USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 ASN : amide:sc= 1.53 K(o=1.9,f=-7.4!) USER MOD Set 1.2: A 24 THR OG1 : rot -46:sc= 0.356 USER MOD Set 2.1: A 14 ASN : amide:sc= 0.265 K(o=0.3,f=-11!) USER MOD Set 2.2: A 16 THR OG1 : rot 86:sc= 0.036 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -32:sc= 1.1 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0.811 K(o=0.81,f=-3.4!) USER MOD Single : A 25 ASN : amide:sc= 0.381 X(o=0.38,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 1.96 K(o=2,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -6.084 -3.951 1.381 1.00 0.00 N ATOM 80 CA TRP A 6 -4.903 -3.131 1.127 1.00 0.00 C ATOM 81 C TRP A 6 -4.224 -2.663 2.420 1.00 0.00 C ATOM 82 O TRP A 6 -4.879 -2.241 3.372 1.00 0.00 O ATOM 83 CB TRP A 6 -5.351 -1.937 0.324 1.00 0.00 C ATOM 84 CG TRP A 6 -5.780 -2.248 -1.061 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.032 -2.290 -1.540 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.918 -2.341 -2.212 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.999 -2.424 -2.907 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.709 -2.525 -3.379 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.534 -2.221 -2.368 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.139 -2.661 -4.653 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.965 -2.286 -3.638 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.745 -2.533 -4.782 1.00 0.00 C ATOM 0 HA TRP A 6 -4.166 -3.727 0.589 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.177 -1.454 0.846 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.534 -1.216 0.284 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.929 -2.228 -0.942 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.829 -2.446 -3.500 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.905 -2.078 -1.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.757 -2.860 -5.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.900 -2.143 -3.747 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.277 -2.624 -5.751 1.00 0.00 H new ATOM 103 N GLU A 7 -2.890 -2.681 2.407 1.00 0.00 N ATOM 104 CA GLU A 7 -2.026 -2.380 3.552 1.00 0.00 C ATOM 105 C GLU A 7 -0.740 -1.662 3.105 1.00 0.00 C ATOM 106 O GLU A 7 -0.192 -1.984 2.049 1.00 0.00 O ATOM 107 CB GLU A 7 -1.693 -3.724 4.202 1.00 0.00 C ATOM 108 CG GLU A 7 -0.944 -3.619 5.531 1.00 0.00 C ATOM 109 CD GLU A 7 -0.628 -5.036 6.000 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.386 -5.581 5.493 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.453 -5.599 6.751 1.00 0.00 O ATOM 0 H GLU A 7 -2.361 -2.914 1.567 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.528 -1.712 4.252 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.620 -4.274 4.365 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.092 -4.310 3.507 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.026 -3.044 5.408 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.551 -3.098 6.271 1.00 0.00 H new ATOM 118 N LYS A 8 -0.245 -0.695 3.897 1.00 0.00 N ATOM 119 CA LYS A 8 0.959 0.083 3.559 1.00 0.00 C ATOM 120 C LYS A 8 2.203 -0.804 3.471 1.00 0.00 C ATOM 121 O LYS A 8 2.373 -1.769 4.219 1.00 0.00 O ATOM 122 CB LYS A 8 1.150 1.234 4.557 1.00 0.00 C ATOM 123 CG LYS A 8 2.182 2.279 4.086 1.00 0.00 C ATOM 124 CD LYS A 8 2.212 3.508 5.012 1.00 0.00 C ATOM 125 CE LYS A 8 1.000 4.395 4.710 1.00 0.00 C ATOM 126 NZ LYS A 8 0.851 5.551 5.620 1.00 0.00 N ATOM 0 H LYS A 8 -0.667 -0.431 4.787 1.00 0.00 H new ATOM 0 HA LYS A 8 0.815 0.515 2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.192 1.727 4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.467 0.826 5.517 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.172 1.824 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.943 2.594 3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.196 3.193 6.055 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.135 4.069 4.862 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.078 4.761 3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.097 3.787 4.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.010 6.099 5.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.744 5.212 6.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.694 6.156 5.554 1.00 0.00 H new ATOM 140 N ARG A 9 3.097 -0.467 2.543 1.00 0.00 N ATOM 141 CA ARG A 9 4.235 -1.303 2.161 1.00 0.00 C ATOM 142 C ARG A 9 5.430 -0.422 1.779 1.00 0.00 C ATOM 143 O ARG A 9 5.240 0.719 1.366 1.00 0.00 O ATOM 144 CB ARG A 9 3.728 -2.205 1.011 1.00 0.00 C ATOM 145 CG ARG A 9 4.525 -3.491 0.773 1.00 0.00 C ATOM 146 CD ARG A 9 4.471 -4.494 1.942 1.00 0.00 C ATOM 147 NE ARG A 9 3.205 -5.251 2.029 1.00 0.00 N ATOM 148 CZ ARG A 9 2.383 -5.332 3.073 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.321 -4.466 4.050 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.558 -6.339 3.209 1.00 0.00 N ATOM 0 H ARG A 9 3.050 0.411 2.026 1.00 0.00 H new ATOM 0 HA ARG A 9 4.598 -1.930 2.975 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.692 -2.474 1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.730 -1.623 0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.147 -3.978 -0.126 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.566 -3.230 0.581 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.297 -5.198 1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.624 -3.955 2.877 1.00 0.00 H new ATOM 0 HE ARG A 9 2.930 -5.770 1.195 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.934 -3.651 4.049 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.659 -4.605 4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.537 -7.080 2.508 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.936 -6.383 4.016 1.00 0.00 H new ATOM 164 N MET A 10 6.658 -0.933 1.929 1.00 0.00 N ATOM 165 CA MET A 10 7.884 -0.149 1.725 1.00 0.00 C ATOM 166 C MET A 10 8.908 -0.901 0.869 1.00 0.00 C ATOM 167 O MET A 10 9.280 -2.041 1.168 1.00 0.00 O ATOM 168 CB MET A 10 8.495 0.238 3.081 1.00 0.00 C ATOM 169 CG MET A 10 9.652 1.239 2.925 1.00 0.00 C ATOM 170 SD MET A 10 10.774 1.321 4.344 1.00 0.00 S ATOM 171 CE MET A 10 9.726 2.216 5.522 1.00 0.00 C ATOM 0 H MET A 10 6.831 -1.902 2.195 1.00 0.00 H new ATOM 0 HA MET A 10 7.612 0.757 1.183 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.723 0.672 3.716 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.856 -0.658 3.585 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.228 0.974 2.038 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.236 2.231 2.750 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.267 2.354 6.458 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.463 3.190 5.108 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.817 1.644 5.708 1.00 0.00 H new ATOM 181 N PHE A 11 9.410 -0.214 -0.155 1.00 0.00 N ATOM 182 CA PHE A 11 10.480 -0.657 -1.032 1.00 0.00 C ATOM 183 C PHE A 11 11.841 -0.585 -0.336 1.00 0.00 C ATOM 184 O PHE A 11 12.500 0.459 -0.279 1.00 0.00 O ATOM 185 CB PHE A 11 10.456 0.204 -2.289 1.00 0.00 C ATOM 186 CG PHE A 11 9.214 0.007 -3.126 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.019 -1.213 -3.801 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.273 1.046 -3.258 1.00 0.00 C ATOM 189 CE1 PHE A 11 7.917 -1.373 -4.658 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.211 0.907 -4.163 1.00 0.00 C ATOM 191 CZ PHE A 11 7.032 -0.302 -4.856 1.00 0.00 C ATOM 0 H PHE A 11 9.061 0.712 -0.404 1.00 0.00 H new ATOM 0 HA PHE A 11 10.324 -1.702 -1.298 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.530 1.253 -2.003 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.333 -0.025 -2.894 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.716 -2.026 -3.660 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.369 1.944 -2.666 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.752 -2.314 -5.161 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.531 1.729 -4.327 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.208 -0.408 -5.546 1.00 0.00 H new ATOM 201 N ARG A 12 12.269 -1.727 0.210 1.00 0.00 N ATOM 202 CA ARG A 12 13.607 -1.857 0.789 1.00 0.00 C ATOM 203 C ARG A 12 14.674 -1.574 -0.281 1.00 0.00 C ATOM 204 O ARG A 12 14.425 -1.689 -1.479 1.00 0.00 O ATOM 205 CB ARG A 12 13.775 -3.239 1.444 1.00 0.00 C ATOM 206 CG ARG A 12 12.636 -3.653 2.401 1.00 0.00 C ATOM 207 CD ARG A 12 12.183 -2.544 3.370 1.00 0.00 C ATOM 208 NE ARG A 12 11.397 -3.083 4.494 1.00 0.00 N ATOM 209 CZ ARG A 12 10.170 -3.591 4.476 1.00 0.00 C ATOM 210 NH1 ARG A 12 9.392 -3.576 3.419 1.00 0.00 N ATOM 211 NH2 ARG A 12 9.692 -4.150 5.564 1.00 0.00 N ATOM 0 H ARG A 12 11.706 -2.576 0.263 1.00 0.00 H new ATOM 0 HA ARG A 12 13.738 -1.116 1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.858 -3.989 0.657 1.00 0.00 H new ATOM 0 HB3 ARG A 12 14.715 -3.250 1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.779 -3.973 1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.962 -4.516 2.982 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.057 -2.020 3.757 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.586 -1.810 2.828 1.00 0.00 H new ATOM 0 HE ARG A 12 11.855 -3.063 5.405 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.722 -3.158 2.549 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.458 -3.983 3.467 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.262 -4.190 6.409 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.751 -4.544 5.564 1.00 0.00 H new ATOM 225 N SER A 13 15.862 -1.162 0.163 1.00 0.00 N ATOM 226 CA SER A 13 16.957 -0.638 -0.667 1.00 0.00 C ATOM 227 C SER A 13 16.703 0.706 -1.386 1.00 0.00 C ATOM 228 O SER A 13 17.652 1.198 -1.999 1.00 0.00 O ATOM 229 CB SER A 13 17.489 -1.699 -1.643 1.00 0.00 C ATOM 230 OG SER A 13 18.701 -1.235 -2.200 1.00 0.00 O ATOM 0 H SER A 13 16.102 -1.184 1.154 1.00 0.00 H new ATOM 0 HA SER A 13 17.727 -0.396 0.066 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.649 -2.644 -1.123 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.759 -1.888 -2.430 1.00 0.00 H new ATOM 0 HG SER A 13 18.676 -0.258 -2.270 1.00 0.00 H new ATOM 236 N ASN A 14 15.502 1.313 -1.334 1.00 0.00 N ATOM 237 CA ASN A 14 15.316 2.695 -1.820 1.00 0.00 C ATOM 238 C ASN A 14 14.463 3.585 -0.892 1.00 0.00 C ATOM 239 O ASN A 14 14.571 4.807 -0.964 1.00 0.00 O ATOM 240 CB ASN A 14 14.882 2.726 -3.305 1.00 0.00 C ATOM 241 CG ASN A 14 13.392 2.571 -3.605 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.556 2.585 -2.708 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.074 2.462 -4.895 1.00 0.00 N ATOM 0 H ASN A 14 14.657 0.876 -0.966 1.00 0.00 H new ATOM 0 HA ASN A 14 16.298 3.166 -1.780 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.215 3.671 -3.734 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.415 1.933 -3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.096 2.385 -5.174 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.809 2.455 -5.603 1.00 0.00 H new ATOM 249 N GLY A 15 13.649 2.996 -0.008 1.00 0.00 N ATOM 250 CA GLY A 15 12.903 3.703 1.037 1.00 0.00 C ATOM 251 C GLY A 15 11.564 4.279 0.570 1.00 0.00 C ATOM 252 O GLY A 15 10.882 4.934 1.354 1.00 0.00 O ATOM 0 H GLY A 15 13.488 1.989 -0.000 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.722 3.018 1.865 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.520 4.514 1.423 1.00 0.00 H new ATOM 256 N THR A 16 11.172 4.039 -0.689 1.00 0.00 N ATOM 257 CA THR A 16 9.843 4.416 -1.192 1.00 0.00 C ATOM 258 C THR A 16 8.760 3.602 -0.473 1.00 0.00 C ATOM 259 O THR A 16 9.007 2.516 0.049 1.00 0.00 O ATOM 260 CB THR A 16 9.798 4.249 -2.720 1.00 0.00 C ATOM 261 OG1 THR A 16 10.789 5.089 -3.259 1.00 0.00 O ATOM 262 CG2 THR A 16 8.471 4.612 -3.402 1.00 0.00 C ATOM 0 H THR A 16 11.762 3.581 -1.383 1.00 0.00 H new ATOM 0 HA THR A 16 9.645 5.466 -0.978 1.00 0.00 H new ATOM 0 HB THR A 16 9.945 3.185 -2.908 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.647 4.617 -3.271 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.559 4.454 -4.477 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.674 3.981 -3.007 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.236 5.658 -3.207 1.00 0.00 H new ATOM 270 N VAL A 17 7.532 4.115 -0.479 1.00 0.00 N ATOM 271 CA VAL A 17 6.375 3.583 0.245 1.00 0.00 C ATOM 272 C VAL A 17 5.181 3.585 -0.697 1.00 0.00 C ATOM 273 O VAL A 17 4.999 4.512 -1.490 1.00 0.00 O ATOM 274 CB VAL A 17 6.080 4.395 1.525 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.698 4.133 2.145 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.106 4.059 2.613 1.00 0.00 C ATOM 0 H VAL A 17 7.303 4.953 -1.014 1.00 0.00 H new ATOM 0 HA VAL A 17 6.588 2.565 0.571 1.00 0.00 H new ATOM 0 HB VAL A 17 6.124 5.435 1.202 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.578 4.745 3.039 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.921 4.388 1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.613 3.080 2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.887 4.638 3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.054 2.995 2.846 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.107 4.305 2.258 1.00 0.00 H new ATOM 286 N TYR A 18 4.363 2.548 -0.573 1.00 0.00 N ATOM 287 CA TYR A 18 3.232 2.210 -1.431 1.00 0.00 C ATOM 288 C TYR A 18 2.224 1.390 -0.617 1.00 0.00 C ATOM 289 O TYR A 18 2.296 1.362 0.614 1.00 0.00 O ATOM 290 CB TYR A 18 3.747 1.495 -2.696 1.00 0.00 C ATOM 291 CG TYR A 18 4.261 0.074 -2.539 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.449 -0.180 -1.824 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.592 -0.986 -3.187 1.00 0.00 C ATOM 294 CE1 TYR A 18 5.976 -1.481 -1.761 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.113 -2.293 -3.119 1.00 0.00 C ATOM 296 CZ TYR A 18 5.314 -2.539 -2.415 1.00 0.00 C ATOM 297 OH TYR A 18 5.841 -3.793 -2.362 1.00 0.00 O ATOM 0 H TYR A 18 4.480 1.873 0.183 1.00 0.00 H new ATOM 0 HA TYR A 18 2.708 3.101 -1.777 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.939 1.481 -3.427 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.550 2.098 -3.120 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.957 0.630 -1.322 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.681 -0.795 -3.735 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.887 -1.670 -1.212 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.595 -3.107 -3.605 1.00 0.00 H new ATOM 0 HH TYR A 18 5.267 -4.411 -2.861 1.00 0.00 H new ATOM 307 N TYR A 19 1.267 0.747 -1.282 1.00 0.00 N ATOM 308 CA TYR A 19 0.290 -0.132 -0.668 1.00 0.00 C ATOM 309 C TYR A 19 0.203 -1.443 -1.432 1.00 0.00 C ATOM 310 O TYR A 19 0.419 -1.502 -2.643 1.00 0.00 O ATOM 311 CB TYR A 19 -1.075 0.556 -0.631 1.00 0.00 C ATOM 312 CG TYR A 19 -1.424 1.114 0.727 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.800 2.280 1.188 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.411 0.488 1.506 1.00 0.00 C ATOM 315 CE1 TYR A 19 -1.206 2.850 2.407 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.824 1.046 2.724 1.00 0.00 C ATOM 317 CZ TYR A 19 -2.227 2.238 3.174 1.00 0.00 C ATOM 318 OH TYR A 19 -2.658 2.782 4.338 1.00 0.00 O ATOM 0 H TYR A 19 1.151 0.829 -2.292 1.00 0.00 H new ATOM 0 HA TYR A 19 0.603 -0.351 0.353 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.087 1.364 -1.362 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.842 -0.157 -0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.011 2.739 0.610 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.857 -0.434 1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.738 3.757 2.760 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.593 0.566 3.311 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.364 2.220 4.720 1.00 0.00 H new ATOM 328 N PHE A 20 -0.166 -2.485 -0.696 1.00 0.00 N ATOM 329 CA PHE A 20 -0.194 -3.862 -1.144 1.00 0.00 C ATOM 330 C PHE A 20 -1.462 -4.530 -0.632 1.00 0.00 C ATOM 331 O PHE A 20 -1.765 -4.472 0.559 1.00 0.00 O ATOM 332 CB PHE A 20 1.056 -4.540 -0.596 1.00 0.00 C ATOM 333 CG PHE A 20 1.262 -5.963 -1.068 1.00 0.00 C ATOM 334 CD1 PHE A 20 1.980 -6.207 -2.253 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.734 -7.041 -0.332 1.00 0.00 C ATOM 336 CE1 PHE A 20 2.151 -7.526 -2.713 1.00 0.00 C ATOM 337 CE2 PHE A 20 0.929 -8.361 -0.780 1.00 0.00 C ATOM 338 CZ PHE A 20 1.629 -8.601 -1.975 1.00 0.00 C ATOM 0 H PHE A 20 -0.467 -2.382 0.273 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.201 -3.934 -2.232 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.927 -3.948 -0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.007 -4.536 0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.400 -5.382 -2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.180 -6.855 0.576 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.684 -7.712 -3.634 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.541 -9.189 -0.206 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.766 -9.613 -2.326 1.00 0.00 H new ATOM 348 N ASN A 21 -2.218 -5.140 -1.537 1.00 0.00 N ATOM 349 CA ASN A 21 -3.405 -5.895 -1.190 1.00 0.00 C ATOM 350 C ASN A 21 -3.018 -7.332 -0.847 1.00 0.00 C ATOM 351 O ASN A 21 -2.924 -8.162 -1.744 1.00 0.00 O ATOM 352 CB ASN A 21 -4.412 -5.818 -2.338 1.00 0.00 C ATOM 353 CG ASN A 21 -5.745 -6.385 -1.905 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.888 -7.594 -1.814 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.735 -5.559 -1.634 1.00 0.00 N ATOM 0 H ASN A 21 -2.019 -5.122 -2.537 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.882 -5.469 -0.307 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.535 -4.782 -2.654 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.036 -6.371 -3.199 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.641 -5.927 -1.342 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.596 -4.552 -1.716 1.00 0.00 H new ATOM 362 N HIS A 22 -2.805 -7.661 0.429 1.00 0.00 N ATOM 363 CA HIS A 22 -2.418 -9.036 0.793 1.00 0.00 C ATOM 364 C HIS A 22 -3.560 -10.061 0.710 1.00 0.00 C ATOM 365 O HIS A 22 -3.329 -11.247 0.934 1.00 0.00 O ATOM 366 CB HIS A 22 -1.685 -9.060 2.137 1.00 0.00 C ATOM 367 CG HIS A 22 -2.424 -8.475 3.309 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.346 -9.145 4.110 1.00 0.00 N ATOM 369 CD2 HIS A 22 -2.105 -7.285 3.889 1.00 0.00 C ATOM 370 CE1 HIS A 22 -3.540 -8.352 5.176 1.00 0.00 C ATOM 371 NE2 HIS A 22 -2.792 -7.238 5.078 1.00 0.00 N ATOM 0 H HIS A 22 -2.890 -7.016 1.214 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.718 -9.368 0.027 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.435 -10.095 2.372 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.744 -8.522 2.023 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.444 -6.529 3.493 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.204 -8.577 5.998 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.743 -6.488 5.767 1.00 0.00 H new ATOM 379 N ILE A 23 -4.766 -9.634 0.315 1.00 0.00 N ATOM 380 CA ILE A 23 -5.899 -10.520 0.037 1.00 0.00 C ATOM 381 C ILE A 23 -5.861 -11.040 -1.419 1.00 0.00 C ATOM 382 O ILE A 23 -6.343 -12.136 -1.694 1.00 0.00 O ATOM 383 CB ILE A 23 -7.185 -9.747 0.425 1.00 0.00 C ATOM 384 CG1 ILE A 23 -7.320 -9.748 1.969 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.450 -10.276 -0.254 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.612 -9.134 2.531 1.00 0.00 C ATOM 0 H ILE A 23 -4.983 -8.647 0.178 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.861 -11.432 0.633 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.083 -8.725 0.060 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.248 -10.777 2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.472 -9.208 2.389 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.309 -9.686 0.066 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.341 -10.201 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.603 -11.319 0.024 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.597 -9.189 3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.684 -8.091 2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.472 -9.686 2.151 1.00 0.00 H new ATOM 398 N THR A 24 -5.264 -10.276 -2.344 1.00 0.00 N ATOM 399 CA THR A 24 -5.163 -10.582 -3.790 1.00 0.00 C ATOM 400 C THR A 24 -3.729 -10.697 -4.327 1.00 0.00 C ATOM 401 O THR A 24 -3.510 -11.378 -5.327 1.00 0.00 O ATOM 402 CB THR A 24 -5.877 -9.508 -4.624 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.298 -8.257 -4.347 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.371 -9.385 -4.328 1.00 0.00 C ATOM 0 H THR A 24 -4.818 -9.391 -2.103 1.00 0.00 H new ATOM 0 HA THR A 24 -5.635 -11.560 -3.888 1.00 0.00 H new ATOM 0 HB THR A 24 -5.764 -9.810 -5.665 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.191 -8.153 -3.378 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.803 -8.606 -4.956 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.863 -10.335 -4.537 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.514 -9.126 -3.279 1.00 0.00 H new ATOM 412 N ASN A 25 -2.770 -10.054 -3.650 1.00 0.00 N ATOM 413 CA ASN A 25 -1.353 -9.784 -3.970 1.00 0.00 C ATOM 414 C ASN A 25 -1.114 -8.519 -4.832 1.00 0.00 C ATOM 415 O ASN A 25 0.013 -8.304 -5.282 1.00 0.00 O ATOM 416 CB ASN A 25 -0.624 -11.015 -4.549 1.00 0.00 C ATOM 417 CG ASN A 25 -0.730 -12.246 -3.667 1.00 0.00 C ATOM 418 OD1 ASN A 25 0.067 -12.459 -2.768 1.00 0.00 O ATOM 419 ND2 ASN A 25 -1.717 -13.084 -3.915 1.00 0.00 N ATOM 0 H ASN A 25 -2.997 -9.655 -2.739 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.903 -9.562 -3.002 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.037 -11.244 -5.532 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.428 -10.770 -4.694 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.824 -13.927 -3.351 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.374 -12.889 -4.671 1.00 0.00 H new ATOM 426 N ALA A 26 -2.131 -7.681 -5.083 1.00 0.00 N ATOM 427 CA ALA A 26 -1.965 -6.444 -5.861 1.00 0.00 C ATOM 428 C ALA A 26 -1.099 -5.367 -5.158 1.00 0.00 C ATOM 429 O ALA A 26 -0.876 -5.422 -3.950 1.00 0.00 O ATOM 430 CB ALA A 26 -3.355 -5.885 -6.187 1.00 0.00 C ATOM 0 H ALA A 26 -3.084 -7.839 -4.756 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.421 -6.701 -6.770 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.251 -4.966 -6.764 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.915 -6.618 -6.768 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.888 -5.673 -5.260 1.00 0.00 H new ATOM 436 N SER A 27 -0.685 -4.331 -5.900 1.00 0.00 N ATOM 437 CA SER A 27 0.048 -3.151 -5.406 1.00 0.00 C ATOM 438 C SER A 27 -0.444 -1.868 -6.080 1.00 0.00 C ATOM 439 O SER A 27 -0.698 -1.877 -7.284 1.00 0.00 O ATOM 440 CB SER A 27 1.546 -3.276 -5.673 1.00 0.00 C ATOM 441 OG SER A 27 1.796 -3.586 -7.031 1.00 0.00 O ATOM 0 H SER A 27 -0.858 -4.288 -6.904 1.00 0.00 H new ATOM 0 HA SER A 27 -0.136 -3.101 -4.333 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.044 -2.342 -5.412 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.969 -4.052 -5.035 1.00 0.00 H new ATOM 0 HG SER A 27 2.762 -3.659 -7.177 1.00 0.00 H new ATOM 447 N GLN A 28 -0.490 -0.763 -5.327 1.00 0.00 N ATOM 448 CA GLN A 28 -0.751 0.590 -5.829 1.00 0.00 C ATOM 449 C GLN A 28 0.106 1.565 -5.015 1.00 0.00 C ATOM 450 O GLN A 28 0.469 1.265 -3.880 1.00 0.00 O ATOM 451 CB GLN A 28 -2.253 0.956 -5.704 1.00 0.00 C ATOM 452 CG GLN A 28 -2.897 1.550 -6.974 1.00 0.00 C ATOM 453 CD GLN A 28 -2.259 2.846 -7.485 1.00 0.00 C ATOM 454 OE1 GLN A 28 -1.090 2.890 -7.839 1.00 0.00 O ATOM 455 NE2 GLN A 28 -2.962 3.959 -7.540 1.00 0.00 N ATOM 0 H GLN A 28 -0.342 -0.787 -4.318 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.495 0.646 -6.887 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.806 0.060 -5.422 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.369 1.671 -4.890 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.852 0.804 -7.768 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.952 1.738 -6.773 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.941 3.959 -7.252 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.528 4.821 -7.870 1.00 0.00 H new ATOM 464 N PHE A 29 0.436 2.732 -5.571 1.00 0.00 N ATOM 465 CA PHE A 29 1.175 3.767 -4.848 1.00 0.00 C ATOM 466 C PHE A 29 0.235 4.737 -4.113 1.00 0.00 C ATOM 467 O PHE A 29 0.687 5.390 -3.172 1.00 0.00 O ATOM 468 CB PHE A 29 2.192 4.459 -5.767 1.00 0.00 C ATOM 469 CG PHE A 29 3.469 3.680 -6.095 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.501 2.269 -6.200 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.657 4.403 -6.346 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.665 1.615 -6.637 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.832 3.742 -6.749 1.00 0.00 C ATOM 474 CZ PHE A 29 5.829 2.348 -6.918 1.00 0.00 C ATOM 0 H PHE A 29 0.200 2.985 -6.530 1.00 0.00 H new ATOM 0 HA PHE A 29 1.757 3.288 -4.060 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.692 4.702 -6.705 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.480 5.403 -5.305 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.625 1.692 -5.943 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.663 5.476 -6.227 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.664 0.542 -6.758 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.735 4.306 -6.928 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.719 1.842 -7.263 1.00 0.00 H new ATOM 484 N GLU A 30 -1.051 4.839 -4.483 1.00 0.00 N ATOM 485 CA GLU A 30 -2.014 5.578 -3.652 1.00 0.00 C ATOM 486 C GLU A 30 -2.305 4.773 -2.372 1.00 0.00 C ATOM 487 O GLU A 30 -2.154 3.552 -2.348 1.00 0.00 O ATOM 488 CB GLU A 30 -3.310 5.897 -4.410 1.00 0.00 C ATOM 489 CG GLU A 30 -4.267 4.705 -4.497 1.00 0.00 C ATOM 490 CD GLU A 30 -5.464 5.009 -5.391 1.00 0.00 C ATOM 491 OE1 GLU A 30 -6.477 5.512 -4.846 1.00 0.00 O ATOM 492 OE2 GLU A 30 -5.371 4.670 -6.592 1.00 0.00 O ATOM 0 H GLU A 30 -1.442 4.430 -5.332 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.570 6.537 -3.385 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.817 6.726 -3.917 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.061 6.229 -5.418 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.734 3.837 -4.885 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.616 4.444 -3.498 1.00 0.00 H new ATOM 499 N ARG A 31 -2.656 5.466 -1.284 1.00 0.00 N ATOM 500 CA ARG A 31 -2.987 4.856 0.010 1.00 0.00 C ATOM 501 C ARG A 31 -4.473 4.502 0.273 1.00 0.00 C ATOM 502 O ARG A 31 -5.193 5.399 0.711 1.00 0.00 O ATOM 503 CB ARG A 31 -2.394 5.721 1.140 1.00 0.00 C ATOM 504 CG ARG A 31 -0.856 5.837 1.106 1.00 0.00 C ATOM 505 CD ARG A 31 -0.302 7.034 0.330 1.00 0.00 C ATOM 506 NE ARG A 31 0.719 6.619 -0.654 1.00 0.00 N ATOM 507 CZ ARG A 31 2.030 6.485 -0.504 1.00 0.00 C ATOM 508 NH1 ARG A 31 2.668 6.839 0.586 1.00 0.00 N ATOM 509 NH2 ARG A 31 2.709 5.962 -1.492 1.00 0.00 N ATOM 0 H ARG A 31 -2.719 6.484 -1.277 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.527 3.868 -0.018 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.824 6.721 1.081 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.694 5.301 2.100 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.490 5.891 2.131 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.450 4.924 0.670 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.117 7.544 -0.184 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.133 7.750 1.027 1.00 0.00 H new ATOM 0 HE ARG A 31 0.363 6.404 -1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.154 7.239 1.371 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.678 6.714 0.649 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.229 5.672 -2.344 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.719 5.844 -1.411 1.00 0.00 H new