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 |
|
|
406820 |
1xsa   |
6330 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xsa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 33
_Stereo_assign_list.Total_e_low_states 1.493
_Stereo_assign_list.Total_e_high_states 448.319
_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 LEU QB 93 no 100.0 99.9 2.767 2.769 0.002 4 2 no 0.101 0 0
1 5 SER QB 109 no 75.8 99.6 0.285 0.286 0.001 3 2 no 0.126 0 0
1 6 MET QB 86 no 54.5 79.1 0.038 0.048 0.010 4 0 no 0.155 0 0
1 6 MET QG 132 no 72.7 99.9 0.722 0.723 0.001 2 2 no 0.094 0 0
1 8 LEU QD 40 no 100.0 99.4 2.065 2.078 0.013 8 0 no 0.157 0 0
1 9 ARG QB 103 no 100.0 99.7 2.122 2.129 0.007 3 0 no 0.202 0 0
1 9 ARG QG 106 no 54.5 99.9 0.229 0.230 0.000 3 1 no 0.054 0 0
1 11 CYS QB 25 no 100.0 18.7 0.000 0.002 0.001 11 0 no 0.153 0 0
1 13 LEU QD 11 no 100.0 99.9 23.502 23.525 0.023 31 5 no 0.223 0 0
1 15 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 16 PHE QB 85 no 3.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QB 140 no 93.9 99.9 0.927 0.928 0.001 1 0 no 0.135 0 0
1 18 ARG QD 102 no 100.0 99.6 1.062 1.066 0.004 3 0 no 0.112 0 0
1 18 ARG QG 101 no 100.0 99.6 0.250 0.250 0.001 3 0 no 0.078 0 0
1 20 LEU QD 76 no 97.0 98.3 0.752 0.765 0.013 5 0 no 0.250 0 0
1 21 ILE QG 129 no 12.1 100.0 0.025 0.025 0.000 2 1 no 0.000 0 0
1 22 PRO QB 89 no 100.0 99.8 3.218 3.223 0.005 4 1 no 0.140 0 0
1 22 PRO QD 26 no 75.8 45.4 0.026 0.056 0.031 11 1 no 0.267 0 0
1 22 PRO QG 100 no 93.9 100.0 0.099 0.100 0.000 3 0 no 0.003 0 0
1 23 LYS QB 60 no 84.8 77.7 0.018 0.023 0.005 6 0 no 0.175 0 0
1 26 ASN QB 75 no 93.9 98.3 0.771 0.785 0.013 5 0 no 0.169 0 0
1 27 ASN QB 63 no 100.0 99.5 1.000 1.005 0.005 6 1 no 0.140 0 0
1 29 ILE QG 88 no 100.0 99.4 0.245 0.246 0.001 4 1 no 0.080 0 0
1 31 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 32 LEU QB 87 no 51.5 57.3 0.032 0.055 0.024 4 1 no 0.226 0 0
1 32 LEU QD 1 no 100.0 99.7 27.218 27.305 0.086 48 14 no 0.343 0 0
1 33 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 LEU QD 8 no 100.0 99.8 18.940 18.973 0.033 36 11 no 0.173 0 0
1 34 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 2 no 100.0 99.9 39.822 39.876 0.054 43 16 no 0.243 0 0
1 37 SER QB 59 no 100.0 100.0 0.919 0.920 0.000 6 0 no 0.047 0 0
1 38 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 138 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.125 0 0
1 42 HIS QB 125 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.100 0 0
1 45 PRO QD 45 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.081 0 0
1 46 PRO QD 82 no 97.0 99.2 0.782 0.788 0.006 5 3 no 0.184 0 0
1 46 PRO QG 28 no 100.0 99.6 2.344 2.354 0.010 11 4 no 0.175 0 0
1 47 LYS QB 105 no 97.0 99.4 0.360 0.362 0.002 3 1 no 0.152 0 0
1 47 LYS QD 69 no 78.8 99.8 1.497 1.499 0.003 6 4 no 0.115 0 0
1 47 LYS QE 110 no 66.7 99.9 0.439 0.439 0.000 3 3 no 0.049 0 0
1 47 LYS QG 74 no 100.0 96.7 0.675 0.698 0.023 5 0 no 0.179 0 0
1 48 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 VAL QG 18 no 100.0 100.0 11.954 11.959 0.005 20 5 no 0.095 0 0
1 52 PRO QB 137 no 100.0 99.8 1.035 1.037 0.002 1 0 no 0.101 0 0
1 52 PRO QD 44 no 97.0 99.8 0.242 0.243 0.000 8 2 no 0.068 0 0
1 52 PRO QG 99 no 100.0 95.7 0.156 0.163 0.007 3 0 no 0.314 0 0
1 53 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 GLU QB 92 no 75.8 100.0 0.805 0.805 0.000 4 2 no 0.004 0 0
1 54 GLU QG 65 no 90.9 97.1 0.319 0.328 0.010 6 3 no 0.227 0 0
1 55 ASP QB 21 no 100.0 97.4 0.414 0.425 0.011 15 7 no 0.135 0 0
1 56 ASP QB 24 no 100.0 100.0 0.198 0.198 0.000 11 0 no 0.000 0 0
1 57 LEU QB 124 no 93.9 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 57 LEU QD 6 no 100.0 99.9 31.089 31.120 0.031 38 6 no 0.190 0 0
1 58 GLU QB 46 no 72.7 87.8 0.062 0.071 0.009 8 3 no 0.215 0 0
1 58 GLU QG 55 no 100.0 99.6 0.766 0.769 0.003 7 4 no 0.153 0 0
1 61 LEU QB 123 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.131 0 0
1 61 LEU QD 19 no 100.0 99.8 7.138 7.150 0.012 17 4 no 0.190 0 0
1 62 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 62 ARG QD 122 no 100.0 99.8 1.244 1.246 0.002 2 0 no 0.122 0 0
1 62 ARG QG 121 no 3.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QB 120 no 39.4 88.2 0.029 0.033 0.004 2 0 no 0.139 0 0
1 66 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 GLU QG 128 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.011 0 0
1 70 ILE QG 43 no 100.0 96.7 0.021 0.022 0.001 8 2 no 0.212 0 0
1 71 GLU QB 39 no 97.0 99.0 0.723 0.731 0.008 8 0 no 0.210 0 0
1 73 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 74 GLN QB 35 no 100.0 97.7 0.074 0.076 0.002 9 4 no 0.073 0 0
1 74 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.027 0 0
1 74 GLN QG 34 no 100.0 99.4 0.521 0.524 0.003 9 3 no 0.109 0 0
1 75 LEU QB 32 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.089 0 0
1 75 LEU QD 10 no 100.0 99.9 35.605 35.658 0.053 32 7 no 0.224 0 0
1 78 ILE QG 80 no 66.7 95.2 0.048 0.050 0.002 5 2 no 0.087 0 0
1 79 GLU QB 119 no 33.3 95.5 0.027 0.028 0.001 2 0 no 0.180 0 0
1 79 GLU QG 49 no 45.5 92.4 0.678 0.734 0.056 7 0 no 0.234 0 0
1 80 GLY QA 97 no 97.0 98.9 0.029 0.029 0.000 3 0 no 0.034 0 0
1 81 PHE QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 LYS QB 58 no 100.0 79.5 0.057 0.072 0.015 6 0 no 0.220 0 0
1 82 LYS QE 29 no 12.1 66.1 0.009 0.013 0.004 10 0 no 0.147 0 0
1 82 LYS QG 71 no 97.0 98.2 0.471 0.480 0.009 5 0 no 0.309 0 0
1 83 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 ARG QD 84 no 100.0 94.7 0.331 0.349 0.018 4 0 no 0.321 0 0
1 83 ARG QG 134 no 12.1 99.7 0.020 0.020 0.000 1 0 no 0.048 0 0
1 84 GLU QB 33 no 100.0 99.6 1.606 1.613 0.007 9 1 no 0.151 0 0
1 84 GLU QG 41 no 100.0 66.1 0.009 0.014 0.005 8 1 no 0.299 0 0
1 85 LEU QB 79 no 100.0 100.0 0.005 0.005 0.000 5 2 no 0.137 0 0
1 85 LEU QD 13 no 100.0 99.4 18.854 18.967 0.113 30 5 no 0.281 0 0
1 86 ASN QD 83 no 100.0 99.9 0.020 0.020 0.000 4 0 no 0.213 0 0
1 88 VAL QG 27 no 100.0 99.9 4.025 4.028 0.003 11 3 no 0.098 0 0
1 91 ASN QB 131 no 33.3 94.4 0.012 0.013 0.001 2 2 no 0.086 0 0
1 93 PRO QB 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 96 VAL QG 12 no 100.0 100.0 7.801 7.805 0.004 31 11 no 0.103 0 0
1 97 ILE QG 52 no 100.0 99.9 2.541 2.544 0.003 7 2 no 0.151 0 0
1 98 TYR QB 62 no 100.0 100.0 0.039 0.039 0.000 6 1 no 0.281 0 0
1 99 TRP QB 42 no 100.0 99.8 0.006 0.006 0.000 8 2 no 0.149 0 0
1 100 LEU QB 48 no 100.0 96.4 1.101 1.142 0.041 7 0 no 0.279 0 0
1 100 LEU QD 17 no 100.0 100.0 18.550 18.559 0.009 21 2 no 0.156 0 0
1 102 GLU QG 50 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.062 0 0
1 103 VAL QG 4 no 100.0 99.8 31.856 31.910 0.054 40 9 no 0.219 0 0
1 104 LYS QB 95 no 100.0 99.8 1.162 1.165 0.003 3 0 no 0.115 0 0
1 104 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 105 ASP QB 20 no 97.0 59.9 0.020 0.034 0.014 15 5 no 0.163 0 0
1 106 TYR QB 117 no 97.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 107 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 VAL QG 7 no 100.0 99.9 34.851 34.887 0.036 37 14 no 0.223 0 0
1 109 GLU QG 91 no 90.9 99.4 0.464 0.467 0.003 4 2 no 0.150 0 0
1 110 ILE QG 54 no 97.0 93.2 0.078 0.083 0.006 7 4 no 0.343 0 0
1 111 ARG QB 57 no 100.0 100.0 0.012 0.012 0.000 6 0 no 0.202 0 0
1 111 ARG QG 64 no 100.0 94.1 0.339 0.360 0.021 6 2 no 0.212 0 0
1 112 LEU QD 14 no 100.0 99.7 13.987 14.030 0.043 28 10 no 0.268 0 0
1 115 GLU QG 47 no 100.0 99.7 2.334 2.341 0.008 7 0 no 0.113 0 0
1 116 HIS QB 68 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.077 0 0
1 119 TYR QB 36 no 97.0 98.1 0.012 0.013 0.000 9 5 no 0.052 0 0
1 120 ARG QB 37 no 100.0 100.0 1.473 1.474 0.000 9 6 no 0.068 0 0
1 120 ARG QD 23 no 100.0 96.4 0.582 0.604 0.022 14 10 no 0.192 0 0
1 122 LEU QD 3 no 100.0 99.2 14.021 14.129 0.108 42 24 no 0.288 0 0
1 124 LEU QB 115 no 100.0 82.5 0.040 0.049 0.009 2 0 no 0.129 0 0
1 124 LEU QD 9 no 100.0 99.7 6.925 6.945 0.019 36 13 no 0.176 0 0
1 125 GLU QG 104 no 12.1 24.0 0.004 0.017 0.013 3 1 no 0.182 0 0
1 126 GLU QB 31 no 100.0 95.4 1.716 1.799 0.083 10 5 no 0.288 0 0
1 126 GLU QG 22 no 100.0 83.7 0.157 0.188 0.031 15 8 no 0.254 0 0
1 128 CYS QB 77 no 100.0 99.9 2.602 2.604 0.002 5 1 no 0.155 0 0
1 129 GLN QB 130 no 93.9 99.2 1.423 1.434 0.011 2 2 no 0.161 0 0
1 129 GLN QG 53 no 57.6 91.7 0.109 0.119 0.010 7 4 no 0.213 0 0
1 130 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 130 LEU QD 5 no 100.0 99.5 14.293 14.359 0.066 40 25 no 0.199 0 0
1 132 GLN QG 38 no 100.0 99.9 0.451 0.451 0.001 8 0 no 0.089 0 0
1 133 PHE QB 141 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 134 LYS QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 136 MET QG 67 no 100.0 98.9 2.087 2.111 0.024 6 4 no 0.202 0 0
1 137 LYS QB 114 no 18.2 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 140 LEU QD 15 no 100.0 99.9 13.884 13.894 0.010 26 8 no 0.116 0 0
1 141 GLN QB 30 no 100.0 99.0 0.285 0.287 0.003 10 4 no 0.086 0 0
1 141 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 141 GLN QG 51 no 100.0 99.7 2.075 2.080 0.005 7 2 no 0.115 0 0
1 142 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 145 GLN QB 70 no 100.0 78.0 0.008 0.010 0.002 5 0 no 0.070 0 0
1 145 GLN QG 113 no 54.5 23.7 0.003 0.012 0.009 2 0 no 0.174 0 0
1 146 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 147 LEU QD 16 no 100.0 100.0 17.731 17.736 0.006 25 6 no 0.156 0 0
1 150 ILE QG 61 no 21.2 61.9 0.013 0.021 0.008 6 1 no 0.343 0 0
1 151 GLU QG 111 no 24.2 18.8 0.007 0.039 0.032 2 0 no 0.259 0 0
stop_
save_
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