NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
444642 |
2khs   |
15357 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 221
_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 20
_Stereo_assign_list.Total_e_low_states 0.282
_Stereo_assign_list.Total_e_high_states 130.190
_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 SER QB 214 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LYS QB 182 no 75.0 99.1 0.076 0.077 0.001 3 1 no 0.086 0 0
1 5 LYS QG 202 no 25.0 98.8 0.016 0.016 0.000 2 1 no 0.047 0 0
1 6 LYS QB 179 no 45.0 96.6 0.025 0.026 0.001 3 0 no 0.105 0 0
1 6 LYS QD 213 no 15.0 99.8 0.002 0.002 0.000 1 0 no 0.011 0 0
1 6 LYS QG 212 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LEU QB 89 no 55.0 99.9 0.709 0.709 0.000 9 5 no 0.058 0 0
1 7 LEU QD 33 no 90.0 99.7 0.567 0.569 0.002 15 7 no 0.117 0 0
1 8 HIS QB 156 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QB 211 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 LYS QD 167 no 45.0 99.5 0.169 0.170 0.001 4 2 no 0.080 0 0
1 9 LYS QG 181 no 30.0 95.8 0.095 0.099 0.004 3 1 no 0.128 0 0
1 10 GLU QB 80 no 75.0 99.7 1.232 1.235 0.004 10 6 no 0.113 0 0
1 10 GLU QG 185 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 11 PRO QB 59 no 100.0 99.9 1.742 1.743 0.001 11 3 no 0.090 0 0
1 11 PRO QD 121 no 100.0 100.0 0.315 0.315 0.000 7 3 no 0.000 0 0
1 11 PRO QG 201 no 100.0 99.2 0.328 0.331 0.003 2 1 no 0.113 0 0
1 14 LEU QB 53 no 100.0 99.9 0.470 0.471 0.001 12 5 no 0.084 0 0
1 14 LEU QD 9 no 100.0 100.0 9.045 9.046 0.000 22 10 no 0.047 0 0
1 16 LYS QB 69 no 65.0 98.5 0.185 0.187 0.003 10 2 no 0.151 0 0
1 16 LYS QD 200 no 25.0 99.9 0.040 0.040 0.000 2 1 no 0.028 0 0
1 16 LYS QE 221 no 30.0 93.0 0.015 0.016 0.001 1 1 no 0.107 0 0
1 16 LYS QG 120 no 75.0 97.3 0.197 0.202 0.005 7 3 no 0.145 0 0
1 18 ILE QG 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 67 no 60.0 97.5 0.103 0.105 0.003 10 1 no 0.108 0 0
1 20 GLY QA 93 no 85.0 100.0 0.761 0.761 0.000 8 1 no 0.044 0 0
1 21 ASP QB 83 no 95.0 99.5 0.849 0.853 0.004 9 1 no 0.152 0 0
1 23 VAL QG 56 no 100.0 100.0 0.000 0.000 0.000 11 1 no 0.019 0 0
1 24 LYS QB 18 no 15.0 89.0 0.015 0.017 0.002 17 6 no 0.081 0 0
1 24 LYS QD 127 no 100.0 100.0 0.526 0.526 0.000 7 6 no 0.005 0 0
1 24 LYS QE 171 no 30.0 96.4 0.024 0.025 0.001 4 4 no 0.068 0 0
1 24 LYS QG 43 no 100.0 99.6 0.694 0.696 0.002 13 7 no 0.139 0 0
1 25 LEU QB 41 no 25.0 99.5 0.234 0.236 0.001 13 6 no 0.109 0 0
1 25 LEU QD 3 no 100.0 99.7 0.535 0.536 0.002 31 11 no 0.084 0 0
1 26 MET QB 6 no 100.0 99.7 1.556 1.560 0.004 25 1 no 0.107 0 0
1 26 MET QG 39 no 95.0 98.0 0.109 0.111 0.002 13 1 no 0.072 0 0
1 27 TYR QB 35 no 100.0 100.0 3.002 3.003 0.001 14 2 no 0.070 0 0
1 28 LYS QB 44 no 100.0 99.9 0.533 0.533 0.001 13 8 no 0.050 0 0
1 28 LYS QD 170 no 25.0 99.9 0.030 0.030 0.000 4 3 no 0.015 0 0
1 28 LYS QE 141 no 95.0 99.1 0.258 0.260 0.002 6 5 no 0.105 0 0
1 28 LYS QG 14 no 10.0 96.4 0.061 0.063 0.002 18 11 no 0.098 0 0
1 29 GLY QA 131 no 100.0 100.0 0.480 0.480 0.000 6 0 no 0.008 0 0
1 30 GLN QB 119 no 70.0 100.0 0.018 0.018 0.000 7 3 no 0.000 0 0
1 30 GLN QG 118 no 30.0 50.8 0.003 0.007 0.003 7 3 no 0.110 0 0
1 32 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 MET QG 146 no 95.0 53.7 0.000 0.001 0.000 5 0 no 0.103 0 0
1 34 PHE QB 47 no 5.0 67.0 0.005 0.008 0.003 12 2 no 0.077 0 0
1 35 ARG QB 152 no 45.0 100.0 0.193 0.193 0.000 5 3 no 0.019 0 0
1 35 ARG QD 169 no 60.0 99.5 1.072 1.077 0.005 4 3 no 0.152 0 0
1 35 ARG QG 166 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 LEU QB 92 no 95.0 31.0 0.001 0.005 0.003 8 1 no 0.154 0 0
1 36 LEU QD 96 no 95.0 100.0 1.626 1.626 0.000 8 2 no 0.071 0 0
1 37 LEU QB 133 no 85.0 100.0 0.678 0.678 0.000 6 1 no 0.019 0 0
1 37 LEU QD 91 no 100.0 100.0 0.712 0.712 0.000 8 0 no 0.049 0 0
1 38 LEU QB 54 no 70.0 98.7 0.068 0.068 0.001 12 6 no 0.112 0 0
1 38 LEU QD 34 no 100.0 99.9 1.331 1.332 0.001 15 8 no 0.088 0 0
1 39 VAL QG 38 no 100.0 100.0 3.942 3.942 0.000 13 0 no 0.018 0 0
1 40 ASP QB 63 no 95.0 76.4 0.003 0.004 0.001 10 0 no 0.130 0 0
1 48 LYS QB 117 no 90.0 99.8 0.277 0.277 0.001 7 3 no 0.076 0 0
1 48 LYS QD 199 no 65.0 98.1 0.049 0.050 0.001 2 1 no 0.097 0 0
1 48 LYS QE 180 no 55.0 99.7 0.417 0.418 0.001 3 1 no 0.114 0 0
1 49 LYS QB 149 no 95.0 100.0 0.280 0.280 0.000 5 1 no 0.033 0 0
1 49 LYS QG 135 no 95.0 99.9 1.459 1.461 0.002 6 2 no 0.114 0 0
1 50 GLY QA 210 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 VAL QG 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLU QB 194 no 35.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 53 LYS QB 165 no 85.0 99.0 0.353 0.357 0.004 4 2 no 0.177 0 0
1 53 LYS QD 209 no 15.0 78.9 0.000 0.000 0.000 1 0 no 0.023 0 0
1 53 LYS QE 206 no 55.0 98.7 0.239 0.242 0.003 2 2 no 0.177 0 0
1 54 TYR QB 178 no 15.0 100.0 0.026 0.026 0.000 3 0 no 0.000 0 0
1 55 GLY QA 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 177 no 100.0 99.9 0.257 0.257 0.000 3 0 no 0.049 0 0
1 61 PHE QB 17 no 95.0 99.6 0.078 0.078 0.000 17 6 no 0.053 0 0
1 63 LYS QB 150 no 80.0 97.5 0.330 0.338 0.009 5 2 no 0.184 0 0
1 63 LYS QD 205 no 65.0 97.5 0.024 0.024 0.001 2 2 no 0.111 0 0
1 63 LYS QE 204 no 65.0 98.4 0.481 0.489 0.008 2 2 no 0.184 0 0
1 63 LYS QG 116 no 100.0 100.0 1.275 1.275 0.000 7 3 no 0.052 0 0
1 64 LYS QB 113 no 95.0 95.9 0.011 0.011 0.000 7 1 no 0.051 0 0
1 64 LYS QE 208 no 50.0 99.6 0.367 0.369 0.002 1 0 no 0.163 0 0
1 64 LYS QG 112 no 50.0 99.0 0.054 0.055 0.001 7 1 no 0.074 0 0
1 65 MET QB 132 no 40.0 100.0 0.005 0.005 0.000 6 1 no 0.000 0 0
1 65 MET QG 99 no 80.0 93.8 0.000 0.000 0.000 8 3 no 0.052 0 0
1 66 VAL QG 21 no 100.0 100.0 1.048 1.048 0.000 16 2 no 0.065 0 0
1 67 GLU QB 74 no 100.0 100.0 0.634 0.634 0.000 10 4 no 0.043 0 0
1 67 GLU QG 62 no 65.0 99.9 0.548 0.548 0.001 11 7 no 0.052 0 0
1 68 ASN QB 129 no 100.0 100.0 1.298 1.298 0.000 6 0 no 0.041 0 0
1 70 LYS QB 49 no 100.0 100.0 1.057 1.058 0.000 12 3 no 0.046 0 0
1 70 LYS QD 137 no 100.0 99.7 0.980 0.983 0.003 6 3 no 0.093 0 0
1 70 LYS QG 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 8 no 100.0 99.9 1.972 1.973 0.001 22 9 no 0.099 0 0
1 71 LYS QD 139 no 45.0 100.0 0.080 0.080 0.000 6 4 no 0.019 0 0
1 71 LYS QE 220 no 50.0 98.9 0.107 0.108 0.001 1 1 no 0.099 0 0
1 71 LYS QG 79 no 100.0 99.9 2.806 2.808 0.002 10 6 no 0.093 0 0
1 73 GLU QB 16 no 100.0 99.8 1.596 1.598 0.002 17 5 no 0.111 0 0
1 73 GLU QG 191 no 40.0 97.1 0.043 0.044 0.001 2 0 no 0.072 0 0
1 74 VAL QG 2 no 100.0 100.0 7.107 7.110 0.003 35 6 no 0.094 0 0
1 75 GLU QB 98 no 100.0 12.4 0.000 0.001 0.001 8 3 no 0.103 0 0
1 75 GLU QG 60 no 10.0 73.0 0.008 0.011 0.003 11 5 no 0.117 0 0
1 76 PHE QB 66 no 80.0 99.8 0.821 0.822 0.001 10 1 no 0.095 0 0
1 77 ASP QB 48 no 10.0 97.9 0.053 0.054 0.001 12 3 no 0.145 0 0
1 78 LYS QB 159 no 65.0 71.4 0.012 0.016 0.005 4 1 no 0.118 0 0
1 78 LYS QD 219 no 35.0 93.6 0.044 0.047 0.003 1 1 no 0.118 0 0
1 78 LYS QE 198 no 35.0 95.7 0.083 0.087 0.004 2 1 no 0.146 0 0
1 78 LYS QG 148 no 65.0 99.4 0.473 0.476 0.003 5 1 no 0.146 0 0
1 79 GLY QA 111 no 100.0 99.8 0.665 0.667 0.002 7 1 no 0.078 0 0
1 80 GLN QB 57 no 100.0 100.0 0.915 0.915 0.000 11 2 no 0.033 0 0
1 80 GLN QG 168 no 60.0 99.5 0.179 0.179 0.001 4 3 no 0.073 0 0
1 81 ARG QB 32 no 85.0 99.8 1.025 1.026 0.002 15 7 no 0.090 0 0
1 81 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.044 0 0
1 81 ARG QG 78 no 85.0 99.9 1.046 1.047 0.001 10 6 no 0.067 0 0
1 83 ASP QB 24 no 25.0 100.0 0.088 0.088 0.000 16 5 no 0.000 0 0
1 84 LYS QB 31 no 100.0 100.0 0.757 0.757 0.000 15 7 no 0.028 0 0
1 84 LYS QD 188 no 65.0 100.0 0.290 0.290 0.000 3 3 no 0.000 0 0
1 84 LYS QE 218 no 50.0 99.6 0.020 0.021 0.000 1 1 no 0.042 0 0
1 84 LYS QG 20 no 100.0 100.0 0.794 0.794 0.000 17 11 no 0.042 0 0
1 85 TYR QB 82 no 100.0 100.0 0.731 0.732 0.000 9 0 no 0.034 0 0
1 86 GLY QA 145 no 100.0 99.9 0.183 0.183 0.000 5 0 no 0.029 0 0
1 87 ARG QB 84 no 35.0 99.9 0.301 0.301 0.000 9 2 no 0.052 0 0
1 87 ARG QD 114 no 65.0 98.8 0.172 0.174 0.002 7 2 no 0.101 0 0
1 87 ARG QG 217 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 88 GLY QA 108 no 75.0 100.0 0.295 0.295 0.000 7 0 no 0.000 0 0
1 89 LEU QB 58 no 100.0 99.8 0.522 0.523 0.001 11 3 no 0.097 0 0
1 89 LEU QD 7 no 100.0 100.0 2.083 2.083 0.000 25 8 no 0.025 0 0
1 91 TYR QB 85 no 30.0 88.4 0.018 0.021 0.002 9 3 no 0.183 0 0
1 93 TYR QB 28 no 100.0 100.0 3.302 3.303 0.001 15 1 no 0.050 0 0
1 95 ASP QB 107 no 100.0 99.7 0.251 0.252 0.001 7 0 no 0.058 0 0
1 96 GLY QA 128 no 100.0 99.6 0.171 0.172 0.001 6 0 no 0.072 0 0
1 97 LYS QB 40 no 100.0 99.5 1.194 1.200 0.006 13 4 no 0.272 0 0
1 97 LYS QD 187 no 20.0 92.4 0.019 0.021 0.002 3 3 no 0.119 0 0
1 97 LYS QE 216 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 97 LYS QG 164 no 95.0 98.4 0.240 0.243 0.004 4 2 no 0.272 0 0
1 98 MET QB 106 no 65.0 94.2 0.040 0.043 0.002 7 0 no 0.079 0 0
1 98 MET QG 176 no 60.0 99.0 0.545 0.551 0.005 3 0 no 0.156 0 0
1 99 VAL QG 15 no 100.0 100.0 0.842 0.842 0.000 17 3 no 0.005 0 0
1 100 ASN QB 90 no 25.0 70.3 0.004 0.006 0.002 8 0 no 0.100 0 0
1 101 GLU QB 71 no 90.0 99.6 0.473 0.475 0.002 10 3 no 0.109 0 0
1 101 GLU QG 190 no 45.0 99.7 0.191 0.192 0.001 2 0 no 0.115 0 0
1 103 LEU QB 27 no 100.0 100.0 1.236 1.236 0.000 16 6 no 0.017 0 0
1 103 LEU QD 26 no 100.0 100.0 1.722 1.722 0.000 16 6 no 0.000 0 0
1 104 VAL QG 65 no 25.0 100.0 0.066 0.066 0.000 10 1 no 0.015 0 0
1 105 ARG QB 105 no 30.0 99.9 0.011 0.011 0.000 7 0 no 0.016 0 0
1 105 ARG QD 215 no 50.0 100.0 0.357 0.357 0.000 1 1 no 0.001 0 0
1 105 ARG QG 207 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 GLN QB 19 no 100.0 99.9 1.012 1.012 0.001 17 11 no 0.063 0 0
1 106 GLN QG 42 no 70.0 99.8 0.366 0.367 0.001 13 7 no 0.068 0 0
1 107 GLY QA 46 no 100.0 100.0 0.000 0.000 0.000 12 2 no 0.040 0 0
1 108 LEU QB 23 no 100.0 99.9 0.396 0.397 0.000 16 5 no 0.047 0 0
1 108 LEU QD 1 no 100.0 100.0 12.651 12.652 0.000 38 18 no 0.053 0 0
1 110 LYS QB 29 no 85.0 99.2 0.068 0.069 0.001 15 6 no 0.085 0 0
1 110 LYS QD 136 no 95.0 99.5 0.130 0.131 0.001 6 3 no 0.069 0 0
1 110 LYS QE 37 no 95.0 99.8 0.860 0.861 0.001 14 8 no 0.124 0 0
1 110 LYS QG 52 no 10.0 96.2 0.023 0.024 0.001 12 5 no 0.124 0 0
1 111 VAL QG 36 no 90.0 100.0 2.191 2.192 0.001 14 4 no 0.112 0 0
1 113 TYR QB 154 no 55.0 91.2 0.008 0.008 0.001 4 0 no 0.059 0 0
1 114 VAL QG 64 no 95.0 100.0 4.089 4.090 0.001 10 1 no 0.109 0 0
1 115 TYR QB 175 no 55.0 97.6 0.018 0.019 0.000 3 0 no 0.088 0 0
1 116 LYS QB 163 no 75.0 99.5 0.447 0.449 0.002 4 2 no 0.097 0 0
1 116 LYS QD 158 no 75.0 99.5 1.138 1.143 0.005 4 1 no 0.115 0 0
1 116 LYS QE 197 no 60.0 95.8 0.059 0.062 0.003 2 1 no 0.093 0 0
1 116 LYS QG 151 no 65.0 98.8 0.368 0.372 0.005 5 3 no 0.109 0 0
1 117 PRO QB 101 no 100.0 100.0 0.612 0.612 0.000 8 4 no 0.007 0 0
1 117 PRO QD 30 no 100.0 99.1 0.321 0.324 0.003 15 7 no 0.128 0 0
1 117 PRO QG 88 no 100.0 99.9 1.092 1.093 0.001 9 5 no 0.105 0 0
1 118 ASN QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ASN QB 144 no 10.0 97.6 0.003 0.003 0.000 5 0 no 0.026 0 0
1 121 HIS QB 143 no 100.0 99.9 0.497 0.498 0.001 5 0 no 0.068 0 0
2 3 VAL QG 174 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 5 TYR QB 173 no 55.0 99.6 0.034 0.034 0.000 3 0 no 0.045 0 0
2 6 VAL QG 104 no 20.0 98.4 0.046 0.047 0.001 7 0 no 0.077 0 0
2 7 TYR QB 103 no 55.0 99.7 0.111 0.111 0.000 7 0 no 0.076 0 0
2 8 LYS QB 102 no 35.0 92.2 0.025 0.027 0.002 8 5 no 0.085 0 0
2 8 LYS QD 184 no 65.0 99.4 0.356 0.358 0.002 3 2 no 0.096 0 0
2 8 LYS QE 203 no 65.0 97.2 0.110 0.113 0.003 2 2 no 0.101 0 0
2 8 LYS QG 100 no 10.0 65.2 0.004 0.006 0.002 8 4 no 0.101 0 0
2 9 PRO QB 73 no 100.0 99.9 0.866 0.866 0.000 10 4 no 0.098 0 0
2 9 PRO QD 75 no 85.0 99.0 0.113 0.114 0.001 10 5 no 0.096 0 0
2 9 PRO QG 123 no 100.0 100.0 0.567 0.567 0.000 7 4 no 0.023 0 0
2 10 ASN QB 142 no 0.0 0.0 0.000 0.001 0.001 5 0 no 0.074 0 0
2 11 ASN QB 55 no 10.0 86.8 0.004 0.005 0.001 11 0 no 0.100 0 0
2 13 HIS QB 95 no 20.0 100.0 0.076 0.076 0.000 8 2 no 0.016 0 0
2 14 GLU QB 153 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.099 0 0
2 14 GLU QG 157 no 5.0 99.8 0.148 0.149 0.000 4 1 no 0.058 0 0
2 15 GLN QB 87 no 95.0 99.8 0.402 0.403 0.001 9 5 no 0.090 0 0
2 15 GLN QG 162 no 100.0 99.9 0.352 0.353 0.000 4 2 no 0.087 0 0
2 16 LEU QB 97 no 100.0 100.0 0.284 0.284 0.000 8 3 no 0.000 0 0
2 16 LEU QD 10 no 100.0 100.0 2.398 2.398 0.000 21 8 no 0.000 0 0
2 17 LEU QB 77 no 100.0 99.8 1.073 1.075 0.002 10 6 no 0.086 0 0
2 17 LEU QD 45 no 30.0 97.2 0.342 0.352 0.010 13 9 no 0.174 0 0
2 18 ARG QB 86 no 85.0 85.9 0.015 0.018 0.003 9 4 no 0.117 0 0
2 18 ARG QD 126 no 45.0 98.6 0.075 0.076 0.001 7 5 no 0.117 0 0
2 18 ARG QG 140 no 35.0 99.9 0.278 0.278 0.000 6 5 no 0.058 0 0
2 19 LYS QB 110 no 100.0 0.0 0.000 0.003 0.003 7 1 no 0.101 0 0
2 19 LYS QD 183 no 50.0 98.1 0.023 0.023 0.000 3 2 no 0.061 0 0
2 19 LYS QE 196 no 65.0 99.7 0.134 0.135 0.000 2 1 no 0.082 0 0
2 19 LYS QG 161 no 30.0 87.0 0.018 0.020 0.003 4 2 no 0.148 0 0
2 20 SER QB 134 no 95.0 98.9 0.070 0.070 0.001 6 2 no 0.057 0 0
2 21 GLU QB 70 no 95.0 98.5 0.409 0.415 0.006 10 3 no 0.075 0 0
2 21 GLU QG 68 no 60.0 99.0 0.121 0.122 0.001 10 2 no 0.093 0 0
2 23 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.055 0 0
2 23 GLN QG 125 no 30.0 98.7 0.061 0.062 0.001 7 5 no 0.087 0 0
2 25 LYS QB 11 no 100.0 98.6 0.069 0.070 0.001 20 10 no 0.092 0 0
2 25 LYS QD 13 no 100.0 99.8 0.547 0.548 0.001 19 15 no 0.117 0 0
2 25 LYS QE 81 no 95.0 98.3 0.136 0.138 0.002 10 8 no 0.122 0 0
2 25 LYS QG 5 no 100.0 99.1 0.949 0.958 0.008 29 19 no 0.122 0 0
2 26 LYS QB 122 no 85.0 99.8 0.549 0.550 0.001 7 4 no 0.121 0 0
2 26 LYS QD 138 no 30.0 86.8 0.014 0.017 0.002 6 4 no 0.108 0 0
2 26 LYS QE 186 no 15.0 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 26 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 27 GLU QB 51 no 100.0 20.8 0.000 0.000 0.000 12 5 no 0.051 0 0
2 27 GLU QG 50 no 35.0 96.8 0.062 0.064 0.002 12 4 no 0.121 0 0
2 28 LYS QB 12 no 100.0 99.8 0.933 0.936 0.002 19 8 no 0.078 0 0
2 28 LYS QE 124 no 85.0 99.8 1.111 1.113 0.002 7 5 no 0.068 0 0
2 28 LYS QG 115 no 80.0 99.8 0.640 0.641 0.001 7 3 no 0.117 0 0
2 29 LEU QB 25 no 100.0 99.5 0.016 0.016 0.000 16 6 no 0.029 0 0
2 29 LEU QD 4 no 100.0 100.0 1.522 1.523 0.001 30 14 no 0.063 0 0
2 30 ASN QB 160 no 10.0 100.0 0.003 0.003 0.000 4 2 no 0.000 0 0
2 32 TRP QB 22 no 100.0 99.8 0.664 0.665 0.001 16 3 no 0.068 0 0
2 33 SER QB 76 no 90.0 99.9 4.211 4.215 0.003 10 6 no 0.117 0 0
2 34 GLU QB 109 no 100.0 99.8 0.022 0.022 0.000 7 1 no 0.028 0 0
2 34 GLU QG 147 no 100.0 100.0 1.431 1.431 0.000 5 1 no 0.000 0 0
2 35 ASP QB 172 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
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