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 |
|
|
590271 |
2mp3   |
19962 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mp3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 9.3
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 16.3
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 17.422
_Stereo_assign_list.Total_e_high_states 100.404
_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 10 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QD 91 no 80.0 99.4 0.189 0.191 0.001 2 0 no 0.078 0 0
1 10 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QD 128 no 20.0 44.1 0.350 0.795 0.444 1 0 yes 1.013 1 3
1 16 LYS QE 88 no 80.0 99.6 2.323 2.334 0.010 2 0 no 0.164 0 0
1 16 LYS QG 127 no 100.0 82.7 0.016 0.019 0.003 1 0 no 0.309 0 0
1 17 GLY QA 87 no 100.0 79.9 0.491 0.615 0.124 2 0 no 0.362 0 0
1 18 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 GLN QB 85 no 100.0 94.8 0.970 1.023 0.053 2 0 no 0.309 0 0
1 22 GLN QG 125 yes 100.0 38.5 0.388 1.007 0.619 1 0 yes 0.813 0 5
1 23 GLY QA 32 no 100.0 81.7 0.099 0.121 0.022 4 0 no 0.368 0 0
1 24 ILE QG 47 no 100.0 59.2 0.366 0.619 0.253 3 0 yes 1.116 1 1
1 25 ILE QG 84 no 100.0 100.0 0.315 0.315 0.000 2 0 no 0.000 0 0
1 26 ASN QB 5 no 100.0 99.5 1.944 1.953 0.009 7 0 no 0.140 0 0
1 27 PHE QB 15 no 100.0 99.7 5.240 5.257 0.017 5 0 no 0.175 0 0
1 28 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 124 no 60.0 9.5 0.064 0.678 0.614 1 0 yes 0.852 0 5
1 29 GLN QB 82 no 100.0 0.0 0.000 0.036 0.036 2 0 no 0.298 0 0
1 29 GLN QG 123 yes 100.0 61.9 0.227 0.367 0.140 1 0 no 0.837 0 1
1 30 LYS QB 10 no 100.0 92.7 0.986 1.064 0.078 6 0 no 0.283 0 0
1 30 LYS QD 122 yes 80.0 80.7 0.374 0.463 0.089 1 0 no 0.668 0 1
1 30 LYS QG 121 no 80.0 74.9 0.052 0.070 0.018 1 0 no 0.328 0 0
1 31 GLU QB 31 no 100.0 99.0 0.873 0.881 0.009 4 0 no 0.110 0 0
1 31 GLU QG 120 no 100.0 65.2 0.687 1.054 0.367 1 0 yes 0.687 0 4
1 32 SER QB 30 no 100.0 98.9 6.165 6.234 0.068 4 0 no 0.221 0 0
1 33 ASN QB 46 yes 100.0 84.3 0.185 0.220 0.035 3 0 no 0.257 0 0
1 34 GLY QA 81 no 100.0 100.0 0.028 0.028 0.000 2 0 no 0.000 0 0
1 37 LYS QB 29 no 80.0 79.4 0.100 0.125 0.026 4 0 no 0.192 0 0
1 37 LYS QD 80 no 100.0 100.0 0.947 0.948 0.000 2 0 no 0.020 0 0
1 37 LYS QG 79 no 80.0 90.7 0.513 0.565 0.053 2 0 no 0.461 0 0
1 39 TRP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 SER QB 1 no 100.0 86.9 2.435 2.802 0.367 8 0 no 0.567 0 2
1 42 ILE QG 28 no 40.0 75.3 0.047 0.062 0.015 4 0 no 0.212 0 0
1 43 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LYS QD 77 no 60.0 61.7 0.634 1.028 0.394 2 0 yes 0.815 0 3
1 43 LYS QE 118 no 60.0 5.1 0.024 0.467 0.443 1 0 yes 0.945 0 3
1 44 GLY QA 76 no 100.0 100.0 0.016 0.016 0.000 2 0 no 0.138 0 0
1 45 LEU QB 75 no 100.0 100.0 2.094 2.094 0.000 2 0 no 0.000 0 0
1 47 GLU QB 44 no 100.0 99.0 1.860 1.878 0.018 3 0 no 0.145 0 0
1 47 GLU QG 117 yes 80.0 37.8 0.353 0.932 0.580 1 0 yes 0.999 0 3
1 48 GLY QA 14 no 100.0 97.6 2.075 2.125 0.050 5 0 no 0.274 0 0
1 49 LEU QB 43 no 80.0 57.6 1.079 1.873 0.794 3 0 yes 0.987 0 5
1 50 HIS QB 9 no 100.0 100.0 0.221 0.221 0.000 6 0 no 0.004 0 0
1 51 GLY QA 4 no 100.0 94.9 4.482 4.724 0.241 7 0 no 0.440 0 0
1 52 PHE QB 116 no 100.0 98.8 1.806 1.829 0.023 1 0 no 0.173 0 0
1 53 HIS QB 74 no 40.0 52.2 0.072 0.138 0.066 2 0 no 0.623 0 2
1 55 HIS QB 13 no 100.0 98.3 2.816 2.864 0.048 5 0 no 0.380 0 0
1 56 GLU QB 73 no 100.0 96.1 0.696 0.724 0.028 2 0 no 0.323 0 0
1 56 GLU QG 115 no 60.0 32.3 0.348 1.079 0.730 1 0 yes 1.698 2 4
1 57 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 GLY QA 72 no 100.0 99.7 0.520 0.522 0.002 2 0 no 0.091 0 0
1 59 ASP QB 42 yes 100.0 69.9 0.248 0.354 0.107 3 0 no 0.456 0 0
1 60 ASN QB 41 yes 100.0 56.1 0.327 0.583 0.256 3 0 no 0.711 0 2
1 63 GLY QA 27 no 100.0 99.8 0.369 0.369 0.001 4 0 no 0.049 0 0
1 64 CYS QB 71 no 100.0 100.0 0.424 0.424 0.000 2 0 no 0.004 0 0
1 66 SER QB 113 no 20.0 99.9 0.030 0.030 0.000 1 0 no 0.015 0 0
1 68 GLY QA 70 no 100.0 99.5 0.428 0.430 0.002 2 0 no 0.101 0 0
1 70 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 PHE QB 39 no 80.0 13.7 0.028 0.202 0.174 3 0 no 0.657 0 1
1 72 ASN QB 26 no 60.0 99.1 0.082 0.082 0.001 4 0 no 0.054 0 0
1 74 LEU QB 69 yes 100.0 26.8 0.268 0.999 0.731 2 0 yes 0.812 0 7
1 75 SER QB 68 no 60.0 12.6 0.032 0.257 0.224 2 0 no 0.927 0 1
1 76 ARG QB 25 no 80.0 33.9 0.328 0.967 0.639 4 0 yes 0.767 0 7
1 76 ARG QD 67 no 60.0 99.7 0.793 0.796 0.003 2 0 no 0.117 0 0
1 76 ARG QG 38 no 100.0 99.0 1.353 1.367 0.014 3 0 no 0.256 0 0
1 77 LYS QB 66 no 100.0 99.7 1.755 1.759 0.005 2 0 no 0.110 0 0
1 77 LYS QD 65 no 100.0 99.3 1.992 2.007 0.015 2 0 no 0.264 0 0
1 77 LYS QE 112 yes 100.0 45.5 0.633 1.391 0.758 1 0 yes 1.417 1 4
1 77 LYS QG 111 yes 80.0 97.7 0.143 0.147 0.003 1 0 no 0.129 0 0
1 78 HIS QB 64 no 100.0 78.2 0.049 0.063 0.014 2 0 no 0.261 0 0
1 79 GLY QA 63 no 80.0 86.7 0.145 0.167 0.022 2 0 no 0.209 0 0
1 80 GLY QA 110 no 80.0 96.9 2.523 2.605 0.081 1 0 no 0.458 0 0
1 82 LYS QD 37 no 100.0 87.4 2.705 3.094 0.388 3 0 yes 1.088 1 2
1 82 LYS QG 109 no 60.0 72.5 0.441 0.608 0.167 1 0 no 0.720 0 1
1 83 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 GLU QB 107 no 100.0 41.3 0.015 0.036 0.021 1 0 no 0.196 0 0
1 84 GLU QG 24 no 100.0 93.6 0.030 0.032 0.002 4 0 no 0.050 0 0
1 85 GLU QB 23 no 80.0 96.4 0.237 0.245 0.009 4 0 no 0.187 0 0
1 85 GLU QG 62 no 80.0 65.9 0.709 1.076 0.367 2 0 yes 1.181 1 2
1 86 ARG QB 22 no 100.0 99.9 0.535 0.536 0.001 4 0 no 0.050 0 0
1 86 ARG QD 106 no 80.0 67.3 0.124 0.184 0.060 1 0 no 0.548 0 1
1 86 ARG QG 61 no 60.0 15.5 0.033 0.214 0.181 2 0 no 0.601 0 2
1 87 HIS QB 8 no 100.0 77.6 0.928 1.196 0.268 6 0 no 0.360 0 0
1 89 GLY QA 7 no 80.0 91.2 0.894 0.981 0.087 6 0 no 0.359 0 0
1 90 ASP QB 60 no 100.0 64.0 0.572 0.894 0.322 2 0 yes 0.704 0 3
1 91 LEU QB 105 no 20.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 GLY QA 6 no 100.0 97.5 2.590 2.655 0.065 6 0 no 0.340 0 0
1 93 ASN QB 3 yes 80.0 30.1 1.009 3.351 2.343 7 0 yes 1.716 5 6
1 97 ASP QB 59 no 100.0 0.0 0.000 0.521 0.521 2 0 yes 0.902 0 6
1 98 LYS QB 58 no 80.0 100.0 0.079 0.079 0.000 2 0 no 0.000 0 0
1 98 LYS QD 104 no 100.0 98.2 0.549 0.559 0.010 1 0 no 0.220 0 0
1 98 LYS QG 57 no 60.0 100.0 0.187 0.187 0.000 2 0 no 0.000 0 0
1 99 ASP QB 21 no 100.0 72.6 0.532 0.732 0.200 4 0 no 0.542 0 1
1 100 GLY QA 36 no 20.0 95.7 0.704 0.735 0.031 3 0 no 0.296 0 0
1 103 ASP QB 56 no 80.0 92.3 2.096 2.271 0.174 2 0 no 0.829 0 1
1 105 SER QB 103 no 40.0 99.2 0.073 0.073 0.001 1 0 no 0.053 0 0
1 106 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 GLU QB 55 no 100.0 98.2 0.643 0.655 0.012 2 0 no 0.204 0 0
1 107 GLU QG 20 no 80.0 43.2 0.007 0.015 0.009 4 0 no 0.272 0 0
1 108 ASP QB 19 no 100.0 99.8 2.471 2.475 0.004 4 0 no 0.068 0 0
1 109 SER QB 18 no 100.0 99.9 0.889 0.890 0.001 4 0 no 0.059 0 0
1 111 ILE QG 54 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.213 0 0
1 112 SER QB 101 no 60.0 31.5 0.023 0.075 0.051 1 0 no 0.445 0 0
1 113 LEU QB 53 no 60.0 100.0 0.011 0.011 0.000 2 0 no 0.000 0 0
1 114 SER QB 12 no 60.0 22.5 0.061 0.271 0.210 5 0 no 0.498 0 0
1 115 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 ASP QB 17 no 100.0 99.0 1.790 1.809 0.019 4 0 no 0.134 0 0
1 117 HIS QB 11 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 118 CYS QB 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 121 GLY QA 2 no 100.0 90.6 0.068 0.075 0.007 7 0 no 0.157 0 0
1 122 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 ARG QD 95 yes 80.0 83.1 1.568 1.887 0.319 1 0 no 0.818 0 2
1 122 ARG QG 94 no 80.0 40.2 0.091 0.226 0.135 1 0 yes 0.570 0 3
1 124 LEU QB 52 no 80.0 100.0 0.124 0.124 0.000 2 0 no 0.000 0 0
1 127 HIS QB 51 no 100.0 0.0 0.000 0.144 0.144 2 0 no 0.604 0 1
1 128 GLU QB 16 no 40.0 26.3 0.054 0.206 0.152 4 0 no 0.814 0 2
1 128 GLU QG 93 no 60.0 18.6 0.177 0.956 0.779 1 0 yes 1.463 2 4
1 129 LYS QB 35 no 100.0 98.4 1.101 1.118 0.018 3 0 no 0.161 0 0
1 129 LYS QD 92 no 60.0 60.4 0.338 0.560 0.222 1 0 yes 1.053 1 1
1 129 LYS QG 50 no 100.0 96.8 0.058 0.060 0.002 2 0 no 0.356 0 0
1 131 ASP QB 49 no 40.0 5.4 0.007 0.135 0.128 2 0 no 0.591 0 2
1 132 ASP QB 34 no 100.0 96.4 1.037 1.076 0.039 3 0 no 0.429 0 0
stop_
save_
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