USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 421 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 CYS SG : rot 164:sc= 0.0229 USER MOD Set 1.2: A 33 CYS SG : rot -46:sc= -0.45 USER MOD Set 1.3: A 57 CYS SG : rot -58:sc= 0.861 USER MOD Set 1.4: A 60 CYS SG : rot 61:sc= 1.79 USER MOD Set 2.1: A 15 CYS SG : rot -80:sc= 1.37 USER MOD Set 2.2: A 17 CYS SG : rot -68:sc= -1.43! USER MOD Set 2.3: A 38 HIS : no HE2:sc= -1.45 K(o=-1.9,f=-3.4) USER MOD Set 2.4: A 41 CYS SG : rot 172:sc= -0.354 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -4.28! K(o=-4.3!,f=-1.8) USER MOD Single : A 21 TYR OH : rot 165:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.603 K(o=-0.6,f=-5.7!) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.019 X(o=-0.019,f=0) USER MOD Single : A 27 MET CE :methyl -177:sc= -0.851 (180deg=-0.936) USER MOD Single : A 34 GLN : amide:sc= -0.0573 K(o=-0.057,f=-1.7!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.425 K(o=-0.42,f=-1.3) USER MOD Single : A 55 TYR OH : rot 172:sc= -3.77! USER MOD Single : A 56 HIS : no HE2:sc= -3.16 K(o=-3.2,f=-4.9) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -10.853 14.015 5.408 1.00 0.00 N ATOM 129 CA PRO A 12 -10.857 12.782 6.202 1.00 0.00 C ATOM 130 C PRO A 12 -9.663 11.887 5.888 1.00 0.00 C ATOM 131 O PRO A 12 -9.051 12.001 4.826 1.00 0.00 O ATOM 132 CB PRO A 12 -12.162 12.099 5.789 1.00 0.00 C ATOM 133 CG PRO A 12 -12.448 12.622 4.424 1.00 0.00 C ATOM 134 CD PRO A 12 -11.930 14.034 4.405 1.00 0.00 C ATOM 0 HA PRO A 12 -10.786 12.984 7.271 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.056 11.014 5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.970 12.337 6.481 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.957 12.016 3.663 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.517 12.595 4.212 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.557 14.312 3.419 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.709 14.751 4.665 1.00 0.00 H new ATOM 142 N VAL A 13 -9.337 10.995 6.818 1.00 0.00 N ATOM 143 CA VAL A 13 -8.218 10.078 6.639 1.00 0.00 C ATOM 144 C VAL A 13 -8.669 8.783 5.973 1.00 0.00 C ATOM 145 O VAL A 13 -9.834 8.397 6.068 1.00 0.00 O ATOM 146 CB VAL A 13 -7.546 9.743 7.984 1.00 0.00 C ATOM 147 CG1 VAL A 13 -6.930 10.991 8.599 1.00 0.00 C ATOM 148 CG2 VAL A 13 -8.549 9.109 8.936 1.00 0.00 C ATOM 0 H VAL A 13 -9.832 10.888 7.703 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.496 10.582 5.996 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.747 9.024 7.803 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.460 10.735 9.548 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.180 11.398 7.921 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.708 11.735 8.769 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.058 8.879 9.881 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.371 9.803 9.114 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.938 8.191 8.496 1.00 0.00 H new ATOM 158 N TYR A 14 -7.739 8.117 5.298 1.00 0.00 N ATOM 159 CA TYR A 14 -8.041 6.865 4.613 1.00 0.00 C ATOM 160 C TYR A 14 -7.041 5.779 4.997 1.00 0.00 C ATOM 161 O TYR A 14 -7.418 4.640 5.274 1.00 0.00 O ATOM 162 CB TYR A 14 -8.029 7.073 3.097 1.00 0.00 C ATOM 163 CG TYR A 14 -8.615 8.397 2.663 1.00 0.00 C ATOM 164 CD1 TYR A 14 -7.882 9.573 2.768 1.00 0.00 C ATOM 165 CD2 TYR A 14 -9.903 8.473 2.147 1.00 0.00 C ATOM 166 CE1 TYR A 14 -8.415 10.784 2.373 1.00 0.00 C ATOM 167 CE2 TYR A 14 -10.443 9.680 1.748 1.00 0.00 C ATOM 168 CZ TYR A 14 -9.695 10.833 1.863 1.00 0.00 C ATOM 169 OH TYR A 14 -10.229 12.038 1.467 1.00 0.00 O ATOM 0 H TYR A 14 -6.770 8.423 5.210 1.00 0.00 H new ATOM 0 HA TYR A 14 -9.036 6.542 4.921 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.002 7.004 2.737 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.587 6.265 2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.878 9.539 3.165 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.492 7.572 2.056 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.832 11.689 2.463 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -11.445 9.721 1.348 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.139 11.898 1.131 1.00 0.00 H new ATOM 179 N CYS A 15 -5.762 6.140 5.011 1.00 0.00 N ATOM 180 CA CYS A 15 -4.705 5.199 5.361 1.00 0.00 C ATOM 181 C CYS A 15 -4.885 4.684 6.786 1.00 0.00 C ATOM 182 O CYS A 15 -5.771 5.134 7.514 1.00 0.00 O ATOM 183 CB CYS A 15 -3.334 5.862 5.216 1.00 0.00 C ATOM 184 SG CYS A 15 -1.974 4.695 4.892 1.00 0.00 S ATOM 0 H CYS A 15 -5.433 7.078 4.784 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.766 4.352 4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.377 6.587 4.404 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.113 6.417 6.128 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.604 4.139 6.007 1.00 0.00 H new ATOM 189 N LEU A 16 -4.039 3.737 7.178 1.00 0.00 N ATOM 190 CA LEU A 16 -4.104 3.160 8.516 1.00 0.00 C ATOM 191 C LEU A 16 -3.345 4.024 9.519 1.00 0.00 C ATOM 192 O LEU A 16 -3.500 3.870 10.731 1.00 0.00 O ATOM 193 CB LEU A 16 -3.529 1.743 8.510 1.00 0.00 C ATOM 194 CG LEU A 16 -3.783 0.922 7.245 1.00 0.00 C ATOM 195 CD1 LEU A 16 -2.684 -0.112 7.050 1.00 0.00 C ATOM 196 CD2 LEU A 16 -5.146 0.248 7.311 1.00 0.00 C ATOM 0 H LEU A 16 -3.301 3.353 6.588 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.151 3.120 8.817 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.452 1.808 8.667 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.943 1.201 9.360 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.775 1.597 6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.882 -0.687 6.145 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.722 0.392 6.957 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.660 -0.784 7.908 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.310 -0.332 6.403 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.183 -0.414 8.176 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.923 1.007 7.402 1.00 0.00 H new ATOM 208 N CYS A 17 -2.524 4.935 9.006 1.00 0.00 N ATOM 209 CA CYS A 17 -1.742 5.825 9.855 1.00 0.00 C ATOM 210 C CYS A 17 -2.562 7.044 10.266 1.00 0.00 C ATOM 211 O CYS A 17 -2.039 7.984 10.865 1.00 0.00 O ATOM 212 CB CYS A 17 -0.473 6.272 9.127 1.00 0.00 C ATOM 213 SG CYS A 17 -0.758 6.862 7.428 1.00 0.00 S ATOM 0 H CYS A 17 -2.383 5.076 8.006 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.463 5.277 10.755 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.001 7.068 9.702 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.229 5.438 9.098 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.118 5.864 6.677 1.00 0.00 H new ATOM 218 N ARG A 18 -3.851 7.021 9.940 1.00 0.00 N ATOM 219 CA ARG A 18 -4.743 8.124 10.274 1.00 0.00 C ATOM 220 C ARG A 18 -4.307 9.408 9.574 1.00 0.00 C ATOM 221 O ARG A 18 -4.259 10.474 10.187 1.00 0.00 O ATOM 222 CB ARG A 18 -4.775 8.342 11.788 1.00 0.00 C ATOM 223 CG ARG A 18 -5.736 7.418 12.517 1.00 0.00 C ATOM 224 CD ARG A 18 -5.222 5.987 12.542 1.00 0.00 C ATOM 225 NE ARG A 18 -5.929 5.168 13.524 1.00 0.00 N ATOM 226 CZ ARG A 18 -6.034 3.847 13.440 1.00 0.00 C ATOM 227 NH1 ARG A 18 -5.480 3.198 12.425 1.00 0.00 N ATOM 228 NH2 ARG A 18 -6.693 3.172 14.373 1.00 0.00 N ATOM 0 H ARG A 18 -4.300 6.250 9.445 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.744 7.865 9.930 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.772 8.198 12.188 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.054 9.376 11.992 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.879 7.772 13.538 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.711 7.447 12.030 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.335 5.544 11.552 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.156 5.989 12.771 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.366 5.637 14.318 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.972 3.714 11.706 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.562 2.183 12.363 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.120 3.668 15.156 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.773 2.157 14.308 1.00 0.00 H new ATOM 242 N GLN A 19 -3.991 9.296 8.288 1.00 0.00 N ATOM 243 CA GLN A 19 -3.558 10.447 7.505 1.00 0.00 C ATOM 244 C GLN A 19 -4.515 10.710 6.348 1.00 0.00 C ATOM 245 O GLN A 19 -5.066 9.789 5.745 1.00 0.00 O ATOM 246 CB GLN A 19 -2.142 10.224 6.971 1.00 0.00 C ATOM 247 CG GLN A 19 -1.096 10.071 8.063 1.00 0.00 C ATOM 248 CD GLN A 19 -1.179 11.166 9.108 1.00 0.00 C ATOM 249 OE1 GLN A 19 -0.633 12.254 8.928 1.00 0.00 O ATOM 250 NE2 GLN A 19 -1.865 10.882 10.210 1.00 0.00 N ATOM 0 H GLN A 19 -4.027 8.420 7.766 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.559 11.320 8.158 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.135 9.331 6.346 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.868 11.063 6.332 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.220 9.102 8.547 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.103 10.078 7.613 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.302 9.966 10.317 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.955 11.580 10.949 1.00 0.00 H new ATOM 259 N PRO A 20 -4.720 11.997 6.029 1.00 0.00 N ATOM 260 CA PRO A 20 -5.612 12.411 4.942 1.00 0.00 C ATOM 261 C PRO A 20 -5.053 12.058 3.568 1.00 0.00 C ATOM 262 O PRO A 20 -5.692 11.348 2.791 1.00 0.00 O ATOM 263 CB PRO A 20 -5.696 13.930 5.111 1.00 0.00 C ATOM 264 CG PRO A 20 -4.433 14.304 5.807 1.00 0.00 C ATOM 265 CD PRO A 20 -4.097 13.147 6.706 1.00 0.00 C ATOM 0 HA PRO A 20 -6.578 11.909 4.994 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.780 14.432 4.147 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.570 14.216 5.696 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.632 14.487 5.091 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.561 15.221 6.382 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.020 13.018 6.809 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.498 13.288 7.710 1.00 0.00 H new ATOM 273 N TYR A 21 -3.858 12.558 3.274 1.00 0.00 N ATOM 274 CA TYR A 21 -3.214 12.296 1.993 1.00 0.00 C ATOM 275 C TYR A 21 -1.833 12.944 1.935 1.00 0.00 C ATOM 276 O TYR A 21 -1.620 14.027 2.477 1.00 0.00 O ATOM 277 CB TYR A 21 -4.082 12.817 0.846 1.00 0.00 C ATOM 278 CG TYR A 21 -3.341 12.944 -0.465 1.00 0.00 C ATOM 279 CD1 TYR A 21 -3.103 11.832 -1.262 1.00 0.00 C ATOM 280 CD2 TYR A 21 -2.879 14.178 -0.908 1.00 0.00 C ATOM 281 CE1 TYR A 21 -2.425 11.943 -2.461 1.00 0.00 C ATOM 282 CE2 TYR A 21 -2.202 14.299 -2.106 1.00 0.00 C ATOM 283 CZ TYR A 21 -1.977 13.179 -2.879 1.00 0.00 C ATOM 284 OH TYR A 21 -1.303 13.295 -4.073 1.00 0.00 O ATOM 0 H TYR A 21 -3.316 13.147 3.906 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.095 11.218 1.889 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.931 12.147 0.710 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.486 13.791 1.121 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.454 10.863 -0.939 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.052 15.057 -0.305 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.247 11.067 -3.067 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.851 15.266 -2.436 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.268 14.238 -4.338 1.00 0.00 H new ATOM 294 N ASN A 22 -0.899 12.271 1.271 1.00 0.00 N ATOM 295 CA ASN A 22 0.462 12.779 1.141 1.00 0.00 C ATOM 296 C ASN A 22 0.802 13.054 -0.321 1.00 0.00 C ATOM 297 O ASN A 22 0.918 12.131 -1.127 1.00 0.00 O ATOM 298 CB ASN A 22 1.460 11.780 1.729 1.00 0.00 C ATOM 299 CG ASN A 22 1.343 11.665 3.236 1.00 0.00 C ATOM 300 OD1 ASN A 22 0.323 12.031 3.821 1.00 0.00 O ATOM 301 ND2 ASN A 22 2.391 11.156 3.874 1.00 0.00 N ATOM 0 H ASN A 22 -1.059 11.373 0.815 1.00 0.00 H new ATOM 0 HA ASN A 22 0.528 13.716 1.694 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.297 10.801 1.279 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.473 12.086 1.468 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.371 11.056 4.889 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.216 10.866 3.349 1.00 0.00 H new ATOM 308 N VAL A 23 0.961 14.331 -0.656 1.00 0.00 N ATOM 309 CA VAL A 23 1.290 14.728 -2.020 1.00 0.00 C ATOM 310 C VAL A 23 2.787 14.607 -2.282 1.00 0.00 C ATOM 311 O VAL A 23 3.278 15.015 -3.333 1.00 0.00 O ATOM 312 CB VAL A 23 0.845 16.175 -2.305 1.00 0.00 C ATOM 313 CG1 VAL A 23 1.684 17.159 -1.503 1.00 0.00 C ATOM 314 CG2 VAL A 23 0.934 16.476 -3.793 1.00 0.00 C ATOM 0 H VAL A 23 0.867 15.108 -0.002 1.00 0.00 H new ATOM 0 HA VAL A 23 0.753 14.052 -2.685 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.195 16.285 -1.997 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.356 18.176 -1.717 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.565 16.956 -0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.733 17.051 -1.778 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.616 17.502 -3.976 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.963 16.350 -4.129 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.287 15.792 -4.342 1.00 0.00 H new ATOM 324 N ASN A 24 3.506 14.042 -1.318 1.00 0.00 N ATOM 325 CA ASN A 24 4.949 13.866 -1.444 1.00 0.00 C ATOM 326 C ASN A 24 5.299 12.402 -1.691 1.00 0.00 C ATOM 327 O ASN A 24 6.357 12.088 -2.237 1.00 0.00 O ATOM 328 CB ASN A 24 5.657 14.366 -0.184 1.00 0.00 C ATOM 329 CG ASN A 24 5.147 15.721 0.267 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.683 15.878 1.397 1.00 0.00 O ATOM 331 ND2 ASN A 24 5.231 16.708 -0.617 1.00 0.00 N ATOM 0 H ASN A 24 3.114 13.698 -0.441 1.00 0.00 H new ATOM 0 HA ASN A 24 5.288 14.451 -2.299 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.517 13.643 0.619 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.729 14.429 -0.373 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.904 17.642 -0.371 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.623 16.532 -1.542 1.00 0.00 H new ATOM 338 N HIS A 25 4.402 11.508 -1.285 1.00 0.00 N ATOM 339 CA HIS A 25 4.615 10.076 -1.463 1.00 0.00 C ATOM 340 C HIS A 25 3.553 9.479 -2.381 1.00 0.00 C ATOM 341 O HIS A 25 2.634 10.172 -2.818 1.00 0.00 O ATOM 342 CB HIS A 25 4.596 9.364 -0.110 1.00 0.00 C ATOM 343 CG HIS A 25 5.812 9.627 0.723 1.00 0.00 C ATOM 344 ND1 HIS A 25 5.757 9.869 2.079 1.00 0.00 N ATOM 345 CD2 HIS A 25 7.121 9.684 0.385 1.00 0.00 C ATOM 346 CE1 HIS A 25 6.980 10.064 2.539 1.00 0.00 C ATOM 347 NE2 HIS A 25 7.827 9.958 1.531 1.00 0.00 N ATOM 0 H HIS A 25 3.521 11.750 -0.831 1.00 0.00 H new ATOM 0 HA HIS A 25 5.591 9.934 -1.926 1.00 0.00 H new ATOM 0 HB2 HIS A 25 3.711 9.678 0.444 1.00 0.00 H new ATOM 0 HB3 HIS A 25 4.504 8.290 -0.275 1.00 0.00 H new ATOM 0 HD2 HIS A 25 7.534 9.541 -0.603 1.00 0.00 H new ATOM 0 HE1 HIS A 25 7.243 10.274 3.565 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.840 10.063 1.593 1.00 0.00 H new ATOM 356 N PHE A 26 3.687 8.189 -2.671 1.00 0.00 N ATOM 357 CA PHE A 26 2.739 7.498 -3.539 1.00 0.00 C ATOM 358 C PHE A 26 1.531 7.011 -2.746 1.00 0.00 C ATOM 359 O PHE A 26 1.637 6.704 -1.559 1.00 0.00 O ATOM 360 CB PHE A 26 3.419 6.316 -4.233 1.00 0.00 C ATOM 361 CG PHE A 26 2.512 5.135 -4.431 1.00 0.00 C ATOM 362 CD1 PHE A 26 2.056 4.405 -3.346 1.00 0.00 C ATOM 363 CD2 PHE A 26 2.116 4.756 -5.704 1.00 0.00 C ATOM 364 CE1 PHE A 26 1.221 3.318 -3.525 1.00 0.00 C ATOM 365 CE2 PHE A 26 1.281 3.670 -5.889 1.00 0.00 C ATOM 366 CZ PHE A 26 0.834 2.950 -4.799 1.00 0.00 C ATOM 0 H PHE A 26 4.442 7.601 -2.318 1.00 0.00 H new ATOM 0 HA PHE A 26 2.394 8.204 -4.294 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.795 6.642 -5.203 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.282 6.006 -3.644 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.356 4.688 -2.348 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.463 5.315 -6.560 1.00 0.00 H new ATOM 0 HE1 PHE A 26 0.872 2.757 -2.670 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.978 3.385 -6.886 1.00 0.00 H new ATOM 0 HZ PHE A 26 0.183 2.100 -4.942 1.00 0.00 H new ATOM 376 N MET A 27 0.382 6.943 -3.411 1.00 0.00 N ATOM 377 CA MET A 27 -0.847 6.492 -2.769 1.00 0.00 C ATOM 378 C MET A 27 -1.787 5.849 -3.784 1.00 0.00 C ATOM 379 O MET A 27 -1.743 6.168 -4.972 1.00 0.00 O ATOM 380 CB MET A 27 -1.547 7.665 -2.080 1.00 0.00 C ATOM 381 CG MET A 27 -1.101 7.880 -0.642 1.00 0.00 C ATOM 382 SD MET A 27 -2.238 8.925 0.289 1.00 0.00 S ATOM 383 CE MET A 27 -3.118 7.695 1.249 1.00 0.00 C ATOM 0 H MET A 27 0.277 7.194 -4.394 1.00 0.00 H new ATOM 0 HA MET A 27 -0.583 5.745 -2.021 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.359 8.575 -2.650 1.00 0.00 H new ATOM 0 HB3 MET A 27 -2.624 7.495 -2.096 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.012 6.914 -0.145 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.110 8.334 -0.637 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.895 8.181 1.838 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.574 6.967 0.578 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.421 7.187 1.916 1.00 0.00 H new ATOM 393 N ILE A 28 -2.635 4.944 -3.308 1.00 0.00 N ATOM 394 CA ILE A 28 -3.585 4.257 -4.174 1.00 0.00 C ATOM 395 C ILE A 28 -5.011 4.409 -3.656 1.00 0.00 C ATOM 396 O ILE A 28 -5.254 5.118 -2.680 1.00 0.00 O ATOM 397 CB ILE A 28 -3.252 2.759 -4.298 1.00 0.00 C ATOM 398 CG1 ILE A 28 -2.279 2.337 -3.196 1.00 0.00 C ATOM 399 CG2 ILE A 28 -2.669 2.457 -5.671 1.00 0.00 C ATOM 400 CD1 ILE A 28 -2.925 2.217 -1.833 1.00 0.00 C ATOM 0 H ILE A 28 -2.684 4.669 -2.327 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.508 4.720 -5.158 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.173 2.187 -4.182 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.833 1.379 -3.463 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.467 3.062 -3.142 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.439 1.394 -5.743 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.393 2.724 -6.441 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.757 3.036 -5.814 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.176 1.914 -1.101 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.347 3.180 -1.544 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.718 1.470 -1.871 1.00 0.00 H new ATOM 412 N GLU A 29 -5.949 3.738 -4.316 1.00 0.00 N ATOM 413 CA GLU A 29 -7.351 3.798 -3.921 1.00 0.00 C ATOM 414 C GLU A 29 -8.007 2.424 -4.030 1.00 0.00 C ATOM 415 O GLU A 29 -8.011 1.809 -5.096 1.00 0.00 O ATOM 416 CB GLU A 29 -8.107 4.806 -4.790 1.00 0.00 C ATOM 417 CG GLU A 29 -9.553 5.007 -4.371 1.00 0.00 C ATOM 418 CD GLU A 29 -10.398 5.624 -5.469 1.00 0.00 C ATOM 419 OE1 GLU A 29 -10.508 5.007 -6.549 1.00 0.00 O ATOM 420 OE2 GLU A 29 -10.948 6.723 -5.248 1.00 0.00 O ATOM 0 H GLU A 29 -5.764 3.147 -5.126 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.394 4.121 -2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.590 5.765 -4.752 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.081 4.470 -5.827 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.981 4.046 -4.084 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -9.586 5.647 -3.489 1.00 0.00 H new ATOM 427 N CYS A 30 -8.559 1.949 -2.918 1.00 0.00 N ATOM 428 CA CYS A 30 -9.216 0.648 -2.886 1.00 0.00 C ATOM 429 C CYS A 30 -10.506 0.671 -3.701 1.00 0.00 C ATOM 430 O CYS A 30 -11.379 1.510 -3.479 1.00 0.00 O ATOM 431 CB CYS A 30 -9.519 0.242 -1.442 1.00 0.00 C ATOM 432 SG CYS A 30 -10.394 -1.348 -1.285 1.00 0.00 S ATOM 0 H CYS A 30 -8.564 2.446 -2.027 1.00 0.00 H new ATOM 0 HA CYS A 30 -8.540 -0.084 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -8.582 0.185 -0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -10.119 1.023 -0.975 1.00 0.00 H new ATOM 0 HG CYS A 30 -10.316 -1.767 -0.057 1.00 0.00 H new ATOM 437 N GLY A 31 -10.620 -0.258 -4.645 1.00 0.00 N ATOM 438 CA GLY A 31 -11.806 -0.328 -5.478 1.00 0.00 C ATOM 439 C GLY A 31 -12.928 -1.111 -4.825 1.00 0.00 C ATOM 440 O GLY A 31 -13.802 -1.645 -5.509 1.00 0.00 O ATOM 0 H GLY A 31 -9.912 -0.964 -4.848 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.152 0.682 -5.698 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.550 -0.792 -6.431 1.00 0.00 H new ATOM 444 N LEU A 32 -12.904 -1.181 -3.499 1.00 0.00 N ATOM 445 CA LEU A 32 -13.926 -1.907 -2.753 1.00 0.00 C ATOM 446 C LEU A 32 -14.618 -0.992 -1.748 1.00 0.00 C ATOM 447 O LEU A 32 -15.846 -0.962 -1.661 1.00 0.00 O ATOM 448 CB LEU A 32 -13.306 -3.102 -2.029 1.00 0.00 C ATOM 449 CG LEU A 32 -12.592 -4.126 -2.912 1.00 0.00 C ATOM 450 CD1 LEU A 32 -11.908 -5.183 -2.059 1.00 0.00 C ATOM 451 CD2 LEU A 32 -13.573 -4.771 -3.880 1.00 0.00 C ATOM 0 H LEU A 32 -12.188 -0.744 -2.918 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.671 -2.268 -3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.594 -2.726 -1.294 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -14.093 -3.615 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.828 -3.608 -3.492 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.405 -5.903 -2.705 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.175 -4.707 -1.408 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.652 -5.698 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.048 -5.497 -4.501 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.360 -5.275 -3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.015 -4.003 -4.515 1.00 0.00 H new ATOM 463 N CYS A 33 -13.823 -0.244 -0.990 1.00 0.00 N ATOM 464 CA CYS A 33 -14.357 0.674 0.008 1.00 0.00 C ATOM 465 C CYS A 33 -14.029 2.120 -0.352 1.00 0.00 C ATOM 466 O CYS A 33 -14.443 3.050 0.339 1.00 0.00 O ATOM 467 CB CYS A 33 -13.794 0.340 1.391 1.00 0.00 C ATOM 468 SG CYS A 33 -11.975 0.365 1.479 1.00 0.00 S ATOM 0 H CYS A 33 -12.805 -0.256 -1.049 1.00 0.00 H new ATOM 0 HA CYS A 33 -15.441 0.560 0.027 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.192 1.051 2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -14.148 -0.648 1.687 1.00 0.00 H new ATOM 0 HG CYS A 33 -11.482 -0.269 0.457 1.00 0.00 H new ATOM 473 N GLN A 34 -13.284 2.300 -1.437 1.00 0.00 N ATOM 474 CA GLN A 34 -12.900 3.632 -1.888 1.00 0.00 C ATOM 475 C GLN A 34 -12.035 4.332 -0.845 1.00 0.00 C ATOM 476 O GLN A 34 -12.224 5.514 -0.558 1.00 0.00 O ATOM 477 CB GLN A 34 -14.144 4.472 -2.182 1.00 0.00 C ATOM 478 CG GLN A 34 -14.764 4.187 -3.541 1.00 0.00 C ATOM 479 CD GLN A 34 -16.209 4.635 -3.628 1.00 0.00 C ATOM 480 OE1 GLN A 34 -16.874 4.830 -2.610 1.00 0.00 O ATOM 481 NE2 GLN A 34 -16.705 4.801 -4.849 1.00 0.00 N ATOM 0 H GLN A 34 -12.934 1.540 -2.020 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.318 3.524 -2.803 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -14.888 4.288 -1.407 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -13.880 5.528 -2.127 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.184 4.691 -4.314 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -14.706 3.118 -3.746 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -16.119 4.628 -5.666 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -17.672 5.101 -4.970 1.00 0.00 H new ATOM 490 N ASP A 35 -11.085 3.594 -0.281 1.00 0.00 N ATOM 491 CA ASP A 35 -10.189 4.144 0.730 1.00 0.00 C ATOM 492 C ASP A 35 -8.753 4.186 0.218 1.00 0.00 C ATOM 493 O ASP A 35 -8.229 3.187 -0.274 1.00 0.00 O ATOM 494 CB ASP A 35 -10.262 3.313 2.013 1.00 0.00 C ATOM 495 CG ASP A 35 -11.529 3.578 2.802 1.00 0.00 C ATOM 496 OD1 ASP A 35 -12.524 4.027 2.195 1.00 0.00 O ATOM 497 OD2 ASP A 35 -11.527 3.335 4.027 1.00 0.00 O ATOM 0 H ASP A 35 -10.915 2.614 -0.507 1.00 0.00 H new ATOM 0 HA ASP A 35 -10.508 5.163 0.948 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.209 2.254 1.760 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.396 3.535 2.636 1.00 0.00 H new ATOM 502 N TRP A 36 -8.122 5.349 0.337 1.00 0.00 N ATOM 503 CA TRP A 36 -6.747 5.522 -0.115 1.00 0.00 C ATOM 504 C TRP A 36 -5.761 5.072 0.958 1.00 0.00 C ATOM 505 O TRP A 36 -6.086 5.052 2.145 1.00 0.00 O ATOM 506 CB TRP A 36 -6.488 6.984 -0.481 1.00 0.00 C ATOM 507 CG TRP A 36 -7.193 7.418 -1.730 1.00 0.00 C ATOM 508 CD1 TRP A 36 -8.525 7.687 -1.868 1.00 0.00 C ATOM 509 CD2 TRP A 36 -6.604 7.629 -3.018 1.00 0.00 C ATOM 510 NE1 TRP A 36 -8.799 8.053 -3.164 1.00 0.00 N ATOM 511 CE2 TRP A 36 -7.637 8.026 -3.889 1.00 0.00 C ATOM 512 CE3 TRP A 36 -5.304 7.523 -3.519 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -7.408 8.316 -5.232 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -5.078 7.811 -4.852 1.00 0.00 C ATOM 515 CH2 TRP A 36 -6.125 8.204 -5.695 1.00 0.00 C ATOM 0 H TRP A 36 -8.541 6.186 0.743 1.00 0.00 H new ATOM 0 HA TRP A 36 -6.601 4.902 -1.000 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -6.805 7.620 0.346 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.416 7.135 -0.606 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -9.255 7.622 -1.075 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -9.718 8.304 -3.527 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.490 7.221 -2.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -8.214 8.618 -5.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.077 7.732 -5.250 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -5.916 8.423 -6.732 1.00 0.00 H new ATOM 526 N PHE A 37 -4.555 4.710 0.532 1.00 0.00 N ATOM 527 CA PHE A 37 -3.521 4.259 1.457 1.00 0.00 C ATOM 528 C PHE A 37 -2.130 4.528 0.891 1.00 0.00 C ATOM 529 O PHE A 37 -1.984 4.936 -0.261 1.00 0.00 O ATOM 530 CB PHE A 37 -3.685 2.766 1.750 1.00 0.00 C ATOM 531 CG PHE A 37 -5.001 2.421 2.387 1.00 0.00 C ATOM 532 CD1 PHE A 37 -6.147 2.300 1.619 1.00 0.00 C ATOM 533 CD2 PHE A 37 -5.091 2.219 3.755 1.00 0.00 C ATOM 534 CE1 PHE A 37 -7.359 1.982 2.202 1.00 0.00 C ATOM 535 CE2 PHE A 37 -6.300 1.900 4.343 1.00 0.00 C ATOM 536 CZ PHE A 37 -7.436 1.783 3.566 1.00 0.00 C ATOM 0 H PHE A 37 -4.270 4.720 -0.447 1.00 0.00 H new ATOM 0 HA PHE A 37 -3.630 4.819 2.386 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.584 2.208 0.819 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.877 2.442 2.406 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.093 2.456 0.552 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.207 2.312 4.368 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.245 1.889 1.591 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.357 1.742 5.410 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.382 1.536 4.024 1.00 0.00 H new ATOM 546 N HIS A 38 -1.109 4.298 1.712 1.00 0.00 N ATOM 547 CA HIS A 38 0.271 4.515 1.294 1.00 0.00 C ATOM 548 C HIS A 38 0.924 3.203 0.871 1.00 0.00 C ATOM 549 O HIS A 38 0.688 2.158 1.476 1.00 0.00 O ATOM 550 CB HIS A 38 1.074 5.156 2.427 1.00 0.00 C ATOM 551 CG HIS A 38 0.710 6.586 2.684 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.266 7.041 3.907 1.00 0.00 N ATOM 553 CD2 HIS A 38 0.729 7.665 1.867 1.00 0.00 C ATOM 554 CE1 HIS A 38 0.025 8.338 3.831 1.00 0.00 C ATOM 555 NE2 HIS A 38 0.299 8.741 2.604 1.00 0.00 N ATOM 0 H HIS A 38 -1.212 3.962 2.669 1.00 0.00 H new ATOM 0 HA HIS A 38 0.263 5.189 0.437 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.921 4.581 3.340 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.136 5.097 2.187 1.00 0.00 H new ATOM 0 HD1 HIS A 38 0.143 6.466 4.741 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.027 7.677 0.829 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.335 8.962 4.636 1.00 0.00 H new ATOM 563 N GLY A 39 1.746 3.265 -0.172 1.00 0.00 N ATOM 564 CA GLY A 39 2.419 2.075 -0.658 1.00 0.00 C ATOM 565 C GLY A 39 3.254 1.403 0.413 1.00 0.00 C ATOM 566 O GLY A 39 3.423 0.183 0.404 1.00 0.00 O ATOM 0 H GLY A 39 1.958 4.118 -0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.677 1.369 -1.032 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.059 2.341 -1.499 1.00 0.00 H new ATOM 570 N SER A 40 3.780 2.200 1.338 1.00 0.00 N ATOM 571 CA SER A 40 4.607 1.675 2.418 1.00 0.00 C ATOM 572 C SER A 40 3.742 1.151 3.560 1.00 0.00 C ATOM 573 O SER A 40 4.183 0.326 4.360 1.00 0.00 O ATOM 574 CB SER A 40 5.554 2.760 2.937 1.00 0.00 C ATOM 575 OG SER A 40 4.845 3.755 3.654 1.00 0.00 O ATOM 0 H SER A 40 3.648 3.211 1.361 1.00 0.00 H new ATOM 0 HA SER A 40 5.195 0.847 2.022 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.308 2.310 3.582 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.082 3.217 2.100 1.00 0.00 H new ATOM 0 HG SER A 40 5.472 4.435 3.976 1.00 0.00 H new ATOM 581 N CYS A 41 2.507 1.636 3.629 1.00 0.00 N ATOM 582 CA CYS A 41 1.578 1.219 4.672 1.00 0.00 C ATOM 583 C CYS A 41 0.829 -0.045 4.259 1.00 0.00 C ATOM 584 O CYS A 41 0.425 -0.844 5.104 1.00 0.00 O ATOM 585 CB CYS A 41 0.581 2.340 4.974 1.00 0.00 C ATOM 586 SG CYS A 41 1.283 3.720 5.934 1.00 0.00 S ATOM 0 H CYS A 41 2.126 2.319 2.974 1.00 0.00 H new ATOM 0 HA CYS A 41 2.154 1.002 5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.190 2.728 4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.264 1.923 5.522 1.00 0.00 H new ATOM 0 HG CYS A 41 0.423 4.693 5.987 1.00 0.00 H new ATOM 591 N VAL A 42 0.647 -0.219 2.954 1.00 0.00 N ATOM 592 CA VAL A 42 -0.051 -1.386 2.428 1.00 0.00 C ATOM 593 C VAL A 42 0.917 -2.344 1.744 1.00 0.00 C ATOM 594 O VAL A 42 0.675 -3.548 1.681 1.00 0.00 O ATOM 595 CB VAL A 42 -1.148 -0.979 1.425 1.00 0.00 C ATOM 596 CG1 VAL A 42 -2.104 0.021 2.057 1.00 0.00 C ATOM 597 CG2 VAL A 42 -0.526 -0.408 0.159 1.00 0.00 C ATOM 0 H VAL A 42 0.973 0.434 2.241 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.514 -1.888 3.278 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.717 -1.868 1.154 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.872 0.297 1.334 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.574 -0.428 2.932 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.552 0.912 2.358 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.315 -0.126 -0.538 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.068 0.471 0.410 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.115 -1.159 -0.303 1.00 0.00 H new ATOM 607 N GLY A 43 2.017 -1.800 1.231 1.00 0.00 N ATOM 608 CA GLY A 43 3.006 -2.621 0.558 1.00 0.00 C ATOM 609 C GLY A 43 2.853 -2.594 -0.950 1.00 0.00 C ATOM 610 O GLY A 43 2.966 -3.628 -1.610 1.00 0.00 O ATOM 0 H GLY A 43 2.240 -0.806 1.270 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.004 -2.274 0.825 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.921 -3.649 0.910 1.00 0.00 H new ATOM 614 N ILE A 44 2.593 -1.411 -1.496 1.00 0.00 N ATOM 615 CA ILE A 44 2.424 -1.255 -2.935 1.00 0.00 C ATOM 616 C ILE A 44 3.397 -0.223 -3.495 1.00 0.00 C ATOM 617 O ILE A 44 3.713 0.767 -2.836 1.00 0.00 O ATOM 618 CB ILE A 44 0.986 -0.833 -3.290 1.00 0.00 C ATOM 619 CG1 ILE A 44 0.009 -1.973 -2.994 1.00 0.00 C ATOM 620 CG2 ILE A 44 0.900 -0.422 -4.752 1.00 0.00 C ATOM 621 CD1 ILE A 44 -1.441 -1.598 -3.210 1.00 0.00 C ATOM 0 H ILE A 44 2.495 -0.547 -0.963 1.00 0.00 H new ATOM 0 HA ILE A 44 2.631 -2.227 -3.384 1.00 0.00 H new ATOM 0 HB ILE A 44 0.713 0.024 -2.675 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.254 -2.825 -3.629 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.142 -2.296 -1.962 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.122 -0.127 -4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 44 1.571 0.417 -4.934 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.189 -1.262 -5.384 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.076 -2.454 -2.981 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.703 -0.766 -2.556 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.590 -1.303 -4.249 1.00 0.00 H new ATOM 633 N GLU A 45 3.868 -0.462 -4.715 1.00 0.00 N ATOM 634 CA GLU A 45 4.804 0.448 -5.363 1.00 0.00 C ATOM 635 C GLU A 45 4.138 1.176 -6.527 1.00 0.00 C ATOM 636 O GLU A 45 3.188 0.673 -7.124 1.00 0.00 O ATOM 637 CB GLU A 45 6.032 -0.318 -5.862 1.00 0.00 C ATOM 638 CG GLU A 45 6.958 -0.774 -4.747 1.00 0.00 C ATOM 639 CD GLU A 45 7.969 -1.804 -5.214 1.00 0.00 C ATOM 640 OE1 GLU A 45 8.218 -1.880 -6.435 1.00 0.00 O ATOM 641 OE2 GLU A 45 8.511 -2.533 -4.357 1.00 0.00 O ATOM 0 H GLU A 45 3.617 -1.278 -5.274 1.00 0.00 H new ATOM 0 HA GLU A 45 5.120 1.188 -4.627 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.701 -1.189 -6.428 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.591 0.316 -6.551 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.485 0.090 -4.341 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.364 -1.195 -3.936 1.00 0.00 H new ATOM 648 N GLU A 46 4.645 2.364 -6.842 1.00 0.00 N ATOM 649 CA GLU A 46 4.098 3.162 -7.933 1.00 0.00 C ATOM 650 C GLU A 46 4.183 2.406 -9.256 1.00 0.00 C ATOM 651 O GLU A 46 3.189 2.270 -9.968 1.00 0.00 O ATOM 652 CB GLU A 46 4.846 4.493 -8.046 1.00 0.00 C ATOM 653 CG GLU A 46 4.406 5.340 -9.228 1.00 0.00 C ATOM 654 CD GLU A 46 5.113 4.957 -10.514 1.00 0.00 C ATOM 655 OE1 GLU A 46 6.361 5.000 -10.540 1.00 0.00 O ATOM 656 OE2 GLU A 46 4.419 4.616 -11.495 1.00 0.00 O ATOM 0 H GLU A 46 5.433 2.795 -6.358 1.00 0.00 H new ATOM 0 HA GLU A 46 3.049 3.360 -7.713 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.699 5.062 -7.128 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.914 4.294 -8.130 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.330 5.236 -9.364 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.600 6.390 -9.010 1.00 0.00 H new ATOM 663 N GLU A 47 5.377 1.917 -9.576 1.00 0.00 N ATOM 664 CA GLU A 47 5.591 1.175 -10.813 1.00 0.00 C ATOM 665 C GLU A 47 4.620 0.002 -10.920 1.00 0.00 C ATOM 666 O GLU A 47 4.263 -0.424 -12.017 1.00 0.00 O ATOM 667 CB GLU A 47 7.032 0.667 -10.887 1.00 0.00 C ATOM 668 CG GLU A 47 7.540 0.085 -9.578 1.00 0.00 C ATOM 669 CD GLU A 47 8.348 1.083 -8.771 1.00 0.00 C ATOM 670 OE1 GLU A 47 7.846 2.202 -8.537 1.00 0.00 O ATOM 671 OE2 GLU A 47 9.482 0.744 -8.373 1.00 0.00 O ATOM 0 H GLU A 47 6.210 2.021 -8.997 1.00 0.00 H new ATOM 0 HA GLU A 47 5.409 1.852 -11.648 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.101 -0.094 -11.664 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.683 1.488 -11.187 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.693 -0.256 -8.983 1.00 0.00 H new ATOM 0 HG3 GLU A 47 8.155 -0.790 -9.788 1.00 0.00 H new ATOM 678 N ASN A 48 4.198 -0.515 -9.771 1.00 0.00 N ATOM 679 CA ASN A 48 3.270 -1.639 -9.734 1.00 0.00 C ATOM 680 C ASN A 48 1.827 -1.158 -9.853 1.00 0.00 C ATOM 681 O ASN A 48 0.994 -1.811 -10.481 1.00 0.00 O ATOM 682 CB ASN A 48 3.449 -2.433 -8.438 1.00 0.00 C ATOM 683 CG ASN A 48 4.788 -3.143 -8.375 1.00 0.00 C ATOM 684 OD1 ASN A 48 5.445 -3.343 -9.396 1.00 0.00 O ATOM 685 ND2 ASN A 48 5.197 -3.527 -7.171 1.00 0.00 N ATOM 0 H ASN A 48 4.484 -0.174 -8.853 1.00 0.00 H new ATOM 0 HA ASN A 48 3.490 -2.287 -10.583 1.00 0.00 H new ATOM 0 HB2 ASN A 48 3.358 -1.759 -7.586 1.00 0.00 H new ATOM 0 HB3 ASN A 48 2.647 -3.166 -8.351 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.090 -4.009 -7.065 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.619 -3.340 -6.352 1.00 0.00 H new ATOM 692 N ALA A 49 1.540 -0.011 -9.247 1.00 0.00 N ATOM 693 CA ALA A 49 0.199 0.560 -9.288 1.00 0.00 C ATOM 694 C ALA A 49 -0.306 0.672 -10.722 1.00 0.00 C ATOM 695 O ALA A 49 -1.410 0.229 -11.039 1.00 0.00 O ATOM 696 CB ALA A 49 0.185 1.923 -8.612 1.00 0.00 C ATOM 0 H ALA A 49 2.218 0.541 -8.722 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.471 -0.108 -8.747 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.822 2.338 -8.650 1.00 0.00 H new ATOM 0 HB2 ALA A 49 0.495 1.817 -7.572 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.873 2.593 -9.129 1.00 0.00 H new ATOM 702 N VAL A 50 0.508 1.269 -11.586 1.00 0.00 N ATOM 703 CA VAL A 50 0.144 1.440 -12.988 1.00 0.00 C ATOM 704 C VAL A 50 -0.408 0.146 -13.574 1.00 0.00 C ATOM 705 O VAL A 50 -1.130 0.162 -14.571 1.00 0.00 O ATOM 706 CB VAL A 50 1.349 1.899 -13.830 1.00 0.00 C ATOM 707 CG1 VAL A 50 2.447 0.846 -13.808 1.00 0.00 C ATOM 708 CG2 VAL A 50 0.918 2.202 -15.257 1.00 0.00 C ATOM 0 H VAL A 50 1.425 1.643 -11.340 1.00 0.00 H new ATOM 0 HA VAL A 50 -0.627 2.209 -13.023 1.00 0.00 H new ATOM 0 HB VAL A 50 1.747 2.815 -13.394 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.290 1.187 -14.408 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.775 0.683 -12.781 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.064 -0.088 -14.219 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.782 2.525 -15.837 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.493 1.305 -15.707 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.169 2.994 -15.250 1.00 0.00 H new ATOM 718 N ASP A 51 -0.065 -0.974 -12.947 1.00 0.00 N ATOM 719 CA ASP A 51 -0.528 -2.279 -13.405 1.00 0.00 C ATOM 720 C ASP A 51 -1.704 -2.765 -12.564 1.00 0.00 C ATOM 721 O ASP A 51 -2.483 -3.613 -13.000 1.00 0.00 O ATOM 722 CB ASP A 51 0.612 -3.297 -13.347 1.00 0.00 C ATOM 723 CG ASP A 51 1.704 -3.003 -14.356 1.00 0.00 C ATOM 724 OD1 ASP A 51 2.572 -2.154 -14.061 1.00 0.00 O ATOM 725 OD2 ASP A 51 1.691 -3.621 -15.441 1.00 0.00 O ATOM 0 H ASP A 51 0.532 -1.004 -12.120 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.862 -2.177 -14.438 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.040 -3.302 -12.344 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.213 -4.295 -13.528 1.00 0.00 H new ATOM 730 N ILE A 52 -1.826 -2.222 -11.357 1.00 0.00 N ATOM 731 CA ILE A 52 -2.907 -2.600 -10.456 1.00 0.00 C ATOM 732 C ILE A 52 -4.235 -2.006 -10.911 1.00 0.00 C ATOM 733 O ILE A 52 -4.550 -0.856 -10.605 1.00 0.00 O ATOM 734 CB ILE A 52 -2.621 -2.145 -9.012 1.00 0.00 C ATOM 735 CG1 ILE A 52 -1.375 -2.848 -8.470 1.00 0.00 C ATOM 736 CG2 ILE A 52 -3.823 -2.423 -8.122 1.00 0.00 C ATOM 737 CD1 ILE A 52 -0.934 -2.336 -7.116 1.00 0.00 C ATOM 0 H ILE A 52 -1.190 -1.519 -10.981 1.00 0.00 H new ATOM 0 HA ILE A 52 -2.972 -3.688 -10.479 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.436 -1.071 -9.014 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -1.573 -3.917 -8.398 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.558 -2.722 -9.181 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -3.606 -2.096 -7.105 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.689 -1.880 -8.500 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.036 -3.492 -8.122 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.046 -2.879 -6.793 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.704 -1.273 -7.186 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -1.734 -2.487 -6.392 1.00 0.00 H new ATOM 749 N ASP A 53 -5.011 -2.798 -11.642 1.00 0.00 N ATOM 750 CA ASP A 53 -6.308 -2.353 -12.138 1.00 0.00 C ATOM 751 C ASP A 53 -7.237 -1.991 -10.982 1.00 0.00 C ATOM 752 O ASP A 53 -7.949 -0.989 -11.036 1.00 0.00 O ATOM 753 CB ASP A 53 -6.949 -3.439 -13.002 1.00 0.00 C ATOM 754 CG ASP A 53 -7.809 -2.865 -14.111 1.00 0.00 C ATOM 755 OD1 ASP A 53 -7.809 -1.628 -14.282 1.00 0.00 O ATOM 756 OD2 ASP A 53 -8.481 -3.653 -14.808 1.00 0.00 O ATOM 0 H ASP A 53 -4.764 -3.752 -11.905 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.150 -1.463 -12.747 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.167 -4.061 -13.438 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.558 -4.087 -12.372 1.00 0.00 H new ATOM 761 N ILE A 54 -7.223 -2.815 -9.939 1.00 0.00 N ATOM 762 CA ILE A 54 -8.063 -2.581 -8.772 1.00 0.00 C ATOM 763 C ILE A 54 -7.332 -2.950 -7.485 1.00 0.00 C ATOM 764 O ILE A 54 -7.153 -4.128 -7.176 1.00 0.00 O ATOM 765 CB ILE A 54 -9.374 -3.386 -8.852 1.00 0.00 C ATOM 766 CG1 ILE A 54 -10.080 -3.122 -10.183 1.00 0.00 C ATOM 767 CG2 ILE A 54 -10.285 -3.032 -7.685 1.00 0.00 C ATOM 768 CD1 ILE A 54 -11.424 -3.805 -10.301 1.00 0.00 C ATOM 0 H ILE A 54 -6.640 -3.650 -9.879 1.00 0.00 H new ATOM 0 HA ILE A 54 -8.299 -1.517 -8.761 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.135 -4.448 -8.793 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.216 -2.047 -10.306 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -9.438 -3.457 -10.998 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.207 -3.609 -7.755 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.782 -3.265 -6.747 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.519 -1.968 -7.716 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -11.866 -3.573 -11.270 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -11.293 -4.883 -10.210 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -12.083 -3.451 -9.508 1.00 0.00 H new ATOM 780 N TYR A 55 -6.912 -1.935 -6.739 1.00 0.00 N ATOM 781 CA TYR A 55 -6.199 -2.151 -5.485 1.00 0.00 C ATOM 782 C TYR A 55 -7.156 -2.597 -4.384 1.00 0.00 C ATOM 783 O TYR A 55 -8.245 -2.043 -4.229 1.00 0.00 O ATOM 784 CB TYR A 55 -5.474 -0.874 -5.059 1.00 0.00 C ATOM 785 CG TYR A 55 -5.186 -0.807 -3.577 1.00 0.00 C ATOM 786 CD1 TYR A 55 -4.332 -1.721 -2.972 1.00 0.00 C ATOM 787 CD2 TYR A 55 -5.767 0.172 -2.780 1.00 0.00 C ATOM 788 CE1 TYR A 55 -4.067 -1.663 -1.618 1.00 0.00 C ATOM 789 CE2 TYR A 55 -5.507 0.238 -1.425 1.00 0.00 C ATOM 790 CZ TYR A 55 -4.656 -0.682 -0.848 1.00 0.00 C ATOM 791 OH TYR A 55 -4.393 -0.621 0.501 1.00 0.00 O ATOM 0 H TYR A 55 -7.053 -0.954 -6.980 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.465 -2.941 -5.646 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -4.535 -0.800 -5.607 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -6.078 -0.012 -5.343 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.867 -2.490 -3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -6.434 0.894 -3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.402 -2.382 -1.164 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.967 1.006 -0.821 1.00 0.00 H new ATOM 0 HH TYR A 55 -4.780 0.199 0.873 1.00 0.00 H new ATOM 801 N HIS A 56 -6.742 -3.603 -3.620 1.00 0.00 N ATOM 802 CA HIS A 56 -7.561 -4.124 -2.532 1.00 0.00 C ATOM 803 C HIS A 56 -6.876 -3.908 -1.185 1.00 0.00 C ATOM 804 O HIS A 56 -5.878 -4.559 -0.873 1.00 0.00 O ATOM 805 CB HIS A 56 -7.839 -5.613 -2.742 1.00 0.00 C ATOM 806 CG HIS A 56 -8.972 -5.883 -3.684 1.00 0.00 C ATOM 807 ND1 HIS A 56 -9.496 -7.142 -3.890 1.00 0.00 N ATOM 808 CD2 HIS A 56 -9.683 -5.047 -4.476 1.00 0.00 C ATOM 809 CE1 HIS A 56 -10.479 -7.068 -4.770 1.00 0.00 C ATOM 810 NE2 HIS A 56 -10.613 -5.808 -5.141 1.00 0.00 N ATOM 0 H HIS A 56 -5.844 -4.073 -3.735 1.00 0.00 H new ATOM 0 HA HIS A 56 -8.507 -3.582 -2.531 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.938 -6.092 -3.124 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.061 -6.072 -1.779 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -9.175 -7.996 -3.434 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.545 -3.980 -4.568 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -11.072 -7.898 -5.125 1.00 0.00 H new ATOM 819 N CYS A 57 -7.418 -2.991 -0.392 1.00 0.00 N ATOM 820 CA CYS A 57 -6.860 -2.688 0.920 1.00 0.00 C ATOM 821 C CYS A 57 -6.703 -3.958 1.752 1.00 0.00 C ATOM 822 O CYS A 57 -7.372 -4.966 1.523 1.00 0.00 O ATOM 823 CB CYS A 57 -7.752 -1.688 1.659 1.00 0.00 C ATOM 824 SG CYS A 57 -9.274 -2.417 2.347 1.00 0.00 S ATOM 0 H CYS A 57 -8.244 -2.444 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 57 -5.874 -2.246 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -7.180 -1.236 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.024 -0.885 0.974 1.00 0.00 H new ATOM 0 HG CYS A 57 -9.965 -2.962 1.390 1.00 0.00 H new ATOM 829 N PRO A 58 -5.798 -3.910 2.740 1.00 0.00 N ATOM 830 CA PRO A 58 -5.532 -5.047 3.626 1.00 0.00 C ATOM 831 C PRO A 58 -6.694 -5.329 4.572 1.00 0.00 C ATOM 832 O PRO A 58 -6.582 -6.153 5.479 1.00 0.00 O ATOM 833 CB PRO A 58 -4.297 -4.602 4.414 1.00 0.00 C ATOM 834 CG PRO A 58 -4.349 -3.113 4.390 1.00 0.00 C ATOM 835 CD PRO A 58 -4.964 -2.741 3.070 1.00 0.00 C ATOM 0 HA PRO A 58 -5.388 -5.973 3.069 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.321 -4.983 5.435 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.380 -4.974 3.956 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -4.944 -2.730 5.219 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.351 -2.686 4.490 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -5.560 -1.831 3.146 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -4.204 -2.562 2.309 1.00 0.00 H new ATOM 843 N ASP A 59 -7.809 -4.641 4.353 1.00 0.00 N ATOM 844 CA ASP A 59 -8.993 -4.818 5.186 1.00 0.00 C ATOM 845 C ASP A 59 -10.091 -5.550 4.419 1.00 0.00 C ATOM 846 O ASP A 59 -10.931 -6.227 5.013 1.00 0.00 O ATOM 847 CB ASP A 59 -9.510 -3.463 5.671 1.00 0.00 C ATOM 848 CG ASP A 59 -11.012 -3.454 5.872 1.00 0.00 C ATOM 849 OD1 ASP A 59 -11.514 -4.305 6.636 1.00 0.00 O ATOM 850 OD2 ASP A 59 -11.687 -2.597 5.264 1.00 0.00 O ATOM 0 H ASP A 59 -7.918 -3.955 3.606 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.713 -5.421 6.050 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -9.019 -3.205 6.610 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -9.239 -2.694 4.948 1.00 0.00 H new ATOM 855 N CYS A 60 -10.078 -5.409 3.098 1.00 0.00 N ATOM 856 CA CYS A 60 -11.073 -6.054 2.250 1.00 0.00 C ATOM 857 C CYS A 60 -10.557 -7.393 1.729 1.00 0.00 C ATOM 858 O CYS A 60 -11.327 -8.334 1.540 1.00 0.00 O ATOM 859 CB CYS A 60 -11.440 -5.145 1.076 1.00 0.00 C ATOM 860 SG CYS A 60 -12.163 -3.547 1.571 1.00 0.00 S ATOM 0 H CYS A 60 -9.389 -4.853 2.591 1.00 0.00 H new ATOM 0 HA CYS A 60 -11.964 -6.236 2.851 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -10.546 -4.959 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -12.147 -5.668 0.433 1.00 0.00 H new ATOM 0 HG CYS A 60 -11.303 -2.885 2.286 1.00 0.00 H new ATOM 865 N GLU A 61 -9.250 -7.468 1.499 1.00 0.00 N ATOM 866 CA GLU A 61 -8.632 -8.691 1.000 1.00 0.00 C ATOM 867 C GLU A 61 -8.929 -9.868 1.925 1.00 0.00 C ATOM 868 O GLU A 61 -8.816 -11.027 1.527 1.00 0.00 O ATOM 869 CB GLU A 61 -7.119 -8.505 0.863 1.00 0.00 C ATOM 870 CG GLU A 61 -6.362 -9.807 0.659 1.00 0.00 C ATOM 871 CD GLU A 61 -4.859 -9.608 0.625 1.00 0.00 C ATOM 872 OE1 GLU A 61 -4.321 -9.344 -0.471 1.00 0.00 O ATOM 873 OE2 GLU A 61 -4.221 -9.717 1.693 1.00 0.00 O ATOM 0 H GLU A 61 -8.599 -6.697 1.650 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.055 -8.907 0.019 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.918 -7.842 0.022 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.740 -8.010 1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.615 -10.500 1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.685 -10.269 -0.274 1.00 0.00 H new ATOM 880 N ALA A 62 -9.309 -9.560 3.161 1.00 0.00 N ATOM 881 CA ALA A 62 -9.624 -10.591 4.142 1.00 0.00 C ATOM 882 C ALA A 62 -10.981 -11.225 3.855 1.00 0.00 C ATOM 883 O ALA A 62 -11.373 -12.195 4.505 1.00 0.00 O ATOM 884 CB ALA A 62 -9.597 -10.008 5.547 1.00 0.00 C ATOM 0 H ALA A 62 -9.406 -8.605 3.506 1.00 0.00 H new ATOM 0 HA ALA A 62 -8.866 -11.371 4.070 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.834 -10.789 6.270 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.604 -9.609 5.756 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -10.333 -9.208 5.623 1.00 0.00 H new ATOM 890 N VAL A 63 -11.694 -10.671 2.880 1.00 0.00 N ATOM 891 CA VAL A 63 -13.007 -11.183 2.508 1.00 0.00 C ATOM 892 C VAL A 63 -13.131 -11.332 0.995 1.00 0.00 C ATOM 893 O VAL A 63 -13.560 -12.372 0.496 1.00 0.00 O ATOM 894 CB VAL A 63 -14.133 -10.263 3.015 1.00 0.00 C ATOM 895 CG1 VAL A 63 -15.489 -10.928 2.835 1.00 0.00 C ATOM 896 CG2 VAL A 63 -13.901 -9.892 4.472 1.00 0.00 C ATOM 0 H VAL A 63 -11.384 -9.867 2.333 1.00 0.00 H new ATOM 0 HA VAL A 63 -13.109 -12.162 2.977 1.00 0.00 H new ATOM 0 HB VAL A 63 -14.124 -9.347 2.424 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -16.272 -10.263 3.199 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -15.654 -11.138 1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -15.515 -11.861 3.399 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -14.706 -9.242 4.814 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -13.882 -10.797 5.079 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -12.948 -9.371 4.568 1.00 0.00 H new ATOM 906 N PHE A 64 -12.750 -10.285 0.271 1.00 0.00 N ATOM 907 CA PHE A 64 -12.818 -10.299 -1.186 1.00 0.00 C ATOM 908 C PHE A 64 -11.678 -11.123 -1.776 1.00 0.00 C ATOM 909 O PHE A 64 -11.897 -11.990 -2.621 1.00 0.00 O ATOM 910 CB PHE A 64 -12.767 -8.871 -1.733 1.00 0.00 C ATOM 911 CG PHE A 64 -14.053 -8.114 -1.558 1.00 0.00 C ATOM 912 CD1 PHE A 64 -14.372 -7.537 -0.339 1.00 0.00 C ATOM 913 CD2 PHE A 64 -14.943 -7.981 -2.611 1.00 0.00 C ATOM 914 CE1 PHE A 64 -15.554 -6.841 -0.175 1.00 0.00 C ATOM 915 CE2 PHE A 64 -16.126 -7.285 -2.453 1.00 0.00 C ATOM 916 CZ PHE A 64 -16.433 -6.715 -1.233 1.00 0.00 C ATOM 0 H PHE A 64 -12.391 -9.417 0.669 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.763 -10.759 -1.477 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -11.965 -8.328 -1.234 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -12.517 -8.906 -2.793 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.689 -7.633 0.492 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -14.709 -8.427 -3.567 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.791 -6.396 0.780 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -16.810 -7.187 -3.283 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.358 -6.172 -1.107 1.00 0.00 H new ATOM 926 N GLY A 65 -10.459 -10.845 -1.325 1.00 0.00 N ATOM 927 CA GLY A 65 -9.302 -11.568 -1.819 1.00 0.00 C ATOM 928 C GLY A 65 -8.196 -10.643 -2.285 1.00 0.00 C ATOM 929 O GLY A 65 -8.062 -9.513 -1.814 1.00 0.00 O ATOM 0 H GLY A 65 -10.252 -10.132 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.920 -12.218 -1.032 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -9.605 -12.212 -2.645 1.00 0.00 H new ATOM 933 N PRO A 66 -7.376 -11.124 -3.232 1.00 0.00 N ATOM 934 CA PRO A 66 -6.260 -10.348 -3.781 1.00 0.00 C ATOM 935 C PRO A 66 -6.733 -9.183 -4.645 1.00 0.00 C ATOM 936 O PRO A 66 -7.922 -9.059 -4.939 1.00 0.00 O ATOM 937 CB PRO A 66 -5.502 -11.371 -4.632 1.00 0.00 C ATOM 938 CG PRO A 66 -6.526 -12.388 -5.002 1.00 0.00 C ATOM 939 CD PRO A 66 -7.476 -12.462 -3.839 1.00 0.00 C ATOM 0 HA PRO A 66 -5.655 -9.893 -2.997 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -5.068 -10.906 -5.517 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.681 -11.821 -4.073 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -7.048 -12.102 -5.915 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.063 -13.357 -5.190 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -8.493 -12.681 -4.164 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -7.191 -13.245 -3.136 1.00 0.00 H new ATOM 947 N SER A 67 -5.795 -8.332 -5.048 1.00 0.00 N ATOM 948 CA SER A 67 -6.117 -7.176 -5.875 1.00 0.00 C ATOM 949 C SER A 67 -6.091 -7.542 -7.356 1.00 0.00 C ATOM 950 O SER A 67 -5.326 -8.410 -7.778 1.00 0.00 O ATOM 951 CB SER A 67 -5.133 -6.037 -5.602 1.00 0.00 C ATOM 952 OG SER A 67 -3.796 -6.459 -5.806 1.00 0.00 O ATOM 0 H SER A 67 -4.806 -8.422 -4.815 1.00 0.00 H new ATOM 0 HA SER A 67 -7.124 -6.846 -5.618 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.356 -5.195 -6.257 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.254 -5.685 -4.578 1.00 0.00 H new ATOM 0 HG SER A 67 -3.186 -5.713 -5.627 1.00 0.00 H new ATOM 958 N ILE A 68 -6.931 -6.874 -8.139 1.00 0.00 N ATOM 959 CA ILE A 68 -7.004 -7.128 -9.573 1.00 0.00 C ATOM 960 C ILE A 68 -5.833 -6.482 -10.306 1.00 0.00 C ATOM 961 O ILE A 68 -5.237 -5.522 -9.819 1.00 0.00 O ATOM 962 CB ILE A 68 -8.322 -6.604 -10.171 1.00 0.00 C ATOM 963 CG1 ILE A 68 -9.504 -7.006 -9.287 1.00 0.00 C ATOM 964 CG2 ILE A 68 -8.509 -7.132 -11.586 1.00 0.00 C ATOM 965 CD1 ILE A 68 -9.631 -8.500 -9.089 1.00 0.00 C ATOM 0 H ILE A 68 -7.571 -6.153 -7.805 1.00 0.00 H new ATOM 0 HA ILE A 68 -6.960 -8.209 -9.705 1.00 0.00 H new ATOM 0 HB ILE A 68 -8.277 -5.516 -10.213 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -9.399 -6.527 -8.314 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -10.425 -6.627 -9.731 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -9.445 -6.753 -11.995 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -7.679 -6.801 -12.211 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -8.536 -8.221 -11.567 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -10.490 -8.711 -8.452 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -9.768 -8.985 -10.056 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -8.726 -8.883 -8.616 1.00 0.00 H new ATOM 977 N MET A 69 -5.511 -7.014 -11.480 1.00 0.00 N ATOM 978 CA MET A 69 -4.413 -6.486 -12.282 1.00 0.00 C ATOM 979 C MET A 69 -4.861 -6.234 -13.718 1.00 0.00 C ATOM 980 O MET A 69 -5.607 -7.026 -14.295 1.00 0.00 O ATOM 981 CB MET A 69 -3.230 -7.456 -12.268 1.00 0.00 C ATOM 982 CG MET A 69 -2.649 -7.686 -10.882 1.00 0.00 C ATOM 983 SD MET A 69 -0.889 -8.074 -10.922 1.00 0.00 S ATOM 984 CE MET A 69 -0.178 -6.435 -10.785 1.00 0.00 C ATOM 0 H MET A 69 -5.994 -7.810 -11.897 1.00 0.00 H new ATOM 0 HA MET A 69 -4.101 -5.537 -11.845 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.550 -8.412 -12.682 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.447 -7.071 -12.922 1.00 0.00 H new ATOM 0 HG2 MET A 69 -2.807 -6.795 -10.274 1.00 0.00 H new ATOM 0 HG3 MET A 69 -3.186 -8.502 -10.398 1.00 0.00 H new ATOM 0 HE1 MET A 69 0.909 -6.508 -10.796 1.00 0.00 H new ATOM 0 HE2 MET A 69 -0.509 -5.824 -11.625 1.00 0.00 H new ATOM 0 HE3 MET A 69 -0.502 -5.975 -9.851 1.00 0.00 H new ATOM 994 N LYS A 70 -4.403 -5.126 -14.290 1.00 0.00 N ATOM 995 CA LYS A 70 -4.755 -4.769 -15.659 1.00 0.00 C ATOM 996 C LYS A 70 -4.329 -5.863 -16.634 1.00 0.00 C ATOM 997 O LYS A 70 -3.577 -6.768 -16.275 1.00 0.00 O ATOM 998 CB LYS A 70 -4.100 -3.442 -16.047 1.00 0.00 C ATOM 999 CG LYS A 70 -4.594 -2.259 -15.233 1.00 0.00 C ATOM 1000 CD LYS A 70 -4.551 -0.971 -16.039 1.00 0.00 C ATOM 1001 CE LYS A 70 -4.323 0.238 -15.145 1.00 0.00 C ATOM 1002 NZ LYS A 70 -4.392 1.514 -15.909 1.00 0.00 N ATOM 0 H LYS A 70 -3.786 -4.459 -13.826 1.00 0.00 H new ATOM 0 HA LYS A 70 -5.838 -4.661 -15.712 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -3.020 -3.530 -15.926 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -4.287 -3.249 -17.103 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -5.615 -2.447 -14.899 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -3.981 -2.150 -14.338 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.755 -1.031 -16.781 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -5.487 -0.850 -16.584 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -5.070 0.249 -14.352 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.348 0.155 -14.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -4.231 2.314 -15.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.662 1.515 -16.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -5.331 1.606 -16.347 1.00 0.00 H new