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 |
|
|
617504 |
5ghc   |
36007 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ghc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 1.318
_Stereo_assign_list.Total_e_high_states 268.846
_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 86 no 0.0 0.0 0.000 0.012 0.012 6 0 no 0.310 0 0
1 17 ASP QB 97 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 18 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QB 85 no 95.0 97.4 0.559 0.574 0.015 6 0 no 0.260 0 0
1 20 PRO QD 96 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.176 0 0
1 21 LYS QB 106 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 28 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QD 84 no 100.0 98.5 1.116 1.132 0.017 6 0 no 0.282 0 0
1 29 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 HIS QB 62 no 100.0 95.7 0.553 0.578 0.025 10 0 no 0.534 0 1
1 32 ILE QG 78 no 100.0 100.0 1.903 1.903 0.000 7 1 no 0.033 0 0
1 33 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0
1 33 ASN QD 99 no 95.0 100.0 0.553 0.554 0.000 3 0 no 0.033 0 0
1 34 LEU QB 39 no 100.0 100.0 1.743 1.743 0.000 14 4 no 0.014 0 0
1 34 LEU QD 17 no 100.0 0.0 0.000 0.008 0.008 20 6 no 0.175 0 0
1 35 LYS QB 33 no 100.0 100.0 4.144 4.144 0.000 17 4 no 0.036 0 0
1 35 LYS QE 10 no 100.0 99.8 2.643 2.649 0.006 22 10 no 0.105 0 0
1 35 LYS QG 13 no 100.0 99.6 6.166 6.189 0.023 21 9 no 0.188 0 0
1 36 VAL QG 8 no 100.0 0.0 0.000 0.031 0.031 26 4 no 0.264 0 0
1 38 GLY QA 21 no 100.0 99.9 1.067 1.068 0.001 19 4 no 0.084 0 0
1 39 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QE 83 no 0.0 0.0 0.000 0.016 0.016 6 0 no 0.304 0 0
1 40 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 41 GLY QA 94 no 100.0 100.0 0.849 0.849 0.000 4 0 no 0.023 0 0
1 42 SER QB 82 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.336 0 0
1 43 VAL QG 89 no 0.0 0.0 0.000 0.035 0.035 6 2 no 0.244 0 0
1 44 VAL QG 2 no 100.0 99.8 18.798 18.826 0.028 41 13 no 0.191 0 0
1 45 GLN QB 42 no 100.0 99.0 0.731 0.739 0.008 14 8 no 0.137 0 0
1 45 GLN QE 11 no 100.0 99.9 1.954 1.957 0.003 22 12 no 0.092 0 0
1 45 GLN QG 22 no 100.0 99.9 6.114 6.123 0.009 19 6 no 0.110 0 0
1 46 PHE QB 48 no 50.0 95.3 0.018 0.019 0.001 13 6 no 0.077 0 0
1 48 ILE QG 72 no 100.0 100.0 4.531 4.531 0.001 9 1 no 0.048 0 0
1 49 LYS QB 38 no 100.0 99.0 0.706 0.713 0.007 14 4 no 0.216 0 0
1 49 LYS QE 108 no 100.0 0.0 0.000 0.006 0.006 2 2 no 0.216 0 0
1 49 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 50 ARG QB 40 no 100.0 98.8 1.309 1.325 0.016 14 5 no 0.210 0 0
1 50 ARG QD 65 no 100.0 97.8 1.472 1.506 0.034 10 4 no 0.238 0 0
1 50 ARG QG 71 no 100.0 99.7 1.753 1.758 0.005 9 1 no 0.189 0 0
1 51 HIS QB 46 no 100.0 99.1 2.680 2.704 0.024 13 4 no 0.203 0 0
1 53 PRO QB 77 no 100.0 100.0 2.443 2.443 0.000 7 1 no 0.018 0 0
1 53 PRO QD 91 no 100.0 99.8 2.064 2.068 0.005 5 0 no 0.197 0 0
1 53 PRO QG 69 no 100.0 99.9 3.406 3.410 0.004 9 0 no 0.203 0 0
1 54 LEU QB 35 no 100.0 99.7 2.236 2.242 0.006 16 8 no 0.183 0 0
1 54 LEU QD 15 no 100.0 0.0 0.000 0.003 0.003 20 4 no 0.085 0 0
1 56 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 56 LYS QG 70 no 100.0 99.9 0.864 0.865 0.001 9 1 no 0.078 0 0
1 57 LEU QB 41 no 100.0 100.0 2.469 2.469 0.000 14 7 no 0.000 0 0
1 57 LEU QD 1 no 100.0 99.9 47.421 47.467 0.047 63 19 no 0.347 0 0
1 58 MET QG 81 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 59 LYS QG 50 no 100.0 0.0 0.000 0.013 0.013 12 0 no 0.258 0 0
1 61 TYR QB 4 no 100.0 100.0 4.210 4.210 0.000 31 5 no 0.038 0 0
1 62 CYS QB 61 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.169 0 0
1 63 GLU QB 74 no 100.0 99.8 3.782 3.788 0.006 8 0 no 0.139 0 0
1 63 GLU QG 68 no 100.0 99.8 2.896 2.902 0.006 9 0 no 0.145 0 0
1 64 ARG QB 92 no 100.0 99.9 1.715 1.717 0.002 5 2 no 0.169 0 0
1 64 ARG QD 7 no 100.0 98.8 2.164 2.191 0.027 27 8 no 0.200 0 0
1 65 GLN QB 14 no 100.0 99.8 6.422 6.432 0.010 20 4 no 0.176 0 0
1 65 GLN QE 28 no 100.0 99.4 2.128 2.140 0.012 18 9 no 0.231 0 0
1 67 LEU QB 52 no 100.0 99.9 1.125 1.126 0.001 12 1 no 0.144 0 0
1 67 LEU QD 64 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.154 0 0
1 68 SER QB 9 no 100.0 99.5 5.142 5.167 0.025 26 9 no 0.192 0 0
1 69 MET QB 57 no 100.0 99.3 2.146 2.160 0.015 11 1 no 0.229 0 0
1 70 ARG QB 54 no 100.0 99.2 0.891 0.898 0.007 12 4 no 0.094 0 0
1 71 GLN QB 19 no 100.0 99.7 7.872 7.895 0.023 20 7 no 0.192 0 0
1 71 GLN QE 18 no 100.0 98.1 2.432 2.478 0.047 20 7 no 0.356 0 0
1 71 GLN QG 59 no 100.0 99.9 1.220 1.221 0.001 11 4 no 0.082 0 0
1 72 ILE QG 6 no 100.0 99.8 9.788 9.803 0.015 27 2 no 0.139 0 0
1 73 ARG QB 37 no 100.0 97.2 0.126 0.130 0.004 14 3 no 0.181 0 0
1 73 ARG QD 45 no 100.0 98.9 1.208 1.221 0.013 13 4 no 0.181 0 0
1 73 ARG QG 56 no 100.0 100.0 2.408 2.408 0.000 11 1 no 0.056 0 0
1 74 PHE QB 20 no 100.0 99.9 3.637 3.639 0.002 19 3 no 0.104 0 0
1 75 ARG QB 16 no 100.0 99.8 0.602 0.604 0.001 20 5 no 0.090 0 0
1 75 ARG QD 27 no 100.0 99.4 3.719 3.742 0.023 18 7 no 0.249 0 0
1 75 ARG QG 36 no 100.0 100.0 1.108 1.109 0.000 14 2 no 0.082 0 0
1 76 PHE QB 12 no 100.0 99.5 2.656 2.668 0.013 21 7 no 0.249 0 0
1 77 ASP QB 23 no 100.0 89.2 1.093 1.225 0.132 19 11 no 0.441 0 0
1 78 GLY QA 55 no 100.0 96.1 3.022 3.146 0.124 12 7 no 0.441 0 0
1 79 GLN QB 73 no 100.0 99.6 0.943 0.947 0.004 9 6 no 0.123 0 0
1 79 GLN QE 29 no 100.0 99.6 3.738 3.753 0.015 18 15 no 0.172 0 0
1 79 GLN QG 34 no 100.0 99.4 0.500 0.503 0.003 17 10 no 0.091 0 0
1 80 PRO QB 90 no 100.0 100.0 0.895 0.895 0.000 5 0 no 0.062 0 0
1 80 PRO QD 98 no 100.0 99.4 2.076 2.087 0.012 4 3 no 0.242 0 0
1 80 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ILE QG 25 no 100.0 99.9 1.100 1.101 0.002 18 5 no 0.078 0 0
1 82 ASN QB 51 no 100.0 99.2 0.812 0.818 0.006 12 1 no 0.139 0 0
1 82 ASN QD 63 no 100.0 94.8 2.265 2.388 0.123 10 2 no 0.557 0 3
1 83 GLU QB 49 no 100.0 99.8 1.216 1.219 0.003 12 0 no 0.123 0 0
1 83 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 85 ASP QB 30 no 100.0 98.9 2.313 2.340 0.027 17 1 no 0.295 0 0
1 87 PRO QB 53 no 100.0 100.0 2.603 2.603 0.000 12 3 no 0.041 0 0
1 87 PRO QG 32 no 100.0 99.3 2.849 2.868 0.019 17 3 no 0.183 0 0
1 89 GLN QB 44 no 100.0 97.9 1.082 1.105 0.023 13 2 no 0.247 0 0
1 89 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 60 no 100.0 100.0 1.688 1.689 0.001 11 6 no 0.051 0 0
1 90 LEU QD 5 no 100.0 99.9 25.943 25.980 0.036 29 14 no 0.290 0 0
1 92 MET QB 24 no 100.0 99.9 8.107 8.112 0.005 18 3 no 0.106 0 0
1 92 MET QG 31 no 100.0 99.8 2.468 2.473 0.005 17 2 no 0.117 0 0
1 93 GLU QG 67 no 100.0 96.1 0.462 0.480 0.019 9 0 no 0.194 0 0
1 95 GLU QB 88 no 100.0 100.0 1.500 1.501 0.000 6 2 no 0.052 0 0
1 95 GLU QG 79 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.320 0 0
1 96 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 98 ILE QG 43 no 100.0 99.1 1.767 1.783 0.016 13 2 no 0.204 0 0
1 100 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 36 6 no 0.087 0 0
1 101 PHE QB 66 no 100.0 100.0 0.181 0.181 0.000 9 0 no 0.012 0 0
1 102 GLN QB 47 no 100.0 99.5 0.468 0.470 0.003 13 5 no 0.184 0 0
1 102 GLN QE 26 no 100.0 99.6 2.125 2.133 0.008 18 6 no 0.154 0 0
1 102 GLN QG 58 no 100.0 99.5 2.163 2.173 0.010 11 2 no 0.167 0 0
1 103 GLN QE 87 no 100.0 99.8 2.487 2.491 0.004 6 2 no 0.181 0 0
stop_
save_
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