NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640357 |
6acv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6acv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_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 0.338
_Stereo_assign_list.Total_e_high_states 481.432
_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 11 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 65 no 100.0 0.0 0.000 0.014 0.014 8 6 no 0.262 0 0
1 15 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 TYR QD 54 no 100.0 99.9 7.896 7.902 0.005 10 4 no 0.262 0 0
1 15 TYR QE 74 no 100.0 99.8 8.411 8.428 0.017 5 2 no 0.383 0 0
1 16 PHE QB 92 no 100.0 0.0 0.000 0.010 0.010 4 4 no 0.240 0 0
1 16 PHE QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.040 0 0
1 24 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 67 no 100.0 99.9 0.897 0.898 0.001 6 1 no 0.084 0 0
1 29 VAL QG 71 no 100.0 100.0 0.338 0.338 0.000 5 0 no 0.000 0 0
1 30 SER QB 58 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.141 0 0
1 31 VAL QG 73 no 100.0 100.0 0.644 0.644 0.000 5 1 no 0.000 0 0
1 32 GLU QB 59 no 100.0 99.4 0.285 0.287 0.002 9 2 no 0.129 0 0
1 32 GLU QG 51 no 100.0 97.9 0.148 0.151 0.003 10 2 no 0.204 0 0
1 33 LEU QB 16 no 100.0 99.9 4.901 4.906 0.005 20 12 no 0.106 0 0
1 33 LEU QD 30 no 100.0 99.2 6.199 6.250 0.051 16 9 no 0.283 0 0
1 34 PRO QB 93 no 100.0 100.0 0.580 0.580 0.000 3 0 no 0.000 0 0
1 34 PRO QD 62 no 100.0 100.0 1.033 1.033 0.000 9 6 no 0.000 0 0
1 34 PRO QG 55 no 100.0 99.9 0.938 0.939 0.001 10 5 no 0.080 0 0
1 36 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 36 PRO QD 45 no 100.0 99.7 1.623 1.627 0.004 12 4 no 0.126 0 0
1 36 PRO QG 53 no 100.0 100.0 0.398 0.398 0.000 10 4 no 0.000 0 0
1 37 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TRP QB 5 no 100.0 99.5 6.024 6.057 0.033 25 13 no 0.204 0 0
1 40 LYS QB 31 no 100.0 99.5 1.337 1.343 0.006 15 3 no 0.156 0 0
1 40 LYS QD 83 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0
1 40 LYS QE 105 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.187 0 0
1 40 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LYS QB 33 no 100.0 99.6 3.736 3.751 0.016 15 6 no 0.207 0 0
1 41 LYS QD 50 no 100.0 99.8 1.632 1.635 0.003 10 2 no 0.154 0 0
1 41 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.036 0 0
1 42 LEU QB 52 no 100.0 100.0 1.413 1.413 0.000 10 3 no 0.024 0 0
1 42 LEU QD 4 no 100.0 100.0 11.576 11.582 0.005 27 11 no 0.137 0 0
1 43 PHE QB 11 no 100.0 99.6 2.818 2.829 0.011 21 9 no 0.168 0 0
1 43 PHE QD 21 no 100.0 100.0 33.222 33.225 0.003 18 7 no 0.159 0 0
1 44 TYR QB 10 no 100.0 99.8 9.399 9.414 0.015 22 8 no 0.153 0 0
1 44 TYR QD 42 no 100.0 100.0 28.414 28.415 0.000 13 7 no 0.064 0 0
1 44 TYR QE 41 no 100.0 100.0 22.932 22.937 0.006 13 7 no 0.157 0 0
1 45 PRO QB 94 no 60.0 100.0 0.045 0.045 0.000 3 1 no 0.000 0 0
1 45 PRO QD 19 no 100.0 99.7 1.128 1.131 0.003 19 7 no 0.141 0 0
1 45 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ASN QD 81 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.110 0 0
1 47 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QE 102 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.144 0 0
1 47 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 101 no 100.0 100.0 0.178 0.178 0.000 2 0 no 0.000 0 0
1 51 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QG 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 56 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.052 0 0
1 57 VAL QG 38 no 100.0 100.0 3.211 3.211 0.000 13 2 no 0.016 0 0
1 58 PHE QB 7 no 100.0 100.0 0.534 0.534 0.000 24 9 no 0.034 0 0
1 58 PHE QD 14 no 100.0 100.0 26.937 26.937 0.000 20 7 no 0.031 0 0
1 58 PHE QE 24 no 100.0 100.0 33.973 33.982 0.009 18 9 no 0.170 0 0
1 59 VAL QG 27 no 100.0 99.7 8.524 8.552 0.027 16 5 no 0.204 0 0
1 61 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QD 17 no 100.0 100.0 0.254 0.254 0.000 19 3 no 0.009 0 0
1 61 PRO QG 63 no 100.0 100.0 1.249 1.249 0.000 8 1 no 0.000 0 0
1 63 GLY QA 61 no 100.0 99.9 1.939 1.941 0.002 9 3 no 0.086 0 0
1 64 GLU QB 60 no 70.0 100.0 0.361 0.361 0.000 9 3 no 0.027 0 0
1 64 GLU QG 37 no 5.0 94.1 0.015 0.016 0.001 13 2 no 0.093 0 0
1 65 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 40 no 100.0 100.0 0.391 0.391 0.000 13 4 no 0.000 0 0
1 67 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 68 ASN QB 23 no 100.0 100.0 2.179 2.179 0.000 18 8 no 0.008 0 0
1 68 ASN QD 46 no 100.0 0.0 0.000 0.010 0.010 12 10 no 0.214 0 0
1 69 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ARG QG 43 no 95.0 99.8 0.897 0.899 0.002 12 2 no 0.155 0 0
1 70 LYS QB 35 no 100.0 99.5 2.617 2.631 0.013 14 6 no 0.214 0 0
1 70 LYS QE 90 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.101 0 0
1 70 LYS QG 72 no 100.0 100.0 0.231 0.231 0.000 5 1 no 0.000 0 0
1 71 GLN QB 13 no 100.0 100.0 1.386 1.386 0.001 20 2 no 0.091 0 0
1 71 GLN QG 69 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.063 0 0
1 72 LEU QB 6 no 100.0 100.0 1.106 1.107 0.000 24 5 no 0.078 0 0
1 72 LEU QD 2 no 100.0 100.0 9.852 9.852 0.000 36 15 no 0.034 0 0
1 73 GLU QB 44 no 100.0 100.0 5.064 5.064 0.000 12 3 no 0.022 0 0
1 73 GLU QG 49 no 100.0 99.6 0.823 0.827 0.004 10 2 no 0.155 0 0
1 74 GLN QB 22 no 100.0 99.8 2.408 2.413 0.005 18 8 no 0.149 0 0
1 74 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QG 39 no 100.0 99.9 1.682 1.683 0.001 13 4 no 0.079 0 0
1 75 TYR QB 3 no 100.0 100.0 0.733 0.733 0.000 31 15 no 0.048 0 0
1 75 TYR QD 15 no 100.0 100.0 57.508 57.509 0.002 20 9 no 0.072 0 0
1 75 TYR QE 56 no 100.0 100.0 27.188 27.188 0.001 10 6 no 0.093 0 0
1 76 LEU QB 29 no 100.0 99.9 2.057 2.059 0.002 16 9 no 0.097 0 0
1 76 LEU QD 1 no 100.0 100.0 31.245 31.248 0.003 52 27 no 0.162 0 0
1 77 LYS QB 48 no 100.0 100.0 1.725 1.725 0.000 11 4 no 0.000 0 0
1 77 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 LYS QG 34 no 95.0 100.0 0.580 0.580 0.000 14 4 no 0.055 0 0
1 79 HIS QB 36 no 100.0 99.8 0.430 0.431 0.001 14 9 no 0.083 0 0
1 80 PRO QB 115 no 85.0 100.0 0.020 0.020 0.000 1 0 no 0.000 0 0
1 80 PRO QD 68 no 100.0 100.0 0.062 0.062 0.000 6 2 no 0.000 0 0
1 80 PRO QG 86 no 100.0 100.0 1.273 1.273 0.000 4 1 no 0.014 0 0
1 82 ASN QB 25 no 100.0 100.0 0.848 0.848 0.000 17 11 no 0.040 0 0
1 83 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 PRO QD 28 no 90.0 95.0 0.077 0.081 0.004 16 6 no 0.182 0 0
1 83 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 85 ILE QG 32 no 100.0 100.0 0.800 0.800 0.000 15 6 no 0.000 0 0
1 87 GLU QB 47 no 100.0 100.0 0.842 0.842 0.000 11 4 no 0.000 0 0
1 87 GLU QG 20 no 100.0 99.6 2.410 2.418 0.009 18 4 no 0.170 0 0
1 88 PHE QB 9 no 100.0 100.0 1.076 1.076 0.000 22 5 no 0.017 0 0
1 88 PHE QD 12 no 100.0 100.0 50.995 51.009 0.014 21 11 no 0.197 0 0
1 88 PHE QE 8 no 100.0 100.0 36.378 36.379 0.002 23 15 no 0.091 0 0
1 89 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 TRP QB 18 no 100.0 100.0 1.068 1.068 0.000 19 5 no 0.019 0 0
stop_
save_
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