USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 328 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 Single : A 12 ASN : amide:sc= -9.65! C(o=-9.6!,f=-24!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0177) USER MOD Single : A 20 HIS :FLIP no HE2:sc= -0.16 F(o=-0.69,f=-0.16) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -118:sc= 0.178 (180deg=-0.295) USER MOD Single : A 29 HIS : no HD1:sc= -1.25 X(o=-1.3,f=-1.4) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -53:sc= 1.22 USER MOD Single : A 43 SER OG : rot 160:sc= -0.0043 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00789 USER MOD Single : A 49 CYS SG : rot 62:sc= 0.524 USER MOD Single : A 50 GLN : amide:sc= -0.0338 X(o=-0.034,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -164:sc=-0.00315 (180deg=-0.345) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.237 -7.811 -4.936 1.00 0.00 N ATOM 116 CA TRP A 11 2.818 -9.015 -5.506 1.00 0.00 C ATOM 117 C TRP A 11 2.457 -9.056 -6.992 1.00 0.00 C ATOM 118 O TRP A 11 1.739 -8.186 -7.484 1.00 0.00 O ATOM 119 CB TRP A 11 2.357 -10.259 -4.744 1.00 0.00 C ATOM 120 CG TRP A 11 2.810 -10.298 -3.283 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.221 -9.276 -2.520 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.882 -11.464 -2.436 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.551 -9.697 -1.247 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.338 -11.070 -1.195 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.571 -12.808 -2.709 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.525 -11.958 -0.129 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.763 -13.683 -1.634 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.222 -13.302 -0.378 1.00 0.00 C ATOM 0 HA TRP A 11 3.904 -9.002 -5.412 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.269 -10.310 -4.778 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.734 -11.145 -5.254 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.286 -8.252 -2.858 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.889 -9.109 -0.485 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.212 -13.139 -3.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.884 -11.624 0.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.539 -14.728 -1.791 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.344 -14.039 0.402 1.00 0.00 H new ATOM 139 N ASN A 12 2.971 -10.075 -7.665 1.00 0.00 N ATOM 140 CA ASN A 12 2.711 -10.240 -9.085 1.00 0.00 C ATOM 141 C ASN A 12 1.961 -11.554 -9.312 1.00 0.00 C ATOM 142 O ASN A 12 2.055 -12.475 -8.503 1.00 0.00 O ATOM 143 CB ASN A 12 4.017 -10.298 -9.881 1.00 0.00 C ATOM 144 CG ASN A 12 4.909 -11.439 -9.388 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.481 -12.334 -8.676 1.00 0.00 O ATOM 146 ND2 ASN A 12 6.170 -11.359 -9.804 1.00 0.00 N ATOM 0 H ASN A 12 3.566 -10.794 -7.254 1.00 0.00 H new ATOM 0 HA ASN A 12 2.121 -9.387 -9.421 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.796 -10.436 -10.939 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.547 -9.350 -9.787 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.844 -12.073 -9.529 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.463 -10.584 -10.398 1.00 0.00 H new ATOM 153 N GLU A 13 1.232 -11.599 -10.418 1.00 0.00 N ATOM 154 CA GLU A 13 0.466 -12.784 -10.762 1.00 0.00 C ATOM 155 C GLU A 13 1.248 -14.047 -10.394 1.00 0.00 C ATOM 156 O GLU A 13 0.722 -14.933 -9.722 1.00 0.00 O ATOM 157 CB GLU A 13 0.092 -12.784 -12.246 1.00 0.00 C ATOM 158 CG GLU A 13 -1.424 -12.883 -12.429 1.00 0.00 C ATOM 159 CD GLU A 13 -1.827 -12.541 -13.865 1.00 0.00 C ATOM 160 OE1 GLU A 13 -1.774 -13.465 -14.705 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.178 -11.362 -14.089 1.00 0.00 O ATOM 0 H GLU A 13 1.156 -10.833 -11.087 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.460 -12.773 -10.188 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.460 -11.873 -12.718 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.578 -13.621 -12.747 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.758 -13.891 -12.184 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.922 -12.205 -11.736 1.00 0.00 H new ATOM 168 N LYS A 14 2.491 -14.089 -10.850 1.00 0.00 N ATOM 169 CA LYS A 14 3.350 -15.228 -10.577 1.00 0.00 C ATOM 170 C LYS A 14 3.276 -15.572 -9.088 1.00 0.00 C ATOM 171 O LYS A 14 3.076 -16.730 -8.724 1.00 0.00 O ATOM 172 CB LYS A 14 4.772 -14.958 -11.075 1.00 0.00 C ATOM 173 CG LYS A 14 5.226 -16.045 -12.052 1.00 0.00 C ATOM 174 CD LYS A 14 6.689 -16.420 -11.814 1.00 0.00 C ATOM 175 CE LYS A 14 7.624 -15.527 -12.632 1.00 0.00 C ATOM 176 NZ LYS A 14 8.650 -16.344 -13.320 1.00 0.00 N ATOM 0 H LYS A 14 2.924 -13.352 -11.407 1.00 0.00 H new ATOM 0 HA LYS A 14 3.005 -16.105 -11.125 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.811 -13.985 -11.564 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.456 -14.917 -10.228 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.597 -16.928 -11.937 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.099 -15.694 -13.076 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.925 -16.325 -10.754 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.849 -17.464 -12.084 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.048 -14.962 -13.365 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.107 -14.801 -11.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.276 -15.723 -13.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.210 -16.864 -12.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.185 -17.020 -13.958 1.00 0.00 H new ATOM 190 N GLU A 15 3.441 -14.546 -8.267 1.00 0.00 N ATOM 191 CA GLU A 15 3.394 -14.726 -6.825 1.00 0.00 C ATOM 192 C GLU A 15 1.994 -15.160 -6.389 1.00 0.00 C ATOM 193 O GLU A 15 1.836 -16.178 -5.717 1.00 0.00 O ATOM 194 CB GLU A 15 3.823 -13.449 -6.100 1.00 0.00 C ATOM 195 CG GLU A 15 5.309 -13.163 -6.325 1.00 0.00 C ATOM 196 CD GLU A 15 5.569 -11.658 -6.426 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.911 -10.917 -5.664 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.419 -11.284 -7.262 1.00 0.00 O ATOM 0 H GLU A 15 3.607 -13.587 -8.572 1.00 0.00 H new ATOM 0 HA GLU A 15 4.097 -15.513 -6.553 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.229 -12.607 -6.456 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.626 -13.549 -5.033 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.892 -13.582 -5.505 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.644 -13.656 -7.238 1.00 0.00 H new ATOM 205 N LEU A 16 1.011 -14.366 -6.790 1.00 0.00 N ATOM 206 CA LEU A 16 -0.371 -14.656 -6.449 1.00 0.00 C ATOM 207 C LEU A 16 -0.676 -16.120 -6.772 1.00 0.00 C ATOM 208 O LEU A 16 -0.884 -16.928 -5.869 1.00 0.00 O ATOM 209 CB LEU A 16 -1.312 -13.666 -7.139 1.00 0.00 C ATOM 210 CG LEU A 16 -1.393 -12.271 -6.514 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.881 -12.346 -5.066 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.054 -11.540 -6.631 1.00 0.00 C ATOM 0 H LEU A 16 1.145 -13.522 -7.348 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.534 -14.524 -5.379 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.998 -13.560 -8.177 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.314 -14.096 -7.152 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.127 -11.689 -7.071 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.929 -11.341 -4.646 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.872 -12.799 -5.039 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.190 -12.951 -4.480 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.138 -10.552 -6.179 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.718 -12.110 -6.114 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.214 -11.437 -7.683 1.00 0.00 H new ATOM 224 N GLN A 17 -0.692 -16.417 -8.063 1.00 0.00 N ATOM 225 CA GLN A 17 -0.967 -17.770 -8.517 1.00 0.00 C ATOM 226 C GLN A 17 -0.193 -18.782 -7.669 1.00 0.00 C ATOM 227 O GLN A 17 -0.708 -19.852 -7.350 1.00 0.00 O ATOM 228 CB GLN A 17 -0.633 -17.929 -10.001 1.00 0.00 C ATOM 229 CG GLN A 17 0.880 -17.976 -10.221 1.00 0.00 C ATOM 230 CD GLN A 17 1.212 -18.301 -11.679 1.00 0.00 C ATOM 231 OE1 GLN A 17 1.206 -17.447 -12.550 1.00 0.00 O ATOM 232 NE2 GLN A 17 1.503 -19.581 -11.895 1.00 0.00 N ATOM 0 H GLN A 17 -0.519 -15.744 -8.809 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.033 -17.963 -8.396 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.088 -18.842 -10.384 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.060 -17.099 -10.564 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.321 -17.017 -9.949 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.323 -18.727 -9.567 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.490 -20.245 -11.121 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.740 -19.899 -12.835 1.00 0.00 H new ATOM 241 N LYS A 18 1.031 -18.406 -7.328 1.00 0.00 N ATOM 242 CA LYS A 18 1.881 -19.268 -6.524 1.00 0.00 C ATOM 243 C LYS A 18 1.287 -19.395 -5.119 1.00 0.00 C ATOM 244 O LYS A 18 1.288 -20.479 -4.537 1.00 0.00 O ATOM 245 CB LYS A 18 3.324 -18.760 -6.538 1.00 0.00 C ATOM 246 CG LYS A 18 4.087 -19.310 -7.745 1.00 0.00 C ATOM 247 CD LYS A 18 5.598 -19.173 -7.546 1.00 0.00 C ATOM 248 CE LYS A 18 6.219 -18.307 -8.644 1.00 0.00 C ATOM 249 NZ LYS A 18 6.975 -19.146 -9.601 1.00 0.00 N ATOM 0 H LYS A 18 1.454 -17.517 -7.594 1.00 0.00 H new ATOM 0 HA LYS A 18 1.916 -20.272 -6.948 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.329 -17.670 -6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.827 -19.058 -5.618 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.830 -20.358 -7.896 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.785 -18.775 -8.645 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.801 -18.731 -6.571 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.060 -20.160 -7.551 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.437 -17.760 -9.170 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.882 -17.565 -8.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.459 -18.536 -10.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.678 -19.713 -9.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.319 -19.780 -10.101 1.00 0.00 H new ATOM 263 N LEU A 19 0.794 -18.273 -4.616 1.00 0.00 N ATOM 264 CA LEU A 19 0.199 -18.246 -3.291 1.00 0.00 C ATOM 265 C LEU A 19 -1.106 -19.045 -3.306 1.00 0.00 C ATOM 266 O LEU A 19 -1.295 -19.947 -2.491 1.00 0.00 O ATOM 267 CB LEU A 19 0.031 -16.803 -2.809 1.00 0.00 C ATOM 268 CG LEU A 19 -0.809 -16.613 -1.544 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.115 -17.229 -0.327 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.143 -15.136 -1.325 1.00 0.00 C ATOM 0 H LEU A 19 0.794 -17.376 -5.102 1.00 0.00 H new ATOM 0 HA LEU A 19 0.858 -18.725 -2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.021 -16.383 -2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.422 -16.223 -3.613 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.753 -17.141 -1.679 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.733 -17.080 0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.030 -18.296 -0.493 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.853 -16.750 -0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.740 -15.028 -0.420 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.220 -14.566 -1.220 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.707 -14.760 -2.179 1.00 0.00 H new ATOM 282 N HIS A 20 -1.972 -18.685 -4.242 1.00 0.00 N ATOM 283 CA HIS A 20 -3.253 -19.358 -4.374 1.00 0.00 C ATOM 284 C HIS A 20 -3.026 -20.834 -4.706 1.00 0.00 C ATOM 285 O HIS A 20 -3.563 -21.714 -4.035 1.00 0.00 O ATOM 286 CB HIS A 20 -4.136 -18.648 -5.402 1.00 0.00 C ATOM 287 CG HIS A 20 -4.485 -17.225 -5.035 1.00 0.00 C ATOM 288 ND1 HIS A 20 -3.687 -16.160 -4.739 1.00 0.00 N flip ATOM 289 CD2 HIS A 20 -5.790 -16.775 -4.940 1.00 0.00 C flip ATOM 290 CE1 HIS A 20 -4.462 -15.114 -4.479 1.00 0.00 C flip ATOM 291 NE2 HIS A 20 -5.766 -15.494 -4.602 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.812 -17.936 -4.916 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.790 -19.313 -3.427 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.627 -18.649 -6.366 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.058 -19.216 -5.528 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.667 -16.166 -4.720 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.677 -17.367 -5.112 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.117 -14.126 -4.214 1.00 0.00 H new ATOM 299 N CYS A 21 -2.230 -21.059 -5.740 1.00 0.00 N ATOM 300 CA CYS A 21 -1.925 -22.414 -6.169 1.00 0.00 C ATOM 301 C CYS A 21 -1.538 -23.232 -4.936 1.00 0.00 C ATOM 302 O CYS A 21 -2.291 -24.104 -4.504 1.00 0.00 O ATOM 303 CB CYS A 21 -0.829 -22.436 -7.236 1.00 0.00 C ATOM 304 SG CYS A 21 -0.459 -24.163 -7.717 1.00 0.00 S ATOM 0 H CYS A 21 -1.787 -20.326 -6.294 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.804 -22.857 -6.636 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.148 -21.867 -8.109 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.072 -21.955 -6.854 1.00 0.00 H new ATOM 0 HG CYS A 21 0.471 -24.171 -8.625 1.00 0.00 H new ATOM 310 N ALA A 22 -0.365 -22.923 -4.404 1.00 0.00 N ATOM 311 CA ALA A 22 0.132 -23.620 -3.230 1.00 0.00 C ATOM 312 C ALA A 22 -0.980 -23.699 -2.182 1.00 0.00 C ATOM 313 O ALA A 22 -1.277 -24.776 -1.667 1.00 0.00 O ATOM 314 CB ALA A 22 1.380 -22.908 -2.703 1.00 0.00 C ATOM 0 H ALA A 22 0.256 -22.199 -4.765 1.00 0.00 H new ATOM 0 HA ALA A 22 0.421 -24.640 -3.483 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.753 -23.431 -1.822 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.150 -22.903 -3.475 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.128 -21.882 -2.436 1.00 0.00 H new ATOM 320 N PHE A 23 -1.565 -22.544 -1.897 1.00 0.00 N ATOM 321 CA PHE A 23 -2.637 -22.469 -0.920 1.00 0.00 C ATOM 322 C PHE A 23 -3.733 -23.491 -1.229 1.00 0.00 C ATOM 323 O PHE A 23 -4.354 -24.035 -0.317 1.00 0.00 O ATOM 324 CB PHE A 23 -3.228 -21.061 -1.011 1.00 0.00 C ATOM 325 CG PHE A 23 -4.612 -20.924 -0.373 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.729 -21.153 -1.114 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.725 -20.574 0.937 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.013 -21.026 -0.521 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.009 -20.447 1.530 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.126 -20.675 0.788 1.00 0.00 C ATOM 0 H PHE A 23 -1.316 -21.653 -2.326 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.248 -22.683 0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.546 -20.360 -0.529 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.293 -20.772 -2.060 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.640 -21.431 -2.154 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.838 -20.393 1.526 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.900 -21.208 -1.110 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.099 -20.169 2.570 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.103 -20.577 1.238 1.00 0.00 H new ATOM 340 N ALA A 24 -3.937 -23.721 -2.518 1.00 0.00 N ATOM 341 CA ALA A 24 -4.947 -24.667 -2.958 1.00 0.00 C ATOM 342 C ALA A 24 -4.361 -26.080 -2.934 1.00 0.00 C ATOM 343 O ALA A 24 -4.912 -26.974 -2.294 1.00 0.00 O ATOM 344 CB ALA A 24 -5.450 -24.268 -4.347 1.00 0.00 C ATOM 0 H ALA A 24 -3.420 -23.268 -3.271 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.804 -24.654 -2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.208 -24.978 -4.677 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.883 -23.269 -4.304 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.618 -24.273 -5.051 1.00 0.00 H new ATOM 350 N SER A 25 -3.251 -26.238 -3.641 1.00 0.00 N ATOM 351 CA SER A 25 -2.584 -27.527 -3.708 1.00 0.00 C ATOM 352 C SER A 25 -2.342 -28.066 -2.297 1.00 0.00 C ATOM 353 O SER A 25 -2.782 -29.165 -1.964 1.00 0.00 O ATOM 354 CB SER A 25 -1.261 -27.423 -4.471 1.00 0.00 C ATOM 355 OG SER A 25 -1.272 -28.200 -5.666 1.00 0.00 O ATOM 0 H SER A 25 -2.797 -25.495 -4.172 1.00 0.00 H new ATOM 0 HA SER A 25 -3.231 -28.219 -4.248 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.066 -26.380 -4.719 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.445 -27.756 -3.829 1.00 0.00 H new ATOM 0 HG SER A 25 -0.411 -28.106 -6.125 1.00 0.00 H new ATOM 361 N LEU A 26 -1.643 -27.267 -1.505 1.00 0.00 N ATOM 362 CA LEU A 26 -1.337 -27.650 -0.137 1.00 0.00 C ATOM 363 C LEU A 26 -2.586 -27.474 0.729 1.00 0.00 C ATOM 364 O LEU A 26 -3.388 -26.571 0.492 1.00 0.00 O ATOM 365 CB LEU A 26 -0.119 -26.878 0.376 1.00 0.00 C ATOM 366 CG LEU A 26 1.234 -27.298 -0.201 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.167 -26.095 -0.343 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.862 -28.416 0.633 1.00 0.00 C ATOM 0 H LEU A 26 -1.280 -26.356 -1.784 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.061 -28.703 -0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.269 -25.819 0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.078 -26.983 1.460 1.00 0.00 H new ATOM 0 HG LEU A 26 1.070 -27.697 -1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.122 -26.422 -0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.715 -25.361 -1.011 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.330 -25.643 0.636 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.823 -28.696 0.201 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.011 -28.068 1.655 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.200 -29.282 0.638 1.00 0.00 H new ATOM 380 N PRO A 27 -2.716 -28.373 1.741 1.00 0.00 N ATOM 381 CA PRO A 27 -3.854 -28.326 2.643 1.00 0.00 C ATOM 382 C PRO A 27 -3.716 -27.173 3.639 1.00 0.00 C ATOM 383 O PRO A 27 -2.604 -26.763 3.969 1.00 0.00 O ATOM 384 CB PRO A 27 -3.881 -29.690 3.313 1.00 0.00 C ATOM 385 CG PRO A 27 -2.496 -30.282 3.111 1.00 0.00 C ATOM 386 CD PRO A 27 -1.786 -29.455 2.051 1.00 0.00 C ATOM 0 HA PRO A 27 -4.794 -28.133 2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.116 -29.599 4.374 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.646 -30.327 2.870 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.935 -30.268 4.045 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.568 -31.324 2.798 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.837 -29.068 2.421 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.564 -30.052 1.166 1.00 0.00 H new ATOM 394 N LYS A 28 -4.861 -26.683 4.090 1.00 0.00 N ATOM 395 CA LYS A 28 -4.883 -25.586 5.042 1.00 0.00 C ATOM 396 C LYS A 28 -4.933 -26.150 6.464 1.00 0.00 C ATOM 397 O LYS A 28 -4.858 -25.401 7.436 1.00 0.00 O ATOM 398 CB LYS A 28 -6.027 -24.622 4.723 1.00 0.00 C ATOM 399 CG LYS A 28 -5.791 -23.915 3.386 1.00 0.00 C ATOM 400 CD LYS A 28 -6.037 -24.866 2.213 1.00 0.00 C ATOM 401 CE LYS A 28 -6.769 -24.154 1.074 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.158 -23.832 1.472 1.00 0.00 N ATOM 0 H LYS A 28 -5.781 -27.026 3.813 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.969 -24.997 4.964 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.969 -25.169 4.688 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.117 -23.883 5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.453 -23.053 3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.769 -23.538 3.345 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.086 -25.256 1.851 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.624 -25.720 2.550 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.239 -23.239 0.809 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.776 -24.787 0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.823 -24.330 0.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.316 -24.133 2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.312 -22.806 1.395 1.00 0.00 H new ATOM 416 N HIS A 29 -5.059 -27.467 6.539 1.00 0.00 N ATOM 417 CA HIS A 29 -5.121 -28.141 7.825 1.00 0.00 C ATOM 418 C HIS A 29 -3.702 -28.432 8.320 1.00 0.00 C ATOM 419 O HIS A 29 -3.519 -28.941 9.425 1.00 0.00 O ATOM 420 CB HIS A 29 -5.988 -29.398 7.739 1.00 0.00 C ATOM 421 CG HIS A 29 -5.316 -30.562 7.052 1.00 0.00 C ATOM 422 ND1 HIS A 29 -5.648 -30.969 5.771 1.00 0.00 N ATOM 423 CD2 HIS A 29 -4.329 -31.400 7.479 1.00 0.00 C ATOM 424 CE1 HIS A 29 -4.888 -32.007 5.452 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.072 -32.273 6.512 1.00 0.00 N ATOM 0 H HIS A 29 -5.120 -28.085 5.730 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.599 -27.491 8.558 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.273 -29.700 8.747 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -6.908 -29.157 7.206 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.839 -31.360 8.441 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.911 -32.547 4.517 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.378 -33.020 6.555 1.00 0.00 H new ATOM 433 N LYS A 30 -2.736 -28.096 7.478 1.00 0.00 N ATOM 434 CA LYS A 30 -1.340 -28.315 7.816 1.00 0.00 C ATOM 435 C LYS A 30 -0.888 -27.249 8.817 1.00 0.00 C ATOM 436 O LYS A 30 -1.525 -26.205 8.947 1.00 0.00 O ATOM 437 CB LYS A 30 -0.484 -28.370 6.549 1.00 0.00 C ATOM 438 CG LYS A 30 -0.014 -29.798 6.266 1.00 0.00 C ATOM 439 CD LYS A 30 1.231 -29.800 5.377 1.00 0.00 C ATOM 440 CE LYS A 30 1.821 -31.207 5.263 1.00 0.00 C ATOM 441 NZ LYS A 30 2.815 -31.441 6.335 1.00 0.00 N ATOM 0 H LYS A 30 -2.892 -27.674 6.563 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.213 -29.283 8.301 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.059 -27.998 5.701 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.380 -27.715 6.661 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.205 -30.305 7.206 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.813 -30.358 5.780 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.975 -29.428 4.385 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.978 -29.121 5.789 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.025 -31.948 5.329 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.292 -31.332 4.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.206 -32.400 6.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.584 -30.745 6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.355 -31.342 7.263 1.00 0.00 H new ATOM 455 N PRO A 31 0.236 -27.558 9.518 1.00 0.00 N ATOM 456 CA PRO A 31 0.779 -26.639 10.503 1.00 0.00 C ATOM 457 C PRO A 31 1.484 -25.462 9.825 1.00 0.00 C ATOM 458 O PRO A 31 0.981 -24.340 9.843 1.00 0.00 O ATOM 459 CB PRO A 31 1.716 -27.483 11.353 1.00 0.00 C ATOM 460 CG PRO A 31 2.019 -28.725 10.531 1.00 0.00 C ATOM 461 CD PRO A 31 1.016 -28.786 9.391 1.00 0.00 C ATOM 0 HA PRO A 31 0.007 -26.179 11.120 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.630 -26.937 11.587 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.251 -27.747 12.303 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.037 -28.687 10.142 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.948 -29.619 11.150 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.517 -28.839 8.425 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.381 -29.668 9.469 1.00 0.00 H new ATOM 469 N GLY A 32 2.637 -25.759 9.244 1.00 0.00 N ATOM 470 CA GLY A 32 3.415 -24.739 8.562 1.00 0.00 C ATOM 471 C GLY A 32 2.888 -24.504 7.145 1.00 0.00 C ATOM 472 O GLY A 32 3.658 -24.498 6.185 1.00 0.00 O ATOM 0 H GLY A 32 3.051 -26.691 9.231 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.376 -23.808 9.127 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.461 -25.042 8.519 1.00 0.00 H new ATOM 476 N PHE A 33 1.579 -24.316 7.058 1.00 0.00 N ATOM 477 CA PHE A 33 0.941 -24.081 5.774 1.00 0.00 C ATOM 478 C PHE A 33 1.624 -22.937 5.023 1.00 0.00 C ATOM 479 O PHE A 33 1.830 -23.020 3.813 1.00 0.00 O ATOM 480 CB PHE A 33 -0.511 -23.691 6.062 1.00 0.00 C ATOM 481 CG PHE A 33 -1.309 -23.302 4.816 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.485 -24.203 3.812 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.843 -22.056 4.711 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.226 -23.843 2.656 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.583 -21.695 3.555 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.759 -22.596 2.552 1.00 0.00 C ATOM 0 H PHE A 33 0.943 -24.322 7.856 1.00 0.00 H new ATOM 0 HA PHE A 33 1.008 -24.976 5.156 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.010 -24.526 6.555 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.520 -22.856 6.762 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.061 -25.193 3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.704 -21.340 5.508 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.366 -24.559 1.860 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.006 -20.705 3.472 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.322 -22.321 1.672 1.00 0.00 H new ATOM 496 N TRP A 34 1.958 -21.896 5.771 1.00 0.00 N ATOM 497 CA TRP A 34 2.614 -20.737 5.191 1.00 0.00 C ATOM 498 C TRP A 34 3.977 -21.183 4.658 1.00 0.00 C ATOM 499 O TRP A 34 4.318 -20.908 3.508 1.00 0.00 O ATOM 500 CB TRP A 34 2.714 -19.597 6.207 1.00 0.00 C ATOM 501 CG TRP A 34 1.375 -18.931 6.528 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.814 -18.744 7.730 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.445 -18.368 5.578 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.405 -18.104 7.626 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.636 -17.868 6.276 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.515 -18.284 4.177 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.728 -17.249 5.656 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.584 -17.662 3.573 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.680 -17.154 4.260 1.00 0.00 C ATOM 0 H TRP A 34 1.786 -21.831 6.774 1.00 0.00 H new ATOM 0 HA TRP A 34 2.029 -20.338 4.362 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.146 -19.983 7.130 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.401 -18.842 5.824 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.259 -19.055 8.663 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.022 -17.851 8.398 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.351 -18.669 3.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.563 -16.865 6.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.580 -17.570 2.497 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.491 -16.688 3.720 1.00 0.00 H new ATOM 520 N SER A 35 4.720 -21.864 5.518 1.00 0.00 N ATOM 521 CA SER A 35 6.038 -22.351 5.148 1.00 0.00 C ATOM 522 C SER A 35 5.952 -23.157 3.850 1.00 0.00 C ATOM 523 O SER A 35 6.879 -23.137 3.041 1.00 0.00 O ATOM 524 CB SER A 35 6.643 -23.205 6.264 1.00 0.00 C ATOM 525 OG SER A 35 6.377 -24.593 6.078 1.00 0.00 O ATOM 0 H SER A 35 4.434 -22.090 6.471 1.00 0.00 H new ATOM 0 HA SER A 35 6.689 -21.491 4.992 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.720 -23.044 6.300 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.240 -22.884 7.225 1.00 0.00 H new ATOM 0 HG SER A 35 5.413 -24.729 5.964 1.00 0.00 H new ATOM 531 N GLU A 36 4.832 -23.846 3.691 1.00 0.00 N ATOM 532 CA GLU A 36 4.614 -24.657 2.505 1.00 0.00 C ATOM 533 C GLU A 36 4.343 -23.763 1.293 1.00 0.00 C ATOM 534 O GLU A 36 5.124 -23.747 0.343 1.00 0.00 O ATOM 535 CB GLU A 36 3.468 -25.648 2.722 1.00 0.00 C ATOM 536 CG GLU A 36 3.821 -26.664 3.810 1.00 0.00 C ATOM 537 CD GLU A 36 2.940 -27.911 3.702 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.799 -27.759 3.217 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.429 -28.987 4.108 1.00 0.00 O ATOM 0 H GLU A 36 4.065 -23.860 4.364 1.00 0.00 H new ATOM 0 HA GLU A 36 5.518 -25.234 2.312 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.564 -25.108 3.003 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.251 -26.169 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.870 -26.947 3.722 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.695 -26.209 4.792 1.00 0.00 H new ATOM 546 N VAL A 37 3.235 -23.041 1.367 1.00 0.00 N ATOM 547 CA VAL A 37 2.852 -22.146 0.287 1.00 0.00 C ATOM 548 C VAL A 37 4.019 -21.211 -0.033 1.00 0.00 C ATOM 549 O VAL A 37 4.120 -20.696 -1.145 1.00 0.00 O ATOM 550 CB VAL A 37 1.570 -21.397 0.659 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.548 -22.341 1.295 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.873 -20.215 1.581 1.00 0.00 C ATOM 0 H VAL A 37 2.590 -23.057 2.157 1.00 0.00 H new ATOM 0 HA VAL A 37 2.632 -22.712 -0.618 1.00 0.00 H new ATOM 0 HB VAL A 37 1.135 -21.002 -0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.353 -21.783 1.550 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.297 -23.134 0.590 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.971 -22.779 2.199 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.945 -19.700 1.830 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.343 -20.578 2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.547 -19.523 1.076 1.00 0.00 H new ATOM 562 N ALA A 38 4.872 -21.019 0.963 1.00 0.00 N ATOM 563 CA ALA A 38 6.029 -20.155 0.801 1.00 0.00 C ATOM 564 C ALA A 38 7.073 -20.864 -0.064 1.00 0.00 C ATOM 565 O ALA A 38 7.894 -20.214 -0.709 1.00 0.00 O ATOM 566 CB ALA A 38 6.576 -19.771 2.177 1.00 0.00 C ATOM 0 H ALA A 38 4.785 -21.447 1.885 1.00 0.00 H new ATOM 0 HA ALA A 38 5.750 -19.233 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.444 -19.123 2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.806 -19.244 2.741 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.868 -20.672 2.717 1.00 0.00 H new ATOM 572 N ALA A 39 7.007 -22.187 -0.050 1.00 0.00 N ATOM 573 CA ALA A 39 7.936 -22.991 -0.826 1.00 0.00 C ATOM 574 C ALA A 39 7.807 -22.626 -2.306 1.00 0.00 C ATOM 575 O ALA A 39 8.791 -22.255 -2.945 1.00 0.00 O ATOM 576 CB ALA A 39 7.668 -24.475 -0.566 1.00 0.00 C ATOM 0 H ALA A 39 6.325 -22.723 0.487 1.00 0.00 H new ATOM 0 HA ALA A 39 8.964 -22.788 -0.525 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.365 -25.078 -1.148 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.802 -24.688 0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.646 -24.717 -0.859 1.00 0.00 H new ATOM 582 N ALA A 40 6.587 -22.744 -2.808 1.00 0.00 N ATOM 583 CA ALA A 40 6.317 -22.431 -4.201 1.00 0.00 C ATOM 584 C ALA A 40 6.309 -20.913 -4.386 1.00 0.00 C ATOM 585 O ALA A 40 6.663 -20.412 -5.452 1.00 0.00 O ATOM 586 CB ALA A 40 4.995 -23.077 -4.622 1.00 0.00 C ATOM 0 H ALA A 40 5.774 -23.052 -2.275 1.00 0.00 H new ATOM 0 HA ALA A 40 7.098 -22.837 -4.844 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.792 -22.842 -5.667 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.063 -24.158 -4.499 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.187 -22.691 -4.000 1.00 0.00 H new ATOM 592 N VAL A 41 5.902 -20.222 -3.331 1.00 0.00 N ATOM 593 CA VAL A 41 5.843 -18.771 -3.363 1.00 0.00 C ATOM 594 C VAL A 41 7.206 -18.201 -2.964 1.00 0.00 C ATOM 595 O VAL A 41 7.343 -16.995 -2.761 1.00 0.00 O ATOM 596 CB VAL A 41 4.703 -18.273 -2.474 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.698 -16.745 -2.392 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.353 -18.799 -2.967 1.00 0.00 C ATOM 0 H VAL A 41 5.610 -20.641 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 41 5.626 -18.420 -4.372 1.00 0.00 H new ATOM 0 HB VAL A 41 4.868 -18.662 -1.469 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.877 -16.418 -1.754 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.643 -16.400 -1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.570 -16.327 -3.391 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.559 -18.430 -2.317 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.178 -18.453 -3.986 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.359 -19.889 -2.950 1.00 0.00 H new ATOM 608 N GLY A 42 8.179 -19.094 -2.862 1.00 0.00 N ATOM 609 CA GLY A 42 9.525 -18.695 -2.490 1.00 0.00 C ATOM 610 C GLY A 42 9.760 -17.213 -2.787 1.00 0.00 C ATOM 611 O GLY A 42 10.361 -16.502 -1.983 1.00 0.00 O ATOM 0 H GLY A 42 8.062 -20.093 -3.031 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.685 -18.887 -1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.251 -19.298 -3.035 1.00 0.00 H new ATOM 615 N SER A 43 9.272 -16.790 -3.944 1.00 0.00 N ATOM 616 CA SER A 43 9.421 -15.405 -4.357 1.00 0.00 C ATOM 617 C SER A 43 9.243 -14.477 -3.154 1.00 0.00 C ATOM 618 O SER A 43 9.811 -13.387 -3.116 1.00 0.00 O ATOM 619 CB SER A 43 8.419 -15.047 -5.456 1.00 0.00 C ATOM 620 OG SER A 43 8.432 -13.655 -5.759 1.00 0.00 O ATOM 0 H SER A 43 8.773 -17.382 -4.608 1.00 0.00 H new ATOM 0 HA SER A 43 10.425 -15.276 -4.762 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.650 -15.616 -6.356 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.417 -15.340 -5.142 1.00 0.00 H new ATOM 0 HG SER A 43 8.042 -13.510 -6.646 1.00 0.00 H new ATOM 626 N ARG A 44 8.451 -14.944 -2.200 1.00 0.00 N ATOM 627 CA ARG A 44 8.190 -14.170 -0.998 1.00 0.00 C ATOM 628 C ARG A 44 8.351 -15.049 0.244 1.00 0.00 C ATOM 629 O ARG A 44 8.724 -16.216 0.140 1.00 0.00 O ATOM 630 CB ARG A 44 6.778 -13.581 -1.018 1.00 0.00 C ATOM 631 CG ARG A 44 6.508 -12.851 -2.335 1.00 0.00 C ATOM 632 CD ARG A 44 6.549 -11.334 -2.140 1.00 0.00 C ATOM 633 NE ARG A 44 6.251 -10.651 -3.418 1.00 0.00 N ATOM 634 CZ ARG A 44 6.541 -9.367 -3.670 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.138 -8.619 -2.732 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.234 -8.831 -4.859 1.00 0.00 N ATOM 0 H ARG A 44 7.981 -15.849 -2.235 1.00 0.00 H new ATOM 0 HA ARG A 44 8.911 -13.354 -0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.046 -14.377 -0.882 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.656 -12.890 -0.184 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.250 -13.146 -3.077 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.533 -13.145 -2.725 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.824 -11.037 -1.382 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.532 -11.032 -1.777 1.00 0.00 H new ATOM 0 HE ARG A 44 5.796 -11.191 -4.154 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.372 -9.027 -1.827 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.359 -7.642 -2.923 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.779 -9.400 -5.573 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.455 -7.854 -5.050 1.00 0.00 H new ATOM 650 N SER A 45 8.062 -14.453 1.392 1.00 0.00 N ATOM 651 CA SER A 45 8.170 -15.167 2.653 1.00 0.00 C ATOM 652 C SER A 45 6.808 -15.744 3.046 1.00 0.00 C ATOM 653 O SER A 45 5.778 -15.330 2.517 1.00 0.00 O ATOM 654 CB SER A 45 8.698 -14.253 3.760 1.00 0.00 C ATOM 655 OG SER A 45 9.046 -12.962 3.266 1.00 0.00 O ATOM 0 H SER A 45 7.753 -13.484 1.475 1.00 0.00 H new ATOM 0 HA SER A 45 8.880 -15.984 2.524 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.941 -14.152 4.538 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.572 -14.712 4.223 1.00 0.00 H new ATOM 0 HG SER A 45 9.377 -12.408 4.003 1.00 0.00 H new ATOM 661 N PRO A 46 6.849 -16.716 3.996 1.00 0.00 N ATOM 662 CA PRO A 46 5.631 -17.354 4.467 1.00 0.00 C ATOM 663 C PRO A 46 4.851 -16.426 5.400 1.00 0.00 C ATOM 664 O PRO A 46 3.627 -16.512 5.486 1.00 0.00 O ATOM 665 CB PRO A 46 6.094 -18.631 5.149 1.00 0.00 C ATOM 666 CG PRO A 46 7.572 -18.433 5.445 1.00 0.00 C ATOM 667 CD PRO A 46 8.050 -17.232 4.646 1.00 0.00 C ATOM 0 HA PRO A 46 4.935 -17.580 3.659 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.533 -18.810 6.066 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.937 -19.497 4.505 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.729 -18.269 6.511 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.139 -19.323 5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.503 -16.481 5.293 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.804 -17.519 3.913 1.00 0.00 H new ATOM 675 N GLU A 47 5.592 -15.560 6.076 1.00 0.00 N ATOM 676 CA GLU A 47 4.985 -14.617 7.000 1.00 0.00 C ATOM 677 C GLU A 47 4.260 -13.511 6.230 1.00 0.00 C ATOM 678 O GLU A 47 3.384 -12.842 6.775 1.00 0.00 O ATOM 679 CB GLU A 47 6.031 -14.029 7.949 1.00 0.00 C ATOM 680 CG GLU A 47 6.588 -15.104 8.884 1.00 0.00 C ATOM 681 CD GLU A 47 7.280 -14.473 10.095 1.00 0.00 C ATOM 682 OE1 GLU A 47 6.814 -13.391 10.514 1.00 0.00 O ATOM 683 OE2 GLU A 47 8.258 -15.087 10.573 1.00 0.00 O ATOM 0 H GLU A 47 6.607 -15.492 6.002 1.00 0.00 H new ATOM 0 HA GLU A 47 4.253 -15.151 7.605 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.843 -13.587 7.372 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.584 -13.227 8.536 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.779 -15.753 9.220 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.296 -15.731 8.342 1.00 0.00 H new ATOM 690 N GLU A 48 4.652 -13.354 4.974 1.00 0.00 N ATOM 691 CA GLU A 48 4.051 -12.341 4.124 1.00 0.00 C ATOM 692 C GLU A 48 2.828 -12.911 3.403 1.00 0.00 C ATOM 693 O GLU A 48 1.872 -12.187 3.127 1.00 0.00 O ATOM 694 CB GLU A 48 5.069 -11.789 3.124 1.00 0.00 C ATOM 695 CG GLU A 48 6.325 -11.289 3.840 1.00 0.00 C ATOM 696 CD GLU A 48 5.983 -10.181 4.838 1.00 0.00 C ATOM 697 OE1 GLU A 48 5.423 -10.527 5.900 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.290 -9.013 4.516 1.00 0.00 O ATOM 0 H GLU A 48 5.378 -13.912 4.525 1.00 0.00 H new ATOM 0 HA GLU A 48 3.725 -11.513 4.754 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.339 -12.565 2.408 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.621 -10.974 2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.805 -12.117 4.361 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.041 -10.916 3.108 1.00 0.00 H new ATOM 705 N CYS A 49 2.897 -14.203 3.118 1.00 0.00 N ATOM 706 CA CYS A 49 1.807 -14.878 2.435 1.00 0.00 C ATOM 707 C CYS A 49 0.537 -14.709 3.271 1.00 0.00 C ATOM 708 O CYS A 49 -0.571 -14.743 2.738 1.00 0.00 O ATOM 709 CB CYS A 49 2.128 -16.352 2.177 1.00 0.00 C ATOM 710 SG CYS A 49 3.637 -16.493 1.150 1.00 0.00 S ATOM 0 H CYS A 49 3.691 -14.800 3.348 1.00 0.00 H new ATOM 0 HA CYS A 49 1.657 -14.429 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.272 -16.872 3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.289 -16.833 1.674 1.00 0.00 H new ATOM 0 HG CYS A 49 4.644 -15.972 1.785 1.00 0.00 H new ATOM 716 N GLN A 50 0.741 -14.530 4.568 1.00 0.00 N ATOM 717 CA GLN A 50 -0.374 -14.355 5.483 1.00 0.00 C ATOM 718 C GLN A 50 -0.900 -12.920 5.411 1.00 0.00 C ATOM 719 O GLN A 50 -2.110 -12.699 5.380 1.00 0.00 O ATOM 720 CB GLN A 50 0.028 -14.720 6.914 1.00 0.00 C ATOM 721 CG GLN A 50 -1.111 -14.432 7.894 1.00 0.00 C ATOM 722 CD GLN A 50 -0.697 -13.373 8.918 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.059 -13.656 9.919 1.00 0.00 O ATOM 724 NE2 GLN A 50 -1.095 -12.141 8.614 1.00 0.00 N ATOM 0 H GLN A 50 1.661 -14.502 5.007 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.175 -15.030 5.182 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.296 -15.775 6.962 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.913 -14.153 7.203 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.989 -14.090 7.346 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.394 -15.350 8.409 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.626 -11.973 7.760 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.869 -11.364 9.235 1.00 0.00 H new ATOM 733 N ARG A 51 0.035 -11.981 5.387 1.00 0.00 N ATOM 734 CA ARG A 51 -0.319 -10.574 5.320 1.00 0.00 C ATOM 735 C ARG A 51 -1.018 -10.265 3.994 1.00 0.00 C ATOM 736 O ARG A 51 -2.127 -9.734 3.981 1.00 0.00 O ATOM 737 CB ARG A 51 0.920 -9.687 5.454 1.00 0.00 C ATOM 738 CG ARG A 51 0.957 -8.999 6.820 1.00 0.00 C ATOM 739 CD ARG A 51 2.374 -9.003 7.397 1.00 0.00 C ATOM 740 NE ARG A 51 3.181 -7.934 6.767 1.00 0.00 N ATOM 741 CZ ARG A 51 4.506 -7.807 6.915 1.00 0.00 C ATOM 742 NH1 ARG A 51 5.182 -8.679 7.675 1.00 0.00 N ATOM 743 NH2 ARG A 51 5.156 -6.806 6.305 1.00 0.00 N ATOM 0 H ARG A 51 1.037 -12.168 5.413 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.994 -10.362 6.149 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.819 -10.289 5.322 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.921 -8.936 4.664 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.602 -7.973 6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.280 -9.508 7.506 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.336 -8.853 8.476 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.842 -9.972 7.226 1.00 0.00 H new ATOM 0 HE ARG A 51 2.698 -7.251 6.183 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.688 -9.440 8.141 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.191 -8.582 7.788 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.641 -6.141 5.728 1.00 0.00 H new ATOM 0 HH22 ARG A 51 6.165 -6.710 6.418 1.00 0.00 H new ATOM 757 N LYS A 52 -0.340 -10.612 2.910 1.00 0.00 N ATOM 758 CA LYS A 52 -0.881 -10.379 1.582 1.00 0.00 C ATOM 759 C LYS A 52 -2.280 -10.993 1.491 1.00 0.00 C ATOM 760 O LYS A 52 -3.269 -10.274 1.360 1.00 0.00 O ATOM 761 CB LYS A 52 0.085 -10.891 0.512 1.00 0.00 C ATOM 762 CG LYS A 52 -0.624 -11.056 -0.834 1.00 0.00 C ATOM 763 CD LYS A 52 -1.049 -9.700 -1.400 1.00 0.00 C ATOM 764 CE LYS A 52 -0.238 -9.349 -2.649 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.121 -8.805 -3.705 1.00 0.00 N ATOM 0 H LYS A 52 0.580 -11.053 2.924 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.988 -9.310 1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.917 -10.195 0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.506 -11.846 0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.039 -11.557 -1.539 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.500 -11.694 -0.712 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.111 -9.721 -1.645 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.912 -8.927 -0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.530 -8.618 -2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.275 -10.237 -3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.624 -8.826 -4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.984 -9.382 -3.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.377 -7.824 -3.472 1.00 0.00 H new