NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
477004 |
2l1c   |
17080 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 224
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.326
_Stereo_assign_list.Total_e_high_states 454.699
_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 22 GLN QB 223 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.035 0 0
1 22 GLN QE 156 no 100.0 99.5 0.753 0.757 0.004 5 2 no 0.170 0 0
1 22 GLN QG 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 25 GLY QA 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 26 GLU QG 176 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 27 GLU QB 175 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 TRP QB 74 no 100.0 98.0 0.521 0.531 0.010 12 0 no 0.156 0 0
1 40 ARG QB 217 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 41 GLY QA 174 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TRP QB 82 no 100.0 99.9 1.694 1.696 0.002 12 6 no 0.107 0 0
1 43 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.027 0 0
1 43 LEU QD 66 no 100.0 0.0 0.000 0.005 0.005 14 10 no 0.098 0 0
1 45 PRO QB 105 no 100.0 99.8 2.210 2.214 0.004 9 4 no 0.086 0 0
1 45 PRO QD 90 no 100.0 100.0 7.320 7.320 0.000 11 5 no 0.027 0 0
1 45 PRO QG 120 no 100.0 100.0 5.802 5.805 0.002 8 2 no 0.075 0 0
1 46 ASN QB 57 no 100.0 99.9 4.410 4.413 0.002 15 6 no 0.098 0 0
1 46 ASN QD 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASP QB 71 no 100.0 99.8 3.813 3.821 0.008 13 3 no 0.118 0 0
1 48 LYS QB 6 no 100.0 99.5 1.928 1.939 0.010 30 12 no 0.121 0 0
1 48 LYS QD 47 no 100.0 99.2 1.052 1.061 0.009 16 6 no 0.130 0 0
1 48 LYS QE 151 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.113 0 0
1 48 LYS QG 112 no 100.0 0.0 0.000 0.049 0.049 8 0 no 0.273 0 0
1 49 VAL QG 45 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.056 0 0
1 50 MET QB 69 no 100.0 99.8 5.940 5.949 0.009 13 2 no 0.136 0 0
1 50 MET QG 141 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 51 GLY QA 104 no 100.0 100.0 4.133 4.133 0.001 9 4 no 0.051 0 0
1 52 PRO QB 185 no 100.0 100.0 1.783 1.783 0.000 3 2 no 0.029 0 0
1 52 PRO QD 106 no 100.0 100.0 4.171 4.171 0.000 9 5 no 0.000 0 0
1 52 PRO QG 92 no 100.0 100.0 11.993 11.997 0.004 11 8 no 0.113 0 0
1 53 GLY QA 10 no 100.0 99.9 9.980 9.986 0.005 25 9 no 0.101 0 0
1 54 VAL QG 51 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.079 0 0
1 55 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 56 TYR QB 4 no 100.0 99.9 2.945 2.949 0.004 33 14 no 0.095 0 0
1 57 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 57 LEU QD 150 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 VAL QG 95 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.066 0 0
1 59 ARG QB 115 no 100.0 99.9 2.454 2.455 0.001 8 1 no 0.053 0 0
1 59 ARG QG 20 no 100.0 100.0 7.373 7.376 0.003 22 11 no 0.159 0 0
1 60 TYR QB 56 no 100.0 100.0 5.642 5.642 0.000 15 5 no 0.036 0 0
1 61 MET QB 9 no 100.0 100.0 11.358 11.358 0.000 26 8 no 0.021 0 0
1 61 MET QG 25 no 100.0 100.0 8.840 8.842 0.002 20 7 no 0.057 0 0
1 62 GLY QA 55 no 100.0 99.9 6.828 6.833 0.005 15 5 no 0.099 0 0
1 63 CYS QB 215 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.160 0 0
1 64 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.036 0 0
1 65 GLU QB 96 no 100.0 100.0 2.040 2.040 0.000 10 3 no 0.031 0 0
1 65 GLU QG 214 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 66 VAL QG 213 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.131 0 0
1 67 LEU QB 111 no 100.0 99.9 2.530 2.532 0.002 8 0 no 0.164 0 0
1 67 LEU QD 145 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 68 GLN QB 182 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 GLN QE 68 no 100.0 99.6 2.497 2.506 0.009 13 2 no 0.168 0 0
1 68 GLN QG 149 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 69 SER QB 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 MET QB 172 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.142 0 0
1 71 ARG QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QD 171 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.447 0 0
1 73 LEU QB 46 no 100.0 99.9 3.206 3.208 0.002 16 5 no 0.100 0 0
1 73 LEU QD 1 no 100.0 99.8 15.431 15.461 0.030 53 18 no 0.174 0 0
1 74 ASP QB 70 no 100.0 99.6 3.416 3.429 0.013 13 3 no 0.143 0 0
1 76 ASN QB 131 no 100.0 99.7 2.784 2.793 0.009 7 0 no 0.138 0 0
1 76 ASN QD 14 no 100.0 98.4 2.009 2.042 0.033 24 9 no 0.240 0 0
1 78 ARG QB 222 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.174 0 0
1 78 ARG QD 170 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.224 0 0
1 80 GLN QB 16 no 100.0 99.8 6.827 6.839 0.012 23 8 no 0.151 0 0
1 80 GLN QE 72 no 100.0 99.3 3.205 3.229 0.024 13 9 no 0.199 0 0
1 80 GLN QG 22 no 100.0 99.7 9.109 9.133 0.025 21 7 no 0.281 0 0
1 81 VAL QG 80 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.093 0 0
1 83 ARG QB 52 no 100.0 99.8 1.322 1.324 0.002 15 0 no 0.064 0 0
1 83 ARG QD 110 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.276 0 0
1 84 GLU QB 36 no 100.0 99.6 5.265 5.284 0.019 18 6 no 0.214 0 0
1 86 ILE QG 53 no 100.0 100.0 2.012 2.013 0.001 15 2 no 0.056 0 0
1 87 SER QB 179 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.191 0 0
1 88 LEU QB 44 no 100.0 99.8 4.323 4.331 0.008 16 4 no 0.135 0 0
1 88 LEU QD 13 no 100.0 99.7 12.178 12.216 0.039 24 8 no 0.250 0 0
1 89 VAL QG 21 no 100.0 37.7 0.001 0.003 0.002 21 6 no 0.079 0 0
1 90 CYS QB 109 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 91 GLU QB 32 no 100.0 99.9 11.964 11.974 0.010 18 4 no 0.150 0 0
1 91 GLU QG 31 no 100.0 99.9 2.384 2.386 0.002 18 4 no 0.093 0 0
1 93 VAL QG 19 no 100.0 0.0 0.000 0.003 0.003 22 8 no 0.067 0 0
1 94 PRO QB 155 no 100.0 100.0 3.239 3.239 0.000 5 2 no 0.021 0 0
1 94 PRO QD 79 no 100.0 100.0 1.412 1.413 0.000 12 4 no 0.039 0 0
1 94 PRO QG 119 no 100.0 99.9 3.360 3.365 0.005 8 2 no 0.127 0 0
1 95 GLY QA 48 no 100.0 100.0 5.272 5.272 0.000 16 7 no 0.029 0 0
1 97 LYS QB 148 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 97 LYS QE 147 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.197 0 0
1 97 LYS QG 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLY QA 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ARG QB 130 no 100.0 100.0 1.130 1.131 0.000 7 0 no 0.048 0 0
1 101 ARG QD 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ARG QG 168 no 100.0 100.0 1.755 1.755 0.000 4 0 no 0.000 0 0
1 102 ARG QB 65 no 100.0 99.9 5.321 5.327 0.007 14 5 no 0.124 0 0
1 103 ARG QG 209 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.309 0 0
1 104 LYS QB 50 no 100.0 99.8 4.331 4.340 0.009 16 8 no 0.171 0 0
1 104 LYS QD 123 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.214 0 0
1 104 LYS QE 146 no 0.0 0.0 0.000 0.003 0.003 6 4 no 0.180 0 0
1 105 PRO QB 208 no 100.0 99.7 1.155 1.158 0.003 2 0 no 0.131 0 0
1 107 SER QB 207 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ARG QB 181 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.147 0 0
1 108 ARG QG 206 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.120 0 0
1 109 PRO QB 43 no 100.0 99.9 5.510 5.513 0.003 16 4 no 0.114 0 0
1 109 PRO QD 54 no 100.0 98.9 1.544 1.561 0.016 15 5 no 0.151 0 0
1 109 PRO QG 86 no 100.0 99.9 2.075 2.078 0.003 11 0 no 0.158 0 0
1 110 LEU QB 11 no 100.0 99.6 2.934 2.944 0.010 25 10 no 0.151 0 0
1 110 LEU QD 62 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.063 0 0
1 111 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.052 0 0
1 112 SER QB 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ILE QG 94 no 100.0 100.0 1.250 1.250 0.000 10 2 no 0.052 0 0
1 114 LEU QB 3 no 100.0 99.6 8.083 8.119 0.036 33 11 no 0.219 0 0
1 114 LEU QD 49 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.065 0 0
1 115 GLY QA 26 no 100.0 100.0 7.711 7.713 0.002 20 9 no 0.066 0 0
1 116 ARG QB 99 no 100.0 99.9 4.978 4.982 0.004 10 4 no 0.114 0 0
1 116 ARG QD 34 no 100.0 99.8 4.456 4.464 0.008 18 5 no 0.185 0 0
1 117 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.036 0 0
1 118 ASN QB 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LEU QB 64 no 100.0 99.9 3.780 3.782 0.002 14 5 no 0.089 0 0
1 119 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 120 LYS QB 85 no 100.0 99.4 1.949 1.961 0.012 11 0 no 0.143 0 0
1 120 LYS QE 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LYS QG 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 PHE QB 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 GLY QA 73 no 100.0 99.5 5.017 5.042 0.024 13 11 no 0.173 0 0
1 124 MET QB 37 no 100.0 99.4 4.769 4.796 0.026 18 10 no 0.173 0 0
1 124 MET QG 139 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 PRO QB 114 no 100.0 100.0 0.565 0.566 0.000 8 1 no 0.044 0 0
1 125 PRO QD 97 no 100.0 100.0 3.453 3.454 0.001 10 4 no 0.070 0 0
1 125 PRO QG 117 no 100.0 100.0 5.812 5.812 0.000 8 2 no 0.021 0 0
1 126 ILE QG 27 no 100.0 100.0 5.145 5.145 0.000 19 1 no 0.000 0 0
1 128 LEU QB 15 no 100.0 99.9 1.303 1.304 0.001 24 10 no 0.041 0 0
1 128 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 130 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.036 0 0
1 131 SER QB 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 SER QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 SER QB 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QB 39 no 100.0 99.3 2.162 2.177 0.014 17 4 no 0.129 0 0
1 135 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 18 6 no 0.052 0 0
1 136 ASN QB 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 136 ASN QD 138 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.190 0 0
1 137 LEU QB 24 no 100.0 99.9 6.542 6.546 0.004 20 5 no 0.076 0 0
1 137 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 138 MET QB 30 no 100.0 99.9 4.634 4.639 0.005 18 3 no 0.086 0 0
1 138 MET QG 23 no 100.0 100.0 3.339 3.339 0.000 20 5 no 0.026 0 0
1 141 ASP QB 76 no 100.0 100.0 1.065 1.065 0.000 12 3 no 0.037 0 0
1 143 LYS QD 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 LYS QE 180 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.100 0 0
1 143 LYS QG 122 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.100 0 0
1 144 GLN QB 81 no 100.0 99.9 3.280 3.284 0.004 12 6 no 0.111 0 0
1 144 GLN QE 88 no 100.0 99.7 4.180 4.194 0.014 11 4 no 0.163 0 0
1 144 GLN QG 42 no 100.0 99.6 1.281 1.286 0.005 16 4 no 0.103 0 0
1 145 ILE QG 40 no 100.0 99.9 4.806 4.811 0.005 17 7 no 0.096 0 0
1 146 ILE QG 18 no 100.0 99.7 3.102 3.112 0.010 22 2 no 0.114 0 0
1 148 ASN QB 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 148 ASN QD 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 150 HIS QB 184 no 100.0 99.6 2.063 2.072 0.008 3 0 no 0.154 0 0
1 151 MET QG 197 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 152 GLN QB 101 no 100.0 97.5 2.309 2.367 0.059 9 2 no 0.361 0 0
1 152 GLN QE 144 no 100.0 98.7 1.914 1.939 0.025 6 2 no 0.361 0 0
1 154 ILE QG 58 no 100.0 100.0 5.769 5.771 0.002 14 0 no 0.094 0 0
1 156 PHE QB 224 no 80.0 99.8 1.570 1.573 0.003 1 0 no 0.098 0 0
1 158 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 159 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 161 ASP QB 163 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 162 PRO QB 129 no 100.0 99.8 3.260 3.267 0.007 7 0 no 0.118 0 0
1 162 PRO QD 67 no 100.0 99.9 1.410 1.412 0.002 13 0 no 0.082 0 0
1 162 PRO QG 153 no 100.0 100.0 1.326 1.326 0.000 5 0 no 0.000 0 0
1 163 ASP QB 136 no 0.0 0.0 0.000 0.035 0.035 6 0 no 0.312 0 0
1 167 TYR QB 93 no 100.0 99.4 2.995 3.014 0.019 10 0 no 0.310 0 0
1 168 VAL QG 29 no 100.0 0.0 0.000 0.008 0.008 18 2 no 0.117 0 0
1 171 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.050 0 0
1 173 LYS QB 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 173 LYS QE 162 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.132 0 0
1 175 PRO QB 183 no 100.0 99.8 1.044 1.046 0.002 3 0 no 0.116 0 0
1 176 VAL QG 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 177 ASN QD 195 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.192 0 0
1 178 GLN QG 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 181 CYS QB 121 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.061 0 0
1 182 HIS QB 60 no 100.0 99.9 2.028 2.030 0.002 14 4 no 0.095 0 0
1 183 ILE QG 38 no 100.0 100.0 5.410 5.411 0.000 17 3 no 0.040 0 0
1 184 LEU QB 12 no 100.0 99.8 3.273 3.278 0.005 24 7 no 0.109 0 0
1 184 LEU QD 7 no 100.0 0.0 0.000 0.013 0.013 28 12 no 0.134 0 0
1 185 GLU QB 103 no 100.0 100.0 0.813 0.813 0.000 9 4 no 0.031 0 0
1 185 GLU QG 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 186 CYS QB 192 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.277 0 0
1 187 PRO QB 8 no 100.0 99.8 6.605 6.617 0.012 27 10 no 0.117 0 0
1 187 PRO QD 154 no 100.0 99.9 5.512 5.518 0.006 5 1 no 0.109 0 0
1 188 GLU QB 134 no 100.0 100.0 1.523 1.523 0.000 6 0 no 0.064 0 0
1 188 GLU QG 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 189 GLY QA 89 no 100.0 99.9 4.240 4.245 0.005 11 5 no 0.089 0 0
1 190 LEU QB 5 no 100.0 99.8 7.364 7.375 0.011 31 15 no 0.090 0 0
1 190 LEU QD 2 no 100.0 0.0 0.000 0.009 0.009 34 22 no 0.123 0 0
1 192 GLN QB 87 no 100.0 99.9 5.689 5.695 0.006 11 3 no 0.152 0 0
1 192 GLN QE 63 no 100.0 99.6 3.426 3.440 0.014 14 5 no 0.126 0 0
1 192 GLN QG 102 no 100.0 99.9 5.355 5.362 0.006 9 4 no 0.126 0 0
1 193 ASP QB 191 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 194 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0
1 195 ILE QG 84 no 100.0 99.9 3.481 3.483 0.002 11 0 no 0.087 0 0
1 198 ILE QG 41 no 100.0 100.0 5.657 5.660 0.003 16 2 no 0.060 0 0
1 199 GLY QA 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 203 GLU QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 204 LEU QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 205 ARG QB 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 208 GLN QB 116 no 100.0 0.0 0.000 0.008 0.008 8 2 no 0.143 0 0
1 208 GLN QE 100 no 100.0 99.7 1.341 1.345 0.003 9 2 no 0.186 0 0
1 209 TYR QB 59 no 100.0 98.8 2.453 2.482 0.029 14 4 no 0.213 0 0
1 210 LEU QB 83 no 100.0 99.9 5.138 5.144 0.006 12 7 no 0.168 0 0
1 210 LEU QD 17 no 100.0 99.9 11.359 11.366 0.007 23 11 no 0.102 0 0
1 211 ARG QB 160 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 211 ARG QD 143 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.105 0 0
1 211 ARG QG 142 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.133 0 0
2 5 ASP QB 128 no 100.0 0.0 0.000 0.018 0.018 8 8 no 0.281 0 0
2 10 PRO QB 221 no 100.0 99.8 0.894 0.897 0.002 2 1 no 0.114 0 0
2 10 PRO QG 152 no 100.0 0.0 0.000 0.009 0.009 6 6 no 0.214 0 0
2 11 LEU QB 132 no 100.0 97.2 4.397 4.522 0.125 7 4 no 0.408 0 0
2 11 LEU QD 178 no 100.0 0.0 0.000 0.010 0.010 4 2 no 0.157 0 0
2 13 LYS QB 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 LYS QG 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 14 GLU QB 77 no 100.0 0.0 0.000 0.025 0.025 12 4 no 0.240 0 0
2 14 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
2 19 PHE QB 157 no 100.0 100.0 3.414 3.414 0.000 4 0 no 0.022 0 0
2 22 ILE QG 124 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.078 0 0
2 25 ARG QG 133 no 100.0 0.0 0.000 0.052 0.052 6 0 no 0.321 0 0
2 26 GLY QA 91 no 100.0 99.8 3.194 3.199 0.006 11 6 no 0.168 0 0
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