USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 435 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 18 THR OG1 : rot 24:sc= 1.14 USER MOD Set 1.2: A 19 ASN : amide:sc= -0.348 X(o=0.79,f=1) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot -26:sc= -2.42! USER MOD Single : A 11 THR OG1 : rot 141:sc= 2.2 USER MOD Single : A 15 TYR OH : rot 118:sc= 0.148 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.296 USER MOD Single : A 32 HIS : no HE2:sc= 1.04 K(o=1,f=-3.2!) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0293 USER MOD Single : A 36 LYS NZ :NH3+ -168:sc= 1.2 (180deg=1.04) USER MOD Single : A 38 THR OG1 : rot -109:sc= 1.19 USER MOD Single : A 45 LYS NZ :NH3+ -125:sc= 1.22 (180deg=-0.672) USER MOD Single : A 49 ASN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 51 LYS NZ :NH3+ -158:sc= 0.606 (180deg=0.357) USER MOD Single : A 58 ASN : amide:sc= -0.0101 X(o=-0.01,f=-0.014) USER MOD Single : A 62 GLN : amide:sc= 1.15 K(o=1.1,f=-1.2) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 7 -10.214 2.893 -2.907 1.00 0.00 N ATOM 77 CA GLU A 7 -9.655 3.131 -1.602 1.00 0.00 C ATOM 78 C GLU A 7 -8.227 3.614 -1.817 1.00 0.00 C ATOM 79 O GLU A 7 -7.463 2.986 -2.553 1.00 0.00 O ATOM 80 CB GLU A 7 -9.706 1.861 -0.682 1.00 0.00 C ATOM 81 CG GLU A 7 -11.126 1.378 -0.328 1.00 0.00 C ATOM 82 CD GLU A 7 -11.178 0.266 0.746 1.00 0.00 C ATOM 83 OE1 GLU A 7 -11.043 0.582 1.953 1.00 0.00 O ATOM 84 OE2 GLU A 7 -11.436 -0.919 0.421 1.00 0.00 O ATOM 0 HA GLU A 7 -10.245 3.881 -1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.174 1.049 -1.177 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.170 2.077 0.242 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.709 2.230 0.021 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.608 1.012 -1.235 1.00 0.00 H new ATOM 91 N TYR A 8 -7.889 4.761 -1.281 1.00 0.00 N ATOM 92 CA TYR A 8 -6.546 5.275 -1.447 1.00 0.00 C ATOM 93 C TYR A 8 -5.880 5.298 -0.106 1.00 0.00 C ATOM 94 O TYR A 8 -6.496 5.696 0.895 1.00 0.00 O ATOM 95 CB TYR A 8 -6.508 6.706 -1.979 1.00 0.00 C ATOM 96 CG TYR A 8 -7.312 7.023 -3.221 1.00 0.00 C ATOM 97 CD1 TYR A 8 -8.670 7.275 -3.142 1.00 0.00 C ATOM 98 CD2 TYR A 8 -6.698 7.141 -4.458 1.00 0.00 C ATOM 99 CE1 TYR A 8 -9.397 7.635 -4.251 1.00 0.00 C ATOM 100 CE2 TYR A 8 -7.420 7.489 -5.581 1.00 0.00 C ATOM 101 CZ TYR A 8 -8.771 7.738 -5.468 1.00 0.00 C ATOM 102 OH TYR A 8 -9.493 8.127 -6.570 1.00 0.00 O ATOM 0 H TYR A 8 -8.514 5.352 -0.732 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.048 4.625 -2.167 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.849 7.368 -1.183 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.467 6.960 -2.181 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -9.169 7.187 -2.188 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.637 6.958 -4.544 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.455 7.836 -4.165 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -6.931 7.566 -6.541 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.905 8.152 -7.354 1.00 0.00 H new ATOM 112 N CYS A 9 -4.656 4.926 -0.078 1.00 0.00 N ATOM 113 CA CYS A 9 -3.911 4.934 1.131 1.00 0.00 C ATOM 114 C CYS A 9 -2.672 5.806 0.971 1.00 0.00 C ATOM 115 O CYS A 9 -1.986 5.742 -0.047 1.00 0.00 O ATOM 116 CB CYS A 9 -3.584 3.499 1.567 1.00 0.00 C ATOM 117 SG CYS A 9 -2.856 2.460 0.276 1.00 0.00 S ATOM 0 H CYS A 9 -4.136 4.605 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.508 5.372 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.897 3.539 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.499 3.025 1.922 1.00 0.00 H new ATOM 0 HG CYS A 9 -3.229 2.893 -0.891 1.00 0.00 H new ATOM 123 N ARG A 10 -2.434 6.656 1.937 1.00 0.00 N ATOM 124 CA ARG A 10 -1.303 7.557 1.906 1.00 0.00 C ATOM 125 C ARG A 10 -0.203 6.987 2.762 1.00 0.00 C ATOM 126 O ARG A 10 -0.464 6.513 3.867 1.00 0.00 O ATOM 127 CB ARG A 10 -1.688 8.941 2.430 1.00 0.00 C ATOM 128 CG ARG A 10 -0.532 9.941 2.430 1.00 0.00 C ATOM 129 CD ARG A 10 -0.925 11.243 3.092 1.00 0.00 C ATOM 130 NE ARG A 10 -1.979 11.954 2.367 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.988 12.613 2.951 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.073 12.668 4.284 1.00 0.00 N ATOM 133 NH2 ARG A 10 -3.876 13.252 2.202 1.00 0.00 N ATOM 0 H ARG A 10 -3.017 6.746 2.769 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.968 7.664 0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.500 9.338 1.821 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.071 8.842 3.446 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.323 9.510 2.951 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.216 10.134 1.405 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.263 11.041 4.108 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.047 11.885 3.170 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.943 11.947 1.348 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.368 12.207 4.859 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.843 13.171 4.726 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.789 13.240 1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.646 13.755 2.642 1.00 0.00 H new ATOM 147 N THR A 11 0.997 7.017 2.267 1.00 0.00 N ATOM 148 CA THR A 11 2.111 6.485 2.988 1.00 0.00 C ATOM 149 C THR A 11 2.621 7.483 4.031 1.00 0.00 C ATOM 150 O THR A 11 2.850 8.669 3.732 1.00 0.00 O ATOM 151 CB THR A 11 3.227 6.059 2.022 1.00 0.00 C ATOM 152 OG1 THR A 11 3.664 7.180 1.246 1.00 0.00 O ATOM 153 CG2 THR A 11 2.699 5.002 1.079 1.00 0.00 C ATOM 0 H THR A 11 1.230 7.410 1.355 1.00 0.00 H new ATOM 0 HA THR A 11 1.778 5.597 3.525 1.00 0.00 H new ATOM 0 HB THR A 11 4.062 5.668 2.604 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.637 7.140 1.132 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.490 4.699 0.393 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.365 4.137 1.652 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.861 5.407 0.511 1.00 0.00 H new ATOM 161 N LEU A 12 2.768 7.011 5.243 1.00 0.00 N ATOM 162 CA LEU A 12 3.206 7.829 6.357 1.00 0.00 C ATOM 163 C LEU A 12 4.695 7.638 6.573 1.00 0.00 C ATOM 164 O LEU A 12 5.347 8.416 7.273 1.00 0.00 O ATOM 165 CB LEU A 12 2.462 7.415 7.629 1.00 0.00 C ATOM 166 CG LEU A 12 0.937 7.436 7.571 1.00 0.00 C ATOM 167 CD1 LEU A 12 0.359 6.983 8.900 1.00 0.00 C ATOM 168 CD2 LEU A 12 0.429 8.824 7.208 1.00 0.00 C ATOM 0 H LEU A 12 2.586 6.039 5.492 1.00 0.00 H new ATOM 0 HA LEU A 12 2.995 8.875 6.134 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.778 6.406 7.895 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.780 8.072 8.438 1.00 0.00 H new ATOM 0 HG LEU A 12 0.609 6.745 6.794 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.730 7.001 8.849 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.695 5.969 9.116 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.696 7.653 9.691 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.660 8.815 7.173 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.762 9.541 7.959 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.821 9.111 6.233 1.00 0.00 H new ATOM 180 N PHE A 13 5.212 6.583 5.999 1.00 0.00 N ATOM 181 CA PHE A 13 6.608 6.229 6.112 1.00 0.00 C ATOM 182 C PHE A 13 7.043 5.668 4.778 1.00 0.00 C ATOM 183 O PHE A 13 6.199 5.183 4.024 1.00 0.00 O ATOM 184 CB PHE A 13 6.808 5.129 7.188 1.00 0.00 C ATOM 185 CG PHE A 13 6.373 5.478 8.585 1.00 0.00 C ATOM 186 CD1 PHE A 13 7.252 6.066 9.471 1.00 0.00 C ATOM 187 CD2 PHE A 13 5.086 5.204 9.013 1.00 0.00 C ATOM 188 CE1 PHE A 13 6.860 6.378 10.752 1.00 0.00 C ATOM 189 CE2 PHE A 13 4.686 5.514 10.292 1.00 0.00 C ATOM 190 CZ PHE A 13 5.576 6.102 11.163 1.00 0.00 C ATOM 0 H PHE A 13 4.669 5.934 5.430 1.00 0.00 H new ATOM 0 HA PHE A 13 7.187 7.109 6.394 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.264 4.239 6.872 1.00 0.00 H new ATOM 0 HB3 PHE A 13 7.865 4.864 7.215 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.261 6.284 9.155 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.386 4.740 8.334 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.559 6.839 11.434 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.678 5.297 10.612 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.266 6.346 12.168 1.00 0.00 H new ATOM 200 N PRO A 14 8.326 5.769 4.434 1.00 0.00 N ATOM 201 CA PRO A 14 8.853 5.130 3.246 1.00 0.00 C ATOM 202 C PRO A 14 9.154 3.652 3.532 1.00 0.00 C ATOM 203 O PRO A 14 9.629 3.301 4.625 1.00 0.00 O ATOM 204 CB PRO A 14 10.143 5.904 2.966 1.00 0.00 C ATOM 205 CG PRO A 14 10.594 6.410 4.296 1.00 0.00 C ATOM 206 CD PRO A 14 9.365 6.538 5.161 1.00 0.00 C ATOM 0 HA PRO A 14 8.162 5.146 2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.897 5.261 2.513 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.966 6.725 2.272 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.312 5.724 4.746 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.094 7.373 4.193 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.536 6.132 6.158 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.074 7.581 5.287 1.00 0.00 H new ATOM 214 N TYR A 15 8.909 2.799 2.582 1.00 0.00 N ATOM 215 CA TYR A 15 9.117 1.391 2.798 1.00 0.00 C ATOM 216 C TYR A 15 9.994 0.821 1.728 1.00 0.00 C ATOM 217 O TYR A 15 9.762 1.042 0.540 1.00 0.00 O ATOM 218 CB TYR A 15 7.792 0.631 2.866 1.00 0.00 C ATOM 219 CG TYR A 15 7.941 -0.843 3.166 1.00 0.00 C ATOM 220 CD1 TYR A 15 8.390 -1.258 4.404 1.00 0.00 C ATOM 221 CD2 TYR A 15 7.641 -1.815 2.216 1.00 0.00 C ATOM 222 CE1 TYR A 15 8.537 -2.588 4.701 1.00 0.00 C ATOM 223 CE2 TYR A 15 7.786 -3.160 2.506 1.00 0.00 C ATOM 224 CZ TYR A 15 8.236 -3.537 3.755 1.00 0.00 C ATOM 225 OH TYR A 15 8.379 -4.875 4.062 1.00 0.00 O ATOM 0 H TYR A 15 8.567 3.048 1.654 1.00 0.00 H new ATOM 0 HA TYR A 15 9.615 1.274 3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 15 7.164 1.085 3.632 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.270 0.747 1.916 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.630 -0.519 5.154 1.00 0.00 H new ATOM 0 HD2 TYR A 15 7.290 -1.515 1.239 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.889 -2.889 5.677 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.550 -3.907 1.763 1.00 0.00 H new ATOM 0 HH TYR A 15 7.507 -5.319 4.004 1.00 0.00 H new ATOM 235 N THR A 16 10.988 0.107 2.149 1.00 0.00 N ATOM 236 CA THR A 16 11.899 -0.523 1.271 1.00 0.00 C ATOM 237 C THR A 16 11.530 -1.997 1.140 1.00 0.00 C ATOM 238 O THR A 16 11.582 -2.745 2.127 1.00 0.00 O ATOM 239 CB THR A 16 13.334 -0.380 1.823 1.00 0.00 C ATOM 240 OG1 THR A 16 13.620 1.021 2.045 1.00 0.00 O ATOM 241 CG2 THR A 16 14.349 -0.953 0.849 1.00 0.00 C ATOM 0 H THR A 16 11.187 -0.053 3.137 1.00 0.00 H new ATOM 0 HA THR A 16 11.852 -0.052 0.289 1.00 0.00 H new ATOM 0 HB THR A 16 13.404 -0.932 2.760 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.529 1.117 2.397 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.352 -0.840 1.261 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.140 -2.010 0.686 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.284 -0.420 -0.100 1.00 0.00 H new ATOM 249 N GLY A 17 11.103 -2.397 -0.036 1.00 0.00 N ATOM 250 CA GLY A 17 10.799 -3.773 -0.262 1.00 0.00 C ATOM 251 C GLY A 17 12.069 -4.553 -0.463 1.00 0.00 C ATOM 252 O GLY A 17 13.030 -4.031 -1.054 1.00 0.00 O ATOM 0 H GLY A 17 10.962 -1.786 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.245 -4.176 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.158 -3.873 -1.138 1.00 0.00 H new ATOM 256 N THR A 18 12.089 -5.772 -0.007 1.00 0.00 N ATOM 257 CA THR A 18 13.267 -6.590 -0.110 1.00 0.00 C ATOM 258 C THR A 18 13.192 -7.384 -1.382 1.00 0.00 C ATOM 259 O THR A 18 14.182 -7.591 -2.080 1.00 0.00 O ATOM 260 CB THR A 18 13.434 -7.512 1.133 1.00 0.00 C ATOM 261 OG1 THR A 18 12.165 -8.102 1.524 1.00 0.00 O ATOM 262 CG2 THR A 18 14.008 -6.737 2.305 1.00 0.00 C ATOM 0 H THR A 18 11.295 -6.227 0.444 1.00 0.00 H new ATOM 0 HA THR A 18 14.149 -5.951 -0.137 1.00 0.00 H new ATOM 0 HB THR A 18 14.123 -8.309 0.855 1.00 0.00 H new ATOM 0 HG1 THR A 18 11.562 -8.122 0.752 1.00 0.00 H new ATOM 0 HG21 THR A 18 14.116 -7.401 3.162 1.00 0.00 H new ATOM 0 HG22 THR A 18 14.984 -6.335 2.032 1.00 0.00 H new ATOM 0 HG23 THR A 18 13.337 -5.918 2.563 1.00 0.00 H new ATOM 270 N ASN A 19 11.996 -7.765 -1.700 1.00 0.00 N ATOM 271 CA ASN A 19 11.697 -8.476 -2.888 1.00 0.00 C ATOM 272 C ASN A 19 10.990 -7.537 -3.816 1.00 0.00 C ATOM 273 O ASN A 19 10.754 -6.370 -3.470 1.00 0.00 O ATOM 274 CB ASN A 19 10.759 -9.645 -2.601 1.00 0.00 C ATOM 275 CG ASN A 19 11.273 -10.622 -1.584 1.00 0.00 C ATOM 276 OD1 ASN A 19 12.018 -11.530 -1.906 1.00 0.00 O ATOM 277 ND2 ASN A 19 10.829 -10.484 -0.371 1.00 0.00 N ATOM 0 H ASN A 19 11.179 -7.581 -1.117 1.00 0.00 H new ATOM 0 HA ASN A 19 12.622 -8.859 -3.318 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.803 -9.251 -2.256 1.00 0.00 H new ATOM 0 HB3 ASN A 19 10.567 -10.177 -3.533 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.103 -11.150 0.351 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.206 -9.710 -0.141 1.00 0.00 H new ATOM 284 N GLU A 20 10.616 -8.024 -4.963 1.00 0.00 N ATOM 285 CA GLU A 20 9.854 -7.242 -5.911 1.00 0.00 C ATOM 286 C GLU A 20 8.358 -7.511 -5.710 1.00 0.00 C ATOM 287 O GLU A 20 7.496 -7.047 -6.481 1.00 0.00 O ATOM 288 CB GLU A 20 10.293 -7.552 -7.343 1.00 0.00 C ATOM 289 CG GLU A 20 10.137 -9.004 -7.756 1.00 0.00 C ATOM 290 CD GLU A 20 10.578 -9.243 -9.170 1.00 0.00 C ATOM 291 OE1 GLU A 20 9.847 -8.855 -10.102 1.00 0.00 O ATOM 292 OE2 GLU A 20 11.669 -9.811 -9.383 1.00 0.00 O ATOM 0 H GLU A 20 10.827 -8.972 -5.274 1.00 0.00 H new ATOM 0 HA GLU A 20 10.041 -6.182 -5.739 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.716 -6.930 -8.028 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.339 -7.267 -7.457 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.719 -9.635 -7.084 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.094 -9.300 -7.648 1.00 0.00 H new ATOM 299 N ASP A 21 8.060 -8.233 -4.644 1.00 0.00 N ATOM 300 CA ASP A 21 6.696 -8.564 -4.289 1.00 0.00 C ATOM 301 C ASP A 21 6.186 -7.497 -3.371 1.00 0.00 C ATOM 302 O ASP A 21 5.009 -7.151 -3.376 1.00 0.00 O ATOM 303 CB ASP A 21 6.625 -9.936 -3.628 1.00 0.00 C ATOM 304 CG ASP A 21 5.220 -10.338 -3.251 1.00 0.00 C ATOM 305 OD1 ASP A 21 4.367 -10.488 -4.159 1.00 0.00 O ATOM 306 OD2 ASP A 21 4.956 -10.573 -2.059 1.00 0.00 O ATOM 0 H ASP A 21 8.759 -8.605 -4.001 1.00 0.00 H new ATOM 0 HA ASP A 21 6.076 -8.610 -5.184 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.041 -10.682 -4.306 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.249 -9.935 -2.734 1.00 0.00 H new ATOM 311 N GLU A 22 7.096 -6.957 -2.592 1.00 0.00 N ATOM 312 CA GLU A 22 6.796 -5.829 -1.781 1.00 0.00 C ATOM 313 C GLU A 22 6.774 -4.599 -2.647 1.00 0.00 C ATOM 314 O GLU A 22 7.396 -4.563 -3.721 1.00 0.00 O ATOM 315 CB GLU A 22 7.815 -5.606 -0.671 1.00 0.00 C ATOM 316 CG GLU A 22 7.923 -6.688 0.370 1.00 0.00 C ATOM 317 CD GLU A 22 8.837 -7.792 -0.057 1.00 0.00 C ATOM 318 OE1 GLU A 22 10.057 -7.642 0.121 1.00 0.00 O ATOM 319 OE2 GLU A 22 8.379 -8.807 -0.584 1.00 0.00 O ATOM 0 H GLU A 22 8.055 -7.295 -2.512 1.00 0.00 H new ATOM 0 HA GLU A 22 5.829 -6.019 -1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 22 8.795 -5.475 -1.129 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.571 -4.671 -0.167 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.287 -6.257 1.303 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.933 -7.096 0.572 1.00 0.00 H new ATOM 326 N LEU A 23 6.085 -3.613 -2.209 1.00 0.00 N ATOM 327 CA LEU A 23 6.015 -2.387 -2.935 1.00 0.00 C ATOM 328 C LEU A 23 6.941 -1.397 -2.242 1.00 0.00 C ATOM 329 O LEU A 23 6.738 -1.060 -1.076 1.00 0.00 O ATOM 330 CB LEU A 23 4.557 -1.879 -2.958 1.00 0.00 C ATOM 331 CG LEU A 23 4.135 -0.918 -4.100 1.00 0.00 C ATOM 332 CD1 LEU A 23 2.660 -0.589 -3.985 1.00 0.00 C ATOM 333 CD2 LEU A 23 4.947 0.367 -4.116 1.00 0.00 C ATOM 0 H LEU A 23 5.552 -3.625 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 23 6.328 -2.518 -3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.902 -2.749 -2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.365 -1.375 -2.011 1.00 0.00 H new ATOM 0 HG LEU A 23 4.331 -1.436 -5.039 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.374 0.086 -4.791 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.076 -1.507 -4.056 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.468 -0.110 -3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.609 1.001 -4.935 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.814 0.893 -3.171 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.002 0.129 -4.253 1.00 0.00 H new ATOM 345 N THR A 24 7.973 -0.990 -2.924 1.00 0.00 N ATOM 346 CA THR A 24 8.887 -0.018 -2.387 1.00 0.00 C ATOM 347 C THR A 24 8.311 1.373 -2.640 1.00 0.00 C ATOM 348 O THR A 24 8.059 1.753 -3.788 1.00 0.00 O ATOM 349 CB THR A 24 10.266 -0.160 -3.072 1.00 0.00 C ATOM 350 OG1 THR A 24 10.746 -1.511 -2.904 1.00 0.00 O ATOM 351 CG2 THR A 24 11.283 0.817 -2.495 1.00 0.00 C ATOM 0 H THR A 24 8.205 -1.318 -3.861 1.00 0.00 H new ATOM 0 HA THR A 24 9.019 -0.174 -1.316 1.00 0.00 H new ATOM 0 HB THR A 24 10.144 0.069 -4.131 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.619 -1.604 -3.339 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.240 0.688 -3.001 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.930 1.838 -2.641 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.408 0.625 -1.429 1.00 0.00 H new ATOM 359 N PHE A 25 8.073 2.108 -1.587 1.00 0.00 N ATOM 360 CA PHE A 25 7.487 3.411 -1.715 1.00 0.00 C ATOM 361 C PHE A 25 8.177 4.462 -0.881 1.00 0.00 C ATOM 362 O PHE A 25 8.915 4.156 0.067 1.00 0.00 O ATOM 363 CB PHE A 25 5.969 3.397 -1.457 1.00 0.00 C ATOM 364 CG PHE A 25 5.519 2.759 -0.168 1.00 0.00 C ATOM 365 CD1 PHE A 25 5.683 3.397 1.049 1.00 0.00 C ATOM 366 CD2 PHE A 25 4.893 1.530 -0.188 1.00 0.00 C ATOM 367 CE1 PHE A 25 5.226 2.818 2.213 1.00 0.00 C ATOM 368 CE2 PHE A 25 4.443 0.949 0.969 1.00 0.00 C ATOM 369 CZ PHE A 25 4.607 1.590 2.172 1.00 0.00 C ATOM 0 H PHE A 25 8.277 1.824 -0.629 1.00 0.00 H new ATOM 0 HA PHE A 25 7.641 3.695 -2.756 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.609 4.426 -1.474 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.486 2.877 -2.284 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.174 4.358 1.087 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.755 1.018 -1.129 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.354 3.328 3.157 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.958 -0.015 0.934 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.251 1.132 3.083 1.00 0.00 H new ATOM 379 N ARG A 26 7.928 5.686 -1.242 1.00 0.00 N ATOM 380 CA ARG A 26 8.412 6.840 -0.568 1.00 0.00 C ATOM 381 C ARG A 26 7.295 7.324 0.386 1.00 0.00 C ATOM 382 O ARG A 26 6.173 6.804 0.343 1.00 0.00 O ATOM 383 CB ARG A 26 8.720 7.869 -1.660 1.00 0.00 C ATOM 384 CG ARG A 26 9.250 9.197 -1.210 1.00 0.00 C ATOM 385 CD ARG A 26 9.511 10.097 -2.410 1.00 0.00 C ATOM 386 NE ARG A 26 8.312 10.232 -3.250 1.00 0.00 N ATOM 387 CZ ARG A 26 8.266 10.773 -4.465 1.00 0.00 C ATOM 388 NH1 ARG A 26 9.342 11.348 -4.995 1.00 0.00 N ATOM 389 NH2 ARG A 26 7.124 10.759 -5.129 1.00 0.00 N ATOM 0 H ARG A 26 7.354 5.910 -2.054 1.00 0.00 H new ATOM 0 HA ARG A 26 9.308 6.660 0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.444 7.429 -2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.807 8.043 -2.229 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.535 9.673 -0.539 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.172 9.056 -0.646 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.829 11.081 -2.066 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.328 9.687 -3.003 1.00 0.00 H new ATOM 0 HE ARG A 26 7.435 9.879 -2.867 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.216 11.378 -4.469 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.294 11.759 -5.927 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.295 10.338 -4.709 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.071 11.169 -6.061 1.00 0.00 H new ATOM 403 N GLU A 27 7.599 8.250 1.244 1.00 0.00 N ATOM 404 CA GLU A 27 6.620 8.813 2.150 1.00 0.00 C ATOM 405 C GLU A 27 5.841 9.905 1.420 1.00 0.00 C ATOM 406 O GLU A 27 6.439 10.701 0.681 1.00 0.00 O ATOM 407 CB GLU A 27 7.343 9.412 3.341 1.00 0.00 C ATOM 408 CG GLU A 27 6.449 9.945 4.436 1.00 0.00 C ATOM 409 CD GLU A 27 7.246 10.595 5.523 1.00 0.00 C ATOM 410 OE1 GLU A 27 8.254 10.021 5.952 1.00 0.00 O ATOM 411 OE2 GLU A 27 6.905 11.719 5.944 1.00 0.00 O ATOM 0 H GLU A 27 8.535 8.644 1.343 1.00 0.00 H new ATOM 0 HA GLU A 27 5.931 8.040 2.491 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.999 8.653 3.767 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.981 10.222 2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.747 10.666 4.016 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.857 9.130 4.854 1.00 0.00 H new ATOM 418 N GLY A 28 4.537 9.932 1.603 1.00 0.00 N ATOM 419 CA GLY A 28 3.716 10.946 0.974 1.00 0.00 C ATOM 420 C GLY A 28 3.186 10.508 -0.368 1.00 0.00 C ATOM 421 O GLY A 28 2.902 11.332 -1.235 1.00 0.00 O ATOM 0 H GLY A 28 4.024 9.266 2.180 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.880 11.190 1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.301 11.857 0.850 1.00 0.00 H new ATOM 425 N GLU A 29 3.058 9.222 -0.542 1.00 0.00 N ATOM 426 CA GLU A 29 2.562 8.668 -1.777 1.00 0.00 C ATOM 427 C GLU A 29 1.126 8.253 -1.591 1.00 0.00 C ATOM 428 O GLU A 29 0.722 7.874 -0.481 1.00 0.00 O ATOM 429 CB GLU A 29 3.375 7.435 -2.175 1.00 0.00 C ATOM 430 CG GLU A 29 4.858 7.682 -2.343 1.00 0.00 C ATOM 431 CD GLU A 29 5.182 8.652 -3.437 1.00 0.00 C ATOM 432 OE1 GLU A 29 5.285 8.234 -4.601 1.00 0.00 O ATOM 433 OE2 GLU A 29 5.375 9.846 -3.156 1.00 0.00 O ATOM 0 H GLU A 29 3.294 8.526 0.166 1.00 0.00 H new ATOM 0 HA GLU A 29 2.646 9.424 -2.558 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.233 6.663 -1.419 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.978 7.041 -3.111 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.264 8.057 -1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.355 6.734 -2.550 1.00 0.00 H new ATOM 440 N ILE A 30 0.363 8.333 -2.640 1.00 0.00 N ATOM 441 CA ILE A 30 -0.997 7.886 -2.632 1.00 0.00 C ATOM 442 C ILE A 30 -1.051 6.578 -3.392 1.00 0.00 C ATOM 443 O ILE A 30 -0.806 6.534 -4.598 1.00 0.00 O ATOM 444 CB ILE A 30 -1.965 8.917 -3.280 1.00 0.00 C ATOM 445 CG1 ILE A 30 -1.923 10.264 -2.533 1.00 0.00 C ATOM 446 CG2 ILE A 30 -3.393 8.373 -3.312 1.00 0.00 C ATOM 447 CD1 ILE A 30 -2.362 10.196 -1.077 1.00 0.00 C ATOM 0 H ILE A 30 0.671 8.714 -3.534 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.323 7.762 -1.599 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.634 9.085 -4.305 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.907 10.656 -2.574 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.560 10.976 -3.058 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.053 9.110 -3.769 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.419 7.452 -3.895 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.727 8.168 -2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.300 11.189 -0.632 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.390 9.837 -1.023 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.711 9.513 -0.532 1.00 0.00 H new ATOM 459 N ILE A 31 -1.327 5.533 -2.689 1.00 0.00 N ATOM 460 CA ILE A 31 -1.363 4.218 -3.259 1.00 0.00 C ATOM 461 C ILE A 31 -2.803 3.834 -3.501 1.00 0.00 C ATOM 462 O ILE A 31 -3.678 4.082 -2.643 1.00 0.00 O ATOM 463 CB ILE A 31 -0.684 3.166 -2.315 1.00 0.00 C ATOM 464 CG1 ILE A 31 0.790 3.525 -2.082 1.00 0.00 C ATOM 465 CG2 ILE A 31 -0.806 1.742 -2.867 1.00 0.00 C ATOM 466 CD1 ILE A 31 1.531 2.539 -1.197 1.00 0.00 C ATOM 0 H ILE A 31 -1.537 5.562 -1.691 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.809 4.227 -4.198 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.211 3.195 -1.361 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.296 3.585 -3.046 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.846 4.516 -1.631 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.323 1.044 -2.183 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.859 1.480 -2.969 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.323 1.687 -3.843 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.566 2.861 -1.080 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.051 2.496 -0.219 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.509 1.550 -1.656 1.00 0.00 H new ATOM 478 N HIS A 32 -3.055 3.210 -4.624 1.00 0.00 N ATOM 479 CA HIS A 32 -4.384 2.782 -4.962 1.00 0.00 C ATOM 480 C HIS A 32 -4.536 1.416 -4.374 1.00 0.00 C ATOM 481 O HIS A 32 -3.916 0.461 -4.833 1.00 0.00 O ATOM 482 CB HIS A 32 -4.591 2.703 -6.488 1.00 0.00 C ATOM 483 CG HIS A 32 -4.272 3.964 -7.232 1.00 0.00 C ATOM 484 ND1 HIS A 32 -3.405 4.025 -8.301 1.00 0.00 N ATOM 485 CD2 HIS A 32 -4.727 5.225 -7.048 1.00 0.00 C ATOM 486 CE1 HIS A 32 -3.351 5.287 -8.712 1.00 0.00 C ATOM 487 NE2 HIS A 32 -4.140 6.064 -7.987 1.00 0.00 N ATOM 0 H HIS A 32 -2.348 2.987 -5.324 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.117 3.491 -4.578 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.971 1.898 -6.883 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.628 2.433 -6.686 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -2.895 3.240 -8.705 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.434 5.531 -6.291 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.741 5.635 -9.533 1.00 0.00 H new ATOM 495 N LEU A 33 -5.291 1.342 -3.330 1.00 0.00 N ATOM 496 CA LEU A 33 -5.454 0.134 -2.586 1.00 0.00 C ATOM 497 C LEU A 33 -6.224 -0.877 -3.422 1.00 0.00 C ATOM 498 O LEU A 33 -7.333 -0.607 -3.894 1.00 0.00 O ATOM 499 CB LEU A 33 -6.145 0.471 -1.247 1.00 0.00 C ATOM 500 CG LEU A 33 -6.257 -0.615 -0.172 1.00 0.00 C ATOM 501 CD1 LEU A 33 -6.665 0.042 1.129 1.00 0.00 C ATOM 502 CD2 LEU A 33 -7.297 -1.663 -0.544 1.00 0.00 C ATOM 0 H LEU A 33 -5.822 2.131 -2.962 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.492 -0.324 -2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.614 1.315 -0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.155 0.813 -1.475 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.292 -1.114 -0.077 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.750 -0.716 1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.913 0.776 1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.626 0.539 1.000 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.350 -2.418 0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.271 -1.186 -0.655 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.016 -2.137 -1.485 1.00 0.00 H new ATOM 514 N ILE A 34 -5.612 -2.017 -3.625 1.00 0.00 N ATOM 515 CA ILE A 34 -6.195 -3.079 -4.400 1.00 0.00 C ATOM 516 C ILE A 34 -6.849 -4.089 -3.463 1.00 0.00 C ATOM 517 O ILE A 34 -7.969 -4.534 -3.690 1.00 0.00 O ATOM 518 CB ILE A 34 -5.123 -3.777 -5.304 1.00 0.00 C ATOM 519 CG1 ILE A 34 -4.574 -2.798 -6.361 1.00 0.00 C ATOM 520 CG2 ILE A 34 -5.671 -5.026 -5.979 1.00 0.00 C ATOM 521 CD1 ILE A 34 -3.580 -3.424 -7.315 1.00 0.00 C ATOM 0 H ILE A 34 -4.687 -2.234 -3.253 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.952 -2.656 -5.060 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.307 -4.085 -4.650 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.407 -2.392 -6.934 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.098 -1.959 -5.853 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.894 -5.477 -6.596 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.991 -5.739 -5.220 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.521 -4.757 -6.606 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.239 -2.674 -8.029 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.727 -3.805 -6.753 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.057 -4.244 -7.851 1.00 0.00 H new ATOM 533 N SER A 35 -6.155 -4.439 -2.401 1.00 0.00 N ATOM 534 CA SER A 35 -6.669 -5.391 -1.452 1.00 0.00 C ATOM 535 C SER A 35 -6.129 -5.108 -0.055 1.00 0.00 C ATOM 536 O SER A 35 -4.959 -4.758 0.110 1.00 0.00 O ATOM 537 CB SER A 35 -6.279 -6.819 -1.872 1.00 0.00 C ATOM 538 OG SER A 35 -6.764 -7.125 -3.171 1.00 0.00 O ATOM 0 H SER A 35 -5.229 -4.074 -2.177 1.00 0.00 H new ATOM 0 HA SER A 35 -7.755 -5.300 -1.434 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.194 -6.923 -1.853 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.680 -7.534 -1.154 1.00 0.00 H new ATOM 0 HG SER A 35 -6.500 -8.037 -3.412 1.00 0.00 H new ATOM 544 N LYS A 36 -6.993 -5.227 0.936 1.00 0.00 N ATOM 545 CA LYS A 36 -6.594 -5.147 2.334 1.00 0.00 C ATOM 546 C LYS A 36 -6.434 -6.559 2.857 1.00 0.00 C ATOM 547 O LYS A 36 -6.152 -6.794 4.023 1.00 0.00 O ATOM 548 CB LYS A 36 -7.631 -4.355 3.155 1.00 0.00 C ATOM 549 CG LYS A 36 -7.555 -2.859 2.913 1.00 0.00 C ATOM 550 CD LYS A 36 -8.596 -2.048 3.665 1.00 0.00 C ATOM 551 CE LYS A 36 -9.997 -2.382 3.214 1.00 0.00 C ATOM 552 NZ LYS A 36 -10.974 -1.401 3.707 1.00 0.00 N ATOM 0 H LYS A 36 -7.992 -5.382 0.797 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.648 -4.614 2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.632 -4.708 2.906 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.477 -4.555 4.215 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.563 -2.507 3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.666 -2.670 1.845 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.503 -2.238 4.734 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.409 -0.985 3.513 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.031 -2.414 2.125 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.267 -3.376 3.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.937 -1.764 3.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.821 -1.239 4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.857 -0.505 3.192 1.00 0.00 H new ATOM 566 N GLU A 37 -6.578 -7.477 1.939 1.00 0.00 N ATOM 567 CA GLU A 37 -6.521 -8.869 2.175 1.00 0.00 C ATOM 568 C GLU A 37 -5.379 -9.454 1.360 1.00 0.00 C ATOM 569 O GLU A 37 -5.354 -9.318 0.137 1.00 0.00 O ATOM 570 CB GLU A 37 -7.862 -9.483 1.752 1.00 0.00 C ATOM 571 CG GLU A 37 -7.934 -10.983 1.856 1.00 0.00 C ATOM 572 CD GLU A 37 -7.587 -11.472 3.222 1.00 0.00 C ATOM 573 OE1 GLU A 37 -6.406 -11.721 3.481 1.00 0.00 O ATOM 574 OE2 GLU A 37 -8.489 -11.621 4.056 1.00 0.00 O ATOM 0 H GLU A 37 -6.746 -7.247 0.960 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.345 -9.084 3.229 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.652 -9.053 2.367 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.068 -9.195 0.721 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.940 -11.315 1.598 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.255 -11.429 1.129 1.00 0.00 H new ATOM 581 N THR A 38 -4.420 -10.032 2.039 1.00 0.00 N ATOM 582 CA THR A 38 -3.294 -10.677 1.394 1.00 0.00 C ATOM 583 C THR A 38 -3.038 -12.042 2.020 1.00 0.00 C ATOM 584 O THR A 38 -2.133 -12.774 1.615 1.00 0.00 O ATOM 585 CB THR A 38 -2.017 -9.835 1.544 1.00 0.00 C ATOM 586 OG1 THR A 38 -1.806 -9.544 2.931 1.00 0.00 O ATOM 587 CG2 THR A 38 -2.100 -8.544 0.754 1.00 0.00 C ATOM 0 H THR A 38 -4.394 -10.071 3.058 1.00 0.00 H new ATOM 0 HA THR A 38 -3.540 -10.784 0.338 1.00 0.00 H new ATOM 0 HB THR A 38 -1.180 -10.410 1.148 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.985 -8.595 3.097 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.179 -7.977 0.886 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.238 -8.772 -0.303 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.944 -7.953 1.110 1.00 0.00 H new ATOM 595 N GLY A 39 -3.838 -12.383 2.994 1.00 0.00 N ATOM 596 CA GLY A 39 -3.631 -13.597 3.745 1.00 0.00 C ATOM 597 C GLY A 39 -3.000 -13.291 5.084 1.00 0.00 C ATOM 598 O GLY A 39 -3.393 -13.840 6.117 1.00 0.00 O ATOM 0 H GLY A 39 -4.646 -11.834 3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.583 -14.107 3.893 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.991 -14.275 3.181 1.00 0.00 H new ATOM 602 N GLU A 40 -2.049 -12.386 5.068 1.00 0.00 N ATOM 603 CA GLU A 40 -1.356 -11.982 6.265 1.00 0.00 C ATOM 604 C GLU A 40 -1.960 -10.707 6.800 1.00 0.00 C ATOM 605 O GLU A 40 -1.933 -9.661 6.122 1.00 0.00 O ATOM 606 CB GLU A 40 0.128 -11.751 5.991 1.00 0.00 C ATOM 607 CG GLU A 40 0.909 -12.988 5.605 1.00 0.00 C ATOM 608 CD GLU A 40 0.903 -14.037 6.681 1.00 0.00 C ATOM 609 OE1 GLU A 40 1.444 -13.789 7.779 1.00 0.00 O ATOM 610 OE2 GLU A 40 0.405 -15.154 6.442 1.00 0.00 O ATOM 0 H GLU A 40 -1.735 -11.910 4.222 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.458 -12.782 6.998 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.224 -11.016 5.192 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.583 -11.316 6.881 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.488 -13.408 4.691 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.939 -12.708 5.382 1.00 0.00 H new ATOM 617 N ALA A 41 -2.520 -10.783 7.975 1.00 0.00 N ATOM 618 CA ALA A 41 -3.067 -9.621 8.627 1.00 0.00 C ATOM 619 C ALA A 41 -1.924 -8.705 9.009 1.00 0.00 C ATOM 620 O ALA A 41 -1.077 -9.059 9.830 1.00 0.00 O ATOM 621 CB ALA A 41 -3.856 -10.026 9.850 1.00 0.00 C ATOM 0 H ALA A 41 -2.611 -11.648 8.508 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.746 -9.100 7.952 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.263 -9.137 10.331 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.673 -10.684 9.554 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.202 -10.550 10.548 1.00 0.00 H new ATOM 627 N GLY A 42 -1.886 -7.566 8.398 1.00 0.00 N ATOM 628 CA GLY A 42 -0.796 -6.666 8.597 1.00 0.00 C ATOM 629 C GLY A 42 -0.222 -6.238 7.283 1.00 0.00 C ATOM 630 O GLY A 42 0.487 -5.247 7.202 1.00 0.00 O ATOM 0 H GLY A 42 -2.603 -7.234 7.752 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.135 -5.793 9.154 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.024 -7.147 9.198 1.00 0.00 H new ATOM 634 N TRP A 43 -0.528 -6.987 6.247 1.00 0.00 N ATOM 635 CA TRP A 43 -0.053 -6.685 4.920 1.00 0.00 C ATOM 636 C TRP A 43 -1.208 -6.306 3.995 1.00 0.00 C ATOM 637 O TRP A 43 -2.221 -7.024 3.912 1.00 0.00 O ATOM 638 CB TRP A 43 0.727 -7.877 4.331 1.00 0.00 C ATOM 639 CG TRP A 43 2.038 -8.176 5.018 1.00 0.00 C ATOM 640 CD1 TRP A 43 2.230 -8.863 6.187 1.00 0.00 C ATOM 641 CD2 TRP A 43 3.344 -7.808 4.554 1.00 0.00 C ATOM 642 NE1 TRP A 43 3.573 -8.936 6.475 1.00 0.00 N ATOM 643 CE2 TRP A 43 4.273 -8.292 5.489 1.00 0.00 C ATOM 644 CE3 TRP A 43 3.814 -7.115 3.439 1.00 0.00 C ATOM 645 CZ2 TRP A 43 5.645 -8.101 5.341 1.00 0.00 C ATOM 646 CZ3 TRP A 43 5.172 -6.926 3.295 1.00 0.00 C ATOM 647 CH2 TRP A 43 6.072 -7.418 4.240 1.00 0.00 C ATOM 0 H TRP A 43 -1.113 -7.821 6.303 1.00 0.00 H new ATOM 0 HA TRP A 43 0.620 -5.831 4.998 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.097 -8.765 4.379 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.922 -7.681 3.277 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.443 -9.285 6.794 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.981 -9.395 7.290 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.125 -6.733 2.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.345 -8.480 6.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.545 -6.388 2.436 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.130 -7.255 4.097 1.00 0.00 H new ATOM 658 N TRP A 44 -1.057 -5.189 3.330 1.00 0.00 N ATOM 659 CA TRP A 44 -1.997 -4.723 2.326 1.00 0.00 C ATOM 660 C TRP A 44 -1.363 -4.853 0.968 1.00 0.00 C ATOM 661 O TRP A 44 -0.160 -5.109 0.864 1.00 0.00 O ATOM 662 CB TRP A 44 -2.405 -3.259 2.547 1.00 0.00 C ATOM 663 CG TRP A 44 -3.418 -3.024 3.623 1.00 0.00 C ATOM 664 CD1 TRP A 44 -4.002 -3.953 4.436 1.00 0.00 C ATOM 665 CD2 TRP A 44 -3.991 -1.761 3.981 1.00 0.00 C ATOM 666 NE1 TRP A 44 -4.899 -3.341 5.274 1.00 0.00 N ATOM 667 CE2 TRP A 44 -4.907 -1.998 5.020 1.00 0.00 C ATOM 668 CE3 TRP A 44 -3.811 -0.450 3.526 1.00 0.00 C ATOM 669 CZ2 TRP A 44 -5.645 -0.978 5.611 1.00 0.00 C ATOM 670 CZ3 TRP A 44 -4.544 0.561 4.113 1.00 0.00 C ATOM 671 CH2 TRP A 44 -5.449 0.290 5.144 1.00 0.00 C ATOM 0 H TRP A 44 -0.265 -4.562 3.469 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.896 -5.334 2.402 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.510 -2.683 2.784 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.799 -2.865 1.610 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.789 -5.012 4.421 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.470 -3.813 5.975 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.112 -0.234 2.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -6.345 -1.181 6.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.417 1.577 3.771 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.007 1.104 5.582 1.00 0.00 H new ATOM 682 N LYS A 45 -2.149 -4.673 -0.060 1.00 0.00 N ATOM 683 CA LYS A 45 -1.677 -4.793 -1.409 1.00 0.00 C ATOM 684 C LYS A 45 -2.274 -3.654 -2.218 1.00 0.00 C ATOM 685 O LYS A 45 -3.498 -3.437 -2.201 1.00 0.00 O ATOM 686 CB LYS A 45 -2.117 -6.172 -1.929 1.00 0.00 C ATOM 687 CG LYS A 45 -1.626 -6.616 -3.301 1.00 0.00 C ATOM 688 CD LYS A 45 -1.875 -8.116 -3.433 1.00 0.00 C ATOM 689 CE LYS A 45 -1.405 -8.716 -4.749 1.00 0.00 C ATOM 690 NZ LYS A 45 -2.276 -8.369 -5.886 1.00 0.00 N ATOM 0 H LYS A 45 -3.139 -4.438 0.018 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.592 -4.725 -1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.796 -6.919 -1.203 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.207 -6.190 -1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.151 -6.073 -4.087 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.565 -6.395 -3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.372 -8.629 -2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.942 -8.306 -3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.392 -8.372 -4.957 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.360 -9.801 -4.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.594 -9.239 -6.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.102 -7.840 -5.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.747 -7.782 -6.562 1.00 0.00 H new ATOM 704 N GLY A 46 -1.446 -2.943 -2.919 1.00 0.00 N ATOM 705 CA GLY A 46 -1.910 -1.794 -3.639 1.00 0.00 C ATOM 706 C GLY A 46 -1.071 -1.506 -4.838 1.00 0.00 C ATOM 707 O GLY A 46 -0.037 -2.147 -5.032 1.00 0.00 O ATOM 0 H GLY A 46 -0.448 -3.136 -3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.942 -1.954 -3.950 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.907 -0.927 -2.978 1.00 0.00 H new ATOM 711 N GLU A 47 -1.515 -0.557 -5.625 1.00 0.00 N ATOM 712 CA GLU A 47 -0.864 -0.164 -6.847 1.00 0.00 C ATOM 713 C GLU A 47 -0.223 1.212 -6.673 1.00 0.00 C ATOM 714 O GLU A 47 -0.855 2.140 -6.143 1.00 0.00 O ATOM 715 CB GLU A 47 -1.901 -0.052 -7.953 1.00 0.00 C ATOM 716 CG GLU A 47 -1.318 0.221 -9.319 1.00 0.00 C ATOM 717 CD GLU A 47 -2.283 0.961 -10.201 1.00 0.00 C ATOM 718 OE1 GLU A 47 -2.325 2.212 -10.108 1.00 0.00 O ATOM 719 OE2 GLU A 47 -3.013 0.330 -10.996 1.00 0.00 O ATOM 0 H GLU A 47 -2.361 -0.024 -5.427 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.106 -0.907 -7.096 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.475 -0.978 -7.993 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.600 0.746 -7.702 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.403 0.803 -9.213 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.043 -0.722 -9.792 1.00 0.00 H new ATOM 726 N LEU A 48 0.995 1.338 -7.116 1.00 0.00 N ATOM 727 CA LEU A 48 1.706 2.589 -7.118 1.00 0.00 C ATOM 728 C LEU A 48 2.739 2.554 -8.227 1.00 0.00 C ATOM 729 O LEU A 48 3.455 1.561 -8.373 1.00 0.00 O ATOM 730 CB LEU A 48 2.395 2.842 -5.772 1.00 0.00 C ATOM 731 CG LEU A 48 3.175 4.159 -5.648 1.00 0.00 C ATOM 732 CD1 LEU A 48 2.250 5.363 -5.730 1.00 0.00 C ATOM 733 CD2 LEU A 48 3.985 4.184 -4.370 1.00 0.00 C ATOM 0 H LEU A 48 1.535 0.559 -7.494 1.00 0.00 H new ATOM 0 HA LEU A 48 0.996 3.400 -7.283 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.637 2.817 -4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.081 2.018 -5.578 1.00 0.00 H new ATOM 0 HG LEU A 48 3.864 4.217 -6.490 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.835 6.278 -5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.731 5.358 -6.688 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.520 5.317 -4.922 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.530 5.126 -4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.317 4.089 -3.514 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.693 3.355 -4.372 1.00 0.00 H new ATOM 745 N ASN A 49 2.749 3.593 -9.057 1.00 0.00 N ATOM 746 CA ASN A 49 3.735 3.764 -10.147 1.00 0.00 C ATOM 747 C ASN A 49 3.620 2.679 -11.209 1.00 0.00 C ATOM 748 O ASN A 49 4.557 2.454 -11.997 1.00 0.00 O ATOM 749 CB ASN A 49 5.189 3.842 -9.613 1.00 0.00 C ATOM 750 CG ASN A 49 5.459 5.079 -8.782 1.00 0.00 C ATOM 751 OD1 ASN A 49 4.835 6.112 -8.968 1.00 0.00 O ATOM 752 ND2 ASN A 49 6.395 4.995 -7.870 1.00 0.00 N ATOM 0 H ASN A 49 2.071 4.353 -9.001 1.00 0.00 H new ATOM 0 HA ASN A 49 3.495 4.718 -10.617 1.00 0.00 H new ATOM 0 HB2 ASN A 49 5.395 2.957 -9.011 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.879 3.822 -10.456 1.00 0.00 H new ATOM 0 HD21 ASN A 49 6.619 5.806 -7.293 1.00 0.00 H new ATOM 0 HD22 ASN A 49 6.900 4.119 -7.737 1.00 0.00 H new ATOM 759 N GLY A 50 2.475 2.028 -11.252 1.00 0.00 N ATOM 760 CA GLY A 50 2.233 0.995 -12.234 1.00 0.00 C ATOM 761 C GLY A 50 2.565 -0.391 -11.729 1.00 0.00 C ATOM 762 O GLY A 50 2.491 -1.364 -12.480 1.00 0.00 O ATOM 0 H GLY A 50 1.696 2.198 -10.615 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.185 1.025 -12.534 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.826 1.203 -13.125 1.00 0.00 H new ATOM 766 N LYS A 51 2.948 -0.491 -10.474 1.00 0.00 N ATOM 767 CA LYS A 51 3.265 -1.778 -9.878 1.00 0.00 C ATOM 768 C LYS A 51 2.303 -2.035 -8.760 1.00 0.00 C ATOM 769 O LYS A 51 1.824 -1.090 -8.134 1.00 0.00 O ATOM 770 CB LYS A 51 4.691 -1.837 -9.259 1.00 0.00 C ATOM 771 CG LYS A 51 5.875 -1.548 -10.175 1.00 0.00 C ATOM 772 CD LYS A 51 6.032 -0.068 -10.444 1.00 0.00 C ATOM 773 CE LYS A 51 7.253 0.206 -11.284 1.00 0.00 C ATOM 774 NZ LYS A 51 7.410 1.645 -11.576 1.00 0.00 N ATOM 0 H LYS A 51 3.049 0.304 -9.843 1.00 0.00 H new ATOM 0 HA LYS A 51 3.204 -2.515 -10.679 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.727 -1.128 -8.432 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.831 -2.831 -8.834 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.788 -1.933 -9.721 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.741 -2.076 -11.119 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.145 0.308 -10.954 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.109 0.470 -9.499 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.140 -0.158 -10.765 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.182 -0.348 -12.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.001 1.765 -12.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.475 2.069 -11.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.864 2.116 -10.768 1.00 0.00 H new ATOM 788 N GLU A 52 2.026 -3.273 -8.505 1.00 0.00 N ATOM 789 CA GLU A 52 1.248 -3.641 -7.368 1.00 0.00 C ATOM 790 C GLU A 52 2.067 -4.585 -6.514 1.00 0.00 C ATOM 791 O GLU A 52 2.829 -5.415 -7.036 1.00 0.00 O ATOM 792 CB GLU A 52 -0.118 -4.252 -7.738 1.00 0.00 C ATOM 793 CG GLU A 52 -0.056 -5.438 -8.675 1.00 0.00 C ATOM 794 CD GLU A 52 -1.401 -6.069 -8.868 1.00 0.00 C ATOM 795 OE1 GLU A 52 -1.799 -6.895 -8.022 1.00 0.00 O ATOM 796 OE2 GLU A 52 -2.090 -5.758 -9.856 1.00 0.00 O ATOM 0 H GLU A 52 2.333 -4.058 -9.080 1.00 0.00 H new ATOM 0 HA GLU A 52 1.010 -2.737 -6.807 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.622 -4.558 -6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -0.733 -3.478 -8.197 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.337 -5.118 -9.640 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.639 -6.178 -8.278 1.00 0.00 H new ATOM 803 N GLY A 53 1.973 -4.433 -5.238 1.00 0.00 N ATOM 804 CA GLY A 53 2.722 -5.264 -4.353 1.00 0.00 C ATOM 805 C GLY A 53 2.137 -5.248 -2.990 1.00 0.00 C ATOM 806 O GLY A 53 1.049 -4.686 -2.794 1.00 0.00 O ATOM 0 H GLY A 53 1.383 -3.738 -4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.739 -6.285 -4.734 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.756 -4.921 -4.313 1.00 0.00 H new ATOM 810 N VAL A 54 2.850 -5.792 -2.049 1.00 0.00 N ATOM 811 CA VAL A 54 2.384 -5.878 -0.690 1.00 0.00 C ATOM 812 C VAL A 54 3.250 -5.033 0.216 1.00 0.00 C ATOM 813 O VAL A 54 4.428 -4.774 -0.082 1.00 0.00 O ATOM 814 CB VAL A 54 2.342 -7.347 -0.161 1.00 0.00 C ATOM 815 CG1 VAL A 54 1.350 -8.178 -0.952 1.00 0.00 C ATOM 816 CG2 VAL A 54 3.724 -7.996 -0.203 1.00 0.00 C ATOM 0 H VAL A 54 3.776 -6.192 -2.200 1.00 0.00 H new ATOM 0 HA VAL A 54 1.362 -5.500 -0.683 1.00 0.00 H new ATOM 0 HB VAL A 54 2.017 -7.309 0.879 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.339 -9.197 -0.565 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.355 -7.743 -0.858 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.643 -8.192 -2.002 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.658 -9.017 0.172 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.089 -8.010 -1.230 1.00 0.00 H new ATOM 0 HG23 VAL A 54 4.413 -7.425 0.419 1.00 0.00 H new ATOM 826 N PHE A 55 2.664 -4.570 1.281 1.00 0.00 N ATOM 827 CA PHE A 55 3.338 -3.724 2.223 1.00 0.00 C ATOM 828 C PHE A 55 2.633 -3.809 3.569 1.00 0.00 C ATOM 829 O PHE A 55 1.425 -4.060 3.605 1.00 0.00 O ATOM 830 CB PHE A 55 3.356 -2.267 1.700 1.00 0.00 C ATOM 831 CG PHE A 55 1.991 -1.646 1.443 1.00 0.00 C ATOM 832 CD1 PHE A 55 1.373 -1.781 0.205 1.00 0.00 C ATOM 833 CD2 PHE A 55 1.341 -0.918 2.431 1.00 0.00 C ATOM 834 CE1 PHE A 55 0.139 -1.211 -0.038 1.00 0.00 C ATOM 835 CE2 PHE A 55 0.106 -0.347 2.191 1.00 0.00 C ATOM 836 CZ PHE A 55 -0.494 -0.493 0.954 1.00 0.00 C ATOM 0 H PHE A 55 1.694 -4.771 1.523 1.00 0.00 H new ATOM 0 HA PHE A 55 4.369 -4.055 2.346 1.00 0.00 H new ATOM 0 HB2 PHE A 55 3.888 -1.647 2.422 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.929 -2.239 0.773 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.865 -2.339 -0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.806 -0.797 3.398 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.330 -1.328 -1.004 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.391 0.213 2.969 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.458 -0.045 0.765 1.00 0.00 H new ATOM 846 N PRO A 56 3.357 -3.664 4.694 1.00 0.00 N ATOM 847 CA PRO A 56 2.729 -3.639 6.001 1.00 0.00 C ATOM 848 C PRO A 56 1.853 -2.396 6.114 1.00 0.00 C ATOM 849 O PRO A 56 2.318 -1.260 5.900 1.00 0.00 O ATOM 850 CB PRO A 56 3.899 -3.600 6.992 1.00 0.00 C ATOM 851 CG PRO A 56 5.094 -3.986 6.188 1.00 0.00 C ATOM 852 CD PRO A 56 4.812 -3.526 4.790 1.00 0.00 C ATOM 0 HA PRO A 56 2.082 -4.496 6.189 1.00 0.00 H new ATOM 0 HB2 PRO A 56 4.018 -2.607 7.425 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.739 -4.291 7.820 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.997 -3.517 6.579 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.255 -5.064 6.220 1.00 0.00 H new ATOM 0 HD2 PRO A 56 5.133 -2.497 4.630 1.00 0.00 H new ATOM 0 HD3 PRO A 56 5.327 -4.139 4.050 1.00 0.00 H new ATOM 860 N ASP A 57 0.600 -2.613 6.453 1.00 0.00 N ATOM 861 CA ASP A 57 -0.430 -1.575 6.431 1.00 0.00 C ATOM 862 C ASP A 57 -0.154 -0.411 7.360 1.00 0.00 C ATOM 863 O ASP A 57 -0.705 0.651 7.174 1.00 0.00 O ATOM 864 CB ASP A 57 -1.833 -2.139 6.708 1.00 0.00 C ATOM 865 CG ASP A 57 -2.077 -2.578 8.135 1.00 0.00 C ATOM 866 OD1 ASP A 57 -2.364 -1.720 8.993 1.00 0.00 O ATOM 867 OD2 ASP A 57 -2.039 -3.782 8.418 1.00 0.00 O ATOM 0 H ASP A 57 0.255 -3.524 6.757 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.397 -1.187 5.413 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.571 -1.381 6.446 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.003 -2.990 6.048 1.00 0.00 H new ATOM 872 N ASN A 58 0.714 -0.590 8.330 1.00 0.00 N ATOM 873 CA ASN A 58 1.005 0.474 9.295 1.00 0.00 C ATOM 874 C ASN A 58 1.834 1.594 8.654 1.00 0.00 C ATOM 875 O ASN A 58 1.949 2.691 9.210 1.00 0.00 O ATOM 876 CB ASN A 58 1.722 -0.081 10.537 1.00 0.00 C ATOM 877 CG ASN A 58 3.150 -0.512 10.266 1.00 0.00 C ATOM 878 OD1 ASN A 58 3.396 -1.640 9.842 1.00 0.00 O ATOM 879 ND2 ASN A 58 4.093 0.355 10.546 1.00 0.00 N ATOM 0 H ASN A 58 1.234 -1.454 8.481 1.00 0.00 H new ATOM 0 HA ASN A 58 0.051 0.895 9.612 1.00 0.00 H new ATOM 0 HB2 ASN A 58 1.722 0.680 11.318 1.00 0.00 H new ATOM 0 HB3 ASN A 58 1.160 -0.932 10.922 1.00 0.00 H new ATOM 0 HD21 ASN A 58 5.073 0.103 10.414 1.00 0.00 H new ATOM 0 HD22 ASN A 58 3.847 1.281 10.896 1.00 0.00 H new ATOM 886 N PHE A 59 2.401 1.323 7.484 1.00 0.00 N ATOM 887 CA PHE A 59 3.191 2.322 6.765 1.00 0.00 C ATOM 888 C PHE A 59 2.300 3.286 6.013 1.00 0.00 C ATOM 889 O PHE A 59 2.746 4.351 5.591 1.00 0.00 O ATOM 890 CB PHE A 59 4.188 1.677 5.790 1.00 0.00 C ATOM 891 CG PHE A 59 5.366 1.023 6.441 1.00 0.00 C ATOM 892 CD1 PHE A 59 5.246 -0.208 7.038 1.00 0.00 C ATOM 893 CD2 PHE A 59 6.597 1.653 6.461 1.00 0.00 C ATOM 894 CE1 PHE A 59 6.324 -0.807 7.643 1.00 0.00 C ATOM 895 CE2 PHE A 59 7.682 1.062 7.068 1.00 0.00 C ATOM 896 CZ PHE A 59 7.543 -0.174 7.660 1.00 0.00 C ATOM 0 H PHE A 59 2.330 0.422 7.012 1.00 0.00 H new ATOM 0 HA PHE A 59 3.756 2.870 7.519 1.00 0.00 H new ATOM 0 HB2 PHE A 59 3.661 0.933 5.192 1.00 0.00 H new ATOM 0 HB3 PHE A 59 4.549 2.442 5.102 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.291 -0.712 7.032 1.00 0.00 H new ATOM 0 HD2 PHE A 59 6.708 2.621 5.995 1.00 0.00 H new ATOM 0 HE1 PHE A 59 6.213 -1.777 8.106 1.00 0.00 H new ATOM 0 HE2 PHE A 59 8.638 1.565 7.080 1.00 0.00 H new ATOM 0 HZ PHE A 59 8.390 -0.644 8.136 1.00 0.00 H new ATOM 906 N ALA A 60 1.050 2.930 5.863 1.00 0.00 N ATOM 907 CA ALA A 60 0.121 3.739 5.131 1.00 0.00 C ATOM 908 C ALA A 60 -1.141 3.925 5.939 1.00 0.00 C ATOM 909 O ALA A 60 -1.329 3.271 6.956 1.00 0.00 O ATOM 910 CB ALA A 60 -0.189 3.103 3.779 1.00 0.00 C ATOM 0 H ALA A 60 0.652 2.072 6.246 1.00 0.00 H new ATOM 0 HA ALA A 60 0.566 4.717 4.949 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.896 3.730 3.236 1.00 0.00 H new ATOM 0 HB2 ALA A 60 0.731 3.009 3.202 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.624 2.115 3.933 1.00 0.00 H new ATOM 916 N VAL A 61 -1.960 4.840 5.539 1.00 0.00 N ATOM 917 CA VAL A 61 -3.219 5.056 6.191 1.00 0.00 C ATOM 918 C VAL A 61 -4.289 5.302 5.138 1.00 0.00 C ATOM 919 O VAL A 61 -4.008 5.916 4.095 1.00 0.00 O ATOM 920 CB VAL A 61 -3.143 6.252 7.200 1.00 0.00 C ATOM 921 CG1 VAL A 61 -2.928 7.594 6.502 1.00 0.00 C ATOM 922 CG2 VAL A 61 -4.358 6.295 8.107 1.00 0.00 C ATOM 0 H VAL A 61 -1.780 5.462 4.751 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.475 4.167 6.768 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.266 6.075 7.822 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.883 8.388 7.247 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.993 7.567 5.943 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.755 7.785 5.818 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.270 7.137 8.793 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.258 6.411 7.504 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.420 5.368 8.677 1.00 0.00 H new ATOM 932 N GLN A 62 -5.474 4.792 5.367 1.00 0.00 N ATOM 933 CA GLN A 62 -6.588 5.042 4.486 1.00 0.00 C ATOM 934 C GLN A 62 -6.991 6.492 4.650 1.00 0.00 C ATOM 935 O GLN A 62 -6.983 7.025 5.764 1.00 0.00 O ATOM 936 CB GLN A 62 -7.747 4.104 4.817 1.00 0.00 C ATOM 937 CG GLN A 62 -9.044 4.361 4.051 1.00 0.00 C ATOM 938 CD GLN A 62 -8.946 4.239 2.546 1.00 0.00 C ATOM 939 OE1 GLN A 62 -8.118 3.522 2.012 1.00 0.00 O ATOM 940 NE2 GLN A 62 -9.859 4.884 1.868 1.00 0.00 N ATOM 0 H GLN A 62 -5.693 4.195 6.165 1.00 0.00 H new ATOM 0 HA GLN A 62 -6.308 4.853 3.450 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -7.429 3.080 4.623 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.956 4.176 5.884 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -9.800 3.661 4.406 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -9.397 5.363 4.295 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -10.534 5.474 2.355 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -9.897 4.797 0.852 1.00 0.00 H new ATOM 949 N ILE A 63 -7.332 7.117 3.572 1.00 0.00 N ATOM 950 CA ILE A 63 -7.608 8.545 3.606 1.00 0.00 C ATOM 951 C ILE A 63 -9.075 8.816 3.864 1.00 0.00 C ATOM 952 O ILE A 63 -9.433 9.701 4.635 1.00 0.00 O ATOM 953 CB ILE A 63 -7.127 9.301 2.331 1.00 0.00 C ATOM 954 CG1 ILE A 63 -7.785 8.749 1.052 1.00 0.00 C ATOM 955 CG2 ILE A 63 -5.604 9.250 2.228 1.00 0.00 C ATOM 956 CD1 ILE A 63 -7.485 9.559 -0.192 1.00 0.00 C ATOM 0 H ILE A 63 -7.430 6.680 2.655 1.00 0.00 H new ATOM 0 HA ILE A 63 -7.024 8.939 4.438 1.00 0.00 H new ATOM 0 HB ILE A 63 -7.437 10.342 2.425 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -7.449 7.724 0.896 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -8.865 8.712 1.198 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -5.282 9.782 1.333 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -5.164 9.720 3.108 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -5.278 8.212 2.170 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -7.983 9.107 -1.050 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -7.846 10.579 -0.058 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -6.409 9.575 -0.365 1.00 0.00 H new ATOM 968 N SER A 64 -9.908 8.062 3.229 1.00 0.00 N ATOM 969 CA SER A 64 -11.305 8.179 3.393 1.00 0.00 C ATOM 970 C SER A 64 -11.795 6.902 4.025 1.00 0.00 C ATOM 971 O SER A 64 -11.971 5.918 3.300 1.00 0.00 O ATOM 972 CB SER A 64 -11.969 8.413 2.036 1.00 0.00 C ATOM 973 OG SER A 64 -11.424 9.564 1.380 1.00 0.00 O ATOM 974 OXT SER A 64 -11.951 6.859 5.252 1.00 0.00 O ATOM 0 H SER A 64 -9.625 7.336 2.571 1.00 0.00 H new ATOM 0 HA SER A 64 -11.556 9.027 4.030 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.832 7.534 1.406 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.043 8.544 2.172 1.00 0.00 H new ATOM 0 HG SER A 64 -11.867 9.687 0.514 1.00 0.00 H new