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 |
|
|
459111 |
2khm   |
16249 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.8
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 3.367
_Stereo_assign_list.Total_e_high_states 59.358
_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 27 TYR QB 48 no 100.0 99.9 0.413 0.413 0.000 5 0 no 0.057 0 0
1 29 PRO QB 96 no 100.0 100.0 0.258 0.258 0.000 2 0 no 0.008 0 0
1 30 GLN QB 72 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.063 0 0
1 31 SER QB 95 no 14.3 100.0 0.018 0.018 0.000 2 0 no 0.007 0 0
1 33 SER QB 71 no 100.0 100.0 0.395 0.395 0.000 4 0 no 0.018 0 0
1 35 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QB 20 no 100.0 100.0 0.880 0.880 0.000 7 3 no 0.024 0 0
1 43 ARG QD 18 no 100.0 100.0 0.225 0.225 0.000 7 1 no 0.005 0 0
1 43 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 44 LEU QB 93 no 100.0 100.0 0.054 0.054 0.000 2 0 no 0.000 0 0
1 44 LEU QD 17 no 100.0 100.0 0.211 0.211 0.000 7 0 no 0.000 0 0
1 46 SER QB 52 no 100.0 100.0 2.226 2.226 0.000 5 2 no 0.027 0 0
1 47 PRO QB 92 no 57.1 100.0 0.089 0.089 0.000 2 0 no 0.000 0 0
1 52 ARG QB 70 no 100.0 99.5 0.999 1.004 0.005 4 0 no 0.077 0 0
1 52 ARG QD 1 no 100.0 91.8 1.266 1.380 0.114 14 8 no 0.373 0 0
1 52 ARG QG 27 no 76.2 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 53 VAL QG 14 no 100.0 100.0 0.496 0.496 0.000 8 0 no 0.000 0 0
1 57 VAL QG 7 no 100.0 100.0 1.236 1.236 0.000 10 0 no 0.000 0 0
1 60 LEU QB 69 no 100.0 100.0 1.009 1.009 0.000 4 0 no 0.000 0 0
1 60 LEU QD 108 no 90.5 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 61 VAL QG 3 no 100.0 48.9 1.389 2.838 1.449 12 2 yes 1.183 21 26
1 63 SER QB 13 no 100.0 100.0 1.211 1.211 0.000 8 0 no 0.000 0 0
1 64 GLY QA 74 no 100.0 4.3 0.056 1.310 1.254 4 2 yes 0.567 0 17
1 65 PRO QD 91 no 100.0 100.0 0.181 0.181 0.000 2 0 no 0.000 0 0
1 67 ASN QB 6 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 67 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 GLN QB 68 no 100.0 100.0 0.412 0.412 0.000 4 0 no 0.000 0 0
1 68 GLN QG 99 no 100.0 99.9 2.157 2.159 0.002 2 2 no 0.088 0 0
1 71 LEU QB 47 no 100.0 100.0 0.787 0.787 0.000 5 0 no 0.000 0 0
1 71 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 ASN QB 67 no 100.0 99.2 0.764 0.770 0.006 4 0 no 0.079 0 0
1 73 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 51 no 100.0 100.0 0.221 0.221 0.000 5 2 no 0.000 0 0
1 79 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLN QB 21 no 100.0 52.8 0.125 0.237 0.112 7 4 no 0.373 0 0
1 81 GLN QE 75 no 71.4 100.0 0.005 0.005 0.000 4 4 no 0.000 0 0
1 81 GLN QG 35 no 100.0 100.0 0.199 0.199 0.000 6 4 no 0.000 0 0
1 82 VAL QG 32 no 100.0 100.0 0.076 0.076 0.000 6 2 no 0.000 0 0
1 85 SER QB 89 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 86 ASN QB 46 no 100.0 100.0 1.128 1.128 0.000 5 0 no 0.000 0 0
1 86 ASN QD 65 no 100.0 63.5 0.015 0.024 0.009 4 0 no 0.099 0 0
1 87 PRO QB 88 no 100.0 100.0 0.019 0.019 0.000 2 0 no 0.000 0 0
1 87 PRO QD 45 no 100.0 99.9 1.160 1.161 0.001 5 0 no 0.049 0 0
1 88 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QB 44 no 100.0 100.0 1.581 1.581 0.000 5 0 no 0.000 0 0
1 89 LEU QD 8 no 100.0 100.0 0.401 0.401 0.000 10 4 no 0.000 0 0
1 90 SER QB 64 no 100.0 100.0 0.303 0.303 0.000 4 0 no 0.000 0 0
1 92 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 93 ASP QB 4 no 100.0 100.0 3.781 3.782 0.000 12 5 no 0.023 0 0
1 94 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LEU QB 49 no 100.0 100.0 0.373 0.373 0.000 5 1 no 0.002 0 0
1 95 LEU QD 31 no 100.0 100.0 1.094 1.094 0.000 6 1 no 0.000 0 0
1 96 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 97 GLN QE 26 no 100.0 100.0 0.145 0.145 0.000 6 0 no 0.000 0 0
1 99 LEU QB 63 no 100.0 99.4 0.745 0.749 0.004 4 0 no 0.070 0 0
1 100 LEU QB 81 no 100.0 100.0 0.178 0.178 0.000 3 0 no 0.000 0 0
1 100 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 GLU QB 62 no 100.0 99.8 0.834 0.837 0.002 4 0 no 0.055 0 0
1 102 VAL QG 73 no 100.0 100.0 0.066 0.066 0.000 4 1 no 0.000 0 0
1 103 VAL QG 9 no 100.0 100.0 0.077 0.077 0.000 9 3 no 0.000 0 0
1 104 SER QB 85 no 100.0 100.0 0.117 0.117 0.000 2 0 no 0.000 0 0
1 106 LEU QB 30 no 100.0 100.0 1.099 1.099 0.000 6 1 no 0.000 0 0
1 106 LEU QD 34 no 100.0 100.0 0.571 0.571 0.000 6 4 no 0.000 0 0
1 107 VAL QG 2 no 100.0 100.0 0.344 0.344 0.000 12 0 no 0.000 0 0
1 108 SER QB 61 no 100.0 100.0 0.784 0.784 0.000 4 0 no 0.023 0 0
1 109 ILE QG 80 no 90.5 63.2 0.310 0.490 0.181 3 0 no 0.787 0 7
1 110 LEU QB 60 no 100.0 99.3 0.754 0.759 0.005 4 0 no 0.075 0 0
1 110 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 111 GLY QA 42 no 100.0 100.0 0.314 0.314 0.000 5 0 no 0.000 0 0
1 112 SER QB 16 no 100.0 99.9 1.502 1.504 0.002 7 0 no 0.067 0 0
1 113 SER QB 12 no 100.0 100.0 0.610 0.610 0.000 8 0 no 0.013 0 0
1 114 SER QB 59 no 100.0 97.4 0.212 0.218 0.006 4 0 no 0.158 0 0
1 115 ILE QG 79 no 100.0 99.9 3.222 3.227 0.004 3 0 no 0.083 0 0
1 116 GLY QA 15 no 100.0 99.7 0.453 0.454 0.001 7 0 no 0.065 0 0
1 119 ASN QB 41 no 100.0 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0
1 119 ASN QD 84 no 100.0 99.1 0.670 0.676 0.006 2 0 no 0.182 0 0
1 120 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 GLY QA 58 no 100.0 100.0 0.017 0.017 0.000 4 0 no 0.000 0 0
1 123 SER QB 57 no 100.0 100.0 0.780 0.780 0.000 4 0 no 0.000 0 0
1 125 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 VAL QG 11 no 100.0 100.0 1.073 1.073 0.000 8 0 no 0.000 0 0
1 131 GLY QA 55 no 100.0 100.0 0.163 0.163 0.000 4 0 no 0.000 0 0
1 132 GLN QB 54 no 100.0 100.0 0.744 0.744 0.000 4 0 no 0.000 0 0
1 132 GLN QE 98 no 100.0 98.6 0.148 0.150 0.002 2 2 no 0.088 0 0
1 133 SER QB 40 no 100.0 99.3 0.756 0.762 0.005 5 0 no 0.080 0 0
1 134 VAL QG 5 no 100.0 100.0 1.962 1.962 0.000 10 0 no 0.000 0 0
1 138 LEU QB 39 no 100.0 100.0 0.781 0.781 0.000 5 0 no 0.000 0 0
1 138 LEU QD 25 no 81.0 100.0 0.164 0.164 0.000 6 0 no 0.000 0 0
2 44 LEU QD 24 no 100.0 100.0 0.050 0.050 0.000 6 0 no 0.000 0 0
2 53 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 57 VAL QG 23 no 100.0 100.0 1.239 1.239 0.000 6 0 no 0.000 0 0
2 61 VAL QG 22 no 52.4 44.0 0.151 0.344 0.192 6 0 no 0.617 0 5
2 92 CYS QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 95 LEU QD 38 no 100.0 100.0 1.092 1.092 0.000 5 0 no 0.000 0 0
2 96 VAL QG 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 102 VAL QG 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 103 VAL QG 19 no 100.0 100.0 0.010 0.010 0.000 7 3 no 0.000 0 0
2 106 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 106 LEU QD 33 no 100.0 100.0 0.573 0.573 0.000 6 4 no 0.000 0 0
2 107 VAL QG 10 no 100.0 100.0 0.270 0.270 0.000 8 0 no 0.000 0 0
2 109 ILE QG 103 yes 100.0 100.0 0.179 0.179 0.000 1 0 no 0.000 0 0
2 110 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 111 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 112 SER QB 78 no 100.0 100.0 0.691 0.691 0.000 3 0 no 0.000 0 0
2 113 SER QB 53 no 100.0 100.0 0.346 0.346 0.000 4 0 no 0.013 0 0
2 115 ILE QG 101 no 100.0 99.9 1.687 1.688 0.001 1 0 no 0.049 0 0
2 116 GLY QA 100 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.068 0 0
2 130 VAL QG 77 no 100.0 100.0 0.966 0.966 0.000 3 0 no 0.000 0 0
2 134 VAL QG 37 no 100.0 100.0 1.739 1.739 0.000 5 0 no 0.000 0 0
2 138 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 138 LEU QD 36 no 81.0 100.0 0.152 0.152 0.000 5 0 no 0.000 0 0
stop_
save_
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