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 |
|
|
560108 |
2m4g   |
19002 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 14.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.079
_Stereo_assign_list.Total_e_high_states 148.378
_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 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 2 ARG QB 77 no 50.0 38.4 0.060 0.156 0.096 8 7 no 0.780 0 4
1 3 PRO QB 64 no 80.0 63.7 0.114 0.180 0.065 9 5 no 0.915 0 1
1 3 PRO QD 34 yes 80.0 74.9 0.327 0.437 0.110 16 9 no 0.780 0 4
1 3 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 PHE QB 73 no 5.0 90.6 0.016 0.018 0.002 8 5 no 0.164 0 0
1 7 ARG QB 76 no 90.0 96.7 0.054 0.056 0.002 8 7 no 0.622 0 2
1 9 ARG QB 35 no 60.0 73.6 0.032 0.043 0.011 16 12 no 0.643 0 1
1 9 ARG QG 91 no 40.0 99.1 0.008 0.008 0.000 5 5 no 0.038 0 0
1 11 LEU QB 2 no 100.0 78.6 4.121 5.242 1.121 34 17 no 0.643 0 1
1 11 LEU QD 1 no 100.0 99.4 23.260 23.412 0.152 37 17 no 0.428 0 0
1 13 ASP QB 84 no 50.0 12.7 0.023 0.183 0.160 6 1 no 0.608 0 8
1 14 GLU QB 72 yes 75.0 70.5 0.968 1.372 0.404 8 5 yes 1.283 5 5
1 14 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 GLU QB 6 yes 100.0 92.4 2.122 2.297 0.175 31 18 no 0.428 0 0
1 15 GLU QG 38 no 65.0 52.6 0.515 0.980 0.464 15 9 yes 1.026 1 39
1 16 TYR QB 19 no 100.0 99.2 2.999 3.024 0.025 21 11 no 0.252 0 0
1 17 ASP QB 56 no 100.0 82.8 1.559 1.882 0.324 11 5 no 0.486 0 0
1 18 GLU QB 18 no 100.0 51.5 0.201 0.391 0.190 21 11 no 0.077 0 0
1 18 GLU QG 30 yes 100.0 94.5 0.546 0.578 0.032 18 13 no 0.186 0 0
1 19 PHE QB 12 no 100.0 99.9 1.364 1.366 0.002 26 12 no 0.086 0 0
1 19 PHE QE 17 no 100.0 99.8 23.116 23.152 0.035 21 9 no 0.196 0 0
1 20 LYS QB 25 no 100.0 90.6 1.463 1.614 0.152 19 14 no 0.043 0 0
1 20 LYS QD 44 no 80.0 87.5 0.486 0.556 0.070 14 12 no 0.610 0 4
1 20 LYS QE 29 yes 100.0 90.6 0.777 0.859 0.081 18 13 no 0.588 0 4
1 20 LYS QG 11 no 60.0 40.1 0.047 0.118 0.071 27 18 no 0.588 0 4
1 21 LYS QB 114 no 20.0 25.9 0.066 0.255 0.189 2 2 no 0.892 0 4
1 21 LYS QE 75 no 40.0 16.6 0.061 0.366 0.305 8 6 yes 1.206 2 4
1 21 LYS QG 37 no 80.0 76.4 0.342 0.448 0.106 15 8 no 0.776 0 4
1 22 ARG QB 8 no 65.0 56.9 0.312 0.548 0.236 30 15 yes 1.173 1 4
1 22 ARG QD 99 no 20.0 98.9 0.004 0.004 0.000 4 4 no 0.000 0 0
1 22 ARG QG 23 no 100.0 72.6 0.597 0.823 0.225 20 15 no 0.714 0 4
1 23 ARG QB 5 yes 100.0 80.8 2.402 2.972 0.571 32 22 no 0.187 0 0
1 23 ARG QD 14 no 100.0 90.2 0.842 0.933 0.091 25 15 no 0.798 0 2
1 23 ARG QG 9 no 100.0 93.3 2.937 3.147 0.210 30 23 no 0.327 0 0
1 24 GLU QB 106 no 90.0 9.7 0.001 0.012 0.011 3 3 no 0.170 0 0
1 24 GLU QG 95 yes 80.0 66.0 0.326 0.494 0.168 4 3 yes 1.042 1 4
1 25 SER QB 51 no 80.0 39.1 0.255 0.653 0.397 12 8 no 0.892 0 16
1 26 ARG QB 21 no 80.0 67.9 0.181 0.266 0.085 21 15 no 0.615 0 4
1 26 ARG QD 10 yes 100.0 97.4 0.863 0.885 0.023 27 15 no 0.159 0 0
1 26 ARG QG 31 no 100.0 96.3 2.568 2.667 0.098 18 14 no 0.714 0 4
1 27 GLY QA 113 yes 100.0 99.3 0.116 0.116 0.001 2 2 no 0.092 0 0
1 28 GLY QA 71 no 35.0 28.7 0.186 0.647 0.461 8 5 no 0.114 0 0
1 29 LYS QB 50 no 100.0 100.0 0.227 0.227 0.000 12 5 no 0.007 0 0
1 29 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 LYS QE 108 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 29 LYS QG 43 no 70.0 6.1 0.063 1.029 0.966 14 12 yes 1.539 5 14
1 30 TYR QB 7 yes 100.0 77.9 1.579 2.027 0.448 31 20 no 0.172 0 0
1 31 SER QB 28 no 95.0 55.0 0.237 0.432 0.194 18 7 no 0.696 0 4
1 32 ILE QG 33 no 95.0 80.8 7.214 8.930 1.716 17 2 yes 1.981 1 3
1 33 ASP QB 32 no 55.0 26.4 0.119 0.452 0.333 18 15 no 0.870 0 8
1 34 ASP QB 13 no 70.0 52.2 0.543 1.041 0.498 26 15 no 0.870 0 16
1 35 TYR QB 3 yes 100.0 87.2 1.853 2.125 0.272 32 11 no 0.203 0 0
1 35 TYR QD 118 yes 95.0 87.9 1.422 1.619 0.196 1 1 yes 1.546 1 1
1 36 LEU QB 27 yes 100.0 95.7 0.687 0.719 0.031 18 5 no 0.240 0 0
1 36 LEU QD 4 no 100.0 97.9 17.487 17.868 0.382 32 19 no 0.286 0 0
1 38 ASP QB 49 no 95.0 99.2 0.088 0.088 0.001 12 4 no 0.110 0 0
1 39 ARG QB 22 no 100.0 96.6 0.255 0.264 0.009 20 10 no 0.226 0 0
1 39 ARG QD 15 no 100.0 95.1 2.584 2.718 0.134 24 15 no 0.476 0 0
1 39 ARG QG 94 yes 100.0 93.6 0.188 0.201 0.013 4 3 no 0.178 0 0
1 40 GLU QB 85 no 90.0 87.0 2.740 3.151 0.411 6 2 yes 1.640 4 4
1 40 GLU QG 41 yes 85.0 98.6 0.165 0.168 0.002 14 9 no 0.088 0 0
1 41 ARG QB 105 no 5.0 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 41 ARG QD 104 yes 95.0 77.9 0.242 0.311 0.069 3 3 no 0.216 0 0
1 41 ARG QG 46 no 65.0 57.6 0.364 0.631 0.268 13 2 yes 1.159 2 6
1 42 GLU QG 20 no 45.0 18.0 0.080 0.445 0.365 21 14 yes 1.547 1 9
1 43 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 GLU QG 45 no 70.0 67.0 0.055 0.082 0.027 14 13 no 0.430 0 0
1 44 GLU QG 54 yes 80.0 38.6 0.130 0.337 0.207 12 12 no 0.430 0 0
1 45 LEU QB 26 yes 100.0 99.7 0.955 0.958 0.003 19 15 no 0.047 0 0
1 45 LEU QD 36 no 95.0 89.2 6.559 7.356 0.796 16 15 yes 1.459 2 4
1 46 LEU QB 24 no 50.0 4.4 0.038 0.845 0.807 20 18 yes 1.433 3 6
1 46 LEU QD 53 no 85.0 82.7 1.529 1.849 0.320 12 11 yes 1.254 3 5
1 47 GLU QB 40 no 60.0 13.2 0.038 0.291 0.253 15 14 yes 1.059 2 4
1 47 GLU QG 59 no 55.0 42.2 0.192 0.456 0.264 11 10 no 0.350 0 0
1 48 ARG QB 61 no 45.0 33.7 0.014 0.042 0.028 10 8 no 0.678 0 1
1 48 ARG QD 98 no 5.0 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 ARG QG 111 no 15.0 40.7 0.003 0.006 0.004 2 2 no 0.153 0 0
1 49 ASP QB 87 no 55.0 23.9 0.125 0.525 0.399 5 1 yes 1.543 6 7
1 50 GLU QB 58 no 35.0 42.4 0.009 0.020 0.012 11 10 no 0.359 0 0
1 50 GLU QG 97 no 90.0 48.2 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 GLU QB 42 no 80.0 57.8 0.225 0.389 0.164 14 12 no 0.461 0 0
1 51 GLU QG 65 no 65.0 49.9 0.010 0.020 0.010 9 6 no 0.570 0 1
1 52 GLU QB 57 no 95.0 96.5 0.063 0.065 0.002 11 9 no 0.141 0 0
1 52 GLU QG 103 no 45.0 59.2 0.000 0.000 0.000 3 3 no 0.000 0 0
1 54 ILE QG 55 yes 100.0 99.0 0.941 0.950 0.009 11 1 no 0.135 0 0
1 55 PHE QB 39 no 100.0 99.8 2.888 2.894 0.007 15 11 no 0.153 0 0
1 55 PHE QD 69 yes 100.0 99.7 0.484 0.486 0.002 8 4 no 0.098 0 0
1 56 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 58 GLY QA 93 no 85.0 16.1 0.001 0.003 0.003 4 3 no 0.241 0 0
1 59 PHE QB 16 yes 100.0 92.2 0.829 0.899 0.070 23 17 no 0.798 0 2
1 60 GLY QA 60 no 5.0 36.8 0.000 0.001 0.001 10 7 no 0.098 0 0
1 61 LEU QB 70 no 90.0 89.9 0.009 0.010 0.001 8 5 no 0.384 0 0
1 61 LEU QD 92 no 25.0 10.9 0.012 0.108 0.096 4 3 no 0.720 0 4
1 62 LYS QB 83 no 5.0 100.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 62 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 62 LYS QG 62 no 35.0 11.7 0.009 0.076 0.068 10 9 no 0.617 0 2
1 65 ARG QB 74 no 85.0 84.6 0.554 0.655 0.101 8 6 no 0.855 0 3
1 65 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 65 ARG QG 81 no 45.0 53.5 0.029 0.054 0.025 7 6 no 0.491 0 0
1 66 ARG QB 68 no 55.0 87.2 0.028 0.033 0.004 9 9 no 0.523 0 1
1 66 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 ARG QG 96 no 100.0 84.2 0.001 0.001 0.000 4 4 no 0.156 0 0
1 67 SER QB 80 no 65.0 11.2 0.013 0.120 0.107 7 4 no 0.180 0 0
1 68 ARG QB 63 no 80.0 87.2 0.029 0.034 0.004 10 10 no 0.523 0 1
1 68 ARG QG 101 no 85.0 78.3 0.002 0.002 0.000 3 3 no 0.108 0 0
1 69 LYS QB 47 no 90.0 30.7 0.010 0.031 0.022 13 12 no 0.523 0 1
1 69 LYS QD 109 no 10.0 87.3 0.000 0.000 0.000 2 2 no 0.016 0 0
1 69 LYS QG 48 no 80.0 28.7 0.052 0.181 0.129 13 13 no 0.617 0 2
1 71 GLU QB 67 no 45.0 16.8 0.031 0.188 0.156 9 9 no 0.461 0 0
1 71 GLU QG 86 no 20.0 90.4 0.015 0.017 0.002 6 4 no 0.145 0 0
1 72 ARG QB 79 no 70.0 18.5 0.000 0.002 0.002 8 8 no 0.108 0 0
1 72 ARG QG 90 no 100.0 1.3 0.000 0.001 0.001 5 5 no 0.156 0 0
1 74 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 74 LYS QD 88 no 30.0 10.8 0.017 0.161 0.144 5 3 yes 1.099 2 2
1 74 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 74 LYS QG 82 no 25.0 13.5 0.011 0.078 0.068 7 7 no 0.617 0 2
1 75 LEU QB 52 no 85.0 74.4 0.003 0.003 0.001 12 10 no 0.156 0 0
1 75 LEU QD 66 no 45.0 1.7 0.009 0.541 0.532 9 8 no 0.862 0 5
stop_
save_
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