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 |
|
|
394799 |
1rhx   |
6010 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rhx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 19.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.729
_Stereo_assign_list.Total_e_high_states 235.929
_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 LEU QB 45 no 100.0 99.5 3.355 3.371 0.016 13 2 no 0.100 0 0
1 3 LEU QD 69 yes 75.0 73.2 0.137 0.187 0.050 8 2 no 0.606 0 1
1 4 VAL QG 32 no 65.0 41.0 1.696 4.133 2.437 16 3 yes 2.167 14 15
1 5 LEU QB 57 no 85.0 71.1 0.086 0.121 0.035 11 6 no 0.253 0 0
1 5 LEU QD 68 no 100.0 99.8 1.587 1.591 0.004 8 2 no 0.121 0 0
1 6 VAL QG 34 no 100.0 99.9 2.804 2.807 0.003 15 0 no 0.137 0 0
1 7 LYS QB 24 no 100.0 100.0 1.491 1.492 0.001 18 6 no 0.067 0 0
1 7 LYS QG 85 no 100.0 99.6 0.049 0.049 0.000 4 0 no 0.698 0 1
1 8 TYR QB 89 no 55.0 93.3 0.868 0.931 0.062 3 0 no 0.398 0 0
1 9 GLY QA 26 no 100.0 99.8 2.291 2.296 0.006 18 7 no 0.100 0 0
1 11 ASP QB 78 no 60.0 94.5 0.007 0.007 0.000 5 0 no 0.357 0 0
1 13 PRO QB 70 no 65.0 56.4 0.086 0.153 0.067 8 3 no 0.596 0 3
1 14 VAL QG 13 no 100.0 100.0 12.243 12.245 0.002 21 3 no 0.090 0 0
1 15 GLU QB 74 no 85.0 72.8 0.008 0.011 0.003 7 2 no 0.290 0 0
1 15 GLU QG 61 yes 85.0 97.0 0.478 0.493 0.015 10 3 no 0.311 0 0
1 16 LYS QG 56 no 100.0 99.6 2.238 2.246 0.008 11 3 no 0.085 0 0
1 17 LEU QB 48 no 85.0 56.8 0.170 0.299 0.129 13 4 no 0.596 0 3
1 17 LEU QD 41 no 75.0 55.7 1.829 3.283 1.454 14 5 yes 2.059 10 16
1 18 LYS QB 79 no 100.0 100.0 0.982 0.982 0.000 5 1 no 0.000 0 0
1 19 ILE QG 63 no 95.0 97.3 0.086 0.088 0.002 9 0 no 0.094 0 0
1 20 ARG QD 9 no 100.0 94.6 3.426 3.620 0.194 23 5 yes 1.222 2 3
1 23 LYS QB 42 no 100.0 99.3 2.329 2.345 0.017 13 0 no 0.121 0 0
1 25 GLU QB 84 no 55.0 6.5 0.057 0.876 0.819 4 0 yes 1.375 9 9
1 26 ASP QB 23 no 100.0 98.4 0.811 0.824 0.013 18 0 no 0.093 0 0
1 27 LYS QB 83 no 90.0 98.0 0.187 0.191 0.004 4 0 no 0.078 0 0
1 27 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 VAL QG 14 no 100.0 99.7 2.273 2.280 0.007 21 5 no 0.109 0 0
1 30 LEU QB 11 no 100.0 99.6 5.521 5.541 0.020 22 5 no 0.096 0 0
1 30 LEU QD 8 no 100.0 100.0 2.249 2.250 0.001 23 4 no 0.063 0 0
1 31 ILE QG 28 no 55.0 40.6 0.083 0.206 0.122 17 6 no 0.569 0 2
1 32 GLN QB 22 no 100.0 95.3 0.119 0.125 0.006 19 8 no 0.080 0 0
1 32 GLN QE 88 no 95.0 99.6 1.669 1.675 0.006 3 0 no 0.104 0 0
1 32 GLN QG 15 no 60.0 16.2 0.078 0.479 0.401 21 7 yes 1.080 1 13
1 33 ASN QB 19 no 100.0 98.1 0.887 0.904 0.017 20 9 no 0.098 0 0
1 33 ASN QD 90 no 100.0 99.9 1.277 1.279 0.002 3 1 no 0.085 0 0
1 34 GLY QA 6 no 100.0 99.7 4.697 4.711 0.014 24 5 no 0.100 0 0
1 35 VAL QG 2 no 100.0 99.3 2.929 2.949 0.020 37 11 no 0.123 0 0
1 36 PHE QB 38 no 70.0 36.1 0.371 1.029 0.658 15 7 no 0.086 0 0
1 39 LEU QD 21 no 70.0 86.9 15.755 18.135 2.380 19 7 yes 1.663 18 30
1 41 GLU QB 82 no 60.0 30.7 0.147 0.479 0.332 4 0 no 0.976 0 12
1 42 LEU QB 33 no 100.0 98.4 4.984 5.066 0.082 16 5 no 0.311 0 0
1 42 LEU QD 10 no 60.0 48.8 2.437 4.999 2.561 22 3 yes 2.081 14 30
1 43 GLU QB 80 no 95.0 89.8 0.053 0.059 0.006 5 2 no 0.215 0 0
1 43 GLU QG 71 no 90.0 71.4 0.854 1.197 0.343 8 4 no 0.780 0 3
1 45 PRO QB 76 no 75.0 89.5 0.133 0.149 0.016 6 0 no 0.202 0 0
1 45 PRO QD 36 no 100.0 99.6 1.489 1.495 0.007 15 1 no 0.088 0 0
1 45 PRO QG 58 no 100.0 99.6 0.724 0.727 0.003 10 0 no 0.082 0 0
1 47 LYS QB 81 no 85.0 70.0 0.014 0.020 0.006 4 0 no 0.136 0 0
1 47 LYS QD 65 no 80.0 76.4 1.071 1.403 0.332 9 5 yes 1.181 2 9
1 47 LYS QG 54 no 85.0 81.6 0.732 0.898 0.165 11 1 yes 1.002 1 3
1 48 VAL QG 35 no 60.0 73.8 9.122 12.364 3.242 15 1 yes 1.824 26 40
1 49 TYR QB 7 no 100.0 88.6 0.853 0.963 0.110 24 9 no 0.884 0 1
1 51 ILE QG 53 no 100.0 99.6 1.599 1.606 0.007 11 0 no 0.088 0 0
1 52 LYS QB 37 no 100.0 99.7 0.516 0.517 0.001 15 3 no 0.076 0 0
1 52 LYS QG 47 no 100.0 99.9 1.033 1.034 0.001 13 4 no 0.071 0 0
1 53 ASP QB 62 no 30.0 49.1 0.045 0.091 0.047 9 0 no 0.607 0 1
1 55 PHE QB 25 no 100.0 99.7 3.690 3.702 0.012 18 7 no 0.111 0 0
1 56 LEU QB 51 no 100.0 95.0 0.246 0.259 0.013 12 4 no 0.090 0 0
1 56 LEU QD 29 no 100.0 100.0 8.516 8.519 0.003 17 7 no 0.091 0 0
1 58 ARG QB 49 no 80.0 97.9 0.437 0.446 0.009 12 2 no 0.104 0 0
1 58 ARG QD 40 no 95.0 94.5 0.532 0.563 0.031 14 3 no 0.484 0 0
1 59 GLY QA 87 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.075 0 0
1 60 TYR QB 67 no 100.0 99.8 3.055 3.062 0.008 8 1 no 0.091 0 0
1 62 GLU QB 86 no 95.0 95.3 0.120 0.126 0.006 4 2 no 0.107 0 0
1 62 GLU QG 60 no 90.0 93.0 0.067 0.072 0.005 10 3 no 0.514 0 1
1 63 GLU QB 66 no 90.0 66.0 0.184 0.280 0.095 8 0 yes 1.029 1 2
1 64 ASP QB 27 no 100.0 93.2 0.582 0.624 0.042 17 3 no 0.000 0 0
1 65 SER QB 4 no 80.0 66.0 0.223 0.338 0.115 25 9 no 0.831 0 3
1 66 LYS QB 46 no 100.0 99.6 3.135 3.148 0.013 13 3 no 0.096 0 0
1 67 VAL QG 3 no 100.0 99.9 28.852 28.894 0.043 36 12 no 0.142 0 0
1 68 PRO QB 43 no 100.0 99.2 1.005 1.013 0.008 13 1 no 0.092 0 0
1 68 PRO QD 20 no 100.0 97.4 0.858 0.881 0.023 19 3 no 0.117 0 0
1 68 PRO QG 75 no 100.0 95.6 0.088 0.092 0.004 6 0 no 0.080 0 0
1 69 LEU QB 18 no 100.0 83.1 0.497 0.597 0.101 20 7 no 0.831 0 3
1 69 LEU QD 1 no 100.0 99.9 29.153 29.174 0.020 46 15 no 0.111 0 0
1 70 ILE QG 12 no 100.0 99.8 6.947 6.960 0.012 22 8 no 0.083 0 0
1 72 TYR QB 77 no 100.0 99.8 1.214 1.216 0.002 5 0 no 0.076 0 0
1 73 SER QB 59 no 35.0 13.6 0.233 1.709 1.477 10 2 yes 1.270 11 22
1 74 GLU QB 31 no 95.0 97.9 0.294 0.300 0.006 16 3 no 0.064 0 0
1 75 PHE QB 17 no 95.0 77.3 0.155 0.200 0.045 20 7 no 0.086 0 0
1 76 ILE QG 55 no 100.0 75.7 2.148 2.838 0.690 11 3 yes 1.286 7 14
1 77 ASP QB 30 no 100.0 96.9 3.545 3.658 0.113 16 3 no 0.106 0 0
1 78 LEU QB 52 no 100.0 98.7 4.158 4.211 0.054 12 5 no 0.673 0 2
1 78 LEU QD 5 yes 90.0 91.9 2.709 2.947 0.238 25 11 yes 1.138 1 6
1 79 LEU QB 50 no 100.0 99.5 0.586 0.589 0.003 12 3 no 0.086 0 0
1 79 LEU QD 16 no 70.0 53.2 2.884 5.418 2.533 20 4 yes 1.875 40 68
1 80 GLU QG 44 yes 85.0 89.6 2.180 2.434 0.254 13 2 yes 1.385 3 3
1 82 GLU QB 73 no 60.0 14.3 0.127 0.885 0.758 7 1 yes 1.432 4 8
1 83 GLU QB 72 no 65.0 57.3 0.567 0.989 0.422 7 0 yes 1.081 2 12
1 86 ILE QG 39 no 45.0 31.9 0.115 0.360 0.245 14 3 no 0.192 0 0
1 87 GLY QA 64 no 25.0 55.7 0.086 0.154 0.068 9 5 no 0.253 0 0
stop_
save_
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