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 |
|
|
583943 |
2mhc   |
19625 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.950
_Stereo_assign_list.Total_e_high_states 256.144
_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 ARG QB 111 no 100.0 99.8 1.184 1.186 0.002 3 0 no 0.106 0 0
1 6 ARG QG 65 no 100.0 93.1 0.311 0.335 0.023 8 0 no 0.200 0 0
1 10 LEU QB 25 no 100.0 94.8 0.652 0.688 0.036 13 4 no 0.273 0 0
1 10 LEU QD 2 no 100.0 99.5 15.572 15.646 0.073 34 10 no 0.233 0 0
1 11 TYR QB 16 no 100.0 95.8 1.172 1.224 0.051 14 9 no 0.261 0 0
1 13 ARG QB 86 no 100.0 98.9 2.988 3.022 0.034 6 1 no 0.208 0 0
1 13 ARG QH1 91 no 100.0 98.0 2.303 2.349 0.046 6 3 no 0.254 0 0
1 14 LEU QB 31 no 100.0 98.1 1.218 1.242 0.024 12 4 no 0.216 0 0
1 17 ASP QB 110 no 100.0 99.5 0.454 0.456 0.002 3 0 no 0.152 0 0
1 18 ASP QB 49 no 100.0 98.3 2.326 2.365 0.040 9 0 no 0.227 0 0
1 19 ASP QB 104 no 50.0 99.5 0.157 0.158 0.001 4 0 no 0.082 0 0
1 20 LEU QB 96 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.018 0 0
1 22 GLY QA 118 no 50.0 86.7 0.023 0.027 0.004 1 1 no 0.170 0 0
1 25 ASN QB 43 no 80.0 97.7 0.260 0.266 0.006 10 2 no 0.164 0 0
1 25 ASN QD 58 no 100.0 99.8 2.652 2.656 0.004 9 3 no 0.170 0 0
1 26 SER QB 83 no 100.0 90.0 0.064 0.071 0.007 6 0 no 0.163 0 0
1 29 ASN QB 53 no 100.0 93.3 0.129 0.138 0.009 9 2 no 0.144 0 0
1 29 ASN QD 75 no 30.0 77.8 0.002 0.003 0.001 7 2 no 0.075 0 0
1 30 GLN QE 9 no 80.0 97.7 1.379 1.411 0.033 17 5 no 0.174 0 0
1 31 LYS QB 42 no 100.0 99.5 3.350 3.368 0.018 10 2 no 0.172 0 0
1 31 LYS QD 109 no 100.0 99.0 0.908 0.917 0.009 3 0 no 0.127 0 0
1 31 LYS QE 90 no 100.0 99.8 1.852 1.857 0.004 6 3 no 0.110 0 0
1 31 LYS QG 68 no 100.0 99.5 0.269 0.270 0.001 8 2 no 0.072 0 0
1 32 LYS QG 95 no 90.0 97.9 0.168 0.172 0.004 5 0 no 0.136 0 0
1 33 TYR QB 41 no 100.0 98.7 2.230 2.260 0.030 10 2 no 0.261 0 0
1 34 LEU QB 32 no 100.0 97.2 0.301 0.309 0.009 12 5 no 0.130 0 0
1 34 LEU QD 4 no 100.0 99.6 18.775 18.853 0.078 29 8 no 0.273 0 0
1 35 GLU QG 40 no 100.0 97.7 0.532 0.544 0.012 10 2 no 0.124 0 0
1 36 ASP QB 64 no 90.0 85.4 0.031 0.036 0.005 8 0 no 0.112 0 0
1 37 TYR QB 63 no 100.0 98.8 0.016 0.016 0.000 8 0 no 0.146 0 0
1 39 ARG QB 72 no 100.0 99.6 0.346 0.347 0.001 7 0 no 0.090 0 0
1 39 ARG QG 48 no 100.0 98.8 2.592 2.624 0.031 9 0 no 0.173 0 0
1 40 ARG QB 23 no 100.0 76.7 0.065 0.085 0.020 13 3 no 0.221 0 0
1 40 ARG QD 99 no 10.0 84.4 0.006 0.007 0.001 5 3 no 0.070 0 0
1 41 ASN QB 22 no 90.0 43.1 0.010 0.022 0.013 13 0 no 0.150 0 0
1 43 PHE QB 21 no 100.0 99.6 2.791 2.803 0.012 13 0 no 0.138 0 0
1 44 GLU QB 52 no 100.0 99.9 1.936 1.937 0.002 9 2 no 0.073 0 0
1 44 GLU QG 74 no 100.0 94.8 1.408 1.486 0.078 7 2 no 0.217 0 0
1 45 ASN QD 13 no 100.0 97.7 2.540 2.601 0.061 15 2 no 0.193 0 0
1 46 ILE QG 47 no 100.0 99.1 2.841 2.865 0.025 9 0 no 0.146 0 0
1 47 ARG QB 20 no 100.0 100.0 1.080 1.081 0.000 13 0 no 0.035 0 0
1 47 ARG QG 94 no 100.0 99.3 1.902 1.916 0.014 5 0 no 0.168 0 0
1 48 HIS QB 57 no 100.0 99.1 2.736 2.762 0.026 9 3 no 0.219 0 0
1 49 PHE QB 56 no 100.0 96.7 0.491 0.507 0.017 9 3 no 0.162 0 0
1 52 ASP QB 71 no 100.0 99.7 1.723 1.728 0.005 7 0 no 0.105 0 0
1 53 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 SER QB 113 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.031 0 0
1 56 GLY QA 114 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.017 0 0
1 57 VAL QG 33 no 100.0 100.0 3.830 3.831 0.001 12 6 no 0.071 0 0
1 58 ASN QB 106 no 40.0 99.1 0.070 0.071 0.001 4 2 no 0.059 0 0
1 58 ASN QD 77 no 60.0 78.9 0.055 0.069 0.015 7 3 no 0.173 0 0
1 59 PHE QB 55 no 100.0 99.6 1.873 1.881 0.008 9 3 no 0.154 0 0
1 60 ASN QB 88 no 100.0 100.0 0.081 0.081 0.000 6 2 no 0.000 0 0
1 60 ASN QD 45 no 100.0 99.9 2.970 2.975 0.004 10 5 no 0.107 0 0
1 61 ARG QB 85 no 100.0 100.0 0.005 0.005 0.000 6 1 no 0.102 0 0
1 61 ARG QG 44 no 90.0 71.8 0.071 0.098 0.028 10 3 no 0.174 0 0
1 62 PRO QB 112 no 100.0 100.0 1.126 1.126 0.000 3 1 no 0.000 0 0
1 62 PRO QD 97 no 100.0 99.5 2.386 2.397 0.011 5 1 no 0.138 0 0
1 62 PRO QG 82 no 100.0 83.8 0.016 0.019 0.003 6 0 no 0.165 0 0
1 63 GLY QA 84 no 100.0 97.6 0.005 0.006 0.000 6 1 no 0.127 0 0
1 64 PHE QB 54 no 60.0 90.8 0.007 0.007 0.001 9 3 no 0.067 0 0
1 66 SER QB 38 no 100.0 99.8 1.708 1.711 0.003 10 1 no 0.064 0 0
1 67 LEU QB 10 no 100.0 98.9 5.829 5.893 0.064 17 6 no 0.261 0 0
1 67 LEU QD 1 no 100.0 99.9 24.045 24.079 0.034 41 12 no 0.145 0 0
1 69 LYS QG 62 no 100.0 99.2 0.759 0.765 0.006 8 0 no 0.107 0 0
1 71 VAL QG 8 no 100.0 99.7 7.415 7.440 0.025 20 2 no 0.223 0 0
1 72 GLU QG 26 no 100.0 98.0 1.742 1.778 0.036 12 0 no 0.197 0 0
1 74 GLY QA 98 no 80.0 31.4 0.014 0.046 0.032 5 2 no 0.243 0 0
1 75 ASN QB 7 no 100.0 98.9 5.813 5.877 0.064 21 5 no 0.187 0 0
1 75 ASN QD 24 no 100.0 99.6 2.373 2.383 0.010 13 4 no 0.136 0 0
1 76 VAL QG 14 no 100.0 99.9 3.134 3.136 0.002 15 4 no 0.067 0 0
1 77 GLU QB 70 no 100.0 99.7 0.406 0.407 0.001 7 0 no 0.049 0 0
1 79 LEU QB 12 no 100.0 90.0 0.091 0.102 0.010 16 4 no 0.276 0 0
1 79 LEU QD 5 no 100.0 97.2 4.412 4.538 0.126 26 9 no 0.286 0 0
1 80 ILE QG 81 no 100.0 99.9 0.681 0.682 0.001 6 0 no 0.079 0 0
1 81 VAL QG 6 no 100.0 99.2 16.369 16.498 0.129 25 4 no 0.286 0 0
1 82 LYS QD 93 no 100.0 99.1 1.555 1.569 0.014 5 0 no 0.166 0 0
1 82 LYS QE 80 no 100.0 100.0 1.879 1.879 0.000 6 0 no 0.022 0 0
1 83 ASP QB 69 no 100.0 100.0 1.796 1.796 0.001 7 0 no 0.059 0 0
1 84 MET QG 19 no 100.0 99.8 1.064 1.066 0.002 13 0 no 0.077 0 0
1 85 SER QB 103 no 50.0 46.5 0.000 0.000 0.000 4 0 no 0.030 0 0
1 86 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 ARG QG 67 no 80.0 97.6 0.891 0.913 0.022 8 2 no 0.236 0 0
1 87 LEU QD 18 no 100.0 99.9 4.668 4.673 0.005 13 0 no 0.101 0 0
1 88 GLY QA 102 no 100.0 86.2 0.084 0.098 0.013 4 0 no 0.169 0 0
1 89 ARG QB 61 no 80.0 25.1 0.001 0.004 0.003 8 0 no 0.098 0 0
1 90 ASN QB 36 no 100.0 100.0 0.834 0.834 0.000 11 5 no 0.019 0 0
1 90 ASN QD 76 no 100.0 99.9 0.669 0.670 0.001 7 3 no 0.050 0 0
1 91 TYR QB 92 no 100.0 96.6 1.003 1.038 0.035 5 0 no 0.235 0 0
1 92 LEU QB 28 no 100.0 99.9 0.992 0.993 0.001 12 3 no 0.055 0 0
1 92 LEU QD 15 no 100.0 99.8 9.693 9.709 0.015 14 5 no 0.123 0 0
1 95 GLY QA 89 no 100.0 100.0 0.008 0.008 0.000 6 3 no 0.116 0 0
1 96 PHE QB 73 no 100.0 100.0 0.784 0.784 0.000 7 2 no 0.000 0 0
1 97 TYR QB 46 no 100.0 96.6 0.534 0.553 0.019 9 0 no 0.168 0 0
1 99 GLU QG 30 no 100.0 95.1 0.305 0.321 0.016 12 4 no 0.161 0 0
1 100 VAL QG 11 no 100.0 100.0 18.615 18.622 0.006 16 3 no 0.155 0 0
1 101 LEU QB 27 no 100.0 99.9 3.412 3.416 0.005 12 1 no 0.084 0 0
1 102 PHE QB 34 no 100.0 99.0 1.224 1.237 0.013 12 7 no 0.097 0 0
1 103 PRO QB 115 no 100.0 100.0 0.014 0.014 0.000 2 0 no 0.157 0 0
1 103 PRO QD 39 no 90.0 47.0 0.030 0.065 0.034 10 2 no 0.149 0 0
1 104 GLN QB 51 no 100.0 96.9 2.006 2.069 0.063 9 1 no 0.243 0 0
1 104 GLN QG 60 no 100.0 92.6 0.269 0.291 0.022 8 0 no 0.190 0 0
1 105 LYS QB 79 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.189 0 0
1 105 LYS QG 66 no 100.0 99.0 3.217 3.248 0.031 8 2 no 0.223 0 0
1 106 ASN QB 35 no 100.0 98.6 1.527 1.548 0.021 11 4 no 0.151 0 0
1 106 ASN QD 100 no 70.0 75.8 0.024 0.032 0.008 5 4 no 0.138 0 0
1 107 VAL QG 3 no 100.0 99.8 12.732 12.752 0.020 31 10 no 0.127 0 0
1 108 ARG QB 50 no 100.0 99.6 0.866 0.869 0.004 9 1 no 0.080 0 0
1 109 PHE QB 29 no 100.0 99.8 4.171 4.180 0.009 12 4 no 0.127 0 0
1 110 LEU QB 17 no 100.0 98.8 2.045 2.070 0.025 13 0 no 0.256 0 0
1 112 ILE QG 59 no 100.0 99.5 1.438 1.445 0.007 8 0 no 0.154 0 0
1 114 ASN QB 101 no 90.0 77.6 0.033 0.042 0.009 4 0 no 0.102 0 0
1 116 ILE QG 37 no 100.0 99.9 0.705 0.705 0.001 10 1 no 0.052 0 0
1 117 ASP QB 78 no 90.0 99.9 0.545 0.545 0.001 6 0 no 0.087 0 0
1 118 SER QB 108 no 70.0 99.5 0.484 0.486 0.002 3 0 no 0.131 0 0
1 119 ASN QB 87 no 100.0 99.0 2.950 2.979 0.029 6 2 no 0.213 0 0
1 119 ASN QD 105 no 100.0 96.0 0.022 0.023 0.001 4 2 no 0.154 0 0
1 120 ASN QB 107 no 70.0 92.4 0.069 0.075 0.006 3 0 no 0.086 0 0
stop_
save_
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