NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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481293 |
1bjx   |
4156 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bjx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 8.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 14.371
_Stereo_assign_list.Total_e_high_states 107.529
_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 5 LEU QB 45 no 41.7 64.5 0.004 0.006 0.002 10 1 no 0.025 0 0
1 5 LEU QD 16 yes 100.0 93.2 1.291 1.386 0.095 18 9 no 0.697 0 4
1 6 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 PRO QD 40 yes 100.0 100.0 0.113 0.113 0.000 11 3 no 0.000 0 0
1 7 ASP QB 41 no 75.0 44.5 0.081 0.181 0.101 11 4 no 0.522 0 1
1 8 GLY QA 8 no 50.0 39.7 0.371 0.935 0.564 24 12 yes 1.120 4 20
1 12 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLU QG 90 no 62.5 9.4 0.010 0.105 0.095 5 0 no 0.710 0 2
1 14 LEU QB 68 no 62.5 98.1 0.012 0.012 0.000 7 0 no 0.035 0 0
1 14 LEU QD 7 no 70.8 69.2 1.060 1.530 0.471 26 15 no 0.697 0 6
1 15 VAL QG 5 no 100.0 99.9 10.365 10.373 0.009 26 6 no 0.209 0 0
1 16 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 17 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 SER QB 31 no 100.0 100.0 0.626 0.626 0.000 13 4 no 0.027 0 0
1 19 GLU QB 100 no 16.7 17.1 0.005 0.031 0.026 4 0 no 0.407 0 0
1 19 GLU QG 131 yes 79.2 13.0 0.131 1.010 0.878 1 1 no 0.000 0 0
1 20 VAL QG 9 no 66.7 29.4 0.638 2.167 1.529 24 14 yes 1.801 23 29
1 22 VAL QG 15 yes 91.7 79.0 1.551 1.962 0.412 18 9 yes 1.419 4 6
1 23 ILE QG 63 no 54.2 16.3 0.014 0.086 0.072 8 4 no 0.610 0 2
1 24 GLY QA 35 no 100.0 100.0 1.204 1.204 0.000 12 2 no 0.000 0 0
1 25 PHE QB 77 no 83.3 62.7 0.070 0.111 0.041 7 4 no 0.311 0 0
1 26 PHE QB 39 no 91.7 1.1 0.025 2.233 2.208 11 3 no 0.215 0 0
1 27 LYS QB 109 no 83.3 85.6 0.111 0.130 0.019 3 0 no 0.282 0 0
1 27 LYS QG 52 no 100.0 0.0 0.000 0.002 0.002 9 0 no 0.099 0 0
1 28 ASP QB 47 no 45.8 19.4 0.008 0.043 0.035 10 4 no 0.536 0 1
1 29 VAL QG 11 no 58.3 37.9 0.855 2.257 1.401 20 9 yes 1.768 28 29
1 30 GLU QB 61 yes 100.0 99.9 0.114 0.114 0.000 8 3 no 0.030 0 0
1 30 GLU QG 65 yes 75.0 74.9 0.182 0.243 0.061 8 5 no 0.508 0 1
1 31 SER QB 28 no 100.0 100.0 0.260 0.260 0.000 14 5 no 0.005 0 0
1 32 ASP QB 128 no 50.0 93.5 0.102 0.109 0.007 1 0 no 0.326 0 0
1 35 LYS QB 25 no 100.0 98.8 0.227 0.230 0.003 15 10 no 0.249 0 0
1 35 LYS QD 121 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.074 0 0
1 35 LYS QG 46 no 62.5 66.5 0.072 0.109 0.036 10 3 no 0.753 0 1
1 36 GLN QB 12 no 100.0 96.8 0.429 0.443 0.014 20 10 no 0.107 0 0
1 36 GLN QE 24 no 100.0 100.0 0.189 0.189 0.000 15 9 no 0.026 0 0
1 36 GLN QG 101 no 75.0 99.6 0.018 0.018 0.000 4 1 no 0.031 0 0
1 37 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 38 LEU QB 51 no 50.0 78.3 0.028 0.036 0.008 9 0 no 0.126 0 0
1 38 LEU QD 70 yes 83.3 89.2 1.736 1.947 0.211 7 1 yes 1.872 1 4
1 39 GLN QB 32 no 100.0 100.0 0.013 0.013 0.000 13 5 no 0.000 0 0
1 39 GLN QE 14 no 16.7 75.2 0.008 0.010 0.003 19 13 no 0.249 0 0
1 39 GLN QG 43 yes 83.3 98.9 0.693 0.700 0.008 11 5 no 0.285 0 0
1 42 GLU QB 69 no 100.0 94.0 0.025 0.027 0.002 7 1 no 0.412 0 0
1 42 GLU QG 81 no 70.8 39.7 0.029 0.072 0.043 6 0 no 0.542 0 1
1 45 ASP QB 114 no 4.2 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 46 ASP QB 85 no 25.0 91.9 0.004 0.004 0.000 6 2 no 0.084 0 0
1 47 ILE QG 83 no 75.0 95.4 0.020 0.021 0.001 6 1 no 0.617 0 1
1 48 PRO QB 95 no 58.3 100.0 0.459 0.459 0.000 5 5 no 0.013 0 0
1 48 PRO QD 38 no 100.0 99.9 0.610 0.610 0.000 11 0 no 0.054 0 0
1 48 PRO QG 21 no 45.8 93.9 0.112 0.119 0.007 17 10 no 0.300 0 0
1 49 PHE QB 34 no 95.8 82.9 0.525 0.634 0.108 12 2 no 0.285 0 0
1 50 GLY QA 20 no 100.0 99.4 0.054 0.055 0.000 17 5 no 0.039 0 0
1 51 ILE QG 44 no 100.0 100.0 0.006 0.006 0.000 10 1 no 0.253 0 0
1 53 SER QB 74 no 41.7 18.8 0.000 0.000 0.000 7 3 no 0.071 0 0
1 54 ASN QD 29 no 83.3 99.9 0.206 0.206 0.000 14 8 no 0.051 0 0
1 55 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 56 ASP QB 86 no 12.5 94.3 0.002 0.002 0.000 6 3 no 0.051 0 0
1 57 VAL QG 1 no 100.0 100.0 17.238 17.238 0.000 32 8 no 0.020 0 0
1 58 PHE QB 60 no 100.0 100.0 0.203 0.203 0.000 8 2 no 0.000 0 0
1 60 LYS QB 108 no 100.0 99.1 0.009 0.010 0.000 3 0 no 0.231 0 0
1 60 LYS QD 33 no 54.2 82.3 0.101 0.123 0.022 13 6 no 0.675 0 2
1 60 LYS QE 115 no 83.3 19.5 0.015 0.080 0.064 3 3 no 0.522 0 1
1 60 LYS QG 62 no 66.7 48.4 0.205 0.423 0.219 8 4 no 0.302 0 0
1 61 TYR QB 66 no 70.8 36.5 0.048 0.130 0.083 8 6 no 0.775 0 3
1 62 GLN QB 87 no 33.3 34.8 0.004 0.012 0.008 6 5 no 0.194 0 0
1 62 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 GLN QG 103 no 45.8 17.8 0.086 0.483 0.397 4 3 yes 1.167 3 12
1 63 LEU QB 18 no 58.3 78.9 0.119 0.151 0.032 17 3 no 0.728 0 8
1 63 LEU QD 6 no 62.5 30.0 0.507 1.691 1.184 26 7 yes 1.939 10 23
1 64 ASP QB 99 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.196 0 0
1 65 LYS QB 119 no 75.0 96.6 0.031 0.032 0.001 2 0 no 0.431 0 0
1 66 ASP QB 93 no 87.5 84.7 0.180 0.213 0.033 5 1 no 0.532 0 2
1 68 VAL QG 30 no 66.7 28.7 0.888 3.088 2.200 14 10 yes 1.517 33 49
1 69 VAL QG 2 yes 100.0 99.4 12.246 12.324 0.078 30 8 no 0.775 0 3
1 70 LEU QB 49 no 95.8 50.7 0.001 0.002 0.001 10 6 no 0.099 0 0
1 70 LEU QD 3 yes 100.0 100.0 11.894 11.896 0.001 29 18 no 0.081 0 0
1 71 PHE QB 42 no 100.0 98.6 2.123 2.152 0.029 11 5 no 0.214 0 0
1 72 LYS QB 73 no 66.7 6.0 0.001 0.018 0.017 7 3 no 0.284 0 0
1 72 LYS QD 76 no 62.5 34.6 0.054 0.156 0.102 7 4 yes 1.193 1 4
1 72 LYS QE 113 no 29.2 100.0 0.057 0.057 0.000 3 2 no 0.002 0 0
1 72 LYS QG 50 no 100.0 100.0 0.024 0.024 0.000 9 0 no 0.389 0 0
1 73 LYS QB 98 no 100.0 98.2 0.099 0.101 0.002 4 0 no 0.403 0 0
1 73 LYS QD 126 no 66.7 56.1 0.063 0.112 0.049 1 0 no 0.796 0 5
1 73 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 PHE QB 92 no 100.0 97.6 0.097 0.099 0.002 5 1 no 0.413 0 0
1 75 ASP QB 80 no 91.7 85.6 0.082 0.096 0.014 6 0 no 0.409 0 0
1 76 GLU QB 79 no 66.7 81.7 0.052 0.064 0.012 6 0 no 0.780 0 3
1 77 GLY QA 78 no 100.0 100.0 0.164 0.164 0.000 6 0 no 0.000 0 0
1 78 ARG QB 72 no 54.2 82.9 0.060 0.072 0.012 7 3 no 0.590 0 2
1 78 ARG QD 124 no 16.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 ASN QB 37 no 54.2 71.5 0.057 0.080 0.023 12 7 no 0.223 0 0
1 79 ASN QD 84 no 100.0 100.0 0.015 0.015 0.000 6 2 no 0.190 0 0
1 80 ASN QD 107 no 37.5 99.5 0.097 0.098 0.000 3 0 no 0.083 0 0
1 81 PHE QB 58 no 100.0 99.2 0.087 0.087 0.001 8 1 no 0.786 0 1
1 82 GLU QB 97 no 50.0 25.9 0.023 0.087 0.065 4 0 no 0.397 0 0
1 83 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 GLU QG 106 no 41.7 98.5 0.152 0.154 0.002 3 0 no 0.191 0 0
1 85 VAL QG 10 yes 75.0 89.4 5.350 5.986 0.636 21 9 yes 1.907 3 14
1 87 LYS QB 17 no 91.7 95.5 0.060 0.063 0.003 18 14 no 0.249 0 0
1 87 LYS QD 123 no 87.5 3.2 0.000 0.000 0.000 1 0 no 0.063 0 0
1 87 LYS QE 75 no 16.7 33.2 0.009 0.027 0.018 7 4 no 0.577 0 1
1 87 LYS QG 59 no 100.0 100.0 0.157 0.157 0.000 8 2 no 0.000 0 0
1 88 GLU QG 96 no 75.0 61.5 0.036 0.059 0.023 4 0 no 0.700 0 2
1 89 ASN QB 36 no 100.0 89.2 0.027 0.030 0.003 12 4 no 0.422 0 0
1 89 ASN QD 13 no 100.0 100.0 1.607 1.608 0.000 19 4 no 0.022 0 0
1 90 LEU QB 57 no 100.0 100.0 0.039 0.039 0.000 8 1 no 0.000 0 0
1 90 LEU QD 4 no 100.0 100.0 10.888 10.888 0.000 26 5 no 0.024 0 0
1 91 LEU QB 56 no 100.0 100.0 0.494 0.494 0.000 8 1 no 0.004 0 0
1 91 LEU QD 23 no 58.3 62.4 0.040 0.064 0.024 15 5 no 0.665 0 1
1 92 ASP QB 53 no 87.5 77.4 0.052 0.067 0.015 9 3 no 0.577 0 1
1 93 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 94 ILE QG 48 no 66.7 59.9 0.061 0.102 0.041 10 5 no 0.477 0 0
1 95 LYS QB 67 no 100.0 100.0 0.298 0.298 0.000 7 0 no 0.014 0 0
1 95 LYS QG 91 no 66.7 36.4 0.031 0.084 0.053 5 1 no 0.616 0 4
1 97 ASN QB 54 no 100.0 99.8 0.061 0.061 0.000 9 6 no 0.329 0 0
1 97 ASN QD 19 no 100.0 99.8 1.018 1.020 0.002 17 5 no 0.110 0 0
1 98 GLN QB 64 no 100.0 100.0 0.065 0.065 0.000 8 5 no 0.021 0 0
1 98 GLN QE 26 no 33.3 100.0 0.024 0.024 0.000 15 11 no 0.000 0 0
1 98 GLN QG 22 no 91.7 54.1 0.450 0.832 0.382 16 7 yes 1.601 4 6
1 99 LEU QB 89 no 75.0 7.6 0.000 0.006 0.005 5 0 no 0.273 0 0
1 99 LEU QD 88 no 83.3 99.5 0.425 0.427 0.002 6 6 no 0.226 0 0
1 100 PRO QB 94 no 54.2 89.2 0.153 0.172 0.019 5 4 no 0.546 0 1
1 100 PRO QG 112 no 100.0 100.0 0.018 0.018 0.000 3 2 no 0.546 0 1
1 101 LEU QB 71 no 41.7 48.0 0.015 0.031 0.016 7 2 no 0.278 0 0
1 101 LEU QD 111 no 37.5 92.9 0.030 0.032 0.002 3 2 no 0.226 0 0
1 102 VAL QG 118 no 12.5 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ILE QG 105 no 12.5 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 104 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 104 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 107 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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