# 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. 65 PRO ( 65-) A - 6.15 # 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. 83 CYS ( 83-) A - SG <-> 99 CYS ( 99-) A - CA 0.51 2.49 INTRA BF 83 CYS ( 83-) A - SG <-> 99 CYS ( 99-) A - N 0.44 2.86 INTRA BF 83 CYS ( 83-) A - SG <-> 97 ILE ( 97-) A - CD1 0.37 3.03 INTRA BF 30 LEU ( 30-) A - CA <-> 33 LEU ( 33-) A - CD2 0.28 2.92 INTRA BF 44 ALA ( 44-) A - CB <-> 139 VAL ( 139-) A - CG2 0.27 2.93 INTRA BF 33 LEU ( 33-) A - CD1 <-> 111 VAL ( 111-) A - CB 0.27 2.93 INTRA BF 30 LEU ( 30-) A - CD2 <-> 35 LEU ( 35-) A - CB 0.27 2.93 INTRA BF 49 LEU ( 49-) A - CD2 <-> 130 TRP ( 130-) A - CB 0.27 2.93 INTRA BF 41 ILE ( 41-) A - CD1 <-> 46 TRP ( 46-) A - CZ2 0.26 2.94 INTRA BF 53 GLU ( 53-) A - CG <-> 76 GLN ( 76-) A - CB 0.26 2.94 INTRA BF 82 TRP ( 82-) A - CE2 <-> 117 VAL ( 117-) A - CG1 0.26 2.94 INTRA BF 44 ALA ( 44-) A - CB <-> 139 VAL ( 139-) A - CG1 0.26 2.94 INTRA BF 31 LYS ( 31-) A - CD <-> 43 LEU ( 43-) A - CD1 0.26 2.94 INTRA BF 107 ILE ( 107-) A - CG1 <-> 111 VAL ( 111-) A - CG1 0.26 2.94 INTRA BF 26 LEU ( 26-) A - CD1 <-> 56 TYR ( 56-) A - CD1 0.26 2.94 INTRA BF 82 TRP ( 82-) A - CZ3 <-> 116 ARG ( 116-) A - CD 0.25 2.95 INTRA BF 30 LEU ( 30-) A - CD2 <-> 43 LEU ( 43-) A - CD2 0.25 2.95 INTRA BF 19 LYS ( 19-) A - CD <-> 21 PHE ( 21-) A - CZ 0.25 2.95 INTRA BF 51 LYS ( 51-) A - CG <-> 56 TYR ( 56-) A - CE2 0.25 2.95 INTRA BF 33 LEU ( 33-) A - CD1 <-> 35 LEU ( 35-) A - CG 0.25 2.95 INTRA BF 117 VAL ( 117-) A - CG2 <-> 127 TRP ( 127-) A - CH2 0.25 2.95 INTRA BF 31 LYS ( 31-) A - CG <-> 43 LEU ( 43-) A - CD1 0.25 2.95 INTRA BF 139 VAL ( 139-) A - CG2 <-> 142 TYR ( 142-) A - CD2 0.25 2.95 INTRA BF 56 TYR ( 56-) A - C <-> 74 ILE ( 74-) A - CD1 0.25 2.95 INTRA BF 47 VAL ( 47-) A - CG2 <-> 142 TYR ( 142-) A - CB 0.25 2.95 INTRA BF 33 LEU ( 33-) A - CD2 <-> 35 LEU ( 35-) A - CG 0.25 2.95 INTRA BF 41 ILE ( 41-) A - CD1 <-> 46 TRP ( 46-) A - CE2 0.25 2.95 INTRA BF 48 CYS ( 48-) A - CB <-> 142 TYR ( 142-) A - CZ 0.25 2.95 INTRA BF 17 GLN ( 17-) A - CG <-> 105 ASP ( 105-) A - CG 0.24 2.96 INTRA BF 24 CYS ( 24-) A - CB <-> 28 ARG ( 28-) A - NH1 0.24 2.86 INTRA BF 39 ARG ( 39-) A - NH2 <-> 119 ARG ( 119-) A - CD 0.23 2.87 INTRA BF 41 ILE ( 41-) A - CB <-> 45 ASN ( 45-) A - ND2 0.23 2.87 INTRA BF 17 GLN ( 17-) A - NE2 <-> 104 GLN ( 104-) A - CG 0.23 2.87 INTRA BF 33 LEU ( 33-) A - CD1 <-> 35 LEU ( 35-) A - CD2 0.23 2.97 INTRA BF 128 VAL ( 128-) A - CA <-> 131 ARG ( 131-) A - NH1 0.23 2.87 INTRA BL 122 GLN ( 122-) A - CD <-> 126 ALA ( 126-) A - CA 0.22 2.98 INTRA BL 122 GLN ( 122-) A - NE2 <-> 126 ALA ( 126-) A - CB 0.22 2.88 INTRA BL 51 LYS ( 51-) A - CD <-> 142 TYR ( 142-) A - CE1 0.22 2.98 INTRA BF 33 LEU ( 33-) A - CD2 <-> 35 LEU ( 35-) A - CD1 0.22 2.98 INTRA BF 122 GLN ( 122-) A - CD <-> 126 ALA ( 126-) A - CB 0.21 2.99 INTRA BL 49 LEU ( 49-) A - CD2 <-> 130 TRP ( 130-) A - CD1 0.21 2.99 INTRA BF 80 HIS ( 80-) A - CD2 <-> 81 TYR ( 81-) A - CZ 0.20 3.00 INTRA BF 1 MET ( 1-) A - CG <-> 2 LYS ( 2-) A - N 0.18 2.82 INTRA BF 33 LEU ( 33-) A - CG <-> 35 LEU ( 35-) A - CG 0.18 3.02 INTRA BF 112 THR ( 112-) A - CG2 <-> 113 CYS ( 113-) A - N 0.18 2.82 INTRA BL 29 THR ( 29-) A - CG2 <-> 30 LEU ( 30-) A - N 0.17 2.83 INTRA BF 41 ILE ( 41-) A - CD1 <-> 124 ILE ( 124-) A - CD1 0.17 3.03 INTRA BF 104 GLN ( 104-) A - CG <-> 105 ASP ( 105-) A - N 0.17 2.83 INTRA BL 128 VAL ( 128-) A - CG2 <-> 129 ALA ( 129-) A - N 0.17 2.83 INTRA BL 111 VAL ( 111-) A - CG2 <-> 112 THR ( 112-) A - N 0.17 2.83 INTRA BL 82 TRP ( 82-) A - CD2 <-> 117 VAL ( 117-) A - CG1 0.16 3.04 INTRA BF 5 ILE ( 5-) A - CD1 <-> 7 LEU ( 7-) A - CD1 0.16 3.04 INTRA BF 68 GLN ( 68-) A - CD <-> 89 PRO ( 89-) A - CD 0.15 3.05 INTRA BF 68 GLN ( 68-) A - NE2 <-> 89 PRO ( 89-) A - CG 0.15 2.95 INTRA BF 51 LYS ( 51-) A - CD <-> 142 TYR ( 142-) A - CD1 0.15 3.05 INTRA BF 132 ASN ( 132-) A - ND2 <-> 133 HIS ( 133-) A - CE1 0.14 2.96 INTRA BL 80 HIS ( 80-) A - CD2 <-> 81 TYR ( 81-) A - CE2 0.14 3.06 INTRA BF 64 ASN ( 64-) A - C <-> 65 PRO ( 65-) A - C 0.14 2.66 INTRA BF 12 LEU ( 12-) A - CD2 <-> 13 SER ( 13-) A - N 0.12 2.88 INTRA BF 75 PHE ( 75-) A - O <-> 127 TRP ( 127-) A - NE1 0.11 2.59 INTRA BF 42 SER ( 42-) A - N <-> 45 ASN ( 45-) A - ND2 0.10 2.75 INTRA BF 48 CYS ( 48-) A - CB <-> 142 TYR ( 142-) A - CE1 0.10 3.10 INTRA BF 51 LYS ( 51-) A - CG <-> 56 TYR ( 56-) A - CZ 0.10 3.10 INTRA BF 26 LEU ( 26-) A - CD1 <-> 56 TYR ( 56-) A - CE1 0.10 3.10 INTRA BF 106 ASN ( 106-) A - ND2 <-> 108 ALA ( 108-) A - CB 0.10 3.00 INTRA BL 120 ASP ( 120-) A - CB <-> 121 PRO ( 121-) A - CD 0.09 3.01 INTRA BF 28 ARG ( 28-) A - NH1 <-> 146 CYS ( 146-) A - CB 0.09 3.01 INTRA BF 68 GLN ( 68-) A - CG <-> 89 PRO ( 89-) A - CD 0.09 3.11 INTRA BF 62 ASN ( 62-) A - ND2 <-> 71 ASP ( 71-) A - CG 0.08 3.02 INTRA BF 1 MET ( 1-) A - CB <-> 2 LYS ( 2-) A - N 0.08 2.62 INTRA BF 9 LEU ( 9-) A - CD1 <-> 10 VAL ( 10-) A - N 0.08 2.92 INTRA BF 58 THR ( 58-) A - CG2 <-> 104 GLN ( 104-) A - O 0.08 2.72 INTRA BF 68 GLN ( 68-) A - CD <-> 89 PRO ( 89-) A - CG 0.07 3.13 INTRA BF 114 ALA ( 114-) A - O <-> 117 VAL ( 117-) A - CG2 0.07 2.73 INTRA BF 24 CYS ( 24-) A - O <-> 28 ARG ( 28-) A - CD 0.07 2.73 INTRA BF 82 TRP ( 82-) A - O <-> 95 CYS ( 95-) A - CB 0.07 2.73 INTRA BF 24 CYS ( 24-) A - CB <-> 28 ARG ( 28-) A - CZ 0.07 3.13 INTRA BF 26 LEU ( 26-) A - CD2 <-> 30 LEU ( 30-) A - CD1 0.07 3.13 INTRA BF 108 ALA ( 108-) A - O <-> 111 VAL ( 111-) A - CG2 0.07 2.73 INTRA BL 41 ILE ( 41-) A - C <-> 45 ASN ( 45-) A - ND2 0.06 3.04 INTRA BF 39 ARG ( 39-) A - NH2 <-> 119 ARG ( 119-) A - NH1 0.06 2.79 INTRA BF 30 LEU ( 30-) A - O <-> 33 LEU ( 33-) A - CD2 0.06 2.74 INTRA BF 18 GLY ( 18-) A - C <-> 105 ASP ( 105-) A - OD1 0.06 2.74 INTRA BF 109 ASP ( 109-) A - O <-> 112 THR ( 112-) A - CG2 0.06 2.74 INTRA BL 62 ASN ( 62-) A - OD1 <-> 71 ASP ( 71-) A - CG 0.06 2.74 INTRA BF 71 ASP ( 71-) A - OD2 <-> 76 GLN ( 76-) A - CG 0.06 2.74 INTRA BF 48 CYS ( 48-) A - O <-> 52 TRP ( 52-) A - CD1 0.06 2.74 INTRA BF 26 LEU ( 26-) A - O <-> 29 THR ( 29-) A - CG2 0.06 2.74 INTRA BF 133 HIS ( 133-) A - O <-> 137 ARG ( 137-) A - CD 0.06 2.74 INTRA BL 115 LYS ( 115-) A - O <-> 118 VAL ( 118-) A - CG2 0.05 2.75 INTRA BL 44 ALA ( 44-) A - O <-> 47 VAL ( 47-) A - CG2 0.05 2.75 INTRA BF 41 ILE ( 41-) A - CD1 <-> 45 ASN ( 45-) A - OD1 0.05 2.75 INTRA BF 17 GLN ( 17-) A - OE1 <-> 105 ASP ( 105-) A - CG 0.05 2.75 INTRA BF 132 ASN ( 132-) A - ND2 <-> 133 HIS ( 133-) A - NE2 0.05 2.95 INTRA BL 19 LYS ( 19-) A - CD <-> 21 PHE ( 21-) A - CE2 0.05 3.15 INTRA BF 122 GLN ( 122-) A - OE1 <-> 126 ALA ( 126-) A - CA 0.05 2.75 INTRA BL 88 THR ( 88-) A - CA <-> 89 PRO ( 89-) A - CD 0.05 2.75 INTRA BF 77 ILE ( 77-) A - CG2 <-> 82 TRP ( 82-) A - CB 0.04 3.16 INTRA BF 42 SER ( 42-) A - O <-> 45 ASN ( 45-) A - ND2 0.04 2.66 INTRA BF 17 GLN ( 17-) A - CG <-> 105 ASP ( 105-) A - OD1 0.04 2.76 INTRA BF 64 ASN ( 64-) A - N <-> 69 SER ( 69-) A - O 0.04 2.66 INTRA BL 62 ASN ( 62-) A - ND2 <-> 71 ASP ( 71-) A - OD2 0.04 2.66 INTRA BF 132 ASN ( 132-) A - O <-> 137 ARG ( 137-) A - NH1 0.04 2.66 INTRA BL 23 ARG ( 23-) A - NE <-> 142 TYR ( 142-) A - O 0.04 2.66 INTRA BL 82 TRP ( 82-) A - CZ2 <-> 117 VAL ( 117-) A - CG1 0.04 3.16 INTRA BF 24 CYS ( 24-) A - O <-> 28 ARG ( 28-) A - NH1 0.04 2.66 INTRA BF 82 TRP ( 82-) A - CH2 <-> 120 ASP ( 120-) A - OD2 0.03 2.77 INTRA BF 67 ASP ( 67-) A - OD2 <-> 69 SER ( 69-) A - CB 0.03 2.77 INTRA BF 83 CYS ( 83-) A - SG <-> 98 SER ( 98-) A - C 0.03 3.37 INTRA BF 28 ARG ( 28-) A - NH2 <-> 146 CYS ( 146-) A - O 0.03 2.67 INTRA BF 17 GLN ( 17-) A - CD <-> 105 ASP ( 105-) A - CG 0.03 3.17 INTRA BF 17 GLN ( 17-) A - OE1 <-> 105 ASP ( 105-) A - CB 0.03 2.77 INTRA BF 45 ASN ( 45-) A - O <-> 48 CYS ( 48-) A - SG 0.02 2.83 INTRA BF 62 ASN ( 62-) A - CG <-> 71 ASP ( 71-) A - CG 0.02 3.18 INTRA BF 30 LEU ( 30-) A - C <-> 33 LEU ( 33-) A - CD2 0.02 3.18 INTRA BF 63 TYR ( 63-) A - OH <-> 68 GLN ( 68-) A - CA 0.02 2.78 INTRA BF 71 ASP ( 71-) A - CB <-> 76 GLN ( 76-) A - CG 0.02 3.18 INTRA BF 51 LYS ( 51-) A - CG <-> 56 TYR ( 56-) A - OH 0.02 2.78 INTRA BF 93 ASN ( 93-) A - OD1 <-> 96 HIS ( 96-) A - N 0.01 2.69 INTRA BF 46 TRP ( 46-) A - CH2 <-> 118 VAL ( 118-) A - CG1 0.01 3.19 INTRA BL 124 ILE ( 124-) A - C <-> 126 ALA ( 126-) A - N 0.00 2.90 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. 96 HIS ( 96-) A - 106 ASN ( 106-) A -