USER MOD reduce.3.24.130724 H: found=0, std=0, add=618, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 616 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 51 GLN : amide:sc= 0 K(o=0.019,f=-0.65) USER MOD Set 1.2: A 69 SER OG : rot 180:sc= 0.0188 USER MOD Set 2.1: A 25 ASN :FLIP amide:sc= -0.613 F(o=-1.5!,f=-0.61) USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.444 X(o=-0.44,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.0105 X(o=-0.011,f=-0.18) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot -51:sc= 0.69 USER MOD Single : A 29 TYR OH : rot 144:sc= 0.0284 USER MOD Single : A 30 CYS SG : rot -171:sc= -0.21 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl 165:sc= -2.58 (180deg=-3.17!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 45 THR OG1 : rot 78:sc= 0.0177 USER MOD Single : A 47 SER OG : rot 180:sc= -0.315 USER MOD Single : A 53 MET CE :methyl -178:sc= -0.0959 (180deg=-0.104) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot -98:sc= 0.481 USER MOD Single : A 64 SER OG : rot 22:sc= -0.301 USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.278 USER MOD Single : A 71 HIS : no HE2:sc= -6.48! C(o=-6.5!,f=-7.2!) USER MOD Single : A 73 SER OG : rot 180:sc= -0.0561 USER MOD Single : A 76 HIS : no HD1:sc= -0.0549 X(o=-0.055,f=-0.25) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -0.0488 X(o=-0.049,f=-0.049) USER MOD Single : A 84 THR OG1 : rot -68:sc= 0.809 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 CYS SG : rot 34:sc= -1.55 USER MOD Single : A 94 TYR OH : rot 30:sc= -1.67 USER MOD ----------------------------------------------------------------- ATOM 176 N PHE A 14 -11.725 1.882 11.678 1.00 0.00 N ATOM 177 CA PHE A 14 -11.688 3.247 11.165 1.00 0.00 C ATOM 178 C PHE A 14 -11.603 4.254 12.308 1.00 0.00 C ATOM 179 O PHE A 14 -10.806 5.190 12.265 1.00 0.00 O ATOM 180 CB PHE A 14 -12.927 3.528 10.313 1.00 0.00 C ATOM 181 CG PHE A 14 -13.011 4.947 9.828 1.00 0.00 C ATOM 182 CD1 PHE A 14 -13.626 5.922 10.598 1.00 0.00 C ATOM 183 CD2 PHE A 14 -12.477 5.307 8.601 1.00 0.00 C ATOM 184 CE1 PHE A 14 -13.704 7.228 10.155 1.00 0.00 C ATOM 185 CE2 PHE A 14 -12.552 6.611 8.153 1.00 0.00 C ATOM 186 CZ PHE A 14 -13.168 7.573 8.930 1.00 0.00 C ATOM 0 HA PHE A 14 -10.798 3.352 10.544 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -12.927 2.858 9.453 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -13.819 3.298 10.896 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -14.049 5.657 11.556 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.997 4.559 7.988 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -14.184 7.978 10.766 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -12.129 6.879 7.196 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.230 8.593 8.580 1.00 0.00 H new ATOM 196 N GLU A 15 -12.431 4.055 13.328 1.00 0.00 N ATOM 197 CA GLU A 15 -12.451 4.947 14.482 1.00 0.00 C ATOM 198 C GLU A 15 -11.122 4.895 15.231 1.00 0.00 C ATOM 199 O GLU A 15 -10.765 5.829 15.948 1.00 0.00 O ATOM 200 CB GLU A 15 -13.596 4.573 15.424 1.00 0.00 C ATOM 201 CG GLU A 15 -14.968 4.649 14.776 1.00 0.00 C ATOM 202 CD GLU A 15 -15.846 3.465 15.128 1.00 0.00 C ATOM 203 OE1 GLU A 15 -15.782 3.001 16.286 1.00 0.00 O ATOM 204 OE2 GLU A 15 -16.599 3.002 14.245 1.00 0.00 O ATOM 0 H GLU A 15 -13.097 3.284 13.379 1.00 0.00 H new ATOM 0 HA GLU A 15 -12.606 5.964 14.121 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.434 3.561 15.795 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.575 5.236 16.289 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -15.463 5.569 15.088 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.852 4.701 13.693 1.00 0.00 H new ATOM 211 N ASP A 16 -10.396 3.796 15.060 1.00 0.00 N ATOM 212 CA ASP A 16 -9.107 3.621 15.719 1.00 0.00 C ATOM 213 C ASP A 16 -7.978 4.193 14.867 1.00 0.00 C ATOM 214 O ASP A 16 -6.981 4.689 15.391 1.00 0.00 O ATOM 215 CB ASP A 16 -8.850 2.139 16.001 1.00 0.00 C ATOM 216 CG ASP A 16 -8.499 1.878 17.452 1.00 0.00 C ATOM 217 OD1 ASP A 16 -7.943 2.788 18.101 1.00 0.00 O ATOM 218 OD2 ASP A 16 -8.781 0.763 17.938 1.00 0.00 O ATOM 0 H ASP A 16 -10.678 3.013 14.471 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.134 4.163 16.664 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.736 1.563 15.735 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.038 1.787 15.365 1.00 0.00 H new ATOM 223 N VAL A 17 -8.143 4.118 13.550 1.00 0.00 N ATOM 224 CA VAL A 17 -7.138 4.628 12.624 1.00 0.00 C ATOM 225 C VAL A 17 -7.159 6.152 12.577 1.00 0.00 C ATOM 226 O VAL A 17 -6.114 6.800 12.645 1.00 0.00 O ATOM 227 CB VAL A 17 -7.355 4.079 11.202 1.00 0.00 C ATOM 228 CG1 VAL A 17 -6.430 4.773 10.214 1.00 0.00 C ATOM 229 CG2 VAL A 17 -7.143 2.572 11.175 1.00 0.00 C ATOM 0 H VAL A 17 -8.962 3.709 13.100 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.169 4.291 12.991 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.384 4.284 10.905 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.598 4.372 9.215 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -6.635 5.844 10.214 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.393 4.602 10.504 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.300 2.201 10.162 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.126 2.342 11.492 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.851 2.093 11.851 1.00 0.00 H new ATOM 239 N VAL A 18 -8.354 6.719 12.459 1.00 0.00 N ATOM 240 CA VAL A 18 -8.511 8.168 12.404 1.00 0.00 C ATOM 241 C VAL A 18 -7.986 8.826 13.675 1.00 0.00 C ATOM 242 O VAL A 18 -7.672 10.016 13.686 1.00 0.00 O ATOM 243 CB VAL A 18 -9.986 8.566 12.204 1.00 0.00 C ATOM 244 CG1 VAL A 18 -10.494 8.074 10.857 1.00 0.00 C ATOM 245 CG2 VAL A 18 -10.842 8.021 13.338 1.00 0.00 C ATOM 0 H VAL A 18 -9.229 6.198 12.400 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.930 8.517 11.551 1.00 0.00 H new ATOM 0 HB VAL A 18 -10.056 9.654 12.216 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -11.537 8.364 10.733 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.897 8.517 10.059 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.412 6.988 10.812 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.881 8.311 13.181 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.768 6.934 13.359 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.491 8.427 14.287 1.00 0.00 H new ATOM 255 N ASN A 19 -7.894 8.045 14.746 1.00 0.00 N ATOM 256 CA ASN A 19 -7.407 8.552 16.023 1.00 0.00 C ATOM 257 C ASN A 19 -5.912 8.285 16.180 1.00 0.00 C ATOM 258 O ASN A 19 -5.211 9.021 16.872 1.00 0.00 O ATOM 259 CB ASN A 19 -8.175 7.907 17.178 1.00 0.00 C ATOM 260 CG ASN A 19 -9.148 8.867 17.834 1.00 0.00 C ATOM 261 OD1 ASN A 19 -8.977 9.247 18.992 1.00 0.00 O ATOM 262 ND2 ASN A 19 -10.176 9.265 17.093 1.00 0.00 N ATOM 0 H ASN A 19 -8.151 7.058 14.755 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.570 9.630 16.044 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.720 7.038 16.808 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.467 7.545 17.924 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.863 9.912 17.480 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.278 8.924 16.137 1.00 0.00 H new ATOM 269 N GLN A 20 -5.434 7.228 15.531 1.00 0.00 N ATOM 270 CA GLN A 20 -4.024 6.864 15.599 1.00 0.00 C ATOM 271 C GLN A 20 -3.136 8.087 15.389 1.00 0.00 C ATOM 272 O GLN A 20 -2.113 8.245 16.056 1.00 0.00 O ATOM 273 CB GLN A 20 -3.699 5.798 14.552 1.00 0.00 C ATOM 274 CG GLN A 20 -3.547 4.401 15.133 1.00 0.00 C ATOM 275 CD GLN A 20 -2.326 3.678 14.602 1.00 0.00 C ATOM 276 OE1 GLN A 20 -1.218 4.215 14.615 1.00 0.00 O ATOM 277 NE2 GLN A 20 -2.521 2.452 14.132 1.00 0.00 N ATOM 0 H GLN A 20 -6.002 6.609 14.953 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.827 6.460 16.592 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.488 5.786 13.801 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.776 6.072 14.041 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.481 4.469 16.219 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.438 3.817 14.904 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.456 2.045 14.140 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.735 1.917 13.763 1.00 0.00 H new ATOM 286 N SER A 21 -3.533 8.948 14.459 1.00 0.00 N ATOM 287 CA SER A 21 -2.772 10.154 14.157 1.00 0.00 C ATOM 288 C SER A 21 -3.701 11.345 13.942 1.00 0.00 C ATOM 289 O SER A 21 -4.810 11.196 13.429 1.00 0.00 O ATOM 290 CB SER A 21 -1.904 9.939 12.915 1.00 0.00 C ATOM 291 OG SER A 21 -0.576 9.598 13.273 1.00 0.00 O ATOM 0 H SER A 21 -4.379 8.833 13.901 1.00 0.00 H new ATOM 0 HA SER A 21 -2.127 10.368 15.009 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.333 9.147 12.301 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.899 10.845 12.310 1.00 0.00 H new ATOM 0 HG SER A 21 -0.043 9.464 12.462 1.00 0.00 H new ATOM 297 N SER A 22 -3.240 12.526 14.339 1.00 0.00 N ATOM 298 CA SER A 22 -4.031 13.743 14.194 1.00 0.00 C ATOM 299 C SER A 22 -4.579 13.869 12.775 1.00 0.00 C ATOM 300 O SER A 22 -4.027 13.324 11.820 1.00 0.00 O ATOM 301 CB SER A 22 -3.184 14.971 14.537 1.00 0.00 C ATOM 302 OG SER A 22 -3.265 15.275 15.919 1.00 0.00 O ATOM 0 H SER A 22 -2.323 12.667 14.763 1.00 0.00 H new ATOM 0 HA SER A 22 -4.871 13.685 14.886 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.145 14.789 14.261 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.524 15.826 13.953 1.00 0.00 H new ATOM 0 HG SER A 22 -2.714 16.062 16.114 1.00 0.00 H new ATOM 308 N PRO A 23 -5.690 14.607 12.635 1.00 0.00 N ATOM 309 CA PRO A 23 -6.337 14.823 11.338 1.00 0.00 C ATOM 310 C PRO A 23 -5.510 15.717 10.419 1.00 0.00 C ATOM 311 O PRO A 23 -5.505 15.538 9.201 1.00 0.00 O ATOM 312 CB PRO A 23 -7.653 15.510 11.708 1.00 0.00 C ATOM 313 CG PRO A 23 -7.381 16.173 13.014 1.00 0.00 C ATOM 314 CD PRO A 23 -6.400 15.286 13.731 1.00 0.00 C ATOM 0 HA PRO A 23 -6.467 13.891 10.787 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.948 16.235 10.950 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.466 14.789 11.792 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.969 17.171 12.867 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.298 16.288 13.592 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.718 15.863 14.355 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.905 14.574 14.385 1.00 0.00 H new ATOM 322 N LYS A 24 -4.811 16.679 11.011 1.00 0.00 N ATOM 323 CA LYS A 24 -3.978 17.600 10.246 1.00 0.00 C ATOM 324 C LYS A 24 -3.026 16.840 9.329 1.00 0.00 C ATOM 325 O LYS A 24 -3.041 17.025 8.113 1.00 0.00 O ATOM 326 CB LYS A 24 -3.180 18.503 11.191 1.00 0.00 C ATOM 327 CG LYS A 24 -3.856 19.832 11.477 1.00 0.00 C ATOM 328 CD LYS A 24 -3.314 20.473 12.743 1.00 0.00 C ATOM 329 CE LYS A 24 -4.383 20.576 13.820 1.00 0.00 C ATOM 330 NZ LYS A 24 -4.095 21.673 14.785 1.00 0.00 N ATOM 0 H LYS A 24 -4.804 16.841 12.018 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.633 18.216 9.630 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.018 17.977 12.132 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.198 18.690 10.758 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.706 20.506 10.634 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.931 19.680 11.576 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.475 19.887 13.118 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.931 21.467 12.513 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.353 20.748 13.353 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.451 19.629 14.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.847 21.710 15.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.181 21.496 15.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.056 22.580 14.278 1.00 0.00 H new ATOM 344 N ASN A 25 -2.199 15.983 9.920 1.00 0.00 N ATOM 345 CA ASN A 25 -1.241 15.194 9.155 1.00 0.00 C ATOM 346 C ASN A 25 -1.879 13.903 8.651 1.00 0.00 C ATOM 347 O ASN A 25 -2.088 12.962 9.417 1.00 0.00 O ATOM 348 CB ASN A 25 -0.016 14.869 10.013 1.00 0.00 C ATOM 349 CG ASN A 25 0.654 13.574 9.597 1.00 0.00 C ATOM 350 OD1 ASN A 25 0.262 12.476 10.232 1.00 0.00 O flip ATOM 351 ND2 ASN A 25 1.513 13.561 8.715 1.00 0.00 N flip ATOM 0 H ASN A 25 -2.173 15.818 10.926 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.927 15.784 8.294 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.702 15.686 9.941 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.316 14.800 11.059 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.783 14.430 8.254 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.954 12.682 8.446 1.00 0.00 H new ATOM 358 N CYS A 26 -2.184 13.866 7.359 1.00 0.00 N ATOM 359 CA CYS A 26 -2.799 12.691 6.752 1.00 0.00 C ATOM 360 C CYS A 26 -1.846 12.031 5.761 1.00 0.00 C ATOM 361 O CYS A 26 -1.665 12.511 4.641 1.00 0.00 O ATOM 362 CB CYS A 26 -4.100 13.076 6.047 1.00 0.00 C ATOM 363 SG CYS A 26 -4.829 14.622 6.637 1.00 0.00 S ATOM 0 H CYS A 26 -2.016 14.636 6.711 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.022 11.978 7.545 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.910 13.162 4.977 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.824 12.272 6.179 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.915 14.594 7.934 1.00 0.00 H new ATOM 369 N THR A 27 -1.237 10.926 6.181 1.00 0.00 N ATOM 370 CA THR A 27 -0.300 10.200 5.331 1.00 0.00 C ATOM 371 C THR A 27 -0.635 8.714 5.287 1.00 0.00 C ATOM 372 O THR A 27 -1.201 8.166 6.234 1.00 0.00 O ATOM 373 CB THR A 27 1.151 10.373 5.819 1.00 0.00 C ATOM 374 OG1 THR A 27 1.338 11.694 6.339 1.00 0.00 O ATOM 375 CG2 THR A 27 2.136 10.123 4.688 1.00 0.00 C ATOM 0 H THR A 27 -1.376 10.514 7.104 1.00 0.00 H new ATOM 0 HA THR A 27 -0.392 10.620 4.329 1.00 0.00 H new ATOM 0 HB THR A 27 1.336 9.643 6.607 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.262 11.796 6.649 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.154 10.251 5.057 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.011 9.107 4.314 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.951 10.832 3.881 1.00 0.00 H new ATOM 383 N VAL A 28 -0.283 8.065 4.182 1.00 0.00 N ATOM 384 CA VAL A 28 -0.545 6.640 4.015 1.00 0.00 C ATOM 385 C VAL A 28 0.726 5.888 3.638 1.00 0.00 C ATOM 386 O VAL A 28 1.220 6.006 2.516 1.00 0.00 O ATOM 387 CB VAL A 28 -1.616 6.389 2.938 1.00 0.00 C ATOM 388 CG1 VAL A 28 -1.721 4.904 2.624 1.00 0.00 C ATOM 389 CG2 VAL A 28 -2.961 6.943 3.384 1.00 0.00 C ATOM 0 H VAL A 28 0.185 8.503 3.389 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.911 6.271 4.973 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.318 6.909 2.027 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.483 4.746 1.861 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.761 4.541 2.258 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.995 4.359 3.528 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.706 6.757 2.610 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.268 6.454 4.308 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.874 8.016 3.553 1.00 0.00 H new ATOM 399 N TYR A 29 1.250 5.113 4.581 1.00 0.00 N ATOM 400 CA TYR A 29 2.465 4.342 4.348 1.00 0.00 C ATOM 401 C TYR A 29 2.134 2.940 3.846 1.00 0.00 C ATOM 402 O TYR A 29 1.538 2.136 4.564 1.00 0.00 O ATOM 403 CB TYR A 29 3.292 4.254 5.632 1.00 0.00 C ATOM 404 CG TYR A 29 4.562 3.447 5.480 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.547 2.062 5.603 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.776 4.067 5.214 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.704 1.321 5.466 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.938 3.334 5.075 1.00 0.00 C ATOM 409 CZ TYR A 29 6.897 1.961 5.201 1.00 0.00 C ATOM 410 OH TYR A 29 8.053 1.227 5.063 1.00 0.00 O ATOM 0 H TYR A 29 0.852 5.002 5.514 1.00 0.00 H new ATOM 0 HA TYR A 29 3.048 4.854 3.582 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.549 5.262 5.959 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.681 3.810 6.418 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.615 1.557 5.809 1.00 0.00 H new ATOM 0 HD2 TYR A 29 5.812 5.142 5.114 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.675 0.246 5.566 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.873 3.833 4.869 1.00 0.00 H new ATOM 0 HH TYR A 29 8.619 1.635 4.375 1.00 0.00 H new ATOM 420 N CYS A 30 2.524 2.655 2.609 1.00 0.00 N ATOM 421 CA CYS A 30 2.267 1.350 2.008 1.00 0.00 C ATOM 422 C CYS A 30 3.548 0.524 1.939 1.00 0.00 C ATOM 423 O CYS A 30 4.476 0.858 1.203 1.00 0.00 O ATOM 424 CB CYS A 30 1.677 1.517 0.608 1.00 0.00 C ATOM 425 SG CYS A 30 0.563 0.181 0.113 1.00 0.00 S ATOM 0 H CYS A 30 3.019 3.309 2.002 1.00 0.00 H new ATOM 0 HA CYS A 30 1.548 0.823 2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.136 2.462 0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.492 1.582 -0.113 1.00 0.00 H new ATOM 0 HG CYS A 30 0.269 0.305 -1.147 1.00 0.00 H new ATOM 431 N GLY A 31 3.591 -0.558 2.711 1.00 0.00 N ATOM 432 CA GLY A 31 4.763 -1.414 2.722 1.00 0.00 C ATOM 433 C GLY A 31 4.430 -2.857 2.396 1.00 0.00 C ATOM 434 O GLY A 31 3.469 -3.414 2.923 1.00 0.00 O ATOM 0 H GLY A 31 2.836 -0.857 3.328 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.489 -1.040 2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.235 -1.366 3.703 1.00 0.00 H new ATOM 438 N GLY A 32 5.226 -3.463 1.519 1.00 0.00 N ATOM 439 CA GLY A 32 4.993 -4.843 1.137 1.00 0.00 C ATOM 440 C GLY A 32 5.502 -5.151 -0.258 1.00 0.00 C ATOM 441 O GLY A 32 6.289 -6.079 -0.448 1.00 0.00 O ATOM 0 H GLY A 32 6.027 -3.022 1.067 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.482 -5.503 1.853 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.925 -5.055 1.186 1.00 0.00 H new ATOM 445 N ILE A 33 5.051 -4.373 -1.236 1.00 0.00 N ATOM 446 CA ILE A 33 5.465 -4.569 -2.619 1.00 0.00 C ATOM 447 C ILE A 33 6.980 -4.458 -2.761 1.00 0.00 C ATOM 448 O ILE A 33 7.618 -3.643 -2.096 1.00 0.00 O ATOM 449 CB ILE A 33 4.798 -3.544 -3.557 1.00 0.00 C ATOM 450 CG1 ILE A 33 3.277 -3.587 -3.394 1.00 0.00 C ATOM 451 CG2 ILE A 33 5.190 -3.815 -5.002 1.00 0.00 C ATOM 452 CD1 ILE A 33 2.623 -2.225 -3.465 1.00 0.00 C ATOM 0 H ILE A 33 4.399 -3.601 -1.096 1.00 0.00 H new ATOM 0 HA ILE A 33 5.148 -5.572 -2.904 1.00 0.00 H new ATOM 0 HB ILE A 33 5.146 -2.546 -3.288 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.854 -4.225 -4.170 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.035 -4.048 -2.436 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.711 -3.083 -5.652 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.272 -3.739 -5.106 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.868 -4.817 -5.285 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.545 -2.332 -3.342 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.018 -1.590 -2.672 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.834 -1.770 -4.433 1.00 0.00 H new ATOM 464 N ALA A 34 7.548 -5.284 -3.634 1.00 0.00 N ATOM 465 CA ALA A 34 8.987 -5.277 -3.865 1.00 0.00 C ATOM 466 C ALA A 34 9.303 -5.365 -5.355 1.00 0.00 C ATOM 467 O ALA A 34 10.162 -4.642 -5.861 1.00 0.00 O ATOM 468 CB ALA A 34 9.648 -6.424 -3.116 1.00 0.00 C ATOM 0 H ALA A 34 7.034 -5.966 -4.192 1.00 0.00 H new ATOM 0 HA ALA A 34 9.386 -4.335 -3.489 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.723 -6.406 -3.298 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.459 -6.318 -2.048 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.237 -7.371 -3.465 1.00 0.00 H new ATOM 474 N SER A 35 8.605 -6.256 -6.052 1.00 0.00 N ATOM 475 CA SER A 35 8.815 -6.441 -7.483 1.00 0.00 C ATOM 476 C SER A 35 7.616 -5.933 -8.278 1.00 0.00 C ATOM 477 O SER A 35 7.369 -6.373 -9.400 1.00 0.00 O ATOM 478 CB SER A 35 9.062 -7.918 -7.797 1.00 0.00 C ATOM 479 OG SER A 35 10.250 -8.088 -8.549 1.00 0.00 O ATOM 0 H SER A 35 7.889 -6.861 -5.649 1.00 0.00 H new ATOM 0 HA SER A 35 9.693 -5.864 -7.774 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.132 -8.484 -6.868 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.215 -8.321 -8.353 1.00 0.00 H new ATOM 0 HG SER A 35 10.386 -9.041 -8.735 1.00 0.00 H new ATOM 485 N GLY A 36 6.873 -5.002 -7.687 1.00 0.00 N ATOM 486 CA GLY A 36 5.709 -4.449 -8.354 1.00 0.00 C ATOM 487 C GLY A 36 5.304 -3.101 -7.790 1.00 0.00 C ATOM 488 O GLY A 36 4.115 -2.815 -7.641 1.00 0.00 O ATOM 0 H GLY A 36 7.056 -4.621 -6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.919 -4.346 -9.419 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.875 -5.145 -8.259 1.00 0.00 H new ATOM 492 N LEU A 37 6.293 -2.273 -7.474 1.00 0.00 N ATOM 493 CA LEU A 37 6.033 -0.948 -6.920 1.00 0.00 C ATOM 494 C LEU A 37 6.146 0.125 -7.999 1.00 0.00 C ATOM 495 O LEU A 37 7.239 0.421 -8.484 1.00 0.00 O ATOM 496 CB LEU A 37 7.012 -0.648 -5.782 1.00 0.00 C ATOM 497 CG LEU A 37 6.433 0.096 -4.579 1.00 0.00 C ATOM 498 CD1 LEU A 37 7.533 0.818 -3.817 1.00 0.00 C ATOM 499 CD2 LEU A 37 5.358 1.078 -5.025 1.00 0.00 C ATOM 0 H LEU A 37 7.282 -2.495 -7.591 1.00 0.00 H new ATOM 0 HA LEU A 37 5.016 -0.938 -6.528 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.432 -1.591 -5.433 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.837 -0.061 -6.185 1.00 0.00 H new ATOM 0 HG LEU A 37 5.976 -0.634 -3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 37 7.101 1.342 -2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.267 0.094 -3.464 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.020 1.537 -4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.957 1.598 -4.155 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.791 1.803 -5.714 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.555 0.536 -5.525 1.00 0.00 H new ATOM 511 N THR A 38 5.010 0.705 -8.371 1.00 0.00 N ATOM 512 CA THR A 38 4.981 1.746 -9.391 1.00 0.00 C ATOM 513 C THR A 38 3.949 2.816 -9.056 1.00 0.00 C ATOM 514 O THR A 38 2.872 2.514 -8.543 1.00 0.00 O ATOM 515 CB THR A 38 4.664 1.161 -10.781 1.00 0.00 C ATOM 516 OG1 THR A 38 3.433 0.429 -10.735 1.00 0.00 O ATOM 517 CG2 THR A 38 5.785 0.247 -11.252 1.00 0.00 C ATOM 0 H THR A 38 4.097 0.471 -7.981 1.00 0.00 H new ATOM 0 HA THR A 38 5.973 2.196 -9.411 1.00 0.00 H new ATOM 0 HB THR A 38 4.570 1.987 -11.486 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.237 0.062 -11.622 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.539 -0.154 -12.235 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.714 0.813 -11.313 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.906 -0.574 -10.545 1.00 0.00 H new ATOM 525 N ASP A 39 4.286 4.067 -9.348 1.00 0.00 N ATOM 526 CA ASP A 39 3.388 5.184 -9.079 1.00 0.00 C ATOM 527 C ASP A 39 1.973 4.871 -9.557 1.00 0.00 C ATOM 528 O ASP A 39 1.003 5.081 -8.831 1.00 0.00 O ATOM 529 CB ASP A 39 3.900 6.454 -9.760 1.00 0.00 C ATOM 530 CG ASP A 39 3.041 7.664 -9.448 1.00 0.00 C ATOM 531 OD1 ASP A 39 1.923 7.754 -9.995 1.00 0.00 O ATOM 532 OD2 ASP A 39 3.490 8.522 -8.658 1.00 0.00 O ATOM 0 H ASP A 39 5.175 4.333 -9.771 1.00 0.00 H new ATOM 0 HA ASP A 39 3.361 5.345 -8.001 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.924 6.647 -9.440 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.927 6.299 -10.839 1.00 0.00 H new ATOM 537 N GLN A 40 1.867 4.369 -10.783 1.00 0.00 N ATOM 538 CA GLN A 40 0.570 4.029 -11.358 1.00 0.00 C ATOM 539 C GLN A 40 -0.217 3.114 -10.425 1.00 0.00 C ATOM 540 O GLN A 40 -1.406 3.326 -10.190 1.00 0.00 O ATOM 541 CB GLN A 40 0.754 3.355 -12.718 1.00 0.00 C ATOM 542 CG GLN A 40 -0.542 2.827 -13.316 1.00 0.00 C ATOM 543 CD GLN A 40 -0.641 3.077 -14.807 1.00 0.00 C ATOM 544 OE1 GLN A 40 0.006 2.401 -15.607 1.00 0.00 O ATOM 545 NE2 GLN A 40 -1.455 4.054 -15.191 1.00 0.00 N ATOM 0 H GLN A 40 2.662 4.189 -11.397 1.00 0.00 H new ATOM 0 HA GLN A 40 0.006 4.952 -11.491 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.200 4.069 -13.411 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.459 2.530 -12.613 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.616 1.756 -13.125 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.387 3.299 -12.815 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.973 4.590 -14.494 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.562 4.268 -16.182 1.00 0.00 H new ATOM 554 N LEU A 41 0.455 2.098 -9.897 1.00 0.00 N ATOM 555 CA LEU A 41 -0.181 1.149 -8.989 1.00 0.00 C ATOM 556 C LEU A 41 -0.843 1.874 -7.822 1.00 0.00 C ATOM 557 O LEU A 41 -2.065 1.849 -7.677 1.00 0.00 O ATOM 558 CB LEU A 41 0.849 0.147 -8.463 1.00 0.00 C ATOM 559 CG LEU A 41 0.325 -0.900 -7.480 1.00 0.00 C ATOM 560 CD1 LEU A 41 -0.634 -1.853 -8.176 1.00 0.00 C ATOM 561 CD2 LEU A 41 1.480 -1.666 -6.852 1.00 0.00 C ATOM 0 H LEU A 41 1.440 1.909 -10.081 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.950 0.612 -9.544 1.00 0.00 H new ATOM 0 HB2 LEU A 41 1.290 -0.372 -9.315 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.652 0.702 -7.978 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.218 -0.387 -6.687 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.997 -2.591 -7.461 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.478 -1.292 -8.577 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.116 -2.360 -8.990 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.089 -2.407 -6.155 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.051 -2.168 -7.633 1.00 0.00 H new ATOM 0 HD23 LEU A 41 2.129 -0.972 -6.317 1.00 0.00 H new ATOM 573 N MET A 42 -0.030 2.521 -6.994 1.00 0.00 N ATOM 574 CA MET A 42 -0.538 3.255 -5.842 1.00 0.00 C ATOM 575 C MET A 42 -1.556 4.306 -6.273 1.00 0.00 C ATOM 576 O MET A 42 -2.528 4.571 -5.564 1.00 0.00 O ATOM 577 CB MET A 42 0.613 3.922 -5.087 1.00 0.00 C ATOM 578 CG MET A 42 1.577 2.934 -4.451 1.00 0.00 C ATOM 579 SD MET A 42 0.781 1.880 -3.223 1.00 0.00 S ATOM 580 CE MET A 42 0.750 0.313 -4.092 1.00 0.00 C ATOM 0 H MET A 42 0.984 2.552 -7.100 1.00 0.00 H new ATOM 0 HA MET A 42 -1.034 2.545 -5.180 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.164 4.563 -5.775 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.202 4.567 -4.310 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.018 2.310 -5.229 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.394 3.481 -3.980 1.00 0.00 H new ATOM 0 HE1 MET A 42 0.539 -0.490 -3.386 1.00 0.00 H new ATOM 0 HE2 MET A 42 -0.026 0.337 -4.857 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.718 0.138 -4.562 1.00 0.00 H new ATOM 590 N ARG A 43 -1.326 4.903 -7.438 1.00 0.00 N ATOM 591 CA ARG A 43 -2.223 5.927 -7.963 1.00 0.00 C ATOM 592 C ARG A 43 -3.550 5.314 -8.400 1.00 0.00 C ATOM 593 O ARG A 43 -4.595 5.961 -8.332 1.00 0.00 O ATOM 594 CB ARG A 43 -1.571 6.650 -9.142 1.00 0.00 C ATOM 595 CG ARG A 43 -2.126 8.045 -9.382 1.00 0.00 C ATOM 596 CD ARG A 43 -2.379 8.296 -10.860 1.00 0.00 C ATOM 597 NE ARG A 43 -1.148 8.231 -11.645 1.00 0.00 N ATOM 598 CZ ARG A 43 -1.124 8.219 -12.973 1.00 0.00 C ATOM 599 NH1 ARG A 43 -2.256 8.268 -13.661 1.00 0.00 N ATOM 600 NH2 ARG A 43 0.036 8.159 -13.615 1.00 0.00 N ATOM 0 H ARG A 43 -0.526 4.696 -8.036 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.418 6.646 -7.168 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.498 6.720 -8.966 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.708 6.053 -10.044 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.056 8.169 -8.826 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.425 8.787 -9.000 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.088 7.559 -11.237 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.839 9.276 -10.988 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.259 8.193 -11.146 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.149 8.315 -13.171 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.234 8.259 -14.681 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.909 8.122 -13.089 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.055 8.150 -14.635 1.00 0.00 H new ATOM 614 N GLN A 44 -3.501 4.064 -8.847 1.00 0.00 N ATOM 615 CA GLN A 44 -4.699 3.365 -9.297 1.00 0.00 C ATOM 616 C GLN A 44 -5.357 2.615 -8.143 1.00 0.00 C ATOM 617 O GLN A 44 -6.547 2.300 -8.191 1.00 0.00 O ATOM 618 CB GLN A 44 -4.354 2.389 -10.423 1.00 0.00 C ATOM 619 CG GLN A 44 -5.429 2.292 -11.494 1.00 0.00 C ATOM 620 CD GLN A 44 -4.997 1.451 -12.680 1.00 0.00 C ATOM 621 OE1 GLN A 44 -4.097 0.619 -12.570 1.00 0.00 O ATOM 622 NE2 GLN A 44 -5.639 1.666 -13.822 1.00 0.00 N ATOM 0 H GLN A 44 -2.644 3.514 -8.907 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.402 4.108 -9.673 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.417 2.699 -10.887 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.187 1.400 -9.997 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.332 1.864 -11.059 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.685 3.294 -11.838 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.379 2.366 -13.867 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.392 1.131 -14.654 1.00 0.00 H new ATOM 631 N THR A 45 -4.577 2.333 -7.104 1.00 0.00 N ATOM 632 CA THR A 45 -5.083 1.621 -5.939 1.00 0.00 C ATOM 633 C THR A 45 -5.807 2.566 -4.987 1.00 0.00 C ATOM 634 O THR A 45 -6.917 2.281 -4.540 1.00 0.00 O ATOM 635 CB THR A 45 -3.946 0.913 -5.176 1.00 0.00 C ATOM 636 OG1 THR A 45 -3.546 -0.269 -5.879 1.00 0.00 O ATOM 637 CG2 THR A 45 -4.387 0.546 -3.767 1.00 0.00 C ATOM 0 H THR A 45 -3.591 2.588 -7.047 1.00 0.00 H new ATOM 0 HA THR A 45 -5.785 0.873 -6.307 1.00 0.00 H new ATOM 0 HB THR A 45 -3.101 1.599 -5.109 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.980 -0.021 -6.639 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.568 0.048 -3.248 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.663 1.450 -3.225 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.246 -0.123 -3.817 1.00 0.00 H new ATOM 645 N PHE A 46 -5.171 3.692 -4.683 1.00 0.00 N ATOM 646 CA PHE A 46 -5.754 4.680 -3.783 1.00 0.00 C ATOM 647 C PHE A 46 -6.668 5.636 -4.545 1.00 0.00 C ATOM 648 O PHE A 46 -7.444 6.380 -3.945 1.00 0.00 O ATOM 649 CB PHE A 46 -4.652 5.467 -3.071 1.00 0.00 C ATOM 650 CG PHE A 46 -3.831 4.633 -2.130 1.00 0.00 C ATOM 651 CD1 PHE A 46 -4.421 4.009 -1.043 1.00 0.00 C ATOM 652 CD2 PHE A 46 -2.470 4.473 -2.332 1.00 0.00 C ATOM 653 CE1 PHE A 46 -3.669 3.240 -0.175 1.00 0.00 C ATOM 654 CE2 PHE A 46 -1.712 3.705 -1.468 1.00 0.00 C ATOM 655 CZ PHE A 46 -2.313 3.089 -0.387 1.00 0.00 C ATOM 0 H PHE A 46 -4.252 3.943 -5.047 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.350 4.151 -3.039 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -3.994 5.912 -3.818 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.104 6.288 -2.515 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.481 4.125 -0.872 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.995 4.954 -3.175 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.141 2.758 0.668 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.652 3.587 -1.638 1.00 0.00 H new ATOM 0 HZ PHE A 46 -1.723 2.490 0.291 1.00 0.00 H new ATOM 665 N SER A 47 -6.568 5.611 -5.870 1.00 0.00 N ATOM 666 CA SER A 47 -7.381 6.478 -6.714 1.00 0.00 C ATOM 667 C SER A 47 -8.803 6.585 -6.173 1.00 0.00 C ATOM 668 O SER A 47 -9.279 7.663 -5.816 1.00 0.00 O ATOM 669 CB SER A 47 -7.407 5.948 -8.150 1.00 0.00 C ATOM 670 OG SER A 47 -8.692 6.105 -8.728 1.00 0.00 O ATOM 0 H SER A 47 -5.932 5.000 -6.382 1.00 0.00 H new ATOM 0 HA SER A 47 -6.934 7.472 -6.709 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.667 6.478 -8.750 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.128 4.894 -8.157 1.00 0.00 H new ATOM 0 HG SER A 47 -8.682 5.761 -9.645 1.00 0.00 H new ATOM 676 N PRO A 48 -9.499 5.440 -6.111 1.00 0.00 N ATOM 677 CA PRO A 48 -10.876 5.377 -5.615 1.00 0.00 C ATOM 678 C PRO A 48 -10.964 5.626 -4.113 1.00 0.00 C ATOM 679 O PRO A 48 -11.750 6.456 -3.656 1.00 0.00 O ATOM 680 CB PRO A 48 -11.307 3.946 -5.945 1.00 0.00 C ATOM 681 CG PRO A 48 -10.037 3.170 -5.997 1.00 0.00 C ATOM 682 CD PRO A 48 -8.994 4.119 -6.520 1.00 0.00 C ATOM 0 HA PRO A 48 -11.507 6.142 -6.067 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.982 3.551 -5.186 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.837 3.902 -6.896 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -9.766 2.798 -5.009 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.136 2.302 -6.648 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -8.013 3.914 -6.092 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.891 4.046 -7.603 1.00 0.00 H new ATOM 690 N PHE A 49 -10.152 4.903 -3.350 1.00 0.00 N ATOM 691 CA PHE A 49 -10.137 5.045 -1.898 1.00 0.00 C ATOM 692 C PHE A 49 -10.271 6.511 -1.494 1.00 0.00 C ATOM 693 O PHE A 49 -10.787 6.826 -0.423 1.00 0.00 O ATOM 694 CB PHE A 49 -8.846 4.461 -1.320 1.00 0.00 C ATOM 695 CG PHE A 49 -8.967 3.017 -0.926 1.00 0.00 C ATOM 696 CD1 PHE A 49 -9.945 2.607 -0.035 1.00 0.00 C ATOM 697 CD2 PHE A 49 -8.100 2.069 -1.445 1.00 0.00 C ATOM 698 CE1 PHE A 49 -10.059 1.279 0.330 1.00 0.00 C ATOM 699 CE2 PHE A 49 -8.209 0.739 -1.084 1.00 0.00 C ATOM 700 CZ PHE A 49 -9.188 0.344 -0.195 1.00 0.00 C ATOM 0 H PHE A 49 -9.495 4.212 -3.713 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.988 4.496 -1.495 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.049 4.563 -2.056 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.551 5.044 -0.448 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -10.627 3.334 0.380 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.330 2.372 -2.139 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -10.827 0.973 1.024 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -7.528 0.009 -1.497 1.00 0.00 H new ATOM 0 HZ PHE A 49 -9.273 -0.694 0.090 1.00 0.00 H new ATOM 710 N GLY A 50 -9.801 7.403 -2.361 1.00 0.00 N ATOM 711 CA GLY A 50 -9.877 8.824 -2.077 1.00 0.00 C ATOM 712 C GLY A 50 -9.009 9.648 -3.007 1.00 0.00 C ATOM 713 O GLY A 50 -8.605 9.177 -4.070 1.00 0.00 O ATOM 0 H GLY A 50 -9.369 7.167 -3.254 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -10.912 9.154 -2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -9.571 9.002 -1.046 1.00 0.00 H new ATOM 717 N GLN A 51 -8.721 10.882 -2.607 1.00 0.00 N ATOM 718 CA GLN A 51 -7.897 11.774 -3.414 1.00 0.00 C ATOM 719 C GLN A 51 -6.435 11.701 -2.987 1.00 0.00 C ATOM 720 O GLN A 51 -6.131 11.539 -1.804 1.00 0.00 O ATOM 721 CB GLN A 51 -8.403 13.214 -3.300 1.00 0.00 C ATOM 722 CG GLN A 51 -7.744 14.170 -4.281 1.00 0.00 C ATOM 723 CD GLN A 51 -8.625 15.356 -4.621 1.00 0.00 C ATOM 724 OE1 GLN A 51 -8.991 16.142 -3.746 1.00 0.00 O ATOM 725 NE2 GLN A 51 -8.970 15.493 -5.895 1.00 0.00 N ATOM 0 H GLN A 51 -9.046 11.287 -1.729 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.969 11.452 -4.453 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -9.481 13.226 -3.463 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -8.230 13.572 -2.285 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.806 14.529 -3.858 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.496 13.632 -5.196 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -8.644 14.818 -6.587 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.561 16.273 -6.182 1.00 0.00 H new ATOM 734 N ILE A 52 -5.533 11.821 -3.955 1.00 0.00 N ATOM 735 CA ILE A 52 -4.104 11.769 -3.677 1.00 0.00 C ATOM 736 C ILE A 52 -3.406 13.042 -4.144 1.00 0.00 C ATOM 737 O ILE A 52 -3.586 13.479 -5.281 1.00 0.00 O ATOM 738 CB ILE A 52 -3.442 10.556 -4.357 1.00 0.00 C ATOM 739 CG1 ILE A 52 -4.264 9.290 -4.103 1.00 0.00 C ATOM 740 CG2 ILE A 52 -2.017 10.380 -3.855 1.00 0.00 C ATOM 741 CD1 ILE A 52 -3.982 8.179 -5.090 1.00 0.00 C ATOM 0 H ILE A 52 -5.767 11.955 -4.939 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.996 11.674 -2.597 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.408 10.734 -5.432 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -4.060 8.930 -3.095 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -5.324 9.541 -4.143 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -1.562 9.519 -4.345 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -1.438 11.275 -4.083 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.028 10.220 -2.777 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -4.599 7.313 -4.850 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.214 8.521 -6.099 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.930 7.901 -5.034 1.00 0.00 H new ATOM 753 N MET A 53 -2.608 13.631 -3.260 1.00 0.00 N ATOM 754 CA MET A 53 -1.881 14.854 -3.583 1.00 0.00 C ATOM 755 C MET A 53 -0.493 14.533 -4.131 1.00 0.00 C ATOM 756 O MET A 53 -0.076 15.085 -5.148 1.00 0.00 O ATOM 757 CB MET A 53 -1.759 15.743 -2.344 1.00 0.00 C ATOM 758 CG MET A 53 -2.989 15.710 -1.449 1.00 0.00 C ATOM 759 SD MET A 53 -4.525 15.601 -2.386 1.00 0.00 S ATOM 760 CE MET A 53 -4.722 17.301 -2.914 1.00 0.00 C ATOM 0 H MET A 53 -2.448 13.282 -2.315 1.00 0.00 H new ATOM 0 HA MET A 53 -2.441 15.388 -4.351 1.00 0.00 H new ATOM 0 HB2 MET A 53 -0.890 15.429 -1.766 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.577 16.770 -2.660 1.00 0.00 H new ATOM 0 HG2 MET A 53 -2.919 14.858 -0.773 1.00 0.00 H new ATOM 0 HG3 MET A 53 -3.008 16.607 -0.830 1.00 0.00 H new ATOM 0 HE1 MET A 53 -5.650 17.402 -3.477 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.755 17.952 -2.040 1.00 0.00 H new ATOM 0 HE3 MET A 53 -3.881 17.585 -3.547 1.00 0.00 H new ATOM 770 N GLU A 54 0.213 13.636 -3.450 1.00 0.00 N ATOM 771 CA GLU A 54 1.554 13.244 -3.870 1.00 0.00 C ATOM 772 C GLU A 54 1.787 11.756 -3.622 1.00 0.00 C ATOM 773 O GLU A 54 1.222 11.174 -2.695 1.00 0.00 O ATOM 774 CB GLU A 54 2.607 14.067 -3.125 1.00 0.00 C ATOM 775 CG GLU A 54 3.826 14.401 -3.968 1.00 0.00 C ATOM 776 CD GLU A 54 4.297 15.828 -3.772 1.00 0.00 C ATOM 777 OE1 GLU A 54 4.530 16.221 -2.609 1.00 0.00 O ATOM 778 OE2 GLU A 54 4.434 16.552 -4.780 1.00 0.00 O ATOM 0 H GLU A 54 -0.120 13.168 -2.607 1.00 0.00 H new ATOM 0 HA GLU A 54 1.643 13.436 -4.939 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.152 14.994 -2.776 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.927 13.517 -2.240 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.636 13.717 -3.715 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.590 14.241 -5.020 1.00 0.00 H new ATOM 785 N ILE A 55 2.622 11.147 -4.457 1.00 0.00 N ATOM 786 CA ILE A 55 2.931 9.729 -4.329 1.00 0.00 C ATOM 787 C ILE A 55 4.430 9.479 -4.451 1.00 0.00 C ATOM 788 O ILE A 55 5.089 10.017 -5.341 1.00 0.00 O ATOM 789 CB ILE A 55 2.194 8.893 -5.394 1.00 0.00 C ATOM 790 CG1 ILE A 55 0.687 8.902 -5.127 1.00 0.00 C ATOM 791 CG2 ILE A 55 2.727 7.469 -5.411 1.00 0.00 C ATOM 792 CD1 ILE A 55 -0.101 8.041 -6.089 1.00 0.00 C ATOM 0 H ILE A 55 3.097 11.614 -5.230 1.00 0.00 H new ATOM 0 HA ILE A 55 2.593 9.421 -3.339 1.00 0.00 H new ATOM 0 HB ILE A 55 2.373 9.338 -6.373 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.504 8.557 -4.109 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.322 9.927 -5.186 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.197 6.891 -6.168 1.00 0.00 H new ATOM 0 HG22 ILE A 55 3.792 7.482 -5.644 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.575 7.012 -4.433 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -1.161 8.095 -5.841 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.052 8.399 -7.107 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.237 7.008 -6.013 1.00 0.00 H new ATOM 804 N ARG A 56 4.963 8.658 -3.552 1.00 0.00 N ATOM 805 CA ARG A 56 6.384 8.336 -3.559 1.00 0.00 C ATOM 806 C ARG A 56 6.602 6.830 -3.444 1.00 0.00 C ATOM 807 O ARG A 56 6.419 6.246 -2.376 1.00 0.00 O ATOM 808 CB ARG A 56 7.097 9.054 -2.412 1.00 0.00 C ATOM 809 CG ARG A 56 8.194 10.001 -2.873 1.00 0.00 C ATOM 810 CD ARG A 56 9.197 9.296 -3.771 1.00 0.00 C ATOM 811 NE ARG A 56 9.264 9.902 -5.098 1.00 0.00 N ATOM 812 CZ ARG A 56 10.315 9.795 -5.903 1.00 0.00 C ATOM 813 NH1 ARG A 56 11.382 9.108 -5.517 1.00 0.00 N ATOM 814 NH2 ARG A 56 10.300 10.375 -7.096 1.00 0.00 N ATOM 0 H ARG A 56 4.431 8.204 -2.809 1.00 0.00 H new ATOM 0 HA ARG A 56 6.802 8.675 -4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.363 9.616 -1.834 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.529 8.311 -1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.750 10.840 -3.409 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.708 10.414 -2.005 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.183 9.328 -3.308 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.923 8.245 -3.866 1.00 0.00 H new ATOM 0 HE ARG A 56 8.459 10.437 -5.425 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.396 8.661 -4.600 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.188 9.027 -6.137 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.481 10.904 -7.396 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.108 10.292 -7.713 1.00 0.00 H new ATOM 828 N VAL A 57 6.992 6.207 -4.551 1.00 0.00 N ATOM 829 CA VAL A 57 7.235 4.770 -4.574 1.00 0.00 C ATOM 830 C VAL A 57 8.720 4.460 -4.423 1.00 0.00 C ATOM 831 O VAL A 57 9.557 5.020 -5.132 1.00 0.00 O ATOM 832 CB VAL A 57 6.720 4.135 -5.879 1.00 0.00 C ATOM 833 CG1 VAL A 57 5.304 4.603 -6.179 1.00 0.00 C ATOM 834 CG2 VAL A 57 7.654 4.460 -7.035 1.00 0.00 C ATOM 0 H VAL A 57 7.146 6.675 -5.444 1.00 0.00 H new ATOM 0 HA VAL A 57 6.691 4.344 -3.731 1.00 0.00 H new ATOM 0 HB VAL A 57 6.700 3.053 -5.752 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.957 4.144 -7.105 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.644 4.314 -5.361 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.294 5.688 -6.286 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.274 4.003 -7.949 1.00 0.00 H new ATOM 0 HG22 VAL A 57 7.709 5.541 -7.165 1.00 0.00 H new ATOM 0 HG23 VAL A 57 8.649 4.069 -6.820 1.00 0.00 H new ATOM 844 N PHE A 58 9.041 3.566 -3.495 1.00 0.00 N ATOM 845 CA PHE A 58 10.426 3.181 -3.250 1.00 0.00 C ATOM 846 C PHE A 58 10.632 1.692 -3.508 1.00 0.00 C ATOM 847 O PHE A 58 10.597 0.867 -2.595 1.00 0.00 O ATOM 848 CB PHE A 58 10.825 3.521 -1.813 1.00 0.00 C ATOM 849 CG PHE A 58 11.092 4.984 -1.594 1.00 0.00 C ATOM 850 CD1 PHE A 58 10.070 5.912 -1.707 1.00 0.00 C ATOM 851 CD2 PHE A 58 12.365 5.429 -1.277 1.00 0.00 C ATOM 852 CE1 PHE A 58 10.311 7.258 -1.507 1.00 0.00 C ATOM 853 CE2 PHE A 58 12.613 6.774 -1.074 1.00 0.00 C ATOM 854 CZ PHE A 58 11.585 7.689 -1.190 1.00 0.00 C ATOM 0 H PHE A 58 8.361 3.094 -2.899 1.00 0.00 H new ATOM 0 HA PHE A 58 11.059 3.741 -3.938 1.00 0.00 H new ATOM 0 HB2 PHE A 58 10.031 3.200 -1.139 1.00 0.00 H new ATOM 0 HB3 PHE A 58 11.717 2.954 -1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 58 9.073 5.580 -1.954 1.00 0.00 H new ATOM 0 HD2 PHE A 58 13.173 4.718 -1.187 1.00 0.00 H new ATOM 0 HE1 PHE A 58 9.505 7.971 -1.598 1.00 0.00 H new ATOM 0 HE2 PHE A 58 13.609 7.109 -0.825 1.00 0.00 H new ATOM 0 HZ PHE A 58 11.777 8.740 -1.033 1.00 0.00 H new ATOM 864 N PRO A 59 10.849 1.337 -4.783 1.00 0.00 N ATOM 865 CA PRO A 59 11.065 -0.054 -5.192 1.00 0.00 C ATOM 866 C PRO A 59 12.404 -0.601 -4.708 1.00 0.00 C ATOM 867 O PRO A 59 12.711 -1.776 -4.904 1.00 0.00 O ATOM 868 CB PRO A 59 11.036 0.017 -6.720 1.00 0.00 C ATOM 869 CG PRO A 59 11.438 1.415 -7.043 1.00 0.00 C ATOM 870 CD PRO A 59 10.904 2.266 -5.923 1.00 0.00 C ATOM 0 HA PRO A 59 10.316 -0.724 -4.769 1.00 0.00 H new ATOM 0 HB2 PRO A 59 11.723 -0.705 -7.163 1.00 0.00 H new ATOM 0 HB3 PRO A 59 10.043 -0.209 -7.108 1.00 0.00 H new ATOM 0 HG2 PRO A 59 12.522 1.503 -7.118 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.026 1.728 -8.002 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.556 3.115 -5.718 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.920 2.670 -6.160 1.00 0.00 H new ATOM 878 N GLU A 60 13.195 0.261 -4.077 1.00 0.00 N ATOM 879 CA GLU A 60 14.503 -0.138 -3.567 1.00 0.00 C ATOM 880 C GLU A 60 14.403 -0.591 -2.113 1.00 0.00 C ATOM 881 O GLU A 60 15.161 -1.453 -1.666 1.00 0.00 O ATOM 882 CB GLU A 60 15.495 1.021 -3.684 1.00 0.00 C ATOM 883 CG GLU A 60 16.845 0.732 -3.049 1.00 0.00 C ATOM 884 CD GLU A 60 17.865 0.230 -4.053 1.00 0.00 C ATOM 885 OE1 GLU A 60 18.086 0.919 -5.071 1.00 0.00 O ATOM 886 OE2 GLU A 60 18.443 -0.853 -3.820 1.00 0.00 O ATOM 0 H GLU A 60 12.955 1.238 -3.907 1.00 0.00 H new ATOM 0 HA GLU A 60 14.860 -0.975 -4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 60 15.642 1.258 -4.738 1.00 0.00 H new ATOM 0 HB3 GLU A 60 15.064 1.906 -3.215 1.00 0.00 H new ATOM 0 HG2 GLU A 60 17.222 1.639 -2.576 1.00 0.00 H new ATOM 0 HG3 GLU A 60 16.720 -0.010 -2.261 1.00 0.00 H new ATOM 893 N LYS A 61 13.463 -0.006 -1.379 1.00 0.00 N ATOM 894 CA LYS A 61 13.262 -0.349 0.023 1.00 0.00 C ATOM 895 C LYS A 61 12.083 -1.302 0.187 1.00 0.00 C ATOM 896 O LYS A 61 12.079 -2.153 1.075 1.00 0.00 O ATOM 897 CB LYS A 61 13.025 0.917 0.851 1.00 0.00 C ATOM 898 CG LYS A 61 14.105 1.971 0.671 1.00 0.00 C ATOM 899 CD LYS A 61 15.430 1.517 1.262 1.00 0.00 C ATOM 900 CE LYS A 61 15.394 1.526 2.783 1.00 0.00 C ATOM 901 NZ LYS A 61 16.349 2.517 3.355 1.00 0.00 N ATOM 0 H LYS A 61 12.827 0.709 -1.733 1.00 0.00 H new ATOM 0 HA LYS A 61 14.163 -0.848 0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.061 1.346 0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 61 12.965 0.646 1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 61 14.233 2.185 -0.390 1.00 0.00 H new ATOM 0 HG3 LYS A 61 13.792 2.900 1.148 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.662 0.512 0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 61 16.229 2.171 0.912 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.384 1.758 3.121 1.00 0.00 H new ATOM 0 HE3 LYS A 61 15.635 0.531 3.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 16.294 2.492 4.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 17.316 2.281 3.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 16.104 3.470 3.018 1.00 0.00 H new ATOM 915 N GLY A 62 11.083 -1.155 -0.678 1.00 0.00 N ATOM 916 CA GLY A 62 9.914 -2.012 -0.612 1.00 0.00 C ATOM 917 C GLY A 62 8.737 -1.334 0.062 1.00 0.00 C ATOM 918 O GLY A 62 7.970 -1.977 0.781 1.00 0.00 O ATOM 0 H GLY A 62 11.062 -0.458 -1.422 1.00 0.00 H new ATOM 0 HA2 GLY A 62 9.629 -2.311 -1.621 1.00 0.00 H new ATOM 0 HA3 GLY A 62 10.165 -2.923 -0.069 1.00 0.00 H new ATOM 922 N TYR A 63 8.593 -0.034 -0.167 1.00 0.00 N ATOM 923 CA TYR A 63 7.504 0.732 0.427 1.00 0.00 C ATOM 924 C TYR A 63 7.145 1.933 -0.442 1.00 0.00 C ATOM 925 O TYR A 63 7.876 2.283 -1.369 1.00 0.00 O ATOM 926 CB TYR A 63 7.888 1.199 1.831 1.00 0.00 C ATOM 927 CG TYR A 63 8.746 2.445 1.841 1.00 0.00 C ATOM 928 CD1 TYR A 63 8.184 3.699 1.634 1.00 0.00 C ATOM 929 CD2 TYR A 63 10.116 2.367 2.055 1.00 0.00 C ATOM 930 CE1 TYR A 63 8.964 4.840 1.641 1.00 0.00 C ATOM 931 CE2 TYR A 63 10.902 3.503 2.066 1.00 0.00 C ATOM 932 CZ TYR A 63 10.322 4.737 1.858 1.00 0.00 C ATOM 933 OH TYR A 63 11.103 5.870 1.867 1.00 0.00 O ATOM 0 H TYR A 63 9.217 0.512 -0.760 1.00 0.00 H new ATOM 0 HA TYR A 63 6.631 0.083 0.494 1.00 0.00 H new ATOM 0 HB2 TYR A 63 6.980 1.389 2.403 1.00 0.00 H new ATOM 0 HB3 TYR A 63 8.422 0.396 2.339 1.00 0.00 H new ATOM 0 HD1 TYR A 63 7.121 3.783 1.465 1.00 0.00 H new ATOM 0 HD2 TYR A 63 10.574 1.402 2.215 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.512 5.807 1.477 1.00 0.00 H new ATOM 0 HE2 TYR A 63 11.966 3.425 2.237 1.00 0.00 H new ATOM 0 HH TYR A 63 11.531 5.979 0.992 1.00 0.00 H new ATOM 943 N SER A 64 6.015 2.562 -0.134 1.00 0.00 N ATOM 944 CA SER A 64 5.556 3.723 -0.887 1.00 0.00 C ATOM 945 C SER A 64 4.918 4.754 0.039 1.00 0.00 C ATOM 946 O SER A 64 4.671 4.481 1.214 1.00 0.00 O ATOM 947 CB SER A 64 4.555 3.297 -1.962 1.00 0.00 C ATOM 948 OG SER A 64 4.275 4.364 -2.851 1.00 0.00 O ATOM 0 H SER A 64 5.401 2.287 0.632 1.00 0.00 H new ATOM 0 HA SER A 64 6.422 4.179 -1.367 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.955 2.450 -2.520 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.632 2.961 -1.490 1.00 0.00 H new ATOM 0 HG SER A 64 5.009 5.013 -2.825 1.00 0.00 H new ATOM 954 N PHE A 65 4.652 5.939 -0.499 1.00 0.00 N ATOM 955 CA PHE A 65 4.043 7.012 0.278 1.00 0.00 C ATOM 956 C PHE A 65 2.860 7.621 -0.470 1.00 0.00 C ATOM 957 O PHE A 65 2.912 7.813 -1.684 1.00 0.00 O ATOM 958 CB PHE A 65 5.077 8.097 0.588 1.00 0.00 C ATOM 959 CG PHE A 65 5.863 7.835 1.843 1.00 0.00 C ATOM 960 CD1 PHE A 65 5.214 7.564 3.037 1.00 0.00 C ATOM 961 CD2 PHE A 65 7.247 7.859 1.826 1.00 0.00 C ATOM 962 CE1 PHE A 65 5.934 7.323 4.191 1.00 0.00 C ATOM 963 CE2 PHE A 65 7.972 7.619 2.978 1.00 0.00 C ATOM 964 CZ PHE A 65 7.314 7.350 4.162 1.00 0.00 C ATOM 0 H PHE A 65 4.849 6.181 -1.470 1.00 0.00 H new ATOM 0 HA PHE A 65 3.680 6.588 1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.766 8.182 -0.252 1.00 0.00 H new ATOM 0 HB3 PHE A 65 4.568 9.057 0.681 1.00 0.00 H new ATOM 0 HD1 PHE A 65 4.135 7.541 3.066 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.766 8.068 0.902 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.417 7.113 5.116 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.051 7.642 2.952 1.00 0.00 H new ATOM 0 HZ PHE A 65 7.878 7.161 5.064 1.00 0.00 H new ATOM 974 N VAL A 66 1.795 7.924 0.266 1.00 0.00 N ATOM 975 CA VAL A 66 0.599 8.510 -0.326 1.00 0.00 C ATOM 976 C VAL A 66 -0.093 9.452 0.653 1.00 0.00 C ATOM 977 O VAL A 66 -0.621 9.020 1.678 1.00 0.00 O ATOM 978 CB VAL A 66 -0.399 7.424 -0.769 1.00 0.00 C ATOM 979 CG1 VAL A 66 -1.570 8.047 -1.514 1.00 0.00 C ATOM 980 CG2 VAL A 66 0.297 6.380 -1.629 1.00 0.00 C ATOM 0 H VAL A 66 1.737 7.773 1.273 1.00 0.00 H new ATOM 0 HA VAL A 66 0.923 9.073 -1.201 1.00 0.00 H new ATOM 0 HB VAL A 66 -0.788 6.928 0.120 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -2.265 7.265 -1.819 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -2.083 8.753 -0.861 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -1.203 8.571 -2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -0.423 5.620 -1.933 1.00 0.00 H new ATOM 0 HG22 VAL A 66 0.716 6.858 -2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 66 1.098 5.912 -1.056 1.00 0.00 H new ATOM 990 N ARG A 67 -0.087 10.742 0.330 1.00 0.00 N ATOM 991 CA ARG A 67 -0.712 11.745 1.182 1.00 0.00 C ATOM 992 C ARG A 67 -2.097 12.115 0.658 1.00 0.00 C ATOM 993 O ARG A 67 -2.288 12.303 -0.543 1.00 0.00 O ATOM 994 CB ARG A 67 0.165 12.996 1.263 1.00 0.00 C ATOM 995 CG ARG A 67 1.335 12.858 2.224 1.00 0.00 C ATOM 996 CD ARG A 67 2.526 12.184 1.560 1.00 0.00 C ATOM 997 NE ARG A 67 3.491 13.155 1.051 1.00 0.00 N ATOM 998 CZ ARG A 67 4.464 12.847 0.202 1.00 0.00 C ATOM 999 NH1 ARG A 67 4.601 11.601 -0.231 1.00 0.00 N ATOM 1000 NH2 ARG A 67 5.304 13.786 -0.214 1.00 0.00 N ATOM 0 H ARG A 67 0.344 11.116 -0.516 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.820 11.321 2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 67 0.548 13.226 0.269 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.450 13.841 1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.628 13.844 2.585 1.00 0.00 H new ATOM 0 HG3 ARG A 67 1.026 12.278 3.094 1.00 0.00 H new ATOM 0 HD2 ARG A 67 3.017 11.527 2.278 1.00 0.00 H new ATOM 0 HD3 ARG A 67 2.177 11.556 0.740 1.00 0.00 H new ATOM 0 HE ARG A 67 3.413 14.122 1.365 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.958 10.877 0.088 1.00 0.00 H new ATOM 0 HH12 ARG A 67 5.349 11.367 -0.883 1.00 0.00 H new ATOM 0 HH21 ARG A 67 5.202 14.745 0.119 1.00 0.00 H new ATOM 0 HH22 ARG A 67 6.051 13.549 -0.866 1.00 0.00 H new ATOM 1014 N PHE A 68 -3.060 12.218 1.567 1.00 0.00 N ATOM 1015 CA PHE A 68 -4.428 12.564 1.197 1.00 0.00 C ATOM 1016 C PHE A 68 -4.775 13.977 1.659 1.00 0.00 C ATOM 1017 O PHE A 68 -4.251 14.460 2.662 1.00 0.00 O ATOM 1018 CB PHE A 68 -5.412 11.561 1.802 1.00 0.00 C ATOM 1019 CG PHE A 68 -5.371 10.211 1.146 1.00 0.00 C ATOM 1020 CD1 PHE A 68 -4.333 9.331 1.404 1.00 0.00 C ATOM 1021 CD2 PHE A 68 -6.371 9.822 0.269 1.00 0.00 C ATOM 1022 CE1 PHE A 68 -4.292 8.088 0.802 1.00 0.00 C ATOM 1023 CE2 PHE A 68 -6.337 8.580 -0.336 1.00 0.00 C ATOM 1024 CZ PHE A 68 -5.296 7.712 -0.070 1.00 0.00 C ATOM 0 H PHE A 68 -2.919 12.067 2.566 1.00 0.00 H new ATOM 0 HA PHE A 68 -4.505 12.527 0.110 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.195 11.447 2.864 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.422 11.963 1.725 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -3.546 9.620 2.084 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -7.186 10.497 0.056 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.477 7.412 1.013 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -7.124 8.288 -1.016 1.00 0.00 H new ATOM 0 HZ PHE A 68 -5.267 6.741 -0.543 1.00 0.00 H new ATOM 1034 N SER A 69 -5.663 14.633 0.919 1.00 0.00 N ATOM 1035 CA SER A 69 -6.077 15.991 1.249 1.00 0.00 C ATOM 1036 C SER A 69 -6.828 16.023 2.577 1.00 0.00 C ATOM 1037 O SER A 69 -6.964 17.075 3.203 1.00 0.00 O ATOM 1038 CB SER A 69 -6.961 16.562 0.137 1.00 0.00 C ATOM 1039 OG SER A 69 -7.913 15.606 -0.297 1.00 0.00 O ATOM 0 H SER A 69 -6.109 14.246 0.087 1.00 0.00 H new ATOM 0 HA SER A 69 -5.181 16.604 1.343 1.00 0.00 H new ATOM 0 HB2 SER A 69 -7.474 17.454 0.497 1.00 0.00 H new ATOM 0 HB3 SER A 69 -6.340 16.870 -0.704 1.00 0.00 H new ATOM 0 HG SER A 69 -8.467 15.994 -1.006 1.00 0.00 H new ATOM 1045 N THR A 70 -7.314 14.861 3.002 1.00 0.00 N ATOM 1046 CA THR A 70 -8.052 14.754 4.255 1.00 0.00 C ATOM 1047 C THR A 70 -7.619 13.524 5.044 1.00 0.00 C ATOM 1048 O THR A 70 -6.890 12.671 4.535 1.00 0.00 O ATOM 1049 CB THR A 70 -9.571 14.683 4.008 1.00 0.00 C ATOM 1050 OG1 THR A 70 -9.886 13.528 3.220 1.00 0.00 O ATOM 1051 CG2 THR A 70 -10.063 15.936 3.299 1.00 0.00 C ATOM 0 H THR A 70 -7.210 13.981 2.497 1.00 0.00 H new ATOM 0 HA THR A 70 -7.827 15.651 4.832 1.00 0.00 H new ATOM 0 HB THR A 70 -10.071 14.611 4.974 1.00 0.00 H new ATOM 0 HG1 THR A 70 -10.853 13.489 3.069 1.00 0.00 H new ATOM 0 HG21 THR A 70 -11.138 15.863 3.135 1.00 0.00 H new ATOM 0 HG22 THR A 70 -9.848 16.810 3.914 1.00 0.00 H new ATOM 0 HG23 THR A 70 -9.556 16.034 2.339 1.00 0.00 H new ATOM 1059 N HIS A 71 -8.073 13.436 6.290 1.00 0.00 N ATOM 1060 CA HIS A 71 -7.733 12.308 7.151 1.00 0.00 C ATOM 1061 C HIS A 71 -8.676 11.134 6.906 1.00 0.00 C ATOM 1062 O HIS A 71 -8.267 9.976 6.966 1.00 0.00 O ATOM 1063 CB HIS A 71 -7.790 12.725 8.621 1.00 0.00 C ATOM 1064 CG HIS A 71 -7.050 11.798 9.535 1.00 0.00 C ATOM 1065 ND1 HIS A 71 -5.676 11.789 9.645 1.00 0.00 N ATOM 1066 CD2 HIS A 71 -7.501 10.848 10.387 1.00 0.00 C ATOM 1067 CE1 HIS A 71 -5.313 10.871 10.524 1.00 0.00 C ATOM 1068 NE2 HIS A 71 -6.402 10.286 10.989 1.00 0.00 N ATOM 0 H HIS A 71 -8.677 14.132 6.726 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.718 11.992 6.910 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -7.376 13.728 8.722 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -8.832 12.777 8.935 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -5.039 12.396 9.129 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.533 10.582 10.561 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -4.299 10.639 10.813 1.00 0.00 H new ATOM 1076 N GLU A 72 -9.939 11.443 6.630 1.00 0.00 N ATOM 1077 CA GLU A 72 -10.940 10.414 6.378 1.00 0.00 C ATOM 1078 C GLU A 72 -10.538 9.546 5.189 1.00 0.00 C ATOM 1079 O GLU A 72 -10.307 8.345 5.332 1.00 0.00 O ATOM 1080 CB GLU A 72 -12.306 11.051 6.120 1.00 0.00 C ATOM 1081 CG GLU A 72 -13.176 11.150 7.362 1.00 0.00 C ATOM 1082 CD GLU A 72 -13.488 12.584 7.744 1.00 0.00 C ATOM 1083 OE1 GLU A 72 -14.195 13.263 6.971 1.00 0.00 O ATOM 1084 OE2 GLU A 72 -13.023 13.027 8.815 1.00 0.00 O ATOM 0 H GLU A 72 -10.293 12.398 6.575 1.00 0.00 H new ATOM 0 HA GLU A 72 -11.005 9.781 7.263 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -12.160 12.050 5.709 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -12.832 10.469 5.364 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -14.109 10.612 7.191 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -12.672 10.658 8.194 1.00 0.00 H new ATOM 1091 N SER A 73 -10.460 10.161 4.014 1.00 0.00 N ATOM 1092 CA SER A 73 -10.091 9.445 2.798 1.00 0.00 C ATOM 1093 C SER A 73 -8.983 8.434 3.078 1.00 0.00 C ATOM 1094 O SER A 73 -9.141 7.239 2.829 1.00 0.00 O ATOM 1095 CB SER A 73 -9.638 10.430 1.719 1.00 0.00 C ATOM 1096 OG SER A 73 -10.586 10.507 0.667 1.00 0.00 O ATOM 0 H SER A 73 -10.647 11.154 3.878 1.00 0.00 H new ATOM 0 HA SER A 73 -10.969 8.906 2.442 1.00 0.00 H new ATOM 0 HB2 SER A 73 -9.498 11.417 2.159 1.00 0.00 H new ATOM 0 HB3 SER A 73 -8.672 10.119 1.320 1.00 0.00 H new ATOM 0 HG SER A 73 -10.274 11.144 -0.009 1.00 0.00 H new ATOM 1102 N ALA A 74 -7.862 8.924 3.596 1.00 0.00 N ATOM 1103 CA ALA A 74 -6.727 8.064 3.913 1.00 0.00 C ATOM 1104 C ALA A 74 -7.137 6.942 4.861 1.00 0.00 C ATOM 1105 O ALA A 74 -6.766 5.785 4.665 1.00 0.00 O ATOM 1106 CB ALA A 74 -5.597 8.883 4.518 1.00 0.00 C ATOM 0 H ALA A 74 -7.715 9.911 3.805 1.00 0.00 H new ATOM 0 HA ALA A 74 -6.376 7.611 2.986 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.757 8.228 4.750 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.278 9.645 3.806 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.945 9.364 5.432 1.00 0.00 H new ATOM 1112 N ALA A 75 -7.903 7.292 5.889 1.00 0.00 N ATOM 1113 CA ALA A 75 -8.363 6.314 6.866 1.00 0.00 C ATOM 1114 C ALA A 75 -9.164 5.202 6.196 1.00 0.00 C ATOM 1115 O ALA A 75 -9.156 4.057 6.649 1.00 0.00 O ATOM 1116 CB ALA A 75 -9.199 6.993 7.941 1.00 0.00 C ATOM 0 H ALA A 75 -8.218 8.246 6.066 1.00 0.00 H new ATOM 0 HA ALA A 75 -7.486 5.865 7.332 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -9.536 6.250 8.664 1.00 0.00 H new ATOM 0 HB2 ALA A 75 -8.597 7.746 8.449 1.00 0.00 H new ATOM 0 HB3 ALA A 75 -10.065 7.470 7.481 1.00 0.00 H new ATOM 1122 N HIS A 76 -9.855 5.547 5.114 1.00 0.00 N ATOM 1123 CA HIS A 76 -10.661 4.577 4.381 1.00 0.00 C ATOM 1124 C HIS A 76 -9.774 3.582 3.639 1.00 0.00 C ATOM 1125 O HIS A 76 -10.080 2.392 3.573 1.00 0.00 O ATOM 1126 CB HIS A 76 -11.582 5.292 3.392 1.00 0.00 C ATOM 1127 CG HIS A 76 -12.913 5.661 3.972 1.00 0.00 C ATOM 1128 ND1 HIS A 76 -13.717 4.762 4.640 1.00 0.00 N ATOM 1129 CD2 HIS A 76 -13.579 6.839 3.981 1.00 0.00 C ATOM 1130 CE1 HIS A 76 -14.821 5.371 5.034 1.00 0.00 C ATOM 1131 NE2 HIS A 76 -14.762 6.632 4.648 1.00 0.00 N ATOM 0 H HIS A 76 -9.873 6.490 4.726 1.00 0.00 H new ATOM 0 HA HIS A 76 -11.268 4.028 5.101 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -11.087 6.195 3.035 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -11.738 4.651 2.525 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -13.243 7.768 3.545 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -15.634 4.915 5.579 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -15.478 7.338 4.817 1.00 0.00 H new ATOM 1139 N ALA A 77 -8.673 4.078 3.084 1.00 0.00 N ATOM 1140 CA ALA A 77 -7.741 3.232 2.348 1.00 0.00 C ATOM 1141 C ALA A 77 -6.930 2.356 3.297 1.00 0.00 C ATOM 1142 O ALA A 77 -6.641 1.198 2.993 1.00 0.00 O ATOM 1143 CB ALA A 77 -6.815 4.086 1.494 1.00 0.00 C ATOM 0 H ALA A 77 -8.405 5.061 3.130 1.00 0.00 H new ATOM 0 HA ALA A 77 -8.319 2.578 1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -6.124 3.442 0.950 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -7.406 4.666 0.785 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -6.251 4.763 2.135 1.00 0.00 H new ATOM 1149 N ILE A 78 -6.564 2.916 4.445 1.00 0.00 N ATOM 1150 CA ILE A 78 -5.787 2.185 5.437 1.00 0.00 C ATOM 1151 C ILE A 78 -6.600 1.047 6.044 1.00 0.00 C ATOM 1152 O ILE A 78 -6.183 -0.112 6.020 1.00 0.00 O ATOM 1153 CB ILE A 78 -5.301 3.112 6.567 1.00 0.00 C ATOM 1154 CG1 ILE A 78 -4.324 4.153 6.018 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -4.648 2.299 7.676 1.00 0.00 C ATOM 1156 CD1 ILE A 78 -3.949 5.221 7.022 1.00 0.00 C ATOM 0 H ILE A 78 -6.793 3.874 4.711 1.00 0.00 H new ATOM 0 HA ILE A 78 -4.922 1.773 4.918 1.00 0.00 H new ATOM 0 HB ILE A 78 -6.163 3.634 6.984 1.00 0.00 H new ATOM 0 HG12 ILE A 78 -3.418 3.648 5.682 1.00 0.00 H new ATOM 0 HG13 ILE A 78 -4.767 4.628 5.143 1.00 0.00 H new ATOM 0 HG21 ILE A 78 -4.310 2.968 8.467 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -5.371 1.592 8.083 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -3.795 1.753 7.273 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -3.254 5.924 6.563 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -4.846 5.753 7.340 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -3.477 4.757 7.888 1.00 0.00 H new ATOM 1168 N VAL A 79 -7.766 1.383 6.587 1.00 0.00 N ATOM 1169 CA VAL A 79 -8.640 0.389 7.198 1.00 0.00 C ATOM 1170 C VAL A 79 -8.865 -0.793 6.263 1.00 0.00 C ATOM 1171 O VAL A 79 -8.923 -1.943 6.702 1.00 0.00 O ATOM 1172 CB VAL A 79 -10.005 0.998 7.574 1.00 0.00 C ATOM 1173 CG1 VAL A 79 -9.848 1.998 8.710 1.00 0.00 C ATOM 1174 CG2 VAL A 79 -10.648 1.653 6.361 1.00 0.00 C ATOM 0 H VAL A 79 -8.127 2.337 6.616 1.00 0.00 H new ATOM 0 HA VAL A 79 -8.142 0.043 8.104 1.00 0.00 H new ATOM 0 HB VAL A 79 -10.660 0.196 7.915 1.00 0.00 H new ATOM 0 HG11 VAL A 79 -10.822 2.418 8.962 1.00 0.00 H new ATOM 0 HG12 VAL A 79 -9.433 1.495 9.583 1.00 0.00 H new ATOM 0 HG13 VAL A 79 -9.177 2.799 8.400 1.00 0.00 H new ATOM 0 HG21 VAL A 79 -11.611 2.078 6.645 1.00 0.00 H new ATOM 0 HG22 VAL A 79 -9.998 2.444 5.988 1.00 0.00 H new ATOM 0 HG23 VAL A 79 -10.796 0.907 5.580 1.00 0.00 H new ATOM 1184 N SER A 80 -8.989 -0.505 4.971 1.00 0.00 N ATOM 1185 CA SER A 80 -9.210 -1.546 3.973 1.00 0.00 C ATOM 1186 C SER A 80 -7.886 -2.151 3.518 1.00 0.00 C ATOM 1187 O SER A 80 -7.575 -3.301 3.831 1.00 0.00 O ATOM 1188 CB SER A 80 -9.963 -0.975 2.770 1.00 0.00 C ATOM 1189 OG SER A 80 -10.312 -2.000 1.854 1.00 0.00 O ATOM 0 H SER A 80 -8.940 0.440 4.591 1.00 0.00 H new ATOM 0 HA SER A 80 -9.811 -2.332 4.430 1.00 0.00 H new ATOM 0 HB2 SER A 80 -10.864 -0.464 3.110 1.00 0.00 H new ATOM 0 HB3 SER A 80 -9.344 -0.231 2.269 1.00 0.00 H new ATOM 0 HG SER A 80 -10.793 -1.610 1.095 1.00 0.00 H new ATOM 1195 N VAL A 81 -7.109 -1.369 2.776 1.00 0.00 N ATOM 1196 CA VAL A 81 -5.817 -1.826 2.277 1.00 0.00 C ATOM 1197 C VAL A 81 -5.059 -2.605 3.347 1.00 0.00 C ATOM 1198 O VAL A 81 -4.329 -3.547 3.042 1.00 0.00 O ATOM 1199 CB VAL A 81 -4.947 -0.645 1.806 1.00 0.00 C ATOM 1200 CG1 VAL A 81 -3.606 -1.143 1.288 1.00 0.00 C ATOM 1201 CG2 VAL A 81 -5.674 0.159 0.740 1.00 0.00 C ATOM 0 H VAL A 81 -7.352 -0.416 2.507 1.00 0.00 H new ATOM 0 HA VAL A 81 -6.019 -2.480 1.429 1.00 0.00 H new ATOM 0 HB VAL A 81 -4.760 0.009 2.658 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -3.005 -0.295 0.960 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -3.082 -1.672 2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -3.769 -1.819 0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -5.045 0.989 0.419 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -5.892 -0.482 -0.114 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -6.606 0.547 1.150 1.00 0.00 H new ATOM 1211 N ASN A 82 -5.240 -2.207 4.601 1.00 0.00 N ATOM 1212 CA ASN A 82 -4.573 -2.869 5.717 1.00 0.00 C ATOM 1213 C ASN A 82 -4.901 -4.358 5.741 1.00 0.00 C ATOM 1214 O ASN A 82 -5.950 -4.766 6.238 1.00 0.00 O ATOM 1215 CB ASN A 82 -4.987 -2.223 7.041 1.00 0.00 C ATOM 1216 CG ASN A 82 -4.628 -3.079 8.240 1.00 0.00 C ATOM 1217 OD1 ASN A 82 -5.504 -3.557 8.961 1.00 0.00 O ATOM 1218 ND2 ASN A 82 -3.333 -3.278 8.457 1.00 0.00 N ATOM 0 H ASN A 82 -5.843 -1.430 4.871 1.00 0.00 H new ATOM 0 HA ASN A 82 -3.497 -2.754 5.585 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.503 -1.251 7.134 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -6.062 -2.045 7.034 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -3.030 -3.847 9.248 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -2.642 -2.862 7.833 1.00 0.00 H new ATOM 1225 N GLY A 83 -3.996 -5.167 5.198 1.00 0.00 N ATOM 1226 CA GLY A 83 -4.207 -6.602 5.168 1.00 0.00 C ATOM 1227 C GLY A 83 -4.638 -7.096 3.800 1.00 0.00 C ATOM 1228 O GLY A 83 -5.210 -8.179 3.676 1.00 0.00 O ATOM 0 H GLY A 83 -3.121 -4.854 4.778 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -3.287 -7.108 5.460 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -4.965 -6.870 5.903 1.00 0.00 H new ATOM 1232 N THR A 84 -4.366 -6.299 2.773 1.00 0.00 N ATOM 1233 CA THR A 84 -4.732 -6.659 1.409 1.00 0.00 C ATOM 1234 C THR A 84 -3.527 -7.185 0.636 1.00 0.00 C ATOM 1235 O THR A 84 -2.381 -6.894 0.980 1.00 0.00 O ATOM 1236 CB THR A 84 -5.328 -5.458 0.651 1.00 0.00 C ATOM 1237 OG1 THR A 84 -4.361 -4.406 0.561 1.00 0.00 O ATOM 1238 CG2 THR A 84 -6.579 -4.944 1.349 1.00 0.00 C ATOM 0 H THR A 84 -3.893 -5.399 2.859 1.00 0.00 H new ATOM 0 HA THR A 84 -5.485 -7.444 1.482 1.00 0.00 H new ATOM 0 HB THR A 84 -5.599 -5.789 -0.352 1.00 0.00 H new ATOM 0 HG1 THR A 84 -4.203 -4.030 1.452 1.00 0.00 H new ATOM 0 HG21 THR A 84 -6.982 -4.096 0.795 1.00 0.00 H new ATOM 0 HG22 THR A 84 -7.325 -5.738 1.390 1.00 0.00 H new ATOM 0 HG23 THR A 84 -6.327 -4.630 2.362 1.00 0.00 H new ATOM 1246 N THR A 85 -3.794 -7.960 -0.410 1.00 0.00 N ATOM 1247 CA THR A 85 -2.732 -8.527 -1.230 1.00 0.00 C ATOM 1248 C THR A 85 -2.761 -7.952 -2.642 1.00 0.00 C ATOM 1249 O THR A 85 -3.668 -8.244 -3.422 1.00 0.00 O ATOM 1250 CB THR A 85 -2.842 -10.062 -1.312 1.00 0.00 C ATOM 1251 OG1 THR A 85 -3.073 -10.605 -0.007 1.00 0.00 O ATOM 1252 CG2 THR A 85 -1.576 -10.665 -1.901 1.00 0.00 C ATOM 0 H THR A 85 -4.737 -8.209 -0.709 1.00 0.00 H new ATOM 0 HA THR A 85 -1.789 -8.263 -0.751 1.00 0.00 H new ATOM 0 HB THR A 85 -3.680 -10.311 -1.963 1.00 0.00 H new ATOM 0 HG1 THR A 85 -3.144 -11.581 -0.066 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.678 -11.749 -1.949 1.00 0.00 H new ATOM 0 HG22 THR A 85 -1.418 -10.271 -2.905 1.00 0.00 H new ATOM 0 HG23 THR A 85 -0.724 -10.408 -1.272 1.00 0.00 H new ATOM 1260 N ILE A 86 -1.764 -7.135 -2.964 1.00 0.00 N ATOM 1261 CA ILE A 86 -1.676 -6.521 -4.284 1.00 0.00 C ATOM 1262 C ILE A 86 -0.610 -7.202 -5.136 1.00 0.00 C ATOM 1263 O ILE A 86 0.562 -7.244 -4.764 1.00 0.00 O ATOM 1264 CB ILE A 86 -1.354 -5.018 -4.185 1.00 0.00 C ATOM 1265 CG1 ILE A 86 -2.523 -4.267 -3.543 1.00 0.00 C ATOM 1266 CG2 ILE A 86 -1.044 -4.451 -5.562 1.00 0.00 C ATOM 1267 CD1 ILE A 86 -2.190 -2.840 -3.166 1.00 0.00 C ATOM 0 H ILE A 86 -1.006 -6.883 -2.330 1.00 0.00 H new ATOM 0 HA ILE A 86 -2.651 -6.645 -4.756 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.474 -4.889 -3.555 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -3.366 -4.265 -4.234 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -2.844 -4.805 -2.651 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -0.819 -3.388 -5.475 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -0.184 -4.971 -5.985 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -1.907 -4.587 -6.214 1.00 0.00 H new ATOM 0 HD11 ILE A 86 -3.064 -2.369 -2.717 1.00 0.00 H new ATOM 0 HD12 ILE A 86 -1.367 -2.835 -2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -1.898 -2.287 -4.058 1.00 0.00 H new ATOM 1279 N GLU A 87 -1.026 -7.732 -6.282 1.00 0.00 N ATOM 1280 CA GLU A 87 -0.107 -8.410 -7.188 1.00 0.00 C ATOM 1281 C GLU A 87 0.536 -9.616 -6.509 1.00 0.00 C ATOM 1282 O GLU A 87 1.595 -10.084 -6.925 1.00 0.00 O ATOM 1283 CB GLU A 87 0.977 -7.442 -7.668 1.00 0.00 C ATOM 1284 CG GLU A 87 0.444 -6.303 -8.521 1.00 0.00 C ATOM 1285 CD GLU A 87 0.397 -6.652 -9.996 1.00 0.00 C ATOM 1286 OE1 GLU A 87 1.476 -6.853 -10.591 1.00 0.00 O ATOM 1287 OE2 GLU A 87 -0.718 -6.724 -10.554 1.00 0.00 O ATOM 0 H GLU A 87 -1.993 -7.705 -6.605 1.00 0.00 H new ATOM 0 HA GLU A 87 -0.677 -8.761 -8.048 1.00 0.00 H new ATOM 0 HB2 GLU A 87 1.490 -7.026 -6.801 1.00 0.00 H new ATOM 0 HB3 GLU A 87 1.719 -7.997 -8.241 1.00 0.00 H new ATOM 0 HG2 GLU A 87 -0.557 -6.038 -8.182 1.00 0.00 H new ATOM 0 HG3 GLU A 87 1.072 -5.423 -8.379 1.00 0.00 H new ATOM 1294 N GLY A 88 -0.112 -10.113 -5.460 1.00 0.00 N ATOM 1295 CA GLY A 88 0.410 -11.259 -4.740 1.00 0.00 C ATOM 1296 C GLY A 88 1.353 -10.860 -3.621 1.00 0.00 C ATOM 1297 O GLY A 88 2.075 -11.697 -3.080 1.00 0.00 O ATOM 0 H GLY A 88 -0.990 -9.742 -5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.419 -11.832 -4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 88 0.934 -11.914 -5.436 1.00 0.00 H new ATOM 1301 N HIS A 89 1.347 -9.577 -3.274 1.00 0.00 N ATOM 1302 CA HIS A 89 2.209 -9.067 -2.213 1.00 0.00 C ATOM 1303 C HIS A 89 1.387 -8.378 -1.129 1.00 0.00 C ATOM 1304 O HIS A 89 0.613 -7.462 -1.410 1.00 0.00 O ATOM 1305 CB HIS A 89 3.238 -8.093 -2.787 1.00 0.00 C ATOM 1306 CG HIS A 89 4.197 -8.729 -3.745 1.00 0.00 C ATOM 1307 ND1 HIS A 89 5.280 -9.480 -3.340 1.00 0.00 N ATOM 1308 CD2 HIS A 89 4.230 -8.725 -5.099 1.00 0.00 C ATOM 1309 CE1 HIS A 89 5.938 -9.909 -4.402 1.00 0.00 C ATOM 1310 NE2 HIS A 89 5.321 -9.465 -5.482 1.00 0.00 N ATOM 0 H HIS A 89 0.755 -8.871 -3.712 1.00 0.00 H new ATOM 0 HA HIS A 89 2.731 -9.912 -1.765 1.00 0.00 H new ATOM 0 HB2 HIS A 89 2.715 -7.282 -3.294 1.00 0.00 H new ATOM 0 HB3 HIS A 89 3.800 -7.646 -1.967 1.00 0.00 H new ATOM 0 HD2 HIS A 89 3.528 -8.231 -5.755 1.00 0.00 H new ATOM 0 HE1 HIS A 89 6.829 -10.519 -4.389 1.00 0.00 H new ATOM 0 HE2 HIS A 89 5.608 -9.643 -6.444 1.00 0.00 H new ATOM 1318 N VAL A 90 1.557 -8.825 0.111 1.00 0.00 N ATOM 1319 CA VAL A 90 0.832 -8.251 1.238 1.00 0.00 C ATOM 1320 C VAL A 90 1.298 -6.827 1.524 1.00 0.00 C ATOM 1321 O VAL A 90 2.444 -6.605 1.916 1.00 0.00 O ATOM 1322 CB VAL A 90 1.005 -9.101 2.510 1.00 0.00 C ATOM 1323 CG1 VAL A 90 2.453 -9.542 2.665 1.00 0.00 C ATOM 1324 CG2 VAL A 90 0.541 -8.329 3.735 1.00 0.00 C ATOM 0 H VAL A 90 2.191 -9.584 0.361 1.00 0.00 H new ATOM 0 HA VAL A 90 -0.222 -8.237 0.961 1.00 0.00 H new ATOM 0 HB VAL A 90 0.386 -9.993 2.416 1.00 0.00 H new ATOM 0 HG11 VAL A 90 2.556 -10.142 3.569 1.00 0.00 H new ATOM 0 HG12 VAL A 90 2.747 -10.137 1.800 1.00 0.00 H new ATOM 0 HG13 VAL A 90 3.095 -8.664 2.737 1.00 0.00 H new ATOM 0 HG21 VAL A 90 0.671 -8.946 4.624 1.00 0.00 H new ATOM 0 HG22 VAL A 90 1.131 -7.418 3.836 1.00 0.00 H new ATOM 0 HG23 VAL A 90 -0.512 -8.069 3.624 1.00 0.00 H new ATOM 1334 N VAL A 91 0.403 -5.866 1.326 1.00 0.00 N ATOM 1335 CA VAL A 91 0.720 -4.464 1.565 1.00 0.00 C ATOM 1336 C VAL A 91 0.416 -4.067 3.005 1.00 0.00 C ATOM 1337 O VAL A 91 -0.443 -4.662 3.656 1.00 0.00 O ATOM 1338 CB VAL A 91 -0.064 -3.540 0.614 1.00 0.00 C ATOM 1339 CG1 VAL A 91 0.299 -3.832 -0.835 1.00 0.00 C ATOM 1340 CG2 VAL A 91 -1.561 -3.692 0.837 1.00 0.00 C ATOM 0 H VAL A 91 -0.549 -6.033 1.000 1.00 0.00 H new ATOM 0 HA VAL A 91 1.787 -4.347 1.377 1.00 0.00 H new ATOM 0 HB VAL A 91 0.210 -2.508 0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 91 -0.265 -3.170 -1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 91 1.366 -3.668 -0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 91 0.056 -4.868 -1.069 1.00 0.00 H new ATOM 0 HG21 VAL A 91 -2.099 -3.032 0.157 1.00 0.00 H new ATOM 0 HG22 VAL A 91 -1.854 -4.725 0.648 1.00 0.00 H new ATOM 0 HG23 VAL A 91 -1.804 -3.428 1.866 1.00 0.00 H new ATOM 1350 N LYS A 92 1.125 -3.059 3.499 1.00 0.00 N ATOM 1351 CA LYS A 92 0.931 -2.580 4.862 1.00 0.00 C ATOM 1352 C LYS A 92 0.598 -1.092 4.875 1.00 0.00 C ATOM 1353 O LYS A 92 1.436 -0.256 4.532 1.00 0.00 O ATOM 1354 CB LYS A 92 2.185 -2.841 5.699 1.00 0.00 C ATOM 1355 CG LYS A 92 2.088 -4.080 6.572 1.00 0.00 C ATOM 1356 CD LYS A 92 3.449 -4.494 7.107 1.00 0.00 C ATOM 1357 CE LYS A 92 3.705 -5.977 6.889 1.00 0.00 C ATOM 1358 NZ LYS A 92 3.182 -6.801 8.015 1.00 0.00 N ATOM 0 H LYS A 92 1.841 -2.557 2.974 1.00 0.00 H new ATOM 0 HA LYS A 92 0.092 -3.125 5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 92 3.041 -2.943 5.033 1.00 0.00 H new ATOM 0 HB3 LYS A 92 2.375 -1.975 6.333 1.00 0.00 H new ATOM 0 HG2 LYS A 92 1.412 -3.887 7.405 1.00 0.00 H new ATOM 0 HG3 LYS A 92 1.658 -4.899 5.996 1.00 0.00 H new ATOM 0 HD2 LYS A 92 4.228 -3.913 6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 92 3.508 -4.266 8.171 1.00 0.00 H new ATOM 0 HE2 LYS A 92 3.235 -6.294 5.958 1.00 0.00 H new ATOM 0 HE3 LYS A 92 4.776 -6.149 6.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 3.376 -7.806 7.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 3.649 -6.516 8.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 2.156 -6.657 8.103 1.00 0.00 H new ATOM 1372 N CYS A 93 -0.627 -0.767 5.272 1.00 0.00 N ATOM 1373 CA CYS A 93 -1.070 0.622 5.330 1.00 0.00 C ATOM 1374 C CYS A 93 -0.929 1.179 6.743 1.00 0.00 C ATOM 1375 O CYS A 93 -1.518 0.655 7.689 1.00 0.00 O ATOM 1376 CB CYS A 93 -2.522 0.735 4.867 1.00 0.00 C ATOM 1377 SG CYS A 93 -2.730 1.606 3.295 1.00 0.00 S ATOM 0 H CYS A 93 -1.332 -1.446 5.559 1.00 0.00 H new ATOM 0 HA CYS A 93 -0.437 1.208 4.663 1.00 0.00 H new ATOM 0 HB2 CYS A 93 -2.941 -0.267 4.773 1.00 0.00 H new ATOM 0 HB3 CYS A 93 -3.098 1.251 5.635 1.00 0.00 H new ATOM 0 HG CYS A 93 -1.717 1.351 2.520 1.00 0.00 H new ATOM 1383 N TYR A 94 -0.144 2.242 6.878 1.00 0.00 N ATOM 1384 CA TYR A 94 0.077 2.867 8.176 1.00 0.00 C ATOM 1385 C TYR A 94 -0.006 4.387 8.070 1.00 0.00 C ATOM 1386 O TYR A 94 -0.284 4.931 7.001 1.00 0.00 O ATOM 1387 CB TYR A 94 1.441 2.459 8.737 1.00 0.00 C ATOM 1388 CG TYR A 94 1.595 0.967 8.926 1.00 0.00 C ATOM 1389 CD1 TYR A 94 0.680 0.244 9.683 1.00 0.00 C ATOM 1390 CD2 TYR A 94 2.655 0.279 8.349 1.00 0.00 C ATOM 1391 CE1 TYR A 94 0.816 -1.119 9.860 1.00 0.00 C ATOM 1392 CE2 TYR A 94 2.799 -1.085 8.519 1.00 0.00 C ATOM 1393 CZ TYR A 94 1.877 -1.779 9.275 1.00 0.00 C ATOM 1394 OH TYR A 94 2.018 -3.137 9.449 1.00 0.00 O ATOM 0 H TYR A 94 0.349 2.688 6.105 1.00 0.00 H new ATOM 0 HA TYR A 94 -0.705 2.524 8.853 1.00 0.00 H new ATOM 0 HB2 TYR A 94 2.222 2.814 8.065 1.00 0.00 H new ATOM 0 HB3 TYR A 94 1.594 2.956 9.695 1.00 0.00 H new ATOM 0 HD1 TYR A 94 -0.152 0.758 10.141 1.00 0.00 H new ATOM 0 HD2 TYR A 94 3.379 0.819 7.757 1.00 0.00 H new ATOM 0 HE1 TYR A 94 0.096 -1.665 10.452 1.00 0.00 H new ATOM 0 HE2 TYR A 94 3.629 -1.605 8.063 1.00 0.00 H new ATOM 0 HH TYR A 94 1.135 -3.546 9.562 1.00 0.00 H new ATOM 1404 N TRP A 95 0.238 5.066 9.185 1.00 0.00 N ATOM 1405 CA TRP A 95 0.192 6.523 9.218 1.00 0.00 C ATOM 1406 C TRP A 95 1.588 7.116 9.067 1.00 0.00 C ATOM 1407 O TRP A 95 2.307 7.295 10.050 1.00 0.00 O ATOM 1408 CB TRP A 95 -0.441 7.004 10.525 1.00 0.00 C ATOM 1409 CG TRP A 95 -1.940 6.985 10.502 1.00 0.00 C ATOM 1410 CD1 TRP A 95 -2.762 6.241 11.297 1.00 0.00 C ATOM 1411 CD2 TRP A 95 -2.793 7.745 9.638 1.00 0.00 C ATOM 1412 NE1 TRP A 95 -4.075 6.490 10.980 1.00 0.00 N ATOM 1413 CE2 TRP A 95 -4.121 7.411 9.966 1.00 0.00 C ATOM 1414 CE3 TRP A 95 -2.563 8.676 8.621 1.00 0.00 C ATOM 1415 CZ2 TRP A 95 -5.213 7.975 9.312 1.00 0.00 C ATOM 1416 CZ3 TRP A 95 -3.648 9.235 7.973 1.00 0.00 C ATOM 1417 CH2 TRP A 95 -4.959 8.883 8.320 1.00 0.00 C ATOM 0 H TRP A 95 0.470 4.631 10.078 1.00 0.00 H new ATOM 0 HA TRP A 95 -0.418 6.861 8.380 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -0.089 6.376 11.343 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -0.101 8.018 10.733 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -2.429 5.557 12.063 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -4.885 6.059 11.427 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -1.556 8.953 8.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -6.224 7.706 9.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -3.483 9.956 7.186 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -5.786 9.337 7.794 1.00 0.00 H new ATOM 1428 N GLY A 96 1.967 7.419 7.829 1.00 0.00 N ATOM 1429 CA GLY A 96 3.277 7.989 7.573 1.00 0.00 C ATOM 1430 C GLY A 96 3.724 8.934 8.671 1.00 0.00 C ATOM 1431 O GLY A 96 4.549 8.575 9.512 1.00 0.00 O ATOM 0 H GLY A 96 1.390 7.280 6.999 1.00 0.00 H new ATOM 0 HA2 GLY A 96 4.006 7.185 7.471 1.00 0.00 H new ATOM 0 HA3 GLY A 96 3.258 8.524 6.623 1.00 0.00 H new