USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 452 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 17 CYS SG : rot 31:sc= 0.467 USER MOD Set 1.2: A 31 LYS NZ :NH3+ -106:sc= 0.159 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.315 X(o=-0.32,f=-0.39) USER MOD Single : A 18 SER OG : rot 180:sc= 0.126 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0599 K(o=-0.06,f=-2.1) USER MOD Single : A 26 HIS : no HD1:sc= -2.4 X(o=-2.4,f=-2.3) USER MOD Single : A 28 ASN : amide:sc= -0.0223 X(o=-0.022,f=-0.022) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.38) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0138 USER MOD Single : A 40 GLN : amide:sc= 0.554 K(o=0.55,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.0143 X(o=-0.014,f=-0.48) USER MOD Single : A 43 ASN : amide:sc= -1.62! C(o=-1.6!,f=-1.6!) USER MOD Single : A 50 HIS :FLIP no HD1:sc= -0.239 F(o=-0.9,f=-0.24) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0.0157 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N ASN A 10 -0.637 1.139 6.700 1.00 0.00 N ATOM 98 CA ASN A 10 0.197 0.184 5.994 1.00 0.00 C ATOM 99 C ASN A 10 0.258 0.502 4.494 1.00 0.00 C ATOM 100 O ASN A 10 -0.518 1.315 3.985 1.00 0.00 O ATOM 101 CB ASN A 10 -0.367 -1.229 6.213 1.00 0.00 C ATOM 102 CG ASN A 10 -0.306 -1.666 7.662 1.00 0.00 C ATOM 103 OD1 ASN A 10 0.687 -2.245 8.094 1.00 0.00 O ATOM 104 ND2 ASN A 10 -1.337 -1.410 8.447 1.00 0.00 N ATOM 0 HA ASN A 10 1.212 0.245 6.386 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.402 -1.259 5.872 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.191 -1.937 5.601 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.315 -1.694 9.426 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.155 -0.928 8.074 1.00 0.00 H new ATOM 111 N LEU A 11 1.118 -0.215 3.768 1.00 0.00 N ATOM 112 CA LEU A 11 1.263 -0.117 2.322 1.00 0.00 C ATOM 113 C LEU A 11 -0.053 -0.580 1.696 1.00 0.00 C ATOM 114 O LEU A 11 -0.700 -1.477 2.219 1.00 0.00 O ATOM 115 CB LEU A 11 2.518 -0.934 1.925 1.00 0.00 C ATOM 116 CG LEU A 11 2.687 -1.389 0.494 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.766 -0.200 -0.459 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.997 -2.199 0.497 1.00 0.00 C ATOM 0 H LEU A 11 1.749 -0.899 4.186 1.00 0.00 H new ATOM 0 HA LEU A 11 1.432 0.895 1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.392 -0.336 2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.542 -1.823 2.555 1.00 0.00 H new ATOM 0 HG LEU A 11 1.841 -1.982 0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.887 -0.560 -1.481 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.849 0.385 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.618 0.425 -0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.198 -2.570 -0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.819 -1.560 0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.902 -3.042 1.182 1.00 0.00 H new ATOM 130 N LYS A 12 -0.460 -0.004 0.564 1.00 0.00 N ATOM 131 CA LYS A 12 -1.528 -0.547 -0.274 1.00 0.00 C ATOM 132 C LYS A 12 -0.980 -0.808 -1.661 1.00 0.00 C ATOM 133 O LYS A 12 -0.099 -0.080 -2.139 1.00 0.00 O ATOM 134 CB LYS A 12 -2.767 0.361 -0.301 1.00 0.00 C ATOM 135 CG LYS A 12 -3.512 0.348 1.043 1.00 0.00 C ATOM 136 CD LYS A 12 -5.030 0.307 0.873 1.00 0.00 C ATOM 137 CE LYS A 12 -5.773 0.348 2.216 1.00 0.00 C ATOM 138 NZ LYS A 12 -6.334 1.664 2.585 1.00 0.00 N ATOM 0 H LYS A 12 -0.054 0.859 0.201 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.869 -1.489 0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.465 1.381 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.440 0.034 -1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.192 -0.517 1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.238 1.235 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.347 1.151 0.260 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.308 -0.599 0.335 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.584 -0.379 2.186 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.088 0.030 3.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.815 1.591 3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.566 2.363 2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.016 1.966 1.860 1.00 0.00 H new ATOM 152 N ALA A 13 -1.512 -1.836 -2.306 1.00 0.00 N ATOM 153 CA ALA A 13 -1.202 -2.171 -3.679 1.00 0.00 C ATOM 154 C ALA A 13 -2.515 -2.415 -4.407 1.00 0.00 C ATOM 155 O ALA A 13 -3.405 -3.088 -3.876 1.00 0.00 O ATOM 156 CB ALA A 13 -0.217 -3.337 -3.757 1.00 0.00 C ATOM 0 H ALA A 13 -2.185 -2.471 -1.876 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.688 -1.349 -4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.004 -3.564 -4.802 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.709 -3.066 -3.249 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.652 -4.213 -3.276 1.00 0.00 H new ATOM 162 N GLN A 14 -2.640 -1.829 -5.599 1.00 0.00 N ATOM 163 CA GLN A 14 -3.792 -1.985 -6.461 1.00 0.00 C ATOM 164 C GLN A 14 -3.581 -3.276 -7.255 1.00 0.00 C ATOM 165 O GLN A 14 -2.560 -3.428 -7.931 1.00 0.00 O ATOM 166 CB GLN A 14 -3.924 -0.753 -7.380 1.00 0.00 C ATOM 167 CG GLN A 14 -5.238 -0.746 -8.184 1.00 0.00 C ATOM 168 CD GLN A 14 -5.271 0.330 -9.278 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.296 0.514 -10.012 1.00 0.00 O ATOM 170 NE2 GLN A 14 -6.372 1.025 -9.500 1.00 0.00 N ATOM 0 H GLN A 14 -1.922 -1.221 -5.992 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.720 -2.054 -5.893 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.868 0.153 -6.776 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.081 -0.728 -8.070 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.382 -1.725 -8.642 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.073 -0.587 -7.502 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.190 0.889 -8.906 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.405 1.698 -10.266 1.00 0.00 H new ATOM 179 N ALA A 15 -4.508 -4.225 -7.156 1.00 0.00 N ATOM 180 CA ALA A 15 -4.536 -5.394 -8.026 1.00 0.00 C ATOM 181 C ALA A 15 -4.689 -4.968 -9.492 1.00 0.00 C ATOM 182 O ALA A 15 -5.408 -4.022 -9.802 1.00 0.00 O ATOM 183 CB ALA A 15 -5.689 -6.290 -7.588 1.00 0.00 C ATOM 0 H ALA A 15 -5.261 -4.204 -6.469 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.599 -5.945 -7.946 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.728 -7.172 -8.227 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.538 -6.598 -6.553 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.627 -5.741 -7.670 1.00 0.00 H new ATOM 189 N LEU A 16 -4.043 -5.677 -10.416 1.00 0.00 N ATOM 190 CA LEU A 16 -4.055 -5.368 -11.850 1.00 0.00 C ATOM 191 C LEU A 16 -4.940 -6.328 -12.633 1.00 0.00 C ATOM 192 O LEU A 16 -5.252 -6.040 -13.786 1.00 0.00 O ATOM 193 CB LEU A 16 -2.637 -5.439 -12.443 1.00 0.00 C ATOM 194 CG LEU A 16 -1.617 -4.497 -11.791 1.00 0.00 C ATOM 195 CD1 LEU A 16 -0.253 -4.702 -12.442 1.00 0.00 C ATOM 196 CD2 LEU A 16 -2.048 -3.035 -11.896 1.00 0.00 C ATOM 0 H LEU A 16 -3.485 -6.499 -10.187 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.452 -4.357 -11.939 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.273 -6.463 -12.355 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.692 -5.211 -13.507 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.556 -4.737 -10.730 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.474 -4.034 -11.981 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.065 -5.735 -12.303 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.322 -4.483 -13.508 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.299 -2.400 -11.423 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.146 -2.759 -12.946 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.007 -2.901 -11.395 1.00 0.00 H new ATOM 208 N CYS A 17 -5.335 -7.448 -12.030 1.00 0.00 N ATOM 209 CA CYS A 17 -6.186 -8.488 -12.578 1.00 0.00 C ATOM 210 C CYS A 17 -6.942 -9.100 -11.403 1.00 0.00 C ATOM 211 O CYS A 17 -6.439 -9.103 -10.283 1.00 0.00 O ATOM 212 CB CYS A 17 -5.307 -9.535 -13.282 1.00 0.00 C ATOM 213 SG CYS A 17 -5.026 -8.994 -14.996 1.00 0.00 S ATOM 0 H CYS A 17 -5.044 -7.662 -11.076 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.891 -8.099 -13.313 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.357 -9.645 -12.759 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.794 -10.510 -13.268 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.031 -7.695 -15.047 1.00 0.00 H new ATOM 219 N SER A 18 -8.140 -9.613 -11.656 1.00 0.00 N ATOM 220 CA SER A 18 -8.925 -10.400 -10.718 1.00 0.00 C ATOM 221 C SER A 18 -8.215 -11.735 -10.462 1.00 0.00 C ATOM 222 O SER A 18 -7.662 -12.314 -11.402 1.00 0.00 O ATOM 223 CB SER A 18 -10.326 -10.609 -11.329 1.00 0.00 C ATOM 224 OG SER A 18 -10.296 -10.526 -12.749 1.00 0.00 O ATOM 0 H SER A 18 -8.607 -9.487 -12.554 1.00 0.00 H new ATOM 0 HA SER A 18 -9.029 -9.890 -9.760 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.713 -11.583 -11.029 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.011 -9.859 -10.935 1.00 0.00 H new ATOM 0 HG SER A 18 -11.199 -10.665 -13.104 1.00 0.00 H new ATOM 230 N TRP A 19 -8.239 -12.263 -9.236 1.00 0.00 N ATOM 231 CA TRP A 19 -7.718 -13.587 -8.922 1.00 0.00 C ATOM 232 C TRP A 19 -8.318 -14.112 -7.610 1.00 0.00 C ATOM 233 O TRP A 19 -8.753 -13.329 -6.767 1.00 0.00 O ATOM 234 CB TRP A 19 -6.189 -13.515 -8.840 1.00 0.00 C ATOM 235 CG TRP A 19 -5.553 -14.840 -8.593 1.00 0.00 C ATOM 236 CD1 TRP A 19 -5.618 -15.903 -9.420 1.00 0.00 C ATOM 237 CD2 TRP A 19 -4.865 -15.298 -7.398 1.00 0.00 C ATOM 238 NE1 TRP A 19 -5.004 -16.982 -8.817 1.00 0.00 N ATOM 239 CE2 TRP A 19 -4.563 -16.682 -7.544 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.491 -14.671 -6.197 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -3.929 -17.418 -6.529 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -3.835 -15.388 -5.180 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.545 -16.753 -5.354 1.00 0.00 C ATOM 0 H TRP A 19 -8.626 -11.775 -8.428 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.001 -14.285 -9.710 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.801 -13.100 -9.770 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.906 -12.829 -8.042 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.077 -15.909 -10.398 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -4.890 -17.894 -9.260 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.710 -13.623 -6.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.741 -18.475 -6.650 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.554 -14.889 -4.264 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -3.023 -17.293 -4.578 1.00 0.00 H new ATOM 254 N THR A 20 -8.317 -15.433 -7.424 1.00 0.00 N ATOM 255 CA THR A 20 -9.085 -16.144 -6.411 1.00 0.00 C ATOM 256 C THR A 20 -8.174 -16.969 -5.501 1.00 0.00 C ATOM 257 O THR A 20 -7.100 -17.413 -5.920 1.00 0.00 O ATOM 258 CB THR A 20 -10.118 -17.034 -7.123 1.00 0.00 C ATOM 259 OG1 THR A 20 -9.562 -17.665 -8.271 1.00 0.00 O ATOM 260 CG2 THR A 20 -11.315 -16.214 -7.605 1.00 0.00 C ATOM 0 H THR A 20 -7.756 -16.059 -8.002 1.00 0.00 H new ATOM 0 HA THR A 20 -9.599 -15.427 -5.770 1.00 0.00 H new ATOM 0 HB THR A 20 -10.428 -17.780 -6.391 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.243 -18.224 -8.699 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.028 -16.870 -8.104 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.797 -15.737 -6.751 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.975 -15.449 -8.303 1.00 0.00 H new ATOM 268 N ALA A 21 -8.618 -17.225 -4.266 1.00 0.00 N ATOM 269 CA ALA A 21 -7.847 -17.988 -3.301 1.00 0.00 C ATOM 270 C ALA A 21 -7.824 -19.456 -3.723 1.00 0.00 C ATOM 271 O ALA A 21 -8.702 -19.926 -4.447 1.00 0.00 O ATOM 272 CB ALA A 21 -8.444 -17.808 -1.897 1.00 0.00 C ATOM 0 H ALA A 21 -9.521 -16.906 -3.916 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.819 -17.626 -3.270 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.861 -18.383 -1.177 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.419 -16.753 -1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.476 -18.160 -1.892 1.00 0.00 H new ATOM 278 N LYS A 22 -6.790 -20.184 -3.297 1.00 0.00 N ATOM 279 CA LYS A 22 -6.510 -21.549 -3.747 1.00 0.00 C ATOM 280 C LYS A 22 -6.166 -22.394 -2.528 1.00 0.00 C ATOM 281 O LYS A 22 -6.820 -23.404 -2.301 1.00 0.00 O ATOM 282 CB LYS A 22 -5.391 -21.582 -4.812 1.00 0.00 C ATOM 283 CG LYS A 22 -5.587 -20.735 -6.080 1.00 0.00 C ATOM 284 CD LYS A 22 -6.497 -21.331 -7.167 1.00 0.00 C ATOM 285 CE LYS A 22 -7.995 -21.094 -6.949 1.00 0.00 C ATOM 286 NZ LYS A 22 -8.817 -21.632 -8.051 1.00 0.00 N ATOM 0 H LYS A 22 -6.113 -19.836 -2.619 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.393 -21.963 -4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.464 -21.263 -4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.251 -22.618 -5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.995 -19.768 -5.785 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.608 -20.547 -6.520 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.213 -20.909 -8.131 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.317 -22.405 -7.224 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.301 -21.558 -6.011 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.180 -20.024 -6.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.822 -21.447 -7.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.546 -21.171 -8.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.663 -22.657 -8.130 1.00 0.00 H new ATOM 300 N LYS A 23 -5.135 -22.030 -1.756 1.00 0.00 N ATOM 301 CA LYS A 23 -5.016 -22.491 -0.373 1.00 0.00 C ATOM 302 C LYS A 23 -5.910 -21.602 0.487 1.00 0.00 C ATOM 303 O LYS A 23 -6.220 -20.473 0.094 1.00 0.00 O ATOM 304 CB LYS A 23 -3.571 -22.366 0.133 1.00 0.00 C ATOM 305 CG LYS A 23 -2.509 -23.206 -0.591 1.00 0.00 C ATOM 306 CD LYS A 23 -2.563 -24.687 -0.188 1.00 0.00 C ATOM 307 CE LYS A 23 -1.172 -25.311 -0.283 1.00 0.00 C ATOM 308 NZ LYS A 23 -1.146 -26.718 0.159 1.00 0.00 N ATOM 0 H LYS A 23 -4.377 -21.422 -2.065 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.309 -23.539 -0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.278 -21.318 0.068 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.556 -22.636 1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.653 -23.119 -1.668 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.519 -22.807 -0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.943 -24.781 0.829 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.255 -25.223 -0.837 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.822 -25.252 -1.314 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.476 -24.731 0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.179 -27.091 0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.453 -26.776 1.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.788 -27.281 -0.435 1.00 0.00 H new ATOM 322 N ASP A 24 -6.205 -22.058 1.702 1.00 0.00 N ATOM 323 CA ASP A 24 -7.054 -21.356 2.668 1.00 0.00 C ATOM 324 C ASP A 24 -6.419 -20.043 3.140 1.00 0.00 C ATOM 325 O ASP A 24 -7.109 -19.154 3.643 1.00 0.00 O ATOM 326 CB ASP A 24 -7.319 -22.221 3.915 1.00 0.00 C ATOM 327 CG ASP A 24 -7.491 -23.717 3.665 1.00 0.00 C ATOM 328 OD1 ASP A 24 -6.450 -24.409 3.543 1.00 0.00 O ATOM 329 OD2 ASP A 24 -8.642 -24.204 3.615 1.00 0.00 O ATOM 0 H ASP A 24 -5.852 -22.948 2.053 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.988 -21.147 2.147 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.493 -22.082 4.612 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.218 -21.849 4.407 1.00 0.00 H new ATOM 334 N ASN A 25 -5.096 -19.911 3.001 1.00 0.00 N ATOM 335 CA ASN A 25 -4.315 -18.738 3.387 1.00 0.00 C ATOM 336 C ASN A 25 -4.080 -17.773 2.224 1.00 0.00 C ATOM 337 O ASN A 25 -3.265 -16.865 2.375 1.00 0.00 O ATOM 338 CB ASN A 25 -2.991 -19.148 4.065 1.00 0.00 C ATOM 339 CG ASN A 25 -1.931 -19.699 3.116 1.00 0.00 C ATOM 340 OD1 ASN A 25 -2.226 -20.196 2.034 1.00 0.00 O ATOM 341 ND2 ASN A 25 -0.669 -19.659 3.508 1.00 0.00 N ATOM 0 H ASN A 25 -4.519 -20.650 2.600 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.911 -18.192 4.118 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.580 -18.281 4.582 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.205 -19.900 4.824 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.063 -20.042 2.910 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.428 -19.245 4.408 1.00 0.00 H new ATOM 348 N HIS A 26 -4.735 -17.942 1.069 1.00 0.00 N ATOM 349 CA HIS A 26 -4.627 -16.992 -0.040 1.00 0.00 C ATOM 350 C HIS A 26 -5.663 -15.868 0.087 1.00 0.00 C ATOM 351 O HIS A 26 -6.722 -16.055 0.687 1.00 0.00 O ATOM 352 CB HIS A 26 -4.834 -17.702 -1.380 1.00 0.00 C ATOM 353 CG HIS A 26 -3.764 -18.668 -1.807 1.00 0.00 C ATOM 354 ND1 HIS A 26 -3.677 -19.218 -3.064 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.698 -19.121 -1.076 1.00 0.00 C ATOM 356 CE1 HIS A 26 -2.581 -19.993 -3.099 1.00 0.00 C ATOM 357 NE2 HIS A 26 -1.956 -19.962 -1.913 1.00 0.00 N ATOM 0 H HIS A 26 -5.349 -18.734 0.880 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.626 -16.562 -0.000 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.781 -18.241 -1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.935 -16.942 -2.155 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.473 -18.876 -0.049 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.251 -20.559 -3.958 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.100 -20.459 -1.667 1.00 0.00 H new ATOM 365 N LEU A 27 -5.367 -14.714 -0.518 1.00 0.00 N ATOM 366 CA LEU A 27 -6.292 -13.594 -0.713 1.00 0.00 C ATOM 367 C LEU A 27 -7.126 -13.870 -1.973 1.00 0.00 C ATOM 368 O LEU A 27 -6.705 -14.657 -2.825 1.00 0.00 O ATOM 369 CB LEU A 27 -5.447 -12.302 -0.850 1.00 0.00 C ATOM 370 CG LEU A 27 -6.107 -10.929 -0.592 1.00 0.00 C ATOM 371 CD1 LEU A 27 -6.999 -10.475 -1.741 1.00 0.00 C ATOM 372 CD2 LEU A 27 -6.840 -10.887 0.750 1.00 0.00 C ATOM 0 H LEU A 27 -4.440 -14.527 -0.900 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.977 -13.475 0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.602 -12.391 -0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.040 -12.284 -1.861 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.291 -10.208 -0.536 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.435 -9.505 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.406 -10.392 -2.651 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.796 -11.203 -1.892 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.288 -9.903 0.889 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.621 -11.647 0.762 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.133 -11.081 1.557 1.00 0.00 H new ATOM 384 N ASN A 28 -8.273 -13.204 -2.131 1.00 0.00 N ATOM 385 CA ASN A 28 -9.038 -13.165 -3.379 1.00 0.00 C ATOM 386 C ASN A 28 -9.529 -11.739 -3.655 1.00 0.00 C ATOM 387 O ASN A 28 -10.205 -11.145 -2.811 1.00 0.00 O ATOM 388 CB ASN A 28 -10.188 -14.183 -3.357 1.00 0.00 C ATOM 389 CG ASN A 28 -11.267 -13.954 -2.310 1.00 0.00 C ATOM 390 OD1 ASN A 28 -12.350 -13.473 -2.629 1.00 0.00 O ATOM 391 ND2 ASN A 28 -11.053 -14.395 -1.085 1.00 0.00 N ATOM 0 H ASN A 28 -8.704 -12.666 -1.379 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.383 -13.453 -4.201 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.660 -14.188 -4.340 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.764 -15.175 -3.201 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.794 -14.339 -0.386 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.147 -14.792 -0.837 1.00 0.00 H new ATOM 398 N PHE A 29 -9.157 -11.176 -4.808 1.00 0.00 N ATOM 399 CA PHE A 29 -9.461 -9.804 -5.218 1.00 0.00 C ATOM 400 C PHE A 29 -9.915 -9.737 -6.672 1.00 0.00 C ATOM 401 O PHE A 29 -9.875 -10.727 -7.412 1.00 0.00 O ATOM 402 CB PHE A 29 -8.263 -8.859 -4.983 1.00 0.00 C ATOM 403 CG PHE A 29 -6.885 -9.251 -5.525 1.00 0.00 C ATOM 404 CD1 PHE A 29 -6.681 -9.601 -6.876 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.761 -9.185 -4.675 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.388 -9.903 -7.344 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.471 -9.473 -5.142 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.283 -9.831 -6.482 1.00 0.00 C ATOM 0 H PHE A 29 -8.615 -11.684 -5.507 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.286 -9.466 -4.591 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.520 -7.890 -5.411 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.164 -8.716 -3.907 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.520 -9.637 -7.555 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.898 -8.906 -3.641 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.245 -10.192 -8.375 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.626 -9.419 -4.471 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.292 -10.051 -6.851 1.00 0.00 H new ATOM 418 N SER A 30 -10.266 -8.531 -7.093 1.00 0.00 N ATOM 419 CA SER A 30 -10.718 -8.168 -8.409 1.00 0.00 C ATOM 420 C SER A 30 -9.851 -7.078 -9.056 1.00 0.00 C ATOM 421 O SER A 30 -8.917 -6.531 -8.467 1.00 0.00 O ATOM 422 CB SER A 30 -12.165 -7.740 -8.278 1.00 0.00 C ATOM 423 OG SER A 30 -13.029 -8.802 -8.611 1.00 0.00 O ATOM 0 H SER A 30 -10.236 -7.726 -6.468 1.00 0.00 H new ATOM 0 HA SER A 30 -10.630 -9.023 -9.079 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.361 -7.411 -7.258 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.358 -6.889 -8.931 1.00 0.00 H new ATOM 0 HG SER A 30 -13.959 -8.508 -8.519 1.00 0.00 H new ATOM 429 N LYS A 31 -10.139 -6.795 -10.329 1.00 0.00 N ATOM 430 CA LYS A 31 -9.354 -5.918 -11.187 1.00 0.00 C ATOM 431 C LYS A 31 -9.460 -4.469 -10.725 1.00 0.00 C ATOM 432 O LYS A 31 -10.535 -3.875 -10.789 1.00 0.00 O ATOM 433 CB LYS A 31 -9.809 -6.136 -12.639 1.00 0.00 C ATOM 434 CG LYS A 31 -8.760 -5.649 -13.644 1.00 0.00 C ATOM 435 CD LYS A 31 -8.933 -6.362 -14.994 1.00 0.00 C ATOM 436 CE LYS A 31 -7.663 -6.240 -15.842 1.00 0.00 C ATOM 437 NZ LYS A 31 -7.574 -7.319 -16.846 1.00 0.00 N ATOM 0 H LYS A 31 -10.954 -7.186 -10.802 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.293 -6.160 -11.125 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -10.005 -7.196 -12.803 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.747 -5.608 -12.809 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.852 -4.572 -13.781 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.760 -5.836 -13.253 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.164 -7.414 -14.827 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.777 -5.931 -15.532 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.652 -5.273 -16.345 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.787 -6.272 -15.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.854 -8.009 -16.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.496 -7.794 -16.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.310 -6.915 -17.767 1.00 0.00 H new ATOM 451 N HIS A 32 -8.338 -3.915 -10.276 1.00 0.00 N ATOM 452 CA HIS A 32 -8.155 -2.580 -9.729 1.00 0.00 C ATOM 453 C HIS A 32 -8.626 -2.458 -8.280 1.00 0.00 C ATOM 454 O HIS A 32 -8.758 -1.336 -7.782 1.00 0.00 O ATOM 455 CB HIS A 32 -8.686 -1.456 -10.620 1.00 0.00 C ATOM 456 CG HIS A 32 -8.499 -1.668 -12.091 1.00 0.00 C ATOM 457 ND1 HIS A 32 -7.330 -1.841 -12.794 1.00 0.00 N ATOM 458 CD2 HIS A 32 -9.533 -1.703 -12.968 1.00 0.00 C ATOM 459 CE1 HIS A 32 -7.671 -1.985 -14.087 1.00 0.00 C ATOM 460 NE2 HIS A 32 -9.005 -1.913 -14.243 1.00 0.00 N ATOM 0 H HIS A 32 -7.461 -4.435 -10.288 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.074 -2.437 -9.714 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.750 -1.327 -10.420 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.193 -0.526 -10.337 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.579 -1.589 -12.723 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -6.968 -2.138 -14.892 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.526 -1.995 -15.116 1.00 0.00 H new ATOM 468 N ASP A 33 -8.861 -3.579 -7.589 1.00 0.00 N ATOM 469 CA ASP A 33 -9.107 -3.539 -6.149 1.00 0.00 C ATOM 470 C ASP A 33 -7.877 -2.988 -5.442 1.00 0.00 C ATOM 471 O ASP A 33 -6.766 -3.051 -5.964 1.00 0.00 O ATOM 472 CB ASP A 33 -9.407 -4.928 -5.582 1.00 0.00 C ATOM 473 CG ASP A 33 -10.835 -5.399 -5.818 1.00 0.00 C ATOM 474 OD1 ASP A 33 -11.638 -4.673 -6.449 1.00 0.00 O ATOM 475 OD2 ASP A 33 -11.110 -6.523 -5.360 1.00 0.00 O ATOM 0 H ASP A 33 -8.885 -4.512 -8.000 1.00 0.00 H new ATOM 0 HA ASP A 33 -9.975 -2.901 -5.982 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.720 -5.647 -6.028 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.210 -4.922 -4.510 1.00 0.00 H new ATOM 480 N ILE A 34 -8.056 -2.489 -4.224 1.00 0.00 N ATOM 481 CA ILE A 34 -7.019 -1.849 -3.430 1.00 0.00 C ATOM 482 C ILE A 34 -6.890 -2.684 -2.168 1.00 0.00 C ATOM 483 O ILE A 34 -7.873 -2.824 -1.437 1.00 0.00 O ATOM 484 CB ILE A 34 -7.424 -0.388 -3.153 1.00 0.00 C ATOM 485 CG1 ILE A 34 -7.354 0.478 -4.433 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.603 0.185 -1.982 1.00 0.00 C ATOM 487 CD1 ILE A 34 -5.957 1.022 -4.714 1.00 0.00 C ATOM 0 H ILE A 34 -8.958 -2.521 -3.748 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.053 -1.804 -3.934 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.470 -0.368 -2.846 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.684 -0.117 -5.285 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.050 1.312 -4.338 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.901 1.217 -1.799 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.784 -0.409 -1.086 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.542 0.152 -2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.976 1.621 -5.625 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.633 1.643 -3.879 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.262 0.192 -4.840 1.00 0.00 H new ATOM 499 N ILE A 35 -5.711 -3.252 -1.916 1.00 0.00 N ATOM 500 CA ILE A 35 -5.519 -4.221 -0.850 1.00 0.00 C ATOM 501 C ILE A 35 -4.500 -3.631 0.122 1.00 0.00 C ATOM 502 O ILE A 35 -3.471 -3.103 -0.308 1.00 0.00 O ATOM 503 CB ILE A 35 -5.124 -5.585 -1.471 1.00 0.00 C ATOM 504 CG1 ILE A 35 -6.101 -6.041 -2.582 1.00 0.00 C ATOM 505 CG2 ILE A 35 -4.919 -6.690 -0.420 1.00 0.00 C ATOM 506 CD1 ILE A 35 -5.572 -5.890 -4.004 1.00 0.00 C ATOM 0 H ILE A 35 -4.865 -3.050 -2.448 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.426 -4.420 -0.279 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.156 -5.414 -1.942 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.356 -7.087 -2.414 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.024 -5.469 -2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.644 -7.620 -0.918 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.124 -6.397 0.266 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.844 -6.837 0.138 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.326 -6.235 -4.711 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.345 -4.842 -4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.666 -6.485 -4.120 1.00 0.00 H new ATOM 518 N THR A 36 -4.819 -3.713 1.411 1.00 0.00 N ATOM 519 CA THR A 36 -3.992 -3.344 2.548 1.00 0.00 C ATOM 520 C THR A 36 -2.876 -4.378 2.618 1.00 0.00 C ATOM 521 O THR A 36 -3.133 -5.533 2.931 1.00 0.00 O ATOM 522 CB THR A 36 -4.882 -3.352 3.809 1.00 0.00 C ATOM 523 OG1 THR A 36 -5.860 -2.324 3.719 1.00 0.00 O ATOM 524 CG2 THR A 36 -4.123 -3.154 5.109 1.00 0.00 C ATOM 0 H THR A 36 -5.730 -4.065 1.706 1.00 0.00 H new ATOM 0 HA THR A 36 -3.554 -2.349 2.462 1.00 0.00 H new ATOM 0 HB THR A 36 -5.331 -4.345 3.837 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.422 -2.336 4.522 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.822 -3.173 5.945 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.392 -3.954 5.229 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.609 -2.193 5.087 1.00 0.00 H new ATOM 532 N VAL A 37 -1.667 -4.012 2.225 1.00 0.00 N ATOM 533 CA VAL A 37 -0.482 -4.853 2.225 1.00 0.00 C ATOM 534 C VAL A 37 0.044 -4.916 3.644 1.00 0.00 C ATOM 535 O VAL A 37 0.109 -3.901 4.332 1.00 0.00 O ATOM 536 CB VAL A 37 0.575 -4.249 1.291 1.00 0.00 C ATOM 537 CG1 VAL A 37 1.891 -5.051 1.314 1.00 0.00 C ATOM 538 CG2 VAL A 37 0.009 -4.225 -0.150 1.00 0.00 C ATOM 0 H VAL A 37 -1.476 -3.071 1.880 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.720 -5.856 1.871 1.00 0.00 H new ATOM 0 HB VAL A 37 0.800 -3.240 1.636 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.611 -4.588 0.639 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.295 -5.058 2.326 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.699 -6.075 0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.750 -3.798 -0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.226 -5.242 -0.466 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.897 -3.619 -0.175 1.00 0.00 H new ATOM 548 N LEU A 38 0.476 -6.094 4.071 1.00 0.00 N ATOM 549 CA LEU A 38 0.863 -6.321 5.443 1.00 0.00 C ATOM 550 C LEU A 38 2.249 -6.952 5.430 1.00 0.00 C ATOM 551 O LEU A 38 3.236 -6.274 5.705 1.00 0.00 O ATOM 552 CB LEU A 38 -0.216 -7.181 6.134 1.00 0.00 C ATOM 553 CG LEU A 38 -1.620 -6.534 6.201 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.675 -7.603 6.513 1.00 0.00 C ATOM 555 CD2 LEU A 38 -1.692 -5.395 7.227 1.00 0.00 C ATOM 0 H LEU A 38 0.566 -6.914 3.471 1.00 0.00 H new ATOM 0 HA LEU A 38 0.928 -5.399 6.021 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.295 -8.132 5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.114 -7.405 7.148 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.824 -6.095 5.224 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.660 -7.139 6.558 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.667 -8.362 5.730 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.449 -8.069 7.472 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.698 -4.975 7.235 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.453 -5.782 8.218 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.976 -4.618 6.959 1.00 0.00 H new ATOM 567 N GLU A 39 2.355 -8.215 5.036 1.00 0.00 N ATOM 568 CA GLU A 39 3.582 -9.009 5.093 1.00 0.00 C ATOM 569 C GLU A 39 4.099 -9.173 3.661 1.00 0.00 C ATOM 570 O GLU A 39 3.298 -9.151 2.728 1.00 0.00 O ATOM 571 CB GLU A 39 3.248 -10.374 5.721 1.00 0.00 C ATOM 572 CG GLU A 39 4.337 -10.931 6.638 1.00 0.00 C ATOM 573 CD GLU A 39 4.263 -10.261 8.006 1.00 0.00 C ATOM 574 OE1 GLU A 39 3.290 -10.519 8.748 1.00 0.00 O ATOM 575 OE2 GLU A 39 5.141 -9.432 8.330 1.00 0.00 O ATOM 0 H GLU A 39 1.564 -8.735 4.655 1.00 0.00 H new ATOM 0 HA GLU A 39 4.350 -8.527 5.698 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.323 -10.282 6.290 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.061 -11.092 4.922 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.217 -12.009 6.745 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.318 -10.762 6.194 1.00 0.00 H new ATOM 582 N GLN A 40 5.410 -9.308 3.442 1.00 0.00 N ATOM 583 CA GLN A 40 5.979 -9.371 2.094 1.00 0.00 C ATOM 584 C GLN A 40 7.115 -10.393 2.066 1.00 0.00 C ATOM 585 O GLN A 40 8.196 -10.086 2.572 1.00 0.00 O ATOM 586 CB GLN A 40 6.419 -7.960 1.644 1.00 0.00 C ATOM 587 CG GLN A 40 5.227 -6.995 1.465 1.00 0.00 C ATOM 588 CD GLN A 40 5.670 -5.580 1.121 1.00 0.00 C ATOM 589 OE1 GLN A 40 5.955 -4.788 2.016 1.00 0.00 O ATOM 590 NE2 GLN A 40 5.699 -5.211 -0.148 1.00 0.00 N ATOM 0 H GLN A 40 6.102 -9.376 4.188 1.00 0.00 H new ATOM 0 HA GLN A 40 5.229 -9.708 1.378 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.109 -7.547 2.380 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.964 -8.036 0.703 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.575 -7.370 0.676 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.639 -6.975 2.382 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.460 -5.880 -0.879 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.961 -4.257 -0.396 1.00 0.00 H new ATOM 599 N GLN A 41 6.870 -11.590 1.521 1.00 0.00 N ATOM 600 CA GLN A 41 7.873 -12.613 1.212 1.00 0.00 C ATOM 601 C GLN A 41 8.556 -12.258 -0.123 1.00 0.00 C ATOM 602 O GLN A 41 8.356 -11.157 -0.652 1.00 0.00 O ATOM 603 CB GLN A 41 7.201 -14.006 1.158 1.00 0.00 C ATOM 604 CG GLN A 41 6.446 -14.372 2.448 1.00 0.00 C ATOM 605 CD GLN A 41 6.785 -15.698 3.112 1.00 0.00 C ATOM 606 OE1 GLN A 41 7.883 -16.221 3.010 1.00 0.00 O ATOM 607 NE2 GLN A 41 5.826 -16.286 3.816 1.00 0.00 N ATOM 0 H GLN A 41 5.925 -11.884 1.273 1.00 0.00 H new ATOM 0 HA GLN A 41 8.635 -12.645 1.991 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.506 -14.033 0.319 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.963 -14.761 0.965 1.00 0.00 H new ATOM 0 HG2 GLN A 41 6.619 -13.579 3.175 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.379 -14.372 2.224 1.00 0.00 H new ATOM 0 HE21 GLN A 41 4.910 -15.845 3.898 1.00 0.00 H new ATOM 0 HE22 GLN A 41 6.005 -17.179 4.275 1.00 0.00 H new ATOM 616 N GLU A 42 9.362 -13.174 -0.674 1.00 0.00 N ATOM 617 CA GLU A 42 10.190 -12.982 -1.869 1.00 0.00 C ATOM 618 C GLU A 42 9.419 -12.357 -3.031 1.00 0.00 C ATOM 619 O GLU A 42 9.874 -11.385 -3.632 1.00 0.00 O ATOM 620 CB GLU A 42 10.871 -14.298 -2.278 1.00 0.00 C ATOM 621 CG GLU A 42 9.927 -15.425 -2.737 1.00 0.00 C ATOM 622 CD GLU A 42 10.607 -16.755 -3.076 1.00 0.00 C ATOM 623 OE1 GLU A 42 11.814 -16.941 -2.800 1.00 0.00 O ATOM 624 OE2 GLU A 42 9.919 -17.612 -3.672 1.00 0.00 O ATOM 0 H GLU A 42 9.458 -14.110 -0.281 1.00 0.00 H new ATOM 0 HA GLU A 42 10.967 -12.264 -1.606 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.573 -14.087 -3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.456 -14.661 -1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.192 -15.602 -1.952 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.380 -15.082 -3.615 1.00 0.00 H new ATOM 631 N ASN A 43 8.247 -12.904 -3.352 1.00 0.00 N ATOM 632 CA ASN A 43 7.400 -12.468 -4.460 1.00 0.00 C ATOM 633 C ASN A 43 5.917 -12.569 -4.116 1.00 0.00 C ATOM 634 O ASN A 43 5.078 -12.130 -4.900 1.00 0.00 O ATOM 635 CB ASN A 43 7.729 -13.263 -5.741 1.00 0.00 C ATOM 636 CG ASN A 43 8.397 -12.370 -6.773 1.00 0.00 C ATOM 637 OD1 ASN A 43 7.816 -12.035 -7.799 1.00 0.00 O ATOM 638 ND2 ASN A 43 9.604 -11.899 -6.507 1.00 0.00 N ATOM 0 H ASN A 43 7.849 -13.686 -2.832 1.00 0.00 H new ATOM 0 HA ASN A 43 7.614 -11.415 -4.644 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.385 -14.099 -5.497 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.815 -13.686 -6.157 1.00 0.00 H new ATOM 0 HD21 ASN A 43 10.055 -11.255 -7.157 1.00 0.00 H new ATOM 0 HD22 ASN A 43 10.084 -12.180 -5.652 1.00 0.00 H new ATOM 645 N TRP A 44 5.591 -13.104 -2.940 1.00 0.00 N ATOM 646 CA TRP A 44 4.230 -13.244 -2.450 1.00 0.00 C ATOM 647 C TRP A 44 4.052 -12.246 -1.337 1.00 0.00 C ATOM 648 O TRP A 44 4.955 -12.152 -0.508 1.00 0.00 O ATOM 649 CB TRP A 44 3.994 -14.668 -1.945 1.00 0.00 C ATOM 650 CG TRP A 44 4.019 -15.639 -3.088 1.00 0.00 C ATOM 651 CD1 TRP A 44 5.123 -16.064 -3.743 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.900 -16.161 -3.852 1.00 0.00 C ATOM 653 NE1 TRP A 44 4.761 -16.720 -4.900 1.00 0.00 N ATOM 654 CE2 TRP A 44 3.389 -16.774 -5.042 1.00 0.00 C ATOM 655 CE3 TRP A 44 1.510 -16.127 -3.673 1.00 0.00 C ATOM 656 CZ2 TRP A 44 2.523 -17.266 -6.038 1.00 0.00 C ATOM 657 CZ3 TRP A 44 0.637 -16.638 -4.646 1.00 0.00 C ATOM 658 CH2 TRP A 44 1.133 -17.189 -5.838 1.00 0.00 C ATOM 0 H TRP A 44 6.289 -13.460 -2.288 1.00 0.00 H new ATOM 0 HA TRP A 44 3.509 -13.057 -3.246 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.760 -14.934 -1.217 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.034 -14.724 -1.432 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.139 -15.912 -3.409 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.423 -17.116 -5.567 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.103 -15.699 -2.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.922 -17.697 -6.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.429 -16.607 -4.476 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.453 -17.551 -6.595 1.00 0.00 H new ATOM 669 N TRP A 45 2.933 -11.524 -1.302 1.00 0.00 N ATOM 670 CA TRP A 45 2.616 -10.508 -0.310 1.00 0.00 C ATOM 671 C TRP A 45 1.329 -10.935 0.377 1.00 0.00 C ATOM 672 O TRP A 45 0.470 -11.552 -0.248 1.00 0.00 O ATOM 673 CB TRP A 45 2.493 -9.128 -0.980 1.00 0.00 C ATOM 674 CG TRP A 45 3.742 -8.577 -1.617 1.00 0.00 C ATOM 675 CD1 TRP A 45 4.979 -9.106 -1.496 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.909 -7.391 -2.453 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.885 -8.375 -2.237 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.290 -7.264 -2.785 1.00 0.00 C ATOM 679 CE3 TRP A 45 3.044 -6.408 -2.976 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.789 -6.207 -3.557 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.533 -5.344 -3.764 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.907 -5.227 -4.038 1.00 0.00 C ATOM 0 H TRP A 45 2.194 -11.639 -1.995 1.00 0.00 H new ATOM 0 HA TRP A 45 3.408 -10.416 0.433 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.718 -9.187 -1.744 1.00 0.00 H new ATOM 0 HB3 TRP A 45 2.148 -8.415 -0.231 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.224 -9.976 -0.904 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.866 -8.626 -2.361 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.986 -6.470 -2.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.844 -6.147 -3.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.845 -4.612 -4.161 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.280 -4.392 -4.612 1.00 0.00 H new ATOM 693 N PHE A 46 1.229 -10.664 1.670 1.00 0.00 N ATOM 694 CA PHE A 46 0.044 -10.873 2.469 1.00 0.00 C ATOM 695 C PHE A 46 -0.675 -9.539 2.484 1.00 0.00 C ATOM 696 O PHE A 46 -0.032 -8.491 2.626 1.00 0.00 O ATOM 697 CB PHE A 46 0.466 -11.263 3.889 1.00 0.00 C ATOM 698 CG PHE A 46 -0.617 -11.681 4.862 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.383 -12.834 4.621 1.00 0.00 C ATOM 700 CD2 PHE A 46 -0.784 -10.981 6.073 1.00 0.00 C ATOM 701 CE1 PHE A 46 -2.349 -13.252 5.554 1.00 0.00 C ATOM 702 CE2 PHE A 46 -1.753 -11.390 7.002 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.548 -12.515 6.732 1.00 0.00 C ATOM 0 H PHE A 46 2.005 -10.277 2.207 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.594 -11.664 2.075 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.180 -12.083 3.812 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.997 -10.417 4.324 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.229 -13.402 3.715 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.162 -10.124 6.288 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.936 -14.138 5.364 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.887 -10.841 7.922 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.314 -12.814 7.432 1.00 0.00 H new ATOM 713 N GLY A 47 -1.996 -9.553 2.391 1.00 0.00 N ATOM 714 CA GLY A 47 -2.760 -8.338 2.529 1.00 0.00 C ATOM 715 C GLY A 47 -4.218 -8.628 2.791 1.00 0.00 C ATOM 716 O GLY A 47 -4.624 -9.786 2.822 1.00 0.00 O ATOM 0 H GLY A 47 -2.552 -10.391 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.354 -7.742 3.347 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.664 -7.742 1.622 1.00 0.00 H new ATOM 720 N GLU A 48 -4.997 -7.573 2.996 1.00 0.00 N ATOM 721 CA GLU A 48 -6.390 -7.619 3.360 1.00 0.00 C ATOM 722 C GLU A 48 -7.175 -6.656 2.481 1.00 0.00 C ATOM 723 O GLU A 48 -6.835 -5.481 2.344 1.00 0.00 O ATOM 724 CB GLU A 48 -6.544 -7.288 4.850 1.00 0.00 C ATOM 725 CG GLU A 48 -8.028 -7.365 5.210 1.00 0.00 C ATOM 726 CD GLU A 48 -8.383 -7.389 6.694 1.00 0.00 C ATOM 727 OE1 GLU A 48 -7.511 -7.089 7.537 1.00 0.00 O ATOM 728 OE2 GLU A 48 -9.590 -7.609 6.952 1.00 0.00 O ATOM 0 H GLU A 48 -4.648 -6.619 2.906 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.789 -8.621 3.200 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.970 -7.989 5.456 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.154 -6.292 5.060 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.531 -6.511 4.756 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.442 -8.262 4.749 1.00 0.00 H new ATOM 735 N VAL A 49 -8.261 -7.144 1.904 1.00 0.00 N ATOM 736 CA VAL A 49 -9.251 -6.350 1.197 1.00 0.00 C ATOM 737 C VAL A 49 -10.583 -7.051 1.438 1.00 0.00 C ATOM 738 O VAL A 49 -10.589 -8.276 1.567 1.00 0.00 O ATOM 739 CB VAL A 49 -8.833 -6.249 -0.281 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.716 -7.593 -0.992 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.694 -5.288 -1.092 1.00 0.00 C ATOM 0 H VAL A 49 -8.485 -8.139 1.916 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.338 -5.320 1.542 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.828 -5.830 -0.230 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.418 -7.432 -2.028 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.968 -8.206 -0.490 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.679 -8.103 -0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.343 -5.267 -2.124 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.732 -5.621 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.624 -4.288 -0.664 1.00 0.00 H new ATOM 751 N HIS A 50 -11.674 -6.294 1.568 1.00 0.00 N ATOM 752 CA HIS A 50 -13.029 -6.782 1.843 1.00 0.00 C ATOM 753 C HIS A 50 -13.176 -7.660 3.104 1.00 0.00 C ATOM 754 O HIS A 50 -14.281 -8.112 3.400 1.00 0.00 O ATOM 755 CB HIS A 50 -13.605 -7.444 0.578 1.00 0.00 C ATOM 756 CG HIS A 50 -13.726 -6.478 -0.578 1.00 0.00 C ATOM 757 ND1 HIS A 50 -13.039 -6.497 -1.763 1.00 0.00 N flip ATOM 758 CD2 HIS A 50 -14.553 -5.383 -0.600 1.00 0.00 C flip ATOM 759 CE1 HIS A 50 -13.409 -5.354 -2.488 1.00 0.00 C flip ATOM 760 NE2 HIS A 50 -14.355 -4.738 -1.760 1.00 0.00 N flip ATOM 0 H HIS A 50 -11.637 -5.278 1.481 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.627 -5.906 2.096 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -12.966 -8.277 0.285 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.587 -7.859 0.804 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -15.242 -5.092 0.179 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -13.013 -5.034 -3.440 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -14.854 -3.896 -2.049 1.00 0.00 H new ATOM 768 N GLY A 51 -12.114 -7.882 3.884 1.00 0.00 N ATOM 769 CA GLY A 51 -12.096 -8.765 5.042 1.00 0.00 C ATOM 770 C GLY A 51 -11.082 -9.902 4.943 1.00 0.00 C ATOM 771 O GLY A 51 -10.895 -10.608 5.930 1.00 0.00 O ATOM 0 H GLY A 51 -11.214 -7.433 3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -11.878 -8.175 5.932 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -13.091 -9.190 5.177 1.00 0.00 H new ATOM 775 N GLY A 52 -10.446 -10.096 3.785 1.00 0.00 N ATOM 776 CA GLY A 52 -9.679 -11.282 3.435 1.00 0.00 C ATOM 777 C GLY A 52 -8.633 -11.703 4.469 1.00 0.00 C ATOM 778 O GLY A 52 -8.840 -12.688 5.182 1.00 0.00 O ATOM 0 H GLY A 52 -10.455 -9.400 3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.370 -12.111 3.281 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -9.177 -11.104 2.484 1.00 0.00 H new ATOM 782 N ARG A 53 -7.504 -10.979 4.532 1.00 0.00 N ATOM 783 CA ARG A 53 -6.205 -11.423 5.066 1.00 0.00 C ATOM 784 C ARG A 53 -5.753 -12.726 4.392 1.00 0.00 C ATOM 785 O ARG A 53 -6.200 -13.821 4.738 1.00 0.00 O ATOM 786 CB ARG A 53 -6.157 -11.503 6.608 1.00 0.00 C ATOM 787 CG ARG A 53 -5.798 -10.179 7.307 1.00 0.00 C ATOM 788 CD ARG A 53 -5.087 -10.461 8.641 1.00 0.00 C ATOM 789 NE ARG A 53 -4.747 -9.234 9.380 1.00 0.00 N ATOM 790 CZ ARG A 53 -5.495 -8.614 10.303 1.00 0.00 C ATOM 791 NH1 ARG A 53 -6.755 -8.974 10.541 1.00 0.00 N ATOM 792 NH2 ARG A 53 -4.934 -7.628 10.991 1.00 0.00 N ATOM 0 H ARG A 53 -7.470 -10.017 4.194 1.00 0.00 H new ATOM 0 HA ARG A 53 -5.484 -10.646 4.811 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -7.128 -11.839 6.972 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.429 -12.261 6.897 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.154 -9.581 6.662 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.702 -9.596 7.484 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -5.727 -11.088 9.262 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.176 -11.027 8.449 1.00 0.00 H new ATOM 0 HE ARG A 53 -3.844 -8.810 9.166 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -7.175 -9.740 10.014 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -7.300 -8.484 11.250 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -3.965 -7.366 10.809 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -5.471 -7.132 11.702 1.00 0.00 H new ATOM 806 N GLY A 54 -4.868 -12.627 3.401 1.00 0.00 N ATOM 807 CA GLY A 54 -4.317 -13.783 2.709 1.00 0.00 C ATOM 808 C GLY A 54 -3.123 -13.405 1.835 1.00 0.00 C ATOM 809 O GLY A 54 -2.866 -12.224 1.598 1.00 0.00 O ATOM 0 H GLY A 54 -4.513 -11.735 3.056 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.010 -14.532 3.439 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.090 -14.239 2.091 1.00 0.00 H new ATOM 813 N TRP A 55 -2.386 -14.415 1.372 1.00 0.00 N ATOM 814 CA TRP A 55 -1.207 -14.297 0.519 1.00 0.00 C ATOM 815 C TRP A 55 -1.594 -14.250 -0.950 1.00 0.00 C ATOM 816 O TRP A 55 -2.573 -14.891 -1.350 1.00 0.00 O ATOM 817 CB TRP A 55 -0.277 -15.488 0.778 1.00 0.00 C ATOM 818 CG TRP A 55 0.415 -15.375 2.091 1.00 0.00 C ATOM 819 CD1 TRP A 55 0.014 -15.898 3.274 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.587 -14.566 2.371 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.858 -15.449 4.274 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.868 -14.662 3.767 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.421 -13.729 1.598 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.958 -14.006 4.357 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.435 -13.004 2.203 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.746 -13.160 3.566 1.00 0.00 C ATOM 0 H TRP A 55 -2.608 -15.386 1.594 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.694 -13.366 0.759 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -0.854 -16.412 0.750 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.464 -15.550 -0.019 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -0.829 -16.559 3.414 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.746 -15.673 5.263 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.268 -13.654 0.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.186 -14.150 5.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 4.002 -12.300 1.612 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.584 -12.633 3.998 1.00 0.00 H new ATOM 837 N PHE A 56 -0.793 -13.568 -1.767 1.00 0.00 N ATOM 838 CA PHE A 56 -1.030 -13.471 -3.207 1.00 0.00 C ATOM 839 C PHE A 56 0.281 -13.144 -3.937 1.00 0.00 C ATOM 840 O PHE A 56 1.204 -12.623 -3.306 1.00 0.00 O ATOM 841 CB PHE A 56 -2.111 -12.404 -3.464 1.00 0.00 C ATOM 842 CG PHE A 56 -1.744 -11.012 -2.993 1.00 0.00 C ATOM 843 CD1 PHE A 56 -0.949 -10.193 -3.810 1.00 0.00 C ATOM 844 CD2 PHE A 56 -2.177 -10.542 -1.740 1.00 0.00 C ATOM 845 CE1 PHE A 56 -0.593 -8.904 -3.380 1.00 0.00 C ATOM 846 CE2 PHE A 56 -1.837 -9.244 -1.317 1.00 0.00 C ATOM 847 CZ PHE A 56 -1.047 -8.421 -2.139 1.00 0.00 C ATOM 0 H PHE A 56 0.038 -13.068 -1.450 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.387 -14.425 -3.596 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.322 -12.368 -4.533 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.032 -12.711 -2.968 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.611 -10.554 -4.770 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -2.772 -11.179 -1.102 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.031 -8.282 -4.004 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.183 -8.880 -0.361 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.790 -7.422 -1.819 1.00 0.00 H new ATOM 857 N PRO A 57 0.395 -13.432 -5.247 1.00 0.00 N ATOM 858 CA PRO A 57 1.586 -13.119 -6.028 1.00 0.00 C ATOM 859 C PRO A 57 1.627 -11.623 -6.320 1.00 0.00 C ATOM 860 O PRO A 57 0.719 -11.082 -6.956 1.00 0.00 O ATOM 861 CB PRO A 57 1.458 -13.918 -7.325 1.00 0.00 C ATOM 862 CG PRO A 57 -0.045 -14.115 -7.490 1.00 0.00 C ATOM 863 CD PRO A 57 -0.621 -14.050 -6.088 1.00 0.00 C ATOM 0 HA PRO A 57 2.504 -13.375 -5.498 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.885 -13.378 -8.170 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.981 -14.872 -7.259 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -0.474 -13.341 -8.126 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.265 -15.073 -7.960 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -1.542 -13.467 -6.074 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.870 -15.047 -5.725 1.00 0.00 H new ATOM 871 N LYS A 58 2.697 -10.933 -5.924 1.00 0.00 N ATOM 872 CA LYS A 58 2.806 -9.500 -6.187 1.00 0.00 C ATOM 873 C LYS A 58 2.832 -9.181 -7.686 1.00 0.00 C ATOM 874 O LYS A 58 2.596 -8.038 -8.074 1.00 0.00 O ATOM 875 CB LYS A 58 4.029 -8.908 -5.470 1.00 0.00 C ATOM 876 CG LYS A 58 5.295 -9.014 -6.322 1.00 0.00 C ATOM 877 CD LYS A 58 6.570 -8.545 -5.629 1.00 0.00 C ATOM 878 CE LYS A 58 7.770 -9.081 -6.388 1.00 0.00 C ATOM 879 NZ LYS A 58 8.980 -8.247 -6.303 1.00 0.00 N ATOM 0 H LYS A 58 3.490 -11.337 -5.427 1.00 0.00 H new ATOM 0 HA LYS A 58 1.909 -9.029 -5.785 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.839 -7.862 -5.231 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.183 -9.428 -4.525 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.425 -10.052 -6.628 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.155 -8.429 -7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.602 -7.456 -5.595 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.589 -8.897 -4.597 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.005 -10.076 -6.011 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.497 -9.194 -7.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.746 -8.690 -6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.779 -7.303 -6.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.271 -8.158 -5.309 1.00 0.00 H new ATOM 893 N SER A 59 3.166 -10.148 -8.545 1.00 0.00 N ATOM 894 CA SER A 59 3.232 -9.915 -9.979 1.00 0.00 C ATOM 895 C SER A 59 1.858 -9.499 -10.533 1.00 0.00 C ATOM 896 O SER A 59 1.787 -8.843 -11.576 1.00 0.00 O ATOM 897 CB SER A 59 3.820 -11.176 -10.626 1.00 0.00 C ATOM 898 OG SER A 59 3.182 -12.327 -10.098 1.00 0.00 O ATOM 0 H SER A 59 3.395 -11.102 -8.264 1.00 0.00 H new ATOM 0 HA SER A 59 3.886 -9.077 -10.220 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.686 -11.138 -11.707 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.893 -11.225 -10.440 1.00 0.00 H new ATOM 0 HG SER A 59 3.559 -13.130 -10.515 1.00 0.00 H new ATOM 904 N TYR A 60 0.770 -9.805 -9.819 1.00 0.00 N ATOM 905 CA TYR A 60 -0.592 -9.452 -10.204 1.00 0.00 C ATOM 906 C TYR A 60 -0.978 -8.033 -9.763 1.00 0.00 C ATOM 907 O TYR A 60 -2.103 -7.625 -10.036 1.00 0.00 O ATOM 908 CB TYR A 60 -1.569 -10.461 -9.578 1.00 0.00 C ATOM 909 CG TYR A 60 -1.599 -11.858 -10.188 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.412 -12.587 -10.403 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.836 -12.501 -10.391 1.00 0.00 C ATOM 912 CE1 TYR A 60 -0.451 -13.940 -10.747 1.00 0.00 C ATOM 913 CE2 TYR A 60 -2.886 -13.836 -10.824 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.689 -14.570 -10.993 1.00 0.00 C ATOM 915 OH TYR A 60 -1.713 -15.881 -11.349 1.00 0.00 O ATOM 0 H TYR A 60 0.818 -10.317 -8.938 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.645 -9.482 -11.292 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.326 -10.558 -8.520 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.574 -10.043 -9.637 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.542 -12.092 -10.300 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.755 -11.962 -10.212 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.467 -14.504 -10.825 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.839 -14.302 -11.028 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.641 -16.167 -11.482 1.00 0.00 H new ATOM 925 N VAL A 61 -0.124 -7.279 -9.060 1.00 0.00 N ATOM 926 CA VAL A 61 -0.512 -6.024 -8.405 1.00 0.00 C ATOM 927 C VAL A 61 0.487 -4.908 -8.743 1.00 0.00 C ATOM 928 O VAL A 61 1.464 -5.156 -9.458 1.00 0.00 O ATOM 929 CB VAL A 61 -0.713 -6.256 -6.884 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.496 -7.551 -6.589 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.600 -6.296 -6.081 1.00 0.00 C ATOM 0 H VAL A 61 0.858 -7.523 -8.929 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.474 -5.684 -8.789 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.288 -5.388 -6.560 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.611 -7.669 -5.512 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.480 -7.495 -7.055 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.952 -8.405 -6.992 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.377 -6.462 -5.027 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.228 -7.107 -6.451 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.126 -5.348 -6.196 1.00 0.00 H new ATOM 941 N LYS A 62 0.272 -3.688 -8.237 1.00 0.00 N ATOM 942 CA LYS A 62 1.275 -2.621 -8.209 1.00 0.00 C ATOM 943 C LYS A 62 1.233 -1.912 -6.865 1.00 0.00 C ATOM 944 O LYS A 62 0.140 -1.671 -6.353 1.00 0.00 O ATOM 945 CB LYS A 62 1.079 -1.622 -9.367 1.00 0.00 C ATOM 946 CG LYS A 62 -0.265 -0.865 -9.302 1.00 0.00 C ATOM 947 CD LYS A 62 -0.470 0.108 -10.462 1.00 0.00 C ATOM 948 CE LYS A 62 0.355 1.388 -10.304 1.00 0.00 C ATOM 949 NZ LYS A 62 0.053 2.352 -11.381 1.00 0.00 N ATOM 0 H LYS A 62 -0.621 -3.411 -7.828 1.00 0.00 H new ATOM 0 HA LYS A 62 2.258 -3.073 -8.342 1.00 0.00 H new ATOM 0 HB2 LYS A 62 1.895 -0.900 -9.356 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.140 -2.158 -10.314 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -1.081 -1.588 -9.295 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.319 -0.315 -8.362 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -0.198 -0.383 -11.397 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -1.526 0.367 -10.533 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.145 1.842 -9.336 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.417 1.144 -10.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 0.626 3.210 -11.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 0.276 1.924 -12.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -0.956 2.601 -11.351 1.00 0.00 H new ATOM 963 N ILE A 63 2.384 -1.551 -6.292 1.00 0.00 N ATOM 964 CA ILE A 63 2.418 -0.580 -5.200 1.00 0.00 C ATOM 965 C ILE A 63 1.911 0.759 -5.738 1.00 0.00 C ATOM 966 O ILE A 63 2.152 1.133 -6.892 1.00 0.00 O ATOM 967 CB ILE A 63 3.841 -0.484 -4.592 1.00 0.00 C ATOM 968 CG1 ILE A 63 4.087 -1.687 -3.665 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.123 0.838 -3.860 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.212 -1.586 -2.610 1.00 0.00 C ATOM 0 H ILE A 63 3.297 -1.914 -6.565 1.00 0.00 H new ATOM 0 HA ILE A 63 1.768 -0.895 -4.384 1.00 0.00 H new ATOM 0 HB ILE A 63 4.540 -0.504 -5.428 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.156 -1.896 -3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.298 -2.552 -4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.139 0.825 -3.464 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.015 1.670 -4.556 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.415 0.958 -3.040 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.258 -2.512 -2.038 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.166 -1.420 -3.110 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.006 -0.754 -1.937 1.00 0.00 H new ATOM 982 N ILE A 64 1.242 1.493 -4.857 1.00 0.00 N ATOM 983 CA ILE A 64 0.638 2.785 -5.118 1.00 0.00 C ATOM 984 C ILE A 64 1.355 3.799 -4.216 1.00 0.00 C ATOM 985 O ILE A 64 1.802 3.430 -3.119 1.00 0.00 O ATOM 986 CB ILE A 64 -0.889 2.769 -4.827 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.562 1.387 -4.889 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.656 3.657 -5.822 1.00 0.00 C ATOM 989 CD1 ILE A 64 -2.789 1.377 -3.988 1.00 0.00 C ATOM 0 H ILE A 64 1.102 1.184 -3.895 1.00 0.00 H new ATOM 0 HA ILE A 64 0.747 3.050 -6.170 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.943 3.134 -3.801 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.850 1.157 -5.915 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.860 0.615 -4.574 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.721 3.625 -5.592 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -1.299 4.684 -5.744 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.492 3.292 -6.836 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -3.265 0.398 -4.033 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.489 1.588 -2.962 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.493 2.138 -4.324 1.00 0.00 H new ATOM 1001 N PRO A 65 1.430 5.074 -4.615 1.00 0.00 N ATOM 1002 CA PRO A 65 1.887 6.137 -3.743 1.00 0.00 C ATOM 1003 C PRO A 65 0.851 6.531 -2.683 1.00 0.00 C ATOM 1004 O PRO A 65 1.241 6.985 -1.609 1.00 0.00 O ATOM 1005 CB PRO A 65 2.251 7.305 -4.663 1.00 0.00 C ATOM 1006 CG PRO A 65 1.703 6.971 -6.048 1.00 0.00 C ATOM 1007 CD PRO A 65 1.137 5.559 -5.947 1.00 0.00 C ATOM 0 HA PRO A 65 2.747 5.810 -3.159 1.00 0.00 H new ATOM 0 HB2 PRO A 65 1.821 8.236 -4.293 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.331 7.445 -4.699 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.930 7.681 -6.343 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.489 7.023 -6.802 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.062 5.562 -6.128 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.585 4.910 -6.700 1.00 0.00 H new