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 |
|
|
632772 |
6ewv   |
34196 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ewv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.670
_Stereo_assign_list.Total_e_high_states 309.315
_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 ILE QG 52 no 100.0 99.2 2.099 2.115 0.016 11 3 no 0.108 0 0
1 3 ASP QB 16 no 100.0 99.7 3.948 3.959 0.011 20 6 no 0.098 0 0
1 6 GLN QB 12 no 100.0 99.8 6.815 6.828 0.013 21 6 no 0.092 0 0
1 6 GLN QG 35 no 100.0 99.7 1.055 1.058 0.004 16 4 no 0.076 0 0
1 7 ILE QG 21 no 100.0 99.3 2.275 2.290 0.015 19 1 no 0.138 0 0
1 8 VAL QG 2 no 100.0 99.9 41.225 41.251 0.025 43 8 no 0.128 0 0
1 9 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 10 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 10 GLU QG 108 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.092 0 0
1 12 LEU QB 65 no 100.0 100.0 1.853 1.853 0.000 8 0 no 0.057 0 0
1 13 GLU QB 51 no 100.0 99.9 3.444 3.449 0.004 11 2 no 0.068 0 0
1 13 GLU QG 40 no 100.0 99.8 3.929 3.935 0.006 14 4 no 0.085 0 0
1 14 GLN QB 44 no 100.0 99.9 4.947 4.951 0.004 13 2 no 0.071 0 0
1 14 GLN QG 36 no 100.0 99.8 3.922 3.930 0.008 16 6 no 0.079 0 0
1 15 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ILE QG 9 no 100.0 99.9 6.992 6.995 0.004 24 7 no 0.073 0 0
1 18 LEU QB 17 no 100.0 100.0 3.634 3.636 0.001 20 7 no 0.061 0 0
1 18 LEU QD 4 no 95.0 0.0 0.000 0.021 0.021 32 12 no 0.136 0 0
1 19 PHE QB 56 no 100.0 99.8 2.034 2.037 0.003 10 3 no 0.074 0 0
1 20 VAL QG 3 no 100.0 99.9 28.114 28.141 0.027 41 11 no 0.115 0 0
1 21 VAL QG 50 no 95.0 0.0 0.000 0.009 0.009 12 6 no 0.094 0 0
1 22 ASN QB 25 no 100.0 99.2 1.275 1.285 0.010 18 6 no 0.084 0 0
1 23 ASN QB 60 no 100.0 99.6 2.382 2.391 0.009 9 2 no 0.095 0 0
1 24 ARG QB 67 no 100.0 99.9 4.404 4.409 0.005 8 2 no 0.076 0 0
1 24 ARG QD 19 no 100.0 99.8 6.535 6.546 0.011 20 13 no 0.095 0 0
1 24 ARG QG 39 no 100.0 99.9 5.748 5.753 0.005 14 2 no 0.077 0 0
1 25 LEU QB 15 no 100.0 99.4 3.102 3.121 0.019 20 4 no 0.258 0 0
1 25 LEU QD 7 no 0.0 0.0 0.000 0.005 0.005 26 12 no 0.104 0 0
1 26 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 27 TYR QB 28 no 100.0 99.2 0.779 0.785 0.006 17 2 no 0.145 0 0
1 28 GLU QG 64 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.065 0 0
1 30 SER QB 94 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.066 0 0
1 31 ARG QB 72 no 100.0 99.6 1.921 1.930 0.009 6 1 no 0.244 0 0
1 31 ARG QD 30 no 100.0 99.8 4.543 4.550 0.007 16 1 no 0.084 0 0
1 31 ARG QG 93 no 100.0 100.0 2.119 2.120 0.000 4 0 no 0.063 0 0
1 32 ASP QB 70 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.091 0 0
1 33 SER QB 63 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.532 0 1
1 34 ILE QG 48 no 100.0 100.0 0.793 0.793 0.000 12 2 no 0.042 0 0
1 35 PRO QB 34 no 100.0 99.8 6.378 6.390 0.012 16 4 no 0.090 0 0
1 35 PRO QD 8 no 100.0 99.8 2.391 2.396 0.006 24 7 no 0.080 0 0
1 35 PRO QG 46 no 100.0 99.9 6.036 6.044 0.008 13 6 no 0.108 0 0
1 37 GLU QB 69 no 100.0 99.9 2.955 2.959 0.004 7 2 no 0.068 0 0
1 37 GLU QG 45 no 100.0 99.8 3.076 3.083 0.006 13 3 no 0.089 0 0
1 38 LEU QB 13 no 100.0 99.7 4.657 4.673 0.015 21 10 no 0.080 0 0
1 38 LEU QD 1 no 100.0 99.9 34.110 34.151 0.041 68 27 no 0.105 0 0
1 39 LEU QB 11 no 100.0 99.9 5.369 5.374 0.005 21 4 no 0.069 0 0
1 39 LEU QD 24 no 90.0 0.0 0.000 0.016 0.016 18 2 no 0.141 0 0
1 40 ASN QB 31 no 100.0 99.8 4.226 4.234 0.008 16 2 no 0.137 0 0
1 41 LYS QE 22 no 100.0 99.9 8.399 8.408 0.009 19 5 no 0.084 0 0
1 41 LYS QG 14 no 100.0 99.8 2.188 2.194 0.005 20 3 no 0.086 0 0
1 42 TRP QB 20 no 100.0 99.9 5.206 5.212 0.006 19 1 no 0.084 0 0
1 43 LYS QB 53 no 100.0 99.6 4.531 4.549 0.018 10 0 no 0.115 0 0
1 43 LYS QD 32 no 100.0 100.0 3.697 3.698 0.001 16 3 no 0.051 0 0
1 43 LYS QG 26 no 100.0 99.7 4.479 4.491 0.012 17 0 no 0.098 0 0
1 44 GLN QB 59 no 100.0 99.5 1.199 1.205 0.006 9 0 no 0.163 0 0
1 44 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 HIS QB 38 no 100.0 99.9 3.059 3.063 0.004 15 1 no 0.073 0 0
1 46 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 46 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QE 37 no 100.0 99.3 0.988 0.995 0.007 15 0 no 0.074 0 0
1 47 GLN QB 54 no 100.0 99.9 2.554 2.557 0.003 10 1 no 0.085 0 0
1 47 GLN QG 90 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.095 0 0
1 48 GLU QB 89 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.067 0 0
1 48 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 49 LEU QB 5 no 100.0 100.0 4.620 4.621 0.001 28 11 no 0.063 0 0
1 49 LEU QD 18 no 100.0 0.0 0.000 0.008 0.008 20 8 no 0.114 0 0
1 51 ASP QB 43 no 100.0 100.0 3.438 3.440 0.002 13 1 no 0.077 0 0
1 52 PHE QB 42 no 100.0 99.8 1.999 2.002 0.003 13 1 no 0.075 0 0
1 53 LEU QB 10 no 100.0 99.9 7.522 7.527 0.005 24 12 no 0.076 0 0
1 53 LEU QD 41 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.074 0 0
1 54 ASN QB 33 no 100.0 99.8 3.142 3.148 0.007 16 4 no 0.103 0 0
1 55 GLN QB 73 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.071 0 0
1 55 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 6 no 100.0 99.9 9.919 9.932 0.012 27 9 no 0.088 0 0
1 56 LEU QD 57 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.076 0 0
1 57 ASP QB 55 no 100.0 99.8 1.014 1.016 0.002 10 3 no 0.073 0 0
1 58 SER QB 47 no 100.0 98.8 0.674 0.682 0.008 12 1 no 0.087 0 0
1 61 GLN QB 86 no 100.0 99.0 0.472 0.476 0.005 4 0 no 0.077 0 0
1 61 GLN QG 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 63 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 63 LYS QG 85 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 76 LEU QD 62 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.091 0 0
1 77 LEU QB 68 no 100.0 100.0 0.669 0.669 0.000 7 2 no 0.032 0 0
1 77 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 LYS QB 75 no 100.0 100.0 2.474 2.474 0.000 5 0 no 0.047 0 0
1 78 LYS QE 84 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.247 0 0
1 78 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 LYS QE 49 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.086 0 0
1 82 LYS QG 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 83 HIS QB 102 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.803 0 1
1 85 GLN QB 81 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.090 0 0
1 87 GLU QB 80 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 87 GLU QG 79 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.744 0 1
1 88 GLN QB 78 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.135 0 0
1 89 ASN QB 101 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.209 0 0
1 91 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 94 TYR QB 66 no 100.0 100.0 6.207 6.209 0.002 8 1 no 0.074 0 0
1 95 LEU QB 71 no 100.0 99.9 3.444 3.449 0.005 6 1 no 0.209 0 0
1 95 LEU QD 29 no 100.0 0.0 0.000 0.004 0.004 16 0 no 0.121 0 0
1 96 ARG QB 58 no 100.0 99.7 0.838 0.840 0.002 9 0 no 0.071 0 0
1 96 ARG QD 61 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.079 0 0
1 96 ARG QG 27 no 100.0 100.0 2.632 2.633 0.001 17 1 no 0.069 0 0
1 97 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ILE QG 23 no 100.0 100.0 4.196 4.198 0.002 18 1 no 0.104 0 0
stop_
save_
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