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 |
|
|
540136 |
2lru   |
18398 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lru
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 18.9
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 11.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 20.315
_Stereo_assign_list.Total_e_high_states 278.966
_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 MET QB 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 4 ASP QB 103 no 95.0 74.9 0.060 0.080 0.020 7 4 no 0.098 0 0
1 5 PRO QB 119 yes 85.0 19.0 0.239 1.258 1.019 4 3 no 0.708 0 3
1 5 PRO QD 90 no 25.0 5.9 0.084 1.422 1.338 9 5 yes 1.066 12 22
1 6 GLN QB 91 no 85.0 4.3 0.000 0.001 0.001 9 6 no 0.035 0 0
1 6 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 GLU QB 76 no 95.0 66.6 0.003 0.005 0.002 12 10 no 0.292 0 0
1 8 GLU QB 108 no 10.0 83.8 0.000 0.000 0.000 6 4 no 0.011 0 0
1 10 GLY QA 52 no 100.0 85.2 3.064 3.596 0.532 16 10 yes 1.111 6 14
1 11 VAL QG 8 no 100.0 98.9 16.085 16.269 0.184 32 8 no 0.411 0 0
1 12 ARG QB 72 no 100.0 57.3 0.094 0.163 0.070 13 7 no 0.411 0 0
1 12 ARG QD 92 no 55.0 28.6 0.371 1.299 0.928 9 7 yes 1.632 5 12
1 12 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 13 VAL QG 2 no 100.0 98.8 16.561 16.769 0.208 47 29 yes 1.162 1 2
1 14 GLU QB 71 no 100.0 96.7 0.916 0.948 0.032 13 7 no 0.130 0 0
1 15 LEU QB 14 no 100.0 83.2 0.911 1.095 0.183 26 14 no 0.754 0 3
1 15 LEU QD 7 no 100.0 99.3 12.672 12.766 0.095 33 19 no 0.413 0 0
1 17 GLU QB 107 no 90.0 92.8 0.054 0.058 0.004 6 4 no 0.526 0 1
1 17 GLU QG 50 yes 75.0 53.1 0.367 0.691 0.324 16 6 no 0.710 0 4
1 18 GLU QG 112 no 65.0 24.3 0.036 0.148 0.112 5 1 no 0.710 0 4
1 19 ASP QB 82 no 85.0 96.6 0.575 0.595 0.020 11 6 no 0.413 0 0
1 20 ASP QB 116 no 80.0 74.5 0.060 0.081 0.021 4 0 no 0.375 0 0
1 21 GLY QA 94 yes 90.0 60.9 1.625 2.669 1.044 8 4 yes 1.172 1 12
1 22 GLU QB 104 no 70.0 53.3 0.418 0.785 0.367 7 6 no 0.450 0 0
1 22 GLU QG 106 no 35.0 32.2 0.005 0.016 0.011 6 4 no 0.330 0 0
1 23 LYS QB 36 no 70.0 20.8 0.342 1.643 1.300 19 13 yes 1.564 10 16
1 23 LYS QG 67 no 65.0 22.8 0.377 1.650 1.273 14 10 yes 1.979 1 4
1 24 ILE QG 70 no 90.0 57.7 0.066 0.114 0.048 13 5 no 0.144 0 0
1 26 ILE QG 15 no 100.0 81.4 0.512 0.629 0.117 25 10 no 0.182 0 0
1 27 LYS QD 105 no 10.0 56.3 0.000 0.000 0.000 6 2 no 0.054 0 0
1 27 LYS QG 60 no 35.0 15.9 0.012 0.078 0.066 14 2 no 0.465 0 0
1 28 LEU QB 45 no 95.0 82.2 0.026 0.031 0.006 17 6 no 0.000 0 0
1 28 LEU QD 4 no 95.0 94.7 27.846 29.419 1.573 43 22 yes 2.259 13 16
1 29 TRP QB 39 yes 100.0 99.6 1.371 1.376 0.005 18 2 no 0.130 0 0
1 30 LEU QB 20 no 100.0 87.4 0.721 0.825 0.104 23 7 no 0.576 0 2
1 31 ARG QB 35 no 60.0 18.4 0.019 0.104 0.085 19 9 no 0.576 0 2
1 31 ARG QG 79 no 100.0 99.6 0.064 0.064 0.000 11 3 no 0.324 0 0
1 32 ILE QG 44 no 100.0 100.0 0.767 0.767 0.000 17 2 no 0.004 0 0
1 33 GLU QB 57 no 90.0 35.2 0.110 0.314 0.203 15 9 no 0.909 0 2
1 33 GLU QG 56 no 60.0 77.4 0.363 0.470 0.106 15 9 no 0.883 0 7
1 34 ASP QB 66 no 100.0 99.1 0.399 0.403 0.004 14 8 no 0.209 0 0
1 35 ILE QG 120 no 100.0 100.0 0.376 0.376 0.000 3 1 no 0.000 0 0
1 36 LYS QB 65 yes 90.0 60.7 0.321 0.529 0.208 14 8 no 0.660 0 7
1 36 LYS QD 114 no 5.0 90.9 0.000 0.000 0.000 5 4 no 0.025 0 0
1 36 LYS QG 109 no 15.0 99.8 0.015 0.015 0.000 6 5 no 0.023 0 0
1 37 LYS QB 38 no 50.0 7.9 0.029 0.361 0.332 19 15 no 0.713 0 6
1 37 LYS QD 93 no 30.0 1.0 0.001 0.050 0.050 8 4 no 0.713 0 1
1 37 LYS QG 84 no 40.0 19.1 0.081 0.423 0.342 11 9 no 0.901 0 13
1 38 LEU QB 34 no 100.0 100.0 1.094 1.094 0.000 19 6 no 0.000 0 0
1 38 LEU QD 9 no 100.0 99.8 12.431 12.457 0.026 31 18 no 0.384 0 0
1 39 LYS QB 96 no 10.0 46.6 0.000 0.001 0.000 8 7 no 0.064 0 0
1 39 LYS QD 102 no 45.0 42.3 0.111 0.262 0.151 7 3 yes 1.059 1 4
1 39 LYS QG 115 no 15.0 53.9 0.000 0.000 0.000 5 5 no 0.049 0 0
1 40 GLY QA 81 no 85.0 15.4 0.044 0.288 0.243 11 5 no 0.278 0 0
1 41 LYS QB 80 no 75.0 53.4 0.015 0.029 0.013 11 4 no 0.251 0 0
1 41 LYS QG 87 no 90.0 18.4 0.000 0.000 0.000 10 5 no 0.022 0 0
1 42 TYR QB 59 no 95.0 98.8 0.402 0.407 0.005 14 0 no 0.102 0 0
1 43 LYS QB 58 no 90.0 92.8 1.336 1.439 0.103 15 10 no 0.853 0 3
1 45 ASN QB 101 no 95.0 88.9 0.020 0.023 0.003 7 3 no 0.236 0 0
1 45 ASN QD 113 no 40.0 76.9 0.003 0.004 0.001 5 3 no 0.093 0 0
1 46 GLU QB 40 yes 85.0 82.6 0.190 0.230 0.040 18 8 no 0.560 0 2
1 48 ILE QG 49 yes 90.0 86.0 0.186 0.217 0.030 16 6 no 0.200 0 0
1 49 GLU QB 63 yes 100.0 94.7 0.585 0.618 0.033 14 6 no 0.198 0 0
1 49 GLU QG 51 yes 100.0 92.6 2.799 3.024 0.224 16 8 no 0.101 0 0
1 52 PHE QB 21 no 100.0 86.1 1.132 1.316 0.183 23 10 no 0.180 0 0
1 53 ASP QB 33 no 100.0 97.9 2.235 2.284 0.048 19 6 no 0.180 0 0
1 54 LEU QB 25 yes 100.0 97.4 4.839 4.970 0.132 22 12 yes 1.145 1 2
1 54 LEU QD 6 no 100.0 96.7 12.266 12.679 0.413 39 26 no 0.206 0 0
1 55 GLU QG 69 no 90.0 64.0 0.208 0.324 0.117 13 4 no 0.853 0 4
1 56 ARG QB 27 no 95.0 52.9 0.080 0.152 0.072 22 15 yes 1.019 1 1
1 56 ARG QG 95 no 60.0 62.3 0.118 0.190 0.071 8 5 no 0.696 0 2
1 57 ASP QB 89 no 25.0 84.3 0.017 0.020 0.003 9 5 no 0.182 0 0
1 58 VAL QG 18 no 100.0 99.0 17.734 17.904 0.170 24 14 no 0.156 0 0
1 59 PRO QB 11 no 100.0 83.2 1.175 1.413 0.237 29 19 no 0.333 0 0
1 59 PRO QD 37 no 100.0 99.4 1.730 1.741 0.011 19 14 no 0.138 0 0
1 59 PRO QG 10 yes 90.0 86.4 3.240 3.749 0.509 30 19 no 0.770 0 4
1 60 GLU QB 78 no 100.0 99.5 1.256 1.262 0.006 11 3 no 0.096 0 0
1 60 GLU QG 77 yes 100.0 95.7 0.167 0.174 0.008 11 3 no 0.159 0 0
1 61 ASP QB 46 yes 85.0 80.7 0.256 0.317 0.061 17 9 no 0.495 0 0
1 62 VAL QG 3 no 100.0 98.6 33.421 33.890 0.469 46 25 no 0.495 0 0
1 64 GLN QB 118 yes 100.0 100.0 0.967 0.967 0.000 4 2 no 0.000 0 0
1 64 GLN QE 74 no 100.0 99.6 0.559 0.562 0.002 13 10 no 0.081 0 0
1 64 GLN QG 47 yes 95.0 88.3 0.233 0.264 0.031 17 12 no 0.528 0 1
1 65 GLU QG 64 yes 85.0 63.5 0.111 0.175 0.064 14 8 no 0.513 0 1
1 66 MET QB 16 no 100.0 98.1 3.204 3.268 0.063 25 13 no 0.179 0 0
1 66 MET QG 19 no 100.0 99.7 1.074 1.077 0.003 24 16 no 0.290 0 0
1 67 VAL QG 23 no 100.0 99.4 10.884 10.953 0.069 23 17 no 0.220 0 0
1 68 GLU QG 31 yes 95.0 94.3 0.178 0.189 0.011 20 12 no 0.110 0 0
1 70 GLY QA 97 no 100.0 99.9 0.045 0.045 0.000 7 1 no 0.020 0 0
1 71 TYR QB 29 no 100.0 92.8 0.280 0.302 0.022 21 7 no 0.106 0 0
1 72 VAL QG 1 no 100.0 98.1 19.113 19.492 0.380 54 39 no 0.470 0 0
1 73 CYS QB 86 yes 100.0 86.3 0.246 0.285 0.039 10 5 no 0.278 0 0
1 74 GLU QB 100 no 45.0 39.7 0.009 0.024 0.014 7 3 no 0.169 0 0
1 75 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 76 ASP QB 68 no 95.0 93.1 1.226 1.317 0.091 13 4 yes 1.125 1 1
1 77 HIS QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 LYS QB 62 no 60.0 51.5 0.034 0.065 0.032 14 6 no 0.646 0 1
1 78 LYS QG 88 no 15.0 15.0 0.002 0.011 0.009 9 5 no 0.261 0 0
1 80 MET QB 12 yes 100.0 92.4 1.405 1.521 0.116 27 15 no 0.411 0 0
1 80 MET QG 17 yes 100.0 99.8 1.515 1.518 0.003 24 14 no 0.080 0 0
1 82 LYS QD 75 no 65.0 26.6 0.061 0.229 0.168 12 9 no 0.639 0 6
1 84 ILE QG 24 no 80.0 80.9 0.410 0.507 0.097 22 4 no 0.656 0 4
1 85 LYS QB 22 no 100.0 99.9 1.221 1.222 0.002 23 11 no 0.078 0 0
1 85 LYS QE 126 no 5.0 28.9 0.000 0.001 0.001 1 1 no 0.120 0 0
1 85 LYS QG 73 yes 80.0 77.5 0.294 0.379 0.085 13 8 no 0.608 0 4
1 86 ASP QB 122 no 95.0 89.0 0.074 0.083 0.009 2 0 no 0.107 0 0
1 87 ARG QB 42 yes 90.0 88.4 0.501 0.566 0.066 18 12 no 0.333 0 0
1 87 ARG QD 41 no 90.0 85.4 1.974 2.312 0.338 18 12 no 0.549 0 1
1 87 ARG QG 28 no 100.0 96.0 1.543 1.607 0.064 22 16 no 0.127 0 0
1 88 VAL QG 5 no 100.0 99.1 18.548 18.712 0.164 41 15 no 0.506 0 1
1 89 SER QB 110 no 85.0 73.4 0.136 0.185 0.049 5 0 no 0.430 0 0
1 90 LEU QB 55 no 50.0 39.6 0.211 0.533 0.322 15 9 no 0.944 0 10
1 90 LEU QD 13 no 45.0 67.9 2.963 4.365 1.402 27 19 yes 1.575 11 16
1 91 ILE QG 30 no 100.0 98.2 1.275 1.299 0.023 20 6 no 0.145 0 0
1 92 LYS QB 85 no 100.0 99.9 0.161 0.162 0.000 10 4 no 0.019 0 0
1 92 LYS QE 48 no 95.0 18.5 0.040 0.215 0.176 17 14 yes 1.052 1 3
1 92 LYS QG 26 yes 95.0 74.6 0.163 0.219 0.055 22 14 no 0.278 0 0
1 93 ARG QB 54 no 40.0 9.3 0.009 0.095 0.086 15 9 no 0.535 0 4
1 94 LYS QG 83 no 30.0 58.3 0.025 0.043 0.018 11 7 no 0.402 0 0
1 95 ARG QB 43 no 70.0 32.1 0.016 0.051 0.035 18 15 no 0.235 0 0
1 95 ARG QD 32 no 50.0 50.8 0.329 0.646 0.318 20 16 no 0.875 0 10
1 95 ARG QG 53 no 25.0 28.9 0.043 0.150 0.106 15 9 no 0.767 0 5
1 96 GLU QG 61 yes 100.0 97.2 0.440 0.453 0.013 14 4 no 0.187 0 0
1 97 GLN QB 99 no 55.0 15.1 0.002 0.014 0.012 7 3 no 0.167 0 0
1 97 GLN QG 117 no 80.0 3.0 0.001 0.037 0.036 4 2 no 0.557 0 1
1 98 ARG QB 98 no 25.0 100.0 0.012 0.012 0.000 7 3 no 0.000 0 0
stop_
save_
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