NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
607989 |
2ncl   |
26031 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ncl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 6.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.286
_Stereo_assign_list.Total_e_high_states 198.481
_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 GLN QB 72 no 100.0 98.3 2.632 2.678 0.047 7 1 no 0.493 0 0
1 3 GLN QE 63 yes 100.0 97.4 2.254 2.314 0.060 8 3 no 0.904 0 1
1 3 GLN QG 62 no 50.0 78.0 0.091 0.117 0.026 8 1 no 0.137 0 0
1 5 GLU QB 67 no 100.0 100.0 1.905 1.906 0.001 7 0 no 0.044 0 0
1 5 GLU QG 79 no 15.0 47.4 0.001 0.001 0.001 6 0 no 0.065 0 0
1 6 GLY QA 48 no 100.0 99.9 0.605 0.605 0.000 11 2 no 0.038 0 0
1 7 GLU QB 25 no 100.0 99.9 1.417 1.419 0.001 15 1 no 0.065 0 0
1 7 GLU QG 7 no 100.0 88.5 0.053 0.060 0.007 21 3 no 0.098 0 0
1 8 LEU QB 66 no 100.0 99.9 2.023 2.025 0.002 7 0 no 0.051 0 0
1 8 LEU QD 90 no 100.0 100.0 3.164 3.165 0.001 5 2 no 0.037 0 0
1 9 ARG QD 65 no 95.0 99.1 0.510 0.515 0.005 7 0 no 0.245 0 0
1 9 ARG QG 61 no 100.0 99.5 1.457 1.464 0.007 8 0 no 0.155 0 0
1 10 VAL QG 3 yes 100.0 99.7 23.033 23.111 0.078 32 4 no 0.528 0 1
1 12 GLN QB 75 no 100.0 96.4 0.235 0.244 0.009 7 2 no 0.171 0 0
1 12 GLN QE 82 no 45.0 99.6 0.097 0.098 0.000 6 1 yes 1.362 1 1
1 12 GLN QG 71 no 30.0 72.7 0.020 0.028 0.008 7 1 no 0.171 0 0
1 13 ILE QG 54 no 100.0 100.0 1.164 1.165 0.000 10 1 no 0.032 0 0
1 14 LEU QB 31 no 100.0 99.9 4.555 4.561 0.006 14 5 no 0.078 0 0
1 14 LEU QD 8 no 100.0 100.0 13.167 13.167 0.000 21 5 no 0.015 0 0
1 15 LYS QB 99 no 100.0 100.0 1.388 1.388 0.000 4 0 no 0.039 0 0
1 15 LYS QD 81 no 100.0 99.7 0.101 0.101 0.000 6 1 no 0.039 0 0
1 15 LYS QG 46 no 100.0 92.1 0.140 0.152 0.012 11 1 no 0.133 0 0
1 16 GLU QB 43 yes 100.0 100.0 0.171 0.171 0.000 12 2 no 0.000 0 0
1 16 GLU QG 53 no 100.0 99.1 0.176 0.178 0.002 10 1 no 0.094 0 0
1 17 LYS QB 30 no 100.0 99.7 2.914 2.924 0.010 14 1 no 0.126 0 0
1 17 LYS QD 107 no 95.0 95.6 0.007 0.007 0.000 3 1 no 0.126 0 0
1 17 LYS QE 89 no 30.0 99.3 0.004 0.004 0.000 5 2 no 0.022 0 0
1 17 LYS QG 19 no 100.0 99.9 3.601 3.604 0.003 16 3 no 0.062 0 0
1 18 PHE QB 39 no 100.0 100.0 1.323 1.323 0.000 12 0 no 0.000 0 0
1 19 PRO QD 38 no 100.0 32.7 0.016 0.048 0.032 12 0 no 0.159 0 0
1 19 PRO QG 103 no 100.0 98.8 0.137 0.138 0.002 3 0 no 0.055 0 0
1 20 ARG QB 74 no 100.0 98.5 0.315 0.320 0.005 7 2 no 0.193 0 0
1 20 ARG QD 88 no 40.0 82.9 0.028 0.034 0.006 5 2 no 0.193 0 0
1 20 ARG QG 98 no 85.0 98.4 0.109 0.111 0.002 4 0 no 0.086 0 0
1 24 ILE QG 64 no 100.0 100.0 0.787 0.787 0.000 7 0 no 0.017 0 0
1 25 LYS QB 78 no 100.0 97.6 0.054 0.055 0.001 6 0 no 0.061 0 0
1 26 VAL QG 17 no 100.0 100.0 16.823 16.827 0.004 17 3 no 0.077 0 0
1 28 ASP QB 10 no 100.0 98.9 1.352 1.367 0.016 19 1 no 0.110 0 0
1 29 ILE QG 15 no 100.0 100.0 0.013 0.013 0.000 17 1 no 0.121 0 0
1 30 SER QB 29 no 65.0 93.0 0.006 0.006 0.000 14 0 no 0.053 0 0
1 31 GLY QA 102 no 65.0 66.8 0.004 0.006 0.002 3 0 no 0.083 0 0
1 32 GLY QA 114 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.070 0 0
1 33 CYS QB 97 no 35.0 98.8 0.096 0.097 0.001 4 0 no 0.073 0 0
1 34 GLY QA 60 no 100.0 99.5 3.103 3.117 0.015 8 0 no 0.155 0 0
1 36 MET QG 50 no 100.0 99.7 2.271 2.279 0.008 11 4 no 0.108 0 0
1 37 TYR QB 13 no 100.0 100.0 0.024 0.024 0.000 18 7 no 0.197 0 0
1 38 GLU QB 33 no 100.0 99.8 0.492 0.492 0.001 13 0 no 0.052 0 0
1 38 GLU QG 24 no 25.0 47.5 0.010 0.021 0.011 15 0 no 0.125 0 0
1 39 ILE QG 55 no 25.0 38.7 0.001 0.001 0.001 10 4 no 0.051 0 0
1 40 LYS QB 113 no 90.0 100.0 0.075 0.075 0.000 1 0 no 0.000 0 0
1 40 LYS QE 108 no 5.0 100.0 0.078 0.078 0.000 3 2 no 0.000 0 0
1 40 LYS QG 26 no 30.0 99.6 0.163 0.164 0.001 15 6 no 0.054 0 0
1 41 ILE QG 52 no 100.0 100.0 0.012 0.012 0.000 10 1 no 0.099 0 0
1 42 GLU QB 32 no 100.0 100.0 0.049 0.049 0.000 13 0 no 0.236 0 0
1 42 GLU QG 18 no 100.0 100.0 3.742 3.743 0.001 17 5 no 0.079 0 0
1 43 SER QB 5 no 100.0 99.8 4.604 4.613 0.009 27 3 no 0.100 0 0
1 44 GLU QB 70 no 70.0 97.5 0.315 0.323 0.008 7 1 no 0.122 0 0
1 44 GLU QG 69 no 55.0 98.4 0.136 0.138 0.002 7 1 no 0.079 0 0
1 45 GLU QB 106 no 100.0 100.0 0.102 0.102 0.000 3 1 no 0.000 0 0
1 45 GLU QG 22 no 100.0 99.1 0.946 0.955 0.009 16 4 no 0.102 0 0
1 46 PHE QB 28 no 100.0 99.7 2.909 2.916 0.008 15 8 no 0.102 0 0
1 47 LYS QD 105 no 100.0 99.9 1.815 1.817 0.001 3 1 no 0.069 0 0
1 47 LYS QE 73 no 90.0 99.9 1.351 1.352 0.001 7 2 no 0.071 0 0
1 48 GLU QB 100 no 70.0 99.9 2.555 2.557 0.001 4 2 no 0.069 0 0
1 48 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 LYS QB 36 no 100.0 100.0 2.913 2.913 0.000 13 4 no 0.031 0 0
1 49 LYS QD 45 no 100.0 99.8 0.357 0.358 0.001 12 6 no 0.045 0 0
1 49 LYS QG 57 no 65.0 89.8 0.008 0.009 0.001 9 0 no 0.070 0 0
1 50 ARG QB 58 no 100.0 100.0 0.050 0.050 0.000 9 1 no 0.221 0 0
1 50 ARG QG 59 no 100.0 100.0 1.455 1.456 0.001 9 2 no 0.044 0 0
1 52 VAL QG 6 no 100.0 93.5 8.985 9.609 0.624 25 9 yes 1.463 7 8
1 53 GLN QB 37 no 100.0 98.4 0.164 0.167 0.003 13 7 no 0.144 0 0
1 53 GLN QE 80 yes 100.0 100.0 0.959 0.959 0.000 6 1 no 0.058 0 0
1 53 GLN QG 27 no 95.0 96.1 0.083 0.086 0.003 15 7 no 0.144 0 0
1 54 GLN QB 16 no 100.0 100.0 3.352 3.352 0.000 17 3 no 0.040 0 0
1 54 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 HIS QB 34 no 100.0 100.0 2.360 2.360 0.000 13 2 no 0.009 0 0
1 56 GLN QB 83 no 100.0 99.9 0.914 0.914 0.001 6 2 no 0.127 0 0
1 56 GLN QE 104 yes 100.0 100.0 1.020 1.020 0.000 3 1 no 0.071 0 0
1 56 GLN QG 87 no 100.0 100.0 4.259 4.261 0.001 5 1 no 0.051 0 0
1 57 MET QB 12 no 100.0 99.2 0.066 0.066 0.001 18 2 no 0.029 0 0
1 57 MET QG 41 no 100.0 99.6 0.948 0.951 0.004 12 1 no 0.104 0 0
1 58 VAL QG 1 yes 100.0 99.6 7.758 7.792 0.034 38 7 no 0.300 0 0
1 59 ASN QB 35 no 100.0 99.9 5.405 5.409 0.005 13 3 no 0.081 0 0
1 59 ASN QD 23 no 100.0 100.0 0.004 0.004 0.000 16 5 no 0.000 0 0
1 60 GLN QB 47 no 100.0 98.9 1.193 1.206 0.013 11 2 no 0.108 0 0
1 60 GLN QE 101 yes 90.0 99.9 0.216 0.217 0.000 4 3 no 0.053 0 0
1 62 LEU QD 11 no 100.0 99.9 12.954 12.968 0.014 18 1 no 0.128 0 0
1 63 LYS QB 42 no 100.0 98.9 2.786 2.818 0.032 12 2 no 0.053 0 0
1 63 LYS QG 40 no 95.0 85.5 0.071 0.083 0.012 12 1 no 0.126 0 0
1 64 GLU QB 85 no 100.0 100.0 0.022 0.022 0.000 5 0 no 0.187 0 0
1 64 GLU QG 86 no 90.0 99.9 0.230 0.231 0.000 5 1 no 0.048 0 0
1 65 GLU QB 96 no 35.0 97.9 0.097 0.099 0.002 4 0 no 0.095 0 0
1 66 ILE QG 95 no 90.0 94.3 0.028 0.030 0.002 4 0 no 0.079 0 0
1 67 LYS QB 94 no 80.0 77.6 0.055 0.070 0.016 4 0 no 0.145 0 0
1 67 LYS QG 77 no 65.0 97.3 0.034 0.035 0.001 6 0 no 0.065 0 0
1 68 GLU QB 93 no 20.0 32.3 0.011 0.034 0.023 4 0 no 0.188 0 0
1 68 GLU QG 111 no 25.0 98.1 0.038 0.039 0.001 1 0 no 0.089 0 0
1 69 MET QB 115 no 15.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 69 MET QG 76 no 65.0 99.8 0.409 0.410 0.001 7 4 no 0.053 0 0
1 70 HIS QB 110 no 25.0 98.4 0.008 0.008 0.000 2 0 no 0.047 0 0
1 71 GLY QA 21 no 100.0 99.1 0.563 0.569 0.005 16 4 no 0.099 0 0
1 72 LEU QB 49 no 100.0 100.0 0.810 0.810 0.000 11 4 no 0.043 0 0
1 72 LEU QD 4 no 100.0 99.9 6.958 6.968 0.010 32 10 no 0.088 0 0
1 73 ARG QD 56 no 30.0 96.1 0.107 0.111 0.004 9 0 no 0.083 0 0
1 73 ARG QG 51 no 35.0 3.1 0.000 0.000 0.000 10 0 no 0.061 0 0
1 74 ILE QG 14 no 100.0 99.9 1.995 1.996 0.001 17 1 no 0.050 0 0
1 75 PHE QB 20 no 100.0 100.0 0.034 0.034 0.000 16 4 no 0.222 0 0
1 77 SER QB 44 no 100.0 96.5 0.240 0.249 0.009 12 4 no 0.136 0 0
1 78 VAL QG 2 no 100.0 99.9 13.348 13.356 0.008 36 14 no 0.079 0 0
1 79 PRO QB 92 no 85.0 99.7 0.534 0.535 0.001 4 0 no 0.074 0 0
1 79 PRO QD 9 no 100.0 98.7 0.234 0.238 0.003 21 7 no 0.088 0 0
1 79 PRO QG 68 no 85.0 70.6 0.010 0.015 0.004 7 1 no 0.080 0 0
1 80 LYS QB 84 no 95.0 99.2 0.288 0.291 0.002 5 0 no 0.099 0 0
1 80 LYS QG 91 no 95.0 95.9 0.160 0.167 0.007 4 0 no 0.135 0 0
1 81 ARG QB 109 no 15.0 64.5 0.001 0.002 0.001 2 0 no 0.079 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 28, 2024 11:51:57 PM GMT (wattos1)