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 |
|
|
370936 |
1c2n   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1c2n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 9.3
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 8.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.456
_Stereo_assign_list.Total_e_high_states 28.727
_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 22 GLY QA 98 no 90.0 83.3 0.033 0.040 0.007 2 0 no 0.355 0 0
1 23 ASP QB 30 no 60.0 87.2 1.168 1.339 0.171 6 0 yes 1.587 12 12
1 26 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QG 107 yes 75.0 59.8 0.407 0.680 0.273 1 0 yes 1.172 3 5
1 27 GLY QA 7 yes 100.0 100.0 0.173 0.173 0.000 9 0 no 0.012 0 0
1 29 LYS QG 106 no 65.0 47.0 0.002 0.005 0.003 1 0 no 0.228 0 0
1 30 GLU QB 79 no 100.0 86.1 0.093 0.108 0.015 3 0 no 0.729 0 4
1 31 PHE QB 64 no 85.0 97.7 0.012 0.013 0.000 4 0 no 0.073 0 0
1 32 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 LYS QE 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 33 LYS QG 105 no 70.0 74.4 0.028 0.038 0.010 1 0 no 0.633 0 1
1 34 CYS QB 63 no 95.0 99.9 0.073 0.073 0.000 4 0 no 0.359 0 0
1 35 LYS QB 62 no 60.0 99.4 0.361 0.363 0.002 4 0 no 0.197 0 0
1 37 CYS QB 29 no 30.0 86.7 0.147 0.169 0.022 6 0 no 0.262 0 0
1 38 HIS QB 28 yes 100.0 99.8 0.242 0.243 0.000 6 0 no 0.071 0 0
1 39 SER QB 61 no 65.0 64.4 0.339 0.526 0.188 4 0 yes 0.902 0 13
1 40 ILE QG 27 no 65.0 94.2 0.081 0.086 0.005 6 0 no 0.599 0 2
1 43 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 GLY QA 60 no 100.0 100.0 0.082 0.082 0.000 4 0 no 0.326 0 0
1 47 GLU QB 95 no 70.0 56.0 0.163 0.290 0.128 2 0 no 0.701 0 6
1 47 GLU QG 94 no 65.0 83.0 0.067 0.080 0.014 2 0 no 0.378 0 0
1 48 ILE QG 103 no 30.0 54.7 0.001 0.001 0.001 1 0 no 0.104 0 0
1 49 VAL QG 6 no 5.0 100.0 0.011 0.011 0.000 9 0 no 0.000 0 0
1 50 LYS QB 59 no 70.0 6.2 0.006 0.092 0.087 4 0 no 0.643 0 5
1 51 GLY QA 58 no 90.0 97.7 0.030 0.030 0.001 4 0 no 0.310 0 0
1 55 GLY QA 26 no 70.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ASN QB 65 no 65.0 11.0 0.011 0.103 0.092 4 1 no 0.455 0 0
1 57 ASN QD 2 no 60.0 73.9 0.743 1.005 0.262 14 3 yes 1.279 1 3
1 58 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 1 no 55.0 24.5 0.023 0.093 0.070 14 0 no 0.919 0 1
1 59 TYR QB 31 no 95.0 28.3 0.031 0.108 0.078 6 2 no 0.469 0 0
1 60 GLY QA 57 no 100.0 99.9 0.076 0.076 0.000 4 0 no 0.325 0 0
1 61 VAL QG 56 yes 100.0 100.0 0.576 0.576 0.000 4 0 no 0.000 0 0
1 62 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 63 GLY QA 55 no 100.0 98.5 0.033 0.033 0.001 4 0 no 0.237 0 0
1 64 ARG QB 54 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 67 GLY QA 77 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.064 0 0
1 69 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 PRO QB 92 no 50.0 10.9 0.021 0.190 0.170 2 0 no 0.783 0 9
1 70 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 LYS QB 91 no 90.0 65.1 0.003 0.005 0.002 2 0 no 0.161 0 0
1 74 TYR QB 52 yes 100.0 100.0 0.162 0.162 0.000 4 0 no 0.000 0 0
1 74 TYR QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 TYR QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QB 36 no 50.0 43.6 0.091 0.209 0.118 5 0 no 0.779 0 7
1 75 LYS QG 89 no 50.0 31.3 0.002 0.007 0.005 2 0 no 0.291 0 0
1 76 ASP QB 88 no 65.0 60.6 0.538 0.887 0.349 2 0 yes 1.074 4 7
1 77 SER QB 25 no 5.0 2.3 0.000 0.000 0.000 6 0 no 0.016 0 0
1 79 VAL QG 24 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.132 0 0
1 81 LEU QB 51 no 95.0 51.5 0.008 0.016 0.008 4 0 no 0.253 0 0
1 81 LEU QD 3 no 70.0 70.9 0.548 0.773 0.225 12 0 yes 1.244 5 19
1 82 GLY QA 5 yes 100.0 99.9 0.719 0.720 0.001 9 0 no 0.051 0 0
1 84 SER QB 76 no 65.0 32.0 0.178 0.558 0.380 3 0 yes 1.013 10 11
1 85 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 PHE QB 23 no 75.0 90.0 0.010 0.011 0.001 6 0 no 0.105 0 0
1 88 TRP QB 10 no 100.0 100.0 0.364 0.364 0.000 8 0 no 0.014 0 0
1 90 GLU QB 49 no 70.0 46.7 0.026 0.055 0.029 4 0 no 0.413 0 0
1 90 GLU QG 75 no 75.0 51.5 0.059 0.114 0.055 3 0 no 0.600 0 3
1 91 GLU QB 48 no 70.0 57.8 0.195 0.338 0.143 4 0 no 0.630 0 6
1 91 GLU QG 74 no 85.0 80.2 0.092 0.115 0.023 3 0 no 0.522 0 2
1 92 ASP QB 22 no 100.0 49.2 0.005 0.011 0.006 6 0 no 0.123 0 0
1 93 ILE QG 87 no 85.0 97.2 0.066 0.068 0.002 2 0 no 0.151 0 0
1 96 TYR QB 8 yes 85.0 99.3 0.475 0.478 0.003 9 2 no 0.108 0 0
1 96 TYR QD 38 no 100.0 99.9 9.498 9.506 0.008 5 3 no 0.000 0 0
1 96 TYR QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 VAL QG 15 no 95.0 98.9 0.002 0.002 0.000 7 0 no 0.182 0 0
1 98 LYS QG 73 yes 100.0 100.0 0.110 0.110 0.000 3 0 no 0.000 0 0
1 99 ASP QB 35 no 65.0 35.7 0.329 0.923 0.593 5 0 yes 1.561 5 21
1 100 PRO QB 72 no 55.0 98.8 0.495 0.501 0.006 3 0 no 0.220 0 0
1 100 PRO QD 47 no 85.0 100.0 0.147 0.147 0.000 4 0 no 0.016 0 0
1 100 PRO QG 100 yes 75.0 65.9 0.108 0.164 0.056 1 0 no 0.536 0 4
1 101 GLY QA 21 no 100.0 100.0 0.040 0.040 0.000 6 0 no 0.241 0 0
1 103 PHE QB 16 no 55.0 92.4 0.285 0.309 0.023 7 1 yes 1.055 1 10
1 104 LEU QB 46 no 75.0 67.4 0.037 0.055 0.018 4 0 no 0.355 0 0
1 104 LEU QD 14 no 35.0 95.7 0.516 0.540 0.023 7 0 no 0.601 0 1
1 105 LYS QB 45 no 90.0 85.0 0.445 0.523 0.078 4 0 no 0.860 0 2
1 105 LYS QD 85 no 70.0 71.1 0.414 0.582 0.168 2 0 no 0.903 0 6
1 106 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLU QG 83 no 90.0 92.7 0.069 0.074 0.005 2 0 no 0.663 0 3
1 107 LYS QG 82 no 60.0 27.3 0.020 0.072 0.052 2 0 no 0.497 0 0
1 108 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ASP QB 71 no 100.0 98.6 0.096 0.098 0.001 3 0 no 0.424 0 0
1 110 ASP QB 70 no 65.0 20.1 0.003 0.016 0.013 3 0 no 0.256 0 0
1 111 LYS QB 69 no 85.0 89.2 0.575 0.644 0.070 3 0 no 0.779 0 2
1 116 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 MET QB 13 no 55.0 14.8 0.036 0.242 0.206 7 0 no 0.920 0 7
1 117 MET QG 9 no 100.0 100.0 0.015 0.015 0.000 8 0 no 0.238 0 0
1 119 PHE QB 68 no 90.0 71.1 0.005 0.008 0.002 3 0 no 0.145 0 0
1 120 LYS QB 34 no 70.0 90.3 1.580 1.751 0.171 5 0 no 0.687 0 9
1 121 LEU QB 80 no 95.0 99.9 0.069 0.070 0.000 2 0 no 0.018 0 0
1 121 LEU QD 20 yes 100.0 100.0 0.627 0.627 0.000 6 0 no 0.000 0 0
1 124 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 126 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 GLU QG 40 no 70.0 69.2 0.031 0.045 0.014 4 0 no 0.243 0 0
1 127 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 128 VAL QG 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 131 TYR QB 19 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 132 LEU QB 39 no 100.0 100.0 0.087 0.087 0.000 4 0 no 0.359 0 0
1 132 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 136 VAL QG 17 no 25.0 100.0 0.056 0.056 0.000 6 0 no 0.000 0 0
1 137 LYS QB 99 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.017 0 0
stop_
save_
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