USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 342 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 32 TYR OH : rot 180:sc= 0.0218 USER MOD Set 1.2: A 63 ASN : amide:sc= -0.0178 X(o=0.0039,f=0.27) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.29 K(o=-1.3,f=-9.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -74:sc= -0.176 USER MOD Single : A 50 GLN : amide:sc= -0.0195 X(o=-0.019,f=-0.092) USER MOD Single : A 51 HIS :FLIP no HD1:sc= -2.11! C(o=-2.7!,f=-2.1!) USER MOD Single : A 54 ASN : amide:sc= -5.88! C(o=-5.9!,f=-5.6!) USER MOD Single : A 55 CYS SG : rot 180:sc= -0.149 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -0.217 X(o=-0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.826 -5.850 10.543 1.00 0.00 N ATOM 162 CA GLU A 15 -8.801 -4.510 9.981 1.00 0.00 C ATOM 163 C GLU A 15 -7.397 -3.912 10.097 1.00 0.00 C ATOM 164 O GLU A 15 -6.811 -3.899 11.178 1.00 0.00 O ATOM 165 CB GLU A 15 -9.836 -3.612 10.662 1.00 0.00 C ATOM 166 CG GLU A 15 -9.539 -2.134 10.399 1.00 0.00 C ATOM 167 CD GLU A 15 -10.813 -1.376 10.024 1.00 0.00 C ATOM 168 OE1 GLU A 15 -11.379 -1.707 8.960 1.00 0.00 O ATOM 169 OE2 GLU A 15 -11.193 -0.482 10.811 1.00 0.00 O ATOM 0 HA GLU A 15 -9.061 -4.575 8.925 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.833 -3.857 10.295 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.836 -3.801 11.735 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.093 -1.686 11.287 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.808 -2.044 9.595 1.00 0.00 H new ATOM 174 N VAL A 16 -6.898 -3.432 8.966 1.00 0.00 N ATOM 175 CA VAL A 16 -5.575 -2.834 8.927 1.00 0.00 C ATOM 176 C VAL A 16 -5.577 -1.546 9.752 1.00 0.00 C ATOM 177 O VAL A 16 -6.322 -0.614 9.451 1.00 0.00 O ATOM 178 CB VAL A 16 -5.144 -2.615 7.476 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.058 -1.541 7.383 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.675 -3.925 6.839 1.00 0.00 C ATOM 0 H VAL A 16 -7.387 -3.446 8.071 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.839 -3.503 9.373 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.012 -2.263 6.918 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.769 -1.405 6.341 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.441 -0.601 7.779 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.189 -1.851 7.963 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.374 -3.741 5.808 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.827 -4.319 7.399 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.489 -4.650 6.856 1.00 0.00 H new ATOM 190 N GLU A 17 -4.735 -1.534 10.774 1.00 0.00 N ATOM 191 CA GLU A 17 -4.630 -0.375 11.644 1.00 0.00 C ATOM 192 C GLU A 17 -3.846 0.741 10.950 1.00 0.00 C ATOM 193 O GLU A 17 -4.307 1.878 10.882 1.00 0.00 O ATOM 194 CB GLU A 17 -3.985 -0.749 12.981 1.00 0.00 C ATOM 195 CG GLU A 17 -3.437 0.490 13.691 1.00 0.00 C ATOM 196 CD GLU A 17 -2.981 0.151 15.111 1.00 0.00 C ATOM 197 OE1 GLU A 17 -3.871 0.032 15.980 1.00 0.00 O ATOM 198 OE2 GLU A 17 -1.752 0.020 15.297 1.00 0.00 O ATOM 0 H GLU A 17 -4.119 -2.309 11.020 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.636 -0.010 11.853 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.719 -1.242 13.618 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.178 -1.463 12.813 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.600 0.898 13.124 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.205 1.263 13.727 1.00 0.00 H new ATOM 203 N ARG A 18 -2.674 0.375 10.454 1.00 0.00 N ATOM 204 CA ARG A 18 -1.821 1.331 9.768 1.00 0.00 C ATOM 205 C ARG A 18 -0.508 0.666 9.349 1.00 0.00 C ATOM 206 O ARG A 18 -0.187 -0.429 9.810 1.00 0.00 O ATOM 207 CB ARG A 18 -1.513 2.535 10.660 1.00 0.00 C ATOM 208 CG ARG A 18 -0.320 2.249 11.574 1.00 0.00 C ATOM 209 CD ARG A 18 -0.053 3.428 12.512 1.00 0.00 C ATOM 210 NE ARG A 18 -1.206 3.621 13.421 1.00 0.00 N ATOM 211 CZ ARG A 18 -2.284 4.359 13.120 1.00 0.00 C ATOM 212 NH1 ARG A 18 -2.363 4.977 11.933 1.00 0.00 N ATOM 213 NH2 ARG A 18 -3.282 4.479 14.005 1.00 0.00 N ATOM 0 H ARG A 18 -2.295 -0.570 10.513 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.356 1.677 8.883 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.300 3.406 10.040 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.388 2.779 11.263 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.513 1.350 12.160 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.566 2.052 10.971 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.852 3.245 13.092 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.119 4.334 11.931 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.178 3.164 14.333 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.603 4.886 11.259 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.183 5.538 11.704 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.222 4.009 14.908 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.102 5.041 13.776 1.00 0.00 H new ATOM 224 N ILE A 19 0.217 1.355 8.480 1.00 0.00 N ATOM 225 CA ILE A 19 1.488 0.845 7.995 1.00 0.00 C ATOM 226 C ILE A 19 2.623 1.436 8.834 1.00 0.00 C ATOM 227 O ILE A 19 2.664 2.643 9.068 1.00 0.00 O ATOM 228 CB ILE A 19 1.632 1.107 6.494 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.295 0.920 5.774 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.736 0.238 5.890 1.00 0.00 C ATOM 231 CD1 ILE A 19 -0.076 -0.562 5.685 1.00 0.00 C ATOM 0 H ILE A 19 -0.052 2.262 8.099 1.00 0.00 H new ATOM 0 HA ILE A 19 1.534 -0.238 8.113 1.00 0.00 H new ATOM 0 HB ILE A 19 1.929 2.147 6.355 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.487 1.463 6.304 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.355 1.345 4.772 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.818 0.443 4.823 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.685 0.464 6.377 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.494 -0.814 6.039 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.030 -0.668 5.169 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.696 -1.098 5.133 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.159 -0.977 6.689 1.00 0.00 H new ATOM 242 N VAL A 20 3.517 0.558 9.264 1.00 0.00 N ATOM 243 CA VAL A 20 4.650 0.976 10.071 1.00 0.00 C ATOM 244 C VAL A 20 5.940 0.791 9.268 1.00 0.00 C ATOM 245 O VAL A 20 6.982 1.337 9.628 1.00 0.00 O ATOM 246 CB VAL A 20 4.657 0.214 11.398 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.485 1.169 12.581 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.582 -0.874 11.411 1.00 0.00 C ATOM 0 H VAL A 20 3.479 -0.442 9.068 1.00 0.00 H new ATOM 0 HA VAL A 20 4.571 2.034 10.320 1.00 0.00 H new ATOM 0 HB VAL A 20 5.627 -0.272 11.499 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.494 0.601 13.511 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.302 1.890 12.588 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.536 1.697 12.487 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.609 -1.400 12.365 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.601 -0.418 11.275 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.769 -1.580 10.602 1.00 0.00 H new ATOM 258 N ASP A 21 5.827 0.022 8.197 1.00 0.00 N ATOM 259 CA ASP A 21 6.970 -0.242 7.340 1.00 0.00 C ATOM 260 C ASP A 21 6.490 -0.889 6.040 1.00 0.00 C ATOM 261 O ASP A 21 5.319 -1.244 5.914 1.00 0.00 O ATOM 262 CB ASP A 21 7.952 -1.204 8.013 1.00 0.00 C ATOM 263 CG ASP A 21 9.399 -1.096 7.526 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.633 -0.263 6.624 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.237 -1.849 8.067 1.00 0.00 O ATOM 0 H ASP A 21 4.960 -0.428 7.902 1.00 0.00 H new ATOM 0 HA ASP A 21 7.470 0.706 7.144 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.932 -1.026 9.088 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.605 -2.225 7.852 1.00 0.00 H new ATOM 269 N LYS A 22 7.419 -1.024 5.105 1.00 0.00 N ATOM 270 CA LYS A 22 7.104 -1.623 3.818 1.00 0.00 C ATOM 271 C LYS A 22 8.405 -1.940 3.077 1.00 0.00 C ATOM 272 O LYS A 22 9.322 -1.121 3.047 1.00 0.00 O ATOM 273 CB LYS A 22 6.150 -0.726 3.029 1.00 0.00 C ATOM 274 CG LYS A 22 6.011 -1.210 1.584 1.00 0.00 C ATOM 275 CD LYS A 22 6.298 -0.077 0.596 1.00 0.00 C ATOM 276 CE LYS A 22 7.124 -0.579 -0.589 1.00 0.00 C ATOM 277 NZ LYS A 22 7.675 0.559 -1.358 1.00 0.00 N ATOM 0 H LYS A 22 8.390 -0.729 5.212 1.00 0.00 H new ATOM 0 HA LYS A 22 6.576 -2.567 3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.172 -0.718 3.509 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.518 0.300 3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.700 -2.036 1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.004 -1.594 1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.359 0.344 0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.834 0.726 1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.937 -1.211 -0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.502 -1.196 -1.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.233 0.199 -2.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.895 1.146 -1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.285 1.132 -0.741 1.00 0.00 H new ATOM 287 N ARG A 23 8.443 -3.131 2.497 1.00 0.00 N ATOM 288 CA ARG A 23 9.616 -3.566 1.758 1.00 0.00 C ATOM 289 C ARG A 23 9.275 -4.777 0.888 1.00 0.00 C ATOM 290 O ARG A 23 8.135 -5.239 0.880 1.00 0.00 O ATOM 291 CB ARG A 23 10.759 -3.932 2.707 1.00 0.00 C ATOM 292 CG ARG A 23 12.003 -3.089 2.417 1.00 0.00 C ATOM 293 CD ARG A 23 12.643 -2.593 3.716 1.00 0.00 C ATOM 294 NE ARG A 23 13.965 -1.993 3.431 1.00 0.00 N ATOM 295 CZ ARG A 23 15.057 -2.699 3.108 1.00 0.00 C ATOM 296 NH1 ARG A 23 14.990 -4.035 3.027 1.00 0.00 N ATOM 297 NH2 ARG A 23 16.215 -2.069 2.867 1.00 0.00 N ATOM 0 H ARG A 23 7.680 -3.808 2.524 1.00 0.00 H new ATOM 0 HA ARG A 23 9.936 -2.739 1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.443 -3.778 3.739 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.999 -4.990 2.602 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.725 -3.681 1.854 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.733 -2.238 1.792 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.995 -1.857 4.192 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.753 -3.421 4.416 1.00 0.00 H new ATOM 0 HE ARG A 23 14.050 -0.978 3.484 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.108 -4.514 3.211 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.821 -4.573 2.781 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.265 -1.052 2.929 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.046 -2.606 2.621 1.00 0.00 H new ATOM 308 N LYS A 24 10.285 -5.256 0.176 1.00 0.00 N ATOM 309 CA LYS A 24 10.107 -6.405 -0.695 1.00 0.00 C ATOM 310 C LYS A 24 10.909 -7.586 -0.146 1.00 0.00 C ATOM 311 O LYS A 24 11.810 -7.403 0.672 1.00 0.00 O ATOM 312 CB LYS A 24 10.459 -6.042 -2.139 1.00 0.00 C ATOM 313 CG LYS A 24 9.369 -6.513 -3.104 1.00 0.00 C ATOM 314 CD LYS A 24 9.506 -5.825 -4.464 1.00 0.00 C ATOM 315 CE LYS A 24 10.934 -5.950 -5.000 1.00 0.00 C ATOM 316 NZ LYS A 24 11.002 -5.488 -6.404 1.00 0.00 N ATOM 0 H LYS A 24 11.229 -4.869 0.185 1.00 0.00 H new ATOM 0 HA LYS A 24 9.061 -6.710 -0.713 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.585 -4.963 -2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.411 -6.497 -2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.433 -7.594 -3.231 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.387 -6.299 -2.682 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.807 -6.270 -5.173 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.239 -4.772 -4.372 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.613 -5.361 -4.384 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.264 -6.987 -4.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.978 -5.579 -6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.369 -6.067 -6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.708 -4.492 -6.456 1.00 0.00 H new ATOM 326 N ASN A 25 10.553 -8.773 -0.617 1.00 0.00 N ATOM 327 CA ASN A 25 11.228 -9.984 -0.182 1.00 0.00 C ATOM 328 C ASN A 25 12.029 -10.563 -1.350 1.00 0.00 C ATOM 329 O ASN A 25 11.997 -10.026 -2.456 1.00 0.00 O ATOM 330 CB ASN A 25 10.222 -11.043 0.273 1.00 0.00 C ATOM 331 CG ASN A 25 8.917 -10.935 -0.518 1.00 0.00 C ATOM 332 OD1 ASN A 25 8.874 -11.125 -1.723 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.859 -10.620 0.223 1.00 0.00 N ATOM 0 H ASN A 25 9.806 -8.921 -1.295 1.00 0.00 H new ATOM 0 HA ASN A 25 11.880 -9.725 0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.650 -12.037 0.141 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.018 -10.922 1.337 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.942 -10.524 -0.213 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.965 -10.474 1.227 1.00 0.00 H new ATOM 339 N LYS A 26 12.728 -11.652 -1.065 1.00 0.00 N ATOM 340 CA LYS A 26 13.535 -12.310 -2.078 1.00 0.00 C ATOM 341 C LYS A 26 12.650 -12.676 -3.271 1.00 0.00 C ATOM 342 O LYS A 26 13.127 -12.753 -4.402 1.00 0.00 O ATOM 343 CB LYS A 26 14.281 -13.503 -1.477 1.00 0.00 C ATOM 344 CG LYS A 26 15.310 -14.059 -2.463 1.00 0.00 C ATOM 345 CD LYS A 26 14.701 -15.163 -3.329 1.00 0.00 C ATOM 346 CE LYS A 26 14.358 -16.394 -2.485 1.00 0.00 C ATOM 347 NZ LYS A 26 15.001 -17.603 -3.047 1.00 0.00 N ATOM 0 H LYS A 26 12.752 -12.095 -0.147 1.00 0.00 H new ATOM 0 HA LYS A 26 14.306 -11.635 -2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.781 -13.198 -0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.569 -14.284 -1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.680 -13.255 -3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.167 -14.452 -1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.801 -14.791 -3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.401 -15.441 -4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.690 -16.242 -1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.277 -16.531 -2.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.758 -18.429 -2.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.664 -17.755 -4.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.033 -17.476 -3.054 1.00 0.00 H new ATOM 357 N LYS A 27 11.375 -12.891 -2.978 1.00 0.00 N ATOM 358 CA LYS A 27 10.420 -13.247 -4.013 1.00 0.00 C ATOM 359 C LYS A 27 10.241 -12.062 -4.965 1.00 0.00 C ATOM 360 O LYS A 27 10.161 -12.244 -6.179 1.00 0.00 O ATOM 361 CB LYS A 27 9.111 -13.737 -3.388 1.00 0.00 C ATOM 362 CG LYS A 27 9.162 -15.243 -3.121 1.00 0.00 C ATOM 363 CD LYS A 27 7.870 -15.924 -3.578 1.00 0.00 C ATOM 364 CE LYS A 27 6.860 -16.009 -2.433 1.00 0.00 C ATOM 365 NZ LYS A 27 5.790 -16.980 -2.756 1.00 0.00 N ATOM 0 H LYS A 27 10.982 -12.825 -2.039 1.00 0.00 H new ATOM 0 HA LYS A 27 10.795 -14.080 -4.607 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.927 -13.204 -2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.278 -13.510 -4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.013 -15.680 -3.644 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.315 -15.423 -2.057 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.436 -15.368 -4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.093 -16.926 -3.946 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.366 -16.309 -1.515 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.425 -15.027 -2.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.113 -17.025 -1.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.296 -16.678 -3.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.208 -17.920 -2.907 1.00 0.00 H new ATOM 375 N GLY A 28 10.183 -10.876 -4.378 1.00 0.00 N ATOM 376 CA GLY A 28 10.015 -9.663 -5.159 1.00 0.00 C ATOM 377 C GLY A 28 8.604 -9.094 -4.992 1.00 0.00 C ATOM 378 O GLY A 28 8.162 -8.276 -5.797 1.00 0.00 O ATOM 0 H GLY A 28 10.249 -10.729 -3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.750 -8.921 -4.847 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.203 -9.875 -6.211 1.00 0.00 H new ATOM 382 N LYS A 29 7.938 -9.550 -3.942 1.00 0.00 N ATOM 383 CA LYS A 29 6.586 -9.097 -3.660 1.00 0.00 C ATOM 384 C LYS A 29 6.638 -7.953 -2.644 1.00 0.00 C ATOM 385 O LYS A 29 7.412 -8.000 -1.690 1.00 0.00 O ATOM 386 CB LYS A 29 5.709 -10.271 -3.219 1.00 0.00 C ATOM 387 CG LYS A 29 5.609 -11.326 -4.323 1.00 0.00 C ATOM 388 CD LYS A 29 4.407 -11.059 -5.229 1.00 0.00 C ATOM 389 CE LYS A 29 3.608 -12.341 -5.471 1.00 0.00 C ATOM 390 NZ LYS A 29 2.234 -12.204 -4.939 1.00 0.00 N ATOM 0 H LYS A 29 8.309 -10.228 -3.276 1.00 0.00 H new ATOM 0 HA LYS A 29 6.120 -8.702 -4.563 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.124 -10.721 -2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.712 -9.910 -2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.523 -11.324 -4.916 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.520 -12.317 -3.877 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.764 -10.306 -4.774 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.748 -10.653 -6.182 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.571 -12.557 -6.539 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.107 -13.183 -4.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.706 -13.083 -5.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.275 -12.020 -3.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.755 -11.413 -5.415 1.00 0.00 H new ATOM 400 N THR A 30 5.804 -6.953 -2.885 1.00 0.00 N ATOM 401 CA THR A 30 5.744 -5.799 -2.004 1.00 0.00 C ATOM 402 C THR A 30 5.017 -6.156 -0.706 1.00 0.00 C ATOM 403 O THR A 30 3.893 -6.653 -0.737 1.00 0.00 O ATOM 404 CB THR A 30 5.088 -4.650 -2.772 1.00 0.00 C ATOM 405 OG1 THR A 30 6.065 -4.277 -3.741 1.00 0.00 O ATOM 406 CG2 THR A 30 4.916 -3.395 -1.914 1.00 0.00 C ATOM 0 H THR A 30 5.164 -6.918 -3.678 1.00 0.00 H new ATOM 0 HA THR A 30 6.742 -5.479 -1.703 1.00 0.00 H new ATOM 0 HB THR A 30 4.115 -4.971 -3.144 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.721 -3.538 -4.285 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.446 -2.610 -2.507 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.287 -3.626 -1.054 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.892 -3.054 -1.569 1.00 0.00 H new ATOM 414 N GLU A 31 5.689 -5.887 0.404 1.00 0.00 N ATOM 415 CA GLU A 31 5.121 -6.173 1.710 1.00 0.00 C ATOM 416 C GLU A 31 5.023 -4.891 2.540 1.00 0.00 C ATOM 417 O GLU A 31 5.901 -4.032 2.467 1.00 0.00 O ATOM 418 CB GLU A 31 5.938 -7.238 2.442 1.00 0.00 C ATOM 419 CG GLU A 31 5.759 -8.611 1.791 1.00 0.00 C ATOM 420 CD GLU A 31 6.307 -9.721 2.690 1.00 0.00 C ATOM 421 OE1 GLU A 31 7.512 -9.647 3.015 1.00 0.00 O ATOM 422 OE2 GLU A 31 5.509 -10.619 3.034 1.00 0.00 O ATOM 0 H GLU A 31 6.621 -5.474 0.425 1.00 0.00 H new ATOM 0 HA GLU A 31 4.115 -6.568 1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.992 -6.962 2.433 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.629 -7.284 3.486 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.702 -8.788 1.592 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.272 -8.631 0.829 1.00 0.00 H new ATOM 427 N TYR A 32 3.947 -4.802 3.308 1.00 0.00 N ATOM 428 CA TYR A 32 3.724 -3.638 4.150 1.00 0.00 C ATOM 429 C TYR A 32 3.505 -4.051 5.607 1.00 0.00 C ATOM 430 O TYR A 32 2.644 -4.878 5.900 1.00 0.00 O ATOM 431 CB TYR A 32 2.449 -2.976 3.624 1.00 0.00 C ATOM 432 CG TYR A 32 2.658 -2.147 2.355 1.00 0.00 C ATOM 433 CD1 TYR A 32 3.048 -0.826 2.450 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.456 -2.719 1.116 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.245 -0.046 1.256 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.652 -1.938 -0.079 1.00 0.00 C ATOM 437 CZ TYR A 32 3.037 -0.640 0.050 1.00 0.00 C ATOM 438 OH TYR A 32 3.222 0.097 -1.077 1.00 0.00 O ATOM 0 H TYR A 32 3.221 -5.516 3.365 1.00 0.00 H new ATOM 0 HA TYR A 32 4.585 -2.971 4.119 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.707 -3.749 3.423 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.038 -2.333 4.402 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.205 -0.378 3.420 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.151 -3.752 1.042 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.551 0.988 1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.497 -2.374 -1.055 1.00 0.00 H new ATOM 0 HH TYR A 32 3.038 -0.457 -1.864 1.00 0.00 H new ATOM 447 N LEU A 33 4.301 -3.453 6.483 1.00 0.00 N ATOM 448 CA LEU A 33 4.206 -3.749 7.903 1.00 0.00 C ATOM 449 C LEU A 33 2.954 -3.081 8.474 1.00 0.00 C ATOM 450 O LEU A 33 2.890 -1.858 8.580 1.00 0.00 O ATOM 451 CB LEU A 33 5.497 -3.350 8.620 1.00 0.00 C ATOM 452 CG LEU A 33 5.508 -3.543 10.138 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.934 -4.966 10.507 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.382 -2.488 10.819 1.00 0.00 C ATOM 0 H LEU A 33 5.014 -2.766 6.237 1.00 0.00 H new ATOM 0 HA LEU A 33 4.098 -4.822 8.064 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.319 -3.926 8.194 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.699 -2.301 8.406 1.00 0.00 H new ATOM 0 HG LEU A 33 4.492 -3.405 10.507 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.933 -5.076 11.591 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.236 -5.680 10.069 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.936 -5.157 10.123 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.372 -2.648 11.897 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.404 -2.569 10.449 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.993 -1.494 10.596 1.00 0.00 H new ATOM 465 N VAL A 34 1.987 -3.916 8.828 1.00 0.00 N ATOM 466 CA VAL A 34 0.739 -3.423 9.386 1.00 0.00 C ATOM 467 C VAL A 34 0.494 -4.089 10.741 1.00 0.00 C ATOM 468 O VAL A 34 0.796 -5.266 10.923 1.00 0.00 O ATOM 469 CB VAL A 34 -0.404 -3.648 8.394 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.122 -4.857 7.500 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.740 -3.805 9.123 1.00 0.00 C ATOM 0 H VAL A 34 2.043 -4.931 8.739 1.00 0.00 H new ATOM 0 HA VAL A 34 0.795 -2.348 9.557 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.473 -2.767 7.756 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.949 -4.996 6.804 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.799 -4.689 6.941 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.014 -5.749 8.117 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.535 -3.964 8.395 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.689 -4.660 9.796 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.949 -2.903 9.698 1.00 0.00 H new ATOM 481 N ARG A 35 -0.053 -3.304 11.660 1.00 0.00 N ATOM 482 CA ARG A 35 -0.342 -3.803 12.993 1.00 0.00 C ATOM 483 C ARG A 35 -1.707 -4.493 13.017 1.00 0.00 C ATOM 484 O ARG A 35 -2.424 -4.495 12.017 1.00 0.00 O ATOM 485 CB ARG A 35 -0.335 -2.668 14.019 1.00 0.00 C ATOM 486 CG ARG A 35 1.074 -2.435 14.569 1.00 0.00 C ATOM 487 CD ARG A 35 1.024 -1.984 16.031 1.00 0.00 C ATOM 488 NE ARG A 35 2.165 -1.089 16.323 1.00 0.00 N ATOM 489 CZ ARG A 35 2.426 -0.574 17.533 1.00 0.00 C ATOM 490 NH1 ARG A 35 1.629 -0.863 18.570 1.00 0.00 N ATOM 491 NH2 ARG A 35 3.485 0.230 17.705 1.00 0.00 N ATOM 0 H ARG A 35 -0.303 -2.327 11.507 1.00 0.00 H new ATOM 0 HA ARG A 35 0.436 -4.520 13.255 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.705 -1.753 13.557 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.014 -2.908 14.837 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.657 -3.353 14.487 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.582 -1.680 13.969 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.085 -1.467 16.229 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.054 -2.852 16.689 1.00 0.00 H new ATOM 0 HE ARG A 35 2.793 -0.849 15.556 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.824 -1.475 18.439 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.828 -0.471 19.491 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.092 0.450 16.915 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.684 0.622 18.626 1.00 0.00 H new ATOM 502 N TRP A 36 -2.026 -5.064 14.169 1.00 0.00 N ATOM 503 CA TRP A 36 -3.293 -5.756 14.337 1.00 0.00 C ATOM 504 C TRP A 36 -3.558 -5.902 15.836 1.00 0.00 C ATOM 505 O TRP A 36 -2.624 -6.035 16.626 1.00 0.00 O ATOM 506 CB TRP A 36 -3.287 -7.096 13.598 1.00 0.00 C ATOM 507 CG TRP A 36 -2.522 -7.073 12.272 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.208 -7.246 12.074 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.083 -6.854 10.961 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.882 -7.157 10.737 1.00 0.00 N ATOM 511 CE2 TRP A 36 -2.058 -6.911 10.038 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.411 -6.618 10.566 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.255 -6.741 8.662 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.591 -6.449 9.188 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.570 -6.503 8.246 1.00 0.00 C ATOM 0 H TRP A 36 -1.429 -5.062 14.996 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.107 -5.182 13.894 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.848 -7.854 14.246 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.317 -7.398 13.406 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.494 -7.432 12.863 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.050 -7.254 10.335 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.228 -6.571 11.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.436 -6.791 7.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.594 -6.264 8.832 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.790 -6.362 7.198 1.00 0.00 H new ATOM 525 N LYS A 37 -4.836 -5.873 16.185 1.00 0.00 N ATOM 526 CA LYS A 37 -5.235 -6.000 17.576 1.00 0.00 C ATOM 527 C LYS A 37 -4.940 -7.422 18.059 1.00 0.00 C ATOM 528 O LYS A 37 -4.899 -8.356 17.260 1.00 0.00 O ATOM 529 CB LYS A 37 -6.696 -5.580 17.754 1.00 0.00 C ATOM 530 CG LYS A 37 -7.591 -6.799 17.987 1.00 0.00 C ATOM 531 CD LYS A 37 -9.070 -6.425 17.859 1.00 0.00 C ATOM 532 CE LYS A 37 -9.966 -7.534 18.414 1.00 0.00 C ATOM 533 NZ LYS A 37 -11.382 -7.275 18.072 1.00 0.00 N ATOM 0 H LYS A 37 -5.609 -5.763 15.528 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.654 -5.324 18.203 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.781 -4.895 18.598 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.034 -5.040 16.869 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.345 -7.578 17.266 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.401 -7.211 18.978 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.261 -5.495 18.395 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.314 -6.245 16.812 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.658 -8.497 18.007 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.852 -7.594 19.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.977 -8.037 18.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.677 -6.366 18.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.489 -7.240 17.038 1.00 0.00 H new ATOM 543 N GLY A 38 -4.743 -7.540 19.363 1.00 0.00 N ATOM 544 CA GLY A 38 -4.454 -8.832 19.962 1.00 0.00 C ATOM 545 C GLY A 38 -2.951 -9.119 19.949 1.00 0.00 C ATOM 546 O GLY A 38 -2.405 -9.636 20.922 1.00 0.00 O ATOM 0 H GLY A 38 -4.778 -6.762 20.022 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.823 -8.852 20.988 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.982 -9.615 19.418 1.00 0.00 H new ATOM 550 N TYR A 39 -2.324 -8.768 18.836 1.00 0.00 N ATOM 551 CA TYR A 39 -0.895 -8.980 18.682 1.00 0.00 C ATOM 552 C TYR A 39 -0.099 -7.854 19.346 1.00 0.00 C ATOM 553 O TYR A 39 -0.565 -6.718 19.415 1.00 0.00 O ATOM 554 CB TYR A 39 -0.624 -8.961 17.176 1.00 0.00 C ATOM 555 CG TYR A 39 -1.230 -10.146 16.421 1.00 0.00 C ATOM 556 CD1 TYR A 39 -2.533 -10.085 15.970 1.00 0.00 C ATOM 557 CD2 TYR A 39 -0.471 -11.276 16.189 1.00 0.00 C ATOM 558 CE1 TYR A 39 -3.102 -11.200 15.259 1.00 0.00 C ATOM 559 CE2 TYR A 39 -1.041 -12.391 15.477 1.00 0.00 C ATOM 560 CZ TYR A 39 -2.328 -12.298 15.047 1.00 0.00 C ATOM 561 OH TYR A 39 -2.866 -13.351 14.376 1.00 0.00 O ATOM 0 H TYR A 39 -2.780 -8.338 18.031 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.594 -9.918 19.148 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -1.020 -8.036 16.757 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.453 -8.950 17.011 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.126 -9.201 16.151 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.549 -11.324 16.541 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.121 -11.165 14.902 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.459 -13.281 15.289 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.199 -14.064 14.297 1.00 0.00 H new ATOM 570 N ASP A 40 1.088 -8.210 19.816 1.00 0.00 N ATOM 571 CA ASP A 40 1.952 -7.242 20.471 1.00 0.00 C ATOM 572 C ASP A 40 2.578 -6.327 19.417 1.00 0.00 C ATOM 573 O ASP A 40 2.279 -6.448 18.229 1.00 0.00 O ATOM 574 CB ASP A 40 3.086 -7.940 21.224 1.00 0.00 C ATOM 575 CG ASP A 40 2.655 -8.714 22.471 1.00 0.00 C ATOM 576 OD1 ASP A 40 1.696 -8.248 23.125 1.00 0.00 O ATOM 577 OD2 ASP A 40 3.292 -9.755 22.743 1.00 0.00 O ATOM 0 H ASP A 40 1.471 -9.153 19.756 1.00 0.00 H new ATOM 0 HA ASP A 40 1.347 -6.672 21.176 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.585 -8.629 20.542 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.822 -7.191 21.516 1.00 0.00 H new ATOM 581 N SER A 41 3.434 -5.433 19.889 1.00 0.00 N ATOM 582 CA SER A 41 4.104 -4.498 19.001 1.00 0.00 C ATOM 583 C SER A 41 5.136 -5.236 18.145 1.00 0.00 C ATOM 584 O SER A 41 5.339 -4.896 16.980 1.00 0.00 O ATOM 585 CB SER A 41 4.777 -3.374 19.791 1.00 0.00 C ATOM 586 OG SER A 41 5.881 -3.847 20.559 1.00 0.00 O ATOM 0 H SER A 41 3.679 -5.336 20.874 1.00 0.00 H new ATOM 0 HA SER A 41 3.354 -4.049 18.349 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.119 -2.602 19.102 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.047 -2.909 20.454 1.00 0.00 H new ATOM 0 HG SER A 41 6.284 -3.099 21.047 1.00 0.00 H new ATOM 591 N GLU A 42 5.761 -6.232 18.756 1.00 0.00 N ATOM 592 CA GLU A 42 6.766 -7.021 18.065 1.00 0.00 C ATOM 593 C GLU A 42 6.127 -8.258 17.431 1.00 0.00 C ATOM 594 O GLU A 42 6.822 -9.213 17.088 1.00 0.00 O ATOM 595 CB GLU A 42 7.901 -7.413 19.012 1.00 0.00 C ATOM 596 CG GLU A 42 7.508 -8.619 19.868 1.00 0.00 C ATOM 597 CD GLU A 42 8.340 -8.674 21.152 1.00 0.00 C ATOM 598 OE1 GLU A 42 8.441 -7.615 21.808 1.00 0.00 O ATOM 599 OE2 GLU A 42 8.855 -9.773 21.448 1.00 0.00 O ATOM 0 H GLU A 42 5.591 -6.510 19.722 1.00 0.00 H new ATOM 0 HA GLU A 42 7.195 -6.411 17.270 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.796 -7.648 18.436 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.149 -6.570 19.657 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.449 -8.562 20.119 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.652 -9.537 19.298 1.00 0.00 H new ATOM 604 N ASP A 43 4.810 -8.202 17.297 1.00 0.00 N ATOM 605 CA ASP A 43 4.070 -9.307 16.713 1.00 0.00 C ATOM 606 C ASP A 43 3.558 -8.896 15.330 1.00 0.00 C ATOM 607 O ASP A 43 3.104 -9.739 14.558 1.00 0.00 O ATOM 608 CB ASP A 43 2.860 -9.677 17.574 1.00 0.00 C ATOM 609 CG ASP A 43 3.147 -10.674 18.697 1.00 0.00 C ATOM 610 OD1 ASP A 43 4.337 -10.792 19.062 1.00 0.00 O ATOM 611 OD2 ASP A 43 2.170 -11.297 19.167 1.00 0.00 O ATOM 0 H ASP A 43 4.237 -7.408 17.583 1.00 0.00 H new ATOM 0 HA ASP A 43 4.740 -10.164 16.646 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.453 -8.766 18.013 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.087 -10.093 16.928 1.00 0.00 H new ATOM 615 N ASP A 44 3.648 -7.602 15.062 1.00 0.00 N ATOM 616 CA ASP A 44 3.200 -7.070 13.785 1.00 0.00 C ATOM 617 C ASP A 44 3.606 -8.030 12.666 1.00 0.00 C ATOM 618 O ASP A 44 4.669 -8.649 12.729 1.00 0.00 O ATOM 619 CB ASP A 44 3.843 -5.711 13.500 1.00 0.00 C ATOM 620 CG ASP A 44 3.794 -4.715 14.660 1.00 0.00 C ATOM 621 OD1 ASP A 44 2.922 -4.905 15.534 1.00 0.00 O ATOM 622 OD2 ASP A 44 4.630 -3.787 14.646 1.00 0.00 O ATOM 0 H ASP A 44 4.024 -6.906 15.706 1.00 0.00 H new ATOM 0 HA ASP A 44 2.117 -6.955 13.828 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.885 -5.870 13.222 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.347 -5.265 12.637 1.00 0.00 H new ATOM 626 N THR A 45 2.740 -8.127 11.668 1.00 0.00 N ATOM 627 CA THR A 45 2.995 -9.001 10.537 1.00 0.00 C ATOM 628 C THR A 45 3.168 -8.182 9.257 1.00 0.00 C ATOM 629 O THR A 45 2.758 -7.024 9.197 1.00 0.00 O ATOM 630 CB THR A 45 1.853 -10.017 10.458 1.00 0.00 C ATOM 631 OG1 THR A 45 0.680 -9.214 10.364 1.00 0.00 O ATOM 632 CG2 THR A 45 1.669 -10.795 11.763 1.00 0.00 C ATOM 0 H THR A 45 1.860 -7.614 11.620 1.00 0.00 H new ATOM 0 HA THR A 45 3.929 -9.548 10.664 1.00 0.00 H new ATOM 0 HB THR A 45 2.045 -10.716 9.644 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.483 -8.819 11.239 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.847 -11.502 11.652 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.585 -11.338 11.995 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.444 -10.100 12.572 1.00 0.00 H new ATOM 640 N TRP A 46 3.776 -8.814 8.265 1.00 0.00 N ATOM 641 CA TRP A 46 4.010 -8.158 6.990 1.00 0.00 C ATOM 642 C TRP A 46 2.992 -8.703 5.985 1.00 0.00 C ATOM 643 O TRP A 46 2.990 -9.895 5.684 1.00 0.00 O ATOM 644 CB TRP A 46 5.458 -8.343 6.534 1.00 0.00 C ATOM 645 CG TRP A 46 6.469 -7.500 7.314 1.00 0.00 C ATOM 646 CD1 TRP A 46 6.908 -7.687 8.566 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.152 -6.320 6.840 1.00 0.00 C ATOM 648 NE1 TRP A 46 7.821 -6.719 8.932 1.00 0.00 N ATOM 649 CE2 TRP A 46 7.974 -5.863 7.849 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.079 -5.663 5.599 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.786 -4.728 7.723 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.895 -4.531 5.489 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.728 -4.057 6.495 1.00 0.00 C ATOM 0 H TRP A 46 4.114 -9.775 8.318 1.00 0.00 H new ATOM 0 HA TRP A 46 3.870 -7.081 7.079 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.727 -9.395 6.630 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.530 -8.091 5.476 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.588 -8.494 9.208 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.296 -6.646 9.832 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.444 -6.004 4.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.421 -4.389 8.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.876 -3.987 4.556 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.328 -3.174 6.331 1.00 0.00 H new ATOM 663 N GLU A 47 2.153 -7.803 5.494 1.00 0.00 N ATOM 664 CA GLU A 47 1.134 -8.178 4.529 1.00 0.00 C ATOM 665 C GLU A 47 1.445 -7.565 3.162 1.00 0.00 C ATOM 666 O GLU A 47 1.814 -6.395 3.073 1.00 0.00 O ATOM 667 CB GLU A 47 -0.257 -7.764 5.012 1.00 0.00 C ATOM 668 CG GLU A 47 -0.715 -8.640 6.180 1.00 0.00 C ATOM 669 CD GLU A 47 -0.893 -10.093 5.739 1.00 0.00 C ATOM 670 OE1 GLU A 47 -1.626 -10.300 4.749 1.00 0.00 O ATOM 671 OE2 GLU A 47 -0.292 -10.966 6.403 1.00 0.00 O ATOM 0 H GLU A 47 2.158 -6.815 5.747 1.00 0.00 H new ATOM 0 HA GLU A 47 1.139 -9.263 4.428 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.243 -6.719 5.321 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.970 -7.844 4.191 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.016 -8.588 6.987 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.656 -8.259 6.578 1.00 0.00 H new ATOM 676 N PRO A 48 1.278 -8.403 2.104 1.00 0.00 N ATOM 677 CA PRO A 48 1.538 -7.956 0.747 1.00 0.00 C ATOM 678 C PRO A 48 0.414 -7.046 0.246 1.00 0.00 C ATOM 679 O PRO A 48 -0.763 -7.333 0.455 1.00 0.00 O ATOM 680 CB PRO A 48 1.677 -9.231 -0.068 1.00 0.00 C ATOM 681 CG PRO A 48 1.034 -10.329 0.763 1.00 0.00 C ATOM 682 CD PRO A 48 0.842 -9.794 2.173 1.00 0.00 C ATOM 0 HA PRO A 48 2.440 -7.350 0.669 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.183 -9.133 -1.035 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.725 -9.455 -0.267 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.077 -10.623 0.332 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.665 -11.218 0.775 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.200 -9.867 2.486 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.432 -10.359 2.895 1.00 0.00 H new ATOM 687 N GLU A 49 0.818 -5.965 -0.407 1.00 0.00 N ATOM 688 CA GLU A 49 -0.141 -5.011 -0.938 1.00 0.00 C ATOM 689 C GLU A 49 -1.335 -5.744 -1.553 1.00 0.00 C ATOM 690 O GLU A 49 -2.478 -5.316 -1.398 1.00 0.00 O ATOM 691 CB GLU A 49 0.519 -4.084 -1.961 1.00 0.00 C ATOM 692 CG GLU A 49 -0.105 -2.688 -1.919 1.00 0.00 C ATOM 693 CD GLU A 49 -0.855 -2.382 -3.216 1.00 0.00 C ATOM 694 OE1 GLU A 49 -2.063 -2.705 -3.263 1.00 0.00 O ATOM 695 OE2 GLU A 49 -0.206 -1.833 -4.132 1.00 0.00 O ATOM 0 H GLU A 49 1.795 -5.729 -0.580 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.503 -4.394 -0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.588 -4.015 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.411 -4.504 -2.961 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.790 -2.617 -1.074 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.674 -1.942 -1.761 1.00 0.00 H new ATOM 700 N GLN A 50 -1.029 -6.836 -2.238 1.00 0.00 N ATOM 701 CA GLN A 50 -2.062 -7.633 -2.876 1.00 0.00 C ATOM 702 C GLN A 50 -3.119 -8.051 -1.853 1.00 0.00 C ATOM 703 O GLN A 50 -4.317 -7.951 -2.116 1.00 0.00 O ATOM 704 CB GLN A 50 -1.461 -8.855 -3.573 1.00 0.00 C ATOM 705 CG GLN A 50 -2.544 -9.671 -4.282 1.00 0.00 C ATOM 706 CD GLN A 50 -2.078 -10.111 -5.671 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.727 -9.309 -6.520 1.00 0.00 O ATOM 708 NE2 GLN A 50 -2.094 -11.429 -5.855 1.00 0.00 N ATOM 0 H GLN A 50 -0.080 -7.187 -2.365 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.544 -7.022 -3.639 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.711 -8.533 -4.296 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.950 -9.481 -2.841 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.794 -10.547 -3.684 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.453 -9.076 -4.371 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.399 -12.045 -5.102 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.801 -11.823 -6.749 1.00 0.00 H new ATOM 715 N HIS A 51 -2.638 -8.510 -0.707 1.00 0.00 N ATOM 716 CA HIS A 51 -3.526 -8.943 0.358 1.00 0.00 C ATOM 717 C HIS A 51 -4.240 -7.730 0.957 1.00 0.00 C ATOM 718 O HIS A 51 -5.400 -7.821 1.356 1.00 0.00 O ATOM 719 CB HIS A 51 -2.764 -9.758 1.405 1.00 0.00 C ATOM 720 CG HIS A 51 -2.243 -11.081 0.893 1.00 0.00 C ATOM 721 ND1 HIS A 51 -2.087 -11.544 -0.380 1.00 0.00 N flip ATOM 722 CD2 HIS A 51 -1.817 -12.094 1.733 1.00 0.00 C flip ATOM 723 CE1 HIS A 51 -1.590 -12.773 -0.321 1.00 0.00 C flip ATOM 724 NE2 HIS A 51 -1.422 -13.117 0.988 1.00 0.00 N flip ATOM 0 H HIS A 51 -1.644 -8.591 -0.493 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.289 -9.606 -0.049 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.925 -9.166 1.772 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.420 -9.942 2.256 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -1.808 -12.058 2.812 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.357 -13.398 -1.170 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.057 -14.005 1.333 1.00 0.00 H new ATOM 731 N LEU A 52 -3.517 -6.620 1.002 1.00 0.00 N ATOM 732 CA LEU A 52 -4.066 -5.390 1.545 1.00 0.00 C ATOM 733 C LEU A 52 -5.033 -4.777 0.532 1.00 0.00 C ATOM 734 O LEU A 52 -4.744 -3.738 -0.059 1.00 0.00 O ATOM 735 CB LEU A 52 -2.941 -4.443 1.971 1.00 0.00 C ATOM 736 CG LEU A 52 -2.060 -4.927 3.125 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.685 -4.255 3.083 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.757 -4.720 4.471 1.00 0.00 C ATOM 0 H LEU A 52 -2.555 -6.548 0.671 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.639 -5.596 2.449 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.304 -4.256 1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.384 -3.488 2.254 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.900 -5.999 3.007 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.078 -4.616 3.913 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.191 -4.495 2.141 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.805 -3.175 3.164 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.110 -5.072 5.274 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.967 -3.660 4.613 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.692 -5.280 4.487 1.00 0.00 H new ATOM 749 N VAL A 53 -6.164 -5.446 0.360 1.00 0.00 N ATOM 750 CA VAL A 53 -7.176 -4.981 -0.572 1.00 0.00 C ATOM 751 C VAL A 53 -8.216 -4.151 0.184 1.00 0.00 C ATOM 752 O VAL A 53 -8.629 -4.519 1.284 1.00 0.00 O ATOM 753 CB VAL A 53 -7.787 -6.169 -1.318 1.00 0.00 C ATOM 754 CG1 VAL A 53 -8.944 -5.719 -2.211 1.00 0.00 C ATOM 755 CG2 VAL A 53 -6.724 -6.910 -2.131 1.00 0.00 C ATOM 0 H VAL A 53 -6.401 -6.308 0.851 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.730 -4.335 -1.328 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.186 -6.861 -0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.360 -6.582 -2.730 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -9.718 -5.256 -1.598 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.580 -4.997 -2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.184 -7.750 -2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.283 -6.229 -2.859 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -5.947 -7.280 -1.462 1.00 0.00 H new ATOM 765 N ASN A 54 -8.611 -3.048 -0.436 1.00 0.00 N ATOM 766 CA ASN A 54 -9.594 -2.164 0.165 1.00 0.00 C ATOM 767 C ASN A 54 -8.956 -1.422 1.341 1.00 0.00 C ATOM 768 O ASN A 54 -9.638 -0.705 2.072 1.00 0.00 O ATOM 769 CB ASN A 54 -10.792 -2.953 0.698 1.00 0.00 C ATOM 770 CG ASN A 54 -11.104 -4.150 -0.202 1.00 0.00 C ATOM 771 OD1 ASN A 54 -11.424 -4.014 -1.372 1.00 0.00 O ATOM 772 ND2 ASN A 54 -10.994 -5.328 0.406 1.00 0.00 N ATOM 0 H ASN A 54 -8.268 -2.747 -1.348 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.933 -1.467 -0.601 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.583 -3.299 1.710 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -11.664 -2.301 0.758 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -11.182 -6.188 -0.110 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -10.722 -5.372 1.388 1.00 0.00 H new ATOM 778 N CYS A 55 -7.655 -1.620 1.489 1.00 0.00 N ATOM 779 CA CYS A 55 -6.917 -0.978 2.563 1.00 0.00 C ATOM 780 C CYS A 55 -5.793 -0.145 1.945 1.00 0.00 C ATOM 781 O CYS A 55 -4.879 0.290 2.644 1.00 0.00 O ATOM 782 CB CYS A 55 -6.382 -1.999 3.570 1.00 0.00 C ATOM 783 SG CYS A 55 -7.734 -2.566 4.666 1.00 0.00 S ATOM 0 H CYS A 55 -7.092 -2.217 0.882 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.584 -0.325 3.125 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.949 -2.849 3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.584 -1.553 4.164 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.269 -3.434 5.515 1.00 0.00 H new ATOM 788 N GLU A 56 -5.897 0.053 0.638 1.00 0.00 N ATOM 789 CA GLU A 56 -4.901 0.827 -0.083 1.00 0.00 C ATOM 790 C GLU A 56 -4.778 2.227 0.520 1.00 0.00 C ATOM 791 O GLU A 56 -3.729 2.863 0.416 1.00 0.00 O ATOM 792 CB GLU A 56 -5.237 0.901 -1.574 1.00 0.00 C ATOM 793 CG GLU A 56 -4.346 -0.042 -2.384 1.00 0.00 C ATOM 794 CD GLU A 56 -5.184 -0.950 -3.287 1.00 0.00 C ATOM 795 OE1 GLU A 56 -5.605 -0.456 -4.355 1.00 0.00 O ATOM 796 OE2 GLU A 56 -5.386 -2.118 -2.888 1.00 0.00 O ATOM 0 H GLU A 56 -6.656 -0.309 0.061 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.939 0.324 0.015 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.284 0.640 -1.728 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.108 1.923 -1.929 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.652 0.540 -2.991 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.745 -0.650 -1.708 1.00 0.00 H new ATOM 801 N GLU A 57 -5.863 2.669 1.139 1.00 0.00 N ATOM 802 CA GLU A 57 -5.890 3.983 1.759 1.00 0.00 C ATOM 803 C GLU A 57 -4.651 4.180 2.636 1.00 0.00 C ATOM 804 O GLU A 57 -3.794 5.007 2.327 1.00 0.00 O ATOM 805 CB GLU A 57 -7.173 4.181 2.569 1.00 0.00 C ATOM 806 CG GLU A 57 -7.586 5.653 2.591 1.00 0.00 C ATOM 807 CD GLU A 57 -8.963 5.826 3.234 1.00 0.00 C ATOM 808 OE1 GLU A 57 -9.959 5.615 2.509 1.00 0.00 O ATOM 809 OE2 GLU A 57 -8.990 6.167 4.437 1.00 0.00 O ATOM 0 H GLU A 57 -6.731 2.140 1.224 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.878 4.736 0.971 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -7.975 3.581 2.139 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.022 3.827 3.589 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -6.847 6.234 3.143 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -7.604 6.045 1.574 1.00 0.00 H new ATOM 814 N TYR A 58 -4.597 3.409 3.711 1.00 0.00 N ATOM 815 CA TYR A 58 -3.477 3.489 4.634 1.00 0.00 C ATOM 816 C TYR A 58 -2.146 3.484 3.882 1.00 0.00 C ATOM 817 O TYR A 58 -1.320 4.377 4.066 1.00 0.00 O ATOM 818 CB TYR A 58 -3.561 2.237 5.509 1.00 0.00 C ATOM 819 CG TYR A 58 -4.930 2.020 6.157 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.428 2.953 7.043 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.666 0.892 5.855 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.718 2.750 7.653 1.00 0.00 C ATOM 823 CE2 TYR A 58 -6.954 0.688 6.465 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.416 1.628 7.334 1.00 0.00 C ATOM 825 OH TYR A 58 -8.633 1.435 7.910 1.00 0.00 O ATOM 0 H TYR A 58 -5.310 2.725 3.964 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.524 4.409 5.216 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.316 1.365 4.902 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.806 2.303 6.293 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.851 3.835 7.279 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.276 0.162 5.161 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.121 3.473 8.347 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.540 -0.190 6.238 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.017 0.593 7.589 1.00 0.00 H new ATOM 834 N ILE A 59 -1.976 2.466 3.050 1.00 0.00 N ATOM 835 CA ILE A 59 -0.758 2.332 2.269 1.00 0.00 C ATOM 836 C ILE A 59 -0.455 3.662 1.574 1.00 0.00 C ATOM 837 O ILE A 59 0.620 4.232 1.760 1.00 0.00 O ATOM 838 CB ILE A 59 -0.865 1.146 1.309 1.00 0.00 C ATOM 839 CG1 ILE A 59 -1.074 -0.162 2.074 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.351 1.080 0.382 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.603 -1.259 1.148 1.00 0.00 C ATOM 0 H ILE A 59 -2.662 1.726 2.900 1.00 0.00 H new ATOM 0 HA ILE A 59 0.089 2.111 2.918 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.743 1.294 0.680 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -0.132 -0.481 2.521 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.776 -0.001 2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.250 0.228 -0.290 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.413 1.998 -0.202 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.257 0.967 0.978 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.743 -2.179 1.716 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.557 -0.947 0.722 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.887 -1.434 0.345 1.00 0.00 H new ATOM 852 N HIS A 60 -1.420 4.116 0.788 1.00 0.00 N ATOM 853 CA HIS A 60 -1.269 5.367 0.065 1.00 0.00 C ATOM 854 C HIS A 60 -0.740 6.446 1.011 1.00 0.00 C ATOM 855 O HIS A 60 0.250 7.111 0.710 1.00 0.00 O ATOM 856 CB HIS A 60 -2.581 5.763 -0.613 1.00 0.00 C ATOM 857 CG HIS A 60 -2.712 5.269 -2.034 1.00 0.00 C ATOM 858 ND1 HIS A 60 -2.284 6.003 -3.126 1.00 0.00 N ATOM 859 CD2 HIS A 60 -3.229 4.108 -2.530 1.00 0.00 C ATOM 860 CE1 HIS A 60 -2.534 5.305 -4.224 1.00 0.00 C ATOM 861 NE2 HIS A 60 -3.121 4.132 -3.853 1.00 0.00 N ATOM 0 H HIS A 60 -2.309 3.640 0.636 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.538 5.244 -0.734 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.413 5.374 -0.026 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.667 6.850 -0.608 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.654 3.305 -1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.312 5.612 -5.235 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.427 3.394 -4.487 1.00 0.00 H new ATOM 868 N ASP A 61 -1.425 6.588 2.137 1.00 0.00 N ATOM 869 CA ASP A 61 -1.038 7.576 3.130 1.00 0.00 C ATOM 870 C ASP A 61 0.390 7.287 3.599 1.00 0.00 C ATOM 871 O ASP A 61 1.239 8.177 3.600 1.00 0.00 O ATOM 872 CB ASP A 61 -1.957 7.522 4.350 1.00 0.00 C ATOM 873 CG ASP A 61 -2.028 8.813 5.166 1.00 0.00 C ATOM 874 OD1 ASP A 61 -0.965 9.458 5.300 1.00 0.00 O ATOM 875 OD2 ASP A 61 -3.143 9.128 5.636 1.00 0.00 O ATOM 0 H ASP A 61 -2.246 6.035 2.383 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.109 8.562 2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -2.963 7.265 4.017 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.622 6.716 5.003 1.00 0.00 H new ATOM 879 N PHE A 62 0.610 6.040 3.986 1.00 0.00 N ATOM 880 CA PHE A 62 1.920 5.622 4.458 1.00 0.00 C ATOM 881 C PHE A 62 3.003 5.950 3.428 1.00 0.00 C ATOM 882 O PHE A 62 4.083 6.419 3.784 1.00 0.00 O ATOM 883 CB PHE A 62 1.862 4.107 4.655 1.00 0.00 C ATOM 884 CG PHE A 62 3.231 3.424 4.634 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.759 2.994 3.456 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.920 3.246 5.793 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.030 2.360 3.437 1.00 0.00 C ATOM 888 CE2 PHE A 62 5.191 2.612 5.773 1.00 0.00 C ATOM 889 CZ PHE A 62 5.719 2.183 4.596 1.00 0.00 C ATOM 0 H PHE A 62 -0.097 5.304 3.983 1.00 0.00 H new ATOM 0 HA PHE A 62 2.166 6.143 5.383 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.375 3.893 5.606 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.239 3.673 3.873 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.212 3.135 2.536 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.501 3.587 6.728 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.449 2.019 2.502 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.738 2.471 6.693 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.686 1.702 4.581 1.00 0.00 H new ATOM 898 N ASN A 63 2.677 5.689 2.170 1.00 0.00 N ATOM 899 CA ASN A 63 3.608 5.949 1.086 1.00 0.00 C ATOM 900 C ASN A 63 3.915 7.448 1.032 1.00 0.00 C ATOM 901 O ASN A 63 5.079 7.845 1.001 1.00 0.00 O ATOM 902 CB ASN A 63 3.012 5.541 -0.262 1.00 0.00 C ATOM 903 CG ASN A 63 3.745 4.331 -0.842 1.00 0.00 C ATOM 904 OD1 ASN A 63 4.919 4.381 -1.171 1.00 0.00 O ATOM 905 ND2 ASN A 63 2.990 3.240 -0.949 1.00 0.00 N ATOM 0 H ASN A 63 1.780 5.300 1.878 1.00 0.00 H new ATOM 0 HA ASN A 63 4.512 5.369 1.271 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.955 5.306 -0.140 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.074 6.377 -0.959 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.388 2.379 -1.325 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.013 3.265 -0.655 1.00 0.00 H new ATOM 911 N ARG A 64 2.852 8.237 1.022 1.00 0.00 N ATOM 912 CA ARG A 64 2.994 9.682 0.973 1.00 0.00 C ATOM 913 C ARG A 64 3.827 10.175 2.158 1.00 0.00 C ATOM 914 O ARG A 64 4.808 10.892 1.976 1.00 0.00 O ATOM 915 CB ARG A 64 1.628 10.372 0.998 1.00 0.00 C ATOM 916 CG ARG A 64 0.742 9.874 -0.146 1.00 0.00 C ATOM 917 CD ARG A 64 0.833 10.807 -1.355 1.00 0.00 C ATOM 918 NE ARG A 64 0.851 10.015 -2.606 1.00 0.00 N ATOM 919 CZ ARG A 64 0.741 10.545 -3.832 1.00 0.00 C ATOM 920 NH1 ARG A 64 0.604 11.869 -3.980 1.00 0.00 N ATOM 921 NH2 ARG A 64 0.767 9.749 -4.910 1.00 0.00 N ATOM 0 H ARG A 64 1.888 7.903 1.047 1.00 0.00 H new ATOM 0 HA ARG A 64 3.499 9.933 0.040 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.137 10.181 1.952 1.00 0.00 H new ATOM 0 HB3 ARG A 64 1.760 11.451 0.918 1.00 0.00 H new ATOM 0 HG2 ARG A 64 1.046 8.868 -0.435 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.292 9.810 0.192 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -0.015 11.492 -1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.734 11.416 -1.288 1.00 0.00 H new ATOM 0 HE ARG A 64 0.954 9.003 -2.530 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.583 12.474 -3.159 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.520 12.272 -4.913 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.870 8.741 -4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 64 0.683 10.152 -5.843 1.00 0.00 H new ATOM 932 N ARG A 65 3.404 9.770 3.348 1.00 0.00 N ATOM 933 CA ARG A 65 4.099 10.161 4.562 1.00 0.00 C ATOM 934 C ARG A 65 5.575 9.769 4.478 1.00 0.00 C ATOM 935 O ARG A 65 6.454 10.591 4.733 1.00 0.00 O ATOM 936 CB ARG A 65 3.471 9.501 5.792 1.00 0.00 C ATOM 937 CG ARG A 65 2.517 10.462 6.503 1.00 0.00 C ATOM 938 CD ARG A 65 3.286 11.596 7.183 1.00 0.00 C ATOM 939 NE ARG A 65 2.410 12.777 7.343 1.00 0.00 N ATOM 940 CZ ARG A 65 2.716 13.843 8.094 1.00 0.00 C ATOM 941 NH1 ARG A 65 3.879 13.883 8.759 1.00 0.00 N ATOM 942 NH2 ARG A 65 1.859 14.870 8.181 1.00 0.00 N ATOM 0 H ARG A 65 2.589 9.175 3.496 1.00 0.00 H new ATOM 0 HA ARG A 65 4.013 11.243 4.661 1.00 0.00 H new ATOM 0 HB2 ARG A 65 2.931 8.603 5.491 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.255 9.186 6.480 1.00 0.00 H new ATOM 0 HG2 ARG A 65 1.811 10.877 5.784 1.00 0.00 H new ATOM 0 HG3 ARG A 65 1.933 9.918 7.245 1.00 0.00 H new ATOM 0 HD2 ARG A 65 3.649 11.267 8.157 1.00 0.00 H new ATOM 0 HD3 ARG A 65 4.161 11.860 6.589 1.00 0.00 H new ATOM 0 HE ARG A 65 1.517 12.780 6.850 1.00 0.00 H new ATOM 0 HH11 ARG A 65 4.531 13.102 8.693 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.112 14.695 9.331 1.00 0.00 H new ATOM 0 HH21 ARG A 65 0.974 14.840 7.675 1.00 0.00 H new ATOM 0 HH22 ARG A 65 2.092 15.682 8.753 1.00 0.00 H new