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 |
|
|
566578 |
2m6z   |
7125 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.832
_Stereo_assign_list.Total_e_high_states 76.165
_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 VAL QG 130 no 95.0 100.0 0.506 0.506 0.000 4 2 no 0.000 0 0
1 2 LEU QD 48 no 85.0 84.3 0.155 0.184 0.029 23 4 no 0.531 0 1
1 10 VAL QG 70 no 100.0 100.0 2.021 2.021 0.000 19 5 no 0.000 0 0
1 17 VAL QG 10 no 100.0 100.0 3.373 3.373 0.000 34 9 no 0.000 0 0
1 24 TYR QE 146 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 LEU QD 66 no 95.0 100.0 0.370 0.370 0.000 21 7 no 0.000 0 0
1 34 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 48 LEU QD 106 no 75.0 99.9 0.327 0.327 0.000 13 1 no 0.071 0 0
1 54 GLN QE 134 no 35.0 81.9 0.170 0.207 0.038 2 0 no 0.828 0 1
1 55 VAL QG 94 no 100.0 100.0 0.634 0.634 0.000 15 3 no 0.000 0 0
1 61 LYS QE 143 no 75.0 85.5 1.265 1.480 0.214 1 0 yes 1.092 1 7
1 62 VAL QG 46 no 100.0 100.0 1.067 1.067 0.000 24 10 no 0.000 0 0
1 66 LEU QD 100 no 100.0 98.9 1.712 1.730 0.018 15 4 no 0.606 0 1
1 68 ASN QD 128 no 10.0 95.8 0.011 0.012 0.000 6 2 no 0.095 0 0
1 70 VAL QG 24 no 100.0 100.0 1.156 1.156 0.000 28 2 no 0.000 0 0
1 73 VAL QG 32 no 95.0 97.4 0.048 0.049 0.001 26 4 no 0.158 0 0
1 80 LEU QD 36 no 95.0 100.0 1.226 1.227 0.000 26 8 no 0.095 0 0
1 83 LEU QD 82 no 5.0 100.0 0.001 0.001 0.000 18 6 no 0.000 0 0
1 86 LEU QD 126 no 25.0 100.0 0.022 0.022 0.000 7 4 no 0.000 0 0
1 91 LEU QD 120 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 93 VAL QG 122 no 5.0 100.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 96 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.043 0 0
1 100 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 101 LEU QB 142 no 65.0 100.0 0.143 0.143 0.000 1 0 no 0.000 0 0
1 101 LEU QD 72 no 100.0 100.0 0.904 0.904 0.000 19 6 no 0.000 0 0
1 105 LEU QD 112 no 15.0 100.0 0.039 0.039 0.000 12 3 no 0.000 0 0
1 106 LEU QD 132 no 90.0 100.0 0.760 0.760 0.000 3 0 no 0.000 0 0
1 107 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 15 1 no 0.000 0 0
1 109 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
1 113 LEU QD 42 no 40.0 100.0 0.110 0.110 0.000 24 5 no 0.000 0 0
1 121 VAL QG 60 no 100.0 98.8 1.674 1.695 0.021 21 1 no 0.638 0 1
1 125 LEU QD 124 no 5.0 100.0 0.001 0.001 0.000 8 2 no 0.000 0 0
1 129 LEU QD 114 no 80.0 100.0 0.768 0.768 0.000 10 0 no 0.000 0 0
1 132 VAL QG 65 no 100.0 100.0 0.967 0.967 0.000 21 7 no 0.000 0 0
1 135 VAL QG 116 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 136 LEU QD 90 no 55.0 100.0 0.247 0.247 0.000 16 11 no 0.000 0 0
2 1 VAL QG 28 no 90.0 100.0 0.298 0.298 0.000 28 8 no 0.040 0 0
2 3 LEU QD 2 no 80.0 99.7 0.059 0.059 0.000 48 10 no 0.058 0 0
2 11 VAL QG 12 no 15.0 100.0 0.001 0.001 0.000 31 8 no 0.000 0 0
2 14 LEU QD 6 no 95.0 100.0 0.489 0.489 0.000 36 4 no 0.007 0 0
2 18 VAL QG 20 no 85.0 72.2 0.017 0.023 0.006 29 8 no 0.485 0 0
2 19 ASN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 19 ASN QD 137 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.006 0 0
2 20 VAL QG 34 no 100.0 99.9 0.378 0.378 0.000 26 6 no 0.090 0 0
2 23 VAL QG 27 no 100.0 100.0 0.000 0.000 0.000 28 8 no 0.044 0 0
2 28 LEU QD 30 no 75.0 100.0 0.284 0.284 0.000 27 12 no 0.000 0 0
2 31 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
2 32 LEU QD 76 no 45.0 95.6 0.245 0.256 0.011 19 7 no 0.348 0 0
2 33 VAL QG 80 no 100.0 99.9 2.862 2.864 0.002 18 2 no 0.151 0 0
2 34 VAL QG 102 no 30.0 100.0 0.012 0.012 0.000 14 2 no 0.010 0 0
2 54 VAL QG 62 no 100.0 99.5 1.069 1.074 0.005 21 3 no 0.299 0 0
2 60 VAL QG 50 no 95.0 98.0 0.300 0.306 0.006 23 6 no 0.219 0 0
2 67 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
2 68 LEU QD 14 no 100.0 99.8 4.701 4.713 0.012 31 11 no 0.242 0 0
2 75 LEU QD 8 no 100.0 99.9 2.032 2.033 0.001 36 13 no 0.149 0 0
2 78 LEU QD 22 no 100.0 94.6 0.711 0.752 0.040 29 9 no 0.588 0 1
2 81 LEU QD 68 no 65.0 100.0 0.182 0.182 0.000 20 2 no 0.000 0 0
2 88 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 25 6 no 0.000 0 0
2 91 LEU QD 19 no 100.0 100.0 2.553 2.553 0.000 29 8 no 0.000 0 0
2 96 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 19 8 no 0.000 0 0
2 98 VAL QG 110 no 25.0 100.0 0.030 0.030 0.000 12 2 no 0.000 0 0
2 105 LEU QD 118 no 50.0 100.0 0.330 0.330 0.000 9 0 no 0.000 0 0
2 106 LEU QD 44 no 60.0 100.0 0.063 0.063 0.000 24 9 no 0.000 0 0
2 110 LEU QD 75 no 95.0 100.0 0.889 0.889 0.000 19 7 no 0.000 0 0
2 111 VAL QG 104 no 5.0 100.0 0.001 0.001 0.000 14 4 no 0.000 0 0
2 113 VAL QG 54 no 15.0 88.2 0.013 0.014 0.002 22 3 no 0.162 0 0
2 114 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
2 126 VAL QG 16 no 95.0 19.5 0.001 0.007 0.006 30 4 no 0.302 0 0
2 133 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 26 11 no 0.000 0 0
2 134 VAL QG 56 no 100.0 99.3 0.448 0.452 0.003 22 7 no 0.179 0 0
2 137 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 22 3 no 0.000 0 0
2 141 LEU QD 4 no 60.0 100.0 0.023 0.023 0.000 38 6 no 0.000 0 0
3 1 VAL QG 129 no 95.0 100.0 0.506 0.506 0.000 4 2 no 0.000 0 0
3 2 LEU QD 47 no 85.0 84.2 0.155 0.184 0.029 23 4 no 0.534 0 1
3 10 VAL QG 69 no 100.0 100.0 2.017 2.017 0.000 19 5 no 0.000 0 0
3 17 VAL QG 9 no 100.0 100.0 3.374 3.374 0.000 34 9 no 0.000 0 0
3 24 TYR QE 145 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 29 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 29 LEU QD 64 no 95.0 100.0 0.368 0.368 0.000 21 7 no 0.000 0 0
3 34 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
3 48 LEU QD 105 no 75.0 99.9 0.327 0.327 0.000 13 1 no 0.071 0 0
3 54 GLN QE 133 no 35.0 81.9 0.170 0.207 0.037 2 0 no 0.826 0 1
3 55 VAL QG 93 no 100.0 100.0 0.634 0.634 0.000 15 3 no 0.000 0 0
3 61 LYS QE 140 no 75.0 85.6 1.265 1.479 0.213 1 0 yes 1.091 1 7
3 62 VAL QG 45 no 100.0 100.0 1.067 1.067 0.000 24 10 no 0.000 0 0
3 66 LEU QD 97 no 100.0 98.9 1.716 1.735 0.019 15 4 no 0.607 0 1
3 68 ASN QD 127 no 10.0 99.7 0.012 0.012 0.000 6 2 no 0.028 0 0
3 70 VAL QG 23 no 100.0 100.0 1.155 1.155 0.000 28 2 no 0.000 0 0
3 73 VAL QG 31 no 95.0 97.3 0.047 0.049 0.001 26 4 no 0.159 0 0
3 80 LEU QD 35 no 95.0 100.0 1.232 1.232 0.000 26 8 no 0.028 0 0
3 83 LEU QD 81 no 5.0 100.0 0.001 0.001 0.000 18 6 no 0.000 0 0
3 86 LEU QD 125 no 25.0 100.0 0.023 0.023 0.000 7 4 no 0.000 0 0
3 91 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
3 93 VAL QG 121 no 5.0 100.0 0.000 0.000 0.000 8 1 no 0.000 0 0
3 96 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.043 0 0
3 100 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
3 101 LEU QB 139 no 65.0 100.0 0.144 0.144 0.000 1 0 no 0.000 0 0
3 101 LEU QD 71 no 100.0 100.0 0.903 0.903 0.000 19 6 no 0.000 0 0
3 105 LEU QD 111 no 15.0 100.0 0.039 0.039 0.000 12 3 no 0.000 0 0
3 106 LEU QD 131 no 90.0 100.0 0.760 0.760 0.000 3 0 no 0.000 0 0
3 107 VAL QG 91 no 100.0 0.0 0.000 0.000 0.000 15 1 no 0.000 0 0
3 109 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0
3 113 LEU QD 41 no 40.0 100.0 0.110 0.110 0.000 24 5 no 0.000 0 0
3 121 VAL QG 59 no 100.0 98.8 1.673 1.694 0.021 21 1 no 0.638 0 1
3 125 LEU QD 123 no 5.0 100.0 0.001 0.001 0.000 8 2 no 0.000 0 0
3 129 LEU QD 113 no 80.0 100.0 0.767 0.767 0.000 10 0 no 0.000 0 0
3 132 VAL QG 63 no 100.0 100.0 0.966 0.966 0.000 21 7 no 0.000 0 0
3 135 VAL QG 115 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
3 136 LEU QD 89 no 55.0 100.0 0.247 0.247 0.000 16 11 no 0.000 0 0
4 1 VAL QG 26 no 90.0 100.0 0.297 0.297 0.000 28 8 no 0.040 0 0
4 3 LEU QD 1 no 80.0 99.7 0.059 0.059 0.000 48 10 no 0.055 0 0
4 11 VAL QG 11 no 15.0 100.0 0.001 0.001 0.000 31 8 no 0.000 0 0
4 14 LEU QD 5 no 95.0 100.0 0.487 0.487 0.000 36 4 no 0.009 0 0
4 18 VAL QG 18 no 85.0 72.4 0.017 0.024 0.007 29 8 no 0.488 0 0
4 19 ASN QB 136 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
4 19 ASN QD 135 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.006 0 0
4 20 VAL QG 33 no 100.0 99.9 0.377 0.378 0.000 26 6 no 0.087 0 0
4 23 VAL QG 25 no 100.0 100.0 0.000 0.000 0.000 28 8 no 0.023 0 0
4 28 LEU QD 29 no 75.0 100.0 0.285 0.285 0.000 27 12 no 0.000 0 0
4 31 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
4 32 LEU QD 74 no 45.0 95.7 0.247 0.258 0.011 19 7 no 0.346 0 0
4 33 VAL QG 79 no 100.0 99.9 2.859 2.861 0.002 18 2 no 0.146 0 0
4 34 VAL QG 101 no 30.0 99.9 0.012 0.012 0.000 14 2 no 0.014 0 0
4 54 VAL QG 61 no 100.0 99.5 1.069 1.074 0.005 21 3 no 0.301 0 0
4 60 VAL QG 49 no 95.0 98.1 0.299 0.305 0.006 23 6 no 0.215 0 0
4 67 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.000 0 0
4 68 LEU QD 13 no 100.0 99.8 4.695 4.706 0.012 31 11 no 0.245 0 0
4 75 LEU QD 7 no 100.0 99.9 2.033 2.034 0.001 36 13 no 0.148 0 0
4 78 LEU QD 21 no 100.0 94.6 0.711 0.751 0.040 29 9 no 0.590 0 1
4 81 LEU QD 67 no 65.0 100.0 0.183 0.183 0.000 20 2 no 0.000 0 0
4 88 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 25 6 no 0.000 0 0
4 91 LEU QD 17 no 100.0 100.0 2.556 2.556 0.000 29 8 no 0.000 0 0
4 96 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 19 8 no 0.000 0 0
4 98 VAL QG 109 no 25.0 100.0 0.030 0.030 0.000 12 2 no 0.000 0 0
4 105 LEU QD 117 no 50.0 100.0 0.329 0.329 0.000 9 0 no 0.000 0 0
4 106 LEU QD 43 no 65.0 100.0 0.062 0.062 0.000 24 9 no 0.000 0 0
4 110 LEU QD 73 no 95.0 100.0 0.891 0.891 0.000 19 7 no 0.000 0 0
4 111 VAL QG 103 no 5.0 100.0 0.001 0.001 0.000 14 4 no 0.000 0 0
4 113 VAL QG 52 no 15.0 88.3 0.013 0.014 0.002 22 3 no 0.160 0 0
4 114 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
4 126 VAL QG 15 no 95.0 21.1 0.001 0.007 0.005 30 4 no 0.304 0 0
4 133 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 26 11 no 0.000 0 0
4 134 VAL QG 55 no 100.0 99.3 0.449 0.452 0.003 22 7 no 0.178 0 0
4 137 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 22 3 no 0.000 0 0
4 141 LEU QD 3 no 60.0 100.0 0.023 0.023 0.000 38 6 no 0.000 0 0
stop_
save_
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