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 |
|
|
651171 |
6vga   |
30707 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vga
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 17.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.912
_Stereo_assign_list.Total_e_high_states 78.949
_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 21 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 21 MET QG 38 yes 75.0 48.8 0.129 0.264 0.135 15 11 no 0.472 0 0
1 22 ARG QB 25 no 15.0 91.4 0.035 0.038 0.003 18 11 no 0.025 0 0
1 22 ARG QD 41 no 20.0 1.1 0.019 1.736 1.717 15 15 no 0.034 0 0
1 22 ARG QG 75 no 25.0 11.7 0.051 0.432 0.381 11 10 no 0.356 0 0
1 23 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 20 11 no 0.000 0 0
1 23 LEU QD 3 no 70.0 36.1 0.499 1.384 0.885 39 19 yes 1.805 6 12
1 24 VAL QG 115 no 100.0 99.8 2.970 2.977 0.006 5 1 no 0.356 0 0
1 25 VAL QG 7 no 100.0 99.7 1.325 1.328 0.004 34 9 no 0.050 0 0
1 26 LEU QB 32 yes 100.0 99.6 1.333 1.339 0.006 16 4 no 0.000 0 0
1 26 LEU QD 12 no 80.0 63.3 1.774 2.801 1.027 25 4 yes 1.532 8 18
1 27 ILE QG 43 no 45.0 42.0 0.327 0.778 0.451 14 1 yes 1.558 8 12
1 28 VAL QG 11 yes 90.0 42.8 0.135 0.316 0.181 25 3 no 0.938 0 1
1 29 SER QB 49 no 40.0 37.1 0.019 0.051 0.032 13 2 no 0.369 0 0
1 30 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 65 no 65.0 94.4 0.755 0.800 0.045 12 6 no 0.944 0 5
1 32 LYS QB 127 no 25.0 10.7 0.019 0.177 0.158 3 0 no 0.783 0 5
1 33 LYS QB 104 yes 90.0 77.6 0.225 0.290 0.065 6 0 no 0.820 0 2
1 34 LEU QB 16 no 60.0 45.6 0.062 0.136 0.074 22 8 no 0.944 0 4
1 34 LEU QD 6 no 65.0 2.5 0.071 2.864 2.793 34 9 yes 2.487 17 34
1 35 ILE QG 48 no 30.0 76.5 0.051 0.067 0.016 13 2 no 0.369 0 0
1 36 GLU QB 58 no 95.0 57.5 0.128 0.222 0.094 12 0 yes 1.352 1 1
1 36 GLU QG 126 no 60.0 68.0 0.192 0.282 0.090 3 0 yes 1.427 2 5
1 37 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 37 GLU QG 97 no 20.0 97.9 0.078 0.079 0.002 7 1 no 0.183 0 0
1 39 ARG QB 15 no 45.0 17.7 0.048 0.269 0.221 22 6 no 0.174 0 0
1 39 ARG QD 67 no 75.0 13.9 0.023 0.168 0.145 12 8 no 0.669 0 3
1 39 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 40 LYS QB 53 no 100.0 95.4 0.407 0.427 0.020 13 5 no 0.524 0 1
1 40 LYS QE 140 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 LYS QG 85 no 65.0 43.5 0.529 1.218 0.689 9 2 yes 1.669 12 13
1 41 MET QB 34 no 55.0 89.6 0.081 0.091 0.009 15 4 no 0.383 0 0
1 41 MET QG 14 yes 85.0 98.7 1.303 1.321 0.018 24 6 no 0.524 0 1
1 43 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 43 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 LYS QB 88 no 30.0 98.1 0.581 0.591 0.011 8 0 no 0.309 0 0
1 46 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 46 ASN QD 124 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 47 LEU QB 30 no 20.0 94.7 0.007 0.007 0.000 16 4 no 0.053 0 0
1 47 LEU QD 21 no 70.0 69.1 0.391 0.566 0.175 19 8 yes 1.242 5 11
1 48 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 48 GLU QG 96 no 40.0 29.9 0.203 0.679 0.476 7 1 no 0.605 0 2
1 49 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 21 4 no 0.000 0 0
1 49 LEU QD 4 no 60.0 33.3 0.952 2.854 1.902 37 8 yes 1.525 6 21
1 50 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 52 VAL QG 13 no 85.0 79.6 14.722 18.485 3.763 25 9 yes 2.651 9 15
1 53 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 53 PRO QD 22 no 65.0 97.0 0.080 0.083 0.003 19 10 no 0.394 0 0
1 53 PRO QG 79 no 95.0 89.5 1.426 1.594 0.168 10 7 no 0.286 0 0
1 54 GLY QA 64 no 20.0 26.0 0.338 1.301 0.963 12 4 yes 1.029 1 2
1 55 SER QB 69 no 35.0 14.8 0.139 0.939 0.800 11 2 no 0.690 0 7
1 56 PRO QB 29 no 70.0 52.9 1.055 1.994 0.939 16 2 yes 1.897 9 10
1 56 PRO QD 92 yes 90.0 99.2 0.327 0.330 0.003 8 5 no 0.206 0 0
1 56 PRO QG 132 yes 100.0 99.9 0.184 0.184 0.000 3 2 no 0.047 0 0
1 60 ILE QG 113 no 70.0 75.0 0.020 0.026 0.007 5 0 no 0.726 0 1
1 61 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 61 ARG QD 109 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 61 ARG QG 52 yes 95.0 77.4 1.489 1.923 0.434 13 4 yes 1.599 5 6
1 62 LEU QB 19 yes 100.0 100.0 0.110 0.110 0.000 19 5 no 0.000 0 0
1 62 LEU QD 20 no 25.0 88.0 0.176 0.200 0.024 19 6 no 0.419 0 0
1 64 GLN QB 87 no 60.0 41.5 0.307 0.740 0.433 9 3 no 0.926 0 4
1 64 GLN QE 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 65 GLU QB 59 no 40.0 63.6 0.080 0.126 0.046 12 2 no 0.403 0 0
1 66 ILE QG 47 no 95.0 92.9 0.080 0.086 0.006 13 1 no 0.875 0 1
1 68 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 68 GLU QG 71 no 50.0 24.7 0.082 0.332 0.250 11 3 yes 1.082 1 8
1 69 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 69 LYS QE 138 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.325 0 0
1 69 LYS QG 106 no 80.0 68.2 0.036 0.053 0.017 6 1 no 0.368 0 0
1 71 PRO QB 91 no 95.0 100.0 0.223 0.223 0.000 8 4 no 0.000 0 0
1 71 PRO QD 72 no 40.0 23.6 0.086 0.365 0.279 11 6 yes 1.639 3 3
1 71 PRO QG 107 no 75.0 66.2 0.181 0.273 0.092 6 2 no 0.628 0 5
1 72 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0
1 73 PRO QB 55 no 70.0 100.0 0.437 0.437 0.000 13 7 no 0.026 0 0
1 73 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 17 15 no 0.000 0 0
1 73 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 74 VAL QG 1 no 55.0 30.5 0.874 2.862 1.988 42 7 yes 2.501 9 19
1 75 LYS QB 129 no 90.0 14.9 0.047 0.315 0.268 3 1 no 0.000 0 0
1 75 LYS QG 105 no 100.0 63.3 0.063 0.100 0.037 6 1 no 0.254 0 0
1 76 VAL QG 10 no 65.0 41.5 0.067 0.160 0.094 25 1 no 0.875 0 2
1 77 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 LEU QD 5 no 85.0 84.0 4.294 5.110 0.816 37 25 yes 1.774 3 18
1 78 VAL QG 94 yes 90.0 90.1 0.478 0.530 0.052 7 0 no 0.880 0 1
1 79 LEU QB 35 yes 100.0 97.1 1.028 1.059 0.031 15 6 no 0.036 0 0
1 79 LEU QD 63 no 35.0 13.8 0.128 0.932 0.804 12 4 yes 1.584 9 14
1 80 ILE QG 103 no 10.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 82 GLY QA 122 no 20.0 97.0 0.029 0.030 0.001 4 0 no 0.128 0 0
1 83 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 85 ASP QB 37 yes 85.0 95.5 0.491 0.514 0.023 15 9 no 0.532 0 1
1 86 PRO QB 54 no 100.0 100.0 0.000 0.000 0.000 13 6 no 0.003 0 0
1 86 PRO QD 9 no 10.0 30.6 0.000 0.000 0.000 26 18 no 0.010 0 0
1 86 PRO QG 27 no 100.0 0.0 0.000 0.000 0.000 17 10 no 0.000 0 0
1 87 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 88 GLU QB 118 no 95.0 94.4 0.388 0.411 0.023 5 2 no 0.532 0 1
1 88 GLU QG 117 no 25.0 100.0 0.015 0.015 0.000 5 2 no 0.000 0 0
1 89 LYS QB 102 no 15.0 100.0 0.027 0.027 0.000 6 0 no 0.000 0 0
1 91 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 LYS QB 60 no 20.0 21.8 0.032 0.147 0.115 12 3 no 0.786 0 6
1 93 LYS QG 50 no 65.0 46.4 0.376 0.810 0.434 13 3 yes 1.326 7 16
1 94 LYS QB 125 no 95.0 88.0 0.064 0.072 0.009 3 0 no 0.498 0 0
1 97 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLU QG 121 no 75.0 78.8 0.002 0.002 0.000 4 0 no 0.202 0 0
1 98 GLU QB 101 no 60.0 87.6 0.531 0.606 0.075 6 0 no 0.691 0 3
1 100 ARG QB 86 no 85.0 16.9 0.037 0.222 0.185 9 3 yes 1.490 2 3
1 100 ARG QD 73 no 80.0 24.1 0.004 0.017 0.013 11 7 no 0.426 0 0
1 100 ARG QG 62 no 100.0 100.0 0.002 0.002 0.000 12 4 no 0.185 0 0
1 101 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 TRP QB 98 no 5.0 94.6 0.002 0.002 0.000 7 2 no 0.000 0 0
1 103 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 103 ASN QD 139 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 104 VAL QG 8 no 90.0 96.2 3.413 3.547 0.134 31 2 yes 1.150 1 3
1 105 ARG QB 45 no 15.0 64.9 0.010 0.016 0.005 14 7 no 0.000 0 0
1 105 ARG QD 80 no 95.0 77.1 0.063 0.082 0.019 10 9 no 0.444 0 0
1 105 ARG QG 119 no 10.0 25.3 0.022 0.088 0.066 5 4 no 0.000 0 0
1 106 VAL QG 46 no 55.0 37.0 0.435 1.177 0.742 13 0 yes 1.654 6 9
1 107 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0
1 107 ARG QD 40 no 30.0 36.8 0.032 0.086 0.054 15 14 no 0.906 0 1
1 107 ARG QG 39 no 10.0 18.3 0.018 0.099 0.081 15 14 no 0.366 0 0
1 109 VAL QG 2 no 25.0 6.4 0.046 0.720 0.674 41 8 yes 1.324 3 17
1 111 SER QB 84 no 30.0 87.1 0.006 0.007 0.001 9 2 no 0.134 0 0
1 112 PRO QB 51 no 90.0 99.3 0.156 0.157 0.001 13 4 no 0.056 0 0
1 112 PRO QD 74 yes 100.0 74.5 0.734 0.986 0.252 11 9 no 0.000 0 0
1 112 PRO QG 66 no 35.0 90.9 0.010 0.011 0.001 12 7 no 0.134 0 0
1 113 ASP QB 82 no 85.0 51.2 0.077 0.151 0.074 9 1 yes 1.592 1 2
1 114 GLU QB 24 no 35.0 99.1 0.190 0.192 0.002 18 5 no 0.154 0 0
1 114 GLU QG 83 no 35.0 30.1 0.065 0.216 0.151 9 2 no 0.025 0 0
1 116 LYS QB 111 yes 90.0 96.4 0.111 0.115 0.004 5 0 no 0.256 0 0
1 117 ARG QB 70 no 20.0 100.0 0.059 0.059 0.000 11 3 no 0.000 0 0
1 117 ARG QD 26 no 75.0 66.0 0.010 0.016 0.005 17 10 no 0.398 0 0
1 117 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.000 0 0
1 118 TRP QB 116 no 55.0 100.0 0.117 0.117 0.000 5 2 no 0.000 0 0
1 119 ILE QG 61 no 15.0 41.5 0.078 0.187 0.110 12 4 no 0.613 0 1
1 120 LYS QB 44 no 5.0 28.5 0.012 0.041 0.029 14 4 no 0.762 0 1
1 120 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 121 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 122 PHE QB 23 no 80.0 76.7 0.059 0.076 0.018 18 5 no 0.750 0 1
1 123 SER QB 33 no 60.0 4.5 0.022 0.488 0.466 16 6 no 0.786 0 3
1 124 GLU QB 120 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 124 GLU QG 110 no 10.0 67.6 0.002 0.003 0.001 5 0 no 0.103 0 0
1 125 GLU QB 137 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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