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 |
|
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629746 |
6fdt   |
34224 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fdt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_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 0.328
_Stereo_assign_list.Total_e_high_states 883.528
_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 144 no 100.0 100.0 1.284 1.284 0.000 3 0 no 0.008 0 0
1 2 PRO QD 150 no 100.0 100.0 0.484 0.485 0.000 2 0 no 0.040 0 0
1 4 MET QB 109 no 100.0 99.9 1.609 1.610 0.001 9 0 no 0.046 0 0
1 5 GLN QE 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 90 no 100.0 99.9 3.016 3.019 0.003 11 0 no 0.084 0 0
1 8 SER QB 98 no 100.0 99.9 2.584 2.585 0.001 10 0 no 0.051 0 0
1 9 GLU QB 44 no 100.0 99.9 6.367 6.371 0.005 16 1 no 0.094 0 0
1 9 GLU QG 32 no 100.0 99.9 5.501 5.505 0.004 19 5 no 0.079 0 0
1 10 LYS QD 135 no 100.0 99.9 5.297 5.301 0.004 6 5 no 0.089 0 0
1 10 LYS QE 19 no 100.0 99.8 2.287 2.292 0.005 24 8 no 0.081 0 0
1 10 LYS QG 74 no 100.0 99.9 0.201 0.201 0.000 13 7 no 0.026 0 0
1 11 ASP QB 66 no 100.0 99.9 1.711 1.713 0.001 13 0 no 0.039 0 0
1 12 ARG QD 97 no 100.0 100.0 1.366 1.366 0.000 10 0 no 0.034 0 0
1 13 GLY QA 55 no 100.0 100.0 3.666 3.667 0.001 15 4 no 0.042 0 0
1 14 ASN QB 118 no 100.0 100.0 0.992 0.992 0.000 9 3 no 0.023 0 0
1 14 ASN QD 10 no 100.0 100.0 6.455 6.456 0.001 31 17 no 0.065 0 0
1 16 PHE QB 41 no 100.0 100.0 3.574 3.574 0.000 17 1 no 0.035 0 0
1 17 PHE QB 52 no 100.0 99.9 3.929 3.931 0.003 15 3 no 0.058 0 0
1 18 LYS QE 125 no 100.0 99.9 0.839 0.840 0.001 8 4 no 0.053 0 0
1 18 LYS QG 56 no 100.0 99.8 2.035 2.039 0.004 15 5 no 0.071 0 0
1 20 GLY QA 128 no 100.0 99.3 0.186 0.188 0.001 7 0 no 0.056 0 0
1 22 TYR QB 43 no 100.0 100.0 0.270 0.270 0.000 16 0 no 0.000 0 0
1 23 GLU QB 101 no 100.0 100.0 0.383 0.383 0.000 10 2 no 0.027 0 0
1 23 GLU QG 117 no 100.0 100.0 1.651 1.651 0.000 9 2 no 0.023 0 0
1 24 ARG QB 70 no 100.0 100.0 7.640 7.641 0.001 13 2 no 0.058 0 0
1 24 ARG QD 122 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.078 0 0
1 26 ILE QG 89 no 100.0 100.0 2.803 2.803 0.000 11 0 no 0.031 0 0
1 27 GLU QB 81 no 100.0 99.9 3.363 3.367 0.004 12 0 no 0.089 0 0
1 27 GLU QG 61 no 100.0 100.0 4.894 4.896 0.002 14 0 no 0.055 0 0
1 28 CYS QB 30 no 100.0 99.9 7.107 7.110 0.004 19 3 no 0.087 0 0
1 29 TYR QB 27 no 100.0 100.0 2.010 2.011 0.001 20 4 no 0.036 0 0
1 31 ARG QB 121 no 100.0 100.0 0.839 0.839 0.000 8 2 no 0.000 0 0
1 31 ARG QD 92 no 100.0 99.0 0.443 0.448 0.004 11 2 no 0.069 0 0
1 31 ARG QG 108 no 100.0 100.0 4.222 4.223 0.001 9 0 no 0.051 0 0
1 32 GLY QA 28 no 100.0 100.0 2.900 2.900 0.000 20 8 no 0.003 0 0
1 33 ILE QG 73 no 100.0 100.0 4.363 4.365 0.002 13 5 no 0.058 0 0
1 36 ASP QB 46 no 100.0 100.0 1.469 1.469 0.000 16 3 no 0.036 0 0
1 37 GLY QA 91 no 100.0 100.0 3.111 3.111 0.000 11 1 no 0.031 0 0
1 39 ASN QB 95 no 100.0 99.8 1.266 1.268 0.002 11 4 no 0.065 0 0
1 39 ASN QD 33 no 100.0 99.8 4.469 4.476 0.007 19 10 no 0.089 0 0
1 41 LEU QB 40 no 100.0 99.8 3.117 3.122 0.005 18 11 no 0.102 0 0
1 41 LEU QD 7 no 100.0 100.0 31.188 31.192 0.003 39 18 no 0.065 0 0
1 42 LEU QB 105 no 100.0 100.0 1.945 1.945 0.000 10 4 no 0.000 0 0
1 42 LEU QD 1 no 100.0 100.0 72.570 72.576 0.006 61 26 no 0.079 0 0
1 43 PRO QB 127 no 100.0 100.0 1.695 1.695 0.000 7 0 no 0.001 0 0
1 43 PRO QD 18 no 100.0 99.9 6.733 6.740 0.007 25 5 no 0.092 0 0
1 43 PRO QG 111 no 100.0 99.9 4.553 4.556 0.003 9 1 no 0.064 0 0
1 45 ASN QD 39 no 100.0 99.8 1.330 1.332 0.002 18 10 no 0.059 0 0
1 46 ARG QB 51 no 100.0 100.0 3.061 3.061 0.000 15 2 no 0.013 0 0
1 46 ARG QD 88 no 100.0 100.0 0.211 0.211 0.000 11 0 no 0.013 0 0
1 46 ARG QG 87 no 100.0 100.0 4.442 4.442 0.000 11 0 no 0.034 0 0
1 48 MET QB 85 no 100.0 100.0 1.181 1.181 0.000 12 2 no 0.021 0 0
1 48 MET QG 69 no 100.0 100.0 3.292 3.292 0.000 13 2 no 0.017 0 0
1 50 TYR QB 20 no 100.0 100.0 4.887 4.887 0.000 23 4 no 0.007 0 0
1 51 LEU QB 36 no 100.0 99.9 2.376 2.378 0.001 18 4 no 0.041 0 0
1 51 LEU QD 8 no 100.0 100.0 32.125 32.130 0.004 38 7 no 0.059 0 0
1 52 LYS QB 86 no 100.0 100.0 5.152 5.153 0.000 11 0 no 0.030 0 0
1 52 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QE 139 no 100.0 99.9 0.732 0.733 0.000 5 1 no 0.036 0 0
1 53 ILE QG 65 no 100.0 100.0 1.680 1.680 0.000 13 0 no 0.003 0 0
1 54 GLN QB 134 no 100.0 100.0 0.885 0.885 0.000 6 2 no 0.024 0 0
1 54 GLN QE 107 no 100.0 99.8 2.263 2.267 0.004 10 6 no 0.093 0 0
1 54 GLN QG 47 no 100.0 100.0 5.646 5.648 0.003 16 4 no 0.093 0 0
1 55 LYS QB 45 no 100.0 99.8 6.830 6.843 0.013 16 2 no 0.113 0 0
1 55 LYS QG 100 no 100.0 99.6 2.759 2.769 0.010 10 1 no 0.138 0 0
1 56 TYR QB 23 no 100.0 100.0 1.662 1.662 0.000 22 5 no 0.022 0 0
1 57 GLU QB 131 no 100.0 99.9 0.752 0.752 0.001 6 1 no 0.065 0 0
1 57 GLU QG 84 no 100.0 99.9 2.630 2.631 0.001 12 2 no 0.054 0 0
1 58 GLU QB 83 no 100.0 100.0 1.309 1.309 0.000 12 1 no 0.025 0 0
1 60 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 110 no 100.0 100.0 1.044 1.044 0.000 9 1 no 0.000 0 0
1 61 LYS QG 130 no 100.0 100.0 0.962 0.962 0.000 6 0 no 0.023 0 0
1 62 ASP QB 22 no 100.0 99.9 4.258 4.261 0.002 22 0 no 0.062 0 0
1 63 CYS QB 50 no 100.0 99.9 1.622 1.623 0.001 15 1 no 0.038 0 0
1 65 GLN QE 21 no 100.0 100.0 7.562 7.565 0.003 23 14 no 0.058 0 0
1 65 GLN QG 26 no 100.0 100.0 6.829 6.832 0.003 21 7 no 0.063 0 0
1 67 ILE QG 80 no 100.0 100.0 2.132 2.132 0.000 12 0 no 0.000 0 0
1 68 LEU QB 64 no 100.0 100.0 7.510 7.512 0.003 14 7 no 0.051 0 0
1 68 LEU QD 68 no 100.0 100.0 12.238 12.239 0.001 13 1 no 0.032 0 0
1 69 LEU QB 38 no 100.0 100.0 2.497 2.497 0.000 18 6 no 0.028 0 0
1 69 LEU QD 6 no 100.0 100.0 42.234 42.236 0.002 42 15 no 0.051 0 0
1 70 ASP QB 79 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.049 0 0
1 71 GLY QA 78 no 100.0 99.8 1.671 1.675 0.004 12 0 no 0.082 0 0
1 72 SER QB 124 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.072 0 0
1 73 TYR QB 67 no 100.0 99.5 1.043 1.048 0.005 13 1 no 0.070 0 0
1 74 SER QB 17 no 100.0 99.8 4.064 4.071 0.007 26 13 no 0.099 0 0
1 75 LYS QB 35 no 100.0 99.9 3.421 3.424 0.004 18 2 no 0.067 0 0
1 75 LYS QD 116 no 100.0 100.0 3.910 3.911 0.000 9 2 no 0.033 0 0
1 75 LYS QG 82 no 100.0 99.8 1.992 1.995 0.003 12 1 no 0.070 0 0
1 77 PHE QB 37 no 100.0 100.0 4.388 4.388 0.000 18 6 no 0.003 0 0
1 79 ARG QB 115 no 100.0 100.0 3.972 3.972 0.000 9 2 no 0.021 0 0
1 79 ARG QD 62 no 100.0 100.0 2.918 2.919 0.001 14 2 no 0.048 0 0
1 79 ARG QG 77 no 100.0 99.9 4.839 4.845 0.006 12 0 no 0.070 0 0
1 80 ARG QD 76 no 100.0 100.0 2.593 2.593 0.000 12 0 no 0.020 0 0
1 81 GLY QA 31 no 100.0 99.8 1.559 1.561 0.003 19 4 no 0.052 0 0
1 84 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ARG QD 48 no 100.0 99.9 1.409 1.410 0.001 16 5 no 0.046 0 0
1 84 ARG QG 75 no 100.0 99.9 6.736 6.743 0.007 12 0 no 0.098 0 0
1 87 LEU QB 63 no 100.0 100.0 3.797 3.798 0.001 14 6 no 0.043 0 0
1 87 LEU QD 3 no 100.0 100.0 23.470 23.478 0.008 50 13 no 0.054 0 0
1 88 GLY QA 119 no 100.0 100.0 1.789 1.790 0.001 9 6 no 0.042 0 0
1 89 LYS QB 138 no 100.0 100.0 1.976 1.976 0.000 5 1 no 0.000 0 0
1 90 LEU QB 94 no 100.0 100.0 2.330 2.330 0.001 11 4 no 0.032 0 0
1 90 LEU QD 14 no 100.0 100.0 56.654 56.663 0.008 27 6 no 0.091 0 0
1 91 ASN QB 114 no 100.0 99.9 4.079 4.082 0.002 9 2 no 0.055 0 0
1 91 ASN QD 113 no 100.0 99.9 1.520 1.522 0.002 9 2 no 0.089 0 0
1 92 GLU QB 133 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.046 0 0
1 92 GLU QG 106 no 100.0 100.0 2.842 2.842 0.000 10 5 no 0.044 0 0
1 94 LYS QB 120 no 100.0 100.0 2.383 2.384 0.000 8 2 no 0.029 0 0
1 94 LYS QG 103 no 100.0 99.9 1.819 1.821 0.002 10 3 no 0.054 0 0
1 95 GLN QB 123 no 100.0 100.0 1.443 1.443 0.000 8 3 no 0.000 0 0
1 95 GLN QE 96 no 100.0 99.7 1.069 1.072 0.003 11 8 no 0.106 0 0
1 95 GLN QG 72 no 100.0 99.9 4.711 4.717 0.006 13 5 no 0.106 0 0
1 96 ASP QB 54 no 100.0 100.0 2.881 2.881 0.000 15 4 no 0.029 0 0
1 97 PHE QB 16 no 100.0 100.0 6.607 6.608 0.001 27 7 no 0.037 0 0
1 98 GLU QB 137 no 100.0 100.0 0.571 0.571 0.000 5 1 no 0.037 0 0
1 98 GLU QG 57 no 100.0 99.9 3.866 3.869 0.003 15 6 no 0.058 0 0
1 100 VAL QG 2 no 100.0 100.0 66.826 66.828 0.003 54 15 no 0.055 0 0
1 101 LEU QB 104 no 100.0 100.0 0.814 0.814 0.000 10 4 no 0.003 0 0
1 101 LEU QD 15 no 100.0 100.0 36.780 36.786 0.006 27 7 no 0.077 0 0
1 102 LEU QB 71 no 100.0 99.9 2.774 2.776 0.002 13 4 no 0.047 0 0
1 102 LEU QD 53 no 100.0 100.0 6.270 6.271 0.001 15 4 no 0.032 0 0
1 103 LEU QB 58 no 100.0 100.0 0.641 0.641 0.000 15 7 no 0.022 0 0
1 103 LEU QD 5 no 100.0 100.0 37.593 37.595 0.001 43 14 no 0.048 0 0
1 104 GLU QB 34 no 100.0 100.0 6.161 6.162 0.001 19 12 no 0.053 0 0
1 104 GLU QG 60 no 100.0 100.0 5.088 5.090 0.002 15 10 no 0.059 0 0
1 105 PRO QD 102 no 95.0 99.7 0.092 0.092 0.000 10 3 no 0.040 0 0
1 107 ASN QB 11 no 100.0 99.8 5.307 5.316 0.009 30 14 no 0.092 0 0
1 107 ASN QD 24 no 100.0 99.9 3.331 3.333 0.002 22 9 no 0.070 0 0
1 108 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 109 GLN QB 42 no 100.0 100.0 5.542 5.543 0.001 17 5 no 0.042 0 0
1 109 GLN QE 13 no 100.0 100.0 8.483 8.486 0.002 28 11 no 0.045 0 0
1 109 GLN QG 12 no 100.0 99.9 3.914 3.916 0.002 28 6 no 0.060 0 0
1 111 VAL QG 29 no 100.0 100.0 30.506 30.511 0.005 19 3 no 0.069 0 0
1 113 GLU QB 136 no 100.0 99.9 2.003 2.005 0.002 5 0 no 0.085 0 0
1 113 GLU QG 93 no 100.0 99.8 2.555 2.560 0.005 11 4 no 0.103 0 0
1 114 LEU QB 49 no 100.0 100.0 2.913 2.913 0.001 16 7 no 0.029 0 0
1 114 LEU QD 9 no 100.0 100.0 20.079 20.083 0.005 38 16 no 0.051 0 0
1 116 LYS QG 126 no 100.0 99.7 1.256 1.261 0.004 7 0 no 0.090 0 0
1 117 ILE QG 99 no 100.0 100.0 5.958 5.958 0.000 10 1 no 0.028 0 0
1 118 LYS QB 129 no 100.0 100.0 1.775 1.775 0.000 6 0 no 0.038 0 0
1 118 LYS QG 142 no 100.0 100.0 0.656 0.656 0.000 4 0 no 0.000 0 0
1 119 LYS QB 141 no 100.0 100.0 0.574 0.574 0.000 4 0 no 0.000 0 0
1 120 LYS QB 145 no 100.0 100.0 0.747 0.747 0.000 2 0 no 0.000 0 0
2 3 PRO QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
2 5 ILE QG 25 no 100.0 100.0 4.781 4.784 0.002 21 5 no 0.060 0 0
2 6 GLU QB 112 no 100.0 100.0 0.604 0.604 0.000 9 2 no 0.055 0 0
2 7 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.032 0 0
2 8 VAL QG 4 no 100.0 99.9 45.458 45.498 0.040 45 17 no 0.279 0 0
2 9 ASP QB 59 no 100.0 100.0 2.919 2.920 0.001 15 8 no 0.064 0 0
stop_
save_
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