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 |
|
|
597984 |
2n97   |
25883 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n97
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 8.1
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 10.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 180.203
_Stereo_assign_list.Total_e_high_states 396.861
_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
2 1 GLY QA 90 no 100.0 96.1 0.444 0.462 0.018 4 0 no 0.205 0 0
2 2 LEU QB 69 no 100.0 33.8 0.008 0.025 0.017 6 0 no 0.190 0 0
2 2 LEU QD 16 no 90.0 98.3 1.814 1.846 0.032 16 3 no 0.393 0 0
2 3 TYR QB 25 no 100.0 100.0 0.694 0.694 0.000 12 1 no 0.049 0 0
2 4 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 5 SER QB 82 no 90.0 97.2 0.527 0.542 0.015 5 1 no 0.347 0 0
2 6 LEU QB 31 no 100.0 97.1 1.466 1.509 0.043 12 9 no 0.192 0 0
2 6 LEU QD 7 no 100.0 85.0 1.979 2.327 0.349 22 15 no 0.355 0 0
2 7 PRO QB 65 yes 100.0 75.5 0.306 0.405 0.099 7 4 no 0.355 0 0
2 7 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
2 7 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 8 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 PRO QD 117 no 100.0 100.0 0.396 0.396 0.000 2 1 no 0.000 0 0
2 8 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 10 LYS QB 43 no 100.0 100.0 0.040 0.040 0.000 9 5 no 0.000 0 0
2 10 LYS QD 102 no 100.0 97.0 7.679 7.918 0.239 3 1 no 0.636 0 3
2 10 LYS QG 66 no 0.0 0.0 0.000 0.043 0.043 7 5 no 0.273 0 0
2 11 ARG QB 89 no 100.0 0.0 0.000 0.072 0.072 4 0 no 0.286 0 0
2 11 ARG QD 80 no 100.0 0.0 0.000 0.031 0.031 5 1 no 0.322 0 0
2 11 ARG QG 64 no 10.0 100.0 0.033 0.033 0.000 7 4 no 0.000 0 0
2 12 GLU QB 77 no 100.0 93.2 0.362 0.388 0.026 5 0 no 0.277 0 0
2 12 GLU QG 122 no 80.0 94.6 0.059 0.062 0.003 1 0 no 0.173 0 0
2 13 GLU QB 62 no 100.0 96.3 3.617 3.755 0.138 7 3 no 0.636 0 2
2 13 GLU QG 73 no 100.0 0.0 0.000 0.106 0.106 6 2 no 0.503 0 1
2 14 VAL QG 12 no 100.0 92.0 4.765 5.178 0.413 18 7 no 0.477 0 0
2 15 GLU QB 23 no 100.0 63.8 16.045 25.164 9.120 13 5 yes 2.327 20 22
2 15 GLU QG 57 yes 90.0 93.2 0.210 0.225 0.015 8 6 no 0.282 0 0
2 16 LYS QB 79 no 70.0 29.9 0.019 0.062 0.043 5 1 no 0.397 0 0
2 16 LYS QE 124 no 100.0 99.6 1.511 1.518 0.007 1 1 no 0.217 0 0
2 16 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 LEU QB 55 no 20.0 17.4 0.003 0.018 0.015 8 3 no 0.344 0 0
2 17 LEU QD 42 no 100.0 99.2 2.788 2.810 0.022 9 4 no 0.345 0 0
2 18 LEU QB 36 no 100.0 100.0 0.038 0.038 0.000 10 5 no 0.000 0 0
2 18 LEU QD 15 no 100.0 23.8 8.825 37.120 28.295 16 3 yes 3.381 40 50
2 19 ASN QB 28 no 90.0 30.9 0.066 0.215 0.149 12 4 no 0.625 0 1
2 19 ASN QD 104 no 50.0 4.6 3.086 67.065 63.979 3 3 yes 6.649 20 20
2 20 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 21 SER QB 54 no 90.0 76.0 3.839 5.053 1.214 8 3 yes 1.262 2 12
2 23 GLY QA 76 no 20.0 83.9 0.048 0.057 0.009 5 0 no 0.239 0 0
2 24 ASP QB 56 no 100.0 96.7 2.839 2.936 0.097 8 4 no 0.505 0 1
2 27 ARG QB 41 no 100.0 37.7 0.050 0.133 0.083 9 4 no 0.505 0 1
2 27 ARG QD 27 no 100.0 96.6 0.087 0.090 0.003 12 3 no 0.163 0 0
2 27 ARG QG 53 no 80.0 92.9 0.185 0.199 0.014 8 3 no 0.375 0 0
2 28 HIS QB 32 no 100.0 95.5 0.301 0.316 0.014 11 0 no 0.227 0 0
2 29 LEU QB 21 no 60.0 12.6 0.051 0.403 0.353 13 2 yes 0.685 0 8
2 29 LEU QD 2 no 100.0 100.0 12.157 12.160 0.003 40 17 no 0.120 0 0
2 31 GLY QA 24 no 100.0 16.9 0.002 0.011 0.009 12 0 no 0.177 0 0
2 32 GLU QB 33 no 100.0 93.2 4.472 4.797 0.326 11 3 no 0.000 0 0
2 32 GLU QG 49 no 100.0 100.0 0.692 0.692 0.000 8 1 no 0.000 0 0
2 33 LEU QB 11 no 100.0 100.0 1.261 1.261 0.000 18 5 no 0.000 0 0
2 33 LEU QD 1 no 100.0 98.5 6.231 6.327 0.096 50 17 no 0.395 0 0
2 34 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 35 TYR QB 10 yes 100.0 100.0 0.307 0.307 0.000 19 5 no 0.000 0 0
2 36 GLN QB 48 no 100.0 92.5 0.639 0.691 0.052 8 1 no 0.687 0 1
2 36 GLN QE 123 no 100.0 97.1 0.122 0.126 0.004 1 1 no 0.192 0 0
2 36 GLN QG 91 no 80.0 84.4 0.072 0.085 0.013 4 1 no 0.221 0 0
2 37 PRO QB 98 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.046 0 0
2 37 PRO QD 116 no 100.0 99.1 0.225 0.227 0.002 2 1 no 0.140 0 0
2 37 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 38 GLU QG 97 yes 100.0 100.0 0.652 0.652 0.000 3 0 no 0.038 0 0
2 39 HIS QB 37 no 10.0 46.4 0.000 0.000 0.000 9 1 no 0.018 0 0
2 40 ILE QG 8 no 10.0 39.1 0.029 0.074 0.045 20 4 no 0.598 0 1
2 41 ASP QB 47 no 100.0 89.6 4.781 5.336 0.555 8 1 yes 1.053 1 9
2 42 SER QB 75 no 90.0 95.6 0.206 0.215 0.010 5 0 no 0.309 0 0
2 43 PHE QB 68 no 100.0 100.0 0.052 0.052 0.000 6 0 no 0.000 0 0
2 45 HIS QB 86 no 50.0 100.0 0.373 0.373 0.000 4 0 no 0.000 0 0
2 46 GLU QB 26 no 10.0 35.0 0.113 0.323 0.210 12 3 yes 1.174 1 1
2 46 GLU QG 40 no 100.0 16.4 13.130 80.195 67.065 9 3 yes 7.628 20 20
2 48 CYS QB 52 yes 100.0 98.2 0.197 0.201 0.004 8 2 no 0.118 0 0
2 49 PRO QB 38 no 100.0 99.8 1.309 1.311 0.002 9 2 no 0.068 0 0
2 49 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 49 PRO QG 72 no 100.0 99.5 0.410 0.411 0.002 6 1 no 0.063 0 0
2 50 VAL QG 3 no 100.0 93.2 6.893 7.394 0.501 32 17 yes 0.777 0 10
2 51 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 51 ARG QD 118 no 90.0 100.0 0.242 0.242 0.000 2 2 no 0.000 0 0
2 51 ARG QG 61 no 100.0 94.6 5.677 6.003 0.326 7 3 no 0.391 0 0
2 53 LEU QB 71 yes 100.0 100.0 0.170 0.170 0.000 6 1 no 0.000 0 0
2 53 LEU QD 4 no 100.0 97.7 12.613 12.914 0.300 29 7 no 0.709 0 4
2 54 LEU QB 60 no 100.0 100.0 0.034 0.034 0.000 7 1 no 0.000 0 0
2 54 LEU QD 13 no 100.0 99.9 13.893 13.912 0.019 18 8 no 0.275 0 0
2 56 SER QB 67 no 70.0 94.3 1.720 1.823 0.104 6 0 no 0.663 0 3
2 57 TRP QB 46 no 100.0 0.0 0.000 0.002 0.002 8 1 no 0.138 0 0
2 60 GLN QB 14 no 100.0 91.5 0.135 0.148 0.013 16 2 no 0.225 0 0
2 60 GLN QE 45 no 100.0 9.4 0.186 1.986 1.800 8 1 yes 1.295 8 18
2 60 GLN QG 44 yes 100.0 100.0 0.518 0.518 0.000 8 1 no 0.000 0 0
2 61 ASP QB 51 no 100.0 73.9 4.610 6.235 1.626 8 2 yes 1.602 9 10
2 62 SER QB 111 no 20.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
2 65 LEU QB 58 no 90.0 98.0 0.056 0.057 0.001 7 0 no 0.082 0 0
2 65 LEU QD 18 no 40.0 100.0 1.006 1.006 0.000 16 7 no 0.000 0 0
2 66 ASP QB 85 no 70.0 89.4 0.455 0.509 0.054 4 0 no 0.534 0 1
2 68 LEU QB 20 yes 100.0 48.7 0.273 0.560 0.288 14 3 yes 0.596 0 8
2 68 LEU QD 5 no 100.0 100.0 2.080 2.081 0.001 25 10 no 0.060 0 0
2 69 LEU QB 83 no 100.0 100.0 0.033 0.033 0.000 5 2 no 0.000 0 0
2 69 LEU QD 29 no 100.0 99.3 10.116 10.186 0.070 12 5 no 0.341 0 0
2 72 LEU QB 34 no 100.0 48.9 0.029 0.060 0.031 11 4 no 0.208 0 0
2 72 LEU QD 17 no 100.0 100.0 0.343 0.343 0.000 16 6 no 0.000 0 0
2 73 ARG QB 121 no 90.0 99.9 1.320 1.322 0.002 1 0 no 0.134 0 0
2 73 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 73 ARG QG 92 no 90.0 90.0 0.664 0.738 0.074 4 3 no 0.481 0 0
2 74 ARG QB 59 no 100.0 100.0 0.046 0.046 0.000 7 1 no 0.000 0 0
2 74 ARG QD 115 no 100.0 95.3 1.486 1.559 0.073 2 1 no 0.481 0 0
2 74 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 75 ILE QG 50 yes 100.0 100.0 0.215 0.215 0.000 8 2 no 0.000 0 0
2 76 GLN QB 109 no 100.0 97.2 0.407 0.419 0.012 2 0 no 0.146 0 0
2 76 GLN QG 108 no 100.0 100.0 1.556 1.556 0.000 2 0 no 0.000 0 0
2 77 ARG QB 70 yes 100.0 100.0 0.136 0.136 0.000 6 1 no 0.000 0 0
2 77 ARG QD 96 no 30.0 98.4 0.409 0.416 0.007 3 0 no 0.186 0 0
2 77 ARG QG 39 no 100.0 100.0 1.520 1.520 0.000 9 3 no 0.000 0 0
2 79 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 80 LEU QB 35 no 80.0 99.9 0.072 0.072 0.000 11 5 no 0.345 0 0
2 80 LEU QD 9 no 100.0 95.6 7.039 7.363 0.324 20 10 no 0.962 0 4
2 81 VAL QG 6 no 100.0 90.2 1.627 1.804 0.177 23 12 no 0.531 0 1
2 82 GLU QB 95 no 100.0 99.9 0.486 0.487 0.000 3 0 no 0.069 0 0
2 82 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 83 SER QB 63 no 100.0 99.8 0.823 0.825 0.001 7 4 no 0.069 0 0
2 84 LEU QB 22 no 100.0 92.9 1.850 1.991 0.142 13 5 no 0.454 0 0
2 84 LEU QD 19 no 100.0 97.8 21.360 21.840 0.480 16 9 no 0.584 0 5
2 85 CYS QB 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 86 SER QB 93 no 100.0 100.0 0.226 0.226 0.000 3 0 no 0.000 0 0
2 87 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 87 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 88 SER QB 100 no 100.0 98.2 2.273 2.315 0.041 3 1 no 0.359 0 0
2 92 SER QB 105 no 20.0 63.0 0.444 0.704 0.261 2 0 yes 1.403 1 2
stop_
save_
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