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 |
|
|
613798 |
2nbm   |
25983 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 1.716
_Stereo_assign_list.Total_e_high_states 65.253
_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 2 SER QB 94 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.260 0 0
1 3 VAL QG 10 no 5.0 0.0 0.000 0.016 0.016 14 8 no 0.165 0 0
1 4 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ILE QG 59 no 100.0 99.8 0.588 0.589 0.001 6 0 no 0.060 0 0
1 7 ILE QG 93 no 100.0 96.1 0.707 0.735 0.028 4 0 no 0.243 0 0
1 8 GLU QB 58 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.298 0 0
1 8 GLU QG 57 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.175 0 0
1 9 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 10 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 26 no 100.0 96.5 4.055 4.204 0.149 9 2 no 0.521 0 1
1 11 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QE 96 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.092 0 0
1 11 LYS QG 13 no 100.0 98.1 3.485 3.552 0.067 12 0 no 0.325 0 0
1 13 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.090 0 0
1 13 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 32 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.367 0 0
1 17 VAL QG 56 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.186 0 0
1 18 ASP QB 91 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.105 0 0
1 19 PRO QB 112 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.154 0 0
1 19 PRO QD 90 no 100.0 100.0 0.409 0.409 0.000 4 0 no 0.000 0 0
1 19 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 110 no 100.0 0.0 0.000 0.029 0.029 2 0 no 0.183 0 0
1 20 ASN QD 69 no 100.0 99.0 0.086 0.087 0.001 5 0 no 0.035 0 0
1 23 ARG QD 109 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.119 0 0
1 24 LYS QG 89 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.383 0 0
1 25 VAL QG 55 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.194 0 0
1 26 LEU QB 65 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.055 0 0
1 26 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 1 no 100.0 99.4 12.454 12.526 0.072 33 6 no 0.237 0 0
1 29 PHE QB 88 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.168 0 0
1 30 GLN QB 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 30 GLN QE 5 no 0.0 0.0 0.000 0.029 0.029 18 6 no 0.161 0 0
1 30 GLN QG 43 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.136 0 0
1 31 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 LEU QD 16 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.133 0 0
1 32 ASN QB 45 no 100.0 0.0 0.000 0.009 0.009 8 6 no 0.135 0 0
1 32 ASN QD 15 no 100.0 98.7 0.665 0.674 0.008 12 4 no 0.171 0 0
1 33 ILE QG 87 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 34 LYS QG 86 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 38 GLY QA 60 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.053 0 0
1 39 VAL QG 2 no 100.0 99.5 19.285 19.373 0.088 23 8 no 0.284 0 0
1 40 GLU QB 42 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.199 0 0
1 40 GLU QG 41 no 95.0 0.0 0.000 0.010 0.010 8 4 no 0.165 0 0
1 41 GLN QB 7 no 100.0 96.1 1.678 1.746 0.068 16 4 no 0.241 0 0
1 41 GLN QE 44 no 15.0 0.0 0.000 0.007 0.007 8 6 no 0.120 0 0
1 41 GLN QG 23 no 100.0 0.0 0.000 0.033 0.033 10 6 no 0.226 0 0
1 42 TRP QB 53 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.132 0 0
1 43 ILE QG 31 no 100.0 100.0 1.025 1.025 0.000 8 0 no 0.031 0 0
1 44 VAL QG 52 no 100.0 0.0 0.000 0.048 0.048 6 0 no 0.185 0 0
1 45 ASP QB 6 no 75.0 0.0 0.000 0.058 0.058 18 12 no 0.237 0 0
1 46 LEU QB 51 no 100.0 0.0 0.000 0.066 0.066 6 0 no 0.360 0 0
1 46 LEU QD 30 no 25.0 0.0 0.000 0.063 0.063 8 0 no 0.366 0 0
1 47 LYS QB 47 no 100.0 99.5 0.276 0.278 0.001 7 0 no 0.063 0 0
1 47 LYS QG 11 no 100.0 56.4 0.070 0.125 0.054 13 0 no 0.321 0 0
1 48 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 49 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 50 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.203 0 0
1 50 LYS QB 17 no 95.0 0.0 0.000 0.009 0.009 12 8 no 0.101 0 0
1 50 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.029 0 0
1 50 LYS QG 64 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.142 0 0
1 51 VAL QG 19 no 0.0 0.0 0.000 0.075 0.075 10 0 no 0.360 0 0
1 52 ASP QB 18 no 100.0 0.0 0.000 0.011 0.011 10 0 no 0.122 0 0
1 53 GLN QB 68 no 100.0 91.2 0.420 0.460 0.040 5 0 no 0.236 0 0
1 53 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 55 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 56 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 58 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QB 105 no 100.0 0.0 0.000 0.041 0.041 2 0 no 0.252 0 0
1 59 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASP QB 21 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.197 0 0
1 61 VAL QG 4 no 5.0 0.0 0.000 0.038 0.038 20 4 no 0.229 0 0
1 63 VAL QG 49 no 100.0 96.1 0.613 0.638 0.025 6 0 no 0.215 0 0
1 65 VAL QG 12 no 0.0 0.0 0.000 0.034 0.034 12 0 no 0.314 0 0
1 66 GLY QA 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 67 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.046 0 0
1 67 LEU QD 20 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.147 0 0
1 68 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 68 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.091 0 0
1 69 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 LEU QD 39 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.102 0 0
1 73 ILE QG 25 no 100.0 98.9 0.929 0.939 0.010 9 2 no 0.116 0 0
1 76 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QG 67 no 100.0 98.5 1.075 1.091 0.016 5 0 no 0.118 0 0
1 78 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 78 LEU QD 3 no 100.0 99.5 13.185 13.256 0.070 22 8 no 0.219 0 0
1 80 VAL QG 29 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.127 0 0
1 81 GLY QA 38 no 100.0 97.9 0.758 0.774 0.017 8 4 no 0.123 0 0
1 82 ASP QB 9 no 100.0 0.0 0.000 0.013 0.013 14 2 no 0.097 0 0
1 84 LEU QB 63 no 0.0 0.0 0.000 0.014 0.014 6 4 no 0.122 0 0
1 84 LEU QD 28 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.121 0 0
1 85 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 86 GLN QB 46 no 100.0 99.8 1.328 1.331 0.003 7 0 no 0.111 0 0
1 86 GLN QE 66 no 100.0 0.0 0.000 0.030 0.030 6 6 no 0.217 0 0
1 86 GLN QG 14 no 100.0 89.6 0.447 0.499 0.052 12 4 no 0.217 0 0
1 88 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QG 76 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.162 0 0
1 89 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QB 75 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.137 0 0
1 90 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 91 LEU QB 37 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.233 0 0
1 91 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 92 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 93 GLY QA 62 no 100.0 0.0 0.000 0.026 0.026 6 4 no 0.217 0 0
1 94 ASP QB 35 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.295 0 0
1 96 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.046 0 0
1 97 LEU QD 8 no 100.0 0.0 0.000 0.006 0.006 16 8 no 0.117 0 0
1 100 LYS QB 101 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.195 0 0
1 101 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 103 GLU QB 72 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.141 0 0
1 103 GLU QG 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 104 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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