NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574559 |
2m2u   |
18934 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 170
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.904
_Stereo_assign_list.Total_e_high_states 210.781
_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 1 MET QB 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 1 MET QG 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 2 LEU QB 34 no 20.0 99.6 0.066 0.067 0.000 11 4 no 0.047 0 0
1 2 LEU QD 18 no 20.0 96.6 0.037 0.038 0.001 13 7 no 0.101 0 0
1 4 LEU QB 11 no 100.0 99.9 0.549 0.550 0.001 14 4 no 0.050 0 0
1 4 LEU QD 10 no 5.0 100.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 5 ILE QG 87 no 85.0 99.9 1.127 1.128 0.001 7 0 no 0.050 0 0
1 6 GLN QB 4 no 100.0 99.7 1.652 1.657 0.005 16 5 no 0.102 0 0
1 6 GLN QE 55 no 50.0 94.5 0.086 0.091 0.005 9 3 no 0.171 0 0
1 7 GLY QA 26 no 100.0 99.5 0.283 0.284 0.001 11 0 no 0.051 0 0
1 8 LYS QB 67 no 100.0 98.7 0.733 0.742 0.009 8 0 no 0.210 0 0
1 9 LYS QB 146 no 100.0 30.5 0.000 0.000 0.000 3 0 no 0.040 0 0
1 9 LYS QD 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 170 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.105 0 0
1 10 ILE QG 115 no 100.0 100.0 0.219 0.219 0.000 5 0 no 0.000 0 0
1 11 VAL QG 44 no 100.0 100.0 5.729 5.730 0.001 10 4 no 0.088 0 0
1 14 LEU QB 14 no 100.0 99.8 6.095 6.109 0.015 13 2 no 0.156 0 0
1 14 LEU QD 43 no 100.0 99.1 0.627 0.633 0.006 10 4 no 0.126 0 0
1 15 ARG QB 145 no 30.0 3.0 0.001 0.037 0.036 3 0 no 0.333 0 0
1 15 ARG QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 SER QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 18 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.016 0 0
1 18 LEU QD 39 no 100.0 100.0 4.015 4.016 0.001 10 0 no 0.089 0 0
1 20 PHE QB 66 no 100.0 100.0 0.731 0.731 0.000 8 0 no 0.025 0 0
1 22 TYR QB 3 no 100.0 99.2 2.038 2.054 0.016 17 4 no 0.265 0 0
1 23 ASN QB 89 no 85.0 95.5 0.040 0.042 0.002 7 1 no 0.083 0 0
1 23 ASN QD 118 no 95.0 99.1 0.266 0.268 0.002 5 1 no 0.118 0 0
1 25 GLN QB 48 no 100.0 99.4 0.598 0.601 0.004 9 0 no 0.096 0 0
1 25 GLN QE 86 no 85.0 99.6 0.396 0.397 0.002 7 0 no 0.100 0 0
1 26 LEU QD 85 no 100.0 98.9 1.764 1.783 0.019 7 0 no 0.187 0 0
1 27 ILE QG 42 no 10.0 87.8 0.051 0.058 0.007 10 4 no 0.265 0 0
1 28 LYS QB 38 no 90.0 96.9 0.467 0.482 0.015 10 0 no 0.367 0 0
1 29 ILE QG 114 no 100.0 97.4 0.074 0.076 0.002 5 0 no 0.084 0 0
1 30 LEU QD 143 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 LYS QB 106 no 55.0 98.8 0.251 0.254 0.003 6 4 no 0.174 0 0
1 32 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 33 ASN QB 165 no 100.0 87.7 0.485 0.553 0.068 2 0 no 0.373 0 0
1 33 ASN QD 133 no 100.0 99.4 2.233 2.247 0.014 4 0 no 0.229 0 0
1 35 VAL QG 41 no 100.0 99.8 0.639 0.640 0.001 10 1 no 0.071 0 0
1 37 VAL QG 2 no 100.0 100.0 4.553 4.554 0.002 18 3 no 0.095 0 0
1 38 GLY QA 51 no 80.0 99.9 0.175 0.176 0.000 9 1 no 0.051 0 0
1 40 LEU QD 50 no 100.0 99.7 2.251 2.257 0.006 9 1 no 0.163 0 0
1 42 ARG QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 MET QG 98 no 15.0 94.6 0.013 0.014 0.001 6 0 no 0.104 0 0
1 47 LEU QD 5 no 95.0 88.5 0.745 0.842 0.097 15 0 no 0.401 0 0
1 50 VAL QG 30 no 100.0 99.2 0.197 0.198 0.001 11 3 no 0.119 0 0
1 51 ASP QB 88 no 100.0 100.0 1.158 1.158 0.000 7 1 no 0.000 0 0
1 52 LEU QB 72 no 80.0 96.8 0.325 0.336 0.011 8 2 no 0.283 0 0
1 52 LEU QD 92 no 100.0 100.0 0.001 0.001 0.000 7 4 no 0.100 0 0
1 53 LEU QD 47 no 100.0 98.3 0.757 0.770 0.013 9 0 no 0.164 0 0
1 54 ILE QG 97 no 100.0 99.2 0.643 0.649 0.005 6 0 no 0.321 0 0
1 55 ILE QG 84 no 100.0 100.0 0.675 0.675 0.000 7 0 no 0.036 0 0
1 56 VAL QG 113 no 100.0 100.0 6.859 6.861 0.002 5 0 no 0.100 0 0
1 57 PRO QB 169 no 100.0 100.0 0.213 0.213 0.000 1 0 no 0.000 0 0
1 58 GLU QB 12 no 100.0 99.4 3.035 3.053 0.018 13 0 no 0.208 0 0
1 60 LYS QB 83 no 100.0 99.6 0.658 0.661 0.003 7 0 no 0.164 0 0
1 61 LEU QB 58 no 100.0 98.4 0.008 0.008 0.000 9 4 no 0.105 0 0
1 61 LEU QD 91 no 100.0 100.0 5.173 5.173 0.000 7 4 no 0.000 0 0
1 62 LEU QB 73 no 100.0 97.7 0.824 0.843 0.019 8 3 no 0.148 0 0
1 62 LEU QD 57 no 100.0 99.9 1.517 1.519 0.002 9 4 no 0.100 0 0
1 63 LYS QB 77 no 95.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 63 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 64 HIS QB 96 no 10.0 97.8 0.009 0.010 0.000 6 0 no 0.022 0 0
1 65 VAL QG 29 no 40.0 100.0 0.467 0.467 0.000 11 1 no 0.000 0 0
1 66 LEU QB 101 no 65.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 LEU QD 121 no 100.0 100.0 3.566 3.566 0.000 5 2 no 0.023 0 0
1 67 PRO QB 163 no 100.0 100.0 0.561 0.561 0.000 2 0 no 0.000 0 0
1 69 ILE QG 82 no 100.0 99.9 0.613 0.614 0.000 7 0 no 0.023 0 0
1 71 ILE QG 112 no 95.0 99.6 0.293 0.294 0.001 5 0 no 0.067 0 0
1 72 LYS QB 75 no 95.0 99.0 0.198 0.199 0.002 8 4 no 0.118 0 0
1 72 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 73 GLY QA 162 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 74 LEU QB 13 no 100.0 100.0 0.458 0.458 0.000 13 2 no 0.000 0 0
1 74 LEU QD 90 no 90.0 99.3 0.212 0.214 0.002 7 4 no 0.116 0 0
1 76 PHE QB 81 no 100.0 100.0 1.378 1.378 0.000 7 0 no 0.045 0 0
1 78 VAL QG 111 no 100.0 100.0 1.618 1.618 0.000 5 0 no 0.053 0 0
1 79 LYS QD 33 no 100.0 100.0 2.199 2.200 0.001 11 4 no 0.074 0 0
1 79 LYS QG 32 no 100.0 99.8 2.014 2.017 0.003 11 4 no 0.104 0 0
1 80 VAL QG 95 no 100.0 94.4 0.706 0.748 0.042 6 0 no 0.195 0 0
1 81 CYS QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 82 GLY QA 130 no 100.0 99.1 1.175 1.186 0.011 4 0 no 0.163 0 0
1 83 GLU QB 80 no 100.0 99.7 1.421 1.425 0.004 7 0 no 0.119 0 0
1 84 ARG QB 25 no 100.0 99.5 2.267 2.278 0.011 11 0 no 0.195 0 0
1 85 LYS QB 142 no 100.0 99.6 0.988 0.991 0.004 3 0 no 0.190 0 0
1 87 VAL QG 161 no 5.0 93.1 0.001 0.001 0.000 2 0 no 0.036 0 0
1 88 LEU QB 16 no 100.0 99.7 1.622 1.627 0.005 13 4 no 0.156 0 0
1 88 LEU QD 35 no 100.0 99.2 1.029 1.037 0.008 11 5 no 0.167 0 0
1 89 PHE QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 90 ILE QG 79 no 100.0 99.7 0.297 0.298 0.001 7 0 no 0.067 0 0
1 91 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TRP QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QB 31 no 100.0 99.0 0.537 0.542 0.005 11 4 no 0.083 0 0
1 93 GLU QG 103 no 0.0 0.0 0.000 0.004 0.004 6 4 no 0.157 0 0
1 94 LYS QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QB 71 no 100.0 99.9 2.169 2.172 0.003 8 2 no 0.102 0 0
1 95 LYS QG 70 no 100.0 99.8 2.965 2.969 0.005 8 2 no 0.159 0 0
1 97 TYR QB 65 no 100.0 98.3 0.414 0.421 0.007 8 0 no 0.187 0 0
1 98 GLN QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 99 LEU QD 40 no 100.0 98.7 0.491 0.497 0.006 10 1 no 0.250 0 0
1 100 ASP QB 37 no 100.0 99.5 0.701 0.704 0.004 10 0 no 0.097 0 0
1 101 LEU QB 74 no 5.0 100.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 LEU QD 78 no 100.0 100.0 1.456 1.456 0.000 8 5 no 0.000 0 0
1 102 PHE QB 64 no 100.0 98.4 0.624 0.634 0.010 8 0 no 0.133 0 0
1 105 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 105 LEU QD 56 no 100.0 99.9 3.666 3.669 0.003 9 4 no 0.127 0 0
1 110 PRO QB 110 no 100.0 99.8 1.597 1.600 0.004 5 0 no 0.151 0 0
1 111 TYR QB 129 no 100.0 100.0 0.093 0.093 0.000 4 0 no 0.000 0 0
1 113 ILE QG 94 no 100.0 100.0 0.636 0.636 0.000 6 0 no 0.000 0 0
1 114 PHE QB 148 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.025 0 0
1 116 PHE QB 69 no 100.0 92.5 0.454 0.491 0.037 8 2 no 0.242 0 0
1 118 GLY QA 155 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.097 0 0
1 119 PRO QB 109 no 100.0 100.0 0.885 0.885 0.000 5 0 no 0.000 0 0
1 120 VAL QG 63 no 100.0 100.0 0.543 0.543 0.000 8 0 no 0.000 0 0
1 122 TYR QB 108 no 100.0 0.0 0.000 0.020 0.020 5 0 no 0.151 0 0
1 123 LEU QD 1 no 100.0 100.0 4.691 4.691 0.001 18 0 no 0.056 0 0
1 124 ILE QG 62 no 100.0 92.7 0.313 0.338 0.025 8 0 no 0.182 0 0
1 125 ARG QG 107 no 5.0 68.6 0.000 0.000 0.000 5 0 no 0.044 0 0
1 126 ILE QG 128 no 100.0 100.0 2.841 2.842 0.001 4 0 no 0.039 0 0
1 130 LEU QD 20 no 100.0 99.6 6.315 6.338 0.023 12 2 no 0.172 0 0
1 131 LYS QB 15 no 100.0 99.9 3.622 3.626 0.004 13 3 no 0.094 0 0
1 131 LYS QD 60 no 100.0 99.8 1.070 1.072 0.003 9 5 no 0.110 0 0
1 131 LYS QG 61 no 100.0 99.7 0.927 0.929 0.003 9 6 no 0.110 0 0
1 132 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LYS QG 46 no 45.0 99.3 0.152 0.154 0.001 9 0 no 0.129 0 0
1 134 ASN QB 136 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.057 0 0
1 134 ASN QD 135 no 100.0 100.0 2.065 2.065 0.001 4 2 no 0.056 0 0
1 136 LYS QB 127 no 30.0 96.8 0.133 0.138 0.004 4 0 no 0.146 0 0
1 136 LYS QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 LEU QB 59 no 100.0 99.9 1.765 1.767 0.002 9 5 no 0.071 0 0
1 137 LEU QD 8 no 100.0 100.0 9.862 9.863 0.001 15 10 no 0.128 0 0
1 138 ASN QB 54 no 100.0 99.9 4.216 4.220 0.004 9 2 no 0.096 0 0
1 138 ASN QD 147 no 100.0 99.9 2.951 2.954 0.003 3 1 no 0.094 0 0
1 140 TYR QB 99 no 100.0 100.0 1.141 1.141 0.000 6 1 no 0.004 0 0
1 141 GLY QA 22 no 100.0 99.9 3.275 3.278 0.003 12 5 no 0.089 0 0
1 142 LEU QB 102 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.137 0 0
1 142 LEU QD 36 no 100.0 99.8 4.308 4.316 0.008 11 8 no 0.137 0 0
1 143 PHE QB 141 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.015 0 0
1 144 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 GLN QB 120 no 100.0 0.0 0.000 0.001 0.001 5 2 no 0.102 0 0
1 146 GLN QE 53 no 100.0 99.8 3.643 3.650 0.008 9 2 no 0.151 0 0
1 148 LEU QB 9 no 100.0 96.8 1.193 1.233 0.039 14 4 no 0.182 0 0
1 148 LEU QD 7 no 100.0 99.3 4.909 4.943 0.033 15 9 no 0.182 0 0
1 149 VAL QG 49 no 100.0 99.9 6.081 6.085 0.003 9 1 no 0.102 0 0
1 150 PRO QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 151 LEU QD 68 no 100.0 99.9 4.023 4.029 0.006 8 1 no 0.121 0 0
1 152 LYS QB 52 no 100.0 98.7 1.221 1.237 0.016 9 2 no 0.498 0 0
1 152 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 153 ILE QG 93 no 100.0 99.9 1.782 1.784 0.002 6 0 no 0.084 0 0
1 156 GLU QB 100 no 100.0 99.9 0.786 0.786 0.001 6 2 no 0.077 0 0
1 156 GLU QG 149 no 40.0 99.8 0.258 0.258 0.000 3 2 no 0.071 0 0
1 157 LYS QB 117 no 75.0 100.0 0.060 0.060 0.000 5 1 no 0.000 0 0
1 158 GLU QB 28 no 100.0 98.9 1.770 1.791 0.020 11 1 no 0.275 0 0
1 159 LEU QD 27 no 100.0 99.9 3.863 3.867 0.004 11 1 no 0.120 0 0
1 160 ILE QG 24 no 100.0 99.9 5.433 5.436 0.003 11 0 no 0.073 0 0
1 161 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 162 GLU QB 23 no 100.0 98.7 0.671 0.680 0.009 11 0 no 0.187 0 0
1 163 LEU QB 21 no 100.0 99.9 0.961 0.962 0.001 12 3 no 0.024 0 0
1 163 LEU QD 19 no 100.0 100.0 6.714 6.716 0.002 13 9 no 0.068 0 0
1 164 GLY QA 116 no 100.0 99.5 2.192 2.203 0.011 5 1 no 0.172 0 0
1 165 PHE QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 167 TYR QB 140 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.017 0 0
1 171 LYS QB 119 no 100.0 98.6 0.669 0.679 0.010 5 2 no 0.135 0 0
1 171 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 172 LYS QB 17 no 100.0 99.9 4.898 4.904 0.005 13 5 no 0.118 0 0
1 172 LYS QD 6 no 100.0 99.5 2.308 2.320 0.012 15 7 no 0.132 0 0
1 172 LYS QG 45 no 100.0 100.0 2.039 2.040 0.000 10 6 no 0.026 0 0
1 174 LEU QB 123 no 20.0 96.2 0.015 0.016 0.001 5 4 no 0.098 0 0
1 174 LEU QD 122 no 100.0 100.0 3.381 3.382 0.001 5 4 no 0.097 0 0
stop_
save_
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