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 |
|
|
502134 |
2l9p   |
17481 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_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 20
_Stereo_assign_list.Total_e_low_states 1.306
_Stereo_assign_list.Total_e_high_states 140.361
_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 ILE QG 155 no 70.0 99.3 0.380 0.383 0.003 4 0 no 0.170 0 0
1 4 GLU QB 103 no 20.0 99.7 0.115 0.116 0.000 14 0 no 0.070 0 0
1 4 GLU QG 112 no 5.0 22.4 0.001 0.004 0.003 13 0 no 0.132 0 0
1 5 LYS QB 74 no 15.0 57.2 0.010 0.017 0.007 19 0 no 0.263 0 0
1 7 LYS QB 77 no 80.0 99.0 0.150 0.152 0.002 19 2 no 0.115 0 0
1 7 LYS QD 138 no 50.0 99.9 0.324 0.325 0.000 9 1 no 0.043 0 0
1 8 ASN QB 58 no 100.0 99.8 1.803 1.807 0.004 22 8 no 0.164 0 0
1 8 ASN QD 66 no 95.0 99.6 0.005 0.005 0.000 21 8 no 0.136 0 0
1 9 LYS QB 75 no 85.0 99.2 0.521 0.526 0.004 19 1 no 0.140 0 0
1 9 LYS QD 140 no 60.0 4.5 0.000 0.008 0.008 9 2 no 0.255 0 0
1 9 LYS QG 132 no 100.0 100.0 0.000 0.000 0.000 10 1 no 0.070 0 0
1 11 ILE QG 85 no 35.0 100.0 0.017 0.017 0.000 18 0 no 0.000 0 0
1 12 PHE QB 8 no 55.0 33.3 0.028 0.085 0.057 39 10 no 0.290 0 0
1 14 ARG QB 71 no 90.0 97.2 0.119 0.122 0.003 20 10 no 0.199 0 0
1 14 ARG QD 73 no 25.0 96.4 0.065 0.068 0.002 20 12 no 0.150 0 0
1 14 ARG QG 89 no 85.0 62.1 0.001 0.002 0.001 18 8 no 0.152 0 0
1 16 PHE QB 26 no 100.0 99.9 0.157 0.158 0.000 28 8 no 0.050 0 0
1 17 SER QB 151 no 65.0 100.0 0.125 0.125 0.000 6 0 no 0.013 0 0
1 19 PRO QB 154 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 19 PRO QD 125 no 55.0 100.0 0.097 0.097 0.000 12 9 no 0.000 0 0
1 19 PRO QG 129 no 100.0 98.5 3.437 3.488 0.051 11 11 no 0.422 0 0
1 21 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 21 8 no 0.000 0 0
1 21 ASN QD 136 no 100.0 100.0 0.008 0.008 0.000 10 8 no 0.231 0 0
1 22 LYS QB 81 no 5.0 39.1 0.004 0.011 0.007 19 7 no 0.195 0 0
1 22 LYS QG 88 no 55.0 91.7 0.766 0.836 0.069 18 5 no 0.422 0 0
1 23 VAL QG 2 no 100.0 100.0 7.217 7.217 0.000 59 19 no 0.030 0 0
1 24 PHE QB 49 no 100.0 100.0 0.909 0.909 0.000 23 3 no 0.086 0 0
1 25 ASP QB 54 no 95.0 100.0 0.827 0.827 0.000 22 2 no 0.054 0 0
1 27 TYR QB 111 no 95.0 76.4 0.023 0.030 0.007 13 0 no 0.271 0 0
1 30 ARG QB 57 no 90.0 99.1 0.217 0.219 0.002 22 6 no 0.143 0 0
1 30 ARG QG 33 no 100.0 94.1 0.779 0.828 0.049 26 7 no 0.376 0 0
1 31 GLU QG 92 no 60.0 76.8 0.025 0.033 0.008 17 2 no 0.174 0 0
1 32 LEU QB 41 no 35.0 93.3 0.012 0.013 0.001 24 4 no 0.095 0 0
1 32 LEU QD 13 no 100.0 99.1 7.779 7.851 0.072 34 15 no 0.328 0 0
1 33 PHE QB 48 no 100.0 100.0 0.093 0.093 0.000 23 2 no 0.000 0 0
1 34 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 34 GLU QG 67 no 60.0 72.0 0.155 0.215 0.060 21 10 no 0.376 0 0
1 35 GLN QB 39 no 100.0 97.9 0.559 0.570 0.012 25 12 no 0.181 0 0
1 35 GLN QE 84 no 100.0 100.0 0.382 0.382 0.000 19 15 no 0.000 0 0
1 35 GLN QG 52 no 100.0 99.7 1.484 1.489 0.004 23 15 no 0.179 0 0
1 36 TRP QB 37 no 85.0 99.9 0.104 0.105 0.000 25 9 no 0.026 0 0
1 37 PHE QB 31 no 10.0 97.9 0.002 0.002 0.000 26 4 no 0.027 0 0
1 38 HIS QB 96 no 10.0 91.9 0.009 0.009 0.001 16 5 no 0.096 0 0
1 39 PRO QB 117 no 100.0 99.8 0.655 0.656 0.001 13 3 no 0.087 0 0
1 39 PRO QD 80 no 10.0 100.0 0.001 0.001 0.000 19 4 no 0.000 0 0
1 41 ASP QB 139 no 5.0 86.1 0.003 0.003 0.000 9 2 no 0.096 0 0
1 43 SER QB 70 no 10.0 100.0 0.001 0.001 0.000 20 5 no 0.000 0 0
1 44 VAL QG 6 no 100.0 99.9 6.706 6.710 0.004 55 13 no 0.112 0 0
1 46 VAL QG 9 no 100.0 100.0 9.076 9.076 0.000 36 8 no 0.000 0 0
1 47 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 23 1 no 0.000 0 0
1 49 PHE QB 44 no 90.0 86.5 0.005 0.006 0.001 24 8 no 0.158 0 0
1 50 ASN QB 97 no 100.0 100.0 0.001 0.001 0.000 16 7 no 0.065 0 0
1 50 ASN QD 128 no 100.0 100.0 0.002 0.002 0.000 11 8 no 0.158 0 0
1 53 LYS QB 120 no 35.0 91.2 0.040 0.044 0.004 12 1 no 0.179 0 0
1 54 GLY QA 115 no 45.0 100.0 0.044 0.044 0.000 13 2 no 0.000 0 0
1 55 GLY QA 46 no 65.0 97.7 0.069 0.071 0.002 24 10 no 0.158 0 0
1 58 PHE QB 17 no 100.0 100.0 1.012 1.012 0.000 30 2 no 0.048 0 0
1 61 ILE QG 30 no 100.0 99.9 5.325 5.329 0.004 26 2 no 0.123 0 0
1 62 GLN QB 32 no 70.0 99.5 0.807 0.811 0.004 26 7 no 0.127 0 0
1 62 GLN QE 122 no 40.0 4.7 0.001 0.024 0.023 12 4 no 0.328 0 0
1 62 GLN QG 21 no 100.0 99.1 0.433 0.437 0.004 29 6 no 0.101 0 0
1 64 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 64 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 25 9 no 0.000 0 0
1 64 PRO QG 102 no 80.0 99.8 0.333 0.334 0.001 15 10 no 0.096 0 0
1 65 GLN QB 153 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 65 GLN QE 159 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 65 GLN QG 160 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 TYR QB 53 no 5.0 100.0 0.019 0.019 0.000 22 0 no 0.000 0 0
1 73 GLU QB 126 no 15.0 100.0 0.076 0.076 0.000 11 2 no 0.000 0 0
1 73 GLU QG 79 no 100.0 99.7 0.846 0.849 0.003 19 3 no 0.134 0 0
1 74 TYR QB 25 no 100.0 100.0 1.406 1.406 0.000 28 5 no 0.000 0 0
1 75 LEU QB 137 no 5.0 88.7 0.008 0.009 0.001 9 1 no 0.099 0 0
1 76 GLN QB 98 no 95.0 99.8 1.034 1.035 0.002 15 2 no 0.099 0 0
1 76 GLN QG 156 no 10.0 97.6 0.079 0.081 0.002 4 1 no 0.169 0 0
1 77 VAL QG 5 no 100.0 99.9 7.010 7.020 0.009 56 6 no 0.221 0 0
1 78 ASP QB 69 no 90.0 99.9 1.350 1.351 0.001 20 3 no 0.094 0 0
1 80 PRO QB 40 no 100.0 99.7 1.463 1.468 0.005 24 3 no 0.152 0 0
1 80 PRO QD 142 no 95.0 100.0 0.626 0.626 0.000 8 0 no 0.040 0 0
1 82 TYR QB 78 no 100.0 100.0 0.000 0.000 0.000 19 3 no 0.084 0 0
1 83 ILE QG 68 no 5.0 99.5 0.028 0.028 0.000 20 1 no 0.045 0 0
1 85 TYR QB 16 no 100.0 100.0 0.515 0.515 0.000 30 0 no 0.000 0 0
1 86 LEU QB 50 no 100.0 100.0 0.224 0.224 0.000 23 6 no 0.000 0 0
1 86 LEU QD 10 no 100.0 100.0 9.904 9.908 0.005 35 10 no 0.158 0 0
1 87 ASP QB 20 no 90.0 95.9 0.396 0.413 0.017 29 5 no 0.228 0 0
1 88 TYR QB 27 no 100.0 99.6 0.570 0.572 0.002 27 3 no 0.134 0 0
1 89 PHE QB 28 no 20.0 87.9 0.070 0.079 0.010 27 12 no 0.201 0 0
1 92 SER QB 110 no 100.0 100.0 0.000 0.000 0.000 13 0 no 0.081 0 0
1 93 LYS QB 86 no 75.0 95.6 0.168 0.176 0.008 18 3 no 0.264 0 0
1 93 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 94 GLY QA 35 no 85.0 98.8 0.196 0.199 0.002 25 3 no 0.094 0 0
1 95 GLU QB 104 no 55.0 98.9 0.600 0.607 0.007 14 1 no 0.237 0 0
1 95 GLU QG 127 no 60.0 98.9 0.518 0.523 0.006 11 4 no 0.264 0 0
1 96 LYS QD 101 no 100.0 99.6 4.203 4.220 0.017 15 7 no 0.285 0 0
1 96 LYS QE 60 no 100.0 99.6 0.801 0.804 0.003 22 13 no 0.160 0 0
1 96 LYS QG 59 no 70.0 100.0 0.225 0.225 0.000 22 10 no 0.000 0 0
1 97 ASP QB 93 no 25.0 77.2 0.106 0.138 0.031 17 6 no 0.399 0 0
1 99 SER QB 131 no 30.0 100.0 0.277 0.277 0.000 10 1 no 0.026 0 0
1 100 MET QB 82 no 55.0 90.9 0.157 0.173 0.016 19 10 no 0.232 0 0
1 100 MET QG 116 no 90.0 98.7 0.430 0.436 0.006 13 3 no 0.131 0 0
1 101 PRO QB 152 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 101 PRO QD 90 no 65.0 92.6 0.096 0.103 0.008 18 9 no 0.200 0 0
1 101 PRO QG 149 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.045 0 0
1 102 GLY QA 87 no 55.0 100.0 0.050 0.050 0.000 18 4 no 0.004 0 0
1 103 MET QB 23 no 100.0 95.1 0.016 0.017 0.001 29 11 no 0.228 0 0
1 103 MET QG 64 no 40.0 39.7 0.005 0.013 0.008 21 8 no 0.202 0 0
1 105 ILE QG 14 no 95.0 78.2 0.380 0.486 0.106 32 5 no 0.400 0 0
1 107 LEU QB 99 no 100.0 99.8 3.743 3.752 0.009 15 4 no 0.151 0 0
1 108 ASN QB 19 no 55.0 94.3 0.173 0.184 0.010 30 6 no 0.185 0 0
1 108 ASN QD 123 no 80.0 99.1 0.240 0.242 0.002 12 6 no 0.123 0 0
1 113 LYS QB 144 no 20.0 100.0 0.030 0.030 0.000 8 2 no 0.012 0 0
1 113 LYS QG 157 no 10.0 94.8 0.003 0.004 0.000 4 2 no 0.060 0 0
1 114 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 115 LYS QB 62 no 100.0 99.9 1.195 1.196 0.001 21 2 no 0.107 0 0
1 115 LYS QG 114 no 40.0 89.3 0.007 0.008 0.001 13 2 no 0.092 0 0
1 118 VAL QG 18 no 100.0 99.6 7.846 7.876 0.030 30 5 no 0.264 0 0
1 120 SER QB 12 no 60.0 38.4 0.041 0.106 0.065 34 14 no 0.290 0 0
1 122 SER QB 15 no 95.0 58.6 0.030 0.051 0.021 31 1 no 0.420 0 0
1 124 PHE QB 24 no 100.0 96.4 0.476 0.494 0.018 28 2 no 0.228 0 0
1 125 PRO QB 95 no 100.0 100.0 0.005 0.005 0.000 17 7 no 0.142 0 0
1 125 PRO QD 38 no 100.0 97.8 4.447 4.545 0.099 25 10 no 0.429 0 0
1 128 SER QB 143 no 70.0 96.5 0.111 0.115 0.004 8 2 no 0.171 0 0
1 131 GLN QE 55 no 5.0 94.9 0.007 0.008 0.000 22 5 no 0.088 0 0
1 131 GLN QG 100 no 70.0 87.0 0.395 0.454 0.059 15 7 no 0.290 0 0
1 132 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 132 GLN QG 94 no 100.0 99.7 1.437 1.442 0.005 17 7 no 0.153 0 0
1 134 ILE QG 61 no 100.0 100.0 0.001 0.001 0.000 21 0 no 0.106 0 0
1 135 ASP QB 91 no 65.0 99.8 0.476 0.477 0.001 17 1 no 0.143 0 0
1 136 MET QB 76 no 100.0 99.3 0.411 0.414 0.003 19 2 no 0.241 0 0
1 136 MET QG 158 no 15.0 99.3 0.039 0.039 0.000 3 2 no 0.051 0 0
1 137 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 138 VAL QG 7 no 100.0 99.7 2.096 2.102 0.006 42 6 no 0.241 0 0
1 139 GLU QG 146 no 10.0 100.0 0.115 0.115 0.000 7 0 no 0.000 0 0
1 141 GLY QA 113 no 100.0 77.0 0.003 0.004 0.001 13 2 no 0.289 0 0
1 142 MET QB 51 no 15.0 100.0 0.024 0.024 0.000 23 9 no 0.000 0 0
1 142 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 20 11 no 0.000 0 0
1 143 ASN QB 43 no 5.0 95.7 0.001 0.001 0.000 24 7 no 0.026 0 0
1 143 ASN QD 134 no 75.0 100.0 0.119 0.119 0.000 10 7 no 0.000 0 0
1 144 SER QB 130 no 90.0 100.0 0.735 0.735 0.000 10 1 no 0.066 0 0
1 146 LEU QB 63 no 30.0 99.3 0.099 0.100 0.001 21 6 no 0.122 0 0
1 146 LEU QD 11 no 100.0 98.8 4.605 4.662 0.057 35 15 no 0.323 0 0
1 147 ASN QB 45 no 75.0 98.7 0.078 0.079 0.001 24 9 no 0.121 0 0
1 147 ASN QD 135 no 95.0 83.6 0.005 0.006 0.001 10 8 no 0.210 0 0
1 148 GLN QB 34 no 50.0 99.8 0.041 0.041 0.000 26 14 no 0.026 0 0
1 148 GLN QE 83 no 90.0 99.5 0.186 0.187 0.001 19 15 no 0.121 0 0
1 148 GLN QG 29 no 5.0 96.3 0.011 0.011 0.000 27 14 no 0.089 0 0
1 149 LEU QB 22 no 100.0 97.4 0.023 0.024 0.001 29 10 no 0.078 0 0
1 149 LEU QD 3 no 100.0 99.7 3.754 3.767 0.013 58 25 no 0.233 0 0
1 150 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 150 GLU QG 107 no 50.0 99.7 0.107 0.107 0.000 14 5 no 0.069 0 0
1 151 LYS QG 109 no 20.0 88.5 0.001 0.001 0.000 13 0 no 0.027 0 0
1 152 LEU QB 42 no 50.0 100.0 0.013 0.013 0.000 24 7 no 0.000 0 0
1 152 LEU QD 4 no 100.0 99.2 5.505 5.547 0.042 57 25 no 0.299 0 0
1 153 LEU QB 56 no 15.0 100.0 0.002 0.002 0.000 22 6 no 0.000 0 0
1 153 LEU QD 1 no 100.0 99.3 9.220 9.282 0.061 73 29 no 0.299 0 0
1 154 ASN QB 106 no 100.0 100.0 0.808 0.808 0.000 14 5 no 0.040 0 0
1 154 ASN QD 118 no 80.0 62.8 0.030 0.047 0.018 13 8 no 0.249 0 0
1 155 GLN QG 105 no 45.0 99.8 0.619 0.620 0.001 14 2 no 0.099 0 0
1 156 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 157 LEU QB 133 no 90.0 98.7 0.640 0.648 0.009 10 2 no 0.231 0 0
1 157 LEU QD 121 no 100.0 99.9 2.026 2.028 0.002 12 3 no 0.143 0 0
1 158 GLU QG 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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