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 |
|
|
484107 |
2fwu   |
7008 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fwu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_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 0.202
_Stereo_assign_list.Total_e_high_states 383.941
_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 GLY QA 57 no 100.0 99.9 5.184 5.190 0.006 8 1 no 0.126 0 0
1 5 PHE QB 38 no 100.0 99.6 0.246 0.247 0.001 11 6 no 0.079 0 0
1 7 PHE QB 34 no 100.0 100.0 0.254 0.254 0.000 12 6 no 0.000 0 0
1 9 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 16 no 100.0 99.9 10.323 10.334 0.011 18 4 no 0.145 0 0
1 13 HIS QB 67 no 100.0 100.0 2.015 2.015 0.000 7 3 no 0.016 0 0
1 14 VAL QG 8 no 100.0 100.0 6.684 6.687 0.002 23 5 no 0.079 0 0
1 15 SER QB 24 no 100.0 99.3 0.823 0.829 0.006 14 0 no 0.129 0 0
1 16 GLU QG 80 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.158 0 0
1 17 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 35 no 100.0 99.9 1.122 1.123 0.001 11 0 no 0.060 0 0
1 22 GLU QB 55 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.074 0 0
1 22 GLU QG 54 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.106 0 0
1 23 VAL QG 15 no 100.0 100.0 13.532 13.534 0.002 19 5 no 0.074 0 0
1 24 LYS QB 103 no 100.0 99.8 0.560 0.561 0.001 4 1 no 0.076 0 0
1 24 LYS QG 41 no 100.0 99.9 2.940 2.943 0.003 10 1 no 0.077 0 0
1 25 VAL QG 9 no 100.0 100.0 18.949 18.952 0.003 23 6 no 0.078 0 0
1 26 LEU QB 61 no 100.0 100.0 1.265 1.266 0.000 8 2 no 0.044 0 0
1 26 LEU QD 17 no 100.0 100.0 10.084 10.085 0.002 17 3 no 0.068 0 0
1 27 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 27 ARG QD 101 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 29 SER QB 56 no 95.0 99.7 0.839 0.842 0.003 8 1 no 0.138 0 0
1 30 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 32 ARG QD 77 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.214 0 0
1 32 ARG QG 126 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.132 0 0
1 33 GLY QA 31 no 100.0 99.9 1.043 1.044 0.001 13 6 no 0.067 0 0
1 34 ASN QB 30 no 100.0 100.0 2.597 2.598 0.001 13 6 no 0.064 0 0
1 34 ASN QD 13 no 100.0 99.9 1.858 1.859 0.001 20 5 no 0.063 0 0
1 35 VAL QG 4 no 100.0 99.9 17.350 17.361 0.011 36 17 no 0.093 0 0
1 37 VAL QG 5 no 100.0 100.0 17.126 17.127 0.001 32 15 no 0.063 0 0
1 38 PRO QB 78 no 100.0 100.0 2.901 2.901 0.000 6 1 no 0.030 0 0
1 38 PRO QD 22 no 100.0 100.0 0.232 0.232 0.000 15 5 no 0.006 0 0
1 40 LYS QD 100 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.167 0 0
1 43 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 43 GLU QG 53 no 100.0 99.9 0.827 0.827 0.001 8 0 no 0.057 0 0
1 44 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 47 ARG QG 52 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.142 0 0
1 50 GLY QA 44 no 100.0 100.0 2.695 2.696 0.000 10 5 no 0.040 0 0
1 51 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 52 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 PHE QB 86 no 75.0 98.9 0.083 0.084 0.001 5 1 no 0.094 0 0
1 54 GLU QB 20 no 100.0 99.8 1.400 1.403 0.003 16 4 no 0.077 0 0
1 54 GLU QG 21 no 100.0 99.9 2.558 2.560 0.002 15 2 no 0.092 0 0
1 55 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 CYS QB 39 no 100.0 100.0 2.592 2.592 0.000 10 0 no 0.043 0 0
1 58 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 60 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 LEU QD 3 no 100.0 99.9 4.879 4.883 0.003 41 7 no 0.100 0 0
1 61 GLU QB 40 no 100.0 100.0 0.783 0.783 0.000 10 1 no 0.000 0 0
1 61 GLU QG 37 no 100.0 100.0 2.122 2.122 0.000 11 5 no 0.028 0 0
1 63 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.068 0 0
1 63 GLN QE 83 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.068 0 0
1 63 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 64 ASN QB 60 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.057 0 0
1 65 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 95 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 67 ILE QG 62 no 100.0 99.9 1.231 1.232 0.002 7 1 no 0.072 0 0
1 68 VAL QG 14 no 100.0 99.9 16.813 16.823 0.010 19 2 no 0.133 0 0
1 69 LYS QB 82 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.045 0 0
1 69 LYS QD 74 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.158 0 0
1 69 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 VAL QG 10 no 100.0 100.0 17.442 17.443 0.002 21 4 no 0.075 0 0
1 74 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 75 VAL QG 59 no 100.0 100.0 3.839 3.839 0.000 8 2 no 0.047 0 0
1 76 ILE QG 27 no 100.0 99.7 0.358 0.359 0.001 13 4 no 0.059 0 0
1 78 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QB 71 no 100.0 100.0 1.377 1.377 0.000 6 0 no 0.035 0 0
1 80 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 81 TYR QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 83 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 87 PHE QB 46 no 100.0 100.0 1.291 1.291 0.000 9 0 no 0.006 0 0
1 87 PHE QD 36 no 100.0 99.9 25.106 25.119 0.013 11 2 no 0.149 0 0
1 87 PHE QE 48 no 100.0 100.0 19.222 19.227 0.005 9 7 no 0.123 0 0
1 89 LEU QB 6 no 100.0 100.0 3.032 3.032 0.000 27 10 no 0.023 0 0
1 89 LEU QD 7 no 100.0 100.0 8.975 8.977 0.002 26 6 no 0.069 0 0
1 90 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 91 ILE QG 51 no 55.0 99.8 0.187 0.187 0.000 8 0 no 0.051 0 0
1 92 GLY QA 64 no 100.0 100.0 1.942 1.942 0.000 7 2 no 0.030 0 0
1 94 PRO QB 32 no 100.0 100.0 2.629 2.629 0.000 13 9 no 0.005 0 0
1 94 PRO QD 28 no 100.0 99.7 0.520 0.522 0.001 13 5 no 0.111 0 0
1 94 PRO QG 18 no 100.0 99.5 0.620 0.624 0.003 17 9 no 0.106 0 0
1 95 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 96 LEU QB 29 no 100.0 100.0 3.411 3.412 0.001 13 6 no 0.065 0 0
1 96 LEU QD 12 no 100.0 100.0 19.908 19.914 0.005 21 12 no 0.101 0 0
1 97 VAL QG 66 no 100.0 100.0 2.213 2.214 0.001 7 3 no 0.058 0 0
1 98 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 108 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 112 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 113 ASP QB 115 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 116 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.044 0 0
1 117 PRO QB 102 no 100.0 99.9 1.503 1.504 0.001 4 1 no 0.062 0 0
1 117 PRO QD 63 no 100.0 100.0 0.626 0.626 0.000 7 2 no 0.044 0 0
1 118 LEU QB 65 no 100.0 100.0 2.838 2.839 0.001 7 3 no 0.048 0 0
1 118 LEU QD 11 no 100.0 99.7 3.283 3.293 0.010 21 6 no 0.239 0 0
1 120 SER QB 114 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 127 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 128 ILE QG 50 no 100.0 99.5 1.385 1.391 0.007 8 0 no 0.200 0 0
1 131 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 133 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 134 PRO QB 45 no 100.0 99.8 3.534 3.541 0.007 10 7 no 0.124 0 0
1 134 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 134 PRO QG 19 no 100.0 99.9 2.545 2.546 0.001 17 12 no 0.074 0 0
1 135 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 136 LEU QD 25 no 100.0 99.8 3.131 3.138 0.007 14 7 no 0.149 0 0
1 137 GLY QA 23 no 100.0 99.6 0.885 0.888 0.003 15 6 no 0.106 0 0
1 138 GLU QB 26 no 100.0 99.6 0.333 0.334 0.001 13 4 no 0.078 0 0
1 138 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 HIS QB 84 no 100.0 100.0 0.400 0.400 0.000 5 0 no 0.000 0 0
1 141 LYS QB 49 no 100.0 100.0 3.256 3.257 0.001 8 0 no 0.053 0 0
1 141 LYS QE 79 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.109 0 0
1 142 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 142 LEU QD 1 no 100.0 100.0 51.483 51.489 0.006 46 15 no 0.074 0 0
1 143 GLU QB 33 no 100.0 100.0 3.991 3.991 0.000 12 5 no 0.000 0 0
1 144 VAL QG 2 no 100.0 100.0 38.242 38.242 0.000 43 13 no 0.037 0 0
1 145 ILE QG 47 no 100.0 99.1 0.312 0.315 0.003 9 1 no 0.072 0 0
1 146 ILE QG 42 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.064 0 0
1 147 GLU QG 58 no 0.0 0.0 0.000 0.002 0.002 8 2 no 0.082 0 0
1 149 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 150 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 151 GLU QB 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
1 151 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 PHE QB 87 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.170 0 0
1 156 VAL QG 108 no 45.0 89.7 0.005 0.006 0.001 3 0 no 0.077 0 0
stop_
save_
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