NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
629696 |
6fd7   |
19758 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fd7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_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 0.227
_Stereo_assign_list.Total_e_high_states 498.294
_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 3 HIS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 4 MET QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 6 LEU QB 116 no 100.0 100.0 0.404 0.404 0.000 4 0 no 0.001 0 0
1 6 LEU QD 44 no 100.0 100.0 11.496 11.497 0.000 11 4 no 0.035 0 0
1 7 VAL QG 17 no 100.0 99.9 28.297 28.312 0.015 16 0 no 0.286 0 0
1 8 LEU QB 42 no 100.0 100.0 2.869 2.870 0.000 11 3 no 0.016 0 0
1 8 LEU QD 5 no 100.0 100.0 36.871 36.878 0.007 30 3 no 0.103 0 0
1 9 LYS QE 54 no 100.0 99.7 1.815 1.820 0.005 10 4 no 0.103 0 0
1 10 GLU QG 76 no 100.0 99.8 0.354 0.354 0.001 8 1 no 0.055 0 0
1 12 GLY QA 20 no 100.0 100.0 0.817 0.817 0.000 15 1 no 0.036 0 0
1 13 ASN QB 93 no 100.0 99.7 0.032 0.032 0.000 6 0 no 0.019 0 0
1 13 ASN QD 53 no 35.0 98.9 0.062 0.063 0.001 10 2 no 0.061 0 0
1 14 LYS QD 119 no 100.0 99.5 0.783 0.787 0.004 4 2 no 0.118 0 0
1 14 LYS QG 68 no 100.0 99.2 0.274 0.276 0.002 9 4 no 0.076 0 0
1 15 TYR QB 21 no 100.0 100.0 2.644 2.644 0.000 15 2 no 0.000 0 0
1 17 LYS QG 48 no 100.0 99.8 0.563 0.564 0.001 10 0 no 0.060 0 0
1 18 GLN QB 38 no 100.0 99.9 2.124 2.127 0.003 12 4 no 0.081 0 0
1 18 GLN QE 11 no 100.0 99.9 6.447 6.453 0.006 24 14 no 0.081 0 0
1 18 GLN QG 30 no 100.0 99.6 1.285 1.290 0.005 13 4 no 0.084 0 0
1 19 GLY QA 92 no 100.0 100.0 0.196 0.196 0.000 6 0 no 0.000 0 0
1 20 LYS QB 75 no 100.0 99.4 1.367 1.375 0.009 8 1 no 0.108 0 0
1 20 LYS QG 74 no 100.0 100.0 3.205 3.205 0.001 8 0 no 0.053 0 0
1 21 TYR QB 35 no 100.0 100.0 0.500 0.500 0.000 12 3 no 0.003 0 0
1 22 ASP QB 51 no 100.0 99.9 2.480 2.481 0.002 10 1 no 0.082 0 0
1 23 GLU QB 66 no 100.0 100.0 1.839 1.839 0.000 9 2 no 0.027 0 0
1 25 ILE QG 91 no 100.0 99.7 0.634 0.636 0.002 6 0 no 0.063 0 0
1 26 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 CYS QB 47 no 100.0 100.0 1.834 1.834 0.000 10 0 no 0.034 0 0
1 28 TYR QB 73 no 100.0 99.8 0.615 0.616 0.001 8 0 no 0.053 0 0
1 31 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 MET QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 25 no 100.0 99.9 6.364 6.367 0.003 13 0 no 0.096 0 0
1 35 ASP QB 62 no 100.0 100.0 1.388 1.388 0.000 9 1 no 0.039 0 0
1 36 PRO QD 82 no 100.0 100.0 0.682 0.682 0.000 7 0 no 0.006 0 0
1 36 PRO QG 58 no 100.0 99.6 1.958 1.966 0.008 9 0 no 0.096 0 0
1 37 TYR QB 95 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.066 0 0
1 38 ASN QB 83 no 100.0 100.0 1.464 1.464 0.000 7 1 no 0.011 0 0
1 38 ASN QD 28 no 100.0 99.5 2.320 2.331 0.011 13 3 no 0.120 0 0
1 39 PRO QB 122 no 100.0 100.0 1.362 1.363 0.001 3 0 no 0.042 0 0
1 39 PRO QG 85 no 100.0 100.0 2.350 2.350 0.000 7 3 no 0.035 0 0
1 40 VAL QG 18 no 100.0 100.0 11.932 11.935 0.002 16 5 no 0.057 0 0
1 41 LEU QB 41 no 100.0 100.0 2.894 2.894 0.000 11 3 no 0.024 0 0
1 41 LEU QD 9 no 100.0 100.0 12.443 12.447 0.004 26 8 no 0.060 0 0
1 42 PRO QB 104 no 100.0 99.9 2.334 2.336 0.002 5 0 no 0.063 0 0
1 42 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 PRO QG 90 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.051 0 0
1 44 ASN QB 103 no 100.0 99.9 2.194 2.195 0.002 5 0 no 0.074 0 0
1 44 ASN QD 43 no 100.0 99.9 1.029 1.030 0.001 11 4 no 0.060 0 0
1 45 ARG QB 57 no 100.0 100.0 3.714 3.715 0.000 9 0 no 0.015 0 0
1 49 TYR QB 33 no 100.0 100.0 2.075 2.075 0.000 12 2 no 0.008 0 0
1 50 PHE QB 50 no 100.0 100.0 3.180 3.181 0.001 10 1 no 0.047 0 0
1 51 ARG QB 114 no 100.0 100.0 1.199 1.199 0.000 4 0 no 0.002 0 0
1 51 ARG QD 81 no 100.0 99.7 0.416 0.417 0.001 7 0 no 0.060 0 0
1 51 ARG QG 80 no 100.0 99.7 0.796 0.799 0.003 7 0 no 0.082 0 0
1 52 LEU QB 113 no 100.0 100.0 0.244 0.244 0.000 4 0 no 0.010 0 0
1 52 LEU QD 8 no 100.0 100.0 11.243 11.244 0.001 26 4 no 0.045 0 0
1 53 LYS QG 102 no 100.0 100.0 0.320 0.320 0.000 5 0 no 0.000 0 0
1 54 LYS QG 56 no 100.0 99.8 2.939 2.945 0.005 9 0 no 0.107 0 0
1 55 PHE QB 16 no 100.0 100.0 2.480 2.480 0.000 17 3 no 0.008 0 0
1 57 VAL QG 6 no 100.0 99.9 14.331 14.347 0.016 28 2 no 0.180 0 0
1 59 GLU QB 101 no 100.0 100.0 0.140 0.140 0.000 5 0 no 0.000 0 0
1 59 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 84 no 100.0 100.0 1.073 1.073 0.000 7 2 no 0.027 0 0
1 61 ASP QB 46 no 100.0 99.8 4.757 4.765 0.008 10 0 no 0.114 0 0
1 62 CYS QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ASN QB 61 no 100.0 100.0 4.533 4.533 0.000 9 1 no 0.032 0 0
1 63 ASN QD 65 no 100.0 100.0 2.730 2.730 0.000 9 2 no 0.036 0 0
1 64 LEU QD 60 no 100.0 100.0 9.238 9.241 0.003 9 1 no 0.064 0 0
1 66 VAL QG 4 no 100.0 100.0 21.170 21.172 0.002 32 3 no 0.048 0 0
1 68 LEU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 10 no 100.0 100.0 21.328 21.332 0.004 25 3 no 0.073 0 0
1 69 ASN QD 39 no 100.0 99.8 2.055 2.059 0.004 12 5 no 0.086 0 0
1 70 ARG QD 40 no 100.0 99.9 1.654 1.655 0.001 11 3 no 0.048 0 0
1 70 ARG QG 88 no 100.0 100.0 3.986 3.988 0.002 6 0 no 0.085 0 0
1 71 SER QB 34 no 100.0 99.9 1.182 1.183 0.001 12 3 no 0.049 0 0
1 72 TYR QB 59 no 100.0 99.7 0.527 0.528 0.002 9 1 no 0.049 0 0
1 74 LYS QB 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0
1 74 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 TYR QB 64 no 100.0 99.9 1.569 1.570 0.001 9 2 no 0.049 0 0
1 77 SER QB 96 no 100.0 100.0 2.234 2.234 0.000 6 3 no 0.022 0 0
1 78 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 78 ARG QD 79 no 100.0 100.0 3.082 3.083 0.000 7 0 no 0.032 0 0
1 79 ARG QB 100 no 100.0 99.9 0.986 0.987 0.001 5 0 no 0.046 0 0
1 80 GLY QA 24 no 100.0 100.0 1.524 1.524 0.000 13 0 no 0.030 0 0
1 84 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 86 LEU QD 3 no 100.0 100.0 10.273 10.274 0.001 32 3 no 0.034 0 0
1 87 GLN QE 45 no 100.0 99.8 0.517 0.518 0.001 11 5 no 0.061 0 0
1 87 GLN QG 31 no 100.0 99.9 2.293 2.295 0.002 13 5 no 0.062 0 0
1 88 LYS QG 110 no 100.0 99.9 2.981 2.983 0.003 4 0 no 0.075 0 0
1 89 LEU QB 29 no 100.0 100.0 1.319 1.319 0.000 13 4 no 0.032 0 0
1 89 LEU QD 7 no 100.0 100.0 32.581 32.582 0.001 27 5 no 0.054 0 0
1 90 GLU QB 128 no 100.0 100.0 0.725 0.726 0.000 2 0 no 0.042 0 0
1 91 GLU QB 109 no 100.0 99.9 0.265 0.265 0.000 4 0 no 0.035 0 0
1 93 LYS QB 72 no 100.0 100.0 0.696 0.696 0.000 8 0 no 0.027 0 0
1 93 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 95 ASP QB 55 no 100.0 99.9 2.496 2.499 0.003 9 0 no 0.063 0 0
1 96 TYR QB 15 no 100.0 100.0 2.929 2.930 0.001 18 4 no 0.041 0 0
1 98 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 98 ARG QD 27 no 100.0 99.2 0.596 0.601 0.005 13 2 no 0.093 0 0
1 98 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 99 VAL QG 1 no 100.0 100.0 53.303 53.304 0.001 49 9 no 0.118 0 0
1 100 LEU QB 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 100 LEU QD 19 no 100.0 100.0 12.470 12.470 0.000 15 0 no 0.023 0 0
1 101 GLU QB 121 no 100.0 100.0 2.934 2.935 0.001 3 0 no 0.041 0 0
1 101 GLU QG 52 no 100.0 99.9 2.624 2.626 0.003 10 2 no 0.069 0 0
1 102 LEU QB 106 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LEU QD 14 no 100.0 100.0 8.106 8.106 0.000 19 2 no 0.014 0 0
1 103 GLU QB 37 no 100.0 99.8 3.244 3.251 0.007 12 4 no 0.094 0 0
1 104 PRO QB 126 no 100.0 99.6 0.504 0.506 0.002 2 0 no 0.075 0 0
1 105 ASN QB 97 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.068 0 0
1 105 ASN QD 67 no 100.0 99.8 0.711 0.713 0.002 9 4 no 0.068 0 0
1 106 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 106 ASN QD 13 no 100.0 99.7 3.577 3.588 0.011 21 6 no 0.095 0 0
1 107 PHE QB 71 no 100.0 100.0 0.974 0.974 0.000 8 0 no 0.010 0 0
1 111 ASN QB 22 no 100.0 99.8 0.595 0.596 0.001 14 2 no 0.062 0 0
1 111 ASN QD 26 no 100.0 100.0 1.163 1.163 0.000 13 2 no 0.032 0 0
1 112 GLU QB 70 no 100.0 100.0 2.059 2.059 0.000 8 0 no 0.009 0 0
1 112 GLU QG 78 no 100.0 100.0 2.233 2.233 0.001 7 0 no 0.048 0 0
1 113 LEU QB 36 no 100.0 100.0 4.479 4.479 0.000 12 4 no 0.016 0 0
1 113 LEU QD 2 no 100.0 100.0 18.913 18.917 0.004 34 8 no 0.074 0 0
1 116 ILE QG 69 no 100.0 99.9 0.507 0.507 0.000 8 0 no 0.033 0 0
1 118 GLN QB 49 no 100.0 99.9 2.270 2.272 0.002 10 1 no 0.057 0 0
1 118 GLN QG 32 no 100.0 99.2 0.622 0.627 0.005 12 1 no 0.101 0 0
1 120 LEU QB 23 no 100.0 100.0 4.607 4.608 0.000 14 4 no 0.026 0 0
1 120 LEU QD 12 no 100.0 100.0 23.517 23.522 0.005 22 9 no 0.073 0 0
1 123 LYS QB 63 no 100.0 100.0 1.679 1.679 0.000 9 2 no 0.038 0 0
1 123 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 125 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 125 ASN QD 99 no 100.0 99.9 2.081 2.082 0.002 5 0 no 0.102 0 0
1 127 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 1:49:31 PM GMT (wattos1)