USER MOD reduce.3.24.130724 H: found=0, std=0, add=544, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 546 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 56 LYS NZ :NH3+ 179:sc= -2.39 (180deg=-2.46) USER MOD Set 1.2: A 90 HIS : no HD1:sc= -1.32 K(o=-3.7,f=-6.4!) USER MOD Single : A 17 SER OG : rot 180:sc= -0.178 USER MOD Single : A 26 GLN : amide:sc= -1.08 K(o=-1.1,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0186 USER MOD Single : A 40 LYS NZ :NH3+ 173:sc= 0.038 (180deg=0.0207) USER MOD Single : A 42 CYS SG : rot 180:sc= -1.05 USER MOD Single : A 49 HIS : no HE2:sc= -0.681 K(o=-0.68,f=-2.2) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.412 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 82:sc= 1.07 USER MOD Single : A 64 HIS : no HD1:sc= -2.08 X(o=-2.1,f=-2.3!) USER MOD Single : A 65 THR OG1 : rot -41:sc= 0.0258 USER MOD Single : A 67 LYS NZ :NH3+ -163:sc= -0.0476 (180deg=-0.379) USER MOD Single : A 80 GLN : amide:sc= -2.13 X(o=-2.1,f=-2.4) USER MOD Single : A 84 ASN : amide:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 88 ASN : amide:sc= -0.36 K(o=-0.36,f=-1.6!) USER MOD Single : A 92 TYR OH : rot 180:sc= 0 USER MOD Single : A 94 THR OG1 : rot 180:sc=-0.00929 USER MOD Single : A 95 GLN : amide:sc= -0.207 K(o=-0.21,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 167 N SER A 17 -10.219 2.151 -4.273 1.00 0.42 N ATOM 168 CA SER A 17 -9.969 1.046 -3.357 1.00 0.41 C ATOM 169 C SER A 17 -8.522 0.573 -3.464 1.00 0.37 C ATOM 170 O SER A 17 -7.755 1.075 -4.289 1.00 0.35 O ATOM 171 CB SER A 17 -10.922 -0.114 -3.654 1.00 0.48 C ATOM 172 OG SER A 17 -10.725 -1.184 -2.747 1.00 1.35 O ATOM 0 HA SER A 17 -10.144 1.398 -2.340 1.00 0.41 H new ATOM 0 HB2 SER A 17 -11.953 0.234 -3.592 1.00 0.48 H new ATOM 0 HB3 SER A 17 -10.765 -0.465 -4.674 1.00 0.48 H new ATOM 0 HG SER A 17 -11.348 -1.911 -2.958 1.00 1.35 H new ATOM 178 N VAL A 18 -8.157 -0.395 -2.627 1.00 0.38 N ATOM 179 CA VAL A 18 -6.804 -0.940 -2.625 1.00 0.37 C ATOM 180 C VAL A 18 -6.372 -1.347 -4.032 1.00 0.32 C ATOM 181 O VAL A 18 -5.179 -1.379 -4.340 1.00 0.30 O ATOM 182 CB VAL A 18 -6.696 -2.156 -1.679 1.00 0.42 C ATOM 183 CG1 VAL A 18 -7.614 -3.278 -2.138 1.00 0.44 C ATOM 184 CG2 VAL A 18 -5.255 -2.638 -1.583 1.00 0.44 C ATOM 0 H VAL A 18 -8.782 -0.818 -1.940 1.00 0.38 H new ATOM 0 HA VAL A 18 -6.140 -0.154 -2.266 1.00 0.37 H new ATOM 0 HB VAL A 18 -7.015 -1.844 -0.684 1.00 0.42 H new ATOM 0 HG11 VAL A 18 -7.522 -4.125 -1.458 1.00 0.44 H new ATOM 0 HG12 VAL A 18 -8.645 -2.926 -2.142 1.00 0.44 H new ATOM 0 HG13 VAL A 18 -7.333 -3.589 -3.144 1.00 0.44 H new ATOM 0 HG21 VAL A 18 -5.202 -3.495 -0.912 1.00 0.44 H new ATOM 0 HG22 VAL A 18 -4.902 -2.930 -2.572 1.00 0.44 H new ATOM 0 HG23 VAL A 18 -4.628 -1.835 -1.196 1.00 0.44 H new ATOM 194 N ALA A 19 -7.351 -1.650 -4.881 1.00 0.33 N ATOM 195 CA ALA A 19 -7.074 -2.045 -6.256 1.00 0.32 C ATOM 196 C ALA A 19 -6.267 -0.972 -6.975 1.00 0.28 C ATOM 197 O ALA A 19 -5.172 -1.233 -7.475 1.00 0.33 O ATOM 198 CB ALA A 19 -8.373 -2.318 -6.999 1.00 0.37 C ATOM 0 H ALA A 19 -8.342 -1.629 -4.639 1.00 0.33 H new ATOM 0 HA ALA A 19 -6.483 -2.961 -6.237 1.00 0.32 H new ATOM 0 HB1 ALA A 19 -8.151 -2.612 -8.025 1.00 0.37 H new ATOM 0 HB2 ALA A 19 -8.915 -3.122 -6.501 1.00 0.37 H new ATOM 0 HB3 ALA A 19 -8.985 -1.416 -7.005 1.00 0.37 H new ATOM 204 N GLU A 20 -6.815 0.237 -7.027 1.00 0.27 N ATOM 205 CA GLU A 20 -6.142 1.357 -7.675 1.00 0.27 C ATOM 206 C GLU A 20 -4.881 1.733 -6.904 1.00 0.25 C ATOM 207 O GLU A 20 -3.870 2.123 -7.491 1.00 0.25 O ATOM 208 CB GLU A 20 -7.080 2.562 -7.771 1.00 0.34 C ATOM 209 CG GLU A 20 -6.466 3.759 -8.478 1.00 1.24 C ATOM 210 CD GLU A 20 -6.077 3.454 -9.911 1.00 1.97 C ATOM 211 OE1 GLU A 20 -6.927 3.638 -10.808 1.00 2.38 O ATOM 212 OE2 GLU A 20 -4.925 3.029 -10.138 1.00 2.51 O ATOM 0 H GLU A 20 -7.725 0.467 -6.628 1.00 0.27 H new ATOM 0 HA GLU A 20 -5.860 1.054 -8.684 1.00 0.27 H new ATOM 0 HB2 GLU A 20 -7.986 2.265 -8.299 1.00 0.34 H new ATOM 0 HB3 GLU A 20 -7.380 2.859 -6.766 1.00 0.34 H new ATOM 0 HG2 GLU A 20 -7.176 4.586 -8.466 1.00 1.24 H new ATOM 0 HG3 GLU A 20 -5.584 4.088 -7.928 1.00 1.24 H new ATOM 219 N VAL A 21 -4.953 1.614 -5.581 1.00 0.26 N ATOM 220 CA VAL A 21 -3.821 1.930 -4.721 1.00 0.27 C ATOM 221 C VAL A 21 -2.599 1.099 -5.103 1.00 0.21 C ATOM 222 O VAL A 21 -1.464 1.503 -4.859 1.00 0.22 O ATOM 223 CB VAL A 21 -4.158 1.688 -3.235 1.00 0.34 C ATOM 224 CG1 VAL A 21 -2.964 2.008 -2.347 1.00 0.40 C ATOM 225 CG2 VAL A 21 -5.365 2.516 -2.826 1.00 0.42 C ATOM 0 H VAL A 21 -5.786 1.300 -5.082 1.00 0.26 H new ATOM 0 HA VAL A 21 -3.596 2.987 -4.862 1.00 0.27 H new ATOM 0 HB VAL A 21 -4.399 0.633 -3.107 1.00 0.34 H new ATOM 0 HG11 VAL A 21 -3.228 1.829 -1.305 1.00 0.40 H new ATOM 0 HG12 VAL A 21 -2.124 1.371 -2.623 1.00 0.40 H new ATOM 0 HG13 VAL A 21 -2.684 3.054 -2.476 1.00 0.40 H new ATOM 0 HG21 VAL A 21 -5.591 2.335 -1.775 1.00 0.42 H new ATOM 0 HG22 VAL A 21 -5.147 3.574 -2.973 1.00 0.42 H new ATOM 0 HG23 VAL A 21 -6.223 2.234 -3.436 1.00 0.42 H new ATOM 235 N GLU A 22 -2.841 -0.062 -5.705 1.00 0.21 N ATOM 236 CA GLU A 22 -1.757 -0.945 -6.130 1.00 0.22 C ATOM 237 C GLU A 22 -0.790 -0.203 -7.045 1.00 0.22 C ATOM 238 O GLU A 22 0.417 -0.180 -6.808 1.00 0.25 O ATOM 239 CB GLU A 22 -2.321 -2.168 -6.853 1.00 0.25 C ATOM 240 CG GLU A 22 -1.279 -3.233 -7.153 1.00 1.19 C ATOM 241 CD GLU A 22 -1.863 -4.435 -7.868 1.00 1.71 C ATOM 242 OE1 GLU A 22 -2.300 -5.382 -7.179 1.00 2.37 O ATOM 243 OE2 GLU A 22 -1.883 -4.432 -9.116 1.00 1.91 O ATOM 0 H GLU A 22 -3.776 -0.414 -5.910 1.00 0.21 H new ATOM 0 HA GLU A 22 -1.217 -1.275 -5.243 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -3.112 -2.607 -6.244 1.00 0.25 H new ATOM 0 HB3 GLU A 22 -2.780 -1.847 -7.788 1.00 0.25 H new ATOM 0 HG2 GLU A 22 -0.488 -2.800 -7.765 1.00 1.19 H new ATOM 0 HG3 GLU A 22 -0.818 -3.558 -6.220 1.00 1.19 H new ATOM 250 N ALA A 23 -1.332 0.394 -8.099 1.00 0.22 N ATOM 251 CA ALA A 23 -0.521 1.147 -9.048 1.00 0.29 C ATOM 252 C ALA A 23 0.055 2.394 -8.390 1.00 0.29 C ATOM 253 O ALA A 23 1.207 2.765 -8.633 1.00 0.33 O ATOM 254 CB ALA A 23 -1.351 1.525 -10.265 1.00 0.35 C ATOM 0 H ALA A 23 -2.328 0.372 -8.318 1.00 0.22 H new ATOM 0 HA ALA A 23 0.307 0.517 -9.372 1.00 0.29 H new ATOM 0 HB1 ALA A 23 -0.734 2.087 -10.966 1.00 0.35 H new ATOM 0 HB2 ALA A 23 -1.719 0.621 -10.750 1.00 0.35 H new ATOM 0 HB3 ALA A 23 -2.196 2.139 -9.953 1.00 0.35 H new ATOM 260 N LEU A 24 -0.755 3.035 -7.553 1.00 0.27 N ATOM 261 CA LEU A 24 -0.333 4.245 -6.853 1.00 0.32 C ATOM 262 C LEU A 24 0.947 3.999 -6.060 1.00 0.31 C ATOM 263 O LEU A 24 1.928 4.735 -6.199 1.00 0.35 O ATOM 264 CB LEU A 24 -1.443 4.730 -5.917 1.00 0.37 C ATOM 265 CG LEU A 24 -1.144 6.034 -5.174 1.00 0.46 C ATOM 266 CD1 LEU A 24 -1.005 7.190 -6.153 1.00 0.54 C ATOM 267 CD2 LEU A 24 -2.234 6.326 -4.154 1.00 0.53 C ATOM 0 H LEU A 24 -1.708 2.737 -7.343 1.00 0.27 H new ATOM 0 HA LEU A 24 -0.133 5.015 -7.598 1.00 0.32 H new ATOM 0 HB2 LEU A 24 -2.355 4.863 -6.499 1.00 0.37 H new ATOM 0 HB3 LEU A 24 -1.644 3.950 -5.183 1.00 0.37 H new ATOM 0 HG LEU A 24 -0.198 5.919 -4.645 1.00 0.46 H new ATOM 0 HD11 LEU A 24 -0.793 8.108 -5.605 1.00 0.54 H new ATOM 0 HD12 LEU A 24 -0.189 6.984 -6.846 1.00 0.54 H new ATOM 0 HD13 LEU A 24 -1.934 7.308 -6.711 1.00 0.54 H new ATOM 0 HD21 LEU A 24 -2.006 7.257 -3.634 1.00 0.53 H new ATOM 0 HD22 LEU A 24 -3.193 6.420 -4.663 1.00 0.53 H new ATOM 0 HD23 LEU A 24 -2.285 5.511 -3.432 1.00 0.53 H new ATOM 279 N VAL A 25 0.936 2.961 -5.229 1.00 0.35 N ATOM 280 CA VAL A 25 2.096 2.625 -4.418 1.00 0.42 C ATOM 281 C VAL A 25 3.261 2.187 -5.294 1.00 0.40 C ATOM 282 O VAL A 25 4.426 2.358 -4.929 1.00 0.40 O ATOM 283 CB VAL A 25 1.782 1.524 -3.387 1.00 0.57 C ATOM 284 CG1 VAL A 25 0.688 1.987 -2.438 1.00 1.22 C ATOM 285 CG2 VAL A 25 1.388 0.226 -4.076 1.00 0.47 C ATOM 0 H VAL A 25 0.137 2.340 -5.101 1.00 0.35 H new ATOM 0 HA VAL A 25 2.372 3.529 -3.875 1.00 0.42 H new ATOM 0 HB VAL A 25 2.684 1.331 -2.807 1.00 0.57 H new ATOM 0 HG11 VAL A 25 0.476 1.199 -1.715 1.00 1.22 H new ATOM 0 HG12 VAL A 25 1.018 2.883 -1.912 1.00 1.22 H new ATOM 0 HG13 VAL A 25 -0.215 2.211 -3.006 1.00 1.22 H new ATOM 0 HG21 VAL A 25 1.172 -0.534 -3.325 1.00 0.47 H new ATOM 0 HG22 VAL A 25 0.502 0.393 -4.688 1.00 0.47 H new ATOM 0 HG23 VAL A 25 2.208 -0.113 -4.709 1.00 0.47 H new ATOM 295 N GLN A 26 2.943 1.620 -6.455 1.00 0.43 N ATOM 296 CA GLN A 26 3.968 1.174 -7.389 1.00 0.49 C ATOM 297 C GLN A 26 4.697 2.379 -7.973 1.00 0.46 C ATOM 298 O GLN A 26 5.818 2.267 -8.470 1.00 0.54 O ATOM 299 CB GLN A 26 3.342 0.341 -8.510 1.00 0.55 C ATOM 300 CG GLN A 26 4.357 -0.232 -9.486 1.00 0.67 C ATOM 301 CD GLN A 26 3.713 -1.050 -10.591 1.00 0.91 C ATOM 302 OE1 GLN A 26 4.305 -2.005 -11.096 1.00 1.33 O ATOM 303 NE2 GLN A 26 2.496 -0.679 -10.973 1.00 1.65 N ATOM 0 H GLN A 26 1.986 1.460 -6.769 1.00 0.43 H new ATOM 0 HA GLN A 26 4.684 0.551 -6.854 1.00 0.49 H new ATOM 0 HB2 GLN A 26 2.774 -0.478 -8.068 1.00 0.55 H new ATOM 0 HB3 GLN A 26 2.633 0.961 -9.059 1.00 0.55 H new ATOM 0 HG2 GLN A 26 4.928 0.583 -9.930 1.00 0.67 H new ATOM 0 HG3 GLN A 26 5.064 -0.858 -8.942 1.00 0.67 H new ATOM 0 HE21 GLN A 26 2.043 0.119 -10.527 1.00 1.65 H new ATOM 0 HE22 GLN A 26 2.015 -1.192 -11.712 1.00 1.65 H new ATOM 312 N ALA A 27 4.036 3.530 -7.926 1.00 0.39 N ATOM 313 CA ALA A 27 4.606 4.770 -8.433 1.00 0.42 C ATOM 314 C ALA A 27 5.418 5.499 -7.361 1.00 0.38 C ATOM 315 O ALA A 27 6.402 6.169 -7.669 1.00 0.42 O ATOM 316 CB ALA A 27 3.506 5.674 -8.966 1.00 0.44 C ATOM 0 H ALA A 27 3.098 3.629 -7.539 1.00 0.39 H new ATOM 0 HA ALA A 27 5.286 4.515 -9.246 1.00 0.42 H new ATOM 0 HB1 ALA A 27 3.945 6.598 -9.342 1.00 0.44 H new ATOM 0 HB2 ALA A 27 2.978 5.167 -9.774 1.00 0.44 H new ATOM 0 HB3 ALA A 27 2.805 5.906 -8.164 1.00 0.44 H new ATOM 322 N VAL A 28 4.996 5.373 -6.102 1.00 0.31 N ATOM 323 CA VAL A 28 5.678 6.045 -4.995 1.00 0.29 C ATOM 324 C VAL A 28 6.851 5.235 -4.444 1.00 0.29 C ATOM 325 O VAL A 28 7.717 5.779 -3.764 1.00 0.29 O ATOM 326 CB VAL A 28 4.707 6.353 -3.837 1.00 0.29 C ATOM 327 CG1 VAL A 28 3.495 7.115 -4.344 1.00 0.33 C ATOM 328 CG2 VAL A 28 4.287 5.071 -3.131 1.00 0.31 C ATOM 0 H VAL A 28 4.189 4.815 -5.824 1.00 0.31 H new ATOM 0 HA VAL A 28 6.064 6.975 -5.413 1.00 0.29 H new ATOM 0 HB VAL A 28 5.225 6.982 -3.113 1.00 0.29 H new ATOM 0 HG11 VAL A 28 2.822 7.323 -3.512 1.00 0.33 H new ATOM 0 HG12 VAL A 28 3.818 8.054 -4.793 1.00 0.33 H new ATOM 0 HG13 VAL A 28 2.975 6.515 -5.091 1.00 0.33 H new ATOM 0 HG21 VAL A 28 3.602 5.311 -2.318 1.00 0.31 H new ATOM 0 HG22 VAL A 28 3.789 4.411 -3.841 1.00 0.31 H new ATOM 0 HG23 VAL A 28 5.168 4.572 -2.728 1.00 0.31 H new ATOM 338 N GLU A 29 6.882 3.938 -4.729 1.00 0.34 N ATOM 339 CA GLU A 29 7.957 3.077 -4.232 1.00 0.41 C ATOM 340 C GLU A 29 9.336 3.570 -4.674 1.00 0.43 C ATOM 341 O GLU A 29 10.357 3.078 -4.193 1.00 0.48 O ATOM 342 CB GLU A 29 7.749 1.634 -4.689 1.00 0.50 C ATOM 343 CG GLU A 29 7.318 1.508 -6.140 1.00 0.53 C ATOM 344 CD GLU A 29 7.456 0.093 -6.668 1.00 0.66 C ATOM 345 OE1 GLU A 29 6.518 -0.707 -6.474 1.00 0.70 O ATOM 346 OE2 GLU A 29 8.503 -0.213 -7.276 1.00 0.73 O ATOM 0 H GLU A 29 6.183 3.459 -5.297 1.00 0.34 H new ATOM 0 HA GLU A 29 7.920 3.117 -3.143 1.00 0.41 H new ATOM 0 HB2 GLU A 29 8.677 1.080 -4.546 1.00 0.50 H new ATOM 0 HB3 GLU A 29 6.997 1.166 -4.054 1.00 0.50 H new ATOM 0 HG2 GLU A 29 6.281 1.828 -6.236 1.00 0.53 H new ATOM 0 HG3 GLU A 29 7.918 2.181 -6.753 1.00 0.53 H new ATOM 353 N LYS A 30 9.367 4.538 -5.585 1.00 0.41 N ATOM 354 CA LYS A 30 10.633 5.077 -6.079 1.00 0.46 C ATOM 355 C LYS A 30 10.984 6.411 -5.416 1.00 0.41 C ATOM 356 O LYS A 30 12.136 6.639 -5.044 1.00 0.42 O ATOM 357 CB LYS A 30 10.579 5.254 -7.598 1.00 0.55 C ATOM 358 CG LYS A 30 9.424 6.120 -8.067 1.00 0.52 C ATOM 359 CD LYS A 30 9.546 6.461 -9.543 1.00 0.62 C ATOM 360 CE LYS A 30 8.390 7.330 -10.011 1.00 1.57 C ATOM 361 NZ LYS A 30 8.505 7.676 -11.455 1.00 1.78 N ATOM 0 H LYS A 30 8.536 4.964 -5.995 1.00 0.41 H new ATOM 0 HA LYS A 30 11.412 4.360 -5.822 1.00 0.46 H new ATOM 0 HB2 LYS A 30 11.515 5.696 -7.938 1.00 0.55 H new ATOM 0 HB3 LYS A 30 10.501 4.273 -8.067 1.00 0.55 H new ATOM 0 HG2 LYS A 30 8.483 5.600 -7.889 1.00 0.52 H new ATOM 0 HG3 LYS A 30 9.396 7.039 -7.481 1.00 0.52 H new ATOM 0 HD2 LYS A 30 10.488 6.980 -9.721 1.00 0.62 H new ATOM 0 HD3 LYS A 30 9.572 5.542 -10.129 1.00 0.62 H new ATOM 0 HE2 LYS A 30 7.449 6.808 -9.837 1.00 1.57 H new ATOM 0 HE3 LYS A 30 8.361 8.245 -9.420 1.00 1.57 H new ATOM 0 HZ1 LYS A 30 7.698 8.269 -11.735 1.00 1.78 H new ATOM 0 HZ2 LYS A 30 9.390 8.197 -11.618 1.00 1.78 H new ATOM 0 HZ3 LYS A 30 8.507 6.804 -12.022 1.00 1.78 H new ATOM 375 N LEU A 31 9.994 7.289 -5.268 1.00 0.40 N ATOM 376 CA LEU A 31 10.221 8.599 -4.656 1.00 0.40 C ATOM 377 C LEU A 31 9.284 8.837 -3.475 1.00 0.32 C ATOM 378 O LEU A 31 8.898 9.972 -3.193 1.00 0.39 O ATOM 379 CB LEU A 31 10.047 9.707 -5.704 1.00 0.53 C ATOM 380 CG LEU A 31 8.826 9.566 -6.618 1.00 0.63 C ATOM 381 CD1 LEU A 31 7.549 9.953 -5.886 1.00 0.83 C ATOM 382 CD2 LEU A 31 9.001 10.414 -7.869 1.00 0.99 C ATOM 0 H LEU A 31 9.032 7.120 -5.561 1.00 0.40 H new ATOM 0 HA LEU A 31 11.243 8.619 -4.277 1.00 0.40 H new ATOM 0 HB2 LEU A 31 9.983 10.665 -5.187 1.00 0.53 H new ATOM 0 HB3 LEU A 31 10.942 9.739 -6.325 1.00 0.53 H new ATOM 0 HG LEU A 31 8.741 8.520 -6.914 1.00 0.63 H new ATOM 0 HD11 LEU A 31 6.697 9.844 -6.558 1.00 0.83 H new ATOM 0 HD12 LEU A 31 7.414 9.304 -5.021 1.00 0.83 H new ATOM 0 HD13 LEU A 31 7.619 10.989 -5.555 1.00 0.83 H new ATOM 0 HD21 LEU A 31 8.125 10.304 -8.509 1.00 0.99 H new ATOM 0 HD22 LEU A 31 9.114 11.461 -7.586 1.00 0.99 H new ATOM 0 HD23 LEU A 31 9.889 10.086 -8.409 1.00 0.99 H new ATOM 394 N GLY A 32 8.936 7.763 -2.778 1.00 0.26 N ATOM 395 CA GLY A 32 8.044 7.873 -1.637 1.00 0.31 C ATOM 396 C GLY A 32 8.755 8.331 -0.380 1.00 0.29 C ATOM 397 O GLY A 32 9.884 8.820 -0.438 1.00 0.30 O ATOM 0 H GLY A 32 9.255 6.816 -2.982 1.00 0.26 H new ATOM 0 HA2 GLY A 32 7.244 8.575 -1.873 1.00 0.31 H new ATOM 0 HA3 GLY A 32 7.576 6.906 -1.453 1.00 0.31 H new ATOM 401 N THR A 33 8.090 8.171 0.761 1.00 0.33 N ATOM 402 CA THR A 33 8.660 8.571 2.042 1.00 0.39 C ATOM 403 C THR A 33 8.141 7.686 3.173 1.00 0.44 C ATOM 404 O THR A 33 8.910 7.244 4.028 1.00 0.53 O ATOM 405 CB THR A 33 8.339 10.043 2.365 1.00 0.45 C ATOM 406 OG1 THR A 33 8.793 10.888 1.301 1.00 1.09 O ATOM 407 CG2 THR A 33 8.998 10.469 3.670 1.00 1.39 C ATOM 0 H THR A 33 7.156 7.767 0.824 1.00 0.33 H new ATOM 0 HA THR A 33 9.741 8.454 1.959 1.00 0.39 H new ATOM 0 HB THR A 33 7.259 10.140 2.473 1.00 0.45 H new ATOM 0 HG1 THR A 33 8.584 11.822 1.513 1.00 1.09 H new ATOM 0 HG21 THR A 33 8.757 11.512 3.876 1.00 1.39 H new ATOM 0 HG22 THR A 33 8.631 9.844 4.484 1.00 1.39 H new ATOM 0 HG23 THR A 33 10.079 10.357 3.585 1.00 1.39 H new ATOM 415 N GLY A 34 6.836 7.435 3.171 1.00 0.42 N ATOM 416 CA GLY A 34 6.242 6.605 4.203 1.00 0.48 C ATOM 417 C GLY A 34 4.866 6.090 3.823 1.00 0.43 C ATOM 418 O GLY A 34 4.106 5.654 4.687 1.00 0.47 O ATOM 0 H GLY A 34 6.180 7.790 2.475 1.00 0.42 H new ATOM 0 HA2 GLY A 34 6.899 5.759 4.405 1.00 0.48 H new ATOM 0 HA3 GLY A 34 6.168 7.179 5.127 1.00 0.48 H new ATOM 422 N ARG A 35 4.550 6.150 2.528 1.00 0.40 N ATOM 423 CA ARG A 35 3.257 5.691 2.010 1.00 0.43 C ATOM 424 C ARG A 35 2.094 6.232 2.842 1.00 0.36 C ATOM 425 O ARG A 35 0.974 5.727 2.769 1.00 0.41 O ATOM 426 CB ARG A 35 3.214 4.156 1.950 1.00 0.58 C ATOM 427 CG ARG A 35 2.771 3.482 3.244 1.00 0.75 C ATOM 428 CD ARG A 35 3.809 2.488 3.743 1.00 1.29 C ATOM 429 NE ARG A 35 5.000 3.155 4.258 1.00 2.40 N ATOM 430 CZ ARG A 35 5.360 3.138 5.537 1.00 3.34 C ATOM 431 NH1 ARG A 35 4.627 2.485 6.429 1.00 3.42 N ATOM 432 NH2 ARG A 35 6.454 3.777 5.927 1.00 4.45 N ATOM 0 H ARG A 35 5.178 6.515 1.812 1.00 0.40 H new ATOM 0 HA ARG A 35 3.147 6.082 0.999 1.00 0.43 H new ATOM 0 HB2 ARG A 35 2.538 3.856 1.149 1.00 0.58 H new ATOM 0 HB3 ARG A 35 4.205 3.788 1.685 1.00 0.58 H new ATOM 0 HG2 ARG A 35 2.596 4.240 4.008 1.00 0.75 H new ATOM 0 HG3 ARG A 35 1.824 2.968 3.081 1.00 0.75 H new ATOM 0 HD2 ARG A 35 3.372 1.870 4.527 1.00 1.29 H new ATOM 0 HD3 ARG A 35 4.091 1.819 2.930 1.00 1.29 H new ATOM 0 HE ARG A 35 5.590 3.663 3.599 1.00 2.40 H new ATOM 0 HH11 ARG A 35 3.783 1.993 6.134 1.00 3.42 H new ATOM 0 HH12 ARG A 35 4.907 2.475 7.410 1.00 3.42 H new ATOM 0 HH21 ARG A 35 7.020 4.282 5.245 1.00 4.45 H new ATOM 0 HH22 ARG A 35 6.730 3.764 6.909 1.00 4.45 H new ATOM 446 N TRP A 36 2.366 7.275 3.620 1.00 0.34 N ATOM 447 CA TRP A 36 1.353 7.885 4.472 1.00 0.41 C ATOM 448 C TRP A 36 0.160 8.371 3.655 1.00 0.43 C ATOM 449 O TRP A 36 -0.987 8.101 4.003 1.00 0.46 O ATOM 450 CB TRP A 36 1.957 9.044 5.270 1.00 0.53 C ATOM 451 CG TRP A 36 2.863 9.927 4.462 1.00 0.82 C ATOM 452 CD1 TRP A 36 4.189 9.728 4.213 1.00 0.66 C ATOM 453 CD2 TRP A 36 2.510 11.150 3.804 1.00 1.81 C ATOM 454 NE1 TRP A 36 4.684 10.747 3.438 1.00 1.43 N ATOM 455 CE2 TRP A 36 3.672 11.633 3.172 1.00 2.20 C ATOM 456 CE3 TRP A 36 1.325 11.881 3.685 1.00 2.46 C ATOM 457 CZ2 TRP A 36 3.683 12.814 2.436 1.00 3.23 C ATOM 458 CZ3 TRP A 36 1.337 13.054 2.953 1.00 3.49 C ATOM 459 CH2 TRP A 36 2.508 13.510 2.335 1.00 3.87 C ATOM 0 H TRP A 36 3.284 7.716 3.677 1.00 0.34 H new ATOM 0 HA TRP A 36 0.997 7.124 5.166 1.00 0.41 H new ATOM 0 HB2 TRP A 36 1.149 9.648 5.683 1.00 0.53 H new ATOM 0 HB3 TRP A 36 2.516 8.640 6.114 1.00 0.53 H new ATOM 0 HD1 TRP A 36 4.766 8.890 4.574 1.00 0.66 H new ATOM 0 HE1 TRP A 36 5.647 10.831 3.113 1.00 1.43 H new ATOM 0 HE3 TRP A 36 0.416 11.536 4.156 1.00 2.46 H new ATOM 0 HZ2 TRP A 36 4.586 13.169 1.961 1.00 3.23 H new ATOM 0 HZ3 TRP A 36 0.428 13.628 2.856 1.00 3.49 H new ATOM 0 HH2 TRP A 36 2.484 14.429 1.768 1.00 3.87 H new ATOM 470 N ARG A 37 0.436 9.074 2.563 1.00 0.47 N ATOM 471 CA ARG A 37 -0.619 9.598 1.705 1.00 0.58 C ATOM 472 C ARG A 37 -1.441 8.470 1.088 1.00 0.56 C ATOM 473 O ARG A 37 -2.650 8.607 0.887 1.00 0.64 O ATOM 474 CB ARG A 37 -0.006 10.463 0.605 1.00 0.71 C ATOM 475 CG ARG A 37 1.107 9.767 -0.159 1.00 0.74 C ATOM 476 CD ARG A 37 1.992 10.766 -0.879 1.00 1.05 C ATOM 477 NE ARG A 37 2.959 10.112 -1.756 1.00 1.93 N ATOM 478 CZ ARG A 37 3.798 10.768 -2.551 1.00 2.42 C ATOM 479 NH1 ARG A 37 3.789 12.095 -2.581 1.00 2.16 N ATOM 480 NH2 ARG A 37 4.648 10.100 -3.318 1.00 3.51 N ATOM 0 H ARG A 37 1.382 9.294 2.251 1.00 0.47 H new ATOM 0 HA ARG A 37 -1.288 10.205 2.315 1.00 0.58 H new ATOM 0 HB2 ARG A 37 -0.789 10.757 -0.095 1.00 0.71 H new ATOM 0 HB3 ARG A 37 0.385 11.379 1.048 1.00 0.71 H new ATOM 0 HG2 ARG A 37 1.709 9.176 0.531 1.00 0.74 H new ATOM 0 HG3 ARG A 37 0.676 9.073 -0.881 1.00 0.74 H new ATOM 0 HD2 ARG A 37 1.371 11.443 -1.466 1.00 1.05 H new ATOM 0 HD3 ARG A 37 2.522 11.374 -0.146 1.00 1.05 H new ATOM 0 HE ARG A 37 2.993 9.093 -1.759 1.00 1.93 H new ATOM 0 HH11 ARG A 37 3.137 12.614 -1.993 1.00 2.16 H new ATOM 0 HH12 ARG A 37 4.434 12.596 -3.192 1.00 2.16 H new ATOM 0 HH21 ARG A 37 4.659 9.080 -3.299 1.00 3.51 H new ATOM 0 HH22 ARG A 37 5.291 10.606 -3.927 1.00 3.51 H new ATOM 494 N ASP A 38 -0.780 7.354 0.798 1.00 0.52 N ATOM 495 CA ASP A 38 -1.449 6.206 0.197 1.00 0.61 C ATOM 496 C ASP A 38 -2.456 5.598 1.162 1.00 0.58 C ATOM 497 O ASP A 38 -3.653 5.553 0.882 1.00 0.69 O ATOM 498 CB ASP A 38 -0.420 5.152 -0.220 1.00 0.66 C ATOM 499 CG ASP A 38 0.591 5.691 -1.210 1.00 1.34 C ATOM 500 OD1 ASP A 38 1.615 6.255 -0.767 1.00 2.19 O ATOM 501 OD2 ASP A 38 0.363 5.549 -2.429 1.00 1.36 O ATOM 0 H ASP A 38 0.217 7.220 0.969 1.00 0.52 H new ATOM 0 HA ASP A 38 -1.985 6.550 -0.688 1.00 0.61 H new ATOM 0 HB2 ASP A 38 0.101 4.787 0.665 1.00 0.66 H new ATOM 0 HB3 ASP A 38 -0.936 4.299 -0.660 1.00 0.66 H new ATOM 506 N VAL A 39 -1.962 5.129 2.303 1.00 0.50 N ATOM 507 CA VAL A 39 -2.817 4.521 3.312 1.00 0.55 C ATOM 508 C VAL A 39 -3.898 5.494 3.774 1.00 0.52 C ATOM 509 O VAL A 39 -4.968 5.080 4.224 1.00 0.58 O ATOM 510 CB VAL A 39 -1.998 4.049 4.528 1.00 0.61 C ATOM 511 CG1 VAL A 39 -2.862 3.221 5.465 1.00 1.61 C ATOM 512 CG2 VAL A 39 -0.780 3.258 4.076 1.00 1.33 C ATOM 0 H VAL A 39 -0.973 5.159 2.551 1.00 0.50 H new ATOM 0 HA VAL A 39 -3.292 3.655 2.851 1.00 0.55 H new ATOM 0 HB VAL A 39 -1.651 4.927 5.073 1.00 0.61 H new ATOM 0 HG11 VAL A 39 -2.266 2.897 6.318 1.00 1.61 H new ATOM 0 HG12 VAL A 39 -3.699 3.824 5.816 1.00 1.61 H new ATOM 0 HG13 VAL A 39 -3.241 2.348 4.934 1.00 1.61 H new ATOM 0 HG21 VAL A 39 -0.213 2.933 4.948 1.00 1.33 H new ATOM 0 HG22 VAL A 39 -1.103 2.386 3.507 1.00 1.33 H new ATOM 0 HG23 VAL A 39 -0.150 3.888 3.448 1.00 1.33 H new ATOM 522 N LYS A 40 -3.612 6.788 3.659 1.00 0.48 N ATOM 523 CA LYS A 40 -4.565 7.819 4.056 1.00 0.55 C ATOM 524 C LYS A 40 -5.780 7.815 3.136 1.00 0.62 C ATOM 525 O LYS A 40 -6.920 7.879 3.597 1.00 0.65 O ATOM 526 CB LYS A 40 -3.904 9.200 4.027 1.00 0.63 C ATOM 527 CG LYS A 40 -3.180 9.564 5.312 1.00 0.70 C ATOM 528 CD LYS A 40 -2.468 10.902 5.186 1.00 1.42 C ATOM 529 CE LYS A 40 -1.720 11.261 6.458 1.00 1.63 C ATOM 530 NZ LYS A 40 -1.008 12.564 6.335 1.00 2.16 N ATOM 0 H LYS A 40 -2.729 7.147 3.295 1.00 0.48 H new ATOM 0 HA LYS A 40 -4.892 7.600 5.073 1.00 0.55 H new ATOM 0 HB2 LYS A 40 -3.195 9.235 3.200 1.00 0.63 H new ATOM 0 HB3 LYS A 40 -4.666 9.953 3.826 1.00 0.63 H new ATOM 0 HG2 LYS A 40 -3.894 9.606 6.135 1.00 0.70 H new ATOM 0 HG3 LYS A 40 -2.456 8.786 5.557 1.00 0.70 H new ATOM 0 HD2 LYS A 40 -1.769 10.865 4.351 1.00 1.42 H new ATOM 0 HD3 LYS A 40 -3.195 11.682 4.959 1.00 1.42 H new ATOM 0 HE2 LYS A 40 -2.422 11.308 7.291 1.00 1.63 H new ATOM 0 HE3 LYS A 40 -1.001 10.475 6.691 1.00 1.63 H new ATOM 0 HZ1 LYS A 40 -0.609 12.830 7.258 1.00 2.16 H new ATOM 0 HZ2 LYS A 40 -0.241 12.476 5.639 1.00 2.16 H new ATOM 0 HZ3 LYS A 40 -1.677 13.297 6.022 1.00 2.16 H new ATOM 544 N LEU A 41 -5.528 7.742 1.832 1.00 0.68 N ATOM 545 CA LEU A 41 -6.604 7.737 0.847 1.00 0.80 C ATOM 546 C LEU A 41 -6.697 6.387 0.143 1.00 0.81 C ATOM 547 O LEU A 41 -7.190 6.299 -0.981 1.00 0.94 O ATOM 548 CB LEU A 41 -6.390 8.848 -0.187 1.00 0.94 C ATOM 549 CG LEU A 41 -6.648 10.271 0.315 1.00 1.31 C ATOM 550 CD1 LEU A 41 -5.549 10.716 1.267 1.00 1.94 C ATOM 551 CD2 LEU A 41 -6.762 11.234 -0.856 1.00 1.76 C ATOM 0 H LEU A 41 -4.590 7.686 1.434 1.00 0.68 H new ATOM 0 HA LEU A 41 -7.540 7.917 1.376 1.00 0.80 H new ATOM 0 HB2 LEU A 41 -5.364 8.790 -0.551 1.00 0.94 H new ATOM 0 HB3 LEU A 41 -7.042 8.658 -1.040 1.00 0.94 H new ATOM 0 HG LEU A 41 -7.592 10.275 0.861 1.00 1.31 H new ATOM 0 HD11 LEU A 41 -5.754 11.730 1.611 1.00 1.94 H new ATOM 0 HD12 LEU A 41 -5.515 10.043 2.123 1.00 1.94 H new ATOM 0 HD13 LEU A 41 -4.589 10.695 0.750 1.00 1.94 H new ATOM 0 HD21 LEU A 41 -6.945 12.241 -0.482 1.00 1.76 H new ATOM 0 HD22 LEU A 41 -5.834 11.223 -1.428 1.00 1.76 H new ATOM 0 HD23 LEU A 41 -7.588 10.929 -1.498 1.00 1.76 H new ATOM 563 N CYS A 42 -6.225 5.337 0.809 1.00 0.71 N ATOM 564 CA CYS A 42 -6.261 3.997 0.238 1.00 0.77 C ATOM 565 C CYS A 42 -7.686 3.624 -0.152 1.00 0.83 C ATOM 566 O CYS A 42 -7.930 3.106 -1.241 1.00 0.98 O ATOM 567 CB CYS A 42 -5.705 2.977 1.234 1.00 0.70 C ATOM 568 SG CYS A 42 -5.722 1.272 0.632 1.00 1.02 S ATOM 0 H CYS A 42 -5.815 5.389 1.741 1.00 0.71 H new ATOM 0 HA CYS A 42 -5.639 3.988 -0.657 1.00 0.77 H new ATOM 0 HB2 CYS A 42 -4.681 3.252 1.485 1.00 0.70 H new ATOM 0 HB3 CYS A 42 -6.285 3.031 2.155 1.00 0.70 H new ATOM 0 HG CYS A 42 -5.231 0.485 1.543 1.00 1.02 H new ATOM 574 N ALA A 43 -8.620 3.903 0.752 1.00 0.74 N ATOM 575 CA ALA A 43 -10.031 3.605 0.524 1.00 0.80 C ATOM 576 C ALA A 43 -10.884 4.069 1.699 1.00 0.70 C ATOM 577 O ALA A 43 -11.966 3.530 1.938 1.00 0.69 O ATOM 578 CB ALA A 43 -10.223 2.113 0.306 1.00 0.84 C ATOM 0 H ALA A 43 -8.424 4.337 1.654 1.00 0.74 H new ATOM 0 HA ALA A 43 -10.350 4.144 -0.368 1.00 0.80 H new ATOM 0 HB1 ALA A 43 -11.279 1.903 0.137 1.00 0.84 H new ATOM 0 HB2 ALA A 43 -9.646 1.795 -0.563 1.00 0.84 H new ATOM 0 HB3 ALA A 43 -9.881 1.570 1.187 1.00 0.84 H new ATOM 584 N PHE A 44 -10.391 5.068 2.432 1.00 0.65 N ATOM 585 CA PHE A 44 -11.090 5.591 3.589 1.00 0.64 C ATOM 586 C PHE A 44 -11.130 4.515 4.651 1.00 0.54 C ATOM 587 O PHE A 44 -11.882 4.593 5.623 1.00 0.60 O ATOM 588 CB PHE A 44 -12.506 6.043 3.223 1.00 0.78 C ATOM 589 CG PHE A 44 -12.544 7.069 2.124 1.00 1.40 C ATOM 590 CD1 PHE A 44 -12.351 8.412 2.404 1.00 1.70 C ATOM 591 CD2 PHE A 44 -12.772 6.687 0.812 1.00 2.24 C ATOM 592 CE1 PHE A 44 -12.385 9.356 1.395 1.00 2.62 C ATOM 593 CE2 PHE A 44 -12.807 7.626 -0.201 1.00 3.30 C ATOM 594 CZ PHE A 44 -12.614 8.964 0.092 1.00 3.45 C ATOM 0 H PHE A 44 -9.502 5.529 2.236 1.00 0.65 H new ATOM 0 HA PHE A 44 -10.561 6.466 3.967 1.00 0.64 H new ATOM 0 HB2 PHE A 44 -13.089 5.174 2.918 1.00 0.78 H new ATOM 0 HB3 PHE A 44 -12.988 6.454 4.110 1.00 0.78 H new ATOM 0 HD1 PHE A 44 -12.172 8.725 3.422 1.00 1.70 H new ATOM 0 HD2 PHE A 44 -12.924 5.644 0.578 1.00 2.24 H new ATOM 0 HE1 PHE A 44 -12.232 10.400 1.626 1.00 2.62 H new ATOM 0 HE2 PHE A 44 -12.985 7.316 -1.220 1.00 3.30 H new ATOM 0 HZ PHE A 44 -12.642 9.700 -0.698 1.00 3.45 H new ATOM 604 N GLU A 45 -10.294 3.501 4.447 1.00 0.49 N ATOM 605 CA GLU A 45 -10.212 2.382 5.359 1.00 0.51 C ATOM 606 C GLU A 45 -9.262 2.680 6.513 1.00 0.49 C ATOM 607 O GLU A 45 -9.573 2.406 7.671 1.00 0.54 O ATOM 608 CB GLU A 45 -9.764 1.118 4.618 1.00 0.63 C ATOM 609 CG GLU A 45 -10.767 0.631 3.586 1.00 0.95 C ATOM 610 CD GLU A 45 -12.104 0.265 4.199 1.00 1.32 C ATOM 611 OE1 GLU A 45 -12.275 -0.908 4.595 1.00 1.20 O ATOM 612 OE2 GLU A 45 -12.980 1.150 4.284 1.00 2.10 O ATOM 0 H GLU A 45 -9.662 3.439 3.649 1.00 0.49 H new ATOM 0 HA GLU A 45 -11.207 2.215 5.773 1.00 0.51 H new ATOM 0 HB2 GLU A 45 -8.813 1.315 4.123 1.00 0.63 H new ATOM 0 HB3 GLU A 45 -9.588 0.324 5.344 1.00 0.63 H new ATOM 0 HG2 GLU A 45 -10.916 1.407 2.835 1.00 0.95 H new ATOM 0 HG3 GLU A 45 -10.358 -0.238 3.070 1.00 0.95 H new ATOM 619 N ASP A 46 -8.101 3.246 6.189 1.00 0.48 N ATOM 620 CA ASP A 46 -7.112 3.580 7.205 1.00 0.48 C ATOM 621 C ASP A 46 -6.825 5.076 7.210 1.00 0.50 C ATOM 622 O ASP A 46 -5.745 5.512 7.608 1.00 0.59 O ATOM 623 CB ASP A 46 -5.820 2.799 6.967 1.00 0.56 C ATOM 624 CG ASP A 46 -6.028 1.299 7.044 1.00 0.72 C ATOM 625 OD1 ASP A 46 -6.323 0.686 5.996 1.00 0.80 O ATOM 626 OD2 ASP A 46 -5.895 0.736 8.151 1.00 0.83 O ATOM 0 H ASP A 46 -7.825 3.481 5.235 1.00 0.48 H new ATOM 0 HA ASP A 46 -7.518 3.303 8.178 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -5.418 3.057 5.987 1.00 0.56 H new ATOM 0 HB3 ASP A 46 -5.077 3.098 7.706 1.00 0.56 H new ATOM 631 N ALA A 47 -7.806 5.859 6.769 1.00 0.50 N ATOM 632 CA ALA A 47 -7.667 7.310 6.727 1.00 0.64 C ATOM 633 C ALA A 47 -7.556 7.904 8.131 1.00 0.80 C ATOM 634 O ALA A 47 -7.438 9.119 8.290 1.00 0.98 O ATOM 635 CB ALA A 47 -8.844 7.928 5.986 1.00 0.65 C ATOM 0 H ALA A 47 -8.705 5.512 6.436 1.00 0.50 H new ATOM 0 HA ALA A 47 -6.745 7.542 6.194 1.00 0.64 H new ATOM 0 HB1 ALA A 47 -8.730 9.012 5.961 1.00 0.65 H new ATOM 0 HB2 ALA A 47 -8.875 7.543 4.967 1.00 0.65 H new ATOM 0 HB3 ALA A 47 -9.771 7.673 6.499 1.00 0.65 H new ATOM 641 N ASP A 48 -7.593 7.043 9.145 1.00 0.79 N ATOM 642 CA ASP A 48 -7.497 7.488 10.532 1.00 0.98 C ATOM 643 C ASP A 48 -6.211 6.987 11.178 1.00 1.06 C ATOM 644 O ASP A 48 -5.867 7.394 12.289 1.00 1.24 O ATOM 645 CB ASP A 48 -8.707 6.999 11.330 1.00 1.10 C ATOM 646 CG ASP A 48 -10.018 7.522 10.775 1.00 1.63 C ATOM 647 OD1 ASP A 48 -10.456 8.608 11.209 1.00 2.33 O ATOM 648 OD2 ASP A 48 -10.606 6.844 9.907 1.00 2.11 O ATOM 0 H ASP A 48 -7.689 6.034 9.032 1.00 0.79 H new ATOM 0 HA ASP A 48 -7.482 8.578 10.537 1.00 0.98 H new ATOM 0 HB2 ASP A 48 -8.724 5.909 11.327 1.00 1.10 H new ATOM 0 HB3 ASP A 48 -8.605 7.313 12.369 1.00 1.10 H new ATOM 653 N HIS A 49 -5.507 6.103 10.473 1.00 0.95 N ATOM 654 CA HIS A 49 -4.251 5.536 10.966 1.00 1.05 C ATOM 655 C HIS A 49 -4.478 4.713 12.230 1.00 0.56 C ATOM 656 O HIS A 49 -4.843 5.248 13.277 1.00 1.09 O ATOM 657 CB HIS A 49 -3.232 6.643 11.241 1.00 1.78 C ATOM 658 CG HIS A 49 -3.033 7.575 10.088 1.00 2.47 C ATOM 659 ND1 HIS A 49 -3.723 8.761 9.953 1.00 3.08 N ATOM 660 CD2 HIS A 49 -2.213 7.494 9.013 1.00 3.07 C ATOM 661 CE1 HIS A 49 -3.339 9.368 8.845 1.00 3.59 C ATOM 662 NE2 HIS A 49 -2.422 8.620 8.257 1.00 3.59 N ATOM 0 H HIS A 49 -5.786 5.762 9.553 1.00 0.95 H new ATOM 0 HA HIS A 49 -3.858 4.877 10.192 1.00 1.05 H new ATOM 0 HB2 HIS A 49 -3.557 7.217 12.109 1.00 1.78 H new ATOM 0 HB3 HIS A 49 -2.275 6.189 11.499 1.00 1.78 H new ATOM 0 HD1 HIS A 49 -4.421 9.114 10.607 1.00 3.08 H new ATOM 0 HD2 HIS A 49 -1.523 6.693 8.792 1.00 3.07 H new ATOM 0 HE1 HIS A 49 -3.711 10.314 8.481 1.00 3.59 H new ATOM 671 N ARG A 50 -4.256 3.408 12.125 1.00 0.62 N ATOM 672 CA ARG A 50 -4.436 2.508 13.258 1.00 1.10 C ATOM 673 C ARG A 50 -3.142 2.350 14.052 1.00 0.91 C ATOM 674 O ARG A 50 -3.102 2.629 15.250 1.00 0.91 O ATOM 675 CB ARG A 50 -4.926 1.141 12.774 1.00 1.88 C ATOM 676 CG ARG A 50 -5.199 0.157 13.900 1.00 2.55 C ATOM 677 CD ARG A 50 -5.823 -1.127 13.378 1.00 3.23 C ATOM 678 NE ARG A 50 -4.984 -1.776 12.375 1.00 3.79 N ATOM 679 CZ ARG A 50 -5.356 -2.849 11.683 1.00 4.66 C ATOM 680 NH1 ARG A 50 -6.548 -3.393 11.886 1.00 5.03 N ATOM 681 NH2 ARG A 50 -4.535 -3.379 10.787 1.00 5.44 N ATOM 0 H ARG A 50 -3.951 2.949 11.267 1.00 0.62 H new ATOM 0 HA ARG A 50 -5.186 2.945 13.918 1.00 1.10 H new ATOM 0 HB2 ARG A 50 -5.838 1.277 12.193 1.00 1.88 H new ATOM 0 HB3 ARG A 50 -4.181 0.714 12.103 1.00 1.88 H new ATOM 0 HG2 ARG A 50 -4.268 -0.074 14.417 1.00 2.55 H new ATOM 0 HG3 ARG A 50 -5.865 0.615 14.632 1.00 2.55 H new ATOM 0 HD2 ARG A 50 -5.990 -1.812 14.209 1.00 3.23 H new ATOM 0 HD3 ARG A 50 -6.799 -0.906 12.946 1.00 3.23 H new ATOM 0 HE ARG A 50 -4.060 -1.384 12.195 1.00 3.79 H new ATOM 0 HH11 ARG A 50 -7.183 -2.989 12.575 1.00 5.03 H new ATOM 0 HH12 ARG A 50 -6.830 -4.216 11.354 1.00 5.03 H new ATOM 0 HH21 ARG A 50 -3.617 -2.964 10.628 1.00 5.44 H new ATOM 0 HH22 ARG A 50 -4.821 -4.202 10.257 1.00 5.44 H new ATOM 695 N THR A 51 -2.083 1.902 13.380 1.00 0.81 N ATOM 696 CA THR A 51 -0.792 1.701 14.029 1.00 0.67 C ATOM 697 C THR A 51 0.338 1.738 13.002 1.00 0.59 C ATOM 698 O THR A 51 0.104 1.538 11.812 1.00 0.59 O ATOM 699 CB THR A 51 -0.756 0.357 14.785 1.00 0.73 C ATOM 700 OG1 THR A 51 -1.939 0.210 15.580 1.00 1.01 O ATOM 701 CG2 THR A 51 0.468 0.263 15.680 1.00 0.75 C ATOM 0 H THR A 51 -2.095 1.672 12.386 1.00 0.81 H new ATOM 0 HA THR A 51 -0.653 2.511 14.745 1.00 0.67 H new ATOM 0 HB THR A 51 -0.707 -0.442 14.046 1.00 0.73 H new ATOM 0 HG1 THR A 51 -1.909 -0.646 16.056 1.00 1.01 H new ATOM 0 HG21 THR A 51 0.466 -0.695 16.200 1.00 0.75 H new ATOM 0 HG22 THR A 51 1.370 0.345 15.073 1.00 0.75 H new ATOM 0 HG23 THR A 51 0.448 1.072 16.410 1.00 0.75 H new ATOM 709 N TYR A 52 1.560 2.003 13.459 1.00 0.55 N ATOM 710 CA TYR A 52 2.708 2.069 12.558 1.00 0.52 C ATOM 711 C TYR A 52 2.966 0.724 11.876 1.00 0.43 C ATOM 712 O TYR A 52 3.163 0.670 10.660 1.00 0.42 O ATOM 713 CB TYR A 52 3.964 2.570 13.292 1.00 0.56 C ATOM 714 CG TYR A 52 4.580 1.603 14.287 1.00 0.52 C ATOM 715 CD1 TYR A 52 3.829 1.038 15.312 1.00 0.49 C ATOM 716 CD2 TYR A 52 5.929 1.278 14.213 1.00 0.55 C ATOM 717 CE1 TYR A 52 4.404 0.177 16.228 1.00 0.49 C ATOM 718 CE2 TYR A 52 6.509 0.414 15.122 1.00 0.55 C ATOM 719 CZ TYR A 52 5.743 -0.132 16.129 1.00 0.52 C ATOM 720 OH TYR A 52 6.317 -0.989 17.039 1.00 0.57 O ATOM 0 H TYR A 52 1.780 2.174 14.440 1.00 0.55 H new ATOM 0 HA TYR A 52 2.468 2.790 11.777 1.00 0.52 H new ATOM 0 HB2 TYR A 52 4.719 2.825 12.548 1.00 0.56 H new ATOM 0 HB3 TYR A 52 3.711 3.490 13.818 1.00 0.56 H new ATOM 0 HD1 TYR A 52 2.779 1.276 15.394 1.00 0.49 H new ATOM 0 HD2 TYR A 52 6.536 1.709 13.430 1.00 0.55 H new ATOM 0 HE1 TYR A 52 3.806 -0.252 17.018 1.00 0.49 H new ATOM 0 HE2 TYR A 52 7.558 0.168 15.044 1.00 0.55 H new ATOM 0 HH TYR A 52 7.267 -1.102 16.827 1.00 0.57 H new ATOM 730 N VAL A 53 2.956 -0.360 12.647 1.00 0.39 N ATOM 731 CA VAL A 53 3.177 -1.687 12.081 1.00 0.35 C ATOM 732 C VAL A 53 1.925 -2.182 11.367 1.00 0.37 C ATOM 733 O VAL A 53 2.012 -2.778 10.295 1.00 0.38 O ATOM 734 CB VAL A 53 3.602 -2.715 13.149 1.00 0.38 C ATOM 735 CG1 VAL A 53 3.608 -4.125 12.570 1.00 0.38 C ATOM 736 CG2 VAL A 53 4.974 -2.368 13.700 1.00 0.40 C ATOM 0 H VAL A 53 2.799 -0.347 13.655 1.00 0.39 H new ATOM 0 HA VAL A 53 3.993 -1.591 11.365 1.00 0.35 H new ATOM 0 HB VAL A 53 2.878 -2.681 13.963 1.00 0.38 H new ATOM 0 HG11 VAL A 53 3.911 -4.834 13.341 1.00 0.38 H new ATOM 0 HG12 VAL A 53 2.608 -4.378 12.217 1.00 0.38 H new ATOM 0 HG13 VAL A 53 4.309 -4.173 11.737 1.00 0.38 H new ATOM 0 HG21 VAL A 53 5.260 -3.103 14.453 1.00 0.40 H new ATOM 0 HG22 VAL A 53 5.704 -2.375 12.890 1.00 0.40 H new ATOM 0 HG23 VAL A 53 4.944 -1.377 14.153 1.00 0.40 H new ATOM 746 N ASP A 54 0.762 -1.936 11.967 1.00 0.42 N ATOM 747 CA ASP A 54 -0.501 -2.352 11.363 1.00 0.49 C ATOM 748 C ASP A 54 -0.631 -1.750 9.972 1.00 0.49 C ATOM 749 O ASP A 54 -1.012 -2.430 9.019 1.00 0.53 O ATOM 750 CB ASP A 54 -1.684 -1.930 12.236 1.00 0.57 C ATOM 751 CG ASP A 54 -1.789 -2.756 13.504 1.00 0.60 C ATOM 752 OD1 ASP A 54 -0.880 -2.655 14.355 1.00 0.62 O ATOM 753 OD2 ASP A 54 -2.784 -3.497 13.651 1.00 0.65 O ATOM 0 H ASP A 54 0.668 -1.456 12.862 1.00 0.42 H new ATOM 0 HA ASP A 54 -0.508 -3.439 11.284 1.00 0.49 H new ATOM 0 HB2 ASP A 54 -1.581 -0.877 12.499 1.00 0.57 H new ATOM 0 HB3 ASP A 54 -2.607 -2.027 11.664 1.00 0.57 H new ATOM 758 N LEU A 55 -0.309 -0.465 9.865 1.00 0.51 N ATOM 759 CA LEU A 55 -0.353 0.231 8.589 1.00 0.57 C ATOM 760 C LEU A 55 0.683 -0.379 7.655 1.00 0.47 C ATOM 761 O LEU A 55 0.463 -0.500 6.449 1.00 0.47 O ATOM 762 CB LEU A 55 -0.093 1.730 8.794 1.00 0.67 C ATOM 763 CG LEU A 55 0.045 2.566 7.514 1.00 0.83 C ATOM 764 CD1 LEU A 55 -0.429 3.990 7.759 1.00 1.34 C ATOM 765 CD2 LEU A 55 1.485 2.572 7.023 1.00 1.81 C ATOM 0 H LEU A 55 -0.014 0.115 10.651 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.341 0.122 8.143 1.00 0.57 H new ATOM 0 HB2 LEU A 55 -0.908 2.143 9.389 1.00 0.67 H new ATOM 0 HB3 LEU A 55 0.819 1.844 9.380 1.00 0.67 H new ATOM 0 HG LEU A 55 -0.579 2.113 6.744 1.00 0.83 H new ATOM 0 HD11 LEU A 55 -0.325 4.571 6.842 1.00 1.34 H new ATOM 0 HD12 LEU A 55 -1.475 3.978 8.064 1.00 1.34 H new ATOM 0 HD13 LEU A 55 0.173 4.444 8.546 1.00 1.34 H new ATOM 0 HD21 LEU A 55 1.557 3.171 6.115 1.00 1.81 H new ATOM 0 HD22 LEU A 55 2.130 2.999 7.791 1.00 1.81 H new ATOM 0 HD23 LEU A 55 1.801 1.551 6.810 1.00 1.81 H new ATOM 777 N LYS A 56 1.814 -0.769 8.236 1.00 0.44 N ATOM 778 CA LYS A 56 2.891 -1.391 7.479 1.00 0.41 C ATOM 779 C LYS A 56 2.458 -2.767 6.988 1.00 0.35 C ATOM 780 O LYS A 56 2.958 -3.265 5.981 1.00 0.34 O ATOM 781 CB LYS A 56 4.147 -1.510 8.346 1.00 0.48 C ATOM 782 CG LYS A 56 5.314 -2.192 7.647 1.00 0.82 C ATOM 783 CD LYS A 56 5.837 -1.367 6.480 1.00 1.29 C ATOM 784 CE LYS A 56 6.449 -0.057 6.946 1.00 2.17 C ATOM 785 NZ LYS A 56 7.043 0.712 5.817 1.00 2.86 N ATOM 0 H LYS A 56 2.007 -0.664 9.232 1.00 0.44 H new ATOM 0 HA LYS A 56 3.121 -0.766 6.616 1.00 0.41 H new ATOM 0 HB2 LYS A 56 4.456 -0.513 8.660 1.00 0.48 H new ATOM 0 HB3 LYS A 56 3.901 -2.067 9.250 1.00 0.48 H new ATOM 0 HG2 LYS A 56 6.119 -2.359 8.363 1.00 0.82 H new ATOM 0 HG3 LYS A 56 4.999 -3.172 7.287 1.00 0.82 H new ATOM 0 HD2 LYS A 56 6.584 -1.943 5.933 1.00 1.29 H new ATOM 0 HD3 LYS A 56 5.022 -1.161 5.786 1.00 1.29 H new ATOM 0 HE2 LYS A 56 5.684 0.547 7.434 1.00 2.17 H new ATOM 0 HE3 LYS A 56 7.218 -0.261 7.691 1.00 2.17 H new ATOM 0 HZ1 LYS A 56 7.435 1.607 6.174 1.00 2.86 H new ATOM 0 HZ2 LYS A 56 7.802 0.153 5.377 1.00 2.86 H new ATOM 0 HZ3 LYS A 56 6.308 0.914 5.110 1.00 2.86 H new ATOM 799 N ASP A 57 1.523 -3.377 7.715 1.00 0.37 N ATOM 800 CA ASP A 57 1.008 -4.689 7.355 1.00 0.39 C ATOM 801 C ASP A 57 0.086 -4.586 6.148 1.00 0.39 C ATOM 802 O ASP A 57 0.096 -5.449 5.272 1.00 0.38 O ATOM 803 CB ASP A 57 0.257 -5.314 8.534 1.00 0.49 C ATOM 804 CG ASP A 57 1.182 -5.702 9.673 1.00 1.13 C ATOM 805 OD1 ASP A 57 2.077 -6.543 9.450 1.00 1.08 O ATOM 806 OD2 ASP A 57 1.013 -5.158 10.785 1.00 2.04 O ATOM 0 H ASP A 57 1.109 -2.979 8.558 1.00 0.37 H new ATOM 0 HA ASP A 57 1.853 -5.328 7.099 1.00 0.39 H new ATOM 0 HB2 ASP A 57 -0.489 -4.609 8.900 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -0.281 -6.197 8.190 1.00 0.49 H new ATOM 811 N LYS A 58 -0.712 -3.523 6.113 1.00 0.43 N ATOM 812 CA LYS A 58 -1.633 -3.298 5.006 1.00 0.46 C ATOM 813 C LYS A 58 -0.856 -3.038 3.720 1.00 0.41 C ATOM 814 O LYS A 58 -1.281 -3.429 2.633 1.00 0.41 O ATOM 815 CB LYS A 58 -2.555 -2.115 5.310 1.00 0.55 C ATOM 816 CG LYS A 58 -3.606 -1.864 4.239 1.00 1.26 C ATOM 817 CD LYS A 58 -4.601 -3.011 4.151 1.00 1.54 C ATOM 818 CE LYS A 58 -5.660 -2.751 3.093 1.00 1.87 C ATOM 819 NZ LYS A 58 -6.646 -3.863 3.011 1.00 2.38 N ATOM 0 H LYS A 58 -0.739 -2.806 6.838 1.00 0.43 H new ATOM 0 HA LYS A 58 -2.243 -4.192 4.876 1.00 0.46 H new ATOM 0 HB2 LYS A 58 -3.055 -2.292 6.262 1.00 0.55 H new ATOM 0 HB3 LYS A 58 -1.950 -1.216 5.430 1.00 0.55 H new ATOM 0 HG2 LYS A 58 -4.136 -0.938 4.459 1.00 1.26 H new ATOM 0 HG3 LYS A 58 -3.118 -1.730 3.274 1.00 1.26 H new ATOM 0 HD2 LYS A 58 -4.072 -3.935 3.918 1.00 1.54 H new ATOM 0 HD3 LYS A 58 -5.080 -3.153 5.120 1.00 1.54 H new ATOM 0 HE2 LYS A 58 -6.180 -1.820 3.321 1.00 1.87 H new ATOM 0 HE3 LYS A 58 -5.180 -2.619 2.123 1.00 1.87 H new ATOM 0 HZ1 LYS A 58 -7.352 -3.648 2.278 1.00 2.38 H new ATOM 0 HZ2 LYS A 58 -6.154 -4.746 2.769 1.00 2.38 H new ATOM 0 HZ3 LYS A 58 -7.123 -3.973 3.929 1.00 2.38 H new ATOM 833 N TRP A 59 0.290 -2.377 3.859 1.00 0.38 N ATOM 834 CA TRP A 59 1.143 -2.064 2.723 1.00 0.35 C ATOM 835 C TRP A 59 1.877 -3.321 2.258 1.00 0.28 C ATOM 836 O TRP A 59 1.865 -3.661 1.071 1.00 0.28 O ATOM 837 CB TRP A 59 2.132 -0.958 3.123 1.00 0.37 C ATOM 838 CG TRP A 59 3.407 -0.941 2.336 1.00 0.36 C ATOM 839 CD1 TRP A 59 4.510 -1.712 2.556 1.00 0.32 C ATOM 840 CD2 TRP A 59 3.721 -0.098 1.222 1.00 0.43 C ATOM 841 NE1 TRP A 59 5.489 -1.408 1.640 1.00 0.37 N ATOM 842 CE2 TRP A 59 5.029 -0.421 0.810 1.00 0.43 C ATOM 843 CE3 TRP A 59 3.022 0.894 0.530 1.00 0.50 C ATOM 844 CZ2 TRP A 59 5.650 0.213 -0.262 1.00 0.51 C ATOM 845 CZ3 TRP A 59 3.642 1.524 -0.532 1.00 0.57 C ATOM 846 CH2 TRP A 59 4.941 1.181 -0.920 1.00 0.57 C ATOM 0 H TRP A 59 0.649 -2.047 4.755 1.00 0.38 H new ATOM 0 HA TRP A 59 0.536 -1.705 1.891 1.00 0.35 H new ATOM 0 HB2 TRP A 59 1.640 0.008 3.011 1.00 0.37 H new ATOM 0 HB3 TRP A 59 2.375 -1.072 4.179 1.00 0.37 H new ATOM 0 HD1 TRP A 59 4.601 -2.453 3.336 1.00 0.32 H new ATOM 0 HE1 TRP A 59 6.408 -1.846 1.587 1.00 0.37 H new ATOM 0 HE3 TRP A 59 2.017 1.163 0.819 1.00 0.50 H new ATOM 0 HZ2 TRP A 59 6.653 -0.049 -0.563 1.00 0.51 H new ATOM 0 HZ3 TRP A 59 3.114 2.296 -1.072 1.00 0.57 H new ATOM 0 HH2 TRP A 59 5.394 1.691 -1.757 1.00 0.57 H new ATOM 857 N LYS A 60 2.507 -4.005 3.206 1.00 0.25 N ATOM 858 CA LYS A 60 3.240 -5.231 2.920 1.00 0.21 C ATOM 859 C LYS A 60 2.335 -6.267 2.261 1.00 0.21 C ATOM 860 O LYS A 60 2.743 -6.968 1.337 1.00 0.25 O ATOM 861 CB LYS A 60 3.842 -5.792 4.217 1.00 0.23 C ATOM 862 CG LYS A 60 4.211 -7.266 4.145 1.00 0.36 C ATOM 863 CD LYS A 60 3.078 -8.149 4.647 1.00 0.85 C ATOM 864 CE LYS A 60 3.423 -9.622 4.522 1.00 0.62 C ATOM 865 NZ LYS A 60 2.326 -10.494 5.022 1.00 1.06 N ATOM 0 H LYS A 60 2.524 -3.728 4.187 1.00 0.25 H new ATOM 0 HA LYS A 60 4.046 -4.999 2.224 1.00 0.21 H new ATOM 0 HB2 LYS A 60 4.733 -5.217 4.469 1.00 0.23 H new ATOM 0 HB3 LYS A 60 3.129 -5.646 5.028 1.00 0.23 H new ATOM 0 HG2 LYS A 60 4.452 -7.532 3.116 1.00 0.36 H new ATOM 0 HG3 LYS A 60 5.106 -7.448 4.740 1.00 0.36 H new ATOM 0 HD2 LYS A 60 2.865 -7.911 5.689 1.00 0.85 H new ATOM 0 HD3 LYS A 60 2.172 -7.937 4.080 1.00 0.85 H new ATOM 0 HE2 LYS A 60 3.628 -9.859 3.478 1.00 0.62 H new ATOM 0 HE3 LYS A 60 4.335 -9.830 5.081 1.00 0.62 H new ATOM 0 HZ1 LYS A 60 2.601 -11.492 4.919 1.00 1.06 H new ATOM 0 HZ2 LYS A 60 2.147 -10.286 6.025 1.00 1.06 H new ATOM 0 HZ3 LYS A 60 1.462 -10.315 4.472 1.00 1.06 H new ATOM 879 N THR A 61 1.107 -6.364 2.753 1.00 0.22 N ATOM 880 CA THR A 61 0.140 -7.313 2.213 1.00 0.27 C ATOM 881 C THR A 61 -0.360 -6.874 0.841 1.00 0.28 C ATOM 882 O THR A 61 -0.683 -7.707 -0.002 1.00 0.35 O ATOM 883 CB THR A 61 -1.066 -7.482 3.159 1.00 0.34 C ATOM 884 OG1 THR A 61 -0.625 -7.962 4.435 1.00 0.97 O ATOM 885 CG2 THR A 61 -2.088 -8.450 2.577 1.00 0.80 C ATOM 0 H THR A 61 0.756 -5.797 3.525 1.00 0.22 H new ATOM 0 HA THR A 61 0.655 -8.269 2.116 1.00 0.27 H new ATOM 0 HB THR A 61 -1.540 -6.508 3.278 1.00 0.34 H new ATOM 0 HG1 THR A 61 -0.293 -7.211 4.970 1.00 0.97 H new ATOM 0 HG21 THR A 61 -2.927 -8.550 3.265 1.00 0.80 H new ATOM 0 HG22 THR A 61 -2.446 -8.069 1.621 1.00 0.80 H new ATOM 0 HG23 THR A 61 -1.623 -9.424 2.428 1.00 0.80 H new ATOM 893 N LEU A 62 -0.414 -5.565 0.619 1.00 0.28 N ATOM 894 CA LEU A 62 -0.880 -5.028 -0.651 1.00 0.36 C ATOM 895 C LEU A 62 0.092 -5.375 -1.778 1.00 0.35 C ATOM 896 O LEU A 62 -0.314 -5.553 -2.927 1.00 0.42 O ATOM 897 CB LEU A 62 -1.079 -3.511 -0.532 1.00 0.43 C ATOM 898 CG LEU A 62 -0.277 -2.645 -1.506 1.00 0.61 C ATOM 899 CD1 LEU A 62 -0.999 -2.532 -2.840 1.00 1.00 C ATOM 900 CD2 LEU A 62 -0.038 -1.269 -0.904 1.00 1.27 C ATOM 0 H LEU A 62 -0.141 -4.858 1.302 1.00 0.28 H new ATOM 0 HA LEU A 62 -1.839 -5.483 -0.898 1.00 0.36 H new ATOM 0 HB2 LEU A 62 -2.138 -3.293 -0.672 1.00 0.43 H new ATOM 0 HB3 LEU A 62 -0.823 -3.211 0.484 1.00 0.43 H new ATOM 0 HG LEU A 62 0.688 -3.119 -1.684 1.00 0.61 H new ATOM 0 HD11 LEU A 62 -0.413 -1.913 -3.519 1.00 1.00 H new ATOM 0 HD12 LEU A 62 -1.124 -3.525 -3.271 1.00 1.00 H new ATOM 0 HD13 LEU A 62 -1.978 -2.077 -2.687 1.00 1.00 H new ATOM 0 HD21 LEU A 62 0.533 -0.660 -1.604 1.00 1.27 H new ATOM 0 HD22 LEU A 62 -0.996 -0.789 -0.703 1.00 1.27 H new ATOM 0 HD23 LEU A 62 0.520 -1.371 0.027 1.00 1.27 H new ATOM 912 N VAL A 63 1.376 -5.477 -1.443 1.00 0.30 N ATOM 913 CA VAL A 63 2.395 -5.807 -2.436 1.00 0.33 C ATOM 914 C VAL A 63 2.583 -7.317 -2.550 1.00 0.38 C ATOM 915 O VAL A 63 2.739 -7.849 -3.649 1.00 0.47 O ATOM 916 CB VAL A 63 3.749 -5.140 -2.115 1.00 0.34 C ATOM 917 CG1 VAL A 63 3.631 -3.627 -2.207 1.00 0.40 C ATOM 918 CG2 VAL A 63 4.249 -5.556 -0.741 1.00 0.28 C ATOM 0 H VAL A 63 1.734 -5.337 -0.498 1.00 0.30 H new ATOM 0 HA VAL A 63 2.039 -5.418 -3.390 1.00 0.33 H new ATOM 0 HB VAL A 63 4.477 -5.476 -2.853 1.00 0.34 H new ATOM 0 HG11 VAL A 63 4.595 -3.172 -1.978 1.00 0.40 H new ATOM 0 HG12 VAL A 63 3.328 -3.346 -3.216 1.00 0.40 H new ATOM 0 HG13 VAL A 63 2.885 -3.276 -1.494 1.00 0.40 H new ATOM 0 HG21 VAL A 63 5.205 -5.072 -0.540 1.00 0.28 H new ATOM 0 HG22 VAL A 63 3.524 -5.257 0.016 1.00 0.28 H new ATOM 0 HG23 VAL A 63 4.377 -6.638 -0.713 1.00 0.28 H new ATOM 928 N HIS A 64 2.575 -8.006 -1.412 1.00 0.34 N ATOM 929 CA HIS A 64 2.728 -9.455 -1.400 1.00 0.43 C ATOM 930 C HIS A 64 1.561 -10.117 -2.131 1.00 0.48 C ATOM 931 O HIS A 64 1.725 -11.158 -2.768 1.00 0.54 O ATOM 932 CB HIS A 64 2.827 -9.965 0.046 1.00 0.52 C ATOM 933 CG HIS A 64 1.730 -10.907 0.451 1.00 0.53 C ATOM 934 ND1 HIS A 64 1.862 -12.278 0.408 1.00 1.06 N ATOM 935 CD2 HIS A 64 0.478 -10.665 0.911 1.00 1.05 C ATOM 936 CE1 HIS A 64 0.741 -12.839 0.824 1.00 1.24 C ATOM 937 NE2 HIS A 64 -0.114 -11.883 1.136 1.00 1.13 N ATOM 0 H HIS A 64 2.464 -7.584 -0.490 1.00 0.34 H new ATOM 0 HA HIS A 64 3.649 -9.718 -1.920 1.00 0.43 H new ATOM 0 HB2 HIS A 64 3.786 -10.467 0.176 1.00 0.52 H new ATOM 0 HB3 HIS A 64 2.821 -9.109 0.721 1.00 0.52 H new ATOM 0 HD2 HIS A 64 0.030 -9.695 1.071 1.00 1.05 H new ATOM 0 HE1 HIS A 64 0.555 -13.900 0.897 1.00 1.24 H new ATOM 0 HE2 HIS A 64 -1.061 -12.026 1.487 1.00 1.13 H new ATOM 946 N THR A 65 0.388 -9.502 -2.031 1.00 0.47 N ATOM 947 CA THR A 65 -0.812 -10.024 -2.677 1.00 0.54 C ATOM 948 C THR A 65 -0.838 -9.679 -4.165 1.00 0.57 C ATOM 949 O THR A 65 -1.582 -10.284 -4.937 1.00 0.65 O ATOM 950 CB THR A 65 -2.092 -9.475 -2.015 1.00 0.56 C ATOM 951 OG1 THR A 65 -3.220 -10.278 -2.384 1.00 0.99 O ATOM 952 CG2 THR A 65 -2.345 -8.030 -2.423 1.00 1.18 C ATOM 0 H THR A 65 0.242 -8.639 -1.507 1.00 0.47 H new ATOM 0 HA THR A 65 -0.783 -11.107 -2.559 1.00 0.54 H new ATOM 0 HB THR A 65 -1.952 -9.512 -0.935 1.00 0.56 H new ATOM 0 HG1 THR A 65 -3.163 -10.505 -3.336 1.00 0.99 H new ATOM 0 HG21 THR A 65 -3.254 -7.670 -1.941 1.00 1.18 H new ATOM 0 HG22 THR A 65 -1.502 -7.412 -2.115 1.00 1.18 H new ATOM 0 HG23 THR A 65 -2.461 -7.972 -3.505 1.00 1.18 H new ATOM 960 N ALA A 66 -0.024 -8.702 -4.557 1.00 0.55 N ATOM 961 CA ALA A 66 0.041 -8.271 -5.951 1.00 0.62 C ATOM 962 C ALA A 66 0.292 -9.451 -6.883 1.00 0.72 C ATOM 963 O ALA A 66 -0.619 -9.918 -7.566 1.00 0.84 O ATOM 964 CB ALA A 66 1.122 -7.215 -6.130 1.00 0.58 C ATOM 0 H ALA A 66 0.599 -8.194 -3.929 1.00 0.55 H new ATOM 0 HA ALA A 66 -0.923 -7.835 -6.213 1.00 0.62 H new ATOM 0 HB1 ALA A 66 1.158 -6.904 -7.174 1.00 0.58 H new ATOM 0 HB2 ALA A 66 0.896 -6.353 -5.502 1.00 0.58 H new ATOM 0 HB3 ALA A 66 2.088 -7.630 -5.842 1.00 0.58 H new ATOM 970 N LYS A 67 1.531 -9.929 -6.909 1.00 0.71 N ATOM 971 CA LYS A 67 1.892 -11.057 -7.761 1.00 0.82 C ATOM 972 C LYS A 67 3.188 -11.712 -7.295 1.00 0.83 C ATOM 973 O LYS A 67 3.834 -12.438 -8.053 1.00 0.94 O ATOM 974 CB LYS A 67 2.027 -10.599 -9.214 1.00 0.90 C ATOM 975 CG LYS A 67 3.061 -9.500 -9.415 1.00 1.48 C ATOM 976 CD LYS A 67 3.144 -9.068 -10.871 1.00 1.86 C ATOM 977 CE LYS A 67 3.699 -10.174 -11.755 1.00 2.84 C ATOM 978 NZ LYS A 67 5.064 -10.591 -11.332 1.00 3.29 N ATOM 0 H LYS A 67 2.300 -9.555 -6.353 1.00 0.71 H new ATOM 0 HA LYS A 67 1.096 -11.798 -7.691 1.00 0.82 H new ATOM 0 HB2 LYS A 67 2.295 -11.456 -9.832 1.00 0.90 H new ATOM 0 HB3 LYS A 67 1.058 -10.243 -9.565 1.00 0.90 H new ATOM 0 HG2 LYS A 67 2.805 -8.641 -8.794 1.00 1.48 H new ATOM 0 HG3 LYS A 67 4.037 -9.853 -9.084 1.00 1.48 H new ATOM 0 HD2 LYS A 67 2.152 -8.784 -11.223 1.00 1.86 H new ATOM 0 HD3 LYS A 67 3.777 -8.184 -10.953 1.00 1.86 H new ATOM 0 HE2 LYS A 67 3.030 -11.034 -11.723 1.00 2.84 H new ATOM 0 HE3 LYS A 67 3.728 -9.832 -12.789 1.00 2.84 H new ATOM 0 HZ1 LYS A 67 5.520 -11.121 -12.102 1.00 3.29 H new ATOM 0 HZ2 LYS A 67 5.631 -9.748 -11.109 1.00 3.29 H new ATOM 0 HZ3 LYS A 67 4.996 -11.196 -10.489 1.00 3.29 H new ATOM 1184 N GLN A 80 9.386 -14.552 3.414 1.00 1.07 N ATOM 1185 CA GLN A 80 10.184 -13.437 3.913 1.00 0.95 C ATOM 1186 C GLN A 80 10.383 -12.386 2.829 1.00 0.84 C ATOM 1187 O GLN A 80 10.421 -11.189 3.106 1.00 0.76 O ATOM 1188 CB GLN A 80 11.545 -13.936 4.406 1.00 1.04 C ATOM 1189 CG GLN A 80 12.460 -14.441 3.299 1.00 1.88 C ATOM 1190 CD GLN A 80 11.997 -15.757 2.705 1.00 2.50 C ATOM 1191 OE1 GLN A 80 11.388 -16.580 3.390 1.00 2.79 O ATOM 1192 NE2 GLN A 80 12.284 -15.963 1.425 1.00 3.30 N ATOM 0 HA GLN A 80 9.647 -12.982 4.745 1.00 0.95 H new ATOM 0 HB2 GLN A 80 12.047 -13.126 4.936 1.00 1.04 H new ATOM 0 HB3 GLN A 80 11.387 -14.739 5.126 1.00 1.04 H new ATOM 0 HG2 GLN A 80 12.515 -13.691 2.510 1.00 1.88 H new ATOM 0 HG3 GLN A 80 13.468 -14.562 3.695 1.00 1.88 H new ATOM 0 HE21 GLN A 80 12.791 -15.254 0.895 1.00 3.30 H new ATOM 0 HE22 GLN A 80 11.998 -16.831 0.971 1.00 3.30 H new ATOM 1201 N GLU A 81 10.518 -12.862 1.599 1.00 0.91 N ATOM 1202 CA GLU A 81 10.723 -11.999 0.436 1.00 0.90 C ATOM 1203 C GLU A 81 9.832 -10.758 0.469 1.00 0.76 C ATOM 1204 O GLU A 81 10.258 -9.674 0.069 1.00 0.81 O ATOM 1205 CB GLU A 81 10.458 -12.783 -0.849 1.00 1.05 C ATOM 1206 CG GLU A 81 11.503 -13.848 -1.141 1.00 1.35 C ATOM 1207 CD GLU A 81 12.893 -13.268 -1.321 1.00 2.04 C ATOM 1208 OE1 GLU A 81 13.246 -12.921 -2.467 1.00 2.16 O ATOM 1209 OE2 GLU A 81 13.627 -13.165 -0.316 1.00 2.78 O ATOM 0 H GLU A 81 10.489 -13.857 1.376 1.00 0.91 H new ATOM 0 HA GLU A 81 11.759 -11.663 0.464 1.00 0.90 H new ATOM 0 HB2 GLU A 81 9.479 -13.257 -0.780 1.00 1.05 H new ATOM 0 HB3 GLU A 81 10.417 -12.087 -1.687 1.00 1.05 H new ATOM 0 HG2 GLU A 81 11.518 -14.571 -0.325 1.00 1.35 H new ATOM 0 HG3 GLU A 81 11.221 -14.391 -2.043 1.00 1.35 H new ATOM 1216 N LEU A 82 8.602 -10.915 0.944 1.00 0.62 N ATOM 1217 CA LEU A 82 7.667 -9.807 1.010 1.00 0.53 C ATOM 1218 C LEU A 82 8.115 -8.776 2.040 1.00 0.43 C ATOM 1219 O LEU A 82 8.356 -7.619 1.705 1.00 0.46 O ATOM 1220 CB LEU A 82 6.258 -10.310 1.346 1.00 0.52 C ATOM 1221 CG LEU A 82 6.091 -11.826 1.507 1.00 0.68 C ATOM 1222 CD1 LEU A 82 4.740 -12.144 2.127 1.00 1.20 C ATOM 1223 CD2 LEU A 82 6.236 -12.530 0.166 1.00 1.25 C ATOM 0 H LEU A 82 8.232 -11.801 1.288 1.00 0.62 H new ATOM 0 HA LEU A 82 7.645 -9.328 0.031 1.00 0.53 H new ATOM 0 HB2 LEU A 82 5.937 -9.832 2.271 1.00 0.52 H new ATOM 0 HB3 LEU A 82 5.580 -9.974 0.562 1.00 0.52 H new ATOM 0 HG LEU A 82 6.876 -12.189 2.170 1.00 0.68 H new ATOM 0 HD11 LEU A 82 4.635 -13.223 2.236 1.00 1.20 H new ATOM 0 HD12 LEU A 82 4.669 -11.672 3.107 1.00 1.20 H new ATOM 0 HD13 LEU A 82 3.946 -11.765 1.484 1.00 1.20 H new ATOM 0 HD21 LEU A 82 6.114 -13.604 0.304 1.00 1.25 H new ATOM 0 HD22 LEU A 82 5.474 -12.164 -0.522 1.00 1.25 H new ATOM 0 HD23 LEU A 82 7.224 -12.327 -0.246 1.00 1.25 H new ATOM 1235 N LEU A 83 8.235 -9.205 3.294 1.00 0.43 N ATOM 1236 CA LEU A 83 8.654 -8.312 4.372 1.00 0.38 C ATOM 1237 C LEU A 83 10.032 -7.724 4.090 1.00 0.37 C ATOM 1238 O LEU A 83 10.376 -6.652 4.591 1.00 0.33 O ATOM 1239 CB LEU A 83 8.673 -9.062 5.707 1.00 0.43 C ATOM 1240 CG LEU A 83 7.299 -9.333 6.324 1.00 0.48 C ATOM 1241 CD1 LEU A 83 7.418 -10.318 7.475 1.00 0.57 C ATOM 1242 CD2 LEU A 83 6.664 -8.033 6.802 1.00 0.54 C ATOM 0 H LEU A 83 8.049 -10.164 3.589 1.00 0.43 H new ATOM 0 HA LEU A 83 7.935 -7.495 4.430 1.00 0.38 H new ATOM 0 HB2 LEU A 83 9.183 -10.015 5.563 1.00 0.43 H new ATOM 0 HB3 LEU A 83 9.266 -8.488 6.419 1.00 0.43 H new ATOM 0 HG LEU A 83 6.658 -9.771 5.559 1.00 0.48 H new ATOM 0 HD11 LEU A 83 6.432 -10.499 7.902 1.00 0.57 H new ATOM 0 HD12 LEU A 83 7.833 -11.257 7.109 1.00 0.57 H new ATOM 0 HD13 LEU A 83 8.075 -9.905 8.241 1.00 0.57 H new ATOM 0 HD21 LEU A 83 5.688 -8.244 7.238 1.00 0.54 H new ATOM 0 HD22 LEU A 83 7.304 -7.570 7.553 1.00 0.54 H new ATOM 0 HD23 LEU A 83 6.545 -7.354 5.958 1.00 0.54 H new ATOM 1254 N ASN A 84 10.814 -8.431 3.282 1.00 0.47 N ATOM 1255 CA ASN A 84 12.157 -7.986 2.933 1.00 0.53 C ATOM 1256 C ASN A 84 12.105 -6.783 1.998 1.00 0.47 C ATOM 1257 O ASN A 84 12.756 -5.769 2.242 1.00 0.45 O ATOM 1258 CB ASN A 84 12.939 -9.125 2.274 1.00 0.69 C ATOM 1259 CG ASN A 84 14.354 -8.721 1.912 1.00 0.75 C ATOM 1260 OD1 ASN A 84 15.277 -8.866 2.713 1.00 1.44 O ATOM 1261 ND2 ASN A 84 14.532 -8.211 0.699 1.00 1.15 N ATOM 0 H ASN A 84 10.540 -9.316 2.856 1.00 0.47 H new ATOM 0 HA ASN A 84 12.665 -7.689 3.851 1.00 0.53 H new ATOM 0 HB2 ASN A 84 12.970 -9.979 2.950 1.00 0.69 H new ATOM 0 HB3 ASN A 84 12.415 -9.449 1.375 1.00 0.69 H new ATOM 0 HD21 ASN A 84 15.463 -7.921 0.399 1.00 1.15 H new ATOM 0 HD22 ASN A 84 13.738 -8.109 0.067 1.00 1.15 H new ATOM 1268 N ARG A 85 11.321 -6.900 0.931 1.00 0.51 N ATOM 1269 CA ARG A 85 11.192 -5.819 -0.041 1.00 0.54 C ATOM 1270 C ARG A 85 10.401 -4.655 0.545 1.00 0.44 C ATOM 1271 O ARG A 85 10.480 -3.529 0.054 1.00 0.48 O ATOM 1272 CB ARG A 85 10.520 -6.322 -1.322 1.00 0.67 C ATOM 1273 CG ARG A 85 9.094 -6.808 -1.120 1.00 0.68 C ATOM 1274 CD ARG A 85 8.417 -7.104 -2.447 1.00 0.87 C ATOM 1275 NE ARG A 85 8.465 -5.958 -3.350 1.00 1.36 N ATOM 1276 CZ ARG A 85 7.457 -5.592 -4.137 1.00 1.62 C ATOM 1277 NH1 ARG A 85 6.319 -6.275 -4.126 1.00 1.60 N ATOM 1278 NH2 ARG A 85 7.584 -4.541 -4.933 1.00 2.17 N ATOM 0 H ARG A 85 10.767 -7.729 0.717 1.00 0.51 H new ATOM 0 HA ARG A 85 12.194 -5.467 -0.288 1.00 0.54 H new ATOM 0 HB2 ARG A 85 10.519 -5.519 -2.059 1.00 0.67 H new ATOM 0 HB3 ARG A 85 11.115 -7.135 -1.737 1.00 0.67 H new ATOM 0 HG2 ARG A 85 9.098 -7.707 -0.503 1.00 0.68 H new ATOM 0 HG3 ARG A 85 8.524 -6.053 -0.579 1.00 0.68 H new ATOM 0 HD2 ARG A 85 8.901 -7.959 -2.919 1.00 0.87 H new ATOM 0 HD3 ARG A 85 7.378 -7.384 -2.270 1.00 0.87 H new ATOM 0 HE ARG A 85 9.322 -5.405 -3.379 1.00 1.36 H new ATOM 0 HH11 ARG A 85 6.215 -7.083 -3.513 1.00 1.60 H new ATOM 0 HH12 ARG A 85 5.548 -5.991 -4.731 1.00 1.60 H new ATOM 0 HH21 ARG A 85 8.456 -4.011 -4.943 1.00 2.17 H new ATOM 0 HH22 ARG A 85 6.810 -4.261 -5.536 1.00 2.17 H new ATOM 1292 N VAL A 86 9.637 -4.936 1.596 1.00 0.34 N ATOM 1293 CA VAL A 86 8.834 -3.913 2.254 1.00 0.31 C ATOM 1294 C VAL A 86 9.703 -3.002 3.115 1.00 0.25 C ATOM 1295 O VAL A 86 9.781 -1.798 2.872 1.00 0.31 O ATOM 1296 CB VAL A 86 7.728 -4.545 3.124 1.00 0.32 C ATOM 1297 CG1 VAL A 86 7.081 -3.501 4.021 1.00 0.70 C ATOM 1298 CG2 VAL A 86 6.685 -5.217 2.246 1.00 0.77 C ATOM 0 H VAL A 86 9.558 -5.865 2.010 1.00 0.34 H new ATOM 0 HA VAL A 86 8.366 -3.317 1.470 1.00 0.31 H new ATOM 0 HB VAL A 86 8.184 -5.302 3.762 1.00 0.32 H new ATOM 0 HG11 VAL A 86 6.304 -3.971 4.625 1.00 0.70 H new ATOM 0 HG12 VAL A 86 7.836 -3.066 4.676 1.00 0.70 H new ATOM 0 HG13 VAL A 86 6.638 -2.717 3.406 1.00 0.70 H new ATOM 0 HG21 VAL A 86 5.911 -5.659 2.874 1.00 0.77 H new ATOM 0 HG22 VAL A 86 6.236 -4.477 1.583 1.00 0.77 H new ATOM 0 HG23 VAL A 86 7.159 -5.998 1.651 1.00 0.77 H new ATOM 1308 N LEU A 87 10.354 -3.582 4.120 1.00 0.18 N ATOM 1309 CA LEU A 87 11.219 -2.814 5.008 1.00 0.21 C ATOM 1310 C LEU A 87 12.362 -2.175 4.226 1.00 0.21 C ATOM 1311 O LEU A 87 12.916 -1.156 4.640 1.00 0.27 O ATOM 1312 CB LEU A 87 11.774 -3.705 6.122 1.00 0.27 C ATOM 1313 CG LEU A 87 11.144 -3.491 7.501 1.00 0.53 C ATOM 1314 CD1 LEU A 87 9.647 -3.769 7.464 1.00 1.18 C ATOM 1315 CD2 LEU A 87 11.826 -4.371 8.537 1.00 1.21 C ATOM 0 H LEU A 87 10.299 -4.577 4.338 1.00 0.18 H new ATOM 0 HA LEU A 87 10.623 -2.022 5.460 1.00 0.21 H new ATOM 0 HB2 LEU A 87 11.636 -4.747 5.835 1.00 0.27 H new ATOM 0 HB3 LEU A 87 12.848 -3.535 6.200 1.00 0.27 H new ATOM 0 HG LEU A 87 11.286 -2.448 7.783 1.00 0.53 H new ATOM 0 HD11 LEU A 87 9.223 -3.610 8.455 1.00 1.18 H new ATOM 0 HD12 LEU A 87 9.169 -3.095 6.753 1.00 1.18 H new ATOM 0 HD13 LEU A 87 9.476 -4.801 7.157 1.00 1.18 H new ATOM 0 HD21 LEU A 87 11.367 -4.208 9.512 1.00 1.21 H new ATOM 0 HD22 LEU A 87 11.715 -5.418 8.255 1.00 1.21 H new ATOM 0 HD23 LEU A 87 12.885 -4.119 8.588 1.00 1.21 H new ATOM 1327 N ASN A 88 12.709 -2.781 3.095 1.00 0.21 N ATOM 1328 CA ASN A 88 13.778 -2.264 2.249 1.00 0.26 C ATOM 1329 C ASN A 88 13.323 -0.993 1.543 1.00 0.23 C ATOM 1330 O ASN A 88 14.023 0.019 1.546 1.00 0.26 O ATOM 1331 CB ASN A 88 14.192 -3.311 1.214 1.00 0.32 C ATOM 1332 CG ASN A 88 15.490 -2.956 0.511 1.00 0.42 C ATOM 1333 OD1 ASN A 88 15.817 -1.782 0.339 1.00 1.17 O ATOM 1334 ND2 ASN A 88 16.236 -3.974 0.100 1.00 1.07 N ATOM 0 H ASN A 88 12.266 -3.630 2.744 1.00 0.21 H new ATOM 0 HA ASN A 88 14.636 -2.033 2.880 1.00 0.26 H new ATOM 0 HB2 ASN A 88 14.302 -4.278 1.705 1.00 0.32 H new ATOM 0 HB3 ASN A 88 13.399 -3.418 0.473 1.00 0.32 H new ATOM 0 HD21 ASN A 88 17.119 -3.798 -0.379 1.00 1.07 H new ATOM 0 HD22 ASN A 88 15.926 -4.932 0.264 1.00 1.07 H new ATOM 1341 N ALA A 89 12.142 -1.062 0.938 1.00 0.22 N ATOM 1342 CA ALA A 89 11.575 0.079 0.229 1.00 0.24 C ATOM 1343 C ALA A 89 11.396 1.267 1.167 1.00 0.18 C ATOM 1344 O ALA A 89 11.711 2.405 0.812 1.00 0.19 O ATOM 1345 CB ALA A 89 10.246 -0.302 -0.406 1.00 0.31 C ATOM 0 H ALA A 89 11.558 -1.898 0.925 1.00 0.22 H new ATOM 0 HA ALA A 89 12.269 0.371 -0.559 1.00 0.24 H new ATOM 0 HB1 ALA A 89 9.834 0.559 -0.932 1.00 0.31 H new ATOM 0 HB2 ALA A 89 10.401 -1.118 -1.112 1.00 0.31 H new ATOM 0 HB3 ALA A 89 9.550 -0.620 0.370 1.00 0.31 H new ATOM 1351 N HIS A 90 10.887 0.999 2.366 1.00 0.20 N ATOM 1352 CA HIS A 90 10.673 2.048 3.353 1.00 0.21 C ATOM 1353 C HIS A 90 12.001 2.698 3.733 1.00 0.21 C ATOM 1354 O HIS A 90 12.169 3.918 3.622 1.00 0.23 O ATOM 1355 CB HIS A 90 9.993 1.475 4.600 1.00 0.27 C ATOM 1356 CG HIS A 90 9.977 2.419 5.765 1.00 0.38 C ATOM 1357 ND1 HIS A 90 9.189 3.550 5.807 1.00 0.54 N ATOM 1358 CD2 HIS A 90 10.664 2.397 6.932 1.00 0.47 C ATOM 1359 CE1 HIS A 90 9.393 4.183 6.950 1.00 0.64 C ATOM 1360 NE2 HIS A 90 10.281 3.502 7.650 1.00 0.59 N ATOM 0 H HIS A 90 10.616 0.066 2.676 1.00 0.20 H new ATOM 0 HA HIS A 90 10.023 2.806 2.916 1.00 0.21 H new ATOM 0 HB2 HIS A 90 8.968 1.202 4.351 1.00 0.27 H new ATOM 0 HB3 HIS A 90 10.505 0.558 4.893 1.00 0.27 H new ATOM 0 HD2 HIS A 90 11.380 1.649 7.240 1.00 0.47 H new ATOM 0 HE1 HIS A 90 8.915 5.101 7.258 1.00 0.64 H new ATOM 0 HE2 HIS A 90 10.627 3.756 8.575 1.00 0.59 H new ATOM 1369 N GLY A 91 12.942 1.869 4.178 1.00 0.24 N ATOM 1370 CA GLY A 91 14.249 2.367 4.554 1.00 0.29 C ATOM 1371 C GLY A 91 14.920 3.096 3.411 1.00 0.27 C ATOM 1372 O GLY A 91 15.731 3.992 3.627 1.00 0.31 O ATOM 0 H GLY A 91 12.820 0.862 4.284 1.00 0.24 H new ATOM 0 HA2 GLY A 91 14.151 3.039 5.407 1.00 0.29 H new ATOM 0 HA3 GLY A 91 14.877 1.536 4.874 1.00 0.29 H new ATOM 1376 N TYR A 92 14.573 2.707 2.189 1.00 0.24 N ATOM 1377 CA TYR A 92 15.130 3.328 0.994 1.00 0.24 C ATOM 1378 C TYR A 92 14.688 4.780 0.888 1.00 0.22 C ATOM 1379 O TYR A 92 15.515 5.659 0.687 1.00 0.28 O ATOM 1380 CB TYR A 92 14.713 2.536 -0.249 1.00 0.24 C ATOM 1381 CG TYR A 92 14.892 3.286 -1.548 1.00 0.24 C ATOM 1382 CD1 TYR A 92 16.128 3.348 -2.179 1.00 0.31 C ATOM 1383 CD2 TYR A 92 13.818 3.929 -2.144 1.00 0.20 C ATOM 1384 CE1 TYR A 92 16.286 4.033 -3.370 1.00 0.33 C ATOM 1385 CE2 TYR A 92 13.965 4.614 -3.332 1.00 0.24 C ATOM 1386 CZ TYR A 92 15.200 4.664 -3.943 1.00 0.30 C ATOM 1387 OH TYR A 92 15.352 5.346 -5.128 1.00 0.34 O ATOM 0 H TYR A 92 13.905 1.960 2.000 1.00 0.24 H new ATOM 0 HA TYR A 92 16.218 3.315 1.064 1.00 0.24 H new ATOM 0 HB2 TYR A 92 15.294 1.615 -0.291 1.00 0.24 H new ATOM 0 HB3 TYR A 92 13.666 2.249 -0.149 1.00 0.24 H new ATOM 0 HD1 TYR A 92 16.978 2.854 -1.733 1.00 0.31 H new ATOM 0 HD2 TYR A 92 12.849 3.893 -1.669 1.00 0.20 H new ATOM 0 HE1 TYR A 92 17.253 4.074 -3.849 1.00 0.33 H new ATOM 0 HE2 TYR A 92 13.117 5.109 -3.782 1.00 0.24 H new ATOM 0 HH TYR A 92 14.492 5.731 -5.396 1.00 0.34 H new ATOM 1397 N TRP A 93 13.386 5.031 1.022 1.00 0.19 N ATOM 1398 CA TRP A 93 12.871 6.398 0.951 1.00 0.21 C ATOM 1399 C TRP A 93 13.555 7.270 1.996 1.00 0.27 C ATOM 1400 O TRP A 93 14.151 8.302 1.677 1.00 0.32 O ATOM 1401 CB TRP A 93 11.358 6.439 1.186 1.00 0.21 C ATOM 1402 CG TRP A 93 10.573 5.478 0.351 1.00 0.18 C ATOM 1403 CD1 TRP A 93 10.793 5.141 -0.953 1.00 0.19 C ATOM 1404 CD2 TRP A 93 9.420 4.742 0.769 1.00 0.20 C ATOM 1405 NE1 TRP A 93 9.853 4.228 -1.368 1.00 0.20 N ATOM 1406 CE2 TRP A 93 8.998 3.968 -0.327 1.00 0.22 C ATOM 1407 CE3 TRP A 93 8.707 4.659 1.967 1.00 0.24 C ATOM 1408 CZ2 TRP A 93 7.894 3.123 -0.258 1.00 0.28 C ATOM 1409 CZ3 TRP A 93 7.611 3.821 2.033 1.00 0.30 C ATOM 1410 CH2 TRP A 93 7.215 3.062 0.928 1.00 0.32 C ATOM 0 H TRP A 93 12.676 4.315 1.178 1.00 0.19 H new ATOM 0 HA TRP A 93 13.081 6.776 -0.050 1.00 0.21 H new ATOM 0 HB2 TRP A 93 11.161 6.231 2.238 1.00 0.21 H new ATOM 0 HB3 TRP A 93 11.000 7.449 0.988 1.00 0.21 H new ATOM 0 HD1 TRP A 93 11.589 5.534 -1.568 1.00 0.19 H new ATOM 0 HE1 TRP A 93 9.800 3.812 -2.298 1.00 0.20 H new ATOM 0 HE3 TRP A 93 9.007 5.240 2.827 1.00 0.24 H new ATOM 0 HZ2 TRP A 93 7.585 2.536 -1.110 1.00 0.28 H new ATOM 0 HZ3 TRP A 93 7.051 3.751 2.954 1.00 0.30 H new ATOM 0 HH2 TRP A 93 6.355 2.414 1.012 1.00 0.32 H new ATOM 1421 N THR A 94 13.457 6.844 3.254 1.00 0.29 N ATOM 1422 CA THR A 94 14.063 7.577 4.358 1.00 0.36 C ATOM 1423 C THR A 94 15.555 7.789 4.123 1.00 0.41 C ATOM 1424 O THR A 94 16.090 8.865 4.397 1.00 0.53 O ATOM 1425 CB THR A 94 13.865 6.846 5.700 1.00 0.37 C ATOM 1426 OG1 THR A 94 14.465 5.547 5.643 1.00 0.34 O ATOM 1427 CG2 THR A 94 12.386 6.711 6.027 1.00 0.39 C ATOM 0 H THR A 94 12.964 5.995 3.531 1.00 0.29 H new ATOM 0 HA THR A 94 13.563 8.544 4.405 1.00 0.36 H new ATOM 0 HB THR A 94 14.344 7.433 6.484 1.00 0.37 H new ATOM 0 HG1 THR A 94 14.336 5.089 6.500 1.00 0.34 H new ATOM 0 HG21 THR A 94 12.270 6.192 6.978 1.00 0.39 H new ATOM 0 HG22 THR A 94 11.937 7.702 6.097 1.00 0.39 H new ATOM 0 HG23 THR A 94 11.890 6.142 5.240 1.00 0.39 H new ATOM 1435 N GLN A 95 16.220 6.758 3.613 1.00 0.40 N ATOM 1436 CA GLN A 95 17.649 6.834 3.332 1.00 0.48 C ATOM 1437 C GLN A 95 17.891 7.492 1.983 1.00 0.53 C ATOM 1438 O GLN A 95 19.028 7.808 1.630 1.00 0.59 O ATOM 1439 CB GLN A 95 18.278 5.440 3.356 1.00 0.49 C ATOM 1440 CG GLN A 95 18.385 4.844 4.750 1.00 0.52 C ATOM 1441 CD GLN A 95 19.257 5.673 5.674 1.00 1.15 C ATOM 1442 OE1 GLN A 95 20.194 6.339 5.231 1.00 1.95 O ATOM 1443 NE2 GLN A 95 18.952 5.637 6.965 1.00 1.92 N ATOM 0 H GLN A 95 15.793 5.860 3.386 1.00 0.40 H new ATOM 0 HA GLN A 95 18.117 7.440 4.108 1.00 0.48 H new ATOM 0 HB2 GLN A 95 17.686 4.773 2.729 1.00 0.49 H new ATOM 0 HB3 GLN A 95 19.273 5.492 2.915 1.00 0.49 H new ATOM 0 HG2 GLN A 95 17.388 4.755 5.181 1.00 0.52 H new ATOM 0 HG3 GLN A 95 18.793 3.836 4.680 1.00 0.52 H new ATOM 0 HE21 GLN A 95 18.167 5.071 7.288 1.00 1.92 H new ATOM 0 HE22 GLN A 95 19.503 6.175 7.634 1.00 1.92 H new