NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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452397 |
2uz5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2uz5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 21.5
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 27.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 121.787
_Stereo_assign_list.Total_e_high_states 546.544
_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 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 ASP QB 140 no 50.0 71.9 0.085 0.118 0.033 1 0 no 0.282 0 0
1 7 GLU QB 139 no 70.0 100.0 0.027 0.027 0.000 1 0 no 0.000 0 0
1 8 ASN QB 117 no 80.0 38.6 0.001 0.004 0.002 3 1 no 0.073 0 0
1 8 ASN QD 11 yes 80.0 22.3 1.449 6.496 5.047 21 13 no 0.570 0 3
1 9 LYS QB 18 no 100.0 99.9 1.014 1.014 0.001 18 8 no 0.040 0 0
1 10 VAL QG 54 yes 100.0 100.0 1.790 1.790 0.000 11 3 no 0.000 0 0
1 11 LYS QB 138 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.022 0 0
1 11 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LYS QG 9 no 100.0 100.0 1.812 1.812 0.000 21 3 no 0.044 0 0
1 12 GLY QA 40 no 100.0 96.9 0.164 0.170 0.005 13 1 no 0.119 0 0
1 15 PHE QB 121 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 15 PHE QD 99 yes 100.0 51.0 5.273 10.343 5.070 6 3 no 0.000 0 0
1 15 PHE QE 108 yes 100.0 99.6 5.890 5.915 0.025 5 3 no 0.199 0 0
1 16 LEU QB 28 yes 100.0 31.8 2.447 7.701 5.254 16 7 yes 1.046 1 14
1 16 LEU QD 114 no 100.0 100.0 0.020 0.020 0.000 3 0 no 0.228 0 0
1 18 GLU QB 120 no 60.0 60.4 0.061 0.100 0.040 2 0 no 0.285 0 0
1 19 ASN QB 67 no 100.0 99.6 2.415 2.425 0.010 10 5 no 0.068 0 0
1 19 ASN QD 33 yes 100.0 41.6 2.516 6.050 3.534 16 13 yes 1.127 7 15
1 20 LYS QD 136 no 60.0 63.6 0.343 0.539 0.196 1 0 no 0.746 0 4
1 20 LYS QE 135 no 60.0 62.8 0.291 0.463 0.172 1 0 yes 1.027 1 2
1 20 LYS QG 134 no 60.0 65.7 0.181 0.275 0.094 1 0 no 0.714 0 2
1 21 ASN QB 69 yes 100.0 100.0 1.602 1.602 0.000 9 2 no 0.000 0 0
1 21 ASN QD 43 yes 100.0 99.7 1.854 1.860 0.006 13 8 no 0.101 0 0
1 22 LYS QB 133 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 22 LYS QD 112 no 60.0 19.4 0.304 1.570 1.266 4 2 yes 1.675 3 3
1 22 LYS QE 132 no 50.0 98.5 0.438 0.444 0.007 1 0 no 0.249 0 0
1 22 LYS QG 111 no 70.0 37.0 0.069 0.187 0.118 4 2 no 0.947 0 2
1 23 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 24 GLY QA 97 no 100.0 99.9 0.039 0.039 0.000 6 1 no 0.017 0 0
1 25 VAL QG 92 no 80.0 95.1 1.124 1.181 0.057 7 3 no 0.634 0 1
1 26 VAL QG 7 no 90.0 86.1 6.421 7.460 1.040 22 2 yes 2.048 3 5
1 27 VAL QG 119 no 90.0 60.4 0.265 0.439 0.174 2 0 yes 1.319 1 1
1 28 LEU QB 84 no 100.0 99.4 0.175 0.176 0.001 8 5 no 0.126 0 0
1 29 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 29 PRO QG 98 no 100.0 100.0 0.056 0.056 0.000 6 2 no 0.000 0 0
1 30 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLY QA 91 no 100.0 99.0 1.379 1.393 0.014 7 3 no 0.162 0 0
1 32 LEU QB 56 no 100.0 99.8 0.858 0.859 0.002 11 5 no 0.058 0 0
1 32 LEU QD 3 no 70.0 63.1 1.748 2.770 1.023 27 8 yes 2.039 3 5
1 33 GLN QB 27 no 100.0 9.8 1.937 19.737 17.800 16 5 yes 3.035 12 13
1 33 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 TYR QB 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 TYR QD 68 no 60.0 22.8 1.560 6.854 5.295 9 2 yes 2.655 15 21
1 34 TYR QE 109 no 60.0 28.8 2.650 9.214 6.564 4 1 yes 3.649 12 13
1 35 LYS QG 63 yes 100.0 99.7 4.211 4.224 0.013 10 2 no 0.113 0 0
1 36 VAL QG 87 no 100.0 74.8 11.309 15.119 3.811 7 1 no 0.337 0 0
1 38 ASN QD 77 yes 90.0 84.0 0.209 0.249 0.040 9 5 no 0.611 0 1
1 40 GLY QA 118 yes 80.0 99.6 0.311 0.313 0.001 3 2 no 0.106 0 0
1 41 ASN QD 38 no 60.0 70.0 1.419 2.026 0.607 14 7 yes 1.097 1 9
1 42 GLY QA 73 no 100.0 94.4 2.684 2.843 0.159 9 4 no 0.090 0 0
1 43 VAL QG 65 no 60.0 63.9 0.468 0.733 0.265 10 4 yes 1.035 2 2
1 46 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 VAL QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 VAL QG 1 no 100.0 98.8 13.759 13.921 0.162 48 18 yes 1.238 1 1
1 54 GLU QB 144 no 50.0 18.3 0.069 0.377 0.308 1 1 no 0.619 0 1
1 54 GLU QG 124 yes 80.0 69.7 2.612 3.749 1.137 2 1 yes 1.006 1 2
1 55 TYR QB 44 no 100.0 59.9 1.411 2.357 0.946 13 9 no 0.105 0 0
1 55 TYR QD 59 no 100.0 97.7 21.639 22.138 0.499 11 8 no 0.061 0 0
1 55 TYR QE 90 no 100.0 100.0 54.425 54.438 0.013 7 3 no 0.147 0 0
1 57 GLY QA 62 no 100.0 46.3 0.801 1.730 0.929 10 2 yes 1.187 4 10
1 58 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ARG QD 61 no 40.0 2.1 0.023 1.114 1.091 10 2 yes 1.445 6 6
1 58 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 60 ILE QG 126 no 60.0 59.6 0.548 0.919 0.371 1 0 yes 1.282 6 6
1 62 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 64 VAL QG 4 no 100.0 100.0 1.586 1.586 0.000 25 7 no 0.000 0 0
1 65 PHE QB 51 no 60.0 0.7 0.000 0.039 0.038 12 8 no 0.232 0 0
1 65 PHE QD 23 no 100.0 99.7 30.076 30.167 0.091 17 9 no 0.458 0 0
1 65 PHE QE 36 no 100.0 94.8 18.995 20.027 1.033 15 9 no 0.232 0 0
1 66 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 67 SER QB 55 no 70.0 82.7 0.728 0.880 0.152 11 4 yes 1.525 4 8
1 69 GLU QG 80 no 70.0 24.7 0.834 3.379 2.545 8 2 yes 1.791 6 6
1 72 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 73 LYS QB 53 no 60.0 60.3 0.230 0.382 0.152 11 3 no 0.443 0 0
1 74 PRO QB 31 no 90.0 58.4 0.337 0.577 0.240 16 8 no 0.677 0 1
1 74 PRO QD 39 yes 90.0 48.8 0.302 0.619 0.317 14 9 yes 0.698 0 7
1 77 PHE QB 30 yes 90.0 92.8 1.780 1.919 0.139 16 8 no 0.838 0 2
1 77 PHE QD 37 no 90.0 85.3 19.257 22.580 3.323 15 10 yes 2.733 4 8
1 77 PHE QE 58 no 90.0 87.6 27.984 31.952 3.968 11 7 yes 3.679 4 4
1 78 GLN QB 26 no 40.0 29.7 0.455 1.532 1.077 16 4 yes 0.792 0 8
1 78 GLN QE 22 no 100.0 75.8 3.356 4.425 1.069 17 8 yes 2.814 2 4
1 79 VAL QG 25 no 70.0 98.6 0.165 0.167 0.002 16 4 no 0.073 0 0
1 80 SER QB 60 no 20.0 42.5 0.021 0.050 0.029 10 2 no 0.478 0 0
1 81 GLN QE 110 no 70.0 79.5 0.195 0.246 0.051 4 2 no 0.000 0 0
1 82 VAL QG 5 no 90.0 74.8 2.633 3.518 0.886 25 10 yes 2.974 1 1
1 85 GLY QA 76 yes 100.0 99.1 1.795 1.811 0.015 9 5 no 0.162 0 0
1 86 TRP QB 24 no 20.0 95.7 0.001 0.001 0.000 16 3 no 0.020 0 0
1 88 GLU QB 115 no 80.0 95.6 0.106 0.111 0.005 3 1 no 0.181 0 0
1 88 GLU QG 83 no 100.0 97.3 0.078 0.080 0.002 8 5 no 0.190 0 0
1 90 LEU QB 6 yes 100.0 100.0 0.512 0.512 0.000 24 11 no 0.007 0 0
1 91 GLN QB 35 no 70.0 99.9 0.798 0.799 0.001 15 7 no 0.000 0 0
1 92 LEU QB 16 no 50.0 97.1 0.057 0.058 0.002 18 6 no 0.319 0 0
1 92 LEU QD 64 no 60.0 70.4 1.285 1.825 0.540 10 4 yes 1.944 6 13
1 93 MET QB 29 no 80.0 68.8 1.106 1.607 0.501 16 8 yes 1.279 1 3
1 93 MET QG 32 no 70.0 70.3 0.371 0.528 0.157 16 9 no 0.203 0 0
1 94 PRO QB 71 no 80.0 100.0 0.234 0.234 0.000 9 3 no 0.000 0 0
1 94 PRO QG 50 no 80.0 98.5 1.138 1.155 0.017 12 7 no 0.195 0 0
1 96 GLY QA 102 no 100.0 100.0 2.843 2.844 0.001 5 0 no 0.052 0 0
1 97 SER QB 14 no 60.0 25.0 0.174 0.699 0.524 19 7 no 0.859 0 7
1 99 TRP QB 21 yes 100.0 100.0 2.650 2.650 0.000 17 6 no 0.016 0 0
1 100 GLU QB 48 no 70.0 0.9 0.039 4.140 4.101 12 5 yes 2.375 2 2
1 100 GLU QG 42 no 40.0 6.5 0.737 11.378 10.641 13 7 yes 2.474 10 10
1 101 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 TYR QB 78 no 80.0 80.9 0.121 0.149 0.029 9 6 no 0.000 0 0
1 102 TYR QD 57 yes 80.0 71.7 12.601 17.582 4.981 11 6 yes 2.733 8 11
1 102 TYR QE 89 yes 80.0 74.5 13.965 18.747 4.782 7 3 yes 2.656 9 10
1 103 VAL QG 143 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.004 0 0
1 104 PRO QB 20 yes 100.0 99.9 3.048 3.052 0.004 17 5 no 0.068 0 0
1 104 PRO QD 49 no 100.0 84.7 1.766 2.084 0.318 12 6 no 0.055 0 0
1 105 SER QB 19 no 50.0 21.0 0.788 3.749 2.961 18 12 yes 2.158 9 12
1 106 GLY QA 103 yes 100.0 88.3 1.616 1.831 0.214 5 1 no 0.030 0 0
1 107 LEU QB 66 yes 80.0 83.4 1.051 1.262 0.210 10 5 no 0.670 0 1
1 109 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 109 TYR QD 70 yes 100.0 99.9 26.106 26.145 0.039 9 3 no 0.448 0 0
1 109 TYR QE 123 yes 100.0 92.2 1.305 1.415 0.110 2 1 no 0.000 0 0
1 110 GLY QA 93 no 60.0 13.8 0.310 2.244 1.934 7 4 yes 1.504 1 5
1 111 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 111 PRO QD 52 no 100.0 56.5 4.265 7.548 3.284 12 10 no 0.819 0 3
1 112 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 113 SER QB 142 no 50.0 3.5 0.008 0.222 0.214 1 1 no 0.000 0 0
1 114 VAL QG 105 no 90.0 89.1 0.009 0.010 0.001 5 2 no 0.158 0 0
1 115 GLY QA 94 no 80.0 95.4 0.976 1.023 0.047 7 5 no 0.448 0 0
1 117 PRO QB 75 no 70.0 97.1 0.292 0.301 0.009 9 5 no 0.854 0 6
1 119 GLY QA 101 no 100.0 99.9 0.897 0.898 0.001 6 5 no 0.062 0 0
1 120 PRO QB 34 no 80.0 99.1 0.251 0.253 0.002 15 7 no 0.028 0 0
1 120 PRO QD 46 yes 100.0 89.9 0.823 0.916 0.093 13 12 no 0.520 0 1
1 120 PRO QG 45 no 100.0 82.8 0.976 1.178 0.202 13 10 no 0.030 0 0
1 121 ASN QB 17 yes 100.0 98.7 4.965 5.031 0.066 18 7 no 0.570 0 2
1 121 ASN QD 104 no 100.0 99.5 2.897 2.911 0.014 5 2 no 0.120 0 0
1 122 GLU QG 81 no 50.0 100.0 0.089 0.089 0.000 8 5 no 0.000 0 0
1 125 ILE QG 13 yes 80.0 49.5 2.518 5.090 2.572 19 5 yes 2.028 3 13
1 126 PHE QB 113 no 100.0 62.7 0.004 0.006 0.002 3 0 no 0.110 0 0
1 126 PHE QD 41 yes 100.0 100.0 47.040 47.046 0.006 13 4 no 0.105 0 0
1 126 PHE QE 86 yes 100.0 99.9 5.454 5.457 0.003 7 0 no 0.091 0 0
1 127 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 128 ILE QG 10 no 70.0 42.2 0.952 2.257 1.305 21 8 yes 1.347 6 9
1 129 HIS QB 15 no 40.0 9.4 0.048 0.507 0.459 18 5 yes 1.082 1 5
1 130 LEU QB 8 yes 100.0 74.7 1.227 1.642 0.415 22 10 yes 1.519 2 2
1 130 LEU QD 2 no 40.0 31.6 0.216 0.682 0.466 28 12 yes 1.224 1 8
1 132 SER QB 47 no 40.0 18.3 0.197 1.078 0.881 12 3 yes 1.355 1 13
1 134 LYS QB 12 no 60.0 38.6 0.718 1.860 1.143 19 4 yes 1.367 4 10
1 135 LYS QB 74 yes 90.0 54.1 0.236 0.437 0.201 9 5 no 0.182 0 0
stop_
save_
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