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 |
|
|
580625 |
2mjf   |
19626 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mjf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_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 0.460
_Stereo_assign_list.Total_e_high_states 192.887
_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 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 4 MET QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 PHE QB 125 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.168 0 0
1 7 ASN QD 74 no 95.0 97.1 1.533 1.579 0.046 9 0 no 0.700 0 1
1 9 ASN QB 95 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.098 0 0
1 9 ASN QD 24 no 100.0 98.6 1.410 1.430 0.020 18 4 no 0.246 0 0
1 11 GLN QE 45 no 100.0 99.4 1.465 1.473 0.009 14 4 no 0.167 0 0
1 11 GLN QG 80 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.093 0 0
1 12 LEU QD 34 no 0.0 0.0 0.000 0.015 0.015 16 4 no 0.176 0 0
1 13 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.037 0 0
1 15 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 ILE QG 73 no 100.0 100.0 0.256 0.256 0.000 9 0 no 0.000 0 0
1 17 ARG QB 41 no 100.0 100.0 1.541 1.541 0.000 15 4 no 0.000 0 0
1 17 ARG QD 21 no 100.0 99.7 2.841 2.850 0.010 20 8 no 0.146 0 0
1 17 ARG QG 72 no 100.0 100.0 0.620 0.620 0.000 9 0 no 0.020 0 0
1 18 GLU QB 59 no 100.0 100.0 0.717 0.717 0.000 11 3 no 0.010 0 0
1 18 GLU QG 63 no 100.0 99.4 1.071 1.077 0.007 10 1 no 0.139 0 0
1 19 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 LEU QD 8 no 100.0 0.0 0.000 0.014 0.014 26 8 no 0.237 0 0
1 20 GLY QA 23 no 100.0 99.4 0.345 0.347 0.002 18 3 no 0.082 0 0
1 22 VAL QG 3 no 100.0 100.0 12.844 12.849 0.005 31 8 no 0.104 0 0
1 23 GLY QA 126 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.075 0 0
1 24 LEU QD 44 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.176 0 0
1 25 LEU QD 13 no 100.0 0.0 0.000 0.009 0.009 22 4 no 0.191 0 0
1 26 GLU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 27 TYR QB 123 no 100.0 100.0 2.393 2.394 0.001 4 0 no 0.076 0 0
1 28 GLU QB 133 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 29 LEU QB 26 no 100.0 100.0 3.292 3.293 0.001 18 6 no 0.070 0 0
1 29 LEU QD 9 no 100.0 0.0 0.000 0.008 0.008 24 6 no 0.126 0 0
1 30 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 67 no 100.0 99.4 0.782 0.787 0.005 10 4 no 0.180 0 0
1 31 GLN QE 40 no 100.0 99.7 2.563 2.572 0.009 15 4 no 0.180 0 0
1 32 GLN QB 92 no 100.0 0.0 0.000 0.014 0.014 8 4 no 0.291 0 0
1 32 GLN QE 91 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.173 0 0
1 33 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 49 no 100.0 100.0 0.104 0.104 0.000 13 2 no 0.000 0 0
1 35 ASP QB 65 no 100.0 96.7 0.158 0.163 0.005 10 2 no 0.118 0 0
1 36 VAL QG 20 no 100.0 100.0 11.424 11.429 0.004 20 4 no 0.094 0 0
1 37 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 37 LEU QD 2 no 100.0 100.0 14.743 14.747 0.004 43 11 no 0.149 0 0
1 38 PHE QB 104 no 100.0 99.9 1.656 1.659 0.002 6 0 no 0.098 0 0
2 2 ASN QD 131 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.114 0 0
2 3 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.054 0 0
2 5 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 5 LEU QD 1 no 100.0 99.9 26.572 26.606 0.033 52 17 no 0.185 0 0
2 6 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.045 0 0
2 8 LYS QB 31 no 100.0 99.0 2.117 2.138 0.021 16 2 no 0.213 0 0
2 8 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.034 0 0
2 10 PHE QB 32 no 100.0 99.9 3.025 3.028 0.003 16 4 no 0.080 0 0
2 13 ILE QG 64 no 100.0 99.9 4.073 4.075 0.002 10 2 no 0.086 0 0
2 14 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 15 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.002 0 0
2 15 GLN QE 17 no 100.0 99.9 1.658 1.659 0.002 21 7 no 0.079 0 0
2 15 GLN QG 121 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
2 16 ASN QB 57 no 100.0 99.9 9.490 9.503 0.013 11 1 no 0.185 0 0
2 16 ASN QD 36 no 100.0 99.7 1.062 1.065 0.003 16 5 no 0.106 0 0
2 17 SER QB 82 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.197 0 0
2 19 GLU QG 62 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.097 0 0
2 20 LEU QB 28 no 100.0 99.9 0.836 0.836 0.000 17 6 no 0.056 0 0
2 20 LEU QD 7 no 95.0 0.0 0.000 0.010 0.010 26 8 no 0.237 0 0
2 21 GLN QE 48 no 100.0 98.8 1.172 1.186 0.014 13 2 no 0.174 0 0
2 22 GLU QB 103 no 100.0 100.0 2.848 2.849 0.001 6 0 no 0.079 0 0
2 22 GLU QG 29 no 100.0 99.9 1.751 1.753 0.002 16 0 no 0.092 0 0
2 23 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 23 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.023 0 0
2 24 LEU QB 96 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.088 0 0
2 24 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.051 0 0
2 26 TYR QB 30 no 100.0 100.0 1.358 1.358 0.000 16 2 no 0.041 0 0
2 27 ASN QB 97 no 100.0 100.0 0.391 0.391 0.000 7 0 no 0.015 0 0
2 27 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 VAL QG 12 no 100.0 0.0 0.000 0.021 0.021 22 2 no 0.193 0 0
2 31 PHE QB 58 no 100.0 100.0 1.133 1.133 0.000 11 3 no 0.045 0 0
2 33 LEU QB 47 no 100.0 100.0 0.946 0.946 0.000 14 6 no 0.050 0 0
2 33 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.015 0 0
2 35 LYS QD 79 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.050 0 0
2 35 LYS QE 89 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.073 0 0
2 35 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
2 36 VAL QG 11 no 100.0 0.0 0.000 0.001 0.001 22 0 no 0.067 0 0
2 37 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 38 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 38 ARG QD 88 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.154 0 0
2 38 ARG QG 61 no 100.0 99.1 0.888 0.897 0.008 10 0 no 0.139 0 0
2 39 ILE QG 77 no 100.0 100.0 0.427 0.427 0.000 8 0 no 0.004 0 0
2 40 LEU QB 54 no 100.0 100.0 1.506 1.506 0.000 12 5 no 0.000 0 0
2 40 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
2 41 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
2 44 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 45 ASN QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 ASN QD 71 no 100.0 99.5 1.676 1.685 0.009 9 0 no 0.174 0 0
2 46 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
2 47 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 52 MET QG 116 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.115 0 0
2 53 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
2 54 SER QB 115 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.061 0 0
2 56 LEU QD 76 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.135 0 0
2 57 GLN QE 10 no 100.0 99.9 2.835 2.838 0.002 23 1 no 0.161 0 0
2 58 LYS QB 51 no 100.0 99.9 1.884 1.886 0.001 12 0 no 0.078 0 0
2 60 LEU QB 16 no 100.0 100.0 1.535 1.536 0.001 21 6 no 0.050 0 0
2 60 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.017 0 0
2 62 VAL QG 22 no 100.0 0.0 0.000 0.001 0.001 20 10 no 0.093 0 0
2 63 ASN QB 42 no 100.0 99.9 4.784 4.787 0.003 14 4 no 0.052 0 0
2 63 ASN QD 27 no 100.0 99.5 1.040 1.046 0.005 17 4 no 0.091 0 0
2 64 TYR QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
2 65 LEU QB 14 no 100.0 99.9 3.940 3.942 0.003 22 6 no 0.079 0 0
2 65 LEU QD 52 no 0.0 0.0 0.000 0.003 0.003 12 4 no 0.092 0 0
2 66 ASN QB 85 no 100.0 100.0 1.882 1.882 0.000 8 3 no 0.046 0 0
2 66 ASN QD 81 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.083 0 0
2 68 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 68 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.075 0 0
2 71 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 GLY QA 75 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.067 0 0
2 73 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 74 HIS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 75 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
2 76 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
2 79 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 83 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.037 0 0
2 84 GLN QE 46 no 100.0 99.9 1.990 1.992 0.002 14 6 no 0.108 0 0
2 84 GLN QG 35 no 100.0 99.9 2.420 2.424 0.004 16 5 no 0.108 0 0
2 85 ILE QG 70 no 100.0 100.0 0.679 0.679 0.000 9 0 no 0.000 0 0
2 86 LEU QB 18 no 100.0 99.7 3.095 3.105 0.011 20 4 no 0.183 0 0
2 86 LEU QD 4 no 100.0 0.0 0.000 0.004 0.004 30 16 no 0.117 0 0
2 87 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 87 LEU QD 5 no 100.0 100.0 24.104 24.109 0.004 28 9 no 0.099 0 0
2 88 ASP QB 50 no 100.0 97.4 0.324 0.333 0.009 12 0 no 0.135 0 0
2 89 LYS QB 25 no 100.0 99.9 1.446 1.447 0.001 18 5 no 0.080 0 0
2 89 LYS QD 84 no 100.0 100.0 0.278 0.278 0.000 8 3 no 0.000 0 0
2 90 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 90 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 28 12 no 0.065 0 0
2 91 ASN QD 39 no 100.0 100.0 1.305 1.305 0.000 15 2 no 0.039 0 0
2 93 VAL QG 38 no 100.0 99.9 14.202 14.217 0.015 15 0 no 0.209 0 0
2 94 LYS QG 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.161 0 0
stop_
save_
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