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 |
|
|
579831 |
2mow   |
19954 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mow
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.650
_Stereo_assign_list.Total_e_high_states 354.370
_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 QE 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 PHE QB 75 no 100.0 99.2 2.792 2.815 0.023 6 0 no 0.486 0 0
1 9 ASN QB 133 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.307 0 0
1 9 ASN QD 65 no 100.0 99.5 3.076 3.091 0.015 7 0 no 0.262 0 0
1 10 PHE QB 32 no 100.0 99.7 2.118 2.124 0.006 12 2 no 0.110 0 0
1 11 VAL QG 4 no 100.0 99.6 26.079 26.177 0.098 26 10 no 0.223 0 0
1 14 LEU QB 21 no 100.0 100.0 3.321 3.321 0.000 15 7 no 0.000 0 0
1 14 LEU QD 1 no 100.0 99.8 20.781 20.826 0.046 47 17 no 0.245 0 0
1 15 GLU QG 10 no 100.0 98.7 2.012 2.038 0.026 20 5 no 0.187 0 0
1 16 SER QB 102 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.360 0 0
1 17 PHE QB 27 no 100.0 98.1 4.444 4.531 0.087 13 3 no 0.455 0 0
1 18 LYS QB 79 no 100.0 100.0 0.386 0.386 0.000 6 2 no 0.000 0 0
1 18 LYS QE 80 no 100.0 100.0 1.408 1.409 0.000 6 3 no 0.059 0 0
1 18 LYS QG 18 no 100.0 99.9 1.301 1.302 0.001 15 4 no 0.077 0 0
1 19 ASP QB 66 no 100.0 100.0 0.409 0.409 0.000 7 1 no 0.000 0 0
1 20 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 14 no 100.0 99.2 5.219 5.261 0.042 16 2 no 0.433 0 0
1 21 LYS QE 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 GLY QA 51 no 100.0 99.5 0.953 0.957 0.005 9 1 no 0.160 0 0
1 28 ARG QB 86 no 100.0 99.8 2.369 2.374 0.005 5 1 no 0.160 0 0
1 29 ILE QG 60 no 100.0 99.8 1.539 1.542 0.003 8 2 no 0.090 0 0
1 30 LYS QB 56 no 100.0 99.9 3.465 3.467 0.002 8 0 no 0.091 0 0
1 30 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 32 LEU QB 20 no 100.0 100.0 1.451 1.451 0.000 15 5 no 0.000 0 0
1 32 LEU QD 2 no 100.0 100.0 32.306 32.309 0.003 41 13 no 0.083 0 0
1 35 TYR QB 84 no 100.0 100.0 0.934 0.934 0.000 5 0 no 0.000 0 0
1 37 LEU QB 64 no 100.0 100.0 2.721 2.721 0.000 7 0 no 0.021 0 0
1 37 LEU QD 17 no 100.0 0.1 0.000 0.021 0.021 15 3 no 0.175 0 0
1 38 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 HIS QB 101 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.132 0 0
1 41 ASP QB 74 no 100.0 99.7 0.558 0.560 0.002 6 0 no 0.068 0 0
1 42 ILE QG 30 no 100.0 100.0 1.394 1.394 0.001 12 0 no 0.085 0 0
1 43 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 SER QB 38 no 100.0 99.0 5.959 6.020 0.061 11 3 no 0.548 0 1
1 45 LYS QB 43 no 100.0 73.0 0.152 0.209 0.057 10 3 no 0.289 0 0
1 45 LYS QE 22 no 100.0 92.1 0.718 0.779 0.061 15 9 no 0.277 0 0
1 45 LYS QG 19 no 100.0 100.0 3.255 3.256 0.001 15 5 no 0.045 0 0
1 46 ILE QG 41 no 100.0 100.0 0.722 0.722 0.000 10 0 no 0.000 0 0
1 47 ILE QG 15 no 100.0 99.9 4.828 4.832 0.004 15 1 no 0.110 0 0
1 49 LEU QB 13 no 100.0 98.6 2.038 2.068 0.030 17 7 no 0.224 0 0
1 49 LEU QD 8 no 100.0 99.5 9.709 9.758 0.048 23 11 no 0.223 0 0
1 52 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 TYR QB 28 no 100.0 99.4 1.790 1.801 0.011 13 4 no 0.232 0 0
1 55 ARG QB 128 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 55 ARG QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 56 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 56 LEU QD 58 no 100.0 100.0 10.018 10.021 0.003 8 2 no 0.130 0 0
1 57 CYS QB 42 no 100.0 99.8 1.869 1.872 0.003 10 3 no 0.116 0 0
1 58 PRO QB 67 no 100.0 100.0 4.618 4.618 0.000 7 2 no 0.025 0 0
1 58 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 58 PRO QG 50 no 100.0 100.0 3.232 3.233 0.000 9 1 no 0.073 0 0
1 59 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.025 0 0
1 60 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LEU QB 62 no 100.0 99.8 1.961 1.964 0.004 8 3 no 0.234 0 0
1 63 LEU QD 9 no 100.0 99.8 16.835 16.876 0.041 21 5 no 0.257 0 0
1 64 GLY QA 125 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.131 0 0
1 66 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 23 no 100.0 99.8 8.529 8.544 0.015 14 2 no 0.189 0 0
1 67 TYR QB 108 no 100.0 99.6 2.556 2.567 0.011 3 1 no 0.219 0 0
1 68 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 49 no 100.0 99.5 1.705 1.713 0.008 9 1 no 0.135 0 0
1 72 ILE QG 40 no 100.0 100.0 1.829 1.830 0.000 10 0 no 0.038 0 0
1 73 GLY QA 122 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.074 0 0
1 74 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 TYR QB 16 no 100.0 99.4 3.290 3.311 0.021 15 3 no 0.175 0 0
1 77 LEU QB 68 no 100.0 100.0 1.880 1.880 0.000 7 3 no 0.000 0 0
1 77 LEU QD 87 no 95.0 99.7 1.518 1.523 0.005 5 2 no 0.183 0 0
1 78 ASP QB 31 no 100.0 99.8 4.260 4.268 0.008 12 1 no 0.105 0 0
1 79 GLU QB 11 no 100.0 99.9 3.217 3.219 0.002 17 1 no 0.084 0 0
1 91 PRO QB 121 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.185 0 0
1 92 GLY QA 120 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.263 0 0
1 94 CYS QB 53 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.077 0 0
1 96 HIS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ILE QG 34 no 100.0 99.9 1.484 1.486 0.001 11 0 no 0.072 0 0
1 99 ASN QB 97 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.134 0 0
1 99 ASN QD 39 no 100.0 99.1 2.050 2.069 0.019 10 0 no 0.276 0 0
1 101 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.027 0 0
1 101 LEU QD 26 no 100.0 100.0 9.060 9.060 0.000 13 3 no 0.040 0 0
1 102 GLY QA 96 no 100.0 100.0 2.521 2.522 0.001 4 0 no 0.069 0 0
1 103 GLU QB 85 no 100.0 100.0 0.770 0.770 0.000 5 1 no 0.000 0 0
1 103 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 VAL QG 5 no 100.0 99.9 15.515 15.526 0.010 24 2 no 0.115 0 0
1 105 ILE QG 117 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.155 0 0
1 106 GLN QB 83 no 100.0 98.9 1.314 1.329 0.015 5 0 no 0.329 0 0
1 106 GLN QE 95 no 100.0 100.0 0.615 0.615 0.000 4 0 no 0.018 0 0
1 106 GLN QG 33 no 100.0 98.9 1.387 1.403 0.016 11 0 no 0.182 0 0
1 107 GLU QB 82 no 100.0 99.7 2.106 2.112 0.006 5 0 no 0.125 0 0
1 107 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 108 LEU QB 37 no 100.0 99.0 1.834 1.853 0.019 11 3 no 0.264 0 0
1 108 LEU QD 7 no 100.0 99.7 16.859 16.917 0.058 23 4 no 0.281 0 0
1 109 LEU QB 25 no 100.0 77.7 0.073 0.094 0.021 13 2 no 0.199 0 0
1 109 LEU QD 3 no 100.0 99.3 20.519 20.668 0.149 26 5 no 0.296 0 0
1 111 ASP QB 72 no 0.0 0.0 0.000 0.022 0.022 6 0 no 0.253 0 0
1 113 ILE QG 52 no 100.0 98.9 4.429 4.479 0.050 8 0 no 0.268 0 0
1 115 LYS QB 94 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.171 0 0
1 116 SER QB 105 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.109 0 0
1 117 ASN QB 71 no 100.0 100.0 1.167 1.167 0.000 6 0 no 0.012 0 0
1 117 ASN QD 47 no 100.0 99.8 0.941 0.942 0.002 9 0 no 0.122 0 0
1 120 HIS QB 12 no 100.0 99.8 2.433 2.438 0.005 17 4 no 0.145 0 0
1 121 LYS QB 29 no 100.0 99.8 2.278 2.283 0.005 13 5 no 0.145 0 0
1 121 LYS QD 61 no 100.0 99.6 2.569 2.578 0.009 8 3 no 0.106 0 0
1 121 LYS QG 48 no 100.0 99.9 1.544 1.545 0.001 9 1 no 0.061 0 0
1 122 GLU QB 76 no 85.0 96.5 1.426 1.477 0.051 6 1 no 0.487 0 0
1 122 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ARG QB 36 no 100.0 96.3 2.242 2.329 0.087 11 2 no 0.364 0 0
1 125 ARG QD 104 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.082 0 0
1 125 ARG QG 35 no 100.0 98.4 2.431 2.470 0.039 11 1 no 0.283 0 0
1 126 MET QB 81 no 100.0 97.4 0.323 0.331 0.008 5 0 no 0.239 0 0
1 127 LEU QB 63 no 100.0 100.0 0.373 0.373 0.000 8 4 no 0.000 0 0
1 127 LEU QD 6 no 100.0 99.9 13.600 13.608 0.008 24 7 no 0.126 0 0
1 128 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LEU QD 24 no 100.0 96.9 5.904 6.093 0.189 14 3 no 0.487 0 0
1 129 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QD 113 no 20.0 99.9 0.905 0.906 0.001 2 0 no 0.073 0 0
1 139 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 139 LYS QE 70 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.160 0 0
1 139 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 142 LEU QD 92 no 100.0 96.4 4.936 5.120 0.183 4 0 no 0.646 0 6
1 145 ILE QG 91 no 100.0 100.0 1.545 1.545 0.000 4 0 no 0.000 0 0
1 146 ARG QG 46 no 100.0 94.8 0.671 0.708 0.037 9 0 no 0.248 0 0
1 149 CYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 152 MET QB 89 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.145 0 0
1 152 MET QG 88 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.252 0 0
1 153 ASP QB 57 no 100.0 98.9 2.879 2.911 0.033 8 1 no 0.285 0 0
1 154 LEU QB 45 no 100.0 93.0 3.205 3.447 0.242 10 5 no 0.421 0 0
1 154 LEU QD 44 no 5.0 0.0 0.000 0.441 0.441 10 4 yes 0.784 0 11
1 155 GLU QG 69 no 100.0 0.0 0.000 0.062 0.062 6 0 no 0.389 0 0
2 12 LEU QD 135 no 100.0 100.0 2.288 2.288 0.000 2 1 no 0.048 0 0
stop_
save_
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