USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=11 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 Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.937 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.4 K(o=-2.4,f=-5.7!) USER MOD Single : A 13 THR OG1 : rot -53:sc= 0.33 USER MOD Single : A 18 LYS NZ :NH3+ 143:sc= 0.962 (180deg=-2.37!) USER MOD Single : A 21 HIS : no HD1:sc= -0.0134 X(o=-0.013,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.484 USER MOD Single : A 36 HIS : no HE2:sc= -0.294 K(o=-0.29,f=-2.8!) USER MOD Single : A 39 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0673 USER MOD Single : A 44 GLN : amide:sc= -0.324 K(o=-0.32,f=-1.6) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0.681 (180deg=0.681) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.75 K(o=-0.75,f=-3.4!) USER MOD Single : A 54 MET CE :methyl -168:sc=-0.000935 (180deg=-0.176) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 8 -3.300 -4.136 11.459 1.00 1.27 N ATOM 153 CA TYR A 8 -4.252 -3.956 10.378 1.00 1.10 C ATOM 154 C TYR A 8 -5.187 -5.149 10.272 1.00 1.10 C ATOM 155 O TYR A 8 -4.818 -6.267 10.631 1.00 1.32 O ATOM 156 CB TYR A 8 -3.470 -3.758 9.076 1.00 0.95 C ATOM 157 CG TYR A 8 -2.478 -2.617 9.160 1.00 0.80 C ATOM 158 CD1 TYR A 8 -2.906 -1.375 9.664 1.00 1.66 C ATOM 159 CD2 TYR A 8 -1.103 -2.864 9.008 1.00 2.19 C ATOM 160 CE1 TYR A 8 -1.988 -0.357 9.939 1.00 1.87 C ATOM 161 CE2 TYR A 8 -0.176 -1.855 9.318 1.00 2.02 C ATOM 162 CZ TYR A 8 -0.623 -0.601 9.764 1.00 0.83 C ATOM 163 OH TYR A 8 0.283 0.387 10.001 1.00 1.01 O ATOM 0 HA TYR A 8 -4.871 -3.080 10.575 1.00 1.10 H new ATOM 0 HB2 TYR A 8 -2.940 -4.678 8.832 1.00 0.95 H new ATOM 0 HB3 TYR A 8 -4.169 -3.567 8.262 1.00 0.95 H new ATOM 0 HD1 TYR A 8 -3.958 -1.206 9.841 1.00 1.66 H new ATOM 0 HD2 TYR A 8 -0.760 -3.825 8.654 1.00 2.19 H new ATOM 0 HE1 TYR A 8 -2.330 0.608 10.283 1.00 1.87 H new ATOM 0 HE2 TYR A 8 0.882 -2.044 9.213 1.00 2.02 H new ATOM 0 HH TYR A 8 1.187 0.049 9.832 1.00 1.01 H new ATOM 173 N THR A 9 -6.399 -4.915 9.762 1.00 0.98 N ATOM 174 CA THR A 9 -7.317 -6.007 9.486 1.00 0.94 C ATOM 175 C THR A 9 -6.791 -6.791 8.283 1.00 0.81 C ATOM 176 O THR A 9 -6.059 -6.251 7.448 1.00 0.75 O ATOM 177 CB THR A 9 -8.757 -5.499 9.287 1.00 1.02 C ATOM 178 OG1 THR A 9 -8.928 -4.881 8.031 1.00 1.13 O ATOM 179 CG2 THR A 9 -9.167 -4.513 10.386 1.00 1.02 C ATOM 0 H THR A 9 -6.759 -3.988 9.536 1.00 0.98 H new ATOM 0 HA THR A 9 -7.365 -6.679 10.343 1.00 0.94 H new ATOM 0 HB THR A 9 -9.397 -6.380 9.339 1.00 1.02 H new ATOM 0 HG1 THR A 9 -9.854 -4.573 7.941 1.00 1.13 H new ATOM 0 HG21 THR A 9 -10.189 -4.177 10.211 1.00 1.02 H new ATOM 0 HG22 THR A 9 -9.108 -5.005 11.357 1.00 1.02 H new ATOM 0 HG23 THR A 9 -8.496 -3.654 10.373 1.00 1.02 H new ATOM 187 N ARG A 10 -7.188 -8.063 8.170 1.00 0.78 N ATOM 188 CA ARG A 10 -6.978 -8.825 6.954 1.00 0.67 C ATOM 189 C ARG A 10 -7.396 -7.977 5.757 1.00 0.53 C ATOM 190 O ARG A 10 -6.629 -7.815 4.813 1.00 0.52 O ATOM 191 CB ARG A 10 -7.794 -10.126 7.029 1.00 0.78 C ATOM 192 CG ARG A 10 -7.975 -10.840 5.678 1.00 1.30 C ATOM 193 CD ARG A 10 -6.656 -11.276 5.023 1.00 1.73 C ATOM 194 NE ARG A 10 -6.451 -12.722 5.172 1.00 2.51 N ATOM 195 CZ ARG A 10 -5.315 -13.385 4.893 1.00 3.74 C ATOM 196 NH1 ARG A 10 -4.206 -12.711 4.563 1.00 4.92 N ATOM 197 NH2 ARG A 10 -5.301 -14.725 4.939 1.00 4.58 N ATOM 0 H ARG A 10 -7.657 -8.580 8.914 1.00 0.78 H new ATOM 0 HA ARG A 10 -5.926 -9.086 6.840 1.00 0.67 H new ATOM 0 HB2 ARG A 10 -7.305 -10.808 7.724 1.00 0.78 H new ATOM 0 HB3 ARG A 10 -8.777 -9.901 7.442 1.00 0.78 H new ATOM 0 HG2 ARG A 10 -8.605 -11.718 5.824 1.00 1.30 H new ATOM 0 HG3 ARG A 10 -8.506 -10.176 4.996 1.00 1.30 H new ATOM 0 HD2 ARG A 10 -6.666 -11.013 3.965 1.00 1.73 H new ATOM 0 HD3 ARG A 10 -5.824 -10.738 5.477 1.00 1.73 H new ATOM 0 HE ARG A 10 -7.238 -13.271 5.517 1.00 2.51 H new ATOM 0 HH11 ARG A 10 -4.222 -11.692 4.523 1.00 4.92 H new ATOM 0 HH12 ARG A 10 -3.346 -13.217 4.352 1.00 4.92 H new ATOM 0 HH21 ARG A 10 -6.149 -15.236 5.185 1.00 4.58 H new ATOM 0 HH22 ARG A 10 -4.442 -15.234 4.728 1.00 4.58 H new ATOM 211 N TYR A 11 -8.620 -7.447 5.818 1.00 0.57 N ATOM 212 CA TYR A 11 -9.234 -6.766 4.693 1.00 0.60 C ATOM 213 C TYR A 11 -8.434 -5.515 4.330 1.00 0.61 C ATOM 214 O TYR A 11 -8.058 -5.321 3.182 1.00 0.65 O ATOM 215 CB TYR A 11 -10.705 -6.471 5.012 1.00 0.74 C ATOM 216 CG TYR A 11 -11.534 -5.900 3.874 1.00 0.88 C ATOM 217 CD1 TYR A 11 -11.281 -6.252 2.533 1.00 1.73 C ATOM 218 CD2 TYR A 11 -12.631 -5.071 4.173 1.00 2.20 C ATOM 219 CE1 TYR A 11 -12.086 -5.748 1.502 1.00 1.81 C ATOM 220 CE2 TYR A 11 -13.429 -4.556 3.139 1.00 2.52 C ATOM 221 CZ TYR A 11 -13.104 -4.838 1.801 1.00 1.58 C ATOM 222 OH TYR A 11 -13.856 -4.288 0.808 1.00 1.97 O ATOM 0 H TYR A 11 -9.207 -7.482 6.652 1.00 0.57 H new ATOM 0 HA TYR A 11 -9.219 -7.406 3.811 1.00 0.60 H new ATOM 0 HB2 TYR A 11 -11.175 -7.395 5.349 1.00 0.74 H new ATOM 0 HB3 TYR A 11 -10.741 -5.772 5.847 1.00 0.74 H new ATOM 0 HD1 TYR A 11 -10.461 -6.915 2.298 1.00 1.73 H new ATOM 0 HD2 TYR A 11 -12.860 -4.830 5.201 1.00 2.20 H new ATOM 0 HE1 TYR A 11 -11.920 -6.061 0.482 1.00 1.81 H new ATOM 0 HE2 TYR A 11 -14.289 -3.946 3.371 1.00 2.52 H new ATOM 0 HH TYR A 11 -14.517 -3.679 1.198 1.00 1.97 H new ATOM 232 N GLN A 12 -8.091 -4.710 5.331 1.00 0.63 N ATOM 233 CA GLN A 12 -7.221 -3.556 5.181 1.00 0.72 C ATOM 234 C GLN A 12 -5.936 -3.928 4.437 1.00 0.64 C ATOM 235 O GLN A 12 -5.569 -3.280 3.459 1.00 0.79 O ATOM 236 CB GLN A 12 -6.953 -3.028 6.587 1.00 0.85 C ATOM 237 CG GLN A 12 -5.987 -1.851 6.684 1.00 1.23 C ATOM 238 CD GLN A 12 -5.964 -1.348 8.126 1.00 2.03 C ATOM 239 OE1 GLN A 12 -6.446 -2.022 9.034 1.00 3.48 O ATOM 240 NE2 GLN A 12 -5.399 -0.169 8.365 1.00 2.15 N ATOM 0 H GLN A 12 -8.419 -4.847 6.287 1.00 0.63 H new ATOM 0 HA GLN A 12 -7.689 -2.780 4.576 1.00 0.72 H new ATOM 0 HB2 GLN A 12 -7.904 -2.730 7.030 1.00 0.85 H new ATOM 0 HB3 GLN A 12 -6.561 -3.845 7.193 1.00 0.85 H new ATOM 0 HG2 GLN A 12 -4.987 -2.157 6.376 1.00 1.23 H new ATOM 0 HG3 GLN A 12 -6.298 -1.052 6.011 1.00 1.23 H new ATOM 0 HE21 GLN A 12 -5.005 0.373 7.596 1.00 2.15 H new ATOM 0 HE22 GLN A 12 -5.359 0.194 9.318 1.00 2.15 H new ATOM 249 N THR A 13 -5.255 -4.984 4.889 1.00 0.51 N ATOM 250 CA THR A 13 -4.068 -5.494 4.205 1.00 0.48 C ATOM 251 C THR A 13 -4.413 -5.965 2.781 1.00 0.47 C ATOM 252 O THR A 13 -3.561 -5.921 1.898 1.00 0.50 O ATOM 253 CB THR A 13 -3.404 -6.595 5.068 1.00 0.71 C ATOM 254 OG1 THR A 13 -2.205 -6.108 5.647 1.00 0.95 O ATOM 255 CG2 THR A 13 -3.072 -7.886 4.314 1.00 0.92 C ATOM 0 H THR A 13 -5.508 -5.503 5.730 1.00 0.51 H new ATOM 0 HA THR A 13 -3.339 -4.692 4.085 1.00 0.48 H new ATOM 0 HB THR A 13 -4.150 -6.844 5.823 1.00 0.71 H new ATOM 0 HG1 THR A 13 -1.630 -5.737 4.945 1.00 0.95 H new ATOM 0 HG21 THR A 13 -2.611 -8.598 4.998 1.00 0.92 H new ATOM 0 HG22 THR A 13 -3.987 -8.315 3.906 1.00 0.92 H new ATOM 0 HG23 THR A 13 -2.381 -7.665 3.500 1.00 0.92 H new ATOM 263 N LEU A 14 -5.631 -6.453 2.545 1.00 0.62 N ATOM 264 CA LEU A 14 -5.998 -7.191 1.350 1.00 0.63 C ATOM 265 C LEU A 14 -5.845 -6.314 0.099 1.00 0.55 C ATOM 266 O LEU A 14 -5.115 -6.705 -0.815 1.00 0.51 O ATOM 267 CB LEU A 14 -7.401 -7.794 1.558 1.00 0.81 C ATOM 268 CG LEU A 14 -7.831 -8.943 0.640 1.00 1.04 C ATOM 269 CD1 LEU A 14 -6.768 -10.052 0.579 1.00 1.91 C ATOM 270 CD2 LEU A 14 -9.116 -9.578 1.190 1.00 2.60 C ATOM 0 H LEU A 14 -6.405 -6.340 3.200 1.00 0.62 H new ATOM 0 HA LEU A 14 -5.320 -8.027 1.176 1.00 0.63 H new ATOM 0 HB2 LEU A 14 -7.464 -8.147 2.587 1.00 0.81 H new ATOM 0 HB3 LEU A 14 -8.130 -6.990 1.451 1.00 0.81 H new ATOM 0 HG LEU A 14 -7.978 -8.525 -0.356 1.00 1.04 H new ATOM 0 HD11 LEU A 14 -7.110 -10.848 -0.082 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -5.834 -9.640 0.197 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -6.605 -10.455 1.579 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -9.425 -10.396 0.539 1.00 2.60 H new ATOM 0 HD22 LEU A 14 -8.931 -9.962 2.193 1.00 2.60 H new ATOM 0 HD23 LEU A 14 -9.905 -8.827 1.229 1.00 2.60 H new ATOM 282 N GLU A 15 -6.480 -5.139 0.063 1.00 0.61 N ATOM 283 CA GLU A 15 -6.415 -4.183 -1.052 1.00 0.66 C ATOM 284 C GLU A 15 -4.996 -3.608 -1.229 1.00 0.58 C ATOM 285 O GLU A 15 -4.461 -3.541 -2.334 1.00 0.63 O ATOM 286 CB GLU A 15 -7.469 -3.073 -0.924 1.00 0.83 C ATOM 287 CG GLU A 15 -8.108 -2.913 0.464 1.00 2.05 C ATOM 288 CD GLU A 15 -9.302 -3.832 0.702 1.00 3.06 C ATOM 289 OE1 GLU A 15 -9.235 -4.993 0.240 1.00 3.58 O ATOM 290 OE2 GLU A 15 -10.269 -3.342 1.322 1.00 4.30 O ATOM 0 H GLU A 15 -7.071 -4.815 0.829 1.00 0.61 H new ATOM 0 HA GLU A 15 -6.652 -4.739 -1.959 1.00 0.66 H new ATOM 0 HB2 GLU A 15 -7.007 -2.126 -1.202 1.00 0.83 H new ATOM 0 HB3 GLU A 15 -8.261 -3.265 -1.648 1.00 0.83 H new ATOM 0 HG2 GLU A 15 -7.353 -3.109 1.226 1.00 2.05 H new ATOM 0 HG3 GLU A 15 -8.427 -1.878 0.590 1.00 2.05 H new ATOM 297 N LEU A 16 -4.321 -3.396 -0.101 1.00 0.48 N ATOM 298 CA LEU A 16 -2.903 -3.065 0.020 1.00 0.48 C ATOM 299 C LEU A 16 -1.966 -4.059 -0.694 1.00 0.51 C ATOM 300 O LEU A 16 -1.167 -3.672 -1.559 1.00 0.58 O ATOM 301 CB LEU A 16 -2.591 -2.990 1.518 1.00 0.58 C ATOM 302 CG LEU A 16 -2.456 -1.602 2.111 1.00 0.62 C ATOM 303 CD1 LEU A 16 -3.617 -0.729 1.667 1.00 0.78 C ATOM 304 CD2 LEU A 16 -2.431 -1.730 3.635 1.00 0.69 C ATOM 0 H LEU A 16 -4.778 -3.454 0.809 1.00 0.48 H new ATOM 0 HA LEU A 16 -2.719 -2.114 -0.479 1.00 0.48 H new ATOM 0 HB2 LEU A 16 -3.378 -3.517 2.057 1.00 0.58 H new ATOM 0 HB3 LEU A 16 -1.663 -3.531 1.701 1.00 0.58 H new ATOM 0 HG LEU A 16 -1.534 -1.134 1.766 1.00 0.62 H new ATOM 0 HD11 LEU A 16 -3.510 0.266 2.099 1.00 0.78 H new ATOM 0 HD12 LEU A 16 -3.621 -0.654 0.580 1.00 0.78 H new ATOM 0 HD13 LEU A 16 -4.555 -1.172 2.004 1.00 0.78 H new ATOM 0 HD21 LEU A 16 -2.334 -0.740 4.082 1.00 0.69 H new ATOM 0 HD22 LEU A 16 -3.357 -2.193 3.976 1.00 0.69 H new ATOM 0 HD23 LEU A 16 -1.584 -2.348 3.934 1.00 0.69 H new ATOM 316 N GLU A 17 -2.044 -5.338 -0.382 1.00 0.52 N ATOM 317 CA GLU A 17 -1.318 -6.397 -1.044 1.00 0.54 C ATOM 318 C GLU A 17 -1.852 -6.634 -2.477 1.00 0.57 C ATOM 319 O GLU A 17 -1.119 -7.061 -3.362 1.00 0.58 O ATOM 320 CB GLU A 17 -1.545 -7.594 -0.112 1.00 0.61 C ATOM 321 CG GLU A 17 -0.292 -8.402 0.163 1.00 0.90 C ATOM 322 CD GLU A 17 -0.569 -9.877 0.449 1.00 1.38 C ATOM 323 OE1 GLU A 17 -1.700 -10.331 0.154 1.00 2.60 O ATOM 324 OE2 GLU A 17 0.368 -10.523 0.960 1.00 1.88 O ATOM 0 H GLU A 17 -2.641 -5.679 0.372 1.00 0.52 H new ATOM 0 HA GLU A 17 -0.259 -6.184 -1.193 1.00 0.54 H new ATOM 0 HB2 GLU A 17 -1.949 -7.234 0.834 1.00 0.61 H new ATOM 0 HB3 GLU A 17 -2.298 -8.248 -0.552 1.00 0.61 H new ATOM 0 HG2 GLU A 17 0.376 -8.326 -0.695 1.00 0.90 H new ATOM 0 HG3 GLU A 17 0.232 -7.967 1.014 1.00 0.90 H new ATOM 331 N LYS A 18 -3.134 -6.367 -2.747 1.00 0.73 N ATOM 332 CA LYS A 18 -3.678 -6.436 -4.117 1.00 0.81 C ATOM 333 C LYS A 18 -2.949 -5.460 -5.047 1.00 0.76 C ATOM 334 O LYS A 18 -2.399 -5.848 -6.083 1.00 0.82 O ATOM 335 CB LYS A 18 -5.193 -6.176 -4.136 1.00 1.14 C ATOM 336 CG LYS A 18 -6.045 -7.296 -4.752 1.00 1.44 C ATOM 337 CD LYS A 18 -6.675 -8.245 -3.716 1.00 2.26 C ATOM 338 CE LYS A 18 -5.781 -9.367 -3.160 1.00 4.14 C ATOM 339 NZ LYS A 18 -4.672 -8.877 -2.315 1.00 5.46 N ATOM 0 H LYS A 18 -3.818 -6.101 -2.039 1.00 0.73 H new ATOM 0 HA LYS A 18 -3.510 -7.449 -4.484 1.00 0.81 H new ATOM 0 HB2 LYS A 18 -5.529 -6.008 -3.113 1.00 1.14 H new ATOM 0 HB3 LYS A 18 -5.380 -5.255 -4.688 1.00 1.14 H new ATOM 0 HG2 LYS A 18 -6.839 -6.848 -5.349 1.00 1.44 H new ATOM 0 HG3 LYS A 18 -5.424 -7.878 -5.433 1.00 1.44 H new ATOM 0 HD2 LYS A 18 -7.026 -7.645 -2.877 1.00 2.26 H new ATOM 0 HD3 LYS A 18 -7.553 -8.705 -4.169 1.00 2.26 H new ATOM 0 HE2 LYS A 18 -6.395 -10.054 -2.577 1.00 4.14 H new ATOM 0 HE3 LYS A 18 -5.368 -9.937 -3.992 1.00 4.14 H new ATOM 0 HZ1 LYS A 18 -4.518 -9.538 -1.527 1.00 5.46 H new ATOM 0 HZ2 LYS A 18 -3.805 -8.809 -2.885 1.00 5.46 H new ATOM 0 HZ3 LYS A 18 -4.912 -7.938 -1.937 1.00 5.46 H new ATOM 353 N GLU A 19 -2.874 -4.203 -4.623 1.00 0.78 N ATOM 354 CA GLU A 19 -2.121 -3.208 -5.357 1.00 0.83 C ATOM 355 C GLU A 19 -0.626 -3.497 -5.367 1.00 0.79 C ATOM 356 O GLU A 19 0.029 -3.141 -6.331 1.00 1.01 O ATOM 357 CB GLU A 19 -2.441 -1.790 -4.895 1.00 0.99 C ATOM 358 CG GLU A 19 -3.220 -1.077 -5.991 1.00 1.56 C ATOM 359 CD GLU A 19 -4.581 -1.698 -6.260 1.00 2.18 C ATOM 360 OE1 GLU A 19 -5.431 -1.628 -5.353 1.00 3.11 O ATOM 361 OE2 GLU A 19 -4.780 -2.134 -7.414 1.00 3.38 O ATOM 0 H GLU A 19 -3.326 -3.856 -3.777 1.00 0.78 H new ATOM 0 HA GLU A 19 -2.446 -3.276 -6.395 1.00 0.83 H new ATOM 0 HB2 GLU A 19 -3.024 -1.816 -3.975 1.00 0.99 H new ATOM 0 HB3 GLU A 19 -1.521 -1.249 -4.674 1.00 0.99 H new ATOM 0 HG2 GLU A 19 -3.354 -0.032 -5.712 1.00 1.56 H new ATOM 0 HG3 GLU A 19 -2.634 -1.089 -6.910 1.00 1.56 H new ATOM 368 N PHE A 20 -0.076 -4.215 -4.391 1.00 0.65 N ATOM 369 CA PHE A 20 1.286 -4.747 -4.561 1.00 0.77 C ATOM 370 C PHE A 20 1.463 -5.551 -5.848 1.00 0.71 C ATOM 371 O PHE A 20 2.500 -5.459 -6.514 1.00 0.93 O ATOM 372 CB PHE A 20 1.721 -5.656 -3.413 1.00 0.99 C ATOM 373 CG PHE A 20 3.177 -6.117 -3.471 1.00 1.36 C ATOM 374 CD1 PHE A 20 4.214 -5.184 -3.680 1.00 1.65 C ATOM 375 CD2 PHE A 20 3.512 -7.432 -3.090 1.00 2.77 C ATOM 376 CE1 PHE A 20 5.517 -5.476 -3.247 1.00 1.73 C ATOM 377 CE2 PHE A 20 4.819 -7.723 -2.656 1.00 3.00 C ATOM 378 CZ PHE A 20 5.797 -6.714 -2.648 1.00 1.87 C ATOM 0 H PHE A 20 -0.526 -4.439 -3.504 1.00 0.65 H new ATOM 0 HA PHE A 20 1.905 -3.850 -4.590 1.00 0.77 H new ATOM 0 HB2 PHE A 20 1.559 -5.130 -2.472 1.00 0.99 H new ATOM 0 HB3 PHE A 20 1.077 -6.535 -3.402 1.00 0.99 H new ATOM 0 HD1 PHE A 20 4.006 -4.246 -4.173 1.00 1.65 H new ATOM 0 HD2 PHE A 20 2.768 -8.214 -3.131 1.00 2.77 H new ATOM 0 HE1 PHE A 20 6.304 -4.748 -3.375 1.00 1.73 H new ATOM 0 HE2 PHE A 20 5.070 -8.721 -2.329 1.00 3.00 H new ATOM 0 HZ PHE A 20 6.757 -6.890 -2.185 1.00 1.87 H new ATOM 388 N HIS A 21 0.483 -6.406 -6.144 1.00 0.67 N ATOM 389 CA HIS A 21 0.547 -7.298 -7.287 1.00 0.80 C ATOM 390 C HIS A 21 0.349 -6.500 -8.574 1.00 0.76 C ATOM 391 O HIS A 21 1.135 -6.636 -9.509 1.00 0.88 O ATOM 392 CB HIS A 21 -0.454 -8.447 -7.108 1.00 0.97 C ATOM 393 CG HIS A 21 -0.227 -9.229 -5.833 1.00 1.86 C ATOM 394 ND1 HIS A 21 -1.205 -9.717 -4.995 1.00 3.00 N ATOM 395 CD2 HIS A 21 0.984 -9.520 -5.260 1.00 3.12 C ATOM 396 CE1 HIS A 21 -0.590 -10.279 -3.938 1.00 4.32 C ATOM 397 NE2 HIS A 21 0.744 -10.184 -4.056 1.00 4.51 N ATOM 0 H HIS A 21 -0.372 -6.494 -5.596 1.00 0.67 H new ATOM 0 HA HIS A 21 1.531 -7.761 -7.360 1.00 0.80 H new ATOM 0 HB2 HIS A 21 -1.467 -8.044 -7.106 1.00 0.97 H new ATOM 0 HB3 HIS A 21 -0.382 -9.122 -7.961 1.00 0.97 H new ATOM 0 HD2 HIS A 21 1.954 -9.278 -5.669 1.00 3.12 H new ATOM 0 HE1 HIS A 21 -1.100 -10.744 -3.107 1.00 4.32 H new ATOM 0 HE2 HIS A 21 1.443 -10.528 -3.397 1.00 4.51 H new ATOM 405 N PHE A 22 -0.669 -5.636 -8.615 1.00 0.68 N ATOM 406 CA PHE A 22 -0.942 -4.807 -9.770 1.00 0.68 C ATOM 407 C PHE A 22 0.094 -3.696 -9.975 1.00 0.63 C ATOM 408 O PHE A 22 0.283 -3.244 -11.100 1.00 1.11 O ATOM 409 CB PHE A 22 -2.340 -4.211 -9.600 1.00 0.71 C ATOM 410 CG PHE A 22 -3.457 -5.089 -10.120 1.00 0.85 C ATOM 411 CD1 PHE A 22 -3.549 -5.349 -11.500 1.00 1.98 C ATOM 412 CD2 PHE A 22 -4.427 -5.608 -9.242 1.00 2.03 C ATOM 413 CE1 PHE A 22 -4.590 -6.152 -11.999 1.00 2.05 C ATOM 414 CE2 PHE A 22 -5.470 -6.407 -9.744 1.00 2.13 C ATOM 415 CZ PHE A 22 -5.547 -6.685 -11.120 1.00 1.21 C ATOM 0 H PHE A 22 -1.322 -5.499 -7.843 1.00 0.68 H new ATOM 0 HA PHE A 22 -0.885 -5.431 -10.662 1.00 0.68 H new ATOM 0 HB2 PHE A 22 -2.512 -4.013 -8.542 1.00 0.71 H new ATOM 0 HB3 PHE A 22 -2.378 -3.251 -10.115 1.00 0.71 H new ATOM 0 HD1 PHE A 22 -2.819 -4.931 -12.177 1.00 1.98 H new ATOM 0 HD2 PHE A 22 -4.371 -5.393 -8.185 1.00 2.03 H new ATOM 0 HE1 PHE A 22 -4.654 -6.359 -13.057 1.00 2.05 H new ATOM 0 HE2 PHE A 22 -6.213 -6.808 -9.071 1.00 2.13 H new ATOM 0 HZ PHE A 22 -6.342 -7.309 -11.501 1.00 1.21 H new ATOM 425 N ASN A 23 0.701 -3.193 -8.900 1.00 0.63 N ATOM 426 CA ASN A 23 1.461 -1.949 -8.901 1.00 0.68 C ATOM 427 C ASN A 23 2.413 -1.880 -7.703 1.00 0.63 C ATOM 428 O ASN A 23 2.100 -1.355 -6.636 1.00 0.64 O ATOM 429 CB ASN A 23 0.506 -0.741 -8.955 1.00 0.85 C ATOM 430 CG ASN A 23 0.616 -0.014 -10.291 1.00 1.76 C ATOM 431 OD1 ASN A 23 1.650 0.564 -10.605 1.00 3.07 O ATOM 432 ND2 ASN A 23 -0.442 -0.034 -11.097 1.00 2.86 N ATOM 0 H ASN A 23 0.676 -3.650 -7.988 1.00 0.63 H new ATOM 0 HA ASN A 23 2.083 -1.920 -9.796 1.00 0.68 H new ATOM 0 HB2 ASN A 23 -0.520 -1.077 -8.804 1.00 0.85 H new ATOM 0 HB3 ASN A 23 0.739 -0.053 -8.143 1.00 0.85 H new ATOM 0 HD21 ASN A 23 -0.404 0.439 -12.000 1.00 2.86 H new ATOM 0 HD22 ASN A 23 -1.291 -0.522 -10.812 1.00 2.86 H new ATOM 439 N ARG A 24 3.642 -2.355 -7.914 1.00 0.85 N ATOM 440 CA ARG A 24 4.713 -2.284 -6.929 1.00 0.86 C ATOM 441 C ARG A 24 4.993 -0.840 -6.483 1.00 0.87 C ATOM 442 O ARG A 24 5.479 -0.626 -5.372 1.00 1.24 O ATOM 443 CB ARG A 24 5.964 -2.955 -7.519 1.00 1.07 C ATOM 444 CG ARG A 24 6.906 -3.525 -6.446 1.00 1.34 C ATOM 445 CD ARG A 24 7.596 -4.804 -6.950 1.00 1.81 C ATOM 446 NE ARG A 24 6.612 -5.874 -7.225 1.00 2.75 N ATOM 447 CZ ARG A 24 6.088 -6.685 -6.293 1.00 4.37 C ATOM 448 NH1 ARG A 24 6.902 -7.233 -5.387 1.00 5.29 N ATOM 449 NH2 ARG A 24 4.776 -6.940 -6.251 1.00 5.67 N ATOM 0 H ARG A 24 3.921 -2.805 -8.786 1.00 0.85 H new ATOM 0 HA ARG A 24 4.408 -2.816 -6.028 1.00 0.86 H new ATOM 0 HB2 ARG A 24 5.656 -3.759 -8.188 1.00 1.07 H new ATOM 0 HB3 ARG A 24 6.508 -2.229 -8.123 1.00 1.07 H new ATOM 0 HG2 ARG A 24 7.657 -2.781 -6.182 1.00 1.34 H new ATOM 0 HG3 ARG A 24 6.342 -3.744 -5.539 1.00 1.34 H new ATOM 0 HD2 ARG A 24 8.159 -4.583 -7.857 1.00 1.81 H new ATOM 0 HD3 ARG A 24 8.314 -5.150 -6.206 1.00 1.81 H new ATOM 0 HE ARG A 24 6.311 -6.004 -8.191 1.00 2.75 H new ATOM 0 HH11 ARG A 24 7.902 -7.032 -5.412 1.00 5.29 H new ATOM 0 HH12 ARG A 24 6.524 -7.852 -4.670 1.00 5.29 H new ATOM 0 HH21 ARG A 24 4.152 -6.515 -6.936 1.00 5.67 H new ATOM 0 HH22 ARG A 24 4.400 -7.560 -5.534 1.00 5.67 H new ATOM 463 N TYR A 25 4.681 0.140 -7.337 1.00 0.76 N ATOM 464 CA TYR A 25 4.824 1.565 -7.083 1.00 0.75 C ATOM 465 C TYR A 25 3.422 2.185 -7.077 1.00 0.73 C ATOM 466 O TYR A 25 2.623 1.858 -7.950 1.00 0.81 O ATOM 467 CB TYR A 25 5.686 2.177 -8.200 1.00 0.93 C ATOM 468 CG TYR A 25 6.961 1.409 -8.517 1.00 1.17 C ATOM 469 CD1 TYR A 25 6.938 0.370 -9.469 1.00 2.44 C ATOM 470 CD2 TYR A 25 8.165 1.724 -7.863 1.00 1.89 C ATOM 471 CE1 TYR A 25 8.104 -0.366 -9.742 1.00 2.69 C ATOM 472 CE2 TYR A 25 9.336 1.001 -8.153 1.00 1.98 C ATOM 473 CZ TYR A 25 9.305 -0.046 -9.089 1.00 1.74 C ATOM 474 OH TYR A 25 10.441 -0.767 -9.341 1.00 2.02 O ATOM 0 H TYR A 25 4.305 -0.055 -8.265 1.00 0.76 H new ATOM 0 HA TYR A 25 5.307 1.754 -6.125 1.00 0.75 H new ATOM 0 HB2 TYR A 25 5.085 2.246 -9.107 1.00 0.93 H new ATOM 0 HB3 TYR A 25 5.953 3.195 -7.917 1.00 0.93 H new ATOM 0 HD1 TYR A 25 6.021 0.138 -9.991 1.00 2.44 H new ATOM 0 HD2 TYR A 25 8.191 2.523 -7.137 1.00 1.89 H new ATOM 0 HE1 TYR A 25 8.076 -1.178 -10.454 1.00 2.69 H new ATOM 0 HE2 TYR A 25 10.261 1.251 -7.655 1.00 1.98 H new ATOM 0 HH TYR A 25 11.180 -0.411 -8.805 1.00 2.02 H new ATOM 484 N LEU A 26 3.119 3.075 -6.121 1.00 0.80 N ATOM 485 CA LEU A 26 1.914 3.895 -6.136 1.00 0.80 C ATOM 486 C LEU A 26 2.276 5.354 -6.406 1.00 0.79 C ATOM 487 O LEU A 26 3.280 5.838 -5.882 1.00 1.06 O ATOM 488 CB LEU A 26 1.182 3.831 -4.801 1.00 1.11 C ATOM 489 CG LEU A 26 0.186 2.680 -4.670 1.00 1.32 C ATOM 490 CD1 LEU A 26 -0.363 2.724 -3.243 1.00 1.54 C ATOM 491 CD2 LEU A 26 -0.996 2.794 -5.633 1.00 1.29 C ATOM 0 H LEU A 26 3.714 3.242 -5.310 1.00 0.80 H new ATOM 0 HA LEU A 26 1.267 3.506 -6.923 1.00 0.80 H new ATOM 0 HB2 LEU A 26 1.919 3.748 -4.002 1.00 1.11 H new ATOM 0 HB3 LEU A 26 0.652 4.771 -4.648 1.00 1.11 H new ATOM 0 HG LEU A 26 0.706 1.752 -4.905 1.00 1.32 H new ATOM 0 HD11 LEU A 26 -1.081 1.916 -3.104 1.00 1.54 H new ATOM 0 HD12 LEU A 26 0.457 2.606 -2.534 1.00 1.54 H new ATOM 0 HD13 LEU A 26 -0.856 3.681 -3.072 1.00 1.54 H new ATOM 0 HD21 LEU A 26 -1.666 1.946 -5.489 1.00 1.29 H new ATOM 0 HD22 LEU A 26 -1.536 3.720 -5.438 1.00 1.29 H new ATOM 0 HD23 LEU A 26 -0.630 2.797 -6.660 1.00 1.29 H new ATOM 503 N THR A 27 1.424 6.056 -7.157 1.00 0.80 N ATOM 504 CA THR A 27 1.577 7.469 -7.470 1.00 0.84 C ATOM 505 C THR A 27 0.999 8.346 -6.353 1.00 0.77 C ATOM 506 O THR A 27 0.237 7.883 -5.499 1.00 0.71 O ATOM 507 CB THR A 27 0.879 7.764 -8.807 1.00 0.94 C ATOM 508 OG1 THR A 27 -0.486 7.386 -8.727 1.00 0.93 O ATOM 509 CG2 THR A 27 1.551 7.020 -9.969 1.00 1.20 C ATOM 0 H THR A 27 0.589 5.642 -7.572 1.00 0.80 H new ATOM 0 HA THR A 27 2.638 7.704 -7.553 1.00 0.84 H new ATOM 0 HB THR A 27 0.959 8.834 -8.999 1.00 0.94 H new ATOM 0 HG1 THR A 27 -0.929 7.577 -9.580 1.00 0.93 H new ATOM 0 HG21 THR A 27 1.031 7.252 -10.899 1.00 1.20 H new ATOM 0 HG22 THR A 27 2.592 7.333 -10.048 1.00 1.20 H new ATOM 0 HG23 THR A 27 1.507 5.946 -9.787 1.00 1.20 H new ATOM 517 N ARG A 28 1.346 9.640 -6.395 1.00 1.00 N ATOM 518 CA ARG A 28 0.790 10.673 -5.530 1.00 1.12 C ATOM 519 C ARG A 28 -0.737 10.629 -5.587 1.00 1.03 C ATOM 520 O ARG A 28 -1.393 10.503 -4.555 1.00 1.06 O ATOM 521 CB ARG A 28 1.345 12.036 -5.981 1.00 1.43 C ATOM 522 CG ARG A 28 0.743 13.263 -5.279 1.00 1.53 C ATOM 523 CD ARG A 28 0.876 13.212 -3.752 1.00 2.07 C ATOM 524 NE ARG A 28 0.645 14.542 -3.161 1.00 2.41 N ATOM 525 CZ ARG A 28 0.676 14.821 -1.847 1.00 3.44 C ATOM 526 NH1 ARG A 28 0.773 13.825 -0.959 1.00 4.52 N ATOM 527 NH2 ARG A 28 0.618 16.091 -1.427 1.00 4.21 N ATOM 0 H ARG A 28 2.040 10.000 -7.051 1.00 1.00 H new ATOM 0 HA ARG A 28 1.079 10.507 -4.492 1.00 1.12 H new ATOM 0 HB2 ARG A 28 2.423 12.040 -5.820 1.00 1.43 H new ATOM 0 HB3 ARG A 28 1.182 12.137 -7.054 1.00 1.43 H new ATOM 0 HG2 ARG A 28 1.234 14.163 -5.650 1.00 1.53 H new ATOM 0 HG3 ARG A 28 -0.312 13.343 -5.543 1.00 1.53 H new ATOM 0 HD2 ARG A 28 0.160 12.499 -3.344 1.00 2.07 H new ATOM 0 HD3 ARG A 28 1.870 12.856 -3.481 1.00 2.07 H new ATOM 0 HE ARG A 28 0.446 15.312 -3.800 1.00 2.41 H new ATOM 0 HH11 ARG A 28 0.823 12.858 -1.280 1.00 4.52 H new ATOM 0 HH12 ARG A 28 0.797 14.032 0.039 1.00 4.52 H new ATOM 0 HH21 ARG A 28 0.550 16.850 -2.105 1.00 4.21 H new ATOM 0 HH22 ARG A 28 0.642 16.300 -0.429 1.00 4.21 H new ATOM 541 N ARG A 29 -1.289 10.717 -6.802 1.00 1.03 N ATOM 542 CA ARG A 29 -2.723 10.612 -7.008 1.00 1.08 C ATOM 543 C ARG A 29 -3.248 9.299 -6.438 1.00 0.96 C ATOM 544 O ARG A 29 -4.139 9.324 -5.592 1.00 1.06 O ATOM 545 CB ARG A 29 -3.087 10.713 -8.492 1.00 1.15 C ATOM 546 CG ARG A 29 -2.959 12.133 -9.059 1.00 2.60 C ATOM 547 CD ARG A 29 -3.620 12.144 -10.444 1.00 2.80 C ATOM 548 NE ARG A 29 -3.684 13.493 -11.028 1.00 3.84 N ATOM 549 CZ ARG A 29 -4.453 13.827 -12.082 1.00 4.33 C ATOM 550 NH1 ARG A 29 -5.277 12.919 -12.623 1.00 4.70 N ATOM 551 NH2 ARG A 29 -4.393 15.064 -12.593 1.00 5.30 N ATOM 0 H ARG A 29 -0.753 10.862 -7.658 1.00 1.03 H new ATOM 0 HA ARG A 29 -3.191 11.446 -6.485 1.00 1.08 H new ATOM 0 HB2 ARG A 29 -2.443 10.043 -9.062 1.00 1.15 H new ATOM 0 HB3 ARG A 29 -4.111 10.366 -8.631 1.00 1.15 H new ATOM 0 HG2 ARG A 29 -3.442 12.853 -8.399 1.00 2.60 H new ATOM 0 HG3 ARG A 29 -1.911 12.422 -9.133 1.00 2.60 H new ATOM 0 HD2 ARG A 29 -3.064 11.488 -11.114 1.00 2.80 H new ATOM 0 HD3 ARG A 29 -4.628 11.738 -10.365 1.00 2.80 H new ATOM 0 HE ARG A 29 -3.109 14.223 -10.607 1.00 3.84 H new ATOM 0 HH11 ARG A 29 -5.321 11.976 -12.236 1.00 4.70 H new ATOM 0 HH12 ARG A 29 -5.860 13.171 -13.421 1.00 4.70 H new ATOM 0 HH21 ARG A 29 -3.764 15.755 -12.184 1.00 5.30 H new ATOM 0 HH22 ARG A 29 -4.976 15.315 -13.391 1.00 5.30 H new ATOM 565 N ARG A 30 -2.721 8.151 -6.886 1.00 0.80 N ATOM 566 CA ARG A 30 -3.359 6.897 -6.514 1.00 0.77 C ATOM 567 C ARG A 30 -3.302 6.663 -5.007 1.00 0.60 C ATOM 568 O ARG A 30 -4.211 6.043 -4.469 1.00 0.60 O ATOM 569 CB ARG A 30 -2.878 5.709 -7.355 1.00 0.91 C ATOM 570 CG ARG A 30 -3.818 4.504 -7.153 1.00 1.47 C ATOM 571 CD ARG A 30 -3.513 3.369 -8.134 1.00 1.56 C ATOM 572 NE ARG A 30 -4.369 2.194 -7.875 1.00 1.61 N ATOM 573 CZ ARG A 30 -4.724 1.270 -8.784 1.00 2.31 C ATOM 574 NH1 ARG A 30 -4.271 1.359 -10.040 1.00 3.23 N ATOM 575 NH2 ARG A 30 -5.522 0.257 -8.439 1.00 3.38 N ATOM 0 H ARG A 30 -1.894 8.070 -7.478 1.00 0.80 H new ATOM 0 HA ARG A 30 -4.417 6.986 -6.760 1.00 0.77 H new ATOM 0 HB2 ARG A 30 -2.851 5.986 -8.409 1.00 0.91 H new ATOM 0 HB3 ARG A 30 -1.861 5.439 -7.070 1.00 0.91 H new ATOM 0 HG2 ARG A 30 -3.722 4.136 -6.131 1.00 1.47 H new ATOM 0 HG3 ARG A 30 -4.852 4.825 -7.280 1.00 1.47 H new ATOM 0 HD2 ARG A 30 -3.668 3.717 -9.155 1.00 1.56 H new ATOM 0 HD3 ARG A 30 -2.464 3.084 -8.049 1.00 1.56 H new ATOM 0 HE ARG A 30 -4.721 2.073 -6.925 1.00 1.61 H new ATOM 0 HH11 ARG A 30 -3.656 2.128 -10.307 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -4.540 0.658 -10.730 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -5.865 0.182 -7.482 1.00 3.38 H new ATOM 0 HH22 ARG A 30 -5.788 -0.442 -9.133 1.00 3.38 H new ATOM 589 N ARG A 31 -2.302 7.187 -4.286 1.00 0.52 N ATOM 590 CA ARG A 31 -2.407 7.172 -2.831 1.00 0.46 C ATOM 591 C ARG A 31 -3.622 7.952 -2.322 1.00 0.46 C ATOM 592 O ARG A 31 -4.245 7.495 -1.372 1.00 0.49 O ATOM 593 CB ARG A 31 -1.129 7.646 -2.134 1.00 0.63 C ATOM 594 CG ARG A 31 -0.140 6.499 -2.006 1.00 1.01 C ATOM 595 CD ARG A 31 1.088 6.991 -1.245 1.00 1.16 C ATOM 596 NE ARG A 31 1.877 5.836 -0.831 1.00 2.56 N ATOM 597 CZ ARG A 31 2.702 5.119 -1.608 1.00 3.85 C ATOM 598 NH1 ARG A 31 3.122 5.629 -2.776 1.00 4.39 N ATOM 599 NH2 ARG A 31 3.080 3.899 -1.211 1.00 5.50 N ATOM 0 H ARG A 31 -1.453 7.606 -4.666 1.00 0.52 H new ATOM 0 HA ARG A 31 -2.550 6.124 -2.566 1.00 0.46 H new ATOM 0 HB2 ARG A 31 -0.679 8.461 -2.700 1.00 0.63 H new ATOM 0 HB3 ARG A 31 -1.370 8.039 -1.146 1.00 0.63 H new ATOM 0 HG2 ARG A 31 -0.599 5.662 -1.481 1.00 1.01 H new ATOM 0 HG3 ARG A 31 0.148 6.137 -2.993 1.00 1.01 H new ATOM 0 HD2 ARG A 31 1.685 7.649 -1.876 1.00 1.16 H new ATOM 0 HD3 ARG A 31 0.785 7.573 -0.375 1.00 1.16 H new ATOM 0 HE ARG A 31 1.793 5.546 0.143 1.00 2.56 H new ATOM 0 HH11 ARG A 31 2.814 6.556 -3.068 1.00 4.39 H new ATOM 0 HH12 ARG A 31 3.750 5.089 -3.372 1.00 4.39 H new ATOM 0 HH21 ARG A 31 2.741 3.523 -0.325 1.00 5.50 H new ATOM 0 HH22 ARG A 31 3.707 3.345 -1.794 1.00 5.50 H new ATOM 613 N ILE A 32 -3.971 9.102 -2.904 1.00 0.55 N ATOM 614 CA ILE A 32 -5.169 9.846 -2.502 1.00 0.67 C ATOM 615 C ILE A 32 -6.426 9.015 -2.810 1.00 0.73 C ATOM 616 O ILE A 32 -7.270 8.831 -1.932 1.00 0.77 O ATOM 617 CB ILE A 32 -5.184 11.255 -3.124 1.00 0.94 C ATOM 618 CG1 ILE A 32 -4.018 12.083 -2.545 1.00 1.18 C ATOM 619 CG2 ILE A 32 -6.526 11.941 -2.827 1.00 1.33 C ATOM 620 CD1 ILE A 32 -3.784 13.400 -3.291 1.00 2.25 C ATOM 0 H ILE A 32 -3.440 9.540 -3.657 1.00 0.55 H new ATOM 0 HA ILE A 32 -5.157 10.009 -1.424 1.00 0.67 H new ATOM 0 HB ILE A 32 -5.064 11.179 -4.205 1.00 0.94 H new ATOM 0 HG12 ILE A 32 -4.220 12.298 -1.496 1.00 1.18 H new ATOM 0 HG13 ILE A 32 -3.106 11.487 -2.578 1.00 1.18 H new ATOM 0 HG21 ILE A 32 -6.531 12.937 -3.269 1.00 1.33 H new ATOM 0 HG22 ILE A 32 -7.338 11.351 -3.252 1.00 1.33 H new ATOM 0 HG23 ILE A 32 -6.662 12.022 -1.749 1.00 1.33 H new ATOM 0 HD11 ILE A 32 -2.951 13.934 -2.834 1.00 2.25 H new ATOM 0 HD12 ILE A 32 -3.552 13.190 -4.335 1.00 2.25 H new ATOM 0 HD13 ILE A 32 -4.683 14.014 -3.235 1.00 2.25 H new ATOM 632 N GLU A 33 -6.450 8.363 -3.977 1.00 0.78 N ATOM 633 CA GLU A 33 -7.476 7.379 -4.312 1.00 0.84 C ATOM 634 C GLU A 33 -7.597 6.273 -3.269 1.00 0.81 C ATOM 635 O GLU A 33 -8.679 6.053 -2.732 1.00 0.98 O ATOM 636 CB GLU A 33 -7.221 6.757 -5.687 1.00 1.01 C ATOM 637 CG GLU A 33 -7.096 7.864 -6.725 1.00 1.82 C ATOM 638 CD GLU A 33 -7.104 7.314 -8.144 1.00 2.13 C ATOM 639 OE1 GLU A 33 -8.218 7.071 -8.654 1.00 2.53 O ATOM 640 OE2 GLU A 33 -5.992 7.130 -8.685 1.00 3.29 O ATOM 0 H GLU A 33 -5.758 8.505 -4.713 1.00 0.78 H new ATOM 0 HA GLU A 33 -8.419 7.926 -4.330 1.00 0.84 H new ATOM 0 HB2 GLU A 33 -6.310 6.159 -5.665 1.00 1.01 H new ATOM 0 HB3 GLU A 33 -8.037 6.085 -5.952 1.00 1.01 H new ATOM 0 HG2 GLU A 33 -7.918 8.569 -6.604 1.00 1.82 H new ATOM 0 HG3 GLU A 33 -6.173 8.418 -6.556 1.00 1.82 H new ATOM 647 N ILE A 34 -6.500 5.605 -2.962 1.00 0.68 N ATOM 648 CA ILE A 34 -6.506 4.421 -2.103 1.00 0.68 C ATOM 649 C ILE A 34 -6.751 4.784 -0.634 1.00 0.60 C ATOM 650 O ILE A 34 -7.514 4.110 0.065 1.00 0.65 O ATOM 651 CB ILE A 34 -5.272 3.532 -2.377 1.00 0.71 C ATOM 652 CG1 ILE A 34 -5.736 2.242 -3.074 1.00 1.27 C ATOM 653 CG2 ILE A 34 -4.452 3.203 -1.123 1.00 1.17 C ATOM 654 CD1 ILE A 34 -4.611 1.554 -3.843 1.00 1.85 C ATOM 0 H ILE A 34 -5.573 5.864 -3.300 1.00 0.68 H new ATOM 0 HA ILE A 34 -7.360 3.795 -2.361 1.00 0.68 H new ATOM 0 HB ILE A 34 -4.600 4.100 -3.020 1.00 0.71 H new ATOM 0 HG12 ILE A 34 -6.136 1.554 -2.329 1.00 1.27 H new ATOM 0 HG13 ILE A 34 -6.550 2.476 -3.760 1.00 1.27 H new ATOM 0 HG21 ILE A 34 -3.604 2.576 -1.397 1.00 1.17 H new ATOM 0 HG22 ILE A 34 -4.090 4.127 -0.672 1.00 1.17 H new ATOM 0 HG23 ILE A 34 -5.079 2.672 -0.407 1.00 1.17 H new ATOM 0 HD11 ILE A 34 -4.994 0.649 -4.315 1.00 1.85 H new ATOM 0 HD12 ILE A 34 -4.228 2.229 -4.608 1.00 1.85 H new ATOM 0 HD13 ILE A 34 -3.807 1.292 -3.155 1.00 1.85 H new ATOM 666 N ALA A 35 -6.143 5.880 -0.177 1.00 0.53 N ATOM 667 CA ALA A 35 -6.410 6.481 1.117 1.00 0.55 C ATOM 668 C ALA A 35 -7.917 6.617 1.307 1.00 0.63 C ATOM 669 O ALA A 35 -8.470 6.061 2.259 1.00 0.72 O ATOM 670 CB ALA A 35 -5.719 7.845 1.198 1.00 0.52 C ATOM 0 H ALA A 35 -5.436 6.381 -0.714 1.00 0.53 H new ATOM 0 HA ALA A 35 -6.016 5.850 1.914 1.00 0.55 H new ATOM 0 HB1 ALA A 35 -5.919 8.297 2.169 1.00 0.52 H new ATOM 0 HB2 ALA A 35 -4.644 7.716 1.072 1.00 0.52 H new ATOM 0 HB3 ALA A 35 -6.101 8.494 0.410 1.00 0.52 H new ATOM 676 N HIS A 36 -8.589 7.274 0.353 1.00 0.65 N ATOM 677 CA HIS A 36 -10.033 7.439 0.395 1.00 0.74 C ATOM 678 C HIS A 36 -10.744 6.312 -0.361 1.00 1.17 C ATOM 679 O HIS A 36 -11.809 6.524 -0.939 1.00 2.37 O ATOM 680 CB HIS A 36 -10.441 8.861 -0.028 1.00 1.06 C ATOM 681 CG HIS A 36 -10.290 9.210 -1.489 1.00 1.29 C ATOM 682 ND1 HIS A 36 -10.851 8.524 -2.541 1.00 2.72 N ATOM 683 CD2 HIS A 36 -9.776 10.377 -1.989 1.00 2.03 C ATOM 684 CE1 HIS A 36 -10.650 9.250 -3.654 1.00 3.59 C ATOM 685 NE2 HIS A 36 -9.997 10.390 -3.369 1.00 3.00 N ATOM 0 H HIS A 36 -8.144 7.700 -0.460 1.00 0.65 H new ATOM 0 HA HIS A 36 -10.374 7.342 1.426 1.00 0.74 H new ATOM 0 HB2 HIS A 36 -11.484 9.011 0.250 1.00 1.06 H new ATOM 0 HB3 HIS A 36 -9.851 9.570 0.553 1.00 1.06 H new ATOM 0 HD1 HIS A 36 -11.333 7.626 -2.486 1.00 2.72 H new ATOM 0 HD2 HIS A 36 -9.286 11.151 -1.417 1.00 2.03 H new ATOM 0 HE1 HIS A 36 -10.970 8.957 -4.643 1.00 3.59 H new ATOM 693 N ALA A 37 -10.167 5.107 -0.333 1.00 0.75 N ATOM 694 CA ALA A 37 -10.818 3.881 -0.747 1.00 0.87 C ATOM 695 C ALA A 37 -11.041 3.037 0.499 1.00 0.89 C ATOM 696 O ALA A 37 -12.187 2.865 0.905 1.00 1.24 O ATOM 697 CB ALA A 37 -10.009 3.152 -1.818 1.00 0.91 C ATOM 0 H ALA A 37 -9.209 4.964 -0.012 1.00 0.75 H new ATOM 0 HA ALA A 37 -11.780 4.095 -1.213 1.00 0.87 H new ATOM 0 HB1 ALA A 37 -10.527 2.237 -2.105 1.00 0.91 H new ATOM 0 HB2 ALA A 37 -9.898 3.795 -2.691 1.00 0.91 H new ATOM 0 HB3 ALA A 37 -9.024 2.903 -1.423 1.00 0.91 H new ATOM 703 N LEU A 38 -9.969 2.544 1.140 1.00 0.70 N ATOM 704 CA LEU A 38 -10.111 1.686 2.300 1.00 0.90 C ATOM 705 C LEU A 38 -9.864 2.439 3.616 1.00 0.88 C ATOM 706 O LEU A 38 -9.622 1.817 4.646 1.00 1.75 O ATOM 707 CB LEU A 38 -9.228 0.457 2.083 1.00 1.34 C ATOM 708 CG LEU A 38 -7.719 0.710 2.258 1.00 1.09 C ATOM 709 CD1 LEU A 38 -7.230 -0.384 3.190 1.00 2.57 C ATOM 710 CD2 LEU A 38 -6.900 0.627 0.963 1.00 1.06 C ATOM 0 H LEU A 38 -9.004 2.731 0.867 1.00 0.70 H new ATOM 0 HA LEU A 38 -11.141 1.344 2.405 1.00 0.90 H new ATOM 0 HB2 LEU A 38 -9.535 -0.322 2.781 1.00 1.34 H new ATOM 0 HB3 LEU A 38 -9.404 0.073 1.078 1.00 1.34 H new ATOM 0 HG LEU A 38 -7.585 1.726 2.630 1.00 1.09 H new ATOM 0 HD11 LEU A 38 -6.160 -0.266 3.360 1.00 2.57 H new ATOM 0 HD12 LEU A 38 -7.758 -0.315 4.141 1.00 2.57 H new ATOM 0 HD13 LEU A 38 -7.421 -1.358 2.739 1.00 2.57 H new ATOM 0 HD21 LEU A 38 -5.850 0.819 1.184 1.00 1.06 H new ATOM 0 HD22 LEU A 38 -7.004 -0.368 0.530 1.00 1.06 H new ATOM 0 HD23 LEU A 38 -7.264 1.371 0.254 1.00 1.06 H new ATOM 722 N CYS A 39 -9.948 3.775 3.587 1.00 0.76 N ATOM 723 CA CYS A 39 -9.966 4.651 4.758 1.00 0.73 C ATOM 724 C CYS A 39 -8.622 4.659 5.497 1.00 0.68 C ATOM 725 O CYS A 39 -8.595 4.647 6.727 1.00 0.86 O ATOM 726 CB CYS A 39 -11.137 4.314 5.703 1.00 0.92 C ATOM 727 SG CYS A 39 -12.733 4.484 4.863 1.00 2.94 S ATOM 0 H CYS A 39 -10.008 4.293 2.710 1.00 0.76 H new ATOM 0 HA CYS A 39 -10.127 5.665 4.391 1.00 0.73 H new ATOM 0 HB2 CYS A 39 -11.026 3.295 6.074 1.00 0.92 H new ATOM 0 HB3 CYS A 39 -11.108 4.974 6.570 1.00 0.92 H new ATOM 0 HG CYS A 39 -13.692 4.190 5.690 1.00 2.94 H new ATOM 733 N LEU A 40 -7.504 4.716 4.762 1.00 0.51 N ATOM 734 CA LEU A 40 -6.159 4.887 5.315 1.00 0.48 C ATOM 735 C LEU A 40 -5.643 6.277 4.929 1.00 0.49 C ATOM 736 O LEU A 40 -6.355 7.048 4.292 1.00 0.53 O ATOM 737 CB LEU A 40 -5.242 3.772 4.777 1.00 0.50 C ATOM 738 CG LEU A 40 -5.149 2.525 5.676 1.00 0.63 C ATOM 739 CD1 LEU A 40 -6.526 2.045 6.129 1.00 1.00 C ATOM 740 CD2 LEU A 40 -4.436 1.422 4.900 1.00 0.72 C ATOM 0 H LEU A 40 -7.512 4.643 3.745 1.00 0.51 H new ATOM 0 HA LEU A 40 -6.174 4.813 6.402 1.00 0.48 H new ATOM 0 HB2 LEU A 40 -5.601 3.468 3.794 1.00 0.50 H new ATOM 0 HB3 LEU A 40 -4.240 4.179 4.639 1.00 0.50 H new ATOM 0 HG LEU A 40 -4.590 2.782 6.575 1.00 0.63 H new ATOM 0 HD11 LEU A 40 -6.414 1.164 6.761 1.00 1.00 H new ATOM 0 HD12 LEU A 40 -7.020 2.836 6.693 1.00 1.00 H new ATOM 0 HD13 LEU A 40 -7.128 1.792 5.256 1.00 1.00 H new ATOM 0 HD21 LEU A 40 -4.361 0.530 5.522 1.00 0.72 H new ATOM 0 HD22 LEU A 40 -5.001 1.189 3.997 1.00 0.72 H new ATOM 0 HD23 LEU A 40 -3.436 1.758 4.626 1.00 0.72 H new ATOM 752 N THR A 41 -4.404 6.601 5.310 1.00 0.59 N ATOM 753 CA THR A 41 -3.747 7.856 4.982 1.00 0.60 C ATOM 754 C THR A 41 -2.494 7.580 4.142 1.00 0.58 C ATOM 755 O THR A 41 -1.872 6.519 4.243 1.00 0.65 O ATOM 756 CB THR A 41 -3.437 8.600 6.287 1.00 0.69 C ATOM 757 OG1 THR A 41 -2.682 7.761 7.140 1.00 0.88 O ATOM 758 CG2 THR A 41 -4.735 8.970 7.014 1.00 1.13 C ATOM 0 H THR A 41 -3.821 5.978 5.869 1.00 0.59 H new ATOM 0 HA THR A 41 -4.394 8.493 4.379 1.00 0.60 H new ATOM 0 HB THR A 41 -2.880 9.505 6.042 1.00 0.69 H new ATOM 0 HG1 THR A 41 -2.482 8.236 7.973 1.00 0.88 H new ATOM 0 HG21 THR A 41 -4.497 9.497 7.938 1.00 1.13 H new ATOM 0 HG22 THR A 41 -5.340 9.613 6.375 1.00 1.13 H new ATOM 0 HG23 THR A 41 -5.293 8.063 7.247 1.00 1.13 H new ATOM 766 N GLU A 42 -2.114 8.536 3.293 1.00 0.65 N ATOM 767 CA GLU A 42 -1.043 8.399 2.320 1.00 0.78 C ATOM 768 C GLU A 42 0.301 8.158 3.013 1.00 0.67 C ATOM 769 O GLU A 42 1.186 7.483 2.475 1.00 0.69 O ATOM 770 CB GLU A 42 -1.041 9.629 1.388 1.00 1.24 C ATOM 771 CG GLU A 42 -0.450 10.932 1.960 1.00 1.60 C ATOM 772 CD GLU A 42 -0.943 11.276 3.360 1.00 3.28 C ATOM 773 OE1 GLU A 42 -2.163 11.150 3.596 1.00 4.12 O ATOM 774 OE2 GLU A 42 -0.060 11.516 4.208 1.00 4.55 O ATOM 0 H GLU A 42 -2.560 9.453 3.267 1.00 0.65 H new ATOM 0 HA GLU A 42 -1.213 7.519 1.699 1.00 0.78 H new ATOM 0 HB2 GLU A 42 -0.486 9.371 0.486 1.00 1.24 H new ATOM 0 HB3 GLU A 42 -2.069 9.827 1.084 1.00 1.24 H new ATOM 0 HG2 GLU A 42 0.637 10.848 1.979 1.00 1.60 H new ATOM 0 HG3 GLU A 42 -0.694 11.755 1.288 1.00 1.60 H new ATOM 781 N ARG A 43 0.495 8.753 4.192 1.00 0.70 N ATOM 782 CA ARG A 43 1.620 8.492 5.077 1.00 0.69 C ATOM 783 C ARG A 43 1.694 7.006 5.410 1.00 0.58 C ATOM 784 O ARG A 43 2.755 6.392 5.290 1.00 0.62 O ATOM 785 CB ARG A 43 1.573 9.381 6.331 1.00 0.79 C ATOM 786 CG ARG A 43 0.163 9.653 6.869 1.00 2.37 C ATOM 787 CD ARG A 43 0.209 10.247 8.278 1.00 2.82 C ATOM 788 NE ARG A 43 -1.100 10.827 8.630 1.00 4.53 N ATOM 789 CZ ARG A 43 -1.629 10.913 9.862 1.00 5.13 C ATOM 790 NH1 ARG A 43 -0.981 10.396 10.913 1.00 5.38 N ATOM 791 NH2 ARG A 43 -2.809 11.518 10.039 1.00 5.90 N ATOM 0 H ARG A 43 -0.150 9.451 4.564 1.00 0.70 H new ATOM 0 HA ARG A 43 2.541 8.757 4.558 1.00 0.69 H new ATOM 0 HB2 ARG A 43 2.163 8.909 7.117 1.00 0.79 H new ATOM 0 HB3 ARG A 43 2.051 10.334 6.103 1.00 0.79 H new ATOM 0 HG2 ARG A 43 -0.357 10.339 6.200 1.00 2.37 H new ATOM 0 HG3 ARG A 43 -0.409 8.725 6.882 1.00 2.37 H new ATOM 0 HD2 ARG A 43 0.477 9.474 8.998 1.00 2.82 H new ATOM 0 HD3 ARG A 43 0.981 11.014 8.332 1.00 2.82 H new ATOM 0 HE ARG A 43 -1.659 11.200 7.863 1.00 4.53 H new ATOM 0 HH11 ARG A 43 -0.081 9.934 10.781 1.00 5.38 H new ATOM 0 HH12 ARG A 43 -1.387 10.464 11.846 1.00 5.38 H new ATOM 0 HH21 ARG A 43 -3.305 11.913 9.240 1.00 5.90 H new ATOM 0 HH22 ARG A 43 -3.213 11.585 10.973 1.00 5.90 H new ATOM 805 N GLN A 44 0.566 6.406 5.782 1.00 0.52 N ATOM 806 CA GLN A 44 0.569 4.998 6.108 1.00 0.52 C ATOM 807 C GLN A 44 0.763 4.175 4.827 1.00 0.56 C ATOM 808 O GLN A 44 1.471 3.172 4.866 1.00 0.61 O ATOM 809 CB GLN A 44 -0.613 4.645 7.034 1.00 0.64 C ATOM 810 CG GLN A 44 -1.791 3.901 6.398 1.00 1.21 C ATOM 811 CD GLN A 44 -1.607 2.388 6.477 1.00 2.47 C ATOM 812 OE1 GLN A 44 -1.027 1.775 5.588 1.00 3.89 O ATOM 813 NE2 GLN A 44 -2.115 1.767 7.539 1.00 2.88 N ATOM 0 H GLN A 44 -0.340 6.868 5.862 1.00 0.52 H new ATOM 0 HA GLN A 44 1.426 4.719 6.722 1.00 0.52 H new ATOM 0 HB2 GLN A 44 -0.232 4.038 7.855 1.00 0.64 H new ATOM 0 HB3 GLN A 44 -0.991 5.570 7.470 1.00 0.64 H new ATOM 0 HG2 GLN A 44 -2.715 4.183 6.902 1.00 1.21 H new ATOM 0 HG3 GLN A 44 -1.892 4.202 5.355 1.00 1.21 H new ATOM 0 HE21 GLN A 44 -2.593 2.303 8.263 1.00 2.88 H new ATOM 0 HE22 GLN A 44 -2.027 0.755 7.629 1.00 2.88 H new ATOM 822 N ILE A 45 0.216 4.607 3.674 1.00 0.59 N ATOM 823 CA ILE A 45 0.279 3.737 2.496 1.00 0.50 C ATOM 824 C ILE A 45 1.706 3.796 1.952 1.00 0.66 C ATOM 825 O ILE A 45 2.159 2.882 1.267 1.00 1.02 O ATOM 826 CB ILE A 45 -0.785 4.081 1.431 1.00 0.60 C ATOM 827 CG1 ILE A 45 -2.240 3.879 1.890 1.00 0.61 C ATOM 828 CG2 ILE A 45 -0.606 3.269 0.145 1.00 0.86 C ATOM 829 CD1 ILE A 45 -2.826 2.481 1.994 1.00 1.53 C ATOM 0 H ILE A 45 -0.250 5.504 3.539 1.00 0.59 H new ATOM 0 HA ILE A 45 0.038 2.714 2.785 1.00 0.50 H new ATOM 0 HB ILE A 45 -0.617 5.143 1.253 1.00 0.60 H new ATOM 0 HG12 ILE A 45 -2.335 4.342 2.872 1.00 0.61 H new ATOM 0 HG13 ILE A 45 -2.875 4.445 1.208 1.00 0.61 H new ATOM 0 HG21 ILE A 45 -1.378 3.548 -0.572 1.00 0.86 H new ATOM 0 HG22 ILE A 45 0.376 3.475 -0.281 1.00 0.86 H new ATOM 0 HG23 ILE A 45 -0.688 2.206 0.372 1.00 0.86 H new ATOM 0 HD11 ILE A 45 -3.860 2.544 2.333 1.00 1.53 H new ATOM 0 HD12 ILE A 45 -2.793 1.999 1.017 1.00 1.53 H new ATOM 0 HD13 ILE A 45 -2.246 1.895 2.707 1.00 1.53 H new ATOM 841 N LYS A 46 2.440 4.881 2.220 1.00 0.51 N ATOM 842 CA LYS A 46 3.892 4.836 2.134 1.00 0.44 C ATOM 843 C LYS A 46 4.438 3.721 3.031 1.00 0.50 C ATOM 844 O LYS A 46 5.010 2.773 2.502 1.00 0.74 O ATOM 845 CB LYS A 46 4.502 6.205 2.455 1.00 0.49 C ATOM 846 CG LYS A 46 4.562 7.072 1.192 1.00 1.52 C ATOM 847 CD LYS A 46 5.211 8.440 1.451 1.00 2.39 C ATOM 848 CE LYS A 46 4.471 9.308 2.479 1.00 3.81 C ATOM 849 NZ LYS A 46 3.036 9.467 2.164 1.00 5.31 N ATOM 0 H LYS A 46 2.055 5.785 2.494 1.00 0.51 H new ATOM 0 HA LYS A 46 4.184 4.601 1.110 1.00 0.44 H new ATOM 0 HB2 LYS A 46 3.907 6.705 3.219 1.00 0.49 H new ATOM 0 HB3 LYS A 46 5.504 6.077 2.864 1.00 0.49 H new ATOM 0 HG2 LYS A 46 5.124 6.546 0.420 1.00 1.52 H new ATOM 0 HG3 LYS A 46 3.553 7.219 0.807 1.00 1.52 H new ATOM 0 HD2 LYS A 46 6.234 8.284 1.794 1.00 2.39 H new ATOM 0 HD3 LYS A 46 5.270 8.985 0.509 1.00 2.39 H new ATOM 0 HE2 LYS A 46 4.574 8.861 3.468 1.00 3.81 H new ATOM 0 HE3 LYS A 46 4.940 10.291 2.523 1.00 3.81 H new ATOM 0 HZ1 LYS A 46 2.585 10.061 2.889 1.00 5.31 H new ATOM 0 HZ2 LYS A 46 2.933 9.919 1.233 1.00 5.31 H new ATOM 0 HZ3 LYS A 46 2.579 8.533 2.148 1.00 5.31 H new ATOM 863 N ILE A 47 4.265 3.818 4.353 1.00 0.43 N ATOM 864 CA ILE A 47 4.831 2.852 5.304 1.00 0.46 C ATOM 865 C ILE A 47 4.541 1.397 4.897 1.00 0.44 C ATOM 866 O ILE A 47 5.473 0.623 4.668 1.00 0.52 O ATOM 867 CB ILE A 47 4.393 3.165 6.749 1.00 0.48 C ATOM 868 CG1 ILE A 47 5.001 4.515 7.171 1.00 0.73 C ATOM 869 CG2 ILE A 47 4.859 2.065 7.723 1.00 0.54 C ATOM 870 CD1 ILE A 47 4.445 5.042 8.494 1.00 1.98 C ATOM 0 H ILE A 47 3.730 4.566 4.795 1.00 0.43 H new ATOM 0 HA ILE A 47 5.915 2.960 5.272 1.00 0.46 H new ATOM 0 HB ILE A 47 3.304 3.209 6.783 1.00 0.48 H new ATOM 0 HG12 ILE A 47 6.082 4.408 7.256 1.00 0.73 H new ATOM 0 HG13 ILE A 47 4.815 5.250 6.388 1.00 0.73 H new ATOM 0 HG21 ILE A 47 4.536 2.313 8.734 1.00 0.54 H new ATOM 0 HG22 ILE A 47 4.425 1.110 7.428 1.00 0.54 H new ATOM 0 HG23 ILE A 47 5.946 1.993 7.697 1.00 0.54 H new ATOM 0 HD11 ILE A 47 4.916 5.996 8.732 1.00 1.98 H new ATOM 0 HD12 ILE A 47 3.367 5.181 8.406 1.00 1.98 H new ATOM 0 HD13 ILE A 47 4.655 4.325 9.288 1.00 1.98 H new ATOM 882 N TRP A 48 3.263 1.012 4.810 1.00 0.39 N ATOM 883 CA TRP A 48 2.905 -0.374 4.532 1.00 0.41 C ATOM 884 C TRP A 48 3.453 -0.793 3.159 1.00 0.50 C ATOM 885 O TRP A 48 4.055 -1.863 3.061 1.00 0.60 O ATOM 886 CB TRP A 48 1.395 -0.614 4.729 1.00 0.42 C ATOM 887 CG TRP A 48 0.932 -2.051 4.729 1.00 0.53 C ATOM 888 CD1 TRP A 48 0.563 -2.790 5.801 1.00 0.63 C ATOM 889 CD2 TRP A 48 0.750 -2.930 3.588 1.00 0.64 C ATOM 890 NE1 TRP A 48 0.143 -4.047 5.394 1.00 0.77 N ATOM 891 CE2 TRP A 48 0.272 -4.210 4.032 1.00 0.77 C ATOM 892 CE3 TRP A 48 0.837 -2.723 2.203 1.00 0.72 C ATOM 893 CZ2 TRP A 48 -0.025 -5.252 3.126 1.00 0.90 C ATOM 894 CZ3 TRP A 48 0.636 -3.780 1.323 1.00 0.87 C ATOM 895 CH2 TRP A 48 0.272 -5.034 1.791 1.00 0.93 C ATOM 0 H TRP A 48 2.468 1.640 4.928 1.00 0.39 H new ATOM 0 HA TRP A 48 3.381 -1.033 5.258 1.00 0.41 H new ATOM 0 HB2 TRP A 48 1.099 -0.161 5.675 1.00 0.42 H new ATOM 0 HB3 TRP A 48 0.860 -0.084 3.941 1.00 0.42 H new ATOM 0 HD1 TRP A 48 0.592 -2.450 6.826 1.00 0.63 H new ATOM 0 HE1 TRP A 48 -0.217 -4.763 6.025 1.00 0.77 H new ATOM 0 HE3 TRP A 48 1.061 -1.739 1.819 1.00 0.72 H new ATOM 0 HZ2 TRP A 48 -0.465 -6.180 3.460 1.00 0.90 H new ATOM 0 HZ3 TRP A 48 0.765 -3.623 0.262 1.00 0.87 H new ATOM 0 HH2 TRP A 48 0.219 -5.860 1.098 1.00 0.93 H new ATOM 906 N PHE A 49 3.327 0.046 2.112 1.00 0.50 N ATOM 907 CA PHE A 49 3.917 -0.303 0.816 1.00 0.64 C ATOM 908 C PHE A 49 5.423 -0.501 0.932 1.00 0.77 C ATOM 909 O PHE A 49 5.951 -1.389 0.276 1.00 1.08 O ATOM 910 CB PHE A 49 3.674 0.717 -0.317 1.00 0.59 C ATOM 911 CG PHE A 49 2.377 0.565 -1.101 1.00 0.59 C ATOM 912 CD1 PHE A 49 1.190 0.325 -0.386 1.00 0.55 C ATOM 913 CD2 PHE A 49 2.396 0.369 -2.498 1.00 0.76 C ATOM 914 CE1 PHE A 49 0.036 -0.115 -1.048 1.00 0.66 C ATOM 915 CE2 PHE A 49 1.257 -0.136 -3.152 1.00 0.86 C ATOM 916 CZ PHE A 49 0.069 -0.350 -2.429 1.00 0.81 C ATOM 0 H PHE A 49 2.838 0.941 2.139 1.00 0.50 H new ATOM 0 HA PHE A 49 3.403 -1.225 0.545 1.00 0.64 H new ATOM 0 HB2 PHE A 49 3.697 1.718 0.114 1.00 0.59 H new ATOM 0 HB3 PHE A 49 4.506 0.653 -1.018 1.00 0.59 H new ATOM 0 HD1 PHE A 49 1.168 0.481 0.682 1.00 0.55 H new ATOM 0 HD2 PHE A 49 3.284 0.606 -3.065 1.00 0.76 H new ATOM 0 HE1 PHE A 49 -0.878 -0.273 -0.494 1.00 0.66 H new ATOM 0 HE2 PHE A 49 1.295 -0.359 -4.208 1.00 0.86 H new ATOM 0 HZ PHE A 49 -0.818 -0.696 -2.939 1.00 0.81 H new ATOM 926 N GLN A 50 6.107 0.378 1.665 1.00 0.71 N ATOM 927 CA GLN A 50 7.556 0.405 1.780 1.00 0.80 C ATOM 928 C GLN A 50 8.056 -0.863 2.468 1.00 0.61 C ATOM 929 O GLN A 50 9.001 -1.486 1.985 1.00 0.59 O ATOM 930 CB GLN A 50 7.976 1.679 2.522 1.00 1.00 C ATOM 931 CG GLN A 50 9.495 1.788 2.691 1.00 0.97 C ATOM 932 CD GLN A 50 9.879 3.140 3.280 1.00 1.56 C ATOM 933 OE1 GLN A 50 10.538 3.940 2.626 1.00 2.71 O ATOM 934 NE2 GLN A 50 9.454 3.413 4.511 1.00 1.88 N ATOM 0 H GLN A 50 5.650 1.110 2.209 1.00 0.71 H new ATOM 0 HA GLN A 50 8.013 0.426 0.791 1.00 0.80 H new ATOM 0 HB2 GLN A 50 7.611 2.550 1.977 1.00 1.00 H new ATOM 0 HB3 GLN A 50 7.503 1.696 3.504 1.00 1.00 H new ATOM 0 HG2 GLN A 50 9.851 0.989 3.341 1.00 0.97 H new ATOM 0 HG3 GLN A 50 9.983 1.655 1.726 1.00 0.97 H new ATOM 0 HE21 GLN A 50 8.907 2.723 5.027 1.00 1.88 H new ATOM 0 HE22 GLN A 50 9.675 4.312 4.939 1.00 1.88 H new ATOM 943 N ASN A 51 7.409 -1.261 3.569 1.00 0.57 N ATOM 944 CA ASN A 51 7.679 -2.561 4.175 1.00 0.59 C ATOM 945 C ASN A 51 7.437 -3.651 3.127 1.00 0.58 C ATOM 946 O ASN A 51 8.365 -4.373 2.762 1.00 0.69 O ATOM 947 CB ASN A 51 6.829 -2.755 5.440 1.00 0.70 C ATOM 948 CG ASN A 51 7.056 -4.110 6.118 1.00 1.98 C ATOM 949 OD1 ASN A 51 7.591 -5.046 5.537 1.00 3.37 O ATOM 950 ND2 ASN A 51 6.649 -4.238 7.376 1.00 2.85 N ATOM 0 H ASN A 51 6.703 -0.705 4.051 1.00 0.57 H new ATOM 0 HA ASN A 51 8.719 -2.622 4.495 1.00 0.59 H new ATOM 0 HB2 ASN A 51 7.057 -1.959 6.149 1.00 0.70 H new ATOM 0 HB3 ASN A 51 5.775 -2.658 5.180 1.00 0.70 H new ATOM 0 HD21 ASN A 51 6.781 -5.122 7.867 1.00 2.85 H new ATOM 0 HD22 ASN A 51 6.205 -3.452 7.851 1.00 2.85 H new ATOM 957 N ARG A 52 6.211 -3.718 2.598 1.00 0.58 N ATOM 958 CA ARG A 52 5.759 -4.644 1.577 1.00 0.65 C ATOM 959 C ARG A 52 6.442 -4.310 0.224 1.00 0.99 C ATOM 960 O ARG A 52 5.773 -4.000 -0.756 1.00 2.23 O ATOM 961 CB ARG A 52 4.209 -4.523 1.621 1.00 0.93 C ATOM 962 CG ARG A 52 3.364 -5.718 1.144 1.00 1.19 C ATOM 963 CD ARG A 52 2.658 -5.604 -0.223 1.00 1.78 C ATOM 964 NE ARG A 52 3.221 -4.508 -0.969 1.00 2.58 N ATOM 965 CZ ARG A 52 2.867 -3.282 -1.394 1.00 4.45 C ATOM 966 NH1 ARG A 52 1.614 -2.889 -1.636 1.00 5.61 N ATOM 967 NH2 ARG A 52 3.857 -2.421 -1.625 1.00 5.76 N ATOM 0 H ARG A 52 5.469 -3.085 2.896 1.00 0.58 H new ATOM 0 HA ARG A 52 6.033 -5.687 1.733 1.00 0.65 H new ATOM 0 HB2 ARG A 52 3.923 -4.305 2.650 1.00 0.93 H new ATOM 0 HB3 ARG A 52 3.927 -3.658 1.021 1.00 0.93 H new ATOM 0 HG2 ARG A 52 4.012 -6.594 1.114 1.00 1.19 H new ATOM 0 HG3 ARG A 52 2.602 -5.911 1.899 1.00 1.19 H new ATOM 0 HD2 ARG A 52 2.772 -6.533 -0.781 1.00 1.78 H new ATOM 0 HD3 ARG A 52 1.589 -5.448 -0.079 1.00 1.78 H new ATOM 0 HE ARG A 52 4.173 -4.727 -1.263 1.00 2.58 H new ATOM 0 HH11 ARG A 52 0.840 -3.539 -1.500 1.00 5.61 H new ATOM 0 HH12 ARG A 52 1.431 -1.938 -1.957 1.00 5.61 H new ATOM 0 HH21 ARG A 52 4.825 -2.706 -1.478 1.00 5.76 H new ATOM 0 HH22 ARG A 52 3.647 -1.477 -1.949 1.00 5.76 H new ATOM 981 N ARG A 53 7.778 -4.357 0.155 1.00 0.97 N ATOM 982 CA ARG A 53 8.640 -3.948 -0.962 1.00 0.88 C ATOM 983 C ARG A 53 10.103 -4.232 -0.622 1.00 0.63 C ATOM 984 O ARG A 53 10.890 -4.603 -1.496 1.00 0.60 O ATOM 985 CB ARG A 53 8.549 -2.443 -1.268 1.00 1.16 C ATOM 986 CG ARG A 53 7.823 -2.123 -2.583 1.00 1.69 C ATOM 987 CD ARG A 53 7.972 -0.632 -2.931 1.00 2.22 C ATOM 988 NE ARG A 53 9.391 -0.237 -3.022 1.00 2.36 N ATOM 989 CZ ARG A 53 9.896 0.970 -2.711 1.00 2.98 C ATOM 990 NH1 ARG A 53 9.080 2.013 -2.533 1.00 3.64 N ATOM 991 NH2 ARG A 53 11.219 1.125 -2.577 1.00 4.01 N ATOM 0 H ARG A 53 8.327 -4.709 0.939 1.00 0.97 H new ATOM 0 HA ARG A 53 8.297 -4.515 -1.827 1.00 0.88 H new ATOM 0 HB2 ARG A 53 8.032 -1.945 -0.448 1.00 1.16 H new ATOM 0 HB3 ARG A 53 9.556 -2.028 -1.309 1.00 1.16 H new ATOM 0 HG2 ARG A 53 8.231 -2.733 -3.389 1.00 1.69 H new ATOM 0 HG3 ARG A 53 6.767 -2.378 -2.494 1.00 1.69 H new ATOM 0 HD2 ARG A 53 7.475 -0.427 -3.879 1.00 2.22 H new ATOM 0 HD3 ARG A 53 7.473 -0.029 -2.173 1.00 2.22 H new ATOM 0 HE ARG A 53 10.049 -0.944 -3.351 1.00 2.36 H new ATOM 0 HH11 ARG A 53 8.072 1.895 -2.633 1.00 3.64 H new ATOM 0 HH12 ARG A 53 9.465 2.928 -2.297 1.00 3.64 H new ATOM 0 HH21 ARG A 53 11.842 0.328 -2.711 1.00 4.01 H new ATOM 0 HH22 ARG A 53 11.604 2.040 -2.341 1.00 4.01 H new ATOM 1005 N MET A 54 10.495 -4.001 0.635 1.00 0.59 N ATOM 1006 CA MET A 54 11.721 -4.542 1.147 1.00 0.62 C ATOM 1007 C MET A 54 11.601 -6.071 1.040 1.00 0.57 C ATOM 1008 O MET A 54 10.501 -6.619 0.983 1.00 0.65 O ATOM 1009 CB MET A 54 11.930 -3.956 2.557 1.00 0.79 C ATOM 1010 CG MET A 54 12.412 -4.984 3.571 1.00 0.90 C ATOM 1011 SD MET A 54 12.929 -4.357 5.191 1.00 1.48 S ATOM 1012 CE MET A 54 14.407 -3.417 4.741 1.00 3.22 C ATOM 0 H MET A 54 9.968 -3.440 1.304 1.00 0.59 H new ATOM 0 HA MET A 54 12.622 -4.274 0.595 1.00 0.62 H new ATOM 0 HB2 MET A 54 12.654 -3.143 2.501 1.00 0.79 H new ATOM 0 HB3 MET A 54 10.992 -3.524 2.906 1.00 0.79 H new ATOM 0 HG2 MET A 54 11.612 -5.708 3.727 1.00 0.90 H new ATOM 0 HG3 MET A 54 13.251 -5.525 3.133 1.00 0.90 H new ATOM 0 HE1 MET A 54 14.957 -3.150 5.643 1.00 3.22 H new ATOM 0 HE2 MET A 54 15.042 -4.024 4.096 1.00 3.22 H new ATOM 0 HE3 MET A 54 14.114 -2.510 4.212 1.00 3.22 H new ATOM 1022 N LYS A 55 12.743 -6.746 0.927 1.00 0.80 N ATOM 1023 CA LYS A 55 12.822 -8.161 0.596 1.00 1.00 C ATOM 1024 C LYS A 55 12.378 -8.412 -0.856 1.00 0.93 C ATOM 1025 O LYS A 55 11.831 -9.460 -1.189 1.00 1.37 O ATOM 1026 CB LYS A 55 12.135 -9.028 1.682 1.00 1.31 C ATOM 1027 CG LYS A 55 13.053 -10.097 2.306 1.00 2.94 C ATOM 1028 CD LYS A 55 12.796 -11.529 1.815 1.00 3.02 C ATOM 1029 CE LYS A 55 11.549 -12.167 2.439 1.00 3.03 C ATOM 1030 NZ LYS A 55 11.524 -13.625 2.195 1.00 3.89 N ATOM 0 H LYS A 55 13.656 -6.313 1.066 1.00 0.80 H new ATOM 0 HA LYS A 55 13.861 -8.491 0.616 1.00 1.00 H new ATOM 0 HB2 LYS A 55 11.765 -8.375 2.473 1.00 1.31 H new ATOM 0 HB3 LYS A 55 11.267 -9.521 1.243 1.00 1.31 H new ATOM 0 HG2 LYS A 55 14.090 -9.835 2.094 1.00 2.94 H new ATOM 0 HG3 LYS A 55 12.933 -10.072 3.389 1.00 2.94 H new ATOM 0 HD2 LYS A 55 12.688 -11.520 0.730 1.00 3.02 H new ATOM 0 HD3 LYS A 55 13.665 -12.146 2.044 1.00 3.02 H new ATOM 0 HE2 LYS A 55 11.535 -11.973 3.512 1.00 3.03 H new ATOM 0 HE3 LYS A 55 10.653 -11.709 2.020 1.00 3.03 H new ATOM 0 HZ1 LYS A 55 10.671 -14.035 2.627 1.00 3.89 H new ATOM 0 HZ2 LYS A 55 11.515 -13.805 1.171 1.00 3.89 H new ATOM 0 HZ3 LYS A 55 12.369 -14.062 2.616 1.00 3.89 H new ATOM 1044 N TRP A 56 12.657 -7.432 -1.731 1.00 1.01 N ATOM 1045 CA TRP A 56 12.515 -7.513 -3.182 1.00 0.95 C ATOM 1046 C TRP A 56 13.631 -6.644 -3.795 1.00 0.91 C ATOM 1047 O TRP A 56 14.650 -7.177 -4.252 1.00 1.12 O ATOM 1048 CB TRP A 56 11.076 -7.122 -3.575 1.00 0.98 C ATOM 1049 CG TRP A 56 10.583 -7.512 -4.934 1.00 1.16 C ATOM 1050 CD1 TRP A 56 9.892 -8.634 -5.231 1.00 1.50 C ATOM 1051 CD2 TRP A 56 10.657 -6.759 -6.176 1.00 1.32 C ATOM 1052 NE1 TRP A 56 9.501 -8.603 -6.556 1.00 1.76 N ATOM 1053 CE2 TRP A 56 9.965 -7.476 -7.196 1.00 1.68 C ATOM 1054 CE3 TRP A 56 11.227 -5.527 -6.533 1.00 1.47 C ATOM 1055 CZ2 TRP A 56 9.864 -7.001 -8.512 1.00 2.05 C ATOM 1056 CZ3 TRP A 56 11.205 -5.077 -7.865 1.00 1.89 C ATOM 1057 CH2 TRP A 56 10.490 -5.790 -8.844 1.00 2.15 C ATOM 0 H TRP A 56 13.003 -6.523 -1.425 1.00 1.01 H new ATOM 0 HA TRP A 56 12.644 -8.521 -3.576 1.00 0.95 H new ATOM 0 HB2 TRP A 56 10.400 -7.556 -2.838 1.00 0.98 H new ATOM 0 HB3 TRP A 56 10.990 -6.039 -3.488 1.00 0.98 H new ATOM 0 HD1 TRP A 56 9.678 -9.434 -4.538 1.00 1.50 H new ATOM 0 HE1 TRP A 56 8.938 -9.326 -7.004 1.00 1.76 H new ATOM 0 HE3 TRP A 56 11.690 -4.915 -5.773 1.00 1.47 H new ATOM 0 HZ2 TRP A 56 9.314 -7.558 -9.256 1.00 2.05 H new ATOM 0 HZ3 TRP A 56 11.740 -4.179 -8.138 1.00 1.89 H new ATOM 0 HH2 TRP A 56 10.423 -5.405 -9.851 1.00 2.15 H new