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 |
|
|
403345 |
1wjj   |
10090 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wjj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 19.8
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 15.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 64.985
_Stereo_assign_list.Total_e_high_states 518.794
_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 12 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 117 no 95.0 98.5 0.086 0.087 0.001 5 3 no 0.091 0 0
1 13 LYS QG 100 no 50.0 55.7 0.150 0.269 0.119 6 3 no 0.874 0 8
1 14 PRO QB 132 yes 100.0 100.0 1.840 1.840 0.000 3 0 no 0.010 0 0
1 14 PRO QD 105 no 95.0 43.6 0.209 0.480 0.271 6 4 no 0.874 0 8
1 16 PHE QB 112 no 100.0 80.5 1.014 1.259 0.245 5 1 no 0.311 0 0
1 17 VAL QG 9 no 65.0 40.8 6.980 17.120 10.140 23 13 yes 2.432 41 84
1 18 LYS QB 24 yes 100.0 99.6 3.416 3.430 0.014 15 5 no 0.054 0 0
1 18 LYS QD 60 yes 95.0 99.6 0.805 0.808 0.003 9 2 no 0.239 0 0
1 19 VAL QG 2 no 100.0 93.5 25.328 27.084 1.755 38 13 no 0.193 0 0
1 20 GLU QB 99 yes 100.0 99.5 0.737 0.741 0.004 6 2 no 0.101 0 0
1 20 GLU QG 42 no 100.0 98.8 2.244 2.270 0.026 11 2 yes 1.170 2 3
1 21 GLN QE 104 no 100.0 26.4 0.617 2.339 1.721 6 4 no 0.126 0 0
1 21 GLN QG 69 yes 80.0 36.2 0.852 2.352 1.500 9 5 no 0.933 0 3
1 22 LEU QB 64 yes 100.0 100.0 2.025 2.025 0.000 9 4 no 0.051 0 0
1 22 LEU QD 3 no 100.0 99.0 20.019 20.216 0.197 32 15 no 0.767 0 7
1 23 LYS QB 103 yes 100.0 93.2 0.369 0.396 0.027 6 4 no 0.267 0 0
1 23 LYS QD 162 no 35.0 99.4 0.159 0.160 0.001 1 1 no 0.139 0 0
1 23 LYS QG 128 no 50.0 17.7 0.006 0.032 0.026 4 2 no 0.295 0 0
1 24 PRO QB 148 no 90.0 95.6 0.019 0.020 0.001 2 0 no 0.436 0 0
1 24 PRO QD 77 no 70.0 2.2 0.008 0.380 0.372 8 7 no 0.267 0 0
1 24 PRO QG 157 no 100.0 99.7 0.409 0.410 0.001 1 0 no 0.127 0 0
1 28 GLY QA 147 no 100.0 100.0 0.105 0.105 0.000 2 0 no 0.009 0 0
1 29 HIS QB 25 no 100.0 20.3 0.349 1.719 1.370 15 8 no 0.032 0 0
1 31 LEU QB 37 yes 100.0 29.4 0.503 1.712 1.210 12 7 no 0.067 0 0
1 31 LEU QD 6 no 100.0 79.4 7.577 9.547 1.971 26 12 yes 2.175 14 14
1 33 VAL QG 11 no 100.0 99.3 21.895 22.041 0.146 21 6 yes 1.590 1 1
1 34 LYS QB 15 yes 100.0 99.7 1.757 1.763 0.005 16 1 no 0.114 0 0
1 34 LYS QD 34 yes 100.0 99.7 3.051 3.060 0.008 12 2 no 0.086 0 0
1 34 LYS QE 98 no 100.0 99.6 0.197 0.198 0.001 6 2 no 0.055 0 0
1 35 VAL QG 1 no 100.0 99.9 34.935 34.976 0.040 41 9 no 0.168 0 0
1 36 ILE QG 40 yes 100.0 99.9 1.925 1.927 0.002 11 0 no 0.072 0 0
1 37 GLU QB 75 yes 100.0 82.0 5.620 6.854 1.234 8 4 no 0.000 0 0
1 37 GLU QG 44 yes 100.0 86.7 4.347 5.012 0.665 11 4 no 0.028 0 0
1 39 ASN QB 68 no 100.0 99.8 0.376 0.377 0.001 9 5 no 0.024 0 0
1 39 ASN QD 76 no 100.0 100.0 1.411 1.411 0.000 8 6 no 0.024 0 0
1 40 ILE QG 84 no 100.0 99.9 0.322 0.322 0.000 7 1 no 0.070 0 0
1 41 VAL QG 72 no 50.0 15.4 1.008 6.534 5.526 8 3 yes 1.948 37 52
1 42 VAL QG 116 no 100.0 99.0 0.965 0.975 0.010 5 3 no 0.227 0 0
1 43 PRO QB 146 no 100.0 55.4 0.002 0.003 0.001 2 0 no 0.190 0 0
1 43 PRO QD 86 no 90.0 98.4 0.010 0.010 0.000 7 3 no 0.227 0 0
1 44 VAL QG 156 no 70.0 26.2 0.014 0.053 0.039 1 0 no 0.396 0 0
1 46 ARG QD 89 no 80.0 21.9 0.034 0.156 0.122 7 6 no 0.353 0 0
1 47 LYS QD 155 no 70.0 46.4 0.048 0.103 0.055 1 0 no 0.837 0 3
1 47 LYS QE 151 no 55.0 44.4 0.279 0.629 0.350 2 1 yes 1.049 1 11
1 47 LYS QG 138 no 35.0 57.8 0.164 0.283 0.119 3 1 no 0.741 0 4
1 49 ARG QB 161 no 40.0 88.0 0.111 0.126 0.015 1 1 no 0.902 0 3
1 49 ARG QD 154 no 70.0 24.2 0.010 0.039 0.030 1 0 no 0.776 0 1
1 50 PRO QD 160 yes 100.0 65.4 0.238 0.363 0.126 1 1 no 0.902 0 3
1 54 LEU QB 159 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 LEU QD 137 no 65.0 37.8 0.016 0.042 0.026 3 1 no 0.359 0 0
1 56 ARG QB 142 yes 75.0 54.2 0.338 0.623 0.285 3 2 yes 1.422 2 5
1 56 ARG QD 141 no 35.0 9.0 0.004 0.047 0.043 3 2 no 0.643 0 1
1 57 PRO QD 153 no 50.0 99.8 0.016 0.016 0.000 1 0 no 0.023 0 0
1 59 GLN QB 129 yes 80.0 99.9 0.225 0.225 0.000 4 4 no 0.045 0 0
1 59 GLN QE 152 yes 100.0 100.0 0.466 0.466 0.000 1 0 no 0.000 0 0
1 60 PRO QD 74 no 100.0 64.4 0.407 0.632 0.225 8 4 no 0.045 0 0
1 62 ARG QB 106 yes 90.0 89.5 1.300 1.452 0.152 6 5 yes 1.011 1 2
1 62 ARG QD 118 no 90.0 84.0 0.043 0.051 0.008 5 5 no 0.080 0 0
1 62 ARG QG 136 no 100.0 100.0 0.006 0.006 0.000 3 1 no 0.302 0 0
1 63 ILE QG 94 no 100.0 100.0 0.869 0.869 0.000 6 0 no 0.046 0 0
1 64 VAL QG 16 no 100.0 97.0 44.217 45.566 1.349 16 4 yes 1.066 1 2
1 65 GLU QB 135 no 50.0 83.4 0.679 0.814 0.135 3 1 no 0.000 0 0
1 65 GLU QG 48 no 55.0 0.2 0.003 1.172 1.170 10 2 yes 1.994 9 14
1 66 CYS QB 21 no 100.0 100.0 1.828 1.828 0.000 15 4 no 0.037 0 0
1 67 LEU QB 23 yes 100.0 33.2 1.286 3.877 2.591 15 5 no 0.199 0 0
1 67 LEU QD 26 no 55.0 36.8 4.756 12.929 8.172 15 9 yes 1.996 47 66
1 68 ILE QG 32 no 100.0 97.8 0.994 1.017 0.022 13 4 no 0.219 0 0
1 69 GLY QA 87 no 85.0 100.0 0.079 0.079 0.000 7 4 no 0.000 0 0
1 70 ASP QB 127 no 95.0 93.7 1.949 2.080 0.131 4 2 yes 1.439 1 1
1 71 GLU QB 114 no 100.0 100.0 0.987 0.987 0.000 5 2 no 0.000 0 0
1 71 GLU QG 82 no 70.0 59.3 0.006 0.011 0.004 7 0 no 0.454 0 0
1 73 GLY QA 54 no 100.0 98.5 0.061 0.062 0.001 10 8 no 0.065 0 0
1 74 CYS QB 67 no 65.0 27.8 0.171 0.615 0.444 9 5 no 0.393 0 0
1 75 ILE QG 81 no 100.0 100.0 0.249 0.249 0.000 7 0 no 0.000 0 0
1 76 LEU QB 45 no 70.0 68.9 0.029 0.042 0.013 11 9 no 0.353 0 0
1 76 LEU QD 27 no 45.0 13.2 0.708 5.346 4.638 14 8 yes 2.050 34 57
1 77 PHE QB 20 yes 75.0 94.5 0.310 0.327 0.018 15 3 no 0.431 0 0
1 80 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ARG QG 80 no 85.0 80.6 1.263 1.568 0.305 7 0 yes 1.482 3 3
1 81 ASN QB 145 no 10.0 82.7 0.001 0.001 0.000 2 0 no 0.040 0 0
1 83 GLN QB 58 no 100.0 100.0 1.603 1.603 0.000 9 1 no 0.039 0 0
1 83 GLN QE 35 no 100.0 99.9 1.869 1.871 0.002 12 3 no 0.069 0 0
1 83 GLN QG 79 no 45.0 73.7 0.077 0.105 0.027 7 0 no 0.563 0 3
1 84 VAL QG 57 no 100.0 100.0 5.147 5.148 0.002 9 1 no 0.053 0 0
1 85 ASP QB 110 no 25.0 100.0 0.021 0.021 0.000 5 0 no 0.000 0 0
1 86 LEU QB 31 no 100.0 100.0 4.319 4.319 0.000 13 4 no 0.039 0 0
1 86 LEU QD 41 no 100.0 99.9 6.146 6.153 0.007 11 2 no 0.112 0 0
1 87 MET QB 43 no 100.0 99.8 1.900 1.904 0.003 11 3 no 0.078 0 0
1 87 MET QG 13 no 100.0 99.7 2.040 2.046 0.006 17 2 no 0.083 0 0
1 88 LYS QB 115 no 80.0 74.0 0.066 0.090 0.023 5 3 no 0.336 0 0
1 88 LYS QD 134 no 65.0 30.6 0.003 0.010 0.007 3 1 no 0.291 0 0
1 88 LYS QE 158 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.222 0 0
1 88 LYS QG 73 no 25.0 75.9 0.103 0.135 0.033 8 4 no 0.285 0 0
1 89 PRO QB 97 no 100.0 99.1 0.020 0.020 0.000 6 2 no 0.168 0 0
1 89 PRO QD 66 no 100.0 67.7 0.196 0.289 0.093 9 5 no 0.336 0 0
1 89 PRO QG 109 no 100.0 99.8 1.346 1.349 0.003 5 0 no 0.061 0 0
1 93 VAL QG 12 no 100.0 100.0 12.633 12.636 0.003 19 3 no 0.083 0 0
1 94 ILE QG 39 yes 100.0 100.0 3.028 3.029 0.001 11 0 no 0.064 0 0
1 95 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 95 LEU QD 10 no 100.0 100.0 26.137 26.141 0.004 22 11 no 0.106 0 0
1 96 ARG QB 63 yes 100.0 100.0 1.610 1.611 0.001 9 3 no 0.049 0 0
1 96 ARG QD 62 no 80.0 67.0 0.824 1.230 0.406 9 3 yes 1.493 3 4
1 96 ARG QG 108 no 80.0 11.1 0.085 0.765 0.681 5 0 yes 1.644 5 11
1 97 ASN QB 70 no 90.0 95.7 0.009 0.010 0.000 9 7 no 0.220 0 0
1 97 ASN QD 53 no 100.0 96.8 0.473 0.488 0.016 10 8 no 0.453 0 0
1 98 SER QB 18 no 100.0 100.0 0.240 0.240 0.000 16 10 no 0.000 0 0
1 99 ARG QB 93 no 5.0 35.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 99 ARG QD 150 no 65.0 32.8 0.035 0.107 0.072 2 1 no 0.548 0 3
1 99 ARG QG 126 no 40.0 4.1 0.005 0.114 0.109 4 1 no 0.548 0 3
1 100 ILE QG 59 no 95.0 75.8 0.002 0.003 0.001 9 2 no 0.145 0 0
1 101 ASP QB 123 no 65.0 42.1 0.134 0.318 0.184 4 0 yes 0.720 0 13
1 102 MET QB 122 yes 100.0 95.0 0.317 0.334 0.017 4 0 no 0.240 0 0
1 102 MET QG 131 yes 75.0 82.4 0.171 0.208 0.037 3 0 no 0.357 0 0
1 103 PHE QB 85 no 100.0 70.9 2.025 2.857 0.832 7 3 yes 1.607 10 11
1 104 LYS QB 133 no 60.0 14.9 0.087 0.585 0.498 3 1 no 0.991 0 6
1 104 LYS QE 65 no 70.0 52.4 0.186 0.356 0.170 9 5 yes 1.164 1 13
1 104 LYS QG 51 no 30.0 46.8 0.386 0.825 0.439 10 4 no 0.857 0 15
1 105 GLY QA 121 no 100.0 99.3 1.838 1.851 0.012 4 0 no 0.231 0 0
1 107 MET QB 55 yes 100.0 100.0 3.944 3.945 0.001 9 0 no 0.047 0 0
1 107 MET QG 33 no 85.0 93.9 1.144 1.219 0.075 12 0 no 0.532 0 1
1 108 ARG QB 125 no 75.0 69.9 0.724 1.036 0.311 4 1 no 0.894 0 5
1 108 ARG QG 140 no 70.0 72.6 1.376 1.896 0.520 3 2 no 0.007 0 0
1 109 LEU QB 22 no 100.0 99.8 1.547 1.549 0.003 15 5 no 0.093 0 0
1 109 LEU QD 4 no 100.0 100.0 18.553 18.556 0.003 29 13 no 0.153 0 0
1 111 VAL QG 7 no 100.0 100.0 24.690 24.693 0.003 25 9 no 0.071 0 0
1 112 ASP QB 120 no 45.0 24.9 0.223 0.897 0.674 4 0 yes 1.196 9 11
1 113 LYS QB 52 no 75.0 60.8 0.198 0.325 0.127 10 5 no 0.716 0 4
1 113 LYS QD 102 no 75.0 82.7 0.472 0.570 0.099 6 4 no 0.791 0 3
1 113 LYS QE 36 no 85.0 19.0 0.088 0.463 0.375 12 5 yes 1.548 3 3
1 113 LYS QG 30 no 90.0 80.6 0.024 0.030 0.006 13 4 no 0.192 0 0
1 114 TRP QB 50 no 100.0 100.0 0.301 0.301 0.000 10 3 no 0.000 0 0
1 115 GLY QA 71 no 90.0 93.6 0.377 0.402 0.026 9 9 no 0.453 0 0
1 116 ARG QB 92 no 95.0 85.0 0.036 0.043 0.006 6 0 no 0.340 0 0
1 117 ILE QG 95 no 90.0 97.0 0.534 0.551 0.017 6 1 no 0.394 0 0
1 118 GLU QB 47 no 75.0 67.0 0.049 0.072 0.024 10 0 no 0.206 0 0
1 118 GLU QG 78 no 85.0 23.4 0.072 0.310 0.237 7 0 yes 1.151 1 6
1 121 GLY QA 130 no 90.0 95.7 0.144 0.150 0.006 3 0 no 0.207 0 0
1 124 SER QB 144 no 75.0 83.7 0.031 0.037 0.006 2 0 no 0.224 0 0
1 125 PHE QB 113 no 90.0 100.0 0.019 0.019 0.000 5 2 no 0.003 0 0
1 127 VAL QG 5 no 100.0 98.7 54.416 55.109 0.693 26 10 no 0.540 0 1
1 128 LYS QB 91 no 75.0 61.6 0.026 0.042 0.016 6 0 no 0.331 0 0
1 128 LYS QD 139 yes 80.0 82.5 0.108 0.132 0.023 3 2 no 0.326 0 0
1 128 LYS QE 101 no 45.0 63.7 0.022 0.034 0.012 6 4 no 0.203 0 0
1 128 LYS QG 56 no 85.0 77.4 0.113 0.146 0.033 9 1 no 0.568 0 1
1 129 GLU QB 111 yes 95.0 97.6 0.605 0.620 0.015 5 1 no 0.540 0 1
1 129 GLU QG 96 no 100.0 99.8 0.039 0.039 0.000 6 2 no 0.285 0 0
1 130 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 ASN QB 19 yes 100.0 95.4 1.024 1.073 0.049 16 13 no 0.326 0 0
1 131 ASN QD 38 no 100.0 99.0 1.228 1.241 0.013 12 10 no 0.203 0 0
1 132 ASN QB 17 yes 75.0 70.2 0.168 0.240 0.072 16 7 no 0.556 0 1
1 132 ASN QD 28 no 100.0 97.3 0.748 0.769 0.021 14 10 no 0.000 0 0
1 133 LEU QB 49 yes 100.0 99.9 0.649 0.650 0.001 10 3 no 0.043 0 0
1 133 LEU QD 8 no 100.0 95.6 33.759 35.328 1.569 24 15 no 0.084 0 0
1 134 SER QB 61 no 60.0 14.9 0.437 2.934 2.497 9 3 yes 1.075 3 11
1 135 LEU QD 14 no 60.0 83.4 2.993 3.590 0.597 17 8 yes 1.151 2 14
1 136 VAL QG 29 no 85.0 54.8 4.207 7.676 3.469 13 1 yes 1.988 17 23
1 137 GLU QB 83 yes 100.0 86.0 3.010 3.501 0.491 7 1 no 0.042 0 0
1 137 GLU QG 46 yes 100.0 100.0 2.704 2.704 0.000 10 0 no 0.045 0 0
1 138 TYR QB 90 no 85.0 98.9 0.111 0.113 0.001 6 0 no 0.139 0 0
1 139 GLU QB 107 no 100.0 93.7 0.001 0.001 0.000 5 0 no 0.078 0 0
1 141 GLY QA 143 no 15.0 84.4 0.001 0.001 0.000 2 0 no 0.061 0 0
stop_
save_
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