NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598647 |
2n0m   |
18636 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n0m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 24.8
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 36.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 100.438
_Stereo_assign_list.Total_e_high_states 257.071
_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 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 CYS QB 98 yes 100.0 94.6 0.271 0.286 0.015 10 0 no 0.310 0 0
1 10 VAL QG 6 no 90.0 85.9 4.176 4.858 0.683 42 7 yes 1.314 3 6
1 11 GLU QB 65 no 80.0 87.6 0.579 0.661 0.082 17 9 no 0.748 0 1
1 11 GLU QG 84 no 50.0 14.1 0.144 1.021 0.877 13 7 yes 2.131 3 4
1 12 SER QB 42 yes 90.0 2.4 0.152 6.313 6.161 21 4 yes 3.025 19 21
1 13 ASN QB 85 no 100.0 76.6 0.690 0.900 0.210 12 1 no 0.714 0 3
1 13 ASN QD 90 no 100.0 31.1 1.745 5.615 3.870 12 8 yes 1.216 5 8
1 15 ASN QB 55 no 70.0 53.3 1.072 2.012 0.940 19 12 yes 1.742 8 12
1 15 ASN QD 114 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 16 MET QG 108 no 90.0 88.1 0.912 1.035 0.123 7 0 yes 1.111 1 1
1 17 GLN QB 83 no 40.0 7.3 0.228 3.122 2.894 13 5 yes 2.163 7 10
1 17 GLN QE 113 no 70.0 93.2 0.104 0.111 0.008 6 5 no 0.314 0 0
1 17 GLN QG 73 no 100.0 51.5 6.734 13.063 6.330 15 6 yes 2.133 7 20
1 18 PHE QB 87 no 100.0 87.6 0.062 0.071 0.009 12 2 no 0.029 0 0
1 19 ASN QB 74 no 60.0 39.0 0.115 0.295 0.180 15 8 yes 0.748 0 6
1 19 ASN QD 54 no 50.0 66.4 0.415 0.625 0.210 19 11 yes 1.398 2 5
1 21 LYS QB 112 yes 80.0 37.9 0.125 0.328 0.204 6 2 yes 0.774 0 5
1 22 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 23 ILE QG 36 no 100.0 100.0 0.014 0.014 0.000 23 5 no 0.226 0 0
1 24 GLN QB 77 yes 100.0 67.5 0.330 0.488 0.159 14 7 no 0.422 0 0
1 24 GLN QE 109 no 60.0 100.0 0.070 0.070 0.000 7 6 no 0.000 0 0
1 24 GLN QG 62 yes 100.0 100.0 0.273 0.273 0.000 18 10 no 0.000 0 0
1 25 VAL QG 5 yes 100.0 90.6 20.001 22.080 2.080 44 20 yes 0.993 0 11
1 26 SER QB 34 no 100.0 100.0 0.051 0.051 0.000 23 4 no 0.430 0 0
1 30 LYS QD 119 no 60.0 18.6 0.077 0.415 0.338 3 0 yes 1.047 2 5
1 31 GLU QB 67 no 70.0 60.4 2.912 4.820 1.909 16 3 yes 1.364 5 16
1 32 PHE QB 13 no 100.0 99.2 1.481 1.494 0.012 30 13 yes 1.238 2 3
1 34 ILE QG 29 no 70.0 16.6 0.109 0.660 0.550 24 4 no 0.422 0 0
1 36 LEU QB 8 no 100.0 85.9 1.155 1.343 0.189 41 16 no 0.618 0 1
1 36 LEU QD 10 yes 100.0 94.4 6.012 6.372 0.360 34 11 yes 0.874 0 6
1 37 LYS QB 58 no 20.0 93.2 0.098 0.105 0.007 18 3 no 0.267 0 0
1 38 HIS QB 18 yes 100.0 92.8 1.642 1.770 0.128 27 4 no 0.521 0 1
1 40 GLY QA 56 no 100.0 99.7 1.209 1.212 0.004 18 2 no 0.168 0 0
1 42 GLN QE 103 no 90.0 71.1 0.015 0.021 0.006 9 4 no 0.290 0 0
1 42 GLN QG 53 no 10.0 4.1 0.000 0.004 0.004 19 9 no 0.189 0 0
1 43 PRO QB 82 yes 100.0 99.9 0.466 0.466 0.000 13 5 no 0.064 0 0
1 43 PRO QD 27 yes 100.0 98.9 1.327 1.341 0.014 25 14 no 0.290 0 0
1 43 PRO QG 43 yes 100.0 97.5 2.325 2.384 0.059 21 7 no 0.285 0 0
1 44 LYS QB 121 no 100.0 93.4 0.309 0.331 0.022 2 1 no 0.339 0 0
1 44 LYS QG 95 no 10.0 100.0 0.001 0.001 0.000 11 4 no 0.000 0 0
1 47 MET QB 64 no 100.0 100.0 0.002 0.002 0.000 17 4 no 0.082 0 0
1 47 MET QG 28 no 70.0 63.3 0.128 0.202 0.074 24 4 no 0.591 0 1
1 48 GLY QA 14 no 50.0 2.2 0.024 1.095 1.071 29 4 yes 1.327 4 8
1 49 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 50 ASN QB 49 no 80.0 11.9 0.026 0.217 0.191 20 7 no 0.551 0 1
1 50 ASN QD 19 yes 90.0 17.8 0.277 1.559 1.281 27 13 no 0.731 0 2
1 51 LEU QB 61 no 100.0 100.0 0.065 0.065 0.000 18 10 no 0.463 0 0
1 51 LEU QD 1 no 100.0 52.7 5.292 10.034 4.743 53 25 yes 0.968 0 5
1 52 VAL QG 32 no 60.0 51.1 1.490 2.916 1.425 24 8 yes 1.181 5 24
1 53 ILE QG 22 no 80.0 56.8 0.365 0.643 0.278 26 11 no 0.888 0 4
1 55 LYS QB 68 no 70.0 63.3 0.217 0.342 0.125 16 5 no 0.815 0 5
1 55 LYS QD 50 no 80.0 35.3 0.873 2.475 1.602 20 10 yes 1.636 4 10
1 57 GLU QG 104 no 70.0 32.9 0.101 0.308 0.206 8 0 no 0.940 0 5
1 58 ASP QB 111 no 50.0 83.5 0.017 0.020 0.003 6 2 no 0.379 0 0
1 59 MET QB 106 no 100.0 99.4 1.378 1.387 0.009 7 0 no 0.221 0 0
1 62 VAL QG 25 no 100.0 63.9 3.518 5.503 1.985 25 6 yes 2.058 2 20
1 63 PHE QB 78 no 100.0 99.5 0.224 0.225 0.001 13 0 no 0.105 0 0
1 64 LYS QG 117 no 50.0 43.5 0.005 0.011 0.006 4 0 no 0.136 0 0
1 65 ASP QB 110 no 100.0 99.4 0.086 0.087 0.001 6 0 no 0.482 0 0
1 66 GLY QA 41 yes 100.0 64.8 0.675 1.042 0.366 21 3 yes 1.284 2 4
1 67 VAL QG 38 no 60.0 9.1 0.328 3.599 3.271 22 8 yes 1.398 16 39
1 68 GLY QA 76 no 100.0 79.5 0.078 0.099 0.020 14 4 no 0.000 0 0
1 74 TYR QB 21 yes 80.0 67.3 0.510 0.758 0.247 26 11 no 0.731 0 2
1 75 VAL QG 17 yes 90.0 60.8 5.280 8.690 3.410 28 10 yes 2.252 12 20
1 76 LYS QB 94 yes 90.0 29.2 0.882 3.018 2.136 11 4 yes 2.611 6 9
1 77 PRO QB 89 no 50.0 99.1 0.007 0.007 0.000 12 8 no 0.026 0 0
1 77 PRO QD 39 yes 100.0 41.7 1.419 3.402 1.983 22 11 yes 1.930 6 19
1 77 PRO QG 97 no 50.0 9.5 0.012 0.130 0.117 11 8 no 0.715 0 3
1 81 ARG QB 102 no 90.0 50.7 0.869 1.714 0.845 9 2 yes 1.089 2 3
1 81 ARG QD 93 no 60.0 2.2 0.012 0.537 0.525 11 4 no 0.243 0 0
1 82 VAL QG 52 yes 100.0 97.0 5.982 6.164 0.182 19 5 no 0.931 0 1
1 83 VAL QG 16 yes 90.0 74.1 5.105 6.887 1.783 29 10 yes 1.699 4 10
1 85 HIS QB 31 yes 90.0 49.6 1.206 2.433 1.227 24 7 yes 1.944 4 8
1 88 LEU QB 45 no 80.0 39.2 0.392 0.999 0.607 20 6 yes 1.828 1 5
1 88 LEU QD 4 no 90.0 70.3 4.957 7.054 2.096 45 17 yes 2.035 5 17
1 90 GLY QA 24 yes 90.0 81.9 0.112 0.136 0.025 25 5 no 0.339 0 0
1 91 GLY QA 33 no 10.0 22.6 0.140 0.620 0.480 24 10 yes 1.149 1 5
1 92 GLY QA 96 no 100.0 12.3 0.016 0.132 0.116 11 7 no 0.711 0 3
1 93 GLU QB 71 no 90.0 85.1 0.708 0.832 0.124 15 4 no 0.565 0 2
1 93 GLU QG 72 no 60.0 90.7 0.120 0.132 0.012 15 5 no 0.711 0 3
1 94 GLU QB 79 yes 90.0 80.2 0.471 0.588 0.116 13 3 no 0.886 0 2
1 94 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 95 SER QB 23 no 70.0 63.4 0.309 0.487 0.179 25 3 yes 1.483 1 6
1 96 SER QB 66 no 50.0 3.8 0.000 0.005 0.005 16 1 no 0.224 0 0
1 97 LEU QB 59 no 70.0 3.3 0.008 0.245 0.237 18 5 no 0.545 0 1
1 97 LEU QD 12 no 100.0 99.8 12.694 12.725 0.031 33 11 no 0.417 0 0
1 99 LEU QB 60 no 70.0 30.0 0.143 0.477 0.334 18 8 yes 1.088 2 6
1 99 LEU QD 9 yes 100.0 65.4 8.617 13.171 4.553 41 24 yes 2.707 7 16
1 100 ASP QB 101 no 40.0 27.5 0.017 0.064 0.046 9 1 no 0.393 0 0
1 101 PRO QB 100 no 60.0 51.7 0.224 0.433 0.209 10 5 no 0.484 0 0
1 101 PRO QD 26 no 90.0 81.7 0.191 0.234 0.043 25 13 no 0.587 0 1
1 101 PRO QG 20 yes 100.0 56.9 0.942 1.655 0.714 27 16 no 0.400 0 0
1 104 LEU QB 48 yes 100.0 83.2 2.060 2.477 0.417 20 7 no 0.849 0 7
1 104 LEU QD 2 no 50.0 39.3 2.978 7.575 4.598 48 20 yes 1.844 14 26
1 106 ASP QB 118 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.083 0 0
1 107 GLY QA 30 no 90.0 38.6 1.116 2.895 1.779 24 6 yes 2.167 1 19
1 108 ASP QB 75 no 70.0 8.8 0.016 0.181 0.165 14 3 no 0.645 0 3
1 109 TYR QB 35 no 100.0 86.5 0.015 0.017 0.002 23 5 no 0.218 0 0
1 110 LYS QB 63 no 100.0 91.0 0.175 0.192 0.017 17 2 no 0.349 0 0
1 110 LYS QD 116 no 60.0 46.4 0.637 1.372 0.736 4 0 yes 1.716 6 12
1 110 LYS QG 91 no 60.0 52.0 0.303 0.582 0.279 11 2 no 0.955 0 5
1 111 PHE QB 15 yes 100.0 89.9 0.898 0.998 0.100 29 10 no 0.060 0 0
1 113 CYS QB 47 no 80.0 98.8 0.027 0.028 0.000 20 7 no 0.051 0 0
1 115 PHE QB 51 yes 100.0 100.0 0.834 0.834 0.000 19 3 no 0.000 0 0
1 116 PRO QB 92 no 60.0 61.1 0.196 0.320 0.125 11 4 no 0.000 0 0
1 116 PRO QD 37 no 90.0 30.6 0.024 0.078 0.054 23 7 yes 0.720 0 6
1 117 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 118 HIS QB 44 yes 100.0 32.7 0.582 1.782 1.200 20 6 yes 1.740 2 9
1 119 GLY QA 57 no 100.0 92.6 0.478 0.516 0.038 18 3 no 0.510 0 1
1 121 LEU QB 81 no 90.0 29.4 0.017 0.059 0.042 13 4 no 0.670 0 1
1 121 LEU QD 86 no 30.0 2.8 0.016 0.566 0.550 12 2 yes 1.009 1 8
1 122 MET QB 88 no 10.0 76.9 0.011 0.015 0.003 12 6 no 0.186 0 0
1 123 ASN QB 70 no 100.0 62.1 0.058 0.094 0.035 15 4 no 0.609 0 1
1 123 ASN QD 46 no 90.0 94.1 1.316 1.398 0.082 20 7 no 0.510 0 1
1 124 GLY QA 40 yes 90.0 71.8 0.179 0.250 0.070 21 2 no 0.840 0 1
1 126 VAL QG 3 no 70.0 37.7 5.156 13.673 8.516 45 13 yes 1.787 23 54
1 128 LEU QB 80 no 50.0 5.0 0.525 10.422 9.897 13 4 yes 4.383 17 20
1 128 LEU QD 7 yes 90.0 51.0 4.114 8.071 3.957 41 15 yes 1.849 9 40
1 129 VAL QG 11 no 100.0 99.4 10.945 11.012 0.067 34 13 no 0.057 0 0
1 130 ASP QB 115 no 30.0 61.1 0.045 0.074 0.029 4 0 no 0.378 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 8:48:47 AM GMT (wattos1)