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 |
|
|
423711 |
2fe9   |
6922 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fe9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 155
_Stereo_assign_list.Swap_count 48
_Stereo_assign_list.Swap_percentage 31.0
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 22.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 67.328
_Stereo_assign_list.Total_e_high_states 627.179
_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 2 ASN QD 155 yes 80.0 78.7 0.775 0.985 0.210 1 1 no 0.470 0 0
1 3 SER QB 139 no 75.0 48.3 0.411 0.852 0.441 4 1 yes 1.769 3 4
1 4 SER QB 136 no 50.0 40.9 0.506 1.237 0.731 5 1 yes 1.007 2 8
1 5 MET QB 147 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 5 MET QG 117 no 95.0 63.7 0.152 0.239 0.087 7 2 no 0.695 0 2
1 6 ASN QB 61 no 80.0 55.2 1.254 2.273 1.019 13 6 yes 1.630 6 8
1 6 ASN QD 123 no 85.0 73.1 9.028 12.347 3.319 7 6 yes 1.334 7 12
1 7 PRO QB 118 yes 100.0 99.8 0.512 0.513 0.001 7 3 no 0.000 0 0
1 7 PRO QD 64 yes 95.0 88.6 5.091 5.745 0.653 13 9 yes 1.349 1 1
1 7 PRO QG 111 no 100.0 99.9 0.005 0.005 0.000 8 5 no 0.222 0 0
1 8 LYS QB 127 yes 90.0 97.7 2.381 2.437 0.056 6 2 no 0.700 0 2
1 8 LYS QD 144 yes 95.0 91.4 0.740 0.810 0.070 4 3 yes 1.041 1 1
1 8 LYS QE 143 no 65.0 27.4 0.455 1.663 1.208 4 3 yes 1.489 10 13
1 8 LYS QG 137 yes 85.0 48.0 0.364 0.759 0.395 5 2 yes 1.297 2 13
1 9 SER QB 85 yes 75.0 42.7 0.362 0.849 0.486 10 3 no 0.843 0 10
1 10 LEU QB 32 no 100.0 100.0 0.191 0.191 0.000 17 4 no 0.000 0 0
1 10 LEU QD 12 no 65.0 99.5 0.275 0.277 0.001 22 6 no 0.250 0 0
1 12 ASP QB 60 yes 100.0 99.5 0.109 0.110 0.001 13 3 no 0.029 0 0
1 13 PRO QD 62 no 100.0 97.1 0.179 0.184 0.005 13 7 no 0.077 0 0
1 13 PRO QG 24 no 100.0 99.6 3.167 3.180 0.013 20 8 no 0.154 0 0
1 14 LYS QB 84 no 100.0 100.0 0.744 0.744 0.000 10 3 no 0.057 0 0
1 14 LYS QD 146 yes 85.0 79.5 2.607 3.279 0.672 3 0 yes 1.826 6 6
1 14 LYS QE 142 no 50.0 20.8 0.116 0.555 0.439 4 3 yes 1.002 1 11
1 14 LYS QG 148 yes 100.0 100.0 0.220 0.220 0.000 3 1 no 0.000 0 0
1 15 LEU QB 22 yes 100.0 93.8 0.389 0.415 0.026 20 7 no 0.183 0 0
1 15 LEU QD 1 no 100.0 96.6 24.493 25.357 0.865 39 19 no 0.647 0 2
1 16 LEU QB 9 no 100.0 100.0 2.418 2.418 0.000 24 5 no 0.000 0 0
1 16 LEU QD 2 no 100.0 100.0 4.613 4.613 0.000 36 11 no 0.000 0 0
1 17 LYS QB 83 yes 100.0 99.8 0.767 0.769 0.001 10 3 no 0.106 0 0
1 17 LYS QD 141 yes 100.0 100.0 0.783 0.783 0.000 4 3 no 0.028 0 0
1 17 LYS QE 122 no 65.0 96.6 0.107 0.110 0.004 7 4 no 0.890 0 3
1 17 LYS QG 71 no 65.0 8.0 0.005 0.062 0.057 12 3 no 0.094 0 0
1 18 ASN QB 17 no 100.0 98.6 0.791 0.802 0.011 22 12 no 0.185 0 0
1 18 ASN QD 46 no 100.0 99.2 0.858 0.864 0.006 15 10 no 0.185 0 0
1 19 ILE QG 67 no 100.0 95.5 0.167 0.175 0.008 12 1 no 0.115 0 0
1 20 PRO QB 102 yes 100.0 99.7 3.122 3.133 0.011 9 6 no 0.132 0 0
1 20 PRO QD 27 no 100.0 93.7 3.074 3.281 0.207 19 7 no 0.646 0 8
1 20 PRO QG 80 no 100.0 99.3 0.841 0.846 0.006 11 8 no 0.086 0 0
1 21 MET QB 19 no 100.0 66.0 6.058 9.175 3.117 21 15 no 0.132 0 0
1 21 MET QG 40 no 100.0 99.7 2.506 2.513 0.007 16 10 no 0.112 0 0
1 22 TRP QB 20 yes 100.0 98.3 0.638 0.649 0.011 20 3 no 0.128 0 0
1 23 LEU QB 59 no 100.0 88.6 0.092 0.104 0.012 13 3 no 0.265 0 0
1 23 LEU QD 7 no 100.0 99.5 12.523 12.590 0.067 27 10 no 0.265 0 0
1 24 LYS QB 39 no 75.0 2.5 0.013 0.515 0.502 16 10 yes 1.006 1 2
1 24 LYS QD 79 no 65.0 50.0 0.241 0.483 0.242 11 7 yes 1.050 1 10
1 24 LYS QE 101 yes 80.0 56.2 1.727 3.072 1.345 9 6 yes 1.659 7 10
1 24 LYS QG 56 no 60.0 4.5 0.039 0.851 0.812 14 7 yes 1.459 1 21
1 25 SER QB 130 no 75.0 10.2 0.061 0.594 0.533 6 3 yes 0.661 0 15
1 26 LEU QB 70 no 95.0 100.0 0.115 0.115 0.000 12 3 no 0.000 0 0
1 26 LEU QD 8 no 95.0 93.1 8.504 9.134 0.630 26 13 yes 2.145 4 5
1 27 ARG QB 121 no 5.0 100.0 0.006 0.006 0.000 7 4 no 0.000 0 0
1 27 ARG QD 120 yes 75.0 87.8 1.162 1.324 0.162 7 4 no 0.855 0 6
1 27 ARG QG 76 yes 75.0 69.5 1.591 2.289 0.698 11 4 yes 1.412 5 15
1 28 LEU QB 45 no 100.0 2.0 0.326 16.357 16.031 15 9 no 0.275 0 0
1 28 LEU QD 15 no 95.0 65.9 30.889 46.900 16.011 22 10 yes 1.419 5 6
1 29 HIS QB 66 no 100.0 99.4 1.843 1.855 0.012 12 1 no 0.139 0 0
1 30 LYS QB 52 no 70.0 19.6 0.076 0.387 0.311 14 6 no 0.635 0 4
1 30 LYS QD 133 no 95.0 72.4 0.261 0.361 0.100 6 4 no 0.708 0 2
1 30 LYS QE 63 no 45.0 2.4 0.012 0.480 0.468 13 9 yes 1.016 2 10
1 30 LYS QG 36 no 25.0 76.2 0.148 0.194 0.046 17 11 yes 1.237 1 1
1 31 TYR QB 25 yes 100.0 91.8 2.904 3.164 0.260 20 12 yes 1.522 1 5
1 31 TYR QD 47 yes 100.0 99.7 34.819 34.909 0.089 15 11 no 0.373 0 0
1 31 TYR QE 152 yes 100.0 99.1 6.888 6.948 0.060 2 1 no 0.000 0 0
1 32 SER QB 151 no 50.0 51.1 0.059 0.116 0.057 2 1 no 0.450 0 0
1 33 ASP QB 113 no 55.0 83.3 0.647 0.777 0.130 7 0 yes 1.154 11 11
1 35 LEU QB 77 no 100.0 100.0 0.094 0.094 0.000 11 5 no 0.381 0 0
1 35 LEU QD 3 no 100.0 97.2 22.841 23.490 0.650 33 16 no 0.264 0 0
1 36 SER QB 116 no 25.0 59.2 0.300 0.507 0.207 7 2 no 0.646 0 8
1 37 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 PRO QB 48 yes 100.0 98.4 0.403 0.410 0.007 14 4 no 0.103 0 0
1 39 PRO QD 38 no 100.0 99.7 2.805 2.813 0.009 16 7 no 0.115 0 0
1 39 PRO QG 44 no 100.0 93.2 0.186 0.200 0.014 15 6 no 0.127 0 0
1 40 TRP QB 41 no 100.0 100.0 0.924 0.924 0.000 15 1 no 0.000 0 0
1 41 ILE QG 96 no 100.0 86.0 2.271 2.641 0.370 9 3 yes 1.020 1 10
1 42 GLU QB 74 no 100.0 99.9 0.682 0.682 0.000 11 0 no 0.031 0 0
1 42 GLU QG 114 no 55.0 93.9 0.535 0.569 0.035 7 1 no 0.484 0 0
1 43 LEU QB 11 yes 100.0 82.0 2.801 3.415 0.614 22 5 no 0.102 0 0
1 43 LEU QD 18 no 100.0 99.9 7.257 7.262 0.005 21 6 no 0.099 0 0
1 44 ILE QG 23 yes 100.0 82.1 4.014 4.887 0.873 20 8 yes 1.337 6 6
1 45 TYR QB 82 yes 100.0 99.9 0.515 0.515 0.001 10 2 no 0.045 0 0
1 45 TYR QD 89 no 100.0 100.0 18.798 18.798 0.001 10 5 no 0.069 0 0
1 45 TYR QE 100 no 100.0 100.0 45.037 45.042 0.005 9 5 no 0.000 0 0
1 46 LEU QB 43 no 100.0 84.3 0.082 0.097 0.015 15 6 no 0.120 0 0
1 46 LEU QD 5 no 100.0 100.0 5.935 5.937 0.002 29 13 no 0.190 0 0
1 47 ASP QB 103 yes 100.0 99.6 0.243 0.244 0.001 8 0 no 0.058 0 0
1 48 ASP QB 109 no 55.0 16.6 0.047 0.282 0.235 8 2 no 0.675 0 8
1 49 GLU QB 108 no 100.0 98.8 0.082 0.083 0.001 8 2 no 0.035 0 0
1 49 GLU QG 110 yes 100.0 77.7 0.821 1.057 0.236 8 5 no 0.902 0 2
1 51 LEU QB 29 yes 100.0 98.5 1.127 1.144 0.018 18 6 no 0.850 0 1
1 51 LEU QD 75 no 80.0 85.8 1.644 1.916 0.272 11 2 yes 1.111 4 4
1 52 GLU QB 87 no 100.0 98.4 1.788 1.818 0.030 10 4 no 0.356 0 0
1 52 GLU QG 129 no 100.0 100.0 0.115 0.115 0.000 6 3 no 0.017 0 0
1 53 LYS QB 98 no 60.0 11.1 0.176 1.582 1.406 9 4 yes 1.621 3 3
1 53 LYS QD 150 no 90.0 99.4 0.058 0.059 0.000 2 0 no 0.706 0 2
1 53 LYS QE 132 yes 85.0 75.2 1.517 2.018 0.501 6 4 yes 1.134 1 5
1 53 LYS QG 119 yes 90.0 73.9 0.639 0.865 0.226 7 4 no 0.762 0 4
1 54 LYS QB 55 yes 95.0 97.7 0.811 0.830 0.019 14 7 no 0.553 0 1
1 54 LYS QD 99 no 60.0 60.1 0.461 0.767 0.306 9 5 no 0.916 0 8
1 54 LYS QE 26 yes 90.0 72.8 0.737 1.012 0.275 20 14 no 0.850 0 1
1 54 LYS QG 88 no 95.0 94.3 1.118 1.185 0.067 10 5 no 0.850 0 1
1 55 GLY QA 69 no 100.0 99.0 1.212 1.225 0.013 12 3 no 0.144 0 0
1 56 VAL QG 4 no 100.0 93.4 20.288 21.729 1.442 29 10 no 0.000 0 0
1 57 LEU QB 86 no 100.0 99.8 1.872 1.876 0.004 10 4 no 0.097 0 0
1 57 LEU QD 35 no 100.0 100.0 7.415 7.415 0.000 17 8 no 0.017 0 0
1 59 LEU QB 51 yes 100.0 100.0 0.590 0.590 0.000 14 5 no 0.000 0 0
1 59 LEU QD 34 no 100.0 87.9 3.795 4.317 0.522 17 8 no 0.423 0 0
1 60 GLY QA 105 no 100.0 71.2 0.406 0.571 0.165 8 1 yes 1.197 2 2
1 62 ARG QB 54 yes 95.0 64.0 0.151 0.236 0.085 14 7 no 0.850 0 1
1 62 ARG QD 33 yes 85.0 96.7 1.206 1.248 0.041 17 6 no 0.561 0 1
1 63 ARG QB 107 no 30.0 39.8 0.011 0.028 0.017 8 2 no 0.251 0 0
1 63 ARG QD 91 yes 85.0 48.1 0.293 0.609 0.316 10 6 yes 1.472 3 3
1 63 ARG QG 126 no 85.0 13.7 0.020 0.144 0.124 6 2 no 0.578 0 2
1 64 LYS QB 104 no 60.0 69.6 1.075 1.544 0.470 8 1 yes 1.424 12 24
1 64 LYS QD 154 no 55.0 48.2 0.134 0.277 0.144 1 1 no 0.422 0 0
1 64 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 LEU QB 58 no 100.0 99.9 0.060 0.060 0.000 13 3 no 0.032 0 0
1 65 LEU QD 14 no 100.0 96.3 13.934 14.475 0.542 22 10 yes 1.033 3 14
1 66 LEU QB 106 no 100.0 100.0 0.260 0.260 0.000 8 2 no 0.000 0 0
1 66 LEU QD 6 no 100.0 98.5 22.456 22.792 0.336 27 9 no 0.413 0 0
1 67 LYS QB 115 no 90.0 85.4 2.761 3.232 0.471 7 2 yes 1.399 1 11
1 67 LYS QD 149 no 90.0 74.5 0.065 0.087 0.022 3 2 no 0.432 0 0
1 67 LYS QE 131 no 65.0 30.2 0.142 0.470 0.328 6 4 no 0.798 0 1
1 67 LYS QG 97 no 65.0 57.9 0.426 0.736 0.310 9 4 yes 1.002 1 7
1 69 PHE QB 31 yes 100.0 99.8 2.095 2.099 0.004 17 4 no 0.074 0 0
1 69 PHE QD 92 no 100.0 100.0 10.632 10.633 0.001 9 2 no 0.052 0 0
1 69 PHE QE 112 no 100.0 99.9 12.560 12.568 0.007 8 6 no 0.099 0 0
1 70 GLY QA 57 no 100.0 98.5 0.773 0.785 0.012 13 0 no 0.150 0 0
1 71 ILE QG 65 no 100.0 100.0 0.821 0.821 0.000 12 0 no 0.017 0 0
1 72 VAL QG 21 no 100.0 100.0 4.101 4.101 0.000 20 6 no 0.000 0 0
1 73 ILE QG 37 yes 100.0 100.0 3.256 3.256 0.000 16 1 no 0.023 0 0
1 74 ASP QB 81 yes 100.0 99.9 1.502 1.504 0.002 10 0 no 0.077 0 0
1 75 TYR QB 13 no 100.0 99.5 0.818 0.822 0.004 22 10 no 0.069 0 0
1 75 TYR QD 73 no 100.0 100.0 12.059 12.061 0.003 12 7 no 0.092 0 0
1 75 TYR QE 140 no 100.0 100.0 13.578 13.581 0.003 4 3 no 0.234 0 0
1 76 LYS QB 42 no 50.0 9.6 0.047 0.489 0.442 15 6 no 0.494 0 0
1 76 LYS QD 95 yes 75.0 80.9 1.216 1.503 0.287 9 3 no 0.849 0 6
1 76 LYS QE 90 yes 80.0 69.0 1.683 2.439 0.756 10 6 yes 1.592 1 11
1 76 LYS QG 28 no 75.0 86.8 1.769 2.037 0.269 19 9 yes 1.174 3 5
1 77 GLU QB 68 no 100.0 98.7 2.233 2.262 0.029 12 3 no 0.238 0 0
1 77 GLU QG 50 no 75.0 76.2 0.519 0.680 0.162 14 5 no 0.484 0 0
1 78 ARG QB 49 yes 95.0 90.5 0.754 0.833 0.079 14 5 no 0.867 0 2
1 78 ARG QD 78 no 50.0 76.1 1.110 1.460 0.350 11 7 no 0.797 0 10
1 78 ARG QG 94 yes 100.0 93.3 0.545 0.585 0.039 9 3 no 0.297 0 0
1 79 ASP QB 124 no 65.0 3.0 0.001 0.019 0.019 6 0 no 0.245 0 0
1 80 LEU QB 53 no 95.0 83.8 0.075 0.090 0.015 14 7 no 0.299 0 0
1 80 LEU QD 16 no 100.0 98.5 2.524 2.562 0.038 22 12 no 0.514 0 1
1 81 ILE QG 30 yes 100.0 100.0 1.526 1.527 0.000 17 4 no 0.027 0 0
1 82 ASP QB 10 yes 100.0 99.8 2.659 2.665 0.006 24 8 no 0.110 0 0
1 83 ARG QB 135 yes 100.0 95.8 0.642 0.670 0.028 5 1 no 0.378 0 0
1 83 ARG QD 128 no 75.0 50.5 0.060 0.118 0.058 6 3 no 0.509 0 1
1 83 ARG QG 138 yes 100.0 99.9 2.509 2.511 0.002 4 1 no 0.119 0 0
1 84 SER QB 134 no 80.0 85.0 1.124 1.322 0.198 5 1 no 0.890 0 3
1 86 TYR QB 125 yes 100.0 98.1 0.293 0.299 0.006 6 2 no 0.082 0 0
1 86 TYR QD 93 no 100.0 100.0 30.252 30.258 0.006 9 3 no 0.082 0 0
1 86 TYR QE 72 no 100.0 99.9 54.466 54.500 0.034 12 4 no 0.087 0 0
stop_
save_
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