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 |
|
|
440175 |
2k85   |
15938 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k85
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 12.2
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 12.2
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 14.121
_Stereo_assign_list.Total_e_high_states 46.619
_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 SER QB 114 no 93.3 5.7 0.000 0.001 0.000 2 0 no 0.063 0 0
1 6 GLN QB 113 no 40.0 67.5 0.008 0.011 0.004 2 0 no 0.386 0 0
1 6 GLN QG 112 no 13.3 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QB 94 no 100.0 97.4 0.034 0.035 0.001 5 2 no 0.322 0 0
1 7 GLN QE 98 no 26.7 53.1 0.009 0.017 0.008 5 4 no 0.160 0 0
1 7 GLN QG 71 no 86.7 46.5 0.028 0.059 0.032 9 7 no 0.381 0 0
1 8 ILE QG 61 no 86.7 14.0 0.013 0.090 0.077 9 0 no 0.365 0 0
1 12 LYS QB 22 no 46.7 23.9 0.006 0.025 0.019 14 4 no 0.261 0 0
1 12 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 12 LYS QE 91 no 80.0 73.6 0.023 0.031 0.008 6 6 no 0.255 0 0
1 12 LYS QG 77 no 13.3 100.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 ASP QB 53 no 80.0 66.6 0.109 0.164 0.055 10 0 no 0.543 0 1
1 14 LYS QB 101 no 46.7 88.9 0.002 0.002 0.000 4 0 no 0.056 0 0
1 14 LYS QG 100 no 66.7 28.8 0.050 0.172 0.123 4 0 no 0.669 0 2
1 15 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 16 GLU QB 36 yes 86.7 58.7 0.363 0.618 0.255 12 3 no 0.524 0 2
1 16 GLU QG 37 no 53.3 65.0 0.219 0.336 0.118 12 6 yes 0.836 0 8
1 17 TRP QB 33 no 100.0 21.7 0.069 0.317 0.248 12 0 no 0.383 0 0
1 18 LEU QB 15 no 100.0 99.9 0.001 0.001 0.000 15 3 no 0.075 0 0
1 18 LEU QD 7 no 100.0 100.0 0.572 0.572 0.000 17 6 no 0.042 0 0
1 19 VAL QG 2 no 100.0 97.9 1.527 1.559 0.032 18 4 no 0.314 0 0
1 20 SER QB 60 yes 86.7 84.5 0.212 0.250 0.039 9 0 no 0.521 0 1
1 21 ARG QB 21 no 100.0 1.5 0.025 1.654 1.629 14 4 yes 1.532 11 11
1 21 ARG QD 70 no 100.0 100.0 0.005 0.005 0.000 9 6 no 0.179 0 0
1 21 ARG QG 16 yes 100.0 31.8 0.131 0.413 0.282 15 6 no 0.468 0 0
1 22 ILE QG 26 no 66.7 69.1 0.225 0.326 0.101 13 0 no 0.742 0 6
1 23 VAL QG 14 no 100.0 99.8 3.839 3.847 0.007 15 3 no 0.198 0 0
1 24 LYS QB 47 no 33.3 5.6 0.021 0.373 0.352 11 5 no 0.932 0 7
1 24 LYS QD 97 no 86.7 52.2 0.179 0.342 0.164 5 4 no 0.932 0 2
1 24 LYS QE 106 no 60.0 35.9 0.116 0.324 0.208 4 4 no 0.736 0 5
1 24 LYS QG 69 yes 93.3 72.1 0.170 0.236 0.066 9 5 no 0.463 0 0
1 25 ASN QB 67 no 86.7 32.5 0.010 0.029 0.020 9 4 no 0.425 0 0
1 25 ASN QD 105 no 20.0 100.0 0.001 0.001 0.000 4 4 no 0.000 0 0
1 26 HIS QB 5 no 20.0 2.4 0.011 0.448 0.437 18 7 no 0.682 0 2
1 27 ASN QB 58 no 93.3 80.6 0.037 0.046 0.009 10 4 no 0.195 0 0
1 27 ASN QD 76 no 100.0 70.0 0.449 0.641 0.192 8 4 yes 1.078 2 3
1 28 GLU QB 11 no 66.7 83.2 0.059 0.071 0.012 16 7 no 0.626 0 1
1 28 GLU QG 32 no 20.0 25.7 0.016 0.063 0.047 13 7 no 0.291 0 0
1 29 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 29 ASN QD 111 no 20.0 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 30 TRP QB 18 yes 100.0 97.6 0.121 0.124 0.003 14 0 no 0.082 0 0
1 31 LEU QB 62 no 93.3 87.5 0.096 0.109 0.014 9 2 no 0.347 0 0
1 31 LEU QD 43 no 93.3 61.2 0.093 0.152 0.059 11 2 no 0.694 0 1
1 32 SER QB 80 no 73.3 75.3 0.587 0.779 0.192 7 0 no 0.663 0 4
1 33 VAL QG 29 no 100.0 85.7 0.642 0.749 0.107 13 4 no 0.626 0 1
1 34 SER QB 79 no 46.7 1.2 0.000 0.005 0.005 7 0 no 0.197 0 0
1 35 ARG QB 83 no 73.3 22.5 0.127 0.564 0.437 7 3 yes 0.977 0 12
1 35 ARG QD 82 no 73.3 24.9 0.072 0.289 0.217 7 3 no 0.770 0 5
1 35 ARG QG 57 no 26.7 30.8 0.100 0.325 0.225 10 4 yes 1.486 1 2
1 36 LYS QB 30 no 26.7 31.4 0.037 0.119 0.081 13 5 no 0.274 0 0
1 36 LYS QD 110 no 100.0 99.8 0.146 0.146 0.000 3 3 no 0.051 0 0
1 36 LYS QE 109 no 80.0 68.0 0.045 0.066 0.021 3 3 no 0.532 0 1
1 36 LYS QG 25 no 100.0 34.2 0.112 0.326 0.214 14 7 no 0.532 0 1
1 37 MET QB 20 no 100.0 100.0 0.027 0.027 0.000 14 4 no 0.223 0 0
1 37 MET QG 45 no 60.0 32.0 0.036 0.112 0.076 11 4 no 0.728 0 1
1 38 GLN QB 87 no 46.7 36.9 0.034 0.091 0.057 6 2 no 0.343 0 0
1 38 GLN QE 104 no 40.0 100.0 0.013 0.013 0.000 4 4 no 0.000 0 0
1 38 GLN QG 24 no 80.0 85.7 0.005 0.006 0.001 14 6 no 0.087 0 0
1 40 SER QB 44 no 93.3 87.8 0.097 0.111 0.014 11 3 no 0.386 0 0
1 41 PRO QB 59 no 100.0 94.5 0.081 0.085 0.005 10 6 no 0.115 0 0
1 41 PRO QD 75 no 66.7 65.3 0.025 0.038 0.013 8 4 no 0.366 0 0
1 41 PRO QG 48 yes 100.0 90.1 0.127 0.141 0.014 11 6 no 0.166 0 0
1 42 GLU QB 65 no 100.0 56.0 0.002 0.003 0.001 9 3 no 0.175 0 0
1 42 GLU QG 64 no 60.0 73.5 0.009 0.012 0.003 9 3 no 0.155 0 0
1 43 TYR QB 40 no 100.0 99.2 0.072 0.072 0.001 11 0 no 0.081 0 0
1 44 GLN QB 56 no 46.7 88.9 0.005 0.006 0.001 10 4 no 0.088 0 0
1 44 GLN QE 96 no 93.3 70.4 0.016 0.022 0.007 5 3 no 0.364 0 0
1 44 GLN QG 17 no 86.7 56.7 0.077 0.136 0.059 15 7 no 0.285 0 0
1 45 ASP QB 73 no 6.7 15.8 0.001 0.004 0.003 8 0 no 0.114 0 0
1 46 TYR QB 52 no 100.0 100.0 0.009 0.009 0.000 10 0 no 0.000 0 0
1 47 VAL QG 8 no 100.0 100.0 0.634 0.634 0.000 16 0 no 0.042 0 0
1 48 TYR QB 51 no 100.0 100.0 0.032 0.032 0.000 10 0 no 0.213 0 0
1 49 LEU QB 35 yes 100.0 94.2 0.200 0.212 0.012 12 2 no 0.138 0 0
1 49 LEU QD 28 no 100.0 84.0 1.138 1.354 0.216 13 4 no 0.709 0 1
1 50 GLU QB 63 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.048 0 0
1 50 GLU QG 55 no 86.7 45.4 0.039 0.086 0.047 10 4 no 0.709 0 1
1 51 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QB 74 no 93.3 80.1 0.045 0.057 0.011 8 2 no 0.249 0 0
1 53 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 GLN QG 85 no 73.3 26.1 0.020 0.076 0.056 7 4 no 0.402 0 0
1 54 LYS QB 46 no 93.3 21.0 0.033 0.155 0.122 11 5 no 0.380 0 0
1 54 LYS QD 86 no 93.3 73.4 0.129 0.176 0.047 7 5 no 0.375 0 0
1 54 LYS QE 108 no 13.3 97.0 0.002 0.002 0.000 3 3 no 0.024 0 0
1 54 LYS QG 38 no 100.0 46.8 0.079 0.170 0.090 12 7 no 0.513 0 1
1 56 LYS QB 19 no 100.0 92.5 0.187 0.202 0.015 14 4 no 0.397 0 0
1 56 LYS QD 49 no 93.3 88.1 0.121 0.137 0.016 11 8 no 0.397 0 0
1 56 LYS QE 90 no 80.0 99.9 0.072 0.072 0.000 6 5 no 0.025 0 0
1 56 LYS QG 12 no 66.7 24.4 0.047 0.192 0.145 16 8 no 0.531 0 2
1 57 LYS QB 89 yes 100.0 88.2 1.271 1.440 0.169 6 3 no 0.828 0 4
1 57 LYS QD 95 no 53.3 25.7 0.162 0.631 0.469 5 3 yes 1.057 1 8
1 57 LYS QE 102 no 60.0 11.6 0.078 0.670 0.593 4 3 yes 1.282 2 5
1 57 LYS QG 68 no 66.7 15.3 0.046 0.304 0.258 9 5 yes 1.067 1 3
1 58 LEU QB 9 no 86.7 54.1 0.023 0.042 0.019 16 2 no 0.274 0 0
1 58 LEU QD 6 no 100.0 98.5 0.823 0.835 0.012 18 9 no 0.255 0 0
1 59 PHE QB 13 no 100.0 98.3 0.087 0.088 0.001 15 0 no 0.103 0 0
1 60 LEU QB 42 yes 100.0 91.6 0.670 0.732 0.062 11 1 no 0.262 0 0
1 60 LEU QD 34 no 100.0 93.2 2.169 2.327 0.158 12 2 no 0.223 0 0
1 61 GLN QB 81 no 60.0 21.7 0.018 0.085 0.067 7 2 no 0.353 0 0
1 61 GLN QE 103 no 100.0 93.4 0.416 0.445 0.030 4 4 no 0.480 0 0
1 61 GLN QG 31 no 73.3 4.1 0.012 0.287 0.275 13 6 no 0.847 0 4
1 62 HIS QB 27 yes 100.0 94.2 0.220 0.234 0.014 13 3 no 0.314 0 0
1 63 ILE QG 78 yes 100.0 90.9 3.778 4.154 0.376 7 0 yes 0.950 0 9
1 64 HIS QB 50 yes 100.0 66.3 0.231 0.348 0.117 10 0 no 0.401 0 0
1 65 ARG QB 10 no 73.3 23.8 0.100 0.420 0.320 16 6 no 0.539 0 2
1 65 ARG QD 39 no 40.0 21.0 0.111 0.529 0.418 12 8 yes 1.345 2 5
1 65 ARG QG 23 yes 100.0 53.8 0.208 0.386 0.178 14 6 no 0.483 0 0
1 66 LEU QB 4 yes 86.7 87.2 0.154 0.176 0.023 18 7 no 0.265 0 0
1 66 LEU QD 3 no 86.7 91.3 6.007 6.583 0.576 18 5 yes 1.258 4 6
1 67 LYS QB 54 no 46.7 41.9 0.626 1.492 0.867 10 3 yes 1.603 7 10
1 67 LYS QD 88 no 46.7 6.4 0.065 1.028 0.963 6 3 yes 1.207 8 15
1 67 LYS QE 84 no 53.3 56.2 0.698 1.241 0.544 7 4 yes 1.271 2 8
1 67 LYS QG 1 no 60.0 37.7 0.145 0.383 0.239 19 7 no 0.945 0 8
1 68 HIS QB 72 no 73.3 6.4 0.010 0.162 0.152 8 0 no 0.338 0 0
1 69 GLU QB 93 no 100.0 90.0 0.153 0.170 0.017 5 1 no 0.202 0 0
1 69 GLU QG 107 no 80.0 63.5 0.094 0.148 0.054 3 1 no 0.540 0 2
stop_
save_
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