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 |
|
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437997 |
2k42   |
16824 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k42
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 145
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 17.9
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 17.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 61.624
_Stereo_assign_list.Total_e_high_states 135.200
_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 SER QB 141 no 85.0 61.3 0.013 0.022 0.008 1 0 no 0.237 0 0
1 5 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 PHE QB 72 no 50.0 41.6 0.013 0.031 0.018 6 0 no 0.266 0 0
1 6 PHE QD 84 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 7 LYS QB 119 no 70.0 25.9 0.003 0.011 0.008 2 0 no 0.173 0 0
1 7 LYS QE 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 HIS QB 80 no 85.0 60.8 0.003 0.005 0.002 5 0 no 0.169 0 0
1 9 VAL QG 107 no 40.0 32.1 0.110 0.342 0.232 3 1 no 0.758 0 9
1 10 SER QB 139 yes 85.0 99.7 0.465 0.466 0.002 1 0 no 0.145 0 0
1 11 HIS QB 118 no 85.0 81.8 0.100 0.122 0.022 2 0 no 0.388 0 0
1 12 VAL QG 27 no 70.0 17.3 0.279 1.616 1.336 13 6 yes 1.638 7 19
1 13 GLY QA 49 yes 100.0 99.9 0.150 0.150 0.000 9 1 no 0.059 0 0
1 14 TRP QB 33 no 100.0 9.1 0.000 0.003 0.002 11 1 no 0.149 0 0
1 15 ASP QB 56 no 50.0 55.3 0.156 0.281 0.126 8 3 no 0.633 0 3
1 16 PRO QD 29 no 100.0 93.7 1.827 1.951 0.124 12 3 no 0.633 0 3
1 17 GLN QE 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 ASN QB 58 yes 80.0 70.9 0.160 0.225 0.066 8 4 no 0.563 0 4
1 18 ASN QD 64 yes 95.0 99.3 0.147 0.148 0.001 7 3 no 0.121 0 0
1 19 GLY QA 39 no 95.0 97.2 0.072 0.074 0.002 10 0 no 0.571 0 2
1 20 PHE QB 76 no 100.0 100.0 0.086 0.086 0.000 6 3 no 0.000 0 0
1 21 ASP QB 83 no 60.0 75.5 0.032 0.042 0.010 5 1 no 0.293 0 0
1 22 VAL QG 12 no 75.0 63.2 3.728 5.901 2.173 18 9 yes 1.909 11 27
1 23 ASN QD 60 no 55.0 72.5 0.610 0.841 0.231 7 2 yes 1.940 1 2
1 24 ASN QB 45 yes 85.0 88.1 0.108 0.123 0.015 10 4 no 0.330 0 0
1 24 ASN QD 67 no 20.0 2.0 0.005 0.236 0.231 7 5 no 0.487 0 0
1 25 LEU QB 25 yes 90.0 99.0 1.739 1.755 0.017 13 3 no 0.279 0 0
1 25 LEU QD 8 no 85.0 68.9 1.036 1.504 0.468 24 12 yes 1.436 3 5
1 26 ASP QB 55 no 20.0 19.9 0.001 0.003 0.002 8 3 no 0.066 0 0
1 27 PRO QB 145 no 90.0 100.0 0.181 0.181 0.000 1 1 no 0.000 0 0
1 27 PRO QD 59 no 100.0 99.8 0.447 0.448 0.001 7 0 no 0.056 0 0
1 27 PRO QG 138 yes 100.0 100.0 0.367 0.367 0.000 1 0 no 0.000 0 0
1 28 ASP QB 90 no 90.0 90.0 0.058 0.065 0.006 4 0 no 0.345 0 0
1 29 LEU QB 38 no 100.0 100.0 0.318 0.318 0.000 11 6 no 0.000 0 0
1 29 LEU QD 6 yes 75.0 59.7 5.273 8.839 3.566 35 13 yes 2.427 26 40
1 30 ARG QB 82 yes 95.0 91.9 0.421 0.458 0.037 5 1 no 0.567 0 2
1 30 ARG QD 127 no 75.0 29.6 0.055 0.186 0.131 2 1 no 0.888 0 7
1 30 ARG QG 97 no 40.0 8.5 0.007 0.085 0.078 4 2 no 0.607 0 5
1 31 SER QB 89 no 100.0 83.0 0.077 0.093 0.016 4 0 no 0.408 0 0
1 32 LEU QB 21 yes 95.0 92.9 0.369 0.397 0.028 15 5 no 0.280 0 0
1 32 LEU QD 4 no 65.0 53.8 5.782 10.754 4.972 40 17 yes 2.094 85 154
1 33 PHE QB 50 no 100.0 100.0 0.988 0.989 0.000 9 2 no 0.067 0 0
1 34 SER QB 88 no 75.0 10.2 0.094 0.923 0.828 4 0 yes 1.530 5 14
1 35 ARG QB 126 yes 100.0 100.0 0.331 0.331 0.000 2 1 no 0.043 0 0
1 35 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 35 ARG QG 42 no 60.0 34.2 0.066 0.192 0.126 10 2 no 0.485 0 0
1 37 GLY QA 48 no 55.0 28.2 0.344 1.217 0.874 9 1 yes 1.206 1 6
1 38 ILE QG 10 no 65.0 46.2 0.379 0.820 0.441 18 7 yes 1.107 5 18
1 39 SER QB 28 no 75.0 56.6 0.062 0.109 0.047 12 0 no 0.570 0 1
1 40 GLU QG 78 no 70.0 79.0 0.289 0.365 0.077 6 4 no 0.112 0 0
1 42 GLN QB 19 no 100.0 98.9 0.272 0.275 0.003 15 4 no 0.122 0 0
1 42 GLN QE 44 no 85.0 77.7 0.095 0.122 0.027 10 4 no 0.493 0 0
1 42 GLN QG 30 no 55.0 39.0 0.057 0.145 0.089 12 8 no 0.638 0 2
1 43 LEU QB 13 no 85.0 55.2 1.028 1.862 0.834 17 7 no 0.174 0 0
1 43 LEU QD 7 no 75.0 69.9 6.665 9.537 2.872 31 9 yes 2.031 23 37
1 45 ASP QB 41 no 45.0 71.2 0.191 0.269 0.078 10 1 no 0.859 0 10
1 47 GLU QG 91 yes 95.0 86.1 0.668 0.776 0.108 4 1 yes 1.202 1 1
1 49 SER QB 71 no 55.0 61.4 0.059 0.096 0.037 6 0 no 0.510 0 1
1 50 LYS QB 137 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.312 0 0
1 50 LYS QD 102 no 60.0 49.9 0.012 0.024 0.012 4 4 no 0.198 0 0
1 50 LYS QE 86 no 85.0 83.2 0.355 0.427 0.072 5 4 no 0.533 0 1
1 50 LYS QG 36 no 70.0 61.6 0.083 0.135 0.052 11 5 no 0.533 0 1
1 51 LEU QB 16 no 95.0 16.7 0.466 2.798 2.331 17 11 no 0.160 0 0
1 51 LEU QD 2 no 80.0 59.6 5.928 9.944 4.017 44 26 yes 2.853 20 23
1 52 ILE QG 15 no 100.0 31.3 0.122 0.391 0.268 17 10 no 0.233 0 0
1 53 TYR QB 32 yes 100.0 100.0 0.223 0.223 0.000 11 1 no 0.000 0 0
1 54 ASP QB 40 yes 100.0 100.0 0.119 0.119 0.000 10 1 no 0.000 0 0
1 55 PHE QB 20 no 100.0 84.8 0.278 0.328 0.050 15 5 no 0.031 0 0
1 56 ILE QG 26 no 100.0 100.0 0.356 0.356 0.000 13 4 no 0.000 0 0
1 57 GLU QB 63 yes 95.0 96.0 0.401 0.418 0.017 7 3 no 0.368 0 0
1 57 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 ASP QB 23 no 100.0 96.7 0.064 0.066 0.002 14 5 no 0.428 0 0
1 59 GLN QB 43 yes 100.0 52.5 0.829 1.580 0.750 10 4 no 0.313 0 0
1 59 GLN QE 14 no 60.0 49.0 0.006 0.012 0.006 17 9 no 0.428 0 0
1 59 GLN QG 24 yes 80.0 40.4 0.275 0.681 0.406 14 11 no 0.715 0 2
1 60 GLY QA 70 yes 100.0 99.9 0.482 0.483 0.000 6 0 no 0.061 0 0
1 61 GLY QA 31 no 100.0 98.7 0.368 0.373 0.005 11 0 no 0.153 0 0
1 62 LEU QB 35 no 95.0 82.9 0.256 0.309 0.053 11 3 no 0.210 0 0
1 62 LEU QD 18 no 50.0 33.3 0.474 1.425 0.951 16 12 yes 1.270 9 12
1 63 GLU QB 117 yes 95.0 93.3 0.508 0.545 0.036 2 0 no 0.853 0 1
1 63 GLU QG 124 no 75.0 89.3 0.034 0.038 0.004 2 1 no 0.824 0 1
1 65 VAL QG 9 no 60.0 33.3 2.901 8.719 5.818 21 13 yes 2.518 19 40
1 66 ARG QB 100 yes 95.0 89.9 0.212 0.236 0.024 4 3 no 0.464 0 0
1 66 ARG QD 77 no 50.0 27.6 0.129 0.467 0.338 6 4 yes 1.738 3 6
1 66 ARG QG 62 no 85.0 68.5 0.251 0.366 0.115 7 3 no 0.613 0 2
1 67 GLN QB 144 no 10.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 GLN QE 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 GLN QG 106 no 35.0 44.5 0.065 0.146 0.081 3 1 no 0.712 0 6
1 68 GLU QB 66 yes 100.0 99.5 1.661 1.670 0.009 7 5 no 0.292 0 0
1 68 GLU QG 105 no 65.0 63.0 0.369 0.586 0.217 3 1 no 0.784 0 6
1 69 MET QG 95 no 10.0 16.2 0.049 0.301 0.252 4 2 no 0.063 0 0
1 70 ARG QB 111 no 60.0 40.8 0.151 0.369 0.219 3 2 no 0.808 0 8
1 70 ARG QD 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 71 ARG QB 110 no 80.0 92.9 0.199 0.215 0.015 3 2 no 0.297 0 0
1 71 ARG QD 123 no 55.0 48.2 0.442 0.916 0.475 2 1 yes 1.751 6 8
1 71 ARG QG 116 no 55.0 64.6 0.384 0.595 0.210 2 0 no 0.783 0 9
2 3 MET QB 136 no 10.0 82.6 0.001 0.001 0.000 1 0 no 0.071 0 0
2 4 LEU QB 112 no 35.0 11.4 0.037 0.327 0.290 3 3 no 0.274 0 0
2 4 LEU QD 37 no 70.0 12.6 0.070 0.554 0.485 11 6 yes 1.190 1 9
2 5 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 PRO QD 57 yes 100.0 96.8 1.856 1.917 0.061 8 4 no 0.288 0 0
2 6 ASP QB 53 no 80.0 88.3 0.035 0.040 0.005 8 0 no 0.185 0 0
2 7 VAL QG 3 no 55.0 14.8 1.011 6.837 5.826 42 17 yes 2.063 34 97
2 9 GLN QB 135 no 60.0 79.6 0.214 0.269 0.055 1 0 yes 0.698 0 12
2 9 GLN QE 101 yes 100.0 100.0 0.106 0.106 0.000 4 4 no 0.000 0 0
2 9 GLN QG 109 no 35.0 96.6 0.110 0.113 0.004 3 2 no 0.199 0 0
2 10 ARG QB 51 no 100.0 62.8 0.407 0.648 0.241 9 4 no 0.876 0 7
2 10 ARG QD 65 no 60.0 64.9 0.012 0.018 0.006 7 4 no 0.204 0 0
2 10 ARG QG 52 no 65.0 47.6 0.410 0.862 0.452 9 7 yes 0.897 0 33
2 11 LEU QB 11 no 55.0 43.0 0.032 0.074 0.042 18 8 no 0.397 0 0
2 11 LEU QD 1 no 60.0 30.3 2.784 9.175 6.391 52 16 yes 2.659 60 97
2 12 MET QB 94 yes 100.0 100.0 0.248 0.248 0.000 4 2 no 0.000 0 0
2 12 MET QG 47 no 100.0 100.0 0.004 0.004 0.000 9 0 no 0.285 0 0
2 13 GLN QB 108 yes 90.0 77.8 0.518 0.666 0.148 3 2 yes 1.219 2 2
2 13 GLN QE 85 no 95.0 92.4 0.001 0.001 0.000 5 3 no 0.117 0 0
2 13 GLN QG 99 no 45.0 67.4 0.072 0.107 0.035 4 3 no 0.531 0 1
2 14 HIS QB 122 no 100.0 100.0 0.013 0.013 0.000 2 1 no 0.322 0 0
2 15 LEU QB 17 no 100.0 97.6 3.008 3.081 0.073 16 6 no 0.089 0 0
2 15 LEU QD 5 no 65.0 35.2 4.972 14.135 9.163 39 28 yes 2.307 51 65
2 17 GLU QB 54 no 60.0 53.8 0.582 1.082 0.500 8 1 yes 1.552 5 35
2 17 GLU QG 93 no 85.0 89.5 0.382 0.427 0.045 4 2 no 0.531 0 1
2 18 HIS QB 22 no 100.0 98.0 0.108 0.111 0.002 15 8 no 0.166 0 0
2 19 GLY QA 74 no 35.0 17.7 0.019 0.108 0.089 6 1 yes 1.013 1 2
2 20 ILE QG 34 no 65.0 21.2 0.037 0.173 0.136 11 3 no 0.611 0 2
2 21 GLN QB 79 no 85.0 98.7 0.096 0.098 0.001 5 0 no 0.128 0 0
2 21 GLN QE 129 no 25.0 64.5 0.149 0.231 0.082 2 2 no 0.824 0 1
2 21 GLN QG 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 22 PRO QB 73 yes 90.0 89.4 1.797 2.011 0.214 6 1 no 0.231 0 0
2 22 PRO QD 61 no 75.0 87.9 0.070 0.079 0.010 7 3 no 0.391 0 0
2 22 PRO QG 92 no 70.0 6.6 0.000 0.000 0.000 4 2 no 0.042 0 0
2 24 ARG QB 121 no 50.0 2.1 0.001 0.052 0.051 2 1 no 0.326 0 0
2 25 ASN QB 75 no 85.0 36.3 0.018 0.049 0.031 6 3 no 0.412 0 0
2 25 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 26 MET QB 87 no 10.0 69.4 0.000 0.000 0.000 4 0 no 0.030 0 0
2 26 MET QG 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 28 GLU QG 114 no 100.0 22.2 0.000 0.002 0.002 2 0 no 0.200 0 0
2 30 ILE QG 46 no 10.0 76.1 0.009 0.011 0.003 9 0 no 0.185 0 0
2 31 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 31 PRO QD 81 no 40.0 99.6 0.077 0.077 0.000 5 1 no 0.075 0 0
2 32 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 32 PRO QD 103 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.020 0 0
2 32 PRO QG 133 no 70.0 54.9 0.001 0.001 0.001 1 0 no 0.095 0 0
2 34 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 34 PRO QD 69 no 100.0 100.0 0.064 0.064 0.000 6 0 no 0.567 0 2
2 35 ASN QB 120 no 50.0 54.4 0.001 0.002 0.001 2 1 no 0.067 0 0
2 36 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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