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 |
|
|
431319 |
2jpo   |
15256 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jpo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 60
_Stereo_assign_list.Swap_percentage 36.4
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 27.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 104.727
_Stereo_assign_list.Total_e_high_states 382.586
_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 SER QB 156 no 50.0 4.2 0.001 0.021 0.020 4 4 no 0.256 0 0
1 2 PRO QB 165 no 100.0 99.4 0.011 0.011 0.000 2 0 no 0.234 0 0
1 2 PRO QD 144 no 50.0 89.6 0.067 0.075 0.008 6 4 no 0.533 0 2
1 3 GLU QB 140 no 95.0 88.0 0.743 0.845 0.102 6 0 yes 1.004 1 2
1 4 ILE QG 113 no 80.0 87.2 0.046 0.052 0.007 8 0 no 0.161 0 0
1 5 MET QB 163 yes 85.0 90.2 0.215 0.238 0.023 3 1 no 0.450 0 0
1 5 MET QG 112 no 45.0 18.6 0.126 0.680 0.554 8 0 yes 1.248 5 11
1 6 LYS QB 161 yes 90.0 56.0 0.209 0.373 0.164 3 0 yes 1.116 1 4
1 6 LYS QG 111 no 25.0 36.1 0.007 0.020 0.013 8 0 no 0.269 0 0
1 7 ASN QD 43 yes 95.0 92.0 2.967 3.226 0.259 14 2 yes 1.338 2 2
1 8 LEU QB 100 no 65.0 15.6 0.147 0.941 0.794 9 1 yes 1.441 10 13
1 8 LEU QD 14 no 40.0 0.0 0.002 7.340 7.338 26 4 yes 2.457 38 69
1 9 SER QB 117 no 85.0 10.4 0.020 0.190 0.171 8 1 no 0.886 0 1
1 10 ASN QD 76 no 100.0 99.7 2.969 2.978 0.009 11 3 no 0.094 0 0
1 11 ASN QB 94 no 70.0 66.5 0.177 0.266 0.089 10 4 yes 0.589 0 12
1 11 ASN QD 22 no 75.0 21.4 0.159 0.743 0.583 20 11 yes 1.736 4 5
1 13 GLY QA 133 yes 100.0 99.5 1.808 1.818 0.009 7 4 no 0.137 0 0
1 14 LYS QB 61 yes 90.0 61.6 3.143 5.099 1.956 12 2 no 0.684 0 2
1 14 LYS QG 67 no 60.0 12.2 0.516 4.236 3.719 12 6 yes 1.226 2 23
1 16 MET QB 108 no 70.0 73.4 0.056 0.076 0.020 9 5 no 0.249 0 0
1 16 MET QG 147 yes 90.0 90.8 0.169 0.186 0.017 5 2 no 0.376 0 0
1 17 ASP QB 116 no 85.0 99.7 1.809 1.814 0.005 8 1 no 0.081 0 0
1 18 GLN QB 41 no 100.0 97.3 0.437 0.449 0.012 15 9 no 0.546 0 1
1 18 GLN QE 19 no 95.0 69.3 2.156 3.113 0.957 23 15 no 0.536 0 1
1 18 GLN QG 82 yes 85.0 71.4 0.196 0.274 0.078 11 5 no 0.681 0 3
1 19 CYS QB 47 no 100.0 85.3 0.660 0.774 0.114 14 4 no 0.076 0 0
1 20 LYS QB 72 yes 100.0 99.3 1.864 1.878 0.013 11 2 no 0.109 0 0
1 20 LYS QG 90 yes 100.0 100.0 1.605 1.606 0.000 10 1 no 0.072 0 0
1 22 GLU QB 102 no 100.0 99.9 2.287 2.290 0.003 9 2 no 0.079 0 0
1 22 GLU QG 89 yes 100.0 98.8 0.672 0.681 0.008 10 1 no 0.087 0 0
1 23 LEU QB 32 no 100.0 99.3 3.388 3.410 0.022 16 3 no 0.089 0 0
1 23 LEU QD 30 no 90.0 93.2 7.812 8.386 0.574 17 7 yes 1.247 4 8
1 25 LEU QB 40 no 100.0 98.3 2.763 2.811 0.048 15 7 no 0.132 0 0
1 25 LEU QD 23 yes 100.0 94.9 8.298 8.740 0.442 19 9 no 0.129 0 0
1 26 PRO QB 131 yes 95.0 59.0 0.936 1.588 0.652 7 2 no 0.084 0 0
1 26 PRO QD 24 yes 100.0 85.2 0.368 0.432 0.064 19 13 no 0.094 0 0
1 26 PRO QG 96 yes 100.0 42.4 0.266 0.627 0.361 10 5 no 0.082 0 0
1 27 ASP QB 145 no 100.0 99.3 0.712 0.717 0.005 5 0 no 0.086 0 0
1 28 SER QB 151 no 90.0 82.9 0.080 0.097 0.017 4 0 no 0.448 0 0
1 29 VAL QG 9 yes 95.0 86.3 7.614 8.825 1.211 31 15 yes 1.962 7 10
1 30 VAL QG 7 no 100.0 100.0 19.094 19.102 0.007 31 7 no 0.109 0 0
1 32 ASP QB 88 no 90.0 97.9 0.482 0.492 0.010 10 1 no 0.368 0 0
1 33 LEU QB 53 no 100.0 99.3 0.395 0.397 0.003 13 3 no 0.093 0 0
1 33 LEU QD 13 no 40.0 9.4 0.093 0.988 0.895 28 9 yes 1.242 8 16
1 35 ASN QB 75 no 70.0 20.7 0.094 0.451 0.357 11 3 yes 2.162 2 3
1 35 ASN QD 71 no 80.0 27.2 0.017 0.062 0.045 11 2 no 0.597 0 2
1 36 PHE QB 104 no 100.0 96.6 0.285 0.295 0.010 9 3 no 0.076 0 0
1 39 ASP QB 160 no 10.0 24.4 0.000 0.001 0.001 3 0 no 0.086 0 0
1 41 TYR QB 146 no 90.0 29.7 0.069 0.234 0.165 5 1 no 0.478 0 0
1 42 VAL QG 45 yes 80.0 72.6 5.145 7.083 1.938 14 3 yes 2.462 11 16
1 43 MET QG 85 yes 75.0 78.9 0.877 1.111 0.234 10 0 yes 1.127 3 5
1 45 ASP QB 42 no 95.0 90.4 0.065 0.071 0.007 14 2 no 0.371 0 0
1 46 ARG QB 126 no 100.0 99.0 0.697 0.705 0.007 8 3 no 0.094 0 0
1 46 ARG QD 155 no 10.0 100.0 0.022 0.022 0.000 4 3 no 0.000 0 0
1 46 ARG QG 74 no 85.0 88.7 0.284 0.321 0.036 11 3 no 0.412 0 0
1 47 LEU QB 59 yes 95.0 98.1 0.251 0.256 0.005 13 7 no 0.178 0 0
1 47 LEU QD 12 no 75.0 63.7 10.358 16.259 5.901 29 20 yes 1.656 24 46
1 49 GLY QA 18 yes 100.0 99.2 0.946 0.953 0.007 23 5 no 0.082 0 0
1 50 CYS QB 50 yes 100.0 64.2 1.438 2.239 0.801 14 6 no 0.087 0 0
1 52 ILE QG 79 no 50.0 42.3 0.615 1.456 0.840 11 4 no 0.592 0 1
1 53 ASN QB 92 yes 85.0 94.9 2.820 2.970 0.150 10 2 yes 1.096 1 4
1 53 ASN QD 49 no 30.0 61.0 0.511 0.837 0.326 14 5 yes 1.219 2 8
1 54 CYS QB 103 no 100.0 99.3 0.057 0.057 0.000 9 3 no 0.376 0 0
1 55 LEU QB 81 no 95.0 98.2 0.149 0.152 0.003 11 5 no 0.080 0 0
1 55 LEU QD 11 no 55.0 6.8 0.411 6.071 5.660 29 8 yes 1.967 44 81
1 58 LYS QB 78 yes 100.0 99.1 1.486 1.499 0.013 11 4 no 0.037 0 0
1 58 LYS QD 107 yes 95.0 58.0 0.150 0.258 0.108 9 4 yes 1.113 1 3
1 58 LYS QE 135 no 55.0 89.4 0.864 0.967 0.102 7 6 no 0.892 0 3
1 58 LYS QG 73 yes 100.0 98.5 0.773 0.785 0.012 11 3 no 0.124 0 0
1 59 LEU QB 51 no 100.0 97.6 3.956 4.054 0.098 14 8 no 0.530 0 6
1 59 LEU QD 2 no 55.0 14.5 1.255 8.644 7.389 41 14 yes 2.533 34 90
1 60 ASP QB 139 yes 90.0 76.0 0.145 0.190 0.046 6 0 no 0.746 0 1
1 61 VAL QG 17 no 70.0 86.3 17.363 20.111 2.748 25 9 yes 2.529 108 186
1 62 VAL QG 15 no 75.0 58.1 6.052 10.408 4.356 26 7 yes 2.002 11 41
1 63 ASP QB 27 yes 100.0 28.7 0.310 1.078 0.768 18 9 no 0.084 0 0
1 64 PRO QB 159 yes 100.0 99.7 0.622 0.624 0.002 3 0 no 0.076 0 0
1 64 PRO QD 64 no 100.0 98.8 2.220 2.246 0.026 12 5 no 0.061 0 0
1 65 ASP QB 125 no 95.0 99.1 0.155 0.156 0.001 8 3 no 0.070 0 0
1 66 GLY QA 153 yes 100.0 99.9 0.438 0.438 0.000 4 1 no 0.050 0 0
1 67 ASN QB 124 no 100.0 100.0 1.085 1.085 0.000 8 3 no 0.060 0 0
1 67 ASN QD 39 no 100.0 98.7 1.123 1.138 0.015 15 5 no 0.088 0 0
1 68 LEU QB 20 no 100.0 93.0 2.215 2.382 0.167 21 13 no 0.530 0 6
1 68 LEU QD 1 no 50.0 1.4 0.172 11.879 11.708 54 25 yes 2.216 98 156
1 69 HIS QB 56 yes 95.0 83.2 2.593 3.118 0.525 13 6 yes 1.288 1 2
1 70 HIS QB 152 yes 75.0 56.5 0.647 1.145 0.499 4 1 no 0.479 0 0
1 71 GLY QA 158 no 100.0 100.0 0.357 0.357 0.000 3 0 no 0.000 0 0
1 72 ASN QB 35 no 100.0 99.4 4.310 4.335 0.025 16 6 no 0.157 0 0
1 72 ASN QD 58 no 100.0 96.5 0.287 0.297 0.010 13 7 no 0.089 0 0
1 74 LYS QB 99 no 100.0 99.6 1.955 1.963 0.008 9 1 no 0.105 0 0
1 75 ASP QB 123 no 100.0 99.3 0.232 0.234 0.002 8 3 no 0.084 0 0
1 76 PHE QB 25 yes 100.0 68.5 3.471 5.071 1.599 18 5 no 0.067 0 0
1 78 MET QB 130 yes 100.0 99.8 1.127 1.129 0.002 7 0 no 0.066 0 0
1 78 MET QG 29 yes 100.0 98.5 0.749 0.760 0.011 17 0 no 0.113 0 0
1 79 LYS QB 129 yes 95.0 88.5 0.714 0.807 0.093 7 0 yes 1.064 1 3
1 80 HIS QB 80 yes 95.0 75.5 0.411 0.544 0.133 11 5 no 0.080 0 0
1 81 GLY QA 148 no 95.0 99.4 0.455 0.457 0.003 5 3 no 0.078 0 0
1 83 ASP QB 70 yes 95.0 86.7 0.214 0.247 0.033 11 0 no 0.481 0 0
1 86 MET QB 31 yes 100.0 99.2 1.621 1.634 0.013 16 1 no 0.104 0 0
1 86 MET QG 52 yes 100.0 99.6 0.836 0.839 0.003 13 0 no 0.086 0 0
1 88 GLN QB 115 no 90.0 79.7 1.330 1.668 0.339 8 1 yes 1.804 2 2
1 88 GLN QE 38 no 90.0 95.1 2.010 2.112 0.103 15 5 no 0.766 0 1
1 89 GLN QB 26 no 100.0 87.0 0.726 0.834 0.108 18 7 no 0.079 0 0
1 89 GLN QE 36 no 80.0 79.9 0.085 0.107 0.022 16 7 no 0.267 0 0
1 89 GLN QG 54 yes 100.0 45.3 1.806 3.990 2.184 13 4 no 0.090 0 0
1 90 LEU QB 55 no 95.0 99.8 0.874 0.875 0.002 13 5 no 0.086 0 0
1 90 LEU QD 10 no 60.0 23.9 2.327 9.747 7.420 31 16 yes 2.459 20 52
1 91 VAL QG 16 yes 95.0 95.5 8.167 8.555 0.389 25 4 yes 1.183 3 8
1 92 ASP QB 110 yes 100.0 99.5 0.389 0.391 0.002 8 0 no 0.071 0 0
1 93 ILE QG 114 yes 100.0 99.8 1.258 1.261 0.003 8 1 no 0.100 0 0
1 95 HIS QB 138 no 100.0 99.6 0.241 0.242 0.001 6 0 no 0.067 0 0
1 96 GLY QA 150 yes 100.0 99.9 2.634 2.637 0.004 4 0 no 0.099 0 0
1 97 CYS QB 34 no 80.0 87.5 1.577 1.802 0.225 16 6 no 0.921 0 7
1 98 GLU QB 98 no 70.0 72.9 1.920 2.635 0.715 9 1 yes 1.496 16 45
1 98 GLU QG 37 no 70.0 82.1 1.772 2.158 0.386 15 5 yes 1.634 2 4
1 100 SER QB 109 no 80.0 99.0 0.630 0.636 0.006 8 0 no 0.090 0 0
1 102 PRO QB 149 yes 100.0 99.8 0.585 0.586 0.001 5 4 no 0.060 0 0
1 102 PRO QD 121 no 35.0 42.3 0.039 0.093 0.053 8 2 no 0.274 0 0
1 103 PRO QB 157 yes 100.0 99.6 1.548 1.554 0.006 3 0 no 0.082 0 0
1 103 PRO QD 132 yes 100.0 94.8 0.400 0.422 0.022 7 4 no 0.078 0 0
1 104 ASN QD 48 no 85.0 57.6 0.575 1.000 0.424 14 5 yes 1.978 3 7
1 105 ASP QB 137 no 55.0 35.2 0.368 1.047 0.679 6 0 yes 1.221 8 29
1 106 ASP QB 106 no 70.0 49.1 0.110 0.225 0.114 9 4 no 0.914 0 4
1 107 LYS QB 122 no 70.0 58.2 0.689 1.185 0.496 8 3 yes 1.342 6 9
1 107 LYS QG 120 no 65.0 66.0 0.607 0.920 0.313 8 2 yes 1.207 5 13
1 108 CYS QB 142 no 100.0 100.0 2.205 2.206 0.001 6 1 no 0.067 0 0
1 109 MET QB 134 yes 90.0 63.5 0.222 0.349 0.128 7 5 no 0.531 0 2
1 109 MET QG 143 no 50.0 2.9 0.010 0.330 0.321 6 2 no 0.547 0 1
1 110 LYS QG 162 no 40.0 50.4 0.066 0.130 0.065 3 1 no 0.914 0 2
1 112 ILE QG 105 yes 100.0 99.4 0.151 0.152 0.001 9 4 no 0.069 0 0
1 113 ASP QB 33 no 70.0 60.2 1.350 2.243 0.892 16 4 yes 1.615 8 16
1 114 VAL QG 3 yes 100.0 98.8 8.405 8.508 0.103 36 11 no 0.914 0 1
1 116 MET QB 44 no 100.0 93.5 0.457 0.489 0.032 14 3 no 0.823 0 4
1 116 MET QG 84 no 15.0 38.7 0.028 0.073 0.045 10 0 no 0.648 0 3
1 117 CYS QB 119 no 100.0 91.3 0.090 0.098 0.009 8 2 no 0.387 0 0
1 118 PHE QB 60 yes 100.0 99.8 2.080 2.084 0.004 12 0 no 0.087 0 0
1 119 LYS QE 136 no 60.0 65.6 0.480 0.733 0.252 6 0 yes 1.607 8 11
1 119 LYS QG 141 no 65.0 48.3 0.517 1.071 0.554 6 1 yes 1.641 5 8
1 121 GLU QB 87 no 25.0 66.7 0.295 0.442 0.147 10 1 no 0.996 0 4
1 121 GLU QG 97 no 75.0 30.6 0.069 0.227 0.158 9 0 yes 1.130 1 4
1 122 ILE QG 86 yes 85.0 93.1 1.486 1.595 0.110 10 1 no 0.996 0 3
1 123 HIS QB 128 yes 90.0 67.2 0.238 0.355 0.116 7 0 no 0.967 0 2
1 125 LEU QB 46 yes 100.0 99.5 1.544 1.552 0.007 14 4 no 0.081 0 0
1 125 LEU QD 4 no 100.0 96.0 9.961 10.378 0.416 36 15 yes 1.197 3 8
1 126 ASN QB 154 no 90.0 92.5 0.018 0.019 0.001 4 2 no 0.212 0 0
1 126 ASN QD 118 no 90.0 95.1 0.415 0.437 0.021 8 2 no 0.212 0 0
1 127 TRP QB 127 no 100.0 100.0 0.482 0.482 0.000 7 0 no 0.036 0 0
1 128 VAL QG 77 no 60.0 76.9 3.313 4.307 0.994 11 4 yes 2.495 24 51
1 129 PRO QB 66 yes 100.0 92.3 4.017 4.350 0.333 12 6 no 0.865 0 1
1 129 PRO QD 57 no 100.0 72.5 0.429 0.591 0.162 13 7 no 0.960 0 4
1 129 PRO QG 83 no 70.0 91.4 0.415 0.454 0.039 11 6 no 0.658 0 2
1 130 ASN QB 63 yes 100.0 99.8 2.483 2.489 0.006 12 4 no 0.089 0 0
1 130 ASN QD 28 no 100.0 97.8 4.182 4.276 0.094 18 11 no 0.081 0 0
1 132 ASP QB 93 no 95.0 90.4 1.662 1.839 0.177 10 3 no 0.838 0 1
1 133 LEU QB 65 yes 95.0 97.2 1.435 1.476 0.041 12 6 no 0.608 0 1
1 133 LEU QD 8 no 65.0 38.0 5.986 15.763 9.777 31 15 yes 2.396 41 80
1 134 VAL QG 6 no 95.0 97.9 17.680 18.062 0.382 32 8 no 0.960 0 4
1 136 GLY QA 95 yes 100.0 99.7 1.214 1.218 0.004 10 5 no 0.089 0 0
1 137 GLU QB 69 no 100.0 100.0 0.973 0.974 0.000 11 0 no 0.055 0 0
1 137 GLU QG 101 yes 100.0 97.3 1.078 1.108 0.030 9 2 no 0.099 0 0
1 138 VAL QG 21 yes 90.0 66.4 1.070 1.612 0.541 20 1 yes 1.855 2 7
1 139 LEU QB 62 no 100.0 96.5 2.720 2.820 0.100 12 4 no 0.084 0 0
1 139 LEU QD 5 no 65.0 33.4 1.738 5.197 3.460 33 11 yes 1.798 11 32
1 141 GLU QB 68 yes 95.0 94.1 0.223 0.237 0.014 11 0 no 0.453 0 0
1 141 GLU QG 91 no 55.0 13.9 0.451 3.239 2.789 10 2 yes 1.830 20 28
1 142 VAL QG 164 no 95.0 96.6 0.532 0.551 0.019 2 0 no 0.610 0 1
stop_
save_
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