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 |
|
|
439694 |
2k70   |
15897 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k70
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 137
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 5.8
_Stereo_assign_list.Model_count 31
_Stereo_assign_list.Total_e_low_states 14.375
_Stereo_assign_list.Total_e_high_states 99.292
_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 7 TRP QB 39 no 3.2 56.3 0.015 0.027 0.012 7 0 no 0.196 0 0
1 8 VAL QG 38 no 100.0 100.0 0.819 0.819 0.000 7 0 no 0.026 0 0
1 10 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 SER QB 96 no 0.0 0.0 0.000 0.565 0.565 4 0 yes 2.811 2 12
1 12 PRO QB 133 no 100.0 0.0 0.000 0.267 0.267 2 0 no 0.570 0 12
1 12 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLY QA 101 no 9.7 0.0 0.000 2.030 2.030 4 2 yes 1.273 3 14
1 14 PRO QD 132 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.157 0 0
1 15 ASN QB 94 no 100.0 0.0 0.000 0.349 0.349 4 0 yes 1.618 4 7
1 15 ASN QD 55 no 0.0 0.0 0.000 0.194 0.194 6 2 yes 1.018 1 6
1 20 LEU QB 104 no 6.5 99.6 0.001 0.001 0.000 3 1 no 0.010 0 0
1 20 LEU QD 28 no 58.1 99.9 0.506 0.507 0.001 10 3 no 0.067 0 0
1 22 LEU QB 31 no 64.5 99.5 0.303 0.305 0.001 9 2 no 0.069 0 0
1 22 LEU QD 41 no 100.0 100.0 2.713 2.713 0.000 7 2 no 0.054 0 0
1 23 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 26 no 100.0 99.1 0.159 0.161 0.001 10 2 no 0.067 0 0
1 24 ASN QD 8 no 41.9 99.3 0.063 0.064 0.000 18 6 no 0.062 0 0
1 25 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 25 PRO QG 93 no 100.0 97.7 0.174 0.178 0.004 4 0 no 0.105 0 0
1 26 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.094 0 0
1 27 ASP QB 91 no 93.5 63.6 0.005 0.007 0.003 4 0 no 0.104 0 0
1 28 LEU QB 61 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.096 0 0
1 29 PRO QB 103 no 22.6 87.3 0.001 0.001 0.000 3 1 no 0.057 0 0
1 29 PRO QD 21 no 96.8 88.1 0.020 0.023 0.003 13 4 no 0.096 0 0
1 29 PRO QG 137 no 100.0 100.0 0.408 0.409 0.000 1 0 no 0.071 0 0
1 30 LEU QB 10 no 100.0 99.1 0.809 0.817 0.007 17 4 no 0.187 0 0
1 30 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.062 0 0
1 31 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 31 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0
1 32 LEU QB 9 no 100.0 99.9 6.262 6.269 0.007 17 4 no 0.133 0 0
1 32 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 VAL QG 5 no 100.0 100.0 6.685 6.685 0.000 26 4 no 0.005 0 0
1 34 GLY QA 11 no 100.0 98.4 0.901 0.915 0.014 17 5 no 0.144 0 0
1 36 ARG QB 130 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.384 0 0
1 38 PRO QB 129 no 100.0 96.4 0.189 0.196 0.007 2 0 no 0.109 0 0
1 38 PRO QD 18 no 100.0 95.0 0.049 0.052 0.003 15 3 no 0.071 0 0
1 39 VAL QG 30 no 100.0 70.1 0.535 0.762 0.228 9 2 no 0.655 0 15
1 41 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 43 VAL QG 14 no 100.0 96.8 7.032 7.264 0.232 16 3 no 0.871 0 12
1 44 GLU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 89 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 45 LEU QD 2 no 100.0 99.9 2.649 2.652 0.002 28 2 no 0.083 0 0
1 46 HIS QB 19 no 100.0 99.8 0.698 0.699 0.001 13 0 no 0.050 0 0
1 47 GLU QB 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.097 0 0
1 49 PHE QB 102 no 100.0 96.7 0.063 0.065 0.002 3 0 no 0.075 0 0
1 50 MET QB 124 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0
1 50 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 51 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QG 87 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.096 0 0
1 52 GLU QG 50 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.221 0 0
1 53 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 121 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 57 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 58 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 25 no 100.0 99.8 0.569 0.571 0.001 10 0 no 0.071 0 0
1 61 MET QB 82 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.087 0 0
1 61 MET QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 62 ARG QG 81 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.212 0 0
1 63 PRO QB 64 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.079 0 0
1 63 PRO QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 3 no 100.0 100.0 2.273 2.273 0.000 28 4 no 0.029 0 0
1 65 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 100 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.049 0 0
1 66 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 67 LEU QB 53 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.045 0 0
1 67 LEU QD 1 no 100.0 99.9 2.282 2.284 0.002 30 5 no 0.073 0 0
1 68 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 68 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 VAL QG 12 no 100.0 100.0 5.114 5.114 0.000 17 10 no 0.021 0 0
1 70 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 71 PRO QB 136 no 6.5 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 71 PRO QD 27 no 100.0 100.0 0.594 0.594 0.000 10 3 no 0.009 0 0
1 71 PRO QG 115 no 100.0 100.0 1.842 1.843 0.000 2 0 no 0.039 0 0
1 72 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QG 48 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.142 0 0
1 73 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 74 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 74 ARG QD 59 no 100.0 0.0 0.000 0.024 0.024 6 4 no 0.174 0 0
1 74 ARG QG 58 no 93.5 0.0 0.000 0.025 0.025 6 4 no 0.174 0 0
1 75 VAL QG 47 no 100.0 100.0 2.987 2.987 0.000 6 0 no 0.052 0 0
1 76 GLU QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
1 76 GLU QG 77 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.157 0 0
1 77 LEU QB 63 no 19.4 89.5 0.023 0.026 0.003 5 0 no 0.107 0 0
1 77 LEU QD 4 no 100.0 100.0 3.431 3.432 0.001 28 11 no 0.046 0 0
1 78 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 79 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 PRO QD 111 no 6.5 99.9 0.004 0.004 0.000 2 0 no 0.011 0 0
1 81 GLY QA 62 no 100.0 98.4 1.588 1.615 0.026 5 0 no 0.208 0 0
1 82 TYR QB 22 no 100.0 0.0 0.000 0.004 0.004 12 6 no 0.097 0 0
1 83 HIS QB 29 no 51.6 74.8 0.002 0.002 0.001 9 2 no 0.099 0 0
1 84 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 85 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 LEU QB 40 no 100.0 0.0 0.000 0.011 0.011 7 2 no 0.348 0 0
1 86 LEU QD 46 no 100.0 100.0 0.008 0.008 0.000 6 0 no 0.401 0 0
1 87 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 87 LEU QD 15 no 93.5 95.9 3.533 3.682 0.149 16 4 yes 1.037 1 4
1 89 LEU QB 33 no 87.1 0.0 0.000 0.791 0.791 8 0 yes 0.970 0 28
1 89 LEU QD 6 no 83.9 29.5 2.983 10.109 7.126 21 4 yes 3.687 58 103
1 90 LYS QB 45 no 100.0 0.0 0.000 0.189 0.189 6 0 no 0.570 0 7
1 90 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 90 LYS QG 56 no 0.0 0.0 0.000 0.040 0.040 6 4 no 0.617 0 2
1 91 ARG QB 75 no 0.0 0.0 0.000 0.054 0.054 4 0 no 0.359 0 0
1 92 PRO QD 109 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.356 0 0
1 93 LEU QD 74 no 58.1 26.2 0.668 2.555 1.886 4 0 yes 2.363 23 35
1 97 GLU QB 108 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.133 0 0
1 97 GLU QG 98 no 51.6 94.6 0.047 0.049 0.003 4 2 no 0.123 0 0
1 99 VAL QG 17 no 100.0 100.0 17.567 17.569 0.002 15 2 no 0.123 0 0
1 101 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 101 LEU QD 13 no 0.0 0.0 0.000 0.001 0.001 16 0 no 0.039 0 0
1 102 ASP QB 24 no 100.0 98.8 0.181 0.184 0.002 10 0 no 0.083 0 0
1 103 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 103 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 23 no 83.9 60.7 0.004 0.007 0.003 11 4 no 0.100 0 0
1 104 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PHE QB 7 no 100.0 99.9 1.076 1.077 0.001 19 6 no 0.129 0 0
1 109 LYS QB 51 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.129 0 0
1 109 LYS QG 44 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.185 0 0
1 110 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 111 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 112 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 113 VAL QG 69 no 51.6 100.0 0.023 0.023 0.000 4 0 no 0.000 0 0
1 115 LEU QB 68 no 32.3 97.5 0.023 0.024 0.001 4 0 no 0.136 0 0
1 115 LEU QD 67 no 77.4 99.5 0.168 0.169 0.001 4 0 no 0.068 0 0
1 116 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 117 VAL QG 20 no 100.0 99.8 6.857 6.868 0.011 13 1 no 0.496 0 0
stop_
save_
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