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 |
|
|
545834 |
1ud7   |
4493 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ud7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 14.4
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 6.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.197
_Stereo_assign_list.Total_e_high_states 88.616
_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 1 MET QB 66 no 75.0 87.4 0.105 0.121 0.015 16 8 no 0.253 0 0
1 1 MET QG 37 no 85.0 90.1 0.570 0.633 0.063 24 15 no 0.663 0 2
1 2 GLN QB 36 no 35.0 99.1 0.143 0.145 0.001 24 13 no 0.141 0 0
1 2 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 2 GLN QG 60 no 15.0 96.4 0.025 0.026 0.001 18 10 no 0.134 0 0
1 3 VAL QG 5 no 100.0 99.3 13.025 13.117 0.092 48 22 no 0.615 0 1
1 4 PHE QB 46 no 100.0 100.0 0.000 0.000 0.000 21 3 no 0.089 0 0
1 5 LEU QB 29 no 100.0 99.5 0.005 0.005 0.000 26 14 no 0.195 0 0
1 5 LEU QD 7 no 100.0 100.0 2.013 2.013 0.000 46 22 no 0.041 0 0
1 6 LYS QB 23 no 10.0 2.5 0.000 0.015 0.015 27 12 no 0.385 0 0
1 6 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 LYS QG 43 no 35.0 62.3 0.106 0.171 0.065 22 8 no 0.644 0 3
1 8 LEU QB 65 no 100.0 100.0 0.088 0.088 0.000 16 6 no 0.316 0 0
1 8 LEU QD 24 no 100.0 85.9 4.461 5.195 0.734 27 15 no 0.015 0 0
1 10 GLY QA 86 yes 100.0 100.0 0.195 0.195 0.000 8 0 no 0.000 0 0
1 11 LYS QB 69 no 10.0 98.8 0.009 0.009 0.000 15 8 no 0.047 0 0
1 11 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 LYS QE 110 no 100.0 100.0 0.002 0.002 0.000 2 1 no 0.156 0 0
1 11 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 13 VAL QG 10 no 60.0 91.2 0.701 0.769 0.068 34 10 yes 1.638 5 11
1 15 ILE QG 44 no 100.0 100.0 0.019 0.019 0.000 22 11 no 0.396 0 0
1 16 GLU QB 70 no 15.0 35.7 0.001 0.002 0.001 15 14 no 0.141 0 0
1 16 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 17 VAL QG 2 no 100.0 92.0 6.891 7.487 0.596 60 31 yes 1.156 1 6
1 18 GLU QB 57 no 95.0 99.6 0.018 0.018 0.000 19 12 no 0.320 0 0
1 18 GLU QG 74 no 10.0 100.0 0.000 0.000 0.000 13 10 no 0.000 0 0
1 19 PRO QB 21 no 100.0 99.8 0.026 0.026 0.000 28 19 no 0.682 0 1
1 19 PRO QD 31 no 50.0 97.5 0.913 0.937 0.023 26 19 no 0.663 0 1
1 19 PRO QG 50 no 60.0 27.1 0.068 0.250 0.182 21 14 no 0.144 0 0
1 20 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.020 0 0
1 21 ASP QB 30 yes 100.0 99.9 0.913 0.913 0.001 26 15 no 0.000 0 0
1 23 VAL QG 1 no 100.0 100.0 8.691 8.691 0.000 60 29 no 0.090 0 0
1 24 GLU QB 76 no 100.0 0.0 0.000 0.076 0.076 12 8 no 0.523 0 2
1 24 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 25 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 21 9 no 0.000 0 0
1 25 ASN QD 62 no 95.0 100.0 1.802 1.802 0.000 17 7 no 0.038 0 0
1 26 PHE QB 38 yes 100.0 100.0 0.446 0.446 0.000 23 11 no 0.020 0 0
1 26 PHE QE 123 no 100.0 99.9 13.249 13.269 0.019 1 1 no 0.396 0 0
1 27 LYS QB 20 no 100.0 99.3 0.046 0.046 0.000 28 18 no 0.034 0 0
1 27 LYS QD 108 no 100.0 68.2 0.028 0.041 0.013 3 3 no 0.518 0 1
1 27 LYS QE 17 no 55.0 27.4 0.047 0.172 0.125 29 21 no 0.390 0 0
1 27 LYS QG 22 no 100.0 100.0 0.075 0.075 0.000 28 24 no 0.518 0 2
1 29 LYS QB 14 no 100.0 100.0 0.013 0.013 0.000 31 23 no 0.141 0 0
1 29 LYS QD 9 no 80.0 10.0 0.009 0.087 0.079 42 32 no 0.846 0 2
1 29 LYS QE 51 no 40.0 12.0 0.040 0.332 0.292 21 17 no 0.553 0 1
1 29 LYS QG 15 no 100.0 0.0 0.000 0.000 0.000 30 24 no 0.000 0 0
1 30 ILE QG 28 no 100.0 100.0 0.057 0.057 0.000 26 10 no 0.544 0 1
1 31 GLN QB 35 no 95.0 89.4 0.011 0.012 0.001 24 12 no 0.472 0 0
1 31 GLN QE 90 no 15.0 58.6 0.085 0.145 0.060 8 5 no 0.864 0 2
1 31 GLN QG 53 no 20.0 96.2 0.016 0.017 0.001 20 12 no 0.112 0 0
1 32 ASP QB 78 no 95.0 75.8 0.009 0.012 0.003 11 2 no 0.293 0 0
1 33 LYS QB 61 no 100.0 99.9 0.058 0.058 0.000 17 5 no 0.320 0 0
1 33 LYS QE 106 no 95.0 100.0 0.033 0.033 0.000 3 2 no 0.635 0 1
1 33 LYS QG 103 no 100.0 100.0 0.040 0.040 0.000 3 1 no 0.582 0 1
1 34 GLU QB 47 yes 100.0 100.0 0.120 0.120 0.000 21 9 no 0.011 0 0
1 34 GLU QG 117 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.349 0 0
1 35 GLY QA 96 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 36 ILE QG 59 no 70.0 78.8 0.082 0.104 0.022 18 7 no 0.020 0 0
1 37 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.000 0 0
1 37 PRO QD 19 yes 100.0 75.2 2.496 3.320 0.825 28 14 yes 1.251 3 4
1 37 PRO QG 101 yes 100.0 100.0 1.549 1.549 0.000 4 4 no 0.009 0 0
1 38 PRO QB 49 yes 100.0 100.0 0.281 0.281 0.000 21 13 no 0.008 0 0
1 38 PRO QD 105 no 100.0 100.0 0.060 0.060 0.000 3 2 no 0.864 0 2
1 38 PRO QG 55 yes 100.0 100.0 0.105 0.105 0.000 19 9 no 0.000 0 0
1 39 ASP QB 95 no 60.0 8.6 0.003 0.035 0.032 5 1 no 0.327 0 0
1 40 GLN QB 56 yes 95.0 87.5 2.240 2.561 0.321 19 11 yes 1.263 1 1
1 40 GLN QE 80 no 5.0 2.1 0.030 1.453 1.422 11 9 no 0.009 0 0
1 41 GLN QB 45 no 100.0 60.9 0.015 0.024 0.010 22 17 no 0.390 0 0
1 41 GLN QE 32 no 100.0 100.0 2.815 2.815 0.000 25 9 no 0.019 0 0
1 41 GLN QG 13 no 100.0 0.0 0.000 0.000 0.000 31 17 no 0.000 0 0
1 42 ARG QB 26 no 80.0 1.5 0.000 0.024 0.024 27 20 no 0.000 0 0
1 42 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 42 ARG QG 25 no 45.0 58.2 0.094 0.162 0.068 27 17 yes 1.002 1 1
1 43 LEU QB 41 no 40.0 55.6 0.058 0.104 0.046 23 15 no 0.814 0 3
1 43 LEU QD 8 no 100.0 100.0 4.472 4.472 0.000 43 29 no 0.012 0 0
1 44 ILE QG 42 no 100.0 100.0 0.003 0.003 0.000 22 7 no 0.228 0 0
1 45 PHE QB 27 no 30.0 100.0 0.023 0.023 0.000 26 9 no 0.000 0 0
1 45 PHE QD 109 no 45.0 15.4 0.023 0.152 0.128 2 0 yes 1.156 1 4
1 47 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 48 LYS QB 72 no 100.0 100.0 0.000 0.000 0.000 14 3 no 0.086 0 0
1 48 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 48 LYS QE 116 no 100.0 100.0 0.044 0.044 0.000 1 0 no 0.809 0 1
1 48 LYS QG 115 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 GLN QE 87 no 55.0 98.9 0.154 0.156 0.002 8 1 no 0.000 0 0
1 50 LEU QB 54 no 100.0 0.0 0.000 0.004 0.004 20 13 no 0.262 0 0
1 50 LEU QD 3 no 70.0 88.0 0.337 0.383 0.046 57 27 no 0.636 0 1
1 51 GLU QB 73 yes 100.0 100.0 0.118 0.118 0.000 13 6 no 0.000 0 0
1 51 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 52 ASP QB 82 no 95.0 99.6 0.079 0.079 0.000 10 5 no 0.523 0 2
1 53 GLY QA 98 yes 100.0 100.0 0.249 0.249 0.000 4 0 no 0.000 0 0
1 54 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ARG QG 64 no 15.0 1.6 0.002 0.145 0.143 16 5 no 0.106 0 0
1 56 LEU QB 18 no 100.0 100.0 0.092 0.092 0.000 28 12 no 0.320 0 0
1 56 LEU QD 4 no 100.0 97.8 4.706 4.810 0.104 50 24 no 0.018 0 0
1 57 SER QB 75 yes 100.0 99.2 0.181 0.182 0.001 12 8 no 0.144 0 0
1 58 ASP QB 71 no 100.0 100.0 0.072 0.072 0.000 14 2 no 0.303 0 0
1 59 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 59 TYR QE 102 yes 95.0 99.6 0.159 0.159 0.001 3 1 no 0.106 0 0
1 60 ASN QB 81 yes 100.0 100.0 0.120 0.120 0.000 10 5 no 0.000 0 0
1 60 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 ILE QG 52 no 100.0 100.0 0.009 0.009 0.000 20 5 no 0.396 0 0
1 62 GLN QB 89 no 100.0 100.0 0.018 0.018 0.000 8 3 no 0.381 0 0
1 62 GLN QE 99 no 45.0 100.0 0.387 0.387 0.000 4 2 no 0.000 0 0
1 62 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 63 LYS QG 58 no 100.0 0.0 0.000 0.001 0.001 18 6 no 0.113 0 0
1 64 GLU QB 83 no 100.0 100.0 0.090 0.090 0.000 9 0 no 0.738 0 3
1 64 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 65 SER QB 16 yes 100.0 100.0 0.115 0.115 0.000 29 4 no 0.011 0 0
1 67 ILE QG 11 no 10.0 99.9 0.008 0.008 0.000 33 11 no 0.012 0 0
1 68 HIS QB 119 no 5.0 10.2 0.000 0.001 0.000 1 1 no 0.089 0 0
1 69 LEU QB 33 yes 100.0 100.0 0.641 0.641 0.000 25 15 no 0.015 0 0
1 69 LEU QD 6 no 100.0 100.0 3.187 3.187 0.000 46 22 no 0.020 0 0
1 70 VAL QG 12 no 95.0 100.0 1.297 1.297 0.000 32 16 no 0.038 0 0
1 71 LEU QB 107 yes 100.0 100.0 0.145 0.145 0.000 3 3 no 0.000 0 0
1 71 LEU QD 39 no 60.0 35.1 0.147 0.417 0.270 23 12 yes 1.254 1 7
1 72 ARG QB 40 yes 80.0 72.7 0.530 0.728 0.199 23 15 yes 1.478 1 3
1 72 ARG QG 91 no 95.0 71.6 0.001 0.002 0.000 8 7 no 0.000 0 0
1 73 LEU QB 93 no 20.0 29.1 0.000 0.001 0.000 6 1 no 0.073 0 0
1 73 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 74 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 74 ARG QG 118 no 10.0 9.6 0.000 0.000 0.000 1 1 no 0.073 0 0
1 76 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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