Visual Molecular Dynamics Project

HEADER CHROMOSOMAL PROTEIN02-JAN-87 1UBQ
TITLE STRUCTURE OF UBIQUITIN REFINED AT 1.8 ANGSTROMS RESOLUTION
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: UBIQUITIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606
KEYWDS CHROMOSOMAL PROTEIN
EXPDTA X-RAY DIFFRACTION
AUTHOR S.VIJAY-KUMAR,C.E.BUGG,W.J.COOK
REVDAT 5 09-MAR-11 1UBQ 1
REMARK
REVDAT 4 24-FEB-09 1UBQ 1
VERSN
REVDAT 3 01-APR-03 1UBQ 1
JRNL
REVDAT 2 16-JUL-87 1UBQ 1
JRNL REMARK
REVDAT 1 16-APR-87 1UBQ 0
JRNL
AUTH S.VIJAY-KUMAR,C.E.BUGG,W.J.COOK
JRNL
TITL STRUCTURE OF UBIQUITIN REFINED AT 1.8 A RESOLUTION.
JRNL
REF J.MOL.BIOL.
V. 194 531 1987
JRNL
REFN
ISSN 0022-2836
JRNL
PMID 3041007
JRNL
DOI 10.1016/0022-2836(87)90679-6
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH S.VIJAY-KUMAR,C.E.BUGG,K.D.WILKINSON,R.D.VIERSTRA,
REMARK 1 AUTH 2 P.M.HATFIELD,W.J.COOK
REMARK 1 TITL COMPARISON OF THE THREE-DIMENSIONAL STRUCTURES OF HUMAN,
REMARK 1 TITL 2 YEAST, AND OAT UBIQUITIN
REMARK 1 REF J.BIOL.CHEM.
V. 262 6396 1987
REMARK 1 REFN
ISSN 0021-9258
REMARK 1 REFERENCE 2
REMARK 1 AUTH S.VIJAY-KUMAR,C.E.BUGG,K.D.WILKINSON,W.J.COOK
REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF UBIQUITIN AT 2.8 ANGSTROMS
REMARK 1 TITL 2 RESOLUTION
REMARK 1 REF PROC.NATL.ACAD.SCI.USA
V. 82 3582 1985
REMARK 1 REFN
ISSN 0027-8424
REMARK 1 REFERENCE 3
REMARK 1 AUTH W.J.COOK,F.L.SUDDATH,C.E.BUGG,G.GOLDSTEIN
REMARK 1 TITL CRYSTALLIZATION AND PRELIMINARY X-RAY INVESTIGATION OF
REMARK 1 TITL 2 UBIQUITIN, A NON-HISTONE CHROMOSOMAL PROTEIN
REMARK 1 REF J.MOL.BIOL.
V. 130 353 1979
REMARK 1 REFN
ISSN 0022-2836
REMARK 1 REFERENCE 4
REMARK 1 AUTH D.H.SCHLESINGER,G.GOLDSTEIN
REMARK 1 TITL MOLECULAR CONSERVATION OF 74 AMINO ACID SEQUENCE OF
REMARK 1 TITL 2 UBIQUITIN BETWEEN CATTLE AND MAN
REMARK 1 REF NATURE
V. 255 423 1975
REMARK 1 REFN
ISSN 0028-0836
REMARK 2
REMARK 2 RESOLUTION. 1.80 ANGSTROMS.
REMARK 3
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REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
3 REFINEMENT.
3 PROGRAM : PROLSQ
3 AUTHORS : KONNERT,HENDRICKSON
3
3 DATA USED IN REFINEMENT.
3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80
3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL
3 DATA CUTOFF
(SIGMA(F)) : NULL
3 COMPLETENESS FOR RANGE
(%) : NULL
3 NUMBER OF REFLECTIONS
: NULL
3
3 FIT TO DATA USED IN REFINEMENT.
3 CROSS-VALIDATION METHOD
: NULL
3 FREE R VALUE TEST SET SELECTION : NULL
3 R VALUE (WORKING + TEST SET) : 0.176
3 R VALUE
(WORKING SET) : NULL
3 FREE R VALUE
: NULL
3 FREE R VALUE TEST SET SIZE (%) : NULL
3 FREE R VALUE TEST SET COUNT
: NULL
3
3 FIT/AGREEMENT OF MODEL WITH ALL DATA.
3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
3 R VALUE
(WORKING SET, NO CUTOFF) : NULL
3 FREE R VALUE
(NO CUTOFF) : NULL
3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL
3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL
3
3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
3 PROTEIN ATOMS
: 602
3 NUCLEIC ACID ATOMS
:0
3 HETEROGEN ATOMS
:0
3 SOLVENT ATOMS
: 58
3
3 B VALUES.
3 FROM WILSON PLOT
(A**2) : NULL
3 MEAN B VALUE
(OVERALL, A**2) : NULL
3 OVERALL ANISOTROPIC B VALUE.
3 B11 (A**2) : NULL
3 B22 (A**2) : NULL
3 B33 (A**2) : NULL
3 B12 (A**2) : NULL
3 B13 (A**2) : NULL
3 B23 (A**2) : NULL
3
3 ESTIMATED COORDINATE ERROR.
3 ESD FROM LUZZATI PLOT
(A) : NULL
3 ESD FROM SIGMAA
(A) : NULL
3 LOW RESOLUTION CUTOFF
(A) : NULL
3
3 RMS DEVIATIONS FROM IDEAL VALUES.
3 DISTANCE RESTRAINTS.
RMS SIGMA
3 BOND LENGTH
(A) : 0.016 ; NULL
3 ANGLE DISTANCE
(A) : NULL ; NULL
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REMARK 3 INTRAPLANAR 1-4 DISTANCE
(A) : NULL ; NULL
REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL
REMARK 3
REMARK 3 PLANE RESTRAINT
(A) : NULL ; NULL
REMARK 3 CHIRAL-CENTER RESTRAINT
(A**3) : NULL ; NULL
REMARK 3
REMARK 3 NON-BONDED CONTACT RESTRAINTS.
REMARK 3 SINGLE TORSION
(A) : NULL ; NULL
REMARK 3 MULTIPLE TORSION
(A) : NULL ; NULL
REMARK 3 H-BOND (X…Y)
(A) : NULL ; NULL
REMARK 3 H-BOND (X-H…Y)
(A) : NULL ; NULL
REMARK 3
REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS.
REMARK 3 SPECIFIED
(DEGREES) : NULL ; NULL
REMARK 3 PLANAR
(DEGREES) : NULL ; NULL
REMARK 3 STAGGERED
(DEGREES) : NULL ; NULL
REMARK 3 TRANSVERSE
(DEGREES) : NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
REMARK 3 MAIN-CHAIN BOND
(A**2) : NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE
(A**2) : NULL ; NULL
REMARK 3 SIDE-CHAIN BOND
(A**2) : NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE
(A**2) : NULL ; NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1UBQ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE
: X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION
: NULL
REMARK 200 TEMPERATURE
(KELVIN) : NULL
REMARK 200 PH
: NULL
REMARK 200 NUMBER OF CRYSTALS USED
: NULL
REMARK 200
REMARK 200 SYNCHROTRON
(Y/N) : NULL
REMARK 200 RADIATION SOURCE
: NULL
REMARK 200 BEAMLINE
: NULL
REMARK 200 X-RAY GENERATOR MODEL
: NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL
REMARK 200 WAVELENGTH OR RANGE
(A) : NULL
REMARK 200 MONOCHROMATOR
: NULL
REMARK 200 OPTICS
: NULL
REMARK 200
REMARK 200 DETECTOR TYPE
: NULL
REMARK 200 DETECTOR MANUFACTURER
: NULL
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL
REMARK 200 DATA SCALING SOFTWARE
: NULL
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL
REMARK 200 RESOLUTION RANGE HIGH
(A) : NULL
REMARK 200 RESOLUTION RANGE LOW
(A) : NULL
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REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : NULL
REMARK 200 DATA REDUNDANCY
: NULL
REMARK 200 R MERGE
(I) : NULL
REMARK 200 R SYM
(I) : NULL
REMARK 200 FOR THE DATA SET : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL
: NULL
REMARK 200 R MERGE FOR SHELL
(I) : NULL
REMARK 200 R SYM FOR SHELL
(I) : NULL
REMARK 200 FOR SHELL
: NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: NULL
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
REMARK 200 SOFTWARE USED: NULL
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 32.94
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.83
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290
SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290
1555 X,Y,Z
REMARK 290
2555 -X+1/2,-Y,Z+1/2
REMARK 290
3555 -X,Y+1/2,-Z+1/2
REMARK 290
4555 X+1/2,-Y+1/2,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290
MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000
0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000
0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000
0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000
25.42000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000
0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000
14.47500
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REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000
0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000
21.38500
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000
14.47500
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000
25.42000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000
21.38500
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000
0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000
0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000
0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000
0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 OE2 GLU A 16 NH1 ARG A 72 1554 2.02
REMARK 500 NZ LYS A 48 OXT GLY A 76 4467 2.16
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
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REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 LEU A 15 CA – CB – CG ANGL. DEV. = 14.0 DEGREES
REMARK 500 ARG A 54 CD – NE – CZ ANGL. DEV. = 12.4 DEGREES
REMARK 500 ARG A 54 NE – CZ – NH1 ANGL. DEV. = 5.5 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525 M RES CSSEQI
REMARK 525 HOH A 93
DISTANCE = 5.65 ANGSTROMS
REMARK 525 HOH A 114
DISTANCE = 5.45 ANGSTROMS
REMARK 525 HOH A 126
DISTANCE = 5.71 ANGSTROMS
DBREF 1UBQ A 1 76 UNP P62988 UBIQ_HUMAN
1 76
SEQRES 1 A 76 MET GLN ILE PHE VAL LYS THR LEU THR GLY LYS THR ILE
SEQRES 2 A 76 THR LEU GLU VAL GLU PRO SER ASP THR ILE GLU ASN VAL
SEQRES 3 A 76 LYS ALA LYS ILE GLN ASP LYS GLU GLY ILE PRO PRO ASP
SEQRES 4 A 76 GLN GLN ARG LEU ILE PHE ALA GLY LYS GLN LEU GLU ASP
SEQRES 5 A 76 GLY ARG THR LEU SER ASP TYR ASN ILE GLN LYS GLU SER
SEQRES 6 A 76 THR LEU HIS LEU VAL LEU ARG LEU ARG GLY GLY
FORMUL 2 HOH *58(H2 O)
HELIX 1 H1 ILE A 23 GLU A 34 1
12
HELIX 2 H2 LEU A 56 TYR A 59 5
4
SHEET 1 BET 5 GLY A 10 VAL A 17 0
SHEET 2 BET 5 MET A 1 THR A 7 -1
SHEET 3 BET 5 GLU A 64 ARG A 72 1
SHEET 4 BET 5 GLN A 40 PHE A 45 -1
SHEET 5 BET 5 LYS A 48 LEU A 50 -1
CRYST1 50.840 42.770 28.950 90.00 90.00 90.00 P 21 21 21 4
ORIGX1
1.000000 0.000000 0.000000
0.00000
ORIGX2
0.000000 1.000000 0.000000
0.00000
ORIGX3
0.000000 0.000000 1.000000
0.00000
SCALE1
0.019670 0.000000 0.000000
0.00000
SCALE2
0.000000 0.023381 0.000000
0.00000
SCALE3
0.000000 0.000000 0.034542
0.00000
ATOM
1 N MET A 1
27.340 24.430 2.614 1.00 9.67
N
ATOM
2 CA MET A 1
26.266 25.413 2.842 1.00 10.38
C
ATOM
3 C MET A 1
26.913 26.639 3.531 1.00 9.62
C
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ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4 O MET A 1
27.886 26.463 4.263 1.00 9.62
5 CB MET A 1
25.112 24.880 3.649 1.00 13.77
6 CG MET A 1
25.353 24.860 5.134 1.00 16.29
7 SD MET A 1
23.930 23.959 5.904 1.00 17.17
8 CE MET A 1
24.447 23.984 7.620 1.00 16.11
9 N GLN A 2
26.335 27.770 3.258 1.00 9.27
10 CA GLN A 2
26.850 29.021 3.898 1.00 9.07
11 C GLN A 2
26.100 29.253 5.202 1.00 8.72
12 O GLN A 2
24.865 29.024 5.330 1.00 8.22
13 CB GLN A 2
26.733 30.148 2.905 1.00 14.46
14 CG GLN A 2
26.882 31.546 3.409 1.00 17.01
15 CD GLN A 2
26.786 32.562 2.270 1.00 20.10
16 OE1 GLN A 2
27.783 33.160 1.870 1.00 21.89
17 NE2 GLN A 2
25.562 32.733 1.806 1.00 19.49
18 N ILE A 3
26.849 29.656 6.217 1.00 5.87
19 CA ILE A 3
26.235 30.058 7.497 1.00 5.07
20 C ILE A 3
26.882 31.428 7.862 1.00 4.01
21 O ILE A 3
27.906 31.711 7.264 1.00 4.61
22 CB ILE A 3
26.344 29.050 8.645 1.00 6.55
23 CG1 ILE A 3
27.810 28.748 8.999 1.00 4.72
24 CG2 ILE A 3
25.491 27.771 8.287 1.00 5.58
25 CD1 ILE A 3
27.967 28.087 10.417 1.00 10.83
26 N PHE A 4
26.214 32.097 8.771 1.00 4.55
27 CA PHE A 4
26.772 33.436 9.197 1.00 4.68
28 C PHE A 4
27.151 33.362 10.650 1.00 5.30
29 O PHE A 4
26.350 32.778 11.395 1.00 5.58
30 CB PHE A 4
25.695 34.498 8.946 1.00 4.83
31 CG PHE A 4
25.288 34.609 7.499 1.00 7.97
32 CD1 PHE A 4
24.147 33.966 7.038 1.00 6.69
33 CD2 PHE A 4
26.136 35.346 6.640 1.00 8.34
34 CE1 PHE A 4
23.812 34.031 5.677 1.00 9.10
35 CE2 PHE A 4
25.810 35.392 5.267 1.00 10.61
36 CZ PHE A 4
24.620 34.778 4.853 1.00 8.90
37 N VAL A 5
28.260 33.943 11.096 1.00 4.44
38 CA VAL A 5
28.605 33.965 12.503 1.00 3.87
39 C VAL A 5
28.638 35.461 12.900 1.00 4.93
40 O VAL A 5
29.522 36.103 12.320 1.00 6.84
41 CB VAL A 5
29.963 33.317 12.814 1.00 2.99
42 CG1 VAL A 5
30.211 33.394 14.304 1.00 5.28
43 CG2 VAL A 5
29.957 31.838 12.352 1.00 9.13
44 N LYS A 6
27.751 35.867 13.740 1.00 6.04
45 CA LYS A 6
27.691 37.315 14.143 1.00 6.12
46 C LYS A 6
28.469 37.475 15.420 1.00 6.57
47 O LYS A 6
28.213 36.753 16.411 1.00 5.76
48 CB LYS A 6
26.219 37.684 14.307 1.00 7.45
49 CG LYS A 6
25.884 39.139 14.615 1.00 11.12
50 CD LYS A 6
24.348 39.296 14.642 1.00 14.54
51 CE LYS A 6
23.865 40.723 14.749 1.00 18.84
52 NZ LYS A 6
22.375 40.720 14.907 1.00 20.55
53 N THR A 7
29.426 38.430 15.446 1.00 7.41
54 CA THR A 7
30.225 38.643 16.662 1.00 7.48
55 C THR A 7
29.664 39.839 17.434 1.00 8.75
56 O THR A 7
28.850 40.565 16.859 1.00 8.58
57 CB THR A 7
31.744 38.879 16.299 1.00 9.61
O
C
C
S
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
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ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
58 OG1 THR A 7
31.737 40.257 15.824 1.00 11.78
59 CG2 THR A 7
32.260 37.969 15.171 1.00 9.17
60 N LEU A 8
30.132 40.069 18.642 1.00 9.84
61 CA LEU A 8
29.607 41.180 19.467 1.00 14.15
62 C LEU A 8
30.075 42.538 18.984 1.00 17.37
63 O LEU A 8
29.586 43.570 19.483 1.00 17.01
64 CB LEU A 8
29.919 40.890 20.938 1.00 16.63
65 CG LEU A 8
29.183 39.722 21.581 1.00 18.88
66 CD1 LEU A 8
29.308 39.750 23.095 1.00 19.31
67 CD2 LEU A 8
27.700 39.721 21.228 1.00 18.59
68 N THR A 9
30.991 42.571 17.998 1.00 18.33
69 CA THR A 9
31.422 43.940 17.553 1.00 19.24
70 C THR A 9
30.755 44.351 16.277 1.00 19.48
71 O THR A 9
31.207 45.268 15.566 1.00 23.14
72 CB THR A 9
32.979 43.918 17.445 1.00 18.97
73 OG1 THR A 9
33.174 43.067 16.265 1.00 20.24
74 CG2 THR A 9
33.657 43.319 18.672 1.00 19.70
75 N GLY A 10
29.721 43.673 15.885 1.00 19.43
76 CA GLY A 10
28.978 43.960 14.678 1.00 18.74
77 C GLY A 10
29.604 43.507 13.393 1.00 17.62
78 O GLY A 10
29.219 43.981 12.301 1.00 19.74
79 N LYS A 11
30.563 42.623 13.495 1.00 13.56
80 CA LYS A 11
31.191 42.012 12.331 1.00 11.91
81 C LYS A 11
30.459 40.666 12.130 1.00 10.18
82 O LYS A 11
30.253 39.991 13.133 1.00 9.10
83 CB LYS A 11
32.672 41.717 12.505 1.00 13.43
84 CG LYS A 11
33.280 41.086 11.227 1.00 16.69
85 CD LYS A 11
34.762 40.799 11.470 1.00 17.92
86 CE LYS A 11
35.614 40.847 10.240 1.00 20.81
87 NZ LYS A 11
35.100 40.073 9.101 1.00 21.93
88 N THR A 12
30.163 40.338 10.886 1.00 9.63
89 CA THR A 12
29.542 39.020 10.653 1.00 9.85
90 C THR A 12
30.494 38.261 9.729 1.00 11.66
91 O THR A 12
30.849 38.850 8.706 1.00 12.33
92 CB THR A 12
28.113 39.049 10.015 1.00 10.85
93 OG1 THR A 12
27.280 39.722 10.996 1.00 10.91
94 CG2 THR A 12
27.588 37.635 9.715 1.00 9.63
95 N ILE A 13
30.795 37.015 10.095 1.00 10.42
96 CA ILE A 13
31.720 36.289 9.176 1.00 11.84
97 C ILE A 13
30.955 35.211 8.459 1.00 10.55
98 O ILE A 13
30.025 34.618 9.040 1.00 11.92
99 CB ILE A 13
32.995 35.883 9.934 1.00 14.86
100 CG1 ILE A 13
33.306 34.381 9.840 1.00 14.87
101 CG2 ILE A 13
33.109 36.381 11.435 1.00 17.08
102 CD1 ILE A 13
34.535 34.028 10.720 1.00 16.46
103 N THR A 14
31.244 34.986 7.197 1.00 9.39
104 CA THR A 14
30.505 33.884 6.512 1.00 9.63
105 C THR A 14
31.409 32.680 6.446 1.00 11.20
106 O THR A 14
32.619 32.812 6.125 1.00 11.63
107 CB THR A 14
30.091 34.393 5.078 1.00 10.38
108 OG1 THR A 14
31.440 34.513 4.487 1.00 16.30
109 CG2 THR A 14
29.420 35.756 5.119 1.00 11.66
110 N LEU A 15
30.884 31.485 6.666 1.00 8.29
111 CA LEU A 15
31.677 30.275 6.639 1.00 9.03
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
C LEU A 15
O LEU A 15
CB LEU A 15
CG LEU A 15
CD1 LEU A 15
CD2 LEU A 15
N GLU A 16
CA GLU A 16
C GLU A 16
O GLU A 16
CB GLU A 16
CG GLU A 16
CD GLU A 16
OE1 GLU A 16
OE2 GLU A 16
N VAL A 17
CA VAL A 17
C VAL A 17
O VAL A 17
CB VAL A 17
CG1 VAL A 17
CG2 VAL A 17
N GLU A 18
CA GLU A 18
C GLU A 18
O GLU A 18
CB GLU A 18
CG GLU A 18
CD GLU A 18
OE1 GLU A 18
OE2 GLU A 18
N PRO A 19
CA PRO A 19
C PRO A 19
O PRO A 19
CB PRO A 19
CG PRO A 19
CD PRO A 19
N SER A 20
CA SER A 20
C SER A 20
O SER A 20
CB SER A 20
OG SER A 20
N ASP A 21
CA ASP A 21
C ASP A 21
O ASP A 21
CB ASP A 21
CG ASP A 21
OD1 ASP A 21
OD2 ASP A 21
N THR A 22
CA THR A 22
31.022 29.288 5.665 1.00 8.59
29.809 29.395 5.545 1.00 7.79
31.562 29.686 8.045 1.00 11.08
32.631 29.444 9.060 1.00 15.79
33.814 30.390 9.030 1.00 15.88
31.945 29.449 10.436 1.00 15.27
31.834 28.412 5.125 1.00 11.04
31.220 27.341 4.275 1.00 11.50
31.440 26.079 5.080 1.00 10.13
32.576 25.802 5.461 1.00 9.83
31.827 27.262 2.894 1.00 17.22
31.363 28.410 1.962 1.00 23.33
31.671 28.291 0.498 1.00 26.99
30.869 28.621 -0.366 1.00 28.86
32.835 27.861 0.278 1.00 28.90
30.310 25.458 5.384 1.00 8.99
30.288 24.245 6.193 1.00 8.85
29.279 23.227 5.641 1.00 8.04
28.478 23.522 4.725 1.00 8.99
29.903 24.590 7.665 1.00 9.78
30.862 25.496 8.389 1.00 12.05
28.476 25.135 7.705 1.00 10.54
29.380 22.057 6.232 1.00 7.29
28.468 20.940 5.980 1.00 7.08
27.819 20.609 7.316 1.00 6.45
28.449 20.674 8.360 1.00 5.28
29.213 19.697 5.506 1.00 10.28
29.728 19.755 4.060 1.00 12.65
28.754 20.061 2.978 1.00 14.15
27.546 19.992 2.985 1.00 14.33
29.336 20.423 1.904 1.00 18.17
26.559 20.220 7.288 1.00 7.24
25.829 19.825 8.494 1.00 7.07
26.541 18.732 9.251 1.00 6.65
26.333 18.536 10.457 1.00 6.37
24.469 19.332 7.952 1.00 7.61
24.299 20.134 6.704 1.00 8.16
25.714 20.108 6.073 1.00 7.49
27.361 17.959 8.559 1.00 6.80
28.054 16.835 9.210 1.00 6.28
29.258 17.318 9.984 1.00 8.45
29.930 16.477 10.606 1.00 7.26
28.523 15.820 8.182 1.00 8.57
28.946 16.445 6.967 1.00 11.13
29.599 18.599 9.828 1.00 7.50
30.796 19.083 10.566 1.00 7.70
30.491 19.162 12.040 1.00 7.08
29.367 19.523 12.441 1.00 8.11
31.155 20.515 10.048 1.00 11.00
31.923 20.436 8.755 1.00 15.32
32.493 19.374 8.456 1.00 18.03
31.838 21.402 7.968 1.00 14.36
31.510 18.936 12.852 1.00 5.37
31.398 19.064 14.286 1.00 6.01
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
O
O
N
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
C THR A 22
31.593 20.553 14.655 1.00 8.01
O THR A 22
32.159 21.311 13.861 1.00 8.11
CB THR A 22
32.492 18.193 14.995 1.00 8.92
OG1 THR A 22
33.778 18.739 14.516 1.00 10.22
CG2 THR A 22
32.352 16.700 14.630 1.00 9.65
N ILE A 23
31.113 20.863 15.860 1.00 8.32
CA ILE A 23
31.288 22.201 16.417 1.00 9.92
C ILE A 23
32.776 22.519 16.577 1.00 10.01
O ILE A 23
33.233 23.659 16.384 1.00 8.71
CB ILE A 23
30.520 22.300 17.764 1.00 10.78
CG1 ILE A 23
29.006 22.043 17.442 1.00 11.38
CG2 ILE A 23
30.832 23.699 18.358 1.00 10.90
CD1 ILE A 23
28.407 22.948 16.366 1.00 12.30
N GLU A 24
33.548 21.526 16.950 1.00 9.54
CA GLU A 24
35.031 21.722 17.069 1.00 11.81
C GLU A 24
35.615 22.190 15.759 1.00 11.14
O GLU A 24
36.532 23.046 15.724 1.00 10.62
CB GLU A 24
35.667 20.383 17.447 1.00 19.24
CG GLU A 24
37.128 20.293 17.872 1.00 27.76
CD GLU A 24
37.561 18.851 18.082 1.00 32.92
OE1 GLU A 24
37.758 18.024 17.195 1.00 34.80
OE2 GLU A 24
37.628 18.599 19.313 1.00 36.51
N ASN A 25
35.139 21.624 14.662 1.00 9.43
CA ASN A 25
35.590 21.945 13.302 1.00 10.96
C ASN A 25
35.238 23.382 12.920 1.00 9.68
O ASN A 25
36.066 24.109 12.333 1.00 9.33
CB ASN A 25
35.064 20.957 12.255 1.00 16.78
CG ASN A 25
35.541 21.418 10.871 1.00 22.31
OD1 ASN A 25
36.772 21.623 10.676 1.00 25.66
ND2 ASN A 25
34.628 21.595 9.920 1.00 24.70
N VAL A 26
34.007 23.745 13.250 1.00 6.52
CA VAL A 26
33.533 25.097 12.978 1.00 5.53
C VAL A 26
34.441 26.099 13.684 1.00 4.42
O VAL A 26
34.883 27.090 13.093 1.00 3.40
CB VAL A 26
32.060 25.257 13.364 1.00 3.86
CG1 VAL A 26
31.684 26.749 13.342 1.00 7.25
CG2 VAL A 26
31.152 24.421 12.477 1.00 8.12
N LYS A 27
34.734 25.822 14.949 1.00 2.64
CA LYS A 27
35.596 26.715 15.736 1.00 4.14
C LYS A 27
36.975 26.826 15.107 1.00 5.58
O LYS A 27
37.579 27.926 15.159 1.00 4.11
CB LYS A 27
35.715 26.203 17.172 1.00 3.97
CG LYS A 27
34.343 26.445 17.898 1.00 7.45
CD LYS A 27
34.509 26.077 19.360 1.00 9.02
CE LYS A 27
33.206 26.311 20.122 1.00 12.90
NZ LYS A 27
33.455 25.910 21.546 1.00 15.47
N ALA A 28
37.499 25.743 14.571 1.00 6.61
CA ALA A 28
38.794 25.761 13.880 1.00 7.74
C ALA A 28
38.728 26.591 12.611 1.00 9.17
O ALA A 28
39.704 27.346 12.277 1.00 11.45
CB ALA A 28
39.285 24.336 13.566 1.00 7.68
N LYS A 29
37.633 26.543 11.867 1.00 8.96
CA LYS A 29
37.471 27.391 10.668 1.00 7.90
C LYS A 29
37.441 28.882 11.052 1.00 6.92
C
O
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
N
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
O LYS A 29
CB LYS A 29
CG LYS A 29
CD LYS A 29
CE LYS A 29
NZ LYS A 29
N ILE A 30
CA ILE A 30
C ILE A 30
O ILE A 30
CB ILE A 30
CG1 ILE A 30
CG2 ILE A 30
CD1 ILE A 30
N GLN A 31
CA GLN A 31
C GLN A 31
O GLN A 31
CB GLN A 31
CG GLN A 31
CD GLN A 31
OE1 GLN A 31
NE2 GLN A 31
N ASP A 32
CA ASP A 32
C ASP A 32
O ASP A 32
CB ASP A 32
CG ASP A 32
OD1 ASP A 32
OD2 ASP A 32
N LYS A 33
CA LYS A 33
C LYS A 33
O LYS A 33
CB LYS A 33
CG LYS A 33
CD LYS A 33
CE LYS A 33
NZ LYS A 33
N GLU A 34
CA GLU A 34
C GLU A 34
O GLU A 34
CB GLU A 34
CG GLU A 34
CD GLU A 34
OE1 GLU A 34
OE2 GLU A 34
N GLY A 35
CA GLY A 35
C GLY A 35
O GLY A 35
N ILE A 36
38.020 29.772 10.382 1.00 6.87
36.193 27.058 9.911 1.00 10.28
36.153 25.620 9.409 1.00 14.94
34.758 25.280 8.900 1.00 19.69
34.793 24.264 7.767 1.00 22.63
34.914 24.944 6.441 1.00 24.98
36.811 29.170 12.192 1.00 4.57
36.731 30.570 12.645 1.00 5.58
38.148 30.981 13.069 1.00 7.26
38.544 32.150 12.856 1.00 9.46
35.708 30.776 13.806 1.00 5.36
34.228 30.630 13.319 1.00 2.94
35.874 32.138 14.512 1.00 2.78
33.284 30.504 14.552 1.00 2.00
38.883 30.110 13.713 1.00 7.06
40.269 30.508 14.115 1.00 8.67
41.092 30.808 12.851 1.00 10.90
41.828 31.808 12.681 1.00 9.63
40.996 29.399 14.865 1.00 9.12
42.445 29.848 15.182 1.00 10.76
43.090 28.828 16.095 1.00 13.78
42.770 27.655 15.906 1.00 14.48
43.898 29.252 17.050 1.00 14.76
41.001 29.878 11.931 1.00 10.93
41.718 30.022 10.643 1.00 14.01
41.399 31.338 9.967 1.00 14.04
42.260 32.036 9.381 1.00 13.39
41.398 28.780 9.810 1.00 18.01
42.626 28.557 8.928 1.00 24.33
43.666 28.262 9.539 1.00 26.29
42.430 28.812 7.728 1.00 25.17
40.117 31.750 9.988 1.00 14.22
39.808 32.994 9.233 1.00 14.00
39.837 34.271 9.995 1.00 12.37
40.164 35.323 9.345 1.00 12.17
38.615 32.801 8.320 1.00 18.62
37.220 32.822 8.827 1.00 24.00
36.351 33.613 7.838 1.00 27.61
36.322 32.944 6.477 1.00 27.64
35.768 33.945 5.489 1.00 30.06
39.655 34.335 11.285 1.00 10.11
39.676 35.547 12.072 1.00 10.07
40.675 35.527 13.200 1.00 9.32
40.814 36.528 13.911 1.00 11.61
38.290 35.814 12.698 1.00 14.77
37.156 35.985 11.688 1.00 18.75
37.192 37.361 11.033 1.00 22.28
37.519 38.360 11.645 1.00 21.95
36.861 37.320 9.822 1.00 25.19
41.317 34.393 13.432 1.00 7.22
42.345 34.269 14.431 1.00 6.29
41.949 34.076 15.842 1.00 6.93
42.829 34.000 16.739 1.00 7.41
40.642 33.916 16.112 1.00 5.86
O
C
C
C
C
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
N
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
CA ILE A 36
C ILE A 36
O ILE A 36
CB ILE A 36
CG1 ILE A 36
CG2 ILE A 36
CD1 ILE A 36
N PRO A 37
CA PRO A 37
C PRO A 37
O PRO A 37
CB PRO A 37
CG PRO A 37
CD PRO A 37
N PRO A 38
CA PRO A 38
C PRO A 38
O PRO A 38
CB PRO A 38
CG PRO A 38
CD PRO A 38
N ASP A 39
CA ASP A 39
C ASP A 39
O ASP A 39
CB ASP A 39
CG ASP A 39
OD1 ASP A 39
OD2 ASP A 39
N GLN A 40
CA GLN A 40
C GLN A 40
O GLN A 40
CB GLN A 40
CG GLN A 40
CD GLN A 40
OE1 GLN A 40
NE2 GLN A 40
N GLN A 41
CA GLN A 41
C GLN A 41
O GLN A 41
CB GLN A 41
CG GLN A 41
CD GLN A 41
OE1 GLN A 41
NE2 GLN A 41
N ARG A 42
CA ARG A 42
C ARG A 42
O ARG A 42
CB ARG A 42
CG ARG A 42
CD ARG A 42
40.226 33.716 17.509 1.00 6.07
40.449 32.278 17.945 1.00 6.36
39.936 31.336 17.315 1.00 6.18
38.693 34.106 17.595 1.00 7.47
38.471 35.546 17.045 1.00 8.52
38.146 33.932 19.027 1.00 7.36
36.958 35.746 16.680 1.00 9.49
41.189 32.085 19.031 1.00 8.65
41.461 30.751 19.594 1.00 9.18
40.168 30.026 19.918 1.00 9.85
39.264 30.662 20.521 1.00 8.51
42.195 31.142 20.913 1.00 11.42
42.904 32.414 20.553 1.00 9.27
41.822 33.188 19.813 1.00 8.33
40.059 28.758 19.607 1.00 8.71
38.817 28.020 19.889 1.00 9.08
38.421 28.048 21.341 1.00 9.28
37.213 28.036 21.704 1.00 6.50
39.090 26.629 19.325 1.00 10.31
40.082 26.904 18.198 1.00 10.81
41.035 27.909 18.879 1.00 12.00
39.374 28.090 22.240 1.00 11.20
39.063 28.063 23.695 1.00 14.96
38.365 29.335 24.159 1.00 13.99
37.684 29.390 25.221 1.00 13.75
40.340 27.692 24.468 1.00 24.16
40.559 28.585 25.675 1.00 31.06
40.716 29.809 25.456 1.00 35.55
40.549 28.090 26.840 1.00 34.22
38.419 30.373 23.341 1.00 11.60
37.738 31.637 23.712 1.00 10.76
36.334 31.742 23.087 1.00 8.01
35.574 32.618 23.483 1.00 8.96
38.528 32.854 23.182 1.00 11.14
39.919 32.854 23.840 1.00 14.85
40.760 34.036 23.394 1.00 16.11
41.975 34.008 23.624 1.00 20.52
40.140 35.007 22.775 1.00 18.16
36.000 30.860 22.172 1.00 6.52
34.738 30.875 21.473 1.00 3.87
33.589 30.189 22.181 1.00 4.79
33.580 29.009 22.499 1.00 6.34
34.876 30.237 20.066 1.00 4.20
36.012 30.860 19.221 1.00 3.20
36.083 30.194 17.875 1.00 4.89
35.048 29.702 17.393 1.00 5.21
37.228 30.126 17.233 1.00 7.13
32.478 30.917 22.269 1.00 5.73
31.200 30.329 22.780 1.00 6.97
30.210 30.509 21.650 1.00 7.15
29.978 31.726 21.269 1.00 7.33
30.847 30.931 24.118 1.00 13.23
29.412 30.796 24.598 1.00 21.27
29.271 31.314 26.016 1.00 26.14
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
NE ARG A 42
27.875 31.317 26.443 1.00 32.26
CZ ARG A 42
27.132 32.423 26.574 1.00 34.32
NH1 ARG A 42
27.630 33.656 26.461 1.00 35.30
NH2 ARG A 42
25.810 32.299 26.732 1.00 36.39
N LEU A 43
29.694 29.436 21.054 1.00 4.65
CA LEU A 43
28.762 29.573 19.906 1.00 3.51
C LEU A 43
27.331 29.317 20.364 1.00 5.56
O LEU A 43
27.101 28.346 21.097 1.00 4.19
CB LEU A 43
29.151 28.655 18.755 1.00 3.74
CG LEU A 43
30.416 28.912 17.980 1.00 6.32
CD1 LEU A 43
30.738 27.693 17.122 1.00 9.55
CD2 LEU A 43
30.205 30.168 17.129 1.00 6.41
N ILE A 44
26.436 30.232 20.004 1.00 4.58
CA ILE A 44
25.034 30.170 20.401 1.00 5.55
C ILE A 44
24.101 30.149 19.196 1.00 5.46
O ILE A 44
24.196 30.948 18.287 1.00 6.04
CB ILE A 44
24.639 31.426 21.286 1.00 6.80
CG1 ILE A 44
25.646 31.670 22.421 1.00 10.31
CG2 ILE A 44
23.181 31.309 21.824 1.00 7.39
CD1 ILE A 44
25.778 30.436 23.356 1.00 13.90
N PHE A 45
23.141 29.187 19.241 1.00 6.75
CA PHE A 45
22.126 29.062 18.183 1.00 4.70
C PHE A 45
20.835 28.629 18.904 1.00 6.34
O PHE A 45
20.821 27.734 19.749 1.00 5.45
CB PHE A 45
22.494 28.057 17.109 1.00 5.51
CG PHE A 45
21.447 27.869 16.026 1.00 5.98
CD1 PHE A 45
21.325 28.813 15.005 1.00 6.86
CD2 PHE A 45
20.638 26.735 16.053 1.00 5.87
CE1 PHE A 45
20.369 28.648 14.001 1.00 6.68
CE2 PHE A 45
19.677 26.539 15.051 1.00 6.64
CZ PHE A 45
19.593 27.465 14.021 1.00 6.84
N ALA A 46
19.810 29.378 18.578 1.00 6.53
CA ALA A 46
18.443 29.143 19.083 1.00 7.15
C ALA A 46
18.453 28.941 20.591 1.00 9.00
O ALA A 46
17.860 27.994 21.128 1.00 11.15
CB ALA A 46
17.864 27.977 18.346 1.00 8.99
N GLY A 47
19.172 29.808 21.243 1.00 9.35
CA GLY A 47
19.399 29.894 22.655 1.00 11.68
C GLY A 47
20.083 28.729 23.321 1.00 11.14
O GLY A 47
19.991 28.584 24.561 1.00 13.93
N LYS A 48
20.801 27.931 22.578 1.00 10.47
CA LYS A 48
21.550 26.796 23.133 1.00 8.82
C LYS A 48
23.046 27.087 22.913 1.00 7.68
O LYS A 48
23.383 27.627 21.870 1.00 6.47
CB LYS A 48
21.242 25.519 22.391 1.00 9.74
CG LYS A 48
19.762 25.077 22.455 1.00 14.14
CD LYS A 48
19.634 23.885 21.531 1.00 16.32
CE LYS A 48
18.791 24.221 20.313 1.00 20.04
NZ LYS A 48
17.440 24.655 20.827 1.00 23.92
N GLN A 49
23.880 26.727 23.851 1.00 8.89
CA GLN A 49
25.349 26.872 23.643 1.00 7.18
C GLN A 49
25.743 25.586 22.922 1.00 8.23
O GLN A 49
25.325 24.489 23.378 1.00 9.70
CB GLN A 49
26.070 27.025 24.960 1.00 11.67
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
CG GLN A 49
CD GLN A 49
OE1 GLN A 49
NE2 GLN A 49
N LEU A 50
CA LEU A 50
C LEU A 50
O LEU A 50
CB LEU A 50
CG LEU A 50
CD1 LEU A 50
CD2 LEU A 50
N GLU A 51
CA GLU A 51
C GLU A 51
O GLU A 51
CB GLU A 51
CG GLU A 51
CD GLU A 51
OE1 GLU A 51
OE2 GLU A 51
N ASP A 52
CA ASP A 52
C ASP A 52
O ASP A 52
CB ASP A 52
CG ASP A 52
OD1 ASP A 52
OD2 ASP A 52
N GLY A 53
CA GLY A 53
C GLY A 53
O GLY A 53
N ARG A 54
CA ARG A 54
C ARG A 54
O ARG A 54
CB ARG A 54
CG ARG A 54
CD ARG A 54
NE ARG A 54
CZ ARG A 54
NH1 ARG A 54
NH2 ARG A 54
N THR A 55
CA THR A 55
C THR A 55
O THR A 55
CB THR A 55
OG1 THR A 55
CG2 THR A 55
N LEU A 56
CA LEU A 56
C LEU A 56
27.553 27.356 24.695 1.00 15.82
28.262 27.576 26.020 1.00 20.21
29.189 26.840 26.335 1.00 23.23
27.777 28.585 26.739 1.00 20.67
26.465 25.689 21.833 1.00 6.51
26.826 24.521 21.012 1.00 7.41
27.994 23.781 21.643 1.00 8.27
28.904 24.444 22.098 1.00 8.34
27.043 24.992 19.571 1.00 7.13
25.931 25.844 18.959 1.00 7.53
26.203 26.083 17.471 1.00 8.14
24.577 25.190 19.079 1.00 9.11
27.942 22.448 21.648 1.00 9.43
29.015 21.657 22.288 1.00 11.90
29.942 21.106 21.240 1.00 11.49
29.470 20.677 20.190 1.00 9.88
28.348 20.540 23.066 1.00 16.56
29.247 19.456 23.705 1.00 26.06
28.722 19.047 25.066 1.00 29.86
29.139 18.132 25.746 1.00 32.13
27.777 19.842 25.367 1.00 33.44
31.233 21.090 21.459 1.00 12.71
32.262 20.670 20.514 1.00 16.56
32.128 19.364 19.750 1.00 15.83
32.546 19.317 18.558 1.00 17.21
33.638 20.716 21.242 1.00 21.05
34.174 22.129 21.354 1.00 25.12
35.252 22.322 21.958 1.00 28.37
33.544 23.086 20.883 1.00 25.82
31.697 18.311 20.406 1.00 15.00
31.568 16.962 19.825 1.00 11.77
30.320 16.698 19.051 1.00 11.10
30.198 15.657 18.366 1.00 11.25
29.340 17.594 19.076 1.00 8.53
28.108 17.439 18.276 1.00 9.05
28.375 17.999 16.887 1.00 8.96
29.326 18.786 16.690 1.00 11.60
26.926 18.191 18.892 1.00 7.97
26.621 17.799 20.352 1.00 9.62
26.010 16.370 20.280 1.00 12.20
26.975 15.521 20.942 1.00 18.23
27.603 14.423 20.655 1.00 22.08
27.479 13.733 19.537 1.00 23.38
28.519 13.967 21.550 1.00 25.50
27.510 17.689 15.954 1.00 9.05
27.574 18.192 14.563 1.00 9.03
26.482 19.280 14.432 1.00 8.15
25.609 19.388 15.287 1.00 5.91
27.299 17.055 13.533 1.00 11.15
25.925 16.611 13.913 1.00 11.95
28.236 15.864 13.558 1.00 11.71
26.585 20.063 13.378 1.00 6.91
25.594 21.109 13.072 1.00 8.29
24.241 20.436 12.857 1.00 8.05
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
O
O
N
C
C
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
C
N
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
O LEU A 56
23.264 20.951 13.329 1.00 10.17
CB LEU A 56
26.084 21.888 11.833 1.00 6.60
CG LEU A 56
27.426 22.616 11.902 1.00 7.73
CD1 LEU A 56
27.718 23.341 10.578 1.00 9.85
CD2 LEU A 56
27.380 23.721 12.955 1.00 8.64
N SER A 57
24.240 19.233 12.246 1.00 8.92
CA SER A 57
22.924 18.583 12.025 1.00 9.00
C SER A 57
22.229 18.244 13.325 1.00 9.44
O SER A 57
20.963 18.253 13.395 1.00 10.91
CB SER A 57
23.059 17.326 11.154 1.00 10.32
OG SER A 57
23.914 16.395 11.755 1.00 13.59
N ASP A 58
22.997 17.978 14.366 1.00 9.11
CA ASP A 58
22.418 17.638 15.693 1.00 7.91
C ASP A 58
21.460 18.737 16.163 1.00 9.12
O ASP A 58
20.497 18.506 16.900 1.00 8.61
CB ASP A 58
23.461 17.331 16.741 1.00 8.41
CG ASP A 58
24.184 16.016 16.619 1.00 11.50
OD1 ASP A 58
25.303 15.894 17.152 1.00 10.05
OD2 ASP A 58
23.572 15.107 15.975 1.00 11.70
N TYR A 59
21.846 19.954 15.905 1.00 7.97
CA TYR A 59
21.079 21.149 16.251 1.00 8.45
C TYR A 59
20.142 21.590 15.149 1.00 10.98
O TYR A 59
19.499 22.645 15.321 1.00 12.95
CB TYR A 59
22.085 22.254 16.581 1.00 7.94
CG TYR A 59
22.945 21.951 17.785 1.00 6.91
CD1 TYR A 59
24.272 21.544 17.644 1.00 4.59
CD2 TYR A 59
22.437 22.157 19.065 1.00 6.98
CE1 TYR A 59
25.052 21.285 18.776 1.00 5.39
CE2 TYR A 59
23.204 21.907 20.192 1.00 6.52
CZ TYR A 59
24.517 21.470 20.030 1.00 6.76
OH TYR A 59
25.248 21.302 21.191 1.00 7.63
N ASN A 60
19.993 20.884 14.049 1.00 12.38
CA ASN A 60
19.065 21.352 12.999 1.00 13.94
C ASN A 60
19.442 22.745 12.510 1.00 14.16
O ASN A 60
18.571 23.610 12.289 1.00 14.26
CB ASN A 60
17.586 21.282 13.461 1.00 19.23
CG ASN A 60
16.576 21.258 12.315 1.00 22.65
OD1 ASN A 60
15.440 21.819 12.378 1.00 25.45
ND2 ASN A 60
16.924 20.586 11.216 1.00 24.09
N ILE A 61
20.717 22.964 12.260 1.00 11.08
CA ILE A 61
21.184 24.263 11.690 1.00 11.78
C ILE A 61
21.110 24.111 10.173 1.00 13.74
O ILE A 61
21.841 23.198 9.686 1.00 14.60
CB ILE A 61
22.650 24.516 12.172 1.00 11.80
CG1 ILE A 61
22.662 24.819 13.699 1.00 11.56
CG2 ILE A 61
23.376 25.645 11.409 1.00 13.29
CD1 ILE A 61
24.123 24.981 14.195 1.00 11.42
N GLN A 62
20.291 24.875 9.507 1.00 13.97
CA GLN A 62
20.081 24.773 8.033 1.00 15.52
C GLN A 62
20.822 25.914 7.332 1.00 13.94
O GLN A 62
21.323 26.830 8.008 1.00 12.15
CB GLN A 62
18.599 24.736 7.727 1.00 19.53
CG GLN A 62
17.819 23.434 7.900 1.00 26.38
CD GLN A 62
16.509 23.529 7.116 1.00 30.61
O
C
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
OE1 GLN A 62
NE2 GLN A 62
N LYS A 63
CA LYS A 63
C LYS A 63
O LYS A 63
CB LYS A 63
CG LYS A 63
CD LYS A 63
CE LYS A 63
NZ LYS A 63
N GLU A 64
CA GLU A 64
C GLU A 64
O GLU A 64
CB GLU A 64
CG GLU A 64
CD GLU A 64
OE1 GLU A 64
OE2 GLU A 64
N SER A 65
CA SER A 65
C SER A 65
O SER A 65
CB SER A 65
OG SER A 65
N THR A 66
CA THR A 66
C THR A 66
O THR A 66
CB THR A 66
OG1 THR A 66
CG2 THR A 66
N LEU A 67
CA LEU A 67
C LEU A 67
O LEU A 67
CB LEU A 67
CG LEU A 67
CD1 LEU A 67
CD2 LEU A 67
N HIS A 68
CA HIS A 68
C HIS A 68
O HIS A 68
CB HIS A 68
CG HIS A 68
ND1 HIS A 68
CD2 HIS A 68
CE1 HIS A 68
NE2 HIS A 68
N LEU A 69
CA LEU A 69
C LEU A 69
15.446 22.980 7.433 1.00 33.23
16.539 24.293 6.009 1.00 32.71
20.924 25.862 6.006 1.00 11.73
21.656 26.847 5.240 1.00 11.97
21.127 28.240 5.574 1.00 10.41
19.958 28.465 5.842 1.00 9.59
21.631 26.642 3.731 1.00 13.73
20.210 26.423 3.175 1.00 16.98
20.268 26.589 1.656 1.00 20.19
19.202 25.857 0.891 1.00 23.42
17.884 26.544 1.075 1.00 25.97
22.099 29.163 5.605 1.00 10.04
21.907 30.563 5.881 1.00 10.94
21.466 30.953 7.261 1.00 9.74
21.066 32.112 7.533 1.00 9.42
21.023 31.223 4.784 1.00 18.31
21.861 31.342 3.474 1.00 24.16
21.156 30.726 2.311 1.00 29.00
19.942 30.793 2.170 1.00 31.72
21.954 30.152 1.535 1.00 32.61
21.674 30.034 8.191 1.00 6.85
21.419 30.253 9.620 1.00 6.90
22.504 31.228 10.136 1.00 4.72
23.579 31.321 9.554 1.00 3.91
21.637 28.923 10.353 1.00 7.28
20.544 28.047 10.059 1.00 10.56
22.241 31.873 11.241 1.00 4.48
23.212 32.762 11.891 1.00 3.80
23.509 32.224 13.290 1.00 4.60
22.544 31.942 14.034 1.00 5.33
22.699 34.267 11.985 1.00 2.85
22.495 34.690 10.589 1.00 2.15
23.727 35.131 12.722 1.00 3.40
24.790 32.021 13.618 1.00 4.17
25.149 31.609 14.980 1.00 3.85
25.698 32.876 15.669 1.00 3.80
26.158 33.730 14.894 1.00 5.54
26.310 30.594 14.967 1.00 7.18
26.290 29.480 13.960 1.00 9.67
27.393 28.442 14.229 1.00 8.12
24.942 28.807 13.952 1.00 11.66
25.621 32.945 16.950 1.00 2.94
26.179 34.127 17.650 1.00 4.17
27.475 33.651 18.304 1.00 5.32
27.507 32.587 18.958 1.00 7.70
25.214 34.565 18.780 1.00 5.57
23.978 35.121 18.126 1.00 9.95
23.853 36.432 17.781 1.00 13.74
22.824 34.514 17.782 1.00 12.79
22.674 36.627 17.200 1.00 14.75
22.045 35.455 17.173 1.00 16.30
28.525 34.447 18.189 1.00 5.29
29.801 34.145 18.829 1.00 3.97
30.052 35.042 20.004 1.00 5.07
O
N
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
O LEU A 69
CB LEU A 69
CG LEU A 69
CD1 LEU A 69
CD2 LEU A 69
N VAL A 70
CA VAL A 70
C VAL A 70
O VAL A 70
CB VAL A 70
CG1 VAL A 70
CG2 VAL A 70
N LEU A 71
CA LEU A 71
C LEU A 71
O LEU A 71
CB LEU A 71
CG LEU A 71
CD1 LEU A 71
CD2 LEU A 71
N ARG A 72
CA ARG A 72
C ARG A 72
O ARG A 72
CB ARG A 72
CG ARG A 72
CD ARG A 72
NE ARG A 72
CZ ARG A 72
NH1 ARG A 72
NH2 ARG A 72
N LEU A 73
CA LEU A 73
C LEU A 73
O LEU A 73
CB LEU A 73
CG LEU A 73
CD1 LEU A 73
CD2 LEU A 73
N ARG A 74
CA ARG A 74
C ARG A 74
O ARG A 74
CB ARG A 74
CG ARG A 74
CD ARG A 74
NE ARG A 74
CZ ARG A 74
NH1 ARG A 74
NH2 ARG A 74
N GLY A 75
CA GLY A 75
C GLY A 75
O GLY A 75
30.105 36.305 19.788 1.00 4.34
30.925 34.304 17.753 1.00 6.08
32.345 34.183 18.358 1.00 7.37
32.555 32.783 18.870 1.00 6.87
33.361 34.491 17.245 1.00 9.96
30.124 34.533 21.191 1.00 4.29
30.479 35.369 22.374 1.00 6.26
31.901 34.910 22.728 1.00 9.22
32.190 33.696 22.635 1.00 9.36
29.472 35.181 23.498 1.00 8.69
29.821 35.957 24.765 1.00 9.76
28.049 35.454 23.071 1.00 8.54
32.763 35.831 23.090 1.00 12.71
34.145 35.472 23.481 1.00 16.06
34.239 35.353 24.979 1.00 18.09
33.707 36.197 25.728 1.00 19.26
35.114 36.564 22.907 1.00 17.10
35.926 35.979 21.737 1.00 19.37
35.003 35.084 20.920 1.00 17.51
36.533 37.087 20.917 1.00 19.57
34.930 34.384 25.451 1.00 21.47
35.161 34.174 26.896 1.00 25.83
36.671 34.296 27.089 1.00 27.74
37.305 33.233 26.795 1.00 30.65
34.717 32.760 27.286 1.00 28.49
35.752 32.054 28.160 1.00 31.79
35.612 30.577 28.044 1.00 34.05
35.040 30.252 26.730 1.00 35.08
34.338 29.103 26.650 1.00 34.67
34.110 28.437 27.768 1.00 35.02
34.014 28.657 25.457 1.00 34.97
37.197 35.397 27.513 0.45 28.93
38.668 35.502 27.680 0.45 30.76
39.076 34.931 29.031 0.45 32.18
38.297 34.946 29.996 0.45 32.31
39.080 36.941 27.406 0.45 30.53
39.502 37.340 26.002 0.45 30.16
38.684 36.647 24.923 0.45 29.57
39.337 38.854 25.862 0.45 29.11
40.294 34.412 29.045 0.45 33.82
40.873 33.802 30.253 0.45 35.33
41.765 34.829 30.944 0.45 36.22
42.945 34.994 30.583 0.45 36.70
41.651 32.529 29.923 0.45 36.91
41.608 31.444 30.989 0.45 38.62
41.896 30.080 30.456 0.45 39.75
43.311 29.735 30.563 0.45 41.13
44.174 29.905 29.554 0.45 41.91
43.754 30.312 28.356 0.45 42.75
45.477 29.726 29.763 0.45 41.93
41.165 35.531 31.898 0.25 36.31
41.845 36.550 32.686 0.25 36.07
41.251 37.941 32.588 0.25 36.16
41.102 38.523 31.500 0.25 36.26
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
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ATOM 598 N GLY A 76
ATOM 599 CA GLY A 76
ATOM 600 C GLY A 76
ATOM 601 O GLY A 76
ATOM 602 OXT GLY A 76
TER 603
GLY A 76
HETATM 604 O HOH A 77
HETATM 605 O HOH A 78
HETATM 606 O HOH A 79
HETATM 607 O HOH A 80
HETATM 608 O HOH A 81
HETATM 609 O HOH A 82
HETATM 610 O HOH A 83
HETATM 611 O HOH A 84
HETATM 612 O HOH A 85
HETATM 613 O HOH A 86
HETATM 614 O HOH A 87
HETATM 615 O HOH A 88
HETATM 616 O HOH A 89
HETATM 617 O HOH A 90
HETATM 618 O HOH A 91
HETATM 619 O HOH A 92
HETATM 620 O HOH A 93
HETATM 621 O HOH A 94
HETATM 622 O HOH A 95
HETATM 623 O HOH A 96
HETATM 624 O HOH A 97
HETATM 625 O HOH A 98
HETATM 626 O HOH A 99
HETATM 627 O HOH A 100
HETATM 628 O HOH A 101
HETATM 629 O HOH A 102
HETATM 630 O HOH A 103
HETATM 631 O HOH A 104
HETATM 632 O HOH A 105
HETATM 633 O HOH A 106
HETATM 634 O HOH A 107
HETATM 635 O HOH A 108
HETATM 636 O HOH A 109
HETATM 637 O HOH A 110
HETATM 638 O HOH A 111
HETATM 639 O HOH A 112
HETATM 640 O HOH A 113
HETATM 641 O HOH A 114
HETATM 642 O HOH A 115
HETATM 643 O HOH A 116
HETATM 644 O HOH A 117
HETATM 645 O HOH A 118
HETATM 646 O HOH A 119
HETATM 647 O HOH A 120
HETATM 648 O HOH A 121
HETATM 649 O HOH A 122
HETATM 650 O HOH A 123
HETATM 651 O HOH A 124
40.946 38.472 33.757 0.25 36.05
40.373 39.813 33.944 0.25 36.19
40.031 39.992 35.432 0.25 36.20
38.933 40.525 35.687 0.25 36.13
40.862 39.575 36.251 0.25 36.27
N
C
C
O
O
45.747 30.081 19.708 1.00 12.43
19.168 31.868 17.050 1.00 12.65
32.010 38.387 19.636 1.00 12.83
42.084 27.361 21.953 1.00 22.27
21.314 20.644 8.719 1.00 18.33
31.965 38.637 3.699 1.00 31.69
27.707 15.908 4.653 1.00 20.30
19.969 32.720 14.769 1.00 10.14
29.847 13.577 10.864 1.00 29.65
23.893 27.864 1.501 1.00 23.48
19.638 23.312 4.775 1.00 18.40
34.628 29.369 4.779 1.00 26.17
42.240 24.744 25.707 1.00 31.34
30.290 42.500 8.820 1.00 16.49
24.512 39.162 10.841 1.00 13.14
26.557 43.450 19.940 1.00 19.38
42.535 22.385 13.872 1.00 29.35
42.440 26.381 12.686 1.00 29.46
22.651 14.457 13.085 1.00 22.07
35.325 26.551 23.202 1.00 15.20
23.629 20.940 3.146 1.00 15.45
25.928 21.774 2.325 1.00 13.70
33.388 21.973 5.659 1.00 24.89
18.326 23.911 17.697 1.00 24.10
18.160 27.072 10.662 1.00 20.76
34.746 17.167 18.219 1.00 32.86
19.801 32.364 20.210 1.00 21.09
30.285 26.829 22.191 1.00 8.56
44.612 32.306 16.961 1.00 7.69
16.287 25.999 13.142 0.78 28.90
27.101 42.135 15.494 0.51 23.36
37.209 23.795 21.367 0.74 27.88
19.582 32.034 -0.685 0.49 22.24
28.824 25.094 0.886 0.77 36.99
25.146 19.162 25.323 0.87 36.70
20.747 37.769 14.674 0.85 29.64
16.035 17.841 8.765 0.61 23.89
35.712 46.814 12.926 0.48 27.11
15.570 27.475 7.482 0.51 24.18
33.447 21.075 2.918 0.59 26.03
41.116 39.021 13.061 0.63 22.39
32.346 13.689 18.912 0.48 24.09
31.197 13.048 7.920 0.71 29.54
42.853 39.375 29.308 0.64 46.90
39.646 23.959 9.699 0.41 18.25
34.405 45.181 13.420 0.87 26.13
26.517 24.300 27.592 0.41 21.02
40.740 38.734 9.602 0.45 16.60
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
O
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HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
HETATM
MASTER
END
652 O
653 O
654 O
655 O
656 O
657 O
658 O
659 O
660 O
661 O
274
HOH A 125
HOH A 126
HOH A 127
HOH A 128
HOH A 129
HOH A 130
HOH A 131
HOH A 132
HOH A 133
HOH A 134
0 0 2 5
31.494 18.276 23.170 0.67 26.53
37.752 30.947 1.059 0.87 32.52
31.771 16.941 7.511 0.64 15.94
41.628 24.537 10.145 0.57 22.53
28.988 22.175 -1.744 0.56 29.32
14.882 16.539 10.692 0.53 24.82
32.589 40.385 7.523 0.36 26.01
38.363 30.369 5.579 0.49 35.45
27.841 46.062 17.589 0.81 32.15
37.667 43.421 17.000 0.50 33.32
0 0 6 660 1 0 6
O
O
O
O
O
O
O
O
O
O
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HEADER CHROMOSOMAL PROTEIN
02-JAN-87 1UBQ
TITLE STRUCTURE OF UBIQUITIN REFINED AT 1.8 ANGSTROMS RESOLUTION
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: UBIQUITIN;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606
KEYWDS CHROMOSOMAL PROTEIN
EXPDTA X-RAY DIFFRACTION
AUTHOR S.VIJAY-KUMAR,C.E.BUGG,W.J.COOK
REVDAT 5 09-MAR-11 1UBQ 1
REMARK
REVDAT 4 24-FEB-09 1UBQ 1
VERSN
REVDAT 3 01-APR-03 1UBQ 1
JRNL
REVDAT 2 16-JUL-87 1UBQ 1
JRNL REMARK
REVDAT 1 16-APR-87 1UBQ 0
JRNL
AUTH S.VIJAY-KUMAR,C.E.BUGG,W.J.COOK
JRNL
TITL STRUCTURE OF UBIQUITIN REFINED AT 1.8 A RESOLUTION.
JRNL
REF J.MOL.BIOL.
V. 194 531 1987
JRNL
REFN
ISSN 0022-2836
JRNL
PMID 3041007
JRNL
DOI 10.1016/0022-2836(87)90679-6
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH S.VIJAY-KUMAR,C.E.BUGG,K.D.WILKINSON,R.D.VIERSTRA,
REMARK 1 AUTH 2 P.M.HATFIELD,W.J.COOK
REMARK 1 TITL COMPARISON OF THE THREE-DIMENSIONAL STRUCTURES OF HUMAN,
REMARK 1 TITL 2 YEAST, AND OAT UBIQUITIN
REMARK 1 REF J.BIOL.CHEM.
V. 262 6396 1987
REMARK 1 REFN
ISSN 0021-9258
REMARK 1 REFERENCE 2
REMARK 1 AUTH S.VIJAY-KUMAR,C.E.BUGG,K.D.WILKINSON,W.J.COOK
REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF UBIQUITIN AT 2.8 ANGSTROMS
REMARK 1 TITL 2 RESOLUTION
REMARK 1 REF PROC.NATL.ACAD.SCI.USA
V. 82 3582 1985
REMARK 1 REFN
ISSN 0027-8424
REMARK 1 REFERENCE 3
REMARK 1 AUTH W.J.COOK,F.L.SUDDATH,C.E.BUGG,G.GOLDSTEIN
REMARK 1 TITL CRYSTALLIZATION AND PRELIMINARY X-RAY INVESTIGATION OF
REMARK 1 TITL 2 UBIQUITIN, A NON-HISTONE CHROMOSOMAL PROTEIN
REMARK 1 REF J.MOL.BIOL.
V. 130 353 1979
REMARK 1 REFN
ISSN 0022-2836
REMARK 1 REFERENCE 4
REMARK 1 AUTH D.H.SCHLESINGER,G.GOLDSTEIN
REMARK 1 TITL MOLECULAR CONSERVATION OF 74 AMINO ACID SEQUENCE OF
REMARK 1 TITL 2 UBIQUITIN BETWEEN CATTLE AND MAN
REMARK 1 REF NATURE
V. 255 423 1975
REMARK 1 REFN
ISSN 0028-0836
REMARK 2
REMARK 2 RESOLUTION. 1.80 ANGSTROMS.
REMARK 3
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REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
REMARK
3 REFINEMENT.
3 PROGRAM : PROLSQ
3 AUTHORS : KONNERT,HENDRICKSON
3
3 DATA USED IN REFINEMENT.
3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80
3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL
3 DATA CUTOFF
(SIGMA(F)) : NULL
3 COMPLETENESS FOR RANGE
(%) : NULL
3 NUMBER OF REFLECTIONS
: NULL
3
3 FIT TO DATA USED IN REFINEMENT.
3 CROSS-VALIDATION METHOD
: NULL
3 FREE R VALUE TEST SET SELECTION : NULL
3 R VALUE (WORKING + TEST SET) : 0.176
3 R VALUE
(WORKING SET) : NULL
3 FREE R VALUE
: NULL
3 FREE R VALUE TEST SET SIZE (%) : NULL
3 FREE R VALUE TEST SET COUNT
: NULL
3
3 FIT/AGREEMENT OF MODEL WITH ALL DATA.
3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
3 R VALUE
(WORKING SET, NO CUTOFF) : NULL
3 FREE R VALUE
(NO CUTOFF) : NULL
3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL
3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL
3
3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
3 PROTEIN ATOMS
: 602
3 NUCLEIC ACID ATOMS
:0
3 HETEROGEN ATOMS
:0
3 SOLVENT ATOMS
: 58
3
3 B VALUES.
3 FROM WILSON PLOT
(A**2) : NULL
3 MEAN B VALUE
(OVERALL, A**2) : NULL
3 OVERALL ANISOTROPIC B VALUE.
3 B11 (A**2) : NULL
3 B22 (A**2) : NULL
3 B33 (A**2) : NULL
3 B12 (A**2) : NULL
3 B13 (A**2) : NULL
3 B23 (A**2) : NULL
3
3 ESTIMATED COORDINATE ERROR.
3 ESD FROM LUZZATI PLOT
(A) : NULL
3 ESD FROM SIGMAA
(A) : NULL
3 LOW RESOLUTION CUTOFF
(A) : NULL
3
3 RMS DEVIATIONS FROM IDEAL VALUES.
3 DISTANCE RESTRAINTS.
RMS SIGMA
3 BOND LENGTH
(A) : 0.016 ; NULL
3 ANGLE DISTANCE
(A) : NULL ; NULL
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REMARK 3 INTRAPLANAR 1-4 DISTANCE
(A) : NULL ; NULL
REMARK 3 H-BOND OR METAL COORDINATION (A) : NULL ; NULL
REMARK 3
REMARK 3 PLANE RESTRAINT
(A) : NULL ; NULL
REMARK 3 CHIRAL-CENTER RESTRAINT
(A**3) : NULL ; NULL
REMARK 3
REMARK 3 NON-BONDED CONTACT RESTRAINTS.
REMARK 3 SINGLE TORSION
(A) : NULL ; NULL
REMARK 3 MULTIPLE TORSION
(A) : NULL ; NULL
REMARK 3 H-BOND (X…Y)
(A) : NULL ; NULL
REMARK 3 H-BOND (X-H…Y)
(A) : NULL ; NULL
REMARK 3
REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINTS.
REMARK 3 SPECIFIED
(DEGREES) : NULL ; NULL
REMARK 3 PLANAR
(DEGREES) : NULL ; NULL
REMARK 3 STAGGERED
(DEGREES) : NULL ; NULL
REMARK 3 TRANSVERSE
(DEGREES) : NULL ; NULL
REMARK 3
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
REMARK 3 MAIN-CHAIN BOND
(A**2) : NULL ; NULL
REMARK 3 MAIN-CHAIN ANGLE
(A**2) : NULL ; NULL
REMARK 3 SIDE-CHAIN BOND
(A**2) : NULL ; NULL
REMARK 3 SIDE-CHAIN ANGLE
(A**2) : NULL ; NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1UBQ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE
: X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION
: NULL
REMARK 200 TEMPERATURE
(KELVIN) : NULL
REMARK 200 PH
: NULL
REMARK 200 NUMBER OF CRYSTALS USED
: NULL
REMARK 200
REMARK 200 SYNCHROTRON
(Y/N) : NULL
REMARK 200 RADIATION SOURCE
: NULL
REMARK 200 BEAMLINE
: NULL
REMARK 200 X-RAY GENERATOR MODEL
: NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL
REMARK 200 WAVELENGTH OR RANGE
(A) : NULL
REMARK 200 MONOCHROMATOR
: NULL
REMARK 200 OPTICS
: NULL
REMARK 200
REMARK 200 DETECTOR TYPE
: NULL
REMARK 200 DETECTOR MANUFACTURER
: NULL
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL
REMARK 200 DATA SCALING SOFTWARE
: NULL
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL
REMARK 200 RESOLUTION RANGE HIGH
(A) : NULL
REMARK 200 RESOLUTION RANGE LOW
(A) : NULL
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REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : NULL
REMARK 200 DATA REDUNDANCY
: NULL
REMARK 200 R MERGE
(I) : NULL
REMARK 200 R SYM
(I) : NULL
REMARK 200 FOR THE DATA SET : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL
: NULL
REMARK 200 R MERGE FOR SHELL
(I) : NULL
REMARK 200 R SYM FOR SHELL
(I) : NULL
REMARK 200 FOR SHELL
: NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: NULL
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
REMARK 200 SOFTWARE USED: NULL
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 32.94
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.83
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
REMARK 290
REMARK 290
SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290
1555 X,Y,Z
REMARK 290
2555 -X+1/2,-Y,Z+1/2
REMARK 290
3555 -X,Y+1/2,-Z+1/2
REMARK 290
4555 X+1/2,-Y+1/2,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290
MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000
0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000
0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000
0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000
25.42000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000
0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000
14.47500
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000
0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000
21.38500
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000
14.47500
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000
25.42000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000
21.38500
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000
0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000
0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000
0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000
0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375
REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.
REMARK 500
REMARK 500 DISTANCE CUTOFF:
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE
REMARK 500 OE2 GLU A 16 NH1 ARG A 72 1554 2.02
REMARK 500 NZ LYS A 48 OXT GLY A 76 4467 2.16
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 LEU A 15 CA – CB – CG ANGL. DEV. = 14.0 DEGREES
REMARK 500 ARG A 54 CD – NE – CZ ANGL. DEV. = 12.4 DEGREES
REMARK 500 ARG A 54 NE – CZ – NH1 ANGL. DEV. = 5.5 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 525
REMARK 525 SOLVENT
REMARK 525
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
REMARK 525 NUMBER; I=INSERTION CODE):
REMARK 525
REMARK 525 M RES CSSEQI
REMARK 525 HOH A 93
DISTANCE = 5.65 ANGSTROMS
REMARK 525 HOH A 114
DISTANCE = 5.45 ANGSTROMS
REMARK 525 HOH A 126
DISTANCE = 5.71 ANGSTROMS
DBREF 1UBQ A 1 76 UNP P62988 UBIQ_HUMAN
1 76
SEQRES 1 A 76 MET GLN ILE PHE VAL LYS THR LEU THR GLY LYS THR ILE
SEQRES 2 A 76 THR LEU GLU VAL GLU PRO SER ASP THR ILE GLU ASN VAL
SEQRES 3 A 76 LYS ALA LYS ILE GLN ASP LYS GLU GLY ILE PRO PRO ASP
SEQRES 4 A 76 GLN GLN ARG LEU ILE PHE ALA GLY LYS GLN LEU GLU ASP
SEQRES 5 A 76 GLY ARG THR LEU SER ASP TYR ASN ILE GLN LYS GLU SER
SEQRES 6 A 76 THR LEU HIS LEU VAL LEU ARG LEU ARG GLY GLY
FORMUL 2 HOH *58(H2 O)
HELIX 1 H1 ILE A 23 GLU A 34 1
12
HELIX 2 H2 LEU A 56 TYR A 59 5
4
SHEET 1 BET 5 GLY A 10 VAL A 17 0
SHEET 2 BET 5 MET A 1 THR A 7 -1
SHEET 3 BET 5 GLU A 64 ARG A 72 1
SHEET 4 BET 5 GLN A 40 PHE A 45 -1
SHEET 5 BET 5 LYS A 48 LEU A 50 -1
CRYST1 50.840 42.770 28.950 90.00 90.00 90.00 P 21 21 21 4
ORIGX1
1.000000 0.000000 0.000000
0.00000
ORIGX2
0.000000 1.000000 0.000000
0.00000
ORIGX3
0.000000 0.000000 1.000000
0.00000
SCALE1
0.019670 0.000000 0.000000
0.00000
SCALE2
0.000000 0.023381 0.000000
0.00000
SCALE3
0.000000 0.000000 0.034542
0.00000
ATOM
1 N MET A 1
27.340 24.430 2.614 1.00 9.67
N
ATOM
2 CA MET A 1
26.266 25.413 2.842 1.00 10.38
C
ATOM
3 C MET A 1
26.913 26.639 3.531 1.00 9.62
C
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ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
4 O MET A 1
27.886 26.463 4.263 1.00 9.62
5 CB MET A 1
25.112 24.880 3.649 1.00 13.77
6 CG MET A 1
25.353 24.860 5.134 1.00 16.29
7 SD MET A 1
23.930 23.959 5.904 1.00 17.17
8 CE MET A 1
24.447 23.984 7.620 1.00 16.11
9 N GLN A 2
26.335 27.770 3.258 1.00 9.27
10 CA GLN A 2
26.850 29.021 3.898 1.00 9.07
11 C GLN A 2
26.100 29.253 5.202 1.00 8.72
12 O GLN A 2
24.865 29.024 5.330 1.00 8.22
13 CB GLN A 2
26.733 30.148 2.905 1.00 14.46
14 CG GLN A 2
26.882 31.546 3.409 1.00 17.01
15 CD GLN A 2
26.786 32.562 2.270 1.00 20.10
16 OE1 GLN A 2
27.783 33.160 1.870 1.00 21.89
17 NE2 GLN A 2
25.562 32.733 1.806 1.00 19.49
18 N ILE A 3
26.849 29.656 6.217 1.00 5.87
19 CA ILE A 3
26.235 30.058 7.497 1.00 5.07
20 C ILE A 3
26.882 31.428 7.862 1.00 4.01
21 O ILE A 3
27.906 31.711 7.264 1.00 4.61
22 CB ILE A 3
26.344 29.050 8.645 1.00 6.55
23 CG1 ILE A 3
27.810 28.748 8.999 1.00 4.72
24 CG2 ILE A 3
25.491 27.771 8.287 1.00 5.58
25 CD1 ILE A 3
27.967 28.087 10.417 1.00 10.83
26 N PHE A 4
26.214 32.097 8.771 1.00 4.55
27 CA PHE A 4
26.772 33.436 9.197 1.00 4.68
28 C PHE A 4
27.151 33.362 10.650 1.00 5.30
29 O PHE A 4
26.350 32.778 11.395 1.00 5.58
30 CB PHE A 4
25.695 34.498 8.946 1.00 4.83
31 CG PHE A 4
25.288 34.609 7.499 1.00 7.97
32 CD1 PHE A 4
24.147 33.966 7.038 1.00 6.69
33 CD2 PHE A 4
26.136 35.346 6.640 1.00 8.34
34 CE1 PHE A 4
23.812 34.031 5.677 1.00 9.10
35 CE2 PHE A 4
25.810 35.392 5.267 1.00 10.61
36 CZ PHE A 4
24.620 34.778 4.853 1.00 8.90
37 N VAL A 5
28.260 33.943 11.096 1.00 4.44
38 CA VAL A 5
28.605 33.965 12.503 1.00 3.87
39 C VAL A 5
28.638 35.461 12.900 1.00 4.93
40 O VAL A 5
29.522 36.103 12.320 1.00 6.84
41 CB VAL A 5
29.963 33.317 12.814 1.00 2.99
42 CG1 VAL A 5
30.211 33.394 14.304 1.00 5.28
43 CG2 VAL A 5
29.957 31.838 12.352 1.00 9.13
44 N LYS A 6
27.751 35.867 13.740 1.00 6.04
45 CA LYS A 6
27.691 37.315 14.143 1.00 6.12
46 C LYS A 6
28.469 37.475 15.420 1.00 6.57
47 O LYS A 6
28.213 36.753 16.411 1.00 5.76
48 CB LYS A 6
26.219 37.684 14.307 1.00 7.45
49 CG LYS A 6
25.884 39.139 14.615 1.00 11.12
50 CD LYS A 6
24.348 39.296 14.642 1.00 14.54
51 CE LYS A 6
23.865 40.723 14.749 1.00 18.84
52 NZ LYS A 6
22.375 40.720 14.907 1.00 20.55
53 N THR A 7
29.426 38.430 15.446 1.00 7.41
54 CA THR A 7
30.225 38.643 16.662 1.00 7.48
55 C THR A 7
29.664 39.839 17.434 1.00 8.75
56 O THR A 7
28.850 40.565 16.859 1.00 8.58
57 CB THR A 7
31.744 38.879 16.299 1.00 9.61
O
C
C
S
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
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ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
58 OG1 THR A 7
31.737 40.257 15.824 1.00 11.78
59 CG2 THR A 7
32.260 37.969 15.171 1.00 9.17
60 N LEU A 8
30.132 40.069 18.642 1.00 9.84
61 CA LEU A 8
29.607 41.180 19.467 1.00 14.15
62 C LEU A 8
30.075 42.538 18.984 1.00 17.37
63 O LEU A 8
29.586 43.570 19.483 1.00 17.01
64 CB LEU A 8
29.919 40.890 20.938 1.00 16.63
65 CG LEU A 8
29.183 39.722 21.581 1.00 18.88
66 CD1 LEU A 8
29.308 39.750 23.095 1.00 19.31
67 CD2 LEU A 8
27.700 39.721 21.228 1.00 18.59
68 N THR A 9
30.991 42.571 17.998 1.00 18.33
69 CA THR A 9
31.422 43.940 17.553 1.00 19.24
70 C THR A 9
30.755 44.351 16.277 1.00 19.48
71 O THR A 9
31.207 45.268 15.566 1.00 23.14
72 CB THR A 9
32.979 43.918 17.445 1.00 18.97
73 OG1 THR A 9
33.174 43.067 16.265 1.00 20.24
74 CG2 THR A 9
33.657 43.319 18.672 1.00 19.70
75 N GLY A 10
29.721 43.673 15.885 1.00 19.43
76 CA GLY A 10
28.978 43.960 14.678 1.00 18.74
77 C GLY A 10
29.604 43.507 13.393 1.00 17.62
78 O GLY A 10
29.219 43.981 12.301 1.00 19.74
79 N LYS A 11
30.563 42.623 13.495 1.00 13.56
80 CA LYS A 11
31.191 42.012 12.331 1.00 11.91
81 C LYS A 11
30.459 40.666 12.130 1.00 10.18
82 O LYS A 11
30.253 39.991 13.133 1.00 9.10
83 CB LYS A 11
32.672 41.717 12.505 1.00 13.43
84 CG LYS A 11
33.280 41.086 11.227 1.00 16.69
85 CD LYS A 11
34.762 40.799 11.470 1.00 17.92
86 CE LYS A 11
35.614 40.847 10.240 1.00 20.81
87 NZ LYS A 11
35.100 40.073 9.101 1.00 21.93
88 N THR A 12
30.163 40.338 10.886 1.00 9.63
89 CA THR A 12
29.542 39.020 10.653 1.00 9.85
90 C THR A 12
30.494 38.261 9.729 1.00 11.66
91 O THR A 12
30.849 38.850 8.706 1.00 12.33
92 CB THR A 12
28.113 39.049 10.015 1.00 10.85
93 OG1 THR A 12
27.280 39.722 10.996 1.00 10.91
94 CG2 THR A 12
27.588 37.635 9.715 1.00 9.63
95 N ILE A 13
30.795 37.015 10.095 1.00 10.42
96 CA ILE A 13
31.720 36.289 9.176 1.00 11.84
97 C ILE A 13
30.955 35.211 8.459 1.00 10.55
98 O ILE A 13
30.025 34.618 9.040 1.00 11.92
99 CB ILE A 13
32.995 35.883 9.934 1.00 14.86
100 CG1 ILE A 13
33.306 34.381 9.840 1.00 14.87
101 CG2 ILE A 13
33.109 36.381 11.435 1.00 17.08
102 CD1 ILE A 13
34.535 34.028 10.720 1.00 16.46
103 N THR A 14
31.244 34.986 7.197 1.00 9.39
104 CA THR A 14
30.505 33.884 6.512 1.00 9.63
105 C THR A 14
31.409 32.680 6.446 1.00 11.20
106 O THR A 14
32.619 32.812 6.125 1.00 11.63
107 CB THR A 14
30.091 34.393 5.078 1.00 10.38
108 OG1 THR A 14
31.440 34.513 4.487 1.00 16.30
109 CG2 THR A 14
29.420 35.756 5.119 1.00 11.66
110 N LEU A 15
30.884 31.485 6.666 1.00 8.29
111 CA LEU A 15
31.677 30.275 6.639 1.00 9.03
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
O
C
N
C
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ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
C LEU A 15
O LEU A 15
CB LEU A 15
CG LEU A 15
CD1 LEU A 15
CD2 LEU A 15
N GLU A 16
CA GLU A 16
C GLU A 16
O GLU A 16
CB GLU A 16
CG GLU A 16
CD GLU A 16
OE1 GLU A 16
OE2 GLU A 16
N VAL A 17
CA VAL A 17
C VAL A 17
O VAL A 17
CB VAL A 17
CG1 VAL A 17
CG2 VAL A 17
N GLU A 18
CA GLU A 18
C GLU A 18
O GLU A 18
CB GLU A 18
CG GLU A 18
CD GLU A 18
OE1 GLU A 18
OE2 GLU A 18
N PRO A 19
CA PRO A 19
C PRO A 19
O PRO A 19
CB PRO A 19
CG PRO A 19
CD PRO A 19
N SER A 20
CA SER A 20
C SER A 20
O SER A 20
CB SER A 20
OG SER A 20
N ASP A 21
CA ASP A 21
C ASP A 21
O ASP A 21
CB ASP A 21
CG ASP A 21
OD1 ASP A 21
OD2 ASP A 21
N THR A 22
CA THR A 22
31.022 29.288 5.665 1.00 8.59
29.809 29.395 5.545 1.00 7.79
31.562 29.686 8.045 1.00 11.08
32.631 29.444 9.060 1.00 15.79
33.814 30.390 9.030 1.00 15.88
31.945 29.449 10.436 1.00 15.27
31.834 28.412 5.125 1.00 11.04
31.220 27.341 4.275 1.00 11.50
31.440 26.079 5.080 1.00 10.13
32.576 25.802 5.461 1.00 9.83
31.827 27.262 2.894 1.00 17.22
31.363 28.410 1.962 1.00 23.33
31.671 28.291 0.498 1.00 26.99
30.869 28.621 -0.366 1.00 28.86
32.835 27.861 0.278 1.00 28.90
30.310 25.458 5.384 1.00 8.99
30.288 24.245 6.193 1.00 8.85
29.279 23.227 5.641 1.00 8.04
28.478 23.522 4.725 1.00 8.99
29.903 24.590 7.665 1.00 9.78
30.862 25.496 8.389 1.00 12.05
28.476 25.135 7.705 1.00 10.54
29.380 22.057 6.232 1.00 7.29
28.468 20.940 5.980 1.00 7.08
27.819 20.609 7.316 1.00 6.45
28.449 20.674 8.360 1.00 5.28
29.213 19.697 5.506 1.00 10.28
29.728 19.755 4.060 1.00 12.65
28.754 20.061 2.978 1.00 14.15
27.546 19.992 2.985 1.00 14.33
29.336 20.423 1.904 1.00 18.17
26.559 20.220 7.288 1.00 7.24
25.829 19.825 8.494 1.00 7.07
26.541 18.732 9.251 1.00 6.65
26.333 18.536 10.457 1.00 6.37
24.469 19.332 7.952 1.00 7.61
24.299 20.134 6.704 1.00 8.16
25.714 20.108 6.073 1.00 7.49
27.361 17.959 8.559 1.00 6.80
28.054 16.835 9.210 1.00 6.28
29.258 17.318 9.984 1.00 8.45
29.930 16.477 10.606 1.00 7.26
28.523 15.820 8.182 1.00 8.57
28.946 16.445 6.967 1.00 11.13
29.599 18.599 9.828 1.00 7.50
30.796 19.083 10.566 1.00 7.70
30.491 19.162 12.040 1.00 7.08
29.367 19.523 12.441 1.00 8.11
31.155 20.515 10.048 1.00 11.00
31.923 20.436 8.755 1.00 15.32
32.493 19.374 8.456 1.00 18.03
31.838 21.402 7.968 1.00 14.36
31.510 18.936 12.852 1.00 5.37
31.398 19.064 14.286 1.00 6.01
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
O
O
N
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
C THR A 22
31.593 20.553 14.655 1.00 8.01
O THR A 22
32.159 21.311 13.861 1.00 8.11
CB THR A 22
32.492 18.193 14.995 1.00 8.92
OG1 THR A 22
33.778 18.739 14.516 1.00 10.22
CG2 THR A 22
32.352 16.700 14.630 1.00 9.65
N ILE A 23
31.113 20.863 15.860 1.00 8.32
CA ILE A 23
31.288 22.201 16.417 1.00 9.92
C ILE A 23
32.776 22.519 16.577 1.00 10.01
O ILE A 23
33.233 23.659 16.384 1.00 8.71
CB ILE A 23
30.520 22.300 17.764 1.00 10.78
CG1 ILE A 23
29.006 22.043 17.442 1.00 11.38
CG2 ILE A 23
30.832 23.699 18.358 1.00 10.90
CD1 ILE A 23
28.407 22.948 16.366 1.00 12.30
N GLU A 24
33.548 21.526 16.950 1.00 9.54
CA GLU A 24
35.031 21.722 17.069 1.00 11.81
C GLU A 24
35.615 22.190 15.759 1.00 11.14
O GLU A 24
36.532 23.046 15.724 1.00 10.62
CB GLU A 24
35.667 20.383 17.447 1.00 19.24
CG GLU A 24
37.128 20.293 17.872 1.00 27.76
CD GLU A 24
37.561 18.851 18.082 1.00 32.92
OE1 GLU A 24
37.758 18.024 17.195 1.00 34.80
OE2 GLU A 24
37.628 18.599 19.313 1.00 36.51
N ASN A 25
35.139 21.624 14.662 1.00 9.43
CA ASN A 25
35.590 21.945 13.302 1.00 10.96
C ASN A 25
35.238 23.382 12.920 1.00 9.68
O ASN A 25
36.066 24.109 12.333 1.00 9.33
CB ASN A 25
35.064 20.957 12.255 1.00 16.78
CG ASN A 25
35.541 21.418 10.871 1.00 22.31
OD1 ASN A 25
36.772 21.623 10.676 1.00 25.66
ND2 ASN A 25
34.628 21.595 9.920 1.00 24.70
N VAL A 26
34.007 23.745 13.250 1.00 6.52
CA VAL A 26
33.533 25.097 12.978 1.00 5.53
C VAL A 26
34.441 26.099 13.684 1.00 4.42
O VAL A 26
34.883 27.090 13.093 1.00 3.40
CB VAL A 26
32.060 25.257 13.364 1.00 3.86
CG1 VAL A 26
31.684 26.749 13.342 1.00 7.25
CG2 VAL A 26
31.152 24.421 12.477 1.00 8.12
N LYS A 27
34.734 25.822 14.949 1.00 2.64
CA LYS A 27
35.596 26.715 15.736 1.00 4.14
C LYS A 27
36.975 26.826 15.107 1.00 5.58
O LYS A 27
37.579 27.926 15.159 1.00 4.11
CB LYS A 27
35.715 26.203 17.172 1.00 3.97
CG LYS A 27
34.343 26.445 17.898 1.00 7.45
CD LYS A 27
34.509 26.077 19.360 1.00 9.02
CE LYS A 27
33.206 26.311 20.122 1.00 12.90
NZ LYS A 27
33.455 25.910 21.546 1.00 15.47
N ALA A 28
37.499 25.743 14.571 1.00 6.61
CA ALA A 28
38.794 25.761 13.880 1.00 7.74
C ALA A 28
38.728 26.591 12.611 1.00 9.17
O ALA A 28
39.704 27.346 12.277 1.00 11.45
CB ALA A 28
39.285 24.336 13.566 1.00 7.68
N LYS A 29
37.633 26.543 11.867 1.00 8.96
CA LYS A 29
37.471 27.391 10.668 1.00 7.90
C LYS A 29
37.441 28.882 11.052 1.00 6.92
C
O
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
N
C
C
O
C
N
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
O LYS A 29
CB LYS A 29
CG LYS A 29
CD LYS A 29
CE LYS A 29
NZ LYS A 29
N ILE A 30
CA ILE A 30
C ILE A 30
O ILE A 30
CB ILE A 30
CG1 ILE A 30
CG2 ILE A 30
CD1 ILE A 30
N GLN A 31
CA GLN A 31
C GLN A 31
O GLN A 31
CB GLN A 31
CG GLN A 31
CD GLN A 31
OE1 GLN A 31
NE2 GLN A 31
N ASP A 32
CA ASP A 32
C ASP A 32
O ASP A 32
CB ASP A 32
CG ASP A 32
OD1 ASP A 32
OD2 ASP A 32
N LYS A 33
CA LYS A 33
C LYS A 33
O LYS A 33
CB LYS A 33
CG LYS A 33
CD LYS A 33
CE LYS A 33
NZ LYS A 33
N GLU A 34
CA GLU A 34
C GLU A 34
O GLU A 34
CB GLU A 34
CG GLU A 34
CD GLU A 34
OE1 GLU A 34
OE2 GLU A 34
N GLY A 35
CA GLY A 35
C GLY A 35
O GLY A 35
N ILE A 36
38.020 29.772 10.382 1.00 6.87
36.193 27.058 9.911 1.00 10.28
36.153 25.620 9.409 1.00 14.94
34.758 25.280 8.900 1.00 19.69
34.793 24.264 7.767 1.00 22.63
34.914 24.944 6.441 1.00 24.98
36.811 29.170 12.192 1.00 4.57
36.731 30.570 12.645 1.00 5.58
38.148 30.981 13.069 1.00 7.26
38.544 32.150 12.856 1.00 9.46
35.708 30.776 13.806 1.00 5.36
34.228 30.630 13.319 1.00 2.94
35.874 32.138 14.512 1.00 2.78
33.284 30.504 14.552 1.00 2.00
38.883 30.110 13.713 1.00 7.06
40.269 30.508 14.115 1.00 8.67
41.092 30.808 12.851 1.00 10.90
41.828 31.808 12.681 1.00 9.63
40.996 29.399 14.865 1.00 9.12
42.445 29.848 15.182 1.00 10.76
43.090 28.828 16.095 1.00 13.78
42.770 27.655 15.906 1.00 14.48
43.898 29.252 17.050 1.00 14.76
41.001 29.878 11.931 1.00 10.93
41.718 30.022 10.643 1.00 14.01
41.399 31.338 9.967 1.00 14.04
42.260 32.036 9.381 1.00 13.39
41.398 28.780 9.810 1.00 18.01
42.626 28.557 8.928 1.00 24.33
43.666 28.262 9.539 1.00 26.29
42.430 28.812 7.728 1.00 25.17
40.117 31.750 9.988 1.00 14.22
39.808 32.994 9.233 1.00 14.00
39.837 34.271 9.995 1.00 12.37
40.164 35.323 9.345 1.00 12.17
38.615 32.801 8.320 1.00 18.62
37.220 32.822 8.827 1.00 24.00
36.351 33.613 7.838 1.00 27.61
36.322 32.944 6.477 1.00 27.64
35.768 33.945 5.489 1.00 30.06
39.655 34.335 11.285 1.00 10.11
39.676 35.547 12.072 1.00 10.07
40.675 35.527 13.200 1.00 9.32
40.814 36.528 13.911 1.00 11.61
38.290 35.814 12.698 1.00 14.77
37.156 35.985 11.688 1.00 18.75
37.192 37.361 11.033 1.00 22.28
37.519 38.360 11.645 1.00 21.95
36.861 37.320 9.822 1.00 25.19
41.317 34.393 13.432 1.00 7.22
42.345 34.269 14.431 1.00 6.29
41.949 34.076 15.842 1.00 6.93
42.829 34.000 16.739 1.00 7.41
40.642 33.916 16.112 1.00 5.86
O
C
C
C
C
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
N
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
CA ILE A 36
C ILE A 36
O ILE A 36
CB ILE A 36
CG1 ILE A 36
CG2 ILE A 36
CD1 ILE A 36
N PRO A 37
CA PRO A 37
C PRO A 37
O PRO A 37
CB PRO A 37
CG PRO A 37
CD PRO A 37
N PRO A 38
CA PRO A 38
C PRO A 38
O PRO A 38
CB PRO A 38
CG PRO A 38
CD PRO A 38
N ASP A 39
CA ASP A 39
C ASP A 39
O ASP A 39
CB ASP A 39
CG ASP A 39
OD1 ASP A 39
OD2 ASP A 39
N GLN A 40
CA GLN A 40
C GLN A 40
O GLN A 40
CB GLN A 40
CG GLN A 40
CD GLN A 40
OE1 GLN A 40
NE2 GLN A 40
N GLN A 41
CA GLN A 41
C GLN A 41
O GLN A 41
CB GLN A 41
CG GLN A 41
CD GLN A 41
OE1 GLN A 41
NE2 GLN A 41
N ARG A 42
CA ARG A 42
C ARG A 42
O ARG A 42
CB ARG A 42
CG ARG A 42
CD ARG A 42
40.226 33.716 17.509 1.00 6.07
40.449 32.278 17.945 1.00 6.36
39.936 31.336 17.315 1.00 6.18
38.693 34.106 17.595 1.00 7.47
38.471 35.546 17.045 1.00 8.52
38.146 33.932 19.027 1.00 7.36
36.958 35.746 16.680 1.00 9.49
41.189 32.085 19.031 1.00 8.65
41.461 30.751 19.594 1.00 9.18
40.168 30.026 19.918 1.00 9.85
39.264 30.662 20.521 1.00 8.51
42.195 31.142 20.913 1.00 11.42
42.904 32.414 20.553 1.00 9.27
41.822 33.188 19.813 1.00 8.33
40.059 28.758 19.607 1.00 8.71
38.817 28.020 19.889 1.00 9.08
38.421 28.048 21.341 1.00 9.28
37.213 28.036 21.704 1.00 6.50
39.090 26.629 19.325 1.00 10.31
40.082 26.904 18.198 1.00 10.81
41.035 27.909 18.879 1.00 12.00
39.374 28.090 22.240 1.00 11.20
39.063 28.063 23.695 1.00 14.96
38.365 29.335 24.159 1.00 13.99
37.684 29.390 25.221 1.00 13.75
40.340 27.692 24.468 1.00 24.16
40.559 28.585 25.675 1.00 31.06
40.716 29.809 25.456 1.00 35.55
40.549 28.090 26.840 1.00 34.22
38.419 30.373 23.341 1.00 11.60
37.738 31.637 23.712 1.00 10.76
36.334 31.742 23.087 1.00 8.01
35.574 32.618 23.483 1.00 8.96
38.528 32.854 23.182 1.00 11.14
39.919 32.854 23.840 1.00 14.85
40.760 34.036 23.394 1.00 16.11
41.975 34.008 23.624 1.00 20.52
40.140 35.007 22.775 1.00 18.16
36.000 30.860 22.172 1.00 6.52
34.738 30.875 21.473 1.00 3.87
33.589 30.189 22.181 1.00 4.79
33.580 29.009 22.499 1.00 6.34
34.876 30.237 20.066 1.00 4.20
36.012 30.860 19.221 1.00 3.20
36.083 30.194 17.875 1.00 4.89
35.048 29.702 17.393 1.00 5.21
37.228 30.126 17.233 1.00 7.13
32.478 30.917 22.269 1.00 5.73
31.200 30.329 22.780 1.00 6.97
30.210 30.509 21.650 1.00 7.15
29.978 31.726 21.269 1.00 7.33
30.847 30.931 24.118 1.00 13.23
29.412 30.796 24.598 1.00 21.27
29.271 31.314 26.016 1.00 26.14
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
O
N
N
C
C
O
C
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
NE ARG A 42
27.875 31.317 26.443 1.00 32.26
CZ ARG A 42
27.132 32.423 26.574 1.00 34.32
NH1 ARG A 42
27.630 33.656 26.461 1.00 35.30
NH2 ARG A 42
25.810 32.299 26.732 1.00 36.39
N LEU A 43
29.694 29.436 21.054 1.00 4.65
CA LEU A 43
28.762 29.573 19.906 1.00 3.51
C LEU A 43
27.331 29.317 20.364 1.00 5.56
O LEU A 43
27.101 28.346 21.097 1.00 4.19
CB LEU A 43
29.151 28.655 18.755 1.00 3.74
CG LEU A 43
30.416 28.912 17.980 1.00 6.32
CD1 LEU A 43
30.738 27.693 17.122 1.00 9.55
CD2 LEU A 43
30.205 30.168 17.129 1.00 6.41
N ILE A 44
26.436 30.232 20.004 1.00 4.58
CA ILE A 44
25.034 30.170 20.401 1.00 5.55
C ILE A 44
24.101 30.149 19.196 1.00 5.46
O ILE A 44
24.196 30.948 18.287 1.00 6.04
CB ILE A 44
24.639 31.426 21.286 1.00 6.80
CG1 ILE A 44
25.646 31.670 22.421 1.00 10.31
CG2 ILE A 44
23.181 31.309 21.824 1.00 7.39
CD1 ILE A 44
25.778 30.436 23.356 1.00 13.90
N PHE A 45
23.141 29.187 19.241 1.00 6.75
CA PHE A 45
22.126 29.062 18.183 1.00 4.70
C PHE A 45
20.835 28.629 18.904 1.00 6.34
O PHE A 45
20.821 27.734 19.749 1.00 5.45
CB PHE A 45
22.494 28.057 17.109 1.00 5.51
CG PHE A 45
21.447 27.869 16.026 1.00 5.98
CD1 PHE A 45
21.325 28.813 15.005 1.00 6.86
CD2 PHE A 45
20.638 26.735 16.053 1.00 5.87
CE1 PHE A 45
20.369 28.648 14.001 1.00 6.68
CE2 PHE A 45
19.677 26.539 15.051 1.00 6.64
CZ PHE A 45
19.593 27.465 14.021 1.00 6.84
N ALA A 46
19.810 29.378 18.578 1.00 6.53
CA ALA A 46
18.443 29.143 19.083 1.00 7.15
C ALA A 46
18.453 28.941 20.591 1.00 9.00
O ALA A 46
17.860 27.994 21.128 1.00 11.15
CB ALA A 46
17.864 27.977 18.346 1.00 8.99
N GLY A 47
19.172 29.808 21.243 1.00 9.35
CA GLY A 47
19.399 29.894 22.655 1.00 11.68
C GLY A 47
20.083 28.729 23.321 1.00 11.14
O GLY A 47
19.991 28.584 24.561 1.00 13.93
N LYS A 48
20.801 27.931 22.578 1.00 10.47
CA LYS A 48
21.550 26.796 23.133 1.00 8.82
C LYS A 48
23.046 27.087 22.913 1.00 7.68
O LYS A 48
23.383 27.627 21.870 1.00 6.47
CB LYS A 48
21.242 25.519 22.391 1.00 9.74
CG LYS A 48
19.762 25.077 22.455 1.00 14.14
CD LYS A 48
19.634 23.885 21.531 1.00 16.32
CE LYS A 48
18.791 24.221 20.313 1.00 20.04
NZ LYS A 48
17.440 24.655 20.827 1.00 23.92
N GLN A 49
23.880 26.727 23.851 1.00 8.89
CA GLN A 49
25.349 26.872 23.643 1.00 7.18
C GLN A 49
25.743 25.586 22.922 1.00 8.23
O GLN A 49
25.325 24.489 23.378 1.00 9.70
CB GLN A 49
26.070 27.025 24.960 1.00 11.67
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
C
C
C
C
N
C
C
O
C
N
C
C
O
N
C
C
O
C
C
C
C
N
N
C
C
O
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
CG GLN A 49
CD GLN A 49
OE1 GLN A 49
NE2 GLN A 49
N LEU A 50
CA LEU A 50
C LEU A 50
O LEU A 50
CB LEU A 50
CG LEU A 50
CD1 LEU A 50
CD2 LEU A 50
N GLU A 51
CA GLU A 51
C GLU A 51
O GLU A 51
CB GLU A 51
CG GLU A 51
CD GLU A 51
OE1 GLU A 51
OE2 GLU A 51
N ASP A 52
CA ASP A 52
C ASP A 52
O ASP A 52
CB ASP A 52
CG ASP A 52
OD1 ASP A 52
OD2 ASP A 52
N GLY A 53
CA GLY A 53
C GLY A 53
O GLY A 53
N ARG A 54
CA ARG A 54
C ARG A 54
O ARG A 54
CB ARG A 54
CG ARG A 54
CD ARG A 54
NE ARG A 54
CZ ARG A 54
NH1 ARG A 54
NH2 ARG A 54
N THR A 55
CA THR A 55
C THR A 55
O THR A 55
CB THR A 55
OG1 THR A 55
CG2 THR A 55
N LEU A 56
CA LEU A 56
C LEU A 56
27.553 27.356 24.695 1.00 15.82
28.262 27.576 26.020 1.00 20.21
29.189 26.840 26.335 1.00 23.23
27.777 28.585 26.739 1.00 20.67
26.465 25.689 21.833 1.00 6.51
26.826 24.521 21.012 1.00 7.41
27.994 23.781 21.643 1.00 8.27
28.904 24.444 22.098 1.00 8.34
27.043 24.992 19.571 1.00 7.13
25.931 25.844 18.959 1.00 7.53
26.203 26.083 17.471 1.00 8.14
24.577 25.190 19.079 1.00 9.11
27.942 22.448 21.648 1.00 9.43
29.015 21.657 22.288 1.00 11.90
29.942 21.106 21.240 1.00 11.49
29.470 20.677 20.190 1.00 9.88
28.348 20.540 23.066 1.00 16.56
29.247 19.456 23.705 1.00 26.06
28.722 19.047 25.066 1.00 29.86
29.139 18.132 25.746 1.00 32.13
27.777 19.842 25.367 1.00 33.44
31.233 21.090 21.459 1.00 12.71
32.262 20.670 20.514 1.00 16.56
32.128 19.364 19.750 1.00 15.83
32.546 19.317 18.558 1.00 17.21
33.638 20.716 21.242 1.00 21.05
34.174 22.129 21.354 1.00 25.12
35.252 22.322 21.958 1.00 28.37
33.544 23.086 20.883 1.00 25.82
31.697 18.311 20.406 1.00 15.00
31.568 16.962 19.825 1.00 11.77
30.320 16.698 19.051 1.00 11.10
30.198 15.657 18.366 1.00 11.25
29.340 17.594 19.076 1.00 8.53
28.108 17.439 18.276 1.00 9.05
28.375 17.999 16.887 1.00 8.96
29.326 18.786 16.690 1.00 11.60
26.926 18.191 18.892 1.00 7.97
26.621 17.799 20.352 1.00 9.62
26.010 16.370 20.280 1.00 12.20
26.975 15.521 20.942 1.00 18.23
27.603 14.423 20.655 1.00 22.08
27.479 13.733 19.537 1.00 23.38
28.519 13.967 21.550 1.00 25.50
27.510 17.689 15.954 1.00 9.05
27.574 18.192 14.563 1.00 9.03
26.482 19.280 14.432 1.00 8.15
25.609 19.388 15.287 1.00 5.91
27.299 17.055 13.533 1.00 11.15
25.925 16.611 13.913 1.00 11.95
28.236 15.864 13.558 1.00 11.71
26.585 20.063 13.378 1.00 6.91
25.594 21.109 13.072 1.00 8.29
24.241 20.436 12.857 1.00 8.05
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
O
O
N
C
C
O
C
C
O
O
N
C
C
O
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
O
C
N
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
O LEU A 56
23.264 20.951 13.329 1.00 10.17
CB LEU A 56
26.084 21.888 11.833 1.00 6.60
CG LEU A 56
27.426 22.616 11.902 1.00 7.73
CD1 LEU A 56
27.718 23.341 10.578 1.00 9.85
CD2 LEU A 56
27.380 23.721 12.955 1.00 8.64
N SER A 57
24.240 19.233 12.246 1.00 8.92
CA SER A 57
22.924 18.583 12.025 1.00 9.00
C SER A 57
22.229 18.244 13.325 1.00 9.44
O SER A 57
20.963 18.253 13.395 1.00 10.91
CB SER A 57
23.059 17.326 11.154 1.00 10.32
OG SER A 57
23.914 16.395 11.755 1.00 13.59
N ASP A 58
22.997 17.978 14.366 1.00 9.11
CA ASP A 58
22.418 17.638 15.693 1.00 7.91
C ASP A 58
21.460 18.737 16.163 1.00 9.12
O ASP A 58
20.497 18.506 16.900 1.00 8.61
CB ASP A 58
23.461 17.331 16.741 1.00 8.41
CG ASP A 58
24.184 16.016 16.619 1.00 11.50
OD1 ASP A 58
25.303 15.894 17.152 1.00 10.05
OD2 ASP A 58
23.572 15.107 15.975 1.00 11.70
N TYR A 59
21.846 19.954 15.905 1.00 7.97
CA TYR A 59
21.079 21.149 16.251 1.00 8.45
C TYR A 59
20.142 21.590 15.149 1.00 10.98
O TYR A 59
19.499 22.645 15.321 1.00 12.95
CB TYR A 59
22.085 22.254 16.581 1.00 7.94
CG TYR A 59
22.945 21.951 17.785 1.00 6.91
CD1 TYR A 59
24.272 21.544 17.644 1.00 4.59
CD2 TYR A 59
22.437 22.157 19.065 1.00 6.98
CE1 TYR A 59
25.052 21.285 18.776 1.00 5.39
CE2 TYR A 59
23.204 21.907 20.192 1.00 6.52
CZ TYR A 59
24.517 21.470 20.030 1.00 6.76
OH TYR A 59
25.248 21.302 21.191 1.00 7.63
N ASN A 60
19.993 20.884 14.049 1.00 12.38
CA ASN A 60
19.065 21.352 12.999 1.00 13.94
C ASN A 60
19.442 22.745 12.510 1.00 14.16
O ASN A 60
18.571 23.610 12.289 1.00 14.26
CB ASN A 60
17.586 21.282 13.461 1.00 19.23
CG ASN A 60
16.576 21.258 12.315 1.00 22.65
OD1 ASN A 60
15.440 21.819 12.378 1.00 25.45
ND2 ASN A 60
16.924 20.586 11.216 1.00 24.09
N ILE A 61
20.717 22.964 12.260 1.00 11.08
CA ILE A 61
21.184 24.263 11.690 1.00 11.78
C ILE A 61
21.110 24.111 10.173 1.00 13.74
O ILE A 61
21.841 23.198 9.686 1.00 14.60
CB ILE A 61
22.650 24.516 12.172 1.00 11.80
CG1 ILE A 61
22.662 24.819 13.699 1.00 11.56
CG2 ILE A 61
23.376 25.645 11.409 1.00 13.29
CD1 ILE A 61
24.123 24.981 14.195 1.00 11.42
N GLN A 62
20.291 24.875 9.507 1.00 13.97
CA GLN A 62
20.081 24.773 8.033 1.00 15.52
C GLN A 62
20.822 25.914 7.332 1.00 13.94
O GLN A 62
21.323 26.830 8.008 1.00 12.15
CB GLN A 62
18.599 24.736 7.727 1.00 19.53
CG GLN A 62
17.819 23.434 7.900 1.00 26.38
CD GLN A 62
16.509 23.529 7.116 1.00 30.61
O
C
C
C
C
N
C
C
O
C
O
N
C
C
O
C
C
O
O
N
C
C
O
C
C
C
C
C
C
C
O
N
C
C
O
C
C
O
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
OE1 GLN A 62
NE2 GLN A 62
N LYS A 63
CA LYS A 63
C LYS A 63
O LYS A 63
CB LYS A 63
CG LYS A 63
CD LYS A 63
CE LYS A 63
NZ LYS A 63
N GLU A 64
CA GLU A 64
C GLU A 64
O GLU A 64
CB GLU A 64
CG GLU A 64
CD GLU A 64
OE1 GLU A 64
OE2 GLU A 64
N SER A 65
CA SER A 65
C SER A 65
O SER A 65
CB SER A 65
OG SER A 65
N THR A 66
CA THR A 66
C THR A 66
O THR A 66
CB THR A 66
OG1 THR A 66
CG2 THR A 66
N LEU A 67
CA LEU A 67
C LEU A 67
O LEU A 67
CB LEU A 67
CG LEU A 67
CD1 LEU A 67
CD2 LEU A 67
N HIS A 68
CA HIS A 68
C HIS A 68
O HIS A 68
CB HIS A 68
CG HIS A 68
ND1 HIS A 68
CD2 HIS A 68
CE1 HIS A 68
NE2 HIS A 68
N LEU A 69
CA LEU A 69
C LEU A 69
15.446 22.980 7.433 1.00 33.23
16.539 24.293 6.009 1.00 32.71
20.924 25.862 6.006 1.00 11.73
21.656 26.847 5.240 1.00 11.97
21.127 28.240 5.574 1.00 10.41
19.958 28.465 5.842 1.00 9.59
21.631 26.642 3.731 1.00 13.73
20.210 26.423 3.175 1.00 16.98
20.268 26.589 1.656 1.00 20.19
19.202 25.857 0.891 1.00 23.42
17.884 26.544 1.075 1.00 25.97
22.099 29.163 5.605 1.00 10.04
21.907 30.563 5.881 1.00 10.94
21.466 30.953 7.261 1.00 9.74
21.066 32.112 7.533 1.00 9.42
21.023 31.223 4.784 1.00 18.31
21.861 31.342 3.474 1.00 24.16
21.156 30.726 2.311 1.00 29.00
19.942 30.793 2.170 1.00 31.72
21.954 30.152 1.535 1.00 32.61
21.674 30.034 8.191 1.00 6.85
21.419 30.253 9.620 1.00 6.90
22.504 31.228 10.136 1.00 4.72
23.579 31.321 9.554 1.00 3.91
21.637 28.923 10.353 1.00 7.28
20.544 28.047 10.059 1.00 10.56
22.241 31.873 11.241 1.00 4.48
23.212 32.762 11.891 1.00 3.80
23.509 32.224 13.290 1.00 4.60
22.544 31.942 14.034 1.00 5.33
22.699 34.267 11.985 1.00 2.85
22.495 34.690 10.589 1.00 2.15
23.727 35.131 12.722 1.00 3.40
24.790 32.021 13.618 1.00 4.17
25.149 31.609 14.980 1.00 3.85
25.698 32.876 15.669 1.00 3.80
26.158 33.730 14.894 1.00 5.54
26.310 30.594 14.967 1.00 7.18
26.290 29.480 13.960 1.00 9.67
27.393 28.442 14.229 1.00 8.12
24.942 28.807 13.952 1.00 11.66
25.621 32.945 16.950 1.00 2.94
26.179 34.127 17.650 1.00 4.17
27.475 33.651 18.304 1.00 5.32
27.507 32.587 18.958 1.00 7.70
25.214 34.565 18.780 1.00 5.57
23.978 35.121 18.126 1.00 9.95
23.853 36.432 17.781 1.00 13.74
22.824 34.514 17.782 1.00 12.79
22.674 36.627 17.200 1.00 14.75
22.045 35.455 17.173 1.00 16.30
28.525 34.447 18.189 1.00 5.29
29.801 34.145 18.829 1.00 3.97
30.052 35.042 20.004 1.00 5.07
O
N
N
C
C
O
C
C
C
C
N
N
C
C
O
C
C
C
O
O
N
C
C
O
C
O
N
C
C
O
C
O
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
N
C
C
N
N
C
C
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
ATOM
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
O LEU A 69
CB LEU A 69
CG LEU A 69
CD1 LEU A 69
CD2 LEU A 69
N VAL A 70
CA VAL A 70
C VAL A 70
O VAL A 70
CB VAL A 70
CG1 VAL A 70
CG2 VAL A 70
N LEU A 71
CA LEU A 71
C LEU A 71
O LEU A 71
CB LEU A 71
CG LEU A 71
CD1 LEU A 71
CD2 LEU A 71
N ARG A 72
CA ARG A 72
C ARG A 72
O ARG A 72
CB ARG A 72
CG ARG A 72
CD ARG A 72
NE ARG A 72
CZ ARG A 72
NH1 ARG A 72
NH2 ARG A 72
N LEU A 73
CA LEU A 73
C LEU A 73
O LEU A 73
CB LEU A 73
CG LEU A 73
CD1 LEU A 73
CD2 LEU A 73
N ARG A 74
CA ARG A 74
C ARG A 74
O ARG A 74
CB ARG A 74
CG ARG A 74
CD ARG A 74
NE ARG A 74
CZ ARG A 74
NH1 ARG A 74
NH2 ARG A 74
N GLY A 75
CA GLY A 75
C GLY A 75
O GLY A 75
30.105 36.305 19.788 1.00 4.34
30.925 34.304 17.753 1.00 6.08
32.345 34.183 18.358 1.00 7.37
32.555 32.783 18.870 1.00 6.87
33.361 34.491 17.245 1.00 9.96
30.124 34.533 21.191 1.00 4.29
30.479 35.369 22.374 1.00 6.26
31.901 34.910 22.728 1.00 9.22
32.190 33.696 22.635 1.00 9.36
29.472 35.181 23.498 1.00 8.69
29.821 35.957 24.765 1.00 9.76
28.049 35.454 23.071 1.00 8.54
32.763 35.831 23.090 1.00 12.71
34.145 35.472 23.481 1.00 16.06
34.239 35.353 24.979 1.00 18.09
33.707 36.197 25.728 1.00 19.26
35.114 36.564 22.907 1.00 17.10
35.926 35.979 21.737 1.00 19.37
35.003 35.084 20.920 1.00 17.51
36.533 37.087 20.917 1.00 19.57
34.930 34.384 25.451 1.00 21.47
35.161 34.174 26.896 1.00 25.83
36.671 34.296 27.089 1.00 27.74
37.305 33.233 26.795 1.00 30.65
34.717 32.760 27.286 1.00 28.49
35.752 32.054 28.160 1.00 31.79
35.612 30.577 28.044 1.00 34.05
35.040 30.252 26.730 1.00 35.08
34.338 29.103 26.650 1.00 34.67
34.110 28.437 27.768 1.00 35.02
34.014 28.657 25.457 1.00 34.97
37.197 35.397 27.513 0.45 28.93
38.668 35.502 27.680 0.45 30.76
39.076 34.931 29.031 0.45 32.18
38.297 34.946 29.996 0.45 32.31
39.080 36.941 27.406 0.45 30.53
39.502 37.340 26.002 0.45 30.16
38.684 36.647 24.923 0.45 29.57
39.337 38.854 25.862 0.45 29.11
40.294 34.412 29.045 0.45 33.82
40.873 33.802 30.253 0.45 35.33
41.765 34.829 30.944 0.45 36.22
42.945 34.994 30.583 0.45 36.70
41.651 32.529 29.923 0.45 36.91
41.608 31.444 30.989 0.45 38.62
41.896 30.080 30.456 0.45 39.75
43.311 29.735 30.563 0.45 41.13
44.174 29.905 29.554 0.45 41.91
43.754 30.312 28.356 0.45 42.75
45.477 29.726 29.763 0.45 41.93
41.165 35.531 31.898 0.25 36.31
41.845 36.550 32.686 0.25 36.07
41.251 37.941 32.588 0.25 36.16
41.102 38.523 31.500 0.25 36.26
O
C
C
C
C
N
C
C
O
C
C
C
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
C
C
C
C
N
C
C
O
C
C
C
N
C
N
N
N
C
C
O
file:///C/Users/jmendoza/Desktop/Spring%202019%20Courses/CHEM%20450%20Spring%202019/1UBQ.pdb%20-%20Copy.txt[4/21/2019 4:13:32 PM]
ATOM 598 N GLY A 76
ATOM 599 CA GLY A 76
ATOM 600 C GLY A 76
ATOM 601 O GLY A 76
ATOM 602 OXT GLY A 76
TER 603
GLY A 76
HETATM 604 O HOH A 77
HETATM 605 O HOH A 78
HETATM 606 O HOH A 79
HETATM 607 O HOH A 80
HETATM 608 O HOH A 81
HETATM 609 O HOH A 82
HETATM 610 O HOH A 83
HETATM 611 O HOH A 84
HETATM 612 O HOH A 85
HETATM 613 O HOH A 86
HETATM 614 O HOH A 87
HETATM 615 O HOH A 88
HETATM 616 O HOH A 89
HETATM 617 O HOH A 90
HETATM 618 O HOH A 91
HETATM 619 O HOH A 92
HETATM 620 O HOH A 93
HETATM 621 O HOH A 94
HETATM 622 O HOH A 95
HETATM 623 O HOH A 96
HETATM 624 O HOH A 97
HETATM 625 O HOH A 98
HETATM 626 O HOH A 99
HETATM 627 O HOH A 100
HETATM 628 O HOH A 101
HETATM 629 O HOH A 102
HETATM 630 O HOH A 103
HETATM 631 O HOH A 104
HETATM 632 O HOH A 105
HETATM 633 O HOH A 106
HETATM 634 O HOH A 107
HETATM 635 O HOH A 108
HETATM 636 O HOH A 109
HETATM 637 O HOH A 110
HETATM 638 O HOH A 111
HETATM 639 O HOH A 112
HETATM 640 O HOH A 113
HETATM 641 O HOH A 114
HETATM 642 O HOH A 115
HETATM 643 O HOH A 116
HETATM 644 O HOH A 117
HETATM 645 O HOH A 118
HETATM 646 O HOH A 119
HETATM 647 O HOH A 120
HETATM 648 O HOH A 121
HETATM 649 O HOH A 122
HETATM 650 O HOH A 123
HETATM 651 O HOH A 124
40.946 38.472 33.757 0.25 36.05
40.373 39.813 33.944 0.25 36.19
40.031 39.992 35.432 0.25 36.20
38.933 40.525 35.687 0.25 36.13
40.862 39.575 36.251 0.25 36.27
N
C
C
O
O
45.747 30.081 19.708 1.00 12.43
19.168 31.868 17.050 1.00 12.65
32.010 38.387 19.636 1.00 12.83
42.084 27.361 21.953 1.00 22.27
21.314 20.644 8.719 1.00 18.33
31.965 38.637 3.699 1.00 31.69
27.707 15.908 4.653 1.00 20.30
19.969 32.720 14.769 1.00 10.14
29.847 13.577 10.864 1.00 29.65
23.893 27.864 1.501 1.00 23.48
19.638 23.312 4.775 1.00 18.40
34.628 29.369 4.779 1.00 26.17
42.240 24.744 25.707 1.00 31.34
30.290 42.500 8.820 1.00 16.49
24.512 39.162 10.841 1.00 13.14
26.557 43.450 19.940 1.00 19.38
42.535 22.385 13.872 1.00 29.35
42.440 26.381 12.686 1.00 29.46
22.651 14.457 13.085 1.00 22.07
35.325 26.551 23.202 1.00 15.20
23.629 20.940 3.146 1.00 15.45
25.928 21.774 2.325 1.00 13.70
33.388 21.973 5.659 1.00 24.89
18.326 23.911 17.697 1.00 24.10
18.160 27.072 10.662 1.00 20.76
34.746 17.167 18.219 1.00 32.86
19.801 32.364 20.210 1.00 21.09
30.285 26.829 22.191 1.00 8.56
44.612 32.306 16.961 1.00 7.69
16.287 25.999 13.142 0.78 28.90
27.101 42.135 15.494 0.51 23.36
37.209 23.795 21.367 0.74 27.88
19.582 32.034 -0.685 0.49 22.24
28.824 25.094 0.886 0.77 36.99
25.146 19.162 25.323 0.87 36.70
20.747 37.769 14.674 0.85 29.64
16.035 17.841 8.765 0.61 23.89
35.712 46.814 12.926 0.48 27.11
1…