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 |
|
|
449979 |
2png   |
15449 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2png
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 19.8
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 14.682
_Stereo_assign_list.Total_e_high_states 175.619
_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 4 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 6 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLN QE 75 yes 76.7 86.2 0.728 0.845 0.117 9 6 no 0.394 0 0
1 6 GLN QG 107 no 10.0 42.9 0.001 0.003 0.002 1 0 no 0.224 0 0
1 7 ARG QB 88 no 3.3 98.8 0.001 0.001 0.000 6 1 no 0.014 0 0
1 7 ARG QD 106 no 86.7 57.0 0.022 0.039 0.017 1 0 no 0.948 0 1
1 7 ARG QG 101 no 86.7 44.2 0.020 0.044 0.025 2 2 no 0.364 0 0
1 8 ASP QB 46 no 46.7 74.9 0.208 0.277 0.069 14 0 no 0.969 0 2
1 9 LEU QB 39 no 100.0 99.4 0.266 0.267 0.002 17 9 no 0.099 0 0
1 9 LEU QD 3 no 86.7 91.0 4.394 4.828 0.434 40 24 yes 1.524 2 10
1 10 VAL QG 2 no 100.0 100.0 27.050 27.052 0.003 41 17 no 0.150 0 0
1 11 LYS QB 105 no 43.3 4.1 0.001 0.030 0.029 1 0 no 0.382 0 0
1 11 LYS QG 69 no 100.0 97.8 0.001 0.001 0.000 9 0 no 0.206 0 0
1 13 VAL QG 5 no 100.0 99.9 18.173 18.186 0.013 30 9 no 0.063 0 0
1 16 ILE QG 52 no 100.0 100.0 0.415 0.415 0.000 13 3 no 0.000 0 0
1 17 LEU QB 36 no 100.0 100.0 0.165 0.165 0.000 17 4 no 0.000 0 0
1 17 LEU QD 82 no 93.3 98.2 1.132 1.153 0.021 8 3 no 0.581 0 1
1 18 GLY QA 83 no 100.0 100.0 0.008 0.008 0.000 7 0 no 0.000 0 0
1 19 ILE QG 35 no 93.3 80.0 0.069 0.086 0.017 17 4 no 0.581 0 1
1 20 ARG QB 64 no 90.0 96.6 0.035 0.036 0.001 11 4 no 0.501 0 1
1 20 ARG QG 74 no 63.3 66.3 0.535 0.807 0.272 9 4 yes 1.878 10 19
1 21 ASP QB 68 no 43.3 74.8 0.029 0.039 0.010 9 0 no 0.391 0 0
1 22 LEU QB 104 no 66.7 99.9 0.196 0.196 0.000 1 0 no 0.048 0 0
1 22 LEU QD 6 no 100.0 98.9 12.992 13.134 0.143 28 8 no 0.701 0 8
1 24 GLY QA 81 no 63.3 9.2 0.011 0.116 0.105 8 2 no 0.701 0 7
1 25 ILE QG 73 no 53.3 28.5 0.032 0.111 0.079 9 3 yes 1.003 1 4
1 26 ASN QB 21 no 40.0 4.4 0.026 0.592 0.566 20 7 no 0.005 0 0
1 26 ASN QD 86 no 30.0 100.0 0.038 0.038 0.000 7 4 no 0.002 0 0
1 27 LEU QB 54 no 90.0 97.4 0.010 0.010 0.000 13 5 no 0.085 0 0
1 27 LEU QD 17 no 73.3 72.2 0.649 0.899 0.250 22 9 yes 1.360 2 8
1 28 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 SER QB 25 no 93.3 81.4 0.280 0.345 0.064 20 12 yes 1.082 1 1
1 30 SER QB 29 no 100.0 97.9 0.207 0.211 0.004 18 1 no 0.134 0 0
1 31 LEU QB 15 no 40.0 6.4 0.016 0.254 0.238 23 14 yes 1.166 2 9
1 31 LEU QD 19 no 76.7 64.9 1.421 2.191 0.769 21 9 yes 1.049 2 37
1 33 ASP QB 42 no 70.0 31.2 0.408 1.305 0.897 15 6 no 0.570 0 8
1 34 LEU QB 59 no 66.7 88.2 0.518 0.588 0.069 12 5 no 0.000 0 0
1 34 LEU QD 4 no 60.0 37.8 1.588 4.198 2.610 34 14 yes 2.102 23 54
1 35 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 38 no 73.3 79.7 0.106 0.133 0.027 17 8 no 0.472 0 0
1 36 LEU QD 1 no 96.7 99.4 11.890 11.967 0.078 42 23 no 0.953 0 3
1 37 ASP QB 77 no 3.3 100.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 39 LEU QB 58 no 96.7 95.7 0.044 0.046 0.002 12 2 no 0.228 0 0
1 39 LEU QD 40 no 86.7 89.2 1.690 1.896 0.205 17 10 yes 1.068 1 3
1 40 MET QB 24 no 80.0 78.9 0.431 0.546 0.115 20 12 yes 1.051 1 4
1 40 MET QG 49 no 100.0 80.1 0.361 0.451 0.090 14 8 no 0.045 0 0
1 41 GLY QA 14 no 93.3 100.0 0.680 0.680 0.000 23 13 no 0.025 0 0
1 42 VAL QG 8 no 100.0 99.5 10.538 10.587 0.049 27 12 no 0.621 0 1
1 43 GLU QB 23 no 100.0 97.9 0.948 0.969 0.021 20 12 no 0.043 0 0
1 43 GLU QG 55 no 80.0 73.3 0.176 0.240 0.064 13 6 no 0.819 0 4
1 44 VAL QG 12 no 96.7 98.7 6.217 6.302 0.085 24 11 yes 1.034 1 3
1 45 ARG QB 51 no 80.0 72.9 0.114 0.156 0.042 13 3 no 0.214 0 0
1 45 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 ARG QG 84 no 100.0 100.0 0.040 0.040 0.000 7 2 no 0.214 0 0
1 46 GLN QB 53 no 100.0 100.0 0.375 0.375 0.000 13 5 no 0.000 0 0
1 46 GLN QE 92 no 100.0 100.0 0.002 0.002 0.000 5 5 no 0.203 0 0
1 46 GLN QG 20 no 70.0 67.7 0.032 0.047 0.015 21 11 no 0.621 0 1
1 47 ILE QG 34 no 100.0 90.6 1.490 1.645 0.155 17 4 no 0.000 0 0
1 48 LEU QB 61 no 30.0 99.3 0.094 0.095 0.001 12 8 no 0.332 0 0
1 48 LEU QD 28 no 90.0 58.0 1.755 3.028 1.272 19 11 yes 1.737 7 17
1 49 GLU QG 65 no 73.3 81.1 0.393 0.485 0.092 10 3 no 0.700 0 1
1 50 ARG QB 79 no 40.0 6.2 0.037 0.600 0.562 8 1 yes 1.719 9 9
1 50 ARG QG 71 no 96.7 67.9 0.017 0.025 0.008 9 2 no 0.561 0 1
1 51 GLU QB 72 no 96.7 64.2 1.115 1.737 0.622 9 3 yes 1.130 1 3
1 51 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 HIS QB 18 no 83.3 38.5 0.754 1.960 1.206 22 12 yes 3.007 4 6
1 53 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 54 LEU QB 9 no 86.7 99.4 0.988 0.994 0.006 27 13 no 0.080 0 0
1 54 LEU QD 62 no 80.0 16.2 0.123 0.763 0.639 12 9 yes 1.987 6 7
1 55 VAL QG 7 no 96.7 98.7 11.350 11.502 0.152 27 11 yes 1.111 1 5
1 56 LEU QB 45 no 90.0 33.8 0.018 0.054 0.036 15 11 no 0.668 0 2
1 56 LEU QD 48 no 93.3 95.0 4.995 5.257 0.262 14 7 yes 1.298 3 7
1 57 PRO QB 33 no 43.3 62.1 0.223 0.360 0.136 18 12 yes 1.298 4 10
1 57 PRO QD 10 no 100.0 100.0 1.733 1.733 0.000 26 16 no 0.051 0 0
1 57 PRO QG 13 no 100.0 96.7 2.780 2.874 0.094 24 15 no 0.976 0 3
1 58 ILE QG 76 yes 100.0 99.7 0.885 0.888 0.002 8 0 no 0.112 0 0
1 59 ARG QB 70 no 53.3 88.7 0.314 0.353 0.040 9 1 no 0.155 0 0
1 59 ARG QG 66 no 76.7 74.0 0.011 0.015 0.004 10 5 no 0.399 0 0
1 60 GLU QB 47 no 96.7 95.7 0.682 0.713 0.031 14 6 no 0.668 0 2
1 61 VAL QG 11 no 100.0 99.8 9.826 9.842 0.015 24 11 no 0.412 0 0
1 62 ARG QB 43 yes 100.0 98.9 0.185 0.187 0.002 15 7 no 0.114 0 0
1 62 ARG QD 41 no 83.3 69.8 0.042 0.060 0.018 16 8 no 0.856 0 3
1 62 ARG QG 50 no 63.3 22.1 0.048 0.218 0.170 14 9 no 0.000 0 0
1 63 GLN QB 57 no 80.0 73.0 0.359 0.492 0.133 13 9 no 0.850 0 6
1 63 GLN QE 32 no 100.0 96.2 3.378 3.511 0.133 18 8 no 0.850 0 6
1 63 GLN QG 60 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.071 0 0
1 64 LEU QB 30 no 100.0 84.3 1.328 1.576 0.248 18 4 no 0.039 0 0
1 64 LEU QD 85 no 93.3 99.7 0.326 0.327 0.001 7 3 no 0.162 0 0
1 66 LEU QB 16 no 100.0 99.5 0.184 0.185 0.001 22 8 no 0.159 0 0
1 66 LEU QD 37 no 90.0 94.9 1.845 1.944 0.100 17 7 yes 1.305 1 1
1 67 ARG QD 63 no 96.7 93.8 0.728 0.776 0.048 11 3 no 0.600 0 2
1 68 LYS QB 100 no 100.0 93.3 0.707 0.758 0.051 2 2 no 0.000 0 0
1 68 LYS QD 103 no 46.7 64.3 0.278 0.432 0.154 1 0 yes 1.117 7 13
1 68 LYS QE 109 no 13.3 4.6 0.000 0.001 0.001 1 1 no 0.075 0 0
1 69 LEU QB 31 no 100.0 100.0 0.505 0.505 0.000 18 8 no 0.431 0 0
1 69 LEU QD 22 no 100.0 99.9 2.814 2.817 0.002 20 11 no 0.199 0 0
1 70 GLN QE 67 no 76.7 43.7 0.193 0.441 0.249 10 10 no 0.192 0 0
1 70 GLN QG 26 yes 93.3 98.7 2.223 2.252 0.029 19 8 no 0.536 0 1
1 71 GLU QB 90 no 26.7 34.2 0.021 0.060 0.040 5 1 no 0.797 0 1
1 71 GLU QG 89 no 50.0 25.4 0.022 0.086 0.064 5 1 no 0.903 0 3
1 72 MET QB 44 no 20.0 83.6 0.151 0.181 0.030 15 9 no 0.506 0 1
1 72 MET QG 27 no 90.0 81.7 0.477 0.584 0.107 19 10 yes 1.223 1 1
1 73 SER QB 56 no 100.0 98.4 0.209 0.213 0.003 13 9 no 0.139 0 0
1 74 SER QB 98 no 53.3 14.2 0.024 0.167 0.143 4 3 no 0.925 0 6
1 75 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 78 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QD 102 no 96.7 80.9 0.000 0.000 0.000 1 0 no 0.066 0 0
1 85 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 85 PRO QD 80 no 40.0 100.0 0.014 0.014 0.000 8 2 no 0.003 0 0
stop_
save_
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