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 |
|
|
620746 |
5gwm   |
36021 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5gwm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_Stereo_assign_list.Swap_count 48
_Stereo_assign_list.Swap_percentage 29.4
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 26.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 60.345
_Stereo_assign_list.Total_e_high_states 435.447
_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 SER QB 144 no 75.0 59.3 0.003 0.004 0.002 2 0 no 0.085 0 0
1 5 ILE QG 50 yes 95.0 93.5 0.227 0.242 0.016 10 0 no 0.496 0 0
1 6 SER QB 96 no 50.0 86.7 0.159 0.184 0.025 6 1 no 0.292 0 0
1 7 LYS QB 75 no 80.0 82.6 0.015 0.019 0.003 8 4 no 0.127 0 0
1 7 LYS QD 136 no 90.0 97.2 0.369 0.379 0.011 3 3 no 0.001 0 0
1 7 LYS QG 43 no 25.0 35.7 0.152 0.426 0.274 12 9 yes 1.389 3 4
1 8 GLU QB 61 yes 75.0 72.3 1.674 2.315 0.641 9 3 yes 1.714 5 5
1 8 GLU QG 93 no 90.0 26.8 0.012 0.044 0.032 7 5 no 0.279 0 0
1 9 ASP QB 64 no 50.0 27.2 0.004 0.013 0.010 8 0 no 0.259 0 0
1 10 GLU QB 107 no 100.0 89.8 2.428 2.703 0.274 5 1 no 0.000 0 0
1 10 GLU QG 132 no 35.0 12.3 0.044 0.360 0.316 3 1 no 0.552 0 1
1 11 GLU QB 135 no 95.0 93.7 0.319 0.340 0.022 3 2 no 0.627 0 1
1 11 GLU QG 34 no 65.0 18.2 0.171 0.943 0.772 13 9 yes 1.666 7 15
1 12 ARG QB 156 no 100.0 100.0 0.077 0.077 0.000 1 0 no 0.560 0 5
1 13 TYR QB 90 yes 100.0 98.9 0.403 0.408 0.005 7 4 no 0.083 0 0
1 14 GLN QB 143 no 100.0 97.1 0.271 0.279 0.008 2 0 no 0.160 0 0
1 14 GLN QE 131 no 100.0 100.0 0.118 0.118 0.000 3 1 no 0.000 0 0
1 14 GLN QG 68 yes 100.0 85.7 1.950 2.276 0.326 8 2 yes 1.415 3 5
1 15 LYS QB 106 yes 100.0 97.9 2.488 2.541 0.052 5 1 no 0.509 0 2
1 15 LYS QD 134 no 55.0 87.0 0.191 0.220 0.029 3 2 yes 0.695 0 11
1 15 LYS QE 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 LYS QG 67 yes 90.0 90.8 0.167 0.184 0.017 8 1 no 0.325 0 0
1 16 LEU QB 57 no 100.0 99.8 2.180 2.183 0.003 10 6 no 0.000 0 0
1 16 LEU QD 1 no 100.0 92.2 32.464 35.205 2.741 28 17 yes 1.193 6 10
1 17 VAL QG 2 no 100.0 99.8 29.310 29.380 0.070 26 8 no 0.322 0 0
1 19 GLU QB 80 yes 100.0 98.6 1.973 2.001 0.028 8 6 no 0.277 0 0
1 19 GLU QG 40 no 75.0 79.9 5.573 6.971 1.398 12 6 no 0.844 0 12
1 20 ASN QB 56 no 70.0 17.2 0.089 0.513 0.425 10 6 no 0.906 0 6
1 20 ASN QD 44 no 65.0 97.3 0.499 0.513 0.014 12 10 no 0.207 0 0
1 21 GLU QB 25 no 100.0 99.9 1.827 1.829 0.002 14 9 no 0.150 0 0
1 21 GLU QG 31 no 100.0 96.6 1.402 1.452 0.050 13 7 no 0.279 0 0
1 22 GLN QB 42 no 100.0 91.8 0.626 0.682 0.056 12 7 no 0.338 0 0
1 22 GLN QE 92 no 85.0 72.7 0.003 0.004 0.001 7 5 no 0.238 0 0
1 22 GLN QG 20 no 100.0 98.2 0.643 0.655 0.012 15 10 no 0.253 0 0
1 23 LEU QB 88 no 70.0 74.9 0.033 0.045 0.011 7 3 no 0.348 0 0
1 23 LEU QD 82 no 100.0 99.9 6.736 6.742 0.005 7 1 no 0.201 0 0
1 24 GLN QB 111 no 70.0 63.3 0.260 0.411 0.151 5 2 yes 0.768 0 14
1 24 GLN QE 78 yes 100.0 95.6 0.226 0.237 0.010 8 5 no 0.214 0 0
1 24 GLN QG 51 no 60.0 12.7 0.038 0.299 0.261 10 3 no 0.429 0 0
1 25 ARG QB 63 no 95.0 78.2 0.019 0.024 0.005 9 4 no 0.276 0 0
1 25 ARG QD 79 no 40.0 25.9 0.320 1.237 0.917 8 6 no 0.528 0 2
1 25 ARG QG 33 yes 100.0 96.9 4.407 4.546 0.139 13 9 no 0.454 0 0
1 26 LEU QB 9 yes 100.0 56.6 5.760 10.168 4.409 20 7 no 0.348 0 0
1 26 LEU QD 6 no 100.0 90.1 22.981 25.517 2.536 23 14 yes 1.608 8 15
1 27 ILE QG 60 yes 100.0 99.9 3.062 3.066 0.003 9 3 no 0.078 0 0
1 29 GLN QB 39 no 90.0 69.1 0.017 0.025 0.008 12 6 no 0.198 0 0
1 29 GLN QE 113 yes 90.0 92.3 0.113 0.123 0.009 5 4 no 0.392 0 0
1 29 GLN QG 13 no 90.0 81.2 0.499 0.615 0.116 16 10 no 0.722 0 4
1 30 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 30 LYS QG 120 no 15.0 46.7 0.000 0.000 0.000 4 2 no 0.013 0 0
1 31 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 31 GLU QG 16 no 70.0 77.5 0.243 0.314 0.070 15 7 no 0.112 0 0
1 32 GLU QB 142 no 95.0 96.4 0.742 0.770 0.028 2 0 no 0.589 0 1
1 32 GLU QG 105 yes 95.0 96.6 2.064 2.137 0.073 5 1 yes 1.076 1 1
1 33 LYS QB 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 ILE QG 21 no 100.0 99.2 4.191 4.226 0.035 14 4 no 0.261 0 0
1 35 ARG QB 130 no 55.0 32.1 0.333 1.038 0.705 3 1 yes 1.394 9 9
1 35 ARG QG 114 no 75.0 53.5 0.085 0.159 0.074 4 0 no 0.703 0 7
1 36 VAL QG 12 no 100.0 96.8 25.477 26.326 0.848 16 7 yes 1.453 9 9
1 37 LEU QB 19 yes 100.0 80.2 3.046 3.798 0.752 15 9 no 0.260 0 0
1 37 LEU QD 37 no 95.0 94.9 4.121 4.343 0.222 12 5 yes 1.492 1 3
1 38 ARG QB 129 no 45.0 59.9 0.108 0.180 0.072 3 0 no 0.807 0 8
1 38 ARG QD 128 yes 80.0 78.7 0.329 0.417 0.089 3 0 yes 1.118 1 2
1 38 ARG QG 154 yes 100.0 87.9 0.172 0.196 0.024 1 0 no 0.432 0 0
1 39 GLN QB 118 yes 95.0 90.7 1.722 1.898 0.176 4 1 yes 1.613 1 3
1 39 GLN QE 77 yes 100.0 97.6 0.341 0.349 0.008 8 5 no 0.163 0 0
1 39 GLN QG 55 no 75.0 47.0 0.174 0.370 0.196 10 6 no 0.298 0 0
1 40 ARG QB 127 yes 100.0 87.2 0.110 0.126 0.016 3 0 no 0.147 0 0
1 40 ARG QD 101 yes 75.0 43.3 0.117 0.270 0.153 6 4 no 0.169 0 0
1 40 ARG QG 153 no 35.0 84.8 0.015 0.017 0.003 1 0 no 0.182 0 0
1 41 LEU QB 48 yes 100.0 78.8 2.759 3.501 0.742 11 7 no 0.086 0 0
1 41 LEU QD 49 no 85.0 29.0 0.260 0.896 0.636 11 9 yes 1.778 5 7
1 42 VAL QG 8 no 100.0 95.0 16.248 17.096 0.848 21 8 no 0.213 0 0
1 43 GLU QB 102 no 100.0 100.0 0.461 0.461 0.000 6 5 no 0.001 0 0
1 43 GLU QG 74 yes 100.0 98.9 0.165 0.167 0.002 8 4 no 0.079 0 0
1 44 ARG QB 30 no 75.0 61.0 4.472 7.326 2.854 13 7 yes 1.207 5 6
1 44 ARG QG 73 no 70.0 67.1 0.824 1.228 0.404 8 4 yes 1.277 2 9
1 45 GLY QA 103 no 100.0 98.1 0.840 0.857 0.017 5 0 no 0.246 0 0
1 46 ASP QB 54 no 40.0 38.7 0.052 0.134 0.082 10 6 no 0.413 0 0
1 48 LYS QB 36 no 60.0 99.1 0.161 0.162 0.002 12 5 no 0.127 0 0
1 48 LYS QD 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LYS QE 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 LYS QG 100 no 90.0 70.3 0.007 0.009 0.003 6 4 no 0.248 0 0
1 49 GLY QA 141 no 50.0 63.6 0.023 0.036 0.013 2 0 no 0.331 0 0
1 51 GLU QB 46 no 50.0 11.1 0.081 0.733 0.652 11 4 no 0.557 0 1
1 51 GLU QG 162 no 10.0 46.3 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 LEU QB 119 no 75.0 47.5 0.009 0.020 0.010 4 2 no 0.356 0 0
1 52 LEU QD 117 no 70.0 50.4 0.712 1.414 0.702 4 1 yes 2.195 10 20
1 53 ASN QB 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 2 PRO QB 161 yes 100.0 100.0 0.130 0.130 0.000 1 1 no 0.000 0 0
2 2 PRO QD 160 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 2 PRO QG 123 no 100.0 49.0 2.251 4.595 2.345 4 3 yes 2.817 10 10
2 3 LEU QD 146 no 50.0 35.0 1.195 3.410 2.215 2 1 yes 2.473 8 10
2 9 VAL QG 159 no 45.0 51.7 0.598 1.156 0.558 1 1 yes 1.103 2 7
2 10 VAL QG 140 no 80.0 39.3 0.010 0.024 0.015 2 0 no 0.200 0 0
2 11 ASP QB 76 yes 85.0 75.2 3.818 5.080 1.262 8 5 yes 1.051 1 4
2 12 ASP QB 133 no 70.0 68.4 0.885 1.294 0.409 3 2 yes 1.051 1 10
2 13 ARG QB 158 no 80.0 70.2 1.314 1.872 0.558 1 1 yes 1.362 7 9
2 14 ARG QB 104 no 95.0 63.0 0.212 0.337 0.125 5 1 yes 1.075 1 1
2 14 ARG QD 122 no 55.0 26.1 0.322 1.234 0.912 4 3 yes 1.189 7 23
2 15 GLU QB 89 yes 100.0 98.9 6.299 6.370 0.071 7 4 no 0.307 0 0
2 15 GLU QG 110 no 90.0 90.0 2.832 3.149 0.316 5 2 yes 1.690 1 6
2 16 LEU QB 121 no 100.0 67.2 0.478 0.712 0.234 4 3 yes 1.209 2 5
2 16 LEU QD 32 no 100.0 90.5 14.046 15.526 1.481 13 8 yes 1.530 11 14
2 17 GLN QB 87 no 45.0 27.2 0.020 0.074 0.054 7 3 no 0.329 0 0
2 17 GLN QE 124 no 90.0 27.5 0.001 0.005 0.004 4 4 no 0.251 0 0
2 17 GLN QG 72 no 40.0 49.4 0.002 0.004 0.002 8 4 no 0.092 0 0
2 18 TYR QB 95 no 95.0 44.6 0.649 1.456 0.806 6 1 yes 1.308 9 13
2 19 ARG QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 ARG QD 157 no 90.0 65.0 0.006 0.009 0.003 1 1 no 0.202 0 0
2 19 ARG QG 116 no 35.0 73.9 0.141 0.191 0.050 4 1 yes 1.089 1 4
2 20 VAL QG 3 no 100.0 95.0 25.841 27.201 1.360 26 12 yes 1.149 1 4
2 21 GLU QB 70 no 100.0 99.6 0.076 0.076 0.000 8 3 no 0.454 0 0
2 21 GLU QG 29 yes 95.0 95.3 0.510 0.535 0.025 13 6 no 0.471 0 0
2 22 VAL QG 7 no 100.0 93.8 23.421 24.982 1.561 21 6 no 0.171 0 0
2 23 GLN QB 24 yes 100.0 39.3 0.756 1.924 1.169 14 7 no 0.205 0 0
2 23 GLN QE 58 yes 100.0 99.9 1.226 1.227 0.001 10 8 no 0.027 0 0
2 23 GLN QG 41 yes 100.0 95.8 1.919 2.004 0.085 12 7 no 0.046 0 0
2 24 ASN QB 27 yes 100.0 99.9 1.693 1.695 0.002 13 4 no 0.090 0 0
2 25 ARG QB 84 yes 100.0 94.2 0.126 0.134 0.008 7 2 no 0.117 0 0
2 25 ARG QG 86 no 100.0 100.0 0.956 0.956 0.000 7 3 no 0.018 0 0
2 26 VAL QG 5 no 100.0 95.0 35.060 36.892 1.832 23 9 yes 1.303 1 3
2 27 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 28 LYS QB 151 no 5.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
2 29 LYS QB 109 yes 80.0 51.1 0.402 0.787 0.385 5 2 yes 1.122 2 11
2 29 LYS QD 108 yes 85.0 88.6 3.119 3.519 0.401 5 2 yes 1.329 3 5
2 29 LYS QE 145 no 90.0 53.7 0.099 0.185 0.085 2 1 no 0.449 0 0
2 29 LYS QG 66 no 90.0 71.4 0.046 0.064 0.018 8 1 no 0.177 0 0
2 30 GLU QB 11 yes 100.0 98.1 3.098 3.158 0.059 17 8 no 0.103 0 0
2 30 GLU QG 23 yes 75.0 76.8 0.656 0.854 0.198 14 7 no 0.399 0 0
2 31 ILE QG 14 yes 100.0 79.3 5.598 7.062 1.464 15 5 no 0.104 0 0
2 32 GLN QB 35 yes 100.0 99.4 1.417 1.426 0.009 12 5 no 0.222 0 0
2 32 GLN QE 91 no 80.0 78.5 0.057 0.073 0.016 7 5 no 0.222 0 0
2 32 GLN QG 17 no 100.0 98.2 1.019 1.038 0.019 15 8 no 0.181 0 0
2 34 LEU QB 15 yes 100.0 99.7 1.796 1.801 0.005 15 6 no 0.167 0 0
2 34 LEU QD 10 no 60.0 35.1 1.350 3.842 2.493 19 7 yes 1.383 8 26
2 35 ASP QB 59 yes 100.0 99.8 2.473 2.478 0.005 9 0 no 0.155 0 0
2 37 GLU QB 47 yes 100.0 91.7 2.648 2.888 0.240 11 7 no 0.124 0 0
2 37 GLU QG 26 no 95.0 88.8 1.527 1.719 0.192 13 3 yes 1.693 1 1
2 38 ILE QG 65 no 100.0 75.7 3.047 4.023 0.976 8 1 no 0.000 0 0
2 39 ARG QB 126 no 100.0 86.2 0.082 0.095 0.013 3 0 no 0.468 0 0
2 39 ARG QD 150 no 80.0 34.8 0.070 0.200 0.130 1 0 no 0.832 0 6
2 39 ARG QG 138 yes 75.0 63.1 0.158 0.251 0.092 2 0 no 0.785 0 4
2 40 LYS QB 69 yes 100.0 97.1 0.575 0.592 0.017 8 3 no 0.161 0 0
2 40 LYS QD 52 yes 100.0 99.7 1.983 1.988 0.005 10 5 no 0.176 0 0
2 40 LYS QE 85 no 35.0 15.3 0.111 0.727 0.616 7 3 no 0.962 0 10
2 40 LYS QG 4 yes 90.0 58.9 0.570 0.967 0.397 24 9 no 0.695 0 7
2 41 LEU QB 38 yes 100.0 97.1 1.072 1.104 0.032 12 6 no 0.464 0 0
2 41 LEU QD 125 yes 100.0 99.5 1.447 1.455 0.007 3 0 no 0.134 0 0
2 42 GLU QB 62 yes 100.0 98.2 1.021 1.040 0.019 9 4 no 0.356 0 0
2 42 GLU QG 28 no 80.0 1.5 0.046 3.023 2.977 13 5 no 0.391 0 0
2 43 ARG QB 149 no 55.0 8.1 0.025 0.310 0.285 1 0 no 0.806 0 9
2 43 ARG QG 99 no 70.0 38.8 0.138 0.357 0.219 6 3 yes 1.307 2 2
2 44 LEU QB 45 no 75.0 57.8 1.240 2.148 0.907 11 3 yes 1.604 8 14
2 44 LEU QD 94 no 85.0 79.5 0.984 1.238 0.254 6 1 yes 1.464 2 3
2 45 LEU QB 18 no 100.0 68.7 1.577 2.296 0.719 15 9 no 0.391 0 0
2 45 LEU QD 22 no 40.0 70.6 3.293 4.662 1.370 14 7 yes 2.472 29 40
2 46 GLU QB 98 no 95.0 93.3 1.340 1.436 0.096 6 3 no 0.836 0 2
2 46 GLU QG 83 no 5.0 4.4 0.004 0.097 0.092 7 2 no 0.731 0 1
2 47 SER QB 115 yes 95.0 89.4 0.188 0.211 0.022 4 1 no 0.490 0 0
2 48 GLY QA 137 no 95.0 95.4 0.163 0.170 0.008 2 0 no 0.374 0 0
2 49 LEU QB 71 no 30.0 9.9 0.119 1.209 1.090 8 4 yes 1.081 2 14
2 49 LEU QD 97 no 70.0 81.6 0.987 1.210 0.222 6 3 yes 1.294 1 6
stop_
save_
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