USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 461 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 12 GLN : amide:sc= -0.827 K(o=-0.49,f=-4.8) USER MOD Set 1.2: A 44 GLN : amide:sc= 0.338 K(o=-0.49,f=-4.8!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.795 USER MOD Single : A 11 TYR OH : rot -28:sc= 1.25 USER MOD Single : A 13 THR OG1 : rot -54:sc= 0.932 USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= 1.75 (180deg=1.53) USER MOD Single : A 21 HIS : no HE2:sc= 1.17 K(o=1.2,f=-3.5!) USER MOD Single : A 23 ASN : amide:sc= 1.15 K(o=1.2,f=-0.58) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0434 USER MOD Single : A 36 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.13) USER MOD Single : A 39 CYS SG : rot -14:sc= 0.348 USER MOD Single : A 41 THR OG1 : rot -110:sc= 0.578 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0.928 K(o=0.93,f=-4.8!) USER MOD Single : A 51 ASN : amide:sc= -0.489 K(o=-0.49,f=-2.6!) USER MOD Single : A 54 MET CE :methyl -166:sc= -0.0139 (180deg=-0.254) USER MOD Single : A 55 LYS NZ :NH3+ -148:sc= -0.0612 (180deg=-0.234) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -2.980 -4.050 11.526 1.00 1.42 N ATOM 153 CA TYR A 8 -3.901 -3.793 10.434 1.00 1.23 C ATOM 154 C TYR A 8 -4.843 -4.976 10.232 1.00 1.21 C ATOM 155 O TYR A 8 -4.519 -6.106 10.594 1.00 1.42 O ATOM 156 CB TYR A 8 -3.081 -3.489 9.176 1.00 1.09 C ATOM 157 CG TYR A 8 -2.131 -2.306 9.301 1.00 0.91 C ATOM 158 CD1 TYR A 8 -2.508 -1.149 10.017 1.00 1.88 C ATOM 159 CD2 TYR A 8 -0.924 -2.298 8.576 1.00 2.03 C ATOM 160 CE1 TYR A 8 -1.671 -0.022 10.044 1.00 1.95 C ATOM 161 CE2 TYR A 8 -0.100 -1.157 8.585 1.00 2.02 C ATOM 162 CZ TYR A 8 -0.469 -0.023 9.326 1.00 1.07 C ATOM 163 OH TYR A 8 0.334 1.079 9.343 1.00 1.46 O ATOM 0 HA TYR A 8 -4.531 -2.933 10.663 1.00 1.23 H new ATOM 0 HB2 TYR A 8 -2.502 -4.375 8.914 1.00 1.09 H new ATOM 0 HB3 TYR A 8 -3.767 -3.300 8.350 1.00 1.09 H new ATOM 0 HD1 TYR A 8 -3.448 -1.131 10.548 1.00 1.88 H new ATOM 0 HD2 TYR A 8 -0.630 -3.170 8.011 1.00 2.03 H new ATOM 0 HE1 TYR A 8 -1.955 0.847 10.619 1.00 1.95 H new ATOM 0 HE2 TYR A 8 0.820 -1.154 8.019 1.00 2.02 H new ATOM 0 HH TYR A 8 1.129 0.913 8.795 1.00 1.46 H new ATOM 173 N THR A 9 -6.016 -4.719 9.647 1.00 1.07 N ATOM 174 CA THR A 9 -6.974 -5.767 9.360 1.00 0.99 C ATOM 175 C THR A 9 -6.484 -6.542 8.143 1.00 0.84 C ATOM 176 O THR A 9 -5.773 -6.000 7.290 1.00 0.77 O ATOM 177 CB THR A 9 -8.372 -5.168 9.133 1.00 1.04 C ATOM 178 OG1 THR A 9 -8.365 -4.303 8.016 1.00 1.12 O ATOM 179 CG2 THR A 9 -8.854 -4.389 10.362 1.00 1.19 C ATOM 0 H THR A 9 -6.318 -3.786 9.365 1.00 1.07 H new ATOM 0 HA THR A 9 -7.057 -6.450 10.205 1.00 0.99 H new ATOM 0 HB THR A 9 -9.054 -5.999 8.952 1.00 1.04 H new ATOM 0 HG1 THR A 9 -9.262 -3.932 7.884 1.00 1.12 H new ATOM 0 HG21 THR A 9 -9.845 -3.979 10.167 1.00 1.19 H new ATOM 0 HG22 THR A 9 -8.900 -5.058 11.222 1.00 1.19 H new ATOM 0 HG23 THR A 9 -8.160 -3.575 10.572 1.00 1.19 H new ATOM 187 N ARG A 10 -6.898 -7.809 8.030 1.00 0.80 N ATOM 188 CA ARG A 10 -6.647 -8.561 6.822 1.00 0.71 C ATOM 189 C ARG A 10 -7.173 -7.764 5.632 1.00 0.58 C ATOM 190 O ARG A 10 -6.467 -7.615 4.647 1.00 0.59 O ATOM 191 CB ARG A 10 -7.314 -9.934 6.910 1.00 0.82 C ATOM 192 CG ARG A 10 -6.690 -10.877 5.877 1.00 1.04 C ATOM 193 CD ARG A 10 -7.480 -12.185 5.824 1.00 1.82 C ATOM 194 NE ARG A 10 -8.690 -12.045 4.995 1.00 2.65 N ATOM 195 CZ ARG A 10 -9.548 -13.041 4.722 1.00 4.05 C ATOM 196 NH1 ARG A 10 -9.342 -14.256 5.245 1.00 4.93 N ATOM 197 NH2 ARG A 10 -10.602 -12.821 3.928 1.00 5.09 N ATOM 0 H ARG A 10 -7.401 -8.319 8.756 1.00 0.80 H new ATOM 0 HA ARG A 10 -5.577 -8.723 6.695 1.00 0.71 H new ATOM 0 HB2 ARG A 10 -7.192 -10.345 7.912 1.00 0.82 H new ATOM 0 HB3 ARG A 10 -8.385 -9.841 6.732 1.00 0.82 H new ATOM 0 HG2 ARG A 10 -6.686 -10.404 4.895 1.00 1.04 H new ATOM 0 HG3 ARG A 10 -5.651 -11.080 6.137 1.00 1.04 H new ATOM 0 HD2 ARG A 10 -6.850 -12.977 5.420 1.00 1.82 H new ATOM 0 HD3 ARG A 10 -7.761 -12.484 6.834 1.00 1.82 H new ATOM 0 HE ARG A 10 -8.890 -11.126 4.600 1.00 2.65 H new ATOM 0 HH11 ARG A 10 -8.536 -14.422 5.848 1.00 4.93 H new ATOM 0 HH12 ARG A 10 -9.991 -15.016 5.041 1.00 4.93 H new ATOM 0 HH21 ARG A 10 -10.755 -11.895 3.529 1.00 5.09 H new ATOM 0 HH22 ARG A 10 -11.252 -13.579 3.722 1.00 5.09 H new ATOM 211 N TYR A 11 -8.396 -7.232 5.738 1.00 0.60 N ATOM 212 CA TYR A 11 -9.018 -6.489 4.650 1.00 0.65 C ATOM 213 C TYR A 11 -8.187 -5.266 4.254 1.00 0.64 C ATOM 214 O TYR A 11 -7.963 -5.041 3.066 1.00 0.69 O ATOM 215 CB TYR A 11 -10.464 -6.109 4.995 1.00 0.74 C ATOM 216 CG TYR A 11 -11.160 -5.336 3.887 1.00 0.88 C ATOM 217 CD1 TYR A 11 -11.182 -5.856 2.576 1.00 1.52 C ATOM 218 CD2 TYR A 11 -11.668 -4.044 4.126 1.00 2.42 C ATOM 219 CE1 TYR A 11 -11.612 -5.055 1.506 1.00 1.46 C ATOM 220 CE2 TYR A 11 -12.128 -3.256 3.056 1.00 2.69 C ATOM 221 CZ TYR A 11 -12.051 -3.742 1.739 1.00 1.42 C ATOM 222 OH TYR A 11 -12.393 -2.935 0.697 1.00 1.76 O ATOM 0 H TYR A 11 -8.974 -7.306 6.575 1.00 0.60 H new ATOM 0 HA TYR A 11 -9.051 -7.144 3.780 1.00 0.65 H new ATOM 0 HB2 TYR A 11 -11.030 -7.016 5.208 1.00 0.74 H new ATOM 0 HB3 TYR A 11 -10.468 -5.510 5.905 1.00 0.74 H new ATOM 0 HD1 TYR A 11 -10.867 -6.873 2.395 1.00 1.52 H new ATOM 0 HD2 TYR A 11 -11.704 -3.658 5.134 1.00 2.42 H new ATOM 0 HE1 TYR A 11 -11.605 -5.450 0.501 1.00 1.46 H new ATOM 0 HE2 TYR A 11 -12.541 -2.276 3.246 1.00 2.69 H new ATOM 0 HH TYR A 11 -11.888 -3.198 -0.100 1.00 1.76 H new ATOM 232 N GLN A 12 -7.710 -4.489 5.236 1.00 0.64 N ATOM 233 CA GLN A 12 -6.839 -3.358 4.956 1.00 0.65 C ATOM 234 C GLN A 12 -5.679 -3.814 4.070 1.00 0.48 C ATOM 235 O GLN A 12 -5.469 -3.295 2.975 1.00 0.50 O ATOM 236 CB GLN A 12 -6.350 -2.728 6.271 1.00 0.80 C ATOM 237 CG GLN A 12 -5.290 -1.639 6.040 1.00 1.32 C ATOM 238 CD GLN A 12 -4.782 -0.977 7.317 1.00 2.25 C ATOM 239 OE1 GLN A 12 -3.647 -0.514 7.354 1.00 3.64 O ATOM 240 NE2 GLN A 12 -5.595 -0.904 8.369 1.00 2.06 N ATOM 0 H GLN A 12 -7.916 -4.629 6.225 1.00 0.64 H new ATOM 0 HA GLN A 12 -7.391 -2.589 4.415 1.00 0.65 H new ATOM 0 HB2 GLN A 12 -7.199 -2.298 6.803 1.00 0.80 H new ATOM 0 HB3 GLN A 12 -5.934 -3.506 6.911 1.00 0.80 H new ATOM 0 HG2 GLN A 12 -4.444 -2.078 5.511 1.00 1.32 H new ATOM 0 HG3 GLN A 12 -5.710 -0.872 5.389 1.00 1.32 H new ATOM 0 HE21 GLN A 12 -6.535 -1.296 8.315 1.00 2.06 H new ATOM 0 HE22 GLN A 12 -5.278 -0.456 9.229 1.00 2.06 H new ATOM 249 N THR A 13 -4.926 -4.801 4.559 1.00 0.43 N ATOM 250 CA THR A 13 -3.746 -5.261 3.837 1.00 0.42 C ATOM 251 C THR A 13 -4.158 -5.935 2.520 1.00 0.45 C ATOM 252 O THR A 13 -3.404 -5.871 1.557 1.00 0.53 O ATOM 253 CB THR A 13 -2.866 -6.120 4.771 1.00 0.51 C ATOM 254 OG1 THR A 13 -1.725 -5.380 5.150 1.00 0.57 O ATOM 255 CG2 THR A 13 -2.376 -7.439 4.184 1.00 0.57 C ATOM 0 H THR A 13 -5.110 -5.288 5.436 1.00 0.43 H new ATOM 0 HA THR A 13 -3.119 -4.421 3.537 1.00 0.42 H new ATOM 0 HB THR A 13 -3.516 -6.370 5.609 1.00 0.51 H new ATOM 0 HG1 THR A 13 -1.263 -5.057 4.348 1.00 0.57 H new ATOM 0 HG21 THR A 13 -1.768 -7.962 4.922 1.00 0.57 H new ATOM 0 HG22 THR A 13 -3.232 -8.058 3.915 1.00 0.57 H new ATOM 0 HG23 THR A 13 -1.777 -7.241 3.295 1.00 0.57 H new ATOM 263 N LEU A 14 -5.347 -6.543 2.445 1.00 0.51 N ATOM 264 CA LEU A 14 -5.854 -7.201 1.251 1.00 0.59 C ATOM 265 C LEU A 14 -5.853 -6.206 0.097 1.00 0.60 C ATOM 266 O LEU A 14 -5.225 -6.467 -0.924 1.00 0.65 O ATOM 267 CB LEU A 14 -7.256 -7.786 1.514 1.00 0.77 C ATOM 268 CG LEU A 14 -7.806 -8.811 0.510 1.00 1.11 C ATOM 269 CD1 LEU A 14 -8.092 -8.218 -0.874 1.00 2.27 C ATOM 270 CD2 LEU A 14 -6.918 -10.053 0.399 1.00 1.95 C ATOM 0 H LEU A 14 -5.992 -6.588 3.234 1.00 0.51 H new ATOM 0 HA LEU A 14 -5.209 -8.037 0.981 1.00 0.59 H new ATOM 0 HB2 LEU A 14 -7.244 -8.255 2.498 1.00 0.77 H new ATOM 0 HB3 LEU A 14 -7.961 -6.956 1.565 1.00 0.77 H new ATOM 0 HG LEU A 14 -8.766 -9.121 0.922 1.00 1.11 H new ATOM 0 HD11 LEU A 14 -8.478 -8.997 -1.531 1.00 2.27 H new ATOM 0 HD12 LEU A 14 -8.831 -7.422 -0.783 1.00 2.27 H new ATOM 0 HD13 LEU A 14 -7.171 -7.812 -1.293 1.00 2.27 H new ATOM 0 HD21 LEU A 14 -7.350 -10.746 -0.323 1.00 1.95 H new ATOM 0 HD22 LEU A 14 -5.922 -9.760 0.068 1.00 1.95 H new ATOM 0 HD23 LEU A 14 -6.849 -10.539 1.372 1.00 1.95 H new ATOM 282 N GLU A 15 -6.520 -5.059 0.253 1.00 0.63 N ATOM 283 CA GLU A 15 -6.603 -4.079 -0.824 1.00 0.72 C ATOM 284 C GLU A 15 -5.204 -3.602 -1.227 1.00 0.60 C ATOM 285 O GLU A 15 -4.852 -3.566 -2.406 1.00 0.65 O ATOM 286 CB GLU A 15 -7.481 -2.908 -0.376 1.00 0.98 C ATOM 287 CG GLU A 15 -8.952 -3.299 -0.172 1.00 1.71 C ATOM 288 CD GLU A 15 -9.718 -3.540 -1.471 1.00 2.02 C ATOM 289 OE1 GLU A 15 -9.081 -3.540 -2.547 1.00 2.55 O ATOM 290 OE2 GLU A 15 -10.952 -3.708 -1.354 1.00 3.09 O ATOM 0 H GLU A 15 -7.006 -4.791 1.109 1.00 0.63 H new ATOM 0 HA GLU A 15 -7.056 -4.541 -1.701 1.00 0.72 H new ATOM 0 HB2 GLU A 15 -7.087 -2.502 0.556 1.00 0.98 H new ATOM 0 HB3 GLU A 15 -7.423 -2.113 -1.120 1.00 0.98 H new ATOM 0 HG2 GLU A 15 -8.996 -4.202 0.436 1.00 1.71 H new ATOM 0 HG3 GLU A 15 -9.452 -2.511 0.391 1.00 1.71 H new ATOM 297 N LEU A 16 -4.372 -3.300 -0.230 1.00 0.54 N ATOM 298 CA LEU A 16 -2.996 -2.894 -0.458 1.00 0.59 C ATOM 299 C LEU A 16 -2.198 -3.929 -1.261 1.00 0.66 C ATOM 300 O LEU A 16 -1.519 -3.566 -2.224 1.00 0.76 O ATOM 301 CB LEU A 16 -2.319 -2.623 0.877 1.00 0.58 C ATOM 302 CG LEU A 16 -2.503 -1.250 1.511 1.00 0.50 C ATOM 303 CD1 LEU A 16 -3.626 -0.417 0.935 1.00 0.58 C ATOM 304 CD2 LEU A 16 -2.521 -1.334 3.033 1.00 0.50 C ATOM 0 H LEU A 16 -4.638 -3.332 0.754 1.00 0.54 H new ATOM 0 HA LEU A 16 -3.017 -1.984 -1.057 1.00 0.59 H new ATOM 0 HB2 LEU A 16 -2.674 -3.369 1.588 1.00 0.58 H new ATOM 0 HB3 LEU A 16 -1.250 -2.790 0.748 1.00 0.58 H new ATOM 0 HG LEU A 16 -1.616 -0.682 1.229 1.00 0.50 H new ATOM 0 HD11 LEU A 16 -3.673 0.540 1.455 1.00 0.58 H new ATOM 0 HD12 LEU A 16 -3.444 -0.245 -0.126 1.00 0.58 H new ATOM 0 HD13 LEU A 16 -4.572 -0.944 1.061 1.00 0.58 H new ATOM 0 HD21 LEU A 16 -2.654 -0.336 3.451 1.00 0.50 H new ATOM 0 HD22 LEU A 16 -3.344 -1.974 3.352 1.00 0.50 H new ATOM 0 HD23 LEU A 16 -1.578 -1.752 3.385 1.00 0.50 H new ATOM 316 N GLU A 17 -2.238 -5.205 -0.885 1.00 0.63 N ATOM 317 CA GLU A 17 -1.506 -6.247 -1.577 1.00 0.68 C ATOM 318 C GLU A 17 -2.159 -6.600 -2.924 1.00 0.67 C ATOM 319 O GLU A 17 -1.448 -6.917 -3.880 1.00 0.75 O ATOM 320 CB GLU A 17 -1.297 -7.446 -0.634 1.00 0.71 C ATOM 321 CG GLU A 17 0.158 -7.634 -0.188 1.00 1.17 C ATOM 322 CD GLU A 17 0.607 -9.080 -0.321 1.00 1.81 C ATOM 323 OE1 GLU A 17 0.147 -9.897 0.503 1.00 1.75 O ATOM 324 OE2 GLU A 17 1.381 -9.335 -1.268 1.00 3.20 O ATOM 0 H GLU A 17 -2.782 -5.540 -0.090 1.00 0.63 H new ATOM 0 HA GLU A 17 -0.513 -5.885 -1.845 1.00 0.68 H new ATOM 0 HB2 GLU A 17 -1.924 -7.317 0.248 1.00 0.71 H new ATOM 0 HB3 GLU A 17 -1.634 -8.354 -1.135 1.00 0.71 H new ATOM 0 HG2 GLU A 17 0.807 -6.995 -0.787 1.00 1.17 H new ATOM 0 HG3 GLU A 17 0.265 -7.314 0.849 1.00 1.17 H new ATOM 331 N LYS A 18 -3.484 -6.494 -3.061 1.00 0.72 N ATOM 332 CA LYS A 18 -4.119 -6.649 -4.366 1.00 0.79 C ATOM 333 C LYS A 18 -3.654 -5.523 -5.300 1.00 0.79 C ATOM 334 O LYS A 18 -3.444 -5.749 -6.492 1.00 0.95 O ATOM 335 CB LYS A 18 -5.644 -6.872 -4.251 1.00 0.83 C ATOM 336 CG LYS A 18 -6.560 -5.685 -4.582 1.00 2.28 C ATOM 337 CD LYS A 18 -6.689 -5.479 -6.104 1.00 3.16 C ATOM 338 CE LYS A 18 -6.472 -4.005 -6.468 1.00 4.81 C ATOM 339 NZ LYS A 18 -6.005 -3.812 -7.852 1.00 5.75 N ATOM 0 H LYS A 18 -4.128 -6.304 -2.293 1.00 0.72 H new ATOM 0 HA LYS A 18 -3.789 -7.572 -4.844 1.00 0.79 H new ATOM 0 HB2 LYS A 18 -5.914 -7.699 -4.908 1.00 0.83 H new ATOM 0 HB3 LYS A 18 -5.862 -7.191 -3.232 1.00 0.83 H new ATOM 0 HG2 LYS A 18 -7.547 -5.855 -4.152 1.00 2.28 H new ATOM 0 HG3 LYS A 18 -6.164 -4.779 -4.123 1.00 2.28 H new ATOM 0 HD2 LYS A 18 -5.959 -6.099 -6.624 1.00 3.16 H new ATOM 0 HD3 LYS A 18 -7.676 -5.801 -6.438 1.00 3.16 H new ATOM 0 HE2 LYS A 18 -7.406 -3.461 -6.327 1.00 4.81 H new ATOM 0 HE3 LYS A 18 -5.744 -3.571 -5.782 1.00 4.81 H new ATOM 0 HZ1 LYS A 18 -5.321 -3.029 -7.882 1.00 5.75 H new ATOM 0 HZ2 LYS A 18 -5.548 -4.683 -8.189 1.00 5.75 H new ATOM 0 HZ3 LYS A 18 -6.815 -3.587 -8.464 1.00 5.75 H new ATOM 353 N GLU A 19 -3.426 -4.321 -4.759 1.00 0.68 N ATOM 354 CA GLU A 19 -2.704 -3.291 -5.491 1.00 0.63 C ATOM 355 C GLU A 19 -1.236 -3.667 -5.698 1.00 0.62 C ATOM 356 O GLU A 19 -0.730 -3.453 -6.793 1.00 0.72 O ATOM 357 CB GLU A 19 -2.863 -1.898 -4.870 1.00 0.74 C ATOM 358 CG GLU A 19 -4.135 -1.196 -5.363 1.00 1.39 C ATOM 359 CD GLU A 19 -4.105 -0.896 -6.852 1.00 2.12 C ATOM 360 OE1 GLU A 19 -3.289 -0.039 -7.247 1.00 2.77 O ATOM 361 OE2 GLU A 19 -4.965 -1.413 -7.601 1.00 3.27 O ATOM 0 H GLU A 19 -3.730 -4.045 -3.825 1.00 0.68 H new ATOM 0 HA GLU A 19 -3.164 -3.233 -6.478 1.00 0.63 H new ATOM 0 HB2 GLU A 19 -2.894 -1.986 -3.784 1.00 0.74 H new ATOM 0 HB3 GLU A 19 -1.993 -1.289 -5.116 1.00 0.74 H new ATOM 0 HG2 GLU A 19 -4.999 -1.822 -5.141 1.00 1.39 H new ATOM 0 HG3 GLU A 19 -4.267 -0.265 -4.812 1.00 1.39 H new ATOM 368 N PHE A 20 -0.538 -4.255 -4.718 1.00 0.62 N ATOM 369 CA PHE A 20 0.836 -4.715 -4.940 1.00 0.80 C ATOM 370 C PHE A 20 0.952 -5.569 -6.201 1.00 0.90 C ATOM 371 O PHE A 20 1.831 -5.344 -7.032 1.00 1.00 O ATOM 372 CB PHE A 20 1.426 -5.483 -3.747 1.00 0.96 C ATOM 373 CG PHE A 20 2.868 -5.940 -3.928 1.00 1.37 C ATOM 374 CD1 PHE A 20 3.828 -5.102 -4.528 1.00 1.92 C ATOM 375 CD2 PHE A 20 3.286 -7.157 -3.353 1.00 2.57 C ATOM 376 CE1 PHE A 20 5.193 -5.314 -4.278 1.00 1.97 C ATOM 377 CE2 PHE A 20 4.658 -7.422 -3.193 1.00 2.75 C ATOM 378 CZ PHE A 20 5.610 -6.465 -3.590 1.00 1.76 C ATOM 0 H PHE A 20 -0.896 -4.421 -3.778 1.00 0.62 H new ATOM 0 HA PHE A 20 1.420 -3.803 -5.065 1.00 0.80 H new ATOM 0 HB2 PHE A 20 1.369 -4.849 -2.862 1.00 0.96 H new ATOM 0 HB3 PHE A 20 0.805 -6.357 -3.553 1.00 0.96 H new ATOM 0 HD1 PHE A 20 3.515 -4.299 -5.178 1.00 1.92 H new ATOM 0 HD2 PHE A 20 2.554 -7.885 -3.036 1.00 2.57 H new ATOM 0 HE1 PHE A 20 5.922 -4.592 -4.615 1.00 1.97 H new ATOM 0 HE2 PHE A 20 4.981 -8.360 -2.766 1.00 2.75 H new ATOM 0 HZ PHE A 20 6.656 -6.615 -3.367 1.00 1.76 H new ATOM 388 N HIS A 21 0.046 -6.534 -6.344 1.00 0.97 N ATOM 389 CA HIS A 21 0.021 -7.403 -7.510 1.00 1.21 C ATOM 390 C HIS A 21 -0.220 -6.618 -8.809 1.00 1.16 C ATOM 391 O HIS A 21 0.203 -7.067 -9.871 1.00 1.51 O ATOM 392 CB HIS A 21 -0.991 -8.532 -7.289 1.00 1.39 C ATOM 393 CG HIS A 21 -0.515 -9.525 -6.254 1.00 1.74 C ATOM 394 ND1 HIS A 21 -0.530 -9.357 -4.886 1.00 2.93 N ATOM 395 CD2 HIS A 21 0.143 -10.697 -6.511 1.00 2.70 C ATOM 396 CE1 HIS A 21 0.094 -10.411 -4.335 1.00 3.96 C ATOM 397 NE2 HIS A 21 0.520 -11.258 -5.288 1.00 3.78 N ATOM 0 H HIS A 21 -0.684 -6.732 -5.659 1.00 0.97 H new ATOM 0 HA HIS A 21 1.003 -7.859 -7.634 1.00 1.21 H new ATOM 0 HB2 HIS A 21 -1.944 -8.108 -6.973 1.00 1.39 H new ATOM 0 HB3 HIS A 21 -1.169 -9.049 -8.232 1.00 1.39 H new ATOM 0 HD1 HIS A 21 -0.942 -8.572 -4.382 1.00 2.93 H new ATOM 0 HD2 HIS A 21 0.337 -11.115 -7.488 1.00 2.70 H new ATOM 0 HE1 HIS A 21 0.234 -10.558 -3.274 1.00 3.96 H new ATOM 405 N PHE A 22 -0.867 -5.449 -8.743 1.00 0.85 N ATOM 406 CA PHE A 22 -1.052 -4.566 -9.876 1.00 0.82 C ATOM 407 C PHE A 22 0.188 -3.683 -10.085 1.00 0.63 C ATOM 408 O PHE A 22 0.515 -3.363 -11.226 1.00 1.01 O ATOM 409 CB PHE A 22 -2.294 -3.697 -9.627 1.00 0.95 C ATOM 410 CG PHE A 22 -3.646 -4.290 -9.993 1.00 1.34 C ATOM 411 CD1 PHE A 22 -3.978 -5.616 -9.650 1.00 1.72 C ATOM 412 CD2 PHE A 22 -4.592 -3.492 -10.666 1.00 2.73 C ATOM 413 CE1 PHE A 22 -5.228 -6.148 -10.010 1.00 2.00 C ATOM 414 CE2 PHE A 22 -5.836 -4.029 -11.039 1.00 3.06 C ATOM 415 CZ PHE A 22 -6.153 -5.360 -10.718 1.00 2.19 C ATOM 0 H PHE A 22 -1.280 -5.093 -7.881 1.00 0.85 H new ATOM 0 HA PHE A 22 -1.193 -5.159 -10.780 1.00 0.82 H new ATOM 0 HB2 PHE A 22 -2.316 -3.435 -8.569 1.00 0.95 H new ATOM 0 HB3 PHE A 22 -2.172 -2.767 -10.183 1.00 0.95 H new ATOM 0 HD1 PHE A 22 -3.269 -6.225 -9.109 1.00 1.72 H new ATOM 0 HD2 PHE A 22 -4.360 -2.463 -10.896 1.00 2.73 H new ATOM 0 HE1 PHE A 22 -5.479 -7.164 -9.742 1.00 2.00 H new ATOM 0 HE2 PHE A 22 -6.549 -3.418 -11.573 1.00 3.06 H new ATOM 0 HZ PHE A 22 -7.104 -5.777 -11.014 1.00 2.19 H new ATOM 425 N ASN A 23 0.841 -3.222 -9.011 1.00 0.70 N ATOM 426 CA ASN A 23 1.883 -2.202 -9.078 1.00 0.94 C ATOM 427 C ASN A 23 2.816 -2.216 -7.859 1.00 0.89 C ATOM 428 O ASN A 23 2.400 -2.305 -6.706 1.00 1.14 O ATOM 429 CB ASN A 23 1.275 -0.805 -9.277 1.00 1.19 C ATOM 430 CG ASN A 23 0.244 -0.441 -8.207 1.00 1.89 C ATOM 431 OD1 ASN A 23 0.587 -0.131 -7.068 1.00 3.47 O ATOM 432 ND2 ASN A 23 -1.028 -0.462 -8.594 1.00 2.74 N ATOM 0 H ASN A 23 0.656 -3.553 -8.064 1.00 0.70 H new ATOM 0 HA ASN A 23 2.496 -2.448 -9.945 1.00 0.94 H new ATOM 0 HB2 ASN A 23 2.074 -0.063 -9.270 1.00 1.19 H new ATOM 0 HB3 ASN A 23 0.803 -0.757 -10.259 1.00 1.19 H new ATOM 0 HD21 ASN A 23 -1.766 -0.214 -7.935 1.00 2.74 H new ATOM 0 HD22 ASN A 23 -1.266 -0.726 -9.550 1.00 2.74 H new ATOM 439 N ARG A 24 4.117 -2.080 -8.134 1.00 0.83 N ATOM 440 CA ARG A 24 5.187 -2.037 -7.140 1.00 0.84 C ATOM 441 C ARG A 24 5.580 -0.576 -6.819 1.00 0.82 C ATOM 442 O ARG A 24 6.552 -0.323 -6.098 1.00 1.24 O ATOM 443 CB ARG A 24 6.312 -2.947 -7.670 1.00 1.11 C ATOM 444 CG ARG A 24 7.491 -3.211 -6.716 1.00 1.40 C ATOM 445 CD ARG A 24 8.002 -4.672 -6.659 1.00 1.83 C ATOM 446 NE ARG A 24 7.903 -5.421 -7.930 1.00 2.22 N ATOM 447 CZ ARG A 24 6.974 -6.350 -8.241 1.00 3.62 C ATOM 448 NH1 ARG A 24 5.925 -6.576 -7.438 1.00 4.72 N ATOM 449 NH2 ARG A 24 7.097 -7.053 -9.373 1.00 4.76 N ATOM 0 H ARG A 24 4.463 -1.994 -9.090 1.00 0.83 H new ATOM 0 HA ARG A 24 4.887 -2.424 -6.166 1.00 0.84 H new ATOM 0 HB2 ARG A 24 5.874 -3.907 -7.944 1.00 1.11 H new ATOM 0 HB3 ARG A 24 6.706 -2.504 -8.585 1.00 1.11 H new ATOM 0 HG2 ARG A 24 8.321 -2.568 -7.009 1.00 1.40 H new ATOM 0 HG3 ARG A 24 7.194 -2.911 -5.711 1.00 1.40 H new ATOM 0 HD2 ARG A 24 9.044 -4.664 -6.340 1.00 1.83 H new ATOM 0 HD3 ARG A 24 7.439 -5.208 -5.895 1.00 1.83 H new ATOM 0 HE ARG A 24 8.605 -5.216 -8.641 1.00 2.22 H new ATOM 0 HH11 ARG A 24 5.819 -6.042 -6.576 1.00 4.72 H new ATOM 0 HH12 ARG A 24 5.233 -7.282 -7.689 1.00 4.72 H new ATOM 0 HH21 ARG A 24 7.889 -6.885 -9.994 1.00 4.76 H new ATOM 0 HH22 ARG A 24 6.399 -7.757 -9.615 1.00 4.76 H new ATOM 463 N TYR A 25 4.792 0.395 -7.305 1.00 0.67 N ATOM 464 CA TYR A 25 4.972 1.829 -7.108 1.00 0.64 C ATOM 465 C TYR A 25 3.590 2.482 -7.193 1.00 0.55 C ATOM 466 O TYR A 25 2.824 2.125 -8.084 1.00 0.69 O ATOM 467 CB TYR A 25 5.872 2.408 -8.213 1.00 0.86 C ATOM 468 CG TYR A 25 7.137 1.622 -8.497 1.00 1.10 C ATOM 469 CD1 TYR A 25 8.292 1.830 -7.720 1.00 2.02 C ATOM 470 CD2 TYR A 25 7.140 0.641 -9.504 1.00 2.26 C ATOM 471 CE1 TYR A 25 9.436 1.044 -7.935 1.00 2.11 C ATOM 472 CE2 TYR A 25 8.294 -0.124 -9.741 1.00 2.52 C ATOM 473 CZ TYR A 25 9.447 0.097 -8.972 1.00 1.69 C ATOM 474 OH TYR A 25 10.583 -0.618 -9.222 1.00 1.97 O ATOM 0 H TYR A 25 3.972 0.183 -7.874 1.00 0.67 H new ATOM 0 HA TYR A 25 5.440 2.020 -6.143 1.00 0.64 H new ATOM 0 HB2 TYR A 25 5.292 2.475 -9.133 1.00 0.86 H new ATOM 0 HB3 TYR A 25 6.150 3.425 -7.936 1.00 0.86 H new ATOM 0 HD1 TYR A 25 8.299 2.595 -6.958 1.00 2.02 H new ATOM 0 HD2 TYR A 25 6.253 0.475 -10.097 1.00 2.26 H new ATOM 0 HE1 TYR A 25 10.304 1.167 -7.305 1.00 2.11 H new ATOM 0 HE2 TYR A 25 8.294 -0.880 -10.512 1.00 2.52 H new ATOM 0 HH TYR A 25 10.425 -1.232 -9.970 1.00 1.97 H new ATOM 484 N LEU A 26 3.262 3.402 -6.279 1.00 0.60 N ATOM 485 CA LEU A 26 2.057 4.212 -6.341 1.00 0.68 C ATOM 486 C LEU A 26 2.454 5.665 -6.564 1.00 0.63 C ATOM 487 O LEU A 26 3.457 6.112 -5.998 1.00 0.90 O ATOM 488 CB LEU A 26 1.297 4.153 -5.018 1.00 1.01 C ATOM 489 CG LEU A 26 0.453 2.898 -4.811 1.00 1.17 C ATOM 490 CD1 LEU A 26 -0.235 3.029 -3.447 1.00 1.47 C ATOM 491 CD2 LEU A 26 -0.613 2.627 -5.868 1.00 1.28 C ATOM 0 H LEU A 26 3.842 3.602 -5.464 1.00 0.60 H new ATOM 0 HA LEU A 26 1.430 3.833 -7.148 1.00 0.68 H new ATOM 0 HB2 LEU A 26 2.015 4.228 -4.201 1.00 1.01 H new ATOM 0 HB3 LEU A 26 0.646 5.025 -4.952 1.00 1.01 H new ATOM 0 HG LEU A 26 1.140 2.055 -4.882 1.00 1.17 H new ATOM 0 HD11 LEU A 26 -0.849 2.148 -3.263 1.00 1.47 H new ATOM 0 HD12 LEU A 26 0.520 3.115 -2.665 1.00 1.47 H new ATOM 0 HD13 LEU A 26 -0.865 3.918 -3.441 1.00 1.47 H new ATOM 0 HD21 LEU A 26 -1.149 1.711 -5.618 1.00 1.28 H new ATOM 0 HD22 LEU A 26 -1.314 3.461 -5.900 1.00 1.28 H new ATOM 0 HD23 LEU A 26 -0.138 2.515 -6.843 1.00 1.28 H new ATOM 503 N THR A 27 1.617 6.418 -7.274 1.00 0.72 N ATOM 504 CA THR A 27 1.699 7.864 -7.405 1.00 0.73 C ATOM 505 C THR A 27 0.786 8.517 -6.357 1.00 0.67 C ATOM 506 O THR A 27 -0.021 7.838 -5.720 1.00 0.62 O ATOM 507 CB THR A 27 1.265 8.217 -8.832 1.00 0.90 C ATOM 508 OG1 THR A 27 -0.022 7.671 -9.060 1.00 0.88 O ATOM 509 CG2 THR A 27 2.251 7.634 -9.851 1.00 1.08 C ATOM 0 H THR A 27 0.834 6.019 -7.792 1.00 0.72 H new ATOM 0 HA THR A 27 2.711 8.231 -7.233 1.00 0.73 H new ATOM 0 HB THR A 27 1.246 9.301 -8.947 1.00 0.90 H new ATOM 0 HG1 THR A 27 -0.314 7.890 -9.969 1.00 0.88 H new ATOM 0 HG21 THR A 27 1.928 7.894 -10.859 1.00 1.08 H new ATOM 0 HG22 THR A 27 3.245 8.044 -9.671 1.00 1.08 H new ATOM 0 HG23 THR A 27 2.282 6.549 -9.748 1.00 1.08 H new ATOM 517 N ARG A 28 0.907 9.834 -6.155 1.00 0.83 N ATOM 518 CA ARG A 28 0.077 10.550 -5.200 1.00 0.90 C ATOM 519 C ARG A 28 -1.412 10.395 -5.511 1.00 0.77 C ATOM 520 O ARG A 28 -2.177 10.069 -4.613 1.00 0.73 O ATOM 521 CB ARG A 28 0.513 12.014 -5.134 1.00 1.24 C ATOM 522 CG ARG A 28 -0.463 12.844 -4.287 1.00 1.27 C ATOM 523 CD ARG A 28 0.255 13.985 -3.562 1.00 1.80 C ATOM 524 NE ARG A 28 0.512 13.633 -2.152 1.00 3.03 N ATOM 525 CZ ARG A 28 1.273 14.330 -1.296 1.00 3.87 C ATOM 526 NH1 ARG A 28 2.049 15.328 -1.738 1.00 4.36 N ATOM 527 NH2 ARG A 28 1.255 14.034 0.004 1.00 5.10 N ATOM 0 H ARG A 28 1.579 10.422 -6.648 1.00 0.83 H new ATOM 0 HA ARG A 28 0.219 10.111 -4.213 1.00 0.90 H new ATOM 0 HB2 ARG A 28 1.515 12.080 -4.709 1.00 1.24 H new ATOM 0 HB3 ARG A 28 0.567 12.426 -6.142 1.00 1.24 H new ATOM 0 HG2 ARG A 28 -1.245 13.253 -4.927 1.00 1.27 H new ATOM 0 HG3 ARG A 28 -0.953 12.199 -3.558 1.00 1.27 H new ATOM 0 HD2 ARG A 28 1.197 14.204 -4.064 1.00 1.80 H new ATOM 0 HD3 ARG A 28 -0.350 14.890 -3.611 1.00 1.80 H new ATOM 0 HE ARG A 28 0.072 12.784 -1.797 1.00 3.03 H new ATOM 0 HH11 ARG A 28 2.063 15.562 -2.731 1.00 4.36 H new ATOM 0 HH12 ARG A 28 2.626 15.855 -1.082 1.00 4.36 H new ATOM 0 HH21 ARG A 28 0.663 13.278 0.347 1.00 5.10 H new ATOM 0 HH22 ARG A 28 1.834 14.564 0.656 1.00 5.10 H new ATOM 541 N ARG A 29 -1.831 10.603 -6.764 1.00 0.82 N ATOM 542 CA ARG A 29 -3.223 10.387 -7.157 1.00 0.84 C ATOM 543 C ARG A 29 -3.710 9.019 -6.672 1.00 0.73 C ATOM 544 O ARG A 29 -4.745 8.911 -6.016 1.00 0.76 O ATOM 545 CB ARG A 29 -3.379 10.499 -8.681 1.00 0.99 C ATOM 546 CG ARG A 29 -3.373 11.962 -9.145 1.00 2.36 C ATOM 547 CD ARG A 29 -3.557 12.046 -10.665 1.00 2.80 C ATOM 548 NE ARG A 29 -2.342 11.621 -11.381 1.00 3.81 N ATOM 549 CZ ARG A 29 -2.268 11.347 -12.695 1.00 4.50 C ATOM 550 NH1 ARG A 29 -3.369 11.391 -13.452 1.00 5.00 N ATOM 551 NH2 ARG A 29 -1.088 11.035 -13.244 1.00 5.44 N ATOM 0 H ARG A 29 -1.225 10.920 -7.521 1.00 0.82 H new ATOM 0 HA ARG A 29 -3.834 11.160 -6.690 1.00 0.84 H new ATOM 0 HB2 ARG A 29 -2.569 9.958 -9.171 1.00 0.99 H new ATOM 0 HB3 ARG A 29 -4.311 10.024 -8.988 1.00 0.99 H new ATOM 0 HG2 ARG A 29 -4.171 12.511 -8.646 1.00 2.36 H new ATOM 0 HG3 ARG A 29 -2.434 12.436 -8.860 1.00 2.36 H new ATOM 0 HD2 ARG A 29 -4.396 11.419 -10.966 1.00 2.80 H new ATOM 0 HD3 ARG A 29 -3.807 13.069 -10.946 1.00 2.80 H new ATOM 0 HE ARG A 29 -1.486 11.527 -10.835 1.00 3.81 H new ATOM 0 HH11 ARG A 29 -4.267 11.633 -13.033 1.00 5.00 H new ATOM 0 HH12 ARG A 29 -3.311 11.183 -14.449 1.00 5.00 H new ATOM 0 HH21 ARG A 29 -0.248 11.006 -12.666 1.00 5.44 H new ATOM 0 HH22 ARG A 29 -1.028 10.827 -14.241 1.00 5.44 H new ATOM 565 N ARG A 30 -2.927 7.979 -6.972 1.00 0.70 N ATOM 566 CA ARG A 30 -3.291 6.629 -6.591 1.00 0.67 C ATOM 567 C ARG A 30 -3.351 6.510 -5.057 1.00 0.56 C ATOM 568 O ARG A 30 -4.271 5.901 -4.512 1.00 0.58 O ATOM 569 CB ARG A 30 -2.340 5.619 -7.242 1.00 0.76 C ATOM 570 CG ARG A 30 -3.042 4.310 -7.649 1.00 1.03 C ATOM 571 CD ARG A 30 -3.925 3.645 -6.577 1.00 2.10 C ATOM 572 NE ARG A 30 -4.415 2.338 -7.055 1.00 1.66 N ATOM 573 CZ ARG A 30 -5.663 2.074 -7.471 1.00 2.56 C ATOM 574 NH1 ARG A 30 -6.664 2.837 -7.044 1.00 4.12 N ATOM 575 NH2 ARG A 30 -5.918 1.043 -8.281 1.00 3.01 N ATOM 0 H ARG A 30 -2.043 8.054 -7.475 1.00 0.70 H new ATOM 0 HA ARG A 30 -4.289 6.395 -6.961 1.00 0.67 H new ATOM 0 HB2 ARG A 30 -1.886 6.071 -8.124 1.00 0.76 H new ATOM 0 HB3 ARG A 30 -1.531 5.391 -6.549 1.00 0.76 H new ATOM 0 HG2 ARG A 30 -3.660 4.511 -8.524 1.00 1.03 H new ATOM 0 HG3 ARG A 30 -2.279 3.594 -7.956 1.00 1.03 H new ATOM 0 HD2 ARG A 30 -3.355 3.513 -5.657 1.00 2.10 H new ATOM 0 HD3 ARG A 30 -4.769 4.292 -6.339 1.00 2.10 H new ATOM 0 HE ARG A 30 -3.747 1.568 -7.071 1.00 1.66 H new ATOM 0 HH11 ARG A 30 -6.479 3.612 -6.408 1.00 4.12 H new ATOM 0 HH12 ARG A 30 -7.617 2.647 -7.353 1.00 4.12 H new ATOM 0 HH21 ARG A 30 -5.157 0.440 -8.594 1.00 3.01 H new ATOM 0 HH22 ARG A 30 -6.874 0.859 -8.586 1.00 3.01 H new ATOM 589 N ARG A 31 -2.391 7.112 -4.339 1.00 0.51 N ATOM 590 CA ARG A 31 -2.475 7.154 -2.884 1.00 0.46 C ATOM 591 C ARG A 31 -3.751 7.843 -2.407 1.00 0.46 C ATOM 592 O ARG A 31 -4.383 7.351 -1.483 1.00 0.49 O ATOM 593 CB ARG A 31 -1.258 7.787 -2.208 1.00 0.57 C ATOM 594 CG ARG A 31 -0.035 6.897 -2.306 1.00 0.81 C ATOM 595 CD ARG A 31 1.084 7.571 -1.511 1.00 1.05 C ATOM 596 NE ARG A 31 2.168 6.617 -1.315 1.00 2.12 N ATOM 597 CZ ARG A 31 2.963 6.163 -2.294 1.00 3.32 C ATOM 598 NH1 ARG A 31 3.003 6.819 -3.458 1.00 3.99 N ATOM 599 NH2 ARG A 31 3.680 5.049 -2.110 1.00 4.69 N ATOM 0 H ARG A 31 -1.568 7.565 -4.737 1.00 0.51 H new ATOM 0 HA ARG A 31 -2.497 6.108 -2.579 1.00 0.46 H new ATOM 0 HB2 ARG A 31 -1.045 8.750 -2.671 1.00 0.57 H new ATOM 0 HB3 ARG A 31 -1.484 7.980 -1.159 1.00 0.57 H new ATOM 0 HG2 ARG A 31 -0.248 5.906 -1.905 1.00 0.81 H new ATOM 0 HG3 ARG A 31 0.260 6.763 -3.347 1.00 0.81 H new ATOM 0 HD2 ARG A 31 1.448 8.450 -2.044 1.00 1.05 H new ATOM 0 HD3 ARG A 31 0.707 7.915 -0.548 1.00 1.05 H new ATOM 0 HE ARG A 31 2.333 6.272 -0.370 1.00 2.12 H new ATOM 0 HH11 ARG A 31 2.433 7.654 -3.593 1.00 3.99 H new ATOM 0 HH12 ARG A 31 3.604 6.485 -4.212 1.00 3.99 H new ATOM 0 HH21 ARG A 31 3.622 4.545 -1.225 1.00 4.69 H new ATOM 0 HH22 ARG A 31 4.285 4.703 -2.855 1.00 4.69 H new ATOM 613 N ILE A 32 -4.141 8.968 -3.002 1.00 0.51 N ATOM 614 CA ILE A 32 -5.357 9.668 -2.617 1.00 0.58 C ATOM 615 C ILE A 32 -6.550 8.719 -2.774 1.00 0.61 C ATOM 616 O ILE A 32 -7.265 8.451 -1.805 1.00 0.61 O ATOM 617 CB ILE A 32 -5.485 10.988 -3.408 1.00 0.72 C ATOM 618 CG1 ILE A 32 -4.412 11.981 -2.921 1.00 0.94 C ATOM 619 CG2 ILE A 32 -6.879 11.612 -3.244 1.00 0.92 C ATOM 620 CD1 ILE A 32 -4.184 13.142 -3.896 1.00 2.38 C ATOM 0 H ILE A 32 -3.625 9.415 -3.759 1.00 0.51 H new ATOM 0 HA ILE A 32 -5.326 9.961 -1.568 1.00 0.58 H new ATOM 0 HB ILE A 32 -5.340 10.767 -4.465 1.00 0.72 H new ATOM 0 HG12 ILE A 32 -4.708 12.381 -1.951 1.00 0.94 H new ATOM 0 HG13 ILE A 32 -3.473 11.449 -2.773 1.00 0.94 H new ATOM 0 HG21 ILE A 32 -6.932 12.539 -3.815 1.00 0.92 H new ATOM 0 HG22 ILE A 32 -7.634 10.917 -3.611 1.00 0.92 H new ATOM 0 HG23 ILE A 32 -7.061 11.823 -2.190 1.00 0.92 H new ATOM 0 HD11 ILE A 32 -3.418 13.807 -3.497 1.00 2.38 H new ATOM 0 HD12 ILE A 32 -3.859 12.749 -4.859 1.00 2.38 H new ATOM 0 HD13 ILE A 32 -5.114 13.696 -4.025 1.00 2.38 H new ATOM 632 N GLU A 33 -6.764 8.171 -3.976 1.00 0.70 N ATOM 633 CA GLU A 33 -7.924 7.314 -4.185 1.00 0.82 C ATOM 634 C GLU A 33 -7.889 6.088 -3.259 1.00 0.77 C ATOM 635 O GLU A 33 -8.917 5.752 -2.676 1.00 0.86 O ATOM 636 CB GLU A 33 -8.134 6.981 -5.673 1.00 1.06 C ATOM 637 CG GLU A 33 -7.014 6.118 -6.242 1.00 1.43 C ATOM 638 CD GLU A 33 -7.142 5.894 -7.745 1.00 2.02 C ATOM 639 OE1 GLU A 33 -7.778 4.879 -8.112 1.00 3.17 O ATOM 640 OE2 GLU A 33 -6.548 6.698 -8.493 1.00 2.55 O ATOM 0 H GLU A 33 -6.167 8.303 -4.792 1.00 0.70 H new ATOM 0 HA GLU A 33 -8.816 7.871 -3.897 1.00 0.82 H new ATOM 0 HB2 GLU A 33 -9.085 6.463 -5.795 1.00 1.06 H new ATOM 0 HB3 GLU A 33 -8.200 7.907 -6.243 1.00 1.06 H new ATOM 0 HG2 GLU A 33 -6.055 6.591 -6.031 1.00 1.43 H new ATOM 0 HG3 GLU A 33 -7.012 5.153 -5.735 1.00 1.43 H new ATOM 647 N ILE A 34 -6.737 5.426 -3.081 1.00 0.68 N ATOM 648 CA ILE A 34 -6.671 4.215 -2.273 1.00 0.70 C ATOM 649 C ILE A 34 -6.840 4.552 -0.782 1.00 0.58 C ATOM 650 O ILE A 34 -7.501 3.826 -0.038 1.00 0.58 O ATOM 651 CB ILE A 34 -5.385 3.433 -2.606 1.00 0.81 C ATOM 652 CG1 ILE A 34 -5.586 1.931 -2.381 1.00 0.95 C ATOM 653 CG2 ILE A 34 -4.171 3.909 -1.809 1.00 0.97 C ATOM 654 CD1 ILE A 34 -4.280 1.180 -2.628 1.00 1.19 C ATOM 0 H ILE A 34 -5.846 5.712 -3.486 1.00 0.68 H new ATOM 0 HA ILE A 34 -7.501 3.552 -2.516 1.00 0.70 H new ATOM 0 HB ILE A 34 -5.181 3.626 -3.659 1.00 0.81 H new ATOM 0 HG12 ILE A 34 -5.930 1.752 -1.362 1.00 0.95 H new ATOM 0 HG13 ILE A 34 -6.361 1.556 -3.050 1.00 0.95 H new ATOM 0 HG21 ILE A 34 -3.298 3.319 -2.089 1.00 0.97 H new ATOM 0 HG22 ILE A 34 -3.983 4.961 -2.026 1.00 0.97 H new ATOM 0 HG23 ILE A 34 -4.365 3.787 -0.743 1.00 0.97 H new ATOM 0 HD11 ILE A 34 -4.437 0.114 -2.465 1.00 1.19 H new ATOM 0 HD12 ILE A 34 -3.954 1.346 -3.655 1.00 1.19 H new ATOM 0 HD13 ILE A 34 -3.516 1.544 -1.941 1.00 1.19 H new ATOM 666 N ALA A 35 -6.271 5.683 -0.352 1.00 0.52 N ATOM 667 CA ALA A 35 -6.443 6.223 0.986 1.00 0.50 C ATOM 668 C ALA A 35 -7.923 6.384 1.281 1.00 0.55 C ATOM 669 O ALA A 35 -8.381 5.968 2.339 1.00 0.69 O ATOM 670 CB ALA A 35 -5.719 7.564 1.116 1.00 0.48 C ATOM 0 H ALA A 35 -5.667 6.255 -0.942 1.00 0.52 H new ATOM 0 HA ALA A 35 -6.010 5.533 1.710 1.00 0.50 H new ATOM 0 HB1 ALA A 35 -5.857 7.956 2.124 1.00 0.48 H new ATOM 0 HB2 ALA A 35 -4.655 7.423 0.924 1.00 0.48 H new ATOM 0 HB3 ALA A 35 -6.128 8.270 0.393 1.00 0.48 H new ATOM 676 N HIS A 36 -8.680 6.965 0.349 1.00 0.52 N ATOM 677 CA HIS A 36 -10.115 7.074 0.535 1.00 0.59 C ATOM 678 C HIS A 36 -10.734 5.679 0.557 1.00 0.74 C ATOM 679 O HIS A 36 -11.437 5.333 1.504 1.00 1.25 O ATOM 680 CB HIS A 36 -10.731 7.977 -0.537 1.00 0.81 C ATOM 681 CG HIS A 36 -10.301 9.414 -0.395 1.00 1.25 C ATOM 682 ND1 HIS A 36 -10.446 10.194 0.733 1.00 2.83 N ATOM 683 CD2 HIS A 36 -9.677 10.176 -1.342 1.00 1.84 C ATOM 684 CE1 HIS A 36 -9.924 11.400 0.461 1.00 3.71 C ATOM 685 NE2 HIS A 36 -9.444 11.442 -0.793 1.00 3.04 N ATOM 0 H HIS A 36 -8.326 7.358 -0.523 1.00 0.52 H new ATOM 0 HA HIS A 36 -10.328 7.545 1.495 1.00 0.59 H new ATOM 0 HB2 HIS A 36 -10.446 7.611 -1.524 1.00 0.81 H new ATOM 0 HB3 HIS A 36 -11.818 7.918 -0.477 1.00 0.81 H new ATOM 0 HD2 HIS A 36 -9.410 9.857 -2.339 1.00 1.84 H new ATOM 0 HE1 HIS A 36 -9.894 12.226 1.157 1.00 3.71 H new ATOM 0 HE2 HIS A 36 -8.999 12.237 -1.252 1.00 3.04 H new ATOM 693 N ALA A 37 -10.442 4.888 -0.480 1.00 0.69 N ATOM 694 CA ALA A 37 -11.009 3.569 -0.720 1.00 0.81 C ATOM 695 C ALA A 37 -11.146 2.752 0.563 1.00 0.84 C ATOM 696 O ALA A 37 -12.260 2.355 0.894 1.00 1.08 O ATOM 697 CB ALA A 37 -10.194 2.820 -1.775 1.00 0.84 C ATOM 0 H ALA A 37 -9.776 5.166 -1.201 1.00 0.69 H new ATOM 0 HA ALA A 37 -12.020 3.713 -1.102 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -10.632 1.836 -1.942 1.00 0.84 H new ATOM 0 HB2 ALA A 37 -10.201 3.383 -2.708 1.00 0.84 H new ATOM 0 HB3 ALA A 37 -9.167 2.706 -1.428 1.00 0.84 H new ATOM 703 N LEU A 38 -10.045 2.511 1.291 1.00 0.74 N ATOM 704 CA LEU A 38 -10.112 1.780 2.544 1.00 0.92 C ATOM 705 C LEU A 38 -9.780 2.666 3.759 1.00 0.90 C ATOM 706 O LEU A 38 -9.261 2.164 4.750 1.00 1.87 O ATOM 707 CB LEU A 38 -9.249 0.521 2.414 1.00 1.30 C ATOM 708 CG LEU A 38 -7.737 0.790 2.278 1.00 1.14 C ATOM 709 CD1 LEU A 38 -7.053 -0.319 3.051 1.00 2.56 C ATOM 710 CD2 LEU A 38 -7.163 0.701 0.859 1.00 1.12 C ATOM 0 H LEU A 38 -9.107 2.814 1.027 1.00 0.74 H new ATOM 0 HA LEU A 38 -11.136 1.461 2.741 1.00 0.92 H new ATOM 0 HB2 LEU A 38 -9.415 -0.109 3.288 1.00 1.30 H new ATOM 0 HB3 LEU A 38 -9.584 -0.045 1.544 1.00 1.30 H new ATOM 0 HG LEU A 38 -7.573 1.811 2.624 1.00 1.14 H new ATOM 0 HD11 LEU A 38 -5.972 -0.188 2.995 1.00 2.56 H new ATOM 0 HD12 LEU A 38 -7.370 -0.285 4.093 1.00 2.56 H new ATOM 0 HD13 LEU A 38 -7.324 -1.283 2.621 1.00 2.56 H new ATOM 0 HD21 LEU A 38 -6.093 0.909 0.886 1.00 1.12 H new ATOM 0 HD22 LEU A 38 -7.329 -0.300 0.462 1.00 1.12 H new ATOM 0 HD23 LEU A 38 -7.659 1.432 0.220 1.00 1.12 H new ATOM 722 N CYS A 39 -10.108 3.963 3.697 1.00 0.86 N ATOM 723 CA CYS A 39 -9.982 4.937 4.792 1.00 0.82 C ATOM 724 C CYS A 39 -8.639 4.894 5.545 1.00 0.71 C ATOM 725 O CYS A 39 -8.587 4.849 6.772 1.00 0.87 O ATOM 726 CB CYS A 39 -11.219 4.925 5.706 1.00 1.20 C ATOM 727 SG CYS A 39 -11.353 3.434 6.727 1.00 2.09 S ATOM 0 H CYS A 39 -10.485 4.381 2.846 1.00 0.86 H new ATOM 0 HA CYS A 39 -9.957 5.917 4.316 1.00 0.82 H new ATOM 0 HB2 CYS A 39 -11.188 5.799 6.357 1.00 1.20 H new ATOM 0 HB3 CYS A 39 -12.115 5.016 5.092 1.00 1.20 H new ATOM 0 HG CYS A 39 -10.545 2.523 6.273 1.00 2.09 H new ATOM 733 N LEU A 40 -7.538 4.988 4.792 1.00 0.56 N ATOM 734 CA LEU A 40 -6.156 5.061 5.268 1.00 0.51 C ATOM 735 C LEU A 40 -5.580 6.472 5.062 1.00 0.54 C ATOM 736 O LEU A 40 -6.286 7.367 4.605 1.00 0.67 O ATOM 737 CB LEU A 40 -5.332 3.994 4.524 1.00 0.55 C ATOM 738 CG LEU A 40 -5.053 2.744 5.371 1.00 0.63 C ATOM 739 CD1 LEU A 40 -6.328 2.079 5.886 1.00 0.99 C ATOM 740 CD2 LEU A 40 -4.257 1.747 4.525 1.00 0.79 C ATOM 0 H LEU A 40 -7.593 5.017 3.774 1.00 0.56 H new ATOM 0 HA LEU A 40 -6.117 4.862 6.339 1.00 0.51 H new ATOM 0 HB2 LEU A 40 -5.863 3.700 3.619 1.00 0.55 H new ATOM 0 HB3 LEU A 40 -4.384 4.431 4.210 1.00 0.55 H new ATOM 0 HG LEU A 40 -4.486 3.056 6.248 1.00 0.63 H new ATOM 0 HD11 LEU A 40 -6.067 1.201 6.478 1.00 0.99 H new ATOM 0 HD12 LEU A 40 -6.881 2.784 6.507 1.00 0.99 H new ATOM 0 HD13 LEU A 40 -6.947 1.776 5.042 1.00 0.99 H new ATOM 0 HD21 LEU A 40 -4.051 0.853 5.114 1.00 0.79 H new ATOM 0 HD22 LEU A 40 -4.836 1.475 3.643 1.00 0.79 H new ATOM 0 HD23 LEU A 40 -3.316 2.202 4.215 1.00 0.79 H new ATOM 752 N THR A 41 -4.295 6.679 5.396 1.00 0.60 N ATOM 753 CA THR A 41 -3.568 7.922 5.133 1.00 0.62 C ATOM 754 C THR A 41 -2.345 7.637 4.259 1.00 0.56 C ATOM 755 O THR A 41 -1.731 6.575 4.375 1.00 0.67 O ATOM 756 CB THR A 41 -3.189 8.655 6.437 1.00 0.73 C ATOM 757 OG1 THR A 41 -2.361 7.892 7.302 1.00 1.03 O ATOM 758 CG2 THR A 41 -4.448 9.069 7.197 1.00 1.14 C ATOM 0 H THR A 41 -3.727 5.972 5.864 1.00 0.60 H new ATOM 0 HA THR A 41 -4.228 8.596 4.587 1.00 0.62 H new ATOM 0 HB THR A 41 -2.615 9.529 6.129 1.00 0.73 H new ATOM 0 HG1 THR A 41 -2.871 7.631 8.097 1.00 1.03 H new ATOM 0 HG21 THR A 41 -4.166 9.585 8.115 1.00 1.14 H new ATOM 0 HG22 THR A 41 -5.046 9.735 6.575 1.00 1.14 H new ATOM 0 HG23 THR A 41 -5.032 8.182 7.444 1.00 1.14 H new ATOM 766 N GLU A 42 -1.977 8.595 3.399 1.00 0.57 N ATOM 767 CA GLU A 42 -0.896 8.468 2.428 1.00 0.66 C ATOM 768 C GLU A 42 0.375 8.019 3.129 1.00 0.60 C ATOM 769 O GLU A 42 1.089 7.151 2.638 1.00 0.62 O ATOM 770 CB GLU A 42 -0.581 9.815 1.759 1.00 0.86 C ATOM 771 CG GLU A 42 -1.651 10.404 0.838 1.00 1.91 C ATOM 772 CD GLU A 42 -1.033 11.584 0.096 1.00 2.54 C ATOM 773 OE1 GLU A 42 -0.853 12.632 0.743 1.00 3.53 O ATOM 774 OE2 GLU A 42 -0.613 11.421 -1.070 1.00 3.41 O ATOM 0 H GLU A 42 -2.439 9.503 3.363 1.00 0.57 H new ATOM 0 HA GLU A 42 -1.221 7.745 1.680 1.00 0.66 H new ATOM 0 HB2 GLU A 42 -0.373 10.542 2.544 1.00 0.86 H new ATOM 0 HB3 GLU A 42 0.336 9.699 1.181 1.00 0.86 H new ATOM 0 HG2 GLU A 42 -2.003 9.652 0.132 1.00 1.91 H new ATOM 0 HG3 GLU A 42 -2.516 10.728 1.417 1.00 1.91 H new ATOM 781 N ARG A 43 0.668 8.650 4.266 1.00 0.60 N ATOM 782 CA ARG A 43 1.864 8.351 5.025 1.00 0.62 C ATOM 783 C ARG A 43 1.862 6.887 5.459 1.00 0.51 C ATOM 784 O ARG A 43 2.888 6.217 5.341 1.00 0.53 O ATOM 785 CB ARG A 43 2.033 9.357 6.174 1.00 0.77 C ATOM 786 CG ARG A 43 0.914 9.367 7.228 1.00 1.88 C ATOM 787 CD ARG A 43 1.119 8.328 8.342 1.00 2.74 C ATOM 788 NE ARG A 43 1.031 8.944 9.673 1.00 3.35 N ATOM 789 CZ ARG A 43 -0.102 9.352 10.269 1.00 4.18 C ATOM 790 NH1 ARG A 43 -1.294 9.150 9.688 1.00 5.67 N ATOM 791 NH2 ARG A 43 -0.025 9.974 11.454 1.00 4.39 N ATOM 0 H ARG A 43 0.082 9.377 4.678 1.00 0.60 H new ATOM 0 HA ARG A 43 2.748 8.471 4.399 1.00 0.62 H new ATOM 0 HB2 ARG A 43 2.977 9.149 6.677 1.00 0.77 H new ATOM 0 HB3 ARG A 43 2.112 10.357 5.747 1.00 0.77 H new ATOM 0 HG2 ARG A 43 0.853 10.360 7.674 1.00 1.88 H new ATOM 0 HG3 ARG A 43 -0.040 9.179 6.736 1.00 1.88 H new ATOM 0 HD2 ARG A 43 0.368 7.543 8.252 1.00 2.74 H new ATOM 0 HD3 ARG A 43 2.093 7.852 8.223 1.00 2.74 H new ATOM 0 HE ARG A 43 1.902 9.073 10.187 1.00 3.35 H new ATOM 0 HH11 ARG A 43 -1.348 8.682 8.783 1.00 5.67 H new ATOM 0 HH12 ARG A 43 -2.147 9.465 10.151 1.00 5.67 H new ATOM 0 HH21 ARG A 43 0.884 10.131 11.889 1.00 4.39 H new ATOM 0 HH22 ARG A 43 -0.875 10.290 11.920 1.00 4.39 H new ATOM 805 N GLN A 44 0.717 6.365 5.915 1.00 0.45 N ATOM 806 CA GLN A 44 0.702 4.986 6.392 1.00 0.44 C ATOM 807 C GLN A 44 0.823 4.049 5.192 1.00 0.39 C ATOM 808 O GLN A 44 1.584 3.083 5.228 1.00 0.44 O ATOM 809 CB GLN A 44 -0.468 4.697 7.356 1.00 0.66 C ATOM 810 CG GLN A 44 -1.761 4.136 6.748 1.00 1.04 C ATOM 811 CD GLN A 44 -1.770 2.608 6.681 1.00 2.21 C ATOM 812 OE1 GLN A 44 -1.226 2.014 5.757 1.00 3.61 O ATOM 813 NE2 GLN A 44 -2.425 1.965 7.641 1.00 2.70 N ATOM 0 H GLN A 44 -0.175 6.857 5.962 1.00 0.45 H new ATOM 0 HA GLN A 44 1.569 4.799 7.025 1.00 0.44 H new ATOM 0 HB2 GLN A 44 -0.117 3.993 8.110 1.00 0.66 H new ATOM 0 HB3 GLN A 44 -0.714 5.624 7.875 1.00 0.66 H new ATOM 0 HG2 GLN A 44 -2.612 4.474 7.339 1.00 1.04 H new ATOM 0 HG3 GLN A 44 -1.890 4.540 5.744 1.00 1.04 H new ATOM 0 HE21 GLN A 44 -2.867 2.489 8.396 1.00 2.70 H new ATOM 0 HE22 GLN A 44 -2.486 0.947 7.623 1.00 2.70 H new ATOM 822 N ILE A 45 0.136 4.390 4.096 1.00 0.38 N ATOM 823 CA ILE A 45 0.239 3.641 2.856 1.00 0.37 C ATOM 824 C ILE A 45 1.686 3.635 2.379 1.00 0.38 C ATOM 825 O ILE A 45 2.172 2.604 1.934 1.00 0.48 O ATOM 826 CB ILE A 45 -0.737 4.215 1.816 1.00 0.47 C ATOM 827 CG1 ILE A 45 -2.148 3.794 2.243 1.00 0.66 C ATOM 828 CG2 ILE A 45 -0.441 3.689 0.401 1.00 0.58 C ATOM 829 CD1 ILE A 45 -3.243 4.652 1.622 1.00 1.59 C ATOM 0 H ILE A 45 -0.499 5.187 4.051 1.00 0.38 H new ATOM 0 HA ILE A 45 -0.048 2.601 3.015 1.00 0.37 H new ATOM 0 HB ILE A 45 -0.635 5.300 1.777 1.00 0.47 H new ATOM 0 HG12 ILE A 45 -2.309 2.753 1.965 1.00 0.66 H new ATOM 0 HG13 ILE A 45 -2.224 3.849 3.329 1.00 0.66 H new ATOM 0 HG21 ILE A 45 -1.153 4.119 -0.303 1.00 0.58 H new ATOM 0 HG22 ILE A 45 0.571 3.972 0.112 1.00 0.58 H new ATOM 0 HG23 ILE A 45 -0.531 2.603 0.390 1.00 0.58 H new ATOM 0 HD11 ILE A 45 -4.217 4.302 1.964 1.00 1.59 H new ATOM 0 HD12 ILE A 45 -3.105 5.691 1.921 1.00 1.59 H new ATOM 0 HD13 ILE A 45 -3.192 4.577 0.536 1.00 1.59 H new ATOM 841 N LYS A 46 2.389 4.764 2.462 1.00 0.38 N ATOM 842 CA LYS A 46 3.787 4.841 2.081 1.00 0.48 C ATOM 843 C LYS A 46 4.618 3.909 2.962 1.00 0.48 C ATOM 844 O LYS A 46 5.421 3.151 2.430 1.00 0.58 O ATOM 845 CB LYS A 46 4.286 6.293 2.096 1.00 0.62 C ATOM 846 CG LYS A 46 5.613 6.427 1.333 1.00 0.93 C ATOM 847 CD LYS A 46 5.998 7.909 1.189 1.00 1.81 C ATOM 848 CE LYS A 46 7.150 8.135 0.194 1.00 2.63 C ATOM 849 NZ LYS A 46 8.431 7.557 0.652 1.00 3.25 N ATOM 0 H LYS A 46 2.000 5.646 2.795 1.00 0.38 H new ATOM 0 HA LYS A 46 3.902 4.498 1.053 1.00 0.48 H new ATOM 0 HB2 LYS A 46 3.536 6.944 1.646 1.00 0.62 H new ATOM 0 HB3 LYS A 46 4.419 6.625 3.126 1.00 0.62 H new ATOM 0 HG2 LYS A 46 6.400 5.889 1.862 1.00 0.93 H new ATOM 0 HG3 LYS A 46 5.521 5.970 0.347 1.00 0.93 H new ATOM 0 HD2 LYS A 46 5.126 8.475 0.862 1.00 1.81 H new ATOM 0 HD3 LYS A 46 6.285 8.301 2.165 1.00 1.81 H new ATOM 0 HE2 LYS A 46 6.883 7.697 -0.768 1.00 2.63 H new ATOM 0 HE3 LYS A 46 7.278 9.205 0.032 1.00 2.63 H new ATOM 0 HZ1 LYS A 46 9.168 7.741 -0.058 1.00 3.25 H new ATOM 0 HZ2 LYS A 46 8.705 7.992 1.556 1.00 3.25 H new ATOM 0 HZ3 LYS A 46 8.322 6.531 0.781 1.00 3.25 H new ATOM 863 N ILE A 47 4.424 3.939 4.285 1.00 0.46 N ATOM 864 CA ILE A 47 5.097 3.005 5.184 1.00 0.50 C ATOM 865 C ILE A 47 4.827 1.556 4.761 1.00 0.48 C ATOM 866 O ILE A 47 5.771 0.780 4.623 1.00 0.51 O ATOM 867 CB ILE A 47 4.719 3.284 6.654 1.00 0.52 C ATOM 868 CG1 ILE A 47 5.255 4.645 7.143 1.00 0.71 C ATOM 869 CG2 ILE A 47 5.180 2.164 7.600 1.00 0.72 C ATOM 870 CD1 ILE A 47 6.780 4.739 7.256 1.00 1.76 C ATOM 0 H ILE A 47 3.806 4.601 4.754 1.00 0.46 H new ATOM 0 HA ILE A 47 6.174 3.157 5.109 1.00 0.50 H new ATOM 0 HB ILE A 47 3.630 3.317 6.678 1.00 0.52 H new ATOM 0 HG12 ILE A 47 4.908 5.421 6.461 1.00 0.71 H new ATOM 0 HG13 ILE A 47 4.820 4.860 8.119 1.00 0.71 H new ATOM 0 HG21 ILE A 47 4.890 2.408 8.622 1.00 0.72 H new ATOM 0 HG22 ILE A 47 4.714 1.224 7.305 1.00 0.72 H new ATOM 0 HG23 ILE A 47 6.264 2.064 7.545 1.00 0.72 H new ATOM 0 HD11 ILE A 47 7.058 5.733 7.607 1.00 1.76 H new ATOM 0 HD12 ILE A 47 7.139 3.991 7.963 1.00 1.76 H new ATOM 0 HD13 ILE A 47 7.229 4.560 6.279 1.00 1.76 H new ATOM 882 N TRP A 48 3.562 1.184 4.544 1.00 0.46 N ATOM 883 CA TRP A 48 3.207 -0.182 4.179 1.00 0.48 C ATOM 884 C TRP A 48 3.818 -0.570 2.822 1.00 0.50 C ATOM 885 O TRP A 48 4.558 -1.545 2.751 1.00 0.54 O ATOM 886 CB TRP A 48 1.693 -0.388 4.272 1.00 0.47 C ATOM 887 CG TRP A 48 1.242 -1.812 4.140 1.00 0.47 C ATOM 888 CD1 TRP A 48 0.902 -2.651 5.147 1.00 0.50 C ATOM 889 CD2 TRP A 48 1.081 -2.585 2.920 1.00 0.48 C ATOM 890 NE1 TRP A 48 0.489 -3.860 4.625 1.00 0.52 N ATOM 891 CE2 TRP A 48 0.579 -3.880 3.255 1.00 0.49 C ATOM 892 CE3 TRP A 48 1.259 -2.291 1.554 1.00 0.52 C ATOM 893 CZ2 TRP A 48 0.251 -4.833 2.277 1.00 0.51 C ATOM 894 CZ3 TRP A 48 0.954 -3.245 0.578 1.00 0.54 C ATOM 895 CH2 TRP A 48 0.450 -4.490 0.944 1.00 0.53 C ATOM 0 H TRP A 48 2.766 1.817 4.616 1.00 0.46 H new ATOM 0 HA TRP A 48 3.645 -0.874 4.898 1.00 0.48 H new ATOM 0 HB2 TRP A 48 1.346 0.001 5.229 1.00 0.47 H new ATOM 0 HB3 TRP A 48 1.212 0.204 3.494 1.00 0.47 H new ATOM 0 HD1 TRP A 48 0.947 -2.411 6.199 1.00 0.50 H new ATOM 0 HE1 TRP A 48 0.157 -4.643 5.188 1.00 0.52 H new ATOM 0 HE3 TRP A 48 1.634 -1.322 1.258 1.00 0.52 H new ATOM 0 HZ2 TRP A 48 -0.143 -5.801 2.551 1.00 0.51 H new ATOM 0 HZ3 TRP A 48 1.110 -3.015 -0.465 1.00 0.54 H new ATOM 0 HH2 TRP A 48 0.208 -5.207 0.174 1.00 0.53 H new ATOM 906 N PHE A 49 3.641 0.261 1.787 1.00 0.50 N ATOM 907 CA PHE A 49 4.322 0.146 0.490 1.00 0.57 C ATOM 908 C PHE A 49 5.847 0.117 0.629 1.00 0.63 C ATOM 909 O PHE A 49 6.498 -0.502 -0.213 1.00 0.82 O ATOM 910 CB PHE A 49 3.938 1.294 -0.461 1.00 0.57 C ATOM 911 CG PHE A 49 2.766 0.988 -1.375 1.00 0.63 C ATOM 912 CD1 PHE A 49 1.500 0.734 -0.812 1.00 0.60 C ATOM 913 CD2 PHE A 49 2.985 0.740 -2.743 1.00 0.71 C ATOM 914 CE1 PHE A 49 0.453 0.254 -1.612 1.00 0.70 C ATOM 915 CE2 PHE A 49 1.940 0.248 -3.540 1.00 0.78 C ATOM 916 CZ PHE A 49 0.665 0.035 -2.983 1.00 0.80 C ATOM 0 H PHE A 49 3.002 1.055 1.830 1.00 0.50 H new ATOM 0 HA PHE A 49 3.989 -0.803 0.071 1.00 0.57 H new ATOM 0 HB2 PHE A 49 3.699 2.176 0.133 1.00 0.57 H new ATOM 0 HB3 PHE A 49 4.804 1.547 -1.073 1.00 0.57 H new ATOM 0 HD1 PHE A 49 1.335 0.910 0.241 1.00 0.60 H new ATOM 0 HD2 PHE A 49 3.955 0.928 -3.178 1.00 0.71 H new ATOM 0 HE1 PHE A 49 -0.514 0.053 -1.175 1.00 0.70 H new ATOM 0 HE2 PHE A 49 2.115 0.032 -4.584 1.00 0.78 H new ATOM 0 HZ PHE A 49 -0.150 -0.297 -3.610 1.00 0.80 H new ATOM 926 N GLN A 50 6.434 0.748 1.647 1.00 0.59 N ATOM 927 CA GLN A 50 7.860 0.608 1.884 1.00 0.62 C ATOM 928 C GLN A 50 8.176 -0.779 2.451 1.00 0.57 C ATOM 929 O GLN A 50 8.943 -1.521 1.840 1.00 0.68 O ATOM 930 CB GLN A 50 8.391 1.733 2.782 1.00 0.78 C ATOM 931 CG GLN A 50 9.875 1.969 2.488 1.00 1.09 C ATOM 932 CD GLN A 50 10.060 2.929 1.312 1.00 2.95 C ATOM 933 OE1 GLN A 50 9.851 2.581 0.145 1.00 4.13 O ATOM 934 NE2 GLN A 50 10.433 4.169 1.623 1.00 3.74 N ATOM 0 H GLN A 50 5.947 1.352 2.309 1.00 0.59 H new ATOM 0 HA GLN A 50 8.378 0.700 0.929 1.00 0.62 H new ATOM 0 HB2 GLN A 50 7.826 2.648 2.608 1.00 0.78 H new ATOM 0 HB3 GLN A 50 8.255 1.469 3.831 1.00 0.78 H new ATOM 0 HG2 GLN A 50 10.364 2.376 3.373 1.00 1.09 H new ATOM 0 HG3 GLN A 50 10.360 1.019 2.265 1.00 1.09 H new ATOM 0 HE21 GLN A 50 10.597 4.423 2.597 1.00 3.74 H new ATOM 0 HE22 GLN A 50 10.554 4.865 0.887 1.00 3.74 H new ATOM 943 N ASN A 51 7.604 -1.137 3.609 1.00 0.51 N ATOM 944 CA ASN A 51 7.946 -2.397 4.271 1.00 0.52 C ATOM 945 C ASN A 51 7.671 -3.585 3.347 1.00 0.48 C ATOM 946 O ASN A 51 8.537 -4.433 3.154 1.00 0.57 O ATOM 947 CB ASN A 51 7.351 -2.519 5.688 1.00 0.66 C ATOM 948 CG ASN A 51 5.921 -3.063 5.803 1.00 1.86 C ATOM 949 OD1 ASN A 51 5.613 -4.146 5.321 1.00 3.32 O ATOM 950 ND2 ASN A 51 5.056 -2.359 6.528 1.00 2.64 N ATOM 0 H ASN A 51 6.909 -0.575 4.101 1.00 0.51 H new ATOM 0 HA ASN A 51 9.020 -2.404 4.455 1.00 0.52 H new ATOM 0 HB2 ASN A 51 8.006 -3.163 6.275 1.00 0.66 H new ATOM 0 HB3 ASN A 51 7.376 -1.532 6.151 1.00 0.66 H new ATOM 0 HD21 ASN A 51 4.116 -2.719 6.692 1.00 2.64 H new ATOM 0 HD22 ASN A 51 5.333 -1.459 6.920 1.00 2.64 H new ATOM 957 N ARG A 52 6.519 -3.561 2.678 1.00 0.43 N ATOM 958 CA ARG A 52 6.091 -4.481 1.656 1.00 0.47 C ATOM 959 C ARG A 52 7.125 -4.683 0.529 1.00 0.68 C ATOM 960 O ARG A 52 7.080 -5.699 -0.160 1.00 1.39 O ATOM 961 CB ARG A 52 4.743 -3.938 1.201 1.00 0.59 C ATOM 962 CG ARG A 52 4.034 -4.889 0.274 1.00 0.76 C ATOM 963 CD ARG A 52 4.256 -4.438 -1.154 1.00 2.24 C ATOM 964 NE ARG A 52 3.480 -3.226 -1.337 1.00 3.53 N ATOM 965 CZ ARG A 52 3.237 -2.675 -2.525 1.00 5.19 C ATOM 966 NH1 ARG A 52 4.265 -2.311 -3.293 1.00 6.46 N ATOM 967 NH2 ARG A 52 1.984 -2.521 -2.948 1.00 6.13 N ATOM 0 H ARG A 52 5.819 -2.842 2.858 1.00 0.43 H new ATOM 0 HA ARG A 52 5.994 -5.499 2.033 1.00 0.47 H new ATOM 0 HB2 ARG A 52 4.117 -3.747 2.072 1.00 0.59 H new ATOM 0 HB3 ARG A 52 4.889 -2.982 0.697 1.00 0.59 H new ATOM 0 HG2 ARG A 52 4.411 -5.902 0.412 1.00 0.76 H new ATOM 0 HG3 ARG A 52 2.968 -4.912 0.501 1.00 0.76 H new ATOM 0 HD2 ARG A 52 5.314 -4.252 -1.340 1.00 2.24 H new ATOM 0 HD3 ARG A 52 3.940 -5.209 -1.856 1.00 2.24 H new ATOM 0 HE ARG A 52 3.099 -2.770 -0.508 1.00 3.53 H new ATOM 0 HH11 ARG A 52 5.221 -2.456 -2.968 1.00 6.46 H new ATOM 0 HH12 ARG A 52 4.095 -1.888 -4.205 1.00 6.46 H new ATOM 0 HH21 ARG A 52 1.207 -2.825 -2.362 1.00 6.13 H new ATOM 0 HH22 ARG A 52 1.801 -2.099 -3.858 1.00 6.13 H new ATOM 981 N ARG A 53 8.035 -3.723 0.303 1.00 0.63 N ATOM 982 CA ARG A 53 9.079 -3.804 -0.718 1.00 0.74 C ATOM 983 C ARG A 53 10.455 -4.169 -0.168 1.00 0.61 C ATOM 984 O ARG A 53 11.319 -4.595 -0.943 1.00 0.66 O ATOM 985 CB ARG A 53 9.180 -2.474 -1.460 1.00 1.05 C ATOM 986 CG ARG A 53 8.066 -2.364 -2.499 1.00 1.63 C ATOM 987 CD ARG A 53 8.316 -1.181 -3.435 1.00 2.24 C ATOM 988 NE ARG A 53 8.587 0.062 -2.695 1.00 2.40 N ATOM 989 CZ ARG A 53 8.409 1.304 -3.166 1.00 3.04 C ATOM 990 NH1 ARG A 53 7.848 1.494 -4.372 1.00 4.03 N ATOM 991 NH2 ARG A 53 8.803 2.349 -2.424 1.00 3.78 N ATOM 0 H ARG A 53 8.062 -2.855 0.837 1.00 0.63 H new ATOM 0 HA ARG A 53 8.781 -4.610 -1.389 1.00 0.74 H new ATOM 0 HB2 ARG A 53 9.110 -1.648 -0.752 1.00 1.05 H new ATOM 0 HB3 ARG A 53 10.151 -2.394 -1.948 1.00 1.05 H new ATOM 0 HG2 ARG A 53 8.009 -3.286 -3.077 1.00 1.63 H new ATOM 0 HG3 ARG A 53 7.106 -2.242 -1.998 1.00 1.63 H new ATOM 0 HD2 ARG A 53 9.161 -1.406 -4.086 1.00 2.24 H new ATOM 0 HD3 ARG A 53 7.447 -1.038 -4.078 1.00 2.24 H new ATOM 0 HE ARG A 53 8.940 -0.030 -1.743 1.00 2.40 H new ATOM 0 HH11 ARG A 53 7.557 0.692 -4.931 1.00 4.03 H new ATOM 0 HH12 ARG A 53 7.713 2.440 -4.729 1.00 4.03 H new ATOM 0 HH21 ARG A 53 9.233 2.194 -1.512 1.00 3.78 H new ATOM 0 HH22 ARG A 53 8.673 3.299 -2.771 1.00 3.78 H new ATOM 1005 N MET A 54 10.691 -4.031 1.139 1.00 0.61 N ATOM 1006 CA MET A 54 11.761 -4.776 1.748 1.00 0.73 C ATOM 1007 C MET A 54 11.405 -6.252 1.519 1.00 0.72 C ATOM 1008 O MET A 54 10.233 -6.608 1.428 1.00 0.72 O ATOM 1009 CB MET A 54 11.903 -4.324 3.211 1.00 0.85 C ATOM 1010 CG MET A 54 12.102 -5.491 4.171 1.00 0.99 C ATOM 1011 SD MET A 54 12.531 -5.075 5.883 1.00 1.53 S ATOM 1012 CE MET A 54 14.161 -4.332 5.649 1.00 2.61 C ATOM 0 H MET A 54 10.165 -3.425 1.769 1.00 0.61 H new ATOM 0 HA MET A 54 12.751 -4.608 1.323 1.00 0.73 H new ATOM 0 HB2 MET A 54 12.748 -3.641 3.296 1.00 0.85 H new ATOM 0 HB3 MET A 54 11.013 -3.767 3.503 1.00 0.85 H new ATOM 0 HG2 MET A 54 11.185 -6.081 4.184 1.00 0.99 H new ATOM 0 HG3 MET A 54 12.887 -6.131 3.770 1.00 0.99 H new ATOM 0 HE1 MET A 54 14.665 -4.250 6.612 1.00 2.61 H new ATOM 0 HE2 MET A 54 14.753 -4.957 4.981 1.00 2.61 H new ATOM 0 HE3 MET A 54 14.049 -3.339 5.213 1.00 2.61 H new ATOM 1022 N LYS A 55 12.419 -7.090 1.305 1.00 0.93 N ATOM 1023 CA LYS A 55 12.243 -8.449 0.810 1.00 1.06 C ATOM 1024 C LYS A 55 11.945 -8.480 -0.703 1.00 1.01 C ATOM 1025 O LYS A 55 11.751 -9.541 -1.289 1.00 1.38 O ATOM 1026 CB LYS A 55 11.329 -9.287 1.744 1.00 1.26 C ATOM 1027 CG LYS A 55 10.037 -9.857 1.126 1.00 2.09 C ATOM 1028 CD LYS A 55 9.309 -10.838 2.056 1.00 2.90 C ATOM 1029 CE LYS A 55 10.183 -12.013 2.533 1.00 3.00 C ATOM 1030 NZ LYS A 55 11.035 -12.581 1.465 1.00 3.51 N ATOM 0 H LYS A 55 13.393 -6.839 1.473 1.00 0.93 H new ATOM 0 HA LYS A 55 13.191 -8.984 0.867 1.00 1.06 H new ATOM 0 HB2 LYS A 55 11.915 -10.119 2.134 1.00 1.26 H new ATOM 0 HB3 LYS A 55 11.052 -8.665 2.595 1.00 1.26 H new ATOM 0 HG2 LYS A 55 9.366 -9.035 0.878 1.00 2.09 H new ATOM 0 HG3 LYS A 55 10.280 -10.363 0.192 1.00 2.09 H new ATOM 0 HD2 LYS A 55 8.943 -10.294 2.927 1.00 2.90 H new ATOM 0 HD3 LYS A 55 8.436 -11.235 1.538 1.00 2.90 H new ATOM 0 HE2 LYS A 55 10.817 -11.675 3.353 1.00 3.00 H new ATOM 0 HE3 LYS A 55 9.539 -12.798 2.930 1.00 3.00 H new ATOM 0 HZ1 LYS A 55 11.163 -13.600 1.628 1.00 3.51 H new ATOM 0 HZ2 LYS A 55 10.579 -12.433 0.542 1.00 3.51 H new ATOM 0 HZ3 LYS A 55 11.962 -12.110 1.473 1.00 3.51 H new ATOM 1044 N TRP A 56 12.004 -7.333 -1.394 1.00 0.82 N ATOM 1045 CA TRP A 56 12.186 -7.324 -2.839 1.00 0.87 C ATOM 1046 C TRP A 56 13.380 -6.448 -3.186 1.00 0.90 C ATOM 1047 O TRP A 56 14.366 -6.929 -3.747 1.00 1.08 O ATOM 1048 CB TRP A 56 10.889 -6.937 -3.565 1.00 0.86 C ATOM 1049 CG TRP A 56 10.740 -7.448 -4.968 1.00 1.15 C ATOM 1050 CD1 TRP A 56 10.065 -8.558 -5.336 1.00 1.45 C ATOM 1051 CD2 TRP A 56 11.271 -6.892 -6.204 1.00 1.42 C ATOM 1052 NE1 TRP A 56 10.100 -8.695 -6.709 1.00 1.77 N ATOM 1053 CE2 TRP A 56 10.835 -7.691 -7.299 1.00 1.76 C ATOM 1054 CE3 TRP A 56 12.102 -5.800 -6.499 1.00 1.64 C ATOM 1055 CZ2 TRP A 56 11.187 -7.400 -8.626 1.00 2.17 C ATOM 1056 CZ3 TRP A 56 12.450 -5.481 -7.825 1.00 2.08 C ATOM 1057 CH2 TRP A 56 11.993 -6.280 -8.888 1.00 2.32 C ATOM 0 H TRP A 56 11.928 -6.408 -0.972 1.00 0.82 H new ATOM 0 HA TRP A 56 12.412 -8.329 -3.195 1.00 0.87 H new ATOM 0 HB2 TRP A 56 10.046 -7.299 -2.977 1.00 0.86 H new ATOM 0 HB3 TRP A 56 10.819 -5.849 -3.587 1.00 0.86 H new ATOM 0 HD1 TRP A 56 9.571 -9.237 -4.657 1.00 1.45 H new ATOM 0 HE1 TRP A 56 9.639 -9.446 -7.223 1.00 1.77 H new ATOM 0 HE3 TRP A 56 12.482 -5.192 -5.692 1.00 1.64 H new ATOM 0 HZ2 TRP A 56 10.843 -8.028 -9.434 1.00 2.17 H new ATOM 0 HZ3 TRP A 56 13.070 -4.620 -8.027 1.00 2.08 H new ATOM 0 HH2 TRP A 56 12.261 -6.033 -9.904 1.00 2.32 H new