USER MOD reduce.3.24.130724 H: found=0, std=0, add=602, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 602 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 40 CYS SG : rot -153:sc= 1.09 USER MOD Set 1.2: A 43 CYS SG : rot -95:sc= -1.33 USER MOD Set 1.3: A 70 CYS SG : rot -81:sc= 1.4 USER MOD Set 1.4: A 73 CYS SG : rot 24:sc= -1.28! USER MOD Set 2.1: A 32 THR OG1 : rot 180:sc= 0.0951 USER MOD Set 2.2: A 34 THR OG1 : rot -45:sc= 0.102 USER MOD Set 3.1: A 29 CYS SG : rot -99:sc= -1.52! USER MOD Set 3.2: A 48 CYS SG : rot -148:sc= -0.253 USER MOD Set 4.1: A 24 CYS SG : rot -152:sc= -0.852 USER MOD Set 4.2: A 27 CYS SG : rot 180:sc= -0.546 USER MOD Set 4.3: A 51 CYS SG : rot 108:sc= 1.3 USER MOD Set 5.1: A 16 GLN : amide:sc= -3.92! C(o=-6.6!,f=-5.5!) USER MOD Set 5.2: A 25 ASN : amide:sc= -2.65! K(o=-6.6!,f=-5.1) USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.0526 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 167:sc= 0 (180deg=-0.179) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0155) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= -0.288 K(o=-0.29,f=-0.91) USER MOD Single : A 39 HIS : no HD1:sc= 1.1 K(o=1.1,f=-4.7!) USER MOD Single : A 42 ASN : amide:sc= -22.4! C(o=-22!,f=-33!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -80:sc= 1.07 USER MOD Single : A 54 HIS : no HD1:sc= -0.541 K(o=-0.54,f=0.12) USER MOD Single : A 60 MET CE :methyl -143:sc= -0.181 (180deg=-0.533) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 130:sc= -2.59! USER MOD Single : A 79 SER OG : rot 98:sc= 0.387 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 81 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 82 MET CE :methyl -164:sc= -0.077 (180deg=-0.453) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.474 23.847 -20.130 1.00 0.00 N ATOM 2 CA GLY A 1 7.935 24.091 -20.269 1.00 0.00 C ATOM 3 C GLY A 1 8.636 22.994 -21.044 1.00 0.00 C ATOM 4 O GLY A 1 8.129 21.876 -21.143 1.00 0.00 O ATOM 0 H1 GLY A 1 5.955 24.465 -20.786 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.265 22.853 -20.353 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.179 24.053 -19.154 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.094 25.045 -20.772 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.382 24.174 -19.278 1.00 0.00 H new ATOM 10 N PRO A 2 9.815 23.287 -21.610 1.00 0.00 N ATOM 11 CA PRO A 2 10.590 22.313 -22.384 1.00 0.00 C ATOM 12 C PRO A 2 11.226 21.241 -21.503 1.00 0.00 C ATOM 13 O PRO A 2 11.862 20.313 -22.003 1.00 0.00 O ATOM 14 CB PRO A 2 11.669 23.170 -23.045 1.00 0.00 C ATOM 15 CG PRO A 2 11.843 24.330 -22.126 1.00 0.00 C ATOM 16 CD PRO A 2 10.485 24.598 -21.538 1.00 0.00 C ATOM 0 HA PRO A 2 9.967 21.764 -23.090 1.00 0.00 H new ATOM 0 HB2 PRO A 2 12.599 22.615 -23.163 1.00 0.00 H new ATOM 0 HB3 PRO A 2 11.363 23.495 -24.040 1.00 0.00 H new ATOM 0 HG2 PRO A 2 12.569 24.104 -21.345 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.215 25.202 -22.664 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.556 24.957 -20.511 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.945 25.357 -22.104 1.00 0.00 H new ATOM 24 N LEU A 3 11.051 21.373 -20.191 1.00 0.00 N ATOM 25 CA LEU A 3 11.609 20.414 -19.245 1.00 0.00 C ATOM 26 C LEU A 3 10.713 19.184 -19.126 1.00 0.00 C ATOM 27 O LEU A 3 9.487 19.293 -19.144 1.00 0.00 O ATOM 28 CB LEU A 3 11.780 21.065 -17.871 1.00 0.00 C ATOM 29 CG LEU A 3 12.583 22.365 -17.866 1.00 0.00 C ATOM 30 CD1 LEU A 3 12.729 22.899 -16.449 1.00 0.00 C ATOM 31 CD2 LEU A 3 13.950 22.151 -18.499 1.00 0.00 C ATOM 0 H LEU A 3 10.527 22.135 -19.760 1.00 0.00 H new ATOM 0 HA LEU A 3 12.584 20.099 -19.617 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.792 21.264 -17.455 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.268 20.352 -17.206 1.00 0.00 H new ATOM 0 HG LEU A 3 12.042 23.104 -18.457 1.00 0.00 H new ATOM 0 HD11 LEU A 3 13.304 23.825 -16.467 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.742 23.093 -16.030 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.246 22.163 -15.834 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.507 23.088 -18.487 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.498 21.395 -17.936 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.826 21.817 -19.529 1.00 0.00 H new ATOM 43 N GLY A 4 11.334 18.017 -19.003 1.00 0.00 N ATOM 44 CA GLY A 4 10.577 16.785 -18.881 1.00 0.00 C ATOM 45 C GLY A 4 11.382 15.673 -18.239 1.00 0.00 C ATOM 46 O GLY A 4 12.404 15.247 -18.778 1.00 0.00 O ATOM 0 H GLY A 4 12.347 17.902 -18.986 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.681 16.970 -18.289 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.246 16.466 -19.869 1.00 0.00 H new ATOM 50 N SER A 5 10.919 15.201 -17.087 1.00 0.00 N ATOM 51 CA SER A 5 11.603 14.131 -16.372 1.00 0.00 C ATOM 52 C SER A 5 10.612 13.081 -15.885 1.00 0.00 C ATOM 53 O SER A 5 9.424 13.361 -15.721 1.00 0.00 O ATOM 54 CB SER A 5 12.385 14.699 -15.185 1.00 0.00 C ATOM 55 OG SER A 5 11.508 15.166 -14.175 1.00 0.00 O ATOM 0 H SER A 5 10.074 15.542 -16.629 1.00 0.00 H new ATOM 0 HA SER A 5 12.299 13.655 -17.063 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.040 13.930 -14.775 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.024 15.515 -15.523 1.00 0.00 H new ATOM 0 HG SER A 5 12.031 15.522 -13.427 1.00 0.00 H new ATOM 61 N MET A 6 11.108 11.871 -15.652 1.00 0.00 N ATOM 62 CA MET A 6 10.267 10.777 -15.182 1.00 0.00 C ATOM 63 C MET A 6 10.759 10.261 -13.834 1.00 0.00 C ATOM 64 O MET A 6 11.956 10.293 -13.547 1.00 0.00 O ATOM 65 CB MET A 6 10.258 9.639 -16.205 1.00 0.00 C ATOM 66 CG MET A 6 9.673 10.038 -17.551 1.00 0.00 C ATOM 67 SD MET A 6 9.486 8.638 -18.672 1.00 0.00 S ATOM 68 CE MET A 6 8.069 7.815 -17.950 1.00 0.00 C ATOM 0 H MET A 6 12.089 11.623 -15.781 1.00 0.00 H new ATOM 0 HA MET A 6 9.251 11.154 -15.060 1.00 0.00 H new ATOM 0 HB2 MET A 6 11.278 9.285 -16.352 1.00 0.00 H new ATOM 0 HB3 MET A 6 9.686 8.803 -15.802 1.00 0.00 H new ATOM 0 HG2 MET A 6 8.701 10.506 -17.396 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.316 10.786 -18.015 1.00 0.00 H new ATOM 0 HE1 MET A 6 7.686 7.070 -18.648 1.00 0.00 H new ATOM 0 HE2 MET A 6 8.366 7.325 -17.023 1.00 0.00 H new ATOM 0 HE3 MET A 6 7.291 8.548 -17.739 1.00 0.00 H new ATOM 78 N GLY A 7 9.834 9.786 -13.009 1.00 0.00 N ATOM 79 CA GLY A 7 10.207 9.273 -11.705 1.00 0.00 C ATOM 80 C GLY A 7 9.010 8.994 -10.818 1.00 0.00 C ATOM 81 O GLY A 7 8.414 7.918 -10.888 1.00 0.00 O ATOM 0 H GLY A 7 8.836 9.747 -13.218 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.781 8.355 -11.832 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.860 9.992 -11.210 1.00 0.00 H new ATOM 85 N GLU A 8 8.662 9.960 -9.973 1.00 0.00 N ATOM 86 CA GLU A 8 7.533 9.812 -9.060 1.00 0.00 C ATOM 87 C GLU A 8 6.215 9.706 -9.813 1.00 0.00 C ATOM 88 O GLU A 8 5.192 9.340 -9.234 1.00 0.00 O ATOM 89 CB GLU A 8 7.487 10.971 -8.063 1.00 0.00 C ATOM 90 CG GLU A 8 8.688 11.013 -7.134 1.00 0.00 C ATOM 91 CD GLU A 8 8.581 12.105 -6.089 1.00 0.00 C ATOM 92 OE1 GLU A 8 7.648 12.930 -6.187 1.00 0.00 O ATOM 93 OE2 GLU A 8 9.429 12.135 -5.172 1.00 0.00 O ATOM 0 H GLU A 8 9.146 10.855 -9.901 1.00 0.00 H new ATOM 0 HA GLU A 8 7.677 8.883 -8.509 1.00 0.00 H new ATOM 0 HB2 GLU A 8 7.428 11.911 -8.612 1.00 0.00 H new ATOM 0 HB3 GLU A 8 6.578 10.892 -7.467 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.791 10.049 -6.637 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.592 11.166 -7.723 1.00 0.00 H new ATOM 100 N LYS A 9 6.240 9.997 -11.109 1.00 0.00 N ATOM 101 CA LYS A 9 5.035 9.893 -11.920 1.00 0.00 C ATOM 102 C LYS A 9 4.556 8.443 -11.939 1.00 0.00 C ATOM 103 O LYS A 9 3.488 8.133 -12.466 1.00 0.00 O ATOM 104 CB LYS A 9 5.303 10.381 -13.345 1.00 0.00 C ATOM 105 CG LYS A 9 5.634 11.861 -13.423 1.00 0.00 C ATOM 106 CD LYS A 9 5.789 12.324 -14.862 1.00 0.00 C ATOM 107 CE LYS A 9 6.216 13.781 -14.934 1.00 0.00 C ATOM 108 NZ LYS A 9 5.074 14.679 -15.260 1.00 0.00 N ATOM 0 H LYS A 9 7.071 10.303 -11.615 1.00 0.00 H new ATOM 0 HA LYS A 9 4.259 10.523 -11.484 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.129 9.809 -13.768 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.427 10.179 -13.961 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.846 12.437 -12.938 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.556 12.058 -12.875 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.527 11.702 -15.368 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.845 12.194 -15.391 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.651 14.079 -13.980 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.994 13.894 -15.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.407 15.663 -15.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.674 14.411 -16.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.342 14.590 -14.526 1.00 0.00 H new ATOM 122 N GLN A 10 5.363 7.564 -11.342 1.00 0.00 N ATOM 123 CA GLN A 10 5.052 6.144 -11.258 1.00 0.00 C ATOM 124 C GLN A 10 3.828 5.902 -10.379 1.00 0.00 C ATOM 125 O GLN A 10 3.665 6.538 -9.338 1.00 0.00 O ATOM 126 CB GLN A 10 6.261 5.403 -10.684 1.00 0.00 C ATOM 127 CG GLN A 10 6.026 3.920 -10.452 1.00 0.00 C ATOM 128 CD GLN A 10 7.243 3.226 -9.871 1.00 0.00 C ATOM 129 OE1 GLN A 10 8.320 3.815 -9.776 1.00 0.00 O ATOM 130 NE2 GLN A 10 7.077 1.969 -9.477 1.00 0.00 N ATOM 0 H GLN A 10 6.248 7.820 -10.905 1.00 0.00 H new ATOM 0 HA GLN A 10 4.826 5.772 -12.257 1.00 0.00 H new ATOM 0 HB2 GLN A 10 7.104 5.524 -11.364 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.544 5.867 -9.739 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.180 3.790 -9.777 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.756 3.446 -11.396 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.166 1.520 -9.574 1.00 0.00 H new ATOM 0 HE22 GLN A 10 7.860 1.452 -9.077 1.00 0.00 H new ATOM 139 N SER A 11 2.971 4.977 -10.800 1.00 0.00 N ATOM 140 CA SER A 11 1.768 4.652 -10.042 1.00 0.00 C ATOM 141 C SER A 11 2.133 4.056 -8.688 1.00 0.00 C ATOM 142 O SER A 11 3.201 3.466 -8.528 1.00 0.00 O ATOM 143 CB SER A 11 0.892 3.673 -10.824 1.00 0.00 C ATOM 144 OG SER A 11 0.603 4.169 -12.120 1.00 0.00 O ATOM 0 H SER A 11 3.087 4.441 -11.660 1.00 0.00 H new ATOM 0 HA SER A 11 1.208 5.573 -9.880 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.399 2.711 -10.904 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.038 3.499 -10.282 1.00 0.00 H new ATOM 0 HG SER A 11 0.043 3.524 -12.600 1.00 0.00 H new ATOM 150 N LYS A 12 1.244 4.212 -7.713 1.00 0.00 N ATOM 151 CA LYS A 12 1.486 3.686 -6.376 1.00 0.00 C ATOM 152 C LYS A 12 0.381 2.719 -5.958 1.00 0.00 C ATOM 153 O LYS A 12 -0.804 3.001 -6.134 1.00 0.00 O ATOM 154 CB LYS A 12 1.589 4.833 -5.370 1.00 0.00 C ATOM 155 CG LYS A 12 2.756 5.772 -5.638 1.00 0.00 C ATOM 156 CD LYS A 12 2.892 6.822 -4.548 1.00 0.00 C ATOM 157 CE LYS A 12 3.984 7.828 -4.878 1.00 0.00 C ATOM 158 NZ LYS A 12 5.339 7.210 -4.846 1.00 0.00 N ATOM 0 H LYS A 12 0.353 4.696 -7.823 1.00 0.00 H new ATOM 0 HA LYS A 12 2.428 3.139 -6.392 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.661 5.405 -5.387 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.690 4.418 -4.367 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.679 5.196 -5.706 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.615 6.263 -6.601 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.942 7.342 -4.422 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.118 6.336 -3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.801 8.251 -5.866 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.945 8.653 -4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.060 7.945 -4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.491 6.755 -3.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.413 6.497 -5.600 1.00 0.00 H new ATOM 172 N GLY A 13 0.780 1.581 -5.400 1.00 0.00 N ATOM 173 CA GLY A 13 -0.185 0.590 -4.959 1.00 0.00 C ATOM 174 C GLY A 13 -0.744 -0.231 -6.104 1.00 0.00 C ATOM 175 O GLY A 13 -1.876 -0.709 -6.038 1.00 0.00 O ATOM 0 H GLY A 13 1.756 1.327 -5.245 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.288 -0.076 -4.237 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.004 1.091 -4.442 1.00 0.00 H new ATOM 179 N TYR A 14 0.049 -0.395 -7.158 1.00 0.00 N ATOM 180 CA TYR A 14 -0.385 -1.163 -8.319 1.00 0.00 C ATOM 181 C TYR A 14 -0.263 -2.661 -8.061 1.00 0.00 C ATOM 182 O TYR A 14 0.820 -3.167 -7.767 1.00 0.00 O ATOM 183 CB TYR A 14 0.433 -0.782 -9.549 1.00 0.00 C ATOM 184 CG TYR A 14 -0.016 -1.483 -10.810 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.077 -0.992 -11.560 1.00 0.00 C ATOM 186 CD2 TYR A 14 0.617 -2.639 -11.248 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.495 -1.631 -12.711 1.00 0.00 C ATOM 188 CE2 TYR A 14 0.207 -3.285 -12.399 1.00 0.00 C ATOM 189 CZ TYR A 14 -0.850 -2.778 -13.126 1.00 0.00 C ATOM 190 OH TYR A 14 -1.264 -3.418 -14.271 1.00 0.00 O ATOM 0 H TYR A 14 0.990 -0.009 -7.232 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.433 -0.927 -8.502 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.369 0.296 -9.699 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.482 -1.017 -9.366 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.584 -0.095 -11.237 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.443 -3.040 -10.680 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.322 -1.235 -13.283 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.711 -4.182 -12.727 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.705 -4.208 -14.424 1.00 0.00 H new ATOM 200 N TRP A 15 -1.382 -3.362 -8.180 1.00 0.00 N ATOM 201 CA TRP A 15 -1.410 -4.806 -7.967 1.00 0.00 C ATOM 202 C TRP A 15 -1.203 -5.549 -9.283 1.00 0.00 C ATOM 203 O TRP A 15 -2.005 -5.425 -10.209 1.00 0.00 O ATOM 204 CB TRP A 15 -2.738 -5.224 -7.335 1.00 0.00 C ATOM 205 CG TRP A 15 -3.934 -4.667 -8.041 1.00 0.00 C ATOM 206 CD1 TRP A 15 -4.540 -5.175 -9.153 1.00 0.00 C ATOM 207 CD2 TRP A 15 -4.672 -3.494 -7.681 1.00 0.00 C ATOM 208 NE1 TRP A 15 -5.609 -4.388 -9.509 1.00 0.00 N ATOM 209 CE2 TRP A 15 -5.712 -3.350 -8.619 1.00 0.00 C ATOM 210 CE3 TRP A 15 -4.556 -2.551 -6.655 1.00 0.00 C ATOM 211 CZ2 TRP A 15 -6.627 -2.302 -8.562 1.00 0.00 C ATOM 212 CZ3 TRP A 15 -5.465 -1.511 -6.599 1.00 0.00 C ATOM 213 CH2 TRP A 15 -6.489 -1.395 -7.547 1.00 0.00 C ATOM 0 H TRP A 15 -2.285 -2.955 -8.423 1.00 0.00 H new ATOM 0 HA TRP A 15 -0.597 -5.066 -7.289 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.803 -6.312 -7.330 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.755 -4.899 -6.295 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.226 -6.066 -9.677 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.225 -4.550 -10.305 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.770 -2.634 -5.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -7.417 -2.208 -9.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.384 -0.776 -5.812 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -7.185 -0.572 -7.475 1.00 0.00 H new ATOM 224 N GLN A 16 -0.134 -6.337 -9.353 1.00 0.00 N ATOM 225 CA GLN A 16 0.165 -7.121 -10.546 1.00 0.00 C ATOM 226 C GLN A 16 -0.615 -8.433 -10.525 1.00 0.00 C ATOM 227 O GLN A 16 -0.641 -9.145 -9.521 1.00 0.00 O ATOM 228 CB GLN A 16 1.667 -7.394 -10.650 1.00 0.00 C ATOM 229 CG GLN A 16 2.065 -8.135 -11.916 1.00 0.00 C ATOM 230 CD GLN A 16 3.561 -8.365 -12.010 1.00 0.00 C ATOM 231 OE1 GLN A 16 4.330 -7.864 -11.190 1.00 0.00 O ATOM 232 NE2 GLN A 16 3.981 -9.126 -13.013 1.00 0.00 N ATOM 0 H GLN A 16 0.540 -6.449 -8.596 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.139 -6.547 -11.421 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.204 -6.446 -10.610 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.983 -7.976 -9.784 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.551 -9.095 -11.948 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.733 -7.567 -12.785 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.308 -9.521 -13.670 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.977 -9.316 -13.127 1.00 0.00 H new ATOM 241 N GLU A 17 -1.277 -8.718 -11.643 1.00 0.00 N ATOM 242 CA GLU A 17 -2.103 -9.914 -11.785 1.00 0.00 C ATOM 243 C GLU A 17 -1.314 -11.207 -11.600 1.00 0.00 C ATOM 244 O GLU A 17 -0.106 -11.260 -11.833 1.00 0.00 O ATOM 245 CB GLU A 17 -2.791 -9.920 -13.151 1.00 0.00 C ATOM 246 CG GLU A 17 -3.745 -8.753 -13.355 1.00 0.00 C ATOM 247 CD GLU A 17 -4.476 -8.818 -14.682 1.00 0.00 C ATOM 248 OE1 GLU A 17 -4.110 -9.667 -15.520 1.00 0.00 O ATOM 249 OE2 GLU A 17 -5.415 -8.020 -14.881 1.00 0.00 O ATOM 0 H GLU A 17 -1.256 -8.128 -12.475 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.848 -9.876 -10.990 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.031 -9.898 -13.932 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.341 -10.854 -13.268 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.473 -8.739 -12.544 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.187 -7.819 -13.298 1.00 0.00 H new ATOM 256 N ASP A 18 -2.029 -12.251 -11.190 1.00 0.00 N ATOM 257 CA ASP A 18 -1.442 -13.570 -10.977 1.00 0.00 C ATOM 258 C ASP A 18 -0.737 -14.069 -12.235 1.00 0.00 C ATOM 259 O ASP A 18 0.360 -14.624 -12.165 1.00 0.00 O ATOM 260 CB ASP A 18 -2.547 -14.560 -10.604 1.00 0.00 C ATOM 261 CG ASP A 18 -3.266 -14.168 -9.329 1.00 0.00 C ATOM 262 OD1 ASP A 18 -2.899 -13.133 -8.735 1.00 0.00 O ATOM 263 OD2 ASP A 18 -4.205 -14.890 -8.932 1.00 0.00 O ATOM 0 H ASP A 18 -3.029 -12.207 -10.996 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.709 -13.492 -10.174 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.267 -14.621 -11.420 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.116 -15.554 -10.484 1.00 0.00 H new ATOM 268 N GLU A 19 -1.391 -13.898 -13.378 1.00 0.00 N ATOM 269 CA GLU A 19 -0.848 -14.359 -14.653 1.00 0.00 C ATOM 270 C GLU A 19 0.396 -13.584 -15.072 1.00 0.00 C ATOM 271 O GLU A 19 1.365 -14.170 -15.553 1.00 0.00 O ATOM 272 CB GLU A 19 -1.912 -14.250 -15.743 1.00 0.00 C ATOM 273 CG GLU A 19 -3.081 -15.200 -15.546 1.00 0.00 C ATOM 274 CD GLU A 19 -4.095 -15.115 -16.669 1.00 0.00 C ATOM 275 OE1 GLU A 19 -3.983 -14.191 -17.501 1.00 0.00 O ATOM 276 OE2 GLU A 19 -5.003 -15.972 -16.715 1.00 0.00 O ATOM 0 H GLU A 19 -2.301 -13.442 -13.449 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.554 -15.400 -14.519 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.287 -13.227 -15.773 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.451 -14.449 -16.711 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.707 -16.221 -15.476 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.572 -14.975 -14.600 1.00 0.00 H new ATOM 283 N ASP A 20 0.370 -12.272 -14.891 1.00 0.00 N ATOM 284 CA ASP A 20 1.511 -11.439 -15.258 1.00 0.00 C ATOM 285 C ASP A 20 2.715 -11.759 -14.379 1.00 0.00 C ATOM 286 O ASP A 20 3.862 -11.709 -14.825 1.00 0.00 O ATOM 287 CB ASP A 20 1.151 -9.956 -15.149 1.00 0.00 C ATOM 288 CG ASP A 20 0.105 -9.542 -16.165 1.00 0.00 C ATOM 289 OD1 ASP A 20 -0.151 -10.323 -17.105 1.00 0.00 O ATOM 290 OD2 ASP A 20 -0.458 -8.436 -16.021 1.00 0.00 O ATOM 0 H ASP A 20 -0.420 -11.762 -14.496 1.00 0.00 H new ATOM 0 HA ASP A 20 1.773 -11.656 -16.294 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.782 -9.747 -14.145 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.049 -9.355 -15.290 1.00 0.00 H new ATOM 295 N ALA A 21 2.433 -12.101 -13.127 1.00 0.00 N ATOM 296 CA ALA A 21 3.476 -12.447 -12.171 1.00 0.00 C ATOM 297 C ALA A 21 3.395 -13.926 -11.802 1.00 0.00 C ATOM 298 O ALA A 21 2.991 -14.285 -10.696 1.00 0.00 O ATOM 299 CB ALA A 21 3.359 -11.580 -10.925 1.00 0.00 C ATOM 0 H ALA A 21 1.486 -12.146 -12.750 1.00 0.00 H new ATOM 0 HA ALA A 21 4.445 -12.262 -12.634 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.145 -11.849 -10.219 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.463 -10.531 -11.201 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.385 -11.738 -10.462 1.00 0.00 H new ATOM 305 N PRO A 22 3.789 -14.804 -12.739 1.00 0.00 N ATOM 306 CA PRO A 22 3.771 -16.257 -12.533 1.00 0.00 C ATOM 307 C PRO A 22 4.851 -16.722 -11.567 1.00 0.00 C ATOM 308 O PRO A 22 4.827 -17.853 -11.079 1.00 0.00 O ATOM 309 CB PRO A 22 4.038 -16.812 -13.931 1.00 0.00 C ATOM 310 CG PRO A 22 4.822 -15.745 -14.611 1.00 0.00 C ATOM 311 CD PRO A 22 4.290 -14.443 -14.077 1.00 0.00 C ATOM 0 HA PRO A 22 2.832 -16.593 -12.093 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.596 -17.748 -13.887 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.108 -17.020 -14.460 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.887 -15.848 -14.401 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.703 -15.802 -15.693 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.069 -13.682 -14.023 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.497 -14.043 -14.709 1.00 0.00 H new ATOM 319 N ALA A 23 5.788 -15.829 -11.288 1.00 0.00 N ATOM 320 CA ALA A 23 6.881 -16.119 -10.369 1.00 0.00 C ATOM 321 C ALA A 23 7.087 -14.953 -9.414 1.00 0.00 C ATOM 322 O ALA A 23 6.706 -13.822 -9.716 1.00 0.00 O ATOM 323 CB ALA A 23 8.160 -16.413 -11.139 1.00 0.00 C ATOM 0 H ALA A 23 5.814 -14.891 -11.687 1.00 0.00 H new ATOM 0 HA ALA A 23 6.622 -17.003 -9.786 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.966 -16.627 -10.437 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.004 -17.275 -11.787 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.427 -15.547 -11.745 1.00 0.00 H new ATOM 329 N CYS A 24 7.670 -15.225 -8.251 1.00 0.00 N ATOM 330 CA CYS A 24 7.897 -14.191 -7.252 1.00 0.00 C ATOM 331 C CYS A 24 8.832 -13.106 -7.769 1.00 0.00 C ATOM 332 O CYS A 24 9.965 -13.377 -8.165 1.00 0.00 O ATOM 333 CB CYS A 24 8.470 -14.808 -5.979 1.00 0.00 C ATOM 334 SG CYS A 24 8.372 -13.727 -4.536 1.00 0.00 S ATOM 0 H CYS A 24 7.993 -16.153 -7.979 1.00 0.00 H new ATOM 0 HA CYS A 24 6.936 -13.727 -7.031 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.937 -15.734 -5.764 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.513 -15.073 -6.153 1.00 0.00 H new ATOM 0 HG CYS A 24 9.338 -14.011 -3.714 1.00 0.00 H new ATOM 340 N ASN A 25 8.343 -11.873 -7.744 1.00 0.00 N ATOM 341 CA ASN A 25 9.116 -10.722 -8.189 1.00 0.00 C ATOM 342 C ASN A 25 10.388 -10.555 -7.361 1.00 0.00 C ATOM 343 O ASN A 25 11.363 -9.961 -7.820 1.00 0.00 O ATOM 344 CB ASN A 25 8.265 -9.455 -8.098 1.00 0.00 C ATOM 345 CG ASN A 25 7.171 -9.422 -9.148 1.00 0.00 C ATOM 346 OD1 ASN A 25 7.434 -9.178 -10.325 1.00 0.00 O ATOM 347 ND2 ASN A 25 5.938 -9.674 -8.728 1.00 0.00 N ATOM 0 H ASN A 25 7.405 -11.644 -7.417 1.00 0.00 H new ATOM 0 HA ASN A 25 9.407 -10.891 -9.226 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.817 -9.391 -7.107 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.905 -8.580 -8.215 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.163 -9.670 -9.391 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.765 -9.871 -7.742 1.00 0.00 H new ATOM 354 N GLY A 26 10.362 -11.055 -6.129 1.00 0.00 N ATOM 355 CA GLY A 26 11.510 -10.921 -5.251 1.00 0.00 C ATOM 356 C GLY A 26 12.520 -12.050 -5.370 1.00 0.00 C ATOM 357 O GLY A 26 13.705 -11.802 -5.596 1.00 0.00 O ATOM 0 H GLY A 26 9.567 -11.550 -5.724 1.00 0.00 H new ATOM 0 HA2 GLY A 26 12.010 -9.977 -5.467 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.161 -10.868 -4.220 1.00 0.00 H new ATOM 361 N CYS A 27 12.070 -13.289 -5.184 1.00 0.00 N ATOM 362 CA CYS A 27 12.972 -14.437 -5.239 1.00 0.00 C ATOM 363 C CYS A 27 12.859 -15.214 -6.549 1.00 0.00 C ATOM 364 O CYS A 27 13.627 -16.147 -6.784 1.00 0.00 O ATOM 365 CB CYS A 27 12.709 -15.372 -4.058 1.00 0.00 C ATOM 366 SG CYS A 27 11.083 -16.162 -4.089 1.00 0.00 S ATOM 0 H CYS A 27 11.095 -13.523 -4.996 1.00 0.00 H new ATOM 0 HA CYS A 27 13.987 -14.044 -5.183 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.477 -16.146 -4.043 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.809 -14.806 -3.132 1.00 0.00 H new ATOM 0 HG CYS A 27 10.956 -16.934 -3.051 1.00 0.00 H new ATOM 372 N GLY A 28 11.926 -14.826 -7.409 1.00 0.00 N ATOM 373 CA GLY A 28 11.782 -15.506 -8.682 1.00 0.00 C ATOM 374 C GLY A 28 11.189 -16.899 -8.560 1.00 0.00 C ATOM 375 O GLY A 28 11.181 -17.654 -9.532 1.00 0.00 O ATOM 0 H GLY A 28 11.272 -14.060 -7.250 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.149 -14.906 -9.336 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.759 -15.576 -9.160 1.00 0.00 H new ATOM 379 N CYS A 29 10.690 -17.249 -7.379 1.00 0.00 N ATOM 380 CA CYS A 29 10.099 -18.568 -7.181 1.00 0.00 C ATOM 381 C CYS A 29 8.770 -18.668 -7.915 1.00 0.00 C ATOM 382 O CYS A 29 8.013 -17.700 -7.987 1.00 0.00 O ATOM 383 CB CYS A 29 9.905 -18.869 -5.695 1.00 0.00 C ATOM 384 SG CYS A 29 8.438 -18.103 -4.969 1.00 0.00 S ATOM 0 H CYS A 29 10.682 -16.648 -6.555 1.00 0.00 H new ATOM 0 HA CYS A 29 10.786 -19.309 -7.590 1.00 0.00 H new ATOM 0 HB2 CYS A 29 9.842 -19.949 -5.560 1.00 0.00 H new ATOM 0 HB3 CYS A 29 10.786 -18.530 -5.149 1.00 0.00 H new ATOM 0 HG CYS A 29 8.782 -17.023 -4.333 1.00 0.00 H new ATOM 390 N VAL A 30 8.503 -19.838 -8.478 1.00 0.00 N ATOM 391 CA VAL A 30 7.275 -20.057 -9.231 1.00 0.00 C ATOM 392 C VAL A 30 6.096 -20.354 -8.315 1.00 0.00 C ATOM 393 O VAL A 30 6.222 -21.097 -7.341 1.00 0.00 O ATOM 394 CB VAL A 30 7.418 -21.219 -10.229 1.00 0.00 C ATOM 395 CG1 VAL A 30 6.541 -20.982 -11.450 1.00 0.00 C ATOM 396 CG2 VAL A 30 8.871 -21.411 -10.628 1.00 0.00 C ATOM 0 H VAL A 30 9.119 -20.650 -8.428 1.00 0.00 H new ATOM 0 HA VAL A 30 7.088 -19.131 -9.775 1.00 0.00 H new ATOM 0 HB VAL A 30 7.082 -22.135 -9.743 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.654 -21.813 -12.146 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.499 -20.907 -11.140 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.841 -20.056 -11.939 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.948 -22.238 -11.334 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.244 -20.499 -11.095 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.465 -21.634 -9.742 1.00 0.00 H new ATOM 406 N PHE A 31 4.951 -19.775 -8.643 1.00 0.00 N ATOM 407 CA PHE A 31 3.740 -19.980 -7.861 1.00 0.00 C ATOM 408 C PHE A 31 3.040 -21.265 -8.289 1.00 0.00 C ATOM 409 O PHE A 31 2.877 -21.541 -9.477 1.00 0.00 O ATOM 410 CB PHE A 31 2.792 -18.790 -8.017 1.00 0.00 C ATOM 411 CG PHE A 31 3.328 -17.518 -7.426 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.214 -17.268 -6.067 1.00 0.00 C ATOM 413 CD2 PHE A 31 3.947 -16.573 -8.228 1.00 0.00 C ATOM 414 CE1 PHE A 31 3.709 -16.099 -5.520 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.443 -15.402 -7.686 1.00 0.00 C ATOM 416 CZ PHE A 31 4.324 -15.164 -6.330 1.00 0.00 C ATOM 0 H PHE A 31 4.834 -19.158 -9.447 1.00 0.00 H new ATOM 0 HA PHE A 31 4.022 -20.067 -6.812 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.590 -18.633 -9.076 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.840 -19.029 -7.543 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.733 -17.995 -5.429 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.043 -16.753 -9.289 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.615 -15.917 -4.460 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.923 -14.673 -8.322 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.711 -14.250 -5.905 1.00 0.00 H new ATOM 426 N THR A 32 2.636 -22.041 -7.293 1.00 0.00 N ATOM 427 CA THR A 32 1.954 -23.307 -7.525 1.00 0.00 C ATOM 428 C THR A 32 0.651 -23.378 -6.737 1.00 0.00 C ATOM 429 O THR A 32 0.365 -22.515 -5.906 1.00 0.00 O ATOM 430 CB THR A 32 2.862 -24.478 -7.148 1.00 0.00 C ATOM 431 OG1 THR A 32 3.003 -24.571 -5.741 1.00 0.00 O ATOM 432 CG2 THR A 32 4.249 -24.374 -7.746 1.00 0.00 C ATOM 0 H THR A 32 2.770 -21.813 -6.308 1.00 0.00 H new ATOM 0 HA THR A 32 1.716 -23.372 -8.587 1.00 0.00 H new ATOM 0 HB THR A 32 2.375 -25.365 -7.553 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.586 -25.327 -5.520 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.843 -25.235 -7.440 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.176 -24.352 -8.833 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.729 -23.460 -7.396 1.00 0.00 H new ATOM 440 N THR A 33 -0.133 -24.413 -7.007 1.00 0.00 N ATOM 441 CA THR A 33 -1.410 -24.612 -6.334 1.00 0.00 C ATOM 442 C THR A 33 -1.278 -24.464 -4.821 1.00 0.00 C ATOM 443 O THR A 33 -2.148 -23.883 -4.173 1.00 0.00 O ATOM 444 CB THR A 33 -1.969 -25.995 -6.670 1.00 0.00 C ATOM 445 OG1 THR A 33 -2.058 -26.174 -8.072 1.00 0.00 O ATOM 446 CG2 THR A 33 -3.344 -26.242 -6.088 1.00 0.00 C ATOM 0 H THR A 33 0.095 -25.133 -7.693 1.00 0.00 H new ATOM 0 HA THR A 33 -2.095 -23.842 -6.690 1.00 0.00 H new ATOM 0 HB THR A 33 -1.271 -26.704 -6.225 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.416 -27.065 -8.266 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.682 -27.241 -6.364 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.299 -26.161 -5.002 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.043 -25.502 -6.478 1.00 0.00 H new ATOM 454 N THR A 34 -0.201 -24.999 -4.251 1.00 0.00 N ATOM 455 CA THR A 34 -0.004 -24.918 -2.808 1.00 0.00 C ATOM 456 C THR A 34 0.380 -23.505 -2.377 1.00 0.00 C ATOM 457 O THR A 34 0.098 -23.104 -1.247 1.00 0.00 O ATOM 458 CB THR A 34 1.060 -25.915 -2.350 1.00 0.00 C ATOM 459 OG1 THR A 34 2.342 -25.526 -2.809 1.00 0.00 O ATOM 460 CG2 THR A 34 0.811 -27.326 -2.839 1.00 0.00 C ATOM 0 H THR A 34 0.538 -25.486 -4.758 1.00 0.00 H new ATOM 0 HA THR A 34 -0.952 -25.172 -2.333 1.00 0.00 H new ATOM 0 HB THR A 34 1.009 -25.909 -1.261 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.285 -25.259 -3.750 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.603 -27.981 -2.478 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.150 -27.677 -2.463 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.800 -27.337 -3.929 1.00 0.00 H new ATOM 468 N VAL A 35 1.014 -22.747 -3.262 1.00 0.00 N ATOM 469 CA VAL A 35 1.407 -21.385 -2.923 1.00 0.00 C ATOM 470 C VAL A 35 0.363 -20.379 -3.377 1.00 0.00 C ATOM 471 O VAL A 35 0.156 -20.163 -4.573 1.00 0.00 O ATOM 472 CB VAL A 35 2.756 -21.003 -3.555 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.068 -19.536 -3.298 1.00 0.00 C ATOM 474 CG2 VAL A 35 3.874 -21.886 -3.025 1.00 0.00 C ATOM 0 H VAL A 35 1.264 -23.045 -4.205 1.00 0.00 H new ATOM 0 HA VAL A 35 1.499 -21.357 -1.837 1.00 0.00 H new ATOM 0 HB VAL A 35 2.683 -21.159 -4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.026 -19.283 -3.752 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.285 -18.916 -3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.117 -19.357 -2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.817 -21.596 -3.487 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.949 -21.769 -1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.659 -22.928 -3.263 1.00 0.00 H new ATOM 484 N ARG A 36 -0.277 -19.760 -2.402 1.00 0.00 N ATOM 485 CA ARG A 36 -1.298 -18.756 -2.657 1.00 0.00 C ATOM 486 C ARG A 36 -0.659 -17.458 -3.132 1.00 0.00 C ATOM 487 O ARG A 36 0.436 -17.097 -2.700 1.00 0.00 O ATOM 488 CB ARG A 36 -2.113 -18.495 -1.388 1.00 0.00 C ATOM 489 CG ARG A 36 -2.880 -19.710 -0.893 1.00 0.00 C ATOM 490 CD ARG A 36 -3.708 -19.384 0.340 1.00 0.00 C ATOM 491 NE ARG A 36 -4.293 -20.580 0.939 1.00 0.00 N ATOM 492 CZ ARG A 36 -5.298 -20.553 1.809 1.00 0.00 C ATOM 493 NH1 ARG A 36 -5.825 -19.395 2.179 1.00 0.00 N ATOM 494 NH2 ARG A 36 -5.777 -21.684 2.309 1.00 0.00 N ATOM 0 H ARG A 36 -0.105 -19.937 -1.412 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.961 -19.131 -3.437 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.442 -18.154 -0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.817 -17.685 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.534 -20.076 -1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.180 -20.513 -0.661 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.080 -18.880 1.075 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.503 -18.689 0.069 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.909 -21.487 0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.460 -18.523 1.796 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.596 -19.376 2.847 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.374 -22.577 2.026 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.548 -21.660 2.976 1.00 0.00 H new ATOM 508 N ARG A 37 -1.354 -16.759 -4.021 1.00 0.00 N ATOM 509 CA ARG A 37 -0.860 -15.497 -4.554 1.00 0.00 C ATOM 510 C ARG A 37 -1.064 -14.377 -3.544 1.00 0.00 C ATOM 511 O ARG A 37 -2.099 -14.308 -2.881 1.00 0.00 O ATOM 512 CB ARG A 37 -1.570 -15.156 -5.865 1.00 0.00 C ATOM 513 CG ARG A 37 -0.893 -14.045 -6.648 1.00 0.00 C ATOM 514 CD ARG A 37 -0.008 -14.602 -7.752 1.00 0.00 C ATOM 515 NE ARG A 37 -0.688 -15.636 -8.527 1.00 0.00 N ATOM 516 CZ ARG A 37 -0.065 -16.460 -9.363 1.00 0.00 C ATOM 517 NH1 ARG A 37 1.247 -16.371 -9.530 1.00 0.00 N ATOM 518 NH2 ARG A 37 -0.753 -17.376 -10.030 1.00 0.00 N ATOM 0 H ARG A 37 -2.262 -17.045 -4.388 1.00 0.00 H new ATOM 0 HA ARG A 37 0.207 -15.602 -4.750 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.619 -16.050 -6.486 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.597 -14.863 -5.647 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.649 -13.391 -7.082 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.293 -13.435 -5.972 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.297 -13.793 -8.416 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.901 -15.015 -7.315 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.698 -15.731 -8.421 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.780 -15.669 -9.016 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.724 -17.004 -10.172 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.762 -17.449 -9.902 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.273 -18.008 -10.671 1.00 0.00 H new ATOM 532 N HIS A 38 -0.072 -13.501 -3.427 1.00 0.00 N ATOM 533 CA HIS A 38 -0.153 -12.390 -2.491 1.00 0.00 C ATOM 534 C HIS A 38 0.483 -11.131 -3.072 1.00 0.00 C ATOM 535 O HIS A 38 1.246 -11.195 -4.035 1.00 0.00 O ATOM 536 CB HIS A 38 0.525 -12.758 -1.171 1.00 0.00 C ATOM 537 CG HIS A 38 -0.103 -13.933 -0.486 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.348 -13.887 0.103 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.353 -15.194 -0.300 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.632 -15.069 0.622 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.616 -15.879 0.390 1.00 0.00 N ATOM 0 H HIS A 38 0.793 -13.540 -3.967 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.207 -12.184 -2.306 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.576 -12.976 -1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.493 -11.898 -0.503 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -1.956 -13.068 0.134 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.302 -15.588 -0.632 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.540 -15.328 1.146 1.00 0.00 H new ATOM 550 N HIS A 39 0.149 -9.988 -2.490 1.00 0.00 N ATOM 551 CA HIS A 39 0.678 -8.713 -2.963 1.00 0.00 C ATOM 552 C HIS A 39 1.255 -7.888 -1.819 1.00 0.00 C ATOM 553 O HIS A 39 0.751 -7.923 -0.697 1.00 0.00 O ATOM 554 CB HIS A 39 -0.425 -7.922 -3.668 1.00 0.00 C ATOM 555 CG HIS A 39 -0.948 -8.591 -4.900 1.00 0.00 C ATOM 556 ND1 HIS A 39 -2.042 -9.432 -4.896 1.00 0.00 N ATOM 557 CD2 HIS A 39 -0.523 -8.537 -6.185 1.00 0.00 C ATOM 558 CE1 HIS A 39 -2.264 -9.868 -6.124 1.00 0.00 C ATOM 559 NE2 HIS A 39 -1.358 -9.339 -6.924 1.00 0.00 N ATOM 0 H HIS A 39 -0.483 -9.915 -1.693 1.00 0.00 H new ATOM 0 HA HIS A 39 1.484 -8.924 -3.665 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.249 -7.765 -2.972 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.041 -6.937 -3.935 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.316 -7.969 -6.559 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.053 -10.543 -6.422 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.289 -9.500 -7.929 1.00 0.00 H new ATOM 568 N CYS A 40 2.297 -7.117 -2.121 1.00 0.00 N ATOM 569 CA CYS A 40 2.935 -6.243 -1.146 1.00 0.00 C ATOM 570 C CYS A 40 2.247 -4.876 -1.187 1.00 0.00 C ATOM 571 O CYS A 40 1.907 -4.376 -2.258 1.00 0.00 O ATOM 572 CB CYS A 40 4.425 -6.111 -1.476 1.00 0.00 C ATOM 573 SG CYS A 40 5.293 -4.856 -0.510 1.00 0.00 S ATOM 0 H CYS A 40 2.721 -7.082 -3.048 1.00 0.00 H new ATOM 0 HA CYS A 40 2.841 -6.660 -0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.908 -7.075 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.531 -5.875 -2.535 1.00 0.00 H new ATOM 0 HG CYS A 40 6.310 -4.413 -1.188 1.00 0.00 H new ATOM 579 N ARG A 41 2.007 -4.301 -0.010 1.00 0.00 N ATOM 580 CA ARG A 41 1.314 -3.015 0.101 1.00 0.00 C ATOM 581 C ARG A 41 2.177 -1.840 -0.354 1.00 0.00 C ATOM 582 O ARG A 41 1.700 -0.708 -0.432 1.00 0.00 O ATOM 583 CB ARG A 41 0.866 -2.792 1.546 1.00 0.00 C ATOM 584 CG ARG A 41 -0.065 -3.874 2.065 1.00 0.00 C ATOM 585 CD ARG A 41 -1.415 -3.819 1.372 1.00 0.00 C ATOM 586 NE ARG A 41 -2.116 -2.568 1.647 1.00 0.00 N ATOM 587 CZ ARG A 41 -3.194 -2.169 0.982 1.00 0.00 C ATOM 588 NH1 ARG A 41 -3.694 -2.917 0.010 1.00 0.00 N ATOM 589 NH2 ARG A 41 -3.775 -1.017 1.289 1.00 0.00 N ATOM 0 H ARG A 41 2.283 -4.706 0.885 1.00 0.00 H new ATOM 0 HA ARG A 41 0.450 -3.058 -0.562 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.746 -2.742 2.187 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.364 -1.827 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.388 -4.853 1.907 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.201 -3.755 3.140 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.276 -3.929 0.296 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.027 -4.659 1.702 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.758 -1.968 2.390 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.251 -3.804 -0.231 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.522 -2.606 -0.498 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.394 -0.437 2.036 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.603 -0.711 0.778 1.00 0.00 H new ATOM 603 N ASN A 42 3.440 -2.108 -0.641 1.00 0.00 N ATOM 604 CA ASN A 42 4.363 -1.067 -1.077 1.00 0.00 C ATOM 605 C ASN A 42 4.582 -1.091 -2.588 1.00 0.00 C ATOM 606 O ASN A 42 4.129 -0.193 -3.299 1.00 0.00 O ATOM 607 CB ASN A 42 5.698 -1.227 -0.346 1.00 0.00 C ATOM 608 CG ASN A 42 5.581 -0.928 1.130 1.00 0.00 C ATOM 609 OD1 ASN A 42 5.042 0.104 1.520 1.00 0.00 O ATOM 610 ND2 ASN A 42 6.084 -1.832 1.960 1.00 0.00 N ATOM 0 H ASN A 42 3.853 -3.039 -0.581 1.00 0.00 H new ATOM 0 HA ASN A 42 3.920 -0.102 -0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 42 6.064 -2.245 -0.481 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.437 -0.561 -0.792 1.00 0.00 H new ATOM 0 HD21 ASN A 42 6.032 -1.684 2.968 1.00 0.00 H new ATOM 0 HD22 ASN A 42 6.523 -2.675 1.590 1.00 0.00 H new ATOM 617 N CYS A 43 5.292 -2.100 -3.073 1.00 0.00 N ATOM 618 CA CYS A 43 5.585 -2.207 -4.499 1.00 0.00 C ATOM 619 C CYS A 43 4.372 -2.676 -5.297 1.00 0.00 C ATOM 620 O CYS A 43 4.264 -2.408 -6.493 1.00 0.00 O ATOM 621 CB CYS A 43 6.761 -3.157 -4.732 1.00 0.00 C ATOM 622 SG CYS A 43 6.475 -4.849 -4.164 1.00 0.00 S ATOM 0 H CYS A 43 5.675 -2.855 -2.504 1.00 0.00 H new ATOM 0 HA CYS A 43 5.850 -1.210 -4.851 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.990 -3.178 -5.797 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.640 -2.760 -4.224 1.00 0.00 H new ATOM 0 HG CYS A 43 6.964 -4.994 -2.968 1.00 0.00 H new ATOM 628 N GLY A 44 3.457 -3.367 -4.628 1.00 0.00 N ATOM 629 CA GLY A 44 2.264 -3.846 -5.301 1.00 0.00 C ATOM 630 C GLY A 44 2.553 -5.007 -6.230 1.00 0.00 C ATOM 631 O GLY A 44 1.787 -5.280 -7.153 1.00 0.00 O ATOM 0 H GLY A 44 3.518 -3.603 -3.638 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.529 -4.153 -4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.819 -3.030 -5.871 1.00 0.00 H new ATOM 635 N TYR A 45 3.658 -5.697 -5.977 1.00 0.00 N ATOM 636 CA TYR A 45 4.049 -6.843 -6.787 1.00 0.00 C ATOM 637 C TYR A 45 3.646 -8.137 -6.101 1.00 0.00 C ATOM 638 O TYR A 45 3.359 -8.154 -4.903 1.00 0.00 O ATOM 639 CB TYR A 45 5.557 -6.841 -7.051 1.00 0.00 C ATOM 640 CG TYR A 45 6.054 -5.601 -7.758 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.351 -5.058 -8.827 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.231 -4.977 -7.363 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.805 -3.927 -9.479 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.690 -3.845 -8.009 1.00 0.00 C ATOM 645 CZ TYR A 45 6.975 -3.324 -9.066 1.00 0.00 C ATOM 646 OH TYR A 45 7.432 -2.196 -9.711 1.00 0.00 O ATOM 0 H TYR A 45 4.301 -5.482 -5.215 1.00 0.00 H new ATOM 0 HA TYR A 45 3.532 -6.770 -7.744 1.00 0.00 H new ATOM 0 HB2 TYR A 45 6.082 -6.941 -6.101 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.812 -7.715 -7.650 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.435 -5.528 -9.154 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.796 -5.383 -6.537 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.247 -3.517 -10.308 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.605 -3.370 -7.687 1.00 0.00 H new ATOM 0 HH TYR A 45 8.268 -1.897 -9.295 1.00 0.00 H new ATOM 656 N VAL A 46 3.613 -9.217 -6.867 1.00 0.00 N ATOM 657 CA VAL A 46 3.231 -10.510 -6.321 1.00 0.00 C ATOM 658 C VAL A 46 4.386 -11.136 -5.549 1.00 0.00 C ATOM 659 O VAL A 46 5.499 -11.256 -6.061 1.00 0.00 O ATOM 660 CB VAL A 46 2.769 -11.483 -7.421 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.404 -12.834 -6.824 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.593 -10.897 -8.189 1.00 0.00 C ATOM 0 H VAL A 46 3.844 -9.225 -7.860 1.00 0.00 H new ATOM 0 HA VAL A 46 2.395 -10.331 -5.644 1.00 0.00 H new ATOM 0 HB VAL A 46 3.594 -11.632 -8.118 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.080 -13.507 -7.618 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.274 -13.257 -6.322 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.596 -12.707 -6.104 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.279 -11.597 -8.963 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.764 -10.717 -7.504 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.893 -9.956 -8.651 1.00 0.00 H new ATOM 672 N LEU A 47 4.109 -11.541 -4.316 1.00 0.00 N ATOM 673 CA LEU A 47 5.118 -12.166 -3.470 1.00 0.00 C ATOM 674 C LEU A 47 4.567 -13.434 -2.828 1.00 0.00 C ATOM 675 O LEU A 47 3.434 -13.452 -2.344 1.00 0.00 O ATOM 676 CB LEU A 47 5.567 -11.214 -2.353 1.00 0.00 C ATOM 677 CG LEU A 47 6.405 -10.002 -2.774 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.782 -10.431 -3.245 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.701 -9.192 -3.845 1.00 0.00 C ATOM 0 H LEU A 47 3.192 -11.448 -3.879 1.00 0.00 H new ATOM 0 HA LEU A 47 5.969 -12.409 -4.106 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.678 -10.850 -1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.142 -11.789 -1.627 1.00 0.00 H new ATOM 0 HG LEU A 47 6.527 -9.365 -1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.356 -9.552 -3.538 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.298 -10.949 -2.437 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.682 -11.101 -4.099 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.321 -8.339 -4.122 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.531 -9.817 -4.721 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.744 -8.836 -3.462 1.00 0.00 H new ATOM 691 N CYS A 48 5.379 -14.482 -2.793 1.00 0.00 N ATOM 692 CA CYS A 48 4.967 -15.730 -2.168 1.00 0.00 C ATOM 693 C CYS A 48 5.065 -15.578 -0.657 1.00 0.00 C ATOM 694 O CYS A 48 5.496 -14.533 -0.169 1.00 0.00 O ATOM 695 CB CYS A 48 5.841 -16.895 -2.645 1.00 0.00 C ATOM 696 SG CYS A 48 7.346 -17.134 -1.673 1.00 0.00 S ATOM 0 H CYS A 48 6.320 -14.493 -3.187 1.00 0.00 H new ATOM 0 HA CYS A 48 3.938 -15.951 -2.451 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.253 -17.812 -2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.117 -16.726 -3.686 1.00 0.00 H new ATOM 0 HG CYS A 48 8.287 -17.603 -2.438 1.00 0.00 H new ATOM 702 N GLY A 49 4.666 -16.598 0.095 1.00 0.00 N ATOM 703 CA GLY A 49 4.733 -16.498 1.538 1.00 0.00 C ATOM 704 C GLY A 49 6.116 -16.112 2.024 1.00 0.00 C ATOM 705 O GLY A 49 6.273 -15.142 2.764 1.00 0.00 O ATOM 0 H GLY A 49 4.302 -17.481 -0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.010 -15.759 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.448 -17.453 1.980 1.00 0.00 H new ATOM 709 N ASP A 50 7.117 -16.882 1.606 1.00 0.00 N ATOM 710 CA ASP A 50 8.503 -16.641 2.000 1.00 0.00 C ATOM 711 C ASP A 50 8.969 -15.223 1.682 1.00 0.00 C ATOM 712 O ASP A 50 9.754 -14.635 2.426 1.00 0.00 O ATOM 713 CB ASP A 50 9.429 -17.653 1.331 1.00 0.00 C ATOM 714 CG ASP A 50 9.338 -19.027 1.964 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.634 -19.162 2.988 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.971 -19.966 1.439 1.00 0.00 O ATOM 0 H ASP A 50 6.993 -17.685 0.989 1.00 0.00 H new ATOM 0 HA ASP A 50 8.546 -16.760 3.083 1.00 0.00 H new ATOM 0 HB2 ASP A 50 9.178 -17.726 0.273 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.457 -17.296 1.391 1.00 0.00 H new ATOM 721 N CYS A 51 8.484 -14.686 0.572 1.00 0.00 N ATOM 722 CA CYS A 51 8.855 -13.339 0.153 1.00 0.00 C ATOM 723 C CYS A 51 7.910 -12.296 0.736 1.00 0.00 C ATOM 724 O CYS A 51 8.097 -11.096 0.538 1.00 0.00 O ATOM 725 CB CYS A 51 8.871 -13.242 -1.373 1.00 0.00 C ATOM 726 SG CYS A 51 10.477 -13.629 -2.108 1.00 0.00 S ATOM 0 H CYS A 51 7.834 -15.160 -0.055 1.00 0.00 H new ATOM 0 HA CYS A 51 9.856 -13.136 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.122 -13.922 -1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.580 -12.234 -1.667 1.00 0.00 H new ATOM 0 HG CYS A 51 10.417 -14.786 -2.698 1.00 0.00 H new ATOM 732 N SER A 52 6.901 -12.758 1.468 1.00 0.00 N ATOM 733 CA SER A 52 5.935 -11.869 2.097 1.00 0.00 C ATOM 734 C SER A 52 5.736 -12.270 3.553 1.00 0.00 C ATOM 735 O SER A 52 4.689 -12.006 4.145 1.00 0.00 O ATOM 736 CB SER A 52 4.600 -11.916 1.351 1.00 0.00 C ATOM 737 OG SER A 52 3.922 -13.138 1.589 1.00 0.00 O ATOM 0 H SER A 52 6.732 -13.749 1.640 1.00 0.00 H new ATOM 0 HA SER A 52 6.318 -10.849 2.056 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.974 -11.082 1.668 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.774 -11.796 0.282 1.00 0.00 H new ATOM 0 HG SER A 52 4.300 -13.839 1.017 1.00 0.00 H new ATOM 743 N ARG A 53 6.757 -12.898 4.131 1.00 0.00 N ATOM 744 CA ARG A 53 6.702 -13.322 5.524 1.00 0.00 C ATOM 745 C ARG A 53 6.955 -12.152 6.467 1.00 0.00 C ATOM 746 O ARG A 53 6.582 -12.204 7.640 1.00 0.00 O ATOM 747 CB ARG A 53 7.704 -14.447 5.801 1.00 0.00 C ATOM 748 CG ARG A 53 7.278 -15.802 5.265 1.00 0.00 C ATOM 749 CD ARG A 53 8.199 -16.906 5.756 1.00 0.00 C ATOM 750 NE ARG A 53 7.843 -18.208 5.198 1.00 0.00 N ATOM 751 CZ ARG A 53 6.853 -18.961 5.667 1.00 0.00 C ATOM 752 NH1 ARG A 53 6.137 -18.545 6.703 1.00 0.00 N ATOM 753 NH2 ARG A 53 6.581 -20.132 5.106 1.00 0.00 N ATOM 0 H ARG A 53 7.631 -13.123 3.655 1.00 0.00 H new ATOM 0 HA ARG A 53 5.697 -13.702 5.707 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.665 -14.180 5.361 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.857 -14.526 6.877 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.255 -16.013 5.577 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.281 -15.781 4.175 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.228 -16.666 5.487 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.157 -16.955 6.844 1.00 0.00 H new ATOM 0 HE ARG A 53 8.383 -18.558 4.406 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.346 -17.647 7.140 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.377 -19.123 7.063 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.132 -20.457 4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.821 -20.707 5.469 1.00 0.00 H new ATOM 767 N HIS A 54 7.596 -11.097 5.965 1.00 0.00 N ATOM 768 CA HIS A 54 7.890 -9.933 6.796 1.00 0.00 C ATOM 769 C HIS A 54 6.662 -9.055 6.970 1.00 0.00 C ATOM 770 O HIS A 54 5.704 -9.141 6.201 1.00 0.00 O ATOM 771 CB HIS A 54 9.020 -9.097 6.192 1.00 0.00 C ATOM 772 CG HIS A 54 10.336 -9.807 6.143 1.00 0.00 C ATOM 773 ND1 HIS A 54 11.201 -9.867 7.216 1.00 0.00 N ATOM 774 CD2 HIS A 54 10.935 -10.494 5.141 1.00 0.00 C ATOM 775 CE1 HIS A 54 12.274 -10.558 6.877 1.00 0.00 C ATOM 776 NE2 HIS A 54 12.137 -10.949 5.624 1.00 0.00 N ATOM 0 H HIS A 54 7.918 -11.025 5.000 1.00 0.00 H new ATOM 0 HA HIS A 54 8.201 -10.308 7.771 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.740 -8.800 5.181 1.00 0.00 H new ATOM 0 HB3 HIS A 54 9.133 -8.182 6.773 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.541 -10.654 4.148 1.00 0.00 H new ATOM 0 HE1 HIS A 54 13.119 -10.767 7.516 1.00 0.00 H new ATOM 0 HE2 HIS A 54 12.815 -11.501 5.099 1.00 0.00 H new ATOM 785 N ARG A 55 6.708 -8.198 7.979 1.00 0.00 N ATOM 786 CA ARG A 55 5.613 -7.281 8.255 1.00 0.00 C ATOM 787 C ARG A 55 6.164 -5.902 8.612 1.00 0.00 C ATOM 788 O ARG A 55 7.150 -5.790 9.343 1.00 0.00 O ATOM 789 CB ARG A 55 4.734 -7.824 9.381 1.00 0.00 C ATOM 790 CG ARG A 55 4.140 -9.190 9.076 1.00 0.00 C ATOM 791 CD ARG A 55 3.197 -9.649 10.176 1.00 0.00 C ATOM 792 NE ARG A 55 3.846 -9.658 11.485 1.00 0.00 N ATOM 793 CZ ARG A 55 3.191 -9.819 12.631 1.00 0.00 C ATOM 794 NH1 ARG A 55 1.877 -9.997 12.628 1.00 0.00 N ATOM 795 NH2 ARG A 55 3.853 -9.808 13.781 1.00 0.00 N ATOM 0 H ARG A 55 7.495 -8.119 8.622 1.00 0.00 H new ATOM 0 HA ARG A 55 4.997 -7.186 7.361 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.325 -7.888 10.295 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.925 -7.119 9.573 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.603 -9.150 8.129 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.943 -9.918 8.957 1.00 0.00 H new ATOM 0 HD2 ARG A 55 2.328 -8.991 10.207 1.00 0.00 H new ATOM 0 HD3 ARG A 55 2.831 -10.650 9.946 1.00 0.00 H new ATOM 0 HE ARG A 55 4.858 -9.534 11.522 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.366 -10.011 11.745 1.00 0.00 H new ATOM 0 HH12 ARG A 55 1.377 -10.120 13.508 1.00 0.00 H new ATOM 0 HH21 ARG A 55 4.864 -9.676 13.786 1.00 0.00 H new ATOM 0 HH22 ARG A 55 3.350 -9.931 14.660 1.00 0.00 H new ATOM 809 N ALA A 56 5.534 -4.861 8.092 1.00 0.00 N ATOM 810 CA ALA A 56 5.981 -3.498 8.363 1.00 0.00 C ATOM 811 C ALA A 56 4.879 -2.478 8.122 1.00 0.00 C ATOM 812 O ALA A 56 3.991 -2.695 7.298 1.00 0.00 O ATOM 813 CB ALA A 56 7.195 -3.166 7.506 1.00 0.00 C ATOM 0 H ALA A 56 4.718 -4.929 7.484 1.00 0.00 H new ATOM 0 HA ALA A 56 6.252 -3.446 9.417 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.521 -2.147 7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.003 -3.860 7.736 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.931 -3.253 6.452 1.00 0.00 H new ATOM 819 N ALA A 57 4.961 -1.346 8.816 1.00 0.00 N ATOM 820 CA ALA A 57 3.991 -0.274 8.649 1.00 0.00 C ATOM 821 C ALA A 57 4.490 0.687 7.585 1.00 0.00 C ATOM 822 O ALA A 57 5.696 0.868 7.424 1.00 0.00 O ATOM 823 CB ALA A 57 3.765 0.457 9.964 1.00 0.00 C ATOM 0 H ALA A 57 5.692 -1.150 9.500 1.00 0.00 H new ATOM 0 HA ALA A 57 3.037 -0.699 8.336 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.037 1.254 9.817 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.390 -0.244 10.710 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.706 0.885 10.309 1.00 0.00 H new ATOM 829 N ILE A 58 3.571 1.292 6.847 1.00 0.00 N ATOM 830 CA ILE A 58 3.939 2.215 5.789 1.00 0.00 C ATOM 831 C ILE A 58 3.222 3.549 5.956 1.00 0.00 C ATOM 832 O ILE A 58 2.240 3.833 5.271 1.00 0.00 O ATOM 833 CB ILE A 58 3.607 1.612 4.415 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.768 0.088 4.465 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.503 2.212 3.347 1.00 0.00 C ATOM 836 CD1 ILE A 58 3.238 -0.625 3.241 1.00 0.00 C ATOM 0 H ILE A 58 2.566 1.159 6.963 1.00 0.00 H new ATOM 0 HA ILE A 58 5.013 2.390 5.852 1.00 0.00 H new ATOM 0 HB ILE A 58 2.573 1.846 4.162 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.825 -0.152 4.584 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.253 -0.293 5.347 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.257 1.776 2.379 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.351 3.291 3.308 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.545 2.001 3.586 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.388 -1.699 3.352 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.174 -0.417 3.131 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.770 -0.274 2.357 1.00 0.00 H new ATOM 848 N PRO A 59 3.704 4.375 6.897 1.00 0.00 N ATOM 849 CA PRO A 59 3.115 5.684 7.196 1.00 0.00 C ATOM 850 C PRO A 59 3.171 6.663 6.029 1.00 0.00 C ATOM 851 O PRO A 59 2.571 7.738 6.089 1.00 0.00 O ATOM 852 CB PRO A 59 3.942 6.197 8.379 1.00 0.00 C ATOM 853 CG PRO A 59 5.219 5.432 8.312 1.00 0.00 C ATOM 854 CD PRO A 59 4.858 4.082 7.761 1.00 0.00 C ATOM 0 HA PRO A 59 2.050 5.592 7.411 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.119 7.270 8.302 1.00 0.00 H new ATOM 0 HB3 PRO A 59 3.428 6.026 9.325 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.943 5.935 7.671 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.674 5.343 9.299 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.682 3.642 7.199 1.00 0.00 H new ATOM 0 HD3 PRO A 59 4.601 3.378 8.553 1.00 0.00 H new ATOM 862 N MET A 60 3.854 6.287 4.955 1.00 0.00 N ATOM 863 CA MET A 60 3.927 7.141 3.777 1.00 0.00 C ATOM 864 C MET A 60 2.861 6.707 2.784 1.00 0.00 C ATOM 865 O MET A 60 2.257 7.521 2.086 1.00 0.00 O ATOM 866 CB MET A 60 5.314 7.047 3.134 1.00 0.00 C ATOM 867 CG MET A 60 6.437 7.536 4.034 1.00 0.00 C ATOM 868 SD MET A 60 8.026 7.604 3.185 1.00 0.00 S ATOM 869 CE MET A 60 8.238 5.886 2.726 1.00 0.00 C ATOM 0 H MET A 60 4.361 5.405 4.875 1.00 0.00 H new ATOM 0 HA MET A 60 3.756 8.177 4.071 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.507 6.011 2.857 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.318 7.630 2.213 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.189 8.528 4.412 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.519 6.876 4.898 1.00 0.00 H new ATOM 0 HE1 MET A 60 9.289 5.613 2.815 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.642 5.257 3.387 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.912 5.742 1.696 1.00 0.00 H new ATOM 879 N ARG A 61 2.653 5.396 2.744 1.00 0.00 N ATOM 880 CA ARG A 61 1.675 4.782 1.855 1.00 0.00 C ATOM 881 C ARG A 61 0.311 4.680 2.535 1.00 0.00 C ATOM 882 O ARG A 61 -0.479 3.786 2.236 1.00 0.00 O ATOM 883 CB ARG A 61 2.158 3.399 1.418 1.00 0.00 C ATOM 884 CG ARG A 61 3.523 3.421 0.741 1.00 0.00 C ATOM 885 CD ARG A 61 3.818 2.110 0.034 1.00 0.00 C ATOM 886 NE ARG A 61 3.145 2.027 -1.259 1.00 0.00 N ATOM 887 CZ ARG A 61 3.546 2.691 -2.338 1.00 0.00 C ATOM 888 NH1 ARG A 61 4.624 3.460 -2.284 1.00 0.00 N ATOM 889 NH2 ARG A 61 2.868 2.581 -3.473 1.00 0.00 N ATOM 0 H ARG A 61 3.158 4.729 3.327 1.00 0.00 H new ATOM 0 HA ARG A 61 1.567 5.413 0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 61 2.203 2.746 2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 61 1.428 2.967 0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.560 4.239 0.022 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.296 3.616 1.485 1.00 0.00 H new ATOM 0 HD2 ARG A 61 4.894 2.008 -0.109 1.00 0.00 H new ATOM 0 HD3 ARG A 61 3.500 1.278 0.663 1.00 0.00 H new ATOM 0 HE ARG A 61 2.324 1.428 -1.338 1.00 0.00 H new ATOM 0 HH11 ARG A 61 5.148 3.543 -1.413 1.00 0.00 H new ATOM 0 HH12 ARG A 61 4.930 3.969 -3.114 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.040 1.987 -3.517 1.00 0.00 H new ATOM 0 HH22 ARG A 61 3.175 3.090 -4.302 1.00 0.00 H new ATOM 903 N GLY A 62 0.043 5.615 3.440 1.00 0.00 N ATOM 904 CA GLY A 62 -1.228 5.633 4.141 1.00 0.00 C ATOM 905 C GLY A 62 -1.417 4.449 5.070 1.00 0.00 C ATOM 906 O GLY A 62 -2.547 4.097 5.408 1.00 0.00 O ATOM 0 H GLY A 62 0.685 6.363 3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -1.304 6.555 4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -2.038 5.646 3.411 1.00 0.00 H new ATOM 910 N ILE A 63 -0.318 3.832 5.494 1.00 0.00 N ATOM 911 CA ILE A 63 -0.391 2.690 6.399 1.00 0.00 C ATOM 912 C ILE A 63 0.320 3.002 7.714 1.00 0.00 C ATOM 913 O ILE A 63 1.547 2.981 7.786 1.00 0.00 O ATOM 914 CB ILE A 63 0.233 1.437 5.749 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.485 1.112 4.437 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.183 0.248 6.696 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.154 -0.018 3.661 1.00 0.00 C ATOM 0 H ILE A 63 0.629 4.102 5.227 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.442 2.490 6.605 1.00 0.00 H new ATOM 0 HB ILE A 63 1.280 1.648 5.533 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.521 0.852 4.654 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.505 2.005 3.812 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.629 -0.621 6.213 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.738 0.483 7.604 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.854 0.029 6.951 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.408 -0.193 2.743 1.00 0.00 H new ATOM 0 HD12 ILE A 63 1.182 0.247 3.412 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.149 -0.924 4.267 1.00 0.00 H new ATOM 929 N THR A 64 -0.455 3.300 8.752 1.00 0.00 N ATOM 930 CA THR A 64 0.116 3.627 10.056 1.00 0.00 C ATOM 931 C THR A 64 0.348 2.373 10.892 1.00 0.00 C ATOM 932 O THR A 64 1.171 2.372 11.807 1.00 0.00 O ATOM 933 CB THR A 64 -0.792 4.605 10.804 1.00 0.00 C ATOM 934 OG1 THR A 64 -2.074 4.042 11.016 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.977 5.920 10.075 1.00 0.00 C ATOM 0 H THR A 64 -1.474 3.322 8.718 1.00 0.00 H new ATOM 0 HA THR A 64 1.084 4.100 9.888 1.00 0.00 H new ATOM 0 HB THR A 64 -0.291 4.800 11.752 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.637 4.683 11.497 1.00 0.00 H new ATOM 0 HG21 THR A 64 -1.631 6.570 10.657 1.00 0.00 H new ATOM 0 HG22 THR A 64 -0.009 6.403 9.944 1.00 0.00 H new ATOM 0 HG23 THR A 64 -1.425 5.735 9.099 1.00 0.00 H new ATOM 943 N GLU A 65 -0.364 1.305 10.561 1.00 0.00 N ATOM 944 CA GLU A 65 -0.218 0.042 11.271 1.00 0.00 C ATOM 945 C GLU A 65 0.662 -0.897 10.463 1.00 0.00 C ATOM 946 O GLU A 65 0.630 -0.877 9.233 1.00 0.00 O ATOM 947 CB GLU A 65 -1.583 -0.603 11.517 1.00 0.00 C ATOM 948 CG GLU A 65 -2.687 0.398 11.820 1.00 0.00 C ATOM 949 CD GLU A 65 -4.071 -0.170 11.574 1.00 0.00 C ATOM 950 OE1 GLU A 65 -4.319 -1.327 11.975 1.00 0.00 O ATOM 951 OE2 GLU A 65 -4.907 0.541 10.978 1.00 0.00 O ATOM 0 H GLU A 65 -1.049 1.288 9.805 1.00 0.00 H new ATOM 0 HA GLU A 65 0.247 0.236 12.237 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.863 -1.185 10.639 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.500 -1.302 12.349 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.608 0.717 12.859 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.547 1.286 11.203 1.00 0.00 H new ATOM 958 N PRO A 66 1.466 -1.733 11.130 1.00 0.00 N ATOM 959 CA PRO A 66 2.349 -2.665 10.437 1.00 0.00 C ATOM 960 C PRO A 66 1.564 -3.619 9.548 1.00 0.00 C ATOM 961 O PRO A 66 0.662 -4.319 10.008 1.00 0.00 O ATOM 962 CB PRO A 66 3.064 -3.414 11.568 1.00 0.00 C ATOM 963 CG PRO A 66 2.229 -3.178 12.783 1.00 0.00 C ATOM 964 CD PRO A 66 1.583 -1.834 12.591 1.00 0.00 C ATOM 0 HA PRO A 66 3.045 -2.158 9.769 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.145 -4.478 11.346 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.078 -3.040 11.708 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.477 -3.959 12.897 1.00 0.00 H new ATOM 0 HG3 PRO A 66 2.841 -3.191 13.685 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.610 -1.780 13.079 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.192 -1.030 13.004 1.00 0.00 H new ATOM 972 N GLU A 67 1.908 -3.625 8.265 1.00 0.00 N ATOM 973 CA GLU A 67 1.238 -4.470 7.290 1.00 0.00 C ATOM 974 C GLU A 67 2.243 -5.331 6.534 1.00 0.00 C ATOM 975 O GLU A 67 3.450 -5.091 6.592 1.00 0.00 O ATOM 976 CB GLU A 67 0.445 -3.608 6.307 1.00 0.00 C ATOM 977 CG GLU A 67 -0.633 -2.768 6.969 1.00 0.00 C ATOM 978 CD GLU A 67 -1.496 -2.025 5.967 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.169 -2.060 4.763 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.498 -1.411 6.388 1.00 0.00 O ATOM 0 H GLU A 67 2.654 -3.048 7.876 1.00 0.00 H new ATOM 0 HA GLU A 67 0.553 -5.130 7.823 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.133 -2.949 5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -0.017 -4.254 5.560 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.266 -3.412 7.580 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.165 -2.050 7.642 1.00 0.00 H new ATOM 987 N ARG A 68 1.740 -6.340 5.838 1.00 0.00 N ATOM 988 CA ARG A 68 2.587 -7.254 5.080 1.00 0.00 C ATOM 989 C ARG A 68 3.236 -6.571 3.877 1.00 0.00 C ATOM 990 O ARG A 68 2.599 -5.817 3.140 1.00 0.00 O ATOM 991 CB ARG A 68 1.766 -8.458 4.628 1.00 0.00 C ATOM 992 CG ARG A 68 0.659 -8.106 3.648 1.00 0.00 C ATOM 993 CD ARG A 68 -0.286 -9.278 3.430 1.00 0.00 C ATOM 994 NE ARG A 68 -1.263 -9.010 2.379 1.00 0.00 N ATOM 995 CZ ARG A 68 -2.090 -9.930 1.892 1.00 0.00 C ATOM 996 NH1 ARG A 68 -2.059 -11.169 2.366 1.00 0.00 N ATOM 997 NH2 ARG A 68 -2.948 -9.612 0.932 1.00 0.00 N ATOM 0 H ARG A 68 0.743 -6.549 5.782 1.00 0.00 H new ATOM 0 HA ARG A 68 3.393 -7.584 5.735 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.431 -9.188 4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.327 -8.937 5.503 1.00 0.00 H new ATOM 0 HG2 ARG A 68 0.098 -7.250 4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 68 1.096 -7.808 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 68 0.292 -10.165 3.169 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -0.808 -9.500 4.361 1.00 0.00 H new ATOM 0 HE ARG A 68 -1.314 -8.065 1.997 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -1.400 -11.416 3.105 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -2.694 -11.874 1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -2.974 -8.660 0.566 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -3.582 -10.319 0.560 1.00 0.00 H new ATOM 1011 N VAL A 69 4.518 -6.874 3.692 1.00 0.00 N ATOM 1012 CA VAL A 69 5.314 -6.341 2.588 1.00 0.00 C ATOM 1013 C VAL A 69 6.311 -7.387 2.114 1.00 0.00 C ATOM 1014 O VAL A 69 6.407 -8.469 2.693 1.00 0.00 O ATOM 1015 CB VAL A 69 6.094 -5.079 2.997 1.00 0.00 C ATOM 1016 CG1 VAL A 69 5.134 -3.964 3.378 1.00 0.00 C ATOM 1017 CG2 VAL A 69 7.060 -5.394 4.133 1.00 0.00 C ATOM 0 H VAL A 69 5.038 -7.500 4.307 1.00 0.00 H new ATOM 0 HA VAL A 69 4.619 -6.080 1.790 1.00 0.00 H new ATOM 0 HB VAL A 69 6.682 -4.737 2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.701 -3.078 3.665 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.496 -3.727 2.527 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.516 -4.286 4.216 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.603 -4.490 4.410 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.502 -5.760 4.995 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.767 -6.157 3.808 1.00 0.00 H new ATOM 1027 N CYS A 70 7.071 -7.054 1.080 1.00 0.00 N ATOM 1028 CA CYS A 70 8.081 -7.956 0.560 1.00 0.00 C ATOM 1029 C CYS A 70 9.433 -7.616 1.173 1.00 0.00 C ATOM 1030 O CYS A 70 9.507 -6.854 2.138 1.00 0.00 O ATOM 1031 CB CYS A 70 8.143 -7.886 -0.967 1.00 0.00 C ATOM 1032 SG CYS A 70 9.238 -6.611 -1.618 1.00 0.00 S ATOM 0 H CYS A 70 7.005 -6.164 0.586 1.00 0.00 H new ATOM 0 HA CYS A 70 7.815 -8.977 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.467 -8.854 -1.349 1.00 0.00 H new ATOM 0 HB3 CYS A 70 7.137 -7.713 -1.350 1.00 0.00 H new ATOM 0 HG CYS A 70 8.624 -5.465 -1.609 1.00 0.00 H new ATOM 1038 N ASP A 71 10.492 -8.193 0.634 1.00 0.00 N ATOM 1039 CA ASP A 71 11.834 -7.951 1.165 1.00 0.00 C ATOM 1040 C ASP A 71 12.401 -6.594 0.738 1.00 0.00 C ATOM 1041 O ASP A 71 13.006 -5.893 1.548 1.00 0.00 O ATOM 1042 CB ASP A 71 12.788 -9.073 0.746 1.00 0.00 C ATOM 1043 CG ASP A 71 12.387 -10.419 1.317 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.540 -10.447 2.234 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.922 -11.446 0.846 1.00 0.00 O ATOM 0 H ASP A 71 10.457 -8.828 -0.164 1.00 0.00 H new ATOM 0 HA ASP A 71 11.744 -7.937 2.251 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.814 -9.136 -0.342 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.798 -8.829 1.075 1.00 0.00 H new ATOM 1050 N ALA A 72 12.221 -6.226 -0.525 1.00 0.00 N ATOM 1051 CA ALA A 72 12.742 -4.951 -1.021 1.00 0.00 C ATOM 1052 C ALA A 72 12.023 -3.758 -0.393 1.00 0.00 C ATOM 1053 O ALA A 72 12.660 -2.800 0.044 1.00 0.00 O ATOM 1054 CB ALA A 72 12.640 -4.893 -2.538 1.00 0.00 C ATOM 0 H ALA A 72 11.724 -6.783 -1.220 1.00 0.00 H new ATOM 0 HA ALA A 72 13.791 -4.890 -0.731 1.00 0.00 H new ATOM 0 HB1 ALA A 72 13.031 -3.939 -2.893 1.00 0.00 H new ATOM 0 HB2 ALA A 72 13.220 -5.707 -2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.596 -4.991 -2.836 1.00 0.00 H new ATOM 1060 N CYS A 73 10.700 -3.824 -0.346 1.00 0.00 N ATOM 1061 CA CYS A 73 9.899 -2.751 0.233 1.00 0.00 C ATOM 1062 C CYS A 73 10.196 -2.610 1.719 1.00 0.00 C ATOM 1063 O CYS A 73 10.314 -1.498 2.236 1.00 0.00 O ATOM 1064 CB CYS A 73 8.414 -3.029 0.012 1.00 0.00 C ATOM 1065 SG CYS A 73 7.987 -3.339 -1.714 1.00 0.00 S ATOM 0 H CYS A 73 10.156 -4.610 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 73 10.158 -1.814 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 73 8.121 -3.891 0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.836 -2.179 0.374 1.00 0.00 H new ATOM 0 HG CYS A 73 9.038 -3.760 -2.352 1.00 0.00 H new ATOM 1071 N TYR A 74 10.333 -3.737 2.400 1.00 0.00 N ATOM 1072 CA TYR A 74 10.639 -3.725 3.822 1.00 0.00 C ATOM 1073 C TYR A 74 11.924 -2.936 4.055 1.00 0.00 C ATOM 1074 O TYR A 74 12.040 -2.181 5.018 1.00 0.00 O ATOM 1075 CB TYR A 74 10.781 -5.161 4.340 1.00 0.00 C ATOM 1076 CG TYR A 74 10.973 -5.267 5.837 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.892 -5.162 6.704 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.232 -5.490 6.381 1.00 0.00 C ATOM 1079 CE1 TYR A 74 10.061 -5.272 8.072 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.408 -5.601 7.748 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.321 -5.492 8.588 1.00 0.00 C ATOM 1082 OH TYR A 74 11.494 -5.604 9.949 1.00 0.00 O ATOM 0 H TYR A 74 10.238 -4.668 1.993 1.00 0.00 H new ATOM 0 HA TYR A 74 9.827 -3.245 4.368 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.892 -5.726 4.059 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.629 -5.632 3.843 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.904 -4.992 6.303 1.00 0.00 H new ATOM 0 HD2 TYR A 74 13.086 -5.578 5.726 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.211 -5.186 8.733 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.393 -5.772 8.156 1.00 0.00 H new ATOM 0 HH TYR A 74 12.013 -6.411 10.147 1.00 0.00 H new ATOM 1092 N LEU A 75 12.883 -3.124 3.155 1.00 0.00 N ATOM 1093 CA LEU A 75 14.171 -2.439 3.234 1.00 0.00 C ATOM 1094 C LEU A 75 14.061 -0.944 2.936 1.00 0.00 C ATOM 1095 O LEU A 75 14.583 -0.117 3.683 1.00 0.00 O ATOM 1096 CB LEU A 75 15.154 -3.084 2.259 1.00 0.00 C ATOM 1097 CG LEU A 75 15.966 -4.247 2.829 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.456 -5.154 1.711 1.00 0.00 C ATOM 1099 CD2 LEU A 75 17.138 -3.724 3.647 1.00 0.00 C ATOM 0 H LEU A 75 12.792 -3.750 2.355 1.00 0.00 H new ATOM 0 HA LEU A 75 14.529 -2.539 4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.599 -3.440 1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.845 -2.319 1.904 1.00 0.00 H new ATOM 0 HG LEU A 75 15.321 -4.831 3.485 1.00 0.00 H new ATOM 0 HD11 LEU A 75 17.032 -5.976 2.136 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.601 -5.554 1.166 1.00 0.00 H new ATOM 0 HD13 LEU A 75 17.087 -4.583 1.029 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.707 -4.564 4.046 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.784 -3.118 3.011 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.764 -3.115 4.470 1.00 0.00 H new ATOM 1111 N ALA A 76 13.407 -0.602 1.830 1.00 0.00 N ATOM 1112 CA ALA A 76 13.265 0.799 1.428 1.00 0.00 C ATOM 1113 C ALA A 76 12.579 1.634 2.507 1.00 0.00 C ATOM 1114 O ALA A 76 13.016 2.743 2.813 1.00 0.00 O ATOM 1115 CB ALA A 76 12.501 0.900 0.116 1.00 0.00 C ATOM 0 H ALA A 76 12.968 -1.270 1.197 1.00 0.00 H new ATOM 0 HA ALA A 76 14.268 1.202 1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 76 12.404 1.948 -0.169 1.00 0.00 H new ATOM 0 HB2 ALA A 76 13.041 0.361 -0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.509 0.464 0.238 1.00 0.00 H new ATOM 1121 N LEU A 77 11.513 1.100 3.086 1.00 0.00 N ATOM 1122 CA LEU A 77 10.785 1.807 4.136 1.00 0.00 C ATOM 1123 C LEU A 77 11.643 1.950 5.389 1.00 0.00 C ATOM 1124 O LEU A 77 11.589 2.968 6.077 1.00 0.00 O ATOM 1125 CB LEU A 77 9.488 1.073 4.468 1.00 0.00 C ATOM 1126 CG LEU A 77 8.426 1.093 3.364 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.250 0.215 3.750 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.959 2.517 3.089 1.00 0.00 C ATOM 0 H LEU A 77 11.132 0.184 2.850 1.00 0.00 H new ATOM 0 HA LEU A 77 10.543 2.805 3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.726 0.035 4.702 1.00 0.00 H new ATOM 0 HB3 LEU A 77 9.061 1.513 5.369 1.00 0.00 H new ATOM 0 HG LEU A 77 8.872 0.699 2.451 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.503 0.238 2.957 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.593 -0.809 3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.808 0.585 4.675 1.00 0.00 H new ATOM 0 HD21 LEU A 77 7.205 2.507 2.302 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.530 2.941 3.997 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.807 3.123 2.771 1.00 0.00 H new ATOM 1140 N ARG A 78 12.434 0.928 5.674 1.00 0.00 N ATOM 1141 CA ARG A 78 13.312 0.937 6.841 1.00 0.00 C ATOM 1142 C ARG A 78 14.442 1.955 6.698 1.00 0.00 C ATOM 1143 O ARG A 78 15.206 2.177 7.637 1.00 0.00 O ATOM 1144 CB ARG A 78 13.908 -0.453 7.068 1.00 0.00 C ATOM 1145 CG ARG A 78 12.930 -1.444 7.675 1.00 0.00 C ATOM 1146 CD ARG A 78 13.604 -2.772 7.973 1.00 0.00 C ATOM 1147 NE ARG A 78 13.202 -3.307 9.271 1.00 0.00 N ATOM 1148 CZ ARG A 78 13.903 -4.215 9.943 1.00 0.00 C ATOM 1149 NH1 ARG A 78 15.022 -4.705 9.428 1.00 0.00 N ATOM 1150 NH2 ARG A 78 13.486 -4.635 11.129 1.00 0.00 N ATOM 0 H ARG A 78 12.489 0.078 5.113 1.00 0.00 H new ATOM 0 HA ARG A 78 12.703 1.224 7.699 1.00 0.00 H new ATOM 0 HB2 ARG A 78 14.266 -0.845 6.116 1.00 0.00 H new ATOM 0 HB3 ARG A 78 14.775 -0.365 7.722 1.00 0.00 H new ATOM 0 HG2 ARG A 78 12.513 -1.031 8.594 1.00 0.00 H new ATOM 0 HG3 ARG A 78 12.097 -1.602 6.990 1.00 0.00 H new ATOM 0 HD2 ARG A 78 13.354 -3.489 7.191 1.00 0.00 H new ATOM 0 HD3 ARG A 78 14.686 -2.643 7.953 1.00 0.00 H new ATOM 0 HE ARG A 78 12.335 -2.965 9.685 1.00 0.00 H new ATOM 0 HH11 ARG A 78 15.346 -4.385 8.515 1.00 0.00 H new ATOM 0 HH12 ARG A 78 15.559 -5.402 9.945 1.00 0.00 H new ATOM 0 HH21 ARG A 78 12.625 -4.261 11.529 1.00 0.00 H new ATOM 0 HH22 ARG A 78 14.026 -5.332 11.642 1.00 0.00 H new ATOM 1164 N SER A 79 14.549 2.569 5.523 1.00 0.00 N ATOM 1165 CA SER A 79 15.596 3.555 5.285 1.00 0.00 C ATOM 1166 C SER A 79 15.470 4.730 6.249 1.00 0.00 C ATOM 1167 O SER A 79 16.133 4.768 7.285 1.00 0.00 O ATOM 1168 CB SER A 79 15.536 4.056 3.840 1.00 0.00 C ATOM 1169 OG SER A 79 15.847 3.018 2.926 1.00 0.00 O ATOM 0 H SER A 79 13.930 2.403 4.729 1.00 0.00 H new ATOM 0 HA SER A 79 16.558 3.072 5.455 1.00 0.00 H new ATOM 0 HB2 SER A 79 14.540 4.445 3.628 1.00 0.00 H new ATOM 0 HB3 SER A 79 16.235 4.882 3.709 1.00 0.00 H new ATOM 0 HG SER A 79 15.017 2.626 2.582 1.00 0.00 H new ATOM 1175 N SER A 80 14.614 5.687 5.904 1.00 0.00 N ATOM 1176 CA SER A 80 14.405 6.859 6.745 1.00 0.00 C ATOM 1177 C SER A 80 12.921 7.112 6.978 1.00 0.00 C ATOM 1178 O SER A 80 12.097 6.900 6.087 1.00 0.00 O ATOM 1179 CB SER A 80 15.047 8.091 6.107 1.00 0.00 C ATOM 1180 OG SER A 80 16.447 7.920 5.964 1.00 0.00 O ATOM 0 H SER A 80 14.056 5.674 5.050 1.00 0.00 H new ATOM 0 HA SER A 80 14.876 6.667 7.709 1.00 0.00 H new ATOM 0 HB2 SER A 80 14.598 8.275 5.131 1.00 0.00 H new ATOM 0 HB3 SER A 80 14.845 8.969 6.721 1.00 0.00 H new ATOM 0 HG SER A 80 16.834 8.721 5.552 1.00 0.00 H new ATOM 1186 N ASN A 81 12.586 7.576 8.177 1.00 0.00 N ATOM 1187 CA ASN A 81 11.201 7.871 8.522 1.00 0.00 C ATOM 1188 C ASN A 81 10.635 8.939 7.593 1.00 0.00 C ATOM 1189 O ASN A 81 9.452 8.919 7.252 1.00 0.00 O ATOM 1190 CB ASN A 81 11.102 8.331 9.977 1.00 0.00 C ATOM 1191 CG ASN A 81 11.496 7.243 10.956 1.00 0.00 C ATOM 1192 OD1 ASN A 81 11.511 6.060 10.614 1.00 0.00 O ATOM 1193 ND2 ASN A 81 11.819 7.640 12.181 1.00 0.00 N ATOM 0 H ASN A 81 13.255 7.756 8.926 1.00 0.00 H new ATOM 0 HA ASN A 81 10.615 6.960 8.402 1.00 0.00 H new ATOM 0 HB2 ASN A 81 11.744 9.199 10.125 1.00 0.00 H new ATOM 0 HB3 ASN A 81 10.081 8.651 10.185 1.00 0.00 H new ATOM 0 HD21 ASN A 81 12.094 6.954 12.884 1.00 0.00 H new ATOM 0 HD22 ASN A 81 11.792 8.631 12.419 1.00 0.00 H new ATOM 1200 N MET A 82 11.494 9.868 7.184 1.00 0.00 N ATOM 1201 CA MET A 82 11.091 10.947 6.290 1.00 0.00 C ATOM 1202 C MET A 82 11.236 10.521 4.832 1.00 0.00 C ATOM 1203 O MET A 82 12.221 9.885 4.457 1.00 0.00 O ATOM 1204 CB MET A 82 11.929 12.199 6.556 1.00 0.00 C ATOM 1205 CG MET A 82 11.743 12.771 7.952 1.00 0.00 C ATOM 1206 SD MET A 82 10.025 13.188 8.308 1.00 0.00 S ATOM 1207 CE MET A 82 9.723 14.453 7.076 1.00 0.00 C ATOM 0 H MET A 82 12.476 9.894 7.459 1.00 0.00 H new ATOM 0 HA MET A 82 10.043 11.176 6.482 1.00 0.00 H new ATOM 0 HB2 MET A 82 12.982 11.959 6.408 1.00 0.00 H new ATOM 0 HB3 MET A 82 11.670 12.962 5.822 1.00 0.00 H new ATOM 0 HG2 MET A 82 12.097 12.048 8.687 1.00 0.00 H new ATOM 0 HG3 MET A 82 12.359 13.663 8.060 1.00 0.00 H new ATOM 0 HE1 MET A 82 8.822 15.007 7.337 1.00 0.00 H new ATOM 0 HE2 MET A 82 10.572 15.136 7.040 1.00 0.00 H new ATOM 0 HE3 MET A 82 9.592 13.986 6.100 1.00 0.00 H new ATOM 1217 N ALA A 83 10.250 10.872 4.014 1.00 0.00 N ATOM 1218 CA ALA A 83 10.271 10.522 2.598 1.00 0.00 C ATOM 1219 C ALA A 83 11.482 11.133 1.900 1.00 0.00 C ATOM 1220 O ALA A 83 11.917 12.233 2.239 1.00 0.00 O ATOM 1221 CB ALA A 83 8.985 10.975 1.923 1.00 0.00 C ATOM 0 H ALA A 83 9.427 11.398 4.306 1.00 0.00 H new ATOM 0 HA ALA A 83 10.347 9.438 2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 83 9.015 10.707 0.867 1.00 0.00 H new ATOM 0 HB2 ALA A 83 8.134 10.487 2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 83 8.884 12.056 2.021 1.00 0.00 H new ATOM 1227 N GLY A 84 12.020 10.411 0.922 1.00 0.00 N ATOM 1228 CA GLY A 84 13.175 10.898 0.190 1.00 0.00 C ATOM 1229 C GLY A 84 14.289 9.873 0.117 1.00 0.00 C ATOM 1230 O GLY A 84 14.772 9.600 -1.003 1.00 0.00 O ATOM 1231 OXT GLY A 84 14.681 9.345 1.179 1.00 0.00 O ATOM 0 H GLY A 84 11.677 9.498 0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 84 12.872 11.173 -0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 84 13.549 11.803 0.668 1.00 0.00 H new TER 1235 GLY A 84