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 |
|
|
417284 |
2dml   |
11100 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dml
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_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 0.108
_Stereo_assign_list.Total_e_high_states 948.893
_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 9 VAL QG 137 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.109 0 0
1 12 LEU QB 96 no 100.0 100.0 0.787 0.787 0.000 12 2 no 0.013 0 0
1 12 LEU QD 11 no 100.0 100.0 22.066 22.066 0.000 47 19 no 0.016 0 0
1 13 TYR QB 77 no 100.0 100.0 1.292 1.292 0.000 15 4 no 0.008 0 0
1 14 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 ASP QB 85 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.077 0 0
1 18 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.016 0 0
1 19 VAL QG 7 no 100.0 100.0 61.974 61.974 0.000 57 18 no 0.024 0 0
1 20 ILE QG 65 no 100.0 100.0 2.241 2.241 0.000 18 4 no 0.024 0 0
1 21 GLU QB 130 no 100.0 100.0 0.463 0.463 0.000 6 0 no 0.015 0 0
1 21 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 22 LEU QB 26 no 100.0 100.0 7.614 7.614 0.000 27 12 no 0.003 0 0
1 22 LEU QD 2 no 100.0 100.0 54.883 54.886 0.003 65 24 no 0.070 0 0
1 24 PRO QB 112 no 100.0 99.1 2.777 2.801 0.024 10 8 no 0.182 0 0
1 24 PRO QD 37 no 100.0 100.0 4.333 4.333 0.000 23 10 no 0.000 0 0
1 24 PRO QG 84 no 100.0 100.0 3.438 3.439 0.000 14 6 no 0.026 0 0
1 25 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.032 0 0
1 26 ASN QB 59 no 100.0 100.0 4.722 4.723 0.002 20 15 no 0.070 0 0
1 26 ASN QD 63 no 100.0 100.0 1.421 1.421 0.000 19 9 no 0.030 0 0
1 27 PHE QB 35 no 100.0 100.0 6.941 6.941 0.001 24 12 no 0.054 0 0
1 28 ASN QB 30 no 100.0 100.0 4.429 4.429 0.000 24 6 no 0.036 0 0
1 28 ASN QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 79 no 100.0 99.9 1.790 1.791 0.002 15 5 no 0.096 0 0
1 29 ARG QD 129 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.186 0 0
1 30 GLU QB 46 no 100.0 100.0 9.015 9.015 0.000 22 8 no 0.027 0 0
1 30 GLU QG 29 no 100.0 100.0 3.479 3.480 0.001 25 13 no 0.088 0 0
1 31 VAL QG 1 no 100.0 100.0 77.629 77.629 0.000 77 33 no 0.014 0 0
1 32 ILE QG 24 no 100.0 100.0 3.443 3.443 0.000 27 8 no 0.020 0 0
1 33 GLN QB 94 no 100.0 100.0 4.742 4.742 0.000 12 0 no 0.004 0 0
1 33 GLN QE 75 no 100.0 100.0 5.594 5.595 0.000 16 4 no 0.030 0 0
1 34 SER QB 48 no 100.0 100.0 1.410 1.410 0.000 21 6 no 0.002 0 0
1 36 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.023 0 0
1 37 LEU QB 52 no 100.0 100.0 2.045 2.045 0.000 21 12 no 0.014 0 0
1 37 LEU QD 19 no 100.0 100.0 27.886 27.886 0.000 30 8 no 0.003 0 0
1 38 TRP QB 45 no 100.0 100.0 3.423 3.423 0.000 22 8 no 0.030 0 0
1 39 LEU QB 23 no 100.0 99.9 7.225 7.229 0.004 28 10 no 0.091 0 0
1 39 LEU QD 4 no 100.0 100.0 37.775 37.779 0.003 60 13 no 0.068 0 0
1 40 VAL QG 10 no 100.0 100.0 63.397 63.397 0.000 50 16 no 0.007 0 0
1 41 GLU QB 40 no 100.0 100.0 5.434 5.434 0.000 22 4 no 0.017 0 0
1 41 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.051 0 0
1 42 PHE QB 31 no 100.0 99.9 2.668 2.671 0.003 24 8 no 0.111 0 0
1 43 TYR QB 91 no 100.0 100.0 2.443 2.443 0.000 13 6 no 0.051 0 0
1 45 PRO QB 70 no 100.0 100.0 2.053 2.054 0.001 17 6 no 0.039 0 0
1 45 PRO QD 22 no 100.0 100.0 3.635 3.635 0.000 29 11 no 0.000 0 0
1 45 PRO QG 34 no 100.0 100.0 6.138 6.139 0.001 24 11 no 0.037 0 0
1 46 TRP QB 89 no 100.0 100.0 2.502 2.502 0.000 13 3 no 0.000 0 0
1 47 CYS QB 118 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 GLY QA 107 no 100.0 100.0 6.097 6.097 0.000 10 3 no 0.025 0 0
1 49 HIS QB 109 no 100.0 100.0 4.215 4.215 0.000 10 5 no 0.038 0 0
1 50 CYS QB 106 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.096 0 0
1 51 GLN QE 58 no 100.0 100.0 1.403 1.403 0.000 20 9 no 0.009 0 0
1 51 GLN QG 33 no 100.0 100.0 1.879 1.879 0.000 24 10 no 0.025 0 0
1 52 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 52 ARG QG 136 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.090 0 0
1 53 LEU QB 108 no 100.0 100.0 0.227 0.227 0.000 10 4 no 0.000 0 0
1 53 LEU QD 6 no 100.0 100.0 45.063 45.065 0.002 59 29 no 0.095 0 0
1 55 PRO QB 116 no 100.0 99.9 1.799 1.800 0.002 8 0 no 0.058 0 0
1 55 PRO QD 93 no 100.0 100.0 0.843 0.843 0.000 12 0 no 0.000 0 0
1 55 PRO QG 128 no 100.0 100.0 1.337 1.337 0.000 6 0 no 0.022 0 0
1 56 GLU QB 60 no 100.0 100.0 1.599 1.599 0.000 19 3 no 0.090 0 0
1 56 GLU QG 105 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.085 0 0
1 57 TRP QB 41 no 100.0 100.0 3.294 3.294 0.000 22 5 no 0.011 0 0
1 58 LYS QB 56 no 100.0 100.0 5.109 5.109 0.000 20 6 no 0.021 0 0
1 58 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.021 0 0
1 58 LYS QG 17 no 100.0 100.0 5.817 5.817 0.000 31 10 no 0.012 0 0
1 59 LYS QB 71 no 100.0 100.0 3.674 3.674 0.000 16 0 no 0.011 0 0
1 59 LYS QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 64 LEU QB 80 no 100.0 100.0 1.027 1.027 0.000 15 6 no 0.007 0 0
1 64 LEU QD 12 no 100.0 100.0 13.709 13.709 0.000 43 8 no 0.012 0 0
1 65 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 LYS QD 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 65 LYS QG 83 no 100.0 100.0 3.989 3.989 0.000 14 2 no 0.036 0 0
1 66 ASP QB 110 no 95.0 0.0 0.000 0.001 0.001 10 6 no 0.079 0 0
1 67 VAL QG 55 no 100.0 100.0 23.484 23.485 0.001 20 6 no 0.079 0 0
1 68 VAL QG 14 no 100.0 100.0 20.735 20.735 0.000 38 11 no 0.056 0 0
1 69 LYS QB 28 no 100.0 99.9 1.891 1.893 0.002 26 4 no 0.152 0 0
1 69 LYS QD 74 no 100.0 99.9 2.000 2.001 0.001 16 4 no 0.152 0 0
1 70 VAL QG 3 no 100.0 100.0 55.419 55.419 0.001 62 15 no 0.031 0 0
1 71 GLY QA 13 no 100.0 100.0 5.373 5.373 0.000 42 13 no 0.011 0 0
1 73 VAL QG 5 no 100.0 100.0 40.242 40.247 0.005 60 18 no 0.067 0 0
1 74 ASN QB 47 no 100.0 99.8 1.024 1.026 0.002 21 6 no 0.067 0 0
1 74 ASN QD 20 no 100.0 100.0 2.104 2.104 0.000 30 16 no 0.048 0 0
1 76 ASP QB 21 no 100.0 100.0 8.352 8.353 0.001 29 9 no 0.058 0 0
1 77 LYS QB 51 no 100.0 99.9 0.802 0.803 0.000 21 12 no 0.030 0 0
1 77 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 HIS QB 15 no 100.0 100.0 5.633 5.635 0.002 32 18 no 0.063 0 0
1 79 GLN QB 141 no 100.0 100.0 0.971 0.971 0.000 3 0 no 0.009 0 0
1 79 GLN QE 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 53 no 100.0 100.0 3.613 3.613 0.000 21 13 no 0.026 0 0
1 81 LEU QD 9 no 100.0 100.0 22.351 22.352 0.001 51 26 no 0.072 0 0
1 82 GLY QA 49 no 100.0 100.0 3.562 3.562 0.000 21 7 no 0.036 0 0
1 84 GLN QB 73 no 100.0 100.0 1.740 1.740 0.000 16 2 no 0.022 0 0
1 84 GLN QE 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 84 GLN QG 82 no 100.0 100.0 0.383 0.383 0.000 14 2 no 0.001 0 0
1 85 TYR QB 61 no 100.0 100.0 4.113 4.113 0.000 19 5 no 0.019 0 0
1 86 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 87 VAL QG 8 no 100.0 100.0 54.151 54.152 0.002 56 18 no 0.064 0 0
1 88 GLN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLN QG 125 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 89 GLY QA 102 no 100.0 99.9 1.093 1.095 0.001 11 4 no 0.073 0 0
1 90 PHE QB 69 no 100.0 99.9 3.622 3.625 0.003 17 4 no 0.073 0 0
1 91 PRO QB 101 no 100.0 100.0 2.111 2.111 0.000 11 4 no 0.000 0 0
1 91 PRO QD 90 no 100.0 100.0 3.448 3.448 0.000 13 6 no 0.037 0 0
1 91 PRO QG 97 no 100.0 100.0 2.144 2.144 0.000 12 6 no 0.038 0 0
1 93 ILE QG 16 no 100.0 100.0 2.641 2.641 0.000 31 10 no 0.014 0 0
1 94 LYS QB 32 no 100.0 100.0 3.787 3.787 0.001 24 9 no 0.042 0 0
1 94 LYS QD 66 no 100.0 100.0 3.212 3.212 0.000 18 6 no 0.013 0 0
1 94 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.033 0 0
1 94 LYS QG 43 no 100.0 100.0 4.629 4.629 0.000 22 7 no 0.033 0 0
1 95 ILE QG 68 no 100.0 100.0 2.559 2.559 0.000 17 3 no 0.014 0 0
1 96 PHE QB 38 no 100.0 100.0 7.085 7.086 0.001 23 13 no 0.049 0 0
1 97 GLY QA 67 no 100.0 100.0 4.856 4.856 0.000 18 7 no 0.031 0 0
1 99 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.015 0 0
1 99 ASN QD 50 no 100.0 100.0 1.935 1.935 0.000 21 12 no 0.039 0 0
1 100 LYS QB 44 no 100.0 100.0 1.658 1.658 0.000 22 8 no 0.046 0 0
1 100 LYS QD 42 no 100.0 100.0 2.297 2.297 0.000 22 7 no 0.032 0 0
1 100 LYS QE 18 no 100.0 100.0 2.272 2.272 0.000 31 18 no 0.006 0 0
1 100 LYS QG 54 no 100.0 100.0 3.794 3.794 0.000 20 5 no 0.040 0 0
1 101 ASN QB 92 no 100.0 100.0 0.526 0.526 0.000 13 7 no 0.002 0 0
1 101 ASN QD 138 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 102 LYS QB 81 no 100.0 100.0 3.197 3.197 0.000 15 8 no 0.025 0 0
1 102 LYS QG 64 no 100.0 100.0 1.639 1.640 0.000 19 12 no 0.036 0 0
1 103 PRO QB 25 no 100.0 100.0 6.081 6.081 0.000 27 11 no 0.041 0 0
1 103 PRO QD 78 no 100.0 99.9 1.939 1.941 0.002 15 5 no 0.068 0 0
1 103 PRO QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLU QB 115 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.106 0 0
1 104 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0
1 107 GLN QE 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 107 GLN QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLY QA 88 no 100.0 100.0 2.949 2.949 0.001 13 1 no 0.082 0 0
1 109 GLY QA 113 no 100.0 100.0 1.064 1.064 0.000 9 1 no 0.033 0 0
1 110 ARG QB 140 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.236 0 0
1 110 ARG QD 86 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.236 0 0
1 110 ARG QG 124 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 113 GLU QB 114 no 100.0 99.8 1.187 1.190 0.003 8 0 no 0.114 0 0
1 113 GLU QG 123 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 115 ILE QG 39 no 100.0 100.0 3.574 3.575 0.000 22 1 no 0.068 0 0
1 116 VAL QG 27 no 100.0 100.0 19.595 19.596 0.000 26 4 no 0.009 0 0
1 117 ASP QB 62 no 100.0 100.0 3.524 3.524 0.000 19 6 no 0.032 0 0
1 120 LEU QB 57 no 100.0 100.0 9.619 9.619 0.000 20 8 no 0.032 0 0
1 120 LEU QD 36 no 100.0 100.0 20.486 20.486 0.001 23 7 no 0.039 0 0
1 121 SER QB 72 no 100.0 100.0 3.405 3.405 0.000 16 2 no 0.002 0 0
1 123 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 LEU QD 100 no 100.0 100.0 4.726 4.726 0.000 11 3 no 0.000 0 0
1 124 ARG QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ARG QD 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 124 ARG QG 121 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.163 0 0
stop_
save_
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