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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580210 |
2mqd   |
25028 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 26.0
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 19.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 105.084
_Stereo_assign_list.Total_e_high_states 338.907
_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 LYS QB 145 no 10.0 38.5 0.002 0.004 0.003 1 0 no 0.198 0 0
1 5 PHE QB 48 no 100.0 99.9 2.027 2.029 0.002 12 4 no 0.087 0 0
1 8 GLN QB 98 no 95.0 100.0 0.015 0.015 0.000 7 3 no 0.000 0 0
1 8 GLN QE 113 no 100.0 99.6 1.777 1.784 0.007 6 6 no 0.088 0 0
1 8 GLN QG 31 yes 85.0 74.6 0.116 0.155 0.039 15 3 no 0.556 0 1
1 9 GLN QB 66 no 50.0 97.1 0.112 0.115 0.003 10 2 no 0.090 0 0
1 9 GLN QE 112 no 95.0 99.6 2.438 2.448 0.010 6 5 no 0.087 0 0
1 9 GLN QG 47 yes 95.0 44.6 0.142 0.319 0.177 12 4 yes 1.400 1 3
1 10 ILE QG 46 no 75.0 6.7 0.061 0.914 0.853 12 4 yes 0.923 0 16
1 11 GLY QA 56 no 100.0 99.9 0.822 0.823 0.001 11 2 no 0.072 0 0
1 12 VAL QG 18 no 100.0 99.9 5.256 5.264 0.007 19 7 no 0.097 0 0
1 13 LEU QB 50 yes 100.0 99.8 2.551 2.556 0.005 12 5 no 0.106 0 0
1 13 LEU QD 2 no 45.0 1.4 0.148 10.233 10.085 41 18 yes 2.328 76 113
1 15 GLY QA 22 no 100.0 54.0 5.688 10.528 4.840 17 5 no 0.092 0 0
1 16 LEU QB 45 no 85.0 81.6 0.256 0.313 0.057 12 4 no 0.637 0 3
1 16 LEU QD 11 no 50.0 14.0 1.925 13.793 11.868 25 13 yes 2.602 55 120
1 18 ILE QG 124 no 45.0 35.2 0.117 0.333 0.216 4 0 no 0.854 0 14
1 19 SER QB 44 yes 85.0 75.7 1.939 2.563 0.624 12 2 yes 1.707 3 11
1 20 PRO QB 84 no 100.0 75.5 1.423 1.884 0.461 8 4 no 0.036 0 0
1 20 PRO QD 89 no 100.0 100.0 0.086 0.086 0.000 7 0 no 0.458 0 0
1 20 PRO QG 118 no 100.0 90.9 0.009 0.010 0.001 5 0 no 0.287 0 0
1 22 TRP QB 82 no 100.0 96.0 1.483 1.545 0.062 8 1 no 0.068 0 0
1 23 LEU QB 60 no 100.0 98.9 0.368 0.372 0.004 11 4 no 0.095 0 0
1 23 LEU QD 3 no 65.0 45.3 6.978 15.407 8.429 38 17 yes 2.246 59 92
1 24 LYS QB 128 yes 100.0 99.9 0.278 0.279 0.000 3 0 no 0.054 0 0
1 24 LYS QD 94 no 50.0 46.0 0.250 0.542 0.293 7 1 yes 1.170 1 3
1 24 LYS QG 59 yes 100.0 68.3 0.411 0.601 0.190 11 4 no 0.000 0 0
1 25 GLN QB 110 yes 80.0 43.3 0.225 0.520 0.295 6 1 no 0.997 0 6
1 25 GLN QE 137 no 65.0 93.0 0.457 0.491 0.034 2 0 no 0.812 0 1
1 25 GLN QG 123 no 80.0 64.8 0.029 0.045 0.016 4 0 no 0.602 0 2
1 26 ASN QB 51 yes 100.0 99.9 0.397 0.397 0.001 12 6 no 0.068 0 0
1 26 ASN QD 19 yes 95.0 80.3 0.110 0.136 0.027 18 4 no 0.441 0 0
1 27 ILE QG 55 no 95.0 81.4 0.042 0.052 0.010 11 2 no 0.230 0 0
1 30 ASN QB 108 no 45.0 41.2 0.005 0.012 0.007 6 0 no 0.417 0 0
1 30 ASN QD 111 no 45.0 39.5 0.076 0.193 0.117 6 3 no 0.978 0 3
1 31 GLN QB 72 no 95.0 93.9 1.513 1.611 0.098 9 1 yes 1.043 1 3
1 31 GLN QE 109 yes 100.0 99.8 2.206 2.211 0.005 6 1 no 0.089 0 0
1 31 GLN QG 107 no 75.0 75.5 0.007 0.009 0.002 6 0 no 0.176 0 0
1 32 LEU QB 41 no 100.0 99.8 2.287 2.293 0.005 13 3 no 0.088 0 0
1 32 LEU QD 8 no 50.0 30.9 3.072 9.940 6.868 29 8 yes 2.014 60 109
1 33 VAL QG 5 yes 85.0 90.1 20.714 22.994 2.280 33 9 yes 1.769 20 31
1 34 TYR QB 25 no 100.0 31.9 1.543 4.843 3.300 17 8 no 0.085 0 0
1 35 GLY QA 54 no 100.0 98.5 1.557 1.581 0.024 11 2 no 0.104 0 0
1 36 ILE QG 78 yes 100.0 97.6 0.217 0.223 0.005 8 0 no 0.089 0 0
1 37 VAL QG 7 yes 80.0 88.9 13.967 15.715 1.748 30 7 yes 1.580 12 23
1 38 LYS QB 75 no 100.0 95.9 1.756 1.832 0.075 9 4 no 0.966 0 2
1 38 LYS QD 97 no 90.0 60.0 0.202 0.337 0.135 7 3 no 0.944 0 4
1 38 LYS QG 96 no 95.0 98.3 0.548 0.558 0.010 7 3 no 0.380 0 0
1 39 PRO QB 144 no 100.0 98.3 0.058 0.059 0.001 1 0 no 0.379 0 0
1 39 PRO QD 34 no 100.0 82.9 0.685 0.826 0.141 15 9 no 0.944 0 4
1 39 PRO QG 143 no 100.0 100.0 0.032 0.032 0.000 1 0 no 0.464 0 0
1 40 SER QB 121 no 55.0 99.5 0.084 0.085 0.000 5 1 no 0.966 0 2
1 41 ASP QB 83 yes 100.0 98.6 0.426 0.432 0.006 8 3 no 0.112 0 0
1 43 VAL QG 10 no 100.0 98.0 10.234 10.440 0.206 26 11 no 0.151 0 0
1 44 PRO QB 85 no 100.0 58.0 1.452 2.504 1.052 8 5 no 0.033 0 0
1 44 PRO QD 24 no 100.0 92.6 0.667 0.721 0.054 17 8 no 0.083 0 0
1 44 PRO QG 76 yes 90.0 87.9 0.447 0.508 0.062 9 6 no 0.050 0 0
1 46 GLY QA 95 no 95.0 95.1 0.016 0.017 0.001 7 3 no 0.341 0 0
1 47 VAL QG 1 yes 85.0 91.6 18.299 19.985 1.685 50 32 yes 1.535 6 25
1 48 ASP QB 117 no 65.0 66.3 0.033 0.049 0.017 5 0 no 0.352 0 0
1 50 TYR QB 32 yes 100.0 99.9 3.098 3.101 0.003 15 5 no 0.088 0 0
1 51 SER QB 70 yes 90.0 94.9 0.466 0.491 0.025 9 0 no 0.479 0 0
1 52 TYR QB 40 yes 100.0 99.4 2.090 2.102 0.012 13 3 no 0.108 0 0
1 53 LEU QB 36 no 100.0 98.4 0.666 0.677 0.011 14 5 no 0.067 0 0
1 53 LEU QD 15 no 65.0 40.4 7.145 17.690 10.544 22 8 yes 2.700 53 76
1 54 VAL QG 6 no 100.0 97.1 11.468 11.808 0.341 30 7 yes 0.952 0 13
1 57 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ASP QB 106 no 45.0 23.7 0.017 0.072 0.055 6 0 no 0.870 0 2
1 59 GLN QB 125 no 95.0 100.0 0.066 0.066 0.000 4 1 no 0.000 0 0
1 59 GLN QE 132 no 95.0 99.5 1.069 1.075 0.006 3 2 no 0.237 0 0
1 59 GLN QG 69 no 35.0 50.5 0.008 0.015 0.007 10 4 no 0.066 0 0
1 60 ASP QB 120 no 70.0 49.7 0.099 0.199 0.100 5 1 no 0.973 0 5
1 61 GLY QA 136 no 100.0 100.0 0.211 0.211 0.000 2 0 no 0.000 0 0
1 63 ILE QG 29 no 70.0 79.1 1.854 2.343 0.489 16 4 yes 1.671 16 26
1 64 ILE QG 73 no 60.0 57.6 0.060 0.105 0.044 9 3 no 0.286 0 0
1 65 PHE QB 62 no 100.0 79.9 0.018 0.022 0.004 11 6 no 0.175 0 0
1 66 PHE QB 35 yes 100.0 69.4 2.244 3.234 0.990 14 5 no 0.064 0 0
1 67 LYS QB 21 yes 100.0 99.1 0.629 0.635 0.006 17 2 no 0.097 0 0
1 67 LYS QD 68 no 60.0 47.1 0.419 0.890 0.471 10 3 no 0.978 0 7
1 67 LYS QG 105 no 25.0 33.4 0.129 0.386 0.257 6 0 yes 1.095 2 7
1 69 GLU QB 104 yes 90.0 94.3 0.143 0.151 0.009 6 0 no 0.375 0 0
1 69 GLU QG 71 yes 95.0 99.5 0.996 1.001 0.005 9 1 no 0.175 0 0
1 70 GLY QA 141 no 90.0 65.1 0.014 0.022 0.008 1 0 no 0.663 0 1
1 71 GLN QB 135 yes 100.0 98.9 0.171 0.173 0.002 2 0 no 0.080 0 0
1 71 GLN QE 126 no 55.0 91.5 0.970 1.060 0.091 4 3 no 0.999 0 2
1 73 VAL QG 17 no 70.0 50.2 5.871 11.686 5.814 20 3 yes 2.110 72 101
1 74 ILE QG 88 no 75.0 23.5 0.006 0.027 0.020 7 0 no 0.250 0 0
1 75 ILE QG 30 no 100.0 66.3 5.205 7.853 2.648 15 3 no 0.095 0 0
1 76 LYS QB 33 no 100.0 84.6 0.220 0.260 0.040 15 8 no 0.175 0 0
1 76 LYS QD 74 yes 100.0 92.1 1.350 1.467 0.116 9 4 no 0.077 0 0
1 76 LYS QG 93 no 95.0 29.2 0.005 0.019 0.013 7 1 no 0.205 0 0
1 77 TYR QB 20 no 100.0 99.7 1.368 1.371 0.003 17 2 no 0.078 0 0
1 79 SER QB 103 no 80.0 62.0 0.014 0.023 0.009 6 0 no 0.295 0 0
1 80 GLN QB 64 no 80.0 99.7 0.433 0.435 0.001 10 1 no 0.089 0 0
1 80 GLN QE 146 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 81 ARG QB 65 yes 75.0 47.1 0.618 1.314 0.696 10 2 no 0.973 0 6
1 82 ASN QB 92 no 95.0 99.3 0.088 0.089 0.001 7 1 no 0.730 0 2
1 82 ASN QD 122 yes 100.0 98.9 2.872 2.906 0.033 5 2 no 0.602 0 1
1 85 LEU QB 43 no 100.0 99.5 2.920 2.936 0.015 13 4 no 0.110 0 0
1 85 LEU QD 4 no 65.0 54.4 5.331 9.792 4.461 34 18 yes 1.904 33 56
1 86 LYS QB 27 no 75.0 45.3 0.037 0.082 0.045 16 3 no 0.268 0 0
1 86 LYS QD 42 yes 90.0 80.2 0.193 0.241 0.048 13 4 no 0.724 0 1
1 86 LYS QG 81 yes 100.0 99.9 0.218 0.219 0.000 8 1 no 0.048 0 0
1 90 LEU QD 14 no 55.0 17.8 0.967 5.440 4.474 22 5 yes 2.678 24 44
1 92 LEU QB 58 no 100.0 99.7 2.318 2.325 0.007 11 4 no 0.091 0 0
1 92 LEU QD 16 no 100.0 87.5 7.603 8.693 1.090 21 7 no 0.999 0 2
1 93 SER QB 52 no 100.0 95.9 0.172 0.179 0.007 11 0 no 0.093 0 0
1 94 GLN QB 53 no 95.0 98.4 2.069 2.103 0.034 11 2 no 0.372 0 0
1 94 GLN QE 139 no 65.0 7.0 0.203 2.899 2.695 2 1 yes 1.598 9 11
1 94 GLN QG 131 no 55.0 24.5 0.063 0.257 0.194 3 1 no 0.547 0 2
1 95 LEU QB 49 yes 100.0 82.3 1.061 1.289 0.228 12 5 no 0.064 0 0
1 95 LEU QD 28 no 55.0 25.8 1.470 5.707 4.237 16 4 yes 2.144 27 35
1 96 LYS QD 119 no 70.0 69.1 1.417 2.050 0.633 5 1 yes 1.694 5 6
1 96 LYS QE 130 no 45.0 96.3 0.290 0.301 0.011 3 1 no 0.386 0 0
1 96 LYS QG 23 yes 75.0 52.0 1.307 2.513 1.205 17 7 yes 1.835 5 6
1 97 LYS QB 102 yes 100.0 98.6 0.629 0.638 0.009 6 0 no 0.084 0 0
1 97 LYS QG 116 no 75.0 84.7 0.059 0.069 0.011 5 0 no 0.545 0 1
1 98 GLU QB 39 no 95.0 70.5 0.195 0.276 0.082 13 1 no 0.425 0 0
1 98 GLU QG 87 no 80.0 76.2 0.161 0.211 0.050 7 0 no 0.581 0 1
1 99 PHE QB 38 no 80.0 12.6 0.424 3.365 2.941 14 9 yes 1.117 1 2
1 100 TYR QB 37 no 100.0 99.8 1.960 1.964 0.004 14 9 no 0.065 0 0
1 101 GLN QB 86 no 95.0 96.9 0.943 0.974 0.030 7 0 no 0.602 0 1
1 101 GLN QE 91 no 50.0 16.0 0.050 0.311 0.261 7 1 yes 1.342 3 5
1 101 GLN QG 134 no 85.0 75.3 0.191 0.254 0.063 2 0 no 0.749 0 3
1 103 ARG QB 127 no 35.0 24.8 0.090 0.363 0.273 3 0 yes 1.359 2 6
1 103 ARG QG 140 no 95.0 50.3 0.003 0.005 0.003 1 0 no 0.243 0 0
1 105 GLN QE 115 no 80.0 68.6 0.014 0.020 0.006 5 0 no 0.215 0 0
1 105 GLN QG 114 no 60.0 74.1 1.299 1.752 0.453 5 0 yes 1.631 3 7
1 106 LYS QB 133 no 100.0 99.9 0.537 0.537 0.001 2 0 no 0.072 0 0
1 106 LYS QD 101 no 95.0 81.6 0.007 0.009 0.002 6 0 no 0.221 0 0
1 106 LYS QG 63 no 65.0 99.7 0.315 0.316 0.001 10 0 no 0.073 0 0
1 107 ARG QB 77 no 80.0 77.7 1.314 1.691 0.377 8 0 yes 1.799 2 5
1 108 GLU QB 80 no 100.0 99.9 1.427 1.428 0.002 8 1 no 0.084 0 0
1 108 GLU QG 79 no 55.0 77.8 0.436 0.560 0.124 8 1 no 0.702 0 2
1 109 VAL QG 13 no 100.0 94.0 6.038 6.424 0.386 23 8 no 0.108 0 0
1 110 ASP QB 100 no 100.0 99.6 1.638 1.645 0.007 6 0 no 0.084 0 0
1 111 ASP QB 90 yes 90.0 95.0 0.181 0.190 0.010 7 1 no 0.311 0 0
1 112 TYR QB 26 yes 100.0 76.9 1.834 2.385 0.551 17 9 no 0.084 0 0
1 113 VAL QG 9 no 100.0 98.4 9.763 9.924 0.161 26 11 no 0.329 0 0
1 115 GLY QA 99 yes 95.0 99.3 0.216 0.217 0.001 6 0 no 0.081 0 0
1 116 LEU QB 67 yes 100.0 99.9 1.627 1.629 0.002 10 3 no 0.095 0 0
1 116 LEU QD 12 yes 100.0 99.6 1.318 1.324 0.006 24 7 no 0.104 0 0
1 117 ARG QB 57 yes 100.0 99.6 0.823 0.826 0.003 11 3 no 0.084 0 0
1 117 ARG QD 61 no 95.0 79.7 0.465 0.583 0.118 11 6 no 0.978 0 3
1 119 GLU QB 138 no 80.0 13.1 0.038 0.290 0.252 2 1 no 0.260 0 0
1 119 GLU QG 129 no 80.0 27.1 0.041 0.151 0.110 3 1 no 0.451 0 0
stop_
save_
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