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= -0.067 X(o=-0.093,f=-0.2) USER MOD Set 1.2: A 39 CYS SG : rot 180:sc= -0.0264 USER MOD Set 2.1: A 8 TYR OH : rot 180:sc= 0.776 USER MOD Set 2.2: A 44 GLN : amide:sc= 0.568 X(o=1.3,f=0.89) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.435 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -82:sc= 0.489 USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 1.26 (180deg=1.06) USER MOD Single : A 21 HIS : no HE2:sc= 0.591 K(o=0.59,f=-2.5!) USER MOD Single : A 23 ASN : amide:sc= 1.28 K(o=1.3,f=-0.15) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.609 X(o=-0.61,f=-0.28) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0424 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.499 X(o=-0.5,f=-0.51) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 MET CE :methyl -174:sc= 0 (180deg=-0.0391) USER MOD Single : A 55 LYS NZ :NH3+ 138:sc= -0.313 (180deg=-1.53) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -4.387 -3.403 11.493 1.00 0.82 N ATOM 153 CA TYR A 8 -5.207 -3.442 10.288 1.00 0.80 C ATOM 154 C TYR A 8 -5.949 -4.773 10.259 1.00 0.74 C ATOM 155 O TYR A 8 -5.459 -5.756 10.815 1.00 0.77 O ATOM 156 CB TYR A 8 -4.319 -3.325 9.041 1.00 0.79 C ATOM 157 CG TYR A 8 -3.236 -2.271 9.132 1.00 0.86 C ATOM 158 CD1 TYR A 8 -3.574 -0.949 9.471 1.00 2.28 C ATOM 159 CD2 TYR A 8 -1.883 -2.645 9.025 1.00 1.58 C ATOM 160 CE1 TYR A 8 -2.565 -0.028 9.787 1.00 2.35 C ATOM 161 CE2 TYR A 8 -0.873 -1.708 9.297 1.00 1.61 C ATOM 162 CZ TYR A 8 -1.217 -0.406 9.691 1.00 1.08 C ATOM 163 OH TYR A 8 -0.248 0.539 9.857 1.00 1.27 O ATOM 0 HA TYR A 8 -5.912 -2.611 10.293 1.00 0.80 H new ATOM 0 HB2 TYR A 8 -3.851 -4.291 8.853 1.00 0.79 H new ATOM 0 HB3 TYR A 8 -4.951 -3.104 8.181 1.00 0.79 H new ATOM 0 HD1 TYR A 8 -4.610 -0.643 9.488 1.00 2.28 H new ATOM 0 HD2 TYR A 8 -1.622 -3.652 8.734 1.00 1.58 H new ATOM 0 HE1 TYR A 8 -2.825 0.971 10.104 1.00 2.35 H new ATOM 0 HE2 TYR A 8 0.166 -1.989 9.203 1.00 1.61 H new ATOM 0 HH TYR A 8 0.634 0.123 9.763 1.00 1.27 H new ATOM 173 N THR A 9 -7.106 -4.831 9.599 1.00 0.86 N ATOM 174 CA THR A 9 -7.793 -6.097 9.408 1.00 0.92 C ATOM 175 C THR A 9 -7.131 -6.864 8.259 1.00 0.80 C ATOM 176 O THR A 9 -6.514 -6.281 7.362 1.00 0.72 O ATOM 177 CB THR A 9 -9.292 -5.873 9.161 1.00 1.21 C ATOM 178 OG1 THR A 9 -9.498 -5.205 7.935 1.00 1.42 O ATOM 179 CG2 THR A 9 -9.937 -5.063 10.291 1.00 1.20 C ATOM 0 H THR A 9 -7.578 -4.023 9.194 1.00 0.86 H new ATOM 0 HA THR A 9 -7.710 -6.697 10.314 1.00 0.92 H new ATOM 0 HB THR A 9 -9.762 -6.856 9.127 1.00 1.21 H new ATOM 0 HG1 THR A 9 -10.458 -5.072 7.792 1.00 1.42 H new ATOM 0 HG21 THR A 9 -10.998 -4.925 10.080 1.00 1.20 H new ATOM 0 HG22 THR A 9 -9.821 -5.597 11.234 1.00 1.20 H new ATOM 0 HG23 THR A 9 -9.452 -4.090 10.364 1.00 1.20 H new ATOM 187 N ARG A 10 -7.304 -8.189 8.272 1.00 0.86 N ATOM 188 CA ARG A 10 -6.905 -9.069 7.185 1.00 0.85 C ATOM 189 C ARG A 10 -7.503 -8.555 5.863 1.00 0.91 C ATOM 190 O ARG A 10 -6.822 -8.581 4.835 1.00 0.97 O ATOM 191 CB ARG A 10 -7.313 -10.509 7.566 1.00 1.06 C ATOM 192 CG ARG A 10 -6.873 -11.676 6.663 1.00 1.28 C ATOM 193 CD ARG A 10 -5.390 -11.657 6.262 1.00 2.37 C ATOM 194 NE ARG A 10 -5.238 -10.737 5.141 1.00 3.11 N ATOM 195 CZ ARG A 10 -4.223 -10.532 4.302 1.00 4.71 C ATOM 196 NH1 ARG A 10 -2.990 -11.012 4.469 1.00 5.76 N ATOM 197 NH2 ARG A 10 -4.513 -9.770 3.265 1.00 5.73 N ATOM 0 H ARG A 10 -7.733 -8.682 9.055 1.00 0.86 H new ATOM 0 HA ARG A 10 -5.826 -9.077 7.028 1.00 0.85 H new ATOM 0 HB2 ARG A 10 -6.929 -10.705 8.567 1.00 1.06 H new ATOM 0 HB3 ARG A 10 -8.401 -10.536 7.631 1.00 1.06 H new ATOM 0 HG2 ARG A 10 -7.084 -12.614 7.177 1.00 1.28 H new ATOM 0 HG3 ARG A 10 -7.480 -11.665 5.758 1.00 1.28 H new ATOM 0 HD2 ARG A 10 -4.772 -11.339 7.102 1.00 2.37 H new ATOM 0 HD3 ARG A 10 -5.058 -12.657 5.982 1.00 2.37 H new ATOM 0 HE ARG A 10 -6.052 -10.146 4.969 1.00 3.11 H new ATOM 0 HH11 ARG A 10 -2.771 -11.581 5.286 1.00 5.76 H new ATOM 0 HH12 ARG A 10 -2.266 -10.810 3.779 1.00 5.76 H new ATOM 0 HH21 ARG A 10 -5.454 -9.391 3.158 1.00 5.73 H new ATOM 0 HH22 ARG A 10 -3.796 -9.560 2.570 1.00 5.73 H new ATOM 211 N TYR A 11 -8.745 -8.055 5.904 1.00 0.95 N ATOM 212 CA TYR A 11 -9.407 -7.390 4.785 1.00 0.97 C ATOM 213 C TYR A 11 -8.633 -6.145 4.340 1.00 0.92 C ATOM 214 O TYR A 11 -8.260 -6.023 3.173 1.00 0.93 O ATOM 215 CB TYR A 11 -10.846 -7.027 5.180 1.00 1.13 C ATOM 216 CG TYR A 11 -11.547 -6.129 4.176 1.00 1.15 C ATOM 217 CD1 TYR A 11 -12.045 -6.672 2.978 1.00 2.13 C ATOM 218 CD2 TYR A 11 -11.581 -4.736 4.379 1.00 2.24 C ATOM 219 CE1 TYR A 11 -12.580 -5.827 1.989 1.00 2.03 C ATOM 220 CE2 TYR A 11 -12.110 -3.892 3.386 1.00 2.55 C ATOM 221 CZ TYR A 11 -12.600 -4.436 2.188 1.00 1.55 C ATOM 222 OH TYR A 11 -13.118 -3.613 1.236 1.00 1.87 O ATOM 0 H TYR A 11 -9.328 -8.105 6.740 1.00 0.95 H new ATOM 0 HA TYR A 11 -9.432 -8.076 3.938 1.00 0.97 H new ATOM 0 HB2 TYR A 11 -11.423 -7.944 5.299 1.00 1.13 H new ATOM 0 HB3 TYR A 11 -10.833 -6.531 6.150 1.00 1.13 H new ATOM 0 HD1 TYR A 11 -12.017 -7.740 2.817 1.00 2.13 H new ATOM 0 HD2 TYR A 11 -11.201 -4.315 5.298 1.00 2.24 H new ATOM 0 HE1 TYR A 11 -12.976 -6.247 1.076 1.00 2.03 H new ATOM 0 HE2 TYR A 11 -12.139 -2.824 3.545 1.00 2.55 H new ATOM 0 HH TYR A 11 -13.053 -2.683 1.537 1.00 1.87 H new ATOM 232 N GLN A 12 -8.411 -5.211 5.269 1.00 0.91 N ATOM 233 CA GLN A 12 -7.770 -3.935 4.977 1.00 0.96 C ATOM 234 C GLN A 12 -6.450 -4.170 4.241 1.00 0.81 C ATOM 235 O GLN A 12 -6.197 -3.593 3.185 1.00 0.86 O ATOM 236 CB GLN A 12 -7.534 -3.184 6.295 1.00 1.02 C ATOM 237 CG GLN A 12 -7.338 -1.678 6.096 1.00 1.36 C ATOM 238 CD GLN A 12 -8.558 -0.916 6.608 1.00 2.76 C ATOM 239 OE1 GLN A 12 -9.600 -0.906 5.964 1.00 4.60 O ATOM 240 NE2 GLN A 12 -8.450 -0.303 7.785 1.00 2.39 N ATOM 0 H GLN A 12 -8.674 -5.324 6.248 1.00 0.91 H new ATOM 0 HA GLN A 12 -8.413 -3.334 4.334 1.00 0.96 H new ATOM 0 HB2 GLN A 12 -8.382 -3.350 6.959 1.00 1.02 H new ATOM 0 HB3 GLN A 12 -6.656 -3.597 6.791 1.00 1.02 H new ATOM 0 HG2 GLN A 12 -6.445 -1.347 6.626 1.00 1.36 H new ATOM 0 HG3 GLN A 12 -7.181 -1.461 5.039 1.00 1.36 H new ATOM 0 HE21 GLN A 12 -7.567 -0.331 8.295 1.00 2.39 H new ATOM 0 HE22 GLN A 12 -9.250 0.194 8.176 1.00 2.39 H new ATOM 249 N THR A 13 -5.618 -5.045 4.809 1.00 0.68 N ATOM 250 CA THR A 13 -4.318 -5.351 4.232 1.00 0.62 C ATOM 251 C THR A 13 -4.518 -6.128 2.917 1.00 0.55 C ATOM 252 O THR A 13 -3.822 -5.826 1.955 1.00 0.69 O ATOM 253 CB THR A 13 -3.401 -5.960 5.324 1.00 0.69 C ATOM 254 OG1 THR A 13 -2.427 -5.013 5.723 1.00 0.86 O ATOM 255 CG2 THR A 13 -2.630 -7.213 4.947 1.00 0.78 C ATOM 0 H THR A 13 -5.826 -5.552 5.669 1.00 0.68 H new ATOM 0 HA THR A 13 -3.763 -4.468 3.914 1.00 0.62 H new ATOM 0 HB THR A 13 -4.107 -6.236 6.107 1.00 0.69 H new ATOM 0 HG1 THR A 13 -1.685 -5.017 5.083 1.00 0.86 H new ATOM 0 HG21 THR A 13 -2.027 -7.538 5.795 1.00 0.78 H new ATOM 0 HG22 THR A 13 -3.330 -8.003 4.675 1.00 0.78 H new ATOM 0 HG23 THR A 13 -1.978 -6.998 4.100 1.00 0.78 H new ATOM 263 N LEU A 14 -5.523 -7.018 2.804 1.00 0.58 N ATOM 264 CA LEU A 14 -5.848 -7.713 1.543 1.00 0.59 C ATOM 265 C LEU A 14 -5.945 -6.738 0.388 1.00 0.62 C ATOM 266 O LEU A 14 -5.296 -6.952 -0.633 1.00 0.60 O ATOM 267 CB LEU A 14 -7.089 -8.631 1.683 1.00 0.80 C ATOM 268 CG LEU A 14 -8.128 -8.685 0.544 1.00 1.27 C ATOM 269 CD1 LEU A 14 -7.601 -9.318 -0.751 1.00 1.72 C ATOM 270 CD2 LEU A 14 -9.305 -9.550 1.019 1.00 2.75 C ATOM 0 H LEU A 14 -6.131 -7.275 3.582 1.00 0.58 H new ATOM 0 HA LEU A 14 -5.021 -8.383 1.309 1.00 0.59 H new ATOM 0 HB2 LEU A 14 -6.727 -9.647 1.843 1.00 0.80 H new ATOM 0 HB3 LEU A 14 -7.615 -8.333 2.590 1.00 0.80 H new ATOM 0 HG LEU A 14 -8.403 -7.654 0.321 1.00 1.27 H new ATOM 0 HD11 LEU A 14 -8.390 -9.319 -1.503 1.00 1.72 H new ATOM 0 HD12 LEU A 14 -6.751 -8.742 -1.118 1.00 1.72 H new ATOM 0 HD13 LEU A 14 -7.287 -10.343 -0.553 1.00 1.72 H new ATOM 0 HD21 LEU A 14 -10.057 -9.606 0.232 1.00 2.75 H new ATOM 0 HD22 LEU A 14 -8.948 -10.553 1.252 1.00 2.75 H new ATOM 0 HD23 LEU A 14 -9.746 -9.106 1.911 1.00 2.75 H new ATOM 282 N GLU A 15 -6.717 -5.663 0.527 1.00 0.75 N ATOM 283 CA GLU A 15 -6.890 -4.771 -0.600 1.00 0.85 C ATOM 284 C GLU A 15 -5.539 -4.133 -0.965 1.00 0.80 C ATOM 285 O GLU A 15 -5.232 -3.917 -2.133 1.00 0.87 O ATOM 286 CB GLU A 15 -7.996 -3.771 -0.261 1.00 1.00 C ATOM 287 CG GLU A 15 -8.804 -3.373 -1.499 1.00 1.49 C ATOM 288 CD GLU A 15 -9.674 -4.509 -2.030 1.00 2.23 C ATOM 289 OE1 GLU A 15 -9.998 -5.427 -1.249 1.00 3.28 O ATOM 290 OE2 GLU A 15 -9.973 -4.452 -3.244 1.00 2.93 O ATOM 0 H GLU A 15 -7.213 -5.400 1.378 1.00 0.75 H new ATOM 0 HA GLU A 15 -7.212 -5.302 -1.495 1.00 0.85 H new ATOM 0 HB2 GLU A 15 -8.663 -4.206 0.484 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -7.555 -2.880 0.187 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -9.438 -2.520 -1.255 1.00 1.49 H new ATOM 0 HG3 GLU A 15 -8.121 -3.048 -2.284 1.00 1.49 H new ATOM 297 N LEU A 16 -4.704 -3.893 0.047 1.00 0.71 N ATOM 298 CA LEU A 16 -3.323 -3.440 -0.070 1.00 0.65 C ATOM 299 C LEU A 16 -2.416 -4.458 -0.792 1.00 0.60 C ATOM 300 O LEU A 16 -1.758 -4.075 -1.761 1.00 0.69 O ATOM 301 CB LEU A 16 -2.809 -3.108 1.337 1.00 0.67 C ATOM 302 CG LEU A 16 -2.562 -1.655 1.712 1.00 0.49 C ATOM 303 CD1 LEU A 16 -3.669 -0.687 1.281 1.00 0.58 C ATOM 304 CD2 LEU A 16 -2.382 -1.596 3.231 1.00 0.43 C ATOM 0 H LEU A 16 -4.990 -4.016 1.018 1.00 0.71 H new ATOM 0 HA LEU A 16 -3.294 -2.548 -0.696 1.00 0.65 H new ATOM 0 HB2 LEU A 16 -3.524 -3.515 2.052 1.00 0.67 H new ATOM 0 HB3 LEU A 16 -1.873 -3.648 1.480 1.00 0.67 H new ATOM 0 HG LEU A 16 -1.673 -1.325 1.174 1.00 0.49 H new ATOM 0 HD11 LEU A 16 -3.408 0.325 1.590 1.00 0.58 H new ATOM 0 HD12 LEU A 16 -3.778 -0.719 0.197 1.00 0.58 H new ATOM 0 HD13 LEU A 16 -4.609 -0.978 1.749 1.00 0.58 H new ATOM 0 HD21 LEU A 16 -2.202 -0.565 3.536 1.00 0.43 H new ATOM 0 HD22 LEU A 16 -3.283 -1.967 3.719 1.00 0.43 H new ATOM 0 HD23 LEU A 16 -1.532 -2.214 3.521 1.00 0.43 H new ATOM 316 N GLU A 17 -2.327 -5.729 -0.366 1.00 0.55 N ATOM 317 CA GLU A 17 -1.558 -6.732 -1.092 1.00 0.53 C ATOM 318 C GLU A 17 -2.105 -6.874 -2.524 1.00 0.57 C ATOM 319 O GLU A 17 -1.335 -6.951 -3.479 1.00 0.61 O ATOM 320 CB GLU A 17 -1.608 -8.089 -0.369 1.00 0.60 C ATOM 321 CG GLU A 17 -0.769 -8.415 0.881 1.00 1.09 C ATOM 322 CD GLU A 17 -1.633 -8.890 2.029 1.00 2.28 C ATOM 323 OE1 GLU A 17 -2.705 -8.286 2.180 1.00 3.66 O ATOM 324 OE2 GLU A 17 -1.309 -9.887 2.712 1.00 2.89 O ATOM 0 H GLU A 17 -2.781 -6.078 0.478 1.00 0.55 H new ATOM 0 HA GLU A 17 -0.518 -6.407 -1.135 1.00 0.53 H new ATOM 0 HB2 GLU A 17 -2.649 -8.251 -0.091 1.00 0.60 H new ATOM 0 HB3 GLU A 17 -1.356 -8.844 -1.114 1.00 0.60 H new ATOM 0 HG2 GLU A 17 -0.035 -9.183 0.636 1.00 1.09 H new ATOM 0 HG3 GLU A 17 -0.213 -7.529 1.187 1.00 1.09 H new ATOM 331 N LYS A 18 -3.429 -6.891 -2.685 1.00 0.64 N ATOM 332 CA LYS A 18 -4.093 -6.904 -3.986 1.00 0.76 C ATOM 333 C LYS A 18 -3.642 -5.710 -4.834 1.00 0.78 C ATOM 334 O LYS A 18 -3.337 -5.870 -6.013 1.00 0.87 O ATOM 335 CB LYS A 18 -5.617 -6.967 -3.785 1.00 0.92 C ATOM 336 CG LYS A 18 -6.423 -6.837 -5.084 1.00 1.70 C ATOM 337 CD LYS A 18 -7.924 -7.046 -4.817 1.00 2.13 C ATOM 338 CE LYS A 18 -8.795 -6.287 -5.830 1.00 3.28 C ATOM 339 NZ LYS A 18 -8.805 -4.832 -5.562 1.00 4.27 N ATOM 0 H LYS A 18 -4.080 -6.896 -1.900 1.00 0.64 H new ATOM 0 HA LYS A 18 -3.805 -7.795 -4.544 1.00 0.76 H new ATOM 0 HB2 LYS A 18 -5.871 -7.912 -3.305 1.00 0.92 H new ATOM 0 HB3 LYS A 18 -5.916 -6.172 -3.102 1.00 0.92 H new ATOM 0 HG2 LYS A 18 -6.260 -5.852 -5.522 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -6.072 -7.570 -5.810 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -8.157 -8.110 -4.863 1.00 2.13 H new ATOM 0 HD3 LYS A 18 -8.164 -6.710 -3.808 1.00 2.13 H new ATOM 0 HE2 LYS A 18 -8.423 -6.469 -6.838 1.00 3.28 H new ATOM 0 HE3 LYS A 18 -9.815 -6.671 -5.793 1.00 3.28 H new ATOM 0 HZ1 LYS A 18 -9.517 -4.373 -6.165 1.00 4.27 H new ATOM 0 HZ2 LYS A 18 -9.038 -4.665 -4.562 1.00 4.27 H new ATOM 0 HZ3 LYS A 18 -7.867 -4.434 -5.770 1.00 4.27 H new ATOM 353 N GLU A 19 -3.506 -4.537 -4.213 1.00 0.76 N ATOM 354 CA GLU A 19 -2.924 -3.381 -4.872 1.00 0.78 C ATOM 355 C GLU A 19 -1.447 -3.628 -5.209 1.00 0.69 C ATOM 356 O GLU A 19 -1.055 -3.393 -6.351 1.00 0.81 O ATOM 357 CB GLU A 19 -3.168 -2.094 -4.070 1.00 0.87 C ATOM 358 CG GLU A 19 -3.583 -0.936 -4.988 1.00 1.31 C ATOM 359 CD GLU A 19 -2.502 -0.519 -5.967 1.00 2.17 C ATOM 360 OE1 GLU A 19 -1.550 0.147 -5.515 1.00 3.24 O ATOM 361 OE2 GLU A 19 -2.702 -0.803 -7.171 1.00 3.06 O ATOM 0 H GLU A 19 -3.795 -4.369 -3.249 1.00 0.76 H new ATOM 0 HA GLU A 19 -3.431 -3.231 -5.825 1.00 0.78 H new ATOM 0 HB2 GLU A 19 -3.946 -2.268 -3.326 1.00 0.87 H new ATOM 0 HB3 GLU A 19 -2.262 -1.824 -3.527 1.00 0.87 H new ATOM 0 HG2 GLU A 19 -4.474 -1.227 -5.545 1.00 1.31 H new ATOM 0 HG3 GLU A 19 -3.857 -0.077 -4.375 1.00 1.31 H new ATOM 368 N PHE A 20 -0.642 -4.198 -4.305 1.00 0.60 N ATOM 369 CA PHE A 20 0.744 -4.555 -4.630 1.00 0.67 C ATOM 370 C PHE A 20 0.836 -5.401 -5.892 1.00 0.81 C ATOM 371 O PHE A 20 1.665 -5.154 -6.766 1.00 0.92 O ATOM 372 CB PHE A 20 1.437 -5.352 -3.513 1.00 0.81 C ATOM 373 CG PHE A 20 2.942 -5.570 -3.699 1.00 1.05 C ATOM 374 CD1 PHE A 20 3.760 -4.515 -4.139 1.00 1.81 C ATOM 375 CD2 PHE A 20 3.556 -6.764 -3.262 1.00 2.24 C ATOM 376 CE1 PHE A 20 5.145 -4.543 -3.906 1.00 1.90 C ATOM 377 CE2 PHE A 20 4.950 -6.805 -3.052 1.00 2.24 C ATOM 378 CZ PHE A 20 5.731 -5.658 -3.291 1.00 1.22 C ATOM 0 H PHE A 20 -0.923 -4.421 -3.350 1.00 0.60 H new ATOM 0 HA PHE A 20 1.244 -3.596 -4.767 1.00 0.67 H new ATOM 0 HB2 PHE A 20 1.276 -4.835 -2.567 1.00 0.81 H new ATOM 0 HB3 PHE A 20 0.953 -6.325 -3.430 1.00 0.81 H new ATOM 0 HD1 PHE A 20 3.321 -3.677 -4.660 1.00 1.81 H new ATOM 0 HD2 PHE A 20 2.958 -7.646 -3.088 1.00 2.24 H new ATOM 0 HE1 PHE A 20 5.759 -3.705 -4.201 1.00 1.90 H new ATOM 0 HE2 PHE A 20 5.418 -7.715 -2.708 1.00 2.24 H new ATOM 0 HZ PHE A 20 6.772 -5.638 -3.003 1.00 1.22 H new ATOM 388 N HIS A 21 0.002 -6.443 -5.940 1.00 0.89 N ATOM 389 CA HIS A 21 0.064 -7.442 -6.987 1.00 1.08 C ATOM 390 C HIS A 21 -0.244 -6.836 -8.362 1.00 1.14 C ATOM 391 O HIS A 21 0.125 -7.430 -9.375 1.00 1.59 O ATOM 392 CB HIS A 21 -0.839 -8.629 -6.628 1.00 1.21 C ATOM 393 CG HIS A 21 -0.390 -9.913 -7.281 1.00 1.71 C ATOM 394 ND1 HIS A 21 -0.054 -10.062 -8.606 1.00 3.04 N ATOM 395 CD2 HIS A 21 -0.082 -11.086 -6.643 1.00 2.90 C ATOM 396 CE1 HIS A 21 0.423 -11.308 -8.768 1.00 3.74 C ATOM 397 NE2 HIS A 21 0.428 -11.970 -7.599 1.00 3.52 N ATOM 0 H HIS A 21 -0.731 -6.609 -5.251 1.00 0.89 H new ATOM 0 HA HIS A 21 1.083 -7.823 -7.061 1.00 1.08 H new ATOM 0 HB2 HIS A 21 -0.849 -8.759 -5.546 1.00 1.21 H new ATOM 0 HB3 HIS A 21 -1.862 -8.408 -6.932 1.00 1.21 H new ATOM 0 HD1 HIS A 21 -0.150 -9.355 -9.335 1.00 3.04 H new ATOM 0 HD2 HIS A 21 -0.210 -11.291 -5.590 1.00 2.90 H new ATOM 0 HE1 HIS A 21 0.756 -11.720 -9.709 1.00 3.74 H new ATOM 405 N PHE A 22 -0.884 -5.661 -8.406 1.00 0.79 N ATOM 406 CA PHE A 22 -0.992 -4.852 -9.597 1.00 0.69 C ATOM 407 C PHE A 22 0.212 -3.910 -9.686 1.00 0.61 C ATOM 408 O PHE A 22 0.998 -3.996 -10.627 1.00 0.98 O ATOM 409 CB PHE A 22 -2.306 -4.067 -9.527 1.00 0.73 C ATOM 410 CG PHE A 22 -3.507 -4.807 -10.083 1.00 0.96 C ATOM 411 CD1 PHE A 22 -3.616 -5.020 -11.470 1.00 1.93 C ATOM 412 CD2 PHE A 22 -4.515 -5.283 -9.224 1.00 2.17 C ATOM 413 CE1 PHE A 22 -4.723 -5.709 -11.996 1.00 2.04 C ATOM 414 CE2 PHE A 22 -5.618 -5.981 -9.749 1.00 2.33 C ATOM 415 CZ PHE A 22 -5.721 -6.195 -11.134 1.00 1.43 C ATOM 0 H PHE A 22 -1.345 -5.251 -7.594 1.00 0.79 H new ATOM 0 HA PHE A 22 -0.996 -5.476 -10.491 1.00 0.69 H new ATOM 0 HB2 PHE A 22 -2.504 -3.806 -8.487 1.00 0.73 H new ATOM 0 HB3 PHE A 22 -2.186 -3.131 -10.073 1.00 0.73 H new ATOM 0 HD1 PHE A 22 -2.846 -4.653 -12.133 1.00 1.93 H new ATOM 0 HD2 PHE A 22 -4.442 -5.112 -8.160 1.00 2.17 H new ATOM 0 HE1 PHE A 22 -4.806 -5.865 -13.061 1.00 2.04 H new ATOM 0 HE2 PHE A 22 -6.386 -6.353 -9.087 1.00 2.33 H new ATOM 0 HZ PHE A 22 -6.567 -6.733 -11.536 1.00 1.43 H new ATOM 425 N ASN A 23 0.324 -2.973 -8.737 1.00 0.65 N ATOM 426 CA ASN A 23 1.251 -1.853 -8.792 1.00 0.70 C ATOM 427 C ASN A 23 2.308 -1.972 -7.698 1.00 0.68 C ATOM 428 O ASN A 23 2.022 -1.860 -6.507 1.00 0.81 O ATOM 429 CB ASN A 23 0.494 -0.530 -8.653 1.00 0.90 C ATOM 430 CG ASN A 23 -0.429 -0.272 -9.837 1.00 1.65 C ATOM 431 OD1 ASN A 23 0.032 -0.007 -10.942 1.00 2.67 O ATOM 432 ND2 ASN A 23 -1.738 -0.346 -9.628 1.00 3.00 N ATOM 0 H ASN A 23 -0.245 -2.979 -7.891 1.00 0.65 H new ATOM 0 HA ASN A 23 1.753 -1.872 -9.759 1.00 0.70 H new ATOM 0 HB2 ASN A 23 -0.091 -0.542 -7.733 1.00 0.90 H new ATOM 0 HB3 ASN A 23 1.208 0.289 -8.565 1.00 0.90 H new ATOM 0 HD21 ASN A 23 -2.387 -0.181 -10.397 1.00 3.00 H new ATOM 0 HD22 ASN A 23 -2.094 -0.568 -8.698 1.00 3.00 H new ATOM 439 N ARG A 24 3.565 -2.143 -8.112 1.00 0.70 N ATOM 440 CA ARG A 24 4.712 -2.297 -7.236 1.00 0.80 C ATOM 441 C ARG A 24 5.372 -0.938 -6.931 1.00 0.86 C ATOM 442 O ARG A 24 6.509 -0.903 -6.458 1.00 1.42 O ATOM 443 CB ARG A 24 5.641 -3.320 -7.933 1.00 1.21 C ATOM 444 CG ARG A 24 5.911 -4.564 -7.071 1.00 2.05 C ATOM 445 CD ARG A 24 6.144 -5.854 -7.874 1.00 3.08 C ATOM 446 NE ARG A 24 7.314 -5.802 -8.770 1.00 2.65 N ATOM 447 CZ ARG A 24 7.481 -6.602 -9.836 1.00 4.21 C ATOM 448 NH1 ARG A 24 6.634 -7.616 -10.048 1.00 5.58 N ATOM 449 NH2 ARG A 24 8.486 -6.384 -10.692 1.00 5.07 N ATOM 0 H ARG A 24 3.813 -2.178 -9.101 1.00 0.70 H new ATOM 0 HA ARG A 24 4.438 -2.673 -6.250 1.00 0.80 H new ATOM 0 HB2 ARG A 24 5.191 -3.628 -8.877 1.00 1.21 H new ATOM 0 HB3 ARG A 24 6.588 -2.838 -8.174 1.00 1.21 H new ATOM 0 HG2 ARG A 24 6.785 -4.376 -6.447 1.00 2.05 H new ATOM 0 HG3 ARG A 24 5.066 -4.716 -6.399 1.00 2.05 H new ATOM 0 HD2 ARG A 24 6.269 -6.684 -7.179 1.00 3.08 H new ATOM 0 HD3 ARG A 24 5.254 -6.066 -8.467 1.00 3.08 H new ATOM 0 HE ARG A 24 8.041 -5.116 -8.568 1.00 2.65 H new ATOM 0 HH11 ARG A 24 5.863 -7.780 -9.401 1.00 5.58 H new ATOM 0 HH12 ARG A 24 6.759 -8.225 -10.857 1.00 5.58 H new ATOM 0 HH21 ARG A 24 9.129 -5.608 -10.536 1.00 5.07 H new ATOM 0 HH22 ARG A 24 8.609 -6.994 -11.500 1.00 5.07 H new ATOM 463 N TYR A 25 4.640 0.159 -7.179 1.00 0.81 N ATOM 464 CA TYR A 25 4.962 1.563 -6.941 1.00 0.79 C ATOM 465 C TYR A 25 3.620 2.283 -6.810 1.00 0.71 C ATOM 466 O TYR A 25 2.613 1.734 -7.250 1.00 1.09 O ATOM 467 CB TYR A 25 5.699 2.160 -8.143 1.00 0.95 C ATOM 468 CG TYR A 25 7.020 1.498 -8.458 1.00 1.14 C ATOM 469 CD1 TYR A 25 8.184 1.915 -7.791 1.00 1.96 C ATOM 470 CD2 TYR A 25 7.077 0.435 -9.378 1.00 2.35 C ATOM 471 CE1 TYR A 25 9.400 1.257 -8.030 1.00 2.08 C ATOM 472 CE2 TYR A 25 8.285 -0.249 -9.587 1.00 2.56 C ATOM 473 CZ TYR A 25 9.444 0.162 -8.908 1.00 1.68 C ATOM 474 OH TYR A 25 10.604 -0.542 -9.043 1.00 1.97 O ATOM 0 H TYR A 25 3.713 0.068 -7.594 1.00 0.81 H new ATOM 0 HA TYR A 25 5.594 1.666 -6.059 1.00 0.79 H new ATOM 0 HB2 TYR A 25 5.054 2.092 -9.019 1.00 0.95 H new ATOM 0 HB3 TYR A 25 5.873 3.220 -7.957 1.00 0.95 H new ATOM 0 HD1 TYR A 25 8.143 2.740 -7.096 1.00 1.96 H new ATOM 0 HD2 TYR A 25 6.191 0.145 -9.924 1.00 2.35 H new ATOM 0 HE1 TYR A 25 10.302 1.592 -7.539 1.00 2.08 H new ATOM 0 HE2 TYR A 25 8.323 -1.087 -10.267 1.00 2.56 H new ATOM 0 HH TYR A 25 10.472 -1.270 -9.686 1.00 1.97 H new ATOM 484 N LEU A 26 3.574 3.466 -6.193 1.00 0.57 N ATOM 485 CA LEU A 26 2.399 4.317 -6.177 1.00 0.58 C ATOM 486 C LEU A 26 2.742 5.586 -6.950 1.00 0.85 C ATOM 487 O LEU A 26 3.917 5.856 -7.194 1.00 1.35 O ATOM 488 CB LEU A 26 2.031 4.656 -4.725 1.00 0.84 C ATOM 489 CG LEU A 26 1.247 3.526 -4.043 1.00 0.96 C ATOM 490 CD1 LEU A 26 1.082 3.814 -2.550 1.00 1.25 C ATOM 491 CD2 LEU A 26 -0.156 3.321 -4.629 1.00 0.99 C ATOM 0 H LEU A 26 4.367 3.858 -5.686 1.00 0.57 H new ATOM 0 HA LEU A 26 1.546 3.817 -6.636 1.00 0.58 H new ATOM 0 HB2 LEU A 26 2.941 4.856 -4.159 1.00 0.84 H new ATOM 0 HB3 LEU A 26 1.437 5.570 -4.707 1.00 0.84 H new ATOM 0 HG LEU A 26 1.832 2.622 -4.214 1.00 0.96 H new ATOM 0 HD11 LEU A 26 0.524 3.003 -2.082 1.00 1.25 H new ATOM 0 HD12 LEU A 26 2.064 3.894 -2.084 1.00 1.25 H new ATOM 0 HD13 LEU A 26 0.540 4.750 -2.418 1.00 1.25 H new ATOM 0 HD21 LEU A 26 -0.655 2.508 -4.102 1.00 0.99 H new ATOM 0 HD22 LEU A 26 -0.735 4.237 -4.515 1.00 0.99 H new ATOM 0 HD23 LEU A 26 -0.076 3.072 -5.687 1.00 0.99 H new ATOM 503 N THR A 27 1.732 6.407 -7.236 1.00 0.72 N ATOM 504 CA THR A 27 1.883 7.773 -7.711 1.00 0.89 C ATOM 505 C THR A 27 1.025 8.672 -6.819 1.00 0.87 C ATOM 506 O THR A 27 0.166 8.164 -6.100 1.00 0.77 O ATOM 507 CB THR A 27 1.438 7.834 -9.176 1.00 1.02 C ATOM 508 OG1 THR A 27 0.085 7.424 -9.280 1.00 0.96 O ATOM 509 CG2 THR A 27 2.325 6.928 -10.038 1.00 1.12 C ATOM 0 H THR A 27 0.756 6.126 -7.139 1.00 0.72 H new ATOM 0 HA THR A 27 2.918 8.111 -7.661 1.00 0.89 H new ATOM 0 HB THR A 27 1.533 8.859 -9.533 1.00 1.02 H new ATOM 0 HG1 THR A 27 -0.198 7.465 -10.217 1.00 0.96 H new ATOM 0 HG21 THR A 27 1.998 6.980 -11.077 1.00 1.12 H new ATOM 0 HG22 THR A 27 3.361 7.259 -9.966 1.00 1.12 H new ATOM 0 HG23 THR A 27 2.247 5.900 -9.685 1.00 1.12 H new ATOM 517 N ARG A 28 1.252 9.994 -6.850 1.00 1.06 N ATOM 518 CA ARG A 28 0.540 10.951 -6.003 1.00 1.10 C ATOM 519 C ARG A 28 -0.968 10.694 -6.045 1.00 0.98 C ATOM 520 O ARG A 28 -1.582 10.448 -5.008 1.00 0.96 O ATOM 521 CB ARG A 28 0.905 12.390 -6.413 1.00 1.30 C ATOM 522 CG ARG A 28 0.339 13.427 -5.428 1.00 1.33 C ATOM 523 CD ARG A 28 1.021 14.802 -5.537 1.00 2.50 C ATOM 524 NE ARG A 28 0.225 15.802 -6.275 1.00 3.52 N ATOM 525 CZ ARG A 28 0.357 16.124 -7.573 1.00 5.31 C ATOM 526 NH1 ARG A 28 1.084 15.344 -8.378 1.00 6.32 N ATOM 527 NH2 ARG A 28 -0.236 17.223 -8.056 1.00 6.83 N ATOM 0 H ARG A 28 1.939 10.427 -7.468 1.00 1.06 H new ATOM 0 HA ARG A 28 0.851 10.818 -4.967 1.00 1.10 H new ATOM 0 HB2 ARG A 28 1.989 12.490 -6.462 1.00 1.30 H new ATOM 0 HB3 ARG A 28 0.521 12.591 -7.413 1.00 1.30 H new ATOM 0 HG2 ARG A 28 -0.730 13.544 -5.608 1.00 1.33 H new ATOM 0 HG3 ARG A 28 0.452 13.052 -4.411 1.00 1.33 H new ATOM 0 HD2 ARG A 28 1.222 15.179 -4.534 1.00 2.50 H new ATOM 0 HD3 ARG A 28 1.985 14.681 -6.031 1.00 2.50 H new ATOM 0 HE ARG A 28 -0.495 16.297 -5.749 1.00 3.52 H new ATOM 0 HH11 ARG A 28 1.536 14.508 -8.007 1.00 6.32 H new ATOM 0 HH12 ARG A 28 1.187 15.584 -9.364 1.00 6.32 H new ATOM 0 HH21 ARG A 28 -0.789 17.817 -7.438 1.00 6.83 H new ATOM 0 HH22 ARG A 28 -0.135 17.466 -9.041 1.00 6.83 H new ATOM 541 N ARG A 29 -1.544 10.703 -7.253 1.00 0.96 N ATOM 542 CA ARG A 29 -2.951 10.392 -7.466 1.00 0.93 C ATOM 543 C ARG A 29 -3.307 9.095 -6.743 1.00 0.84 C ATOM 544 O ARG A 29 -4.092 9.124 -5.800 1.00 0.96 O ATOM 545 CB ARG A 29 -3.259 10.303 -8.971 1.00 1.02 C ATOM 546 CG ARG A 29 -4.739 10.006 -9.276 1.00 2.11 C ATOM 547 CD ARG A 29 -5.658 11.216 -9.036 1.00 3.02 C ATOM 548 NE ARG A 29 -6.217 11.725 -10.301 1.00 3.50 N ATOM 549 CZ ARG A 29 -7.338 11.300 -10.913 1.00 4.69 C ATOM 550 NH1 ARG A 29 -8.143 10.394 -10.353 1.00 6.02 N ATOM 551 NH2 ARG A 29 -7.649 11.792 -12.119 1.00 5.38 N ATOM 0 H ARG A 29 -1.039 10.928 -8.110 1.00 0.96 H new ATOM 0 HA ARG A 29 -3.565 11.192 -7.053 1.00 0.93 H new ATOM 0 HB2 ARG A 29 -2.979 11.242 -9.448 1.00 1.02 H new ATOM 0 HB3 ARG A 29 -2.641 9.523 -9.415 1.00 1.02 H new ATOM 0 HG2 ARG A 29 -4.833 9.686 -10.314 1.00 2.11 H new ATOM 0 HG3 ARG A 29 -5.072 9.175 -8.655 1.00 2.11 H new ATOM 0 HD2 ARG A 29 -6.469 10.931 -8.366 1.00 3.02 H new ATOM 0 HD3 ARG A 29 -5.097 12.008 -8.539 1.00 3.02 H new ATOM 0 HE ARG A 29 -5.702 12.476 -10.760 1.00 3.50 H new ATOM 0 HH11 ARG A 29 -7.915 10.005 -9.438 1.00 6.02 H new ATOM 0 HH12 ARG A 29 -8.986 10.091 -10.840 1.00 6.02 H new ATOM 0 HH21 ARG A 29 -7.040 12.480 -12.562 1.00 5.38 H new ATOM 0 HH22 ARG A 29 -8.495 11.479 -12.595 1.00 5.38 H new ATOM 565 N ARG A 30 -2.722 7.967 -7.158 1.00 0.76 N ATOM 566 CA ARG A 30 -3.115 6.660 -6.645 1.00 0.71 C ATOM 567 C ARG A 30 -2.998 6.617 -5.119 1.00 0.67 C ATOM 568 O ARG A 30 -3.807 5.985 -4.447 1.00 0.70 O ATOM 569 CB ARG A 30 -2.320 5.542 -7.347 1.00 0.76 C ATOM 570 CG ARG A 30 -3.136 4.252 -7.539 1.00 1.07 C ATOM 571 CD ARG A 30 -3.182 3.331 -6.308 1.00 2.15 C ATOM 572 NE ARG A 30 -4.490 2.669 -6.164 1.00 2.16 N ATOM 573 CZ ARG A 30 -4.931 1.653 -6.923 1.00 2.30 C ATOM 574 NH1 ARG A 30 -4.201 1.236 -7.957 1.00 2.43 N ATOM 575 NH2 ARG A 30 -6.097 1.062 -6.642 1.00 3.68 N ATOM 0 H ARG A 30 -1.973 7.938 -7.850 1.00 0.76 H new ATOM 0 HA ARG A 30 -4.166 6.486 -6.876 1.00 0.71 H new ATOM 0 HB2 ARG A 30 -1.983 5.900 -8.320 1.00 0.76 H new ATOM 0 HB3 ARG A 30 -1.428 5.317 -6.763 1.00 0.76 H new ATOM 0 HG2 ARG A 30 -4.156 4.521 -7.813 1.00 1.07 H new ATOM 0 HG3 ARG A 30 -2.717 3.695 -8.377 1.00 1.07 H new ATOM 0 HD2 ARG A 30 -2.400 2.576 -6.391 1.00 2.15 H new ATOM 0 HD3 ARG A 30 -2.969 3.913 -5.411 1.00 2.15 H new ATOM 0 HE ARG A 30 -5.110 3.010 -5.429 1.00 2.16 H new ATOM 0 HH11 ARG A 30 -3.312 1.688 -8.169 1.00 2.43 H new ATOM 0 HH12 ARG A 30 -4.532 0.465 -8.537 1.00 2.43 H new ATOM 0 HH21 ARG A 30 -6.653 1.383 -5.850 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -6.430 0.290 -7.220 1.00 3.68 H new ATOM 589 N ARG A 31 -2.010 7.312 -4.559 1.00 0.69 N ATOM 590 CA ARG A 31 -1.823 7.401 -3.122 1.00 0.78 C ATOM 591 C ARG A 31 -2.988 8.157 -2.449 1.00 0.86 C ATOM 592 O ARG A 31 -3.370 7.815 -1.326 1.00 1.12 O ATOM 593 CB ARG A 31 -0.424 7.963 -2.844 1.00 1.00 C ATOM 594 CG ARG A 31 0.221 7.466 -1.539 1.00 1.15 C ATOM 595 CD ARG A 31 0.189 8.542 -0.459 1.00 2.13 C ATOM 596 NE ARG A 31 -1.200 8.906 -0.155 1.00 4.00 N ATOM 597 CZ ARG A 31 -1.728 10.133 -0.024 1.00 5.59 C ATOM 598 NH1 ARG A 31 -0.997 11.237 -0.185 1.00 5.91 N ATOM 599 NH2 ARG A 31 -3.029 10.232 0.265 1.00 7.30 N ATOM 0 H ARG A 31 -1.316 7.830 -5.097 1.00 0.69 H new ATOM 0 HA ARG A 31 -1.859 6.414 -2.660 1.00 0.78 H new ATOM 0 HB2 ARG A 31 0.229 7.704 -3.678 1.00 1.00 H new ATOM 0 HB3 ARG A 31 -0.484 9.051 -2.812 1.00 1.00 H new ATOM 0 HG2 ARG A 31 -0.304 6.578 -1.186 1.00 1.15 H new ATOM 0 HG3 ARG A 31 1.253 7.171 -1.730 1.00 1.15 H new ATOM 0 HD2 ARG A 31 0.684 8.180 0.442 1.00 2.13 H new ATOM 0 HD3 ARG A 31 0.739 9.421 -0.794 1.00 2.13 H new ATOM 0 HE ARG A 31 -1.846 8.127 -0.027 1.00 4.00 H new ATOM 0 HH11 ARG A 31 -0.006 11.163 -0.415 1.00 5.91 H new ATOM 0 HH12 ARG A 31 -1.429 12.155 -0.078 1.00 5.91 H new ATOM 0 HH21 ARG A 31 -3.592 9.389 0.380 1.00 7.30 H new ATOM 0 HH22 ARG A 31 -3.459 11.151 0.371 1.00 7.30 H new ATOM 613 N ILE A 32 -3.555 9.183 -3.097 1.00 0.79 N ATOM 614 CA ILE A 32 -4.790 9.837 -2.647 1.00 0.86 C ATOM 615 C ILE A 32 -5.983 8.887 -2.839 1.00 0.85 C ATOM 616 O ILE A 32 -6.750 8.675 -1.899 1.00 0.87 O ATOM 617 CB ILE A 32 -4.968 11.232 -3.297 1.00 1.01 C ATOM 618 CG1 ILE A 32 -4.168 12.323 -2.551 1.00 1.13 C ATOM 619 CG2 ILE A 32 -6.435 11.687 -3.271 1.00 1.11 C ATOM 620 CD1 ILE A 32 -2.667 12.317 -2.841 1.00 2.61 C ATOM 0 H ILE A 32 -3.168 9.584 -3.951 1.00 0.79 H new ATOM 0 HA ILE A 32 -4.727 10.042 -1.578 1.00 0.86 H new ATOM 0 HB ILE A 32 -4.609 11.119 -4.320 1.00 1.01 H new ATOM 0 HG12 ILE A 32 -4.573 13.299 -2.818 1.00 1.13 H new ATOM 0 HG13 ILE A 32 -4.319 12.197 -1.479 1.00 1.13 H new ATOM 0 HG21 ILE A 32 -6.520 12.669 -3.736 1.00 1.11 H new ATOM 0 HG22 ILE A 32 -7.048 10.972 -3.820 1.00 1.11 H new ATOM 0 HG23 ILE A 32 -6.780 11.743 -2.239 1.00 1.11 H new ATOM 0 HD11 ILE A 32 -2.184 13.115 -2.276 1.00 2.61 H new ATOM 0 HD12 ILE A 32 -2.243 11.357 -2.547 1.00 2.61 H new ATOM 0 HD13 ILE A 32 -2.502 12.476 -3.907 1.00 2.61 H new ATOM 632 N GLU A 33 -6.069 8.228 -3.999 1.00 0.89 N ATOM 633 CA GLU A 33 -7.131 7.278 -4.300 1.00 0.95 C ATOM 634 C GLU A 33 -7.205 6.176 -3.242 1.00 0.89 C ATOM 635 O GLU A 33 -8.246 5.975 -2.625 1.00 1.04 O ATOM 636 CB GLU A 33 -6.948 6.659 -5.693 1.00 1.16 C ATOM 637 CG GLU A 33 -6.905 7.688 -6.833 1.00 1.73 C ATOM 638 CD GLU A 33 -8.248 8.317 -7.167 1.00 2.70 C ATOM 639 OE1 GLU A 33 -9.272 7.845 -6.635 1.00 3.43 O ATOM 640 OE2 GLU A 33 -8.211 9.259 -7.991 1.00 3.78 O ATOM 0 H GLU A 33 -5.396 8.344 -4.757 1.00 0.89 H new ATOM 0 HA GLU A 33 -8.070 7.831 -4.290 1.00 0.95 H new ATOM 0 HB2 GLU A 33 -6.024 6.081 -5.704 1.00 1.16 H new ATOM 0 HB3 GLU A 33 -7.763 5.960 -5.879 1.00 1.16 H new ATOM 0 HG2 GLU A 33 -6.204 8.479 -6.565 1.00 1.73 H new ATOM 0 HG3 GLU A 33 -6.512 7.204 -7.727 1.00 1.73 H new ATOM 647 N ILE A 34 -6.110 5.464 -2.995 1.00 0.74 N ATOM 648 CA ILE A 34 -6.105 4.272 -2.163 1.00 0.68 C ATOM 649 C ILE A 34 -6.378 4.637 -0.705 1.00 0.62 C ATOM 650 O ILE A 34 -7.168 3.970 -0.035 1.00 0.63 O ATOM 651 CB ILE A 34 -4.794 3.508 -2.373 1.00 0.70 C ATOM 652 CG1 ILE A 34 -4.922 2.069 -1.868 1.00 0.97 C ATOM 653 CG2 ILE A 34 -3.598 4.199 -1.720 1.00 1.09 C ATOM 654 CD1 ILE A 34 -3.609 1.322 -2.091 1.00 1.33 C ATOM 0 H ILE A 34 -5.193 5.703 -3.372 1.00 0.74 H new ATOM 0 HA ILE A 34 -6.912 3.601 -2.457 1.00 0.68 H new ATOM 0 HB ILE A 34 -4.606 3.495 -3.447 1.00 0.70 H new ATOM 0 HG12 ILE A 34 -5.176 2.067 -0.808 1.00 0.97 H new ATOM 0 HG13 ILE A 34 -5.733 1.562 -2.391 1.00 0.97 H new ATOM 0 HG21 ILE A 34 -2.696 3.614 -1.901 1.00 1.09 H new ATOM 0 HG22 ILE A 34 -3.476 5.195 -2.146 1.00 1.09 H new ATOM 0 HG23 ILE A 34 -3.767 4.282 -0.646 1.00 1.09 H new ATOM 0 HD11 ILE A 34 -3.707 0.298 -1.729 1.00 1.33 H new ATOM 0 HD12 ILE A 34 -3.373 1.310 -3.155 1.00 1.33 H new ATOM 0 HD13 ILE A 34 -2.808 1.824 -1.548 1.00 1.33 H new ATOM 666 N ALA A 35 -5.755 5.730 -0.243 1.00 0.63 N ATOM 667 CA ALA A 35 -5.998 6.305 1.066 1.00 0.64 C ATOM 668 C ALA A 35 -7.500 6.435 1.296 1.00 0.69 C ATOM 669 O ALA A 35 -8.013 5.909 2.284 1.00 0.77 O ATOM 670 CB ALA A 35 -5.292 7.662 1.170 1.00 0.68 C ATOM 0 H ALA A 35 -5.058 6.240 -0.786 1.00 0.63 H new ATOM 0 HA ALA A 35 -5.593 5.654 1.841 1.00 0.64 H new ATOM 0 HB1 ALA A 35 -5.475 8.093 2.154 1.00 0.68 H new ATOM 0 HB2 ALA A 35 -4.220 7.526 1.027 1.00 0.68 H new ATOM 0 HB3 ALA A 35 -5.678 8.333 0.402 1.00 0.68 H new ATOM 676 N HIS A 36 -8.208 7.095 0.371 1.00 0.71 N ATOM 677 CA HIS A 36 -9.635 7.332 0.568 1.00 0.80 C ATOM 678 C HIS A 36 -10.514 6.168 0.095 1.00 0.92 C ATOM 679 O HIS A 36 -11.692 6.124 0.437 1.00 1.28 O ATOM 680 CB HIS A 36 -10.060 8.711 0.046 1.00 1.12 C ATOM 681 CG HIS A 36 -9.932 8.954 -1.436 1.00 1.34 C ATOM 682 ND1 HIS A 36 -10.534 8.232 -2.442 1.00 2.81 N ATOM 683 CD2 HIS A 36 -9.418 10.091 -1.998 1.00 1.97 C ATOM 684 CE1 HIS A 36 -10.364 8.917 -3.588 1.00 3.66 C ATOM 685 NE2 HIS A 36 -9.690 10.058 -3.367 1.00 3.01 N ATOM 0 H HIS A 36 -7.824 7.465 -0.499 1.00 0.71 H new ATOM 0 HA HIS A 36 -9.810 7.363 1.643 1.00 0.80 H new ATOM 0 HB2 HIS A 36 -11.101 8.873 0.327 1.00 1.12 H new ATOM 0 HB3 HIS A 36 -9.469 9.466 0.565 1.00 1.12 H new ATOM 0 HD2 HIS A 36 -8.894 10.876 -1.474 1.00 1.97 H new ATOM 0 HE1 HIS A 36 -10.721 8.593 -4.554 1.00 3.66 H new ATOM 0 HE2 HIS A 36 -9.429 10.759 -4.060 1.00 3.01 H new ATOM 693 N ALA A 37 -9.967 5.228 -0.682 1.00 0.89 N ATOM 694 CA ALA A 37 -10.688 4.050 -1.150 1.00 1.07 C ATOM 695 C ALA A 37 -10.765 2.965 -0.072 1.00 1.06 C ATOM 696 O ALA A 37 -11.813 2.338 0.059 1.00 1.36 O ATOM 697 CB ALA A 37 -10.077 3.510 -2.442 1.00 1.24 C ATOM 0 H ALA A 37 -9.000 5.268 -1.005 1.00 0.89 H new ATOM 0 HA ALA A 37 -11.711 4.358 -1.367 1.00 1.07 H new ATOM 0 HB1 ALA A 37 -10.634 2.632 -2.769 1.00 1.24 H new ATOM 0 HB2 ALA A 37 -10.123 4.277 -3.215 1.00 1.24 H new ATOM 0 HB3 ALA A 37 -9.037 3.235 -2.266 1.00 1.24 H new ATOM 703 N LEU A 38 -9.692 2.737 0.703 1.00 0.86 N ATOM 704 CA LEU A 38 -9.851 2.032 1.969 1.00 0.96 C ATOM 705 C LEU A 38 -10.420 3.026 2.988 1.00 1.30 C ATOM 706 O LEU A 38 -11.636 3.136 3.120 1.00 2.72 O ATOM 707 CB LEU A 38 -8.543 1.378 2.473 1.00 1.08 C ATOM 708 CG LEU A 38 -8.138 -0.007 1.927 1.00 0.87 C ATOM 709 CD1 LEU A 38 -9.345 -0.901 1.635 1.00 2.10 C ATOM 710 CD2 LEU A 38 -7.189 0.047 0.725 1.00 0.93 C ATOM 0 H LEU A 38 -8.739 3.022 0.479 1.00 0.86 H new ATOM 0 HA LEU A 38 -10.538 1.198 1.825 1.00 0.96 H new ATOM 0 HB2 LEU A 38 -7.727 2.068 2.258 1.00 1.08 H new ATOM 0 HB3 LEU A 38 -8.613 1.296 3.558 1.00 1.08 H new ATOM 0 HG LEU A 38 -7.573 -0.463 2.740 1.00 0.87 H new ATOM 0 HD11 LEU A 38 -9.002 -1.863 1.253 1.00 2.10 H new ATOM 0 HD12 LEU A 38 -9.913 -1.056 2.552 1.00 2.10 H new ATOM 0 HD13 LEU A 38 -9.981 -0.422 0.891 1.00 2.10 H new ATOM 0 HD21 LEU A 38 -6.953 -0.967 0.402 1.00 0.93 H new ATOM 0 HD22 LEU A 38 -7.668 0.586 -0.093 1.00 0.93 H new ATOM 0 HD23 LEU A 38 -6.270 0.560 1.009 1.00 0.93 H new ATOM 722 N CYS A 39 -9.538 3.732 3.702 1.00 0.71 N ATOM 723 CA CYS A 39 -9.807 4.555 4.892 1.00 0.69 C ATOM 724 C CYS A 39 -8.485 4.801 5.633 1.00 0.66 C ATOM 725 O CYS A 39 -8.431 4.807 6.861 1.00 0.84 O ATOM 726 CB CYS A 39 -10.827 3.890 5.839 1.00 0.94 C ATOM 727 SG CYS A 39 -10.251 2.244 6.330 1.00 2.90 S ATOM 0 H CYS A 39 -8.550 3.747 3.449 1.00 0.71 H new ATOM 0 HA CYS A 39 -10.242 5.499 4.564 1.00 0.69 H new ATOM 0 HB2 CYS A 39 -10.971 4.511 6.723 1.00 0.94 H new ATOM 0 HB3 CYS A 39 -11.795 3.811 5.344 1.00 0.94 H new ATOM 0 HG CYS A 39 -11.121 1.700 7.128 1.00 2.90 H new ATOM 733 N LEU A 40 -7.399 4.975 4.876 1.00 0.53 N ATOM 734 CA LEU A 40 -6.019 4.971 5.343 1.00 0.47 C ATOM 735 C LEU A 40 -5.389 6.325 4.977 1.00 0.48 C ATOM 736 O LEU A 40 -5.935 7.056 4.157 1.00 0.58 O ATOM 737 CB LEU A 40 -5.294 3.788 4.670 1.00 0.48 C ATOM 738 CG LEU A 40 -5.287 2.469 5.477 1.00 0.67 C ATOM 739 CD1 LEU A 40 -6.674 2.013 5.921 1.00 1.10 C ATOM 740 CD2 LEU A 40 -4.641 1.347 4.656 1.00 0.79 C ATOM 0 H LEU A 40 -7.467 5.130 3.870 1.00 0.53 H new ATOM 0 HA LEU A 40 -5.946 4.845 6.423 1.00 0.47 H new ATOM 0 HB2 LEU A 40 -5.761 3.600 3.703 1.00 0.48 H new ATOM 0 HB3 LEU A 40 -4.262 4.080 4.474 1.00 0.48 H new ATOM 0 HG LEU A 40 -4.709 2.678 6.377 1.00 0.67 H new ATOM 0 HD11 LEU A 40 -6.589 1.082 6.481 1.00 1.10 H new ATOM 0 HD12 LEU A 40 -7.123 2.778 6.555 1.00 1.10 H new ATOM 0 HD13 LEU A 40 -7.302 1.853 5.045 1.00 1.10 H new ATOM 0 HD21 LEU A 40 -4.643 0.424 5.236 1.00 0.79 H new ATOM 0 HD22 LEU A 40 -5.206 1.198 3.736 1.00 0.79 H new ATOM 0 HD23 LEU A 40 -3.614 1.620 4.411 1.00 0.79 H new ATOM 752 N THR A 41 -4.260 6.685 5.594 1.00 0.70 N ATOM 753 CA THR A 41 -3.577 7.965 5.412 1.00 0.78 C ATOM 754 C THR A 41 -2.359 7.840 4.481 1.00 0.69 C ATOM 755 O THR A 41 -1.953 6.745 4.094 1.00 0.69 O ATOM 756 CB THR A 41 -3.180 8.528 6.793 1.00 0.91 C ATOM 757 OG1 THR A 41 -2.972 7.499 7.743 1.00 1.10 O ATOM 758 CG2 THR A 41 -4.266 9.461 7.327 1.00 1.22 C ATOM 0 H THR A 41 -3.782 6.072 6.255 1.00 0.70 H new ATOM 0 HA THR A 41 -4.261 8.660 4.925 1.00 0.78 H new ATOM 0 HB THR A 41 -2.248 9.074 6.650 1.00 0.91 H new ATOM 0 HG1 THR A 41 -2.721 7.894 8.604 1.00 1.10 H new ATOM 0 HG21 THR A 41 -3.967 9.847 8.301 1.00 1.22 H new ATOM 0 HG22 THR A 41 -4.405 10.291 6.635 1.00 1.22 H new ATOM 0 HG23 THR A 41 -5.202 8.911 7.426 1.00 1.22 H new ATOM 766 N GLU A 42 -1.743 8.977 4.140 1.00 0.95 N ATOM 767 CA GLU A 42 -0.558 9.015 3.295 1.00 1.02 C ATOM 768 C GLU A 42 0.587 8.210 3.889 1.00 0.77 C ATOM 769 O GLU A 42 1.033 7.225 3.296 1.00 0.74 O ATOM 770 CB GLU A 42 -0.125 10.474 3.073 1.00 1.52 C ATOM 771 CG GLU A 42 1.275 10.574 2.441 1.00 2.55 C ATOM 772 CD GLU A 42 1.373 11.727 1.461 1.00 3.00 C ATOM 773 OE1 GLU A 42 1.078 12.863 1.877 1.00 3.92 O ATOM 774 OE2 GLU A 42 1.588 11.414 0.267 1.00 3.64 O ATOM 0 H GLU A 42 -2.058 9.897 4.447 1.00 0.95 H new ATOM 0 HA GLU A 42 -0.813 8.560 2.338 1.00 1.02 H new ATOM 0 HB2 GLU A 42 -0.849 10.972 2.429 1.00 1.52 H new ATOM 0 HB3 GLU A 42 -0.130 11.002 4.027 1.00 1.52 H new ATOM 0 HG2 GLU A 42 2.020 10.701 3.227 1.00 2.55 H new ATOM 0 HG3 GLU A 42 1.509 9.641 1.928 1.00 2.55 H new ATOM 781 N ARG A 43 1.064 8.644 5.060 1.00 0.81 N ATOM 782 CA ARG A 43 2.184 7.985 5.713 1.00 0.78 C ATOM 783 C ARG A 43 1.873 6.507 5.918 1.00 0.63 C ATOM 784 O ARG A 43 2.773 5.681 5.987 1.00 0.81 O ATOM 785 CB ARG A 43 2.607 8.705 7.007 1.00 1.11 C ATOM 786 CG ARG A 43 1.828 8.393 8.300 1.00 2.32 C ATOM 787 CD ARG A 43 0.348 8.813 8.271 1.00 2.85 C ATOM 788 NE ARG A 43 -0.081 9.467 9.521 1.00 3.78 N ATOM 789 CZ ARG A 43 -0.200 8.886 10.727 1.00 4.45 C ATOM 790 NH1 ARG A 43 0.096 7.593 10.878 1.00 5.18 N ATOM 791 NH2 ARG A 43 -0.606 9.610 11.778 1.00 5.36 N ATOM 0 H ARG A 43 0.690 9.445 5.568 1.00 0.81 H new ATOM 0 HA ARG A 43 3.054 8.046 5.059 1.00 0.78 H new ATOM 0 HB2 ARG A 43 3.657 8.477 7.187 1.00 1.11 H new ATOM 0 HB3 ARG A 43 2.540 9.778 6.828 1.00 1.11 H new ATOM 0 HG2 ARG A 43 1.885 7.322 8.494 1.00 2.32 H new ATOM 0 HG3 ARG A 43 2.318 8.894 9.134 1.00 2.32 H new ATOM 0 HD2 ARG A 43 0.183 9.493 7.435 1.00 2.85 H new ATOM 0 HD3 ARG A 43 -0.272 7.934 8.094 1.00 2.85 H new ATOM 0 HE ARG A 43 -0.310 10.459 9.465 1.00 3.78 H new ATOM 0 HH11 ARG A 43 0.413 7.045 10.078 1.00 5.18 H new ATOM 0 HH12 ARG A 43 0.005 7.153 11.794 1.00 5.18 H new ATOM 0 HH21 ARG A 43 -0.824 10.600 11.662 1.00 5.36 H new ATOM 0 HH22 ARG A 43 -0.697 9.172 12.695 1.00 5.36 H new ATOM 805 N GLN A 44 0.584 6.176 6.000 1.00 0.48 N ATOM 806 CA GLN A 44 0.111 4.859 6.343 1.00 0.64 C ATOM 807 C GLN A 44 0.342 3.979 5.132 1.00 0.56 C ATOM 808 O GLN A 44 1.011 2.946 5.217 1.00 0.56 O ATOM 809 CB GLN A 44 -1.362 5.007 6.740 1.00 1.07 C ATOM 810 CG GLN A 44 -2.258 3.832 6.357 1.00 1.37 C ATOM 811 CD GLN A 44 -1.787 2.547 7.042 1.00 2.12 C ATOM 812 OE1 GLN A 44 -1.723 1.490 6.425 1.00 3.45 O ATOM 813 NE2 GLN A 44 -1.420 2.637 8.319 1.00 2.66 N ATOM 0 H GLN A 44 -0.169 6.841 5.823 1.00 0.48 H new ATOM 0 HA GLN A 44 0.629 4.396 7.183 1.00 0.64 H new ATOM 0 HB2 GLN A 44 -1.419 5.150 7.819 1.00 1.07 H new ATOM 0 HB3 GLN A 44 -1.758 5.911 6.277 1.00 1.07 H new ATOM 0 HG2 GLN A 44 -3.288 4.046 6.642 1.00 1.37 H new ATOM 0 HG3 GLN A 44 -2.248 3.698 5.275 1.00 1.37 H new ATOM 0 HE21 GLN A 44 -1.485 3.531 8.806 1.00 2.66 H new ATOM 0 HE22 GLN A 44 -1.074 1.812 8.810 1.00 2.66 H new ATOM 822 N ILE A 45 -0.200 4.421 3.995 1.00 0.53 N ATOM 823 CA ILE A 45 -0.064 3.663 2.774 1.00 0.53 C ATOM 824 C ILE A 45 1.424 3.551 2.478 1.00 0.53 C ATOM 825 O ILE A 45 1.910 2.469 2.159 1.00 0.61 O ATOM 826 CB ILE A 45 -0.852 4.339 1.645 1.00 0.53 C ATOM 827 CG1 ILE A 45 -2.373 4.298 1.892 1.00 0.77 C ATOM 828 CG2 ILE A 45 -0.501 3.700 0.301 1.00 0.62 C ATOM 829 CD1 ILE A 45 -3.004 2.907 1.809 1.00 1.25 C ATOM 0 H ILE A 45 -0.728 5.289 3.906 1.00 0.53 H new ATOM 0 HA ILE A 45 -0.480 2.660 2.869 1.00 0.53 H new ATOM 0 HB ILE A 45 -0.563 5.390 1.624 1.00 0.53 H new ATOM 0 HG12 ILE A 45 -2.577 4.715 2.878 1.00 0.77 H new ATOM 0 HG13 ILE A 45 -2.862 4.946 1.165 1.00 0.77 H new ATOM 0 HG21 ILE A 45 -1.067 4.188 -0.493 1.00 0.62 H new ATOM 0 HG22 ILE A 45 0.566 3.816 0.111 1.00 0.62 H new ATOM 0 HG23 ILE A 45 -0.752 2.640 0.326 1.00 0.62 H new ATOM 0 HD11 ILE A 45 -4.075 2.982 1.997 1.00 1.25 H new ATOM 0 HD12 ILE A 45 -2.838 2.491 0.815 1.00 1.25 H new ATOM 0 HD13 ILE A 45 -2.549 2.256 2.556 1.00 1.25 H new ATOM 841 N LYS A 46 2.154 4.660 2.615 1.00 0.51 N ATOM 842 CA LYS A 46 3.578 4.665 2.349 1.00 0.54 C ATOM 843 C LYS A 46 4.320 3.674 3.253 1.00 0.53 C ATOM 844 O LYS A 46 5.115 2.899 2.739 1.00 0.59 O ATOM 845 CB LYS A 46 4.127 6.095 2.424 1.00 0.60 C ATOM 846 CG LYS A 46 5.540 6.231 1.831 1.00 0.94 C ATOM 847 CD LYS A 46 5.682 5.766 0.368 1.00 2.45 C ATOM 848 CE LYS A 46 4.641 6.354 -0.600 1.00 3.90 C ATOM 849 NZ LYS A 46 4.666 7.831 -0.630 1.00 4.40 N ATOM 0 H LYS A 46 1.775 5.560 2.909 1.00 0.51 H new ATOM 0 HA LYS A 46 3.752 4.315 1.331 1.00 0.54 H new ATOM 0 HB2 LYS A 46 3.451 6.766 1.894 1.00 0.60 H new ATOM 0 HB3 LYS A 46 4.144 6.417 3.465 1.00 0.60 H new ATOM 0 HG2 LYS A 46 5.845 7.275 1.895 1.00 0.94 H new ATOM 0 HG3 LYS A 46 6.233 5.658 2.447 1.00 0.94 H new ATOM 0 HD2 LYS A 46 6.678 6.030 0.013 1.00 2.45 H new ATOM 0 HD3 LYS A 46 5.611 4.679 0.339 1.00 2.45 H new ATOM 0 HE2 LYS A 46 4.825 5.970 -1.603 1.00 3.90 H new ATOM 0 HE3 LYS A 46 3.647 6.017 -0.308 1.00 3.90 H new ATOM 0 HZ1 LYS A 46 3.947 8.177 -1.297 1.00 4.40 H new ATOM 0 HZ2 LYS A 46 4.463 8.201 0.321 1.00 4.40 H new ATOM 0 HZ3 LYS A 46 5.606 8.156 -0.935 1.00 4.40 H new ATOM 863 N ILE A 47 4.075 3.669 4.568 1.00 0.52 N ATOM 864 CA ILE A 47 4.724 2.741 5.495 1.00 0.50 C ATOM 865 C ILE A 47 4.469 1.294 5.070 1.00 0.48 C ATOM 866 O ILE A 47 5.423 0.524 4.907 1.00 0.51 O ATOM 867 CB ILE A 47 4.287 3.020 6.949 1.00 0.53 C ATOM 868 CG1 ILE A 47 5.063 4.245 7.468 1.00 0.63 C ATOM 869 CG2 ILE A 47 4.548 1.819 7.877 1.00 0.61 C ATOM 870 CD1 ILE A 47 4.454 4.849 8.737 1.00 2.12 C ATOM 0 H ILE A 47 3.421 4.309 5.018 1.00 0.52 H new ATOM 0 HA ILE A 47 5.802 2.899 5.458 1.00 0.50 H new ATOM 0 HB ILE A 47 3.213 3.206 6.952 1.00 0.53 H new ATOM 0 HG12 ILE A 47 6.094 3.956 7.669 1.00 0.63 H new ATOM 0 HG13 ILE A 47 5.092 5.006 6.688 1.00 0.63 H new ATOM 0 HG21 ILE A 47 4.224 2.064 8.889 1.00 0.61 H new ATOM 0 HG22 ILE A 47 3.992 0.954 7.517 1.00 0.61 H new ATOM 0 HG23 ILE A 47 5.613 1.589 7.883 1.00 0.61 H new ATOM 0 HD11 ILE A 47 5.047 5.708 9.052 1.00 2.12 H new ATOM 0 HD12 ILE A 47 3.432 5.168 8.534 1.00 2.12 H new ATOM 0 HD13 ILE A 47 4.450 4.101 9.530 1.00 2.12 H new ATOM 882 N TRP A 48 3.197 0.914 4.900 1.00 0.45 N ATOM 883 CA TRP A 48 2.886 -0.467 4.555 1.00 0.45 C ATOM 884 C TRP A 48 3.500 -0.799 3.189 1.00 0.47 C ATOM 885 O TRP A 48 4.237 -1.777 3.091 1.00 0.45 O ATOM 886 CB TRP A 48 1.379 -0.759 4.685 1.00 0.47 C ATOM 887 CG TRP A 48 0.975 -2.208 4.569 1.00 0.48 C ATOM 888 CD1 TRP A 48 0.736 -3.075 5.581 1.00 0.49 C ATOM 889 CD2 TRP A 48 0.743 -2.971 3.352 1.00 0.55 C ATOM 890 NE1 TRP A 48 0.390 -4.314 5.067 1.00 0.54 N ATOM 891 CE2 TRP A 48 0.404 -4.323 3.688 1.00 0.55 C ATOM 892 CE3 TRP A 48 0.701 -2.619 1.992 1.00 0.69 C ATOM 893 CZ2 TRP A 48 0.122 -5.289 2.698 1.00 0.60 C ATOM 894 CZ3 TRP A 48 0.500 -3.593 1.013 1.00 0.74 C ATOM 895 CH2 TRP A 48 0.252 -4.908 1.371 1.00 0.65 C ATOM 0 H TRP A 48 2.389 1.530 4.994 1.00 0.45 H new ATOM 0 HA TRP A 48 3.345 -1.149 5.271 1.00 0.45 H new ATOM 0 HB2 TRP A 48 1.038 -0.383 5.650 1.00 0.47 H new ATOM 0 HB3 TRP A 48 0.852 -0.192 3.918 1.00 0.47 H new ATOM 0 HD1 TRP A 48 0.805 -2.836 6.632 1.00 0.49 H new ATOM 0 HE1 TRP A 48 0.153 -5.124 5.640 1.00 0.54 H new ATOM 0 HE3 TRP A 48 0.825 -1.586 1.702 1.00 0.69 H new ATOM 0 HZ2 TRP A 48 -0.184 -6.290 2.965 1.00 0.60 H new ATOM 0 HZ3 TRP A 48 0.538 -3.320 -0.031 1.00 0.74 H new ATOM 0 HH2 TRP A 48 0.158 -5.655 0.597 1.00 0.65 H new ATOM 906 N PHE A 49 3.300 0.047 2.165 1.00 0.52 N ATOM 907 CA PHE A 49 3.927 -0.124 0.851 1.00 0.59 C ATOM 908 C PHE A 49 5.456 -0.176 0.931 1.00 0.63 C ATOM 909 O PHE A 49 6.055 -0.855 0.105 1.00 0.81 O ATOM 910 CB PHE A 49 3.501 0.938 -0.186 1.00 0.63 C ATOM 911 CG PHE A 49 2.241 0.617 -0.980 1.00 0.69 C ATOM 912 CD1 PHE A 49 1.042 0.370 -0.288 1.00 0.67 C ATOM 913 CD2 PHE A 49 2.238 0.637 -2.390 1.00 0.92 C ATOM 914 CE1 PHE A 49 -0.137 0.072 -0.992 1.00 0.81 C ATOM 915 CE2 PHE A 49 1.049 0.360 -3.094 1.00 1.11 C ATOM 916 CZ PHE A 49 -0.125 0.035 -2.394 1.00 1.03 C ATOM 0 H PHE A 49 2.698 0.868 2.228 1.00 0.52 H new ATOM 0 HA PHE A 49 3.558 -1.089 0.504 1.00 0.59 H new ATOM 0 HB2 PHE A 49 3.351 1.885 0.332 1.00 0.63 H new ATOM 0 HB3 PHE A 49 4.323 1.085 -0.887 1.00 0.63 H new ATOM 0 HD1 PHE A 49 1.027 0.410 0.791 1.00 0.67 H new ATOM 0 HD2 PHE A 49 3.146 0.864 -2.930 1.00 0.92 H new ATOM 0 HE1 PHE A 49 -1.052 -0.128 -0.454 1.00 0.81 H new ATOM 0 HE2 PHE A 49 1.040 0.398 -4.173 1.00 1.11 H new ATOM 0 HZ PHE A 49 -1.017 -0.243 -2.935 1.00 1.03 H new ATOM 926 N GLN A 50 6.087 0.549 1.857 1.00 0.61 N ATOM 927 CA GLN A 50 7.535 0.591 2.014 1.00 0.66 C ATOM 928 C GLN A 50 8.040 -0.740 2.567 1.00 0.57 C ATOM 929 O GLN A 50 8.940 -1.347 1.984 1.00 0.60 O ATOM 930 CB GLN A 50 7.924 1.796 2.888 1.00 0.78 C ATOM 931 CG GLN A 50 9.415 1.867 3.254 1.00 0.68 C ATOM 932 CD GLN A 50 9.753 1.080 4.519 1.00 2.35 C ATOM 933 OE1 GLN A 50 10.467 0.086 4.469 1.00 3.89 O ATOM 934 NE2 GLN A 50 9.248 1.524 5.668 1.00 2.84 N ATOM 0 H GLN A 50 5.592 1.134 2.530 1.00 0.61 H new ATOM 0 HA GLN A 50 8.018 0.729 1.046 1.00 0.66 H new ATOM 0 HB2 GLN A 50 7.648 2.712 2.365 1.00 0.78 H new ATOM 0 HB3 GLN A 50 7.339 1.765 3.807 1.00 0.78 H new ATOM 0 HG2 GLN A 50 10.007 1.482 2.423 1.00 0.68 H new ATOM 0 HG3 GLN A 50 9.701 2.910 3.393 1.00 0.68 H new ATOM 0 HE21 GLN A 50 8.656 2.355 5.678 1.00 2.84 H new ATOM 0 HE22 GLN A 50 9.453 1.033 6.538 1.00 2.84 H new ATOM 943 N ASN A 51 7.468 -1.198 3.685 1.00 0.51 N ATOM 944 CA ASN A 51 7.865 -2.486 4.256 1.00 0.50 C ATOM 945 C ASN A 51 7.615 -3.580 3.223 1.00 0.49 C ATOM 946 O ASN A 51 8.507 -4.367 2.906 1.00 0.61 O ATOM 947 CB ASN A 51 7.093 -2.782 5.549 1.00 0.56 C ATOM 948 CG ASN A 51 7.815 -2.263 6.788 1.00 1.51 C ATOM 949 OD1 ASN A 51 8.316 -3.044 7.589 1.00 2.54 O ATOM 950 ND2 ASN A 51 7.875 -0.948 6.971 1.00 2.64 N ATOM 0 H ASN A 51 6.741 -0.705 4.204 1.00 0.51 H new ATOM 0 HA ASN A 51 8.924 -2.452 4.510 1.00 0.50 H new ATOM 0 HB2 ASN A 51 6.104 -2.327 5.491 1.00 0.56 H new ATOM 0 HB3 ASN A 51 6.944 -3.858 5.642 1.00 0.56 H new ATOM 0 HD21 ASN A 51 8.346 -0.568 7.792 1.00 2.64 H new ATOM 0 HD22 ASN A 51 7.450 -0.318 6.290 1.00 2.64 H new ATOM 957 N ARG A 52 6.404 -3.591 2.663 1.00 0.46 N ATOM 958 CA ARG A 52 5.967 -4.409 1.559 1.00 0.53 C ATOM 959 C ARG A 52 6.701 -3.997 0.269 1.00 0.92 C ATOM 960 O ARG A 52 6.074 -3.584 -0.703 1.00 2.31 O ATOM 961 CB ARG A 52 4.451 -4.191 1.527 1.00 0.68 C ATOM 962 CG ARG A 52 3.641 -5.234 0.784 1.00 0.75 C ATOM 963 CD ARG A 52 3.385 -4.903 -0.669 1.00 1.74 C ATOM 964 NE ARG A 52 2.844 -3.559 -0.771 1.00 3.19 N ATOM 965 CZ ARG A 52 2.998 -2.701 -1.778 1.00 4.94 C ATOM 966 NH1 ARG A 52 4.208 -2.212 -2.052 1.00 6.15 N ATOM 967 NH2 ARG A 52 1.921 -2.358 -2.484 1.00 6.09 N ATOM 0 H ARG A 52 5.660 -2.981 3.002 1.00 0.46 H new ATOM 0 HA ARG A 52 6.195 -5.470 1.660 1.00 0.53 H new ATOM 0 HB2 ARG A 52 4.090 -4.144 2.554 1.00 0.68 H new ATOM 0 HB3 ARG A 52 4.254 -3.219 1.076 1.00 0.68 H new ATOM 0 HG2 ARG A 52 4.162 -6.190 0.841 1.00 0.75 H new ATOM 0 HG3 ARG A 52 2.684 -5.362 1.290 1.00 0.75 H new ATOM 0 HD2 ARG A 52 4.311 -4.978 -1.239 1.00 1.74 H new ATOM 0 HD3 ARG A 52 2.687 -5.621 -1.099 1.00 1.74 H new ATOM 0 HE ARG A 52 2.283 -3.236 0.017 1.00 3.19 H new ATOM 0 HH11 ARG A 52 5.012 -2.495 -1.491 1.00 6.15 H new ATOM 0 HH12 ARG A 52 4.330 -1.555 -2.822 1.00 6.15 H new ATOM 0 HH21 ARG A 52 1.010 -2.751 -2.247 1.00 6.09 H new ATOM 0 HH22 ARG A 52 2.008 -1.703 -3.261 1.00 6.09 H new ATOM 981 N ARG A 53 8.036 -4.096 0.242 1.00 0.76 N ATOM 982 CA ARG A 53 8.871 -3.716 -0.895 1.00 0.72 C ATOM 983 C ARG A 53 10.347 -4.018 -0.656 1.00 0.54 C ATOM 984 O ARG A 53 11.036 -4.440 -1.593 1.00 0.58 O ATOM 985 CB ARG A 53 8.715 -2.227 -1.250 1.00 1.06 C ATOM 986 CG ARG A 53 7.974 -2.014 -2.575 1.00 1.59 C ATOM 987 CD ARG A 53 8.914 -2.050 -3.785 1.00 2.61 C ATOM 988 NE ARG A 53 9.443 -3.407 -3.987 1.00 4.41 N ATOM 989 CZ ARG A 53 9.244 -4.119 -5.101 1.00 6.12 C ATOM 990 NH1 ARG A 53 9.308 -3.517 -6.294 1.00 6.69 N ATOM 991 NH2 ARG A 53 8.971 -5.423 -5.013 1.00 7.71 N ATOM 0 H ARG A 53 8.575 -4.452 1.032 1.00 0.76 H new ATOM 0 HA ARG A 53 8.521 -4.321 -1.731 1.00 0.72 H new ATOM 0 HB2 ARG A 53 8.175 -1.721 -0.450 1.00 1.06 H new ATOM 0 HB3 ARG A 53 9.701 -1.766 -1.311 1.00 1.06 H new ATOM 0 HG2 ARG A 53 7.211 -2.784 -2.689 1.00 1.59 H new ATOM 0 HG3 ARG A 53 7.457 -1.055 -2.549 1.00 1.59 H new ATOM 0 HD2 ARG A 53 8.380 -1.725 -4.678 1.00 2.61 H new ATOM 0 HD3 ARG A 53 9.737 -1.351 -3.634 1.00 2.61 H new ATOM 0 HE ARG A 53 9.991 -3.828 -3.237 1.00 4.41 H new ATOM 0 HH11 ARG A 53 9.508 -2.518 -6.351 1.00 6.69 H new ATOM 0 HH12 ARG A 53 9.157 -4.057 -7.146 1.00 6.69 H new ATOM 0 HH21 ARG A 53 8.915 -5.872 -4.099 1.00 7.71 H new ATOM 0 HH22 ARG A 53 8.818 -5.970 -5.860 1.00 7.71 H new ATOM 1005 N MET A 54 10.835 -3.771 0.563 1.00 0.60 N ATOM 1006 CA MET A 54 12.109 -4.252 1.025 1.00 0.81 C ATOM 1007 C MET A 54 12.092 -5.786 0.930 1.00 0.88 C ATOM 1008 O MET A 54 11.031 -6.408 0.954 1.00 0.89 O ATOM 1009 CB MET A 54 12.310 -3.671 2.443 1.00 0.99 C ATOM 1010 CG MET A 54 12.868 -4.689 3.428 1.00 1.22 C ATOM 1011 SD MET A 54 13.203 -4.127 5.119 1.00 1.63 S ATOM 1012 CE MET A 54 14.567 -2.979 4.838 1.00 3.51 C ATOM 0 H MET A 54 10.334 -3.219 1.259 1.00 0.60 H new ATOM 0 HA MET A 54 12.964 -3.931 0.429 1.00 0.81 H new ATOM 0 HB2 MET A 54 12.986 -2.818 2.388 1.00 0.99 H new ATOM 0 HB3 MET A 54 11.356 -3.298 2.816 1.00 0.99 H new ATOM 0 HG2 MET A 54 12.167 -5.522 3.484 1.00 1.22 H new ATOM 0 HG3 MET A 54 13.797 -5.082 3.015 1.00 1.22 H new ATOM 0 HE1 MET A 54 14.954 -2.632 5.796 1.00 3.51 H new ATOM 0 HE2 MET A 54 15.361 -3.485 4.288 1.00 3.51 H new ATOM 0 HE3 MET A 54 14.211 -2.126 4.260 1.00 3.51 H new ATOM 1022 N LYS A 55 13.276 -6.377 0.756 1.00 1.18 N ATOM 1023 CA LYS A 55 13.480 -7.795 0.479 1.00 1.44 C ATOM 1024 C LYS A 55 13.222 -8.131 -0.998 1.00 1.37 C ATOM 1025 O LYS A 55 13.435 -9.266 -1.413 1.00 1.69 O ATOM 1026 CB LYS A 55 12.674 -8.686 1.441 1.00 1.62 C ATOM 1027 CG LYS A 55 13.414 -9.995 1.736 1.00 3.00 C ATOM 1028 CD LYS A 55 12.566 -11.100 2.378 1.00 2.96 C ATOM 1029 CE LYS A 55 11.850 -10.665 3.665 1.00 3.62 C ATOM 1030 NZ LYS A 55 10.620 -9.892 3.393 1.00 4.24 N ATOM 0 H LYS A 55 14.152 -5.857 0.807 1.00 1.18 H new ATOM 0 HA LYS A 55 14.531 -8.015 0.664 1.00 1.44 H new ATOM 0 HB2 LYS A 55 12.493 -8.149 2.372 1.00 1.62 H new ATOM 0 HB3 LYS A 55 11.699 -8.906 1.006 1.00 1.62 H new ATOM 0 HG2 LYS A 55 13.830 -10.376 0.803 1.00 3.00 H new ATOM 0 HG3 LYS A 55 14.255 -9.777 2.394 1.00 3.00 H new ATOM 0 HD2 LYS A 55 11.822 -11.439 1.657 1.00 2.96 H new ATOM 0 HD3 LYS A 55 13.207 -11.953 2.601 1.00 2.96 H new ATOM 0 HE2 LYS A 55 11.598 -11.547 4.253 1.00 3.62 H new ATOM 0 HE3 LYS A 55 12.528 -10.062 4.269 1.00 3.62 H new ATOM 0 HZ1 LYS A 55 9.866 -10.201 4.039 1.00 4.24 H new ATOM 0 HZ2 LYS A 55 10.807 -8.879 3.538 1.00 4.24 H new ATOM 0 HZ3 LYS A 55 10.320 -10.051 2.410 1.00 4.24 H new ATOM 1044 N TRP A 56 12.801 -7.151 -1.809 1.00 1.11 N ATOM 1045 CA TRP A 56 12.792 -7.271 -3.259 1.00 1.09 C ATOM 1046 C TRP A 56 13.853 -6.335 -3.830 1.00 1.02 C ATOM 1047 O TRP A 56 14.779 -6.779 -4.496 1.00 1.23 O ATOM 1048 CB TRP A 56 11.388 -6.986 -3.799 1.00 1.08 C ATOM 1049 CG TRP A 56 11.125 -7.366 -5.226 1.00 1.25 C ATOM 1050 CD1 TRP A 56 10.457 -8.466 -5.641 1.00 1.48 C ATOM 1051 CD2 TRP A 56 11.444 -6.621 -6.438 1.00 1.38 C ATOM 1052 NE1 TRP A 56 10.327 -8.434 -7.015 1.00 1.68 N ATOM 1053 CE2 TRP A 56 10.952 -7.338 -7.564 1.00 1.63 C ATOM 1054 CE3 TRP A 56 12.058 -5.382 -6.692 1.00 1.49 C ATOM 1055 CZ2 TRP A 56 11.123 -6.883 -8.879 1.00 1.91 C ATOM 1056 CZ3 TRP A 56 12.247 -4.914 -8.005 1.00 1.83 C ATOM 1057 CH2 TRP A 56 11.789 -5.668 -9.100 1.00 2.02 C ATOM 0 H TRP A 56 12.457 -6.253 -1.469 1.00 1.11 H new ATOM 0 HA TRP A 56 13.040 -8.286 -3.569 1.00 1.09 H new ATOM 0 HB2 TRP A 56 10.669 -7.510 -3.169 1.00 1.08 H new ATOM 0 HB3 TRP A 56 11.191 -5.920 -3.689 1.00 1.08 H new ATOM 0 HD1 TRP A 56 10.083 -9.248 -4.997 1.00 1.48 H new ATOM 0 HE1 TRP A 56 9.828 -9.138 -7.558 1.00 1.68 H new ATOM 0 HE3 TRP A 56 12.391 -4.777 -5.862 1.00 1.49 H new ATOM 0 HZ2 TRP A 56 10.747 -7.460 -9.711 1.00 1.91 H new ATOM 0 HZ3 TRP A 56 12.746 -3.971 -8.173 1.00 1.83 H new ATOM 0 HH2 TRP A 56 11.949 -5.313 -10.107 1.00 2.02 H new