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 |
|
|
568028 |
2mc8   |
19431 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mc8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 10.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.933
_Stereo_assign_list.Total_e_high_states 260.806
_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 2 GLU QB 118 no 85.0 83.3 0.282 0.338 0.056 5 3 no 0.490 0 0
1 2 GLU QG 108 no 85.0 69.3 0.098 0.142 0.043 6 4 no 0.490 0 0
1 3 ILE QG 92 no 90.0 84.5 0.100 0.118 0.018 7 0 no 0.225 0 0
1 4 LEU QD 15 no 100.0 92.6 2.961 3.198 0.237 19 9 no 0.658 0 2
1 5 LYS QB 114 no 55.0 10.2 0.006 0.055 0.049 5 0 no 0.378 0 0
1 5 LYS QG 138 no 25.0 51.0 0.060 0.118 0.058 3 0 no 0.412 0 0
1 6 GLU QB 147 no 100.0 100.0 0.097 0.097 0.000 1 0 no 0.000 0 0
1 6 GLU QG 54 no 100.0 97.2 1.841 1.894 0.053 11 2 no 0.347 0 0
1 7 LEU QB 66 no 100.0 97.8 1.128 1.153 0.025 10 7 no 0.318 0 0
1 7 LEU QD 1 no 100.0 99.6 22.397 22.484 0.087 38 18 no 0.139 0 0
1 8 PRO QB 129 no 100.0 100.0 0.193 0.193 0.000 4 2 no 0.000 0 0
1 8 PRO QD 12 no 100.0 97.1 2.013 2.074 0.061 21 13 no 0.347 0 0
1 8 PRO QG 109 no 55.0 89.5 0.008 0.009 0.001 6 5 no 0.123 0 0
1 10 GLY QA 137 no 65.0 19.3 0.017 0.090 0.073 3 0 no 0.408 0 0
1 11 PHE QB 39 no 85.0 88.4 0.218 0.247 0.029 13 8 no 0.320 0 0
1 11 PHE QD 49 yes 85.0 80.3 19.504 24.304 4.800 12 5 yes 3.627 19 23
1 12 ASP QB 59 no 85.0 23.3 0.018 0.079 0.060 10 0 no 0.340 0 0
1 13 LYS QB 75 no 85.0 89.4 0.866 0.969 0.103 9 4 no 0.364 0 0
1 13 LYS QE 84 no 100.0 97.4 1.879 1.930 0.051 8 6 no 0.364 0 0
1 13 LYS QG 44 no 100.0 99.4 1.992 2.003 0.011 12 3 no 0.307 0 0
1 16 VAL QG 22 no 100.0 100.0 9.805 9.807 0.003 15 3 no 0.103 0 0
1 17 ARG QB 83 no 70.0 45.8 0.004 0.008 0.004 8 2 no 0.291 0 0
1 17 ARG QD 72 no 75.0 89.9 0.764 0.850 0.086 9 2 no 0.845 0 1
1 17 ARG QG 123 no 15.0 15.4 0.004 0.028 0.024 4 0 no 0.347 0 0
1 18 LYS QB 122 no 85.0 85.3 0.266 0.311 0.046 4 0 no 0.536 0 1
1 19 GLN QB 71 no 95.0 98.4 0.826 0.840 0.013 9 2 no 0.267 0 0
1 19 GLN QE 48 no 70.0 95.0 0.453 0.477 0.024 12 4 no 0.240 0 0
1 19 GLN QG 79 no 70.0 96.7 0.757 0.783 0.026 8 1 no 0.332 0 0
1 21 MET QB 91 no 85.0 44.2 0.064 0.145 0.081 7 0 yes 1.140 1 1
1 21 MET QG 31 no 10.0 77.9 0.140 0.180 0.040 13 0 no 0.463 0 0
1 22 GLU QG 126 no 50.0 96.8 0.356 0.368 0.012 4 1 no 0.360 0 0
1 23 ASP QB 29 no 90.0 97.0 1.099 1.133 0.034 14 5 no 0.251 0 0
1 24 ILE QG 62 no 65.0 94.0 0.131 0.139 0.008 10 2 no 0.146 0 0
1 25 GLU QB 115 no 100.0 99.8 3.043 3.049 0.006 5 1 no 0.139 0 0
1 25 GLU QG 40 no 100.0 99.8 2.515 2.520 0.005 12 1 no 0.148 0 0
1 28 GLN QE 47 no 95.0 95.2 0.196 0.205 0.010 12 4 no 0.281 0 0
1 28 GLN QG 74 no 15.0 89.0 0.094 0.106 0.012 9 4 no 0.248 0 0
1 30 LYS QB 96 no 20.0 97.6 0.045 0.046 0.001 7 3 no 0.116 0 0
1 31 ASP QB 70 no 100.0 98.9 0.400 0.405 0.005 9 1 no 0.124 0 0
1 32 TYR QB 102 no 100.0 100.0 0.268 0.268 0.000 6 0 no 0.029 0 0
1 35 TRP QB 69 no 100.0 99.7 1.857 1.863 0.006 9 1 no 0.189 0 0
1 36 LYS QB 21 no 75.0 90.0 2.023 2.246 0.224 15 2 yes 1.148 1 4
1 36 LYS QD 125 no 65.0 88.8 0.159 0.179 0.020 4 1 no 0.347 0 0
1 36 LYS QG 78 no 85.0 86.7 1.430 1.650 0.220 8 1 yes 1.325 1 2
1 37 SER QB 136 no 65.0 90.7 0.056 0.061 0.006 3 0 no 0.242 0 0
1 38 ARG QB 128 no 65.0 95.8 0.606 0.632 0.027 4 2 no 0.419 0 0
1 38 ARG QD 139 no 40.0 79.6 0.091 0.114 0.023 3 1 no 0.419 0 0
1 38 ARG QG 146 no 100.0 95.8 0.003 0.004 0.000 1 0 no 0.178 0 0
1 39 PHE QB 38 no 100.0 99.5 1.199 1.205 0.006 13 7 no 0.230 0 0
1 41 LYS QB 77 no 100.0 97.2 3.441 3.540 0.099 8 1 no 0.466 0 0
1 41 LYS QE 142 no 20.0 37.8 0.006 0.015 0.009 2 1 no 0.261 0 0
1 41 LYS QG 117 no 55.0 92.3 0.200 0.217 0.017 5 2 no 0.264 0 0
1 42 ASP QB 68 no 100.0 91.3 0.920 1.008 0.088 9 1 no 0.466 0 0
1 43 LEU QB 28 no 100.0 87.8 0.164 0.187 0.023 14 5 no 0.185 0 0
1 43 LEU QD 27 no 45.0 24.8 0.232 0.938 0.705 14 3 yes 1.043 1 13
1 44 GLN QB 35 no 100.0 99.3 3.325 3.347 0.022 13 4 no 0.380 0 0
1 44 GLN QE 17 no 40.0 52.2 0.236 0.453 0.216 17 8 no 0.453 0 0
1 44 GLN QG 25 no 95.0 98.6 1.012 1.026 0.014 15 5 no 0.175 0 0
1 45 SER QB 113 no 95.0 93.2 0.694 0.745 0.051 5 0 no 0.387 0 0
1 46 SER QB 135 no 55.0 33.0 0.000 0.001 0.001 3 0 no 0.055 0 0
1 47 LEU QD 7 no 40.0 63.6 0.641 1.009 0.367 24 6 yes 1.104 1 7
1 49 GLU QB 76 no 65.0 69.7 0.149 0.214 0.065 8 0 no 0.350 0 0
1 49 GLU QG 90 no 20.0 40.3 0.062 0.153 0.091 7 0 yes 1.046 1 1
1 50 GLU QB 101 no 80.0 24.3 0.008 0.033 0.025 6 0 no 0.413 0 0
1 52 TYR QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 89 no 90.0 91.2 0.193 0.212 0.019 7 0 no 0.220 0 0
1 54 SER QB 145 no 85.0 47.6 0.001 0.002 0.001 1 0 no 0.090 0 0
1 55 TYR QB 112 no 100.0 99.1 0.515 0.520 0.005 5 0 no 0.274 0 0
1 56 LEU QB 46 no 100.0 100.0 4.291 4.292 0.002 12 4 no 0.102 0 0
1 56 LEU QD 6 no 100.0 99.9 9.140 9.145 0.005 25 10 no 0.158 0 0
1 57 LYS QB 82 no 90.0 57.9 0.082 0.142 0.060 8 2 no 0.375 0 0
1 57 LYS QD 148 no 90.0 91.7 0.015 0.016 0.001 1 1 no 0.126 0 0
1 57 LYS QE 119 no 95.0 99.2 2.463 2.482 0.019 5 4 no 0.268 0 0
1 57 LYS QG 121 no 90.0 43.5 0.027 0.061 0.035 4 0 no 0.285 0 0
1 58 ILE QG 88 no 95.0 83.2 0.060 0.072 0.012 7 0 no 0.145 0 0
1 59 LEU QB 24 yes 90.0 60.7 0.133 0.219 0.086 15 5 no 0.557 0 2
1 59 LEU QD 11 no 100.0 96.1 0.800 0.832 0.032 21 10 no 0.248 0 0
1 60 GLU QB 107 no 15.0 2.4 0.004 0.166 0.162 6 2 no 0.414 0 0
1 60 GLU QG 94 no 70.0 56.3 0.118 0.210 0.092 7 1 no 0.490 0 0
1 61 LYS QB 124 no 75.0 82.7 0.131 0.159 0.028 4 1 no 0.323 0 0
1 61 LYS QG 100 no 70.0 20.5 0.008 0.040 0.032 6 0 no 0.201 0 0
1 62 GLN QB 34 yes 90.0 64.1 0.252 0.394 0.142 13 3 yes 1.029 1 4
1 62 GLN QE 26 yes 100.0 55.5 0.356 0.641 0.285 15 6 no 0.264 0 0
1 62 GLN QG 63 no 75.0 83.3 0.034 0.041 0.007 10 3 no 0.222 0 0
1 63 GLY QA 37 no 55.0 15.0 0.025 0.164 0.139 13 7 no 0.958 0 2
1 64 GLU QB 106 no 95.0 91.5 1.408 1.538 0.130 6 2 no 0.958 0 2
1 64 GLU QG 134 no 20.0 64.0 0.047 0.073 0.026 3 0 no 0.355 0 0
1 65 PHE QB 30 no 65.0 95.4 1.323 1.386 0.063 14 6 no 0.300 0 0
1 66 LYS QB 99 no 100.0 95.4 0.354 0.370 0.017 6 0 no 0.330 0 0
1 66 LYS QE 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 GLU QG 98 yes 75.0 38.2 0.109 0.285 0.176 6 0 no 0.746 0 6
1 68 PHE QB 87 no 100.0 99.6 1.542 1.548 0.006 7 0 no 0.124 0 0
1 69 GLY QA 36 no 100.0 90.7 3.837 4.229 0.393 13 5 yes 1.023 1 7
1 71 CYS QB 41 no 95.0 82.0 0.889 1.084 0.195 12 2 no 0.886 0 2
1 73 TYR QB 23 yes 95.0 79.6 0.166 0.209 0.043 15 5 no 0.318 0 0
1 74 LEU QB 97 no 60.0 28.5 0.029 0.101 0.072 7 4 no 0.350 0 0
1 74 LEU QD 14 no 80.0 87.6 1.007 1.149 0.142 19 6 no 0.350 0 0
1 75 GLY QA 10 no 100.0 98.5 3.009 3.053 0.044 21 10 no 0.313 0 0
1 76 GLN QB 58 no 100.0 97.7 1.768 1.810 0.042 11 3 no 0.306 0 0
1 76 GLN QE 57 no 100.0 99.0 2.043 2.063 0.021 11 3 no 0.206 0 0
1 77 ILE QG 86 no 100.0 95.9 0.266 0.277 0.011 7 0 no 0.178 0 0
1 78 LYS QB 67 no 85.0 8.8 0.003 0.036 0.033 9 0 no 0.399 0 0
1 79 ASP QB 120 no 35.0 76.4 0.077 0.101 0.024 4 0 no 0.289 0 0
1 80 ASN QB 81 no 65.0 21.0 0.013 0.063 0.050 8 2 no 0.312 0 0
1 80 ASN QD 95 no 100.0 78.6 0.060 0.077 0.016 7 2 no 0.436 0 0
1 81 LYS QB 61 no 100.0 92.3 0.968 1.048 0.081 10 2 no 0.379 0 0
1 81 LYS QD 111 no 30.0 93.3 0.096 0.103 0.007 5 0 no 0.221 0 0
1 81 LYS QG 105 no 80.0 77.2 0.252 0.326 0.074 6 2 no 0.421 0 0
1 82 LYS QB 85 no 95.0 96.8 0.251 0.259 0.008 7 0 no 0.228 0 0
1 82 LYS QD 144 no 65.0 95.1 0.173 0.182 0.009 1 0 no 0.182 0 0
1 82 LYS QG 132 no 15.0 95.2 0.148 0.155 0.007 3 0 no 0.209 0 0
1 83 TYR QB 19 no 100.0 95.6 0.619 0.648 0.029 16 6 no 0.306 0 0
1 84 GLY QA 50 no 95.0 92.5 0.910 0.984 0.074 12 8 no 0.101 0 0
1 85 GLY QA 18 no 100.0 99.3 4.115 4.144 0.030 16 5 no 0.234 0 0
1 86 VAL QG 13 no 100.0 99.8 15.356 15.379 0.023 19 2 no 0.416 0 0
1 87 ILE QG 33 no 100.0 100.0 0.052 0.052 0.000 13 3 no 0.306 0 0
1 89 VAL QG 5 no 45.0 70.6 3.459 4.898 1.439 26 11 yes 1.556 9 23
1 90 VAL QG 3 no 45.0 61.5 4.524 7.354 2.830 30 4 yes 1.834 19 37
1 91 LYS QE 143 no 20.0 100.0 0.117 0.117 0.000 2 2 no 0.000 0 0
1 91 LYS QG 127 no 10.0 96.5 0.175 0.181 0.006 4 2 no 0.339 0 0
1 93 GLU QB 73 no 100.0 63.2 0.074 0.118 0.043 9 3 no 0.312 0 0
1 94 GLU QB 110 no 100.0 99.9 1.375 1.376 0.001 5 0 no 0.089 0 0
1 94 GLU QG 104 no 95.0 95.6 0.589 0.616 0.027 6 2 no 0.458 0 0
1 95 GLY QA 116 no 100.0 93.2 0.021 0.022 0.002 5 2 no 0.264 0 0
1 96 ASN QB 64 no 100.0 53.6 0.210 0.392 0.182 10 5 no 0.412 0 0
1 96 ASN QD 65 no 95.0 57.6 0.029 0.050 0.021 10 6 no 0.311 0 0
1 97 VAL QG 8 no 100.0 99.6 20.251 20.337 0.086 22 7 no 0.456 0 0
1 98 ASN QB 43 no 100.0 97.7 1.083 1.109 0.026 12 3 no 0.257 0 0
1 98 ASN QD 56 no 100.0 49.8 0.018 0.036 0.018 11 3 no 0.354 0 0
1 99 TYR QB 32 no 100.0 91.6 2.857 3.118 0.261 13 3 no 0.160 0 0
1 100 SER QB 93 no 20.0 8.3 0.004 0.048 0.044 7 1 no 0.298 0 0
1 101 LEU QB 53 no 30.0 20.1 0.040 0.199 0.159 11 2 yes 1.459 1 2
1 101 LEU QD 4 no 75.0 93.1 7.350 7.895 0.545 26 8 yes 1.241 4 6
1 103 TYR QB 51 no 75.0 96.1 1.975 2.054 0.079 11 0 no 0.491 0 0
1 104 ASP QB 52 no 55.0 80.5 2.089 2.595 0.506 11 2 yes 1.109 2 8
1 105 GLU QB 131 no 100.0 98.9 0.024 0.024 0.000 3 0 no 0.053 0 0
1 105 GLU QG 80 no 90.0 25.7 0.219 0.855 0.635 8 2 no 0.182 0 0
1 107 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 107 MET QG 140 no 55.0 92.6 0.263 0.284 0.021 2 0 no 0.378 0 0
1 108 ASN QB 16 no 75.0 82.9 0.350 0.422 0.072 17 3 no 0.502 0 1
1 108 ASN QD 42 no 25.0 73.8 0.191 0.259 0.068 12 3 no 0.502 0 1
1 109 LEU QB 20 no 100.0 95.4 3.752 3.935 0.183 15 2 yes 1.331 1 1
1 109 LEU QD 9 no 55.0 93.7 8.192 8.748 0.555 22 10 no 0.765 0 6
1 110 VAL QG 2 no 100.0 99.3 25.690 25.875 0.185 33 6 no 0.524 0 1
1 111 SER QB 103 no 70.0 94.4 0.285 0.302 0.017 6 2 no 0.315 0 0
1 112 PHE QB 55 no 70.0 30.0 0.055 0.183 0.128 11 3 yes 1.079 1 1
1 114 MET QB 45 no 100.0 91.0 0.560 0.616 0.055 12 4 no 0.406 0 0
1 114 MET QG 60 no 45.0 37.9 0.091 0.241 0.150 10 2 no 0.624 0 6
stop_
save_
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