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 |
|
|
473043 |
2x8n   |
16790 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2x8n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.3
_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 1.360
_Stereo_assign_list.Total_e_high_states 559.261
_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 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 48 no 100.0 99.0 1.149 1.160 0.011 12 0 no 0.270 0 0
1 11 GLU QG 113 no 95.0 93.7 0.336 0.359 0.023 4 0 no 0.271 0 0
1 17 MET QG 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 19 MET QB 65 no 100.0 100.0 1.521 1.521 0.000 10 2 no 0.000 0 0
1 19 MET QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QB 38 no 100.0 100.0 1.641 1.641 0.000 14 6 no 0.000 0 0
1 20 LEU QD 12 no 100.0 100.0 10.207 10.210 0.003 28 11 no 0.116 0 0
1 21 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 GLN QE 72 no 100.0 100.0 1.155 1.155 0.000 9 2 no 0.015 0 0
1 21 GLN QG 16 no 100.0 100.0 2.561 2.561 0.000 20 3 no 0.029 0 0
1 22 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 24 TYR QB 97 no 100.0 99.9 0.515 0.515 0.000 6 1 no 0.076 0 0
1 24 TYR QD 58 no 100.0 100.0 18.651 18.652 0.000 11 3 no 0.006 0 0
1 24 TYR QE 88 no 100.0 100.0 11.555 11.555 0.000 8 4 no 0.051 0 0
1 25 SER QB 40 no 100.0 0.0 0.000 0.004 0.004 14 10 no 0.188 0 0
1 27 LEU QB 31 no 100.0 100.0 1.428 1.428 0.000 15 5 no 0.000 0 0
1 27 LEU QD 7 no 100.0 99.3 20.133 20.278 0.145 42 16 no 0.127 0 0
1 28 ARG QB 27 no 100.0 100.0 5.228 5.230 0.002 15 3 no 0.107 0 0
1 28 ARG QD 35 no 100.0 99.9 0.675 0.676 0.001 14 3 no 0.091 0 0
1 28 ARG QG 26 no 100.0 100.0 1.113 1.113 0.000 15 3 no 0.000 0 0
1 29 SER QB 42 no 100.0 99.9 0.569 0.570 0.000 13 3 no 0.060 0 0
1 31 GLN QB 78 no 100.0 99.9 3.517 3.519 0.003 8 0 no 0.099 0 0
1 31 GLN QG 64 no 15.0 10.5 0.003 0.031 0.027 10 0 no 0.223 0 0
1 32 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 TYR QD 30 no 100.0 100.0 32.296 32.296 0.001 15 5 no 0.082 0 0
1 32 TYR QE 14 no 100.0 100.0 45.582 45.582 0.001 24 13 no 0.084 0 0
1 33 ARG QB 43 no 100.0 100.0 1.913 1.914 0.000 13 4 no 0.071 0 0
1 33 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 ARG QG 89 no 90.0 99.9 0.090 0.090 0.000 7 0 no 0.036 0 0
1 34 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLU QB 36 no 100.0 100.0 0.556 0.556 0.000 14 4 no 0.000 0 0
1 36 GLU QG 50 no 100.0 99.6 2.706 2.718 0.011 12 2 no 0.214 0 0
1 37 GLY QA 116 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.084 0 0
1 41 PHE QB 19 no 100.0 99.8 1.072 1.074 0.002 19 12 no 0.158 0 0
1 41 PHE QD 22 no 100.0 100.0 33.939 33.943 0.004 18 11 no 0.139 0 0
1 41 PHE QE 25 no 100.0 100.0 32.687 32.693 0.006 17 10 no 0.164 0 0
1 43 LEU QB 10 no 100.0 99.7 3.879 3.889 0.010 32 12 no 0.169 0 0
1 43 LEU QD 5 no 100.0 100.0 12.181 12.185 0.004 47 16 no 0.112 0 0
1 45 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASN QD 18 no 100.0 0.0 0.000 0.009 0.009 20 16 no 0.188 0 0
1 46 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ARG QD 53 no 100.0 0.0 0.000 0.006 0.006 12 6 no 0.189 0 0
1 47 ARG QG 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 GLU QB 109 no 100.0 100.0 0.015 0.015 0.000 4 0 no 0.000 0 0
1 48 GLU QG 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 49 LEU QB 15 no 100.0 99.7 1.018 1.021 0.003 22 15 no 0.158 0 0
1 49 LEU QD 4 no 100.0 99.3 8.114 8.168 0.054 48 27 no 0.242 0 0
1 50 LYS QB 41 no 100.0 90.3 0.271 0.301 0.029 13 3 no 0.242 0 0
1 50 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 50 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 51 PHE QB 39 no 100.0 99.6 0.706 0.709 0.003 14 9 no 0.091 0 0
1 51 PHE QD 46 no 100.0 100.0 16.476 16.476 0.000 13 7 no 0.000 0 0
1 51 PHE QE 74 no 100.0 100.0 21.188 21.190 0.002 9 8 no 0.155 0 0
1 52 ARG QB 23 no 100.0 100.0 0.636 0.636 0.000 17 6 no 0.000 0 0
1 52 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 53 PRO QG 52 no 45.0 99.9 0.290 0.291 0.000 12 6 no 0.060 0 0
1 54 ASP QB 87 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.085 0 0
1 55 ASP QB 67 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.186 0 0
1 56 LEU QB 29 no 100.0 100.0 0.488 0.488 0.000 15 4 no 0.000 0 0
1 56 LEU QD 3 no 100.0 100.0 38.676 38.690 0.014 53 23 no 0.237 0 0
1 57 GLN QB 47 no 65.0 99.9 0.122 0.122 0.000 12 0 no 0.053 0 0
1 60 TYR QB 55 no 100.0 99.8 1.627 1.631 0.004 11 0 no 0.182 0 0
1 60 TYR QD 56 no 100.0 100.0 34.441 34.442 0.001 11 2 no 0.077 0 0
1 60 TYR QE 90 no 100.0 100.0 32.279 32.286 0.007 7 2 no 0.147 0 0
1 61 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QB 91 no 100.0 100.0 0.423 0.423 0.000 7 3 no 0.000 0 0
1 64 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 64 PRO QG 71 no 100.0 97.1 0.102 0.105 0.003 9 2 no 0.118 0 0
1 65 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 GLN QB 17 no 100.0 100.0 1.505 1.506 0.000 20 5 no 0.045 0 0
1 66 GLN QE 73 no 100.0 100.0 0.734 0.735 0.000 9 3 no 0.056 0 0
1 66 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 67 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 67 LEU QD 2 no 100.0 100.0 14.889 14.897 0.007 53 19 no 0.149 0 0
1 68 ARG QB 76 no 100.0 100.0 0.087 0.087 0.000 8 0 no 0.000 0 0
1 68 ARG QG 62 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.213 0 0
1 71 GLU QG 81 no 85.0 100.0 1.495 1.495 0.000 8 2 no 0.038 0 0
1 73 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 PRO QB 130 no 100.0 99.4 2.270 2.284 0.014 2 2 no 0.178 0 0
1 74 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLY QA 101 yes 100.0 99.9 0.644 0.645 0.000 5 0 no 0.058 0 0
1 77 LEU QD 8 no 100.0 100.0 11.198 11.202 0.005 38 9 no 0.134 0 0
1 78 GLY QA 37 yes 100.0 100.0 3.322 3.324 0.001 14 5 no 0.074 0 0
1 80 TYR QB 45 no 100.0 99.0 1.376 1.390 0.014 13 6 no 0.178 0 0
1 80 TYR QD 21 no 100.0 100.0 37.243 37.243 0.000 18 5 no 0.028 0 0
1 80 TYR QE 85 no 100.0 100.0 25.365 25.370 0.005 8 3 no 0.245 0 0
1 81 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 81 PHE QD 13 no 100.0 14.7 0.055 0.376 0.321 26 6 no 0.584 0 1
1 81 PHE QE 20 yes 100.0 42.0 0.225 0.535 0.310 18 4 no 0.483 0 0
1 84 LEU QD 1 no 100.0 98.9 9.998 10.108 0.110 54 19 no 0.584 0 1
1 85 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 86 GLU QB 33 no 100.0 98.4 0.610 0.620 0.010 14 1 no 0.210 0 0
1 86 GLU QG 61 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.198 0 0
1 87 ASP QB 66 no 65.0 98.2 0.184 0.188 0.003 10 4 no 0.245 0 0
1 89 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.047 0 0
1 90 LEU QD 9 no 100.0 100.0 23.316 23.318 0.002 38 14 no 0.093 0 0
1 92 GLY QA 70 no 100.0 100.0 0.040 0.040 0.000 9 1 no 0.545 0 1
1 93 LEU QB 24 no 100.0 100.0 2.424 2.424 0.000 17 9 no 0.035 0 0
1 93 LEU QD 6 no 100.0 100.0 10.230 10.230 0.001 43 25 no 0.085 0 0
1 94 LEU QB 44 no 85.0 62.6 0.007 0.011 0.004 13 6 no 0.131 0 0
1 94 LEU QD 28 no 100.0 98.7 0.443 0.448 0.006 15 4 no 0.095 0 0
1 95 GLU QB 69 no 100.0 97.0 1.302 1.341 0.040 9 1 no 0.545 0 1
1 95 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 98 ARG QB 80 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.105 0 0
1 98 ARG QD 129 no 0.0 0.0 0.000 0.004 0.004 2 2 no 0.154 0 0
1 98 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 102 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QG 104 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 103 TRP QB 92 no 95.0 100.0 0.656 0.656 0.000 6 0 no 0.000 0 0
1 104 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 MET QG 54 no 100.0 99.3 0.153 0.154 0.001 11 0 no 0.150 0 0
1 106 GLU QG 60 no 0.0 0.0 0.000 0.050 0.050 10 0 no 0.301 0 0
1 107 HIS QB 102 no 70.0 100.0 0.099 0.099 0.000 4 0 no 0.000 0 0
1 108 PRO QB 119 no 90.0 95.2 0.329 0.345 0.017 3 0 no 0.223 0 0
1 108 PRO QD 59 no 90.0 98.9 0.639 0.646 0.007 10 0 no 0.135 0 0
1 109 LEU QB 57 no 10.0 99.0 0.047 0.048 0.000 11 3 no 0.078 0 0
1 109 LEU QD 11 no 100.0 99.4 1.289 1.297 0.008 28 9 no 0.186 0 0
stop_
save_
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