NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452437 |
2tmp   |
4214 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2tmp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 49
_Stereo_assign_list.Total_e_low_states 5.022
_Stereo_assign_list.Total_e_high_states 120.495
_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 1 CYS QB 90 no 0.0 0.0 0.000 0.013 0.013 8 4 no 0.327 0 0
1 2 SER QB 135 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.294 0 0
1 3 CYS QB 37 no 87.8 93.5 0.177 0.190 0.012 15 4 no 0.172 0 0
1 4 SER QB 55 no 100.0 99.3 1.399 1.408 0.010 12 2 no 0.196 0 0
1 5 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 PRO QG 139 no 100.0 0.0 0.000 0.010 0.010 2 2 no 0.196 0 0
1 7 HIS QB 103 no 100.0 99.6 0.674 0.677 0.003 6 0 no 0.166 0 0
1 8 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 PRO QD 122 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.183 0 0
1 9 GLN QE 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QE 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 PHE QB 20 no 100.0 97.7 3.324 3.403 0.078 20 0 no 0.484 0 0
1 12 PHE QD 133 no 100.0 100.0 6.382 6.382 0.000 2 0 no 0.000 0 0
1 13 CYS QB 63 no 100.0 96.8 0.776 0.801 0.025 11 0 no 0.220 0 0
1 14 ASN QB 54 no 100.0 0.0 0.000 0.085 0.085 12 0 no 0.307 0 0
1 14 ASN QD 81 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.133 0 0
1 16 ASP QB 30 no 100.0 94.5 1.775 1.878 0.103 17 4 no 0.279 0 0
1 17 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 34 20 no 0.000 0 0
1 18 VAL QG 5 no 100.0 100.0 0.648 0.648 0.000 33 10 no 0.000 0 0
1 19 ILE QG 75 no 100.0 96.2 0.228 0.237 0.009 9 0 no 0.193 0 0
1 20 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 32 4 no 0.000 0 0
1 26 GLU QG 121 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.260 0 0
1 27 LYS QB 24 no 100.0 87.1 0.521 0.598 0.077 19 7 no 0.221 0 0
1 27 LYS QG 36 no 100.0 0.0 0.000 0.074 0.074 16 8 no 0.221 0 0
1 28 GLU QG 67 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.177 0 0
1 29 VAL QG 10 no 100.0 100.0 4.970 4.970 0.000 28 14 no 0.000 0 0
1 30 ASP QB 48 no 100.0 87.8 0.573 0.653 0.080 13 2 no 0.302 0 0
1 31 SER QB 9 no 100.0 93.6 4.061 4.339 0.277 30 11 no 0.392 0 0
1 32 GLY QA 72 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.077 0 0
1 33 ASN QB 14 no 100.0 0.0 0.000 0.013 0.013 24 10 no 0.091 0 0
1 33 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ASP QB 12 no 100.0 92.6 0.349 0.376 0.028 24 6 no 0.127 0 0
1 35 ILE QG 101 no 100.0 0.0 0.000 0.057 0.057 6 0 no 0.257 0 0
1 36 TYR QB 47 no 100.0 96.3 0.418 0.434 0.016 13 2 no 0.144 0 0
1 37 GLY QA 29 no 100.0 99.0 2.322 2.344 0.022 17 4 no 0.142 0 0
1 38 ASN QB 25 no 100.0 89.4 0.647 0.724 0.077 19 8 no 0.248 0 0
1 38 ASN QD 73 no 100.0 0.0 0.000 0.006 0.006 10 6 no 0.205 0 0
1 39 PRO QB 100 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.083 0 0
1 39 PRO QD 111 no 100.0 0.0 0.000 0.017 0.017 6 4 no 0.146 0 0
1 40 ILE QG 15 no 100.0 84.2 0.226 0.269 0.042 23 6 no 0.272 0 0
1 41 LYS QB 35 no 100.0 90.3 0.883 0.977 0.094 16 6 no 0.392 0 0
1 41 LYS QE 77 no 100.0 95.3 0.725 0.761 0.036 9 3 no 0.382 0 0
1 42 ARG QB 68 no 100.0 94.3 0.231 0.245 0.014 10 3 no 0.168 0 0
1 43 ILE QG 26 no 100.0 99.2 1.273 1.284 0.011 18 4 no 0.269 0 0
1 44 GLN QE 115 no 100.0 94.1 1.348 1.433 0.085 5 1 no 0.334 0 0
1 44 GLN QG 43 no 100.0 0.0 0.000 0.042 0.042 14 4 no 0.236 0 0
1 45 TYR QB 19 no 100.0 77.5 0.012 0.015 0.003 21 4 no 0.099 0 0
1 45 TYR QD 137 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.038 0 0
1 46 GLU QB 41 no 100.0 92.7 1.174 1.267 0.093 14 1 no 0.383 0 0
1 47 ILE QG 17 no 100.0 98.4 4.143 4.212 0.069 22 1 no 0.214 0 0
1 48 LYS QB 60 no 0.0 0.0 0.000 0.069 0.069 12 4 no 0.319 0 0
1 49 GLN QB 123 no 100.0 0.0 0.000 0.026 0.026 4 2 no 0.242 0 0
1 49 GLN QE 28 no 100.0 93.2 0.957 1.026 0.069 17 3 no 0.313 0 0
1 50 ILE QG 74 no 100.0 91.2 1.024 1.123 0.099 9 0 no 0.311 0 0
1 51 LYS QB 49 no 100.0 82.9 0.350 0.423 0.072 13 3 no 0.264 0 0
1 51 LYS QE 91 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.107 0 0
1 51 LYS QG 52 no 100.0 98.6 0.309 0.313 0.004 13 5 no 0.135 0 0
1 53 PHE QB 34 no 20.4 100.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 54 LYS QB 89 no 100.0 0.0 0.000 0.029 0.029 8 4 no 0.202 0 0
1 54 LYS QG 113 no 100.0 99.3 3.818 3.845 0.028 5 0 no 0.347 0 0
1 55 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.059 0 0
1 56 PRO QB 127 no 100.0 100.0 0.122 0.122 0.000 3 0 no 0.018 0 0
1 56 PRO QG 94 no 100.0 95.8 1.361 1.421 0.060 7 0 no 0.399 0 0
1 57 GLU QB 51 no 100.0 94.4 1.548 1.639 0.091 13 4 no 0.255 0 0
1 57 GLU QG 88 no 100.0 0.0 0.000 0.075 0.075 8 4 no 0.248 0 0
1 58 LYS QB 71 no 100.0 90.8 0.957 1.055 0.097 10 4 no 0.333 0 0
1 58 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 59 ASP QB 64 no 100.0 34.0 0.086 0.253 0.167 11 1 no 0.424 0 0
1 60 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 61 GLU QB 50 no 100.0 74.3 0.810 1.089 0.279 13 4 no 0.316 0 0
1 61 GLU QG 87 no 87.8 0.0 0.000 0.170 0.170 8 4 no 0.297 0 0
1 62 PHE QB 80 no 100.0 96.8 1.668 1.722 0.054 8 0 no 0.302 0 0
1 62 PHE QD 142 no 100.0 99.9 16.949 16.959 0.011 1 1 no 0.234 0 0
1 63 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 64 TYR QB 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.061 0 0
1 67 PRO QB 95 no 100.0 99.7 0.312 0.313 0.001 7 2 no 0.126 0 0
1 67 PRO QD 107 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.036 0 0
1 67 PRO QG 82 no 100.0 100.0 0.053 0.053 0.000 8 2 no 0.271 0 0
1 68 SER QB 106 no 100.0 0.0 0.000 0.055 0.055 6 2 no 0.263 0 0
1 71 VAL QG 16 no 100.0 100.0 0.408 0.408 0.000 23 8 no 0.000 0 0
1 72 CYS QB 61 no 100.0 0.0 0.000 0.005 0.005 12 6 no 0.231 0 0
1 73 GLY QA 65 no 100.0 89.5 0.419 0.468 0.049 11 2 no 0.257 0 0
1 74 VAL QG 23 no 100.0 100.0 2.066 2.066 0.000 20 8 no 0.000 0 0
1 75 SER QB 105 no 0.0 0.0 0.000 0.029 0.029 6 2 no 0.289 0 0
1 76 LEU QB 79 no 100.0 92.2 0.433 0.469 0.036 8 0 no 0.225 0 0
1 76 LEU QD 2 no 100.0 100.0 0.995 0.995 0.000 42 12 no 0.000 0 0
1 77 ASP QB 99 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.262 0 0
1 78 VAL QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 80 GLY QA 132 no 100.0 0.0 0.000 0.067 0.067 2 0 no 0.262 0 0
1 81 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 82 LYS QB 70 no 91.8 0.0 0.000 0.060 0.060 10 4 no 0.185 0 0
1 82 LYS QG 86 no 14.3 0.0 0.000 0.052 0.052 8 4 no 0.185 0 0
1 83 GLU QB 78 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.211 0 0
1 84 TYR QB 11 no 100.0 98.0 2.029 2.070 0.041 24 5 no 0.195 0 0
1 84 TYR QD 140 yes 100.0 100.0 17.220 17.221 0.001 1 0 no 0.082 0 0
1 85 LEU QD 3 no 100.0 100.0 1.728 1.728 0.000 36 11 no 0.000 0 0
1 86 ILE QG 136 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.051 0 0
1 88 GLY QA 66 no 100.0 99.6 0.530 0.532 0.002 10 0 no 0.162 0 0
1 89 LYS QB 85 no 0.0 0.0 0.000 0.017 0.017 8 4 no 0.202 0 0
1 91 GLU QB 33 no 100.0 97.6 1.230 1.260 0.030 16 6 no 0.291 0 0
1 92 GLY QA 118 no 0.0 0.0 0.000 0.050 0.050 4 0 no 0.484 0 0
1 95 LYS QB 98 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.111 0 0
1 96 MET QB 8 no 100.0 0.0 0.000 0.028 0.028 32 12 no 0.291 0 0
1 96 MET QG 13 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.068 0 0
1 97 HIS QB 22 no 2.0 0.0 0.000 0.039 0.039 20 8 no 0.278 0 0
1 98 ILE QG 40 no 100.0 99.2 0.222 0.224 0.002 14 1 no 0.151 0 0
1 100 LEU QB 31 no 100.0 98.2 2.000 2.037 0.037 16 0 no 0.241 0 0
1 100 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0
1 101 CYS QB 58 no 2.0 0.0 0.000 0.075 0.075 12 4 no 0.332 0 0
1 102 ASP QB 53 no 100.0 96.1 0.018 0.019 0.001 12 0 no 0.153 0 0
1 103 PHE QB 69 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.130 0 0
1 104 ILE QG 57 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.130 0 0
1 105 VAL QG 7 no 100.0 100.0 5.262 5.262 0.000 32 9 no 0.000 0 0
1 106 PRO QB 76 no 100.0 99.9 0.412 0.412 0.000 9 2 no 0.019 0 0
1 106 PRO QD 42 no 100.0 100.0 0.550 0.550 0.000 14 4 no 0.000 0 0
1 106 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 TRP QB 39 no 100.0 89.9 0.935 1.040 0.105 14 0 no 0.294 0 0
1 108 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 21 no 100.0 0.0 0.000 0.058 0.058 20 8 no 0.274 0 0
1 110 LEU QD 1 no 100.0 100.0 1.331 1.331 0.000 53 14 no 0.000 0 0
1 111 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 114 GLN QB 44 no 59.2 3.6 0.002 0.058 0.056 14 6 no 0.252 0 0
1 114 GLN QE 114 no 77.6 100.0 0.046 0.046 0.000 5 1 no 0.000 0 0
1 115 LYS QE 18 no 100.0 98.6 3.613 3.664 0.051 22 10 no 0.229 0 0
1 115 LYS QG 32 no 100.0 89.7 1.163 1.297 0.134 16 5 no 0.396 0 0
1 116 LYS QG 46 no 100.0 99.1 1.039 1.049 0.009 13 0 no 0.176 0 0
1 117 SER QB 27 no 100.0 87.8 1.013 1.153 0.140 17 0 no 0.389 0 0
1 118 LEU QB 97 no 0.0 0.0 0.000 0.017 0.017 6 0 no 0.265 0 0
1 118 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 119 ASN QD 93 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.227 0 0
1 120 HIS QB 130 no 100.0 0.0 0.000 0.030 0.030 2 0 no 0.297 0 0
1 121 ARG QB 129 no 0.0 0.0 0.000 0.025 0.025 2 0 no 0.231 0 0
1 122 TYR QB 128 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.157 0 0
1 123 GLN QB 62 no 91.8 0.0 0.000 0.250 0.250 12 8 no 0.435 0 0
1 123 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 123 GLN QG 84 no 18.4 0.0 0.000 0.132 0.132 8 4 no 0.237 0 0
1 124 MET QB 83 no 87.8 0.0 0.000 0.129 0.129 8 4 no 0.324 0 0
1 124 MET QG 56 no 10.2 0.0 0.000 0.076 0.076 12 4 no 0.472 0 0
1 126 CYS QB 96 no 100.0 0.0 0.000 0.033 0.033 6 0 no 0.239 0 0
1 127 GLU QB 116 no 98.0 98.5 1.228 1.247 0.019 4 0 no 0.305 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 11:28:08 PM GMT (wattos1)