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 |
|
|
371289 |
1cfe   |
4301 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cfe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_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 0.239
_Stereo_assign_list.Total_e_high_states 52.238
_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 1 GLN QB 23 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.114 0 0
1 1 GLN QG 134 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 2 ASN QB 133 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.084 0 0
1 3 SER QB 52 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.091 0 0
1 4 PRO QB 132 no 100.0 100.0 0.543 0.543 0.000 2 0 no 0.047 0 0
1 4 PRO QD 39 no 100.0 99.5 1.388 1.394 0.007 10 4 no 0.091 0 0
1 5 GLN QB 67 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.092 0 0
1 5 GLN QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 37 no 100.0 100.0 1.447 1.448 0.001 10 3 no 0.076 0 0
1 7 TYR QB 24 no 90.0 99.6 0.127 0.127 0.001 11 0 no 0.074 0 0
1 8 LEU QB 36 no 100.0 99.3 0.957 0.964 0.007 10 3 no 0.090 0 0
1 8 LEU QD 9 no 100.0 100.0 0.684 0.684 0.000 24 8 no 0.000 0 0
1 10 VAL QG 3 no 100.0 100.0 0.868 0.868 0.000 30 8 no 0.000 0 0
1 12 ASN QB 83 no 100.0 98.3 0.009 0.009 0.000 5 0 no 0.056 0 0
1 12 ASN QD 30 no 95.0 99.3 0.498 0.502 0.004 11 7 no 0.074 0 0
1 13 ASP QB 17 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.080 0 0
1 15 ARG QB 69 no 100.0 100.0 0.320 0.320 0.000 6 1 no 0.000 0 0
1 15 ARG QD 51 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.096 0 0
1 15 ARG QG 43 no 100.0 100.0 0.109 0.109 0.000 9 3 no 0.000 0 0
1 17 GLN QB 34 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.083 0 0
1 17 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 17 GLN QG 66 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 18 VAL QG 11 no 100.0 100.0 1.739 1.739 0.000 18 4 no 0.000 0 0
1 19 GLY QA 140 no 50.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 20 VAL QG 2 no 100.0 100.0 0.786 0.786 0.000 32 12 no 0.000 0 0
1 21 GLY QA 106 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.062 0 0
1 22 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 PRO QD 105 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.062 0 0
1 23 MET QB 84 no 95.0 99.0 0.059 0.059 0.001 5 3 no 0.067 0 0
1 23 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 SER QB 82 no 90.0 68.0 0.013 0.019 0.006 5 0 no 0.087 0 0
1 26 ASP QB 28 no 80.0 96.5 0.051 0.053 0.002 11 5 no 0.099 0 0
1 28 ASN QB 65 no 100.0 99.4 0.674 0.678 0.004 6 0 no 0.069 0 0
1 29 LEU QB 29 no 100.0 99.8 2.330 2.335 0.005 11 7 no 0.083 0 0
1 29 LEU QD 7 no 100.0 100.0 1.514 1.514 0.000 26 10 no 0.000 0 0
1 31 SER QB 64 no 100.0 99.2 1.603 1.615 0.012 6 0 no 0.108 0 0
1 32 ARG QB 16 no 100.0 96.9 0.233 0.241 0.008 14 4 no 0.099 0 0
1 32 ARG QD 50 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.093 0 0
1 32 ARG QG 101 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.099 0 0
1 34 GLN QB 47 no 95.0 99.3 0.409 0.412 0.003 8 2 no 0.100 0 0
1 34 GLN QE 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QG 137 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.100 0 0
1 35 ASN QB 57 no 100.0 99.2 0.710 0.716 0.005 7 0 no 0.087 0 0
1 36 TYR QB 56 no 100.0 100.0 0.234 0.234 0.000 7 0 no 0.046 0 0
1 38 ASN QB 31 no 100.0 98.6 0.706 0.716 0.010 10 0 no 0.083 0 0
1 38 ASN QD 129 no 80.0 98.9 0.160 0.162 0.002 2 0 no 0.079 0 0
1 40 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 40 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 104 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.067 0 0
1 44 CYS QB 110 no 15.0 90.1 0.015 0.017 0.002 3 3 no 0.081 0 0
1 46 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 46 LEU QD 6 no 90.0 100.0 0.588 0.588 0.000 26 8 no 0.000 0 0
1 47 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 HIS QB 125 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.045 0 0
1 49 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 49 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0
1 53 GLU QB 77 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.095 0 0
1 53 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 54 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 55 LEU QD 10 no 100.0 100.0 2.610 2.610 0.000 21 2 no 0.000 0 0
1 57 LYS QB 42 no 60.0 99.7 0.105 0.105 0.000 9 2 no 0.057 0 0
1 57 LYS QD 123 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 57 LYS QE 100 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.067 0 0
1 57 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLY QA 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 59 GLY QA 95 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0
1 61 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 62 PHE QB 58 no 100.0 99.6 0.277 0.278 0.001 7 2 no 0.075 0 0
1 64 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 65 ARG QB 13 no 100.0 99.6 0.661 0.663 0.003 16 7 no 0.078 0 0
1 65 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 1 no 100.0 100.0 0.418 0.418 0.000 33 8 no 0.000 0 0
1 69 GLN QB 22 no 100.0 98.1 0.644 0.657 0.013 12 4 no 0.089 0 0
1 69 GLN QG 20 no 0.0 0.0 0.000 0.005 0.005 14 8 no 0.084 0 0
1 70 LEU QB 41 no 100.0 99.5 0.813 0.817 0.004 9 0 no 0.072 0 0
1 70 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 TRP QB 27 no 100.0 100.0 1.346 1.346 0.000 11 4 no 0.000 0 0
1 72 VAL QG 8 no 100.0 100.0 2.945 2.945 0.000 25 3 no 0.000 0 0
1 74 GLU QB 81 no 80.0 99.7 0.727 0.729 0.002 5 0 no 0.082 0 0
1 74 GLU QG 92 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 75 ARG QB 38 no 90.0 99.7 0.506 0.507 0.002 10 4 no 0.083 0 0
1 75 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 76 PRO QD 75 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.070 0 0
1 77 SER QB 25 no 100.0 99.1 0.995 1.005 0.009 11 2 no 0.084 0 0
1 78 TYR QB 109 no 85.0 98.8 0.220 0.223 0.003 3 0 no 0.091 0 0
1 79 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0
1 80 TYR QB 62 no 55.0 99.1 0.143 0.144 0.001 6 0 no 0.092 0 0
1 83 ASN QB 139 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 85 CYS QB 108 no 85.0 96.7 0.094 0.098 0.003 3 0 no 0.086 0 0
1 86 VAL QG 19 no 85.0 100.0 0.108 0.108 0.000 14 6 no 0.000 0 0
1 89 LYS QB 80 no 100.0 98.6 0.235 0.239 0.003 5 0 no 0.081 0 0
1 89 LYS QD 119 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.101 0 0
1 89 LYS QG 91 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.098 0 0
1 90 LYS QG 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 91 CYS QB 118 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
1 92 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 93 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 94 TYR QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QB 73 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.084 0 0
1 96 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.060 0 0
1 96 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 VAL QG 5 no 100.0 100.0 1.375 1.375 0.000 27 5 no 0.000 0 0
1 98 VAL QG 4 no 100.0 100.0 5.139 5.139 0.000 28 6 no 0.000 0 0
1 99 TRP QB 18 no 100.0 99.9 1.485 1.486 0.001 14 6 no 0.081 0 0
1 100 ARG QB 26 no 100.0 99.7 1.008 1.011 0.003 11 4 no 0.077 0 0
1 100 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 102 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.063 0 0
1 103 VAL QG 12 no 75.0 100.0 0.319 0.319 0.000 16 2 no 0.000 0 0
1 104 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 105 LEU QB 68 no 100.0 100.0 0.455 0.455 0.000 6 1 no 0.000 0 0
1 105 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 106 GLY QA 21 no 100.0 99.9 1.857 1.858 0.001 13 3 no 0.065 0 0
1 107 CYS QB 55 no 100.0 99.1 0.499 0.504 0.005 7 0 no 0.086 0 0
1 108 GLY QA 61 no 90.0 99.0 0.223 0.226 0.002 6 0 no 0.107 0 0
1 109 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ARG QG 87 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.105 0 0
1 111 ARG QB 60 no 100.0 92.1 0.045 0.049 0.004 6 0 no 0.077 0 0
1 111 ARG QG 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 112 CYS QB 35 no 100.0 99.7 1.310 1.314 0.004 10 3 no 0.081 0 0
1 113 ASN QD 102 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.067 0 0
1 114 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 TRP QB 79 no 100.0 99.2 0.469 0.473 0.004 5 0 no 0.092 0 0
1 117 TRP QB 46 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.072 0 0
1 119 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 122 ASN QB 44 no 100.0 99.5 0.371 0.373 0.002 9 5 no 0.078 0 0
1 122 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 123 TYR QB 85 no 100.0 100.0 0.335 0.336 0.000 4 0 no 0.047 0 0
1 125 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 126 VAL QG 15 no 100.0 100.0 2.723 2.723 0.000 14 4 no 0.000 0 0
1 127 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASN QD 72 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.078 0 0
1 129 TRP QB 54 no 100.0 99.9 2.756 2.759 0.003 7 0 no 0.079 0 0
1 130 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 134 PRO QB 33 no 15.0 9.0 0.000 0.004 0.004 10 2 no 0.076 0 0
1 134 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 135 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
stop_
save_
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