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 |
|
|
562486 |
2lsv   |
18447 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 6.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.954
_Stereo_assign_list.Total_e_high_states 454.806
_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 3 PHE QB 85 no 100.0 100.0 0.676 0.676 0.000 12 6 no 0.000 0 0
1 4 GLU QB 114 yes 100.0 79.8 0.154 0.193 0.039 8 0 no 0.205 0 0
1 5 LYS QB 107 no 70.0 66.7 0.145 0.217 0.072 9 0 no 0.307 0 0
1 5 LYS QG 91 no 100.0 98.9 2.100 2.123 0.023 11 1 no 0.235 0 0
1 6 GLN QE 70 no 60.0 48.3 0.068 0.142 0.073 13 6 no 0.273 0 0
1 6 GLN QG 119 no 55.0 81.6 0.075 0.092 0.017 8 3 no 0.169 0 0
1 7 LYS QB 43 no 100.0 99.1 0.779 0.786 0.007 17 8 no 0.106 0 0
1 7 LYS QD 84 no 100.0 93.8 0.426 0.454 0.028 12 6 no 0.162 0 0
1 7 LYS QE 19 no 100.0 98.5 1.393 1.414 0.021 20 9 no 0.175 0 0
1 7 LYS QG 105 no 100.0 100.0 0.038 0.038 0.000 10 4 no 0.000 0 0
1 8 GLU QG 66 no 90.0 71.3 1.019 1.429 0.411 13 3 no 0.264 0 0
1 9 GLN QB 108 no 100.0 98.8 0.763 0.772 0.009 9 1 no 0.171 0 0
1 9 GLN QE 111 no 90.0 30.5 0.003 0.008 0.006 9 3 no 0.269 0 0
1 10 GLY QA 83 no 100.0 99.3 1.887 1.901 0.014 12 6 no 0.155 0 0
1 11 ASN QB 104 no 100.0 98.9 1.055 1.067 0.012 10 3 no 0.157 0 0
1 11 ASN QD 140 yes 95.0 98.2 0.358 0.365 0.007 4 2 no 0.236 0 0
1 13 LEU QB 82 no 35.0 82.3 0.035 0.043 0.008 12 6 no 0.391 0 0
1 13 LEU QD 61 no 100.0 93.9 1.866 1.987 0.121 14 6 no 0.391 0 0
1 14 PHE QB 63 no 100.0 100.0 0.508 0.508 0.000 13 1 no 0.015 0 0
1 15 LYS QD 90 no 100.0 97.6 1.214 1.244 0.029 11 1 no 0.161 0 0
1 15 LYS QG 73 no 85.0 98.2 0.210 0.214 0.004 12 0 no 0.095 0 0
1 16 GLN QB 33 no 100.0 98.0 0.927 0.946 0.019 18 8 no 0.159 0 0
1 16 GLN QE 53 no 100.0 99.9 1.293 1.294 0.001 15 10 no 0.045 0 0
1 16 GLN QG 74 no 70.0 32.6 0.005 0.014 0.010 12 1 no 0.177 0 0
1 17 GLY QA 95 no 100.0 93.1 0.764 0.820 0.057 11 3 no 0.952 0 1
1 18 LEU QB 88 yes 95.0 84.5 0.327 0.387 0.060 12 7 no 0.952 0 1
1 18 LEU QD 13 no 100.0 99.9 25.019 25.048 0.029 25 15 no 0.218 0 0
1 19 TYR QB 29 no 95.0 84.7 0.021 0.025 0.004 18 6 no 0.219 0 0
1 20 ARG QB 98 no 100.0 97.3 0.050 0.051 0.001 11 4 no 0.098 0 0
1 20 ARG QG 122 no 95.0 91.0 0.174 0.191 0.017 8 4 no 0.245 0 0
1 21 GLU QB 128 no 100.0 100.0 1.216 1.216 0.000 7 2 no 0.000 0 0
1 21 GLU QG 94 no 65.0 55.9 0.036 0.065 0.029 11 3 no 0.218 0 0
1 23 VAL QG 3 no 100.0 99.6 25.881 25.977 0.096 42 12 no 0.328 0 0
1 24 HIS QB 110 no 25.0 88.7 0.707 0.796 0.090 9 3 no 0.360 0 0
1 25 CYS QB 145 no 100.0 100.0 3.629 3.629 0.000 3 2 no 0.038 0 0
1 26 TYR QB 22 no 75.0 18.9 0.033 0.176 0.143 19 6 no 0.472 0 0
1 27 ASP QB 57 no 100.0 99.8 3.976 3.986 0.009 14 3 no 0.149 0 0
1 28 GLN QE 77 no 100.0 99.5 3.398 3.417 0.018 12 4 no 0.249 0 0
1 28 GLN QG 97 no 100.0 61.0 0.032 0.053 0.021 11 4 no 0.136 0 0
1 29 LEU QB 31 no 90.0 60.0 0.035 0.059 0.024 18 7 no 0.230 0 0
1 29 LEU QD 1 no 100.0 100.0 21.491 21.496 0.005 65 28 no 0.236 0 0
1 30 ILE QG 16 no 100.0 98.7 0.514 0.521 0.007 20 5 no 0.000 0 0
1 33 GLN QB 36 no 85.0 14.8 0.007 0.048 0.041 18 13 no 0.246 0 0
1 33 GLN QE 26 no 45.0 85.7 0.310 0.362 0.052 19 11 yes 1.208 1 7
1 33 GLN QG 87 no 100.0 98.0 0.615 0.628 0.013 12 7 no 0.129 0 0
1 34 PRO QB 118 yes 100.0 100.0 0.236 0.236 0.000 8 3 no 0.000 0 0
1 34 PRO QD 30 no 100.0 99.7 0.645 0.647 0.002 18 7 no 0.085 0 0
1 34 PRO QG 126 no 100.0 67.8 0.098 0.144 0.046 7 1 no 0.282 0 0
1 35 GLN QB 92 no 95.0 88.6 0.031 0.035 0.004 11 2 no 0.203 0 0
1 35 GLN QE 25 no 100.0 99.7 3.755 3.765 0.010 19 10 no 0.123 0 0
1 36 ASN QB 81 no 100.0 94.6 0.982 1.038 0.056 12 6 no 0.246 0 0
1 36 ASN QD 35 no 100.0 98.0 3.556 3.630 0.074 18 9 no 0.239 0 0
1 37 PRO QB 60 no 100.0 88.8 1.201 1.352 0.151 14 5 no 0.391 0 0
1 37 PRO QD 20 no 100.0 99.7 3.254 3.263 0.009 20 10 no 0.145 0 0
1 37 PRO QG 117 no 100.0 79.5 0.061 0.077 0.016 8 2 no 0.190 0 0
1 38 VAL QG 9 no 100.0 98.7 11.116 11.264 0.147 32 17 no 0.296 0 0
1 39 GLY QA 21 yes 100.0 72.3 0.149 0.206 0.057 20 11 no 0.271 0 0
1 40 TYR QB 76 yes 100.0 99.8 0.110 0.111 0.000 12 3 no 0.038 0 0
1 41 SER QB 68 no 75.0 97.2 2.733 2.810 0.078 13 5 no 0.369 0 0
1 42 ASN QB 125 no 100.0 94.2 0.100 0.106 0.006 7 0 no 0.175 0 0
1 47 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 47 LEU QD 4 no 100.0 100.0 29.447 29.458 0.010 42 19 no 0.142 0 0
1 48 ILE QG 55 no 100.0 99.7 0.828 0.830 0.002 14 0 no 0.087 0 0
1 49 LYS QB 28 no 90.0 33.4 0.016 0.047 0.031 18 5 no 0.251 0 0
1 49 LYS QD 103 no 90.0 83.4 0.101 0.121 0.020 10 1 no 0.162 0 0
1 49 LYS QE 48 no 100.0 98.1 0.694 0.707 0.014 15 4 no 0.251 0 0
1 49 LYS QG 102 no 90.0 98.1 0.230 0.234 0.004 10 1 no 0.073 0 0
1 50 LEU QB 80 no 100.0 100.0 0.016 0.016 0.000 12 5 no 0.178 0 0
1 50 LEU QD 2 no 100.0 99.8 6.997 7.009 0.012 46 22 no 0.208 0 0
1 51 GLY QA 124 no 100.0 100.0 0.058 0.058 0.000 7 0 no 0.248 0 0
1 52 GLU QB 86 no 100.0 100.0 5.769 5.770 0.000 12 7 no 0.032 0 0
1 52 GLU QG 49 no 100.0 97.8 0.739 0.755 0.017 15 6 no 0.125 0 0
1 53 TYR QB 8 yes 100.0 87.4 1.337 1.530 0.193 33 4 no 0.461 0 0
1 55 GLN QB 52 no 100.0 99.6 2.886 2.899 0.013 15 7 no 0.124 0 0
1 55 GLN QE 24 no 100.0 99.4 5.395 5.425 0.030 19 9 no 0.285 0 0
1 55 GLN QG 59 no 90.0 98.6 2.508 2.543 0.035 14 5 no 0.327 0 0
1 57 ILE QG 47 no 100.0 100.0 4.152 4.152 0.000 15 4 no 0.000 0 0
1 58 GLN QB 113 no 90.0 57.7 0.109 0.189 0.080 9 4 no 0.227 0 0
1 58 GLN QE 99 no 100.0 98.9 3.286 3.322 0.036 11 5 no 0.197 0 0
1 58 GLN QG 65 no 95.0 99.1 4.149 4.185 0.037 13 2 no 0.246 0 0
1 59 MET QB 109 no 100.0 100.0 0.103 0.103 0.000 9 2 no 0.000 0 0
1 59 MET QG 64 no 100.0 100.0 1.456 1.456 0.000 13 2 no 0.031 0 0
1 60 CYS QB 12 no 100.0 99.6 2.430 2.440 0.010 25 12 no 0.117 0 0
1 61 GLN QB 121 no 100.0 94.9 0.390 0.412 0.021 8 4 no 0.171 0 0
1 61 GLN QE 45 no 100.0 99.6 2.413 2.422 0.009 16 9 no 0.166 0 0
1 61 GLN QG 18 no 100.0 99.9 3.870 3.874 0.003 20 8 no 0.065 0 0
1 62 GLN QB 41 no 100.0 100.0 0.507 0.507 0.000 17 7 no 0.035 0 0
1 62 GLN QE 62 no 65.0 45.1 0.002 0.004 0.002 14 10 no 0.104 0 0
1 62 GLN QG 96 no 100.0 94.0 0.460 0.489 0.029 11 4 no 0.207 0 0
1 63 GLY QA 23 no 90.0 72.7 0.003 0.004 0.001 19 9 no 0.038 0 0
1 64 LEU QB 112 no 100.0 100.0 0.699 0.699 0.000 9 4 no 0.000 0 0
1 64 LEU QD 6 no 100.0 99.9 29.699 29.726 0.027 37 27 no 0.425 0 0
1 65 ARG QB 75 yes 100.0 100.0 0.121 0.121 0.000 12 3 no 0.016 0 0
1 65 ARG QD 51 no 100.0 98.9 1.961 1.983 0.022 15 7 no 0.116 0 0
1 65 ARG QG 89 no 100.0 97.1 0.370 0.381 0.011 11 0 no 0.098 0 0
1 66 TYR QB 79 no 80.0 41.4 0.042 0.102 0.060 12 5 no 0.338 0 0
1 68 SER QB 139 no 100.0 95.2 0.506 0.532 0.026 4 0 no 0.180 0 0
1 71 GLU QB 137 no 100.0 53.3 0.030 0.057 0.026 5 0 no 0.240 0 0
1 71 GLU QG 54 no 100.0 98.0 0.720 0.735 0.014 14 0 no 0.142 0 0
1 72 HIS QB 15 no 85.0 99.9 0.753 0.753 0.000 22 1 no 0.039 0 0
1 73 VAL QG 37 no 100.0 99.8 7.662 7.679 0.017 17 1 no 0.164 0 0
1 75 ILE QG 27 no 45.0 58.1 0.486 0.836 0.350 18 4 no 0.548 0 3
1 76 ARG QB 46 no 90.0 97.8 0.057 0.058 0.001 15 2 no 0.142 0 0
1 76 ARG QG 69 no 100.0 99.3 2.100 2.115 0.014 13 6 no 0.266 0 0
1 77 SER QB 101 no 90.0 85.8 0.021 0.024 0.003 10 1 no 0.141 0 0
1 78 LYS QB 56 no 100.0 99.4 0.459 0.462 0.003 14 1 no 0.230 0 0
1 78 LYS QD 136 no 5.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 78 LYS QG 115 no 100.0 100.0 1.922 1.922 0.000 8 1 no 0.000 0 0
1 79 LEU QB 17 no 100.0 99.8 6.327 6.338 0.011 20 8 no 0.166 0 0
1 79 LEU QD 7 no 100.0 99.9 14.445 14.461 0.016 36 13 no 0.163 0 0
1 80 GLN QB 72 no 100.0 78.7 0.236 0.300 0.064 13 7 no 0.208 0 0
1 80 GLN QE 14 no 100.0 99.5 1.120 1.126 0.006 23 16 no 0.170 0 0
1 80 GLN QG 71 no 95.0 91.2 1.396 1.530 0.134 13 7 no 0.390 0 0
1 82 ARG QB 116 no 45.0 72.2 0.088 0.122 0.034 8 2 no 0.258 0 0
1 83 LEU QB 42 yes 95.0 77.8 0.110 0.142 0.031 17 8 no 0.425 0 0
1 83 LEU QD 5 no 100.0 99.9 52.117 52.159 0.042 41 23 no 0.208 0 0
1 84 GLU QG 123 no 70.0 75.9 0.082 0.108 0.026 7 0 no 0.191 0 0
1 85 LEU QB 93 no 100.0 99.5 4.286 4.307 0.021 11 3 no 0.129 0 0
1 85 LEU QD 10 no 100.0 99.9 33.733 33.768 0.035 30 5 no 0.258 0 0
1 87 GLN QB 40 no 100.0 99.2 5.232 5.274 0.042 17 7 no 0.168 0 0
1 87 GLN QE 44 no 25.0 80.9 0.019 0.024 0.005 16 8 no 0.089 0 0
1 87 GLN QG 39 no 100.0 99.1 5.476 5.529 0.052 17 5 no 0.279 0 0
1 88 GLY QA 127 no 100.0 92.2 0.151 0.164 0.013 7 2 no 0.168 0 0
1 90 VAL QG 11 no 100.0 97.6 5.068 5.190 0.123 25 6 no 0.317 0 0
1 93 VAL QG 58 no 100.0 99.9 17.286 17.299 0.014 14 5 no 0.206 0 0
1 94 GLN QB 132 no 45.0 89.0 0.232 0.260 0.029 6 1 no 0.299 0 0
1 94 GLN QE 143 no 80.0 99.8 1.580 1.583 0.003 3 1 no 0.127 0 0
1 96 PRO QB 142 no 55.0 77.3 0.002 0.003 0.001 3 1 no 0.056 0 0
1 96 PRO QD 133 no 100.0 99.9 2.781 2.783 0.002 6 2 no 0.072 0 0
1 96 PRO QG 141 no 90.0 100.0 0.055 0.055 0.000 4 3 no 0.000 0 0
1 97 VAL QG 149 no 80.0 100.0 4.033 4.034 0.002 2 2 no 0.076 0 0
1 98 VAL QG 134 no 100.0 98.8 2.700 2.733 0.033 6 3 no 0.259 0 0
1 99 GLU QB 129 no 100.0 99.8 0.712 0.714 0.002 7 3 no 0.076 0 0
1 99 GLU QG 106 yes 95.0 57.4 0.105 0.184 0.078 10 6 no 0.415 0 0
1 100 VAL QG 67 no 100.0 100.0 13.778 13.781 0.003 13 5 no 0.075 0 0
1 101 ASP QB 78 no 100.0 98.7 0.389 0.394 0.005 12 5 no 0.415 0 0
1 102 GLU QB 120 no 100.0 97.0 1.330 1.370 0.041 8 4 no 0.310 0 0
1 102 GLU QG 130 no 100.0 97.3 0.530 0.544 0.015 7 4 no 0.157 0 0
1 103 LEU QB 34 no 90.0 95.7 4.856 5.075 0.219 18 9 no 0.442 0 0
1 103 LEU QD 32 no 90.0 97.0 5.087 5.241 0.155 18 8 no 0.607 0 3
1 104 PRO QB 131 no 15.0 63.9 0.113 0.178 0.064 6 1 no 0.607 0 2
1 104 PRO QD 50 no 50.0 7.4 0.005 0.062 0.058 15 7 no 0.279 0 0
1 106 GLY QA 148 no 5.0 98.5 0.005 0.005 0.000 2 0 no 0.031 0 0
1 108 ASP QB 138 no 15.0 100.0 0.014 0.014 0.000 4 0 no 0.000 0 0
1 109 ARG QB 100 no 100.0 99.8 0.053 0.053 0.000 10 0 no 0.042 0 0
1 110 SER QB 147 no 55.0 87.0 0.054 0.062 0.008 2 0 no 0.285 0 0
2 2 ASP QB 153 no 60.0 100.0 0.543 0.543 0.000 1 0 no 0.052 0 0
2 5 MET QG 152 no 50.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
2 6 GLU QB 151 no 95.0 87.4 0.007 0.008 0.001 1 0 no 0.182 0 0
2 7 GLU QB 150 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.054 0 0
2 7 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 VAL QG 38 no 100.0 97.3 2.474 2.543 0.069 17 2 no 0.287 0 0
2 9 ASP QB 135 no 100.0 0.0 0.000 0.014 0.014 6 4 no 0.176 0 0
stop_
save_
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