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 |
|
|
370973 |
1c3t   |
4663 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1c3t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 19.7
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 9.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.631
_Stereo_assign_list.Total_e_high_states 92.084
_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 MET QB 86 no 90.0 89.9 0.058 0.065 0.007 18 13 no 0.126 0 0
1 1 MET QG 21 no 80.0 50.3 0.133 0.265 0.132 48 34 yes 1.009 1 3
1 2 GLN QB 54 no 55.0 38.6 0.019 0.050 0.031 29 11 no 0.311 0 0
1 2 GLN QE 100 no 80.0 100.0 0.663 0.663 0.000 9 6 no 0.000 0 0
1 2 GLN QG 48 no 55.0 71.6 0.083 0.116 0.033 31 19 no 0.311 0 0
1 3 LEU QB 47 no 100.0 100.0 0.011 0.011 0.000 31 16 no 0.283 0 0
1 3 LEU QD 5 no 100.0 94.3 8.327 8.833 0.506 71 55 no 0.640 0 1
1 4 PHE QB 44 yes 100.0 96.6 1.150 1.190 0.041 32 6 no 0.006 0 0
1 5 VAL QG 35 no 100.0 100.0 4.134 4.134 0.000 36 12 no 0.001 0 0
1 6 LYS QB 26 no 20.0 99.8 0.006 0.006 0.000 43 20 no 0.015 0 0
1 6 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LYS QG 49 no 50.0 41.3 0.049 0.120 0.070 31 23 no 0.137 0 0
1 8 LEU QB 71 no 30.0 64.4 0.001 0.001 0.000 23 7 no 0.089 0 0
1 8 LEU QD 65 no 80.0 16.2 0.033 0.205 0.171 26 14 yes 1.603 1 2
1 10 GLY QA 75 yes 100.0 99.9 1.255 1.256 0.001 21 7 no 0.137 0 0
1 11 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 23 14 no 0.000 0 0
1 11 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 LYS QE 112 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.085 0 0
1 11 LYS QG 52 no 55.0 25.6 0.024 0.095 0.071 30 20 no 0.137 0 0
1 13 LEU QB 62 no 80.0 74.4 0.036 0.048 0.012 27 14 no 0.638 0 2
1 13 LEU QD 76 no 70.0 85.9 0.405 0.472 0.067 21 13 yes 1.371 2 8
1 15 VAL QG 8 no 100.0 98.6 4.894 4.963 0.069 64 38 no 0.640 0 3
1 16 GLU QB 95 no 70.0 64.4 0.060 0.093 0.033 14 5 no 0.479 0 0
1 16 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 17 LEU QB 39 yes 100.0 98.2 0.813 0.828 0.015 35 24 no 0.306 0 0
1 17 LEU QD 4 no 50.0 17.5 0.098 0.560 0.462 73 48 yes 1.055 2 24
1 18 GLU QB 32 yes 100.0 96.5 0.340 0.352 0.012 38 28 no 0.149 0 0
1 18 GLU QG 58 no 75.0 34.7 0.011 0.033 0.022 29 19 no 0.306 0 0
1 19 PRO QB 14 yes 100.0 99.6 0.324 0.325 0.001 51 37 no 0.306 0 0
1 19 PRO QD 18 no 100.0 90.9 2.040 2.243 0.204 49 38 no 0.837 0 2
1 19 PRO QG 43 no 65.0 49.8 0.028 0.055 0.028 33 24 no 0.296 0 0
1 20 SER QB 67 yes 100.0 99.9 0.187 0.187 0.000 25 12 no 0.053 0 0
1 21 ASP QB 17 yes 100.0 93.2 3.614 3.879 0.265 49 38 no 0.014 0 0
1 23 VAL QG 2 no 100.0 99.8 16.089 16.119 0.030 79 36 no 0.552 0 2
1 24 GLU QG 81 no 30.0 75.4 0.024 0.032 0.008 19 7 no 0.254 0 0
1 25 ASN QB 34 no 100.0 97.9 0.093 0.095 0.002 37 22 no 0.505 0 1
1 25 ASN QD 80 no 5.0 98.6 0.000 0.000 0.000 20 13 no 0.008 0 0
1 26 LEU QB 15 yes 80.0 58.1 0.156 0.269 0.113 50 35 no 0.306 0 0
1 26 LEU QD 9 no 100.0 99.9 8.370 8.379 0.008 57 42 no 0.037 0 0
1 27 LYS QB 20 yes 95.0 90.1 0.313 0.347 0.034 48 34 no 0.623 0 1
1 27 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 27 LYS QE 28 no 85.0 74.0 0.316 0.427 0.111 41 28 no 0.552 0 2
1 27 LYS QG 103 no 10.0 20.4 0.000 0.001 0.001 7 7 no 0.149 0 0
1 29 LYS QB 57 no 100.0 98.0 0.083 0.085 0.002 29 18 no 0.505 0 1
1 29 LYS QD 63 no 100.0 100.0 0.022 0.022 0.000 27 20 no 0.640 0 1
1 29 LYS QE 53 no 35.0 19.6 0.047 0.239 0.192 30 25 yes 1.077 1 2
1 29 LYS QG 51 no 20.0 100.0 0.032 0.032 0.000 30 19 no 0.012 0 0
1 30 ILE QG 56 no 100.0 99.2 0.001 0.001 0.000 29 14 no 0.151 0 0
1 31 GLN QB 24 yes 100.0 89.6 0.323 0.361 0.038 47 33 no 0.452 0 0
1 31 GLN QE 59 no 25.0 99.7 0.002 0.002 0.000 29 24 no 0.010 0 0
1 31 GLN QG 38 no 95.0 92.0 0.364 0.396 0.031 36 23 no 0.452 0 0
1 32 ASP QB 74 no 75.0 21.6 0.096 0.443 0.347 22 9 yes 1.157 1 8
1 33 LYS QB 82 yes 100.0 100.0 0.106 0.106 0.000 18 5 no 0.000 0 0
1 33 LYS QD 98 no 95.0 99.9 0.004 0.004 0.000 12 8 no 0.279 0 0
1 33 LYS QE 77 no 5.0 99.6 0.002 0.002 0.000 21 15 no 0.013 0 0
1 33 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 GLU QB 41 no 25.0 31.2 0.020 0.063 0.044 33 13 no 0.623 0 2
1 34 GLU QG 68 no 100.0 0.0 0.000 0.003 0.003 24 10 no 0.230 0 0
1 35 GLY QA 85 no 100.0 93.0 0.055 0.059 0.004 18 11 no 0.452 0 0
1 36 ILE QG 33 yes 90.0 86.2 0.395 0.459 0.063 37 21 no 0.722 0 1
1 37 PRO QB 31 no 85.0 91.7 0.051 0.056 0.005 38 25 no 0.438 0 0
1 37 PRO QD 23 yes 80.0 32.1 0.468 1.458 0.990 47 31 no 0.440 0 0
1 38 PRO QB 61 no 95.0 74.3 0.080 0.108 0.028 28 16 no 0.718 0 2
1 38 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 PRO QG 46 no 30.0 98.4 0.078 0.079 0.001 32 19 no 0.149 0 0
1 39 ASP QB 93 no 20.0 6.8 0.006 0.088 0.082 15 9 no 0.718 0 1
1 40 GLN QB 45 yes 100.0 82.1 1.184 1.443 0.259 32 18 no 0.030 0 0
1 40 GLN QE 94 no 25.0 100.0 0.015 0.015 0.000 15 11 no 0.010 0 0
1 40 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 41 GLN QE 11 no 30.0 27.5 0.031 0.114 0.082 53 23 no 0.056 0 0
1 41 GLN QG 22 no 80.0 65.2 0.038 0.059 0.020 47 28 yes 0.633 0 16
1 42 ARG QB 42 no 5.0 100.0 0.004 0.004 0.000 33 16 no 0.000 0 0
1 42 ARG QD 121 no 95.0 1.4 0.002 0.130 0.128 1 1 no 0.000 0 0
1 42 ARG QG 79 no 30.0 65.0 0.056 0.087 0.030 20 7 no 0.715 0 1
1 43 LEU QB 25 yes 100.0 100.0 0.159 0.159 0.000 45 28 no 0.000 0 0
1 43 LEU QD 13 no 100.0 99.7 6.968 6.988 0.021 52 38 no 0.000 0 0
1 44 ILE QG 50 no 20.0 57.2 0.002 0.003 0.001 30 11 no 0.119 0 0
1 45 PHE QB 16 no 65.0 80.1 0.333 0.416 0.083 49 26 no 0.011 0 0
1 47 GLY QA 78 yes 100.0 99.7 0.245 0.246 0.001 20 4 no 0.055 0 0
1 48 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 49 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 GLN QE 101 no 15.0 99.8 0.021 0.021 0.000 7 2 no 0.028 0 0
1 49 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 50 LEU QB 40 yes 100.0 100.0 0.111 0.111 0.000 34 15 no 0.000 0 0
1 50 LEU QD 6 no 100.0 100.0 2.467 2.467 0.000 66 37 no 0.010 0 0
1 51 GLU QB 55 yes 100.0 100.0 0.157 0.157 0.000 29 14 no 0.000 0 0
1 51 GLU QG 90 no 100.0 100.0 0.000 0.000 0.000 16 7 no 0.028 0 0
1 52 ASP QB 66 no 40.0 75.2 0.217 0.288 0.072 26 17 no 0.718 0 2
1 53 GLY QA 89 no 5.0 58.4 0.000 0.001 0.000 16 7 no 0.042 0 0
1 54 ARG QB 119 no 100.0 88.7 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 ARG QG 64 no 15.0 40.3 0.085 0.212 0.127 26 10 no 0.940 0 3
1 56 LEU QB 10 yes 100.0 98.3 0.278 0.283 0.005 54 31 no 0.011 0 0
1 56 LEU QD 1 no 100.0 99.4 8.137 8.187 0.050 90 63 no 0.717 0 1
1 57 SER QB 70 no 55.0 54.5 0.061 0.112 0.051 24 16 no 0.978 0 2
1 58 ASP QB 60 yes 100.0 99.3 0.287 0.289 0.002 28 6 no 0.184 0 0
1 59 TYR QB 19 yes 100.0 98.4 0.318 0.323 0.005 48 25 no 0.004 0 0
1 59 TYR QE 107 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 60 ASN QB 96 no 35.0 4.1 0.002 0.042 0.041 13 7 no 0.000 0 0
1 60 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 61 LEU QB 27 yes 100.0 96.6 3.159 3.270 0.111 42 28 no 0.978 0 2
1 61 LEU QD 3 no 60.0 26.4 0.317 1.202 0.885 77 56 yes 1.628 6 18
1 62 GLN QB 87 no 100.0 100.0 0.075 0.075 0.000 17 8 no 0.702 0 1
1 62 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 63 LYS QB 83 no 90.0 94.4 0.005 0.005 0.000 18 8 no 0.249 0 0
1 63 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 64 GLU QB 73 yes 85.0 64.0 0.242 0.378 0.136 22 4 yes 1.340 1 2
1 64 GLU QG 106 no 100.0 100.0 0.001 0.001 0.000 4 4 no 0.088 0 0
1 65 SER QB 36 yes 100.0 94.0 0.583 0.620 0.037 36 17 no 0.252 0 0
1 67 ILE QG 29 no 100.0 0.0 0.000 0.095 0.095 40 18 no 0.011 0 0
1 68 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 LEU QB 30 no 95.0 63.7 0.000 0.000 0.000 38 25 no 0.076 0 0
1 69 LEU QD 7 no 40.0 7.5 0.125 1.666 1.541 65 48 yes 1.760 11 22
1 70 VAL QG 12 no 80.0 84.9 0.383 0.450 0.068 53 29 no 0.487 0 0
1 71 LEU QB 97 no 20.0 18.0 0.003 0.014 0.011 12 6 no 0.253 0 0
1 71 LEU QD 37 no 50.0 70.5 0.754 1.070 0.316 36 22 yes 1.477 1 2
1 72 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 73 LEU QB 92 no 45.0 67.9 0.073 0.107 0.034 15 2 no 0.540 0 2
1 73 LEU QD 91 no 65.0 85.3 0.162 0.190 0.028 16 10 no 0.523 0 1
1 74 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 76 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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