NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
520968 |
2l4f   |
17239 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 6.3
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 7.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.006
_Stereo_assign_list.Total_e_high_states 107.066
_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 3 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QB 76 no 80.0 94.2 0.407 0.432 0.025 3 0 no 0.221 0 0
1 4 LYS QG 78 no 85.0 98.1 0.446 0.454 0.009 2 0 no 0.185 0 0
1 5 ARG QB 40 no 60.0 65.3 0.179 0.274 0.095 9 2 no 0.410 0 0
1 5 ARG QG 59 no 90.0 96.6 0.850 0.880 0.030 7 2 no 0.353 0 0
1 6 LYS QB 73 no 100.0 100.0 0.200 0.200 0.000 4 0 no 0.022 0 0
1 6 LYS QG 72 no 100.0 98.6 1.416 1.436 0.020 4 0 no 0.259 0 0
1 7 ASP QB 55 no 100.0 96.7 0.373 0.385 0.013 7 0 no 0.214 0 0
1 9 SER QB 6 no 100.0 94.0 2.776 2.952 0.176 19 7 no 0.367 0 0
1 10 PRO QB 74 no 100.0 100.0 0.031 0.031 0.000 4 2 no 0.188 0 0
1 10 PRO QD 61 no 100.0 86.2 3.685 4.273 0.588 7 3 no 0.287 0 0
1 10 PRO QG 64 no 40.0 27.1 0.024 0.090 0.066 6 2 no 0.367 0 0
1 11 GLU QB 22 no 100.0 88.2 0.068 0.077 0.009 13 2 no 0.264 0 0
1 11 GLU QG 10 no 100.0 96.6 1.465 1.517 0.051 16 4 no 0.191 0 0
1 12 GLN QB 5 no 60.0 51.7 0.049 0.094 0.045 19 7 no 0.280 0 0
1 12 GLN QE 4 no 65.0 73.8 1.721 2.331 0.610 20 9 yes 1.289 7 7
1 13 GLU QG 21 no 100.0 99.0 0.411 0.415 0.004 13 0 no 0.071 0 0
1 15 ILE QG 30 no 100.0 81.4 0.336 0.413 0.077 11 1 no 0.274 0 0
1 16 GLU QB 50 no 100.0 97.8 1.074 1.098 0.024 8 2 no 0.137 0 0
1 16 GLU QG 17 no 55.0 42.4 0.043 0.101 0.058 15 5 no 0.174 0 0
1 17 SER QB 14 no 100.0 96.8 3.695 3.818 0.123 15 2 no 0.063 0 0
1 18 PHE QB 9 no 85.0 69.5 0.172 0.248 0.076 17 4 no 0.278 0 0
1 20 SER QB 39 no 10.0 29.8 0.036 0.122 0.085 9 1 no 0.300 0 0
1 21 LEU QB 12 no 100.0 99.8 0.401 0.401 0.001 16 6 no 0.068 0 0
1 21 LEU QD 7 yes 95.0 62.2 4.374 7.038 2.663 19 8 yes 1.325 4 35
1 23 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 23 LYS QE 65 no 0.0 0.0 0.000 0.005 0.005 6 4 no 0.114 0 0
1 23 LYS QG 60 no 100.0 100.0 0.047 0.047 0.000 7 3 no 0.236 0 0
1 24 CYS QB 52 no 80.0 100.0 0.007 0.007 0.000 8 3 no 0.000 0 0
1 25 ASP QB 20 no 85.0 79.9 1.484 1.857 0.373 14 7 no 0.096 0 0
1 26 PRO QB 69 no 20.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 26 PRO QD 32 no 85.0 99.3 0.090 0.091 0.001 11 4 no 0.066 0 0
1 26 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 27 LYS QB 49 no 100.0 32.3 0.030 0.094 0.064 8 2 no 0.129 0 0
1 27 LYS QG 45 no 30.0 85.5 0.103 0.120 0.017 8 0 no 0.223 0 0
1 28 VAL QG 3 no 95.0 96.0 26.384 27.473 1.089 38 10 yes 2.076 5 17
1 29 SER QB 16 no 85.0 96.6 1.461 1.512 0.051 15 4 no 0.336 0 0
1 30 ARG QB 51 no 40.0 90.4 0.333 0.368 0.035 8 3 no 0.336 0 0
1 30 ARG QD 31 no 50.0 99.3 0.039 0.039 0.000 11 4 no 0.056 0 0
1 30 ARG QG 57 no 100.0 100.0 0.013 0.013 0.000 7 1 no 0.137 0 0
1 31 LYS QD 46 no 85.0 77.2 0.101 0.130 0.030 8 1 no 0.043 0 0
1 31 LYS QE 28 no 100.0 99.3 1.140 1.148 0.007 12 5 no 0.174 0 0
1 31 LYS QG 36 no 100.0 96.3 0.183 0.190 0.007 10 4 no 0.174 0 0
1 32 TYR QB 44 no 100.0 100.0 0.814 0.814 0.000 8 0 no 0.000 0 0
1 33 LEU QB 19 no 40.0 57.8 0.005 0.009 0.004 14 2 no 0.102 0 0
1 33 LEU QD 1 no 60.0 51.7 5.684 11.001 5.317 49 9 yes 1.438 40 112
1 34 GLN QB 24 no 100.0 83.0 0.011 0.013 0.002 12 3 no 0.094 0 0
1 34 GLN QE 13 yes 85.0 79.0 0.351 0.444 0.093 16 8 no 0.307 0 0
1 34 GLN QG 18 yes 100.0 97.9 0.139 0.142 0.003 14 2 no 0.139 0 0
1 35 ARG QB 26 no 95.0 99.8 2.074 2.077 0.003 12 4 no 0.146 0 0
1 35 ARG QD 48 no 25.0 59.2 0.009 0.015 0.006 8 2 no 0.336 0 0
1 35 ARG QG 58 no 100.0 95.7 0.283 0.296 0.013 7 2 no 0.131 0 0
1 36 ASN QB 43 no 25.0 95.4 0.020 0.021 0.001 8 0 no 0.081 0 0
1 36 ASN QD 8 yes 95.0 98.9 0.352 0.356 0.004 18 7 no 0.095 0 0
1 37 HIS QB 71 no 20.0 44.7 0.024 0.053 0.029 4 0 no 0.224 0 0
1 38 TRP QB 56 no 100.0 74.2 0.012 0.016 0.004 7 1 no 0.114 0 0
1 39 ASN QB 15 no 100.0 82.9 0.101 0.122 0.021 15 3 no 0.137 0 0
1 39 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ILE QG 11 no 55.0 94.0 0.327 0.348 0.021 16 5 no 0.026 0 0
1 41 ASN QD 27 yes 100.0 98.9 1.025 1.037 0.011 12 5 no 0.117 0 0
1 42 TYR QB 41 no 100.0 99.1 0.039 0.039 0.000 9 3 no 0.159 0 0
1 44 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 44 LEU QD 2 no 100.0 94.2 19.659 20.865 1.206 42 14 yes 1.038 6 38
1 45 ASN QB 38 no 100.0 99.9 0.810 0.811 0.001 9 1 no 0.050 0 0
1 45 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 46 ASP QB 25 no 100.0 100.0 0.000 0.000 0.000 12 4 no 0.067 0 0
1 47 TYR QB 34 no 100.0 100.0 0.021 0.021 0.000 10 0 no 0.180 0 0
1 48 TYR QB 68 no 100.0 100.0 0.466 0.466 0.000 5 0 no 0.000 0 0
1 49 ASP QB 29 no 100.0 99.6 2.366 2.375 0.009 11 0 no 0.180 0 0
1 50 LYS QB 35 no 100.0 99.3 1.205 1.214 0.008 10 1 no 0.149 0 0
1 50 LYS QG 77 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.129 0 0
1 51 GLU QB 67 no 90.0 81.4 0.197 0.242 0.045 5 0 no 0.410 0 0
1 51 GLU QG 23 no 85.0 93.1 0.250 0.269 0.019 12 1 no 0.207 0 0
1 52 ILE QG 54 no 80.0 99.1 0.429 0.434 0.004 7 0 no 0.194 0 0
1 55 PHE QB 33 no 100.0 85.4 0.297 0.348 0.051 10 0 no 0.309 0 0
1 57 ASP QB 53 no 25.0 72.7 0.109 0.150 0.041 7 0 no 0.331 0 0
1 58 GLU QB 63 no 100.0 52.2 0.125 0.239 0.114 6 2 no 0.442 0 0
1 58 GLU QG 47 no 20.0 78.2 0.193 0.247 0.054 8 2 no 0.391 0 0
1 59 VAL QG 66 no 65.0 1.2 0.005 0.400 0.395 5 0 yes 1.096 5 8
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 7:26:06 PM GMT (wattos1)