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 |
|
|
617522 |
5ghb   |
36006 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ghb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.520
_Stereo_assign_list.Total_e_high_states 462.451
_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 15 MET QG 104 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.300 0 0
1 17 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 18 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 20 PRO QB 102 no 95.0 99.4 0.675 0.679 0.004 4 0 no 0.175 0 0
1 20 PRO QD 92 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.151 0 0
1 21 LYS QB 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.160 0 0
1 25 LYS QB 91 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.260 0 0
1 28 ASN QB 108 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.219 0 0
1 28 ASN QD 100 no 90.0 93.8 0.412 0.440 0.027 4 0 no 0.560 0 1
1 29 ASN QD 90 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.211 0 0
1 31 HIS QB 20 no 100.0 99.7 2.860 2.869 0.009 22 7 no 0.163 0 0
1 32 ILE QG 62 no 100.0 99.9 7.798 7.806 0.008 13 1 no 0.163 0 0
1 33 ASN QB 53 no 100.0 100.0 1.201 1.201 0.000 16 6 no 0.031 0 0
1 33 ASN QD 57 no 100.0 90.7 0.229 0.252 0.023 15 2 no 0.223 0 0
1 34 LEU QB 10 no 100.0 100.0 9.420 9.423 0.003 26 6 no 0.086 0 0
1 34 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 35 LYS QB 30 no 100.0 99.4 4.753 4.784 0.030 19 7 no 0.198 0 0
1 35 LYS QE 14 no 100.0 99.8 4.583 4.590 0.007 26 16 no 0.204 0 0
1 35 LYS QG 23 no 100.0 99.3 3.667 3.692 0.025 21 8 no 0.121 0 0
1 36 VAL QG 3 no 100.0 100.0 43.560 43.564 0.004 64 17 no 0.093 0 0
1 38 GLY QA 28 no 100.0 99.1 1.405 1.418 0.013 19 5 no 0.205 0 0
1 39 GLN QB 25 no 100.0 99.9 5.394 5.398 0.004 20 8 no 0.103 0 0
1 39 GLN QE 43 no 100.0 98.6 1.775 1.799 0.024 17 3 no 0.264 0 0
1 40 ASP QB 66 no 100.0 99.9 2.092 2.093 0.001 12 5 no 0.123 0 0
1 41 GLY QA 86 no 90.0 99.3 0.158 0.159 0.001 7 3 no 0.123 0 0
1 42 SER QB 89 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.091 0 0
1 43 VAL QG 6 no 100.0 99.8 20.896 20.933 0.037 33 9 no 0.203 0 0
1 44 VAL QG 34 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.059 0 0
1 45 GLN QB 73 no 100.0 93.9 0.362 0.386 0.023 11 4 no 0.204 0 0
1 45 GLN QE 41 no 100.0 98.5 3.304 3.354 0.050 18 13 no 0.207 0 0
1 45 GLN QG 47 no 100.0 99.7 0.512 0.514 0.002 17 7 no 0.098 0 0
1 46 PHE QB 72 no 100.0 99.4 3.289 3.310 0.021 11 1 no 0.223 0 0
1 47 LYS QB 81 no 100.0 99.9 0.742 0.743 0.001 8 1 no 0.144 0 0
1 47 LYS QG 56 no 100.0 98.4 1.751 1.780 0.029 15 2 no 0.223 0 0
1 48 ILE QG 79 no 100.0 100.0 0.863 0.863 0.000 9 1 no 0.000 0 0
1 49 LYS QB 42 no 100.0 99.9 5.830 5.839 0.008 17 2 no 0.135 0 0
1 49 LYS QE 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 LYS QG 26 no 100.0 99.0 6.464 6.527 0.063 19 3 no 0.300 0 0
1 50 ARG QB 71 no 100.0 100.0 0.471 0.471 0.000 11 1 no 0.010 0 0
1 50 ARG QD 21 no 100.0 99.9 10.070 10.081 0.011 22 9 no 0.163 0 0
1 50 ARG QG 84 no 100.0 100.0 1.128 1.129 0.000 7 0 no 0.064 0 0
1 51 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PRO QB 77 no 100.0 99.5 2.537 2.551 0.013 9 0 no 0.169 0 0
1 53 PRO QD 76 no 100.0 98.8 0.456 0.461 0.005 9 0 no 0.088 0 0
1 53 PRO QG 88 no 100.0 100.0 0.683 0.683 0.000 6 0 no 0.019 0 0
1 54 LEU QB 22 no 100.0 100.0 6.761 6.763 0.002 22 10 no 0.073 0 0
1 54 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 26 14 no 0.050 0 0
1 57 LEU QB 52 no 100.0 99.9 2.120 2.122 0.002 16 6 no 0.129 0 0
1 57 LEU QD 2 no 100.0 99.7 52.618 52.760 0.142 74 27 no 0.374 0 0
1 58 MET QG 54 no 100.0 96.7 1.868 1.933 0.065 16 7 no 0.274 0 0
1 59 LYS QG 45 no 100.0 99.4 1.707 1.718 0.011 17 4 no 0.158 0 0
1 61 TYR QB 7 no 100.0 99.8 4.159 4.166 0.007 31 9 no 0.174 0 0
1 62 CYS QB 51 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.157 0 0
1 63 GLU QB 70 no 100.0 100.0 3.621 3.622 0.001 11 1 no 0.084 0 0
1 63 GLU QG 18 no 100.0 97.8 1.989 2.034 0.045 23 7 no 0.329 0 0
1 64 ARG QB 37 no 100.0 100.0 4.803 4.804 0.001 18 6 no 0.073 0 0
1 64 ARG QD 87 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.224 0 0
1 65 GLN QB 39 no 100.0 100.0 4.217 4.217 0.001 18 8 no 0.072 0 0
1 65 GLN QE 11 no 100.0 99.0 1.268 1.281 0.013 26 11 no 0.354 0 0
1 67 LEU QB 67 no 100.0 100.0 2.553 2.554 0.001 12 6 no 0.070 0 0
1 67 LEU QD 4 no 100.0 100.0 20.569 20.579 0.010 43 18 no 0.132 0 0
1 68 SER QB 16 no 100.0 98.1 1.211 1.234 0.023 24 10 no 0.179 0 0
1 69 MET QB 24 no 100.0 100.0 1.976 1.977 0.000 20 2 no 0.034 0 0
1 70 ARG QB 49 no 100.0 98.8 1.075 1.088 0.013 16 4 no 0.363 0 0
1 71 GLN QB 65 no 100.0 100.0 5.160 5.160 0.000 13 4 no 0.065 0 0
1 71 GLN QE 55 no 100.0 99.5 3.841 3.861 0.020 16 9 no 0.179 0 0
1 71 GLN QG 38 no 100.0 99.6 4.639 4.657 0.018 18 7 no 0.195 0 0
1 72 ILE QG 8 no 100.0 99.3 5.916 5.959 0.043 28 7 no 0.259 0 0
1 73 ARG QB 69 no 100.0 99.6 0.773 0.776 0.003 11 1 no 0.113 0 0
1 73 ARG QD 75 no 80.0 97.1 1.545 1.591 0.046 10 2 no 0.330 0 0
1 73 ARG QG 68 no 100.0 99.8 3.145 3.151 0.006 11 1 no 0.213 0 0
1 74 PHE QB 12 no 100.0 98.4 2.062 2.096 0.034 26 12 no 0.195 0 0
1 75 ARG QB 33 no 100.0 98.8 3.657 3.703 0.046 18 4 no 0.259 0 0
1 75 ARG QD 29 no 100.0 99.5 1.953 1.964 0.011 19 6 no 0.208 0 0
1 75 ARG QG 61 no 100.0 98.0 0.840 0.857 0.017 13 0 no 0.173 0 0
1 76 PHE QB 19 no 100.0 99.9 3.237 3.238 0.002 22 2 no 0.147 0 0
1 77 ASP QB 50 no 100.0 77.5 0.192 0.248 0.056 16 6 no 0.246 0 0
1 78 GLY QA 80 no 100.0 99.1 3.176 3.206 0.030 9 6 no 0.246 0 0
1 79 GLN QB 96 no 100.0 100.0 0.190 0.191 0.000 5 3 no 0.039 0 0
1 79 GLN QE 83 no 100.0 99.5 5.425 5.452 0.027 8 5 no 0.434 0 0
1 79 GLN QG 93 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.116 0 0
1 80 PRO QB 78 no 100.0 99.8 0.868 0.870 0.002 9 1 no 0.105 0 0
1 80 PRO QD 95 no 100.0 97.9 1.080 1.103 0.023 6 3 no 0.434 0 0
1 80 PRO QG 105 no 100.0 99.1 0.186 0.188 0.002 3 0 no 0.102 0 0
1 81 ILE QG 60 no 100.0 99.9 3.358 3.360 0.003 14 4 no 0.072 0 0
1 82 ASN QB 27 no 100.0 99.7 6.455 6.477 0.022 19 4 no 0.202 0 0
1 82 ASN QD 17 no 100.0 99.3 2.312 2.329 0.017 23 5 no 0.164 0 0
1 83 GLU QB 74 no 100.0 100.0 0.742 0.743 0.000 10 1 no 0.049 0 0
1 83 GLU QG 48 no 100.0 98.8 2.467 2.498 0.031 16 3 no 0.265 0 0
1 85 ASP QB 15 no 100.0 99.6 4.901 4.919 0.018 25 9 no 0.248 0 0
1 87 PRO QB 58 no 100.0 100.0 2.610 2.610 0.001 14 3 no 0.061 0 0
1 87 PRO QG 32 no 100.0 100.0 6.879 6.880 0.001 18 3 no 0.061 0 0
1 89 GLN QB 44 no 100.0 100.0 4.157 4.158 0.001 17 4 no 0.067 0 0
1 89 GLN QE 98 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.110 0 0
1 90 LEU QB 94 no 100.0 100.0 0.188 0.188 0.000 6 3 no 0.000 0 0
1 90 LEU QD 5 no 100.0 99.9 20.950 20.971 0.020 37 13 no 0.120 0 0
1 91 GLU QB 107 no 40.0 67.8 0.000 0.001 0.000 2 0 no 0.031 0 0
1 92 MET QB 64 no 100.0 100.0 1.431 1.432 0.000 13 4 no 0.036 0 0
1 92 MET QG 63 no 100.0 99.8 7.766 7.778 0.012 13 2 no 0.122 0 0
1 93 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QB 82 no 100.0 100.0 0.690 0.690 0.000 8 2 no 0.000 0 0
1 95 GLU QG 46 no 100.0 56.5 0.031 0.055 0.024 17 5 no 0.455 0 0
1 96 ASP QB 9 no 100.0 99.7 6.179 6.199 0.020 28 8 no 0.243 0 0
1 98 ILE QG 36 no 100.0 100.0 4.701 4.702 0.002 18 6 no 0.062 0 0
1 100 VAL QG 1 no 100.0 100.0 59.500 59.508 0.008 76 22 no 0.108 0 0
1 101 PHE QB 35 no 100.0 99.8 11.410 11.429 0.019 18 6 no 0.237 0 0
1 102 GLN QB 59 no 100.0 99.7 1.042 1.045 0.003 14 4 no 0.109 0 0
1 102 GLN QE 31 no 100.0 98.2 2.002 2.038 0.036 19 12 no 0.259 0 0
1 103 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 103 GLN QE 85 no 95.0 98.5 1.415 1.437 0.022 7 3 no 0.341 0 0
1 104 GLN QE 106 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.285 0 0
stop_
save_
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