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 |
|
|
405516 |
1x5r   |
11206 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 26.4
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 12.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 45.850
_Stereo_assign_list.Total_e_high_states 380.204
_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 10 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ILE QG 91 no 55.0 92.6 0.032 0.035 0.003 7 0 no 0.180 0 0
1 12 VAL QG 104 no 65.0 73.6 0.160 0.217 0.057 6 0 yes 1.543 1 2
1 13 HIS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QB 90 no 100.0 100.0 0.087 0.087 0.000 7 0 no 0.566 0 1
1 18 GLU QB 108 yes 100.0 98.8 0.154 0.156 0.002 6 2 no 0.067 0 0
1 18 GLU QG 30 yes 100.0 99.9 0.811 0.812 0.001 16 5 no 0.042 0 0
1 19 VAL QG 103 yes 100.0 100.0 2.161 2.161 0.000 6 0 no 0.027 0 0
1 20 VAL QG 18 no 100.0 98.9 18.326 18.524 0.199 19 5 no 0.046 0 0
1 21 LEU QB 29 no 100.0 85.6 1.870 2.185 0.315 17 10 no 0.106 0 0
1 21 LEU QD 4 no 70.0 47.1 6.053 12.852 6.799 32 16 yes 2.618 33 66
1 22 CYS QB 77 no 75.0 41.5 0.121 0.292 0.170 8 0 no 0.640 0 3
1 23 GLY QA 55 yes 75.0 92.4 0.345 0.373 0.028 12 4 no 0.343 0 0
1 25 PRO QB 107 no 100.0 100.0 0.017 0.017 0.000 6 2 no 0.434 0 0
1 25 PRO QD 72 yes 100.0 100.0 1.348 1.348 0.000 9 0 no 0.009 0 0
1 25 PRO QG 94 yes 100.0 100.0 0.535 0.535 0.000 7 2 no 0.016 0 0
1 26 LEU QB 61 no 100.0 97.1 0.074 0.076 0.002 11 3 no 0.081 0 0
1 26 LEU QD 84 no 85.0 100.0 0.429 0.429 0.000 8 3 no 0.000 0 0
1 27 SER QB 102 no 100.0 99.7 0.001 0.001 0.000 6 0 no 0.106 0 0
1 28 GLY QA 101 no 100.0 100.0 0.491 0.491 0.000 6 0 no 0.039 0 0
1 29 PHE QB 27 yes 100.0 16.6 0.599 3.608 3.010 17 8 no 0.019 0 0
1 30 GLY QA 28 yes 100.0 42.4 0.982 2.313 1.331 17 10 no 0.091 0 0
1 31 LEU QB 115 no 100.0 100.0 0.220 0.220 0.000 4 0 no 0.010 0 0
1 31 LEU QD 60 no 100.0 100.0 11.307 11.307 0.000 11 2 no 0.018 0 0
1 32 GLN QB 48 yes 95.0 89.7 0.353 0.394 0.041 13 5 no 0.056 0 0
1 32 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 LEU QB 57 no 100.0 99.9 0.404 0.404 0.000 12 7 no 0.061 0 0
1 33 LEU QD 20 no 100.0 99.3 21.138 21.284 0.147 19 6 no 0.022 0 0
1 34 GLN QB 58 no 100.0 98.4 1.542 1.567 0.025 12 8 no 0.047 0 0
1 34 GLN QE 113 no 50.0 79.3 0.066 0.083 0.017 5 5 no 0.000 0 0
1 34 GLN QG 75 no 95.0 30.9 0.055 0.178 0.123 9 4 no 0.412 0 0
1 35 GLY QA 52 no 100.0 100.0 0.945 0.945 0.000 13 9 no 0.019 0 0
1 36 GLY QA 117 no 100.0 99.9 0.114 0.114 0.000 4 2 no 0.000 0 0
1 37 ILE QG 71 no 55.0 35.7 0.024 0.067 0.043 9 0 no 0.795 0 2
1 38 PHE QB 83 yes 100.0 54.8 0.328 0.598 0.270 8 3 no 0.002 0 0
1 41 GLU QB 82 no 65.0 24.7 0.145 0.587 0.442 8 3 yes 1.117 1 7
1 43 LEU QB 43 no 100.0 100.0 1.688 1.688 0.000 14 4 no 0.026 0 0
1 43 LEU QD 1 no 100.0 90.4 27.962 30.948 2.986 45 21 yes 1.409 20 40
1 44 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 PRO QB 38 yes 100.0 100.0 1.921 1.922 0.001 15 10 no 0.083 0 0
1 46 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.047 0 0
1 46 PRO QG 87 yes 100.0 100.0 0.852 0.852 0.000 8 5 no 0.031 0 0
1 47 PRO QB 37 yes 100.0 100.0 0.759 0.760 0.000 15 10 no 0.061 0 0
1 47 PRO QD 7 no 60.0 0.3 0.014 5.158 5.145 23 11 yes 2.091 20 46
1 47 PRO QG 100 no 100.0 100.0 1.422 1.422 0.000 6 0 no 0.010 0 0
1 48 LEU QB 34 no 100.0 94.2 5.375 5.707 0.332 16 9 no 0.176 0 0
1 48 LEU QD 5 no 90.0 90.6 25.902 28.575 2.672 28 16 yes 1.084 3 7
1 49 VAL QG 10 no 100.0 100.0 5.919 5.921 0.002 21 4 no 0.093 0 0
1 50 CYS QB 47 yes 95.0 84.5 0.668 0.790 0.122 13 5 yes 1.297 1 4
1 51 PHE QB 63 no 100.0 99.9 0.975 0.976 0.001 11 4 no 0.056 0 0
1 52 ILE QG 41 no 100.0 90.7 1.455 1.604 0.149 14 3 no 0.000 0 0
1 53 GLU QB 8 yes 100.0 100.0 1.594 1.594 0.000 22 10 no 0.020 0 0
1 53 GLU QG 17 yes 100.0 100.0 0.750 0.750 0.000 19 5 no 0.039 0 0
1 54 PRO QB 118 yes 100.0 100.0 0.229 0.229 0.000 3 1 no 0.007 0 0
1 54 PRO QD 70 no 100.0 100.0 0.021 0.021 0.000 10 4 no 0.000 0 0
1 54 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASP QB 116 yes 100.0 90.8 2.268 2.497 0.229 4 1 no 0.000 0 0
1 56 SER QB 12 no 100.0 81.8 0.845 1.033 0.188 21 12 no 0.022 0 0
1 57 PRO QB 33 yes 100.0 80.6 0.731 0.907 0.176 16 7 no 0.106 0 0
1 57 PRO QD 62 yes 100.0 99.9 1.379 1.380 0.001 11 4 no 0.091 0 0
1 57 PRO QG 14 yes 100.0 77.0 1.253 1.627 0.373 20 10 no 0.033 0 0
1 59 GLU QB 40 yes 100.0 100.0 0.240 0.240 0.000 14 1 no 0.000 0 0
1 60 ARG QB 81 yes 100.0 100.0 0.199 0.199 0.000 8 2 no 0.029 0 0
1 60 ARG QD 80 no 100.0 98.2 0.391 0.398 0.007 8 2 no 0.028 0 0
1 60 ARG QG 59 no 100.0 97.0 0.055 0.056 0.002 11 0 no 0.082 0 0
1 61 CYS QB 42 no 100.0 52.5 2.312 4.405 2.093 14 4 yes 1.577 12 23
1 63 LEU QB 86 no 75.0 85.5 0.007 0.008 0.001 8 4 no 0.243 0 0
1 63 LEU QD 50 no 60.0 30.9 1.422 4.603 3.181 13 6 yes 2.063 23 37
1 64 LEU QB 79 no 85.0 83.9 0.679 0.810 0.131 8 2 yes 1.029 1 3
1 64 LEU QD 54 no 60.0 15.5 0.322 2.072 1.750 12 4 yes 1.616 9 24
1 65 GLN QB 106 no 70.0 52.0 0.048 0.093 0.045 6 2 no 0.449 0 0
1 65 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 GLN QG 99 no 65.0 97.4 0.006 0.006 0.000 6 0 no 0.047 0 0
1 66 VAL QG 24 no 95.0 94.5 16.049 16.982 0.933 17 3 yes 2.310 6 8
1 67 GLY QA 88 yes 100.0 97.0 2.589 2.668 0.079 8 6 no 0.000 0 0
1 68 ASP QB 26 no 100.0 86.5 3.384 3.913 0.529 17 6 yes 1.550 4 11
1 69 ARG QB 22 no 100.0 67.5 3.127 4.632 1.504 19 12 no 0.083 0 0
1 69 ARG QD 96 no 60.0 9.3 0.014 0.153 0.138 7 3 no 0.256 0 0
1 69 ARG QG 68 no 95.0 34.5 0.010 0.029 0.019 10 2 no 0.266 0 0
1 70 VAL QG 25 no 100.0 85.9 18.397 21.410 3.014 17 4 no 0.569 0 3
1 71 LEU QB 51 yes 100.0 100.0 2.682 2.682 0.000 13 8 no 0.000 0 0
1 71 LEU QD 2 no 100.0 97.8 37.061 37.880 0.819 41 24 no 0.340 0 0
1 72 SER QB 15 yes 100.0 95.1 0.247 0.259 0.013 19 3 no 0.012 0 0
1 73 ILE QG 67 yes 100.0 100.0 0.104 0.104 0.000 10 0 no 0.004 0 0
1 74 ASN QB 95 no 100.0 100.0 0.052 0.052 0.000 7 3 no 0.526 0 1
1 74 ASN QD 44 no 100.0 100.0 0.188 0.188 0.000 14 5 no 0.012 0 0
1 76 ILE QG 78 no 100.0 100.0 0.396 0.396 0.000 8 1 no 0.024 0 0
1 79 GLU QB 98 yes 100.0 100.0 0.407 0.407 0.000 6 0 no 0.000 0 0
1 79 GLU QG 39 yes 80.0 98.0 0.718 0.733 0.015 14 1 no 0.392 0 0
1 80 ASP QB 97 no 35.0 98.8 0.002 0.002 0.000 6 0 no 0.021 0 0
1 81 GLY QA 111 no 90.0 100.0 0.282 0.282 0.000 5 0 no 0.002 0 0
1 83 MET QB 93 yes 100.0 100.0 0.430 0.430 0.000 7 2 no 0.000 0 0
1 83 MET QG 11 no 95.0 95.3 0.257 0.270 0.013 21 10 no 0.278 0 0
1 84 GLU QB 114 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.308 0 0
1 85 GLU QB 110 no 45.0 100.0 0.008 0.008 0.000 5 0 no 0.000 0 0
1 85 GLU QG 76 no 95.0 99.5 0.062 0.062 0.000 8 0 no 0.427 0 0
1 87 ASN QB 73 no 100.0 100.0 1.400 1.400 0.000 9 2 no 0.019 0 0
1 87 ASN QD 45 no 100.0 99.4 1.315 1.323 0.007 14 6 no 0.278 0 0
1 88 GLN QB 105 no 5.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 88 GLN QE 64 no 100.0 99.3 0.001 0.001 0.000 11 5 no 0.117 0 0
1 89 LEU QB 36 no 100.0 99.9 0.431 0.432 0.000 15 4 no 0.045 0 0
1 89 LEU QD 13 no 100.0 100.0 16.668 16.668 0.000 20 7 no 0.030 0 0
1 90 LEU QB 53 no 100.0 99.8 1.711 1.714 0.003 12 4 no 0.114 0 0
1 90 LEU QD 19 no 70.0 66.8 2.563 3.836 1.273 19 6 yes 1.535 12 17
1 91 ARG QB 56 no 90.0 99.5 0.012 0.012 0.000 12 6 no 0.016 0 0
1 91 ARG QD 49 no 75.0 15.4 0.001 0.004 0.003 13 6 no 0.160 0 0
1 91 ARG QG 89 no 100.0 100.0 1.017 1.017 0.000 7 0 no 0.017 0 0
1 92 ASP QB 69 no 100.0 100.0 0.058 0.058 0.000 10 3 no 0.449 0 0
1 95 LEU QB 74 no 100.0 99.9 0.387 0.387 0.000 9 4 no 0.035 0 0
1 95 LEU QD 21 no 100.0 100.0 10.704 10.704 0.000 19 9 no 0.017 0 0
1 98 LYS QB 92 no 45.0 22.7 0.044 0.194 0.150 7 2 no 0.672 0 7
1 98 LYS QE 65 no 45.0 13.1 0.023 0.173 0.150 11 11 no 0.672 0 7
1 98 LYS QG 85 no 60.0 100.0 0.012 0.012 0.000 8 4 no 0.000 0 0
1 99 VAL QG 3 yes 100.0 99.8 22.922 22.966 0.044 36 9 no 0.752 0 1
1 100 VAL QG 6 no 100.0 99.2 16.207 16.342 0.135 23 7 no 0.052 0 0
1 101 LEU QB 46 no 100.0 99.2 2.021 2.036 0.016 13 4 no 0.161 0 0
1 101 LEU QD 23 no 70.0 17.8 0.466 2.622 2.156 18 6 yes 1.888 14 37
1 102 GLU QB 32 yes 100.0 18.2 0.332 1.829 1.497 16 6 no 0.562 0 4
1 102 GLU QG 16 no 90.0 8.8 0.058 0.660 0.602 19 4 no 0.340 0 0
1 103 VAL QG 9 no 100.0 100.0 8.262 8.263 0.001 21 2 no 0.039 0 0
1 104 GLU QB 31 yes 100.0 100.0 0.201 0.201 0.000 16 6 no 0.023 0 0
1 104 GLU QG 35 no 35.0 84.9 0.018 0.021 0.003 15 4 no 0.147 0 0
1 106 ASP QB 109 no 40.0 54.4 0.140 0.258 0.117 5 0 yes 1.069 1 2
1 107 SER QB 66 no 45.0 90.5 0.012 0.014 0.001 10 0 no 0.102 0 0
1 108 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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