NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444230 |
2kgj   |
16211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kgj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 16.1
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 17.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 29.594
_Stereo_assign_list.Total_e_high_states 207.073
_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 GLN QB 83 no 60.0 71.8 0.695 0.967 0.272 6 2 yes 1.066 2 6
1 2 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 3 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 PRO QD 56 yes 90.0 40.7 0.676 1.661 0.986 10 1 yes 1.490 4 6
1 3 PRO QG 97 no 90.0 57.6 0.007 0.011 0.005 2 1 no 0.097 0 0
1 4 GLN QB 64 no 100.0 95.5 0.553 0.579 0.026 9 3 no 0.178 0 0
1 4 GLN QE 63 no 90.0 55.9 0.015 0.028 0.012 9 3 no 0.190 0 0
1 5 ARG QB 22 yes 80.0 46.8 0.649 1.386 0.737 18 11 yes 1.147 4 6
1 5 ARG QD 82 no 80.0 47.4 0.402 0.850 0.447 6 1 no 0.302 0 0
1 5 ARG QG 58 no 70.0 94.3 0.024 0.025 0.001 10 6 no 0.089 0 0
1 7 ARG QB 55 no 100.0 40.4 0.032 0.079 0.047 11 7 no 0.247 0 0
1 7 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 7 ARG QG 25 no 100.0 100.0 0.007 0.007 0.000 17 3 no 0.203 0 0
1 8 TYR QB 16 no 100.0 62.3 0.311 0.499 0.188 19 7 no 0.093 0 0
1 9 SER QB 12 yes 100.0 99.5 0.696 0.700 0.004 21 8 no 0.174 0 0
1 10 ILE QG 45 no 60.0 87.0 0.023 0.027 0.003 13 5 no 0.163 0 0
1 11 ILE QG 9 yes 100.0 94.8 7.577 7.989 0.412 27 9 no 0.205 0 0
1 12 GLN QB 36 no 90.0 86.1 2.240 2.602 0.362 15 8 yes 1.321 2 2
1 12 GLN QE 35 no 60.0 54.4 0.041 0.075 0.034 15 6 no 0.292 0 0
1 12 GLN QG 51 no 60.0 90.9 0.034 0.038 0.003 12 7 no 0.367 0 0
1 14 LYS QB 86 yes 100.0 100.0 1.088 1.088 0.000 5 3 no 0.039 0 0
1 14 LYS QG 67 no 50.0 74.2 0.395 0.532 0.137 8 0 no 0.703 0 1
1 16 GLU QB 71 yes 100.0 100.0 0.577 0.577 0.000 8 1 no 0.000 0 0
1 17 ASP QB 50 yes 100.0 98.1 0.561 0.572 0.011 12 3 no 0.148 0 0
1 18 GLU QB 33 no 100.0 99.1 0.674 0.680 0.006 15 4 no 0.085 0 0
1 18 GLU QG 96 no 90.0 84.9 0.080 0.095 0.014 2 0 no 0.443 0 0
1 20 LYS QB 81 yes 90.0 73.5 0.273 0.371 0.098 6 1 no 0.020 0 0
1 20 LYS QD 80 no 50.0 79.3 1.408 1.775 0.367 6 1 yes 1.336 10 15
1 20 LYS QG 85 no 50.0 15.9 0.030 0.189 0.159 5 1 yes 0.588 0 5
1 22 VAL QG 6 yes 80.0 70.8 0.591 0.835 0.244 31 14 no 0.783 0 3
1 23 LEU QB 47 yes 100.0 99.4 2.322 2.335 0.013 13 8 no 0.190 0 0
1 23 LEU QD 46 no 100.0 97.6 1.779 1.823 0.045 13 8 no 0.265 0 0
1 24 ASP QB 17 no 100.0 96.1 0.771 0.802 0.031 18 1 no 0.810 0 1
1 25 GLU QB 41 no 100.0 96.9 0.748 0.772 0.024 14 5 no 0.246 0 0
1 25 GLU QG 44 no 80.0 73.2 0.718 0.981 0.263 13 3 no 0.910 0 3
1 26 LEU QB 37 yes 100.0 89.4 0.225 0.252 0.027 15 9 no 0.190 0 0
1 26 LEU QD 10 no 70.0 71.4 1.079 1.513 0.433 26 12 yes 1.493 7 14
1 27 ASN QB 20 yes 100.0 95.8 0.472 0.493 0.021 18 7 no 0.335 0 0
1 27 ASN QD 32 no 100.0 25.4 1.011 3.983 2.972 16 9 no 0.110 0 0
1 28 LYS QB 70 no 60.0 30.1 0.112 0.373 0.261 8 1 no 0.796 0 4
1 28 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 LYS QG 111 no 50.0 82.7 0.007 0.009 0.002 1 0 no 0.120 0 0
1 29 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 GLY QA 54 no 100.0 97.1 0.523 0.539 0.016 11 2 no 0.125 0 0
1 31 ASP QB 38 yes 90.0 91.4 1.615 1.767 0.152 14 1 no 0.772 0 2
1 32 PHE QB 24 no 100.0 94.3 0.827 0.877 0.050 17 3 no 0.214 0 0
1 35 LEU QD 2 no 100.0 99.8 19.799 19.832 0.033 38 10 no 0.322 0 0
1 37 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QG 95 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.117 0 0
1 38 GLU QB 102 no 70.0 49.6 0.021 0.042 0.021 2 2 no 0.246 0 0
1 38 GLU QG 52 no 40.0 61.7 0.023 0.037 0.014 11 1 no 0.234 0 0
1 39 LYS QB 109 no 100.0 98.0 0.004 0.004 0.000 1 0 no 0.122 0 0
1 39 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 SER QB 7 no 40.0 3.8 0.103 2.723 2.620 29 8 yes 1.186 2 8
1 42 ASP QB 19 no 100.0 97.8 1.381 1.412 0.031 18 5 no 0.205 0 0
1 43 ILE QG 88 no 100.0 98.2 0.000 0.000 0.000 4 0 no 0.041 0 0
1 44 ILE QG 73 no 60.0 9.7 0.005 0.052 0.047 8 3 no 0.287 0 0
1 45 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 47 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 ASN QB 43 no 50.0 44.2 0.363 0.820 0.457 13 3 no 0.947 0 5
1 48 ASN QD 62 no 50.0 70.8 0.288 0.406 0.119 9 3 yes 1.242 2 4
1 49 GLY QA 29 yes 80.0 99.3 0.198 0.199 0.001 16 0 no 0.094 0 0
1 50 GLY QA 15 no 100.0 99.8 2.050 2.053 0.003 19 4 no 0.106 0 0
1 52 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 GLY QA 48 no 90.0 99.6 0.116 0.116 0.001 12 1 no 0.071 0 0
1 54 TRP QB 23 no 100.0 67.4 1.382 2.050 0.668 17 3 yes 1.650 2 3
1 55 LEU QB 78 no 40.0 78.9 0.011 0.014 0.003 7 4 no 0.174 0 0
1 55 LEU QD 18 no 80.0 81.1 10.641 13.128 2.487 18 2 yes 2.200 9 10
1 56 GLU QB 118 no 10.0 91.1 0.000 0.000 0.000 1 1 no 0.009 0 0
1 56 GLU QG 87 no 100.0 60.8 0.010 0.016 0.006 4 0 no 0.347 0 0
1 57 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 60 ILE QG 75 no 60.0 66.0 0.002 0.003 0.001 7 1 no 0.005 0 0
1 61 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 GLU QB 91 no 90.0 74.7 0.854 1.144 0.289 4 4 no 0.020 0 0
1 64 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 64 LEU QD 3 no 90.0 89.3 12.634 14.154 1.520 36 13 yes 1.986 5 6
1 65 LYS QB 106 no 100.0 99.6 0.025 0.025 0.000 1 0 no 0.034 0 0
1 65 LYS QD 105 no 60.0 60.8 0.067 0.110 0.043 1 0 no 0.396 0 0
1 65 LYS QG 104 no 60.0 87.9 0.006 0.006 0.001 1 0 no 0.070 0 0
1 66 ASN QB 27 yes 80.0 74.2 1.737 2.340 0.603 17 5 yes 1.395 2 5
1 66 ASN QD 77 no 100.0 94.5 0.420 0.445 0.024 7 4 no 0.007 0 0
1 68 GLY QA 117 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 69 LEU QB 26 yes 100.0 99.0 3.371 3.405 0.033 17 4 no 0.267 0 0
1 69 LEU QD 4 no 90.0 88.0 10.508 11.946 1.438 35 19 yes 1.930 3 7
1 70 LYS QD 79 no 60.0 14.7 0.024 0.163 0.139 6 1 no 0.613 0 2
1 71 GLU QB 76 no 20.0 100.0 0.006 0.006 0.000 7 4 no 0.000 0 0
1 71 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 LYS QB 60 yes 100.0 99.9 0.462 0.463 0.001 9 2 no 0.069 0 0
1 72 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 73 GLY QA 69 no 100.0 84.9 5.065 5.968 0.903 8 1 no 0.000 0 0
1 74 GLN QB 30 no 100.0 99.5 0.058 0.058 0.000 16 4 no 0.417 0 0
1 74 GLN QE 31 no 100.0 96.8 2.912 3.009 0.097 16 8 no 0.043 0 0
1 74 GLN QG 28 yes 100.0 97.1 0.338 0.348 0.010 17 7 no 0.000 0 0
1 75 LEU QB 68 no 30.0 57.5 0.098 0.171 0.073 8 1 no 0.479 0 0
1 75 LEU QD 21 no 70.0 14.7 0.411 2.799 2.389 18 11 yes 2.278 12 16
1 77 GLY QA 39 no 100.0 99.8 1.664 1.667 0.003 14 2 no 0.036 0 0
1 78 VAL QG 14 no 100.0 100.0 15.552 15.557 0.005 20 7 no 0.110 0 0
1 79 ILE QG 49 no 60.0 69.2 1.960 2.833 0.874 12 2 yes 1.872 6 18
1 80 LYS QB 115 yes 100.0 95.1 0.463 0.487 0.024 1 1 no 0.458 0 0
1 80 LYS QG 103 no 100.0 100.0 0.463 0.463 0.000 1 0 no 0.000 0 0
1 83 VAL QG 34 no 70.0 76.0 2.382 3.134 0.751 15 6 yes 1.101 1 12
1 84 GLY QA 13 no 100.0 99.9 1.781 1.784 0.002 20 2 no 0.074 0 0
1 85 PHE QB 5 no 100.0 99.2 0.279 0.281 0.002 31 7 no 0.069 0 0
1 86 LEU QB 40 no 90.0 61.3 0.017 0.027 0.011 14 5 no 0.000 0 0
1 86 LEU QD 11 no 90.0 96.8 11.719 12.112 0.393 21 8 yes 1.246 1 5
1 87 ILE QG 74 no 70.0 34.8 0.302 0.868 0.566 7 1 yes 1.035 3 7
1 88 VAL QG 8 no 100.0 96.9 12.636 13.041 0.404 28 10 no 0.240 0 0
1 89 ARG QD 53 no 60.0 42.3 0.875 2.069 1.194 11 2 yes 1.505 8 11
1 90 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 LEU QD 1 no 100.0 97.7 17.827 18.251 0.424 38 9 no 0.564 0 1
1 91 ASP QB 59 no 90.0 69.1 0.177 0.256 0.079 9 2 no 0.247 0 0
1 92 ASP QB 65 no 70.0 80.3 0.065 0.081 0.016 9 4 no 0.247 0 0
1 93 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 94 GLN QB 61 no 70.0 43.0 0.390 0.907 0.517 9 3 no 0.458 0 0
1 94 GLN QE 57 no 100.0 83.5 1.043 1.248 0.205 10 2 no 0.156 0 0
1 97 HIS QB 114 no 80.0 87.8 0.015 0.017 0.002 1 1 no 0.335 0 0
1 102 HIS QB 84 no 50.0 34.4 0.607 1.765 1.158 5 0 yes 1.765 5 8
stop_
save_
Contact the webmaster for help, if required. Saturday, April 27, 2024 5:54:08 PM GMT (wattos1)