USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 452 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 CYS SG : rot 180:sc= 0.818 USER MOD Set 1.2: A 31 LYS NZ :NH3+ -170:sc= 0.951 (180deg=0) USER MOD Set 2.1: A 14 GLN : amide:sc= -0.131 X(o=-0.33,f=-0.052) USER MOD Set 2.2: A 32 HIS : no HD1:sc= -0.203 X(o=-0.33,f=-0.052) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= -0.0103 (180deg=-0.0767) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00831 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 26 HIS : no HE2:sc= 0.47 K(o=0.47,f=-4.4!) USER MOD Single : A 28 ASN : amide:sc= 0.859 K(o=0.86,f=-0.12) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.963 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 41 GLN : amide:sc= -0.0896 K(o=-0.09,f=-1.4!) USER MOD Single : A 43 ASN : amide:sc= -0.0832 K(o=-0.083,f=-2) USER MOD Single : A 50 HIS :FLIP no HE2:sc= -0.724 F(o=-1.8!,f=-0.72) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0.126 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N ASN A 10 -0.573 0.875 6.928 1.00 0.00 N ATOM 98 CA ASN A 10 0.322 -0.048 6.234 1.00 0.00 C ATOM 99 C ASN A 10 0.400 0.313 4.736 1.00 0.00 C ATOM 100 O ASN A 10 -0.230 1.271 4.281 1.00 0.00 O ATOM 101 CB ASN A 10 -0.161 -1.492 6.452 1.00 0.00 C ATOM 102 CG ASN A 10 0.097 -1.983 7.868 1.00 0.00 C ATOM 103 OD1 ASN A 10 1.246 -2.127 8.278 1.00 0.00 O ATOM 104 ND2 ASN A 10 -0.932 -2.240 8.656 1.00 0.00 N ATOM 0 HA ASN A 10 1.330 0.036 6.641 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.228 -1.551 6.239 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.342 -2.151 5.745 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.775 -2.560 9.612 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.883 -2.118 8.309 1.00 0.00 H new ATOM 111 N LEU A 11 1.173 -0.453 3.959 1.00 0.00 N ATOM 112 CA LEU A 11 1.299 -0.296 2.517 1.00 0.00 C ATOM 113 C LEU A 11 -0.063 -0.601 1.873 1.00 0.00 C ATOM 114 O LEU A 11 -0.810 -1.433 2.373 1.00 0.00 O ATOM 115 CB LEU A 11 2.446 -1.219 2.044 1.00 0.00 C ATOM 116 CG LEU A 11 2.490 -1.449 0.547 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.892 -0.188 -0.209 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.526 -2.532 0.283 1.00 0.00 C ATOM 0 H LEU A 11 1.739 -1.216 4.330 1.00 0.00 H new ATOM 0 HA LEU A 11 1.559 0.720 2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.396 -0.789 2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.350 -2.183 2.544 1.00 0.00 H new ATOM 0 HG LEU A 11 1.498 -1.739 0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.911 -0.396 -1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.170 0.603 -0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.882 0.131 0.117 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.586 -2.725 -0.788 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.499 -2.201 0.647 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.237 -3.446 0.801 1.00 0.00 H new ATOM 130 N LYS A 12 -0.387 0.005 0.726 1.00 0.00 N ATOM 131 CA LYS A 12 -1.479 -0.444 -0.137 1.00 0.00 C ATOM 132 C LYS A 12 -0.902 -0.789 -1.497 1.00 0.00 C ATOM 133 O LYS A 12 0.087 -0.194 -1.941 1.00 0.00 O ATOM 134 CB LYS A 12 -2.576 0.622 -0.235 1.00 0.00 C ATOM 135 CG LYS A 12 -3.418 0.697 1.053 1.00 0.00 C ATOM 136 CD LYS A 12 -4.914 0.689 0.706 1.00 0.00 C ATOM 137 CE LYS A 12 -5.863 0.871 1.894 1.00 0.00 C ATOM 138 NZ LYS A 12 -5.519 2.029 2.733 1.00 0.00 N ATOM 0 H LYS A 12 0.105 0.825 0.370 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.950 -1.331 0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.122 1.594 -0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.226 0.398 -1.081 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.182 -0.147 1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.170 1.602 1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.107 1.482 -0.016 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.151 -0.254 0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.881 0.988 1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.848 -0.031 2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.260 2.172 3.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.609 1.857 3.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.444 2.879 2.138 1.00 0.00 H new ATOM 152 N ALA A 13 -1.533 -1.743 -2.174 1.00 0.00 N ATOM 153 CA ALA A 13 -1.226 -2.103 -3.541 1.00 0.00 C ATOM 154 C ALA A 13 -2.545 -2.314 -4.268 1.00 0.00 C ATOM 155 O ALA A 13 -3.448 -2.970 -3.751 1.00 0.00 O ATOM 156 CB ALA A 13 -0.304 -3.326 -3.612 1.00 0.00 C ATOM 0 H ALA A 13 -2.289 -2.297 -1.771 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.670 -1.303 -4.030 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.097 -3.565 -4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.631 -3.107 -3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.790 -4.177 -3.135 1.00 0.00 H new ATOM 162 N GLN A 14 -2.665 -1.733 -5.458 1.00 0.00 N ATOM 163 CA GLN A 14 -3.799 -1.951 -6.332 1.00 0.00 C ATOM 164 C GLN A 14 -3.544 -3.227 -7.138 1.00 0.00 C ATOM 165 O GLN A 14 -2.458 -3.385 -7.700 1.00 0.00 O ATOM 166 CB GLN A 14 -3.962 -0.717 -7.228 1.00 0.00 C ATOM 167 CG GLN A 14 -5.272 -0.777 -8.019 1.00 0.00 C ATOM 168 CD GLN A 14 -5.343 0.353 -9.039 1.00 0.00 C ATOM 169 OE1 GLN A 14 -5.223 1.528 -8.698 1.00 0.00 O ATOM 170 NE2 GLN A 14 -5.470 0.036 -10.316 1.00 0.00 N ATOM 0 H GLN A 14 -1.969 -1.093 -5.840 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.726 -2.085 -5.774 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.944 0.185 -6.616 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.120 -0.651 -7.917 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.350 -1.738 -8.528 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.118 -0.709 -7.335 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -5.569 -0.941 -10.592 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.469 0.768 -11.026 1.00 0.00 H new ATOM 179 N ALA A 15 -4.514 -4.136 -7.209 1.00 0.00 N ATOM 180 CA ALA A 15 -4.442 -5.299 -8.081 1.00 0.00 C ATOM 181 C ALA A 15 -4.517 -4.902 -9.559 1.00 0.00 C ATOM 182 O ALA A 15 -5.244 -3.988 -9.950 1.00 0.00 O ATOM 183 CB ALA A 15 -5.540 -6.290 -7.704 1.00 0.00 C ATOM 0 H ALA A 15 -5.373 -4.084 -6.661 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.475 -5.782 -7.941 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.485 -7.160 -8.358 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.406 -6.605 -6.669 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.514 -5.814 -7.816 1.00 0.00 H new ATOM 189 N LEU A 16 -3.762 -5.621 -10.386 1.00 0.00 N ATOM 190 CA LEU A 16 -3.640 -5.443 -11.831 1.00 0.00 C ATOM 191 C LEU A 16 -4.537 -6.409 -12.601 1.00 0.00 C ATOM 192 O LEU A 16 -4.802 -6.166 -13.775 1.00 0.00 O ATOM 193 CB LEU A 16 -2.186 -5.676 -12.290 1.00 0.00 C ATOM 194 CG LEU A 16 -1.137 -4.745 -11.660 1.00 0.00 C ATOM 195 CD1 LEU A 16 0.261 -5.095 -12.174 1.00 0.00 C ATOM 196 CD2 LEU A 16 -1.428 -3.274 -11.950 1.00 0.00 C ATOM 0 H LEU A 16 -3.184 -6.389 -10.045 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.947 -4.419 -12.043 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.913 -6.707 -12.065 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.143 -5.563 -13.373 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.184 -4.894 -10.581 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.993 -4.428 -11.720 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.498 -6.126 -11.912 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.289 -4.981 -13.258 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.662 -2.653 -11.486 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.426 -3.108 -13.027 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.404 -3.009 -11.544 1.00 0.00 H new ATOM 208 N CYS A 17 -5.020 -7.494 -11.989 1.00 0.00 N ATOM 209 CA CYS A 17 -6.032 -8.356 -12.581 1.00 0.00 C ATOM 210 C CYS A 17 -6.794 -9.075 -11.477 1.00 0.00 C ATOM 211 O CYS A 17 -6.354 -9.083 -10.331 1.00 0.00 O ATOM 212 CB CYS A 17 -5.396 -9.364 -13.547 1.00 0.00 C ATOM 213 SG CYS A 17 -6.536 -9.606 -14.937 1.00 0.00 S ATOM 0 H CYS A 17 -4.714 -7.796 -11.064 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.727 -7.743 -13.154 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.434 -8.995 -13.903 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.207 -10.310 -13.040 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.023 -10.456 -15.776 1.00 0.00 H new ATOM 219 N SER A 18 -7.913 -9.693 -11.836 1.00 0.00 N ATOM 220 CA SER A 18 -8.778 -10.423 -10.926 1.00 0.00 C ATOM 221 C SER A 18 -8.173 -11.793 -10.606 1.00 0.00 C ATOM 222 O SER A 18 -7.500 -12.370 -11.463 1.00 0.00 O ATOM 223 CB SER A 18 -10.149 -10.579 -11.605 1.00 0.00 C ATOM 224 OG SER A 18 -10.521 -9.405 -12.321 1.00 0.00 O ATOM 0 H SER A 18 -8.251 -9.698 -12.798 1.00 0.00 H new ATOM 0 HA SER A 18 -8.887 -9.883 -9.985 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.122 -11.428 -12.288 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.905 -10.800 -10.851 1.00 0.00 H new ATOM 0 HG SER A 18 -11.396 -9.541 -12.741 1.00 0.00 H new ATOM 230 N TRP A 19 -8.420 -12.350 -9.415 1.00 0.00 N ATOM 231 CA TRP A 19 -7.973 -13.692 -9.049 1.00 0.00 C ATOM 232 C TRP A 19 -8.810 -14.222 -7.878 1.00 0.00 C ATOM 233 O TRP A 19 -9.155 -13.461 -6.971 1.00 0.00 O ATOM 234 CB TRP A 19 -6.487 -13.633 -8.671 1.00 0.00 C ATOM 235 CG TRP A 19 -5.858 -14.938 -8.312 1.00 0.00 C ATOM 236 CD1 TRP A 19 -5.868 -16.057 -9.070 1.00 0.00 C ATOM 237 CD2 TRP A 19 -5.151 -15.285 -7.087 1.00 0.00 C ATOM 238 NE1 TRP A 19 -5.248 -17.079 -8.384 1.00 0.00 N ATOM 239 CE2 TRP A 19 -4.812 -16.667 -7.143 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.771 -14.574 -5.931 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -4.141 -17.315 -6.098 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -4.104 -15.216 -4.871 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.785 -16.582 -4.956 1.00 0.00 C ATOM 0 H TRP A 19 -8.939 -11.876 -8.676 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.103 -14.371 -9.892 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.935 -13.202 -9.507 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.372 -12.951 -7.828 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.295 -16.138 -10.059 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -5.127 -18.024 -8.749 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.995 -13.520 -5.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.901 -18.365 -6.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.836 -14.656 -3.987 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -3.266 -17.067 -4.143 1.00 0.00 H new ATOM 254 N THR A 20 -9.109 -15.522 -7.880 1.00 0.00 N ATOM 255 CA THR A 20 -9.849 -16.193 -6.816 1.00 0.00 C ATOM 256 C THR A 20 -8.867 -16.993 -5.956 1.00 0.00 C ATOM 257 O THR A 20 -7.900 -17.559 -6.470 1.00 0.00 O ATOM 258 CB THR A 20 -10.998 -17.043 -7.405 1.00 0.00 C ATOM 259 OG1 THR A 20 -10.632 -17.796 -8.553 1.00 0.00 O ATOM 260 CG2 THR A 20 -12.157 -16.135 -7.820 1.00 0.00 C ATOM 0 H THR A 20 -8.837 -16.148 -8.638 1.00 0.00 H new ATOM 0 HA THR A 20 -10.331 -15.464 -6.164 1.00 0.00 H new ATOM 0 HB THR A 20 -11.274 -17.739 -6.613 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.406 -18.308 -8.868 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.963 -16.740 -8.234 1.00 0.00 H new ATOM 0 HG22 THR A 20 -12.523 -15.591 -6.949 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.812 -15.426 -8.573 1.00 0.00 H new ATOM 268 N ALA A 21 -9.125 -17.037 -4.646 1.00 0.00 N ATOM 269 CA ALA A 21 -8.188 -17.464 -3.620 1.00 0.00 C ATOM 270 C ALA A 21 -7.662 -18.869 -3.887 1.00 0.00 C ATOM 271 O ALA A 21 -6.454 -19.065 -3.912 1.00 0.00 O ATOM 272 CB ALA A 21 -8.826 -17.338 -2.228 1.00 0.00 C ATOM 0 H ALA A 21 -10.030 -16.764 -4.263 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.322 -16.802 -3.650 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.112 -17.661 -1.470 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.102 -16.299 -2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.717 -17.964 -2.178 1.00 0.00 H new ATOM 278 N LYS A 22 -8.521 -19.872 -4.088 1.00 0.00 N ATOM 279 CA LYS A 22 -8.152 -21.278 -4.362 1.00 0.00 C ATOM 280 C LYS A 22 -7.506 -22.004 -3.177 1.00 0.00 C ATOM 281 O LYS A 22 -7.457 -23.234 -3.217 1.00 0.00 O ATOM 282 CB LYS A 22 -7.234 -21.414 -5.598 1.00 0.00 C ATOM 283 CG LYS A 22 -7.909 -20.936 -6.893 1.00 0.00 C ATOM 284 CD LYS A 22 -6.861 -20.391 -7.864 1.00 0.00 C ATOM 285 CE LYS A 22 -7.494 -19.950 -9.181 1.00 0.00 C ATOM 286 NZ LYS A 22 -7.705 -21.092 -10.091 1.00 0.00 N ATOM 0 H LYS A 22 -9.531 -19.730 -4.065 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.108 -21.763 -4.560 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.323 -20.838 -5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.936 -22.456 -5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.450 -21.761 -7.356 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.642 -20.162 -6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.344 -19.547 -7.407 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.110 -21.157 -8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.448 -19.462 -8.981 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.853 -19.212 -9.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.136 -20.756 -10.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.791 -21.542 -10.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.336 -21.784 -9.639 1.00 0.00 H new ATOM 300 N LYS A 23 -7.015 -21.316 -2.144 1.00 0.00 N ATOM 301 CA LYS A 23 -6.649 -21.914 -0.864 1.00 0.00 C ATOM 302 C LYS A 23 -7.330 -21.174 0.273 1.00 0.00 C ATOM 303 O LYS A 23 -7.962 -20.143 0.066 1.00 0.00 O ATOM 304 CB LYS A 23 -5.125 -21.934 -0.662 1.00 0.00 C ATOM 305 CG LYS A 23 -4.398 -23.047 -1.428 1.00 0.00 C ATOM 306 CD LYS A 23 -4.934 -24.428 -1.029 1.00 0.00 C ATOM 307 CE LYS A 23 -3.847 -25.498 -1.064 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.420 -26.840 -0.845 1.00 0.00 N ATOM 0 H LYS A 23 -6.859 -20.309 -2.177 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.991 -22.949 -0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.717 -20.971 -0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.913 -22.044 0.402 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.526 -22.899 -2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.328 -22.995 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.358 -24.376 -0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.743 -24.711 -1.703 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.335 -25.470 -2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.100 -25.288 -0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.661 -27.550 -0.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.888 -26.870 0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.115 -27.046 -1.590 1.00 0.00 H new ATOM 322 N ASP A 24 -7.219 -21.736 1.469 1.00 0.00 N ATOM 323 CA ASP A 24 -7.587 -21.149 2.752 1.00 0.00 C ATOM 324 C ASP A 24 -6.790 -19.869 3.022 1.00 0.00 C ATOM 325 O ASP A 24 -7.347 -18.868 3.471 1.00 0.00 O ATOM 326 CB ASP A 24 -7.357 -22.197 3.866 1.00 0.00 C ATOM 327 CG ASP A 24 -5.903 -22.651 4.079 1.00 0.00 C ATOM 328 OD1 ASP A 24 -5.108 -22.667 3.112 1.00 0.00 O ATOM 329 OD2 ASP A 24 -5.571 -23.084 5.208 1.00 0.00 O ATOM 0 H ASP A 24 -6.844 -22.678 1.577 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.640 -20.869 2.733 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.729 -21.787 4.805 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.961 -23.076 3.640 1.00 0.00 H new ATOM 334 N ASN A 25 -5.484 -19.893 2.744 1.00 0.00 N ATOM 335 CA ASN A 25 -4.540 -18.864 3.177 1.00 0.00 C ATOM 336 C ASN A 25 -4.242 -17.824 2.100 1.00 0.00 C ATOM 337 O ASN A 25 -3.401 -16.955 2.338 1.00 0.00 O ATOM 338 CB ASN A 25 -3.246 -19.526 3.704 1.00 0.00 C ATOM 339 CG ASN A 25 -3.300 -19.650 5.219 1.00 0.00 C ATOM 340 OD1 ASN A 25 -4.249 -20.200 5.770 1.00 0.00 O ATOM 341 ND2 ASN A 25 -2.328 -19.121 5.942 1.00 0.00 N ATOM 0 H ASN A 25 -5.048 -20.640 2.203 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.014 -18.311 3.988 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.124 -20.512 3.255 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.380 -18.933 3.411 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.365 -19.169 6.960 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.540 -18.665 5.482 1.00 0.00 H new ATOM 348 N HIS A 26 -4.870 -17.903 0.923 1.00 0.00 N ATOM 349 CA HIS A 26 -4.696 -16.917 -0.139 1.00 0.00 C ATOM 350 C HIS A 26 -5.751 -15.812 -0.032 1.00 0.00 C ATOM 351 O HIS A 26 -6.762 -15.969 0.647 1.00 0.00 O ATOM 352 CB HIS A 26 -4.821 -17.565 -1.517 1.00 0.00 C ATOM 353 CG HIS A 26 -3.811 -18.616 -1.896 1.00 0.00 C ATOM 354 ND1 HIS A 26 -3.977 -19.430 -2.980 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.667 -19.013 -1.257 1.00 0.00 C ATOM 356 CE1 HIS A 26 -3.018 -20.353 -2.978 1.00 0.00 C ATOM 357 NE2 HIS A 26 -2.182 -20.143 -1.942 1.00 0.00 N ATOM 0 H HIS A 26 -5.515 -18.656 0.683 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.699 -16.493 -0.022 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.812 -18.013 -1.587 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.776 -16.773 -2.264 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.716 -19.344 -3.678 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.221 -18.547 -0.391 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.924 -21.151 -3.699 1.00 0.00 H new ATOM 365 N LEU A 27 -5.507 -14.705 -0.728 1.00 0.00 N ATOM 366 CA LEU A 27 -6.398 -13.560 -0.872 1.00 0.00 C ATOM 367 C LEU A 27 -7.223 -13.739 -2.159 1.00 0.00 C ATOM 368 O LEU A 27 -6.800 -14.452 -3.068 1.00 0.00 O ATOM 369 CB LEU A 27 -5.491 -12.311 -0.910 1.00 0.00 C ATOM 370 CG LEU A 27 -6.112 -10.928 -0.663 1.00 0.00 C ATOM 371 CD1 LEU A 27 -6.864 -10.430 -1.888 1.00 0.00 C ATOM 372 CD2 LEU A 27 -6.972 -10.868 0.606 1.00 0.00 C ATOM 0 H LEU A 27 -4.631 -14.577 -1.235 1.00 0.00 H new ATOM 0 HA LEU A 27 -7.110 -13.460 -0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.704 -12.454 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.009 -12.285 -1.887 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.281 -10.246 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.291 -9.449 -1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.177 -10.355 -2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.664 -11.129 -2.133 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.381 -9.864 0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.789 -11.585 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.358 -11.112 1.473 1.00 0.00 H new ATOM 384 N ASN A 28 -8.372 -13.071 -2.267 1.00 0.00 N ATOM 385 CA ASN A 28 -9.259 -13.038 -3.435 1.00 0.00 C ATOM 386 C ASN A 28 -9.605 -11.580 -3.740 1.00 0.00 C ATOM 387 O ASN A 28 -10.127 -10.889 -2.865 1.00 0.00 O ATOM 388 CB ASN A 28 -10.544 -13.867 -3.206 1.00 0.00 C ATOM 389 CG ASN A 28 -11.069 -13.893 -1.770 1.00 0.00 C ATOM 390 OD1 ASN A 28 -11.239 -14.963 -1.190 1.00 0.00 O ATOM 391 ND2 ASN A 28 -11.282 -12.755 -1.134 1.00 0.00 N ATOM 0 H ASN A 28 -8.731 -12.505 -1.498 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.743 -13.488 -4.283 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.328 -13.474 -3.853 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.354 -14.893 -3.523 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.588 -12.764 -0.161 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.141 -11.867 -1.616 1.00 0.00 H new ATOM 398 N PHE A 29 -9.312 -11.112 -4.955 1.00 0.00 N ATOM 399 CA PHE A 29 -9.580 -9.748 -5.415 1.00 0.00 C ATOM 400 C PHE A 29 -10.100 -9.777 -6.852 1.00 0.00 C ATOM 401 O PHE A 29 -10.078 -10.806 -7.538 1.00 0.00 O ATOM 402 CB PHE A 29 -8.317 -8.857 -5.324 1.00 0.00 C ATOM 403 CG PHE A 29 -6.985 -9.417 -5.835 1.00 0.00 C ATOM 404 CD1 PHE A 29 -6.830 -9.858 -7.164 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.856 -9.436 -4.989 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.594 -10.363 -7.609 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.619 -9.933 -5.432 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.490 -10.414 -6.743 1.00 0.00 C ATOM 0 H PHE A 29 -8.868 -11.690 -5.668 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.338 -9.316 -4.762 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.521 -7.937 -5.872 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.181 -8.582 -4.278 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.666 -9.808 -7.846 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.945 -9.061 -3.980 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.494 -10.714 -8.625 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.770 -9.945 -4.765 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.549 -10.820 -7.084 1.00 0.00 H new ATOM 418 N SER A 30 -10.488 -8.609 -7.340 1.00 0.00 N ATOM 419 CA SER A 30 -10.760 -8.303 -8.722 1.00 0.00 C ATOM 420 C SER A 30 -9.777 -7.238 -9.249 1.00 0.00 C ATOM 421 O SER A 30 -8.777 -6.899 -8.613 1.00 0.00 O ATOM 422 CB SER A 30 -12.231 -7.927 -8.838 1.00 0.00 C ATOM 423 OG SER A 30 -12.945 -9.008 -9.415 1.00 0.00 O ATOM 0 H SER A 30 -10.628 -7.801 -6.734 1.00 0.00 H new ATOM 0 HA SER A 30 -10.593 -9.166 -9.366 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.637 -7.691 -7.854 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.343 -7.033 -9.452 1.00 0.00 H new ATOM 0 HG SER A 30 -13.893 -8.771 -9.490 1.00 0.00 H new ATOM 429 N LYS A 31 -9.973 -6.800 -10.493 1.00 0.00 N ATOM 430 CA LYS A 31 -9.053 -5.922 -11.205 1.00 0.00 C ATOM 431 C LYS A 31 -9.243 -4.477 -10.769 1.00 0.00 C ATOM 432 O LYS A 31 -10.364 -3.975 -10.712 1.00 0.00 O ATOM 433 CB LYS A 31 -9.302 -6.136 -12.699 1.00 0.00 C ATOM 434 CG LYS A 31 -8.287 -5.410 -13.580 1.00 0.00 C ATOM 435 CD LYS A 31 -8.369 -5.953 -15.010 1.00 0.00 C ATOM 436 CE LYS A 31 -7.087 -5.616 -15.767 1.00 0.00 C ATOM 437 NZ LYS A 31 -6.652 -6.735 -16.623 1.00 0.00 N ATOM 0 H LYS A 31 -10.794 -7.053 -11.043 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.013 -6.157 -10.977 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.269 -7.203 -12.919 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.305 -5.790 -12.948 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.486 -4.338 -13.575 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.281 -5.549 -13.184 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.517 -7.033 -14.991 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.229 -5.522 -15.523 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.248 -4.729 -16.380 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.297 -5.373 -15.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.698 -6.542 -16.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.638 -7.613 -16.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.313 -6.841 -17.419 1.00 0.00 H new ATOM 451 N HIS A 32 -8.124 -3.803 -10.512 1.00 0.00 N ATOM 452 CA HIS A 32 -8.022 -2.464 -9.960 1.00 0.00 C ATOM 453 C HIS A 32 -8.554 -2.347 -8.528 1.00 0.00 C ATOM 454 O HIS A 32 -8.672 -1.230 -8.016 1.00 0.00 O ATOM 455 CB HIS A 32 -8.597 -1.386 -10.888 1.00 0.00 C ATOM 456 CG HIS A 32 -8.253 -1.534 -12.349 1.00 0.00 C ATOM 457 ND1 HIS A 32 -7.011 -1.487 -12.951 1.00 0.00 N ATOM 458 CD2 HIS A 32 -9.178 -1.712 -13.334 1.00 0.00 C ATOM 459 CE1 HIS A 32 -7.191 -1.623 -14.273 1.00 0.00 C ATOM 460 NE2 HIS A 32 -8.499 -1.719 -14.553 1.00 0.00 N ATOM 0 H HIS A 32 -7.207 -4.209 -10.698 1.00 0.00 H new ATOM 0 HA HIS A 32 -6.951 -2.270 -9.892 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.682 -1.386 -10.787 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.245 -0.413 -10.547 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.243 -1.827 -13.196 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -6.398 -1.651 -15.006 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.918 -1.785 -15.481 1.00 0.00 H new ATOM 468 N ASP A 33 -8.859 -3.465 -7.870 1.00 0.00 N ATOM 469 CA ASP A 33 -9.198 -3.521 -6.452 1.00 0.00 C ATOM 470 C ASP A 33 -7.995 -3.020 -5.653 1.00 0.00 C ATOM 471 O ASP A 33 -6.865 -3.021 -6.148 1.00 0.00 O ATOM 472 CB ASP A 33 -9.549 -4.960 -6.045 1.00 0.00 C ATOM 473 CG ASP A 33 -10.878 -5.460 -6.627 1.00 0.00 C ATOM 474 OD1 ASP A 33 -11.291 -5.038 -7.729 1.00 0.00 O ATOM 475 OD2 ASP A 33 -11.474 -6.369 -6.015 1.00 0.00 O ATOM 0 H ASP A 33 -8.877 -4.379 -8.322 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.067 -2.894 -6.250 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.748 -5.625 -6.368 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.594 -5.020 -4.958 1.00 0.00 H new ATOM 480 N ILE A 34 -8.206 -2.586 -4.413 1.00 0.00 N ATOM 481 CA ILE A 34 -7.169 -1.990 -3.577 1.00 0.00 C ATOM 482 C ILE A 34 -7.048 -2.875 -2.356 1.00 0.00 C ATOM 483 O ILE A 34 -8.044 -3.134 -1.688 1.00 0.00 O ATOM 484 CB ILE A 34 -7.536 -0.534 -3.223 1.00 0.00 C ATOM 485 CG1 ILE A 34 -7.483 0.370 -4.479 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.657 -0.004 -2.068 1.00 0.00 C ATOM 487 CD1 ILE A 34 -6.077 0.824 -4.847 1.00 0.00 C ATOM 0 H ILE A 34 -9.116 -2.640 -3.955 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.209 -1.935 -4.090 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.565 -0.513 -2.864 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.914 -0.169 -5.323 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.106 1.248 -4.310 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.937 1.024 -1.840 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.804 -0.625 -1.184 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.609 -0.037 -2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.119 1.453 -5.736 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.650 1.392 -4.020 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.454 -0.048 -5.048 1.00 0.00 H new ATOM 499 N ILE A 35 -5.846 -3.352 -2.061 1.00 0.00 N ATOM 500 CA ILE A 35 -5.616 -4.294 -0.982 1.00 0.00 C ATOM 501 C ILE A 35 -4.642 -3.609 -0.030 1.00 0.00 C ATOM 502 O ILE A 35 -3.644 -3.024 -0.466 1.00 0.00 O ATOM 503 CB ILE A 35 -5.153 -5.646 -1.578 1.00 0.00 C ATOM 504 CG1 ILE A 35 -6.070 -6.144 -2.720 1.00 0.00 C ATOM 505 CG2 ILE A 35 -4.945 -6.745 -0.524 1.00 0.00 C ATOM 506 CD1 ILE A 35 -5.442 -6.023 -4.105 1.00 0.00 C ATOM 0 H ILE A 35 -5.000 -3.093 -2.569 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.505 -4.551 -0.407 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.174 -5.434 -2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.329 -7.187 -2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.000 -5.576 -2.701 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.621 -7.663 -1.015 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.184 -6.426 0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.882 -6.926 0.003 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.142 -6.391 -4.855 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.208 -4.978 -4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.527 -6.614 -4.142 1.00 0.00 H new ATOM 518 N THR A 36 -4.969 -3.645 1.260 1.00 0.00 N ATOM 519 CA THR A 36 -4.067 -3.236 2.322 1.00 0.00 C ATOM 520 C THR A 36 -2.999 -4.310 2.370 1.00 0.00 C ATOM 521 O THR A 36 -3.295 -5.466 2.643 1.00 0.00 O ATOM 522 CB THR A 36 -4.823 -3.111 3.652 1.00 0.00 C ATOM 523 OG1 THR A 36 -5.676 -1.986 3.582 1.00 0.00 O ATOM 524 CG2 THR A 36 -3.879 -2.928 4.838 1.00 0.00 C ATOM 0 H THR A 36 -5.878 -3.963 1.596 1.00 0.00 H new ATOM 0 HA THR A 36 -3.626 -2.256 2.142 1.00 0.00 H new ATOM 0 HB THR A 36 -5.384 -4.033 3.806 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.167 -1.895 4.425 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.460 -2.844 5.756 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.212 -3.787 4.908 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.290 -2.022 4.698 1.00 0.00 H new ATOM 532 N VAL A 37 -1.782 -3.959 2.005 1.00 0.00 N ATOM 533 CA VAL A 37 -0.642 -4.838 2.058 1.00 0.00 C ATOM 534 C VAL A 37 -0.143 -4.869 3.495 1.00 0.00 C ATOM 535 O VAL A 37 -0.292 -3.894 4.230 1.00 0.00 O ATOM 536 CB VAL A 37 0.431 -4.306 1.110 1.00 0.00 C ATOM 537 CG1 VAL A 37 1.606 -5.284 1.052 1.00 0.00 C ATOM 538 CG2 VAL A 37 -0.111 -4.184 -0.322 1.00 0.00 C ATOM 0 H VAL A 37 -1.558 -3.028 1.654 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.900 -5.851 1.748 1.00 0.00 H new ATOM 0 HB VAL A 37 0.740 -3.330 1.486 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.367 -4.898 0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.032 -5.400 2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.257 -6.252 0.692 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.673 -3.803 -0.977 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.433 -5.164 -0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.958 -3.498 -0.333 1.00 0.00 H new ATOM 548 N LEU A 38 0.450 -5.990 3.892 1.00 0.00 N ATOM 549 CA LEU A 38 0.890 -6.213 5.257 1.00 0.00 C ATOM 550 C LEU A 38 2.287 -6.836 5.306 1.00 0.00 C ATOM 551 O LEU A 38 3.014 -6.578 6.263 1.00 0.00 O ATOM 552 CB LEU A 38 -0.149 -7.107 5.957 1.00 0.00 C ATOM 553 CG LEU A 38 -1.551 -6.470 6.102 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.589 -7.548 6.418 1.00 0.00 C ATOM 555 CD2 LEU A 38 -1.587 -5.371 7.170 1.00 0.00 C ATOM 0 H LEU A 38 0.639 -6.774 3.267 1.00 0.00 H new ATOM 0 HA LEU A 38 0.965 -5.258 5.776 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.243 -8.038 5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.223 -7.366 6.948 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.792 -5.999 5.149 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.572 -7.088 6.518 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.611 -8.280 5.610 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.325 -8.045 7.351 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.593 -4.957 7.232 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.308 -5.793 8.136 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.885 -4.581 6.903 1.00 0.00 H new ATOM 567 N GLU A 39 2.692 -7.650 4.320 1.00 0.00 N ATOM 568 CA GLU A 39 3.918 -8.448 4.442 1.00 0.00 C ATOM 569 C GLU A 39 4.468 -8.833 3.060 1.00 0.00 C ATOM 570 O GLU A 39 3.700 -8.864 2.093 1.00 0.00 O ATOM 571 CB GLU A 39 3.580 -9.691 5.288 1.00 0.00 C ATOM 572 CG GLU A 39 4.551 -9.912 6.449 1.00 0.00 C ATOM 573 CD GLU A 39 4.021 -10.927 7.469 1.00 0.00 C ATOM 574 OE1 GLU A 39 2.794 -10.992 7.730 1.00 0.00 O ATOM 575 OE2 GLU A 39 4.856 -11.667 8.036 1.00 0.00 O ATOM 0 H GLU A 39 2.194 -7.772 3.438 1.00 0.00 H new ATOM 0 HA GLU A 39 4.702 -7.870 4.930 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.569 -9.590 5.683 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.585 -10.572 4.646 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.507 -10.259 6.058 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.737 -8.962 6.949 1.00 0.00 H new ATOM 582 N GLN A 40 5.767 -9.162 2.954 1.00 0.00 N ATOM 583 CA GLN A 40 6.452 -9.450 1.688 1.00 0.00 C ATOM 584 C GLN A 40 7.382 -10.672 1.818 1.00 0.00 C ATOM 585 O GLN A 40 8.515 -10.530 2.286 1.00 0.00 O ATOM 586 CB GLN A 40 7.289 -8.228 1.235 1.00 0.00 C ATOM 587 CG GLN A 40 6.521 -6.920 1.015 1.00 0.00 C ATOM 588 CD GLN A 40 7.443 -5.765 0.587 1.00 0.00 C ATOM 589 OE1 GLN A 40 8.517 -5.563 1.137 1.00 0.00 O ATOM 590 NE2 GLN A 40 7.072 -4.973 -0.409 1.00 0.00 N ATOM 0 H GLN A 40 6.381 -9.236 3.765 1.00 0.00 H new ATOM 0 HA GLN A 40 5.684 -9.668 0.946 1.00 0.00 H new ATOM 0 HB2 GLN A 40 8.063 -8.048 1.981 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.796 -8.487 0.306 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.757 -7.074 0.253 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.003 -6.647 1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.180 -5.128 -0.878 1.00 0.00 H new ATOM 0 HE22 GLN A 40 7.679 -4.209 -0.706 1.00 0.00 H new ATOM 599 N GLN A 41 6.957 -11.842 1.335 1.00 0.00 N ATOM 600 CA GLN A 41 7.807 -13.019 1.121 1.00 0.00 C ATOM 601 C GLN A 41 8.519 -12.869 -0.235 1.00 0.00 C ATOM 602 O GLN A 41 8.478 -11.789 -0.837 1.00 0.00 O ATOM 603 CB GLN A 41 6.945 -14.296 1.188 1.00 0.00 C ATOM 604 CG GLN A 41 6.344 -14.537 2.587 1.00 0.00 C ATOM 605 CD GLN A 41 7.159 -15.463 3.490 1.00 0.00 C ATOM 606 OE1 GLN A 41 8.131 -16.093 3.079 1.00 0.00 O ATOM 607 NE2 GLN A 41 6.785 -15.589 4.748 1.00 0.00 N ATOM 0 H GLN A 41 5.984 -12.003 1.074 1.00 0.00 H new ATOM 0 HA GLN A 41 8.566 -13.099 1.899 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.138 -14.223 0.458 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.554 -15.155 0.906 1.00 0.00 H new ATOM 0 HG2 GLN A 41 6.229 -13.575 3.087 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.345 -14.956 2.469 1.00 0.00 H new ATOM 0 HE21 GLN A 41 5.979 -15.069 5.095 1.00 0.00 H new ATOM 0 HE22 GLN A 41 7.302 -16.207 5.374 1.00 0.00 H new ATOM 616 N GLU A 42 9.182 -13.927 -0.723 1.00 0.00 N ATOM 617 CA GLU A 42 10.046 -13.920 -1.911 1.00 0.00 C ATOM 618 C GLU A 42 9.392 -13.262 -3.132 1.00 0.00 C ATOM 619 O GLU A 42 10.031 -12.479 -3.838 1.00 0.00 O ATOM 620 CB GLU A 42 10.519 -15.352 -2.226 1.00 0.00 C ATOM 621 CG GLU A 42 9.409 -16.232 -2.832 1.00 0.00 C ATOM 622 CD GLU A 42 9.663 -17.722 -2.666 1.00 0.00 C ATOM 623 OE1 GLU A 42 10.695 -18.215 -3.168 1.00 0.00 O ATOM 624 OE2 GLU A 42 8.801 -18.367 -2.023 1.00 0.00 O ATOM 0 H GLU A 42 9.129 -14.846 -0.284 1.00 0.00 H new ATOM 0 HA GLU A 42 10.912 -13.302 -1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.359 -15.307 -2.919 1.00 0.00 H new ATOM 0 HB3 GLU A 42 10.885 -15.817 -1.311 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.458 -15.978 -2.364 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.313 -16.003 -3.893 1.00 0.00 H new ATOM 631 N ASN A 43 8.115 -13.569 -3.354 1.00 0.00 N ATOM 632 CA ASN A 43 7.285 -13.094 -4.453 1.00 0.00 C ATOM 633 C ASN A 43 5.829 -12.963 -4.030 1.00 0.00 C ATOM 634 O ASN A 43 5.071 -12.275 -4.707 1.00 0.00 O ATOM 635 CB ASN A 43 7.350 -14.073 -5.643 1.00 0.00 C ATOM 636 CG ASN A 43 8.296 -13.613 -6.743 1.00 0.00 C ATOM 637 OD1 ASN A 43 8.438 -12.418 -7.011 1.00 0.00 O ATOM 638 ND2 ASN A 43 8.949 -14.541 -7.412 1.00 0.00 N ATOM 0 H ASN A 43 7.604 -14.195 -2.731 1.00 0.00 H new ATOM 0 HA ASN A 43 7.670 -12.117 -4.744 1.00 0.00 H new ATOM 0 HB2 ASN A 43 7.668 -15.052 -5.284 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.350 -14.196 -6.060 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.584 -14.275 -8.165 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.820 -15.525 -7.177 1.00 0.00 H new ATOM 645 N TRP A 44 5.419 -13.625 -2.949 1.00 0.00 N ATOM 646 CA TRP A 44 4.063 -13.584 -2.437 1.00 0.00 C ATOM 647 C TRP A 44 3.988 -12.493 -1.387 1.00 0.00 C ATOM 648 O TRP A 44 4.923 -12.369 -0.599 1.00 0.00 O ATOM 649 CB TRP A 44 3.718 -14.945 -1.835 1.00 0.00 C ATOM 650 CG TRP A 44 3.488 -15.998 -2.877 1.00 0.00 C ATOM 651 CD1 TRP A 44 4.432 -16.660 -3.585 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.212 -16.480 -3.384 1.00 0.00 C ATOM 653 NE1 TRP A 44 3.821 -17.505 -4.491 1.00 0.00 N ATOM 654 CE2 TRP A 44 2.448 -17.386 -4.456 1.00 0.00 C ATOM 655 CE3 TRP A 44 0.873 -16.231 -3.039 1.00 0.00 C ATOM 656 CZ2 TRP A 44 1.399 -17.966 -5.188 1.00 0.00 C ATOM 657 CZ3 TRP A 44 -0.189 -16.812 -3.747 1.00 0.00 C ATOM 658 CH2 TRP A 44 0.071 -17.650 -4.843 1.00 0.00 C ATOM 0 H TRP A 44 6.040 -14.217 -2.397 1.00 0.00 H new ATOM 0 HA TRP A 44 3.349 -13.368 -3.231 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.527 -15.262 -1.177 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.824 -14.849 -1.218 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.499 -16.545 -3.461 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.325 -18.140 -5.111 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.656 -15.576 -2.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.608 -18.644 -6.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.208 -16.615 -3.449 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.748 -18.052 -5.421 1.00 0.00 H new ATOM 669 N TRP A 45 2.904 -11.722 -1.351 1.00 0.00 N ATOM 670 CA TRP A 45 2.650 -10.679 -0.366 1.00 0.00 C ATOM 671 C TRP A 45 1.393 -11.042 0.393 1.00 0.00 C ATOM 672 O TRP A 45 0.509 -11.689 -0.165 1.00 0.00 O ATOM 673 CB TRP A 45 2.476 -9.323 -1.053 1.00 0.00 C ATOM 674 CG TRP A 45 3.704 -8.740 -1.671 1.00 0.00 C ATOM 675 CD1 TRP A 45 4.937 -9.288 -1.634 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.837 -7.502 -2.422 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.827 -8.483 -2.310 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.208 -7.351 -2.783 1.00 0.00 C ATOM 679 CE3 TRP A 45 2.943 -6.490 -2.839 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.674 -6.265 -3.530 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.405 -5.379 -3.574 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.766 -5.274 -3.922 1.00 0.00 C ATOM 0 H TRP A 45 2.151 -11.812 -2.034 1.00 0.00 H new ATOM 0 HA TRP A 45 3.495 -10.603 0.318 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.717 -9.426 -1.828 1.00 0.00 H new ATOM 0 HB3 TRP A 45 2.090 -8.614 -0.321 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.188 -10.219 -1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.815 -8.699 -2.442 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.895 -6.568 -2.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.717 -6.192 -3.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.713 -4.605 -3.871 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.111 -4.425 -4.494 1.00 0.00 H new ATOM 693 N PHE A 46 1.326 -10.638 1.654 1.00 0.00 N ATOM 694 CA PHE A 46 0.146 -10.810 2.477 1.00 0.00 C ATOM 695 C PHE A 46 -0.591 -9.482 2.452 1.00 0.00 C ATOM 696 O PHE A 46 0.037 -8.415 2.427 1.00 0.00 O ATOM 697 CB PHE A 46 0.576 -11.187 3.896 1.00 0.00 C ATOM 698 CG PHE A 46 -0.521 -11.551 4.877 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.341 -12.670 4.639 1.00 0.00 C ATOM 700 CD2 PHE A 46 -0.663 -10.832 6.080 1.00 0.00 C ATOM 701 CE1 PHE A 46 -2.315 -13.045 5.582 1.00 0.00 C ATOM 702 CE2 PHE A 46 -1.629 -11.215 7.026 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.453 -12.326 6.779 1.00 0.00 C ATOM 0 H PHE A 46 2.099 -10.178 2.135 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.504 -11.605 2.112 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.263 -12.031 3.828 1.00 0.00 H new ATOM 0 HB3 PHE A 46 1.138 -10.351 4.312 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.222 -13.242 3.731 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.026 -9.982 6.276 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.959 -13.889 5.384 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.738 -10.655 7.943 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.191 -12.626 7.509 1.00 0.00 H new ATOM 713 N GLY A 47 -1.916 -9.526 2.474 1.00 0.00 N ATOM 714 CA GLY A 47 -2.719 -8.326 2.504 1.00 0.00 C ATOM 715 C GLY A 47 -4.186 -8.657 2.692 1.00 0.00 C ATOM 716 O GLY A 47 -4.550 -9.821 2.851 1.00 0.00 O ATOM 0 H GLY A 47 -2.455 -10.392 2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.382 -7.679 3.314 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.584 -7.771 1.576 1.00 0.00 H new ATOM 720 N GLU A 48 -5.004 -7.611 2.706 1.00 0.00 N ATOM 721 CA GLU A 48 -6.359 -7.602 3.208 1.00 0.00 C ATOM 722 C GLU A 48 -7.268 -6.762 2.315 1.00 0.00 C ATOM 723 O GLU A 48 -7.011 -5.574 2.086 1.00 0.00 O ATOM 724 CB GLU A 48 -6.324 -7.058 4.635 1.00 0.00 C ATOM 725 CG GLU A 48 -7.702 -7.041 5.297 1.00 0.00 C ATOM 726 CD GLU A 48 -7.620 -6.562 6.741 1.00 0.00 C ATOM 727 OE1 GLU A 48 -6.701 -6.966 7.485 1.00 0.00 O ATOM 728 OE2 GLU A 48 -8.452 -5.702 7.105 1.00 0.00 O ATOM 0 H GLU A 48 -4.717 -6.701 2.346 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.769 -8.612 3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.646 -7.666 5.234 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.919 -6.046 4.623 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.370 -6.389 4.733 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.133 -8.042 5.268 1.00 0.00 H new ATOM 735 N VAL A 49 -8.302 -7.386 1.757 1.00 0.00 N ATOM 736 CA VAL A 49 -9.364 -6.732 0.988 1.00 0.00 C ATOM 737 C VAL A 49 -10.648 -7.547 1.167 1.00 0.00 C ATOM 738 O VAL A 49 -10.582 -8.717 1.539 1.00 0.00 O ATOM 739 CB VAL A 49 -8.908 -6.498 -0.468 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.724 -7.792 -1.232 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.786 -5.593 -1.327 1.00 0.00 C ATOM 0 H VAL A 49 -8.431 -8.395 1.829 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.584 -5.729 1.354 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.963 -5.977 -0.311 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.403 -7.571 -2.250 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.968 -8.402 -0.738 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.668 -8.336 -1.259 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.357 -5.511 -2.325 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.788 -6.017 -1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.842 -4.603 -0.873 1.00 0.00 H new ATOM 751 N HIS A 50 -11.822 -6.942 0.969 1.00 0.00 N ATOM 752 CA HIS A 50 -13.113 -7.649 1.009 1.00 0.00 C ATOM 753 C HIS A 50 -13.406 -8.208 2.409 1.00 0.00 C ATOM 754 O HIS A 50 -14.084 -9.226 2.563 1.00 0.00 O ATOM 755 CB HIS A 50 -13.218 -8.726 -0.105 1.00 0.00 C ATOM 756 CG HIS A 50 -13.135 -8.216 -1.526 1.00 0.00 C ATOM 757 ND1 HIS A 50 -12.991 -6.917 -1.919 1.00 0.00 N flip ATOM 758 CD2 HIS A 50 -13.166 -8.974 -2.675 1.00 0.00 C flip ATOM 759 CE1 HIS A 50 -12.968 -6.868 -3.304 1.00 0.00 C flip ATOM 760 NE2 HIS A 50 -13.057 -8.138 -3.722 1.00 0.00 N flip ATOM 0 H HIS A 50 -11.908 -5.944 0.775 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.895 -6.919 0.798 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -12.422 -9.456 0.046 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.163 -9.255 0.016 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -12.913 -6.114 -1.295 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -13.261 -10.049 -2.726 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -12.893 -5.985 -3.921 1.00 0.00 H new ATOM 768 N GLY A 51 -12.870 -7.550 3.443 1.00 0.00 N ATOM 769 CA GLY A 51 -13.007 -7.994 4.820 1.00 0.00 C ATOM 770 C GLY A 51 -12.252 -9.294 5.095 1.00 0.00 C ATOM 771 O GLY A 51 -12.523 -9.918 6.121 1.00 0.00 O ATOM 0 H GLY A 51 -12.328 -6.692 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.638 -7.215 5.488 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -14.063 -8.136 5.049 1.00 0.00 H new ATOM 775 N GLY A 52 -11.337 -9.721 4.217 1.00 0.00 N ATOM 776 CA GLY A 52 -10.548 -10.931 4.368 1.00 0.00 C ATOM 777 C GLY A 52 -9.068 -10.658 4.137 1.00 0.00 C ATOM 778 O GLY A 52 -8.703 -9.658 3.527 1.00 0.00 O ATOM 0 H GLY A 52 -11.125 -9.213 3.359 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.693 -11.340 5.368 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.896 -11.685 3.662 1.00 0.00 H new ATOM 782 N ARG A 53 -8.211 -11.559 4.614 1.00 0.00 N ATOM 783 CA ARG A 53 -6.751 -11.508 4.551 1.00 0.00 C ATOM 784 C ARG A 53 -6.243 -12.774 3.883 1.00 0.00 C ATOM 785 O ARG A 53 -6.893 -13.815 3.968 1.00 0.00 O ATOM 786 CB ARG A 53 -6.122 -11.385 5.960 1.00 0.00 C ATOM 787 CG ARG A 53 -5.688 -9.968 6.284 1.00 0.00 C ATOM 788 CD ARG A 53 -4.957 -9.770 7.611 1.00 0.00 C ATOM 789 NE ARG A 53 -5.783 -10.111 8.769 1.00 0.00 N ATOM 790 CZ ARG A 53 -5.361 -10.247 10.025 1.00 0.00 C ATOM 791 NH1 ARG A 53 -4.074 -10.075 10.330 1.00 0.00 N ATOM 792 NH2 ARG A 53 -6.246 -10.554 10.958 1.00 0.00 N ATOM 0 H ARG A 53 -8.540 -12.401 5.087 1.00 0.00 H new ATOM 0 HA ARG A 53 -6.463 -10.627 3.977 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.843 -11.720 6.706 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.261 -12.049 6.028 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.040 -9.617 5.481 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.572 -9.331 6.282 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -4.056 -10.384 7.620 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.636 -8.732 7.692 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.778 -10.259 8.598 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.404 -9.837 9.599 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.760 -10.181 11.295 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.227 -10.681 10.708 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -5.948 -10.664 11.927 1.00 0.00 H new ATOM 806 N GLY A 54 -5.059 -12.707 3.280 1.00 0.00 N ATOM 807 CA GLY A 54 -4.424 -13.857 2.672 1.00 0.00 C ATOM 808 C GLY A 54 -3.210 -13.456 1.843 1.00 0.00 C ATOM 809 O GLY A 54 -2.907 -12.273 1.677 1.00 0.00 O ATOM 0 H GLY A 54 -4.516 -11.847 3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.119 -14.558 3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.142 -14.377 2.038 1.00 0.00 H new ATOM 813 N TRP A 55 -2.500 -14.460 1.336 1.00 0.00 N ATOM 814 CA TRP A 55 -1.332 -14.310 0.481 1.00 0.00 C ATOM 815 C TRP A 55 -1.734 -14.166 -0.984 1.00 0.00 C ATOM 816 O TRP A 55 -2.743 -14.729 -1.413 1.00 0.00 O ATOM 817 CB TRP A 55 -0.423 -15.530 0.672 1.00 0.00 C ATOM 818 CG TRP A 55 0.307 -15.509 1.970 1.00 0.00 C ATOM 819 CD1 TRP A 55 -0.060 -16.136 3.110 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.490 -14.726 2.296 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.803 -15.773 4.126 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.765 -14.888 3.686 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.332 -13.852 1.572 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.800 -14.191 4.328 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.336 -13.135 2.209 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.578 -13.285 3.588 1.00 0.00 C ATOM 0 H TRP A 55 -2.733 -15.436 1.518 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.798 -13.402 0.761 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.024 -16.438 0.613 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.298 -15.571 -0.144 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -0.895 -16.813 3.211 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.737 -16.117 5.084 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.192 -13.740 0.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 2.996 -14.349 5.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 3.943 -12.449 1.636 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.353 -12.710 4.072 1.00 0.00 H new ATOM 837 N PHE A 56 -0.911 -13.488 -1.785 1.00 0.00 N ATOM 838 CA PHE A 56 -1.127 -13.400 -3.235 1.00 0.00 C ATOM 839 C PHE A 56 0.212 -13.219 -3.952 1.00 0.00 C ATOM 840 O PHE A 56 1.125 -12.653 -3.347 1.00 0.00 O ATOM 841 CB PHE A 56 -2.100 -12.253 -3.556 1.00 0.00 C ATOM 842 CG PHE A 56 -1.719 -10.902 -2.985 1.00 0.00 C ATOM 843 CD1 PHE A 56 -0.868 -10.041 -3.702 1.00 0.00 C ATOM 844 CD2 PHE A 56 -2.210 -10.506 -1.727 1.00 0.00 C ATOM 845 CE1 PHE A 56 -0.507 -8.797 -3.158 1.00 0.00 C ATOM 846 CE2 PHE A 56 -1.863 -9.254 -1.196 1.00 0.00 C ATOM 847 CZ PHE A 56 -1.009 -8.397 -1.908 1.00 0.00 C ATOM 0 H PHE A 56 -0.085 -12.989 -1.455 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.576 -14.327 -3.592 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.183 -12.161 -4.639 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.088 -12.521 -3.182 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.492 -10.336 -4.671 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -2.856 -11.167 -1.169 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.159 -8.145 -3.703 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.254 -8.949 -0.237 1.00 0.00 H new ATOM 0 HZ PHE A 56 -0.739 -7.435 -1.497 1.00 0.00 H new ATOM 857 N PRO A 57 0.382 -13.665 -5.213 1.00 0.00 N ATOM 858 CA PRO A 57 1.598 -13.364 -5.955 1.00 0.00 C ATOM 859 C PRO A 57 1.648 -11.855 -6.191 1.00 0.00 C ATOM 860 O PRO A 57 0.733 -11.292 -6.799 1.00 0.00 O ATOM 861 CB PRO A 57 1.527 -14.138 -7.275 1.00 0.00 C ATOM 862 CG PRO A 57 0.208 -14.911 -7.240 1.00 0.00 C ATOM 863 CD PRO A 57 -0.589 -14.322 -6.081 1.00 0.00 C ATOM 0 HA PRO A 57 2.500 -13.657 -5.417 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.559 -13.459 -8.127 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.374 -14.816 -7.376 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -0.333 -14.804 -8.180 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.383 -15.977 -7.092 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -1.333 -13.611 -6.441 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.128 -15.102 -5.543 1.00 0.00 H new ATOM 871 N LYS A 58 2.701 -11.173 -5.736 1.00 0.00 N ATOM 872 CA LYS A 58 2.788 -9.720 -5.862 1.00 0.00 C ATOM 873 C LYS A 58 2.755 -9.264 -7.307 1.00 0.00 C ATOM 874 O LYS A 58 2.484 -8.092 -7.566 1.00 0.00 O ATOM 875 CB LYS A 58 4.070 -9.184 -5.220 1.00 0.00 C ATOM 876 CG LYS A 58 5.261 -9.133 -6.192 1.00 0.00 C ATOM 877 CD LYS A 58 6.592 -8.956 -5.482 1.00 0.00 C ATOM 878 CE LYS A 58 7.779 -9.069 -6.424 1.00 0.00 C ATOM 879 NZ LYS A 58 8.723 -7.928 -6.377 1.00 0.00 N ATOM 0 H LYS A 58 3.504 -11.605 -5.278 1.00 0.00 H new ATOM 0 HA LYS A 58 1.914 -9.323 -5.345 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.883 -8.183 -4.832 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.332 -9.812 -4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.286 -10.052 -6.778 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.117 -8.312 -6.894 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.612 -7.981 -4.994 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.683 -9.707 -4.697 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.325 -9.983 -6.190 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.407 -9.172 -7.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.499 -8.091 -7.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.222 -7.053 -6.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.112 -7.838 -5.416 1.00 0.00 H new ATOM 893 N SER A 59 3.127 -10.131 -8.246 1.00 0.00 N ATOM 894 CA SER A 59 3.282 -9.733 -9.625 1.00 0.00 C ATOM 895 C SER A 59 1.915 -9.273 -10.175 1.00 0.00 C ATOM 896 O SER A 59 1.845 -8.511 -11.137 1.00 0.00 O ATOM 897 CB SER A 59 3.904 -10.884 -10.440 1.00 0.00 C ATOM 898 OG SER A 59 4.166 -12.040 -9.652 1.00 0.00 O ATOM 0 H SER A 59 3.325 -11.115 -8.066 1.00 0.00 H new ATOM 0 HA SER A 59 3.968 -8.890 -9.707 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.231 -11.151 -11.255 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.834 -10.541 -10.893 1.00 0.00 H new ATOM 0 HG SER A 59 4.557 -12.739 -10.217 1.00 0.00 H new ATOM 904 N TYR A 60 0.828 -9.696 -9.521 1.00 0.00 N ATOM 905 CA TYR A 60 -0.553 -9.409 -9.846 1.00 0.00 C ATOM 906 C TYR A 60 -0.973 -8.026 -9.351 1.00 0.00 C ATOM 907 O TYR A 60 -2.121 -7.659 -9.577 1.00 0.00 O ATOM 908 CB TYR A 60 -1.456 -10.478 -9.198 1.00 0.00 C ATOM 909 CG TYR A 60 -1.401 -11.871 -9.809 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.178 -12.489 -10.144 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.604 -12.561 -10.055 1.00 0.00 C ATOM 912 CE1 TYR A 60 -0.149 -13.734 -10.776 1.00 0.00 C ATOM 913 CE2 TYR A 60 -2.586 -13.819 -10.681 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.355 -14.404 -11.061 1.00 0.00 C ATOM 915 OH TYR A 60 -1.297 -15.612 -11.677 1.00 0.00 O ATOM 0 H TYR A 60 0.907 -10.289 -8.695 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.658 -9.424 -10.931 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.190 -10.557 -8.144 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.487 -10.126 -9.241 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.751 -11.991 -9.908 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.545 -12.121 -9.761 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.796 -14.182 -11.046 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.513 -14.340 -10.872 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.205 -15.956 -11.809 1.00 0.00 H new ATOM 925 N VAL A 61 -0.113 -7.262 -8.670 1.00 0.00 N ATOM 926 CA VAL A 61 -0.474 -5.986 -8.062 1.00 0.00 C ATOM 927 C VAL A 61 0.567 -4.914 -8.410 1.00 0.00 C ATOM 928 O VAL A 61 1.600 -5.202 -9.025 1.00 0.00 O ATOM 929 CB VAL A 61 -0.719 -6.158 -6.540 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.613 -7.362 -6.191 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.575 -6.271 -5.707 1.00 0.00 C ATOM 0 H VAL A 61 0.864 -7.519 -8.526 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.418 -5.633 -8.477 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.235 -5.235 -6.274 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.740 -7.419 -5.110 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.587 -7.242 -6.665 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.145 -8.279 -6.550 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.321 -6.389 -4.654 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.148 -7.136 -6.041 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.172 -5.368 -5.837 1.00 0.00 H new ATOM 941 N LYS A 62 0.329 -3.670 -7.995 1.00 0.00 N ATOM 942 CA LYS A 62 1.268 -2.553 -8.032 1.00 0.00 C ATOM 943 C LYS A 62 1.209 -1.854 -6.678 1.00 0.00 C ATOM 944 O LYS A 62 0.111 -1.597 -6.190 1.00 0.00 O ATOM 945 CB LYS A 62 0.914 -1.587 -9.184 1.00 0.00 C ATOM 946 CG LYS A 62 -0.547 -1.082 -9.192 1.00 0.00 C ATOM 947 CD LYS A 62 -0.822 0.059 -10.175 1.00 0.00 C ATOM 948 CE LYS A 62 -0.158 1.356 -9.694 1.00 0.00 C ATOM 949 NZ LYS A 62 -0.712 2.555 -10.352 1.00 0.00 N ATOM 0 H LYS A 62 -0.574 -3.402 -7.603 1.00 0.00 H new ATOM 0 HA LYS A 62 2.282 -2.907 -8.218 1.00 0.00 H new ATOM 0 HB2 LYS A 62 1.579 -0.725 -9.132 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.114 -2.088 -10.131 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -1.205 -1.917 -9.432 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.808 -0.749 -8.187 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -0.444 -0.205 -11.163 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -1.897 0.209 -10.275 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -0.285 1.447 -8.615 1.00 0.00 H new ATOM 0 HE3 LYS A 62 0.914 1.304 -9.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -0.229 3.403 -9.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -0.568 2.485 -11.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -1.730 2.623 -10.149 1.00 0.00 H new ATOM 963 N ILE A 63 2.344 -1.528 -6.059 1.00 0.00 N ATOM 964 CA ILE A 63 2.359 -0.630 -4.907 1.00 0.00 C ATOM 965 C ILE A 63 1.852 0.733 -5.371 1.00 0.00 C ATOM 966 O ILE A 63 1.987 1.091 -6.547 1.00 0.00 O ATOM 967 CB ILE A 63 3.787 -0.582 -4.308 1.00 0.00 C ATOM 968 CG1 ILE A 63 3.971 -1.820 -3.414 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.157 0.741 -3.618 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.160 -1.811 -2.435 1.00 0.00 C ATOM 0 H ILE A 63 3.263 -1.872 -6.337 1.00 0.00 H new ATOM 0 HA ILE A 63 1.704 -0.979 -4.109 1.00 0.00 H new ATOM 0 HB ILE A 63 4.503 -0.614 -5.129 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.058 -1.957 -2.835 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.072 -2.692 -4.061 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.174 0.678 -3.231 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.093 1.557 -4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.467 0.928 -2.795 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.171 -2.742 -1.868 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.091 -1.715 -2.994 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.060 -0.970 -1.749 1.00 0.00 H new ATOM 982 N ILE A 64 1.276 1.493 -4.442 1.00 0.00 N ATOM 983 CA ILE A 64 0.736 2.812 -4.713 1.00 0.00 C ATOM 984 C ILE A 64 1.426 3.825 -3.792 1.00 0.00 C ATOM 985 O ILE A 64 1.708 3.497 -2.636 1.00 0.00 O ATOM 986 CB ILE A 64 -0.799 2.849 -4.534 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.541 1.505 -4.618 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.388 3.770 -5.610 1.00 0.00 C ATOM 989 CD1 ILE A 64 -2.932 1.634 -3.999 1.00 0.00 C ATOM 0 H ILE A 64 1.173 1.201 -3.470 1.00 0.00 H new ATOM 0 HA ILE A 64 0.933 3.071 -5.753 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.947 3.198 -3.512 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.625 1.192 -5.659 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.973 0.734 -4.098 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.472 3.810 -5.501 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.975 4.772 -5.497 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.137 3.383 -6.598 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -3.449 0.677 -4.064 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.839 1.926 -2.953 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.501 2.391 -4.538 1.00 0.00 H new ATOM 1001 N PRO A 65 1.692 5.055 -4.260 1.00 0.00 N ATOM 1002 CA PRO A 65 2.335 6.104 -3.479 1.00 0.00 C ATOM 1003 C PRO A 65 1.311 6.911 -2.660 1.00 0.00 C ATOM 1004 O PRO A 65 1.251 8.147 -2.712 1.00 0.00 O ATOM 1005 CB PRO A 65 3.080 6.931 -4.518 1.00 0.00 C ATOM 1006 CG PRO A 65 2.181 6.857 -5.749 1.00 0.00 C ATOM 1007 CD PRO A 65 1.494 5.497 -5.630 1.00 0.00 C ATOM 0 HA PRO A 65 3.017 5.720 -2.720 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.221 7.960 -4.186 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.070 6.523 -4.720 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.455 7.670 -5.762 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.760 6.932 -6.670 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.432 5.577 -5.863 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.922 4.783 -6.334 1.00 0.00 H new