# 45 # Error: Tau angle problems The side chains of the residues listed in the table below contain a tau angle that was found to deviate from te expected value by more than 4.0 times the expected standard deviation. The number in the table is the number of standard deviations this RMS value deviates from the expected value. 85 ASN ( 85-) A - 4.57 # 61 # Error: Abnormally short interatomic distances The pairs of atoms listed in the table below have an unusually short interactomic distance; each bump is listed in only one direction. The contact distances of all atom pairs have been checked. Two atoms are said to `bump' if they are closer than the sum of their Van der Waals radii minus 0.40 Angstrom. For hydrogen bonded pairs a tolerance of 0.55 Angstrom is used. The first number in the table tells you how much shorter that specific contact is than the acceptable limit. The second distance is the distance between the centres of the two atoms. Although we believe that two water atoms at 2.4 A distance are too close, we only report water pairs that are closer than this rather short distance. The last text-item on each line represents the status of the atom pair. If the final column contains the text 'HB', the bump criterion was relaxed because there could be a hydrogen bond. Similarly relaxed criteria are used for 1-3 and 1-4 interactions (listed as 'B2' and 'B3', respectively). BL indicates that the B-factors of the clashing atoms have a low B-factor thereby making this clash even more worrisome. INTRA and INTER indicate whether the clashes are between atoms in the same asymmetric unit, or atoms in symmetry related asymmetric units, respectively. 41 ILE ( 41-) A - CG2 <-> 46 TRP ( 46-) A - NE1 0.33 2.77 INTRA BF 35 LEU ( 35-) A - CD1 <-> 46 TRP ( 46-) A - CD1 0.28 2.92 INTRA BF 44 ALA ( 44-) A - CB <-> 139 VAL ( 139-) A - CG1 0.27 2.93 INTRA BL 39 ARG ( 39-) A - CD <-> 118 VAL ( 118-) A - CB 0.26 2.94 INTRA BF 107 ILE ( 107-) A - CG2 <-> 111 VAL ( 111-) A - CG1 0.26 2.94 INTRA BL 41 ILE ( 41-) A - CG2 <-> 46 TRP ( 46-) A - CZ2 0.26 2.94 INTRA BF 35 LEU ( 35-) A - CD2 <-> 46 TRP ( 46-) A - CD1 0.26 2.94 INTRA BF 46 TRP ( 46-) A - CH2 <-> 118 VAL ( 118-) A - CG1 0.26 2.94 INTRA BF 30 LEU ( 30-) A - CG <-> 35 LEU ( 35-) A - CG 0.26 2.94 INTRA BF 82 TRP ( 82-) A - CZ2 <-> 117 VAL ( 117-) A - CG2 0.26 2.94 INTRA BF 33 LEU ( 33-) A - CD1 <-> 111 VAL ( 111-) A - CG1 0.26 2.94 INTRA BF 41 ILE ( 41-) A - CD1 <-> 45 ASN ( 45-) A - CG 0.26 2.94 INTRA BF 117 VAL ( 117-) A - CG1 <-> 127 TRP ( 127-) A - CH2 0.25 2.95 INTRA BF 18 GLY ( 18-) A - CA <-> 59 GLN ( 59-) A - CG 0.25 2.95 INTRA BF 83 CYS ( 83-) A - CB <-> 97 ILE ( 97-) A - CD1 0.25 2.95 INTRA BF 41 ILE ( 41-) A - CD1 <-> 124 ILE ( 124-) A - CD1 0.25 2.95 INTRA BF 30 LEU ( 30-) A - CD2 <-> 35 LEU ( 35-) A - CD1 0.25 2.95 INTRA BF 17 GLN ( 17-) A - CG <-> 105 ASP ( 105-) A - CG 0.25 2.95 INTRA BF 124 ILE ( 124-) A - CD1 <-> 130 TRP ( 130-) A - CE2 0.25 2.95 INTRA BF 29 THR ( 29-) A - CG2 <-> 107 ILE ( 107-) A - CD1 0.25 2.95 INTRA BL 88 THR ( 88-) A - CG2 <-> 91 ALA ( 91-) A - CB 0.25 2.95 INTRA BF 56 TYR ( 56-) A - CA <-> 74 ILE ( 74-) A - CD1 0.25 2.95 INTRA BF 56 TYR ( 56-) A - C <-> 74 ILE ( 74-) A - CD1 0.24 2.96 INTRA BF 35 LEU ( 35-) A - CD2 <-> 46 TRP ( 46-) A - CG 0.23 2.97 INTRA BF 41 ILE ( 41-) A - CD1 <-> 45 ASN ( 45-) A - ND2 0.23 2.87 INTRA BF 116 ARG ( 116-) A - CA <-> 119 ARG ( 119-) A - NH1 0.23 2.87 INTRA BF 75 PHE ( 75-) A - CB <-> 77 ILE ( 77-) A - CD1 0.23 2.97 INTRA BF 30 LEU ( 30-) A - CD2 <-> 43 LEU ( 43-) A - CD1 0.23 2.97 INTRA BF 77 ILE ( 77-) A - CG2 <-> 82 TRP ( 82-) A - CB 0.22 2.98 INTRA BF 81 TYR ( 81-) A - CA <-> 92 VAL ( 92-) A - CG1 0.22 2.98 INTRA BF 64 ASN ( 64-) A - CG <-> 65 PRO ( 65-) A - N 0.21 2.79 INTRA BF 80 HIS ( 80-) A - CD2 <-> 81 TYR ( 81-) A - CZ 0.21 2.99 INTRA BF 64 ASN ( 64-) A - CG <-> 65 PRO ( 65-) A - CD 0.20 3.00 INTRA BF 80 HIS ( 80-) A - CD2 <-> 81 TYR ( 81-) A - CE2 0.20 3.00 INTRA BF 35 LEU ( 35-) A - CD2 <-> 46 TRP ( 46-) A - CE2 0.20 3.00 INTRA BF 139 VAL ( 139-) A - CG1 <-> 142 TYR ( 142-) A - CD2 0.18 3.02 INTRA BL 74 ILE ( 74-) A - CG2 <-> 75 PHE ( 75-) A - N 0.18 2.82 INTRA BF 35 LEU ( 35-) A - CD2 <-> 46 TRP ( 46-) A - CD2 0.18 3.02 INTRA BF 112 THR ( 112-) A - CG2 <-> 113 CYS ( 113-) A - N 0.18 2.82 INTRA BL 117 VAL ( 117-) A - CG1 <-> 118 VAL ( 118-) A - N 0.17 2.83 INTRA BF 7 LEU ( 7-) A - CD2 <-> 8 GLY ( 8-) A - N 0.17 2.83 INTRA BF 74 ILE ( 74-) A - CG2 <-> 75 PHE ( 75-) A - CD2 0.17 3.03 INTRA BF 63 TYR ( 63-) A - C <-> 64 ASN ( 64-) A - CA 0.16 2.14 INTRA BF 128 VAL ( 128-) A - CG2 <-> 129 ALA ( 129-) A - N 0.16 2.84 INTRA BL 35 LEU ( 35-) A - CD2 <-> 46 TRP ( 46-) A - NE1 0.16 2.94 INTRA BF 48 CYS ( 48-) A - SG <-> 52 TRP ( 52-) A - CD1 0.16 3.24 INTRA BL 30 LEU ( 30-) A - CD2 <-> 46 TRP ( 46-) A - CB 0.15 3.05 INTRA BF 82 TRP ( 82-) A - CE2 <-> 117 VAL ( 117-) A - CG2 0.15 3.05 INTRA BF 35 LEU ( 35-) A - CD1 <-> 43 LEU ( 43-) A - CD1 0.15 3.05 INTRA BF 65 PRO ( 65-) A - C <-> 67 ASP ( 67-) A - N 0.14 2.76 INTRA BF 19 LYS ( 19-) A - CG <-> 105 ASP ( 105-) A - CG 0.13 3.07 INTRA BF 63 TYR ( 63-) A - O <-> 64 ASN ( 64-) A - CA 0.11 2.29 INTRA BF 41 ILE ( 41-) A - CG2 <-> 46 TRP ( 46-) A - CE2 0.11 3.09 INTRA BF 12 LEU ( 12-) A - CD2 <-> 13 SER ( 13-) A - N 0.10 2.90 INTRA BF 65 PRO ( 65-) A - O <-> 68 GLN ( 68-) A - N 0.10 2.60 INTRA BF 48 CYS ( 48-) A - SG <-> 142 TYR ( 142-) A - CZ 0.10 3.30 INTRA BL 120 ASP ( 120-) A - CB <-> 121 PRO ( 121-) A - CD 0.09 3.01 INTRA BF 65 PRO ( 65-) A - O <-> 67 ASP ( 67-) A - N 0.09 2.61 INTRA BF 124 ILE ( 124-) A - CD1 <-> 130 TRP ( 130-) A - CZ2 0.09 3.11 INTRA BF 8 GLY ( 8-) A - C <-> 9 LEU ( 9-) A - CD2 0.09 3.01 INTRA BF 77 ILE ( 77-) A - CG2 <-> 82 TRP ( 82-) A - CD1 0.08 3.12 INTRA BF 30 LEU ( 30-) A - CG <-> 35 LEU ( 35-) A - CD1 0.07 3.13 INTRA BF 81 TYR ( 81-) A - O <-> 92 VAL ( 92-) A - CG1 0.07 2.73 INTRA BF 106 ASN ( 106-) A - ND2 <-> 108 ALA ( 108-) A - CB 0.07 3.03 INTRA BL 38 TYR ( 38-) A - O <-> 41 ILE ( 41-) A - CG2 0.06 2.74 INTRA BF 114 ALA ( 114-) A - O <-> 117 VAL ( 117-) A - CG1 0.06 2.74 INTRA BF 115 LYS ( 115-) A - O <-> 119 ARG ( 119-) A - CD 0.06 2.74 INTRA BL 117 VAL ( 117-) A - O <-> 120 ASP ( 120-) A - CG 0.06 2.74 INTRA BF 48 CYS ( 48-) A - SG <-> 52 TRP ( 52-) A - NE1 0.06 3.24 INTRA BL 49 LEU ( 49-) A - O <-> 53 GLU ( 53-) A - CG 0.06 2.74 INTRA BF 115 LYS ( 115-) A - O <-> 118 VAL ( 118-) A - CG2 0.06 2.74 INTRA BL 109 ASP ( 109-) A - O <-> 112 THR ( 112-) A - CG2 0.06 2.74 INTRA BL 29 THR ( 29-) A - O <-> 33 LEU ( 33-) A - CG 0.06 2.74 INTRA BF 18 GLY ( 18-) A - C <-> 105 ASP ( 105-) A - OD1 0.06 2.74 INTRA BF 148 VAL ( 148-) A - CG2 <-> 150 VAL ( 148-) A - O'' 0.06 2.74 INTRA BL 120 ASP ( 120-) A - OD1 <-> 122 GLN ( 122-) A - CD 0.06 2.74 INTRA BF 49 LEU ( 49-) A - CD1 <-> 53 GLU ( 53-) A - OE2 0.06 2.74 INTRA BF 108 ALA ( 108-) A - O <-> 111 VAL ( 111-) A - CG2 0.06 2.74 INTRA BL 41 ILE ( 41-) A - CG1 <-> 45 ASN ( 45-) A - CB 0.06 3.14 INTRA BF 18 GLY ( 18-) A - CA <-> 105 ASP ( 105-) A - OD1 0.06 2.74 INTRA BF 70 THR ( 70-) A - CG2 <-> 71 ASP ( 71-) A - N 0.05 2.95 INTRA BL 17 GLN ( 17-) A - CG <-> 105 ASP ( 105-) A - OD2 0.05 2.75 INTRA BF 101 ALA ( 101-) A - CB <-> 109 ASP ( 109-) A - OD2 0.05 2.75 INTRA BL 17 GLN ( 17-) A - CG <-> 18 GLY ( 18-) A - N 0.05 2.95 INTRA BF 1 MET ( 1-) A - CB <-> 2 LYS ( 2-) A - N 0.05 2.65 INTRA BF 71 ASP ( 71-) A - CB <-> 76 GLN ( 76-) A - OE1 0.05 2.75 INTRA BL 66 GLY ( 66-) A - N <-> 67 ASP ( 67-) A - N 0.05 2.55 INTRA BF 11 LEU ( 11-) A - CD2 <-> 12 LEU ( 12-) A - N 0.04 2.96 INTRA BF 23 ARG ( 23-) A - NH2 <-> 144 GLN ( 144-) A - O 0.04 2.66 INTRA BF 24 CYS ( 24-) A - O <-> 28 ARG ( 28-) A - NH1 0.04 2.66 INTRA BF 73 GLY ( 73-) A - O <-> 76 GLN ( 76-) A - NE2 0.04 2.66 INTRA BL 21 PHE ( 21-) A - CE1 <-> 58 THR ( 58-) A - CG2 0.03 3.17 INTRA BL 41 ILE ( 41-) A - CD1 <-> 45 ASN ( 45-) A - CB 0.03 3.17 INTRA BF 23 ARG ( 23-) A - NH1 <-> 144 GLN ( 144-) A - O 0.03 2.67 INTRA BF 64 ASN ( 64-) A - C <-> 65 PRO ( 65-) A - C 0.03 2.77 INTRA BF 55 GLY ( 55-) A - N <-> 56 TYR ( 56-) A - N 0.02 2.58 INTRA BL 88 THR ( 88-) A - CA <-> 89 PRO ( 89-) A - CD 0.02 2.78 INTRA BF 124 ILE ( 124-) A - C <-> 126 ALA ( 126-) A - N 0.02 2.88 INTRA BF 60 ALA ( 60-) A - CB <-> 76 GLN ( 76-) A - NE2 0.01 3.09 INTRA BL 82 TRP ( 82-) A - CH2 <-> 120 ASP ( 120-) A - OD2 0.01 2.79 INTRA BF 38 TYR ( 38-) A - OH <-> 119 ARG ( 119-) A - CZ 0.01 2.79 INTRA BL 111 VAL ( 111-) A - CG2 <-> 112 THR ( 112-) A - N 0.01 2.99 INTRA BL 77 ILE ( 77-) A - CG2 <-> 78 ASN ( 78-) A - N 0.01 2.99 INTRA BF 35 LEU ( 35-) A - CD1 <-> 46 TRP ( 46-) A - CG 0.01 3.19 INTRA BF 53 GLU ( 53-) A - OE2 <-> 127 TRP ( 127-) A - CD1 0.00 2.80 INTRA BF 84 ASN ( 84-) A - C <-> 99 CYS ( 99-) A - SG 0.00 3.40 INTRA BL # 71 # Error: HIS, ASN, GLN side chain flips Listed here are Histidine, Asparagine or Glutamine residues for which the orientation determined from hydrogen bonding analysis are different from the assignment given in the input. Either they could form energetically more favourable hydrogen bonds if the terminal group was rotated by 180 degrees, or there is no assignment in the input file (atom type 'A') but an assignment could be made. Be aware, though, that if the topology could not be determined for one or more ligands, then this option will make errors. 62 ASN ( 62-) A - 96 HIS ( 96-) A - 106 ASN ( 106-) A - 144 GLN ( 144-) A -