USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 418 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 39 ASN : amide:sc= -4.21! C(o=-4.8!,f=-7.8!) USER MOD Set 1.2: A 42 THR OG1 : rot -12:sc= -0.573 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.11 K(o=-1.1,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.915 K(o=-0.91,f=-0.045) USER MOD Single : A 32 SER OG : rot 123:sc= 0.0467 USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 37:sc= 1.25 USER MOD Single : A 36 THR OG1 : rot 14:sc= 0.173 USER MOD Single : A 37 TYR OH : rot -130:sc= -0.256 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HE2:sc= 0.916 K(o=0.92,f=-6.3!) USER MOD Single : A 53 ASN : amide:sc= -0.0709 X(o=-0.071,f=0) USER MOD Single : A 55 LYS NZ :NH3+ -125:sc= 0.208 (180deg=-0.0697) USER MOD Single : A 59 ASN : amide:sc= -0.332 X(o=-0.33,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 8 -3.904 -8.510 11.958 1.00 0.00 N ATOM 112 CA LYS A 8 -4.190 -7.442 11.041 1.00 0.00 C ATOM 113 C LYS A 8 -3.463 -7.690 9.731 1.00 0.00 C ATOM 114 O LYS A 8 -2.598 -8.582 9.645 1.00 0.00 O ATOM 115 CB LYS A 8 -3.819 -6.080 11.649 1.00 0.00 C ATOM 116 CG LYS A 8 -2.358 -5.936 12.036 1.00 0.00 C ATOM 117 CD LYS A 8 -2.114 -4.639 12.775 1.00 0.00 C ATOM 118 CE LYS A 8 -0.684 -4.552 13.255 1.00 0.00 C ATOM 119 NZ LYS A 8 -0.459 -3.366 14.098 1.00 0.00 N ATOM 0 HA LYS A 8 -5.261 -7.418 10.841 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.070 -5.297 10.933 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.434 -5.913 12.534 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.060 -6.777 12.663 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.737 -5.970 11.141 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.334 -3.796 12.120 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.792 -4.567 13.625 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.435 -5.451 13.819 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.014 -4.519 12.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.534 -3.343 14.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.672 -2.507 13.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.080 -3.410 14.931 1.00 0.00 H new ATOM 133 N TYR A 9 -3.800 -6.930 8.727 1.00 0.00 N ATOM 134 CA TYR A 9 -3.252 -7.137 7.418 1.00 0.00 C ATOM 135 C TYR A 9 -1.821 -6.791 7.261 1.00 0.00 C ATOM 136 O TYR A 9 -1.177 -6.215 8.157 1.00 0.00 O ATOM 137 CB TYR A 9 -4.061 -6.499 6.326 1.00 0.00 C ATOM 138 CG TYR A 9 -4.867 -7.492 5.615 1.00 0.00 C ATOM 139 CD1 TYR A 9 -4.291 -8.696 5.239 1.00 0.00 C ATOM 140 CD2 TYR A 9 -6.178 -7.252 5.324 1.00 0.00 C ATOM 141 CE1 TYR A 9 -5.034 -9.653 4.583 1.00 0.00 C ATOM 142 CE2 TYR A 9 -6.937 -8.187 4.662 1.00 0.00 C ATOM 143 CZ TYR A 9 -6.362 -9.395 4.293 1.00 0.00 C ATOM 144 OH TYR A 9 -7.115 -10.353 3.645 1.00 0.00 O ATOM 0 H TYR A 9 -4.459 -6.154 8.793 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.313 -8.220 7.311 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.712 -5.735 6.751 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.396 -5.996 5.624 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.251 -8.885 5.462 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.626 -6.314 5.618 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -4.585 -10.593 4.299 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.972 -7.983 4.431 1.00 0.00 H new ATOM 0 HH TYR A 9 -8.027 -10.019 3.515 1.00 0.00 H new ATOM 154 N ARG A 10 -1.315 -7.107 6.098 1.00 0.00 N ATOM 155 CA ARG A 10 0.008 -6.891 5.847 1.00 0.00 C ATOM 156 C ARG A 10 0.124 -5.535 5.207 1.00 0.00 C ATOM 157 O ARG A 10 -0.289 -5.319 4.072 1.00 0.00 O ATOM 158 CB ARG A 10 0.632 -7.993 5.002 1.00 0.00 C ATOM 159 CG ARG A 10 2.140 -8.156 5.219 1.00 0.00 C ATOM 160 CD ARG A 10 2.955 -7.020 4.628 1.00 0.00 C ATOM 161 NE ARG A 10 3.242 -7.221 3.209 1.00 0.00 N ATOM 162 CZ ARG A 10 2.885 -6.420 2.198 1.00 0.00 C ATOM 163 NH1 ARG A 10 1.872 -5.539 2.321 1.00 0.00 N ATOM 164 NH2 ARG A 10 3.478 -6.566 1.028 1.00 0.00 N ATOM 0 H ARG A 10 -1.841 -7.518 5.327 1.00 0.00 H new ATOM 0 HA ARG A 10 0.573 -6.914 6.779 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.137 -8.937 5.229 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.446 -7.781 3.949 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.342 -8.221 6.288 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.465 -9.097 4.775 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.414 -6.083 4.757 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.893 -6.925 5.176 1.00 0.00 H new ATOM 0 HE ARG A 10 3.769 -8.059 2.964 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.358 -5.472 3.200 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.619 -4.939 1.535 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.196 -7.280 0.906 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.219 -5.964 0.246 1.00 0.00 H new ATOM 178 N THR A 11 0.654 -4.661 5.929 1.00 0.00 N ATOM 179 CA THR A 11 0.783 -3.283 5.536 1.00 0.00 C ATOM 180 C THR A 11 1.956 -3.107 4.563 1.00 0.00 C ATOM 181 O THR A 11 3.032 -3.666 4.765 1.00 0.00 O ATOM 182 CB THR A 11 0.943 -2.401 6.799 1.00 0.00 C ATOM 183 OG1 THR A 11 -0.216 -2.573 7.641 1.00 0.00 O ATOM 184 CG2 THR A 11 1.117 -0.925 6.464 1.00 0.00 C ATOM 0 H THR A 11 1.036 -4.859 6.854 1.00 0.00 H new ATOM 0 HA THR A 11 -0.118 -2.966 5.010 1.00 0.00 H new ATOM 0 HB THR A 11 1.848 -2.721 7.315 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.122 -2.019 8.444 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.225 -0.353 7.386 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.008 -0.794 5.849 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.243 -0.571 5.917 1.00 0.00 H new ATOM 192 N PRO A 12 1.720 -2.395 3.454 1.00 0.00 N ATOM 193 CA PRO A 12 2.750 -2.126 2.451 1.00 0.00 C ATOM 194 C PRO A 12 3.852 -1.247 3.021 1.00 0.00 C ATOM 195 O PRO A 12 3.586 -0.337 3.809 1.00 0.00 O ATOM 196 CB PRO A 12 1.989 -1.362 1.361 1.00 0.00 C ATOM 197 CG PRO A 12 0.820 -0.775 2.067 1.00 0.00 C ATOM 198 CD PRO A 12 0.428 -1.780 3.087 1.00 0.00 C ATOM 0 HA PRO A 12 3.235 -3.035 2.095 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.611 -0.588 0.911 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.674 -2.026 0.556 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.079 0.176 2.532 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.001 -0.578 1.375 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.058 -1.317 3.946 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.270 -2.514 2.684 1.00 0.00 H new ATOM 206 N ASN A 13 5.071 -1.529 2.658 1.00 0.00 N ATOM 207 CA ASN A 13 6.188 -0.728 3.112 1.00 0.00 C ATOM 208 C ASN A 13 6.725 0.038 1.922 1.00 0.00 C ATOM 209 O ASN A 13 7.741 -0.322 1.334 1.00 0.00 O ATOM 210 CB ASN A 13 7.331 -1.564 3.767 1.00 0.00 C ATOM 211 CG ASN A 13 6.986 -2.336 5.093 1.00 0.00 C ATOM 212 OD1 ASN A 13 7.864 -2.493 5.952 1.00 0.00 O ATOM 213 ND2 ASN A 13 5.758 -2.860 5.271 1.00 0.00 N ATOM 0 H ASN A 13 5.324 -2.307 2.049 1.00 0.00 H new ATOM 0 HA ASN A 13 5.826 -0.059 3.892 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.681 -2.291 3.034 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.165 -0.893 3.974 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.547 -3.389 6.117 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.039 -2.727 4.560 1.00 0.00 H new ATOM 220 N CYS A 14 5.996 1.048 1.511 1.00 0.00 N ATOM 221 CA CYS A 14 6.368 1.817 0.365 1.00 0.00 C ATOM 222 C CYS A 14 7.117 3.074 0.764 1.00 0.00 C ATOM 223 O CYS A 14 7.637 3.806 -0.085 1.00 0.00 O ATOM 224 CB CYS A 14 5.136 2.159 -0.434 1.00 0.00 C ATOM 225 SG CYS A 14 3.966 3.261 0.354 1.00 0.00 S ATOM 0 H CYS A 14 5.134 1.353 1.964 1.00 0.00 H new ATOM 0 HA CYS A 14 7.040 1.220 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.452 2.610 -1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.620 1.232 -0.682 1.00 0.00 H new ATOM 230 N SER A 15 7.199 3.311 2.056 1.00 0.00 N ATOM 231 CA SER A 15 7.898 4.458 2.572 1.00 0.00 C ATOM 232 C SER A 15 9.416 4.224 2.572 1.00 0.00 C ATOM 233 O SER A 15 10.192 5.112 2.905 1.00 0.00 O ATOM 234 CB SER A 15 7.371 4.812 3.967 1.00 0.00 C ATOM 235 OG SER A 15 5.957 5.033 3.926 1.00 0.00 O ATOM 0 H SER A 15 6.784 2.714 2.771 1.00 0.00 H new ATOM 0 HA SER A 15 7.710 5.310 1.918 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.599 4.006 4.664 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.874 5.705 4.337 1.00 0.00 H new ATOM 0 HG SER A 15 5.635 5.256 4.824 1.00 0.00 H new ATOM 241 N GLN A 16 9.833 3.026 2.142 1.00 0.00 N ATOM 242 CA GLN A 16 11.260 2.695 2.023 1.00 0.00 C ATOM 243 C GLN A 16 11.681 2.810 0.568 1.00 0.00 C ATOM 244 O GLN A 16 12.700 2.280 0.125 1.00 0.00 O ATOM 245 CB GLN A 16 11.584 1.300 2.582 1.00 0.00 C ATOM 246 CG GLN A 16 10.916 0.118 1.765 1.00 0.00 C ATOM 247 CD GLN A 16 11.294 -1.295 2.267 1.00 0.00 C ATOM 248 OE1 GLN A 16 10.614 -1.850 3.134 1.00 0.00 O ATOM 249 NE2 GLN A 16 12.350 -1.905 1.731 1.00 0.00 N ATOM 0 H GLN A 16 9.204 2.270 1.871 1.00 0.00 H new ATOM 0 HA GLN A 16 11.826 3.406 2.625 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.665 1.162 2.586 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.252 1.247 3.619 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.833 0.229 1.809 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.204 0.208 0.717 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.902 -1.433 1.015 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.606 -2.844 2.036 1.00 0.00 H new ATOM 258 N TYR A 17 10.906 3.534 -0.129 1.00 0.00 N ATOM 259 CA TYR A 17 11.072 3.776 -1.544 1.00 0.00 C ATOM 260 C TYR A 17 10.881 5.234 -1.834 1.00 0.00 C ATOM 261 O TYR A 17 10.325 5.955 -1.004 1.00 0.00 O ATOM 262 CB TYR A 17 10.077 2.946 -2.362 1.00 0.00 C ATOM 263 CG TYR A 17 10.411 1.501 -2.311 1.00 0.00 C ATOM 264 CD1 TYR A 17 11.604 1.069 -2.829 1.00 0.00 C ATOM 265 CD2 TYR A 17 9.571 0.575 -1.721 1.00 0.00 C ATOM 266 CE1 TYR A 17 11.969 -0.229 -2.770 1.00 0.00 C ATOM 267 CE2 TYR A 17 9.926 -0.751 -1.659 1.00 0.00 C ATOM 268 CZ TYR A 17 11.132 -1.149 -2.185 1.00 0.00 C ATOM 269 OH TYR A 17 11.506 -2.467 -2.119 1.00 0.00 O ATOM 0 H TYR A 17 10.093 4.007 0.266 1.00 0.00 H new ATOM 0 HA TYR A 17 12.081 3.478 -1.829 1.00 0.00 H new ATOM 0 HB2 TYR A 17 9.068 3.102 -1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.081 3.286 -3.398 1.00 0.00 H new ATOM 0 HD1 TYR A 17 12.267 1.783 -3.295 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.628 0.897 -1.305 1.00 0.00 H new ATOM 0 HE1 TYR A 17 12.917 -0.544 -3.181 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.265 -1.472 -1.202 1.00 0.00 H new ATOM 0 HH TYR A 17 10.803 -2.985 -1.674 1.00 0.00 H new ATOM 279 N ARG A 18 11.397 5.685 -2.945 1.00 0.00 N ATOM 280 CA ARG A 18 11.211 7.052 -3.394 1.00 0.00 C ATOM 281 C ARG A 18 10.758 7.009 -4.825 1.00 0.00 C ATOM 282 O ARG A 18 11.520 6.628 -5.713 1.00 0.00 O ATOM 283 CB ARG A 18 12.499 7.935 -3.279 1.00 0.00 C ATOM 284 CG ARG A 18 12.868 8.440 -1.869 1.00 0.00 C ATOM 285 CD ARG A 18 13.331 7.333 -0.944 1.00 0.00 C ATOM 286 NE ARG A 18 13.556 7.796 0.427 1.00 0.00 N ATOM 287 CZ ARG A 18 12.918 7.302 1.496 1.00 0.00 C ATOM 288 NH1 ARG A 18 11.813 6.574 1.339 1.00 0.00 N ATOM 289 NH2 ARG A 18 13.326 7.608 2.712 1.00 0.00 N ATOM 0 H ARG A 18 11.964 5.116 -3.574 1.00 0.00 H new ATOM 0 HA ARG A 18 10.470 7.517 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.341 7.361 -3.666 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.377 8.801 -3.930 1.00 0.00 H new ATOM 0 HG2 ARG A 18 13.656 9.189 -1.952 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.002 8.935 -1.429 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.586 6.537 -0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.254 6.903 -1.333 1.00 0.00 H new ATOM 0 HE ARG A 18 14.239 8.539 0.577 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.451 6.392 0.403 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.329 6.199 2.155 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.130 8.223 2.841 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.838 7.230 3.524 1.00 0.00 H new ATOM 303 N LEU A 19 9.521 7.310 -5.051 1.00 0.00 N ATOM 304 CA LEU A 19 8.989 7.322 -6.392 1.00 0.00 C ATOM 305 C LEU A 19 9.025 8.709 -6.960 1.00 0.00 C ATOM 306 O LEU A 19 9.383 9.662 -6.263 1.00 0.00 O ATOM 307 CB LEU A 19 7.524 6.795 -6.433 1.00 0.00 C ATOM 308 CG LEU A 19 7.353 5.279 -6.445 1.00 0.00 C ATOM 309 CD1 LEU A 19 7.783 4.622 -5.134 1.00 0.00 C ATOM 310 CD2 LEU A 19 5.941 4.885 -6.816 1.00 0.00 C ATOM 0 H LEU A 19 8.848 7.554 -4.324 1.00 0.00 H new ATOM 0 HA LEU A 19 9.615 6.661 -6.991 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.993 7.193 -5.568 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.038 7.201 -7.320 1.00 0.00 H new ATOM 0 HG LEU A 19 8.025 4.902 -7.216 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.638 3.544 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.836 4.836 -4.948 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.182 5.017 -4.315 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.854 3.798 -6.815 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.244 5.305 -6.091 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.706 5.267 -7.809 1.00 0.00 H new ATOM 322 N PRO A 20 8.751 8.854 -8.277 1.00 0.00 N ATOM 323 CA PRO A 20 8.418 10.154 -8.850 1.00 0.00 C ATOM 324 C PRO A 20 7.156 10.650 -8.150 1.00 0.00 C ATOM 325 O PRO A 20 6.912 11.855 -8.004 1.00 0.00 O ATOM 326 CB PRO A 20 8.121 9.841 -10.325 1.00 0.00 C ATOM 327 CG PRO A 20 8.001 8.353 -10.412 1.00 0.00 C ATOM 328 CD PRO A 20 8.851 7.807 -9.313 1.00 0.00 C ATOM 0 HA PRO A 20 9.196 10.910 -8.744 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.201 10.327 -10.650 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.920 10.207 -10.970 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.964 8.038 -10.297 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.338 7.990 -11.383 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.482 6.846 -8.955 1.00 0.00 H new ATOM 0 HD3 PRO A 20 9.881 7.653 -9.635 1.00 0.00 H new ATOM 336 N GLY A 21 6.385 9.675 -7.694 1.00 0.00 N ATOM 337 CA GLY A 21 5.236 9.915 -6.926 1.00 0.00 C ATOM 338 C GLY A 21 4.075 9.120 -7.413 1.00 0.00 C ATOM 339 O GLY A 21 3.659 8.128 -6.805 1.00 0.00 O ATOM 0 H GLY A 21 6.568 8.687 -7.866 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.436 9.667 -5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.991 10.976 -6.959 1.00 0.00 H new ATOM 343 N CYS A 22 3.648 9.466 -8.553 1.00 0.00 N ATOM 344 CA CYS A 22 2.385 9.009 -9.070 1.00 0.00 C ATOM 345 C CYS A 22 2.571 7.907 -10.128 1.00 0.00 C ATOM 346 O CYS A 22 3.667 7.755 -10.688 1.00 0.00 O ATOM 347 CB CYS A 22 1.590 10.221 -9.605 1.00 0.00 C ATOM 348 SG CYS A 22 1.107 11.482 -8.336 1.00 0.00 S ATOM 0 H CYS A 22 4.157 10.085 -9.183 1.00 0.00 H new ATOM 0 HA CYS A 22 1.809 8.550 -8.267 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.186 10.714 -10.373 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.685 9.854 -10.090 1.00 0.00 H new ATOM 353 N PRO A 23 1.509 7.111 -10.417 1.00 0.00 N ATOM 354 CA PRO A 23 1.594 5.979 -11.317 1.00 0.00 C ATOM 355 C PRO A 23 1.312 6.336 -12.755 1.00 0.00 C ATOM 356 O PRO A 23 0.730 7.385 -13.065 1.00 0.00 O ATOM 357 CB PRO A 23 0.482 5.082 -10.818 1.00 0.00 C ATOM 358 CG PRO A 23 -0.595 6.047 -10.470 1.00 0.00 C ATOM 359 CD PRO A 23 0.114 7.256 -9.896 1.00 0.00 C ATOM 0 HA PRO A 23 2.594 5.545 -11.315 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.159 4.376 -11.583 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.793 4.496 -9.954 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.180 6.316 -11.350 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.287 5.618 -9.746 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.345 8.187 -10.227 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.089 7.258 -8.806 1.00 0.00 H new ATOM 367 N ARG A 24 1.748 5.484 -13.630 1.00 0.00 N ATOM 368 CA ARG A 24 1.405 5.605 -15.018 1.00 0.00 C ATOM 369 C ARG A 24 -0.057 5.140 -15.130 1.00 0.00 C ATOM 370 O ARG A 24 -0.859 5.713 -15.875 1.00 0.00 O ATOM 371 CB ARG A 24 2.304 4.715 -15.871 1.00 0.00 C ATOM 372 CG ARG A 24 3.796 4.824 -15.574 1.00 0.00 C ATOM 373 CD ARG A 24 4.382 6.200 -15.839 1.00 0.00 C ATOM 374 NE ARG A 24 5.796 6.225 -15.460 1.00 0.00 N ATOM 375 CZ ARG A 24 6.685 7.167 -15.781 1.00 0.00 C ATOM 376 NH1 ARG A 24 6.327 8.227 -16.505 1.00 0.00 N ATOM 377 NH2 ARG A 24 7.937 7.041 -15.369 1.00 0.00 N ATOM 0 H ARG A 24 2.348 4.689 -13.408 1.00 0.00 H new ATOM 0 HA ARG A 24 1.534 6.628 -15.372 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.997 3.678 -15.734 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.140 4.960 -16.920 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.968 4.563 -14.530 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.330 4.091 -16.178 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.276 6.452 -16.894 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.832 6.953 -15.274 1.00 0.00 H new ATOM 0 HE ARG A 24 6.135 5.446 -14.895 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.362 8.326 -16.821 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.018 8.939 -16.743 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.212 6.231 -14.813 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.627 7.754 -15.607 1.00 0.00 H new ATOM 391 N HIS A 25 -0.379 4.088 -14.325 1.00 0.00 N ATOM 392 CA HIS A 25 -1.748 3.535 -14.162 1.00 0.00 C ATOM 393 C HIS A 25 -1.712 2.278 -13.266 1.00 0.00 C ATOM 394 O HIS A 25 -2.689 1.957 -12.621 1.00 0.00 O ATOM 395 CB HIS A 25 -2.412 3.179 -15.515 1.00 0.00 C ATOM 396 CG HIS A 25 -3.877 2.799 -15.403 1.00 0.00 C ATOM 397 ND1 HIS A 25 -4.892 3.724 -15.397 1.00 0.00 N ATOM 398 CD2 HIS A 25 -4.478 1.595 -15.278 1.00 0.00 C ATOM 399 CE1 HIS A 25 -6.047 3.106 -15.270 1.00 0.00 C ATOM 400 NE2 HIS A 25 -5.824 1.816 -15.197 1.00 0.00 N ATOM 0 H HIS A 25 0.317 3.596 -13.765 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.348 4.315 -13.694 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -2.319 4.031 -16.189 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -1.866 2.352 -15.969 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -3.985 0.635 -15.248 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.016 3.582 -15.232 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.539 1.095 -15.096 1.00 0.00 H new ATOM 409 N PHE A 26 -0.573 1.583 -13.282 1.00 0.00 N ATOM 410 CA PHE A 26 -0.355 0.315 -12.539 1.00 0.00 C ATOM 411 C PHE A 26 -0.884 0.309 -11.090 1.00 0.00 C ATOM 412 O PHE A 26 -0.587 1.220 -10.286 1.00 0.00 O ATOM 413 CB PHE A 26 1.149 -0.082 -12.561 1.00 0.00 C ATOM 414 CG PHE A 26 2.104 0.895 -11.882 1.00 0.00 C ATOM 415 CD1 PHE A 26 2.625 1.983 -12.568 1.00 0.00 C ATOM 416 CD2 PHE A 26 2.479 0.710 -10.556 1.00 0.00 C ATOM 417 CE1 PHE A 26 3.494 2.863 -11.944 1.00 0.00 C ATOM 418 CE2 PHE A 26 3.342 1.582 -9.931 1.00 0.00 C ATOM 419 CZ PHE A 26 3.852 2.661 -10.624 1.00 0.00 C ATOM 0 H PHE A 26 0.244 1.880 -13.816 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.951 -0.427 -13.070 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.255 -1.056 -12.083 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.459 -0.201 -13.599 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.350 2.145 -13.600 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.086 -0.133 -10.006 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.892 3.707 -12.489 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.619 1.422 -8.900 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.529 3.346 -10.136 1.00 0.00 H new ATOM 429 N ASN A 27 -1.658 -0.723 -10.762 1.00 0.00 N ATOM 430 CA ASN A 27 -2.168 -0.925 -9.420 1.00 0.00 C ATOM 431 C ASN A 27 -1.885 -2.398 -8.992 1.00 0.00 C ATOM 432 O ASN A 27 -2.726 -3.275 -9.169 1.00 0.00 O ATOM 433 CB ASN A 27 -3.756 -0.564 -9.276 1.00 0.00 C ATOM 434 CG ASN A 27 -4.095 0.915 -9.466 1.00 0.00 C ATOM 435 OD1 ASN A 27 -5.186 1.252 -9.914 1.00 0.00 O ATOM 436 ND2 ASN A 27 -3.176 1.800 -9.166 1.00 0.00 N ATOM 0 H ASN A 27 -1.947 -1.442 -11.426 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.650 -0.234 -8.754 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.315 -1.148 -10.007 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.098 -0.877 -8.290 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.361 2.794 -9.304 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.276 1.495 -8.795 1.00 0.00 H new ATOM 443 N PRO A 28 -0.638 -2.678 -8.550 1.00 0.00 N ATOM 444 CA PRO A 28 -0.231 -3.993 -8.010 1.00 0.00 C ATOM 445 C PRO A 28 -1.038 -4.538 -6.836 1.00 0.00 C ATOM 446 O PRO A 28 -1.535 -5.632 -6.909 1.00 0.00 O ATOM 447 CB PRO A 28 1.218 -3.800 -7.578 1.00 0.00 C ATOM 448 CG PRO A 28 1.714 -2.667 -8.413 1.00 0.00 C ATOM 449 CD PRO A 28 0.515 -1.791 -8.723 1.00 0.00 C ATOM 0 HA PRO A 28 -0.396 -4.738 -8.788 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.287 -3.569 -6.515 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.805 -4.703 -7.746 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.479 -2.101 -7.881 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.171 -3.035 -9.331 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.463 -0.936 -8.049 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.563 -1.395 -9.738 1.00 0.00 H new ATOM 457 N VAL A 29 -1.251 -3.757 -5.829 1.00 0.00 N ATOM 458 CA VAL A 29 -1.774 -4.280 -4.573 1.00 0.00 C ATOM 459 C VAL A 29 -3.236 -3.991 -4.373 1.00 0.00 C ATOM 460 O VAL A 29 -3.849 -3.203 -5.095 1.00 0.00 O ATOM 461 CB VAL A 29 -0.948 -3.819 -3.346 1.00 0.00 C ATOM 462 CG1 VAL A 29 0.476 -4.385 -3.420 1.00 0.00 C ATOM 463 CG2 VAL A 29 -0.928 -2.302 -3.215 1.00 0.00 C ATOM 0 H VAL A 29 -1.077 -2.752 -5.834 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.672 -5.362 -4.654 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.432 -4.210 -2.451 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.045 -4.053 -2.552 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.434 -5.474 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.962 -4.030 -4.329 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.339 -2.020 -2.343 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.484 -1.865 -4.110 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.947 -1.933 -3.099 1.00 0.00 H new ATOM 473 N CYS A 30 -3.782 -4.621 -3.396 1.00 0.00 N ATOM 474 CA CYS A 30 -5.177 -4.663 -3.208 1.00 0.00 C ATOM 475 C CYS A 30 -5.581 -3.908 -1.984 1.00 0.00 C ATOM 476 O CYS A 30 -5.012 -4.058 -0.948 1.00 0.00 O ATOM 477 CB CYS A 30 -5.609 -6.120 -3.124 1.00 0.00 C ATOM 478 SG CYS A 30 -5.177 -7.082 -4.600 1.00 0.00 S ATOM 0 H CYS A 30 -3.253 -5.133 -2.690 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.673 -4.183 -4.051 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.146 -6.579 -2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.688 -6.164 -2.973 1.00 0.00 H new ATOM 483 N GLY A 31 -6.535 -3.104 -2.147 1.00 0.00 N ATOM 484 CA GLY A 31 -7.078 -2.276 -1.110 1.00 0.00 C ATOM 485 C GLY A 31 -7.922 -2.958 -0.041 1.00 0.00 C ATOM 486 O GLY A 31 -9.024 -3.413 -0.328 1.00 0.00 O ATOM 0 H GLY A 31 -7.001 -2.979 -3.046 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.250 -1.770 -0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.688 -1.504 -1.579 1.00 0.00 H new ATOM 490 N SER A 32 -7.421 -3.011 1.223 1.00 0.00 N ATOM 491 CA SER A 32 -8.260 -3.496 2.325 1.00 0.00 C ATOM 492 C SER A 32 -8.993 -2.284 2.863 1.00 0.00 C ATOM 493 O SER A 32 -9.963 -2.383 3.609 1.00 0.00 O ATOM 494 CB SER A 32 -7.432 -4.139 3.454 1.00 0.00 C ATOM 495 OG SER A 32 -8.264 -4.693 4.471 1.00 0.00 O ATOM 0 H SER A 32 -6.476 -2.733 1.487 1.00 0.00 H new ATOM 0 HA SER A 32 -8.937 -4.268 1.960 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.796 -4.921 3.039 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.772 -3.391 3.892 1.00 0.00 H new ATOM 0 HG SER A 32 -8.060 -5.646 4.578 1.00 0.00 H new ATOM 501 N ASP A 33 -8.486 -1.125 2.456 1.00 0.00 N ATOM 502 CA ASP A 33 -9.043 0.167 2.792 1.00 0.00 C ATOM 503 C ASP A 33 -9.786 0.735 1.577 1.00 0.00 C ATOM 504 O ASP A 33 -9.900 1.952 1.400 1.00 0.00 O ATOM 505 CB ASP A 33 -7.926 1.119 3.267 1.00 0.00 C ATOM 506 CG ASP A 33 -7.358 0.737 4.633 1.00 0.00 C ATOM 507 OD1 ASP A 33 -7.902 1.177 5.657 1.00 0.00 O ATOM 508 OD2 ASP A 33 -6.354 -0.004 4.713 1.00 0.00 O ATOM 0 H ASP A 33 -7.655 -1.064 1.868 1.00 0.00 H new ATOM 0 HA ASP A 33 -9.756 0.059 3.610 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.121 1.121 2.532 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.317 2.135 3.314 1.00 0.00 H new ATOM 513 N MET A 34 -10.290 -0.190 0.750 1.00 0.00 N ATOM 514 CA MET A 34 -11.131 0.103 -0.430 1.00 0.00 C ATOM 515 C MET A 34 -10.440 0.956 -1.513 1.00 0.00 C ATOM 516 O MET A 34 -10.627 2.173 -1.561 1.00 0.00 O ATOM 517 CB MET A 34 -12.503 0.688 -0.003 1.00 0.00 C ATOM 518 CG MET A 34 -13.425 1.132 -1.141 1.00 0.00 C ATOM 519 SD MET A 34 -13.811 -0.177 -2.313 1.00 0.00 S ATOM 520 CE MET A 34 -14.920 0.715 -3.400 1.00 0.00 C ATOM 0 H MET A 34 -10.124 -1.188 0.881 1.00 0.00 H new ATOM 0 HA MET A 34 -11.305 -0.857 -0.917 1.00 0.00 H new ATOM 0 HB2 MET A 34 -13.026 -0.061 0.591 1.00 0.00 H new ATOM 0 HB3 MET A 34 -12.324 1.543 0.648 1.00 0.00 H new ATOM 0 HG2 MET A 34 -14.354 1.513 -0.716 1.00 0.00 H new ATOM 0 HG3 MET A 34 -12.956 1.959 -1.675 1.00 0.00 H new ATOM 0 HE1 MET A 34 -15.262 0.052 -4.195 1.00 0.00 H new ATOM 0 HE2 MET A 34 -15.778 1.072 -2.831 1.00 0.00 H new ATOM 0 HE3 MET A 34 -14.396 1.565 -3.837 1.00 0.00 H new ATOM 530 N SER A 35 -9.551 0.292 -2.274 1.00 0.00 N ATOM 531 CA SER A 35 -8.830 0.801 -3.486 1.00 0.00 C ATOM 532 C SER A 35 -7.745 -0.184 -3.936 1.00 0.00 C ATOM 533 O SER A 35 -6.884 -0.478 -3.205 1.00 0.00 O ATOM 534 CB SER A 35 -8.164 2.196 -3.318 1.00 0.00 C ATOM 535 OG SER A 35 -9.107 3.248 -3.316 1.00 0.00 O ATOM 0 H SER A 35 -9.292 -0.671 -2.059 1.00 0.00 H new ATOM 0 HA SER A 35 -9.617 0.903 -4.234 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.600 2.216 -2.386 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.450 2.354 -4.126 1.00 0.00 H new ATOM 0 HG SER A 35 -9.918 2.959 -2.848 1.00 0.00 H new ATOM 541 N THR A 36 -7.846 -0.719 -5.078 1.00 0.00 N ATOM 542 CA THR A 36 -6.724 -1.447 -5.661 1.00 0.00 C ATOM 543 C THR A 36 -5.683 -0.371 -6.118 1.00 0.00 C ATOM 544 O THR A 36 -6.017 0.599 -6.812 1.00 0.00 O ATOM 545 CB THR A 36 -7.191 -2.392 -6.840 1.00 0.00 C ATOM 546 OG1 THR A 36 -6.143 -3.290 -7.254 1.00 0.00 O ATOM 547 CG2 THR A 36 -7.689 -1.609 -8.048 1.00 0.00 C ATOM 0 H THR A 36 -8.684 -0.686 -5.658 1.00 0.00 H new ATOM 0 HA THR A 36 -6.269 -2.119 -4.933 1.00 0.00 H new ATOM 0 HB THR A 36 -8.021 -2.975 -6.440 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.426 -3.286 -6.586 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.998 -2.303 -8.830 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.538 -0.990 -7.756 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.888 -0.972 -8.424 1.00 0.00 H new ATOM 555 N TYR A 37 -4.479 -0.490 -5.607 1.00 0.00 N ATOM 556 CA TYR A 37 -3.450 0.542 -5.722 1.00 0.00 C ATOM 557 C TYR A 37 -2.038 -0.007 -5.692 1.00 0.00 C ATOM 558 O TYR A 37 -1.853 -1.173 -5.858 1.00 0.00 O ATOM 559 CB TYR A 37 -3.618 1.628 -4.637 1.00 0.00 C ATOM 560 CG TYR A 37 -4.113 1.236 -3.299 1.00 0.00 C ATOM 561 CD1 TYR A 37 -3.991 -0.042 -2.781 1.00 0.00 C ATOM 562 CD2 TYR A 37 -4.733 2.189 -2.550 1.00 0.00 C ATOM 563 CE1 TYR A 37 -4.489 -0.339 -1.542 1.00 0.00 C ATOM 564 CE2 TYR A 37 -5.236 1.919 -1.335 1.00 0.00 C ATOM 565 CZ TYR A 37 -5.122 0.651 -0.812 1.00 0.00 C ATOM 566 OH TYR A 37 -5.676 0.363 0.418 1.00 0.00 O ATOM 0 H TYR A 37 -4.173 -1.315 -5.091 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.596 0.990 -6.705 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.650 2.110 -4.501 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.298 2.384 -5.031 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.499 -0.810 -3.359 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.823 3.190 -2.944 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.389 -1.336 -1.138 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.729 2.695 -0.769 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.596 0.700 0.449 1.00 0.00 H new ATOM 576 N ALA A 38 -1.056 0.923 -5.622 1.00 0.00 N ATOM 577 CA ALA A 38 0.392 0.703 -5.294 1.00 0.00 C ATOM 578 C ALA A 38 1.221 1.746 -5.977 1.00 0.00 C ATOM 579 O ALA A 38 1.410 1.681 -7.189 1.00 0.00 O ATOM 580 CB ALA A 38 0.998 -0.686 -5.636 1.00 0.00 C ATOM 0 H ALA A 38 -1.254 1.907 -5.802 1.00 0.00 H new ATOM 0 HA ALA A 38 0.418 0.765 -4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.049 -0.706 -5.346 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.457 -1.462 -5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.914 -0.866 -6.708 1.00 0.00 H new ATOM 586 N ASN A 39 1.605 2.745 -5.214 1.00 0.00 N ATOM 587 CA ASN A 39 2.538 3.806 -5.613 1.00 0.00 C ATOM 588 C ASN A 39 2.503 4.884 -4.589 1.00 0.00 C ATOM 589 O ASN A 39 1.726 4.795 -3.647 1.00 0.00 O ATOM 590 CB ASN A 39 2.365 4.390 -7.046 1.00 0.00 C ATOM 591 CG ASN A 39 1.040 5.039 -7.266 1.00 0.00 C ATOM 592 OD1 ASN A 39 0.860 6.192 -6.971 1.00 0.00 O ATOM 593 ND2 ASN A 39 0.098 4.307 -7.801 1.00 0.00 N ATOM 0 H ASN A 39 1.269 2.856 -4.257 1.00 0.00 H new ATOM 0 HA ASN A 39 3.516 3.327 -5.664 1.00 0.00 H new ATOM 0 HB2 ASN A 39 3.154 5.120 -7.230 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.494 3.590 -7.774 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.822 4.710 -7.980 1.00 0.00 H new ATOM 0 HD22 ASN A 39 0.283 3.333 -8.040 1.00 0.00 H new ATOM 600 N GLU A 40 3.272 5.919 -4.791 1.00 0.00 N ATOM 601 CA GLU A 40 3.451 6.937 -3.793 1.00 0.00 C ATOM 602 C GLU A 40 2.313 7.984 -3.853 1.00 0.00 C ATOM 603 O GLU A 40 2.227 8.877 -3.022 1.00 0.00 O ATOM 604 CB GLU A 40 4.858 7.540 -3.932 1.00 0.00 C ATOM 605 CG GLU A 40 5.335 8.380 -2.766 1.00 0.00 C ATOM 606 CD GLU A 40 6.773 8.822 -2.930 1.00 0.00 C ATOM 607 OE1 GLU A 40 7.698 7.981 -2.767 1.00 0.00 O ATOM 608 OE2 GLU A 40 7.004 10.004 -3.201 1.00 0.00 O ATOM 0 H GLU A 40 3.793 6.080 -5.653 1.00 0.00 H new ATOM 0 HA GLU A 40 3.384 6.501 -2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.568 6.727 -4.083 1.00 0.00 H new ATOM 0 HB3 GLU A 40 4.882 8.155 -4.832 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.696 9.258 -2.667 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.236 7.808 -1.844 1.00 0.00 H new ATOM 615 N CYS A 41 1.400 7.799 -4.791 1.00 0.00 N ATOM 616 CA CYS A 41 0.230 8.659 -4.897 1.00 0.00 C ATOM 617 C CYS A 41 -1.003 7.844 -4.660 1.00 0.00 C ATOM 618 O CYS A 41 -2.045 8.372 -4.295 1.00 0.00 O ATOM 619 CB CYS A 41 0.115 9.457 -6.212 1.00 0.00 C ATOM 620 SG CYS A 41 1.473 10.649 -6.498 1.00 0.00 S ATOM 0 H CYS A 41 1.445 7.060 -5.492 1.00 0.00 H new ATOM 0 HA CYS A 41 0.347 9.423 -4.128 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.082 8.756 -7.046 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.832 9.997 -6.213 1.00 0.00 H new ATOM 625 N THR A 42 -0.908 6.541 -4.860 1.00 0.00 N ATOM 626 CA THR A 42 -1.997 5.735 -4.494 1.00 0.00 C ATOM 627 C THR A 42 -1.846 5.289 -3.080 1.00 0.00 C ATOM 628 O THR A 42 -2.627 5.678 -2.269 1.00 0.00 O ATOM 629 CB THR A 42 -2.295 4.562 -5.395 1.00 0.00 C ATOM 630 OG1 THR A 42 -1.153 3.734 -5.532 1.00 0.00 O ATOM 631 CG2 THR A 42 -2.808 5.023 -6.743 1.00 0.00 C ATOM 0 H THR A 42 -0.106 6.056 -5.262 1.00 0.00 H new ATOM 0 HA THR A 42 -2.869 6.379 -4.610 1.00 0.00 H new ATOM 0 HB THR A 42 -3.085 3.971 -4.932 1.00 0.00 H new ATOM 0 HG1 THR A 42 -0.368 4.198 -5.173 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.014 4.156 -7.370 1.00 0.00 H new ATOM 0 HG22 THR A 42 -3.724 5.598 -6.607 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.056 5.648 -7.224 1.00 0.00 H new ATOM 639 N LEU A 43 -0.780 4.538 -2.730 1.00 0.00 N ATOM 640 CA LEU A 43 -0.745 4.143 -1.315 1.00 0.00 C ATOM 641 C LEU A 43 -0.100 5.081 -0.541 1.00 0.00 C ATOM 642 O LEU A 43 -0.592 5.458 0.361 1.00 0.00 O ATOM 643 CB LEU A 43 -0.061 2.896 -0.911 1.00 0.00 C ATOM 644 CG LEU A 43 -0.692 1.654 -1.296 1.00 0.00 C ATOM 645 CD1 LEU A 43 0.270 0.505 -1.130 1.00 0.00 C ATOM 646 CD2 LEU A 43 -1.903 1.447 -0.449 1.00 0.00 C ATOM 0 H LEU A 43 -0.017 4.225 -3.329 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.817 4.017 -1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.946 2.910 -1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.044 2.902 0.174 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.984 1.700 -2.345 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.219 -0.424 -1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.145 0.669 -1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.580 0.438 -0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.388 0.512 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.610 1.403 0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.597 2.275 -0.597 1.00 0.00 H new ATOM 658 N CYS A 44 1.049 5.423 -0.885 1.00 0.00 N ATOM 659 CA CYS A 44 1.840 6.181 0.033 1.00 0.00 C ATOM 660 C CYS A 44 1.272 7.574 0.285 1.00 0.00 C ATOM 661 O CYS A 44 1.430 8.125 1.368 1.00 0.00 O ATOM 662 CB CYS A 44 3.276 6.109 -0.352 1.00 0.00 C ATOM 663 SG CYS A 44 3.659 4.548 -1.164 1.00 0.00 S ATOM 0 H CYS A 44 1.489 5.208 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 44 1.788 5.730 1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.518 6.937 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.899 6.222 0.535 1.00 0.00 H new ATOM 668 N MET A 45 0.531 8.079 -0.675 1.00 0.00 N ATOM 669 CA MET A 45 -0.257 9.255 -0.456 1.00 0.00 C ATOM 670 C MET A 45 -1.351 8.868 0.550 1.00 0.00 C ATOM 671 O MET A 45 -1.414 9.424 1.648 1.00 0.00 O ATOM 672 CB MET A 45 -0.840 9.733 -1.781 1.00 0.00 C ATOM 673 CG MET A 45 -1.722 10.963 -1.719 1.00 0.00 C ATOM 674 SD MET A 45 -0.863 12.397 -1.040 1.00 0.00 S ATOM 675 CE MET A 45 -2.189 13.609 -1.038 1.00 0.00 C ATOM 0 H MET A 45 0.462 7.688 -1.614 1.00 0.00 H new ATOM 0 HA MET A 45 0.334 10.079 -0.058 1.00 0.00 H new ATOM 0 HB2 MET A 45 -0.016 9.937 -2.464 1.00 0.00 H new ATOM 0 HB3 MET A 45 -1.419 8.918 -2.214 1.00 0.00 H new ATOM 0 HG2 MET A 45 -2.081 11.199 -2.721 1.00 0.00 H new ATOM 0 HG3 MET A 45 -2.599 10.747 -1.109 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.817 14.555 -0.644 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.549 13.756 -2.056 1.00 0.00 H new ATOM 0 HE3 MET A 45 -3.007 13.252 -0.412 1.00 0.00 H new ATOM 685 N LYS A 46 -2.145 7.828 0.195 1.00 0.00 N ATOM 686 CA LYS A 46 -3.168 7.253 1.055 1.00 0.00 C ATOM 687 C LYS A 46 -2.652 6.917 2.424 1.00 0.00 C ATOM 688 O LYS A 46 -3.302 7.210 3.416 1.00 0.00 O ATOM 689 CB LYS A 46 -3.634 5.920 0.502 1.00 0.00 C ATOM 690 CG LYS A 46 -5.069 5.810 0.054 1.00 0.00 C ATOM 691 CD LYS A 46 -5.340 6.537 -1.248 1.00 0.00 C ATOM 692 CE LYS A 46 -6.705 6.173 -1.820 1.00 0.00 C ATOM 693 NZ LYS A 46 -6.934 6.801 -3.142 1.00 0.00 N ATOM 0 H LYS A 46 -2.079 7.370 -0.714 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.955 8.006 1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.998 5.668 -0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.462 5.162 1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.328 4.758 -0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.718 6.213 0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.290 7.613 -1.082 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.564 6.290 -1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.782 5.090 -1.914 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.485 6.489 -1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.873 6.529 -3.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.885 7.836 -3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.205 6.480 -3.810 1.00 0.00 H new ATOM 707 N ILE A 47 -1.507 6.303 2.479 1.00 0.00 N ATOM 708 CA ILE A 47 -1.131 5.668 3.621 1.00 0.00 C ATOM 709 C ILE A 47 -0.737 6.652 4.721 1.00 0.00 C ATOM 710 O ILE A 47 -1.001 6.426 5.908 1.00 0.00 O ATOM 711 CB ILE A 47 -0.078 4.537 3.418 1.00 0.00 C ATOM 712 CG1 ILE A 47 -0.206 3.544 4.561 1.00 0.00 C ATOM 713 CG2 ILE A 47 1.353 5.099 3.377 1.00 0.00 C ATOM 714 CD1 ILE A 47 0.709 2.343 4.455 1.00 0.00 C ATOM 0 H ILE A 47 -0.836 6.251 1.712 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.024 5.144 3.961 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.268 4.048 2.462 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.000 4.060 5.499 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.238 3.196 4.609 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.061 4.282 3.234 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.443 5.805 2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 47 1.571 5.608 4.316 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.551 1.688 5.312 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.490 1.798 3.537 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.747 2.676 4.440 1.00 0.00 H new ATOM 726 N ARG A 48 -0.102 7.751 4.301 1.00 0.00 N ATOM 727 CA ARG A 48 0.337 8.775 5.223 1.00 0.00 C ATOM 728 C ARG A 48 -0.867 9.469 5.794 1.00 0.00 C ATOM 729 O ARG A 48 -0.913 9.737 6.997 1.00 0.00 O ATOM 730 CB ARG A 48 1.278 9.760 4.523 1.00 0.00 C ATOM 731 CG ARG A 48 2.573 9.110 4.047 1.00 0.00 C ATOM 732 CD ARG A 48 3.406 10.048 3.189 1.00 0.00 C ATOM 733 NE ARG A 48 3.871 11.223 3.924 1.00 0.00 N ATOM 734 CZ ARG A 48 4.442 12.298 3.367 1.00 0.00 C ATOM 735 NH1 ARG A 48 4.539 12.394 2.046 1.00 0.00 N ATOM 736 NH2 ARG A 48 4.901 13.280 4.138 1.00 0.00 N ATOM 0 H ARG A 48 0.115 7.944 3.323 1.00 0.00 H new ATOM 0 HA ARG A 48 0.898 8.321 6.040 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.764 10.201 3.669 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.517 10.575 5.207 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.158 8.795 4.911 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.338 8.211 3.477 1.00 0.00 H new ATOM 0 HD2 ARG A 48 4.267 9.506 2.796 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.815 10.371 2.332 1.00 0.00 H new ATOM 0 HE ARG A 48 3.751 11.224 4.937 1.00 0.00 H new ATOM 0 HH11 ARG A 48 4.178 11.647 1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 48 4.975 13.215 1.625 1.00 0.00 H new ATOM 0 HH21 ARG A 48 4.818 13.213 5.152 1.00 0.00 H new ATOM 0 HH22 ARG A 48 5.336 14.100 3.715 1.00 0.00 H new ATOM 750 N GLU A 49 -1.874 9.688 4.933 1.00 0.00 N ATOM 751 CA GLU A 49 -3.192 10.263 5.340 1.00 0.00 C ATOM 752 C GLU A 49 -4.020 10.569 4.118 1.00 0.00 C ATOM 753 O GLU A 49 -4.981 11.359 4.170 1.00 0.00 O ATOM 754 CB GLU A 49 -3.022 11.547 6.152 1.00 0.00 C ATOM 755 CG GLU A 49 -2.265 12.645 5.395 1.00 0.00 C ATOM 756 CD GLU A 49 -1.981 13.855 6.230 1.00 0.00 C ATOM 757 OE1 GLU A 49 -2.906 14.647 6.495 1.00 0.00 O ATOM 758 OE2 GLU A 49 -0.821 14.059 6.621 1.00 0.00 O ATOM 0 H GLU A 49 -1.811 9.477 3.937 1.00 0.00 H new ATOM 0 HA GLU A 49 -3.692 9.521 5.962 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.005 11.922 6.436 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.489 11.318 7.075 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.324 12.238 5.026 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.848 12.943 4.523 1.00 0.00 H new ATOM 765 N GLY A 50 -3.702 9.924 3.035 1.00 0.00 N ATOM 766 CA GLY A 50 -4.476 10.125 1.860 1.00 0.00 C ATOM 767 C GLY A 50 -5.767 9.430 2.067 1.00 0.00 C ATOM 768 O GLY A 50 -6.810 9.867 1.576 1.00 0.00 O ATOM 0 H GLY A 50 -2.926 9.268 2.946 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.635 11.188 1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.960 9.728 0.986 1.00 0.00 H new ATOM 772 N GLY A 51 -5.713 8.332 2.831 1.00 0.00 N ATOM 773 CA GLY A 51 -6.922 7.725 3.198 1.00 0.00 C ATOM 774 C GLY A 51 -6.994 7.389 4.665 1.00 0.00 C ATOM 775 O GLY A 51 -7.765 7.983 5.421 1.00 0.00 O ATOM 0 H GLY A 51 -4.863 7.887 3.178 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -7.747 8.390 2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.055 6.813 2.616 1.00 0.00 H new ATOM 779 N HIS A 52 -6.192 6.452 5.052 1.00 0.00 N ATOM 780 CA HIS A 52 -6.322 5.786 6.296 1.00 0.00 C ATOM 781 C HIS A 52 -4.937 5.242 6.540 1.00 0.00 C ATOM 782 O HIS A 52 -4.022 5.569 5.782 1.00 0.00 O ATOM 783 CB HIS A 52 -7.353 4.653 6.091 1.00 0.00 C ATOM 784 CG HIS A 52 -8.094 4.180 7.309 1.00 0.00 C ATOM 785 ND1 HIS A 52 -8.608 2.918 7.406 1.00 0.00 N ATOM 786 CD2 HIS A 52 -8.494 4.830 8.423 1.00 0.00 C ATOM 787 CE1 HIS A 52 -9.298 2.800 8.515 1.00 0.00 C ATOM 788 NE2 HIS A 52 -9.244 3.949 9.161 1.00 0.00 N ATOM 0 H HIS A 52 -5.406 6.123 4.491 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.660 6.400 7.131 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -8.086 4.990 5.358 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.836 3.798 5.655 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -8.475 2.177 6.718 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.266 5.853 8.684 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.821 1.914 8.843 1.00 0.00 H new ATOM 797 N ASN A 53 -4.754 4.445 7.530 1.00 0.00 N ATOM 798 CA ASN A 53 -3.536 3.663 7.590 1.00 0.00 C ATOM 799 C ASN A 53 -3.770 2.427 6.754 1.00 0.00 C ATOM 800 O ASN A 53 -4.378 1.466 7.220 1.00 0.00 O ATOM 801 CB ASN A 53 -3.111 3.239 9.006 1.00 0.00 C ATOM 802 CG ASN A 53 -2.388 4.314 9.853 1.00 0.00 C ATOM 803 OD1 ASN A 53 -1.570 3.957 10.704 1.00 0.00 O ATOM 804 ND2 ASN A 53 -2.635 5.613 9.639 1.00 0.00 N ATOM 0 H ASN A 53 -5.406 4.306 8.302 1.00 0.00 H new ATOM 0 HA ASN A 53 -2.723 4.289 7.222 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.000 2.916 9.548 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -2.456 2.372 8.922 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -2.144 6.322 10.183 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -3.314 5.893 8.932 1.00 0.00 H new ATOM 811 N ILE A 54 -3.378 2.503 5.505 1.00 0.00 N ATOM 812 CA ILE A 54 -3.574 1.423 4.549 1.00 0.00 C ATOM 813 C ILE A 54 -2.969 0.116 4.954 1.00 0.00 C ATOM 814 O ILE A 54 -1.820 0.028 5.403 1.00 0.00 O ATOM 815 CB ILE A 54 -3.181 1.774 3.070 1.00 0.00 C ATOM 816 CG1 ILE A 54 -4.238 2.667 2.360 1.00 0.00 C ATOM 817 CG2 ILE A 54 -3.071 0.482 2.286 1.00 0.00 C ATOM 818 CD1 ILE A 54 -4.737 3.868 3.121 1.00 0.00 C ATOM 0 H ILE A 54 -2.909 3.320 5.113 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.657 1.297 4.569 1.00 0.00 H new ATOM 0 HB ILE A 54 -2.241 2.324 3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.811 3.015 1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -5.096 2.043 2.110 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -2.798 0.705 1.254 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.306 -0.152 2.735 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -4.029 -0.037 2.304 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.468 4.404 2.516 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.205 3.542 4.050 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -3.900 4.528 3.349 1.00 0.00 H new ATOM 830 N LYS A 55 -3.776 -0.881 4.819 1.00 0.00 N ATOM 831 CA LYS A 55 -3.384 -2.190 4.915 1.00 0.00 C ATOM 832 C LYS A 55 -3.872 -2.747 3.615 1.00 0.00 C ATOM 833 O LYS A 55 -5.027 -2.537 3.252 1.00 0.00 O ATOM 834 CB LYS A 55 -4.019 -2.851 6.162 1.00 0.00 C ATOM 835 CG LYS A 55 -5.544 -2.863 6.202 1.00 0.00 C ATOM 836 CD LYS A 55 -6.077 -2.812 7.620 1.00 0.00 C ATOM 837 CE LYS A 55 -5.834 -1.440 8.250 1.00 0.00 C ATOM 838 NZ LYS A 55 -6.505 -0.355 7.495 1.00 0.00 N ATOM 0 H LYS A 55 -4.772 -0.767 4.630 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.315 -2.353 5.054 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.664 -3.880 6.225 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.655 -2.333 7.050 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.928 -2.012 5.640 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.912 -3.763 5.709 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -7.145 -3.031 7.619 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.594 -3.582 8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.196 -1.444 9.278 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.762 -1.244 8.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.806 0.368 7.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.939 -0.747 6.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.242 0.076 8.088 1.00 0.00 H new ATOM 852 N ILE A 56 -3.012 -3.278 2.821 1.00 0.00 N ATOM 853 CA ILE A 56 -3.487 -3.811 1.621 1.00 0.00 C ATOM 854 C ILE A 56 -4.137 -5.140 1.937 1.00 0.00 C ATOM 855 O ILE A 56 -3.677 -5.853 2.834 1.00 0.00 O ATOM 856 CB ILE A 56 -2.409 -4.004 0.569 1.00 0.00 C ATOM 857 CG1 ILE A 56 -1.293 -4.912 1.037 1.00 0.00 C ATOM 858 CG2 ILE A 56 -1.898 -2.670 0.056 1.00 0.00 C ATOM 859 CD1 ILE A 56 -0.169 -4.979 0.063 1.00 0.00 C ATOM 0 H ILE A 56 -2.007 -3.349 2.983 1.00 0.00 H new ATOM 0 HA ILE A 56 -4.194 -3.100 1.193 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.871 -4.519 -0.273 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -0.918 -4.557 1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.688 -5.914 1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.127 -2.840 -0.696 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -2.722 -2.112 -0.389 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.478 -2.099 0.884 1.00 0.00 H new ATOM 0 HD11 ILE A 56 0.605 -5.643 0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -0.536 -5.361 -0.890 1.00 0.00 H new ATOM 0 HD13 ILE A 56 0.247 -3.982 -0.081 1.00 0.00 H new ATOM 871 N ILE A 57 -5.196 -5.460 1.263 1.00 0.00 N ATOM 872 CA ILE A 57 -5.880 -6.699 1.524 1.00 0.00 C ATOM 873 C ILE A 57 -5.057 -7.801 0.958 1.00 0.00 C ATOM 874 O ILE A 57 -4.851 -8.834 1.561 1.00 0.00 O ATOM 875 CB ILE A 57 -7.352 -6.699 0.981 1.00 0.00 C ATOM 876 CG1 ILE A 57 -8.123 -7.922 1.388 1.00 0.00 C ATOM 877 CG2 ILE A 57 -7.456 -6.476 -0.507 1.00 0.00 C ATOM 878 CD1 ILE A 57 -9.565 -7.955 0.905 1.00 0.00 C ATOM 0 H ILE A 57 -5.610 -4.886 0.528 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.987 -6.841 2.599 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.813 -5.835 1.460 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.607 -8.803 1.008 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -8.117 -7.993 2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -8.505 -6.490 -0.805 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -7.019 -5.510 -0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.920 -7.267 -1.032 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -10.042 -8.874 1.246 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -10.103 -7.096 1.306 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -9.585 -7.919 -0.184 1.00 0.00 H new ATOM 890 N ARG A 58 -4.526 -7.512 -0.166 1.00 0.00 N ATOM 891 CA ARG A 58 -3.638 -8.372 -0.825 1.00 0.00 C ATOM 892 C ARG A 58 -2.371 -7.764 -1.247 1.00 0.00 C ATOM 893 O ARG A 58 -2.326 -6.679 -1.843 1.00 0.00 O ATOM 894 CB ARG A 58 -4.231 -9.412 -1.770 1.00 0.00 C ATOM 895 CG ARG A 58 -4.905 -10.567 -1.051 1.00 0.00 C ATOM 896 CD ARG A 58 -3.923 -11.289 -0.123 1.00 0.00 C ATOM 897 NE ARG A 58 -2.803 -11.895 -0.856 1.00 0.00 N ATOM 898 CZ ARG A 58 -1.810 -12.592 -0.295 1.00 0.00 C ATOM 899 NH1 ARG A 58 -1.842 -12.883 1.008 1.00 0.00 N ATOM 900 NH2 ARG A 58 -0.807 -13.026 -1.039 1.00 0.00 N ATOM 0 H ARG A 58 -4.706 -6.641 -0.665 1.00 0.00 H new ATOM 0 HA ARG A 58 -3.339 -9.023 -0.004 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.957 -8.927 -2.422 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -3.440 -9.804 -2.409 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -5.750 -10.195 -0.472 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.304 -11.271 -1.782 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.534 -10.583 0.610 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.453 -12.064 0.431 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.782 -11.775 -1.869 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.627 -12.573 1.581 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.081 -13.415 1.431 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -0.792 -12.829 -2.040 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.048 -13.558 -0.612 1.00 0.00 H new ATOM 914 N ASN A 59 -1.331 -8.465 -0.885 1.00 0.00 N ATOM 915 CA ASN A 59 -0.003 -8.054 -1.110 1.00 0.00 C ATOM 916 C ASN A 59 0.478 -8.585 -2.448 1.00 0.00 C ATOM 917 O ASN A 59 1.117 -9.616 -2.566 1.00 0.00 O ATOM 918 CB ASN A 59 0.876 -8.428 0.094 1.00 0.00 C ATOM 919 CG ASN A 59 1.181 -9.907 0.328 1.00 0.00 C ATOM 920 OD1 ASN A 59 2.171 -10.450 -0.170 1.00 0.00 O ATOM 921 ND2 ASN A 59 0.381 -10.540 1.143 1.00 0.00 N ATOM 0 H ASN A 59 -1.405 -9.365 -0.411 1.00 0.00 H new ATOM 0 HA ASN A 59 0.063 -6.969 -1.186 1.00 0.00 H new ATOM 0 HB2 ASN A 59 1.826 -7.904 -0.010 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.395 -8.040 0.992 1.00 0.00 H new ATOM 0 HD21 ASN A 59 0.566 -11.513 1.386 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -0.429 -10.061 1.537 1.00 0.00 H new ATOM 928 N GLY A 60 0.013 -7.935 -3.453 1.00 0.00 N ATOM 929 CA GLY A 60 0.297 -8.307 -4.791 1.00 0.00 C ATOM 930 C GLY A 60 -0.979 -8.256 -5.573 1.00 0.00 C ATOM 931 O GLY A 60 -2.006 -7.862 -5.008 1.00 0.00 O ATOM 0 H GLY A 60 -0.587 -7.114 -3.367 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.035 -7.632 -5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.723 -9.310 -4.824 1.00 0.00 H new ATOM 935 N PRO A 61 -0.975 -8.647 -6.839 1.00 0.00 N ATOM 936 CA PRO A 61 -2.139 -8.526 -7.702 1.00 0.00 C ATOM 937 C PRO A 61 -3.236 -9.532 -7.393 1.00 0.00 C ATOM 938 O PRO A 61 -2.998 -10.754 -7.385 1.00 0.00 O ATOM 939 CB PRO A 61 -1.579 -8.784 -9.112 1.00 0.00 C ATOM 940 CG PRO A 61 -0.095 -8.797 -8.955 1.00 0.00 C ATOM 941 CD PRO A 61 0.155 -9.233 -7.550 1.00 0.00 C ATOM 0 HA PRO A 61 -2.612 -7.552 -7.575 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -1.940 -9.732 -9.510 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -1.893 -8.006 -9.808 1.00 0.00 H new ATOM 0 HG2 PRO A 61 0.369 -9.481 -9.666 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.328 -7.810 -9.140 1.00 0.00 H new ATOM 0 HD2 PRO A 61 0.175 -10.319 -7.458 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.109 -8.864 -7.173 1.00 0.00 H new ATOM 949 N CYS A 62 -4.408 -9.032 -7.100 1.00 0.00 N ATOM 950 CA CYS A 62 -5.577 -9.871 -6.970 1.00 0.00 C ATOM 951 C CYS A 62 -6.079 -10.136 -8.375 1.00 0.00 C ATOM 952 O CYS A 62 -5.741 -11.190 -8.953 1.00 0.00 O ATOM 953 CB CYS A 62 -6.691 -9.183 -6.136 1.00 0.00 C ATOM 954 SG CYS A 62 -6.238 -8.788 -4.422 1.00 0.00 S ATOM 955 OXT CYS A 62 -6.758 -9.274 -8.935 1.00 0.00 O ATOM 0 H CYS A 62 -4.582 -8.039 -6.945 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.317 -10.792 -6.449 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.984 -8.262 -6.640 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.567 -9.832 -6.124 1.00 0.00 H new