NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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|
372624 |
1dcj   |
4819 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dcj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 7.2
_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 2.510
_Stereo_assign_list.Total_e_high_states 345.180
_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 4 LEU QB 67 no 100.0 100.0 0.967 0.967 0.000 6 0 no 0.020 0 0
1 4 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 5 PHE QB 48 no 100.0 100.0 0.793 0.793 0.000 8 2 no 0.000 0 0
1 5 PHE QD 57 yes 100.0 100.0 5.679 5.681 0.001 7 2 no 0.061 0 0
1 5 PHE QE 55 yes 100.0 92.6 3.527 3.808 0.281 7 0 no 0.470 0 0
1 6 SER QB 84 no 100.0 99.9 0.611 0.612 0.001 3 0 no 0.044 0 0
1 7 SER QB 94 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.137 0 0
1 8 PRO QB 23 no 100.0 99.9 0.274 0.274 0.000 13 8 no 0.039 0 0
1 8 PRO QD 82 no 100.0 100.0 0.757 0.757 0.000 4 0 no 0.000 0 0
1 8 PRO QG 68 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 9 ASP QB 32 no 100.0 100.0 2.506 2.506 0.000 11 1 no 0.029 0 0
1 10 HIS QB 31 no 100.0 99.2 2.752 2.773 0.021 11 1 no 0.171 0 0
1 12 LEU QB 12 no 100.0 99.7 2.551 2.558 0.007 16 8 no 0.088 0 0
1 12 LEU QD 21 no 100.0 100.0 0.618 0.618 0.000 14 6 no 0.004 0 0
1 13 ASP QB 45 no 100.0 100.0 0.121 0.121 0.000 8 0 no 0.000 0 0
1 15 LEU QB 20 no 100.0 81.2 1.011 1.246 0.235 14 4 no 0.455 0 0
1 15 LEU QD 2 no 100.0 97.8 1.062 1.086 0.024 25 8 no 0.230 0 0
1 16 GLY QA 81 no 100.0 100.0 0.077 0.077 0.000 4 0 no 0.000 0 0
1 17 LEU QB 6 no 100.0 100.0 5.983 5.984 0.000 20 12 no 0.015 0 0
1 17 LEU QD 13 no 100.0 100.0 0.000 0.000 0.000 16 9 no 0.014 0 0
1 18 ARG QB 54 no 100.0 94.9 3.105 3.271 0.166 7 0 no 0.305 0 0
1 19 CYS QB 40 no 100.0 80.1 0.106 0.133 0.027 9 0 no 0.171 0 0
1 20 PRO QD 93 no 100.0 100.0 0.076 0.076 0.000 2 0 no 0.000 0 0
1 20 PRO QG 92 no 100.0 98.8 1.174 1.188 0.014 2 0 no 0.098 0 0
1 21 GLU QB 8 no 100.0 91.9 0.769 0.837 0.068 19 13 no 0.270 0 0
1 22 PRO QB 66 no 100.0 97.1 1.450 1.493 0.043 6 0 no 0.207 0 0
1 22 PRO QD 18 no 100.0 96.6 0.735 0.761 0.026 14 2 no 0.174 0 0
1 22 PRO QG 71 no 100.0 100.0 0.263 0.263 0.000 5 2 no 0.000 0 0
1 23 VAL QG 5 no 100.0 99.4 1.058 1.064 0.006 20 7 no 0.096 0 0
1 24 MET QB 44 no 100.0 99.9 1.187 1.188 0.001 8 0 no 0.057 0 0
1 24 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 MET QB 47 no 100.0 99.9 1.165 1.166 0.001 8 2 no 0.061 0 0
1 26 VAL QG 7 no 100.0 84.5 0.211 0.249 0.039 19 4 no 0.225 0 0
1 27 ARG QB 86 no 100.0 100.0 1.306 1.306 0.000 3 1 no 0.000 0 0
1 30 VAL QG 4 no 5.0 100.0 0.000 0.000 0.000 22 2 no 0.000 0 0
1 31 ARG QB 43 no 100.0 99.7 3.503 3.512 0.009 8 0 no 0.134 0 0
1 31 ARG QG 85 no 95.0 99.6 0.161 0.161 0.001 3 1 no 0.062 0 0
1 32 ASN QB 42 no 100.0 99.4 0.099 0.099 0.001 8 0 no 0.093 0 0
1 33 MET QB 65 no 100.0 100.0 0.772 0.772 0.000 6 0 no 0.000 0 0
1 33 MET QG 64 no 100.0 97.4 0.341 0.350 0.009 6 0 no 0.128 0 0
1 34 GLN QB 63 no 100.0 100.0 1.635 1.635 0.000 6 0 no 0.034 0 0
1 35 PRO QB 97 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.104 0 0
1 35 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 GLU QB 56 no 100.0 99.0 0.875 0.884 0.009 7 1 no 0.130 0 0
1 39 LEU QB 34 no 100.0 100.0 0.816 0.817 0.000 11 2 no 0.020 0 0
1 39 LEU QD 9 no 100.0 99.6 0.208 0.208 0.001 18 4 no 0.082 0 0
1 40 LEU QB 3 no 100.0 100.0 2.941 2.941 0.000 23 11 no 0.000 0 0
1 40 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 13 9 no 0.000 0 0
1 41 ILE QG 11 no 100.0 99.6 0.753 0.756 0.003 16 8 no 0.056 0 0
1 42 ILE QG 62 no 100.0 100.0 0.123 0.123 0.000 6 0 no 0.000 0 0
1 44 ASP QB 35 no 100.0 76.0 0.060 0.079 0.019 11 4 no 0.211 0 0
1 45 ASP QB 26 no 100.0 88.2 0.813 0.922 0.109 12 0 no 0.267 0 0
1 46 PRO QB 90 no 100.0 99.6 0.597 0.600 0.003 2 0 no 0.066 0 0
1 46 PRO QD 80 no 100.0 100.0 0.015 0.015 0.000 4 0 no 0.131 0 0
1 46 PRO QG 89 no 100.0 100.0 0.475 0.475 0.000 2 0 no 0.000 0 0
1 50 ARG QB 53 no 100.0 99.8 1.749 1.752 0.003 7 0 no 0.070 0 0
1 50 ARG QG 69 no 65.0 100.0 0.197 0.197 0.000 5 0 no 0.015 0 0
1 51 ASP QB 38 no 100.0 99.9 4.060 4.065 0.005 10 2 no 0.089 0 0
1 52 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QB 83 no 100.0 94.8 1.463 1.543 0.080 3 0 no 0.250 0 0
1 53 PRO QD 30 no 100.0 100.0 0.457 0.457 0.000 11 0 no 0.000 0 0
1 53 PRO QG 79 no 100.0 100.0 0.320 0.320 0.000 4 0 no 0.000 0 0
1 54 GLY QA 52 no 100.0 99.4 3.911 3.936 0.025 7 0 no 0.167 0 0
1 55 PHE QB 37 no 100.0 99.8 2.207 2.212 0.004 10 2 no 0.096 0 0
1 55 PHE QD 73 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 55 PHE QE 72 no 100.0 99.9 9.109 9.116 0.006 5 3 no 0.128 0 0
1 56 CYS QB 39 no 100.0 99.8 2.361 2.366 0.005 9 0 no 0.085 0 0
1 58 PHE QB 41 no 100.0 100.0 0.462 0.462 0.000 8 0 no 0.000 0 0
1 58 PHE QD 61 yes 100.0 100.0 5.372 5.372 0.000 6 0 no 0.042 0 0
1 59 MET QB 51 no 100.0 91.5 0.638 0.697 0.059 7 0 no 0.289 0 0
1 61 HIS QB 50 no 100.0 97.9 1.117 1.140 0.024 7 0 no 0.159 0 0
1 62 GLU QB 49 no 100.0 94.6 0.865 0.914 0.049 7 0 no 0.237 0 0
1 63 LEU QB 78 no 100.0 100.0 0.271 0.271 0.000 4 0 no 0.000 0 0
1 63 LEU QD 22 no 100.0 100.0 0.420 0.420 0.000 13 7 no 0.000 0 0
1 64 VAL QG 60 no 100.0 100.0 0.017 0.017 0.000 6 0 no 0.000 0 0
1 66 LYS QB 16 no 100.0 99.1 1.313 1.324 0.012 15 6 no 0.118 0 0
1 66 LYS QG 77 yes 100.0 59.3 0.154 0.259 0.106 4 0 no 0.354 0 0
1 67 GLU QB 19 no 100.0 87.8 0.800 0.910 0.111 14 3 no 0.244 0 0
1 67 GLU QG 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 69 ASP QB 59 no 100.0 99.5 1.663 1.671 0.008 6 0 no 0.097 0 0
1 70 GLY QA 76 yes 100.0 100.0 0.212 0.212 0.000 4 0 no 0.000 0 0
1 71 LEU QB 28 no 100.0 92.5 0.931 1.007 0.075 12 4 no 0.247 0 0
1 71 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.005 0 0
1 72 PRO QB 46 no 100.0 98.7 0.606 0.614 0.008 8 2 no 0.102 0 0
1 72 PRO QG 95 no 100.0 91.9 0.830 0.903 0.073 1 0 no 0.275 0 0
1 73 TYR QB 27 no 100.0 99.4 2.368 2.382 0.013 12 3 no 0.112 0 0
1 73 TYR QD 25 yes 100.0 99.8 75.132 75.276 0.143 12 0 no 0.371 0 0
1 73 TYR QE 17 yes 100.0 99.9 90.622 90.709 0.087 14 2 no 0.241 0 0
1 74 ARG QB 36 no 100.0 99.7 2.962 2.972 0.009 11 5 no 0.099 0 0
1 74 ARG QG 75 no 100.0 79.8 0.427 0.535 0.108 4 0 no 0.294 0 0
1 75 TYR QB 33 no 100.0 99.9 3.986 3.991 0.004 11 2 no 0.087 0 0
1 75 TYR QD 10 no 100.0 99.5 45.200 45.443 0.243 17 3 no 0.445 0 0
1 75 TYR QE 14 no 100.0 100.0 20.849 20.850 0.001 15 3 no 0.040 0 0
1 76 LEU QB 15 no 100.0 51.1 0.112 0.220 0.108 15 4 no 0.355 0 0
1 76 LEU QD 1 no 100.0 100.0 3.262 3.262 0.000 28 10 no 0.000 0 0
1 77 ILE QG 58 no 100.0 96.9 0.155 0.160 0.005 6 0 no 0.102 0 0
1 80 GLY QA 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.112 0 0
stop_
save_
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