NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430112 |
2jnf   |
6081 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jnf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 202
_Stereo_assign_list.Swap_count 54
_Stereo_assign_list.Swap_percentage 26.7
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 16.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 88.865
_Stereo_assign_list.Total_e_high_states 498.315
_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 2 GLY QA 153 no 60.0 72.2 0.035 0.049 0.014 7 1 no 0.566 0 1
1 3 ASP QB 60 yes 90.0 88.3 0.455 0.516 0.060 21 10 no 0.583 0 1
1 4 VAL QG 169 no 40.0 34.5 0.023 0.066 0.043 3 0 no 0.390 0 0
1 6 LYS QB 94 no 80.0 66.0 0.047 0.071 0.024 15 7 no 0.383 0 0
1 6 LYS QD 172 no 20.0 50.9 0.147 0.289 0.142 3 2 yes 1.140 2 3
1 6 LYS QG 77 no 80.0 77.5 0.968 1.250 0.282 18 9 yes 1.311 2 2
1 7 LEU QB 23 yes 100.0 99.6 6.596 6.622 0.026 28 15 no 0.232 0 0
1 7 LEU QD 119 no 40.0 0.2 0.002 1.100 1.098 13 6 yes 1.376 4 10
1 8 SER QB 157 no 30.0 66.9 0.100 0.150 0.050 6 0 no 0.672 0 1
1 10 ASN QB 166 no 40.0 43.0 0.000 0.000 0.000 4 2 no 0.029 0 0
1 10 ASN QD 167 no 10.0 84.1 0.002 0.003 0.000 4 3 no 0.065 0 0
1 11 GLN QB 186 no 100.0 99.0 0.758 0.766 0.008 2 1 no 0.145 0 0
1 11 GLN QE 129 no 70.0 79.1 0.471 0.596 0.124 11 6 no 0.728 0 2
1 11 GLN QG 196 no 60.0 88.4 0.004 0.004 0.001 1 0 no 0.062 0 0
1 12 VAL QG 6 no 100.0 99.1 50.208 50.642 0.434 38 11 no 0.243 0 0
1 13 LYS QB 92 no 80.0 94.0 1.256 1.335 0.079 15 4 no 0.655 0 1
1 13 LYS QD 171 no 60.0 90.2 0.168 0.186 0.018 3 2 no 0.927 0 2
1 13 LYS QG 85 no 60.0 3.5 0.004 0.126 0.121 16 4 no 0.411 0 0
1 14 LEU QB 128 no 100.0 100.0 1.876 1.876 0.001 11 3 no 0.054 0 0
1 15 LEU QB 27 yes 100.0 95.7 0.346 0.362 0.015 27 8 no 0.136 0 0
1 15 LEU QD 10 no 90.0 92.4 11.152 12.070 0.917 36 16 yes 1.623 5 6
1 16 GLU QB 140 no 100.0 97.8 0.674 0.689 0.015 9 1 no 0.228 0 0
1 16 GLU QG 202 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 19 PHE QB 97 no 30.0 51.2 0.012 0.022 0.011 14 1 no 0.315 0 0
1 20 ARG QB 195 no 90.0 89.4 0.280 0.314 0.033 1 0 no 0.578 0 1
1 20 ARG QG 145 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.346 0 0
1 21 ASP QB 96 no 100.0 88.7 0.097 0.109 0.012 14 1 no 0.376 0 0
1 22 PHE QB 68 yes 100.0 31.8 1.728 5.429 3.700 20 8 yes 1.353 8 8
1 23 GLU QB 78 yes 100.0 65.2 2.736 4.197 1.461 18 10 yes 1.308 5 8
1 23 GLU QG 101 no 100.0 99.7 2.469 2.476 0.008 14 5 no 0.176 0 0
1 25 PRO QB 61 no 90.0 77.7 0.260 0.335 0.075 21 12 no 0.678 0 1
1 25 PRO QD 42 no 100.0 83.8 0.036 0.043 0.007 24 13 no 0.104 0 0
1 25 PRO QG 30 no 100.0 99.2 0.973 0.981 0.008 27 16 no 0.145 0 0
1 26 GLU QB 141 no 40.0 20.3 0.012 0.060 0.048 9 5 no 0.347 0 0
1 26 GLU QG 149 no 60.0 34.0 0.008 0.024 0.016 8 4 no 0.210 0 0
1 27 GLY QA 165 no 90.0 96.7 0.043 0.045 0.001 4 0 no 0.112 0 0
1 28 SER QB 37 no 100.0 88.4 0.600 0.679 0.079 25 13 no 0.678 0 1
1 29 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 30 ARG QB 24 no 70.0 72.4 0.258 0.357 0.098 28 20 no 0.621 0 1
1 30 ARG QD 73 no 60.0 34.1 0.089 0.261 0.172 19 9 no 0.621 0 4
1 30 ARG QG 32 no 70.0 82.4 0.494 0.600 0.106 26 12 no 0.362 0 0
1 31 VAL QG 2 yes 80.0 68.2 28.074 41.134 13.060 50 18 yes 2.579 46 68
1 32 SER QB 8 no 100.0 45.3 1.555 3.435 1.879 37 16 yes 1.573 1 5
1 34 ASP QB 188 no 100.0 100.0 0.002 0.002 0.000 2 2 no 0.000 0 0
1 35 GLN QB 21 no 100.0 73.5 3.630 4.941 1.311 29 17 yes 1.509 2 2
1 35 GLN QE 118 no 90.0 99.4 0.363 0.365 0.002 13 6 no 0.089 0 0
1 35 GLN QG 12 no 100.0 35.5 0.821 2.316 1.495 34 23 no 0.191 0 0
1 36 ILE QG 48 yes 100.0 69.7 0.472 0.676 0.205 22 2 no 0.403 0 0
1 37 GLY QA 29 yes 80.0 25.4 0.247 0.971 0.725 27 11 no 0.089 0 0
1 38 ILE QG 45 no 80.0 71.8 1.412 1.967 0.555 23 6 yes 1.262 2 2
1 39 ILE QG 16 yes 100.0 76.6 0.461 0.601 0.141 30 5 no 0.032 0 0
1 40 LEU QB 35 no 100.0 92.0 0.027 0.030 0.002 25 10 no 0.000 0 0
1 40 LEU QD 5 no 80.0 72.8 15.320 21.054 5.734 39 17 yes 2.465 13 22
1 41 GLU QB 159 yes 100.0 99.4 0.647 0.651 0.004 6 5 no 0.143 0 0
1 42 VAL QG 9 no 80.0 81.0 7.663 9.456 1.793 36 3 yes 1.494 4 12
1 43 LEU QB 67 no 100.0 95.6 0.913 0.955 0.042 20 8 no 0.155 0 0
1 43 LEU QD 71 yes 100.0 98.6 6.393 6.485 0.093 19 7 no 0.482 0 0
1 44 GLY QA 139 no 100.0 99.9 0.077 0.077 0.000 9 1 no 0.246 0 0
1 45 ILE QG 46 yes 100.0 89.9 1.087 1.210 0.123 23 7 no 0.135 0 0
1 46 GLN QB 107 yes 100.0 100.0 0.170 0.170 0.000 14 8 no 0.000 0 0
1 46 GLN QE 53 no 100.0 97.9 0.634 0.648 0.013 22 6 no 0.082 0 0
1 46 GLN QG 74 no 100.0 43.5 4.578 10.514 5.936 19 11 no 0.217 0 0
1 47 GLN QB 181 no 40.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 47 GLN QE 187 yes 100.0 99.6 5.069 5.089 0.020 2 2 no 0.217 0 0
1 49 LYS QB 122 yes 100.0 100.0 0.639 0.639 0.000 12 4 no 0.013 0 0
1 49 LYS QG 93 yes 100.0 99.1 0.131 0.132 0.001 15 5 no 0.097 0 0
1 50 SER QB 144 no 80.0 68.5 0.763 1.113 0.351 8 0 yes 1.367 2 2
1 52 ILE QG 39 no 100.0 57.8 2.536 4.390 1.855 24 7 no 0.101 0 0
1 53 ARG QB 194 no 90.0 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 53 ARG QG 185 yes 90.0 64.7 0.148 0.228 0.081 2 1 no 0.787 0 1
1 54 GLN QB 115 no 100.0 98.3 0.881 0.896 0.015 13 4 no 0.187 0 0
1 54 GLN QG 100 yes 80.0 51.3 0.161 0.314 0.153 14 5 no 0.677 0 2
1 55 LEU QB 20 no 100.0 99.0 1.109 1.120 0.011 29 7 no 0.107 0 0
1 55 LEU QD 22 no 90.0 88.6 25.541 28.822 3.281 28 10 yes 2.080 10 14
1 56 ILE QG 98 no 90.0 85.0 0.058 0.068 0.010 14 3 no 0.275 0 0
1 57 ASP QB 151 no 90.0 81.5 0.124 0.152 0.028 7 0 no 0.287 0 0
1 58 GLU QB 168 no 100.0 100.0 0.229 0.229 0.000 3 0 no 0.000 0 0
1 58 GLU QG 88 no 90.0 95.6 1.615 1.690 0.075 15 0 no 0.811 0 1
1 59 PHE QB 33 no 100.0 100.0 0.078 0.078 0.000 25 2 no 0.388 0 0
1 60 ASP QB 79 no 100.0 99.3 0.057 0.058 0.000 17 2 no 0.338 0 0
1 61 PRO QB 123 yes 100.0 100.0 0.199 0.199 0.000 12 6 no 0.000 0 0
1 61 PRO QD 58 no 100.0 72.4 0.521 0.720 0.199 21 6 no 0.078 0 0
1 61 PRO QG 184 no 100.0 98.6 1.108 1.123 0.016 2 1 no 0.163 0 0
1 62 PHE QB 114 no 100.0 0.2 0.004 1.794 1.790 13 4 no 0.149 0 0
1 63 GLY QA 180 yes 100.0 100.0 0.173 0.173 0.000 2 0 no 0.000 0 0
1 64 ASN QB 91 no 60.0 38.9 0.017 0.043 0.026 15 4 no 0.125 0 0
1 64 ASN QD 150 yes 100.0 99.4 1.832 1.842 0.010 8 6 no 0.149 0 0
1 65 GLY QA 138 no 100.0 100.0 0.443 0.443 0.000 9 0 no 0.000 0 0
1 66 ASP QB 18 no 70.0 80.6 2.464 3.059 0.594 30 12 no 0.802 0 2
1 67 ILE QG 75 no 100.0 14.4 0.225 1.564 1.338 18 5 no 0.246 0 0
1 68 ASP QB 126 no 70.0 99.4 0.394 0.397 0.002 11 1 yes 1.065 1 5
1 69 PHE QB 70 yes 100.0 98.8 3.159 3.197 0.039 19 5 no 0.259 0 0
1 70 ASP QB 147 no 90.0 97.4 0.014 0.014 0.000 8 2 no 0.168 0 0
1 71 SER QB 64 no 100.0 100.0 0.221 0.221 0.000 20 3 no 0.022 0 0
1 72 PHE QB 84 yes 100.0 48.9 1.089 2.229 1.139 16 3 yes 0.670 0 7
1 73 LYS QB 83 no 100.0 98.5 1.643 1.667 0.024 17 7 no 0.259 0 0
1 73 LYS QG 132 no 100.0 99.4 1.540 1.550 0.009 11 8 no 0.166 0 0
1 74 ILE QG 127 no 100.0 100.0 0.052 0.052 0.000 11 2 no 0.000 0 0
1 75 ILE QG 26 no 100.0 60.0 0.230 0.383 0.153 27 7 no 0.097 0 0
1 76 GLY QA 40 yes 100.0 86.6 0.300 0.346 0.047 24 8 no 0.484 0 0
1 78 ARG QB 69 no 100.0 99.7 2.765 2.775 0.009 20 10 no 0.094 0 0
1 78 ARG QD 28 yes 100.0 64.7 1.536 2.374 0.838 27 11 no 0.150 0 0
1 78 ARG QG 36 yes 100.0 99.4 0.349 0.351 0.002 25 13 no 0.067 0 0
1 79 PHE QB 43 yes 100.0 22.2 0.508 2.292 1.784 23 5 no 0.096 0 0
1 80 LEU QB 47 no 100.0 93.9 1.501 1.599 0.098 23 10 no 0.277 0 0
1 80 LEU QD 14 no 50.0 12.2 1.090 8.909 7.819 32 17 yes 2.571 23 31
1 81 GLY QA 87 yes 80.0 18.1 0.202 1.116 0.913 16 8 yes 1.830 3 8
1 82 GLU QB 201 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 82 GLU QG 193 no 100.0 100.0 0.099 0.099 0.000 1 0 no 0.802 0 1
1 83 GLU QB 99 no 60.0 84.1 0.738 0.878 0.140 14 5 no 0.719 0 3
1 84 VAL QG 148 no 60.0 30.8 0.723 2.348 1.625 8 3 yes 2.040 6 6
1 85 ASN QB 19 yes 90.0 91.0 1.647 1.811 0.164 30 13 no 0.895 0 2
1 85 ASN QD 108 no 50.0 68.7 0.686 0.998 0.312 14 11 yes 1.456 3 6
1 86 PRO QB 106 yes 80.0 45.5 0.346 0.759 0.414 14 8 yes 1.304 1 4
1 86 PRO QD 56 yes 90.0 32.1 0.425 1.325 0.900 22 14 yes 1.006 1 3
1 86 PRO QG 105 no 100.0 92.2 0.870 0.944 0.074 14 8 no 0.813 0 1
1 87 GLU QB 179 no 70.0 51.7 0.340 0.658 0.318 2 0 no 0.981 0 3
1 88 GLN QE 174 no 30.0 36.0 0.008 0.022 0.014 3 3 no 0.206 0 0
1 89 MET QG 200 no 20.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 90 GLN QB 178 yes 100.0 100.0 1.259 1.259 0.000 2 0 no 0.021 0 0
1 90 GLN QE 163 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.003 0 0
1 90 GLN QG 113 yes 90.0 87.5 0.607 0.693 0.086 13 3 no 0.879 0 1
1 91 GLN QB 154 no 80.0 45.5 0.073 0.161 0.088 7 2 no 0.619 0 2
1 91 GLN QE 173 no 60.0 87.2 0.098 0.113 0.014 3 3 no 0.206 0 0
1 92 GLU QB 177 yes 90.0 89.2 0.491 0.551 0.060 2 0 no 0.773 0 1
1 92 GLU QG 199 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 93 LEU QB 44 yes 100.0 99.4 5.732 5.765 0.033 23 6 no 0.316 0 0
1 93 LEU QD 72 no 80.0 61.7 6.152 9.968 3.817 19 8 yes 1.974 14 18
1 94 ARG QB 155 no 50.0 28.6 0.063 0.219 0.156 7 4 no 0.144 0 0
1 94 ARG QD 103 no 20.0 21.8 0.059 0.270 0.211 14 7 yes 0.630 0 5
1 94 ARG QG 66 yes 80.0 71.9 1.191 1.657 0.466 20 8 yes 1.372 2 2
1 95 GLU QB 192 yes 100.0 100.0 0.268 0.268 0.000 1 0 no 0.000 0 0
1 95 GLU QG 146 no 80.0 56.4 0.028 0.049 0.021 8 1 no 0.389 0 0
1 97 PHE QB 121 yes 90.0 88.1 0.898 1.019 0.121 12 2 yes 1.096 1 1
1 98 ARG QB 176 no 100.0 100.0 0.711 0.711 0.000 2 0 no 0.000 0 0
1 98 ARG QG 95 yes 100.0 99.2 0.478 0.482 0.004 14 0 no 0.139 0 0
1 99 LEU QB 52 yes 100.0 94.4 2.227 2.358 0.131 22 6 no 0.613 0 3
1 99 LEU QD 57 no 70.0 64.1 2.709 4.227 1.518 21 5 yes 1.433 5 13
1 100 TYR QB 15 no 100.0 98.3 0.793 0.806 0.013 31 8 no 0.190 0 0
1 101 ASP QB 110 no 100.0 97.3 0.596 0.612 0.016 13 0 no 0.402 0 0
1 102 LYS QB 161 yes 100.0 100.0 1.565 1.566 0.000 5 0 no 0.029 0 0
1 103 GLU QB 86 no 100.0 96.2 0.840 0.873 0.033 16 5 no 0.565 0 1
1 103 GLU QG 191 no 100.0 97.1 0.451 0.464 0.013 1 0 no 0.248 0 0
1 104 GLY QA 135 yes 100.0 97.0 0.213 0.220 0.007 10 1 no 0.188 0 0
1 105 ASN QB 82 no 90.0 93.4 0.322 0.344 0.023 17 7 no 0.471 0 0
1 105 ASN QD 131 no 90.0 43.1 0.031 0.073 0.041 11 8 no 0.565 0 1
1 106 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 107 TYR QB 38 yes 100.0 99.8 0.965 0.967 0.002 24 1 no 0.087 0 0
1 108 ILE QG 25 no 100.0 99.5 2.132 2.142 0.010 27 4 no 0.229 0 0
1 109 SER QB 31 no 100.0 99.1 3.195 3.225 0.031 26 6 no 0.226 0 0
1 111 ASP QB 117 no 70.0 83.8 0.508 0.607 0.098 13 6 no 0.693 0 2
1 112 VAL QG 3 no 100.0 99.4 20.061 20.186 0.125 49 13 no 0.693 0 2
1 113 MET QB 11 no 100.0 99.9 0.719 0.720 0.001 34 12 no 0.053 0 0
1 113 MET QG 13 no 90.0 93.9 0.910 0.969 0.059 32 13 no 0.716 0 1
1 114 ARG QB 158 no 90.0 85.3 0.629 0.737 0.108 6 1 no 0.611 0 2
1 114 ARG QG 90 no 70.0 82.4 0.445 0.541 0.095 15 2 yes 0.648 0 7
1 116 ILE QG 80 no 100.0 98.4 0.640 0.651 0.011 17 3 no 0.093 0 0
1 117 LEU QB 65 no 90.0 73.4 0.821 1.119 0.298 20 7 yes 1.041 1 3
1 117 LEU QD 130 no 90.0 84.1 1.359 1.616 0.257 11 7 yes 1.083 1 2
1 119 GLU QB 170 yes 100.0 92.0 1.924 2.092 0.168 3 2 no 0.808 0 3
1 119 GLU QG 162 no 90.0 66.6 0.018 0.028 0.009 5 2 no 0.525 0 1
1 120 LEU QB 51 no 100.0 77.9 1.287 1.651 0.364 22 6 yes 0.699 0 6
1 120 LEU QD 142 no 40.0 18.0 0.532 2.964 2.432 9 6 no 0.808 0 3
1 121 ASP QB 34 no 40.0 46.0 0.021 0.045 0.024 25 8 no 0.295 0 0
1 122 GLU QB 102 no 90.0 83.4 0.482 0.578 0.096 14 6 no 0.386 0 0
1 122 GLU QG 116 no 90.0 83.3 0.337 0.404 0.068 13 5 no 0.571 0 1
1 124 LEU QB 17 yes 90.0 92.9 1.155 1.243 0.088 30 11 no 0.562 0 1
1 124 LEU QD 7 no 100.0 98.3 23.610 24.021 0.410 38 19 no 0.493 0 0
1 125 SER QB 109 no 50.0 59.2 0.245 0.414 0.169 13 0 no 0.876 0 2
1 127 GLU QB 175 no 80.0 76.8 0.545 0.709 0.165 2 0 no 0.818 0 2
1 127 GLU QG 190 no 80.0 20.8 0.003 0.016 0.013 1 0 no 0.272 0 0
1 128 ASP QB 55 no 100.0 81.3 0.233 0.287 0.054 22 7 no 0.562 0 1
1 129 LEU QB 59 yes 100.0 95.7 1.449 1.514 0.066 21 7 no 0.475 0 0
1 129 LEU QD 104 no 50.0 25.5 0.511 2.003 1.493 14 8 yes 1.846 5 11
1 130 ASP QB 134 yes 100.0 99.0 0.399 0.403 0.004 10 1 no 0.147 0 0
1 132 MET QB 76 no 100.0 97.9 0.948 0.968 0.020 18 7 no 0.088 0 0
1 132 MET QG 54 no 100.0 95.9 1.193 1.244 0.051 22 7 no 0.255 0 0
1 133 ILE QG 63 yes 100.0 99.8 0.650 0.651 0.001 20 2 no 0.085 0 0
1 134 ASP QB 62 no 100.0 93.5 2.152 2.302 0.150 20 2 no 0.147 0 0
1 135 GLU QB 183 yes 90.0 92.8 0.287 0.309 0.022 2 1 no 0.471 0 0
1 135 GLU QG 198 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 136 ILE QG 124 no 100.0 99.6 1.308 1.314 0.006 11 0 no 0.083 0 0
1 137 ASP QB 50 no 80.0 42.1 0.120 0.285 0.165 22 5 no 0.542 0 2
1 139 ASP QB 133 no 10.0 100.0 0.001 0.001 0.000 10 1 no 0.000 0 0
1 140 GLY QA 182 no 80.0 100.0 0.018 0.018 0.000 2 1 no 0.000 0 0
1 141 SER QB 120 no 40.0 98.3 0.021 0.021 0.000 12 0 no 0.267 0 0
1 142 GLY QA 112 no 100.0 98.9 1.058 1.069 0.011 13 1 no 0.184 0 0
1 144 VAL QG 1 no 100.0 96.5 58.128 60.214 2.086 63 23 no 0.657 0 2
1 145 ASP QB 137 no 20.0 87.1 0.003 0.003 0.000 9 0 no 0.050 0 0
1 146 PHE QB 111 no 100.0 99.7 0.363 0.364 0.001 13 1 no 0.077 0 0
1 147 GLU QB 125 yes 90.0 74.8 0.286 0.382 0.096 11 1 no 0.494 0 0
1 148 GLU QB 41 yes 100.0 92.7 1.623 1.751 0.128 24 9 no 0.149 0 0
1 148 GLU QG 49 no 70.0 49.4 0.194 0.393 0.199 22 5 no 0.449 0 0
1 149 PHE QB 143 yes 100.0 100.0 1.959 1.959 0.001 9 7 no 0.044 0 0
1 150 MET QB 89 no 40.0 47.0 0.480 1.020 0.540 15 2 yes 1.121 2 7
1 150 MET QG 197 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 151 GLY QA 136 yes 90.0 100.0 0.310 0.310 0.000 9 0 no 0.022 0 0
1 152 VAL QG 4 no 90.0 86.2 15.950 18.501 2.551 43 13 yes 1.297 6 28
1 153 MET QB 81 yes 100.0 88.0 0.852 0.968 0.116 17 4 no 0.143 0 0
1 155 GLY QA 189 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 157 ASP QB 160 no 100.0 100.0 0.009 0.009 0.000 5 0 no 0.304 0 0
1 158 GLU QB 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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