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 |
|
|
569808 |
2m1i   |
18864 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m1i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_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 1.536
_Stereo_assign_list.Total_e_high_states 158.617
_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 8 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 53 no 100.0 99.9 0.338 0.338 0.000 8 2 no 0.100 0 0
1 9 LYS QD 99 no 20.0 91.6 0.146 0.160 0.013 4 2 no 0.337 0 0
1 9 LYS QE 79 no 0.0 0.0 0.000 0.012 0.012 6 4 no 0.240 0 0
1 9 LYS QG 45 no 10.0 73.3 0.018 0.025 0.007 9 3 no 0.242 0 0
1 10 ILE QG 44 no 55.0 55.0 0.038 0.070 0.031 9 2 no 0.438 0 0
1 11 LYS QB 30 no 100.0 95.8 1.250 1.306 0.055 12 4 no 0.293 0 0
1 11 LYS QD 102 no 95.0 97.5 0.340 0.349 0.009 3 1 no 0.227 0 0
1 11 LYS QE 130 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.219 0 0
1 11 LYS QG 33 no 100.0 99.7 3.571 3.580 0.010 11 0 no 0.181 0 0
1 12 CYS QB 16 no 100.0 99.8 1.234 1.236 0.002 16 2 no 0.141 0 0
1 15 ILE QG 25 no 80.0 91.2 0.189 0.207 0.018 13 3 no 0.310 0 0
1 16 LEU QB 19 no 100.0 100.0 0.012 0.012 0.000 14 6 no 0.240 0 0
1 16 LEU QD 18 no 80.0 100.0 0.219 0.219 0.000 15 7 no 0.026 0 0
1 17 VAL QG 6 no 100.0 100.0 16.224 16.230 0.006 33 10 no 0.128 0 0
1 18 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 18 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0
1 18 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.099 0 0
1 19 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.019 0 0
1 19 LYS QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 19 LYS QE 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 LYS QG 101 no 30.0 95.9 0.055 0.058 0.002 3 1 no 0.105 0 0
1 21 GLY QA 56 no 100.0 100.0 0.022 0.022 0.000 8 3 no 0.174 0 0
1 22 GLU QB 17 no 100.0 100.0 0.023 0.023 0.000 16 7 no 0.174 0 0
1 22 GLU QG 63 no 80.0 54.8 0.131 0.239 0.108 7 1 no 0.877 0 3
1 24 LEU QB 77 no 100.0 100.0 0.303 0.303 0.000 6 3 no 0.000 0 0
1 24 LEU QD 11 no 90.0 99.0 2.767 2.794 0.027 20 13 no 0.418 0 0
1 26 VAL QG 9 no 100.0 99.8 7.594 7.606 0.012 29 8 no 0.186 0 0
1 27 GLN QB 41 no 40.0 82.6 0.112 0.136 0.024 10 7 no 0.418 0 0
1 27 GLN QE 26 no 100.0 99.5 1.410 1.418 0.008 13 8 no 0.166 0 0
1 27 GLN QG 36 no 30.0 70.7 0.107 0.152 0.045 10 4 no 0.399 0 0
1 28 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 28 GLU QG 94 no 95.0 90.5 0.006 0.006 0.001 4 1 no 0.197 0 0
1 29 ARG QB 72 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 29 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QG 71 no 10.0 100.0 0.019 0.019 0.000 6 0 no 0.000 0 0
1 30 LEU QB 15 no 75.0 97.9 0.294 0.301 0.006 17 10 no 0.186 0 0
1 30 LEU QD 8 no 100.0 99.9 8.092 8.099 0.008 32 14 no 0.184 0 0
1 31 LYS QB 50 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.038 0 0
1 31 LYS QD 40 no 80.0 92.2 0.843 0.914 0.071 10 7 no 0.447 0 0
1 31 LYS QG 93 no 80.0 99.3 0.648 0.653 0.004 4 1 no 0.179 0 0
1 33 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 52 no 100.0 100.0 0.004 0.004 0.000 8 2 no 0.180 0 0
1 34 GLU QG 24 no 80.0 89.5 0.142 0.159 0.017 13 2 no 0.265 0 0
1 35 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PHE QB 64 no 90.0 16.3 0.003 0.017 0.014 7 2 no 0.277 0 0
1 36 PHE QD 55 no 100.0 100.0 22.662 22.663 0.001 8 3 no 0.107 0 0
1 37 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 38 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 LEU QB 14 no 100.0 100.0 0.009 0.009 0.000 17 5 no 0.182 0 0
1 39 LEU QD 4 no 100.0 99.9 13.537 13.550 0.013 36 16 no 0.234 0 0
1 41 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 41 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 42 GLU QB 29 no 25.0 50.3 0.061 0.122 0.061 12 3 no 0.269 0 0
1 43 LEU QB 75 no 100.0 95.4 0.000 0.000 0.000 6 2 no 0.034 0 0
1 43 LEU QD 31 no 100.0 95.4 2.554 2.677 0.124 12 5 no 0.488 0 0
1 44 SER QB 10 no 100.0 90.3 1.079 1.195 0.116 22 7 no 0.488 0 0
1 45 ILE QG 58 no 60.0 92.0 0.001 0.001 0.000 8 4 no 0.026 0 0
1 46 ASP QB 47 no 15.0 100.0 0.023 0.023 0.000 9 4 no 0.000 0 0
1 51 LYS QB 90 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.127 0 0
1 51 LYS QE 118 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.366 0 0
1 51 LYS QG 89 no 10.0 98.4 0.038 0.039 0.001 4 0 no 0.111 0 0
1 52 ARG QB 61 no 100.0 100.0 0.019 0.019 0.000 7 0 no 0.220 0 0
1 52 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 52 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 43 no 10.0 41.8 0.054 0.130 0.076 9 2 no 0.452 0 0
1 54 GLY QA 81 no 100.0 100.0 0.001 0.001 0.000 5 1 no 0.102 0 0
1 56 LEU QB 34 no 100.0 100.0 0.011 0.011 0.000 11 4 no 0.263 0 0
1 56 LEU QD 5 no 100.0 99.8 7.327 7.342 0.016 33 8 no 0.172 0 0
1 57 GLY QA 67 no 50.0 93.2 0.005 0.005 0.000 7 3 no 0.079 0 0
1 58 TYR QB 23 no 20.0 73.8 0.137 0.185 0.049 14 7 no 0.366 0 0
1 59 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 59 PHE QD 132 no 80.0 96.8 0.533 0.550 0.017 2 1 no 0.352 0 0
1 59 PHE QE 92 no 80.0 99.8 0.200 0.201 0.000 4 1 no 0.050 0 0
1 60 GLY QA 32 no 85.0 3.7 0.001 0.027 0.026 12 6 no 0.243 0 0
1 61 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 61 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 GLY QA 116 no 100.0 0.0 0.000 0.034 0.034 2 0 no 0.254 0 0
1 63 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QE 114 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 64 MET QB 54 no 100.0 100.0 0.009 0.009 0.000 8 3 no 0.162 0 0
1 65 VAL QG 3 no 100.0 99.9 20.328 20.355 0.027 38 19 no 0.248 0 0
1 66 LYS QB 97 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.121 0 0
1 66 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 PRO QB 76 no 100.0 80.1 0.001 0.001 0.000 6 3 no 0.121 0 0
1 67 PRO QD 39 no 85.0 42.7 0.001 0.003 0.002 10 7 no 0.121 0 0
1 67 PRO QG 38 no 65.0 94.3 0.226 0.240 0.014 10 6 no 0.186 0 0
1 68 PHE QB 59 no 10.0 79.1 0.023 0.029 0.006 8 5 no 0.144 0 0
1 69 GLU QB 80 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.128 0 0
1 69 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.085 0 0
1 70 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PHE QB 48 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.087 0 0
1 73 PHE QD 137 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.234 0 0
1 73 PHE QE 136 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.241 0 0
1 74 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 22 no 5.0 14.9 0.005 0.033 0.028 14 7 no 0.299 0 0
1 75 LEU QD 7 no 100.0 98.8 2.494 2.526 0.031 32 14 no 0.258 0 0
1 76 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLN QG 42 no 70.0 60.9 0.021 0.035 0.014 9 0 no 0.260 0 0
1 77 VAL QG 21 no 95.0 99.8 6.029 6.040 0.012 14 7 no 0.279 0 0
1 78 GLY QA 37 no 65.0 24.1 0.023 0.096 0.073 10 5 no 0.381 0 0
1 79 GLU QB 20 no 35.0 83.3 0.309 0.371 0.062 14 7 no 0.381 0 0
1 79 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.044 0 0
1 80 VAL QG 2 no 100.0 99.5 7.303 7.342 0.039 40 19 no 0.259 0 0
1 81 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 82 GLU QB 84 no 40.0 83.8 0.001 0.002 0.000 5 3 no 0.062 0 0
1 82 GLU QG 66 no 65.0 95.5 0.717 0.751 0.034 7 3 no 0.284 0 0
1 83 PRO QB 100 no 0.0 0.0 0.000 0.000 0.000 3 0 no 0.017 0 0
1 83 PRO QD 27 no 70.0 87.4 0.219 0.251 0.032 13 10 no 0.284 0 0
1 83 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.051 0 0
1 84 VAL QG 1 no 100.0 99.9 11.879 11.889 0.009 41 11 no 0.191 0 0
1 85 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 85 LYS QD 69 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.151 0 0
1 85 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 SER QB 60 no 100.0 0.0 0.000 0.010 0.010 8 6 no 0.186 0 0
1 87 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLU QG 73 no 65.0 94.1 0.161 0.171 0.010 6 1 no 0.248 0 0
1 88 PHE QB 35 no 100.0 100.0 0.029 0.029 0.000 10 3 no 0.279 0 0
1 89 GLY QA 49 no 100.0 97.5 0.004 0.004 0.000 8 1 no 0.140 0 0
1 90 TYR QB 28 no 95.0 15.6 0.003 0.020 0.017 12 3 no 0.217 0 0
1 91 HIS QB 13 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.060 0 0
1 92 VAL QG 46 no 100.0 100.0 7.404 7.405 0.001 9 4 no 0.110 0 0
1 93 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 94 LYS QB 57 no 100.0 100.0 0.002 0.002 0.000 8 4 no 0.169 0 0
1 94 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 94 LYS QE 96 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.047 0 0
1 95 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 96 LEU QD 12 no 100.0 99.7 5.051 5.063 0.013 18 8 no 0.172 0 0
1 97 GLY QA 68 no 95.0 92.6 0.415 0.448 0.033 7 5 no 0.294 0 0
stop_
save_
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