# 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 - 6.50 39 ARG ( 39-) A - 4.04 # 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. 72 TYR ( 72-) A - CD1 <-> 99 CYS ( 99-) A - SG 0.40 3.00 INTRA BL 41 ILE ( 41-) A - CG2 <-> 46 TRP ( 46-) A - NE1 0.32 2.78 INTRA BF 70 THR ( 70-) A - CG2 <-> 72 TYR ( 72-) A - CE1 0.28 2.92 INTRA BF 33 LEU ( 33-) A - CD1 <-> 111 VAL ( 111-) A - CG1 0.27 2.93 INTRA BF 21 PHE ( 21-) A - CB <-> 26 LEU ( 26-) A - CD2 0.27 2.93 INTRA BF 95 CYS ( 95-) A - CB <-> 97 ILE ( 97-) A - CD1 0.26 2.94 INTRA BF 33 LEU ( 33-) A - CB <-> 35 LEU ( 35-) A - CD1 0.26 2.94 INTRA BF 41 ILE ( 41-) A - CD1 <-> 45 ASN ( 45-) A - CB 0.26 2.94 INTRA BF 18 GLY ( 18-) A - CA <-> 59 GLN ( 59-) A - CD 0.26 2.94 INTRA BF 41 ILE ( 41-) A - CD1 <-> 45 ASN ( 45-) A - CG 0.26 2.94 INTRA BF 22 GLU ( 22-) A - CG <-> 25 GLU ( 25-) A - CB 0.25 2.95 INTRA BL 39 ARG ( 39-) A - CG <-> 118 VAL ( 118-) A - CG2 0.25 2.95 INTRA BF 56 TYR ( 56-) A - C <-> 74 ILE ( 74-) A - CD1 0.25 2.95 INTRA BL 41 ILE ( 41-) A - CG1 <-> 45 ASN ( 45-) A - CB 0.25 2.95 INTRA BF 122 GLN ( 122-) A - CG <-> 125 ARG ( 125-) A - CB 0.25 2.95 INTRA BF 39 ARG ( 39-) A - CB <-> 118 VAL ( 118-) A - CG2 0.25 2.95 INTRA BF 46 TRP ( 46-) A - CA <-> 49 LEU ( 49-) A - CD2 0.25 2.95 INTRA BF 47 VAL ( 47-) A - CG2 <-> 142 TYR ( 142-) A - CB 0.25 2.95 INTRA BF 56 TYR ( 56-) A - CA <-> 74 ILE ( 74-) A - CD1 0.25 2.95 INTRA BL 18 GLY ( 18-) A - CA <-> 59 GLN ( 59-) A - CG 0.25 2.95 INTRA BF 130 TRP ( 130-) A - CZ3 <-> 135 GLN ( 135-) A - CG 0.25 2.95 INTRA BF 26 LEU ( 26-) A - CD2 <-> 56 TYR ( 56-) A - CD1 0.25 2.95 INTRA BF 30 LEU ( 30-) A - CD2 <-> 35 LEU ( 35-) A - CD2 0.25 2.95 INTRA BF 70 THR ( 70-) A - CG2 <-> 85 ASN ( 85-) A - ND2 0.25 2.85 INTRA BF 41 ILE ( 41-) A - CG2 <-> 46 TRP ( 46-) A - CZ2 0.24 2.96 INTRA BF 51 LYS ( 51-) A - CE <-> 52 TRP ( 52-) A - CE2 0.24 2.96 INTRA BL 68 GLN ( 68-) A - NE2 <-> 87 LYS ( 87-) A - CG 0.23 2.87 INTRA BF 125 ARG ( 125-) A - NE <-> 131 ARG ( 131-) A - CD 0.23 2.87 INTRA BF 131 ARG ( 131-) A - CA <-> 135 GLN ( 135-) A - NE2 0.23 2.87 INTRA BF 116 ARG ( 116-) A - CD <-> 119 ARG ( 119-) A - NH2 0.23 2.87 INTRA BF 17 GLN ( 17-) A - NE2 <-> 105 ASP ( 105-) A - CG 0.23 2.87 INTRA BF 131 ARG ( 131-) A - CB <-> 135 GLN ( 135-) A - NE2 0.23 2.87 INTRA BF 125 ARG ( 125-) A - CD <-> 131 ARG ( 131-) A - CD 0.22 2.98 INTRA BF 64 ASN ( 64-) A - C <-> 65 PRO ( 65-) A - C 0.22 2.58 INTRA BL 18 GLY ( 18-) A - C <-> 59 GLN ( 59-) A - CD 0.21 2.99 INTRA BF 80 HIS ( 80-) A - CD2 <-> 81 TYR ( 81-) A - CZ 0.21 2.99 INTRA BL 122 GLN ( 122-) A - CD <-> 126 ALA ( 126-) A - CA 0.20 3.00 INTRA BL 82 TRP ( 82-) A - CB <-> 95 CYS ( 95-) A - SG 0.20 3.20 INTRA BF 77 ILE ( 77-) A - CG2 <-> 82 TRP ( 82-) A - CB 0.20 3.00 INTRA BF 51 LYS ( 51-) A - NZ <-> 52 TRP ( 52-) A - CZ2 0.19 2.91 INTRA BL 19 LYS ( 19-) A - NZ <-> 21 PHE ( 21-) A - CA 0.19 2.91 INTRA BF 74 ILE ( 74-) A - CG2 <-> 75 PHE ( 75-) A - N 0.19 2.81 INTRA BF 41 ILE ( 41-) A - CG2 <-> 46 TRP ( 46-) A - CE2 0.18 3.02 INTRA BF 35 LEU ( 35-) A - CD1 <-> 111 VAL ( 111-) A - CG1 0.18 3.02 INTRA BF 104 GLN ( 104-) A - CG <-> 105 ASP ( 105-) A - N 0.17 2.83 INTRA BL 39 ARG ( 39-) A - CG <-> 40 GLY ( 40-) A - N 0.17 2.83 INTRA BF 33 LEU ( 33-) A - CD1 <-> 115 LYS ( 115-) A - NZ 0.17 2.93 INTRA BF 74 ILE ( 74-) A - CG2 <-> 75 PHE ( 75-) A - CD2 0.16 3.04 INTRA BF 64 ASN ( 64-) A - CA <-> 65 PRO ( 65-) A - CD 0.16 2.64 INTRA BL 131 ARG ( 131-) A - CA <-> 135 GLN ( 135-) A - CG 0.16 3.04 INTRA BF 44 ALA ( 44-) A - CB <-> 139 VAL ( 139-) A - CB 0.15 3.05 INTRA BF 80 HIS ( 80-) A - CD2 <-> 81 TYR ( 81-) A - CE2 0.14 3.06 INTRA BL 35 LEU ( 35-) A - O <-> 46 TRP ( 46-) A - NE1 0.13 2.57 INTRA BF 25 GLU ( 25-) A - CA <-> 28 ARG ( 28-) A - NH2 0.13 2.97 INTRA BL 10 VAL ( 10-) A - CG2 <-> 12 LEU ( 12-) A - CD2 0.13 3.07 INTRA BF 106 ASN ( 106-) A - ND2 <-> 108 ALA ( 108-) A - CB 0.11 2.99 INTRA BL 48 CYS ( 48-) A - SG <-> 142 TYR ( 142-) A - CZ 0.11 3.29 INTRA BL 75 PHE ( 75-) A - CB <-> 77 ILE ( 77-) A - CD1 0.11 3.09 INTRA BF 88 THR ( 88-) A - CG2 <-> 91 ALA ( 91-) A - CB 0.11 3.09 INTRA BF 17 GLN ( 17-) A - NE2 <-> 105 ASP ( 105-) A - N 0.10 2.75 INTRA BF 36 ASP ( 36-) A - O <-> 38 TYR ( 38-) A - N 0.10 2.60 INTRA BF 19 LYS ( 19-) A - CD <-> 20 ILE ( 20-) A - N 0.10 2.90 INTRA BF 33 LEU ( 33-) A - CD1 <-> 35 LEU ( 35-) A - CD1 0.09 3.11 INTRA BF 51 LYS ( 51-) A - CE <-> 52 TRP ( 52-) A - CZ2 0.09 3.11 INTRA BL 122 GLN ( 122-) A - CD <-> 126 ALA ( 126-) A - N 0.09 3.01 INTRA BL 33 LEU ( 33-) A - CD1 <-> 115 LYS ( 115-) A - CE 0.09 3.11 INTRA BF 19 LYS ( 19-) A - N <-> 59 GLN ( 59-) A - OE1 0.08 2.62 INTRA BF 57 ASN ( 57-) A - OD1 <-> 59 GLN ( 59-) A - N 0.08 2.62 INTRA BF 17 GLN ( 17-) A - CD <-> 105 ASP ( 105-) A - N 0.08 3.02 INTRA BF 17 GLN ( 17-) A - OE1 <-> 105 ASP ( 105-) A - N 0.08 2.62 INTRA BF 70 THR ( 70-) A - CG2 <-> 72 TYR ( 72-) A - CZ 0.07 3.13 INTRA BF 58 THR ( 58-) A - CG2 <-> 104 GLN ( 104-) A - O 0.07 2.73 INTRA BF 48 CYS ( 48-) A - SG <-> 52 TRP ( 52-) A - CD1 0.07 3.33 INTRA BL 51 LYS ( 51-) A - CG <-> 52 TRP ( 52-) A - N 0.07 2.93 INTRA BL 63 TYR ( 63-) A - CE1 <-> 68 GLN ( 68-) A - CA 0.07 3.13 INTRA BF 116 ARG ( 116-) A - CA <-> 119 ARG ( 119-) A - NE 0.07 3.03 INTRA BF 51 LYS ( 51-) A - CE <-> 52 TRP ( 52-) A - NE1 0.07 3.03 INTRA BL 93 ASN ( 93-) A - OD1 <-> 96 HIS ( 96-) A - N 0.06 2.64 INTRA BF 115 LYS ( 115-) A - O <-> 119 ARG ( 119-) A - CD 0.06 2.74 INTRA BF 125 ARG ( 125-) A - NH1 <-> 135 GLN ( 135-) A - NE2 0.06 2.79 INTRA BF 8 GLY ( 8-) A - C <-> 9 LEU ( 9-) A - CD1 0.06 3.04 INTRA BF 18 GLY ( 18-) A - C <-> 105 ASP ( 105-) A - OD1 0.06 2.74 INTRA BF 22 GLU ( 22-) A - O <-> 26 LEU ( 26-) A - CD2 0.06 2.74 INTRA BF 115 LYS ( 115-) A - O <-> 118 VAL ( 118-) A - CG1 0.06 2.74 INTRA BF 45 ASN ( 45-) A - O <-> 49 LEU ( 49-) A - CD2 0.06 2.74 INTRA BF 78 ASN ( 78-) A - OD1 <-> 80 HIS ( 80-) A - N 0.05 2.65 INTRA BL 85 ASN ( 85-) A - OD1 <-> 87 LYS ( 87-) A - CB 0.05 2.75 INTRA BF 14 VAL ( 14-) A - CG1 <-> 15 THR ( 15-) A - N 0.05 2.95 INTRA BF 63 TYR ( 63-) A - CZ <-> 68 GLN ( 68-) A - CA 0.05 3.15 INTRA BF 120 ASP ( 120-) A - CA <-> 121 PRO ( 121-) A - CD 0.05 2.75 INTRA BL 57 ASN ( 57-) A - OD1 <-> 59 GLN ( 59-) A - CB 0.05 2.75 INTRA BF 23 ARG ( 23-) A - CD <-> 142 TYR ( 142-) A - O 0.05 2.75 INTRA BL 44 ALA ( 44-) A - O <-> 47 VAL ( 47-) A - CG2 0.05 2.75 INTRA BF 101 ALA ( 101-) A - CB <-> 109 ASP ( 109-) A - OD2 0.04 2.76 INTRA BL 82 TRP ( 82-) A - O <-> 95 CYS ( 95-) A - SG 0.04 2.81 INTRA BF 23 ARG ( 23-) A - NE <-> 142 TYR ( 142-) A - O 0.04 2.66 INTRA BL 133 HIS ( 133-) A - O <-> 137 ARG ( 137-) A - NE 0.04 2.66 INTRA BF 19 LYS ( 19-) A - N <-> 59 GLN ( 59-) A - CD 0.04 3.06 INTRA BF 115 LYS ( 115-) A - O <-> 119 ARG ( 119-) A - NE 0.04 2.66 INTRA BF 131 ARG ( 131-) A - CA <-> 135 GLN ( 135-) A - CD 0.04 3.16 INTRA BF 141 GLN ( 141-) A - OE1 <-> 144 GLN ( 144-) A - NE2 0.04 2.66 INTRA BF 122 GLN ( 122-) A - NE2 <-> 125 ARG ( 125-) A - O 0.04 2.66 INTRA BF 51 LYS ( 51-) A - CB <-> 56 TYR ( 56-) A - CZ 0.03 3.17 INTRA BL 20 ILE ( 20-) A - CG2 <-> 57 ASN ( 57-) A - ND2 0.03 3.07 INTRA BF 34 GLY ( 34-) A - N <-> 35 LEU ( 35-) A - N 0.03 2.57 INTRA BF 82 TRP ( 82-) A - C <-> 95 CYS ( 95-) A - SG 0.03 3.37 INTRA BF 57 ASN ( 57-) A - OD1 <-> 59 GLN ( 59-) A - CD 0.03 2.77 INTRA BF 85 ASN ( 85-) A - ND2 <-> 87 LYS ( 87-) A - NZ 0.02 2.83 INTRA BF 122 GLN ( 122-) A - OE1 <-> 126 ALA ( 126-) A - CA 0.02 2.78 INTRA BL 77 ILE ( 77-) A - CG2 <-> 78 ASN ( 78-) A - N 0.02 2.98 INTRA BF 51 LYS ( 51-) A - CB <-> 56 TYR ( 56-) A - CE2 0.02 3.18 INTRA BL 41 ILE ( 41-) A - CD1 <-> 45 ASN ( 45-) A - ND2 0.02 3.08 INTRA BF 38 TYR ( 38-) A - OH <-> 119 ARG ( 119-) A - CD 0.02 2.78 INTRA BF 64 ASN ( 64-) A - N <-> 69 SER ( 69-) A - O 0.02 2.68 INTRA BL 63 TYR ( 63-) A - OH <-> 68 GLN ( 68-) A - CA 0.01 2.79 INTRA BF 38 TYR ( 38-) A - C <-> 39 ARG ( 39-) A - C 0.01 2.79 INTRA BF 70 THR ( 70-) A - CG2 <-> 72 TYR ( 72-) A - OH 0.01 2.79 INTRA BF 122 GLN ( 122-) A - CD <-> 125 ARG ( 125-) A - C 0.01 3.19 INTRA BF 51 LYS ( 51-) A - NZ <-> 52 TRP ( 52-) A - CE2 0.01 3.09 INTRA BL 38 TYR ( 38-) A - O <-> 41 ILE ( 41-) A - CG2 0.01 2.79 INTRA BF 88 THR ( 88-) A - CA <-> 89 PRO ( 89-) A - CD 0.01 2.79 INTRA BF 95 CYS ( 95-) A - N <-> 96 HIS ( 96-) A - N 0.01 2.59 INTRA BF 44 ALA ( 44-) A - CB <-> 139 VAL ( 139-) A - CG2 0.00 3.20 INTRA BF # 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. 17 GLN ( 17-) A - 64 ASN ( 64-) A - 96 HIS ( 96-) A - 106 ASN ( 106-) A -