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 |
|
|
548158 |
2llz   |
18086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2llz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.551
_Stereo_assign_list.Total_e_high_states 234.992
_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 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 82 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.071 0 0
1 7 ASN QD 69 no 100.0 99.5 1.960 1.970 0.009 5 0 no 0.149 0 0
1 10 ASN QB 18 no 100.0 99.9 3.726 3.731 0.005 18 1 no 0.113 0 0
1 10 ASN QD 23 no 100.0 99.6 2.125 2.134 0.009 16 1 no 0.129 0 0
1 12 TYR QB 7 no 100.0 99.9 7.980 7.984 0.004 23 0 no 0.089 0 0
1 13 VAL QG 1 no 100.0 100.0 40.140 40.146 0.006 56 9 no 0.096 0 0
1 14 VAL QG 31 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.059 0 0
1 15 SER QB 57 no 80.0 0.0 0.000 0.006 0.006 8 0 no 0.125 0 0
1 16 PHE QB 40 no 100.0 100.0 2.522 2.522 0.000 12 0 no 0.040 0 0
1 17 ASP QB 74 no 100.0 0.0 0.000 0.015 0.015 4 2 no 0.191 0 0
1 18 TYR QB 49 no 100.0 99.6 3.118 3.132 0.014 10 2 no 0.191 0 0
1 19 PRO QB 46 no 100.0 100.0 1.569 1.570 0.001 10 0 no 0.068 0 0
1 19 PRO QG 52 no 100.0 100.0 3.439 3.439 0.001 9 1 no 0.060 0 0
1 22 TYR QB 12 no 100.0 99.8 1.155 1.158 0.002 20 4 no 0.075 0 0
1 25 VAL QG 33 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.085 0 0
1 26 PHE QB 27 no 100.0 90.5 2.093 2.312 0.220 15 0 no 0.531 0 6
1 27 LEU QB 66 no 100.0 99.9 1.934 1.935 0.002 6 0 no 0.074 0 0
1 27 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 29 LEU QB 17 no 100.0 99.5 0.896 0.901 0.005 19 4 no 0.083 0 0
1 29 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 40 10 no 0.051 0 0
1 30 ARG QB 39 no 100.0 99.4 3.306 3.324 0.018 12 0 no 0.168 0 0
1 32 LEU QB 16 no 100.0 100.0 5.754 5.757 0.003 19 4 no 0.160 0 0
1 32 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 MET QB 19 no 100.0 99.9 1.569 1.570 0.001 18 2 no 0.053 0 0
1 33 MET QG 28 no 100.0 99.4 0.967 0.973 0.006 15 2 no 0.090 0 0
1 34 TYR QB 61 no 100.0 99.9 2.708 2.710 0.002 7 0 no 0.083 0 0
1 35 ASP QB 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.028 0 0
1 36 MET QG 75 no 100.0 100.0 0.503 0.503 0.000 3 0 no 0.000 0 0
1 37 ASN QB 48 no 100.0 99.6 1.292 1.297 0.006 10 2 no 0.110 0 0
1 37 ASN QD 53 no 100.0 99.9 2.551 2.554 0.003 9 2 no 0.107 0 0
1 38 PHE QB 24 no 100.0 100.0 5.000 5.001 0.000 16 6 no 0.061 0 0
1 39 SER QB 72 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.076 0 0
1 40 SER QB 10 no 100.0 98.5 0.551 0.560 0.008 23 10 no 0.097 0 0
1 41 ILE QG 25 no 100.0 100.0 4.741 4.741 0.001 16 7 no 0.040 0 0
1 42 VAL QG 47 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.066 0 0
1 44 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 45 GLU QG 14 no 100.0 99.7 1.718 1.723 0.004 19 1 no 0.077 0 0
1 46 TYR QB 32 no 100.0 100.0 2.632 2.632 0.000 14 5 no 0.006 0 0
1 47 GLY QA 42 no 100.0 100.0 2.019 2.019 0.000 12 1 no 0.033 0 0
1 48 ILE QG 36 no 100.0 100.0 5.422 5.424 0.002 13 6 no 0.069 0 0
1 49 PRO QB 65 no 100.0 99.9 0.506 0.507 0.000 6 0 no 0.045 0 0
1 49 PRO QD 45 no 100.0 100.0 4.346 4.348 0.002 11 3 no 0.069 0 0
1 50 ARG QD 58 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.089 0 0
1 50 ARG QG 8 no 100.0 99.8 1.121 1.122 0.002 23 4 no 0.074 0 0
1 51 GLN QB 54 no 100.0 100.0 7.687 7.690 0.003 9 5 no 0.094 0 0
1 51 GLN QE 6 no 100.0 99.9 4.492 4.495 0.003 24 11 no 0.063 0 0
1 51 GLN QG 22 no 100.0 99.7 3.254 3.264 0.010 17 8 no 0.114 0 0
1 52 LEU QB 4 no 100.0 99.9 15.337 15.360 0.023 33 8 no 0.118 0 0
1 52 LEU QD 3 no 100.0 100.0 26.144 26.149 0.005 38 4 no 0.093 0 0
1 53 ASN QD 35 no 100.0 99.4 3.557 3.578 0.021 13 5 no 0.160 0 0
1 55 ASN QB 51 no 100.0 99.7 2.173 2.180 0.006 9 1 no 0.141 0 0
1 55 ASN QD 41 no 100.0 99.6 1.313 1.318 0.006 12 1 no 0.126 0 0
1 57 PHE QB 5 no 100.0 99.7 7.259 7.279 0.019 28 12 no 0.118 0 0
1 62 SER QB 64 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 63 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 GLU QB 11 no 100.0 100.0 5.497 5.499 0.003 21 0 no 0.075 0 0
1 69 GLU QG 68 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.153 0 0
1 70 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 34 no 100.0 99.8 1.598 1.601 0.003 13 0 no 0.076 0 0
1 73 ARG QG 43 no 100.0 99.5 2.354 2.366 0.012 12 2 no 0.184 0 0
1 75 LYS QB 38 no 100.0 100.0 2.530 2.530 0.000 12 0 no 0.013 0 0
1 76 CYS QB 70 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.109 0 0
1 77 LEU QB 67 no 100.0 100.0 1.847 1.847 0.000 6 2 no 0.037 0 0
1 77 LEU QD 62 no 100.0 100.0 2.680 2.681 0.001 7 2 no 0.041 0 0
1 78 ASP QB 79 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.154 0 0
1 79 LEU QB 50 no 100.0 100.0 1.616 1.616 0.000 10 3 no 0.021 0 0
1 79 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QB 63 no 100.0 99.9 1.366 1.367 0.001 7 4 no 0.085 0 0
1 80 PRO QD 37 no 100.0 99.9 2.113 2.116 0.002 13 7 no 0.107 0 0
1 82 ILE QG 20 no 100.0 100.0 1.691 1.691 0.000 18 3 no 0.019 0 0
1 83 ASP QB 60 no 100.0 100.0 0.754 0.754 0.000 7 0 no 0.017 0 0
1 86 LEU QB 26 no 100.0 99.9 3.806 3.809 0.003 15 0 no 0.113 0 0
1 86 LEU QD 13 no 100.0 0.0 0.000 0.002 0.002 20 6 no 0.076 0 0
1 87 ASN QD 30 no 100.0 99.7 1.685 1.691 0.006 14 2 no 0.074 0 0
1 89 MET QB 21 no 100.0 100.0 4.792 4.792 0.000 18 5 no 0.000 0 0
1 91 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 93 ASP QB 29 no 100.0 99.9 5.391 5.395 0.004 15 3 no 0.133 0 0
1 94 TYR QB 9 no 100.0 99.5 0.862 0.866 0.004 23 8 no 0.074 0 0
1 95 PHE QB 59 no 100.0 98.8 1.118 1.132 0.014 7 0 no 0.159 0 0
1 97 GLN QE 15 no 100.0 99.9 2.162 2.165 0.003 19 3 no 0.074 0 0
1 99 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 100 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
stop_
save_
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