NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388552 |
1n4c   |
4716 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n4c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 153
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 18.3
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 9.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.004
_Stereo_assign_list.Total_e_high_states 205.482
_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 47 LYS QB 140 no 95.0 95.2 0.007 0.008 0.000 2 0 no 0.319 0 0
1 51 PHE QB 67 no 55.0 89.3 0.150 0.168 0.018 6 0 no 0.592 0 1
1 52 GLU QB 107 no 5.0 81.5 0.003 0.004 0.001 4 0 no 0.099 0 0
1 53 ASP QB 38 no 65.0 84.3 0.063 0.075 0.012 9 0 no 0.876 0 3
1 54 LEU QB 112 no 95.0 95.3 0.007 0.007 0.000 4 2 no 0.171 0 0
1 54 LEU QD 42 no 65.0 55.9 0.561 1.005 0.443 9 2 yes 1.693 4 5
1 55 LEU QB 73 no 85.0 99.5 0.011 0.011 0.000 6 2 no 0.343 0 0
1 55 LEU QD 111 no 55.0 18.7 0.006 0.030 0.024 4 2 no 0.499 0 0
1 58 GLN QB 123 no 90.0 89.3 0.014 0.016 0.002 3 0 no 0.266 0 0
1 61 ASN QB 106 no 60.0 42.8 0.007 0.017 0.009 4 0 no 0.310 0 0
1 61 ASN QD 152 no 10.0 99.4 0.000 0.000 0.000 1 0 no 0.001 0 0
1 63 HIS QB 66 no 75.0 10.5 0.002 0.022 0.019 6 0 no 0.324 0 0
1 64 LYS QB 122 no 30.0 49.9 0.028 0.056 0.028 3 0 no 0.458 0 0
1 65 ASP QB 65 no 35.0 60.4 0.072 0.120 0.047 6 0 no 0.672 0 2
1 66 LYS QB 139 no 30.0 84.9 0.010 0.012 0.002 2 0 no 0.169 0 0
1 67 LYS QB 138 no 95.0 99.8 0.017 0.017 0.000 2 0 no 0.352 0 0
1 68 GLY QA 41 no 20.0 40.6 0.013 0.033 0.020 9 2 no 0.392 0 0
1 69 PRO QB 151 no 85.0 81.7 0.019 0.023 0.004 1 0 no 0.389 0 0
1 69 PRO QG 90 no 45.0 87.1 0.052 0.059 0.008 5 2 no 0.392 0 0
1 70 ARG QB 105 no 70.0 73.2 0.030 0.041 0.011 4 0 no 0.198 0 0
1 72 ILE QG 121 no 100.0 10.9 0.000 0.001 0.001 3 0 no 0.132 0 0
1 74 GLU QB 55 no 80.0 25.2 0.000 0.000 0.000 7 0 no 0.063 0 0
1 75 MET QG 84 no 50.0 3.9 0.005 0.117 0.113 5 0 no 0.550 0 1
1 76 ARG QG 64 no 75.0 35.3 0.050 0.142 0.092 6 0 no 0.591 0 6
1 77 LYS QG 120 no 100.0 100.0 0.077 0.077 0.000 3 0 no 0.630 0 4
1 78 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 80 MET QG 63 no 75.0 25.1 0.008 0.033 0.025 6 0 no 0.263 0 0
1 82 LYS QB 104 no 60.0 93.2 0.004 0.005 0.000 4 0 no 0.064 0 0
1 84 MET QG 150 no 20.0 20.5 0.004 0.019 0.015 1 0 no 0.549 0 1
1 85 ASP QB 54 no 90.0 65.7 0.529 0.806 0.276 7 0 yes 1.188 4 4
1 86 PRO QB 149 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PRO QG 148 yes 100.0 97.9 0.446 0.455 0.009 1 0 no 0.208 0 0
1 87 GLU QB 124 no 45.0 19.0 0.037 0.193 0.156 3 1 yes 1.113 1 6
1 87 GLU QG 153 no 30.0 21.8 0.000 0.002 0.001 1 1 no 0.013 0 0
1 88 LYS QB 102 no 70.0 78.3 0.179 0.228 0.050 4 0 yes 1.180 2 3
1 89 LEU QB 147 no 10.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 89 LEU QD 146 no 65.0 1.4 0.000 0.012 0.012 1 0 no 0.436 0 0
1 90 LYS QB 118 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.259 0 0
1 90 LYS QD 145 no 60.0 42.1 0.076 0.180 0.104 1 0 no 0.955 0 5
1 91 ILE QG 108 no 90.0 94.0 0.095 0.101 0.006 4 1 no 0.138 0 0
1 92 LEU QB 89 no 100.0 94.8 0.164 0.173 0.009 5 2 no 0.103 0 0
1 92 LEU QD 88 yes 100.0 100.0 0.362 0.362 0.000 5 2 no 0.000 0 0
1 93 GLU QB 137 no 100.0 57.1 0.022 0.039 0.017 2 0 no 0.169 0 0
1 93 GLU QG 117 no 55.0 43.7 0.020 0.045 0.026 3 0 no 0.373 0 0
1 94 TRP QB 19 no 100.0 98.8 3.356 3.398 0.042 14 1 no 0.160 0 0
1 95 ILE QG 83 no 100.0 100.0 0.754 0.754 0.000 5 0 no 0.000 0 0
1 96 GLU QB 136 no 100.0 71.0 0.018 0.025 0.007 2 0 no 0.097 0 0
1 96 GLU QG 101 no 100.0 69.7 0.006 0.008 0.002 4 0 no 0.138 0 0
1 97 GLY QA 33 yes 100.0 97.1 0.403 0.415 0.012 10 0 no 0.124 0 0
1 98 LYS QE 116 no 50.0 26.2 0.005 0.018 0.013 3 0 no 0.310 0 0
1 100 ARG QB 82 yes 100.0 93.8 0.945 1.007 0.062 5 0 no 0.244 0 0
1 101 ASN QB 27 no 100.0 93.4 0.896 0.960 0.063 12 7 no 0.262 0 0
1 101 ASN QD 12 no 100.0 98.6 3.381 3.431 0.050 21 6 no 0.187 0 0
1 102 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 103 ARG QB 81 no 25.0 100.0 0.141 0.141 0.000 5 0 no 0.000 0 0
1 103 ARG QD 44 yes 85.0 87.3 0.106 0.122 0.015 9 5 no 0.271 0 0
1 103 ARG QG 57 no 100.0 96.6 0.481 0.498 0.017 7 2 no 0.191 0 0
1 105 LEU QB 39 no 100.0 95.2 0.512 0.537 0.026 9 1 no 0.211 0 0
1 105 LEU QD 3 no 100.0 99.6 21.722 21.814 0.091 45 4 no 0.206 0 0
1 106 LEU QB 135 no 100.0 99.8 0.119 0.119 0.000 2 0 no 0.029 0 0
1 106 LEU QD 8 yes 100.0 98.4 8.486 8.623 0.137 31 6 no 0.308 0 0
1 107 SER QB 68 no 70.0 25.1 0.002 0.007 0.005 6 1 no 0.266 0 0
1 109 MET QG 134 no 45.0 32.1 0.007 0.023 0.015 2 0 no 0.188 0 0
1 110 HIS QB 21 yes 100.0 94.5 0.821 0.869 0.048 14 2 no 0.266 0 0
1 112 VAL QG 1 no 100.0 99.3 11.358 11.443 0.085 51 2 no 0.258 0 0
1 113 LEU QB 32 yes 100.0 99.8 0.108 0.108 0.000 11 8 no 0.038 0 0
1 113 LEU QD 2 no 100.0 99.1 23.160 23.369 0.209 47 13 no 0.249 0 0
1 114 TRP QB 133 no 100.0 100.0 0.092 0.092 0.000 2 0 no 0.000 0 0
1 116 GLY QA 15 no 55.0 12.2 0.000 0.003 0.003 16 0 no 0.181 0 0
1 117 GLU QB 28 no 95.0 90.2 0.025 0.028 0.003 11 0 no 0.188 0 0
1 117 GLU QG 45 yes 80.0 78.4 0.300 0.382 0.083 8 0 no 0.808 0 1
1 119 LYS QB 87 no 95.0 52.8 0.098 0.185 0.087 5 1 no 0.881 0 1
1 119 LYS QG 53 no 50.0 78.3 0.174 0.222 0.048 7 0 no 0.958 0 4
1 120 TRP QB 49 no 100.0 82.5 0.013 0.016 0.003 8 3 no 0.369 0 0
1 121 LYS QB 141 no 45.0 100.0 0.002 0.002 0.000 2 1 no 0.000 0 0
1 121 LYS QG 143 no 95.0 99.6 0.001 0.001 0.000 2 2 no 0.171 0 0
1 122 PRO QB 59 no 100.0 84.1 0.091 0.108 0.017 7 6 no 0.440 0 0
1 122 PRO QD 56 no 100.0 100.0 0.453 0.453 0.000 7 1 no 0.000 0 0
1 122 PRO QG 100 yes 100.0 99.0 0.871 0.880 0.009 4 0 no 0.151 0 0
1 123 VAL QG 72 no 100.0 99.6 1.761 1.768 0.006 6 2 no 0.134 0 0
1 124 GLY QA 11 yes 100.0 90.8 0.874 0.962 0.088 23 1 no 0.270 0 0
1 125 MET QB 99 no 100.0 97.1 0.020 0.020 0.001 4 0 no 0.152 0 0
1 125 MET QG 98 no 90.0 71.4 0.006 0.008 0.002 4 0 no 0.162 0 0
1 127 ASP QB 58 no 100.0 99.6 0.323 0.325 0.001 7 3 no 0.075 0 0
1 128 LEU QD 26 yes 100.0 98.7 10.846 10.985 0.139 12 4 no 0.198 0 0
1 129 VAL QG 9 no 100.0 99.4 11.652 11.728 0.076 31 14 no 0.268 0 0
1 131 PRO QB 91 yes 90.0 95.5 1.088 1.139 0.051 5 3 no 0.553 0 1
1 131 PRO QD 34 no 85.0 65.6 0.025 0.038 0.013 10 2 no 0.388 0 0
1 131 PRO QG 125 no 10.0 20.6 0.008 0.040 0.032 3 3 no 0.483 0 0
1 132 GLU QB 97 no 55.0 62.0 0.120 0.194 0.074 4 0 no 0.790 0 2
1 132 GLU QG 96 no 45.0 56.8 0.060 0.106 0.046 4 0 no 0.541 0 1
1 133 GLN QE 17 no 100.0 97.8 0.238 0.243 0.005 16 6 no 0.061 0 0
1 133 GLN QG 110 yes 100.0 99.1 0.383 0.387 0.003 4 2 no 0.160 0 0
1 134 VAL QG 6 yes 100.0 94.3 12.021 12.754 0.733 37 5 yes 1.203 1 3
1 135 LYS QB 95 no 70.0 79.2 0.036 0.045 0.009 4 0 no 0.414 0 0
1 136 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 VAL QG 10 no 100.0 98.6 8.037 8.147 0.110 26 7 no 0.440 0 0
1 138 TYR QB 131 no 100.0 99.6 0.023 0.023 0.000 2 0 no 0.191 0 0
1 139 ARG QB 114 no 45.0 15.6 0.096 0.613 0.518 3 0 yes 1.325 1 21
1 139 ARG QG 80 no 65.0 34.4 0.286 0.832 0.546 5 0 yes 1.257 5 13
1 140 LYS QB 79 no 75.0 53.4 0.003 0.005 0.003 5 0 no 0.187 0 0
1 142 VAL QG 4 no 100.0 99.6 6.901 6.930 0.029 43 16 no 0.154 0 0
1 143 LEU QB 78 no 85.0 48.7 0.043 0.088 0.045 5 0 no 0.404 0 0
1 143 LEU QD 62 yes 100.0 99.8 0.888 0.889 0.002 6 0 no 0.104 0 0
1 144 VAL QG 7 yes 100.0 99.4 15.630 15.730 0.100 37 7 yes 1.302 1 1
1 145 VAL QG 5 no 100.0 99.8 21.136 21.169 0.033 39 16 no 0.193 0 0
1 146 HIS QB 77 no 100.0 100.0 0.011 0.011 0.000 5 0 no 0.000 0 0
1 147 PRO QD 130 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 LYS QB 129 no 95.0 82.6 0.012 0.014 0.002 2 0 no 0.222 0 0
1 149 LYS QD 144 no 5.0 98.8 0.069 0.070 0.001 1 0 no 0.118 0 0
1 149 LYS QG 94 no 75.0 78.7 0.001 0.002 0.000 4 0 no 0.148 0 0
1 152 GLY QA 46 yes 100.0 98.8 0.211 0.214 0.002 8 1 no 0.078 0 0
1 153 GLN QB 22 yes 100.0 95.2 0.102 0.107 0.005 14 4 no 0.095 0 0
1 153 GLN QE 23 no 100.0 78.3 0.312 0.398 0.086 14 9 no 0.250 0 0
1 153 GLN QG 43 no 100.0 85.2 0.494 0.580 0.086 9 3 no 0.250 0 0
1 154 PRO QB 76 yes 100.0 98.9 1.032 1.043 0.011 5 0 no 0.135 0 0
1 154 PRO QD 30 no 55.0 86.5 0.040 0.046 0.006 11 3 no 0.354 0 0
1 155 TYR QB 71 no 10.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 156 GLU QB 48 yes 85.0 79.6 1.216 1.528 0.312 8 2 yes 1.348 3 6
1 157 GLN QE 109 no 60.0 97.6 0.641 0.657 0.016 4 2 no 0.542 0 1
1 158 TYR QB 52 no 100.0 91.4 0.481 0.527 0.045 7 0 no 0.250 0 0
1 160 LYS QE 142 no 35.0 49.7 0.015 0.031 0.015 2 2 no 0.542 0 1
1 161 MET QB 93 yes 100.0 100.0 0.411 0.411 0.000 4 0 no 0.000 0 0
1 161 MET QG 51 no 70.0 57.8 0.160 0.278 0.117 7 0 no 0.510 0 1
1 162 ILE QG 113 yes 85.0 80.6 0.253 0.314 0.061 3 0 no 0.486 0 0
1 163 PHE QB 70 no 90.0 88.5 0.011 0.012 0.001 6 2 no 0.225 0 0
1 164 MET QG 69 no 100.0 99.8 0.463 0.464 0.001 6 2 no 0.070 0 0
1 165 GLU QB 61 yes 100.0 96.0 0.144 0.150 0.006 6 0 no 0.122 0 0
1 165 GLU QG 75 no 70.0 41.7 0.074 0.177 0.103 5 0 no 0.774 0 8
1 166 LEU QB 86 no 95.0 60.8 0.026 0.043 0.017 5 1 no 0.265 0 0
1 166 LEU QD 13 no 100.0 90.3 0.546 0.605 0.059 17 6 no 0.276 0 0
1 167 ASN QB 47 no 100.0 58.9 0.044 0.074 0.030 8 2 no 0.249 0 0
1 167 ASN QD 16 no 100.0 99.0 4.299 4.344 0.045 16 6 no 0.249 0 0
1 168 ASP QB 85 no 65.0 39.8 0.028 0.070 0.042 5 1 no 0.359 0 0
1 170 TRP QB 20 yes 100.0 98.5 2.532 2.570 0.038 14 2 no 0.194 0 0
1 171 SER QB 40 no 90.0 60.4 0.038 0.064 0.025 9 2 no 0.588 0 3
1 172 GLU QG 36 no 60.0 32.4 0.242 0.748 0.506 10 4 yes 0.926 0 24
1 173 PHE QB 29 yes 100.0 99.1 0.198 0.200 0.002 11 2 no 0.059 0 0
1 174 GLU QG 25 no 75.0 91.7 0.048 0.052 0.004 13 6 no 0.563 0 1
1 175 ASN QD 24 no 100.0 70.3 0.291 0.414 0.123 13 4 no 0.588 0 3
1 176 GLN QB 50 yes 100.0 73.7 0.226 0.307 0.081 8 6 yes 0.729 0 40
1 176 GLN QE 14 no 100.0 68.4 2.088 3.053 0.965 17 10 yes 1.198 4 12
1 176 GLN QG 35 yes 100.0 88.7 0.984 1.110 0.126 10 4 yes 0.853 0 40
1 177 GLY QA 74 no 60.0 94.3 0.757 0.802 0.046 5 0 no 0.373 0 0
1 178 GLN QE 18 no 100.0 76.2 1.267 1.664 0.396 15 12 no 0.568 0 4
1 178 GLN QG 37 no 75.0 37.9 0.092 0.243 0.151 10 6 no 0.773 0 6
1 179 LYS QB 128 no 90.0 98.1 0.300 0.306 0.006 2 0 no 0.231 0 0
1 180 PRO QB 92 no 100.0 97.7 0.495 0.506 0.012 4 0 no 0.166 0 0
1 180 PRO QD 60 no 90.0 59.1 0.057 0.096 0.039 6 0 no 0.482 0 0
1 181 LEU QB 127 no 40.0 99.6 0.082 0.082 0.000 2 0 no 0.063 0 0
1 181 LEU QD 31 no 55.0 2.0 0.021 1.038 1.018 11 8 yes 1.250 12 13
1 182 TYR QB 126 no 50.0 83.1 0.086 0.104 0.018 2 0 no 0.372 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 6:40:23 AM GMT (wattos1)