Detailed results of ZR18_XRay_em_bcr3 by PSVS
Output from PDBStat
Output from PROCHECK
Ramachandran Plot for all models
Text summary of Ramachandran Plot
+----------<<< P R O C H E C K S U M M A R Y >>>----------+
| |
| ZR18_XRay_em_bcr3_noHs_000.rin 0.0 83 residues |
| |
+| Ramachandran plot: 94.7% core 3.9% allow 1.3% gener 0.0% disall |
| |
| All Ramachandrans: 0 labelled residues (out of 81) |
| Chi1-chi2 plots: 0 labelled residues (out of 48) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties - page $num_n
JPEG for all model Residue Properties - page $num_n
Model Secondary Structures from Procheck
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
Ramachandran Plots for each residue
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
2 -0.28
3 -0.25
4 -1.62
5 -1.78
6 0.02
7 -0.60
8 -0.68
9 -0.40
10 -1.43
11 -1.15
12 -0.48
13 0.11
14 -0.57
15 -0.08
16 -0.42
17 -0.09
18 0.24
19 -0.98
20 -0.51
21 -0.85
22 -0.14
23 -0.42
24 0.55
25 -0.23
26 -0.77
27 -0.16
28 -0.80
29 -1.18
30 -0.36
31 0.07
32 -0.38
33 -0.30
34 -0.64
35 -1.28
36 -0.73
37 0.87
38 -0.95
39 0.54
40 0.76
41 0.40
42 1.01
43 0.93
44 0.93
45 0.58
46 0.50
47 -0.27
48 -0.48
49 -1.98
50 -0.66
51 -0.32
52 -1.83
53 -0.37
54 -0.21
55 -0.25
56 -0.27
57 -1.96
58 -2.67
59 -0.54
60 -0.12
61 0.20
62 -1.14
63 -0.18
64 -0.48
65 -1.20
66 -0.36
67 0.78
68 0.19
69 -0.88
70 -0.33
71 0.43
72 0.61
73 -0.91
74 -0.40
75 0.82
76 0.07
77 0.68
78 1.05
79 0.33
80 0.36
81 1.05
82 -0.76
#Reported_Model_Average -0.309
#Overall_Average_Reported -0.309
Procheck G-factors for all dihedral angles for each residue
JPEG image for residue all dihedral G-factors
Table of Procheck G-factors for all dihedrals for ordered residues
#alldih_gfactor
#Residue\Model average
1 0.19
2 0.21
3 -0.18
4 -1.01
5 -1.25
6 0.32
7 -0.11
8 -0.77
9 -0.64
10 -1.43
11 -0.59
12 -0.30
13 0.64
14 -0.73
15 0.36
16 0.21
17 0.39
18 -0.32
19 -1.85
20 -0.27
21 -0.68
22 -0.43
23 -0.81
24 0.54
25 -0.23
26 -0.29
27 0.16
28 -0.41
29 -1.39
30 0.31
31 -0.27
32 0.05
33 -0.28
34 -0.86
35 -1.52
36 -0.79
37 0.96
38 -0.21
39 0.54
40 0.76
41 -0.63
42 0.21
43 0.83
44 1.04
45 0.60
46 -0.27
47 0.42
48 0.05
49 -1.88
50 -0.66
51 0.21
52 -0.99
53 -0.54
54 -0.11
55 -0.05
56 -1.00
57 -1.52
58 -0.93
59 -0.68
60 -0.25
61 0.15
62 -0.93
63 0.11
64 -0.01
65 -0.62
66 0.15
67 0.23
68 -1.14
69 -0.88
70 -0.75
71 0.91
72 0.35
73 -0.90
74 0.00
75 -0.03
76 0.07
77 0.82
78 1.01
79 -0.49
80 0.36
81 0.72
82 0.07
83 0.00
#Reported_Model_Average -0.228
#Overall_Average_Reported -0.228
Output from Verify3D
Verify3D Score over a window of $winsize_s residues
JPEG image for Verify3D Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model only_model
1 0.23
2 0.47
3 1.50
4 -0.35
5 0.65
6 0.09
7 0.65
8 0.41
9 0.55
10 0.25
11 0.51
12 0.20
13 0.51
14 0.79
15 0.49
16 0.55
17 1.50
18 0.95
19 1.07
20 0.59
21 0.28
22 0.34
23 0.71
24 0.04
25 1.10
26 -1.30
27 0.08
28 0.59
29 -0.03
30 0.79
31 1.09
32 0.08
33 -0.10
34 -0.09
35 0.51
36 0.23
37 0.34
38 0.10
39 0.64
40 0.44
41 1.28
42 1.11
43 -0.58
44 0.29
45 1.11
46 0.71
47 0.47
48 -0.09
49 0.04
50 1.10
51 1.18
52 0.55
53 0.49
54 1.50
55 0.37
56 -0.05
57 1.18
58 -0.83
59 0.51
60 0.37
61 1.50
62 0.49
63 1.18
64 -0.03
65 0.35
66 0.28
67 0.41
68 0.23
69 0.49
70 0.51
71 1.01
72 0.60
73 -0.13
74 0.74
75 1.30
76 -0.25
77 0.66
78 0.74
79 0.62
80 0.44
81 -0.09
82 1.40
83 0.04
#Reported_Model_Average 0.490
#Overall_Average_Reported 0.490
Output from ProsaII
ProsaII Score over a window of $winsize_s residues
JPEG image for ProsaII Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model only_model
1 0.23
2 0.47
3 1.50
4 -0.35
5 0.65
6 0.09
7 0.65
8 0.41
9 0.55
10 0.25
11 0.51
12 0.20
13 0.51
14 0.79
15 0.49
16 0.55
17 1.50
18 0.95
19 1.07
20 0.59
21 0.28
22 0.34
23 0.71
24 0.04
25 1.10
26 -1.30
27 0.08
28 0.59
29 -0.03
30 0.79
31 1.09
32 0.08
33 -0.10
34 -0.09
35 0.51
36 0.23
37 0.34
38 0.10
39 0.64
40 0.44
41 1.28
42 1.11
43 -0.58
44 0.29
45 1.11
46 0.71
47 0.47
48 -0.09
49 0.04
50 1.10
51 1.18
52 0.55
53 0.49
54 1.50
55 0.37
56 -0.05
57 1.18
58 -0.83
59 0.51
60 0.37
61 1.50
62 0.49
63 1.18
64 -0.03
65 0.35
66 0.28
67 0.41
68 0.23
69 0.49
70 0.51
71 1.01
72 0.60
73 -0.13
74 0.74
75 1.30
76 -0.25
77 0.66
78 0.74
79 0.62
80 0.44
81 -0.09
82 1.40
83 0.04
#Reported_Model_Average 0.490
#Overall_Average_Reported 0.490
Output from MolProbity
VdW violations from MAGE
JPEG image for MAGE VdW violation
Table of MAGE VdW violations for ordered residues across all models
#mage_clash
#Residue\Model only_model
1.000 0
2.000 0
3.000 2
4.000 1
5.000 0
6.000 1
7.000 1
8.000 0
9.000 7
10.000 1
11.000 8
12.000 0
13.000 1
14.000 7
15.000 1
16.000 0
17.000 1
18.000 1
19.000 6
20.000 0
21.000 0
22.000 0
23.000 2
24.000 0
25.000 0
26.000 0
27.000 0
28.000 0
29.000 1
30.000 0
31.000 0
32.000 0
33.000 0
34.000 0
35.000 0
36.000 0
37.000 0
38.000 1
39.000 1
40.000 0
41.000 1
42.000 2
43.000 1
44.000 0
45.000 1
46.000 1
47.000 0
48.000 0
49.000 0
50.000 0
51.000 0
52.000 1
53.000 1
54.000 5
55.000 1
56.000 0
57.000 0
58.000 1
59.000 0
60.000 1
61.000 3
62.000 1
63.000 4
64.000 2
65.000 2
66.000 1
67.000 0
68.000 0
69.000 0
70.000 2
71.000 2
72.000 1
73.000 1
74.000 1
75.000 2
76.000 1
77.000 0
78.000 1
79.000 0
80.000 0
81.000 0
82.000 1
83.000 0
#Reported_Model_Average 1.012
#Overall_Average_Reported 1.012
List of bad contacts calculated by MAGE
/farm/software/bin/probe
: 1285:A 9 THR 3HG2 :A 11 ASN H : -1.020: 47
: 1285:A 64 ASP OD1 :A 14 THR HB : -0.897: 41
: 1285:A 11 ASN H :A 9 THR CG2 : -0.754: 47
: 1285:A 11 ASN 2HD2 :A 14 THR 2HG2 : -0.716: 48
: 1285:A 10 PRO 1HD :A 9 THR OG1 : -0.683: 45
: 1285:A 14 THR CG2 :A 11 ASN 2HB : -0.668: 50
: 1285:A 14 THR 3HG2 :A 11 ASN 2HB : -0.628: 50
: 1285:A 14 THR 3HG2 :A 9 THR 1HG2 : -0.589: 40
: 1285:A 14 THR 3HG2 :A 9 THR CG2 : -0.498: 40
: 1285:A 9 THR 3HG2 :A 11 ASN N : -0.464: 47
: 1285:A 11 ASN 2HD2 :A 14 THR CG2 : -0.442: 48
: 1285:A 11 ASN O :A 9 THR 2HG2 : -0.416: 50
: 1285:A 64 ASP HA :A 13 ASN O : -0.409: 36
: 1285:A 63 VAL 2HG2 :A 54 ILE 2HD1 : -0.802: 35
: 1285:A 63 VAL 2HG2 :A 54 ILE CD1 : -0.603: 35
: 1285:A 53 SER O :A 54 ILE 3HD1 : -0.473: 35
: 1285:A 54 ILE 3HD1 :A 63 VAL HA : -0.441: 35
: 1285:A 63 VAL 3HG1 :A 54 ILE CD1 : -0.410: 35
: 1285:A 42 ILE O :A 46 LEU 3HD1 : -0.738: 37
: 1285:A 42 ILE 2HG1 :A 39 PRO 1HD : -0.439: 23
: 1285:A 73 THR 2HG2 :A 70 ASN ND2 : -0.717: 45
: 1285:A 72 GLU OE1 :A 70 ASN 1HB : -0.487: 52
: 1285:A 17 ILE CG2 :A 3 ILE 2HD1 : -0.650: 53
: 1285:A 82 PHE CE2 :A 3 ILE 1HD1 : -0.640: 53
: 1285:A 78 VAL 3HG2 :A 74 VAL O : -0.567: 38
: 1285:A 19 LEU N :A 19 LEU 2HD1 : -0.551: 50
: 1285:A 61 ILE 1HG1 :A 19 LEU 1HD1 : -0.530: 50
: 1285:A 60 PHE HA :A 19 LEU 2HD1 : -0.454: 50
: 1285:A 19 LEU H :A 19 LEU 2HD1 : -0.437: 50
: 1285:A 61 ILE O :A 61 ILE 2HG1 : -0.412: 28
: 1285:A 71 TRP CE2 :A 65 LYS 2HD : -0.548: 35
: 1285:A 65 LYS 2HD :A 71 TRP NE1 : -0.409: 35
: 1285:A 75 LEU N :A 76 PRO 1HD : -0.543: 38
: 1285:A 75 LEU 1HD2 :A 6 ILE 1HG2 : -0.416: 31
: 1285:A 18 THR O :A 4 ILE 2HG2 : -0.540: 48
: 1285:A 23 ARG NH2 :A 29 ASP OD2 : -0.533: 50
: 1285:A 23 ARG 1HB :A 58 MET O : -0.473: 51
: 1285:A 55 PHE 2HB :A 62 SER 2HB : -0.510: 26
: 1285:A 66 GLU OE2 :A 52 LYS NZ : -0.486: 55
: 1285:A 38 GLN OE1 :A 43 ASN ND2 : -0.429: 31
: 1285:A 41 PHE O :A 45 ILE 2HG1 : -0.403: 29
: 1285:A 15 MET CE :A 7 SER O : -0.400: 48
#sum2 ::32.68 clashscore : 21.74 clashscore B<40
#summary::1285 atoms:782 atoms B<40:146344 potential dots:9146.0 A^2:42 bumps:17 bumps B<40:233.4 score
Output from PDB validation software
Summary from PDB validation
May. 11, 04:45:19 2013
Greetings,
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
DISTANCES AND ANGLES
We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:
==> The following solvent molecules are further away than 3.5 Angstroms from
macromolecule atoms which are available for hydrogen bonding in the
asymmetric unit.
none
The coordinates for water molecules which could be translated back into
the asymmetric unit are listed. If you do not indicate otherwise we will
replace the solvent coordinates in the entry with the ones below:
none
==> Close contacts in same asymmetric unit. Distances smaller than 2.2
Angstroms are considered as close contacts.
none
==> Close contacts based on crystal symmetry. Distances smaller than 2.2
Angstroms are considered as close contacts.
none
==> Bond and angle checks are performed by first computing the average rms
error for all bonds and angles relative to standard values for nucleotide
units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
Bond and Angle Parameters for X-ray protein structure refinement, Acta
Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
dictionary values by more than six times this computed rms error is
identified as an outlier.
*** Covalent Bond Lengths:
The RMS deviation for covalent bonds relative to the standard
dictionary is 0.007 Angstroms
All covalent bonds lie within a 6.0*RMSD range about the
standard dictionary values.
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 1.1 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
8.0 ASP A 36 N - CA - C 119.2 111.2
-7.0 PHE A 55 N - CA - C 104.2 111.2
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked and there are no incorrect carbon chiral centers.
Some of O1P and O2P atoms do not follow the convention defined in the standard
IUBMB nomenclature (Liebecq, C. Compendium of Biochemical Nomenclature and Related
Documents, 2nd ed.; Portland Press: London and Chapel Hill, 1992). If you do not
indicate otherwise, we will switch the labels of O1P and O2P as shown below.
OTHER IMPORTANT ISSUES
==> Please check carefully REMARKS 3 and 200 and fill in the parameters as
appropriate.
==> The following residues are missing:
(Note: The SEQ number starts from 1 for each chain according to SEQRES
sequence record.)
RES MOD#C SEQ
MSE( A -90 )
LYS( A -89 )
ILE( A -88 )
ILE( A -87 )
SER( A -86 )
ILE( A -85 )
SER( A -84 )
GLU( A -83 )
THR( A -82 )
PRO( A -81 )
ASN( A -80 )
HIS( A -79 )
ASN( A -78 )
THR( A -77 )
MSE( A -76 )
LYS( A -75 )
ILE( A -74 )
THR( A -73 )
LEU( A -72 )
SER( A -71 )
GLU( A -70 )
SER( A -69 )
ARG( A -68 )
GLU( A -67 )
GLY( A -66 )
MSE( A -65 )
THR( A -64 )
SER( A -63 )
ASP( A -62 )
THR( A -61 )
TYR( A -60 )
THR( A -59 )
LYS( A -58 )
VAL( A -57 )
ASP( A -56 )
ASP( A -55 )
SER( A -54 )
GLN( A -53 )
PRO( A -52 )
ALA( A -51 )
PHE( A -50 )
ILE( A -49 )
ASN( A -48 )
ASP( A -47 )
ILE( A -46 )
LEU( A -45 )
LYS( A -44 )
VAL( A -43 )
GLU( A -42 )
GLY( A -41 )
VAL( A -40 )
LYS( A -39 )
SER( A -38 )
ILE( A -37 )
PHE( A -36 )
HIS( A -35 )
VAL( A -34 )
MSE( A -33 )
ASP( A -32 )
PHE( A -31 )
ILE( A -30 )
SER( A -29 )
VAL( A -28 )
ASP( A -27 )
LYS( A -26 )
GLU( A -25 )
ASN( A -24 )
ASP( A -23 )
ALA( A -22 )
ASN( A -21 )
TRP( A -20 )
GLU( A -19 )
THR( A -18 )
VAL( A -17 )
LEU( A -16 )
PRO( A -15 )
LYS( A -14 )
VAL( A -13 )
GLU( A -12 )
ALA( A -11 )
VAL( A -10 )
PHE( A -9 )
GLU( A -8 )
LEU( A -7 )
GLU( A -6 )
HIS( A -5 )
HIS( A -4 )
HIS( A -3 )
HIS( A -2 )
HIS( A -1 )
HIS( A 0 )
PDB Chain_ID: A
1 15
SEQRES: MSE LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS ASN THR MSE
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
16 30
SEQRES: LYS ILE THR LEU SER GLU SER ARG GLU GLY MSE THR SER ASP THR
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
31 45
SEQRES: TYR THR LYS VAL ASP ASP SER GLN PRO ALA PHE ILE ASN ASP ILE
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
46 60
SEQRES: LEU LYS VAL GLU GLY VAL LYS SER ILE PHE HIS VAL MSE ASP PHE
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
61 75
SEQRES: ILE SER VAL ASP LYS GLU ASN ASP ALA ASN TRP GLU THR VAL LEU
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
76 90
SEQRES: PRO LYS VAL GLU ALA VAL PHE GLU LEU GLU HIS HIS HIS HIS HIS
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
91 105
SEQRES: HIS MET LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS ASN THR
COORDS: ... MET LYS ILE ILE SER ILE SER GLU THR PRO ASN HIS ASN THR
1 14
106 120
SEQRES: MET LYS ILE THR LEU SER GLU SER ARG GLU GLY MET THR SER ASP
COORDS: MET LYS ILE THR LEU SER GLU SER ARG GLU GLY MET THR SER ASP
15 29
121 135
SEQRES: THR TYR THR LYS VAL ASP ASP SER GLN PRO ALA PHE ILE ASN ASP
COORDS: THR TYR THR LYS VAL ASP ASP SER GLN PRO ALA PHE ILE ASN ASP
30 44
136 150
SEQRES: ILE LEU LYS VAL GLU GLY VAL LYS SER ILE PHE HIS VAL MET ASP
COORDS: ILE LEU LYS VAL GLU GLY VAL LYS SER ILE PHE HIS VAL MET ASP
45 59
151 165
SEQRES: PHE ILE SER VAL ASP LYS GLU ASN ASP ALA ASN TRP GLU THR VAL
COORDS: PHE ILE SER VAL ASP LYS GLU ASN ASP ALA ASN TRP GLU THR VAL
60 74
166 174
SEQRES: LEU PRO LYS VAL GLU ALA VAL PHE GLU
COORDS: LEU PRO LYS VAL GLU ALA VAL PHE GLU
75 83
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
MET( A 1) SD
MET( A 15) SD
MET( A 26) SD
MET( A 58) SD
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
MET( A 1) SE
MET( A 15) SE
MET( A 26) SE
MET( A 58) SE
ZR18_XRay_em_bcr3.pdb: Error: Record (RES: MSE CHNID: A SSEQ: 1) in Token 'MODRES' can not be found in coordinates
ZR18_XRay_em_bcr3.pdb: Error: Record (RES: MSE CHNID: A SSEQ: 15) in Token 'MODRES' can not be found in coordinates
ZR18_XRay_em_bcr3.pdb: Error: Record (RES: MSE CHNID: A SSEQ: 26) in Token 'MODRES' can not be found in coordinates
ZR18_XRay_em_bcr3.pdb: Error: Record (RES: MSE CHNID: A SSEQ: 58) in Token 'MODRES' can not be found in coordinates