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 |
|
|
446049 |
2kl3   |
16382 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kl3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_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 0.642
_Stereo_assign_list.Total_e_high_states 126.062
_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 QG 90 no 20.0 98.0 0.054 0.055 0.001 7 2 no 0.065 0 0
1 2 GLU QB 123 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.131 0 0
1 2 GLU QG 89 no 50.0 88.2 0.058 0.066 0.008 7 0 no 0.210 0 0
1 3 PRO QB 126 no 95.0 99.7 2.192 2.198 0.006 1 1 no 0.128 0 0
1 3 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 GLN QB 84 no 10.0 97.3 0.042 0.043 0.001 8 3 no 0.131 0 0
1 4 GLN QE 68 no 100.0 98.6 0.724 0.734 0.010 10 5 no 0.214 0 0
1 6 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 17 no 100.0 100.0 7.780 7.783 0.003 22 1 no 0.112 0 0
1 10 LEU QB 40 no 45.0 100.0 0.065 0.065 0.000 14 2 no 0.000 0 0
1 10 LEU QD 9 no 100.0 100.0 2.440 2.440 0.001 37 7 no 0.073 0 0
1 11 LYS QB 43 no 55.0 100.0 0.001 0.001 0.000 14 3 no 0.000 0 0
1 11 LYS QD 33 no 100.0 99.8 8.323 8.341 0.019 15 1 no 0.196 0 0
1 11 LYS QE 82 no 100.0 0.0 0.000 0.014 0.014 8 2 no 0.389 0 0
1 11 LYS QG 27 no 100.0 99.9 4.915 4.918 0.003 17 0 no 0.079 0 0
1 13 ARG QD 65 no 5.0 80.5 0.009 0.011 0.002 10 2 no 0.160 0 0
1 13 ARG QG 42 no 50.0 93.0 0.573 0.617 0.043 14 3 no 0.338 0 0
1 14 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 15 GLU QB 54 no 100.0 100.0 0.310 0.310 0.000 11 0 no 0.000 0 0
1 15 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 16 TRP QB 44 no 95.0 78.6 0.010 0.013 0.003 13 0 no 0.104 0 0
1 17 GLY QA 109 no 100.0 0.0 0.000 0.007 0.007 4 2 no 0.191 0 0
1 18 GLU QB 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.169 0 0
1 18 GLU QG 83 no 30.0 94.4 0.087 0.092 0.005 8 3 no 0.161 0 0
1 19 PRO QD 72 no 40.0 92.8 0.065 0.070 0.005 9 3 no 0.161 0 0
1 21 PHE QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 LEU QB 52 no 25.0 99.8 0.123 0.123 0.000 12 4 no 0.047 0 0
1 24 LEU QD 8 no 100.0 99.9 3.040 3.044 0.004 39 13 no 0.185 0 0
1 25 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 2 no 100.0 100.0 8.264 8.264 0.000 52 15 no 0.042 0 0
1 27 ARG QD 29 no 100.0 97.6 1.245 1.275 0.031 16 2 no 0.275 0 0
1 27 ARG QH2 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 ASP QB 47 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.186 0 0
1 29 ARG QB 88 no 70.0 100.0 0.120 0.120 0.000 7 0 no 0.015 0 0
1 29 ARG QG 48 no 95.0 97.4 0.738 0.757 0.020 12 1 no 0.233 0 0
1 33 ASN QB 32 no 100.0 100.0 1.222 1.222 0.000 16 4 no 0.023 0 0
1 33 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 34 ASP QB 97 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.179 0 0
1 36 HIS QB 77 no 25.0 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 37 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 38 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 39 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 MET QG 16 no 100.0 94.4 0.324 0.344 0.019 24 5 no 0.185 0 0
1 43 MET QG 18 no 95.0 98.5 1.187 1.206 0.019 22 10 no 0.170 0 0
1 44 PRO QB 61 no 100.0 99.3 2.130 2.146 0.016 10 1 no 0.233 0 0
1 44 PRO QD 45 no 40.0 65.0 0.021 0.032 0.011 13 3 no 0.211 0 0
1 44 PRO QG 64 no 100.0 99.8 1.341 1.343 0.003 10 2 no 0.109 0 0
1 45 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 47 ASP QB 26 no 85.0 98.6 0.351 0.356 0.005 18 7 no 0.163 0 0
1 48 LEU QD 6 no 100.0 100.0 13.364 13.364 0.000 40 8 no 0.000 0 0
1 49 VAL QG 11 no 100.0 100.0 7.256 7.256 0.000 34 4 no 0.027 0 0
1 51 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 ARG QD 36 no 100.0 96.9 0.538 0.555 0.017 15 6 no 0.170 0 0
1 53 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.023 0 0
1 56 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 LEU QD 12 no 100.0 99.8 3.104 3.109 0.006 33 7 no 0.144 0 0
1 57 GLU QB 75 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.174 0 0
1 57 GLU QG 95 no 20.0 37.5 0.024 0.065 0.041 6 0 no 0.351 0 0
1 58 LYS QB 38 no 100.0 100.0 0.163 0.163 0.000 14 1 no 0.000 0 0
1 58 LYS QD 31 no 40.0 99.1 0.450 0.453 0.004 16 4 no 0.129 0 0
1 58 LYS QG 46 no 45.0 76.1 0.020 0.026 0.006 12 0 no 0.156 0 0
1 59 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ARG QD 24 no 45.0 80.9 0.013 0.016 0.003 18 2 no 0.118 0 0
1 62 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TYR QB 25 no 10.0 100.0 0.001 0.001 0.000 18 7 no 0.000 0 0
1 64 VAL QG 10 no 100.0 100.0 9.096 9.096 0.000 36 5 no 0.010 0 0
1 65 TYR QD 62 yes 100.0 98.7 0.986 1.000 0.013 10 2 no 0.138 0 0
1 66 GLY QA 14 no 100.0 98.8 0.773 0.783 0.009 29 15 no 0.210 0 0
1 70 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QB 22 no 100.0 99.4 0.816 0.821 0.005 19 7 no 0.141 0 0
1 71 GLN QE 28 no 100.0 99.9 0.650 0.651 0.001 17 4 no 0.071 0 0
1 71 GLN QG 15 no 45.0 88.1 0.014 0.016 0.002 28 8 no 0.079 0 0
1 74 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 74 GLN QE 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.195 0 0
1 74 GLN QG 41 no 100.0 86.1 0.442 0.513 0.071 14 3 no 0.335 0 0
1 76 VAL QG 7 no 100.0 100.0 9.076 9.076 0.000 40 10 no 0.060 0 0
1 77 ASN QB 30 no 0.0 0.0 0.000 0.031 0.031 16 4 no 0.205 0 0
1 78 LEU QB 23 no 100.0 95.8 0.097 0.101 0.004 19 8 no 0.119 0 0
1 78 LEU QD 13 no 100.0 99.2 3.332 3.358 0.026 31 11 no 0.205 0 0
1 79 LEU QB 19 no 100.0 100.0 0.146 0.146 0.000 22 11 no 0.006 0 0
1 79 LEU QD 1 no 100.0 100.0 3.224 3.224 0.000 57 25 no 0.000 0 0
1 80 ARG QD 79 no 30.0 82.5 0.004 0.005 0.001 8 2 no 0.044 0 0
1 80 ARG QG 56 no 15.0 97.9 0.059 0.060 0.001 11 3 no 0.136 0 0
1 81 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLY QA 66 no 90.0 98.4 0.147 0.149 0.002 10 3 no 0.093 0 0
1 84 PHE QB 20 no 100.0 100.0 0.034 0.034 0.000 21 11 no 0.000 0 0
1 85 GLU QB 53 no 100.0 99.5 1.640 1.647 0.008 11 0 no 0.153 0 0
1 85 GLU QG 87 no 75.0 89.3 0.018 0.020 0.002 7 0 no 0.169 0 0
1 87 VAL QG 5 no 100.0 100.0 7.247 7.248 0.000 42 12 no 0.044 0 0
1 88 SER QB 49 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.069 0 0
1 89 GLU QG 57 no 70.0 98.3 0.093 0.095 0.002 11 4 no 0.094 0 0
1 90 LEU QB 50 no 100.0 100.0 2.238 2.239 0.001 12 3 no 0.072 0 0
1 90 LEU QD 4 no 100.0 100.0 5.591 5.592 0.000 45 11 no 0.060 0 0
1 91 LYS QB 55 no 20.0 89.3 0.059 0.066 0.007 11 1 no 0.214 0 0
1 92 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLY QA 35 no 100.0 97.7 0.131 0.134 0.003 15 5 no 0.142 0 0
1 94 LEU QB 85 no 90.0 100.0 0.013 0.013 0.000 8 4 no 0.000 0 0
1 94 LEU QD 3 no 100.0 100.0 3.828 3.828 0.000 52 20 no 0.052 0 0
1 97 TRP QB 21 no 100.0 99.6 0.017 0.017 0.000 20 3 no 0.024 0 0
1 98 LYS QB 70 no 100.0 99.3 0.564 0.568 0.004 9 0 no 0.124 0 0
1 98 LYS QD 51 no 55.0 98.9 0.038 0.039 0.000 12 4 no 0.062 0 0
1 98 LYS QE 67 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.291 0 0
1 98 LYS QG 34 no 100.0 100.0 1.173 1.173 0.000 15 2 no 0.000 0 0
1 100 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 103 PRO QB 74 no 30.0 100.0 0.003 0.003 0.000 8 0 no 0.000 0 0
1 105 GLU QB 69 no 25.0 92.1 0.069 0.075 0.006 9 0 no 0.199 0 0
1 105 GLU QG 73 no 95.0 94.6 0.538 0.569 0.031 8 0 no 0.217 0 0
1 107 ILE QG 78 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.080 0 0
1 108 ILE QG 92 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.130 0 0
1 109 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 109 GLU QG 37 no 100.0 98.0 0.533 0.545 0.011 14 1 no 0.228 0 0
1 111 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PRO QD 86 no 20.0 55.1 0.039 0.071 0.032 7 0 no 0.416 0 0
1 113 PRO QG 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 120 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 125 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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