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 |
|
|
572647 |
2mim   |
19687 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mim
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_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 0.637
_Stereo_assign_list.Total_e_high_states 201.254
_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 GLN QB 121 no 50.0 64.7 0.046 0.072 0.025 2 1 no 0.189 0 0
1 6 GLN QG 61 no 50.0 96.4 0.819 0.849 0.031 7 1 no 0.189 0 0
1 7 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLU QB 106 no 100.0 100.0 0.287 0.287 0.000 3 0 no 0.021 0 0
1 8 GLU QG 119 no 70.0 100.0 0.177 0.177 0.000 2 0 no 0.000 0 0
1 11 VAL QG 12 no 100.0 100.0 5.920 5.920 0.000 17 2 no 0.020 0 0
1 14 SER QB 46 no 80.0 100.0 0.056 0.056 0.000 9 0 no 0.002 0 0
1 15 GLY QA 86 no 100.0 100.0 0.009 0.009 0.000 5 0 no 0.183 0 0
1 18 VAL QG 4 no 100.0 100.0 14.172 14.174 0.002 33 2 no 0.079 0 0
1 22 CYS QB 13 no 100.0 98.5 0.461 0.468 0.007 17 3 no 0.108 0 0
1 23 PRO QB 105 no 100.0 100.0 0.165 0.165 0.000 3 0 no 0.020 0 0
1 23 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 SER QB 29 no 20.0 94.4 0.022 0.024 0.001 12 2 no 0.062 0 0
1 26 GLY QA 85 no 100.0 100.0 0.788 0.788 0.000 5 0 no 0.000 0 0
1 28 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ILE QG 25 no 30.0 34.1 0.001 0.003 0.002 14 5 no 0.062 0 0
1 30 LYS QB 45 no 100.0 99.9 1.110 1.111 0.001 9 0 no 0.041 0 0
1 30 LYS QD 84 no 100.0 99.9 0.097 0.097 0.000 5 0 no 0.012 0 0
1 30 LYS QG 74 no 60.0 98.7 0.020 0.021 0.000 6 0 no 0.026 0 0
1 31 TRP QB 20 no 100.0 99.9 0.330 0.331 0.000 15 3 no 0.027 0 0
1 32 LYS QB 79 no 100.0 100.0 3.642 3.643 0.001 6 3 no 0.068 0 0
1 32 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 PRO QB 122 no 40.0 96.0 0.010 0.010 0.000 2 2 no 0.036 0 0
1 33 PRO QD 50 no 40.0 99.8 0.012 0.012 0.000 9 4 no 0.010 0 0
1 33 PRO QG 109 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 34 ASP QB 18 no 100.0 99.8 0.475 0.476 0.001 16 7 no 0.051 0 0
1 35 PRO QB 76 no 100.0 100.0 3.734 3.734 0.000 6 1 no 0.027 0 0
1 35 PRO QD 35 no 80.0 41.2 0.010 0.024 0.014 11 4 no 0.128 0 0
1 35 PRO QG 59 no 100.0 98.7 0.335 0.340 0.004 7 0 no 0.078 0 0
1 37 LEU QD 19 no 100.0 99.9 2.970 2.973 0.003 15 2 no 0.085 0 0
1 38 GLY QA 47 no 100.0 100.0 0.004 0.004 0.000 9 1 no 0.061 0 0
1 39 ASP QB 41 no 60.0 100.0 0.126 0.126 0.000 10 4 no 0.000 0 0
1 41 ASN QB 98 no 60.0 96.6 0.067 0.069 0.002 4 0 no 0.106 0 0
1 42 LYS QB 24 no 100.0 99.9 2.145 2.147 0.002 14 5 no 0.079 0 0
1 42 LYS QG 90 no 100.0 100.0 1.726 1.726 0.000 5 1 no 0.029 0 0
1 43 TYR QB 73 no 100.0 100.0 0.011 0.011 0.000 6 0 no 0.132 0 0
1 44 ILE QG 34 no 100.0 98.7 0.022 0.023 0.000 11 4 no 0.029 0 0
1 45 ILE QG 32 no 100.0 99.7 0.794 0.796 0.002 11 0 no 0.074 0 0
1 46 GLN QB 44 no 100.0 95.6 0.142 0.148 0.006 9 0 no 0.115 0 0
1 46 GLN QG 31 no 100.0 96.3 0.152 0.158 0.006 11 0 no 0.083 0 0
1 49 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QB 89 no 10.0 97.8 0.024 0.025 0.001 5 1 no 0.034 0 0
1 52 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 PRO QG 52 no 100.0 95.5 0.474 0.496 0.022 8 1 no 0.173 0 0
1 53 LEU QD 6 no 100.0 98.7 1.330 1.347 0.017 30 9 no 0.129 0 0
1 55 VAL QG 10 no 100.0 100.0 13.616 13.620 0.004 20 5 no 0.086 0 0
1 57 CYS QB 126 no 70.0 98.8 0.200 0.203 0.003 1 0 no 0.117 0 0
1 60 GLY QA 58 no 100.0 100.0 0.167 0.167 0.000 7 0 no 0.000 0 0
1 62 GLN QB 39 no 100.0 100.0 1.013 1.013 0.000 10 1 no 0.012 0 0
1 62 GLN QG 88 no 100.0 100.0 0.377 0.377 0.000 5 1 no 0.007 0 0
1 63 GLU QB 97 no 90.0 100.0 0.790 0.790 0.000 4 0 no 0.022 0 0
1 64 HIS QB 116 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 66 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 66 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 TYR QB 38 no 90.0 99.8 0.119 0.119 0.000 11 9 no 0.034 0 0
1 68 LEU QB 55 no 70.0 37.4 0.018 0.049 0.031 8 5 no 0.237 0 0
1 68 LEU QD 14 no 100.0 98.8 0.198 0.200 0.002 17 5 no 0.129 0 0
1 69 ASN QB 60 no 90.0 87.8 0.198 0.226 0.028 7 1 no 0.279 0 0
1 76 ASP QB 51 no 100.0 98.5 0.305 0.309 0.005 8 0 no 0.110 0 0
1 99 VAL QG 72 no 90.0 100.0 0.289 0.289 0.000 6 0 no 0.016 0 0
1 101 LYS QG 125 no 20.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 LEU QD 27 no 100.0 100.0 1.609 1.609 0.000 13 0 no 0.034 0 0
1 107 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 MET QB 115 no 80.0 41.5 0.017 0.040 0.023 2 0 no 0.207 0 0
1 109 MET QG 57 no 100.0 98.8 0.962 0.974 0.012 7 0 no 0.164 0 0
1 111 VAL QG 8 no 100.0 100.0 14.362 14.365 0.003 25 7 no 0.078 0 0
1 112 LYS QB 17 no 100.0 96.3 0.161 0.167 0.006 16 6 no 0.098 0 0
1 113 GLU QB 65 no 90.0 75.8 0.003 0.004 0.001 7 3 no 0.058 0 0
1 113 GLU QG 16 no 100.0 99.9 2.056 2.058 0.002 17 9 no 0.044 0 0
1 114 VAL QG 7 no 100.0 99.9 18.711 18.730 0.019 28 9 no 0.143 0 0
1 115 SER QB 43 no 100.0 27.7 0.014 0.050 0.036 10 7 no 0.143 0 0
1 116 GLY QA 83 no 100.0 36.9 0.001 0.002 0.001 5 0 no 0.060 0 0
1 117 LYS QB 22 no 100.0 99.6 4.572 4.592 0.020 15 7 no 0.139 0 0
1 117 LYS QE 30 no 100.0 59.5 0.022 0.036 0.015 12 5 no 0.161 0 0
1 117 LYS QG 104 no 100.0 100.0 0.080 0.080 0.000 3 0 no 0.000 0 0
1 118 VAL QG 1 no 100.0 100.0 9.427 9.430 0.003 39 9 no 0.071 0 0
1 119 PHE QB 68 no 100.0 99.9 0.003 0.003 0.000 7 5 no 0.084 0 0
1 120 LEU QB 67 no 80.0 79.4 0.006 0.008 0.002 7 5 no 0.182 0 0
1 120 LEU QD 11 no 90.0 99.9 1.590 1.591 0.001 18 4 no 0.064 0 0
1 122 CYS QB 49 no 90.0 99.8 0.741 0.743 0.002 9 2 no 0.102 0 0
1 123 GLN QB 82 no 100.0 98.6 0.671 0.681 0.009 5 0 no 0.172 0 0
1 123 GLN QG 81 no 60.0 99.5 0.038 0.039 0.000 5 0 no 0.022 0 0
1 124 GLU QB 114 no 30.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
1 133 LEU QB 91 no 100.0 100.0 1.040 1.040 0.000 5 2 no 0.027 0 0
1 134 TRP QB 37 no 100.0 91.9 0.203 0.221 0.018 11 7 no 0.146 0 0
1 135 LYS QB 15 no 100.0 97.5 0.021 0.022 0.001 17 6 no 0.164 0 0
1 135 LYS QD 42 no 100.0 100.0 2.201 2.202 0.001 10 6 no 0.054 0 0
1 135 LYS QE 36 no 100.0 99.5 1.351 1.358 0.007 11 6 no 0.080 0 0
1 135 LYS QG 64 no 100.0 99.2 0.540 0.544 0.004 7 3 no 0.081 0 0
1 136 LYS QB 100 no 60.0 100.0 0.119 0.119 0.000 4 1 no 0.000 0 0
1 137 GLY QA 113 no 90.0 99.9 0.011 0.011 0.000 2 0 no 0.012 0 0
1 139 GLU QB 71 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.079 0 0
1 139 GLU QG 48 no 100.0 92.4 0.105 0.113 0.009 9 2 no 0.117 0 0
1 140 GLU QG 26 no 100.0 97.6 0.449 0.460 0.011 14 9 no 0.156 0 0
1 141 LEU QD 3 no 100.0 99.9 25.375 25.398 0.023 36 15 no 0.223 0 0
1 142 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 143 ASN QB 95 no 80.0 100.0 0.130 0.130 0.000 4 0 no 0.015 0 0
1 144 MET QB 70 no 100.0 99.2 0.052 0.053 0.000 6 0 no 0.031 0 0
1 144 MET QG 21 no 100.0 99.3 0.514 0.517 0.004 15 4 no 0.077 0 0
1 145 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 GLN QB 94 no 50.0 100.0 0.064 0.064 0.000 4 0 no 0.000 0 0
1 146 GLN QG 103 no 20.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 147 LEU QB 28 no 100.0 98.8 0.754 0.763 0.009 13 9 no 0.133 0 0
1 147 LEU QD 2 no 100.0 100.0 9.644 9.648 0.004 39 18 no 0.072 0 0
1 148 ASP QB 33 no 100.0 100.0 0.040 0.040 0.000 11 3 no 0.000 0 0
1 149 LEU QB 80 no 100.0 100.0 0.697 0.697 0.000 6 5 no 0.009 0 0
1 149 LEU QD 9 no 100.0 99.9 9.130 9.138 0.007 25 12 no 0.126 0 0
1 150 GLY QA 63 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.025 0 0
1 152 ILE QG 54 no 100.0 99.7 0.465 0.467 0.001 8 3 no 0.057 0 0
1 153 TYR QB 69 no 100.0 99.9 2.046 2.049 0.003 6 0 no 0.070 0 0
1 154 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 155 ASP QB 120 no 100.0 99.5 1.474 1.482 0.008 2 1 no 0.100 0 0
1 156 PRO QB 66 no 100.0 99.0 0.746 0.754 0.007 7 4 no 0.126 0 0
1 156 PRO QD 124 no 100.0 100.0 0.673 0.673 0.000 1 0 no 0.000 0 0
1 156 PRO QG 75 no 100.0 98.4 0.430 0.437 0.007 6 1 no 0.093 0 0
1 157 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 ARG QD 110 no 20.0 100.0 0.034 0.034 0.000 2 0 no 0.000 0 0
1 157 ARG QG 93 no 40.0 100.0 0.221 0.221 0.000 4 0 no 0.027 0 0
1 158 GLY QA 123 no 90.0 97.1 0.003 0.003 0.000 1 0 no 0.148 0 0
1 160 TYR QB 53 no 100.0 99.6 1.288 1.293 0.005 8 3 no 0.150 0 0
1 162 CYS QB 40 no 100.0 99.0 1.482 1.497 0.015 10 3 no 0.211 0 0
1 165 ASP QB 102 no 100.0 100.0 0.638 0.638 0.000 3 0 no 0.032 0 0
1 166 GLU QB 92 no 50.0 99.7 0.067 0.067 0.000 4 0 no 0.033 0 0
1 168 VAL QG 23 no 100.0 99.4 4.479 4.504 0.026 14 3 no 0.159 0 0
1 169 ASN QB 77 no 100.0 92.4 0.270 0.292 0.022 6 2 no 0.159 0 0
1 170 SER QB 62 no 20.0 99.5 0.003 0.003 0.000 7 2 no 0.011 0 0
1 172 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 172 LEU QD 5 no 100.0 99.9 18.228 18.250 0.022 32 10 no 0.141 0 0
1 173 HIS QB 99 no 90.0 90.2 0.047 0.053 0.005 4 1 no 0.219 0 0
1 176 TYR QB 101 no 90.0 93.5 0.506 0.541 0.035 3 0 no 0.236 0 0
stop_
save_
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