NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
413805 |
2cq8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cq8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 21.5
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 9.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 25.611
_Stereo_assign_list.Total_e_high_states 596.258
_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 8 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PHE QB 119 no 35.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 16 VAL QG 66 no 40.0 9.2 0.407 4.431 4.025 12 2 yes 2.164 26 46
1 17 LEU QB 56 no 100.0 77.8 2.446 3.144 0.698 14 6 yes 2.030 4 4
1 17 LEU QD 19 no 100.0 98.8 24.071 24.364 0.293 26 11 yes 1.318 2 8
1 18 GLU QB 115 no 70.0 55.1 0.006 0.011 0.005 4 0 no 0.133 0 0
1 18 GLU QG 105 no 65.0 14.1 0.010 0.073 0.062 6 0 no 0.461 0 0
1 19 LEU QB 50 yes 100.0 53.1 1.091 2.054 0.963 15 8 no 0.000 0 0
1 19 LEU QD 10 no 100.0 98.3 24.266 24.677 0.411 34 12 no 0.473 0 0
1 21 GLU QG 88 yes 100.0 86.5 1.110 1.282 0.173 9 3 no 0.021 0 0
1 23 GLU QB 37 yes 85.0 66.2 1.554 2.348 0.794 18 6 yes 1.056 4 12
1 23 GLU QG 38 no 55.0 37.2 0.273 0.734 0.461 17 5 no 0.880 0 16
1 24 LEU QB 83 no 100.0 99.4 1.458 1.466 0.008 10 4 no 0.110 0 0
1 24 LEU QD 21 no 70.0 80.8 17.442 21.586 4.144 22 7 yes 1.849 36 52
1 25 VAL QG 35 no 100.0 97.9 29.179 29.818 0.639 18 2 no 0.056 0 0
1 28 GLU QB 97 yes 90.0 86.0 0.869 1.011 0.142 7 0 no 0.920 0 4
1 28 GLU QG 77 yes 100.0 96.8 0.152 0.157 0.005 10 0 no 0.167 0 0
1 30 VAL QG 9 no 100.0 100.0 21.965 21.968 0.003 34 6 no 0.072 0 0
1 31 ARG QB 53 yes 100.0 96.1 0.192 0.200 0.008 14 2 no 0.065 0 0
1 31 ARG QD 45 no 60.0 41.4 0.359 0.866 0.507 15 4 yes 0.900 0 32
1 31 ARG QG 28 no 55.0 99.9 0.139 0.139 0.000 19 5 no 0.039 0 0
1 32 SER QB 87 yes 90.0 95.0 0.290 0.306 0.015 9 2 no 0.394 0 0
1 33 VAL QG 7 no 100.0 99.9 31.035 31.062 0.027 39 12 no 0.101 0 0
1 34 TRP QB 48 no 100.0 100.0 0.102 0.102 0.000 15 7 no 0.000 0 0
1 35 GLN QE 67 no 25.0 44.6 0.035 0.077 0.043 12 3 no 0.884 0 1
1 35 GLN QG 25 no 90.0 99.9 0.022 0.022 0.000 20 6 no 0.017 0 0
1 36 ARG QB 82 no 80.0 38.3 0.036 0.093 0.057 10 4 no 0.709 0 2
1 36 ARG QD 81 no 90.0 5.8 0.002 0.031 0.029 10 4 no 0.532 0 1
1 36 ARG QG 92 no 85.0 77.5 0.544 0.702 0.158 8 0 no 0.972 0 3
1 37 ILE QG 55 yes 100.0 100.0 4.546 4.548 0.002 14 4 no 0.069 0 0
1 38 LEU QB 34 no 100.0 100.0 2.587 2.587 0.000 19 11 no 0.000 0 0
1 38 LEU QD 5 no 100.0 100.0 20.004 20.005 0.000 42 14 no 0.042 0 0
1 39 PRO QD 60 yes 100.0 100.0 2.577 2.577 0.000 13 4 no 0.020 0 0
1 39 PRO QG 109 no 100.0 100.0 1.724 1.725 0.000 6 1 no 0.044 0 0
1 40 LYS QB 111 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.006 0 0
1 40 LYS QG 112 no 75.0 100.0 0.097 0.097 0.000 5 1 no 0.000 0 0
1 41 VAL QG 13 no 100.0 99.7 30.880 30.984 0.104 30 10 no 0.982 0 1
1 42 LEU QB 102 no 85.0 99.9 0.007 0.007 0.000 7 3 no 0.009 0 0
1 42 LEU QD 95 no 90.0 97.6 0.449 0.460 0.011 8 3 no 0.410 0 0
1 43 GLU QG 99 no 100.0 99.7 0.100 0.100 0.000 7 1 no 0.982 0 1
1 44 VAL QG 2 no 100.0 100.0 20.494 20.500 0.006 45 15 no 0.143 0 0
1 45 GLU QB 94 no 100.0 95.0 0.675 0.711 0.035 8 1 no 0.552 0 2
1 46 ASP QB 73 no 60.0 39.5 0.013 0.033 0.020 11 4 no 0.353 0 0
1 47 SER QB 108 no 100.0 100.0 0.035 0.035 0.000 6 1 no 0.552 0 2
1 49 ASP QB 15 yes 95.0 60.8 0.677 1.112 0.435 28 12 no 0.860 0 5
1 50 PHE QB 22 no 100.0 65.6 0.937 1.429 0.492 21 5 no 0.013 0 0
1 51 PHE QB 104 no 100.0 100.0 0.025 0.025 0.000 6 0 no 0.328 0 0
1 52 LYS QB 71 yes 100.0 90.9 0.216 0.237 0.022 12 6 no 0.635 0 1
1 52 LYS QD 76 no 80.0 92.9 0.087 0.094 0.007 11 7 no 0.424 0 0
1 52 LYS QG 62 no 75.0 1.7 0.001 0.057 0.056 13 5 no 0.608 0 1
1 53 SER QB 32 no 95.0 93.0 0.903 0.971 0.068 19 9 no 0.894 0 2
1 54 GLY QA 120 no 100.0 100.0 0.006 0.006 0.000 2 1 no 0.184 0 0
1 58 VAL QG 51 no 80.0 82.2 4.858 5.908 1.050 14 1 yes 1.556 4 16
1 59 ASP QB 24 no 80.0 86.7 0.698 0.806 0.107 20 2 no 0.721 0 4
1 60 VAL QG 4 no 100.0 100.0 39.065 39.065 0.000 43 10 no 0.041 0 0
1 61 VAL QG 30 no 100.0 100.0 13.010 13.014 0.004 19 7 no 0.092 0 0
1 62 ARG QD 59 no 100.0 85.6 0.096 0.113 0.016 13 2 no 0.503 0 1
1 62 ARG QG 43 no 90.0 78.4 2.753 3.511 0.758 16 5 yes 1.921 4 4
1 63 LEU QB 29 yes 100.0 100.0 2.502 2.502 0.000 19 7 no 0.033 0 0
1 63 LEU QD 1 no 100.0 100.0 27.781 27.781 0.000 46 13 no 0.024 0 0
1 64 VAL QG 11 no 100.0 98.6 35.129 35.621 0.492 32 6 no 0.189 0 0
1 65 GLU QB 103 no 100.0 99.6 0.268 0.269 0.001 6 0 no 0.055 0 0
1 65 GLU QG 54 no 100.0 99.8 0.097 0.098 0.000 14 3 no 0.020 0 0
1 66 GLU QG 26 no 100.0 99.7 0.176 0.177 0.000 20 8 no 0.065 0 0
1 67 VAL QG 16 no 100.0 100.0 29.182 29.188 0.005 27 6 no 0.088 0 0
1 68 LYS QB 84 no 60.0 21.6 0.001 0.005 0.004 9 0 no 0.159 0 0
1 68 LYS QD 86 yes 90.0 78.3 0.189 0.241 0.052 9 2 no 0.658 0 2
1 68 LYS QG 72 no 100.0 97.6 0.712 0.730 0.017 11 3 no 0.230 0 0
1 69 GLU QG 91 no 100.0 99.8 0.068 0.068 0.000 8 0 no 0.020 0 0
1 70 LEU QB 70 no 100.0 96.9 0.096 0.099 0.003 12 6 no 0.116 0 0
1 70 LEU QD 18 no 100.0 99.9 6.809 6.814 0.005 26 5 no 0.091 0 0
1 71 CYS QB 17 no 100.0 91.9 0.532 0.578 0.047 27 14 no 0.123 0 0
1 72 ASP QB 98 yes 100.0 99.6 0.936 0.940 0.004 7 1 no 0.119 0 0
1 73 GLY QA 110 no 100.0 99.7 1.067 1.071 0.004 6 4 no 0.204 0 0
1 74 LEU QB 33 yes 100.0 97.8 0.210 0.214 0.005 19 11 no 0.103 0 0
1 74 LEU QD 8 no 100.0 98.2 13.105 13.347 0.242 38 18 no 0.135 0 0
1 75 GLU QB 107 no 60.0 25.8 0.218 0.846 0.627 6 1 yes 1.206 12 12
1 75 GLU QG 93 no 65.0 89.8 0.094 0.105 0.011 8 1 no 0.173 0 0
1 76 LEU QB 40 yes 100.0 63.8 0.450 0.705 0.255 17 10 no 0.829 0 7
1 76 LEU QD 12 no 100.0 99.8 17.140 17.173 0.033 32 11 no 0.417 0 0
1 77 GLU QB 85 yes 95.0 95.5 1.868 1.956 0.088 9 1 no 0.675 0 4
1 77 GLU QG 65 yes 100.0 100.0 2.137 2.138 0.001 12 1 no 0.103 0 0
1 78 ASN QB 61 no 100.0 98.4 0.144 0.147 0.002 13 5 no 0.112 0 0
1 78 ASN QD 57 no 100.0 99.8 2.497 2.501 0.004 14 7 no 0.238 0 0
1 79 GLU QB 96 no 70.0 81.0 0.172 0.213 0.041 7 0 no 0.861 0 1
1 79 GLU QG 106 no 75.0 16.3 0.024 0.144 0.121 6 1 no 0.675 0 4
1 80 ASP QB 27 no 65.0 44.0 0.413 0.938 0.525 20 10 no 0.829 0 17
1 81 VAL QG 3 no 100.0 98.9 32.724 33.093 0.369 44 12 no 0.384 0 0
1 82 TYR QB 90 no 100.0 99.9 0.452 0.453 0.001 8 0 no 0.062 0 0
1 83 MET QB 78 yes 85.0 95.0 0.346 0.364 0.018 10 1 no 0.302 0 0
1 83 MET QG 89 no 80.0 81.0 0.378 0.467 0.089 8 0 no 0.569 0 4
1 85 SER QB 36 yes 100.0 100.0 2.309 2.309 0.000 18 4 no 0.029 0 0
1 87 PHE QB 42 no 100.0 100.0 0.407 0.407 0.000 16 3 no 0.012 0 0
1 88 GLY QA 47 yes 100.0 100.0 1.120 1.120 0.000 15 6 no 0.028 0 0
1 89 ASP QB 58 no 100.0 99.9 0.136 0.136 0.000 13 0 no 0.032 0 0
1 90 PHE QB 41 yes 100.0 100.0 1.990 1.990 0.000 16 1 no 0.000 0 0
1 91 ILE QG 52 no 100.0 100.0 1.961 1.961 0.000 14 2 no 0.012 0 0
1 92 GLN QE 31 no 50.0 10.7 0.273 2.562 2.289 19 8 yes 2.411 18 35
1 93 LEU QB 68 yes 100.0 99.8 1.466 1.470 0.003 12 4 no 0.078 0 0
1 93 LEU QD 6 no 100.0 96.3 2.428 2.521 0.093 40 21 no 0.538 0 3
1 94 LEU QB 46 yes 100.0 99.6 4.514 4.530 0.017 15 5 no 0.136 0 0
1 94 LEU QD 23 no 100.0 100.0 1.678 1.678 0.000 21 8 no 0.035 0 0
1 95 VAL QG 14 no 100.0 94.2 37.655 39.969 2.314 30 11 no 0.773 0 4
1 96 ARG QB 75 no 100.0 100.0 0.040 0.040 0.000 11 6 no 0.000 0 0
1 96 ARG QD 74 no 100.0 98.4 0.102 0.104 0.002 11 6 no 0.102 0 0
1 96 ARG QG 101 no 100.0 100.0 0.820 0.820 0.000 7 2 no 0.021 0 0
1 97 LYS QB 63 no 100.0 99.9 0.785 0.786 0.001 13 7 no 0.051 0 0
1 97 LYS QD 44 yes 75.0 79.3 0.215 0.272 0.056 16 9 no 0.441 0 0
1 97 LYS QE 64 no 55.0 96.1 0.849 0.883 0.034 13 9 no 0.417 0 0
1 97 LYS QG 39 no 100.0 99.8 2.650 2.656 0.006 17 8 no 0.137 0 0
1 98 LEU QB 80 no 100.0 99.1 0.604 0.610 0.005 10 4 no 0.137 0 0
1 98 LEU QD 20 no 100.0 99.4 22.531 22.663 0.132 23 12 no 0.322 0 0
1 99 ARG QB 69 no 15.0 69.7 0.008 0.011 0.003 12 6 no 0.248 0 0
1 99 ARG QD 49 no 60.0 79.3 0.692 0.872 0.180 15 8 yes 1.087 5 14
1 99 ARG QG 79 no 90.0 86.6 0.503 0.582 0.078 10 2 no 0.760 0 2
1 100 GLY QA 117 no 65.0 42.2 0.161 0.383 0.221 4 2 no 0.474 0 0
1 101 ASP QB 100 yes 90.0 43.9 0.179 0.408 0.229 7 2 yes 1.372 2 4
1 102 ASP QB 114 no 25.0 19.7 0.000 0.001 0.001 4 0 no 0.100 0 0
1 103 GLU QB 121 no 5.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 103 GLU QG 113 no 60.0 89.4 0.069 0.077 0.008 4 0 no 0.403 0 0
1 104 GLU QB 118 no 20.0 29.0 0.002 0.008 0.006 2 0 no 0.241 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 1:31:16 PM GMT (wattos1)