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 |
|
|
431215 |
2jpn   |
15252 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jpn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 13.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 44.926
_Stereo_assign_list.Total_e_high_states 347.887
_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 4 MET QB 98 no 35.0 99.9 0.037 0.037 0.000 8 0 no 0.026 0 0
1 4 MET QG 117 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.123 0 0
1 5 LEU QD 112 no 85.0 97.4 1.237 1.270 0.032 4 0 no 0.252 0 0
1 10 GLN QB 79 no 100.0 99.8 1.825 1.829 0.003 12 6 no 0.095 0 0
1 10 GLN QE 96 no 25.0 65.7 0.003 0.005 0.002 9 7 no 0.127 0 0
1 10 GLN QG 78 no 100.0 90.8 0.895 0.986 0.091 12 5 no 0.375 0 0
1 11 PHE QB 44 no 100.0 99.3 2.965 2.985 0.021 19 7 no 0.190 0 0
1 11 PHE QD 77 no 95.0 95.1 10.300 10.827 0.526 12 5 yes 1.655 1 7
1 11 PHE QE 114 no 95.0 85.4 8.081 9.459 1.378 4 2 yes 2.133 7 20
1 12 LEU QB 67 no 85.0 96.5 1.168 1.211 0.043 14 5 no 0.393 0 0
1 12 LEU QD 17 no 100.0 98.6 20.987 21.275 0.287 26 11 yes 1.282 2 4
1 13 TYR QB 39 no 60.0 32.1 0.020 0.064 0.043 20 4 no 0.281 0 0
1 13 TYR QD 104 no 100.0 96.2 2.772 2.881 0.109 7 3 no 0.619 0 3
1 13 TYR QE 108 no 100.0 98.3 21.632 22.003 0.372 6 3 yes 1.020 1 8
1 14 GLU QB 109 no 90.0 81.5 0.046 0.057 0.011 5 0 no 0.205 0 0
1 14 GLU QG 116 no 25.0 92.8 0.053 0.058 0.004 3 0 no 0.174 0 0
1 16 SER QB 24 no 100.0 97.6 1.234 1.264 0.030 23 1 no 0.202 0 0
1 17 ILE QG 91 no 100.0 99.8 3.161 3.168 0.007 10 6 no 0.155 0 0
1 19 GLU QB 111 no 80.0 99.9 0.355 0.356 0.000 4 0 no 0.068 0 0
1 20 PHE QB 29 no 100.0 87.2 1.115 1.279 0.164 22 7 no 0.569 0 8
1 20 PHE QD 90 no 45.0 7.3 0.271 3.707 3.435 10 5 yes 1.633 22 29
1 20 PHE QE 110 no 45.0 52.0 5.046 9.698 4.652 5 2 yes 4.124 18 33
1 21 MET QB 34 no 100.0 100.0 0.057 0.057 0.000 21 5 no 0.000 0 0
1 21 MET QG 31 no 100.0 99.2 4.887 4.927 0.040 22 9 no 0.190 0 0
1 22 GLY QA 74 no 100.0 99.0 4.907 4.956 0.048 12 1 no 0.290 0 0
1 23 LYS QB 14 no 95.0 97.4 2.925 3.004 0.080 29 13 no 0.325 0 0
1 23 LYS QD 38 no 95.0 79.2 4.066 5.134 1.068 21 13 yes 2.234 7 9
1 23 LYS QE 56 no 100.0 54.5 1.871 3.432 1.561 17 11 yes 2.009 9 16
1 23 LYS QG 45 no 95.0 42.9 0.094 0.220 0.126 19 9 no 0.364 0 0
1 24 ILE QG 9 no 80.0 86.6 1.018 1.175 0.157 33 6 no 0.326 0 0
1 26 SER QB 65 no 35.0 93.3 0.076 0.082 0.005 14 2 no 0.146 0 0
1 27 CYS QB 5 no 100.0 94.5 2.770 2.931 0.161 42 13 no 0.389 0 0
1 28 GLN QB 73 no 95.0 94.8 0.192 0.202 0.011 13 7 no 0.242 0 0
1 28 GLN QE 62 no 100.0 99.3 0.901 0.908 0.007 16 11 no 0.191 0 0
1 28 GLN QG 10 no 100.0 95.6 0.442 0.463 0.020 32 14 no 0.266 0 0
1 30 LEU QB 30 no 100.0 98.7 3.113 3.153 0.040 22 8 no 0.157 0 0
1 30 LEU QD 3 no 100.0 98.9 28.730 29.048 0.318 61 27 no 0.292 0 0
1 31 GLU QB 21 no 100.0 94.0 2.608 2.774 0.165 24 7 no 0.323 0 0
1 31 GLU QG 72 no 100.0 92.7 2.233 2.408 0.175 13 6 no 0.323 0 0
1 32 GLY QA 6 no 100.0 95.8 3.351 3.499 0.147 40 16 no 0.347 0 0
1 33 LEU QB 8 no 100.0 70.1 0.476 0.679 0.203 34 14 no 0.309 0 0
1 33 LEU QD 48 no 100.0 98.5 2.786 2.828 0.042 18 6 no 0.224 0 0
1 34 GLU QB 40 no 100.0 98.8 7.870 7.963 0.093 20 6 no 0.309 0 0
1 34 GLU QG 26 no 100.0 95.0 2.657 2.799 0.141 23 10 no 0.328 0 0
1 35 GLU QB 80 no 95.0 99.1 1.760 1.776 0.015 12 8 no 0.389 0 0
1 35 GLU QG 41 no 95.0 96.6 1.002 1.037 0.035 20 10 no 0.389 0 0
1 36 LEU QB 18 no 100.0 91.9 1.638 1.783 0.145 25 6 no 0.257 0 0
1 36 LEU QD 49 no 100.0 92.9 1.108 1.192 0.084 18 9 no 0.293 0 0
1 37 GLU QB 47 no 100.0 79.2 0.656 0.828 0.172 18 5 no 0.379 0 0
1 37 GLU QG 53 no 100.0 98.3 4.468 4.546 0.078 17 8 no 0.334 0 0
1 39 TYR QB 64 no 100.0 99.9 4.153 4.156 0.004 15 2 no 0.083 0 0
1 39 TYR QD 107 no 50.0 4.5 0.006 0.123 0.118 6 1 no 0.474 0 0
1 39 TYR QE 103 no 50.0 7.5 0.520 6.962 6.442 7 2 yes 3.429 20 20
1 40 TYR QB 20 no 100.0 98.6 3.688 3.741 0.052 24 7 no 0.279 0 0
1 40 TYR QD 54 no 85.0 50.2 4.718 9.406 4.688 17 10 yes 1.782 11 19
1 40 TYR QE 55 no 70.0 24.5 1.758 7.183 5.425 17 11 yes 1.131 13 46
1 41 LYS QB 52 no 100.0 99.5 2.000 2.010 0.009 17 6 no 0.040 0 0
1 41 LYS QD 113 no 90.0 61.1 0.029 0.048 0.019 4 2 no 0.256 0 0
1 41 LYS QE 51 no 100.0 98.7 4.263 4.319 0.056 18 12 no 0.189 0 0
1 41 LYS QG 22 no 100.0 78.0 3.314 4.250 0.936 24 14 yes 1.538 3 18
1 42 LYS QB 83 no 100.0 85.2 0.660 0.775 0.115 11 4 no 0.267 0 0
1 42 LYS QD 95 no 100.0 99.2 0.784 0.790 0.007 9 4 no 0.106 0 0
1 42 LYS QE 99 no 100.0 98.8 2.211 2.239 0.028 8 7 no 0.159 0 0
1 42 LYS QG 61 no 100.0 99.8 1.130 1.132 0.003 16 6 no 0.089 0 0
1 43 ARG QB 63 no 95.0 93.9 0.202 0.215 0.013 15 1 no 0.161 0 0
1 43 ARG QG 94 no 100.0 98.7 3.459 3.506 0.047 9 1 no 0.270 0 0
1 44 VAL QG 4 no 85.0 82.4 1.560 1.893 0.333 48 14 yes 1.135 2 3
1 45 LYS QB 88 no 100.0 71.1 0.236 0.331 0.096 10 2 no 0.331 0 0
1 45 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 LYS QE 92 no 100.0 98.8 7.657 7.751 0.094 10 7 no 0.330 0 0
1 45 LYS QG 84 no 100.0 94.9 2.071 2.182 0.111 11 5 no 0.309 0 0
1 46 GLU QB 69 no 100.0 99.9 0.032 0.032 0.000 13 1 no 0.309 0 0
1 46 GLU QG 58 no 100.0 95.9 2.223 2.318 0.095 16 1 no 0.272 0 0
1 48 GLU QB 71 no 75.0 91.3 0.294 0.322 0.028 13 3 no 0.205 0 0
1 48 GLU QG 70 no 100.0 92.9 0.851 0.916 0.065 13 3 no 0.322 0 0
1 49 LEU QB 60 no 90.0 96.2 1.510 1.571 0.060 16 4 no 0.301 0 0
1 49 LEU QD 19 no 100.0 97.1 4.490 4.627 0.136 25 8 no 0.315 0 0
1 50 LYS QB 59 no 50.0 10.8 0.013 0.118 0.105 16 2 no 0.362 0 0
1 50 LYS QD 89 no 100.0 84.0 0.197 0.235 0.038 10 3 no 0.287 0 0
1 50 LYS QE 68 no 100.0 95.6 1.878 1.965 0.087 14 6 no 0.362 0 0
1 50 LYS QG 87 no 100.0 97.9 0.496 0.506 0.011 10 2 no 0.398 0 0
1 51 ASP QB 46 no 75.0 97.1 0.522 0.537 0.016 18 0 no 0.193 0 0
1 53 ASP QB 42 no 90.0 95.5 1.474 1.543 0.069 19 5 no 0.301 0 0
1 54 ASP QB 27 no 100.0 96.7 1.718 1.776 0.058 22 3 no 0.296 0 0
1 55 ILE QG 25 no 100.0 86.5 0.820 0.948 0.128 23 2 no 0.382 0 0
1 56 SER QB 13 no 100.0 98.9 4.524 4.573 0.049 29 4 no 0.316 0 0
1 57 VAL QG 2 no 95.0 76.4 3.876 5.072 1.195 61 20 yes 2.608 5 10
1 58 ARG QB 15 no 25.0 8.3 0.013 0.154 0.141 26 7 no 0.327 0 0
1 58 ARG QD 12 no 15.0 0.1 0.003 3.474 3.471 31 20 yes 2.721 18 32
1 58 ARG QG 50 no 95.0 22.6 0.800 3.545 2.744 18 10 yes 2.159 21 26
1 59 ASP QB 23 no 100.0 97.4 0.681 0.699 0.018 23 0 no 0.172 0 0
1 61 LEU QB 28 no 100.0 96.7 1.865 1.928 0.063 22 5 no 0.326 0 0
1 61 LEU QD 16 no 100.0 99.5 19.360 19.463 0.103 26 9 no 0.288 0 0
1 63 GLY QA 86 no 100.0 100.0 0.066 0.066 0.000 10 0 no 0.267 0 0
1 64 LYS QB 75 no 25.0 19.8 0.002 0.011 0.009 12 2 no 0.114 0 0
1 64 LYS QG 33 no 100.0 94.8 1.873 1.975 0.102 22 11 no 0.296 0 0
1 65 ARG QB 66 no 100.0 88.1 0.060 0.068 0.008 14 4 no 0.112 0 0
1 65 ARG QD 32 no 100.0 78.0 0.230 0.295 0.065 22 10 no 0.254 0 0
1 65 ARG QG 11 yes 100.0 69.6 0.119 0.170 0.052 31 17 no 0.250 0 0
1 67 GLU QB 37 no 100.0 98.9 9.821 9.933 0.112 21 7 no 0.292 0 0
1 67 GLU QG 35 no 100.0 79.0 0.777 0.984 0.207 21 6 no 0.301 0 0
1 68 LEU QB 7 no 100.0 98.5 1.123 1.140 0.017 34 12 no 0.143 0 0
1 68 LEU QD 1 no 100.0 92.6 3.321 3.588 0.267 79 37 no 0.288 0 0
1 69 GLU QB 43 no 80.0 16.8 0.049 0.293 0.243 19 6 no 0.280 0 0
1 69 GLU QG 36 no 100.0 99.1 1.491 1.504 0.014 21 7 no 0.124 0 0
1 70 ASP QB 102 no 55.0 57.0 0.042 0.074 0.032 7 0 no 0.279 0 0
1 71 SER QB 57 no 100.0 98.1 1.113 1.135 0.021 16 1 no 0.145 0 0
1 72 ASP QB 81 no 90.0 99.7 0.201 0.201 0.001 11 0 no 0.034 0 0
1 73 ASP QB 85 no 50.0 66.7 0.071 0.107 0.036 10 0 no 0.204 0 0
1 74 GLU QB 97 no 100.0 99.1 0.474 0.479 0.005 8 0 no 0.219 0 0
1 74 GLU QG 101 no 45.0 89.5 0.340 0.380 0.040 7 0 no 0.338 0 0
1 75 VAL QG 82 no 100.0 99.9 14.050 14.066 0.016 11 3 no 0.139 0 0
1 76 GLU QB 106 no 100.0 100.0 0.018 0.018 0.000 6 1 no 0.151 0 0
1 76 GLU QG 93 no 100.0 97.8 2.068 2.114 0.046 9 1 no 0.396 0 0
1 77 GLU QB 105 no 65.0 98.3 0.325 0.330 0.005 6 0 no 0.164 0 0
1 77 GLU QG 115 no 65.0 99.7 0.852 0.855 0.003 3 0 no 0.135 0 0
1 78 SER QB 100 no 80.0 99.7 0.339 0.340 0.001 7 0 no 0.086 0 0
1 79 PHE QB 76 no 45.0 100.0 0.207 0.207 0.000 12 3 no 0.032 0 0
1 79 PHE QD 118 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
stop_
save_
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