NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
621730 |
5m9d   |
34058 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5m9d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 9.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 20.337
_Stereo_assign_list.Total_e_high_states 195.746
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 6 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QB 58 no 100.0 95.0 6.904 7.270 0.366 11 0 yes 0.635 0 19
1 7 GLN QG 101 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.117 0 0
1 8 PHE QB 70 no 100.0 99.8 2.088 2.092 0.004 9 0 no 0.125 0 0
1 11 LYS QB 18 no 100.0 99.5 1.923 1.934 0.010 18 1 no 0.134 0 0
1 11 LYS QD 103 no 100.0 99.8 5.064 5.074 0.010 6 1 no 0.132 0 0
1 11 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.053 0 0
1 11 LYS QG 73 no 100.0 99.9 1.697 1.699 0.001 9 4 no 0.061 0 0
1 12 LEU QB 43 no 100.0 100.0 1.361 1.361 0.000 14 6 no 0.000 0 0
1 12 LEU QD 3 no 85.0 0.0 0.000 1.333 1.333 32 8 yes 0.969 0 47
1 13 ASN QD 28 no 65.0 75.0 0.990 1.320 0.330 16 2 yes 0.626 0 20
1 15 LEU QB 21 no 100.0 98.9 4.168 4.214 0.046 17 5 no 0.254 0 0
1 15 LEU QD 4 no 100.0 99.1 17.214 17.372 0.158 26 6 no 0.489 0 0
1 16 GLU QB 170 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 16 GLU QG 145 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.230 0 0
1 17 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QB 108 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.116 0 0
1 19 GLN QE 37 yes 100.0 99.1 0.394 0.398 0.004 15 6 no 0.196 0 0
1 19 GLN QG 100 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.105 0 0
1 20 GLU QB 142 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 20 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 22 ILE QG 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.063 0 0
1 24 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 26 SER QB 169 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
1 27 LYS QB 168 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.092 0 0
1 27 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 28 TRP QB 12 no 100.0 99.7 1.181 1.184 0.003 21 2 no 0.113 0 0
1 29 LEU QB 10 no 100.0 99.8 4.126 4.133 0.007 22 4 no 0.112 0 0
1 29 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 30 LEU QB 42 no 100.0 94.9 1.009 1.063 0.054 14 4 no 0.343 0 0
1 30 LEU QD 55 no 100.0 0.0 0.000 0.214 0.214 12 4 no 0.840 0 7
1 31 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 LEU QD 66 no 100.0 0.0 0.000 1.452 1.452 10 4 yes 1.393 16 16
1 32 GLN QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLN QE 14 yes 100.0 86.6 0.301 0.347 0.047 21 8 no 0.311 0 0
1 32 GLN QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 33 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 34 ARG QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QD 135 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.082 0 0
1 34 ARG QG 134 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 35 ASP QB 78 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.123 0 0
1 38 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 VAL QG 98 no 100.0 0.0 0.000 0.044 0.044 6 0 no 0.247 0 0
1 42 MET QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 42 MET QG 23 no 100.0 87.7 4.959 5.656 0.696 16 0 yes 0.999 0 19
1 43 TRP QB 9 no 100.0 93.0 0.885 0.952 0.066 23 0 no 0.338 0 0
1 44 LYS QB 52 no 100.0 99.1 3.771 3.806 0.034 12 3 no 0.321 0 0
1 44 LYS QG 87 no 100.0 100.0 0.166 0.166 0.000 7 0 no 0.028 0 0
1 45 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 45 GLU QG 133 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.164 0 0
1 47 MET QB 45 no 100.0 72.8 2.130 2.924 0.794 13 0 yes 1.011 1 20
1 47 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LEU QB 82 no 100.0 99.7 4.630 4.642 0.012 8 2 no 0.069 0 0
1 48 LEU QD 56 no 80.0 0.0 0.000 0.522 0.522 12 6 yes 0.832 0 20
1 49 ARG QB 76 no 100.0 99.9 2.137 2.140 0.002 8 0 no 0.124 0 0
1 49 ARG QD 164 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 49 ARG QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 162 no 100.0 99.9 1.749 1.750 0.001 2 0 no 0.060 0 0
1 50 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 51 SER QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 30 no 100.0 0.0 0.000 1.451 1.451 16 4 yes 1.412 16 20
1 53 ASN QB 39 no 100.0 99.0 1.112 1.123 0.011 14 1 no 0.200 0 0
1 53 ASN QD 24 yes 100.0 92.2 0.173 0.188 0.015 16 1 no 0.406 0 0
1 55 ARG QG 160 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 57 LYS QB 44 no 100.0 99.8 1.379 1.381 0.003 13 0 no 0.181 0 0
1 57 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 LEU QB 48 no 100.0 97.9 0.968 0.988 0.021 13 2 no 0.543 0 1
1 58 LEU QD 107 no 100.0 0.0 0.000 0.048 0.048 6 2 no 0.388 0 0
1 59 LEU QB 81 no 100.0 100.0 0.145 0.145 0.000 8 2 no 0.000 0 0
1 59 LEU QD 80 no 100.0 0.0 0.000 0.131 0.131 8 2 no 0.795 0 3
1 60 GLY QA 11 no 100.0 98.1 2.289 2.334 0.045 22 10 no 0.254 0 0
1 61 LEU QB 15 no 100.0 99.9 0.486 0.486 0.001 19 5 no 0.078 0 0
1 61 LEU QD 29 no 100.0 0.0 0.000 0.207 0.207 16 4 no 0.809 0 6
1 62 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 LEU QB 13 no 100.0 98.6 1.045 1.060 0.015 21 6 no 0.139 0 0
1 63 LEU QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 MET QB 17 no 100.0 99.4 0.447 0.450 0.003 18 0 no 0.234 0 0
1 64 MET QG 49 no 100.0 92.8 3.195 3.445 0.250 12 0 no 0.595 0 9
1 65 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.055 0 0
1 66 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 67 VAL QG 51 no 100.0 0.0 0.000 0.178 0.178 12 2 no 0.464 0 0
1 68 VAL QG 38 no 100.0 0.0 0.000 0.240 0.240 14 0 no 0.643 0 6
1 69 GLN QB 75 no 100.0 99.1 1.911 1.929 0.018 8 0 no 0.205 0 0
1 69 GLN QE 158 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.121 0 0
1 69 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 70 GLN QB 147 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.088 0 0
1 70 GLN QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLY QA 148 no 100.0 98.9 0.451 0.457 0.005 3 0 no 0.130 0 0
1 74 GLN QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QE 67 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.088 0 0
1 74 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.061 0 0
1 77 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLN QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 78 GLN QE 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 78 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 79 PHE QB 59 no 100.0 98.4 1.365 1.386 0.022 10 0 no 0.214 0 0
1 80 GLN QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 80 GLN QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PHE QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLY QA 41 no 100.0 100.0 1.013 1.013 0.000 14 2 no 0.000 0 0
1 85 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 VAL QG 1 no 100.0 99.0 16.709 16.881 0.172 34 1 no 0.447 0 0
1 89 GLU QB 72 no 100.0 95.9 3.897 4.065 0.168 9 2 no 0.548 0 1
1 89 GLU QG 47 no 100.0 99.3 1.336 1.345 0.009 13 2 no 0.136 0 0
1 90 VAL QG 26 no 100.0 0.0 0.000 0.173 0.173 16 2 no 0.548 0 1
1 91 LEU QB 35 no 100.0 99.9 0.875 0.876 0.001 15 4 no 0.058 0 0
1 91 LEU QD 19 no 70.0 0.0 0.000 1.548 1.548 18 2 yes 1.261 15 25
1 92 GLY QA 79 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.077 0 0
1 93 ARG QB 71 no 100.0 79.9 0.599 0.749 0.151 9 1 no 0.000 0 0
1 93 ARG QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 93 ARG QG 125 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.150 0 0
1 94 ILE QG 69 no 100.0 99.7 2.967 2.977 0.010 9 0 no 0.130 0 0
1 95 ASN QD 5 no 80.0 61.9 0.628 1.014 0.387 25 3 yes 0.933 0 18
1 96 GLN QB 111 no 100.0 99.5 0.749 0.752 0.003 5 3 no 0.106 0 0
1 96 GLN QE 33 yes 100.0 49.2 2.242 4.556 2.314 16 6 yes 1.220 25 44
1 96 GLN QG 50 no 100.0 0.0 0.000 0.008 0.008 12 2 no 0.120 0 0
1 97 GLU QB 124 no 100.0 99.8 2.756 2.763 0.007 4 0 no 0.118 0 0
1 97 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 PHE QB 6 no 100.0 100.0 3.774 3.774 0.000 24 4 no 0.000 0 0
1 99 PRO QD 36 no 100.0 99.5 0.484 0.486 0.002 15 5 no 0.069 0 0
1 99 PRO QG 8 no 100.0 98.9 2.622 2.652 0.030 24 9 no 0.156 0 0
1 100 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 100 ARG QG 121 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.268 0 0
1 101 ASP QB 106 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.090 0 0
1 102 LEU QB 34 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.069 0 0
1 102 LEU QD 65 no 100.0 0.0 0.000 0.210 0.210 10 4 yes 1.215 2 3
1 104 LYS QG 120 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.129 0 0
1 105 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 106 LEU QB 20 no 100.0 99.9 1.231 1.232 0.001 17 2 no 0.133 0 0
1 106 LEU QD 63 no 100.0 0.0 0.000 0.978 0.978 10 2 yes 1.765 5 14
1 109 VAL QG 2 no 100.0 96.5 19.266 19.971 0.705 33 2 yes 1.082 2 19
1 110 VAL QG 146 no 95.0 0.0 0.000 1.371 1.371 4 2 yes 0.718 0 18
1 111 ASN QB 32 no 100.0 98.8 5.805 5.874 0.069 16 5 no 0.069 0 0
1 111 ASN QD 31 no 100.0 48.6 1.646 3.384 1.738 16 5 yes 1.297 19 28
1 112 ILE QG 46 no 100.0 99.8 1.331 1.334 0.003 13 2 no 0.129 0 0
1 113 LEU QB 40 no 100.0 99.3 2.636 2.655 0.019 14 2 no 0.149 0 0
1 113 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 114 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 114 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 GLU QB 118 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.205 0 0
1 115 GLU QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 116 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 117 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 117 ASN QD 68 no 25.0 93.4 0.613 0.656 0.043 9 0 no 0.234 0 0
1 118 ILE QG 22 no 100.0 100.0 7.171 7.173 0.002 16 0 no 0.080 0 0
1 119 PHE QB 54 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.003 0 0
1 120 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 121 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 GLN QB 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 122 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 VAL QG 7 no 100.0 0.0 0.000 0.787 0.787 24 8 yes 1.039 3 19
1 124 VAL QG 62 no 100.0 0.0 0.000 0.241 0.241 10 2 no 0.460 0 0
1 125 ASN QB 53 no 100.0 96.3 4.592 4.769 0.177 12 4 no 0.460 0 0
1 125 ASN QD 61 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.058 0 0
1 126 ASP QB 25 no 100.0 98.2 0.333 0.339 0.006 16 2 no 0.115 0 0
1 127 ILE QG 16 no 100.0 100.0 3.421 3.422 0.001 18 0 no 0.046 0 0
1 128 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLU QG 74 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.088 0 0
1 129 ARG QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ARG QG 57 no 100.0 98.8 1.353 1.370 0.017 11 0 no 0.155 0 0
1 130 SER QB 89 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.140 0 0
1 131 LEU QB 102 no 100.0 100.0 0.747 0.747 0.000 6 1 no 0.027 0 0
1 131 LEU QD 104 no 100.0 0.0 0.000 0.012 0.012 6 2 no 0.000 0 0
1 135 LEU QB 86 no 100.0 99.1 0.801 0.808 0.008 7 0 no 0.111 0 0
1 135 LEU QD 88 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.255 0 0
1 136 GLU QG 149 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
stop_
save_
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