USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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 30 TYR OH : rot 150:sc= 0.47 USER MOD Set 1.2: A 42 ASN :FLIP amide:sc= -9.66! C(o=-11!,f=-9.2!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= 0.284 (180deg=-0.00487) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.161 USER MOD Single : A 33 HIS : no HD1:sc= 0.472 K(o=0.47,f=-2.5!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.865 K(o=0.87,f=-0.056) USER MOD Single : A 40 TYR OH : rot -3:sc= 0.00411 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.343 6.030 -6.083 1.00 0.00 N ATOM 98 CA SER A 10 7.094 7.453 -5.889 1.00 0.00 C ATOM 99 C SER A 10 5.651 7.699 -5.458 1.00 0.00 C ATOM 100 O SER A 10 4.856 6.765 -5.358 1.00 0.00 O ATOM 101 CB SER A 10 7.391 8.225 -7.176 1.00 0.00 C ATOM 102 OG SER A 10 8.785 8.424 -7.341 1.00 0.00 O ATOM 0 HA SER A 10 7.757 7.807 -5.099 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.995 7.678 -8.032 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.883 9.189 -7.151 1.00 0.00 H new ATOM 0 HG SER A 10 8.949 8.918 -8.171 1.00 0.00 H new ATOM 108 N GLU A 11 5.323 8.961 -5.204 1.00 0.00 N ATOM 109 CA GLU A 11 3.976 9.329 -4.782 1.00 0.00 C ATOM 110 C GLU A 11 2.934 8.438 -5.450 1.00 0.00 C ATOM 111 O GLU A 11 2.048 7.895 -4.789 1.00 0.00 O ATOM 112 CB GLU A 11 3.697 10.797 -5.114 1.00 0.00 C ATOM 113 CG GLU A 11 4.060 11.177 -6.540 1.00 0.00 C ATOM 114 CD GLU A 11 4.012 12.675 -6.774 1.00 0.00 C ATOM 115 OE1 GLU A 11 4.823 13.397 -6.157 1.00 0.00 O ATOM 116 OE2 GLU A 11 3.165 13.124 -7.574 1.00 0.00 O ATOM 0 H GLU A 11 5.970 9.746 -5.283 1.00 0.00 H new ATOM 0 HA GLU A 11 3.910 9.189 -3.703 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.639 11.003 -4.950 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.256 11.430 -4.425 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.061 10.809 -6.767 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.375 10.683 -7.229 1.00 0.00 H new ATOM 123 N LEU A 12 3.046 8.291 -6.766 1.00 0.00 N ATOM 124 CA LEU A 12 2.113 7.465 -7.526 1.00 0.00 C ATOM 125 C LEU A 12 0.695 8.019 -7.433 1.00 0.00 C ATOM 126 O LEU A 12 -0.274 7.263 -7.382 1.00 0.00 O ATOM 127 CB LEU A 12 2.145 6.024 -7.015 1.00 0.00 C ATOM 128 CG LEU A 12 3.427 5.240 -7.296 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.670 4.206 -6.207 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.357 4.572 -8.661 1.00 0.00 C ATOM 0 H LEU A 12 3.773 8.733 -7.329 1.00 0.00 H new ATOM 0 HA LEU A 12 2.421 7.480 -8.572 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.980 6.038 -5.938 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.308 5.484 -7.458 1.00 0.00 H new ATOM 0 HG LEU A 12 4.263 5.939 -7.299 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.587 3.658 -6.424 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.766 4.708 -5.244 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.831 3.511 -6.172 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.278 4.019 -8.843 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.511 3.886 -8.687 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.232 5.332 -9.432 1.00 0.00 H new ATOM 142 N GLU A 13 0.583 9.344 -7.413 1.00 0.00 N ATOM 143 CA GLU A 13 -0.718 9.998 -7.328 1.00 0.00 C ATOM 144 C GLU A 13 -1.409 9.663 -6.010 1.00 0.00 C ATOM 145 O GLU A 13 -2.541 9.177 -5.995 1.00 0.00 O ATOM 146 CB GLU A 13 -1.603 9.577 -8.502 1.00 0.00 C ATOM 147 CG GLU A 13 -1.438 10.452 -9.733 1.00 0.00 C ATOM 148 CD GLU A 13 -1.845 11.892 -9.485 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.657 12.129 -8.566 1.00 0.00 O ATOM 150 OE2 GLU A 13 -1.352 12.781 -10.210 1.00 0.00 O ATOM 0 H GLU A 13 1.376 9.984 -7.454 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.558 11.075 -7.372 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.374 8.545 -8.767 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.646 9.601 -8.187 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.398 10.423 -10.058 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.037 10.044 -10.547 1.00 0.00 H new ATOM 157 N LEU A 14 -0.722 9.927 -4.904 1.00 0.00 N ATOM 158 CA LEU A 14 -1.269 9.654 -3.579 1.00 0.00 C ATOM 159 C LEU A 14 -2.676 10.226 -3.443 1.00 0.00 C ATOM 160 O LEU A 14 -3.035 11.217 -4.080 1.00 0.00 O ATOM 161 CB LEU A 14 -0.359 10.243 -2.499 1.00 0.00 C ATOM 162 CG LEU A 14 1.106 9.808 -2.545 1.00 0.00 C ATOM 163 CD1 LEU A 14 2.011 10.932 -2.065 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.317 8.555 -1.707 1.00 0.00 C ATOM 0 H LEU A 14 0.215 10.330 -4.898 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.323 8.573 -3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.397 11.330 -2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.766 9.976 -1.524 1.00 0.00 H new ATOM 0 HG LEU A 14 1.365 9.577 -3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.050 10.605 -2.104 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.880 11.803 -2.707 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.752 11.195 -1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.365 8.260 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.041 8.758 -0.672 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.696 7.748 -2.096 1.00 0.00 H new ATOM 176 N PRO A 15 -3.493 9.590 -2.590 1.00 0.00 N ATOM 177 CA PRO A 15 -4.874 10.020 -2.348 1.00 0.00 C ATOM 178 C PRO A 15 -4.945 11.339 -1.586 1.00 0.00 C ATOM 179 O PRO A 15 -4.972 12.413 -2.186 1.00 0.00 O ATOM 180 CB PRO A 15 -5.456 8.883 -1.504 1.00 0.00 C ATOM 181 CG PRO A 15 -4.278 8.268 -0.832 1.00 0.00 C ATOM 182 CD PRO A 15 -3.133 8.403 -1.797 1.00 0.00 C ATOM 0 HA PRO A 15 -5.414 10.199 -3.278 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.175 9.259 -0.776 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.981 8.157 -2.125 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.057 8.773 0.108 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.467 7.221 -0.595 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.184 8.539 -1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.029 7.517 -2.424 1.00 0.00 H new ATOM 190 N ALA A 16 -4.974 11.250 -0.260 1.00 0.00 N ATOM 191 CA ALA A 16 -5.039 12.437 0.584 1.00 0.00 C ATOM 192 C ALA A 16 -4.298 12.218 1.898 1.00 0.00 C ATOM 193 O ALA A 16 -4.435 11.173 2.532 1.00 0.00 O ATOM 194 CB ALA A 16 -6.489 12.816 0.850 1.00 0.00 C ATOM 0 H ALA A 16 -4.954 10.368 0.253 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.552 13.256 0.055 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.523 13.704 1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.990 13.024 -0.095 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.994 11.992 1.355 1.00 0.00 H new ATOM 200 N GLY A 17 -3.511 13.211 2.301 1.00 0.00 N ATOM 201 CA GLY A 17 -2.759 13.106 3.538 1.00 0.00 C ATOM 202 C GLY A 17 -1.465 12.334 3.366 1.00 0.00 C ATOM 203 O GLY A 17 -1.018 11.647 4.284 1.00 0.00 O ATOM 0 H GLY A 17 -3.381 14.086 1.793 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.535 14.106 3.910 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.374 12.615 4.293 1.00 0.00 H new ATOM 207 N TRP A 18 -0.864 12.447 2.187 1.00 0.00 N ATOM 208 CA TRP A 18 0.386 11.752 1.897 1.00 0.00 C ATOM 209 C TRP A 18 1.470 12.737 1.472 1.00 0.00 C ATOM 210 O TRP A 18 1.228 13.623 0.654 1.00 0.00 O ATOM 211 CB TRP A 18 0.170 10.707 0.801 1.00 0.00 C ATOM 212 CG TRP A 18 -0.675 9.550 1.242 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.018 9.395 1.048 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.233 8.388 1.951 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.437 8.207 1.594 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.361 7.570 2.154 1.00 0.00 C ATOM 217 CE3 TRP A 18 1.006 7.958 2.433 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.285 6.348 2.818 1.00 0.00 C ATOM 219 CZ3 TRP A 18 1.080 6.746 3.093 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.060 5.952 3.280 1.00 0.00 C ATOM 0 H TRP A 18 -1.221 13.012 1.417 1.00 0.00 H new ATOM 0 HA TRP A 18 0.714 11.250 2.807 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.300 11.184 -0.059 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.139 10.334 0.468 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.656 10.103 0.540 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.394 7.855 1.584 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.890 8.562 2.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.162 5.735 2.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.032 6.405 3.471 1.00 0.00 H new ATOM 0 HH2 TRP A 18 0.031 5.009 3.799 1.00 0.00 H new ATOM 231 N GLU A 19 2.664 12.573 2.033 1.00 0.00 N ATOM 232 CA GLU A 19 3.784 13.450 1.711 1.00 0.00 C ATOM 233 C GLU A 19 5.054 12.640 1.462 1.00 0.00 C ATOM 234 O GLU A 19 5.536 11.932 2.347 1.00 0.00 O ATOM 235 CB GLU A 19 4.019 14.451 2.844 1.00 0.00 C ATOM 236 CG GLU A 19 4.786 15.690 2.412 1.00 0.00 C ATOM 237 CD GLU A 19 5.118 16.605 3.574 1.00 0.00 C ATOM 238 OE1 GLU A 19 4.178 17.152 4.187 1.00 0.00 O ATOM 239 OE2 GLU A 19 6.320 16.775 3.870 1.00 0.00 O ATOM 0 H GLU A 19 2.880 11.843 2.711 1.00 0.00 H new ATOM 0 HA GLU A 19 3.536 13.995 0.800 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.056 14.755 3.255 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.566 13.957 3.647 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.709 15.387 1.918 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.197 16.240 1.678 1.00 0.00 H new ATOM 246 N LYS A 20 5.590 12.750 0.252 1.00 0.00 N ATOM 247 CA LYS A 20 6.804 12.030 -0.116 1.00 0.00 C ATOM 248 C LYS A 20 8.044 12.765 0.382 1.00 0.00 C ATOM 249 O LYS A 20 8.415 13.809 -0.154 1.00 0.00 O ATOM 250 CB LYS A 20 6.877 11.855 -1.634 1.00 0.00 C ATOM 251 CG LYS A 20 8.165 11.204 -2.110 1.00 0.00 C ATOM 252 CD LYS A 20 8.122 10.907 -3.599 1.00 0.00 C ATOM 253 CE LYS A 20 9.517 10.678 -4.162 1.00 0.00 C ATOM 254 NZ LYS A 20 10.185 11.958 -4.528 1.00 0.00 N ATOM 0 H LYS A 20 5.203 13.331 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 20 6.771 11.048 0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.031 11.251 -1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.776 12.831 -2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.007 11.861 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.332 10.279 -1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.507 10.025 -3.778 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.649 11.737 -4.123 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.123 10.150 -3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.453 10.037 -5.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.193 11.783 -4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.739 12.350 -5.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.089 12.636 -3.745 1.00 0.00 H new ATOM 268 N ILE A 21 8.682 12.212 1.409 1.00 0.00 N ATOM 269 CA ILE A 21 9.882 12.815 1.976 1.00 0.00 C ATOM 270 C ILE A 21 11.131 12.044 1.564 1.00 0.00 C ATOM 271 O ILE A 21 11.279 10.865 1.884 1.00 0.00 O ATOM 272 CB ILE A 21 9.811 12.871 3.514 1.00 0.00 C ATOM 273 CG1 ILE A 21 8.868 13.990 3.962 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.199 13.073 4.101 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.408 13.596 3.937 1.00 0.00 C ATOM 0 H ILE A 21 8.388 11.348 1.865 1.00 0.00 H new ATOM 0 HA ILE A 21 9.940 13.831 1.586 1.00 0.00 H new ATOM 0 HB ILE A 21 9.418 11.922 3.880 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.136 14.297 4.973 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.013 14.857 3.317 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.132 13.111 5.188 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.843 12.245 3.805 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.618 14.009 3.731 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.798 14.437 4.267 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.124 13.317 2.922 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.248 12.749 4.604 1.00 0.00 H new ATOM 287 N GLU A 22 12.029 12.719 0.853 1.00 0.00 N ATOM 288 CA GLU A 22 13.267 12.097 0.398 1.00 0.00 C ATOM 289 C GLU A 22 14.422 12.435 1.336 1.00 0.00 C ATOM 290 O GLU A 22 14.777 13.601 1.505 1.00 0.00 O ATOM 291 CB GLU A 22 13.600 12.553 -1.024 1.00 0.00 C ATOM 292 CG GLU A 22 12.421 12.479 -1.979 1.00 0.00 C ATOM 293 CD GLU A 22 11.618 13.765 -2.016 1.00 0.00 C ATOM 294 OE1 GLU A 22 12.235 14.848 -2.080 1.00 0.00 O ATOM 295 OE2 GLU A 22 10.372 13.687 -1.983 1.00 0.00 O ATOM 0 H GLU A 22 11.922 13.696 0.580 1.00 0.00 H new ATOM 0 HA GLU A 22 13.123 11.016 0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.966 13.579 -0.991 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.411 11.938 -1.413 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.784 12.253 -2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.770 11.657 -1.683 1.00 0.00 H new ATOM 302 N ASP A 23 15.003 11.406 1.943 1.00 0.00 N ATOM 303 CA ASP A 23 16.119 11.593 2.864 1.00 0.00 C ATOM 304 C ASP A 23 17.348 10.824 2.390 1.00 0.00 C ATOM 305 O ASP A 23 17.250 9.737 1.822 1.00 0.00 O ATOM 306 CB ASP A 23 15.728 11.137 4.271 1.00 0.00 C ATOM 307 CG ASP A 23 15.137 12.261 5.100 1.00 0.00 C ATOM 308 OD1 ASP A 23 14.205 12.932 4.610 1.00 0.00 O ATOM 309 OD2 ASP A 23 15.606 12.469 6.238 1.00 0.00 O ATOM 0 H ASP A 23 14.720 10.434 1.814 1.00 0.00 H new ATOM 0 HA ASP A 23 16.364 12.655 2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 23 15.006 10.324 4.199 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.607 10.739 4.778 1.00 0.00 H new ATOM 314 N PRO A 24 18.535 11.402 2.628 1.00 0.00 N ATOM 315 CA PRO A 24 19.807 10.790 2.233 1.00 0.00 C ATOM 316 C PRO A 24 20.135 9.551 3.059 1.00 0.00 C ATOM 317 O PRO A 24 20.764 8.613 2.568 1.00 0.00 O ATOM 318 CB PRO A 24 20.831 11.896 2.498 1.00 0.00 C ATOM 319 CG PRO A 24 20.209 12.743 3.554 1.00 0.00 C ATOM 320 CD PRO A 24 18.727 12.698 3.300 1.00 0.00 C ATOM 0 HA PRO A 24 19.790 10.446 1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.783 11.483 2.832 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.033 12.473 1.596 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.446 12.364 4.548 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.583 13.766 3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.158 12.758 4.228 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.401 13.528 2.673 1.00 0.00 H new ATOM 328 N VAL A 25 19.705 9.553 4.317 1.00 0.00 N ATOM 329 CA VAL A 25 19.951 8.428 5.211 1.00 0.00 C ATOM 330 C VAL A 25 18.690 7.593 5.404 1.00 0.00 C ATOM 331 O VAL A 25 18.735 6.363 5.358 1.00 0.00 O ATOM 332 CB VAL A 25 20.454 8.905 6.587 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.808 7.716 7.467 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.648 9.833 6.425 1.00 0.00 C ATOM 0 H VAL A 25 19.184 10.322 4.740 1.00 0.00 H new ATOM 0 HA VAL A 25 20.721 7.814 4.743 1.00 0.00 H new ATOM 0 HB VAL A 25 19.654 9.462 7.074 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.161 8.072 8.435 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.925 7.093 7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.592 7.129 6.988 1.00 0.00 H new ATOM 0 HG21 VAL A 25 21.990 10.160 7.407 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.454 9.303 5.918 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.356 10.701 5.834 1.00 0.00 H new ATOM 344 N TYR A 26 17.567 8.269 5.620 1.00 0.00 N ATOM 345 CA TYR A 26 16.293 7.589 5.822 1.00 0.00 C ATOM 346 C TYR A 26 15.705 7.128 4.492 1.00 0.00 C ATOM 347 O TYR A 26 14.994 6.126 4.429 1.00 0.00 O ATOM 348 CB TYR A 26 15.306 8.513 6.536 1.00 0.00 C ATOM 349 CG TYR A 26 15.779 8.969 7.898 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.769 9.935 8.024 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.235 8.433 9.059 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.205 10.353 9.267 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.664 8.846 10.306 1.00 0.00 C ATOM 354 CZ TYR A 26 16.649 9.806 10.404 1.00 0.00 C ATOM 355 OH TYR A 26 17.080 10.221 11.644 1.00 0.00 O ATOM 0 H TYR A 26 17.513 9.287 5.660 1.00 0.00 H new ATOM 0 HA TYR A 26 16.473 6.711 6.443 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.124 9.388 5.912 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.352 7.997 6.646 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.205 10.367 7.136 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.464 7.681 8.985 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.977 11.104 9.347 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.230 8.419 11.198 1.00 0.00 H new ATOM 0 HH TYR A 26 16.587 9.739 12.340 1.00 0.00 H new ATOM 365 N GLY A 27 16.008 7.868 3.430 1.00 0.00 N ATOM 366 CA GLY A 27 15.502 7.520 2.115 1.00 0.00 C ATOM 367 C GLY A 27 14.150 8.143 1.830 1.00 0.00 C ATOM 368 O GLY A 27 13.681 8.995 2.586 1.00 0.00 O ATOM 0 H GLY A 27 16.595 8.702 3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.215 7.845 1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.423 6.436 2.035 1.00 0.00 H new ATOM 372 N ILE A 28 13.524 7.720 0.738 1.00 0.00 N ATOM 373 CA ILE A 28 12.218 8.243 0.356 1.00 0.00 C ATOM 374 C ILE A 28 11.095 7.482 1.053 1.00 0.00 C ATOM 375 O ILE A 28 10.944 6.274 0.872 1.00 0.00 O ATOM 376 CB ILE A 28 12.005 8.167 -1.168 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.071 8.988 -1.895 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.611 8.656 -1.533 1.00 0.00 C ATOM 379 CD1 ILE A 28 13.055 8.805 -3.397 1.00 0.00 C ATOM 0 H ILE A 28 13.900 7.017 0.102 1.00 0.00 H new ATOM 0 HA ILE A 28 12.193 9.287 0.667 1.00 0.00 H new ATOM 0 HB ILE A 28 12.098 7.127 -1.482 1.00 0.00 H new ATOM 0 HG12 ILE A 28 12.925 10.043 -1.664 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.054 8.711 -1.514 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.476 8.596 -2.613 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.866 8.033 -1.039 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.492 9.690 -1.209 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.837 9.417 -3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 28 13.231 7.757 -3.638 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.085 9.110 -3.790 1.00 0.00 H new ATOM 391 N TYR A 29 10.309 8.198 1.849 1.00 0.00 N ATOM 392 CA TYR A 29 9.200 7.590 2.575 1.00 0.00 C ATOM 393 C TYR A 29 8.006 8.538 2.638 1.00 0.00 C ATOM 394 O TYR A 29 8.168 9.759 2.661 1.00 0.00 O ATOM 395 CB TYR A 29 9.637 7.208 3.990 1.00 0.00 C ATOM 396 CG TYR A 29 10.114 8.382 4.815 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.226 9.118 5.590 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.452 8.755 4.819 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.658 10.192 6.344 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.893 9.826 5.572 1.00 0.00 C ATOM 401 CZ TYR A 29 10.992 10.542 6.332 1.00 0.00 C ATOM 402 OH TYR A 29 11.426 11.611 7.083 1.00 0.00 O ATOM 0 H TYR A 29 10.419 9.200 2.008 1.00 0.00 H new ATOM 0 HA TYR A 29 8.899 6.689 2.040 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.802 6.730 4.502 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.437 6.470 3.927 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.181 8.846 5.603 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.160 8.198 4.223 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.955 10.755 6.940 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.937 10.101 5.566 1.00 0.00 H new ATOM 0 HH TYR A 29 12.392 11.723 6.964 1.00 0.00 H new ATOM 412 N TYR A 30 6.807 7.968 2.667 1.00 0.00 N ATOM 413 CA TYR A 30 5.584 8.760 2.726 1.00 0.00 C ATOM 414 C TYR A 30 5.086 8.886 4.162 1.00 0.00 C ATOM 415 O TYR A 30 4.879 7.887 4.850 1.00 0.00 O ATOM 416 CB TYR A 30 4.500 8.129 1.851 1.00 0.00 C ATOM 417 CG TYR A 30 5.022 7.573 0.546 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.520 8.415 -0.441 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.019 6.205 0.300 1.00 0.00 C ATOM 420 CE1 TYR A 30 5.997 7.911 -1.635 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.496 5.693 -0.891 1.00 0.00 C ATOM 422 CZ TYR A 30 5.983 6.549 -1.856 1.00 0.00 C ATOM 423 OH TYR A 30 6.460 6.044 -3.044 1.00 0.00 O ATOM 0 H TYR A 30 6.655 6.959 2.651 1.00 0.00 H new ATOM 0 HA TYR A 30 5.809 9.758 2.350 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.015 7.328 2.409 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.736 8.877 1.638 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.534 9.482 -0.271 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.637 5.531 1.053 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.379 8.580 -2.392 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.488 4.627 -1.065 1.00 0.00 H new ATOM 0 HH TYR A 30 6.828 5.148 -2.894 1.00 0.00 H new ATOM 433 N VAL A 31 4.893 10.124 4.608 1.00 0.00 N ATOM 434 CA VAL A 31 4.417 10.383 5.962 1.00 0.00 C ATOM 435 C VAL A 31 2.947 10.787 5.959 1.00 0.00 C ATOM 436 O VAL A 31 2.516 11.593 5.134 1.00 0.00 O ATOM 437 CB VAL A 31 5.241 11.491 6.644 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.707 12.864 6.267 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.236 11.304 8.154 1.00 0.00 C ATOM 0 H VAL A 31 5.059 10.963 4.052 1.00 0.00 H new ATOM 0 HA VAL A 31 4.535 9.456 6.522 1.00 0.00 H new ATOM 0 HB VAL A 31 6.271 11.421 6.295 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.302 13.633 6.759 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.767 12.994 5.186 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.668 12.950 6.585 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.823 12.095 8.621 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.211 11.347 8.523 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.671 10.336 8.402 1.00 0.00 H new ATOM 449 N ASP A 32 2.182 10.223 6.887 1.00 0.00 N ATOM 450 CA ASP A 32 0.759 10.525 6.993 1.00 0.00 C ATOM 451 C ASP A 32 0.500 11.532 8.110 1.00 0.00 C ATOM 452 O ASP A 32 0.693 11.231 9.288 1.00 0.00 O ATOM 453 CB ASP A 32 -0.038 9.245 7.247 1.00 0.00 C ATOM 454 CG ASP A 32 -1.524 9.433 7.011 1.00 0.00 C ATOM 455 OD1 ASP A 32 -2.005 10.579 7.133 1.00 0.00 O ATOM 456 OD2 ASP A 32 -2.206 8.433 6.703 1.00 0.00 O ATOM 0 H ASP A 32 2.523 9.554 7.577 1.00 0.00 H new ATOM 0 HA ASP A 32 0.434 10.964 6.050 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.333 8.454 6.596 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.125 8.916 8.273 1.00 0.00 H new ATOM 461 N HIS A 33 0.062 12.728 7.731 1.00 0.00 N ATOM 462 CA HIS A 33 -0.224 13.779 8.701 1.00 0.00 C ATOM 463 C HIS A 33 -1.613 13.598 9.306 1.00 0.00 C ATOM 464 O HIS A 33 -2.151 14.510 9.934 1.00 0.00 O ATOM 465 CB HIS A 33 -0.119 15.154 8.040 1.00 0.00 C ATOM 466 CG HIS A 33 1.242 15.451 7.489 1.00 0.00 C ATOM 467 ND1 HIS A 33 2.287 15.902 8.267 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.726 15.357 6.229 1.00 0.00 C ATOM 469 CE1 HIS A 33 3.355 16.075 7.509 1.00 0.00 C ATOM 470 NE2 HIS A 33 3.041 15.750 6.267 1.00 0.00 N ATOM 0 H HIS A 33 -0.103 12.994 6.760 1.00 0.00 H new ATOM 0 HA HIS A 33 0.513 13.711 9.501 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.850 15.217 7.234 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.382 15.920 8.770 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.179 15.033 5.356 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.320 16.423 7.847 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.673 15.785 5.467 1.00 0.00 H new ATOM 478 N ILE A 34 -2.188 12.416 9.112 1.00 0.00 N ATOM 479 CA ILE A 34 -3.513 12.116 9.638 1.00 0.00 C ATOM 480 C ILE A 34 -3.481 10.886 10.539 1.00 0.00 C ATOM 481 O ILE A 34 -4.060 10.884 11.625 1.00 0.00 O ATOM 482 CB ILE A 34 -4.530 11.882 8.505 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.573 13.093 7.571 1.00 0.00 C ATOM 484 CG2 ILE A 34 -5.909 11.600 9.081 1.00 0.00 C ATOM 485 CD1 ILE A 34 -3.399 13.164 6.620 1.00 0.00 C ATOM 0 H ILE A 34 -1.756 11.650 8.594 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.824 12.983 10.221 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.215 11.013 7.927 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.497 13.064 6.993 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.600 14.003 8.170 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.616 11.437 8.268 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.866 10.710 9.709 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.234 12.451 9.680 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.495 14.047 5.988 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.472 13.225 7.190 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.382 12.271 5.995 1.00 0.00 H new ATOM 497 N ASN A 35 -2.799 9.841 10.081 1.00 0.00 N ATOM 498 CA ASN A 35 -2.690 8.604 10.847 1.00 0.00 C ATOM 499 C ASN A 35 -1.435 8.610 11.714 1.00 0.00 C ATOM 500 O ASN A 35 -1.231 7.716 12.535 1.00 0.00 O ATOM 501 CB ASN A 35 -2.667 7.398 9.906 1.00 0.00 C ATOM 502 CG ASN A 35 -4.056 6.862 9.620 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.575 6.024 10.359 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.667 7.342 8.543 1.00 0.00 N ATOM 0 H ASN A 35 -2.314 9.826 9.184 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.560 8.532 11.499 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.190 7.681 8.968 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.059 6.608 10.347 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.603 7.017 8.300 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.200 8.035 7.958 1.00 0.00 H new ATOM 511 N ARG A 36 -0.597 9.625 11.526 1.00 0.00 N ATOM 512 CA ARG A 36 0.638 9.748 12.291 1.00 0.00 C ATOM 513 C ARG A 36 1.478 8.479 12.174 1.00 0.00 C ATOM 514 O ARG A 36 1.948 7.938 13.175 1.00 0.00 O ATOM 515 CB ARG A 36 0.327 10.033 13.761 1.00 0.00 C ATOM 516 CG ARG A 36 -0.608 11.213 13.968 1.00 0.00 C ATOM 517 CD ARG A 36 0.013 12.509 13.470 1.00 0.00 C ATOM 518 NE ARG A 36 1.064 12.990 14.361 1.00 0.00 N ATOM 519 CZ ARG A 36 1.582 14.212 14.295 1.00 0.00 C ATOM 520 NH1 ARG A 36 1.146 15.072 13.384 1.00 0.00 N ATOM 521 NH2 ARG A 36 2.537 14.576 15.141 1.00 0.00 N ATOM 0 H ARG A 36 -0.751 10.374 10.851 1.00 0.00 H new ATOM 0 HA ARG A 36 1.209 10.581 11.880 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.119 9.144 14.208 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.260 10.223 14.291 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.546 11.032 13.443 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.849 11.307 15.027 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.426 12.353 12.473 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.762 13.270 13.379 1.00 0.00 H new ATOM 0 HE ARG A 36 1.421 12.353 15.074 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.412 14.796 12.732 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.545 16.009 13.335 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.874 13.918 15.843 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.934 15.514 15.089 1.00 0.00 H new ATOM 535 N LYS A 37 1.662 8.009 10.945 1.00 0.00 N ATOM 536 CA LYS A 37 2.445 6.804 10.696 1.00 0.00 C ATOM 537 C LYS A 37 3.245 6.933 9.403 1.00 0.00 C ATOM 538 O LYS A 37 2.902 7.726 8.525 1.00 0.00 O ATOM 539 CB LYS A 37 1.528 5.581 10.621 1.00 0.00 C ATOM 540 CG LYS A 37 0.742 5.489 9.325 1.00 0.00 C ATOM 541 CD LYS A 37 0.093 4.125 9.163 1.00 0.00 C ATOM 542 CE LYS A 37 -0.836 4.089 7.959 1.00 0.00 C ATOM 543 NZ LYS A 37 -1.618 2.824 7.899 1.00 0.00 N ATOM 0 H LYS A 37 1.280 8.444 10.106 1.00 0.00 H new ATOM 0 HA LYS A 37 3.143 6.677 11.524 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.129 4.679 10.736 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.830 5.608 11.458 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.026 6.263 9.308 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.405 5.680 8.482 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.866 3.364 9.051 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.468 3.879 10.064 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.520 4.937 8.003 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.251 4.198 7.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.239 2.839 7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.967 2.016 7.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.196 2.732 8.759 1.00 0.00 H new ATOM 557 N THR A 38 4.311 6.148 9.292 1.00 0.00 N ATOM 558 CA THR A 38 5.159 6.174 8.106 1.00 0.00 C ATOM 559 C THR A 38 5.619 4.771 7.728 1.00 0.00 C ATOM 560 O THR A 38 5.961 3.966 8.594 1.00 0.00 O ATOM 561 CB THR A 38 6.396 7.067 8.320 1.00 0.00 C ATOM 562 OG1 THR A 38 7.016 6.754 9.572 1.00 0.00 O ATOM 563 CG2 THR A 38 6.012 8.539 8.292 1.00 0.00 C ATOM 0 H THR A 38 4.608 5.486 10.009 1.00 0.00 H new ATOM 0 HA THR A 38 4.557 6.587 7.296 1.00 0.00 H new ATOM 0 HB THR A 38 7.099 6.876 7.509 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.802 7.325 9.699 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.902 9.150 8.445 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.568 8.781 7.327 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.291 8.742 9.084 1.00 0.00 H new ATOM 571 N GLN A 39 5.626 4.485 6.430 1.00 0.00 N ATOM 572 CA GLN A 39 6.044 3.177 5.939 1.00 0.00 C ATOM 573 C GLN A 39 6.763 3.304 4.600 1.00 0.00 C ATOM 574 O GLN A 39 6.903 4.402 4.060 1.00 0.00 O ATOM 575 CB GLN A 39 4.835 2.251 5.796 1.00 0.00 C ATOM 576 CG GLN A 39 3.704 2.849 4.975 1.00 0.00 C ATOM 577 CD GLN A 39 2.478 1.959 4.934 1.00 0.00 C ATOM 578 OE1 GLN A 39 1.975 1.528 5.973 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.989 1.679 3.732 1.00 0.00 N ATOM 0 H GLN A 39 5.347 5.141 5.700 1.00 0.00 H new ATOM 0 HA GLN A 39 6.736 2.749 6.664 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.155 1.318 5.332 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.460 2.001 6.788 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.431 3.818 5.392 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.053 3.027 3.958 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.438 2.058 2.898 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.165 1.085 3.642 1.00 0.00 H new ATOM 588 N TYR A 40 7.217 2.174 4.069 1.00 0.00 N ATOM 589 CA TYR A 40 7.924 2.159 2.794 1.00 0.00 C ATOM 590 C TYR A 40 6.977 1.810 1.649 1.00 0.00 C ATOM 591 O TYR A 40 6.983 2.461 0.605 1.00 0.00 O ATOM 592 CB TYR A 40 9.079 1.156 2.839 1.00 0.00 C ATOM 593 CG TYR A 40 10.324 1.696 3.504 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.829 2.947 3.168 1.00 0.00 C ATOM 595 CD2 TYR A 40 10.996 0.957 4.469 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.967 3.443 3.772 1.00 0.00 C ATOM 597 CE2 TYR A 40 12.135 1.446 5.080 1.00 0.00 C ATOM 598 CZ TYR A 40 12.617 2.690 4.728 1.00 0.00 C ATOM 599 OH TYR A 40 13.750 3.182 5.333 1.00 0.00 O ATOM 0 H TYR A 40 7.108 1.257 4.502 1.00 0.00 H new ATOM 0 HA TYR A 40 8.325 3.157 2.618 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.752 0.262 3.370 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.324 0.851 1.822 1.00 0.00 H new ATOM 0 HD1 TYR A 40 10.322 3.541 2.422 1.00 0.00 H new ATOM 0 HD2 TYR A 40 10.622 -0.017 4.747 1.00 0.00 H new ATOM 0 HE1 TYR A 40 12.347 4.416 3.497 1.00 0.00 H new ATOM 0 HE2 TYR A 40 12.645 0.858 5.829 1.00 0.00 H new ATOM 0 HH TYR A 40 13.981 4.049 4.938 1.00 0.00 H new ATOM 609 N GLU A 41 6.164 0.779 1.856 1.00 0.00 N ATOM 610 CA GLU A 41 5.211 0.343 0.842 1.00 0.00 C ATOM 611 C GLU A 41 4.242 1.467 0.488 1.00 0.00 C ATOM 612 O GLU A 41 3.478 1.932 1.333 1.00 0.00 O ATOM 613 CB GLU A 41 4.434 -0.880 1.333 1.00 0.00 C ATOM 614 CG GLU A 41 3.385 -1.370 0.349 1.00 0.00 C ATOM 615 CD GLU A 41 3.132 -2.861 0.461 1.00 0.00 C ATOM 616 OE1 GLU A 41 3.155 -3.384 1.594 1.00 0.00 O ATOM 617 OE2 GLU A 41 2.910 -3.504 -0.586 1.00 0.00 O ATOM 0 H GLU A 41 6.146 0.231 2.716 1.00 0.00 H new ATOM 0 HA GLU A 41 5.770 0.073 -0.054 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.136 -1.689 1.535 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.948 -0.636 2.278 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.452 -0.833 0.521 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.706 -1.135 -0.666 1.00 0.00 H new ATOM 624 N ASN A 42 4.280 1.900 -0.768 1.00 0.00 N ATOM 625 CA ASN A 42 3.407 2.970 -1.235 1.00 0.00 C ATOM 626 C ASN A 42 1.940 2.605 -1.028 1.00 0.00 C ATOM 627 O ASN A 42 1.521 1.468 -1.249 1.00 0.00 O ATOM 628 CB ASN A 42 3.667 3.261 -2.715 1.00 0.00 C ATOM 629 CG ASN A 42 3.126 4.611 -3.143 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.821 4.678 -3.378 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.873 5.583 -3.260 1.00 0.00 N flip ATOM 0 H ASN A 42 4.906 1.526 -1.481 1.00 0.00 H new ATOM 0 HA ASN A 42 3.627 3.864 -0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.739 3.225 -2.906 1.00 0.00 H new ATOM 0 HB3 ASN A 42 3.209 2.480 -3.322 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.870 5.486 -3.069 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.495 6.485 -3.548 1.00 0.00 H new ATOM 638 N PRO A 43 1.140 3.590 -0.594 1.00 0.00 N ATOM 639 CA PRO A 43 -0.292 3.397 -0.349 1.00 0.00 C ATOM 640 C PRO A 43 -1.079 3.194 -1.639 1.00 0.00 C ATOM 641 O PRO A 43 -1.850 2.242 -1.764 1.00 0.00 O ATOM 642 CB PRO A 43 -0.713 4.700 0.335 1.00 0.00 C ATOM 643 CG PRO A 43 0.277 5.711 -0.133 1.00 0.00 C ATOM 644 CD PRO A 43 1.573 4.969 -0.310 1.00 0.00 C ATOM 0 HA PRO A 43 -0.487 2.505 0.246 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.729 4.983 0.058 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.695 4.601 1.420 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.043 6.166 -1.070 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.385 6.517 0.593 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.164 5.381 -1.128 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.191 5.020 0.587 1.00 0.00 H new ATOM 652 N VAL A 44 -0.879 4.093 -2.597 1.00 0.00 N ATOM 653 CA VAL A 44 -1.569 4.011 -3.878 1.00 0.00 C ATOM 654 C VAL A 44 -1.547 2.588 -4.425 1.00 0.00 C ATOM 655 O VAL A 44 -2.537 2.108 -4.978 1.00 0.00 O ATOM 656 CB VAL A 44 -0.939 4.958 -4.917 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.640 4.821 -6.260 1.00 0.00 C ATOM 658 CG2 VAL A 44 -0.989 6.397 -4.425 1.00 0.00 C ATOM 0 H VAL A 44 -0.244 4.887 -2.510 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.601 4.313 -3.701 1.00 0.00 H new ATOM 0 HB VAL A 44 0.106 4.679 -5.050 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.181 5.498 -6.981 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.547 3.795 -6.616 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.695 5.072 -6.147 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.540 7.052 -5.171 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.026 6.690 -4.262 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.437 6.481 -3.489 1.00 0.00 H new ATOM 668 N LEU A 45 -0.411 1.918 -4.266 1.00 0.00 N ATOM 669 CA LEU A 45 -0.258 0.547 -4.743 1.00 0.00 C ATOM 670 C LEU A 45 -1.105 -0.415 -3.915 1.00 0.00 C ATOM 671 O LEU A 45 -1.788 -1.281 -4.461 1.00 0.00 O ATOM 672 CB LEU A 45 1.212 0.128 -4.687 1.00 0.00 C ATOM 673 CG LEU A 45 2.202 1.056 -5.393 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.628 0.725 -4.983 1.00 0.00 C ATOM 675 CD2 LEU A 45 2.042 0.957 -6.903 1.00 0.00 C ATOM 0 H LEU A 45 0.418 2.301 -3.811 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.602 0.507 -5.777 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.506 0.045 -3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.302 -0.867 -5.124 1.00 0.00 H new ATOM 0 HG LEU A 45 1.988 2.082 -5.092 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.319 1.395 -5.495 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.735 0.848 -3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.855 -0.306 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.754 1.624 -7.389 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.229 -0.068 -7.222 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.028 1.244 -7.181 1.00 0.00 H new ATOM 687 N GLU A 46 -1.056 -0.254 -2.597 1.00 0.00 N ATOM 688 CA GLU A 46 -1.820 -1.108 -1.695 1.00 0.00 C ATOM 689 C GLU A 46 -3.310 -1.045 -2.018 1.00 0.00 C ATOM 690 O GLU A 46 -3.921 -2.051 -2.377 1.00 0.00 O ATOM 691 CB GLU A 46 -1.584 -0.692 -0.241 1.00 0.00 C ATOM 692 CG GLU A 46 -2.514 -1.377 0.746 1.00 0.00 C ATOM 693 CD GLU A 46 -1.986 -2.720 1.210 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.530 -3.507 0.354 1.00 0.00 O ATOM 695 OE2 GLU A 46 -2.029 -2.985 2.430 1.00 0.00 O ATOM 0 H GLU A 46 -0.496 0.459 -2.130 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.479 -2.134 -1.832 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.552 -0.916 0.029 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.709 0.387 -0.156 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.660 -0.730 1.611 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.491 -1.515 0.283 1.00 0.00 H new ATOM 702 N ALA A 47 -3.888 0.145 -1.887 1.00 0.00 N ATOM 703 CA ALA A 47 -5.305 0.340 -2.166 1.00 0.00 C ATOM 704 C ALA A 47 -5.692 -0.279 -3.505 1.00 0.00 C ATOM 705 O ALA A 47 -6.540 -1.169 -3.567 1.00 0.00 O ATOM 706 CB ALA A 47 -5.647 1.823 -2.150 1.00 0.00 C ATOM 0 H ALA A 47 -3.397 0.988 -1.590 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.876 -0.162 -1.385 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.709 1.954 -2.360 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.417 2.239 -1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.061 2.340 -2.910 1.00 0.00 H new ATOM 712 N LYS A 48 -5.064 0.197 -4.575 1.00 0.00 N ATOM 713 CA LYS A 48 -5.342 -0.310 -5.914 1.00 0.00 C ATOM 714 C LYS A 48 -5.092 -1.813 -5.989 1.00 0.00 C ATOM 715 O LYS A 48 -5.599 -2.492 -6.882 1.00 0.00 O ATOM 716 CB LYS A 48 -4.474 0.415 -6.945 1.00 0.00 C ATOM 717 CG LYS A 48 -3.168 -0.298 -7.250 1.00 0.00 C ATOM 718 CD LYS A 48 -2.163 0.635 -7.904 1.00 0.00 C ATOM 719 CE LYS A 48 -2.398 0.745 -9.403 1.00 0.00 C ATOM 720 NZ LYS A 48 -1.642 -0.290 -10.160 1.00 0.00 N ATOM 0 H LYS A 48 -4.359 0.933 -4.541 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.393 -0.123 -6.136 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.041 0.528 -7.869 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.254 1.419 -6.581 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.747 -0.699 -6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.360 -1.146 -7.908 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.234 1.623 -7.450 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.153 0.271 -7.719 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.463 0.643 -9.612 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.100 1.736 -9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.829 -0.182 -11.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.624 -0.177 -9.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.945 -1.236 -9.852 1.00 0.00 H new ATOM 734 N ARG A 49 -4.309 -2.326 -5.046 1.00 0.00 N ATOM 735 CA ARG A 49 -3.992 -3.748 -5.006 1.00 0.00 C ATOM 736 C ARG A 49 -5.072 -4.525 -4.258 1.00 0.00 C ATOM 737 O ARG A 49 -5.377 -5.669 -4.596 1.00 0.00 O ATOM 738 CB ARG A 49 -2.634 -3.972 -4.339 1.00 0.00 C ATOM 739 CG ARG A 49 -2.228 -5.434 -4.259 1.00 0.00 C ATOM 740 CD ARG A 49 -0.715 -5.592 -4.231 1.00 0.00 C ATOM 741 NE ARG A 49 -0.296 -6.925 -4.656 1.00 0.00 N ATOM 742 CZ ARG A 49 0.950 -7.228 -5.001 1.00 0.00 C ATOM 743 NH1 ARG A 49 1.895 -6.298 -4.971 1.00 0.00 N ATOM 744 NH2 ARG A 49 1.254 -8.463 -5.377 1.00 0.00 N ATOM 0 H ARG A 49 -3.882 -1.778 -4.299 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.950 -4.113 -6.032 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.872 -3.422 -4.892 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.660 -3.555 -3.332 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.658 -5.884 -3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.635 -5.973 -5.114 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.260 -4.845 -4.881 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.349 -5.402 -3.222 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.999 -7.663 -4.690 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.666 -5.347 -4.682 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.851 -6.534 -5.237 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.530 -9.181 -5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.211 -8.694 -5.642 1.00 0.00 H new ATOM 758 N LYS A 50 -5.647 -3.895 -3.239 1.00 0.00 N ATOM 759 CA LYS A 50 -6.693 -4.525 -2.442 1.00 0.00 C ATOM 760 C LYS A 50 -8.076 -4.116 -2.939 1.00 0.00 C ATOM 761 O LYS A 50 -9.092 -4.647 -2.489 1.00 0.00 O ATOM 762 CB LYS A 50 -6.538 -4.147 -0.967 1.00 0.00 C ATOM 763 CG LYS A 50 -6.600 -2.651 -0.713 1.00 0.00 C ATOM 764 CD LYS A 50 -6.490 -2.332 0.768 1.00 0.00 C ATOM 765 CE LYS A 50 -7.846 -2.397 1.454 1.00 0.00 C ATOM 766 NZ LYS A 50 -8.587 -1.110 1.341 1.00 0.00 N ATOM 0 H LYS A 50 -5.406 -2.948 -2.946 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.593 -5.605 -2.546 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.322 -4.638 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.586 -4.530 -0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.794 -2.156 -1.254 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.537 -2.253 -1.103 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.807 -3.036 1.243 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.063 -1.337 0.896 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -8.439 -3.197 1.011 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.709 -2.646 2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.506 -1.195 1.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.033 -0.350 1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.740 -0.885 0.337 1.00 0.00 H new