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 |
|
|
585381 |
2muk   |
25217 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2muk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 163
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 4.3
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 32.563
_Stereo_assign_list.Total_e_high_states 432.838
_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 PRO QB 92 no 100.0 99.4 1.537 1.546 0.009 8 2 no 0.169 0 0
1 3 PRO QD 119 no 100.0 99.9 0.222 0.223 0.000 6 4 no 0.071 0 0
1 3 PRO QG 156 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 4 GLU QB 135 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 4 GLU QG 155 no 90.0 99.7 0.433 0.434 0.001 2 1 no 0.149 0 0
1 8 PHE QB 64 no 100.0 100.0 0.020 0.020 0.000 10 4 no 0.252 0 0
1 8 PHE QD 37 no 100.0 100.0 26.262 26.265 0.003 12 4 no 0.087 0 0
1 9 VAL QG 5 no 100.0 99.4 1.370 1.378 0.008 23 4 no 0.219 0 0
1 10 LYS QB 74 no 100.0 98.6 3.192 3.236 0.045 9 1 no 0.356 0 0
1 10 LYS QD 151 no 80.0 96.3 0.016 0.017 0.001 2 0 no 0.076 0 0
1 10 LYS QE 159 no 15.0 90.9 0.009 0.010 0.001 1 0 no 0.103 0 0
1 10 LYS QG 121 no 100.0 98.5 2.444 2.481 0.038 5 0 no 0.299 0 0
1 11 VAL QG 27 no 75.0 55.3 3.192 5.774 2.583 14 3 no 0.888 0 2
1 12 SER QB 61 no 100.0 99.5 3.053 3.067 0.014 10 3 no 0.223 0 0
1 13 MET QB 154 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
1 13 MET QG 163 no 20.0 94.7 0.063 0.067 0.004 1 1 no 0.248 0 0
1 14 ASP QB 91 no 95.0 98.6 0.906 0.919 0.013 8 2 no 0.177 0 0
1 15 GLY QA 101 no 100.0 100.0 0.010 0.010 0.000 7 0 no 0.129 0 0
1 17 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 17 PRO QD 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 PRO QG 132 no 100.0 0.0 0.000 0.005 0.005 5 5 no 0.130 0 0
1 18 TYR QB 108 no 100.0 94.4 3.068 3.249 0.181 7 3 no 0.077 0 0
1 18 TYR QD 69 yes 90.0 87.8 14.173 16.136 1.962 10 7 yes 2.839 4 6
1 19 LEU QB 82 no 100.0 99.5 0.743 0.746 0.003 8 0 no 0.200 0 0
1 19 LEU QD 140 no 20.0 73.9 0.030 0.041 0.011 4 2 no 0.223 0 0
1 20 ARG QB 111 no 90.0 48.1 0.743 1.545 0.802 6 1 no 0.230 0 0
1 21 LYS QB 117 no 100.0 99.7 1.136 1.140 0.004 6 2 no 0.252 0 0
1 21 LYS QE 162 no 50.0 93.9 0.042 0.045 0.003 1 1 no 0.158 0 0
1 21 LYS QG 60 no 100.0 99.1 2.158 2.177 0.019 10 3 no 0.201 0 0
1 22 ILE QG 44 no 25.0 90.6 0.057 0.063 0.006 11 1 no 0.253 0 0
1 23 ASP QB 28 no 100.0 99.2 1.860 1.875 0.015 13 1 no 0.169 0 0
1 24 LEU QB 47 no 100.0 97.7 0.634 0.650 0.015 11 3 no 0.373 0 0
1 24 LEU QD 90 no 30.0 97.4 0.279 0.286 0.008 8 2 no 0.201 0 0
1 25 ARG QB 76 no 85.0 98.6 1.513 1.535 0.022 9 2 no 0.283 0 0
1 25 ARG QD 17 no 100.0 96.2 2.430 2.526 0.096 16 5 no 0.311 0 0
1 25 ARG QG 26 no 100.0 97.5 3.741 3.836 0.095 14 3 no 0.466 0 0
1 26 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 26 MET QG 20 no 100.0 97.2 3.918 4.033 0.115 15 3 no 0.295 0 0
1 27 TYR QB 34 no 100.0 87.1 0.480 0.551 0.071 12 2 no 0.305 0 0
1 27 TYR QD 2 yes 100.0 99.7 63.865 64.030 0.164 27 13 no 0.323 0 0
1 27 TYR QE 153 no 50.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 28 LYS QB 89 no 100.0 98.6 2.062 2.090 0.029 8 2 no 0.000 0 0
1 28 LYS QG 81 no 100.0 95.4 0.389 0.407 0.019 8 0 no 0.376 0 0
1 29 SER QB 19 no 100.0 99.8 0.658 0.659 0.001 16 7 no 0.130 0 0
1 30 TYR QB 51 no 100.0 96.6 3.092 3.200 0.108 11 5 no 0.357 0 0
1 30 TYR QD 116 no 100.0 97.1 1.141 1.175 0.034 6 2 no 0.212 0 0
1 31 ASP QB 96 no 60.0 83.2 0.030 0.036 0.006 8 3 no 0.161 0 0
1 32 GLU QB 10 no 100.0 98.5 5.489 5.571 0.082 18 5 no 0.256 0 0
1 32 GLU QG 30 no 100.0 58.3 0.071 0.121 0.050 13 4 no 0.269 0 0
1 33 LEU QB 7 no 85.0 64.1 0.422 0.658 0.236 21 5 no 0.463 0 0
1 33 LEU QD 59 no 95.0 99.3 0.523 0.527 0.003 10 2 no 0.152 0 0
1 35 ASN QB 13 no 100.0 99.1 4.488 4.529 0.040 17 6 no 0.208 0 0
1 35 ASN QD 130 no 80.0 97.7 0.168 0.172 0.004 5 3 no 0.111 0 0
1 37 LEU QB 9 no 100.0 96.1 5.432 5.650 0.218 20 2 no 0.455 0 0
1 37 LEU QD 6 no 100.0 84.4 13.009 15.411 2.402 21 5 yes 2.513 12 12
1 38 SER QB 105 no 100.0 99.4 2.237 2.251 0.013 7 2 no 0.208 0 0
1 39 ASN QB 104 no 100.0 100.0 2.628 2.629 0.001 7 2 no 0.076 0 0
1 40 MET QB 127 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.050 0 0
1 40 MET QG 145 no 65.0 100.0 0.101 0.101 0.000 3 1 no 0.000 0 0
1 41 PHE QB 78 no 55.0 97.3 0.494 0.508 0.014 9 4 no 0.219 0 0
1 41 PHE QD 98 no 100.0 99.9 21.430 21.459 0.029 8 4 no 0.290 0 0
1 43 SER QB 125 no 100.0 98.5 1.915 1.943 0.028 5 1 no 0.290 0 0
1 44 PHE QB 23 yes 80.0 73.9 2.366 3.202 0.836 15 5 yes 1.909 2 11
1 44 PHE QD 95 yes 100.0 99.9 10.158 10.163 0.005 8 3 no 0.231 0 0
1 47 GLY QA 150 no 100.0 99.2 2.024 2.041 0.017 2 0 no 0.205 0 0
1 49 HIS QB 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLY QA 126 no 70.0 88.7 0.081 0.091 0.010 5 2 no 0.138 0 0
1 52 GLU QB 134 no 100.0 97.7 0.454 0.465 0.011 4 0 no 0.177 0 0
1 52 GLU QG 84 no 100.0 97.7 2.087 2.136 0.049 8 1 no 0.193 0 0
1 53 GLU QB 124 no 20.0 100.0 0.051 0.051 0.000 5 1 no 0.000 0 0
1 54 GLY QA 115 no 100.0 88.8 1.993 2.244 0.250 6 2 no 0.160 0 0
1 55 MET QB 40 no 100.0 98.4 1.590 1.615 0.025 12 6 no 0.238 0 0
1 55 MET QG 139 no 95.0 87.9 1.837 2.088 0.252 4 2 no 0.174 0 0
1 56 ILE QG 25 no 90.0 98.2 1.454 1.481 0.027 14 2 no 0.469 0 0
1 57 ASP QB 16 no 100.0 98.0 2.473 2.522 0.050 16 4 no 0.237 0 0
1 58 PHE QB 29 no 15.0 68.6 0.091 0.133 0.042 13 4 no 0.307 0 0
1 58 PHE QD 94 yes 95.0 86.4 5.492 6.357 0.865 8 3 yes 2.231 4 5
1 59 MET QB 36 no 100.0 99.9 5.467 5.471 0.004 12 4 no 0.139 0 0
1 59 MET QG 88 no 95.0 75.6 5.192 6.871 1.679 8 2 yes 1.606 1 1
1 60 ASN QB 33 no 100.0 98.1 2.520 2.569 0.049 13 6 no 0.393 0 0
1 61 GLU QB 87 no 70.0 91.1 0.473 0.519 0.046 8 2 no 0.393 0 0
1 61 GLU QG 149 no 45.0 98.2 1.236 1.259 0.023 2 0 no 0.296 0 0
1 62 ARG QB 107 no 100.0 0.0 0.000 0.001 0.001 7 3 no 0.101 0 0
1 62 ARG QD 106 no 80.0 99.3 1.583 1.593 0.011 7 3 no 0.293 0 0
1 62 ARG QG 152 no 25.0 99.1 0.125 0.127 0.001 2 1 no 0.081 0 0
1 63 LYS QB 133 no 65.0 100.0 0.387 0.387 0.000 4 0 no 0.037 0 0
1 65 MET QB 137 no 100.0 99.5 2.271 2.283 0.012 4 1 no 0.142 0 0
1 66 ASP QB 56 no 100.0 98.7 3.087 3.129 0.042 10 0 no 0.213 0 0
1 67 LEU QB 31 no 100.0 98.8 3.254 3.293 0.038 13 5 no 0.217 0 0
1 67 LEU QD 66 no 100.0 96.3 15.232 15.810 0.578 10 5 no 0.202 0 0
1 68 VAL QG 8 no 100.0 99.5 1.861 1.870 0.009 21 6 no 0.127 0 0
1 69 ASN QB 86 no 100.0 94.5 0.816 0.864 0.048 8 2 no 0.253 0 0
1 69 ASN QD 161 no 100.0 98.7 2.998 3.038 0.040 1 1 no 0.305 0 0
1 70 SER QB 136 no 100.0 99.0 3.285 3.317 0.032 4 1 no 0.217 0 0
1 71 TRP QB 75 no 100.0 95.4 0.843 0.884 0.041 9 2 no 0.305 0 0
1 72 ASP QB 144 no 100.0 85.2 0.722 0.847 0.125 3 0 no 0.432 0 0
1 73 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 TYR QD 68 yes 100.0 88.0 6.860 7.799 0.938 10 7 no 0.200 0 0
1 73 TYR QE 160 yes 100.0 100.0 0.916 0.916 0.000 1 1 no 0.000 0 0
1 74 VAL QG 35 no 100.0 93.7 1.623 1.733 0.109 12 3 no 0.464 0 0
1 75 PRO QB 110 no 100.0 85.7 0.149 0.174 0.025 7 4 no 0.309 0 0
1 75 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.020 0 0
1 75 PRO QG 65 no 100.0 95.1 0.763 0.802 0.039 10 5 no 0.224 0 0
1 76 SER QB 3 no 100.0 95.6 2.793 2.920 0.127 24 8 no 0.457 0 0
1 77 TYR QB 63 no 70.0 94.0 0.592 0.630 0.038 10 4 no 0.252 0 0
1 77 TYR QD 93 no 70.0 91.3 1.372 1.503 0.131 8 3 yes 2.259 8 12
1 78 GLU QB 38 no 90.0 100.0 0.439 0.439 0.000 12 5 no 0.025 0 0
1 78 GLU QG 24 no 100.0 97.8 4.298 4.395 0.097 15 6 no 0.423 0 0
1 79 ASN QB 15 no 100.0 97.6 0.819 0.839 0.020 16 2 no 0.168 0 0
1 79 ASN QD 114 no 85.0 72.0 0.035 0.048 0.013 6 2 no 0.342 0 0
1 80 LYS QB 73 no 100.0 99.3 2.210 2.225 0.015 9 1 no 0.168 0 0
1 80 LYS QD 120 no 95.0 89.2 0.384 0.431 0.047 5 0 no 0.279 0 0
1 80 LYS QG 55 no 50.0 9.1 0.004 0.048 0.043 10 0 no 0.249 0 0
1 81 ASP QB 46 no 95.0 75.4 0.002 0.003 0.001 11 3 no 0.045 0 0
1 82 GLY QA 100 no 90.0 65.8 0.043 0.065 0.022 7 0 no 0.333 0 0
1 83 ASN QB 48 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.031 0 0
1 83 ASN QD 67 no 100.0 98.0 0.788 0.804 0.016 10 6 no 0.207 0 0
1 84 TRP QB 57 no 70.0 22.5 0.027 0.119 0.092 10 1 no 0.423 0 0
1 85 MET QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 MET QG 72 no 65.0 99.0 2.725 2.754 0.028 9 1 no 0.209 0 0
1 86 LEU QB 58 no 100.0 91.5 0.812 0.887 0.075 10 2 no 0.457 0 0
1 86 LEU QD 62 no 90.0 93.2 0.413 0.443 0.030 10 4 no 0.297 0 0
1 87 VAL QG 4 no 100.0 99.9 16.337 16.352 0.015 24 10 no 0.177 0 0
1 88 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 89 ASP QB 118 no 5.0 81.9 0.049 0.060 0.011 6 3 no 0.217 0 0
1 90 VAL QG 11 no 100.0 99.8 2.196 2.200 0.004 18 7 no 0.133 0 0
1 91 PRO QB 41 no 100.0 100.0 0.520 0.521 0.000 12 7 no 0.050 0 0
1 91 PRO QD 39 no 5.0 8.5 0.001 0.011 0.010 12 6 no 0.180 0 0
1 91 PRO QG 103 no 100.0 97.6 1.463 1.500 0.036 7 2 no 0.283 0 0
1 92 TRP QB 99 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.002 0 0
1 93 PRO QB 50 no 100.0 69.5 0.094 0.135 0.041 11 5 no 0.257 0 0
1 93 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 11 10 no 0.050 0 0
1 93 PRO QG 138 no 85.0 46.6 0.011 0.023 0.012 4 2 no 0.225 0 0
1 94 MET QB 43 no 100.0 99.5 1.988 1.998 0.010 11 0 no 0.187 0 0
1 95 PHE QB 22 no 100.0 100.0 2.641 2.642 0.000 15 5 no 0.056 0 0
1 95 PHE QD 32 no 60.0 18.9 1.831 9.684 7.853 13 6 yes 3.663 25 28
1 96 VAL QG 1 no 100.0 96.3 9.457 9.824 0.367 30 10 yes 1.069 1 11
1 97 ASP QB 83 no 80.0 99.2 0.632 0.636 0.005 8 1 no 0.214 0 0
1 99 CYS QB 54 no 100.0 87.6 0.953 1.088 0.136 10 0 no 0.369 0 0
1 100 LYS QB 71 no 100.0 90.5 0.198 0.219 0.021 9 0 no 0.259 0 0
1 100 LYS QD 143 no 90.0 98.6 1.094 1.109 0.015 3 0 no 0.332 0 0
1 100 LYS QE 147 no 85.0 99.8 0.980 0.983 0.002 2 0 no 0.105 0 0
1 100 LYS QG 142 no 100.0 98.8 3.101 3.140 0.039 3 0 no 0.333 0 0
1 101 ARG QB 77 no 90.0 99.7 0.717 0.719 0.002 9 4 no 0.116 0 0
1 101 ARG QD 49 no 95.0 90.0 0.114 0.127 0.013 11 5 no 0.223 0 0
1 101 ARG QG 129 no 90.0 98.6 0.135 0.137 0.002 5 3 no 0.128 0 0
1 102 LEU QB 12 no 65.0 98.7 0.434 0.440 0.006 17 5 no 0.152 0 0
1 102 LEU QD 45 no 100.0 99.7 1.819 1.825 0.006 11 3 no 0.160 0 0
1 103 ARG QB 85 no 100.0 98.5 0.760 0.772 0.012 8 2 no 0.252 0 0
1 103 ARG QD 80 no 95.0 100.0 2.503 2.504 0.001 9 7 no 0.092 0 0
1 103 ARG QG 18 no 100.0 98.9 4.291 4.337 0.047 16 7 no 0.330 0 0
1 105 MET QB 79 no 100.0 95.5 1.511 1.582 0.071 9 5 no 0.353 0 0
1 105 MET QG 109 no 90.0 93.8 1.668 1.777 0.109 7 4 no 0.464 0 0
1 106 LYS QB 14 no 100.0 48.4 6.118 12.635 6.517 17 7 no 0.348 0 0
1 106 LYS QD 123 no 100.0 98.1 4.178 4.259 0.081 5 1 no 0.285 0 0
1 106 LYS QE 128 no 85.0 98.8 0.318 0.322 0.004 5 3 no 0.139 0 0
1 106 LYS QG 141 no 100.0 99.9 0.931 0.932 0.001 3 0 no 0.092 0 0
1 107 GLY QA 70 no 100.0 92.0 0.383 0.416 0.033 9 0 no 0.348 0 0
1 108 SER QB 21 no 100.0 91.3 2.368 2.593 0.226 15 5 no 0.419 0 0
1 109 ASP QB 122 no 75.0 99.8 0.503 0.504 0.001 5 1 no 0.126 0 0
1 111 ILE QG 53 no 100.0 100.0 0.131 0.131 0.000 10 0 no 0.000 0 0
1 112 GLY QA 112 no 100.0 99.6 1.749 1.756 0.006 6 2 no 0.276 0 0
1 113 LEU QB 102 no 100.0 98.4 5.149 5.234 0.085 7 1 no 0.303 0 0
stop_
save_
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