USER MOD reduce.3.24.130724 H: found=0, std=0, add=455, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 456 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.485 X(o=-0.49,f=-0.78) USER MOD Single : A 17 CYS SG : rot 45:sc= -0.231 USER MOD Single : A 20 CYS SG : rot 20:sc= 1.09 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.058 K(o=-0.058,f=-1.4!) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -121:sc= 1.04 USER MOD Single : A 47 LYS NZ :NH3+ -156:sc= -0.0717 (180deg=-0.417) USER MOD Single : A 48 CYS SG : rot 170:sc= -1.22 USER MOD Single : A 51 HIS : no HD1:sc= -0.0318 X(o=-0.032,f=-0.16) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 ASN : amide:sc= -1.2 K(o=-1.2,f=-2.5!) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 11.426 4.633 -3.114 1.00 0.00 N ATOM 60 CA GLY A 7 10.652 3.687 -2.332 1.00 0.00 C ATOM 61 C GLY A 7 10.079 4.307 -1.073 1.00 0.00 C ATOM 62 O GLY A 7 10.790 4.492 -0.084 1.00 0.00 O ATOM 0 HA2 GLY A 7 9.839 3.295 -2.943 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.284 2.841 -2.062 1.00 0.00 H new ATOM 66 N LEU A 8 8.792 4.631 -1.108 1.00 0.00 N ATOM 67 CA LEU A 8 8.123 5.236 0.039 1.00 0.00 C ATOM 68 C LEU A 8 7.618 4.166 1.001 1.00 0.00 C ATOM 69 O LEU A 8 7.657 2.973 0.697 1.00 0.00 O ATOM 70 CB LEU A 8 6.958 6.110 -0.428 1.00 0.00 C ATOM 71 CG LEU A 8 7.300 7.563 -0.761 1.00 0.00 C ATOM 72 CD1 LEU A 8 8.130 8.184 0.352 1.00 0.00 C ATOM 73 CD2 LEU A 8 8.037 7.646 -2.089 1.00 0.00 C ATOM 0 H LEU A 8 8.190 4.485 -1.918 1.00 0.00 H new ATOM 0 HA LEU A 8 8.847 5.858 0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.516 5.650 -1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.193 6.107 0.349 1.00 0.00 H new ATOM 0 HG LEU A 8 6.370 8.125 -0.849 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.364 9.218 0.098 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.566 8.158 1.284 1.00 0.00 H new ATOM 0 HD13 LEU A 8 9.056 7.622 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.272 8.687 -2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.960 7.070 -2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.407 7.241 -2.881 1.00 0.00 H new ATOM 85 N LEU A 9 7.141 4.600 2.163 1.00 0.00 N ATOM 86 CA LEU A 9 6.625 3.680 3.170 1.00 0.00 C ATOM 87 C LEU A 9 5.204 4.058 3.576 1.00 0.00 C ATOM 88 O LEU A 9 4.934 5.206 3.929 1.00 0.00 O ATOM 89 CB LEU A 9 7.535 3.676 4.400 1.00 0.00 C ATOM 90 CG LEU A 9 9.025 3.461 4.131 1.00 0.00 C ATOM 91 CD1 LEU A 9 9.830 3.648 5.408 1.00 0.00 C ATOM 92 CD2 LEU A 9 9.268 2.079 3.542 1.00 0.00 C ATOM 0 H LEU A 9 7.101 5.583 2.431 1.00 0.00 H new ATOM 0 HA LEU A 9 6.606 2.680 2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.413 4.626 4.920 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.192 2.895 5.078 1.00 0.00 H new ATOM 0 HG LEU A 9 9.354 4.205 3.406 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.888 3.491 5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.681 4.659 5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.498 2.928 6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.334 1.944 3.357 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.922 1.319 4.243 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.722 1.982 2.603 1.00 0.00 H new ATOM 104 N ALA A 10 4.301 3.085 3.526 1.00 0.00 N ATOM 105 CA ALA A 10 2.909 3.315 3.893 1.00 0.00 C ATOM 106 C ALA A 10 2.378 2.186 4.770 1.00 0.00 C ATOM 107 O ALA A 10 2.758 1.026 4.602 1.00 0.00 O ATOM 108 CB ALA A 10 2.052 3.463 2.644 1.00 0.00 C ATOM 0 H ALA A 10 4.508 2.130 3.235 1.00 0.00 H new ATOM 0 HA ALA A 10 2.859 4.240 4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.015 3.634 2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.409 4.308 2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.117 2.553 2.048 1.00 0.00 H new ATOM 114 N ARG A 11 1.500 2.532 5.705 1.00 0.00 N ATOM 115 CA ARG A 11 0.920 1.547 6.610 1.00 0.00 C ATOM 116 C ARG A 11 -0.422 1.047 6.081 1.00 0.00 C ATOM 117 O ARG A 11 -1.019 1.661 5.197 1.00 0.00 O ATOM 118 CB ARG A 11 0.738 2.149 8.004 1.00 0.00 C ATOM 119 CG ARG A 11 0.298 1.138 9.051 1.00 0.00 C ATOM 120 CD ARG A 11 0.195 1.773 10.429 1.00 0.00 C ATOM 121 NE ARG A 11 -1.100 2.414 10.641 1.00 0.00 N ATOM 122 CZ ARG A 11 -1.620 2.642 11.841 1.00 0.00 C ATOM 123 NH1 ARG A 11 -0.959 2.282 12.933 1.00 0.00 N ATOM 124 NH2 ARG A 11 -2.803 3.231 11.952 1.00 0.00 N ATOM 0 H ARG A 11 1.175 3.487 5.856 1.00 0.00 H new ATOM 0 HA ARG A 11 1.604 0.701 6.674 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.678 2.602 8.321 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.000 2.950 7.951 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.668 0.718 8.770 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.008 0.312 9.082 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.351 1.010 11.192 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.988 2.511 10.548 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.635 2.703 9.822 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.049 1.829 12.852 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.361 2.458 13.854 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.315 3.509 11.115 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.201 3.405 12.875 1.00 0.00 H new ATOM 138 N ALA A 12 -0.888 -0.071 6.627 1.00 0.00 N ATOM 139 CA ALA A 12 -2.158 -0.652 6.212 1.00 0.00 C ATOM 140 C ALA A 12 -3.199 -0.547 7.321 1.00 0.00 C ATOM 141 O ALA A 12 -3.204 -1.345 8.259 1.00 0.00 O ATOM 142 CB ALA A 12 -1.965 -2.105 5.803 1.00 0.00 C ATOM 0 H ALA A 12 -0.405 -0.593 7.358 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.523 -0.089 5.353 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.922 -2.527 5.495 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.261 -2.159 4.973 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.574 -2.672 6.648 1.00 0.00 H new ATOM 148 N LEU A 13 -4.079 0.442 7.209 1.00 0.00 N ATOM 149 CA LEU A 13 -5.125 0.653 8.203 1.00 0.00 C ATOM 150 C LEU A 13 -6.138 -0.487 8.177 1.00 0.00 C ATOM 151 O LEU A 13 -6.793 -0.772 9.180 1.00 0.00 O ATOM 152 CB LEU A 13 -5.833 1.985 7.953 1.00 0.00 C ATOM 153 CG LEU A 13 -4.929 3.175 7.629 1.00 0.00 C ATOM 154 CD1 LEU A 13 -5.754 4.354 7.137 1.00 0.00 C ATOM 155 CD2 LEU A 13 -4.107 3.568 8.848 1.00 0.00 C ATOM 0 H LEU A 13 -4.089 1.111 6.439 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.657 0.677 9.187 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.534 1.852 7.129 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.422 2.232 8.836 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.244 2.880 6.834 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.094 5.191 6.911 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.297 4.067 6.236 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.463 4.649 7.910 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.470 4.416 8.599 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.775 3.843 9.664 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.487 2.726 9.155 1.00 0.00 H new ATOM 167 N TYR A 14 -6.260 -1.137 7.025 1.00 0.00 N ATOM 168 CA TYR A 14 -7.193 -2.247 6.868 1.00 0.00 C ATOM 169 C TYR A 14 -6.604 -3.331 5.971 1.00 0.00 C ATOM 170 O TYR A 14 -5.768 -3.055 5.112 1.00 0.00 O ATOM 171 CB TYR A 14 -8.516 -1.749 6.284 1.00 0.00 C ATOM 172 CG TYR A 14 -9.061 -0.521 6.979 1.00 0.00 C ATOM 173 CD1 TYR A 14 -9.881 -0.638 8.095 1.00 0.00 C ATOM 174 CD2 TYR A 14 -8.756 0.754 6.520 1.00 0.00 C ATOM 175 CE1 TYR A 14 -10.382 0.481 8.733 1.00 0.00 C ATOM 176 CE2 TYR A 14 -9.252 1.878 7.153 1.00 0.00 C ATOM 177 CZ TYR A 14 -10.064 1.736 8.258 1.00 0.00 C ATOM 178 OH TYR A 14 -10.560 2.853 8.890 1.00 0.00 O ATOM 0 H TYR A 14 -5.724 -0.915 6.186 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.377 -2.676 7.853 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.375 -1.525 5.227 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.254 -2.549 6.345 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -10.131 -1.620 8.470 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.121 0.869 5.654 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.019 0.373 9.599 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.005 2.862 6.784 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.241 3.658 8.431 1.00 0.00 H new ATOM 188 N ASP A 15 -7.049 -4.566 6.178 1.00 0.00 N ATOM 189 CA ASP A 15 -6.569 -5.694 5.387 1.00 0.00 C ATOM 190 C ASP A 15 -7.291 -5.764 4.046 1.00 0.00 C ATOM 191 O ASP A 15 -8.496 -5.527 3.966 1.00 0.00 O ATOM 192 CB ASP A 15 -6.764 -7.002 6.155 1.00 0.00 C ATOM 193 CG ASP A 15 -8.160 -7.133 6.731 1.00 0.00 C ATOM 194 OD1 ASP A 15 -9.090 -6.503 6.183 1.00 0.00 O ATOM 195 OD2 ASP A 15 -8.324 -7.865 7.729 1.00 0.00 O ATOM 0 H ASP A 15 -7.741 -4.811 6.886 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.505 -5.548 5.199 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.568 -7.843 5.490 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.034 -7.058 6.963 1.00 0.00 H new ATOM 200 N ASN A 16 -6.547 -6.091 2.995 1.00 0.00 N ATOM 201 CA ASN A 16 -7.116 -6.190 1.656 1.00 0.00 C ATOM 202 C ASN A 16 -7.159 -7.643 1.190 1.00 0.00 C ATOM 203 O ASN A 16 -6.150 -8.347 1.228 1.00 0.00 O ATOM 204 CB ASN A 16 -6.303 -5.350 0.669 1.00 0.00 C ATOM 205 CG ASN A 16 -6.793 -5.500 -0.758 1.00 0.00 C ATOM 206 OD1 ASN A 16 -7.983 -5.701 -1.000 1.00 0.00 O ATOM 207 ND2 ASN A 16 -5.874 -5.403 -1.712 1.00 0.00 N ATOM 0 H ASN A 16 -5.548 -6.292 3.045 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.136 -5.808 1.693 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.355 -4.301 0.960 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.255 -5.644 0.723 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.144 -5.496 -2.691 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.899 -5.236 -1.465 1.00 0.00 H new ATOM 214 N CYS A 17 -8.333 -8.082 0.751 1.00 0.00 N ATOM 215 CA CYS A 17 -8.509 -9.451 0.277 1.00 0.00 C ATOM 216 C CYS A 17 -8.685 -9.484 -1.237 1.00 0.00 C ATOM 217 O CYS A 17 -9.799 -9.564 -1.756 1.00 0.00 O ATOM 218 CB CYS A 17 -9.716 -10.098 0.958 1.00 0.00 C ATOM 219 SG CYS A 17 -11.272 -9.215 0.694 1.00 0.00 S ATOM 0 H CYS A 17 -9.177 -7.511 0.713 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.612 -10.015 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.823 -11.119 0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.524 -10.163 2.029 1.00 0.00 H new ATOM 0 HG CYS A 17 -11.375 -8.882 -0.558 1.00 0.00 H new ATOM 225 N PRO A 18 -7.561 -9.419 -1.966 1.00 0.00 N ATOM 226 CA PRO A 18 -7.565 -9.439 -3.432 1.00 0.00 C ATOM 227 C PRO A 18 -7.966 -10.799 -3.992 1.00 0.00 C ATOM 228 O PRO A 18 -8.000 -11.794 -3.268 1.00 0.00 O ATOM 229 CB PRO A 18 -6.113 -9.118 -3.795 1.00 0.00 C ATOM 230 CG PRO A 18 -5.321 -9.558 -2.613 1.00 0.00 C ATOM 231 CD PRO A 18 -6.199 -9.323 -1.415 1.00 0.00 C ATOM 0 HA PRO A 18 -8.288 -8.737 -3.847 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.804 -9.646 -4.697 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.979 -8.053 -3.987 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.048 -10.610 -2.696 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.392 -8.993 -2.533 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.026 -10.068 -0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.015 -8.347 -0.967 1.00 0.00 H new ATOM 239 N ASP A 19 -8.269 -10.835 -5.285 1.00 0.00 N ATOM 240 CA ASP A 19 -8.667 -12.074 -5.943 1.00 0.00 C ATOM 241 C ASP A 19 -7.725 -12.403 -7.097 1.00 0.00 C ATOM 242 O ASP A 19 -7.601 -13.560 -7.500 1.00 0.00 O ATOM 243 CB ASP A 19 -10.104 -11.966 -6.456 1.00 0.00 C ATOM 244 CG ASP A 19 -10.173 -11.438 -7.876 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.978 -12.237 -8.815 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.422 -10.226 -8.047 1.00 0.00 O ATOM 0 H ASP A 19 -8.247 -10.020 -5.898 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.611 -12.879 -5.211 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.577 -12.947 -6.413 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.673 -11.308 -5.799 1.00 0.00 H new ATOM 251 N CYS A 20 -7.064 -11.378 -7.625 1.00 0.00 N ATOM 252 CA CYS A 20 -6.135 -11.558 -8.735 1.00 0.00 C ATOM 253 C CYS A 20 -4.715 -11.187 -8.320 1.00 0.00 C ATOM 254 O CYS A 20 -4.509 -10.501 -7.319 1.00 0.00 O ATOM 255 CB CYS A 20 -6.567 -10.711 -9.932 1.00 0.00 C ATOM 256 SG CYS A 20 -8.067 -11.301 -10.751 1.00 0.00 S ATOM 0 H CYS A 20 -7.154 -10.415 -7.302 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.148 -12.610 -9.021 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.727 -9.686 -9.599 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.755 -10.687 -10.658 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.730 -12.071 -9.940 1.00 0.00 H new ATOM 262 N SER A 21 -3.738 -11.647 -9.095 1.00 0.00 N ATOM 263 CA SER A 21 -2.336 -11.368 -8.805 1.00 0.00 C ATOM 264 C SER A 21 -2.053 -9.871 -8.882 1.00 0.00 C ATOM 265 O SER A 21 -1.250 -9.340 -8.114 1.00 0.00 O ATOM 266 CB SER A 21 -1.432 -12.120 -9.784 1.00 0.00 C ATOM 267 OG SER A 21 -1.772 -11.820 -11.126 1.00 0.00 O ATOM 0 H SER A 21 -3.891 -12.215 -9.929 1.00 0.00 H new ATOM 0 HA SER A 21 -2.125 -11.708 -7.791 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.391 -11.853 -9.601 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.520 -13.193 -9.614 1.00 0.00 H new ATOM 0 HG SER A 21 -1.179 -12.312 -11.732 1.00 0.00 H new ATOM 273 N ASP A 22 -2.719 -9.196 -9.813 1.00 0.00 N ATOM 274 CA ASP A 22 -2.541 -7.759 -9.990 1.00 0.00 C ATOM 275 C ASP A 22 -2.567 -7.039 -8.646 1.00 0.00 C ATOM 276 O ASP A 22 -1.604 -6.370 -8.271 1.00 0.00 O ATOM 277 CB ASP A 22 -3.630 -7.198 -10.905 1.00 0.00 C ATOM 278 CG ASP A 22 -3.435 -7.603 -12.353 1.00 0.00 C ATOM 279 OD1 ASP A 22 -2.269 -7.735 -12.781 1.00 0.00 O ATOM 280 OD2 ASP A 22 -4.448 -7.789 -13.059 1.00 0.00 O ATOM 0 H ASP A 22 -3.387 -9.621 -10.457 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.568 -7.592 -10.452 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.604 -7.546 -10.561 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.637 -6.110 -10.833 1.00 0.00 H new ATOM 285 N GLU A 23 -3.676 -7.179 -7.927 1.00 0.00 N ATOM 286 CA GLU A 23 -3.828 -6.539 -6.625 1.00 0.00 C ATOM 287 C GLU A 23 -2.855 -7.132 -5.610 1.00 0.00 C ATOM 288 O GLU A 23 -2.226 -8.160 -5.864 1.00 0.00 O ATOM 289 CB GLU A 23 -5.264 -6.692 -6.121 1.00 0.00 C ATOM 290 CG GLU A 23 -6.237 -5.706 -6.746 1.00 0.00 C ATOM 291 CD GLU A 23 -7.659 -6.232 -6.780 1.00 0.00 C ATOM 292 OE1 GLU A 23 -8.108 -6.797 -5.761 1.00 0.00 O ATOM 293 OE2 GLU A 23 -8.324 -6.077 -7.826 1.00 0.00 O ATOM 0 H GLU A 23 -4.482 -7.729 -8.223 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.603 -5.479 -6.742 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.606 -7.706 -6.326 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.276 -6.564 -5.039 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.212 -4.772 -6.185 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.914 -5.477 -7.761 1.00 0.00 H new ATOM 300 N LEU A 24 -2.736 -6.478 -4.461 1.00 0.00 N ATOM 301 CA LEU A 24 -1.840 -6.939 -3.406 1.00 0.00 C ATOM 302 C LEU A 24 -2.629 -7.457 -2.208 1.00 0.00 C ATOM 303 O LEU A 24 -3.690 -6.928 -1.876 1.00 0.00 O ATOM 304 CB LEU A 24 -0.910 -5.806 -2.968 1.00 0.00 C ATOM 305 CG LEU A 24 0.468 -6.228 -2.458 1.00 0.00 C ATOM 306 CD1 LEU A 24 1.475 -5.104 -2.648 1.00 0.00 C ATOM 307 CD2 LEU A 24 0.393 -6.638 -0.994 1.00 0.00 C ATOM 0 H LEU A 24 -3.249 -5.626 -4.235 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.242 -7.758 -3.804 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.772 -5.130 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.408 -5.238 -2.182 1.00 0.00 H new ATOM 0 HG LEU A 24 0.801 -7.088 -3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.450 -5.423 -2.279 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.550 -4.858 -3.707 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.147 -4.224 -2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.383 -6.935 -0.648 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.038 -5.797 -0.398 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.296 -7.476 -0.886 1.00 0.00 H new ATOM 319 N ALA A 25 -2.104 -8.493 -1.563 1.00 0.00 N ATOM 320 CA ALA A 25 -2.757 -9.080 -0.399 1.00 0.00 C ATOM 321 C ALA A 25 -1.987 -8.766 0.879 1.00 0.00 C ATOM 322 O ALA A 25 -0.953 -9.374 1.158 1.00 0.00 O ATOM 323 CB ALA A 25 -2.899 -10.584 -0.576 1.00 0.00 C ATOM 0 H ALA A 25 -1.228 -8.944 -1.827 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.751 -8.640 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.388 -11.009 0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.499 -10.791 -1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.912 -11.031 -0.693 1.00 0.00 H new ATOM 329 N PHE A 26 -2.496 -7.813 1.652 1.00 0.00 N ATOM 330 CA PHE A 26 -1.854 -7.417 2.900 1.00 0.00 C ATOM 331 C PHE A 26 -2.879 -7.301 4.025 1.00 0.00 C ATOM 332 O PHE A 26 -4.066 -7.093 3.779 1.00 0.00 O ATOM 333 CB PHE A 26 -1.122 -6.085 2.723 1.00 0.00 C ATOM 334 CG PHE A 26 -2.030 -4.947 2.354 1.00 0.00 C ATOM 335 CD1 PHE A 26 -2.692 -4.225 3.335 1.00 0.00 C ATOM 336 CD2 PHE A 26 -2.223 -4.599 1.027 1.00 0.00 C ATOM 337 CE1 PHE A 26 -3.527 -3.177 2.999 1.00 0.00 C ATOM 338 CE2 PHE A 26 -3.057 -3.551 0.685 1.00 0.00 C ATOM 339 CZ PHE A 26 -3.711 -2.840 1.672 1.00 0.00 C ATOM 0 H PHE A 26 -3.351 -7.300 1.436 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.131 -8.187 3.168 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -0.602 -5.839 3.649 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.361 -6.197 1.951 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.553 -4.485 4.374 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.716 -5.153 0.251 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.036 -2.622 3.773 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.197 -3.288 -0.353 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.365 -2.022 1.407 1.00 0.00 H new ATOM 349 N SER A 27 -2.409 -7.438 5.261 1.00 0.00 N ATOM 350 CA SER A 27 -3.284 -7.354 6.425 1.00 0.00 C ATOM 351 C SER A 27 -3.127 -6.007 7.126 1.00 0.00 C ATOM 352 O SER A 27 -2.334 -5.165 6.705 1.00 0.00 O ATOM 353 CB SER A 27 -2.978 -8.489 7.403 1.00 0.00 C ATOM 354 OG SER A 27 -3.071 -9.751 6.765 1.00 0.00 O ATOM 0 H SER A 27 -1.428 -7.608 5.482 1.00 0.00 H new ATOM 0 HA SER A 27 -4.314 -7.448 6.082 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.977 -8.359 7.814 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.674 -8.449 8.241 1.00 0.00 H new ATOM 0 HG SER A 27 -2.869 -10.460 7.411 1.00 0.00 H new ATOM 360 N ARG A 28 -3.890 -5.813 8.196 1.00 0.00 N ATOM 361 CA ARG A 28 -3.838 -4.569 8.956 1.00 0.00 C ATOM 362 C ARG A 28 -2.600 -4.528 9.847 1.00 0.00 C ATOM 363 O ARG A 28 -2.275 -5.505 10.520 1.00 0.00 O ATOM 364 CB ARG A 28 -5.099 -4.413 9.808 1.00 0.00 C ATOM 365 CG ARG A 28 -5.005 -3.299 10.837 1.00 0.00 C ATOM 366 CD ARG A 28 -4.420 -3.799 12.148 1.00 0.00 C ATOM 367 NE ARG A 28 -5.445 -4.348 13.031 1.00 0.00 N ATOM 368 CZ ARG A 28 -6.347 -3.605 13.661 1.00 0.00 C ATOM 369 NH1 ARG A 28 -6.351 -2.288 13.506 1.00 0.00 N ATOM 370 NH2 ARG A 28 -7.249 -4.178 14.448 1.00 0.00 N ATOM 0 H ARG A 28 -4.551 -6.501 8.557 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.783 -3.742 8.248 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.948 -4.220 9.153 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.299 -5.354 10.321 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.386 -2.492 10.445 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.996 -2.882 11.015 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.671 -4.564 11.942 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.908 -2.979 12.652 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.469 -5.358 13.172 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.660 -1.844 12.902 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.045 -1.719 13.991 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.250 -5.191 14.570 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.941 -3.606 14.931 1.00 0.00 H new ATOM 384 N GLY A 29 -1.914 -3.389 9.846 1.00 0.00 N ATOM 385 CA GLY A 29 -0.720 -3.242 10.658 1.00 0.00 C ATOM 386 C GLY A 29 0.534 -3.682 9.929 1.00 0.00 C ATOM 387 O GLY A 29 1.563 -3.945 10.553 1.00 0.00 O ATOM 0 H GLY A 29 -2.164 -2.566 9.298 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.615 -2.200 10.959 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.831 -3.828 11.571 1.00 0.00 H new ATOM 391 N ASP A 30 0.449 -3.765 8.606 1.00 0.00 N ATOM 392 CA ASP A 30 1.586 -4.178 7.791 1.00 0.00 C ATOM 393 C ASP A 30 2.157 -2.994 7.016 1.00 0.00 C ATOM 394 O ASP A 30 1.412 -2.158 6.503 1.00 0.00 O ATOM 395 CB ASP A 30 1.171 -5.286 6.822 1.00 0.00 C ATOM 396 CG ASP A 30 1.161 -6.653 7.476 1.00 0.00 C ATOM 397 OD1 ASP A 30 0.786 -6.740 8.664 1.00 0.00 O ATOM 398 OD2 ASP A 30 1.529 -7.637 6.801 1.00 0.00 O ATOM 0 H ASP A 30 -0.395 -3.552 8.075 1.00 0.00 H new ATOM 0 HA ASP A 30 2.359 -4.560 8.457 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.178 -5.067 6.428 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.855 -5.297 5.973 1.00 0.00 H new ATOM 403 N ILE A 31 3.482 -2.930 6.935 1.00 0.00 N ATOM 404 CA ILE A 31 4.152 -1.849 6.223 1.00 0.00 C ATOM 405 C ILE A 31 4.373 -2.210 4.758 1.00 0.00 C ATOM 406 O ILE A 31 5.050 -3.191 4.445 1.00 0.00 O ATOM 407 CB ILE A 31 5.508 -1.506 6.867 1.00 0.00 C ATOM 408 CG1 ILE A 31 5.320 -1.143 8.341 1.00 0.00 C ATOM 409 CG2 ILE A 31 6.178 -0.365 6.115 1.00 0.00 C ATOM 410 CD1 ILE A 31 4.475 0.093 8.556 1.00 0.00 C ATOM 0 H ILE A 31 4.112 -3.614 7.354 1.00 0.00 H new ATOM 0 HA ILE A 31 3.500 -0.978 6.285 1.00 0.00 H new ATOM 0 HB ILE A 31 6.154 -2.382 6.808 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.857 -1.984 8.858 1.00 0.00 H new ATOM 0 HG13 ILE A 31 6.298 -0.988 8.796 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.135 -0.134 6.582 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.342 -0.659 5.078 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.537 0.516 6.145 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.384 0.290 9.624 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.947 0.946 8.068 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.484 -0.065 8.131 1.00 0.00 H new ATOM 422 N LEU A 32 3.801 -1.412 3.864 1.00 0.00 N ATOM 423 CA LEU A 32 3.937 -1.646 2.431 1.00 0.00 C ATOM 424 C LEU A 32 4.896 -0.639 1.804 1.00 0.00 C ATOM 425 O LEU A 32 4.823 0.559 2.078 1.00 0.00 O ATOM 426 CB LEU A 32 2.571 -1.561 1.748 1.00 0.00 C ATOM 427 CG LEU A 32 1.707 -2.820 1.815 1.00 0.00 C ATOM 428 CD1 LEU A 32 2.487 -4.030 1.323 1.00 0.00 C ATOM 429 CD2 LEU A 32 1.206 -3.048 3.234 1.00 0.00 C ATOM 0 H LEU A 32 3.238 -0.597 4.106 1.00 0.00 H new ATOM 0 HA LEU A 32 4.345 -2.646 2.288 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.014 -0.738 2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.727 -1.307 0.700 1.00 0.00 H new ATOM 0 HG LEU A 32 0.844 -2.680 1.164 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.856 -4.917 1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.796 -3.868 0.290 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.369 -4.173 1.948 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.593 -3.949 3.263 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.056 -3.166 3.905 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.610 -2.192 3.551 1.00 0.00 H new ATOM 441 N THR A 33 5.795 -1.133 0.957 1.00 0.00 N ATOM 442 CA THR A 33 6.767 -0.277 0.290 1.00 0.00 C ATOM 443 C THR A 33 6.248 0.194 -1.064 1.00 0.00 C ATOM 444 O THR A 33 6.284 -0.549 -2.046 1.00 0.00 O ATOM 445 CB THR A 33 8.110 -1.005 0.087 1.00 0.00 C ATOM 446 OG1 THR A 33 8.690 -1.325 1.356 1.00 0.00 O ATOM 447 CG2 THR A 33 9.075 -0.145 -0.716 1.00 0.00 C ATOM 0 H THR A 33 5.869 -2.122 0.717 1.00 0.00 H new ATOM 0 HA THR A 33 6.924 0.587 0.936 1.00 0.00 H new ATOM 0 HB THR A 33 7.920 -1.924 -0.467 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.542 -1.789 1.219 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.016 -0.679 -0.847 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.642 0.072 -1.693 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.259 0.789 -0.185 1.00 0.00 H new ATOM 455 N ILE A 34 5.765 1.431 -1.110 1.00 0.00 N ATOM 456 CA ILE A 34 5.240 2.000 -2.344 1.00 0.00 C ATOM 457 C ILE A 34 6.333 2.128 -3.399 1.00 0.00 C ATOM 458 O ILE A 34 7.112 3.082 -3.390 1.00 0.00 O ATOM 459 CB ILE A 34 4.611 3.385 -2.102 1.00 0.00 C ATOM 460 CG1 ILE A 34 3.450 3.277 -1.112 1.00 0.00 C ATOM 461 CG2 ILE A 34 4.138 3.989 -3.416 1.00 0.00 C ATOM 462 CD1 ILE A 34 2.877 4.616 -0.704 1.00 0.00 C ATOM 0 H ILE A 34 5.727 2.058 -0.306 1.00 0.00 H new ATOM 0 HA ILE A 34 4.470 1.318 -2.703 1.00 0.00 H new ATOM 0 HB ILE A 34 5.369 4.041 -1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.659 2.673 -1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.791 2.750 -0.221 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.696 4.967 -3.228 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.986 4.097 -4.093 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.393 3.335 -3.870 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.058 4.462 -0.001 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.654 5.215 -0.230 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.505 5.137 -1.586 1.00 0.00 H new ATOM 474 N LEU A 35 6.385 1.162 -4.309 1.00 0.00 N ATOM 475 CA LEU A 35 7.382 1.166 -5.374 1.00 0.00 C ATOM 476 C LEU A 35 7.174 2.352 -6.311 1.00 0.00 C ATOM 477 O LEU A 35 8.123 3.052 -6.662 1.00 0.00 O ATOM 478 CB LEU A 35 7.318 -0.141 -6.166 1.00 0.00 C ATOM 479 CG LEU A 35 7.427 -1.428 -5.347 1.00 0.00 C ATOM 480 CD1 LEU A 35 6.896 -2.612 -6.140 1.00 0.00 C ATOM 481 CD2 LEU A 35 8.869 -1.670 -4.925 1.00 0.00 C ATOM 0 H LEU A 35 5.748 0.365 -4.331 1.00 0.00 H new ATOM 0 HA LEU A 35 8.366 1.257 -4.915 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.378 -0.163 -6.717 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.120 -0.135 -6.904 1.00 0.00 H new ATOM 0 HG LEU A 35 6.820 -1.317 -4.449 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.982 -3.519 -5.541 1.00 0.00 H new ATOM 0 HD12 LEU A 35 5.849 -2.441 -6.392 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.476 -2.726 -7.056 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.928 -2.590 -4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.497 -1.760 -5.811 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.216 -0.834 -4.318 1.00 0.00 H new ATOM 493 N GLU A 36 5.925 2.572 -6.710 1.00 0.00 N ATOM 494 CA GLU A 36 5.592 3.674 -7.604 1.00 0.00 C ATOM 495 C GLU A 36 4.227 4.262 -7.259 1.00 0.00 C ATOM 496 O GLU A 36 3.267 3.530 -7.023 1.00 0.00 O ATOM 497 CB GLU A 36 5.603 3.201 -9.059 1.00 0.00 C ATOM 498 CG GLU A 36 4.427 2.306 -9.416 1.00 0.00 C ATOM 499 CD GLU A 36 4.755 1.330 -10.529 1.00 0.00 C ATOM 500 OE1 GLU A 36 5.955 1.078 -10.763 1.00 0.00 O ATOM 501 OE2 GLU A 36 3.811 0.817 -11.166 1.00 0.00 O ATOM 0 H GLU A 36 5.128 2.002 -6.428 1.00 0.00 H new ATOM 0 HA GLU A 36 6.345 4.451 -7.476 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.599 4.071 -9.715 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.531 2.662 -9.250 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.116 1.751 -8.531 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.582 2.925 -9.718 1.00 0.00 H new ATOM 508 N GLN A 37 4.151 5.589 -7.231 1.00 0.00 N ATOM 509 CA GLN A 37 2.904 6.275 -6.914 1.00 0.00 C ATOM 510 C GLN A 37 2.086 6.530 -8.175 1.00 0.00 C ATOM 511 O GLN A 37 0.863 6.387 -8.175 1.00 0.00 O ATOM 512 CB GLN A 37 3.193 7.599 -6.202 1.00 0.00 C ATOM 513 CG GLN A 37 3.575 7.433 -4.741 1.00 0.00 C ATOM 514 CD GLN A 37 4.209 8.681 -4.158 1.00 0.00 C ATOM 515 OE1 GLN A 37 4.564 9.608 -4.886 1.00 0.00 O ATOM 516 NE2 GLN A 37 4.353 8.711 -2.838 1.00 0.00 N ATOM 0 H GLN A 37 4.937 6.210 -7.424 1.00 0.00 H new ATOM 0 HA GLN A 37 2.324 5.633 -6.251 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.000 8.114 -6.724 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.312 8.237 -6.268 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.686 7.178 -4.164 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.269 6.598 -4.643 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.044 7.920 -2.273 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.772 9.525 -2.389 1.00 0.00 H new ATOM 525 N HIS A 38 2.769 6.910 -9.251 1.00 0.00 N ATOM 526 CA HIS A 38 2.106 7.185 -10.520 1.00 0.00 C ATOM 527 C HIS A 38 1.686 5.888 -11.206 1.00 0.00 C ATOM 528 O HIS A 38 2.509 5.196 -11.805 1.00 0.00 O ATOM 529 CB HIS A 38 3.029 7.986 -11.439 1.00 0.00 C ATOM 530 CG HIS A 38 2.501 8.139 -12.832 1.00 0.00 C ATOM 531 ND1 HIS A 38 1.271 8.696 -13.114 1.00 0.00 N ATOM 532 CD2 HIS A 38 3.044 7.806 -14.027 1.00 0.00 C ATOM 533 CE1 HIS A 38 1.080 8.697 -14.421 1.00 0.00 C ATOM 534 NE2 HIS A 38 2.141 8.163 -14.998 1.00 0.00 N ATOM 0 H HIS A 38 3.781 7.034 -9.269 1.00 0.00 H new ATOM 0 HA HIS A 38 1.211 7.773 -10.314 1.00 0.00 H new ATOM 0 HB2 HIS A 38 3.188 8.975 -11.009 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.002 7.496 -11.480 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.008 7.345 -14.187 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.205 9.071 -14.931 1.00 0.00 H new ATOM 0 HE2 HIS A 38 2.269 8.036 -16.002 1.00 0.00 H new ATOM 543 N VAL A 39 0.400 5.565 -11.113 1.00 0.00 N ATOM 544 CA VAL A 39 -0.130 4.352 -11.724 1.00 0.00 C ATOM 545 C VAL A 39 -1.253 4.675 -12.703 1.00 0.00 C ATOM 546 O VAL A 39 -2.420 4.794 -12.330 1.00 0.00 O ATOM 547 CB VAL A 39 -0.657 3.371 -10.660 1.00 0.00 C ATOM 548 CG1 VAL A 39 -1.119 2.076 -11.310 1.00 0.00 C ATOM 549 CG2 VAL A 39 0.411 3.100 -9.611 1.00 0.00 C ATOM 0 H VAL A 39 -0.294 6.127 -10.620 1.00 0.00 H new ATOM 0 HA VAL A 39 0.694 3.883 -12.263 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.514 3.826 -10.164 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.488 1.395 -10.543 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.918 2.290 -12.020 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.283 1.613 -11.834 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.022 2.405 -8.867 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.289 2.666 -10.089 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.688 4.035 -9.124 1.00 0.00 H new ATOM 559 N PRO A 40 -0.895 4.820 -13.988 1.00 0.00 N ATOM 560 CA PRO A 40 -1.859 5.130 -15.048 1.00 0.00 C ATOM 561 C PRO A 40 -2.797 3.963 -15.338 1.00 0.00 C ATOM 562 O PRO A 40 -4.005 4.148 -15.485 1.00 0.00 O ATOM 563 CB PRO A 40 -0.972 5.418 -16.261 1.00 0.00 C ATOM 564 CG PRO A 40 0.288 4.668 -15.996 1.00 0.00 C ATOM 565 CD PRO A 40 0.478 4.691 -14.504 1.00 0.00 C ATOM 0 HA PRO A 40 -2.513 5.958 -14.775 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.444 5.084 -17.185 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.782 6.486 -16.368 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.218 3.645 -16.365 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.133 5.133 -16.504 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.958 3.780 -14.146 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.105 5.526 -14.191 1.00 0.00 H new ATOM 573 N GLU A 41 -2.232 2.762 -15.420 1.00 0.00 N ATOM 574 CA GLU A 41 -3.019 1.566 -15.694 1.00 0.00 C ATOM 575 C GLU A 41 -4.177 1.439 -14.708 1.00 0.00 C ATOM 576 O GLU A 41 -5.273 1.014 -15.072 1.00 0.00 O ATOM 577 CB GLU A 41 -2.135 0.319 -15.622 1.00 0.00 C ATOM 578 CG GLU A 41 -1.446 0.138 -14.280 1.00 0.00 C ATOM 579 CD GLU A 41 -0.790 -1.222 -14.140 1.00 0.00 C ATOM 580 OE1 GLU A 41 -1.263 -2.179 -14.788 1.00 0.00 O ATOM 581 OE2 GLU A 41 0.198 -1.328 -13.383 1.00 0.00 O ATOM 0 H GLU A 41 -1.233 2.592 -15.301 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.429 1.655 -16.700 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.744 -0.561 -15.830 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.378 0.375 -16.405 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.692 0.915 -14.155 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.175 0.270 -13.481 1.00 0.00 H new ATOM 588 N SER A 42 -3.924 1.810 -13.457 1.00 0.00 N ATOM 589 CA SER A 42 -4.943 1.734 -12.416 1.00 0.00 C ATOM 590 C SER A 42 -5.019 3.041 -11.633 1.00 0.00 C ATOM 591 O SER A 42 -4.059 3.438 -10.974 1.00 0.00 O ATOM 592 CB SER A 42 -4.645 0.573 -11.465 1.00 0.00 C ATOM 593 OG SER A 42 -5.828 0.112 -10.837 1.00 0.00 O ATOM 0 H SER A 42 -3.022 2.166 -13.140 1.00 0.00 H new ATOM 0 HA SER A 42 -5.906 1.563 -12.897 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.181 -0.244 -12.018 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.929 0.893 -10.708 1.00 0.00 H new ATOM 0 HG SER A 42 -5.732 0.186 -9.865 1.00 0.00 H new ATOM 599 N GLU A 43 -6.168 3.705 -11.712 1.00 0.00 N ATOM 600 CA GLU A 43 -6.369 4.968 -11.012 1.00 0.00 C ATOM 601 C GLU A 43 -6.761 4.727 -9.557 1.00 0.00 C ATOM 602 O GLU A 43 -7.705 3.992 -9.270 1.00 0.00 O ATOM 603 CB GLU A 43 -7.448 5.798 -11.711 1.00 0.00 C ATOM 604 CG GLU A 43 -7.056 6.255 -13.106 1.00 0.00 C ATOM 605 CD GLU A 43 -7.771 7.524 -13.527 1.00 0.00 C ATOM 606 OE1 GLU A 43 -8.940 7.432 -13.955 1.00 0.00 O ATOM 607 OE2 GLU A 43 -7.161 8.609 -13.428 1.00 0.00 O ATOM 0 H GLU A 43 -6.973 3.390 -12.253 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.428 5.518 -11.031 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.363 5.209 -11.774 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.673 6.673 -11.101 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.979 6.421 -13.141 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.280 5.462 -13.820 1.00 0.00 H new ATOM 614 N GLY A 44 -6.027 5.352 -8.641 1.00 0.00 N ATOM 615 CA GLY A 44 -6.311 5.193 -7.227 1.00 0.00 C ATOM 616 C GLY A 44 -5.694 3.935 -6.649 1.00 0.00 C ATOM 617 O GLY A 44 -6.230 3.347 -5.710 1.00 0.00 O ATOM 0 H GLY A 44 -5.241 5.966 -8.853 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.935 6.060 -6.684 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.390 5.166 -7.077 1.00 0.00 H new ATOM 621 N TRP A 45 -4.565 3.520 -7.213 1.00 0.00 N ATOM 622 CA TRP A 45 -3.875 2.322 -6.748 1.00 0.00 C ATOM 623 C TRP A 45 -2.377 2.574 -6.614 1.00 0.00 C ATOM 624 O TRP A 45 -1.827 3.462 -7.265 1.00 0.00 O ATOM 625 CB TRP A 45 -4.124 1.159 -7.711 1.00 0.00 C ATOM 626 CG TRP A 45 -5.551 0.701 -7.731 1.00 0.00 C ATOM 627 CD1 TRP A 45 -6.566 1.216 -8.485 1.00 0.00 C ATOM 628 CD2 TRP A 45 -6.120 -0.364 -6.962 1.00 0.00 C ATOM 629 NE1 TRP A 45 -7.733 0.536 -8.231 1.00 0.00 N ATOM 630 CE2 TRP A 45 -7.486 -0.439 -7.300 1.00 0.00 C ATOM 631 CE3 TRP A 45 -5.610 -1.262 -6.021 1.00 0.00 C ATOM 632 CZ2 TRP A 45 -8.343 -1.375 -6.730 1.00 0.00 C ATOM 633 CZ3 TRP A 45 -6.462 -2.191 -5.456 1.00 0.00 C ATOM 634 CH2 TRP A 45 -7.817 -2.243 -5.812 1.00 0.00 C ATOM 0 H TRP A 45 -4.109 3.995 -7.992 1.00 0.00 H new ATOM 0 HA TRP A 45 -4.271 2.063 -5.766 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -3.832 1.461 -8.717 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -3.485 0.322 -7.431 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -6.466 2.037 -9.179 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -8.636 0.726 -8.665 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -4.568 -1.230 -5.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -9.387 -1.415 -7.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -6.078 -2.889 -4.727 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -8.458 -2.982 -5.353 1.00 0.00 H new ATOM 645 N TRP A 46 -1.723 1.788 -5.766 1.00 0.00 N ATOM 646 CA TRP A 46 -0.288 1.927 -5.547 1.00 0.00 C ATOM 647 C TRP A 46 0.412 0.576 -5.651 1.00 0.00 C ATOM 648 O TRP A 46 -0.065 -0.424 -5.115 1.00 0.00 O ATOM 649 CB TRP A 46 -0.018 2.551 -4.177 1.00 0.00 C ATOM 650 CG TRP A 46 -0.292 4.024 -4.131 1.00 0.00 C ATOM 651 CD1 TRP A 46 -0.242 4.900 -5.178 1.00 0.00 C ATOM 652 CD2 TRP A 46 -0.656 4.793 -2.979 1.00 0.00 C ATOM 653 NE1 TRP A 46 -0.553 6.167 -4.746 1.00 0.00 N ATOM 654 CE2 TRP A 46 -0.812 6.127 -3.401 1.00 0.00 C ATOM 655 CE3 TRP A 46 -0.868 4.483 -1.633 1.00 0.00 C ATOM 656 CZ2 TRP A 46 -1.168 7.148 -2.524 1.00 0.00 C ATOM 657 CZ3 TRP A 46 -1.221 5.497 -0.764 1.00 0.00 C ATOM 658 CH2 TRP A 46 -1.369 6.817 -1.212 1.00 0.00 C ATOM 0 H TRP A 46 -2.164 1.048 -5.219 1.00 0.00 H new ATOM 0 HA TRP A 46 0.111 2.582 -6.321 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -0.634 2.051 -3.430 1.00 0.00 H new ATOM 0 HB3 TRP A 46 1.022 2.373 -3.903 1.00 0.00 H new ATOM 0 HD1 TRP A 46 0.006 4.636 -6.196 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -0.586 7.002 -5.331 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -0.758 3.469 -1.279 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -1.281 8.166 -2.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -1.386 5.269 0.279 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -1.647 7.587 -0.508 1.00 0.00 H new ATOM 669 N LYS A 47 1.546 0.554 -6.343 1.00 0.00 N ATOM 670 CA LYS A 47 2.313 -0.674 -6.515 1.00 0.00 C ATOM 671 C LYS A 47 3.287 -0.874 -5.359 1.00 0.00 C ATOM 672 O LYS A 47 4.380 -0.307 -5.350 1.00 0.00 O ATOM 673 CB LYS A 47 3.079 -0.639 -7.840 1.00 0.00 C ATOM 674 CG LYS A 47 3.390 -2.016 -8.399 1.00 0.00 C ATOM 675 CD LYS A 47 4.006 -1.929 -9.786 1.00 0.00 C ATOM 676 CE LYS A 47 2.939 -1.907 -10.869 1.00 0.00 C ATOM 677 NZ LYS A 47 2.204 -3.199 -10.950 1.00 0.00 N ATOM 0 H LYS A 47 1.954 1.373 -6.794 1.00 0.00 H new ATOM 0 HA LYS A 47 1.614 -1.510 -6.527 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.495 -0.082 -8.573 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.013 -0.095 -7.696 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.074 -2.536 -7.728 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.475 -2.607 -8.443 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.618 -1.030 -9.858 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.669 -2.779 -9.945 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.234 -1.100 -10.668 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.403 -1.692 -11.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.799 -3.309 -11.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.859 -3.984 -10.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.439 -3.208 -10.245 1.00 0.00 H new ATOM 691 N CYS A 48 2.885 -1.685 -4.386 1.00 0.00 N ATOM 692 CA CYS A 48 3.723 -1.961 -3.225 1.00 0.00 C ATOM 693 C CYS A 48 4.304 -3.369 -3.296 1.00 0.00 C ATOM 694 O CYS A 48 3.818 -4.216 -4.046 1.00 0.00 O ATOM 695 CB CYS A 48 2.915 -1.794 -1.936 1.00 0.00 C ATOM 696 SG CYS A 48 2.288 -0.119 -1.670 1.00 0.00 S ATOM 0 H CYS A 48 1.984 -2.163 -4.379 1.00 0.00 H new ATOM 0 HA CYS A 48 4.547 -1.247 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.074 -2.487 -1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.540 -2.075 -1.089 1.00 0.00 H new ATOM 0 HG CYS A 48 1.447 -0.123 -0.679 1.00 0.00 H new ATOM 702 N LEU A 49 5.349 -3.612 -2.512 1.00 0.00 N ATOM 703 CA LEU A 49 5.999 -4.917 -2.487 1.00 0.00 C ATOM 704 C LEU A 49 5.930 -5.534 -1.093 1.00 0.00 C ATOM 705 O LEU A 49 6.305 -4.903 -0.104 1.00 0.00 O ATOM 706 CB LEU A 49 7.458 -4.791 -2.929 1.00 0.00 C ATOM 707 CG LEU A 49 8.246 -6.098 -3.024 1.00 0.00 C ATOM 708 CD1 LEU A 49 8.548 -6.641 -1.636 1.00 0.00 C ATOM 709 CD2 LEU A 49 7.480 -7.124 -3.845 1.00 0.00 C ATOM 0 H LEU A 49 5.764 -2.922 -1.886 1.00 0.00 H new ATOM 0 HA LEU A 49 5.471 -5.571 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.481 -4.305 -3.904 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.972 -4.130 -2.231 1.00 0.00 H new ATOM 0 HG LEU A 49 9.192 -5.894 -3.526 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.109 -7.571 -1.723 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.138 -5.912 -1.081 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.613 -6.829 -1.108 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.056 -8.048 -3.902 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.519 -7.324 -3.372 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.316 -6.736 -4.850 1.00 0.00 H new ATOM 721 N LEU A 50 5.449 -6.770 -1.022 1.00 0.00 N ATOM 722 CA LEU A 50 5.332 -7.473 0.250 1.00 0.00 C ATOM 723 C LEU A 50 5.450 -8.981 0.052 1.00 0.00 C ATOM 724 O LEU A 50 4.861 -9.544 -0.871 1.00 0.00 O ATOM 725 CB LEU A 50 3.998 -7.139 0.920 1.00 0.00 C ATOM 726 CG LEU A 50 3.804 -7.678 2.338 1.00 0.00 C ATOM 727 CD1 LEU A 50 4.308 -6.676 3.364 1.00 0.00 C ATOM 728 CD2 LEU A 50 2.340 -8.010 2.587 1.00 0.00 C ATOM 0 H LEU A 50 5.134 -7.306 -1.831 1.00 0.00 H new ATOM 0 HA LEU A 50 6.148 -7.144 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.890 -6.055 0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 50 3.193 -7.524 0.293 1.00 0.00 H new ATOM 0 HG LEU A 50 4.386 -8.594 2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.162 -7.077 4.367 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.369 -6.489 3.199 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.755 -5.742 3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.221 -8.392 3.601 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.737 -7.110 2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.012 -8.766 1.874 1.00 0.00 H new ATOM 740 N HIS A 51 6.213 -9.630 0.926 1.00 0.00 N ATOM 741 CA HIS A 51 6.407 -11.074 0.848 1.00 0.00 C ATOM 742 C HIS A 51 6.430 -11.541 -0.604 1.00 0.00 C ATOM 743 O HIS A 51 5.826 -12.556 -0.949 1.00 0.00 O ATOM 744 CB HIS A 51 5.299 -11.799 1.612 1.00 0.00 C ATOM 745 CG HIS A 51 5.612 -12.014 3.061 1.00 0.00 C ATOM 746 ND1 HIS A 51 6.744 -12.671 3.497 1.00 0.00 N ATOM 747 CD2 HIS A 51 4.936 -11.653 4.176 1.00 0.00 C ATOM 748 CE1 HIS A 51 6.748 -12.707 4.817 1.00 0.00 C ATOM 749 NE2 HIS A 51 5.662 -12.095 5.255 1.00 0.00 N ATOM 0 H HIS A 51 6.707 -9.179 1.696 1.00 0.00 H new ATOM 0 HA HIS A 51 7.368 -11.313 1.303 1.00 0.00 H new ATOM 0 HB2 HIS A 51 4.376 -11.225 1.529 1.00 0.00 H new ATOM 0 HB3 HIS A 51 5.116 -12.765 1.141 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.999 -11.117 4.211 1.00 0.00 H new ATOM 0 HE1 HIS A 51 7.510 -13.160 5.434 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.405 -11.971 6.234 1.00 0.00 H new ATOM 758 N GLY A 52 7.130 -10.793 -1.451 1.00 0.00 N ATOM 759 CA GLY A 52 7.218 -11.147 -2.855 1.00 0.00 C ATOM 760 C GLY A 52 5.865 -11.145 -3.539 1.00 0.00 C ATOM 761 O GLY A 52 5.491 -12.120 -4.191 1.00 0.00 O ATOM 0 H GLY A 52 7.638 -9.948 -1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.879 -10.445 -3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.668 -12.135 -2.950 1.00 0.00 H new ATOM 765 N ARG A 53 5.130 -10.048 -3.390 1.00 0.00 N ATOM 766 CA ARG A 53 3.809 -9.926 -3.996 1.00 0.00 C ATOM 767 C ARG A 53 3.869 -9.075 -5.261 1.00 0.00 C ATOM 768 O ARG A 53 3.436 -9.504 -6.330 1.00 0.00 O ATOM 769 CB ARG A 53 2.823 -9.311 -3.001 1.00 0.00 C ATOM 770 CG ARG A 53 2.461 -10.237 -1.851 1.00 0.00 C ATOM 771 CD ARG A 53 1.247 -11.089 -2.184 1.00 0.00 C ATOM 772 NE ARG A 53 1.606 -12.275 -2.958 1.00 0.00 N ATOM 773 CZ ARG A 53 0.806 -13.325 -3.109 1.00 0.00 C ATOM 774 NH1 ARG A 53 -0.393 -13.335 -2.542 1.00 0.00 N ATOM 775 NH2 ARG A 53 1.204 -14.366 -3.828 1.00 0.00 N ATOM 0 H ARG A 53 5.426 -9.231 -2.855 1.00 0.00 H new ATOM 0 HA ARG A 53 3.466 -10.925 -4.266 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.252 -8.394 -2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 53 1.913 -9.030 -3.531 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.309 -10.883 -1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.259 -9.647 -0.957 1.00 0.00 H new ATOM 0 HD2 ARG A 53 0.754 -11.394 -1.261 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.529 -10.493 -2.747 1.00 0.00 H new ATOM 0 HE ARG A 53 2.521 -12.298 -3.407 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -0.702 -12.536 -1.989 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.006 -14.142 -2.659 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.125 -14.361 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 53 0.589 -15.171 -3.943 1.00 0.00 H new ATOM 789 N GLN A 54 4.407 -7.867 -5.131 1.00 0.00 N ATOM 790 CA GLN A 54 4.522 -6.955 -6.263 1.00 0.00 C ATOM 791 C GLN A 54 3.155 -6.683 -6.883 1.00 0.00 C ATOM 792 O GLN A 54 2.966 -6.843 -8.088 1.00 0.00 O ATOM 793 CB GLN A 54 5.467 -7.535 -7.317 1.00 0.00 C ATOM 794 CG GLN A 54 6.923 -7.153 -7.106 1.00 0.00 C ATOM 795 CD GLN A 54 7.726 -7.179 -8.392 1.00 0.00 C ATOM 796 OE1 GLN A 54 8.146 -8.241 -8.853 1.00 0.00 O ATOM 797 NE2 GLN A 54 7.943 -6.008 -8.978 1.00 0.00 N ATOM 0 H GLN A 54 4.770 -7.497 -4.253 1.00 0.00 H new ATOM 0 HA GLN A 54 4.930 -6.012 -5.899 1.00 0.00 H new ATOM 0 HB2 GLN A 54 5.381 -8.622 -7.311 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.150 -7.195 -8.303 1.00 0.00 H new ATOM 0 HG2 GLN A 54 6.973 -6.155 -6.671 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.374 -7.837 -6.387 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.576 -5.153 -8.560 1.00 0.00 H new ATOM 0 HE22 GLN A 54 8.477 -5.963 -9.846 1.00 0.00 H new ATOM 806 N GLY A 55 2.205 -6.269 -6.050 1.00 0.00 N ATOM 807 CA GLY A 55 0.868 -5.981 -6.534 1.00 0.00 C ATOM 808 C GLY A 55 0.434 -4.561 -6.230 1.00 0.00 C ATOM 809 O GLY A 55 1.192 -3.784 -5.647 1.00 0.00 O ATOM 0 H GLY A 55 2.338 -6.128 -5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 55 0.832 -6.146 -7.611 1.00 0.00 H new ATOM 0 HA3 GLY A 55 0.163 -6.678 -6.081 1.00 0.00 H new ATOM 813 N LEU A 56 -0.787 -4.219 -6.625 1.00 0.00 N ATOM 814 CA LEU A 56 -1.320 -2.881 -6.393 1.00 0.00 C ATOM 815 C LEU A 56 -2.020 -2.802 -5.040 1.00 0.00 C ATOM 816 O LEU A 56 -2.404 -3.821 -4.468 1.00 0.00 O ATOM 817 CB LEU A 56 -2.296 -2.499 -7.507 1.00 0.00 C ATOM 818 CG LEU A 56 -1.721 -2.477 -8.924 1.00 0.00 C ATOM 819 CD1 LEU A 56 -2.826 -2.251 -9.945 1.00 0.00 C ATOM 820 CD2 LEU A 56 -0.649 -1.404 -9.048 1.00 0.00 C ATOM 0 H LEU A 56 -1.427 -4.850 -7.108 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.486 -2.179 -6.393 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.132 -3.198 -7.486 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.701 -1.512 -7.285 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.262 -3.445 -9.125 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -2.398 -2.238 -10.947 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.558 -3.055 -9.873 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.315 -1.297 -9.747 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.251 -1.403 -10.063 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.083 -0.429 -8.827 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.156 -1.611 -8.343 1.00 0.00 H new ATOM 832 N ALA A 57 -2.183 -1.583 -4.535 1.00 0.00 N ATOM 833 CA ALA A 57 -2.840 -1.370 -3.251 1.00 0.00 C ATOM 834 C ALA A 57 -3.697 -0.109 -3.276 1.00 0.00 C ATOM 835 O ALA A 57 -3.339 0.902 -3.881 1.00 0.00 O ATOM 836 CB ALA A 57 -1.808 -1.288 -2.137 1.00 0.00 C ATOM 0 H ALA A 57 -1.869 -0.729 -4.995 1.00 0.00 H new ATOM 0 HA ALA A 57 -3.496 -2.220 -3.061 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -2.313 -1.129 -1.184 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -1.242 -2.218 -2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.129 -0.458 -2.331 1.00 0.00 H new ATOM 842 N PRO A 58 -4.856 -0.167 -2.603 1.00 0.00 N ATOM 843 CA PRO A 58 -5.788 0.963 -2.533 1.00 0.00 C ATOM 844 C PRO A 58 -5.243 2.112 -1.691 1.00 0.00 C ATOM 845 O PRO A 58 -5.150 2.009 -0.469 1.00 0.00 O ATOM 846 CB PRO A 58 -7.029 0.358 -1.873 1.00 0.00 C ATOM 847 CG PRO A 58 -6.515 -0.796 -1.084 1.00 0.00 C ATOM 848 CD PRO A 58 -5.346 -1.339 -1.858 1.00 0.00 C ATOM 0 HA PRO A 58 -5.979 1.396 -3.515 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -7.530 1.084 -1.232 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -7.756 0.035 -2.618 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -6.210 -0.481 -0.086 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -7.286 -1.556 -0.957 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -4.580 -1.744 -1.197 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -5.647 -2.144 -2.528 1.00 0.00 H new ATOM 856 N ALA A 59 -4.885 3.207 -2.354 1.00 0.00 N ATOM 857 CA ALA A 59 -4.352 4.377 -1.666 1.00 0.00 C ATOM 858 C ALA A 59 -5.350 4.916 -0.647 1.00 0.00 C ATOM 859 O ALA A 59 -5.005 5.742 0.197 1.00 0.00 O ATOM 860 CB ALA A 59 -3.985 5.458 -2.671 1.00 0.00 C ATOM 0 H ALA A 59 -4.954 3.308 -3.367 1.00 0.00 H new ATOM 0 HA ALA A 59 -3.453 4.075 -1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -3.588 6.326 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -3.231 5.075 -3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -4.873 5.749 -3.233 1.00 0.00 H new ATOM 866 N ASN A 60 -6.590 4.444 -0.733 1.00 0.00 N ATOM 867 CA ASN A 60 -7.639 4.881 0.182 1.00 0.00 C ATOM 868 C ASN A 60 -7.511 4.179 1.531 1.00 0.00 C ATOM 869 O ASN A 60 -8.011 4.666 2.545 1.00 0.00 O ATOM 870 CB ASN A 60 -9.017 4.604 -0.421 1.00 0.00 C ATOM 871 CG ASN A 60 -10.132 4.745 0.597 1.00 0.00 C ATOM 872 OD1 ASN A 60 -10.043 5.549 1.525 1.00 0.00 O ATOM 873 ND2 ASN A 60 -11.190 3.959 0.429 1.00 0.00 N ATOM 0 H ASN A 60 -6.893 3.760 -1.426 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.527 5.954 0.339 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -9.194 5.292 -1.247 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.033 3.596 -0.836 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -11.971 4.008 1.084 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -11.222 3.307 -0.355 1.00 0.00 H new ATOM 880 N ARG A 61 -6.838 3.033 1.534 1.00 0.00 N ATOM 881 CA ARG A 61 -6.645 2.264 2.758 1.00 0.00 C ATOM 882 C ARG A 61 -5.194 2.339 3.223 1.00 0.00 C ATOM 883 O ARG A 61 -4.811 1.698 4.203 1.00 0.00 O ATOM 884 CB ARG A 61 -7.047 0.805 2.537 1.00 0.00 C ATOM 885 CG ARG A 61 -8.470 0.635 2.031 1.00 0.00 C ATOM 886 CD ARG A 61 -8.883 -0.828 2.012 1.00 0.00 C ATOM 887 NE ARG A 61 -10.318 -0.995 2.226 1.00 0.00 N ATOM 888 CZ ARG A 61 -10.927 -2.175 2.242 1.00 0.00 C ATOM 889 NH1 ARG A 61 -10.229 -3.287 2.058 1.00 0.00 N ATOM 890 NH2 ARG A 61 -12.237 -2.245 2.442 1.00 0.00 N ATOM 0 H ARG A 61 -6.417 2.617 0.703 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.279 2.695 3.533 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.360 0.352 1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -6.936 0.261 3.475 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.153 1.199 2.666 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -8.552 1.051 1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.605 -1.271 1.055 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.336 -1.369 2.784 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.884 -0.159 2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.222 -3.237 1.904 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.699 -4.192 2.071 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -12.778 -1.392 2.584 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -12.703 -3.152 2.454 1.00 0.00 H new ATOM 904 N LEU A 62 -4.390 3.125 2.515 1.00 0.00 N ATOM 905 CA LEU A 62 -2.980 3.283 2.854 1.00 0.00 C ATOM 906 C LEU A 62 -2.734 4.619 3.549 1.00 0.00 C ATOM 907 O LEU A 62 -3.435 5.598 3.297 1.00 0.00 O ATOM 908 CB LEU A 62 -2.118 3.183 1.595 1.00 0.00 C ATOM 909 CG LEU A 62 -1.721 1.771 1.163 1.00 0.00 C ATOM 910 CD1 LEU A 62 -1.000 1.051 2.292 1.00 0.00 C ATOM 911 CD2 LEU A 62 -2.946 0.984 0.723 1.00 0.00 C ATOM 0 H LEU A 62 -4.691 3.663 1.702 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.704 2.482 3.539 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.655 3.655 0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.208 3.762 1.755 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.040 1.849 0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.725 0.048 1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.100 1.605 2.561 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.657 0.984 3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.645 -0.018 0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.651 0.915 1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.421 1.490 -0.117 1.00 0.00 H new ATOM 923 N GLN A 63 -1.733 4.650 4.422 1.00 0.00 N ATOM 924 CA GLN A 63 -1.393 5.866 5.151 1.00 0.00 C ATOM 925 C GLN A 63 0.052 6.275 4.886 1.00 0.00 C ATOM 926 O GLN A 63 0.984 5.683 5.431 1.00 0.00 O ATOM 927 CB GLN A 63 -1.612 5.664 6.652 1.00 0.00 C ATOM 928 CG GLN A 63 -1.167 6.847 7.496 1.00 0.00 C ATOM 929 CD GLN A 63 -1.279 6.578 8.984 1.00 0.00 C ATOM 930 OE1 GLN A 63 -2.367 6.639 9.557 1.00 0.00 O ATOM 931 NE2 GLN A 63 -0.152 6.277 9.618 1.00 0.00 N ATOM 0 H GLN A 63 -1.143 3.847 4.642 1.00 0.00 H new ATOM 0 HA GLN A 63 -2.047 6.664 4.800 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -2.670 5.476 6.834 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -1.070 4.775 6.973 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -0.134 7.094 7.252 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -1.771 7.718 7.242 1.00 0.00 H new ATOM 0 HE21 GLN A 63 0.728 6.238 9.103 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -0.166 6.085 10.620 1.00 0.00 H new ATOM 940 N ILE A 64 0.230 7.288 4.046 1.00 0.00 N ATOM 941 CA ILE A 64 1.562 7.776 3.710 1.00 0.00 C ATOM 942 C ILE A 64 2.238 8.409 4.921 1.00 0.00 C ATOM 943 O ILE A 64 1.739 9.383 5.486 1.00 0.00 O ATOM 944 CB ILE A 64 1.512 8.807 2.567 1.00 0.00 C ATOM 945 CG1 ILE A 64 0.781 8.224 1.356 1.00 0.00 C ATOM 946 CG2 ILE A 64 2.919 9.242 2.184 1.00 0.00 C ATOM 947 CD1 ILE A 64 1.311 6.874 0.923 1.00 0.00 C ATOM 0 H ILE A 64 -0.531 7.787 3.585 1.00 0.00 H new ATOM 0 HA ILE A 64 2.141 6.912 3.384 1.00 0.00 H new ATOM 0 HB ILE A 64 0.963 9.683 2.912 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -0.279 8.131 1.592 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.862 8.922 0.522 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.867 9.971 1.375 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.408 9.693 3.047 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.491 8.375 1.855 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.746 6.521 0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.364 6.965 0.655 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.205 6.162 1.741 1.00 0.00 H new ATOM 959 N LEU A 65 3.378 7.851 5.315 1.00 0.00 N ATOM 960 CA LEU A 65 4.125 8.362 6.459 1.00 0.00 C ATOM 961 C LEU A 65 5.018 9.528 6.049 1.00 0.00 C ATOM 962 O LEU A 65 5.318 9.708 4.869 1.00 0.00 O ATOM 963 CB LEU A 65 4.972 7.249 7.078 1.00 0.00 C ATOM 964 CG LEU A 65 4.201 6.054 7.643 1.00 0.00 C ATOM 965 CD1 LEU A 65 5.096 4.827 7.712 1.00 0.00 C ATOM 966 CD2 LEU A 65 3.638 6.385 9.017 1.00 0.00 C ATOM 0 H LEU A 65 3.805 7.045 4.859 1.00 0.00 H new ATOM 0 HA LEU A 65 3.409 8.720 7.199 1.00 0.00 H new ATOM 0 HB2 LEU A 65 5.665 6.883 6.321 1.00 0.00 H new ATOM 0 HB3 LEU A 65 5.573 7.680 7.879 1.00 0.00 H new ATOM 0 HG LEU A 65 3.368 5.833 6.975 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.531 3.987 8.116 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.450 4.578 6.712 1.00 0.00 H new ATOM 0 HD13 LEU A 65 5.949 5.035 8.358 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.093 5.524 9.404 1.00 0.00 H new ATOM 0 HD22 LEU A 65 4.455 6.632 9.695 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.962 7.237 8.938 1.00 0.00 H new