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 |
|
|
511412 |
2kyl   |
16967 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 3.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.202
_Stereo_assign_list.Total_e_high_states 273.710
_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 MET QG 103 no 100.0 99.9 0.713 0.714 0.001 1 0 no 0.055 0 0
1 5 ARG QB 92 no 80.0 68.4 0.003 0.004 0.001 3 0 no 0.079 0 0
1 6 PRO QB 64 no 100.0 91.2 0.631 0.692 0.061 6 4 no 0.243 0 0
1 6 PRO QD 36 no 100.0 99.3 0.552 0.556 0.004 9 7 no 0.068 0 0
1 6 PRO QG 65 no 100.0 100.0 0.062 0.062 0.000 6 5 no 0.243 0 0
1 7 PRO QB 24 no 100.0 99.0 0.057 0.058 0.001 11 2 no 0.049 0 0
1 7 PRO QG 74 no 100.0 98.8 0.684 0.693 0.008 5 2 no 0.140 0 0
1 8 ILE QG 31 no 100.0 98.7 0.670 0.679 0.009 9 0 no 0.110 0 0
1 9 ILE QG 58 no 100.0 54.0 0.132 0.244 0.112 6 0 no 0.327 0 0
1 10 ILE QG 61 no 100.0 99.2 2.317 2.334 0.018 6 1 no 0.111 0 0
1 11 HIS QB 49 no 100.0 99.0 2.591 2.616 0.026 7 0 no 0.166 0 0
1 12 ARG QB 15 no 100.0 97.0 0.849 0.875 0.026 14 8 no 0.199 0 0
1 12 ARG QD 27 no 100.0 100.0 0.049 0.049 0.000 11 10 no 0.243 0 0
1 12 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 12 ARG QH1 97 no 20.0 70.2 0.001 0.001 0.000 2 2 no 0.039 0 0
1 15 LYS QB 76 no 70.0 65.9 0.032 0.049 0.017 5 3 no 0.246 0 0
1 15 LYS QG 44 no 70.0 64.9 0.023 0.036 0.013 8 3 no 0.168 0 0
1 16 LYS QB 39 no 70.0 76.9 0.072 0.094 0.022 8 0 no 0.296 0 0
1 17 TYR QB 7 no 50.0 96.3 0.027 0.028 0.001 18 4 no 0.060 0 0
1 18 GLY QA 91 no 90.0 95.0 0.037 0.039 0.002 3 0 no 0.249 0 0
1 19 PHE QB 8 no 100.0 85.7 0.501 0.585 0.084 18 5 no 0.341 0 0
1 21 LEU QB 21 no 100.0 100.0 0.002 0.002 0.000 12 5 no 0.063 0 0
1 21 LEU QD 19 no 100.0 100.0 7.585 7.585 0.000 13 6 no 0.000 0 0
1 22 ARG QB 34 no 100.0 86.1 0.012 0.014 0.002 9 3 no 0.128 0 0
1 22 ARG QD 83 no 40.0 58.4 0.009 0.016 0.007 4 4 no 0.127 0 0
1 22 ARG QG 102 no 100.0 100.0 0.059 0.059 0.000 1 0 no 0.310 0 0
1 24 ILE QG 50 no 100.0 99.8 2.528 2.532 0.004 7 2 no 0.070 0 0
1 25 ARG QB 95 no 90.0 98.6 0.002 0.003 0.000 3 1 no 0.102 0 0
1 25 ARG QD 94 no 20.0 91.8 0.012 0.013 0.001 3 1 no 0.102 0 0
1 26 VAL QG 48 no 100.0 99.5 1.147 1.153 0.006 7 0 no 0.103 0 0
1 27 TYR QB 47 no 100.0 29.3 0.016 0.056 0.039 7 0 no 0.247 0 0
1 28 MET QB 73 no 90.0 49.8 0.022 0.045 0.023 5 2 no 0.263 0 0
1 28 MET QG 29 no 100.0 98.9 2.165 2.189 0.024 10 3 no 0.142 0 0
1 30 ASP QB 101 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.023 0 0
1 31 SER QB 71 no 20.0 87.3 0.027 0.031 0.004 5 1 no 0.152 0 0
1 32 ASP QB 90 no 30.0 19.1 0.004 0.021 0.017 3 0 no 0.237 0 0
1 33 VAL QG 23 no 100.0 99.4 5.996 6.034 0.038 11 2 no 0.208 0 0
1 34 TYR QB 38 no 100.0 98.1 1.059 1.079 0.020 8 0 no 0.220 0 0
1 36 VAL QG 37 no 100.0 100.0 6.795 6.796 0.001 8 0 no 0.060 0 0
1 37 HIS QB 42 no 100.0 81.0 0.011 0.013 0.003 8 2 no 0.177 0 0
1 38 HIS QB 22 no 100.0 99.7 0.256 0.257 0.001 11 2 no 0.050 0 0
1 39 MET QB 78 no 70.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 40 VAL QG 6 no 100.0 99.9 23.737 23.752 0.015 20 5 no 0.136 0 0
1 41 TRP QB 11 no 100.0 99.6 3.465 3.479 0.013 16 5 no 0.140 0 0
1 42 HIS QB 28 no 100.0 99.9 0.616 0.617 0.001 10 0 no 0.045 0 0
1 43 VAL QG 10 no 100.0 100.0 31.989 31.991 0.002 16 4 no 0.099 0 0
1 44 GLU QB 77 yes 100.0 99.9 0.144 0.144 0.000 4 0 no 0.024 0 0
1 44 GLU QG 89 no 100.0 99.9 0.352 0.352 0.000 3 0 no 0.060 0 0
1 46 GLY QA 100 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.025 0 0
1 47 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 PRO QB 16 no 100.0 95.9 3.066 3.195 0.130 13 3 no 0.079 0 0
1 48 PRO QD 52 yes 100.0 100.0 0.129 0.129 0.000 7 3 no 0.000 0 0
1 48 PRO QG 53 yes 100.0 100.0 0.141 0.141 0.000 7 4 no 0.000 0 0
1 50 SER QB 81 no 100.0 99.4 2.971 2.989 0.018 4 1 no 0.202 0 0
1 51 GLU QG 80 no 100.0 82.0 0.018 0.022 0.004 4 1 no 0.093 0 0
1 53 GLY QA 57 no 100.0 99.6 0.019 0.019 0.000 6 0 no 0.115 0 0
1 54 LEU QB 41 no 100.0 58.3 0.059 0.102 0.042 8 2 no 0.230 0 0
1 54 LEU QD 4 no 100.0 99.9 25.305 25.325 0.020 23 6 no 0.125 0 0
1 55 ARG QG 88 no 100.0 100.0 0.021 0.021 0.000 3 0 no 0.181 0 0
1 56 GLN QB 62 no 100.0 92.2 0.559 0.606 0.047 6 2 no 0.227 0 0
1 56 GLN QG 43 no 100.0 80.8 0.087 0.108 0.021 8 3 no 0.267 0 0
1 57 GLY QA 56 no 100.0 99.9 0.010 0.010 0.000 6 0 no 0.113 0 0
1 58 ASP QB 13 no 100.0 95.9 1.036 1.081 0.044 14 1 no 0.245 0 0
1 59 LEU QB 55 no 100.0 100.0 0.142 0.142 0.000 6 0 no 0.000 0 0
1 62 HIS QB 14 no 100.0 99.1 1.825 1.841 0.016 14 3 no 0.169 0 0
1 63 VAL QG 32 no 100.0 100.0 7.049 7.049 0.000 9 1 no 0.000 0 0
1 65 GLY QA 60 no 100.0 100.0 0.310 0.310 0.000 6 1 no 0.007 0 0
1 66 GLU QG 79 no 100.0 97.5 0.604 0.619 0.016 4 1 no 0.117 0 0
1 67 PRO QD 63 no 100.0 89.8 0.111 0.123 0.013 6 3 no 0.117 0 0
1 67 PRO QG 75 no 70.0 91.2 0.107 0.117 0.010 5 3 no 0.117 0 0
1 69 HIS QB 54 no 80.0 83.8 0.006 0.007 0.001 6 0 no 0.060 0 0
1 70 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 LEU QB 26 no 100.0 99.7 1.787 1.792 0.005 11 5 no 0.119 0 0
1 71 LEU QD 72 no 100.0 98.8 8.219 8.318 0.099 5 2 no 0.358 0 0
1 72 VAL QG 20 no 100.0 99.5 21.198 21.295 0.097 12 1 no 0.341 0 0
1 73 HIS QB 46 no 100.0 100.0 0.002 0.002 0.000 7 0 no 0.056 0 0
1 75 GLU QB 12 no 50.0 25.2 0.106 0.423 0.316 16 7 no 0.375 0 0
1 76 VAL QG 3 no 100.0 100.0 28.396 28.401 0.004 23 5 no 0.106 0 0
1 77 VAL QG 5 no 100.0 99.9 10.263 10.275 0.012 21 2 no 0.124 0 0
1 78 GLU QB 70 no 100.0 43.4 0.131 0.303 0.171 5 1 no 0.398 0 0
1 78 GLU QG 59 no 100.0 54.1 0.199 0.367 0.168 6 1 no 0.406 0 0
1 79 LEU QB 18 no 100.0 100.0 2.194 2.194 0.000 13 4 no 0.006 0 0
1 79 LEU QD 17 no 100.0 99.8 9.202 9.223 0.021 13 4 no 0.117 0 0
1 80 ILE QG 68 no 100.0 88.5 0.602 0.681 0.078 5 0 no 0.298 0 0
1 81 LEU QB 40 no 100.0 99.8 1.817 1.821 0.003 8 1 no 0.076 0 0
1 81 LEU QD 25 no 100.0 100.0 6.849 6.849 0.000 11 3 no 0.000 0 0
1 82 LYS QG 45 yes 100.0 100.0 0.132 0.132 0.000 7 0 no 0.000 0 0
1 83 SER QB 67 no 100.0 100.0 1.197 1.198 0.000 5 0 no 0.044 0 0
1 84 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 ASN QD 85 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.108 0 0
1 86 LYS QB 9 no 100.0 34.9 0.066 0.188 0.123 16 4 no 0.383 0 0
1 86 LYS QG 35 no 100.0 69.4 0.103 0.149 0.045 9 4 no 0.254 0 0
1 87 VAL QG 2 no 100.0 99.9 26.657 26.677 0.020 25 3 no 0.118 0 0
1 89 ILE QG 33 no 100.0 99.9 0.070 0.070 0.000 9 2 no 0.297 0 0
1 90 SER QB 82 no 100.0 100.0 0.003 0.003 0.000 4 2 no 0.070 0 0
1 93 PRO QB 69 no 100.0 83.3 0.033 0.039 0.007 5 1 no 0.175 0 0
1 93 PRO QD 93 no 100.0 99.9 0.111 0.111 0.000 3 1 no 0.040 0 0
1 94 LEU QB 66 no 100.0 99.7 3.166 3.175 0.009 5 0 no 0.126 0 0
1 94 LEU QD 98 no 20.0 100.0 0.160 0.160 0.000 1 0 no 0.000 0 0
1 95 GLU QB 84 no 100.0 100.0 0.045 0.045 0.000 3 0 no 0.274 0 0
1 96 ASN QB 51 no 100.0 100.0 0.288 0.288 0.000 7 3 no 0.020 0 0
1 96 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 13 VAL QG 1 no 100.0 99.8 6.916 6.932 0.016 30 13 no 0.188 0 0
stop_
save_
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