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 |
|
|
612286 |
2n8l   |
25854 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 8.5
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 20.9
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 29.337
_Stereo_assign_list.Total_e_high_states 127.549
_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 22 GLN QB 137 no 66.7 100.0 0.061 0.061 0.000 2 2 no 0.000 0 0
1 22 GLN QE 111 no 66.7 100.0 0.035 0.035 0.000 4 4 no 0.000 0 0
1 22 GLN QG 11 no 66.7 89.6 0.081 0.090 0.009 14 6 no 0.159 0 0
1 25 VAL QG 38 no 58.3 10.6 0.364 3.422 3.059 10 1 yes 3.562 5 6
1 26 HIS QB 93 no 58.3 100.0 0.014 0.014 0.000 5 0 no 0.000 0 0
1 27 VAL QG 9 no 100.0 94.5 0.073 0.077 0.004 14 1 no 0.084 0 0
1 28 PHE QB 16 no 100.0 99.4 2.869 2.885 0.016 13 2 no 0.166 0 0
1 29 ILE QG 30 no 100.0 99.8 1.996 2.000 0.004 11 1 no 0.109 0 0
1 30 PRO QB 37 no 91.7 93.7 1.462 1.560 0.098 10 1 yes 1.034 1 1
1 30 PRO QD 20 no 91.7 98.1 0.305 0.311 0.006 12 2 no 0.244 0 0
1 32 GLN QB 50 no 66.7 94.0 0.162 0.173 0.010 9 4 no 0.256 0 0
1 32 GLN QE 122 no 41.7 100.0 0.043 0.043 0.000 3 3 no 0.000 0 0
1 32 GLN QG 52 yes 91.7 73.9 0.381 0.515 0.135 9 5 yes 1.019 1 2
1 34 VAL QG 70 no 100.0 100.0 0.231 0.231 0.000 7 0 no 0.000 0 0
1 35 GLY QA 108 no 75.0 63.3 0.010 0.015 0.006 4 1 no 0.181 0 0
1 37 ILE QG 42 no 100.0 99.1 3.420 3.451 0.031 9 0 no 0.207 0 0
1 38 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 150 no 100.0 100.0 0.032 0.032 0.000 1 0 no 0.624 0 1
1 40 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 LYS QE 149 no 41.7 19.8 0.117 0.593 0.475 1 0 yes 1.582 3 5
1 41 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 104 no 100.0 68.3 0.836 1.224 0.388 4 0 yes 0.915 0 9
1 44 HIS QB 83 no 8.3 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 45 ILE QG 132 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.448 0 0
1 47 GLN QB 119 no 100.0 100.0 0.588 0.588 0.000 3 0 no 0.000 0 0
1 47 GLN QG 103 no 100.0 100.0 0.025 0.025 0.000 4 0 no 0.392 0 0
1 48 LEU QB 36 no 100.0 99.5 2.325 2.335 0.011 10 1 no 0.149 0 0
1 48 LEU QD 29 no 66.7 38.2 1.206 3.155 1.948 11 1 yes 1.989 7 14
1 50 ARG QG 58 no 100.0 98.6 0.109 0.110 0.001 8 0 no 0.107 0 0
1 51 PHE QB 41 no 8.3 100.0 0.001 0.001 0.000 9 0 no 0.000 0 0
1 53 SER QB 131 no 50.0 87.6 0.028 0.031 0.004 2 0 no 0.216 0 0
1 56 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 82 no 66.7 33.6 0.024 0.072 0.048 6 0 no 0.573 0 1
1 58 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 PRO QD 129 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 64 PRO QB 98 no 91.7 82.5 0.180 0.218 0.038 5 1 no 0.677 0 1
1 64 PRO QD 47 no 100.0 92.7 0.488 0.526 0.038 9 2 no 0.677 0 1
1 64 PRO QG 74 no 91.7 97.7 0.256 0.262 0.006 7 1 no 0.270 0 0
1 67 LYS QB 128 no 33.3 50.7 0.027 0.054 0.027 2 0 no 0.427 0 0
1 67 LYS QG 118 yes 75.0 79.2 0.190 0.239 0.050 3 0 no 0.706 0 1
1 68 VAL QG 8 no 100.0 99.9 9.165 9.178 0.013 15 4 no 0.166 0 0
1 69 ARG QB 86 no 58.3 99.8 0.321 0.321 0.001 6 1 no 0.083 0 0
1 69 ARG QH1 148 yes 100.0 99.9 2.916 2.917 0.002 1 0 no 0.067 0 0
1 69 ARG QH2 147 yes 100.0 99.9 2.035 2.037 0.002 1 0 no 0.067 0 0
1 70 MET QB 73 no 91.7 53.0 0.306 0.576 0.271 7 1 yes 1.674 1 2
1 70 MET QG 97 no 100.0 92.6 0.007 0.008 0.001 5 1 no 0.304 0 0
1 71 VAL QG 91 no 75.0 17.9 0.011 0.061 0.050 5 0 no 0.299 0 0
1 72 VAL QG 81 no 83.3 65.2 0.632 0.969 0.338 6 0 yes 1.496 2 2
1 75 GLY QA 120 no 50.0 44.7 0.020 0.045 0.025 3 1 no 0.315 0 0
1 76 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 PRO QG 107 no 100.0 98.3 1.343 1.366 0.023 4 1 no 0.524 0 1
1 77 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 PRO QD 87 no 91.7 93.6 0.700 0.747 0.048 6 4 no 0.524 0 1
1 78 GLU QB 24 yes 75.0 64.5 0.146 0.227 0.080 11 0 no 0.528 0 3
1 80 GLN QE 23 no 50.0 44.6 0.112 0.250 0.139 11 0 yes 1.437 1 2
1 81 PHE QB 34 no 50.0 100.0 0.013 0.013 0.000 10 0 no 0.000 0 0
1 82 LYS QB 57 no 16.7 95.5 0.022 0.023 0.001 8 0 no 0.105 0 0
1 82 LYS QD 85 no 58.3 5.3 0.010 0.182 0.172 6 1 no 0.831 0 3
1 82 LYS QG 84 no 58.3 63.2 0.318 0.504 0.185 6 1 yes 1.279 1 2
1 84 GLN QE 127 no 50.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 84 GLN QG 146 no 66.7 82.0 0.649 0.791 0.143 1 0 yes 1.374 6 6
1 85 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 86 ARG QG 90 yes 83.3 77.3 0.124 0.160 0.036 5 0 no 0.344 0 0
1 87 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 88 TYR QB 35 yes 100.0 99.1 1.079 1.089 0.010 10 1 no 0.152 0 0
1 91 LEU QB 80 no 100.0 99.9 0.811 0.812 0.001 6 0 no 0.089 0 0
1 91 LEU QD 15 yes 100.0 60.4 0.646 1.070 0.423 13 2 yes 0.713 0 9
1 92 LYS QB 79 no 100.0 100.0 0.058 0.058 0.000 6 0 no 0.000 0 0
1 93 GLU QB 114 no 100.0 95.3 0.030 0.032 0.001 3 0 no 0.097 0 0
1 94 GLU QB 69 no 91.7 99.6 0.586 0.588 0.002 7 0 no 0.146 0 0
1 95 ASN QB 49 no 66.7 99.3 0.173 0.174 0.001 9 4 no 0.077 0 0
1 95 ASN QD 100 no 100.0 99.5 0.269 0.271 0.001 5 4 no 0.077 0 0
1 97 PHE QB 56 no 100.0 99.9 0.031 0.031 0.000 8 0 no 0.291 0 0
1 98 GLY QA 106 no 33.3 100.0 0.074 0.074 0.000 4 1 no 0.003 0 0
1 99 PRO QB 102 no 100.0 100.0 0.122 0.122 0.000 4 0 no 0.000 0 0
1 100 LYS QB 101 no 50.0 22.5 0.015 0.065 0.050 4 0 no 0.343 0 0
1 101 GLU QB 28 no 83.3 86.1 0.842 0.978 0.136 11 1 no 0.820 0 2
1 102 GLU QB 60 no 75.0 29.5 0.159 0.538 0.379 8 1 yes 1.103 2 3
1 103 VAL QG 2 no 91.7 85.7 8.333 9.729 1.396 18 1 yes 2.279 4 10
1 104 LYS QB 5 no 100.0 98.8 3.857 3.905 0.048 17 6 no 0.295 0 0
1 104 LYS QG 12 yes 100.0 79.2 1.445 1.824 0.379 14 7 yes 1.328 3 3
1 105 LEU QB 21 yes 100.0 99.9 1.036 1.036 0.001 12 4 no 0.088 0 0
1 105 LEU QD 3 no 58.3 42.4 0.641 1.512 0.871 18 6 yes 1.589 5 7
1 106 GLU QB 89 no 50.0 71.5 0.715 1.000 0.285 5 0 yes 1.054 1 3
1 108 HIS QB 68 no 25.0 96.3 0.001 0.001 0.000 7 0 no 0.025 0 0
1 109 ILE QG 33 no 100.0 100.0 0.162 0.162 0.000 10 0 no 0.000 0 0
1 110 ARG QB 19 no 75.0 97.6 0.064 0.066 0.002 13 7 no 0.101 0 0
1 110 ARG QD 13 no 75.0 40.2 0.250 0.621 0.371 14 8 no 0.930 0 3
1 110 ARG QG 39 no 75.0 90.6 0.027 0.030 0.003 10 6 no 0.184 0 0
1 111 VAL QG 7 no 66.7 62.1 2.409 3.877 1.468 15 4 yes 1.377 4 8
1 112 PRO QB 59 no 75.0 100.0 0.001 0.001 0.000 8 1 no 0.000 0 0
1 112 PRO QD 31 no 91.7 96.4 0.453 0.470 0.017 11 5 no 0.029 0 0
1 112 PRO QG 153 no 25.0 100.0 0.058 0.058 0.000 1 1 no 0.000 0 0
1 119 VAL QG 63 no 100.0 93.7 5.788 6.176 0.388 8 3 yes 1.077 3 5
1 121 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 127 VAL QG 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 128 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 GLU QB 125 no 8.3 86.3 0.002 0.002 0.000 2 0 no 0.059 0 0
1 130 LEU QB 4 no 100.0 90.2 0.639 0.709 0.069 17 6 no 0.909 0 1
1 130 LEU QD 10 no 66.7 57.2 3.496 6.111 2.615 14 5 yes 2.205 8 12
1 131 GLN QE 143 no 16.7 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 131 GLN QG 27 no 100.0 99.8 0.680 0.681 0.001 11 1 no 0.066 0 0
1 133 LEU QB 26 no 58.3 100.0 0.065 0.065 0.000 11 1 no 0.003 0 0
1 133 LEU QD 96 no 58.3 48.2 0.128 0.265 0.137 5 1 yes 1.400 1 3
1 137 GLU QB 55 no 33.3 85.4 0.162 0.190 0.028 8 0 no 0.918 0 3
1 138 VAL QG 18 no 91.7 59.3 3.630 6.126 2.496 13 5 yes 1.910 7 9
1 139 VAL QG 76 no 91.7 97.2 2.922 3.007 0.085 7 4 no 0.665 0 1
1 140 VAL QG 95 no 50.0 51.0 0.411 0.806 0.395 5 1 yes 1.043 1 5
1 141 PRO QB 72 no 50.0 75.5 0.121 0.160 0.039 7 1 no 0.048 0 0
1 143 ASP QB 113 no 8.3 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 146 PRO QD 78 no 41.7 88.8 0.053 0.060 0.007 6 0 no 0.279 0 0
1 147 ASP QB 67 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.032 0 0
1 148 GLU QG 44 no 100.0 94.7 2.780 2.934 0.155 9 1 yes 1.278 1 1
1 149 ASN QB 51 no 75.0 78.5 0.608 0.773 0.166 9 5 yes 1.097 1 1
1 149 ASN QD 99 no 25.0 100.0 0.001 0.001 0.000 5 4 no 0.000 0 0
1 150 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 150 GLU QG 152 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 151 GLN QB 61 no 83.3 29.9 0.140 0.470 0.330 8 2 yes 1.676 1 2
1 151 GLN QG 62 yes 91.7 57.8 0.216 0.374 0.158 8 3 no 0.930 0 2
1 152 VAL QG 32 no 100.0 100.0 4.492 4.493 0.000 10 0 no 0.042 0 0
1 153 ILE QG 66 no 91.7 91.2 0.034 0.037 0.003 7 0 no 0.197 0 0
1 154 VAL QG 25 no 50.0 20.9 0.633 3.024 2.391 11 1 yes 1.822 11 12
1 155 LYS QB 75 no 91.7 100.0 0.832 0.832 0.000 7 2 no 0.000 0 0
1 155 LYS QD 40 no 66.7 87.6 0.059 0.068 0.008 10 10 no 0.665 0 1
1 155 LYS QE 14 no 83.3 73.7 0.497 0.674 0.177 14 11 yes 1.016 1 2
1 155 LYS QG 22 no 50.0 98.4 0.041 0.042 0.001 12 7 no 0.056 0 0
1 157 ILE QG 54 no 83.3 100.0 0.159 0.159 0.000 8 0 no 0.002 0 0
1 158 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 HIS QB 53 no 16.7 51.7 0.006 0.011 0.005 8 0 no 0.246 0 0
1 160 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 164 GLN QB 65 no 41.7 95.8 0.006 0.006 0.000 7 0 no 0.045 0 0
1 165 MET QG 77 no 33.3 51.1 0.002 0.003 0.002 6 0 no 0.103 0 0
1 167 GLN QB 46 no 33.3 100.0 0.024 0.024 0.000 9 2 no 0.000 0 0
1 167 GLN QG 45 no 25.0 15.7 0.022 0.138 0.116 9 2 no 0.642 0 3
1 169 LYS QG 105 no 91.7 82.8 1.638 1.977 0.339 4 1 no 0.572 0 1
1 171 ARG QD 151 no 33.3 98.8 0.464 0.470 0.006 1 1 no 0.000 0 0
1 171 ARG QG 71 no 91.7 16.2 0.567 3.496 2.928 7 1 yes 1.240 1 2
1 172 ASP QB 43 no 33.3 26.3 0.140 0.530 0.391 9 1 yes 1.330 2 4
1 173 ILE QG 64 no 66.7 76.4 0.267 0.349 0.083 7 0 no 0.540 0 2
1 174 LEU QB 17 no 91.7 84.6 1.666 1.969 0.303 13 4 yes 1.648 1 2
1 174 LEU QD 1 no 58.3 9.3 0.175 1.873 1.699 20 9 yes 1.869 6 12
1 176 GLN QE 121 no 16.7 100.0 0.011 0.011 0.000 3 3 no 0.000 0 0
1 176 GLN QG 48 no 91.7 82.2 0.115 0.140 0.025 9 3 no 0.544 0 1
1 177 VAL QG 6 yes 100.0 99.9 1.178 1.179 0.001 15 1 no 0.060 0 0
2 1 G Q5' 142 no 16.7 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
2 2 C Q5' 141 no 100.0 100.0 0.046 0.046 0.000 1 0 no 0.000 0 0
2 3 A Q5' 112 no 100.0 98.5 0.075 0.076 0.001 3 0 no 0.091 0 0
2 5 A Q5' 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 A Q6 140 yes 100.0 100.0 2.044 2.044 0.000 1 0 no 0.000 0 0
2 6 C Q5' 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 C Q5' 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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