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 |
|
|
412052 |
2b3a   |
6894 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2b3a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 10
_Stereo_assign_list.Total_e_low_states 5.547
_Stereo_assign_list.Total_e_high_states 196.321
_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 ASP QB 56 no 50.0 91.5 0.050 0.054 0.005 9 0 no 0.094 0 0
1 2 CYS QB 40 no 100.0 97.9 0.403 0.411 0.008 11 2 no 0.118 0 0
1 3 CYS QB 107 no 80.0 98.0 0.407 0.415 0.008 5 0 no 0.156 0 0
1 4 ILE QG 132 no 60.0 10.1 0.016 0.160 0.144 3 0 no 0.282 0 0
1 5 ILE QG 24 no 100.0 53.3 0.262 0.491 0.229 14 1 no 0.320 0 0
1 6 ARG QB 36 no 100.0 98.0 1.264 1.290 0.026 12 4 no 0.204 0 0
1 6 ARG QD 99 no 100.0 99.7 1.611 1.616 0.005 7 7 no 0.102 0 0
1 6 ARG QG 48 no 100.0 94.5 0.183 0.194 0.011 10 3 no 0.147 0 0
1 7 VAL QG 6 no 100.0 94.6 4.932 5.215 0.282 19 6 no 0.343 0 0
1 8 SER QB 14 no 100.0 98.5 3.340 3.393 0.052 17 5 no 0.216 0 0
1 9 LEU QB 88 no 100.0 97.4 1.398 1.436 0.038 7 2 no 0.216 0 0
1 9 LEU QD 22 no 100.0 97.2 7.372 7.584 0.213 15 7 no 0.304 0 0
1 10 ASP QB 52 no 100.0 99.5 1.867 1.876 0.009 10 5 no 0.153 0 0
1 11 VAL QG 61 no 100.0 92.6 1.401 1.512 0.112 9 4 no 0.288 0 0
1 12 ASP QB 113 no 40.0 86.7 0.026 0.030 0.004 5 2 no 0.111 0 0
1 13 ASN QB 116 no 100.0 99.8 0.920 0.922 0.001 5 4 no 0.074 0 0
1 13 ASN QD 129 no 100.0 99.9 1.114 1.115 0.001 4 4 no 0.074 0 0
1 14 GLY QA 131 no 90.0 97.8 0.164 0.168 0.004 3 0 no 0.163 0 0
1 15 ASN QB 105 no 80.0 97.8 0.069 0.070 0.002 6 4 no 0.095 0 0
1 15 ASN QD 128 no 80.0 99.6 0.341 0.343 0.002 4 4 no 0.095 0 0
1 16 MET QB 98 no 100.0 97.7 0.553 0.566 0.013 7 5 no 0.131 0 0
1 16 MET QG 93 no 100.0 99.6 1.133 1.137 0.004 7 4 no 0.102 0 0
1 17 TYR QB 120 no 100.0 99.5 1.240 1.246 0.006 4 2 no 0.113 0 0
1 18 LYS QB 101 no 100.0 100.0 0.485 0.485 0.000 6 2 no 0.042 0 0
1 18 LYS QD 115 no 100.0 100.0 1.258 1.258 0.000 5 4 no 0.006 0 0
1 18 LYS QE 63 no 100.0 99.7 2.465 2.472 0.007 9 6 no 0.082 0 0
1 18 LYS QG 112 no 100.0 99.3 2.218 2.234 0.016 5 2 no 0.125 0 0
1 19 SER QB 130 no 90.0 97.3 0.175 0.179 0.005 3 0 no 0.123 0 0
1 20 ILE QG 69 no 100.0 58.1 0.201 0.345 0.145 8 1 no 0.310 0 0
1 21 LEU QB 90 no 100.0 92.5 0.426 0.461 0.035 7 3 no 0.179 0 0
1 21 LEU QD 79 no 100.0 91.7 1.390 1.516 0.126 8 5 no 0.275 0 0
1 22 VAL QG 7 no 100.0 93.3 2.909 3.117 0.208 18 1 no 0.302 0 0
1 24 SER QB 100 no 70.0 47.8 0.042 0.088 0.046 6 0 no 0.212 0 0
1 25 GLN QB 87 no 100.0 99.2 0.392 0.395 0.003 7 2 no 0.106 0 0
1 25 GLN QE 118 no 80.0 99.8 0.578 0.579 0.001 5 5 no 0.068 0 0
1 25 GLN QG 39 no 90.0 99.0 0.346 0.350 0.004 12 6 no 0.121 0 0
1 26 ASP QB 25 no 100.0 99.2 1.934 1.949 0.016 14 4 no 0.121 0 0
1 27 LYS QB 41 no 100.0 99.6 2.062 2.071 0.009 11 3 no 0.118 0 0
1 27 LYS QD 127 no 90.0 97.1 0.016 0.016 0.000 4 4 no 0.050 0 0
1 27 LYS QE 85 no 80.0 96.7 0.222 0.229 0.008 8 8 no 0.128 0 0
1 27 LYS QG 53 no 100.0 96.0 0.445 0.463 0.018 10 7 no 0.167 0 0
1 29 PRO QB 102 no 100.0 100.0 0.476 0.476 0.000 6 3 no 0.000 0 0
1 29 PRO QD 37 no 100.0 83.3 0.067 0.081 0.013 12 5 no 0.151 0 0
1 29 PRO QG 78 no 100.0 100.0 0.847 0.847 0.000 8 4 no 0.000 0 0
1 31 VAL QG 13 no 100.0 96.3 5.389 5.599 0.210 17 3 no 0.285 0 0
1 32 ILE QG 57 no 100.0 95.5 2.985 3.125 0.140 9 1 no 0.292 0 0
1 33 ARG QB 42 no 100.0 96.7 1.556 1.609 0.054 11 5 no 0.222 0 0
1 33 ARG QD 32 no 100.0 85.5 0.552 0.645 0.093 13 10 no 0.245 0 0
1 33 ARG QG 11 no 100.0 93.8 0.523 0.558 0.035 18 12 no 0.213 0 0
1 34 LYS QB 68 no 100.0 99.8 1.853 1.858 0.005 8 1 no 0.104 0 0
1 34 LYS QD 97 no 100.0 97.7 1.962 2.009 0.047 7 5 no 0.207 0 0
1 34 LYS QE 83 no 100.0 98.4 2.658 2.701 0.043 8 6 no 0.207 0 0
1 34 LYS QG 140 no 100.0 99.9 2.575 2.578 0.003 2 2 no 0.124 0 0
1 36 MET QB 77 no 100.0 99.1 3.834 3.870 0.037 8 4 no 0.217 0 0
1 36 MET QG 70 no 100.0 97.4 0.514 0.528 0.014 8 2 no 0.137 0 0
1 37 ASP QB 47 no 100.0 99.3 2.533 2.552 0.019 10 3 no 0.128 0 0
1 38 LYS QB 55 no 100.0 99.1 1.913 1.931 0.018 9 0 no 0.149 0 0
1 38 LYS QD 125 no 100.0 97.2 0.183 0.188 0.005 4 3 no 0.086 0 0
1 38 LYS QE 84 no 100.0 99.6 2.707 2.718 0.011 8 7 no 0.128 0 0
1 38 LYS QG 104 no 100.0 99.5 0.963 0.968 0.005 6 4 no 0.084 0 0
1 39 HIS QB 10 no 100.0 99.6 3.516 3.531 0.016 18 8 no 0.199 0 0
1 40 ASN QB 96 no 100.0 98.6 0.402 0.407 0.006 7 5 no 0.235 0 0
1 40 ASN QD 124 no 100.0 100.0 0.875 0.876 0.000 4 3 no 0.016 0 0
1 41 LEU QB 33 no 100.0 98.2 0.548 0.557 0.010 13 11 no 0.199 0 0
1 41 LEU QD 30 no 100.0 95.0 1.588 1.672 0.084 13 7 no 0.297 0 0
1 42 GLU QB 92 no 100.0 100.0 0.590 0.590 0.000 7 4 no 0.000 0 0
1 42 GLU QG 76 no 80.0 97.6 0.075 0.077 0.002 8 4 no 0.081 0 0
1 43 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 GLU QG 117 no 60.0 99.7 2.089 2.094 0.005 5 5 no 0.140 0 0
1 44 GLU QB 31 no 100.0 99.0 1.063 1.073 0.010 13 8 no 0.140 0 0
1 44 GLU QG 44 no 100.0 98.7 0.813 0.823 0.010 11 6 no 0.210 0 0
1 45 GLU QB 75 no 100.0 99.5 2.178 2.188 0.010 8 4 no 0.161 0 0
1 45 GLU QG 103 no 90.0 99.9 3.400 3.405 0.004 6 4 no 0.089 0 0
1 46 PRO QB 38 no 100.0 99.7 3.279 3.287 0.008 12 6 no 0.132 0 0
1 46 PRO QD 66 no 100.0 99.7 0.474 0.476 0.002 9 7 no 0.106 0 0
1 46 PRO QG 82 no 30.0 97.3 0.088 0.091 0.002 8 6 no 0.080 0 0
1 48 ASP QB 110 no 100.0 99.4 1.936 1.947 0.011 5 1 no 0.154 0 0
1 49 TYR QB 28 no 100.0 99.0 1.487 1.502 0.015 13 5 no 0.162 0 0
1 50 GLU QB 137 no 70.0 88.4 0.173 0.196 0.023 2 1 no 0.261 0 0
1 50 GLU QG 62 no 100.0 97.9 2.865 2.927 0.061 9 6 no 0.261 0 0
1 51 LEU QB 59 no 100.0 94.8 1.964 2.072 0.108 9 3 no 0.228 0 0
1 51 LEU QD 1 no 100.0 97.2 6.460 6.648 0.189 30 11 no 0.292 0 0
1 52 LEU QB 74 no 100.0 97.2 0.325 0.335 0.009 8 4 no 0.095 0 0
1 52 LEU QD 15 no 100.0 88.1 0.939 1.066 0.127 16 9 no 0.328 0 0
1 53 GLN QB 91 no 100.0 99.2 2.173 2.189 0.016 7 4 no 0.146 0 0
1 53 GLN QE 12 no 100.0 98.5 4.466 4.533 0.067 18 14 no 0.186 0 0
1 53 GLN QG 21 no 100.0 95.7 0.503 0.526 0.023 15 6 no 0.153 0 0
1 54 ILE QG 46 no 100.0 97.3 3.421 3.515 0.094 10 2 no 0.290 0 0
1 55 LEU QB 89 no 100.0 95.8 1.874 1.957 0.083 7 3 no 0.267 0 0
1 55 LEU QD 4 no 100.0 75.5 0.989 1.310 0.321 25 17 no 0.302 0 0
1 56 SER QB 136 no 90.0 98.7 0.294 0.298 0.004 2 0 no 0.117 0 0
1 58 ASP QB 133 no 90.0 99.6 0.329 0.330 0.001 3 1 no 0.096 0 0
1 59 ARG QB 95 no 100.0 99.8 1.692 1.694 0.003 7 5 no 0.084 0 0
1 59 ARG QD 81 no 100.0 99.9 1.320 1.322 0.002 8 6 no 0.084 0 0
1 59 ARG QG 123 no 100.0 99.4 0.569 0.572 0.003 4 3 no 0.101 0 0
1 60 LYS QB 119 no 100.0 99.9 0.573 0.573 0.000 4 1 no 0.054 0 0
1 60 LYS QD 139 no 60.0 1.5 0.000 0.008 0.008 2 2 no 0.125 0 0
1 60 LYS QE 65 no 100.0 97.8 0.705 0.721 0.016 9 7 no 0.125 0 0
1 60 LYS QG 20 no 90.0 95.5 0.179 0.187 0.008 15 6 no 0.107 0 0
1 61 LEU QB 109 no 100.0 99.2 2.119 2.135 0.016 5 1 no 0.163 0 0
1 61 LEU QD 94 no 100.0 99.4 1.727 1.737 0.010 7 5 no 0.139 0 0
1 62 LYS QB 122 no 100.0 99.6 0.246 0.247 0.001 4 3 no 0.054 0 0
1 62 LYS QD 135 no 100.0 99.7 0.699 0.701 0.002 3 2 no 0.085 0 0
1 62 LYS QE 126 no 100.0 98.3 0.619 0.630 0.011 4 4 no 0.150 0 0
1 62 LYS QG 51 no 100.0 98.9 2.396 2.422 0.026 10 5 no 0.184 0 0
1 63 ILE QG 18 no 100.0 97.5 5.429 5.570 0.141 15 3 no 0.261 0 0
1 64 PRO QB 29 no 100.0 98.8 0.455 0.461 0.006 13 6 no 0.102 0 0
1 64 PRO QD 45 no 100.0 100.0 2.019 2.020 0.001 11 7 no 0.029 0 0
1 64 PRO QG 50 no 100.0 99.6 0.444 0.446 0.002 10 5 no 0.060 0 0
1 65 GLU QB 108 no 100.0 80.6 0.117 0.145 0.028 5 1 no 0.182 0 0
1 65 GLU QG 138 no 90.0 96.5 0.126 0.131 0.005 2 2 no 0.107 0 0
1 66 ASN QB 73 no 80.0 92.6 0.034 0.037 0.003 8 4 no 0.107 0 0
1 66 ASN QD 114 no 100.0 99.9 2.086 2.088 0.002 5 4 no 0.149 0 0
1 68 ASN QB 49 no 100.0 94.1 0.006 0.006 0.000 10 4 no 0.096 0 0
1 68 ASN QD 27 no 100.0 100.0 2.983 2.984 0.001 14 9 no 0.080 0 0
1 69 VAL QG 5 no 100.0 90.0 2.135 2.374 0.238 24 5 no 0.330 0 0
1 70 PHE QB 58 no 100.0 75.7 0.249 0.329 0.080 9 2 no 0.268 0 0
1 71 TYR QB 54 no 100.0 95.4 2.419 2.536 0.118 9 0 no 0.269 0 0
1 73 MET QB 9 no 100.0 98.3 1.712 1.742 0.030 18 7 no 0.186 0 0
1 73 MET QG 8 no 80.0 96.6 0.149 0.155 0.005 18 7 no 0.085 0 0
1 74 ASN QB 23 no 100.0 93.5 0.666 0.712 0.046 15 11 no 0.232 0 0
1 74 ASN QD 16 no 100.0 96.5 1.111 1.152 0.040 16 13 no 0.232 0 0
1 75 SER QB 141 no 50.0 93.2 0.027 0.029 0.002 1 0 no 0.095 0 0
1 78 ASN QB 111 no 20.0 95.9 0.035 0.036 0.001 5 2 no 0.119 0 0
1 78 ASN QD 134 no 100.0 98.3 0.570 0.580 0.010 3 2 no 0.230 0 0
1 79 TYR QB 35 no 100.0 95.9 3.115 3.247 0.132 12 1 no 0.330 0 0
1 80 ASP QB 34 no 100.0 98.7 0.899 0.911 0.012 12 0 no 0.133 0 0
1 81 PHE QB 3 no 100.0 99.8 4.428 4.437 0.009 26 10 no 0.103 0 0
1 82 VAL QG 19 no 100.0 94.2 2.276 2.415 0.139 15 5 no 0.304 0 0
1 83 LEU QB 60 no 100.0 95.2 1.498 1.574 0.076 9 4 no 0.305 0 0
1 83 LEU QD 2 no 100.0 93.2 3.186 3.417 0.232 26 7 no 0.305 0 0
1 84 LYS QB 64 no 100.0 80.2 0.358 0.447 0.088 9 7 no 0.398 0 0
1 84 LYS QD 106 no 80.0 99.8 1.297 1.299 0.003 6 6 no 0.110 0 0
1 84 LYS QE 17 no 100.0 98.6 0.374 0.379 0.005 16 16 no 0.101 0 0
1 84 LYS QG 67 no 90.0 97.6 0.570 0.584 0.014 9 8 no 0.172 0 0
1 85 LYS QB 86 no 100.0 81.7 0.041 0.051 0.009 7 0 no 0.156 0 0
1 85 LYS QD 121 no 70.0 97.9 0.123 0.126 0.003 4 3 no 0.085 0 0
1 85 LYS QE 80 no 60.0 35.8 0.004 0.011 0.007 8 6 no 0.115 0 0
1 85 LYS QG 43 no 100.0 99.2 1.287 1.297 0.010 11 6 no 0.154 0 0
1 86 ARG QB 72 no 100.0 97.5 0.989 1.014 0.026 8 3 no 0.190 0 0
1 86 ARG QD 26 no 80.0 90.1 0.046 0.051 0.005 14 8 no 0.110 0 0
1 86 ARG QG 71 no 100.0 99.1 1.774 1.789 0.015 8 3 no 0.145 0 0
stop_
save_
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