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 |
|
|
559808 |
2m4n   |
19014 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 157
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 7.0
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 7.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 74.194
_Stereo_assign_list.Total_e_high_states 517.679
_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 140 no 100.0 100.0 0.006 0.006 0.000 3 2 no 0.174 0 0
1 3 PHE QD 111 no 75.0 64.6 7.890 12.218 4.328 6 4 yes 4.295 11 13
1 3 PHE QE 107 no 65.0 1.5 0.002 0.143 0.140 6 3 yes 1.095 1 2
1 5 GLY QA 131 yes 90.0 3.9 0.163 4.121 3.958 4 2 no 0.844 0 2
1 7 LEU QB 30 no 5.0 19.1 0.004 0.020 0.016 14 7 no 0.231 0 0
1 7 LEU QD 12 no 100.0 98.6 3.674 3.724 0.050 24 12 no 0.442 0 0
1 8 LYS QB 72 no 75.0 27.0 0.192 0.711 0.519 9 4 no 0.231 0 0
1 8 LYS QD 88 no 90.0 51.4 0.888 1.729 0.841 8 5 no 0.316 0 0
1 8 LYS QG 40 no 65.0 1.9 0.204 10.780 10.577 12 4 yes 4.072 20 20
1 9 VAL QG 6 no 100.0 89.6 9.944 11.096 1.152 33 9 no 0.344 0 0
1 10 TYR QB 44 no 100.0 0.0 0.000 8.354 8.354 12 6 yes 2.628 7 8
1 10 TYR QD 63 no 100.0 100.0 18.235 18.240 0.005 10 5 no 0.182 0 0
1 10 TYR QE 22 no 100.0 99.9 74.882 74.970 0.088 16 9 no 0.467 0 0
1 11 GLY QA 84 no 5.0 63.6 0.000 0.000 0.000 8 3 no 0.011 0 0
1 12 GLY QA 34 no 35.0 99.7 0.162 0.162 0.000 13 6 no 0.075 0 0
1 13 GLU QB 113 no 65.0 97.5 0.093 0.096 0.002 5 0 no 0.132 0 0
1 13 GLU QG 48 no 15.0 24.2 0.009 0.038 0.029 11 2 no 0.329 0 0
1 14 ILE QG 102 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.047 0 0
1 15 VAL QG 7 no 90.0 23.5 2.789 11.878 9.089 30 16 no 0.197 0 0
1 16 PRO QB 98 no 100.0 100.0 0.022 0.022 0.000 7 4 no 0.404 0 0
1 16 PRO QD 26 no 95.0 100.0 0.001 0.001 0.000 15 8 no 0.043 0 0
1 18 ARG QB 89 no 5.0 87.6 0.001 0.002 0.000 8 6 no 0.059 0 0
1 18 ARG QD 58 no 45.0 98.2 0.084 0.085 0.002 11 10 no 0.156 0 0
1 18 ARG QG 139 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.030 0 0
1 19 PRO QB 47 no 10.0 96.7 0.001 0.001 0.000 12 9 no 0.021 0 0
1 19 PRO QD 51 no 100.0 100.0 0.002 0.002 0.000 11 4 no 0.117 0 0
1 19 PRO QG 157 yes 100.0 52.9 1.362 2.572 1.210 1 1 no 0.000 0 0
1 20 TYR QB 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 TYR QD 46 yes 75.0 56.5 13.790 24.390 10.600 12 7 yes 2.948 33 40
1 20 TYR QE 110 yes 75.0 65.4 10.810 16.530 5.720 6 4 yes 3.190 14 23
1 21 VAL QG 9 no 90.0 54.1 0.851 1.572 0.721 27 13 no 0.156 0 0
1 22 SER QB 112 no 65.0 100.0 0.209 0.209 0.000 5 0 no 0.000 0 0
1 23 ILE QG 71 no 100.0 0.0 0.000 0.004 0.004 9 4 no 0.151 0 0
1 24 LEU QB 106 no 100.0 100.0 0.010 0.010 0.000 6 3 no 0.178 0 0
1 24 LEU QD 94 no 65.0 99.9 1.646 1.648 0.002 7 2 no 0.141 0 0
1 26 GLU QB 92 no 55.0 99.4 0.290 0.291 0.002 7 1 no 0.180 0 0
1 26 GLU QG 115 no 15.0 84.3 0.013 0.015 0.002 5 1 no 0.152 0 0
1 27 ILE QG 27 no 100.0 96.7 1.047 1.083 0.035 14 4 no 0.500 0 1
1 28 ASN QB 83 no 20.0 16.0 0.000 0.002 0.001 8 2 no 0.103 0 0
1 28 ASN QD 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.050 0 0
1 29 GLU QB 60 no 75.0 66.4 0.038 0.058 0.019 10 0 no 0.289 0 0
1 29 GLU QG 61 no 45.0 82.1 0.060 0.073 0.013 10 2 no 0.296 0 0
1 30 ASN QB 50 no 60.0 96.4 0.377 0.391 0.014 11 4 no 0.233 0 0
1 30 ASN QD 87 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.158 0 0
1 32 ASP QB 97 no 10.0 52.3 0.004 0.008 0.004 7 3 no 0.113 0 0
1 33 ARG QD 125 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.496 0 0
1 34 ILE QG 90 no 100.0 94.1 0.014 0.014 0.001 7 0 no 0.185 0 0
1 35 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 35 LEU QD 3 no 100.0 99.8 5.432 5.442 0.011 36 15 no 0.154 0 0
1 36 GLY QA 49 no 85.0 86.5 0.010 0.012 0.002 11 4 no 0.173 0 0
1 39 LEU QB 25 no 95.0 100.0 0.150 0.150 0.000 15 8 no 0.000 0 0
1 39 LEU QD 1 yes 100.0 64.5 5.667 8.780 3.113 41 21 no 0.098 0 0
1 40 GLU QG 91 no 50.0 96.4 0.252 0.262 0.010 7 1 no 0.252 0 0
1 41 LYS QB 39 no 95.0 96.7 0.011 0.012 0.000 12 4 no 0.086 0 0
1 41 LYS QD 101 no 100.0 100.0 0.033 0.033 0.000 6 1 no 0.355 0 0
1 41 LYS QE 38 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.113 0 0
1 41 LYS QG 24 no 90.0 98.4 0.743 0.756 0.012 15 7 no 0.158 0 0
1 42 TYR QB 21 no 100.0 100.0 0.008 0.008 0.000 16 9 no 0.000 0 0
1 42 TYR QD 14 yes 100.0 100.0 21.792 21.802 0.010 18 11 no 0.153 0 0
1 42 TYR QE 23 yes 100.0 100.0 46.920 46.922 0.002 16 12 no 0.150 0 0
1 43 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 64 no 100.0 100.0 0.000 0.000 0.000 10 7 no 0.063 0 0
1 44 LEU QD 11 no 65.0 13.6 0.248 1.821 1.573 25 14 no 0.290 0 0
1 45 GLU QB 79 no 65.0 96.1 0.159 0.166 0.006 8 1 no 0.275 0 0
1 45 GLU QG 124 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 HIS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 SER QB 45 no 100.0 99.8 3.692 3.699 0.008 12 7 no 0.162 0 0
1 48 LYS QE 36 no 5.0 0.0 0.000 0.007 0.007 13 9 no 0.153 0 0
1 48 LYS QG 18 no 100.0 94.5 0.051 0.054 0.003 17 10 no 0.526 0 2
1 49 ASP QB 123 no 20.0 54.4 0.001 0.003 0.001 4 0 no 0.082 0 0
1 50 ASP QB 86 no 30.0 99.0 0.427 0.431 0.004 8 4 no 0.162 0 0
1 51 PHE QB 16 no 100.0 91.9 0.579 0.630 0.051 17 9 no 0.343 0 0
1 51 PHE QD 13 yes 100.0 100.0 66.304 66.310 0.006 21 9 no 0.177 0 0
1 51 PHE QE 19 yes 100.0 100.0 29.288 29.289 0.001 17 11 no 0.101 0 0
1 52 ILE QG 74 no 55.0 100.0 0.010 0.010 0.000 9 5 no 0.000 0 0
1 53 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 53 LEU QD 5 no 100.0 99.9 0.181 0.181 0.000 34 10 no 0.041 0 0
1 54 VAL QG 2 no 100.0 100.0 11.011 11.015 0.005 37 20 no 0.101 0 0
1 55 GLU QB 70 no 30.0 98.8 0.200 0.203 0.002 9 3 no 0.147 0 0
1 55 GLU QG 31 no 100.0 96.0 1.966 2.048 0.082 14 10 no 0.399 0 0
1 56 VAL QG 4 no 100.0 99.2 9.764 9.841 0.078 35 12 no 0.519 0 1
1 58 ASN QB 76 no 70.0 58.4 0.103 0.177 0.074 9 7 no 0.487 0 0
1 58 ASN QD 109 no 100.0 45.9 0.050 0.109 0.059 6 4 no 0.487 0 0
1 60 ASP QB 126 no 90.0 95.3 1.470 1.542 0.073 4 1 no 0.747 0 1
1 62 ARG QB 77 no 30.0 85.0 0.220 0.258 0.039 8 0 no 0.580 0 1
1 62 ARG QG 82 no 100.0 91.6 1.351 1.475 0.124 8 2 no 0.570 0 2
1 63 LYS QG 66 no 100.0 2.4 0.001 0.057 0.055 9 2 no 0.424 0 0
1 64 SER QB 152 no 90.0 97.3 0.887 0.912 0.025 2 1 no 0.356 0 0
1 65 MET QG 122 no 5.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 66 SER QB 121 no 0.0 0.0 0.000 0.037 0.037 4 0 no 0.492 0 0
1 67 ASP QB 138 no 30.0 96.1 0.002 0.002 0.000 3 0 no 0.040 0 0
1 68 LEU QB 132 no 65.0 95.8 0.378 0.395 0.017 4 3 no 0.390 0 0
1 68 LEU QD 96 no 20.0 93.3 0.029 0.031 0.002 7 3 no 0.104 0 0
1 69 ARG QB 65 no 30.0 88.3 0.219 0.248 0.029 9 2 no 0.524 0 1
1 69 ARG QD 156 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 70 GLU QB 147 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ILE QG 54 no 65.0 85.4 0.220 0.258 0.038 11 5 no 0.346 0 0
1 72 ASP QB 137 no 5.0 68.4 0.001 0.001 0.000 3 0 no 0.074 0 0
1 73 GLY QA 32 no 10.0 58.3 0.006 0.010 0.004 13 5 no 0.100 0 0
1 74 ARG QB 85 no 65.0 49.7 0.007 0.014 0.007 8 4 no 0.242 0 0
1 74 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PRO QB 105 no 100.0 100.0 0.001 0.001 0.000 6 3 no 0.101 0 0
1 75 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 75 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ILE QG 78 no 100.0 99.9 2.191 2.193 0.002 8 1 no 0.089 0 0
1 77 PRO QB 73 no 100.0 99.5 0.937 0.941 0.004 9 5 no 0.161 0 0
1 77 PRO QD 81 no 100.0 100.0 0.003 0.003 0.000 8 2 no 0.118 0 0
1 77 PRO QG 119 no 80.0 10.0 0.006 0.057 0.052 4 0 no 0.377 0 0
1 78 PRO QB 57 no 90.0 99.0 0.879 0.887 0.009 11 6 no 0.178 0 0
1 78 PRO QD 28 no 100.0 100.0 0.005 0.005 0.000 14 5 no 0.150 0 0
1 78 PRO QG 136 no 100.0 96.4 0.330 0.342 0.012 3 0 no 0.157 0 0
1 80 GLU QG 59 no 15.0 89.0 0.222 0.250 0.028 10 0 no 0.400 0 0
1 81 CYS QB 116 no 75.0 28.1 1.209 4.309 3.100 5 3 yes 2.785 6 6
1 82 PRO QB 103 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.089 0 0
1 82 PRO QD 37 no 5.0 97.2 0.009 0.010 0.000 12 2 no 0.058 0 0
1 83 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 83 LEU QD 10 yes 100.0 64.8 1.068 1.647 0.580 25 10 yes 2.137 3 10
1 84 PHE QB 69 no 70.0 75.9 0.030 0.040 0.010 9 3 no 0.296 0 0
1 84 PHE QD 75 no 70.0 60.5 5.139 8.493 3.354 9 6 yes 2.743 15 16
1 84 PHE QE 128 no 70.0 67.2 3.471 5.169 1.697 4 2 yes 2.181 6 9
1 85 GLU QB 100 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.141 0 0
1 85 GLU QG 151 no 55.0 32.3 0.007 0.022 0.015 2 1 no 0.296 0 0
1 86 MET QB 93 no 40.0 87.9 0.382 0.434 0.052 7 2 no 0.000 0 0
1 86 MET QG 99 no 5.0 71.8 0.017 0.023 0.006 6 0 no 0.202 0 0
1 89 ARG QD 141 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 89 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 144 no 25.0 93.2 0.192 0.206 0.014 2 0 no 0.370 0 0
1 92 ASN QB 154 no 25.0 20.1 0.000 0.001 0.001 2 2 no 0.057 0 0
1 92 ASN QD 153 no 100.0 100.0 0.001 0.001 0.000 2 2 no 0.057 0 0
1 93 GLY QA 118 no 15.0 96.9 0.360 0.371 0.012 4 0 no 0.287 0 0
1 95 ASN QB 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 ASN QD 133 no 35.0 100.0 0.001 0.001 0.000 4 4 no 0.000 0 0
1 96 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PHE QB 80 no 70.0 72.0 0.058 0.080 0.022 8 2 no 0.289 0 0
1 97 PHE QD 68 no 65.0 49.3 0.687 1.395 0.708 9 3 yes 2.419 10 20
1 97 PHE QE 114 no 55.0 20.2 0.267 1.323 1.056 5 1 yes 2.199 6 12
1 98 ASP QB 117 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.090 0 0
1 99 SER QB 43 no 90.0 97.6 0.303 0.310 0.007 12 5 no 0.152 0 0
1 100 PHE QB 95 no 100.0 100.0 0.006 0.006 0.000 7 3 no 0.000 0 0
1 100 PHE QD 33 no 100.0 99.8 37.108 37.179 0.071 13 6 no 0.333 0 0
1 100 PHE QE 56 no 100.0 100.0 25.950 25.956 0.007 11 6 no 0.229 0 0
1 101 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 101 LEU QD 8 no 100.0 93.9 1.378 1.468 0.090 28 12 no 0.399 0 0
1 103 ILE QG 108 no 100.0 100.0 0.243 0.243 0.000 6 4 no 0.016 0 0
1 104 LYS QB 17 yes 100.0 89.7 0.131 0.146 0.015 17 10 no 0.453 0 0
1 104 LYS QD 42 no 75.0 88.6 0.707 0.799 0.091 12 5 no 0.478 0 0
1 104 LYS QE 41 no 15.0 42.0 0.010 0.025 0.014 12 5 no 0.419 0 0
1 104 LYS QG 52 no 90.0 93.0 0.002 0.002 0.000 11 5 no 0.177 0 0
1 105 ARG QB 67 no 40.0 96.9 0.005 0.005 0.000 9 3 no 0.054 0 0
1 105 ARG QG 127 no 15.0 51.0 0.001 0.001 0.001 4 2 no 0.101 0 0
1 106 LYS QB 20 no 90.0 81.5 0.007 0.008 0.002 16 8 no 0.164 0 0
1 106 LYS QE 150 no 50.0 99.5 0.331 0.332 0.002 2 1 no 0.152 0 0
1 106 LYS QG 35 no 100.0 0.0 0.000 0.005 0.005 13 7 no 0.193 0 0
1 107 PRO QB 104 no 0.0 0.0 0.000 0.021 0.021 6 3 no 0.460 0 0
1 107 PRO QD 15 no 75.0 86.5 0.216 0.250 0.034 17 9 no 0.408 0 0
1 108 HIS QB 142 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0
stop_
save_
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