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 |
|
|
606581 |
5kiz   |
30118 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kiz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 27.4
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 9.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.405
_Stereo_assign_list.Total_e_high_states 509.230
_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 140 no 90.0 84.8 0.036 0.043 0.007 2 1 no 0.256 0 0
1 3 PHE QB 109 no 80.0 33.3 0.003 0.009 0.006 6 0 no 0.311 0 0
1 4 LEU QB 133 no 80.0 92.8 0.035 0.037 0.003 4 1 no 0.558 0 2
1 4 LEU QD 66 no 100.0 99.3 4.096 4.125 0.029 11 2 no 0.312 0 0
1 6 SER QB 146 no 85.0 22.6 0.018 0.081 0.063 1 1 no 0.749 0 3
1 7 LYS QB 49 yes 100.0 84.9 1.836 2.163 0.327 14 4 no 0.265 0 0
1 7 LYS QD 100 no 70.0 60.1 0.125 0.207 0.083 8 5 no 0.681 0 6
1 7 LYS QG 117 no 75.0 34.3 0.141 0.413 0.271 6 4 no 0.749 0 9
1 9 PHE QB 40 yes 100.0 95.3 0.402 0.422 0.020 15 4 no 0.186 0 0
1 9 PHE QE 114 no 100.0 95.9 0.065 0.068 0.003 6 3 no 0.388 0 0
1 10 LEU QB 29 no 100.0 99.0 2.845 2.872 0.028 18 7 no 0.175 0 0
1 10 LEU QD 19 no 100.0 94.7 5.427 5.734 0.307 21 12 no 0.436 0 0
1 11 SER QB 28 no 100.0 99.4 0.810 0.815 0.005 18 6 no 0.194 0 0
1 12 ARG QB 79 yes 100.0 88.0 0.271 0.308 0.037 10 4 no 0.256 0 0
1 13 PHE QB 14 yes 100.0 99.2 1.035 1.043 0.008 22 2 no 0.105 0 0
1 14 SER QB 58 no 30.0 14.1 0.018 0.127 0.109 12 2 no 0.592 0 5
1 15 MET QB 132 no 55.0 85.9 0.005 0.006 0.001 4 1 no 0.087 0 0
1 15 MET QG 113 no 90.0 90.7 0.016 0.018 0.002 6 3 no 0.381 0 0
1 16 ASP QB 111 no 60.0 19.4 0.002 0.011 0.009 6 1 no 0.135 0 0
1 18 LYS QB 27 no 100.0 98.7 1.118 1.132 0.015 18 6 no 0.406 0 0
1 18 LYS QG 48 no 45.0 4.2 0.020 0.483 0.462 14 4 yes 1.004 1 13
1 19 PHE QB 39 no 100.0 80.0 0.126 0.157 0.031 15 4 no 0.170 0 0
1 19 PHE QD 36 no 100.0 100.0 48.090 48.108 0.019 16 7 no 0.164 0 0
1 19 PHE QE 87 no 100.0 100.0 25.198 25.204 0.005 9 5 no 0.112 0 0
1 21 TYR QB 47 no 95.0 53.4 0.012 0.023 0.011 14 4 no 0.126 0 0
1 21 TYR QE 98 no 100.0 100.0 41.641 41.651 0.010 8 4 no 0.140 0 0
1 22 CYS QB 21 no 55.0 13.8 0.067 0.487 0.420 20 9 no 0.950 0 10
1 23 ASP QB 20 no 100.0 95.6 2.336 2.443 0.107 20 8 no 0.257 0 0
1 25 ARG QB 33 no 100.0 86.2 0.073 0.085 0.012 17 8 no 0.637 0 3
1 25 ARG QD 72 no 55.0 35.4 0.014 0.039 0.025 11 6 no 0.237 0 0
1 26 ILE QG 23 no 100.0 99.1 2.839 2.865 0.027 19 9 no 0.151 0 0
1 28 GLU QB 78 yes 100.0 99.4 4.049 4.072 0.023 10 4 no 0.186 0 0
1 28 GLU QG 99 yes 100.0 98.7 3.559 3.607 0.048 8 5 no 0.233 0 0
1 29 LEU QB 70 no 100.0 98.5 2.581 2.621 0.040 11 4 no 0.230 0 0
1 29 LEU QD 2 no 100.0 78.6 25.467 32.418 6.951 48 33 no 0.312 0 0
1 30 ILE QG 9 yes 100.0 98.5 3.104 3.153 0.048 25 6 no 0.171 0 0
1 31 GLY QA 61 yes 100.0 97.2 1.296 1.334 0.037 12 4 no 0.182 0 0
1 32 TYR QB 7 no 100.0 87.5 8.805 10.068 1.263 27 6 no 0.364 0 0
1 33 HIS QB 16 yes 100.0 88.4 0.876 0.991 0.115 22 13 no 0.423 0 0
1 34 PRO QB 44 yes 100.0 94.4 0.554 0.587 0.033 15 8 no 0.186 0 0
1 34 PRO QD 8 yes 100.0 88.4 2.529 2.860 0.331 26 16 no 0.588 0 9
1 34 PRO QG 42 no 100.0 80.9 0.426 0.527 0.101 15 7 no 0.106 0 0
1 36 GLU QB 31 no 100.0 79.3 0.258 0.325 0.067 17 5 no 0.255 0 0
1 36 GLU QG 69 yes 100.0 97.3 2.321 2.385 0.064 11 4 no 0.269 0 0
1 37 LEU QB 13 no 100.0 97.6 1.758 1.801 0.042 23 12 no 0.209 0 0
1 37 LEU QD 1 no 100.0 99.1 36.422 36.737 0.315 50 24 no 0.588 0 9
1 38 LEU QB 68 yes 100.0 99.5 2.128 2.139 0.011 11 4 no 0.105 0 0
1 38 LEU QD 4 no 100.0 99.6 42.127 42.279 0.152 36 18 no 0.323 0 0
1 39 GLY QA 128 no 95.0 96.9 0.014 0.014 0.000 4 0 no 0.085 0 0
1 40 ARG QB 120 yes 100.0 99.8 1.149 1.152 0.003 5 0 no 0.091 0 0
1 40 ARG QD 43 no 55.0 23.8 0.063 0.266 0.203 15 8 no 0.588 0 9
1 40 ARG QG 26 no 100.0 85.7 0.250 0.292 0.042 18 6 no 0.166 0 0
1 41 SER QB 105 no 65.0 62.8 1.577 2.513 0.935 7 4 yes 1.989 20 22
1 43 SER QB 131 no 30.0 15.6 0.000 0.002 0.001 4 1 no 0.117 0 0
1 44 GLU QB 83 no 100.0 90.5 0.401 0.443 0.042 9 2 no 0.356 0 0
1 44 GLU QG 110 no 50.0 58.4 0.872 1.494 0.622 6 1 yes 0.814 0 10
1 45 PHE QB 52 no 100.0 99.0 2.663 2.692 0.028 13 4 no 0.208 0 0
1 46 TRP QB 18 no 50.0 13.1 0.028 0.210 0.183 21 9 no 0.375 0 0
1 47 HIS QB 38 yes 100.0 96.6 0.810 0.838 0.029 16 9 no 0.557 0 1
1 49 LEU QB 93 no 100.0 98.7 0.310 0.314 0.004 8 1 no 0.176 0 0
1 49 LEU QD 90 no 90.0 95.0 7.184 7.564 0.380 8 0 yes 1.775 2 2
1 50 ASP QB 77 no 55.0 16.3 0.020 0.120 0.100 10 4 no 0.610 0 1
1 51 SER QB 71 no 95.0 84.0 0.014 0.016 0.003 11 5 no 0.079 0 0
1 52 GLU QB 127 yes 100.0 96.4 0.365 0.379 0.014 4 0 no 0.151 0 0
1 52 GLU QG 102 yes 100.0 95.3 0.589 0.618 0.029 7 1 no 0.210 0 0
1 53 ASN QB 53 no 85.0 56.4 0.055 0.098 0.043 13 5 no 0.324 0 0
1 53 ASN QD 106 no 100.0 97.6 2.629 2.693 0.064 7 5 no 0.324 0 0
1 54 MET QB 86 no 100.0 84.5 0.015 0.017 0.003 9 3 no 0.336 0 0
1 54 MET QG 76 no 20.0 33.4 0.023 0.068 0.045 10 4 no 0.610 0 1
1 56 LYS QG 126 yes 90.0 77.1 0.385 0.500 0.115 4 0 no 0.870 0 2
1 57 SER QB 85 yes 75.0 26.3 0.171 0.652 0.481 9 3 no 0.709 0 6
1 58 HIS QB 65 no 100.0 99.9 0.449 0.450 0.000 11 2 no 0.052 0 0
1 59 GLN QB 103 yes 100.0 91.2 0.364 0.399 0.035 7 2 no 0.216 0 0
1 59 GLN QE 116 no 100.0 96.2 0.212 0.220 0.008 6 4 no 0.261 0 0
1 59 GLN QG 60 no 95.0 68.8 0.059 0.085 0.027 12 4 no 0.401 0 0
1 60 ASN QB 73 yes 90.0 82.5 0.543 0.658 0.115 11 7 no 0.172 0 0
1 60 ASN QD 137 no 30.0 31.5 0.016 0.050 0.034 4 4 no 0.388 0 0
1 61 LEU QD 97 no 95.0 98.8 12.640 12.787 0.147 8 4 no 0.956 0 1
1 62 CYS QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 130 yes 100.0 96.1 0.316 0.329 0.013 4 1 no 0.161 0 0
1 64 LYS QG 143 no 75.0 1.5 0.001 0.041 0.040 1 0 no 0.505 0 1
1 65 GLY QA 112 no 100.0 90.5 1.630 1.801 0.172 6 2 no 0.161 0 0
1 66 GLN QB 108 no 100.0 67.6 0.003 0.004 0.001 6 0 no 0.193 0 0
1 66 GLN QE 88 no 80.0 87.0 0.515 0.592 0.077 9 6 no 0.549 0 1
1 66 GLN QG 123 no 60.0 48.5 0.073 0.150 0.077 5 4 no 0.681 0 3
1 67 VAL QG 12 no 95.0 80.0 6.137 7.673 1.536 23 6 yes 2.294 7 13
1 68 VAL QG 141 no 100.0 100.0 4.674 4.674 0.000 2 2 no 0.018 0 0
1 69 SER QB 135 no 10.0 73.1 0.000 0.000 0.000 4 2 no 0.023 0 0
1 70 GLY QA 124 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QB 67 no 60.0 86.1 0.338 0.392 0.055 11 4 yes 1.567 3 4
1 71 GLN QE 75 yes 85.0 76.7 0.428 0.558 0.130 11 11 no 0.560 0 6
1 71 GLN QG 89 no 70.0 46.3 0.227 0.491 0.264 9 7 no 0.816 0 12
1 72 TYR QB 62 no 80.0 64.5 0.080 0.125 0.044 12 6 no 0.610 0 1
1 73 ARG QB 45 no 95.0 92.8 0.576 0.621 0.045 15 10 no 0.557 0 1
1 73 ARG QD 138 no 85.0 44.3 0.102 0.229 0.127 3 0 yes 1.258 1 2
1 73 ARG QG 142 no 75.0 97.5 0.049 0.050 0.001 1 0 no 0.147 0 0
1 74 MET QB 55 no 100.0 2.7 0.001 0.038 0.037 13 7 no 0.765 0 1
1 74 MET QG 10 no 100.0 99.6 0.245 0.246 0.001 24 9 no 0.041 0 0
1 75 LEU QB 63 yes 100.0 99.6 1.840 1.848 0.008 11 1 no 0.115 0 0
1 75 LEU QD 5 no 100.0 98.8 19.422 19.665 0.243 34 11 no 0.440 0 0
1 77 LYS QB 22 no 100.0 97.5 3.023 3.101 0.078 19 7 no 0.198 0 0
1 77 LYS QD 24 no 100.0 95.9 0.272 0.283 0.011 18 3 no 0.132 0 0
1 78 HIS QB 122 yes 90.0 83.7 0.143 0.171 0.028 5 2 no 0.539 0 2
1 79 GLY QA 96 yes 100.0 93.1 0.667 0.716 0.050 8 3 no 0.189 0 0
1 80 GLY QA 64 yes 100.0 91.0 0.939 1.031 0.092 11 2 no 0.749 0 3
1 83 TRP QB 84 yes 100.0 100.0 0.621 0.621 0.000 9 3 no 0.004 0 0
1 84 LEU QB 46 no 90.0 51.4 0.050 0.098 0.048 14 3 no 0.436 0 0
1 84 LEU QD 3 no 100.0 98.5 13.456 13.661 0.205 39 19 no 0.323 0 0
1 85 GLU QB 145 no 5.0 12.4 0.000 0.003 0.003 1 1 no 0.232 0 0
1 85 GLU QG 95 no 45.0 98.8 0.075 0.076 0.001 8 3 no 0.115 0 0
1 87 GLN QB 34 no 55.0 14.5 0.274 1.884 1.610 17 11 yes 1.132 1 26
1 88 MET QB 59 yes 100.0 97.1 0.430 0.443 0.013 12 3 no 0.183 0 0
1 88 MET QG 41 yes 100.0 97.0 1.011 1.042 0.032 15 5 no 0.381 0 0
1 90 VAL QG 17 no 100.0 99.6 26.151 26.252 0.101 21 4 no 0.305 0 0
1 91 ILE QG 51 no 90.0 86.4 0.137 0.159 0.022 13 2 no 0.351 0 0
1 92 TYR QB 35 yes 100.0 99.0 1.054 1.065 0.011 16 6 no 0.222 0 0
1 93 ASN QB 54 yes 100.0 84.8 2.758 3.254 0.496 13 7 no 0.632 0 1
1 93 ASN QD 136 no 5.0 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 ARG QG 101 no 50.0 9.9 0.004 0.043 0.039 7 0 no 0.270 0 0
1 96 ASN QB 81 no 20.0 62.1 0.028 0.045 0.017 10 7 no 0.153 0 0
1 96 ASN QD 80 no 95.0 92.6 0.796 0.860 0.063 10 7 no 0.846 0 1
1 97 LEU QB 121 no 100.0 91.6 0.321 0.350 0.029 5 2 no 0.240 0 0
1 97 LEU QD 30 no 100.0 99.5 5.854 5.882 0.029 17 4 no 0.354 0 0
1 98 GLN QB 74 yes 100.0 95.6 2.347 2.454 0.107 11 9 no 0.846 0 1
1 98 GLN QE 134 no 100.0 81.8 0.101 0.123 0.022 4 2 no 0.214 0 0
1 99 PRO QB 118 no 100.0 44.4 0.258 0.580 0.322 6 5 no 0.125 0 0
1 99 PRO QD 32 no 100.0 95.3 1.065 1.117 0.053 17 6 no 0.146 0 0
1 99 PRO QG 57 no 100.0 98.3 0.401 0.408 0.007 13 8 no 0.116 0 0
1 100 GLN QB 104 no 50.0 26.3 0.112 0.425 0.313 7 3 yes 0.952 0 10
1 100 GLN QE 115 no 95.0 80.5 0.081 0.101 0.020 6 4 no 0.049 0 0
1 100 GLN QG 56 no 65.0 76.1 1.463 1.922 0.459 13 8 yes 1.108 2 11
1 101 CYS QB 129 no 60.0 13.4 0.015 0.112 0.097 4 1 no 0.789 0 3
1 103 MET QB 25 yes 100.0 74.5 0.510 0.685 0.174 18 4 no 0.256 0 0
1 105 VAL QG 6 no 100.0 87.8 12.138 13.820 1.681 29 14 yes 1.420 13 22
1 106 ASN QB 50 no 100.0 91.5 0.215 0.235 0.020 14 5 no 0.159 0 0
1 106 ASN QD 37 yes 90.0 88.8 0.382 0.430 0.048 16 8 no 0.373 0 0
1 107 TYR QD 144 no 100.0 100.0 8.965 8.965 0.000 1 1 no 0.000 0 0
1 108 VAL QG 15 no 100.0 98.9 31.432 31.781 0.349 22 3 no 0.244 0 0
1 109 LEU QD 11 no 100.0 92.2 9.838 10.674 0.836 24 11 yes 1.002 1 7
1 110 SER QB 107 yes 80.0 55.5 0.821 1.481 0.659 6 0 yes 1.373 7 8
1 111 GLU QB 94 yes 95.0 91.7 2.218 2.419 0.200 8 2 yes 1.749 1 3
1 111 GLU QG 139 no 95.0 92.9 1.163 1.252 0.089 3 1 no 0.977 0 2
1 112 ILE QG 92 yes 100.0 92.6 1.109 1.197 0.088 8 1 no 0.293 0 0
1 113 GLU QB 119 yes 95.0 84.7 0.273 0.323 0.049 5 0 no 0.465 0 0
1 113 GLU QG 82 no 95.0 77.2 0.198 0.256 0.058 9 2 no 0.516 0 1
1 114 LYS QB 91 yes 95.0 94.5 1.148 1.215 0.067 8 1 no 0.917 0 1
stop_
save_
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