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 |
|
|
569055 |
2mct   |
19453 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mct
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 29.9
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 14.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.569
_Stereo_assign_list.Total_e_high_states 273.065
_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 PRO QB 76 yes 100.0 74.1 4.737 6.390 1.654 8 1 no 0.076 0 0
1 3 PRO QD 88 yes 100.0 99.7 2.391 2.399 0.008 7 0 no 0.082 0 0
1 4 ILE QG 119 no 100.0 92.5 0.050 0.054 0.004 4 0 no 0.325 0 0
1 5 LEU QB 82 no 35.0 51.6 0.320 0.621 0.300 8 6 no 0.716 0 8
1 5 LEU QD 44 no 50.0 24.2 2.365 9.774 7.410 11 4 yes 2.516 44 56
1 6 PRO QB 123 yes 100.0 98.2 0.427 0.435 0.008 4 2 no 0.103 0 0
1 6 PRO QD 19 no 100.0 91.0 2.065 2.269 0.204 15 7 no 0.716 0 8
1 6 PRO QG 95 no 90.0 90.9 0.017 0.019 0.002 7 4 no 0.257 0 0
1 7 LYS QB 5 yes 100.0 99.9 3.920 3.925 0.005 18 8 no 0.088 0 0
1 7 LYS QD 121 no 50.0 0.3 0.003 1.049 1.046 4 1 yes 1.510 10 14
1 7 LYS QE 113 no 65.0 39.5 0.636 1.611 0.975 5 3 yes 1.261 1 9
1 7 LYS QG 99 no 65.0 65.5 0.092 0.141 0.049 6 2 no 0.491 0 0
1 9 GLU QG 66 no 90.0 97.0 0.134 0.138 0.004 9 2 no 0.078 0 0
1 10 ASN QB 6 no 100.0 93.1 6.282 6.747 0.465 18 9 no 0.089 0 0
1 10 ASN QD 8 yes 100.0 80.1 2.991 3.733 0.743 17 6 yes 1.655 6 9
1 11 VAL QG 1 no 100.0 98.9 39.558 39.992 0.434 26 10 no 0.257 0 0
1 12 ASP QB 109 no 60.0 32.1 0.143 0.446 0.303 5 0 yes 1.148 3 6
1 13 SER QB 25 no 95.0 93.0 1.567 1.685 0.118 13 5 no 0.846 0 4
1 14 ILE QG 12 no 100.0 99.9 4.457 4.461 0.004 16 3 no 0.088 0 0
1 15 CYS QB 24 yes 90.0 87.0 1.411 1.622 0.211 13 5 yes 1.437 2 3
1 16 ILE QG 10 no 95.0 99.3 1.419 1.429 0.010 16 0 no 0.386 0 0
1 17 ASP QB 38 no 90.0 98.0 0.257 0.262 0.005 11 1 no 0.085 0 0
1 18 PHE QB 11 no 100.0 93.5 6.438 6.885 0.447 16 2 no 0.090 0 0
1 18 PHE QE 36 no 100.0 99.7 63.716 63.913 0.197 12 4 no 0.105 0 0
1 20 ASN QB 98 no 75.0 9.8 0.003 0.029 0.027 6 2 no 0.379 0 0
1 20 ASN QD 18 no 70.0 40.5 0.072 0.177 0.106 15 6 no 0.512 0 4
1 21 SER QB 124 no 45.0 43.5 0.020 0.045 0.025 3 0 no 0.648 0 2
1 22 ILE QG 47 yes 100.0 98.5 0.532 0.541 0.008 11 5 no 0.094 0 0
1 23 GLN QB 35 yes 100.0 98.7 1.329 1.347 0.018 12 4 no 0.110 0 0
1 23 GLN QE 69 yes 100.0 98.7 0.183 0.186 0.002 9 4 no 0.089 0 0
1 23 GLN QG 37 no 95.0 91.3 0.662 0.725 0.063 11 1 no 0.081 0 0
1 24 LYS QB 57 no 100.0 99.6 2.625 2.635 0.010 10 4 no 0.130 0 0
1 24 LYS QE 101 no 80.0 52.0 0.010 0.020 0.009 6 3 no 0.188 0 0
1 24 LYS QG 53 yes 100.0 98.2 0.468 0.476 0.008 10 2 no 0.098 0 0
1 25 ILE QG 42 no 95.0 86.6 0.815 0.941 0.126 11 3 no 0.100 0 0
1 27 ASP QB 56 no 80.0 80.0 0.460 0.575 0.115 10 4 no 0.846 0 4
1 28 ASP QB 75 no 80.0 96.2 0.060 0.062 0.002 8 0 no 0.349 0 0
1 30 GLU QB 125 no 100.0 87.0 2.793 3.211 0.418 3 1 no 0.089 0 0
1 31 SER QB 15 no 65.0 51.4 1.256 2.445 1.189 15 1 yes 1.701 15 40
1 33 GLN QE 120 no 65.0 98.7 0.115 0.116 0.001 4 1 no 0.103 0 0
1 33 GLN QG 32 yes 95.0 98.9 0.498 0.503 0.006 12 1 no 0.100 0 0
1 34 LYS QB 96 no 100.0 97.7 0.097 0.100 0.002 6 0 no 0.405 0 0
1 34 LYS QD 118 no 75.0 20.6 0.181 0.879 0.698 4 0 yes 1.757 5 6
1 34 LYS QG 30 no 80.0 49.9 0.018 0.036 0.018 12 0 no 0.345 0 0
1 35 ILE QG 50 yes 100.0 99.2 0.710 0.716 0.006 10 0 no 0.088 0 0
1 36 LEU QB 93 yes 100.0 99.7 1.120 1.123 0.003 7 2 no 0.075 0 0
1 36 LEU QD 80 no 35.0 70.0 1.291 1.843 0.552 8 2 yes 2.251 12 16
1 37 SER QB 108 no 65.0 48.2 0.064 0.132 0.068 5 0 yes 1.064 1 1
1 38 GLU QG 31 yes 90.0 83.8 1.011 1.206 0.196 12 1 yes 1.408 1 4
1 39 ILE QG 74 yes 100.0 99.7 1.562 1.566 0.004 8 0 no 0.076 0 0
1 42 GLY QA 16 no 100.0 99.1 0.448 0.452 0.004 15 3 no 0.104 0 0
1 43 LYS QB 130 no 60.0 47.0 0.083 0.176 0.093 2 0 no 0.867 0 1
1 43 LYS QG 90 no 70.0 55.5 0.070 0.125 0.056 7 1 no 0.769 0 1
1 44 ARG QG 49 no 60.0 56.6 1.064 1.880 0.816 10 0 yes 1.402 8 15
1 46 GLU QB 107 no 75.0 83.3 0.040 0.048 0.008 5 0 no 0.245 0 0
1 46 GLU QG 106 yes 90.0 93.5 0.221 0.237 0.015 5 0 no 0.457 0 0
1 47 LYS QB 40 no 100.0 97.5 0.446 0.457 0.012 11 2 no 0.107 0 0
1 47 LYS QE 81 no 65.0 50.2 0.053 0.105 0.052 8 4 no 0.483 0 0
1 47 LYS QG 22 yes 80.0 88.2 0.553 0.627 0.074 13 2 no 0.520 0 2
1 48 GLN QB 105 no 60.0 71.8 0.665 0.926 0.262 5 0 no 0.806 0 12
1 48 GLN QE 117 no 100.0 99.8 2.842 2.846 0.004 4 0 no 0.092 0 0
1 48 GLN QG 73 no 60.0 14.3 0.040 0.277 0.237 8 0 yes 1.060 1 6
1 49 SER QB 3 no 50.0 29.9 1.245 4.167 2.922 19 4 yes 2.518 20 52
1 50 ILE QG 110 no 70.0 99.2 0.132 0.133 0.001 5 1 no 0.076 0 0
1 51 GLN QB 68 no 100.0 96.1 0.169 0.176 0.007 9 3 no 0.081 0 0
1 51 GLN QE 27 no 70.0 63.2 1.667 2.639 0.972 13 7 yes 1.769 21 32
1 51 GLN QG 65 no 70.0 29.5 0.416 1.409 0.992 9 2 yes 1.108 2 12
1 53 TYR QB 129 yes 100.0 99.7 0.913 0.916 0.002 2 0 no 0.075 0 0
1 54 PRO QB 39 yes 100.0 99.2 0.874 0.882 0.007 11 2 no 0.101 0 0
1 54 PRO QG 14 yes 100.0 99.7 2.950 2.960 0.010 16 7 no 0.100 0 0
1 55 SER QB 92 no 85.0 80.8 2.299 2.844 0.545 7 2 no 0.799 0 3
1 57 GLU QB 133 no 20.0 21.2 0.028 0.133 0.104 1 0 no 0.851 0 4
1 57 GLU QG 132 no 45.0 14.5 0.022 0.155 0.132 1 0 no 0.712 0 5
1 58 GLU QB 128 yes 80.0 76.1 0.621 0.817 0.196 2 0 no 0.825 0 8
1 59 TYR QB 26 yes 100.0 99.8 0.922 0.924 0.002 13 6 no 0.086 0 0
1 60 GLY QA 72 no 90.0 93.0 0.029 0.031 0.002 8 0 no 0.484 0 0
1 62 ILE QG 29 no 100.0 99.7 1.457 1.461 0.005 12 0 no 0.085 0 0
1 63 ASN QB 62 yes 95.0 86.6 0.286 0.330 0.044 9 1 no 0.105 0 0
1 63 ASN QD 41 no 70.0 19.9 0.106 0.532 0.426 11 3 yes 1.147 2 9
1 64 ILE QG 34 no 100.0 93.1 1.068 1.148 0.080 12 3 no 0.069 0 0
1 65 GLU QB 87 no 90.0 97.8 0.169 0.173 0.004 7 0 no 0.078 0 0
1 66 ASN QB 28 yes 100.0 99.5 0.805 0.808 0.004 13 8 no 0.130 0 0
1 66 ASN QD 2 yes 95.0 91.3 0.970 1.063 0.093 24 6 yes 1.223 1 1
1 67 ASN QB 79 yes 100.0 97.4 0.128 0.131 0.003 8 2 no 0.091 0 0
1 67 ASN QD 20 no 100.0 99.7 2.867 2.875 0.008 15 10 no 0.090 0 0
1 68 GLY QA 127 no 65.0 3.7 0.001 0.016 0.015 2 0 no 0.403 0 0
1 69 GLY QA 104 no 75.0 88.4 0.011 0.013 0.001 5 0 no 0.105 0 0
1 70 MET QB 131 no 75.0 99.8 0.838 0.840 0.001 1 0 no 0.088 0 0
1 70 MET QG 86 yes 100.0 98.9 0.434 0.439 0.005 7 0 no 0.080 0 0
1 73 MET QB 85 no 75.0 84.3 0.065 0.077 0.012 7 0 no 0.592 0 4
1 73 MET QG 48 no 60.0 81.4 0.050 0.062 0.012 10 0 no 0.691 0 1
1 74 PHE QB 9 yes 100.0 84.0 1.372 1.633 0.262 17 7 no 0.782 0 1
1 75 TYR QB 13 yes 100.0 37.0 0.720 1.945 1.224 16 6 no 0.760 0 8
1 76 TYR QB 43 no 100.0 99.9 4.117 4.123 0.006 11 4 no 0.075 0 0
1 77 GLU QB 84 no 100.0 100.0 2.850 2.851 0.001 7 0 no 0.071 0 0
1 77 GLU QG 23 no 100.0 99.8 0.239 0.239 0.001 13 3 no 0.057 0 0
1 78 GLU QB 103 no 95.0 88.3 0.217 0.246 0.029 5 0 no 0.751 0 1
1 78 GLU QG 46 no 75.0 67.6 0.374 0.554 0.180 11 5 no 0.837 0 4
1 79 ASN QB 94 no 85.0 94.9 1.294 1.363 0.069 7 3 no 0.825 0 2
1 79 ASN QD 59 no 100.0 94.3 0.577 0.612 0.035 10 6 no 0.465 0 0
1 80 GLY QA 100 no 100.0 99.7 0.610 0.612 0.002 6 3 no 0.091 0 0
1 81 LYS QB 61 no 95.0 99.0 1.297 1.310 0.013 9 1 no 0.344 0 0
1 81 LYS QG 52 no 95.0 80.5 0.040 0.050 0.010 10 1 no 0.143 0 0
1 82 TYR QB 17 no 55.0 92.7 0.100 0.107 0.008 15 4 no 0.861 0 3
1 83 TYR QB 83 yes 100.0 99.9 2.236 2.237 0.001 7 0 no 0.067 0 0
1 84 ILE QG 55 yes 90.0 80.6 0.866 1.075 0.209 10 3 no 0.760 0 7
1 85 GLU QB 91 no 20.0 5.1 0.007 0.146 0.139 7 2 no 0.782 0 1
1 86 CYS QB 33 no 100.0 99.6 1.300 1.305 0.005 12 3 no 0.096 0 0
1 87 PRO QB 116 yes 100.0 99.9 1.365 1.366 0.001 4 0 no 0.080 0 0
1 87 PRO QD 78 no 100.0 91.7 0.088 0.096 0.008 8 2 no 0.323 0 0
1 87 PRO QG 126 no 100.0 99.9 2.005 2.006 0.001 2 0 no 0.074 0 0
1 88 TYR QB 112 no 95.0 99.6 1.627 1.634 0.007 5 2 no 0.109 0 0
1 89 LYS QB 89 no 100.0 99.2 1.065 1.074 0.009 7 1 no 0.098 0 0
1 89 LYS QD 134 no 90.0 81.8 0.010 0.013 0.002 1 1 no 0.232 0 0
1 89 LYS QG 67 no 100.0 81.3 0.058 0.071 0.013 9 3 no 0.263 0 0
1 90 GLY QA 64 yes 100.0 97.7 0.366 0.375 0.009 9 2 no 0.091 0 0
1 91 ILE QG 45 yes 100.0 88.3 2.052 2.323 0.272 11 5 no 0.085 0 0
1 92 TYR QB 4 no 100.0 99.7 2.956 2.964 0.008 18 2 no 0.082 0 0
1 93 GLU QB 71 no 100.0 99.8 2.949 2.955 0.006 8 0 no 0.097 0 0
1 93 GLU QG 63 no 100.0 99.7 2.682 2.691 0.009 9 2 no 0.087 0 0
1 94 ILE QG 7 yes 100.0 99.8 3.332 3.338 0.006 17 4 no 0.084 0 0
1 95 GLU QB 115 no 55.0 10.0 0.012 0.115 0.104 4 0 no 0.543 0 4
1 95 GLU QG 102 no 70.0 15.9 0.002 0.015 0.013 5 0 no 0.219 0 0
1 96 ASN QB 97 yes 100.0 98.5 0.292 0.296 0.004 6 2 no 0.093 0 0
1 96 ASN QD 122 no 70.0 67.8 0.072 0.107 0.034 4 2 no 0.622 0 3
1 97 ASN QB 77 no 100.0 100.0 0.343 0.343 0.000 8 2 no 0.000 0 0
1 97 ASN QD 58 yes 100.0 77.0 3.787 4.917 1.130 10 5 no 0.084 0 0
1 98 PHE QB 54 no 40.0 43.6 0.038 0.087 0.049 10 3 no 0.495 0 0
1 99 GLU QB 111 yes 100.0 100.0 1.186 1.186 0.000 5 2 no 0.065 0 0
1 99 GLU QG 51 no 100.0 82.7 2.885 3.489 0.604 10 1 no 0.095 0 0
1 100 ASP QB 114 no 80.0 79.8 0.005 0.007 0.001 4 0 no 0.288 0 0
1 101 MET QB 60 yes 85.0 69.0 1.162 1.684 0.522 9 1 yes 1.478 6 8
1 101 MET QG 70 yes 95.0 93.5 0.355 0.380 0.025 8 0 no 0.653 0 1
1 102 ILE QG 21 no 90.0 99.2 1.172 1.182 0.010 14 0 no 0.314 0 0
stop_
save_
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