USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 448 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 29 CYS SG : rot -12:sc= -56.8! USER MOD Set 1.2: A 33 TYR OH : rot -59:sc= -4.81! USER MOD Set 1.3: A 53 CYS SG : rot -153:sc= -42.9! USER MOD Set 1.4: A 56 CYS SG : rot 163:sc= -45.6! USER MOD Set 2.1: A 11 CYS SG : rot 142:sc= -41! USER MOD Set 2.2: A 13 CYS SG : rot -72:sc= -37.7! USER MOD Set 2.3: A 15 THR OG1 : rot 171:sc= -0.169 USER MOD Set 2.4: A 23 TYR OH : rot 166:sc= -1.87! USER MOD Set 2.5: A 34 HIS : no HD1:sc= -19.5! C(o=-1.5e+02!,f=-2.1e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 126:sc= -47.4! USER MOD Single : A 1 GLY N :NH3+ -134:sc= -0.4 (180deg=-1.81!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= -0.27 (180deg=-0.993) USER MOD Single : A 17 TYR OH : rot 156:sc= -0.157 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -151:sc= -0.211 (180deg=-1.45) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.667 K(o=-0.67,f=-2.7!) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.196 F(o=-1.2!,f=-0.2) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 172:sc= -2.17 USER MOD Single : A 55 GLN : amide:sc= -4.24! C(o=-4.2!,f=-3.9!) USER MOD Single : A 57 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.614 -3.115 11.972 1.00 0.00 N ATOM 2 CA GLY A 1 -4.215 -1.679 11.962 1.00 0.00 C ATOM 3 C GLY A 1 -3.711 -1.281 13.346 1.00 0.00 C ATOM 4 O GLY A 1 -4.405 -0.598 14.099 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.226 -3.589 11.132 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.244 -3.572 12.829 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.651 -3.187 11.962 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.436 -1.512 11.218 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.064 -1.057 11.680 1.00 0.00 H new ATOM 10 N PRO A 2 -2.520 -1.695 13.687 1.00 0.00 N ATOM 11 CA PRO A 2 -1.902 -1.380 15.008 1.00 0.00 C ATOM 12 C PRO A 2 -1.880 0.123 15.288 1.00 0.00 C ATOM 13 O PRO A 2 -1.818 0.547 16.441 1.00 0.00 O ATOM 14 CB PRO A 2 -0.477 -1.937 14.893 1.00 0.00 C ATOM 15 CG PRO A 2 -0.541 -2.969 13.813 1.00 0.00 C ATOM 16 CD PRO A 2 -1.633 -2.513 12.846 1.00 0.00 C ATOM 0 HA PRO A 2 -2.464 -1.815 15.834 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.234 -1.150 14.642 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.149 -2.375 15.836 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.418 -3.057 13.302 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.773 -3.950 14.227 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.220 -1.936 12.019 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.162 -3.360 12.411 1.00 0.00 H new ATOM 24 N LEU A 3 -1.932 0.919 14.225 1.00 0.00 N ATOM 25 CA LEU A 3 -1.918 2.373 14.366 1.00 0.00 C ATOM 26 C LEU A 3 -3.341 2.916 14.438 1.00 0.00 C ATOM 27 O LEU A 3 -4.234 2.444 13.735 1.00 0.00 O ATOM 28 CB LEU A 3 -1.191 3.006 13.177 1.00 0.00 C ATOM 29 CG LEU A 3 0.193 2.371 13.016 1.00 0.00 C ATOM 30 CD1 LEU A 3 0.936 3.057 11.868 1.00 0.00 C ATOM 31 CD2 LEU A 3 0.994 2.540 14.313 1.00 0.00 C ATOM 0 H LEU A 3 -1.984 0.586 13.262 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.395 2.625 15.289 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.774 2.866 12.266 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.092 4.081 13.330 1.00 0.00 H new ATOM 0 HG LEU A 3 0.079 1.309 12.797 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.922 2.606 11.752 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.370 2.935 10.944 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.046 4.119 12.089 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.978 2.087 14.194 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.107 3.601 14.535 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.466 2.052 15.133 1.00 0.00 H new ATOM 43 N GLY A 4 -3.545 3.914 15.294 1.00 50.00 N ATOM 44 CA GLY A 4 -4.863 4.518 15.452 1.00 50.00 C ATOM 45 C GLY A 4 -5.089 5.610 14.413 1.00 50.00 C ATOM 46 O GLY A 4 -4.271 5.802 13.514 1.00 50.00 O ATOM 0 H GLY A 4 -2.819 4.319 15.885 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -5.632 3.752 15.354 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -4.957 4.938 16.453 1.00 50.00 H new ATOM 50 N SER A 5 -6.202 6.325 14.543 1.00 50.00 N ATOM 51 CA SER A 5 -6.522 7.396 13.607 1.00 50.00 C ATOM 52 C SER A 5 -5.694 8.638 13.918 1.00 50.00 C ATOM 53 O SER A 5 -5.775 9.644 13.214 1.00 50.00 O ATOM 54 CB SER A 5 -8.010 7.737 13.692 1.00 50.00 C ATOM 55 OG SER A 5 -8.773 6.612 13.278 1.00 50.00 O ATOM 0 H SER A 5 -6.892 6.184 15.281 1.00 50.00 H new ATOM 0 HA SER A 5 -6.286 7.057 12.598 1.00 50.00 H new ATOM 0 HB2 SER A 5 -8.274 8.014 14.713 1.00 50.00 H new ATOM 0 HB3 SER A 5 -8.235 8.596 13.060 1.00 50.00 H new ATOM 0 HG SER A 5 -9.728 6.826 13.333 1.00 50.00 H new ATOM 61 N ASP A 6 -4.893 8.555 14.975 1.00 50.00 N ATOM 62 CA ASP A 6 -4.047 9.674 15.373 1.00 50.00 C ATOM 63 C ASP A 6 -3.113 10.069 14.233 1.00 50.00 C ATOM 64 O ASP A 6 -2.814 11.247 14.041 1.00 50.00 O ATOM 65 CB ASP A 6 -3.220 9.293 16.602 1.00 50.00 C ATOM 66 CG ASP A 6 -4.135 9.105 17.808 1.00 50.00 C ATOM 67 OD1 ASP A 6 -5.287 9.494 17.720 1.00 50.00 O ATOM 68 OD2 ASP A 6 -3.668 8.573 18.802 1.00 50.00 O ATOM 0 H ASP A 6 -4.812 7.729 15.569 1.00 50.00 H new ATOM 0 HA ASP A 6 -4.688 10.522 15.615 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -2.667 8.374 16.408 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -2.484 10.070 16.811 1.00 50.00 H new ATOM 73 N THR A 7 -2.654 9.071 13.482 1.00 50.00 N ATOM 74 CA THR A 7 -1.750 9.320 12.365 1.00 50.00 C ATOM 75 C THR A 7 -2.528 9.755 11.128 1.00 50.00 C ATOM 76 O THR A 7 -3.755 9.673 11.090 1.00 50.00 O ATOM 77 CB THR A 7 -0.951 8.057 12.042 1.00 50.00 C ATOM 78 OG1 THR A 7 -1.812 7.091 11.457 1.00 50.00 O ATOM 79 CG2 THR A 7 -0.343 7.491 13.326 1.00 50.00 C ATOM 0 H THR A 7 -2.892 8.090 13.626 1.00 50.00 H new ATOM 0 HA THR A 7 -1.067 10.119 12.653 1.00 50.00 H new ATOM 0 HB THR A 7 -0.151 8.302 11.343 1.00 50.00 H new ATOM 0 HG1 THR A 7 -1.301 6.281 11.248 1.00 50.00 H new ATOM 0 HG21 THR A 7 0.226 6.591 13.093 1.00 50.00 H new ATOM 0 HG22 THR A 7 0.319 8.233 13.773 1.00 50.00 H new ATOM 0 HG23 THR A 7 -1.140 7.245 14.028 1.00 50.00 H new ATOM 87 N LYS A 8 -1.800 10.225 10.120 1.00 25.00 N ATOM 88 CA LYS A 8 -2.424 10.678 8.884 1.00 25.00 C ATOM 89 C LYS A 8 -2.899 9.494 8.046 1.00 25.00 C ATOM 90 O LYS A 8 -2.782 8.340 8.457 1.00 25.00 O ATOM 91 CB LYS A 8 -1.434 11.513 8.066 1.00 50.00 C ATOM 92 CG LYS A 8 -0.899 12.679 8.917 1.00 50.00 C ATOM 93 CD LYS A 8 -1.560 13.992 8.486 1.00 50.00 C ATOM 94 CE LYS A 8 -3.055 13.944 8.806 1.00 50.00 C ATOM 95 NZ LYS A 8 -3.618 15.324 8.762 1.00 50.00 N ATOM 0 H LYS A 8 -0.783 10.302 10.135 1.00 25.00 H new ATOM 0 HA LYS A 8 -3.286 11.290 9.149 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -0.607 10.887 7.732 1.00 50.00 H new ATOM 0 HB3 LYS A 8 -1.923 11.899 7.172 1.00 50.00 H new ATOM 0 HG2 LYS A 8 -1.099 12.491 9.972 1.00 50.00 H new ATOM 0 HG3 LYS A 8 0.183 12.754 8.806 1.00 50.00 H new ATOM 0 HD2 LYS A 8 -1.094 14.832 9.002 1.00 50.00 H new ATOM 0 HD3 LYS A 8 -1.411 14.152 7.418 1.00 50.00 H new ATOM 0 HE2 LYS A 8 -3.571 13.306 8.088 1.00 50.00 H new ATOM 0 HE3 LYS A 8 -3.213 13.507 9.792 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 -4.634 15.291 8.980 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 -3.133 15.919 9.463 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 -3.480 15.725 7.812 1.00 50.00 H new ATOM 109 N LEU A 9 -3.442 9.800 6.874 1.00 16.66 N ATOM 110 CA LEU A 9 -3.948 8.770 5.972 1.00 16.66 C ATOM 111 C LEU A 9 -2.802 7.893 5.472 1.00 16.66 C ATOM 112 O LEU A 9 -1.645 8.311 5.483 1.00 16.66 O ATOM 113 CB LEU A 9 -4.648 9.432 4.784 1.00 25.00 C ATOM 114 CG LEU A 9 -5.319 10.740 5.240 1.00 25.00 C ATOM 115 CD1 LEU A 9 -4.395 11.929 4.949 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.643 10.929 4.493 1.00 50.00 C ATOM 0 H LEU A 9 -3.544 10.753 6.525 1.00 16.66 H new ATOM 0 HA LEU A 9 -4.658 8.143 6.512 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.927 9.639 3.993 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.394 8.756 4.366 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.511 10.686 6.312 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -4.876 12.852 5.274 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.456 11.800 5.487 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -4.196 11.981 3.879 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -7.115 11.856 4.818 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.452 10.976 3.421 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -7.305 10.090 4.708 1.00 50.00 H new ATOM 128 N TYR A 10 -3.124 6.672 5.045 1.00 25.00 N ATOM 129 CA TYR A 10 -2.103 5.755 4.562 1.00 25.00 C ATOM 130 C TYR A 10 -2.036 5.806 3.038 1.00 25.00 C ATOM 131 O TYR A 10 -1.071 6.306 2.460 1.00 25.00 O ATOM 132 CB TYR A 10 -2.472 4.362 5.062 1.00 25.00 C ATOM 133 CG TYR A 10 -2.959 4.507 6.486 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.272 4.932 6.737 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.093 4.254 7.553 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.713 5.099 8.056 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.535 4.414 8.871 1.00 25.00 C ATOM 138 CZ TYR A 10 -3.844 4.838 9.122 1.00 25.00 C ATOM 139 OH TYR A 10 -4.279 5.003 10.422 1.00 25.00 O ATOM 0 H TYR A 10 -4.074 6.302 5.025 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.116 6.029 4.934 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.247 3.922 4.434 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.609 3.697 5.017 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.942 5.130 5.914 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.080 3.934 7.360 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.723 5.429 8.250 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -1.866 4.210 9.694 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.553 4.779 11.041 1.00 25.00 H new ATOM 149 N CYS A 11 -3.083 5.310 2.403 1.00 16.66 N ATOM 150 CA CYS A 11 -3.185 5.310 0.952 1.00 16.66 C ATOM 151 C CYS A 11 -2.673 6.620 0.371 1.00 16.66 C ATOM 152 O CYS A 11 -3.245 7.686 0.599 1.00 16.66 O ATOM 153 CB CYS A 11 -4.652 5.094 0.568 1.00 16.66 C ATOM 154 SG CYS A 11 -4.959 5.478 -1.203 1.00 16.66 S ATOM 0 H CYS A 11 -3.886 4.896 2.877 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.570 4.507 0.545 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.932 4.060 0.769 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.287 5.723 1.192 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.818 4.631 -1.688 1.00 16.66 H new ATOM 159 N ILE A 12 -1.590 6.523 -0.393 1.00 16.66 N ATOM 160 CA ILE A 12 -0.993 7.692 -1.024 1.00 16.66 C ATOM 161 C ILE A 12 -2.063 8.441 -1.805 1.00 16.66 C ATOM 162 O ILE A 12 -1.844 9.547 -2.298 1.00 16.66 O ATOM 163 CB ILE A 12 0.123 7.230 -1.967 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.496 6.661 -3.253 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.948 6.138 -1.276 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.596 6.050 -4.134 1.00 50.00 C ATOM 0 H ILE A 12 -1.108 5.646 -0.590 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.575 8.357 -0.268 1.00 16.66 H new ATOM 0 HB ILE A 12 0.765 8.075 -2.215 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.240 5.904 -3.004 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.014 7.451 -3.797 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.743 5.806 -1.943 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.385 6.537 -0.360 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.303 5.294 -1.032 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.148 5.649 -5.043 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.324 6.818 -4.396 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.095 5.247 -3.591 1.00 50.00 H new ATOM 178 N CYS A 13 -3.219 7.805 -1.908 1.00 16.66 N ATOM 179 CA CYS A 13 -4.350 8.364 -2.623 1.00 16.66 C ATOM 180 C CYS A 13 -5.071 9.395 -1.754 1.00 16.66 C ATOM 181 O CYS A 13 -6.100 9.944 -2.148 1.00 16.66 O ATOM 182 CB CYS A 13 -5.308 7.233 -3.028 1.00 16.66 C ATOM 183 SG CYS A 13 -5.041 5.760 -1.957 1.00 16.66 S ATOM 0 H CYS A 13 -3.397 6.888 -1.498 1.00 16.66 H new ATOM 0 HA CYS A 13 -3.995 8.868 -3.522 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.340 7.572 -2.941 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.147 6.966 -4.072 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.913 5.194 -2.270 1.00 16.66 H new ATOM 188 N LYS A 14 -4.507 9.657 -0.576 1.00 16.66 N ATOM 189 CA LYS A 14 -5.074 10.634 0.353 1.00 16.66 C ATOM 190 C LYS A 14 -6.428 10.185 0.902 1.00 16.66 C ATOM 191 O LYS A 14 -7.418 10.911 0.801 1.00 16.66 O ATOM 192 CB LYS A 14 -5.224 11.994 -0.336 1.00 25.00 C ATOM 193 CG LYS A 14 -3.861 12.449 -0.863 1.00 25.00 C ATOM 194 CD LYS A 14 -3.940 13.915 -1.299 1.00 25.00 C ATOM 195 CE LYS A 14 -4.921 14.059 -2.466 1.00 25.00 C ATOM 196 NZ LYS A 14 -4.706 12.952 -3.442 1.00 25.00 N ATOM 0 H LYS A 14 -3.656 9.205 -0.241 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.384 10.720 1.193 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.938 11.922 -1.156 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.619 12.728 0.366 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.103 12.330 -0.089 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.559 11.825 -1.704 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -4.262 14.535 -0.463 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -2.953 14.269 -1.596 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -5.946 14.037 -2.097 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -4.779 15.022 -2.956 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -5.092 13.226 -4.368 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -3.687 12.763 -3.533 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -5.189 12.094 -3.106 1.00 25.00 H new ATOM 210 N THR A 15 -6.464 8.995 1.501 1.00 25.00 N ATOM 211 CA THR A 15 -7.702 8.477 2.082 1.00 25.00 C ATOM 212 C THR A 15 -7.379 7.621 3.317 1.00 25.00 C ATOM 213 O THR A 15 -6.379 6.902 3.323 1.00 25.00 O ATOM 214 CB THR A 15 -8.461 7.642 1.037 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.740 7.661 -0.187 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.857 8.228 0.807 1.00 50.00 C ATOM 0 H THR A 15 -5.658 8.377 1.596 1.00 25.00 H new ATOM 0 HA THR A 15 -8.333 9.312 2.388 1.00 25.00 H new ATOM 0 HB THR A 15 -8.558 6.619 1.399 1.00 50.00 H new ATOM 0 HG1 THR A 15 -8.137 7.018 -0.811 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.385 7.629 0.065 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.414 8.220 1.744 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.767 9.253 0.448 1.00 50.00 H new ATOM 224 N PRO A 16 -8.182 7.685 4.358 1.00 50.00 N ATOM 225 CA PRO A 16 -7.935 6.897 5.609 1.00 50.00 C ATOM 226 C PRO A 16 -8.038 5.391 5.375 1.00 50.00 C ATOM 227 O PRO A 16 -8.748 4.944 4.474 1.00 50.00 O ATOM 228 CB PRO A 16 -9.029 7.372 6.583 1.00 50.00 C ATOM 229 CG PRO A 16 -9.618 8.606 5.977 1.00 50.00 C ATOM 230 CD PRO A 16 -9.405 8.495 4.471 1.00 50.00 C ATOM 0 HA PRO A 16 -6.926 7.059 5.989 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.790 6.603 6.719 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.610 7.583 7.567 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.679 8.686 6.214 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -9.135 9.500 6.372 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -10.251 8.015 3.980 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.282 9.475 4.009 1.00 50.00 H new ATOM 238 N TYR A 17 -7.339 4.607 6.197 1.00 25.00 N ATOM 239 CA TYR A 17 -7.388 3.162 6.059 1.00 25.00 C ATOM 240 C TYR A 17 -8.818 2.690 6.189 1.00 25.00 C ATOM 241 O TYR A 17 -9.608 3.262 6.939 1.00 25.00 O ATOM 242 CB TYR A 17 -6.561 2.477 7.141 1.00 25.00 C ATOM 243 CG TYR A 17 -6.385 1.021 6.792 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.426 0.115 7.014 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.179 0.580 6.238 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.259 -1.234 6.685 1.00 50.00 C ATOM 247 CE2 TYR A 17 -5.012 -0.769 5.914 1.00 25.00 C ATOM 248 CZ TYR A 17 -6.052 -1.676 6.137 1.00 50.00 C ATOM 249 OH TYR A 17 -5.886 -3.009 5.822 1.00 50.00 O ATOM 0 H TYR A 17 -6.743 4.947 6.952 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.982 2.906 5.081 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.588 2.961 7.231 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.056 2.573 8.108 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.358 0.456 7.439 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.377 1.282 6.061 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.063 -1.934 6.855 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -4.079 -1.111 5.491 1.00 25.00 H new ATOM 0 HH TYR A 17 -5.194 -3.099 5.134 1.00 50.00 H new ATOM 259 N ASP A 18 -9.142 1.646 5.457 1.00 25.00 N ATOM 260 CA ASP A 18 -10.491 1.097 5.494 1.00 25.00 C ATOM 261 C ASP A 18 -10.471 -0.426 5.446 1.00 25.00 C ATOM 262 O ASP A 18 -10.036 -1.022 4.465 1.00 25.00 O ATOM 263 CB ASP A 18 -11.287 1.636 4.314 1.00 50.00 C ATOM 264 CG ASP A 18 -11.658 3.098 4.545 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.494 3.564 5.660 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.106 3.730 3.603 1.00 50.00 O ATOM 0 H ASP A 18 -8.499 1.160 4.832 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.959 1.399 6.431 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.701 1.543 3.399 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.191 1.043 4.175 1.00 50.00 H new ATOM 271 N GLU A 19 -10.960 -1.048 6.508 1.00 25.00 N ATOM 272 CA GLU A 19 -11.006 -2.501 6.576 1.00 25.00 C ATOM 273 C GLU A 19 -11.846 -3.052 5.431 1.00 25.00 C ATOM 274 O GLU A 19 -11.755 -4.231 5.089 1.00 25.00 O ATOM 275 CB GLU A 19 -11.596 -2.934 7.913 1.00 50.00 C ATOM 276 CG GLU A 19 -10.752 -2.349 9.045 1.00 50.00 C ATOM 277 CD GLU A 19 -9.355 -2.962 9.024 1.00 50.00 C ATOM 278 OE1 GLU A 19 -9.190 -3.990 8.391 1.00 50.00 O ATOM 279 OE2 GLU A 19 -8.470 -2.392 9.642 1.00 50.00 O ATOM 0 H GLU A 19 -11.329 -0.572 7.331 1.00 25.00 H new ATOM 0 HA GLU A 19 -9.993 -2.895 6.488 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.627 -2.592 7.997 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.615 -4.022 7.981 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -10.685 -1.266 8.938 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -11.230 -2.545 10.005 1.00 50.00 H new ATOM 286 N SER A 20 -12.637 -2.177 4.823 1.00 50.00 N ATOM 287 CA SER A 20 -13.462 -2.570 3.688 1.00 50.00 C ATOM 288 C SER A 20 -12.557 -2.675 2.481 1.00 50.00 C ATOM 289 O SER A 20 -12.790 -3.448 1.553 1.00 50.00 O ATOM 290 CB SER A 20 -14.556 -1.531 3.440 1.00 50.00 C ATOM 291 OG SER A 20 -15.320 -1.361 4.627 1.00 50.00 O ATOM 0 H SER A 20 -12.725 -1.198 5.094 1.00 50.00 H new ATOM 0 HA SER A 20 -13.949 -3.525 3.885 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.111 -0.582 3.141 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.200 -1.853 2.622 1.00 50.00 H new ATOM 0 HG SER A 20 -16.021 -0.694 4.472 1.00 50.00 H new ATOM 297 N LYS A 21 -11.500 -1.883 2.548 1.00 16.66 N ATOM 298 CA LYS A 21 -10.485 -1.835 1.523 1.00 16.66 C ATOM 299 C LYS A 21 -9.292 -2.625 2.004 1.00 16.66 C ATOM 300 O LYS A 21 -9.097 -2.796 3.207 1.00 16.66 O ATOM 301 CB LYS A 21 -10.110 -0.386 1.266 1.00 16.66 C ATOM 302 CG LYS A 21 -9.931 -0.181 -0.232 1.00 16.66 C ATOM 303 CD LYS A 21 -11.298 -0.113 -0.924 1.00 25.00 C ATOM 304 CE LYS A 21 -11.110 0.302 -2.383 1.00 50.00 C ATOM 305 NZ LYS A 21 -10.766 1.752 -2.446 1.00 50.00 N ATOM 0 H LYS A 21 -11.326 -1.249 3.328 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.848 -2.267 0.590 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.886 0.278 1.647 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.190 -0.136 1.793 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.375 0.738 -0.417 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.343 -0.998 -0.651 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.793 -1.083 -0.871 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.942 0.602 -0.411 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -10.319 -0.291 -2.842 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -12.022 0.109 -2.948 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -11.106 2.151 -3.344 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -11.218 2.251 -1.653 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.734 1.867 -2.385 1.00 50.00 H new ATOM 319 N PHE A 22 -8.510 -3.128 1.075 1.00 16.66 N ATOM 320 CA PHE A 22 -7.354 -3.914 1.440 1.00 16.66 C ATOM 321 C PHE A 22 -6.087 -3.175 1.108 1.00 16.66 C ATOM 322 O PHE A 22 -6.057 -2.342 0.204 1.00 16.66 O ATOM 323 CB PHE A 22 -7.370 -5.218 0.713 1.00 16.66 C ATOM 324 CG PHE A 22 -7.236 -4.898 -0.729 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.372 -4.663 -1.492 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.969 -4.772 -1.282 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.245 -4.294 -2.824 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.830 -4.417 -2.612 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.970 -4.171 -3.395 1.00 16.66 C ATOM 0 H PHE A 22 -8.651 -3.009 0.072 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.389 -4.095 2.514 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.553 -5.858 1.046 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.297 -5.758 0.906 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.352 -4.767 -1.050 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.094 -4.951 -0.675 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.126 -4.102 -3.419 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.846 -4.329 -3.048 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.865 -3.888 -4.432 1.00 16.66 H new ATOM 339 N TYR A 23 -5.054 -3.460 1.874 1.00 16.66 N ATOM 340 CA TYR A 23 -3.795 -2.778 1.693 1.00 16.66 C ATOM 341 C TYR A 23 -2.611 -3.691 1.568 1.00 16.66 C ATOM 342 O TYR A 23 -2.640 -4.883 1.878 1.00 16.66 O ATOM 343 CB TYR A 23 -3.558 -1.864 2.881 1.00 16.66 C ATOM 344 CG TYR A 23 -4.745 -0.959 2.993 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.978 -1.474 3.376 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.622 0.386 2.679 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.082 -0.639 3.452 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.718 1.228 2.751 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.960 0.720 3.140 1.00 50.00 C ATOM 350 OH TYR A 23 -8.058 1.552 3.226 1.00 50.00 O ATOM 0 H TYR A 23 -5.063 -4.154 2.621 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.878 -2.232 0.753 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.432 -2.446 3.794 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.645 -1.285 2.743 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.076 -2.523 3.614 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.663 0.780 2.376 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.039 -1.038 3.753 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.613 2.275 2.507 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.764 2.486 3.197 1.00 50.00 H new ATOM 360 N ILE A 24 -1.555 -3.039 1.164 1.00 16.66 N ATOM 361 CA ILE A 24 -0.243 -3.639 1.017 1.00 16.66 C ATOM 362 C ILE A 24 0.691 -2.761 1.826 1.00 16.66 C ATOM 363 O ILE A 24 0.671 -1.539 1.679 1.00 16.66 O ATOM 364 CB ILE A 24 0.200 -3.696 -0.450 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.105 -2.307 -1.100 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.650 -4.705 -1.231 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.286 -1.685 -0.892 1.00 16.66 C ATOM 0 H ILE A 24 -1.577 -2.049 0.920 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.243 -4.672 1.365 1.00 16.66 H new ATOM 0 HB ILE A 24 1.240 -4.021 -0.478 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.866 -1.652 -0.675 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.314 -2.388 -2.167 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.321 -4.731 -2.270 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.537 -5.695 -0.789 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.698 -4.407 -1.190 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.320 -0.703 -1.364 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.043 -2.329 -1.340 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.482 -1.582 0.175 1.00 16.66 H new ATOM 379 N GLY A 25 1.439 -3.349 2.741 1.00 16.66 N ATOM 380 CA GLY A 25 2.274 -2.544 3.616 1.00 16.66 C ATOM 381 C GLY A 25 3.706 -2.327 3.143 1.00 16.66 C ATOM 382 O GLY A 25 4.484 -3.264 2.978 1.00 16.66 O ATOM 0 H GLY A 25 1.487 -4.356 2.897 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.801 -1.570 3.745 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.302 -3.017 4.598 1.00 16.66 H new ATOM 386 N CYS A 26 4.043 -1.047 3.005 1.00 16.66 N ATOM 387 CA CYS A 26 5.371 -0.613 2.637 1.00 16.66 C ATOM 388 C CYS A 26 6.383 -1.344 3.518 1.00 16.66 C ATOM 389 O CYS A 26 6.397 -1.158 4.734 1.00 16.66 O ATOM 390 CB CYS A 26 5.445 0.902 2.914 1.00 16.66 C ATOM 391 SG CYS A 26 6.440 1.803 1.643 1.00 16.66 S ATOM 0 H CYS A 26 3.387 -0.279 3.149 1.00 16.66 H new ATOM 0 HA CYS A 26 5.587 -0.824 1.590 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.436 1.313 2.940 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.883 1.068 3.898 1.00 16.66 H new ATOM 396 N ASP A 27 7.217 -2.178 2.916 1.00 16.66 N ATOM 397 CA ASP A 27 8.202 -2.918 3.689 1.00 16.66 C ATOM 398 C ASP A 27 9.104 -1.952 4.435 1.00 16.66 C ATOM 399 O ASP A 27 9.554 -2.235 5.545 1.00 16.66 O ATOM 400 CB ASP A 27 9.037 -3.813 2.775 1.00 25.00 C ATOM 401 CG ASP A 27 9.995 -4.658 3.605 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.573 -5.696 4.087 1.00 25.00 O ATOM 403 OD2 ASP A 27 11.137 -4.255 3.747 1.00 25.00 O ATOM 0 H ASP A 27 7.233 -2.358 1.912 1.00 16.66 H new ATOM 0 HA ASP A 27 7.679 -3.549 4.408 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.383 -4.459 2.189 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.598 -3.202 2.068 1.00 25.00 H new ATOM 408 N ARG A 28 9.364 -0.809 3.812 1.00 16.66 N ATOM 409 CA ARG A 28 10.215 0.203 4.415 1.00 16.66 C ATOM 410 C ARG A 28 9.421 1.466 4.757 1.00 16.66 C ATOM 411 O ARG A 28 9.832 2.237 5.623 1.00 16.66 O ATOM 412 CB ARG A 28 11.370 0.539 3.454 1.00 16.66 C ATOM 413 CG ARG A 28 11.636 2.050 3.449 1.00 16.66 C ATOM 414 CD ARG A 28 12.857 2.365 2.583 1.00 50.00 C ATOM 415 NE ARG A 28 14.084 2.215 3.361 1.00 50.00 N ATOM 416 CZ ARG A 28 14.782 1.082 3.355 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.371 0.060 2.653 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.879 0.989 4.056 1.00 50.00 N ATOM 0 H ARG A 28 8.998 -0.562 2.892 1.00 16.66 H new ATOM 0 HA ARG A 28 10.619 -0.193 5.346 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.271 0.005 3.757 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.124 0.203 2.447 1.00 16.66 H new ATOM 0 HG2 ARG A 28 10.763 2.580 3.067 1.00 16.66 H new ATOM 0 HG3 ARG A 28 11.802 2.401 4.467 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.881 1.698 1.721 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.785 3.382 2.198 1.00 50.00 H new ATOM 0 HE ARG A 28 14.414 2.999 3.924 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.512 0.129 2.107 1.00 50.00 H new ATOM 0 HH12 ARG A 28 14.909 -0.807 2.651 1.00 50.00 H new ATOM 0 HH21 ARG A 28 16.201 1.784 4.608 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.415 0.121 4.052 1.00 50.00 H new ATOM 432 N CYS A 29 8.295 1.698 4.075 1.00 16.66 N ATOM 433 CA CYS A 29 7.518 2.892 4.344 1.00 16.66 C ATOM 434 C CYS A 29 6.451 2.633 5.408 1.00 16.66 C ATOM 435 O CYS A 29 5.631 3.503 5.696 1.00 16.66 O ATOM 436 CB CYS A 29 6.857 3.400 3.057 1.00 16.66 C ATOM 437 SG CYS A 29 7.020 2.182 1.646 1.00 16.66 S ATOM 0 H CYS A 29 7.916 1.087 3.352 1.00 16.66 H new ATOM 0 HA CYS A 29 8.200 3.653 4.722 1.00 16.66 H new ATOM 0 HB2 CYS A 29 5.801 3.595 3.246 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.309 4.349 2.769 1.00 16.66 H new ATOM 0 HG CYS A 29 7.879 1.260 1.965 1.00 16.66 H new ATOM 442 N GLN A 30 6.469 1.428 5.975 1.00 16.66 N ATOM 443 CA GLN A 30 5.502 1.039 7.004 1.00 16.66 C ATOM 444 C GLN A 30 4.158 1.741 6.808 1.00 16.66 C ATOM 445 O GLN A 30 3.593 2.295 7.750 1.00 16.66 O ATOM 446 CB GLN A 30 6.067 1.349 8.396 1.00 16.66 C ATOM 447 CG GLN A 30 6.101 2.863 8.653 1.00 16.66 C ATOM 448 CD GLN A 30 7.167 3.191 9.691 1.00 16.66 C ATOM 449 OE1 GLN A 30 7.001 2.894 10.874 1.00 16.66 O ATOM 450 NE2 GLN A 30 8.262 3.792 9.313 1.00 16.66 N ATOM 0 H GLN A 30 7.144 0.701 5.739 1.00 16.66 H new ATOM 0 HA GLN A 30 5.329 -0.034 6.915 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.457 0.861 9.157 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.073 0.939 8.483 1.00 16.66 H new ATOM 0 HG2 GLN A 30 6.311 3.393 7.724 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.126 3.203 9.001 1.00 16.66 H new ATOM 0 HE21 GLN A 30 8.397 4.037 8.332 1.00 16.66 H new ATOM 0 HE22 GLN A 30 8.983 4.017 9.999 1.00 16.66 H new ATOM 459 N ASN A 31 3.644 1.707 5.580 1.00 16.66 N ATOM 460 CA ASN A 31 2.367 2.337 5.273 1.00 16.66 C ATOM 461 C ASN A 31 1.485 1.367 4.497 1.00 16.66 C ATOM 462 O ASN A 31 1.962 0.342 4.027 1.00 16.66 O ATOM 463 CB ASN A 31 2.612 3.600 4.458 1.00 16.66 C ATOM 464 CG ASN A 31 1.740 4.742 4.971 1.00 16.66 C ATOM 465 OD1 ASN A 31 1.068 5.413 4.190 1.00 50.00 O ATOM 466 ND2 ASN A 31 1.717 5.003 6.249 1.00 50.00 N ATOM 0 H ASN A 31 4.093 1.251 4.786 1.00 16.66 H new ATOM 0 HA ASN A 31 1.858 2.603 6.199 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.663 3.881 4.519 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.393 3.411 3.407 1.00 16.66 H new ATOM 0 HD21 ASN A 31 1.140 5.766 6.603 1.00 50.00 H new ATOM 0 HD22 ASN A 31 2.276 4.444 6.894 1.00 50.00 H new ATOM 473 N TRP A 32 0.198 1.683 4.384 1.00 16.66 N ATOM 474 CA TRP A 32 -0.734 0.797 3.682 1.00 16.66 C ATOM 475 C TRP A 32 -1.627 1.585 2.730 1.00 16.66 C ATOM 476 O TRP A 32 -2.197 2.604 3.109 1.00 16.66 O ATOM 477 CB TRP A 32 -1.587 0.074 4.728 1.00 16.66 C ATOM 478 CG TRP A 32 -1.008 0.434 6.011 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.415 1.406 6.825 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.150 -0.130 6.573 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.539 1.481 7.889 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.454 0.534 7.764 1.00 16.66 C ATOM 483 CE3 TRP A 32 0.954 -1.163 6.140 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.557 0.177 8.503 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.059 -1.533 6.868 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.364 -0.860 8.046 1.00 16.66 C ATOM 0 H TRP A 32 -0.222 2.532 4.762 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.173 0.077 3.086 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.630 0.384 4.667 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.565 -1.005 4.576 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.284 2.030 6.678 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.616 2.145 8.660 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.714 -1.684 5.225 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.793 0.693 9.422 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.687 -2.342 6.527 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.238 -1.146 8.613 1.00 16.66 H new ATOM 497 N TYR A 33 -1.759 1.106 1.497 1.00 16.66 N ATOM 498 CA TYR A 33 -2.609 1.787 0.514 1.00 16.66 C ATOM 499 C TYR A 33 -3.572 0.812 -0.157 1.00 16.66 C ATOM 500 O TYR A 33 -3.200 -0.328 -0.430 1.00 16.66 O ATOM 501 CB TYR A 33 -1.735 2.390 -0.590 1.00 16.66 C ATOM 502 CG TYR A 33 -0.331 2.574 -0.089 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.028 3.721 0.628 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.619 1.585 -0.349 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.334 3.874 1.083 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.924 1.735 0.108 1.00 16.66 C ATOM 507 CZ TYR A 33 2.285 2.885 0.829 1.00 50.00 C ATOM 508 OH TYR A 33 3.570 3.047 1.297 1.00 50.00 O ATOM 0 H TYR A 33 -1.298 0.263 1.154 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.171 2.555 1.045 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.736 1.738 -1.463 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.145 3.349 -0.908 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.707 4.486 0.828 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.340 0.702 -0.906 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.612 4.760 1.634 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.658 0.969 -0.091 1.00 16.66 H new ATOM 0 HH TYR A 33 3.953 3.868 0.924 1.00 50.00 H new ATOM 518 N HIS A 34 -4.792 1.263 -0.478 1.00 16.66 N ATOM 519 CA HIS A 34 -5.695 0.400 -1.187 1.00 16.66 C ATOM 520 C HIS A 34 -4.974 -0.024 -2.460 1.00 16.66 C ATOM 521 O HIS A 34 -4.256 0.771 -3.073 1.00 16.66 O ATOM 522 CB HIS A 34 -6.996 1.128 -1.551 1.00 16.66 C ATOM 523 CG HIS A 34 -7.229 2.313 -0.637 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.826 3.608 -0.961 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.900 2.426 0.554 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.286 4.423 0.011 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.938 3.753 0.957 1.00 16.66 N ATOM 0 H HIS A 34 -5.152 2.192 -0.259 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.967 -0.454 -0.566 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.950 1.466 -2.586 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.836 0.437 -1.478 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.336 1.602 1.099 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.142 5.493 0.020 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -8.373 4.133 1.798 1.00 16.66 H new ATOM 536 N GLY A 35 -5.117 -1.269 -2.841 1.00 16.66 N ATOM 537 CA GLY A 35 -4.418 -1.742 -4.016 1.00 16.66 C ATOM 538 C GLY A 35 -4.459 -0.731 -5.152 1.00 16.66 C ATOM 539 O GLY A 35 -3.416 -0.288 -5.636 1.00 16.66 O ATOM 0 H GLY A 35 -5.697 -1.962 -2.369 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.381 -1.956 -3.759 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.863 -2.679 -4.349 1.00 16.66 H new ATOM 543 N ARG A 36 -5.655 -0.370 -5.581 1.00 16.66 N ATOM 544 CA ARG A 36 -5.795 0.587 -6.668 1.00 16.66 C ATOM 545 C ARG A 36 -5.299 1.945 -6.221 1.00 16.66 C ATOM 546 O ARG A 36 -4.953 2.795 -7.040 1.00 16.66 O ATOM 547 CB ARG A 36 -7.259 0.688 -7.126 1.00 16.66 C ATOM 548 CG ARG A 36 -8.104 -0.375 -6.414 1.00 16.66 C ATOM 549 CD ARG A 36 -8.501 0.125 -5.022 1.00 50.00 C ATOM 550 NE ARG A 36 -9.762 0.854 -5.089 1.00 50.00 N ATOM 551 CZ ARG A 36 -10.908 0.222 -5.325 1.00 50.00 C ATOM 552 NH1 ARG A 36 -10.917 -1.072 -5.498 1.00 50.00 N ATOM 553 NH2 ARG A 36 -12.024 0.896 -5.385 1.00 50.00 N ATOM 0 H ARG A 36 -6.535 -0.719 -5.200 1.00 16.66 H new ATOM 0 HA ARG A 36 -5.197 0.241 -7.511 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.650 1.682 -6.907 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.321 0.551 -8.206 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -8.997 -0.595 -7.000 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.541 -1.304 -6.330 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -8.596 -0.718 -4.338 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.719 0.772 -4.623 1.00 50.00 H new ATOM 0 HE ARG A 36 -9.765 1.865 -4.953 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -10.045 -1.599 -5.452 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -11.796 -1.556 -5.679 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -12.017 1.907 -5.251 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -12.903 0.412 -5.566 1.00 50.00 H new ATOM 567 N CYS A 37 -5.265 2.140 -4.915 1.00 16.66 N ATOM 568 CA CYS A 37 -4.807 3.399 -4.377 1.00 16.66 C ATOM 569 C CYS A 37 -3.457 3.744 -4.985 1.00 16.66 C ATOM 570 O CYS A 37 -3.109 4.915 -5.131 1.00 16.66 O ATOM 571 CB CYS A 37 -4.687 3.300 -2.858 1.00 16.66 C ATOM 572 SG CYS A 37 -4.922 4.947 -2.089 1.00 16.66 S ATOM 0 H CYS A 37 -5.546 1.450 -4.219 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.524 4.183 -4.622 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.431 2.602 -2.473 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.708 2.903 -2.589 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.855 4.876 -1.187 1.00 16.66 H new ATOM 577 N VAL A 38 -2.695 2.705 -5.329 1.00 16.66 N ATOM 578 CA VAL A 38 -1.370 2.904 -5.915 1.00 16.66 C ATOM 579 C VAL A 38 -1.265 2.295 -7.316 1.00 16.66 C ATOM 580 O VAL A 38 -0.211 2.361 -7.947 1.00 16.66 O ATOM 581 CB VAL A 38 -0.314 2.324 -4.975 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.701 2.694 -3.556 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.262 0.801 -5.073 1.00 16.66 C ATOM 0 H VAL A 38 -2.968 1.729 -5.214 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.198 3.974 -6.033 1.00 16.66 H new ATOM 0 HB VAL A 38 0.662 2.724 -5.249 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.037 2.292 -2.861 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.737 3.779 -3.460 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.681 2.277 -3.326 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.499 0.418 -4.393 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.233 0.386 -4.803 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.015 0.510 -6.094 1.00 16.66 H new ATOM 593 N GLY A 39 -2.366 1.730 -7.812 1.00 16.66 N ATOM 594 CA GLY A 39 -2.373 1.150 -9.154 1.00 16.66 C ATOM 595 C GLY A 39 -1.790 -0.254 -9.155 1.00 16.66 C ATOM 596 O GLY A 39 -0.947 -0.583 -9.990 1.00 16.66 O ATOM 0 H GLY A 39 -3.253 1.662 -7.313 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.394 1.122 -9.534 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.799 1.784 -9.829 1.00 16.66 H new ATOM 600 N ILE A 40 -2.220 -1.073 -8.202 1.00 16.66 N ATOM 601 CA ILE A 40 -1.708 -2.432 -8.091 1.00 16.66 C ATOM 602 C ILE A 40 -2.819 -3.476 -8.263 1.00 16.66 C ATOM 603 O ILE A 40 -4.001 -3.178 -8.097 1.00 16.66 O ATOM 604 CB ILE A 40 -1.027 -2.595 -6.727 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.075 -3.648 -6.841 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.043 -3.015 -5.659 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.493 -4.113 -5.446 1.00 16.66 C ATOM 0 H ILE A 40 -2.916 -0.822 -7.500 1.00 16.66 H new ATOM 0 HA ILE A 40 -0.987 -2.599 -8.891 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.596 -1.639 -6.429 1.00 16.66 H new ATOM 0 HG12 ILE A 40 -0.279 -4.497 -7.426 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.934 -3.233 -7.369 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.538 -3.125 -4.699 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.819 -2.254 -5.576 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.496 -3.965 -5.941 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.279 -4.864 -5.533 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.865 -3.262 -4.875 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.367 -4.545 -4.934 1.00 16.66 H new ATOM 619 N LEU A 41 -2.411 -4.702 -8.591 1.00 16.66 N ATOM 620 CA LEU A 41 -3.350 -5.806 -8.780 1.00 16.66 C ATOM 621 C LEU A 41 -4.358 -5.865 -7.642 1.00 16.66 C ATOM 622 O LEU A 41 -4.234 -5.161 -6.640 1.00 16.66 O ATOM 623 CB LEU A 41 -2.623 -7.149 -8.921 1.00 25.00 C ATOM 624 CG LEU A 41 -2.146 -7.346 -10.368 1.00 25.00 C ATOM 625 CD1 LEU A 41 -3.347 -7.575 -11.298 1.00 50.00 C ATOM 626 CD2 LEU A 41 -1.372 -6.105 -10.825 1.00 50.00 C ATOM 0 H LEU A 41 -1.433 -4.955 -8.732 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.887 -5.618 -9.710 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -1.771 -7.182 -8.242 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.290 -7.963 -8.636 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.496 -8.220 -10.410 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -2.995 -7.713 -12.320 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -3.890 -8.464 -10.978 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -4.009 -6.710 -11.256 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.034 -6.245 -11.852 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -2.022 -5.231 -10.773 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -0.509 -5.955 -10.176 1.00 50.00 H new ATOM 638 N GLN A 42 -5.371 -6.688 -7.830 1.00 16.66 N ATOM 639 CA GLN A 42 -6.429 -6.839 -6.839 1.00 16.66 C ATOM 640 C GLN A 42 -6.025 -7.800 -5.724 1.00 16.66 C ATOM 641 O GLN A 42 -6.072 -7.459 -4.542 1.00 16.66 O ATOM 642 CB GLN A 42 -7.687 -7.346 -7.554 1.00 16.66 C ATOM 643 CG GLN A 42 -8.585 -8.149 -6.600 1.00 16.66 C ATOM 644 CD GLN A 42 -9.391 -9.163 -7.401 1.00 25.00 C ATOM 645 OE1 GLN A 42 -8.803 -9.817 -8.368 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.577 -9.368 -7.141 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.488 -7.266 -8.662 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.621 -5.874 -6.370 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.245 -6.501 -7.957 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.400 -7.971 -8.400 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -7.977 -8.659 -5.853 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.255 -7.478 -6.062 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.030 -8.854 -6.385 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.107 -10.052 -7.682 1.00 25.00 H new ATOM 655 N SER A 43 -5.662 -9.017 -6.117 1.00 16.66 N ATOM 656 CA SER A 43 -5.288 -10.048 -5.158 1.00 16.66 C ATOM 657 C SER A 43 -3.863 -9.852 -4.657 1.00 16.66 C ATOM 658 O SER A 43 -3.474 -10.428 -3.643 1.00 16.66 O ATOM 659 CB SER A 43 -5.432 -11.427 -5.802 1.00 50.00 C ATOM 660 OG SER A 43 -6.810 -11.694 -6.032 1.00 50.00 O ATOM 0 H SER A 43 -5.619 -9.312 -7.092 1.00 16.66 H new ATOM 0 HA SER A 43 -5.956 -9.973 -4.300 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.881 -11.462 -6.742 1.00 50.00 H new ATOM 0 HB3 SER A 43 -5.005 -12.191 -5.153 1.00 50.00 H new ATOM 0 HG SER A 43 -6.907 -12.577 -6.447 1.00 50.00 H new ATOM 666 N GLU A 44 -3.093 -9.038 -5.368 1.00 16.66 N ATOM 667 CA GLU A 44 -1.708 -8.780 -4.982 1.00 16.66 C ATOM 668 C GLU A 44 -1.615 -8.566 -3.495 1.00 16.66 C ATOM 669 O GLU A 44 -0.556 -8.695 -2.911 1.00 16.66 O ATOM 670 CB GLU A 44 -1.174 -7.543 -5.680 1.00 16.66 C ATOM 671 CG GLU A 44 -2.330 -6.596 -5.896 1.00 16.66 C ATOM 672 CD GLU A 44 -2.859 -6.115 -4.548 1.00 25.00 C ATOM 673 OE1 GLU A 44 -2.062 -5.989 -3.632 1.00 50.00 O ATOM 674 OE2 GLU A 44 -4.050 -5.880 -4.452 1.00 50.00 O ATOM 0 H GLU A 44 -3.399 -8.548 -6.209 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.115 -9.646 -5.275 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -0.400 -7.069 -5.077 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -0.717 -7.810 -6.633 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -2.008 -5.745 -6.496 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -3.123 -7.096 -6.452 1.00 16.66 H new ATOM 681 N ALA A 45 -2.725 -8.213 -2.894 1.00 16.66 N ATOM 682 CA ALA A 45 -2.741 -7.965 -1.470 1.00 16.66 C ATOM 683 C ALA A 45 -2.321 -9.212 -0.679 1.00 16.66 C ATOM 684 O ALA A 45 -1.454 -9.132 0.192 1.00 16.66 O ATOM 685 CB ALA A 45 -4.147 -7.524 -1.062 1.00 25.00 C ATOM 0 H ALA A 45 -3.623 -8.091 -3.362 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.023 -7.178 -1.240 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.172 -7.334 0.011 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.412 -6.613 -1.598 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.861 -8.310 -1.308 1.00 25.00 H new ATOM 691 N GLU A 46 -2.954 -10.354 -0.960 1.00 16.66 N ATOM 692 CA GLU A 46 -2.646 -11.594 -0.233 1.00 16.66 C ATOM 693 C GLU A 46 -1.530 -12.444 -0.854 1.00 16.66 C ATOM 694 O GLU A 46 -0.690 -12.991 -0.139 1.00 16.66 O ATOM 695 CB GLU A 46 -3.914 -12.445 -0.114 1.00 25.00 C ATOM 696 CG GLU A 46 -4.971 -11.693 0.699 1.00 25.00 C ATOM 697 CD GLU A 46 -4.485 -11.481 2.129 1.00 25.00 C ATOM 698 OE1 GLU A 46 -3.570 -12.179 2.534 1.00 50.00 O ATOM 699 OE2 GLU A 46 -5.038 -10.624 2.800 1.00 50.00 O ATOM 0 H GLU A 46 -3.674 -10.449 -1.676 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.278 -11.278 0.743 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.302 -12.676 -1.106 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -3.681 -13.395 0.366 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -5.182 -10.731 0.233 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -5.904 -12.256 0.704 1.00 25.00 H new ATOM 706 N LEU A 47 -1.566 -12.606 -2.165 1.00 16.66 N ATOM 707 CA LEU A 47 -0.598 -13.456 -2.868 1.00 16.66 C ATOM 708 C LEU A 47 0.855 -13.077 -2.603 1.00 16.66 C ATOM 709 O LEU A 47 1.736 -13.934 -2.670 1.00 16.66 O ATOM 710 CB LEU A 47 -0.877 -13.401 -4.366 1.00 16.66 C ATOM 711 CG LEU A 47 -1.039 -11.937 -4.779 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.339 -11.270 -4.916 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.818 -11.854 -6.099 1.00 16.66 C ATOM 0 H LEU A 47 -2.254 -12.162 -2.773 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.727 -14.467 -2.482 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -0.059 -13.862 -4.920 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.780 -13.963 -4.603 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.600 -11.406 -4.010 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.211 -10.228 -5.210 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.862 -11.316 -3.961 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.922 -11.792 -5.674 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -1.931 -10.810 -6.390 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.274 -12.390 -6.877 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.803 -12.303 -5.969 1.00 16.66 H new ATOM 725 N ILE A 48 1.122 -11.817 -2.308 1.00 16.66 N ATOM 726 CA ILE A 48 2.498 -11.407 -2.052 1.00 16.66 C ATOM 727 C ILE A 48 2.848 -11.647 -0.603 1.00 16.66 C ATOM 728 O ILE A 48 2.002 -12.015 0.213 1.00 16.66 O ATOM 729 CB ILE A 48 2.724 -9.925 -2.349 1.00 25.00 C ATOM 730 CG1 ILE A 48 1.554 -9.133 -1.792 1.00 25.00 C ATOM 731 CG2 ILE A 48 2.852 -9.673 -3.854 1.00 25.00 C ATOM 732 CD1 ILE A 48 1.682 -8.986 -0.291 1.00 25.00 C ATOM 0 H ILE A 48 0.427 -11.074 -2.240 1.00 16.66 H new ATOM 0 HA ILE A 48 3.130 -12.000 -2.713 1.00 16.66 H new ATOM 0 HB ILE A 48 3.655 -9.609 -1.879 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.518 -8.148 -2.258 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.618 -9.635 -2.036 1.00 25.00 H new ATOM 0 HG21 ILE A 48 3.012 -8.610 -4.033 1.00 25.00 H new ATOM 0 HG22 ILE A 48 3.697 -10.238 -4.247 1.00 25.00 H new ATOM 0 HG23 ILE A 48 1.938 -9.992 -4.355 1.00 25.00 H new ATOM 0 HD11 ILE A 48 0.836 -8.416 0.092 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.694 -9.973 0.172 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.609 -8.463 -0.054 1.00 25.00 H new ATOM 744 N ASP A 49 4.112 -11.455 -0.308 1.00 25.00 N ATOM 745 CA ASP A 49 4.615 -11.666 1.029 1.00 25.00 C ATOM 746 C ASP A 49 5.884 -10.852 1.242 1.00 25.00 C ATOM 747 O ASP A 49 6.479 -10.859 2.320 1.00 25.00 O ATOM 748 CB ASP A 49 4.881 -13.146 1.175 1.00 25.00 C ATOM 749 CG ASP A 49 5.433 -13.462 2.562 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.360 -12.598 3.419 1.00 50.00 O ATOM 751 OD2 ASP A 49 5.917 -14.567 2.746 1.00 50.00 O ATOM 0 H ASP A 49 4.815 -11.151 -0.981 1.00 25.00 H new ATOM 0 HA ASP A 49 3.895 -11.340 1.780 1.00 25.00 H new ATOM 0 HB2 ASP A 49 3.959 -13.704 1.009 1.00 25.00 H new ATOM 0 HB3 ASP A 49 5.591 -13.470 0.414 1.00 25.00 H new ATOM 756 N GLU A 50 6.263 -10.124 0.198 1.00 16.66 N ATOM 757 CA GLU A 50 7.423 -9.260 0.225 1.00 16.66 C ATOM 758 C GLU A 50 7.040 -7.967 -0.458 1.00 16.66 C ATOM 759 O GLU A 50 7.856 -7.325 -1.119 1.00 16.66 O ATOM 760 CB GLU A 50 8.607 -9.914 -0.501 1.00 50.00 C ATOM 761 CG GLU A 50 9.424 -10.735 0.494 1.00 50.00 C ATOM 762 CD GLU A 50 10.589 -11.413 -0.220 1.00 50.00 C ATOM 763 OE1 GLU A 50 10.637 -11.340 -1.435 1.00 50.00 O ATOM 764 OE2 GLU A 50 11.417 -11.995 0.463 1.00 50.00 O ATOM 0 H GLU A 50 5.767 -10.121 -0.693 1.00 16.66 H new ATOM 0 HA GLU A 50 7.733 -9.077 1.254 1.00 16.66 H new ATOM 0 HB2 GLU A 50 8.245 -10.554 -1.306 1.00 50.00 H new ATOM 0 HB3 GLU A 50 9.234 -9.149 -0.959 1.00 50.00 H new ATOM 0 HG2 GLU A 50 9.800 -10.090 1.288 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.790 -11.485 0.966 1.00 50.00 H new ATOM 771 N TYR A 51 5.776 -7.591 -0.290 1.00 16.66 N ATOM 772 CA TYR A 51 5.287 -6.382 -0.893 1.00 16.66 C ATOM 773 C TYR A 51 5.967 -5.193 -0.284 1.00 16.66 C ATOM 774 O TYR A 51 6.274 -5.159 0.908 1.00 16.66 O ATOM 775 CB TYR A 51 3.788 -6.214 -0.696 1.00 16.66 C ATOM 776 CG TYR A 51 3.452 -4.793 -1.072 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.561 -3.779 -0.111 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.064 -4.482 -2.378 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.277 -2.454 -0.456 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.780 -3.156 -2.722 1.00 16.66 C ATOM 781 CZ TYR A 51 2.885 -2.144 -1.765 1.00 16.66 C ATOM 782 OH TYR A 51 2.595 -0.841 -2.110 1.00 16.66 O ATOM 0 H TYR A 51 5.087 -8.109 0.255 1.00 16.66 H new ATOM 0 HA TYR A 51 5.501 -6.451 -1.960 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.236 -6.919 -1.318 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.510 -6.416 0.338 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.865 -4.021 0.897 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.984 -5.263 -3.120 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.360 -1.672 0.284 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.479 -2.914 -3.731 1.00 16.66 H new ATOM 0 HH TYR A 51 2.466 -0.780 -3.080 1.00 16.66 H new ATOM 792 N VAL A 52 6.168 -4.209 -1.119 1.00 16.66 N ATOM 793 CA VAL A 52 6.779 -2.978 -0.694 1.00 16.66 C ATOM 794 C VAL A 52 5.980 -1.820 -1.238 1.00 16.66 C ATOM 795 O VAL A 52 5.279 -1.956 -2.238 1.00 16.66 O ATOM 796 CB VAL A 52 8.219 -2.889 -1.154 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.844 -1.664 -0.474 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.960 -4.189 -0.766 1.00 50.00 C ATOM 0 H VAL A 52 5.915 -4.237 -2.107 1.00 16.66 H new ATOM 0 HA VAL A 52 6.783 -2.945 0.395 1.00 16.66 H new ATOM 0 HB VAL A 52 8.289 -2.779 -2.236 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.885 -1.568 -0.783 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.295 -0.768 -0.763 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.796 -1.785 0.608 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.997 -4.129 -1.096 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.930 -4.316 0.316 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.476 -5.040 -1.245 1.00 50.00 H new ATOM 808 N CYS A 53 6.077 -0.686 -0.578 1.00 16.66 N ATOM 809 CA CYS A 53 5.355 0.458 -0.987 1.00 16.66 C ATOM 810 C CYS A 53 6.073 1.143 -2.092 1.00 16.66 C ATOM 811 O CYS A 53 7.289 1.032 -2.234 1.00 16.66 O ATOM 812 CB CYS A 53 5.157 1.416 0.172 1.00 16.66 C ATOM 813 SG CYS A 53 6.754 1.754 1.078 1.00 16.66 S ATOM 0 H CYS A 53 6.659 -0.550 0.249 1.00 16.66 H new ATOM 0 HA CYS A 53 4.375 0.136 -1.338 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.745 2.354 -0.199 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.427 1.000 0.866 1.00 16.66 H new ATOM 0 HG CYS A 53 6.495 2.067 2.313 1.00 16.66 H new ATOM 818 N PRO A 54 5.346 1.841 -2.871 1.00 16.66 N ATOM 819 CA PRO A 54 5.906 2.571 -4.011 1.00 16.66 C ATOM 820 C PRO A 54 6.658 3.807 -3.548 1.00 16.66 C ATOM 821 O PRO A 54 7.622 4.240 -4.179 1.00 16.66 O ATOM 822 CB PRO A 54 4.657 2.891 -4.791 1.00 16.66 C ATOM 823 CG PRO A 54 3.628 3.131 -3.762 1.00 16.66 C ATOM 824 CD PRO A 54 3.882 2.037 -2.754 1.00 16.66 C ATOM 0 HA PRO A 54 6.647 2.025 -4.596 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.798 3.768 -5.423 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.377 2.067 -5.447 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.729 4.120 -3.316 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.622 3.070 -4.177 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.590 2.335 -1.747 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.329 1.128 -2.991 1.00 16.66 H new ATOM 832 N GLN A 55 6.231 4.340 -2.410 1.00 16.66 N ATOM 833 CA GLN A 55 6.895 5.491 -1.828 1.00 16.66 C ATOM 834 C GLN A 55 8.251 5.043 -1.311 1.00 16.66 C ATOM 835 O GLN A 55 9.230 5.789 -1.344 1.00 16.66 O ATOM 836 CB GLN A 55 6.060 6.064 -0.682 1.00 16.66 C ATOM 837 CG GLN A 55 4.745 6.612 -1.237 1.00 16.66 C ATOM 838 CD GLN A 55 3.870 7.123 -0.097 1.00 50.00 C ATOM 839 OE1 GLN A 55 4.076 6.754 1.059 1.00 50.00 O ATOM 840 NE2 GLN A 55 2.899 7.958 -0.355 1.00 50.00 N ATOM 0 H GLN A 55 5.433 3.994 -1.877 1.00 16.66 H new ATOM 0 HA GLN A 55 7.016 6.271 -2.580 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.860 5.290 0.059 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.612 6.856 -0.176 1.00 16.66 H new ATOM 0 HG2 GLN A 55 4.946 7.419 -1.942 1.00 16.66 H new ATOM 0 HG3 GLN A 55 4.220 5.832 -1.788 1.00 16.66 H new ATOM 0 HE21 GLN A 55 2.730 8.263 -1.314 1.00 50.00 H new ATOM 0 HE22 GLN A 55 2.310 8.305 0.402 1.00 50.00 H new ATOM 849 N CYS A 56 8.285 3.799 -0.841 1.00 16.66 N ATOM 850 CA CYS A 56 9.506 3.213 -0.320 1.00 16.66 C ATOM 851 C CYS A 56 10.498 2.959 -1.455 1.00 16.66 C ATOM 852 O CYS A 56 11.711 3.058 -1.268 1.00 16.66 O ATOM 853 CB CYS A 56 9.198 1.883 0.378 1.00 16.66 C ATOM 854 SG CYS A 56 7.502 1.901 1.107 1.00 16.66 S ATOM 0 H CYS A 56 7.475 3.179 -0.812 1.00 16.66 H new ATOM 0 HA CYS A 56 9.942 3.910 0.396 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.283 1.064 -0.337 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.933 1.700 1.161 1.00 16.66 H new ATOM 0 HG CYS A 56 7.132 0.684 1.374 1.00 16.66 H new ATOM 859 N GLN A 57 9.971 2.618 -2.632 1.00 16.66 N ATOM 860 CA GLN A 57 10.819 2.339 -3.787 1.00 16.66 C ATOM 861 C GLN A 57 11.738 3.517 -4.080 1.00 16.66 C ATOM 862 O GLN A 57 12.876 3.332 -4.512 1.00 16.66 O ATOM 863 CB GLN A 57 9.963 2.043 -5.023 1.00 25.00 C ATOM 864 CG GLN A 57 9.242 0.708 -4.842 1.00 25.00 C ATOM 865 CD GLN A 57 8.467 0.358 -6.109 1.00 50.00 C ATOM 866 OE1 GLN A 57 8.462 1.193 -7.110 1.00 50.00 O flip ATOM 867 NE2 GLN A 57 7.848 -0.704 -6.186 1.00 50.00 N flip ATOM 0 H GLN A 57 8.970 2.529 -2.808 1.00 16.66 H new ATOM 0 HA GLN A 57 11.426 1.465 -3.552 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.237 2.842 -5.174 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.591 2.010 -5.913 1.00 25.00 H new ATOM 0 HG2 GLN A 57 9.964 -0.077 -4.619 1.00 25.00 H new ATOM 0 HG3 GLN A 57 8.561 0.765 -3.993 1.00 25.00 H new ATOM 0 HE21 GLN A 57 7.854 -1.356 -5.401 1.00 50.00 H new ATOM 0 HE22 GLN A 57 7.330 -0.932 -7.035 1.00 50.00 H new ATOM 876 N SER A 58 11.247 4.726 -3.840 1.00 25.00 N ATOM 877 CA SER A 58 12.055 5.911 -4.085 1.00 25.00 C ATOM 878 C SER A 58 13.377 5.788 -3.342 1.00 25.00 C ATOM 879 O SER A 58 14.432 6.156 -3.861 1.00 25.00 O ATOM 880 CB SER A 58 11.310 7.160 -3.614 1.00 50.00 C ATOM 881 OG SER A 58 10.031 7.206 -4.234 1.00 50.00 O ATOM 0 H SER A 58 10.310 4.910 -3.482 1.00 25.00 H new ATOM 0 HA SER A 58 12.248 5.998 -5.154 1.00 25.00 H new ATOM 0 HB2 SER A 58 11.201 7.145 -2.530 1.00 50.00 H new ATOM 0 HB3 SER A 58 11.881 8.054 -3.865 1.00 50.00 H new ATOM 0 HG SER A 58 9.550 8.005 -3.933 1.00 50.00 H new ATOM 887 N THR A 59 13.315 5.253 -2.126 1.00 50.00 N ATOM 888 CA THR A 59 14.514 5.067 -1.323 1.00 50.00 C ATOM 889 C THR A 59 15.372 3.946 -1.903 1.00 50.00 C ATOM 890 O THR A 59 16.584 4.098 -2.059 1.00 50.00 O ATOM 891 CB THR A 59 14.132 4.723 0.116 1.00 50.00 C ATOM 892 OG1 THR A 59 13.250 5.717 0.619 1.00 50.00 O ATOM 893 CG2 THR A 59 15.391 4.669 0.982 1.00 50.00 C ATOM 0 H THR A 59 12.452 4.943 -1.679 1.00 50.00 H new ATOM 0 HA THR A 59 15.085 5.995 -1.334 1.00 50.00 H new ATOM 0 HB THR A 59 13.638 3.752 0.139 1.00 50.00 H new ATOM 0 HG1 THR A 59 13.002 5.498 1.541 1.00 50.00 H new ATOM 0 HG21 THR A 59 15.117 4.424 2.008 1.00 50.00 H new ATOM 0 HG22 THR A 59 16.067 3.906 0.595 1.00 50.00 H new ATOM 0 HG23 THR A 59 15.889 5.639 0.962 1.00 50.00 H new ATOM 901 N GLU A 60 14.734 2.821 -2.223 1.00 50.00 N ATOM 902 CA GLU A 60 15.454 1.684 -2.787 1.00 50.00 C ATOM 903 C GLU A 60 16.044 2.043 -4.148 1.00 50.00 C ATOM 904 O GLU A 60 17.110 1.552 -4.522 1.00 50.00 O ATOM 905 CB GLU A 60 14.510 0.489 -2.939 1.00 50.00 C ATOM 906 CG GLU A 60 14.048 0.018 -1.556 1.00 50.00 C ATOM 907 CD GLU A 60 15.237 -0.500 -0.753 1.00 50.00 C ATOM 908 OE1 GLU A 60 16.255 -0.791 -1.358 1.00 50.00 O ATOM 909 OE2 GLU A 60 15.110 -0.598 0.456 1.00 50.00 O ATOM 0 H GLU A 60 13.732 2.674 -2.103 1.00 50.00 H new ATOM 0 HA GLU A 60 16.266 1.422 -2.109 1.00 50.00 H new ATOM 0 HB2 GLU A 60 13.648 0.768 -3.545 1.00 50.00 H new ATOM 0 HB3 GLU A 60 15.017 -0.323 -3.460 1.00 50.00 H new ATOM 0 HG2 GLU A 60 13.571 0.841 -1.024 1.00 50.00 H new ATOM 0 HG3 GLU A 60 13.301 -0.769 -1.662 1.00 50.00 H new ATOM 916 N ASP A 61 15.344 2.899 -4.885 1.00 50.00 N ATOM 917 CA ASP A 61 15.806 3.315 -6.205 1.00 50.00 C ATOM 918 C ASP A 61 16.825 4.443 -6.089 1.00 50.00 C ATOM 919 O ASP A 61 16.520 5.517 -5.569 1.00 50.00 O ATOM 920 CB ASP A 61 14.618 3.782 -7.048 1.00 50.00 C ATOM 921 CG ASP A 61 15.080 4.096 -8.468 1.00 50.00 C ATOM 922 OD1 ASP A 61 16.233 3.834 -8.767 1.00 50.00 O ATOM 923 OD2 ASP A 61 14.272 4.594 -9.235 1.00 50.00 O ATOM 0 H ASP A 61 14.460 3.316 -4.593 1.00 50.00 H new ATOM 0 HA ASP A 61 16.283 2.462 -6.687 1.00 50.00 H new ATOM 0 HB2 ASP A 61 13.850 3.009 -7.069 1.00 50.00 H new ATOM 0 HB3 ASP A 61 14.168 4.667 -6.599 1.00 50.00 H new ATOM 928 N ALA A 62 18.035 4.193 -6.580 1.00 50.00 N ATOM 929 CA ALA A 62 19.092 5.197 -6.527 1.00 50.00 C ATOM 930 C ALA A 62 19.249 5.736 -5.109 1.00 50.00 C ATOM 931 O ALA A 62 19.968 5.123 -4.339 1.00 0.00 O ATOM 932 CB ALA A 62 18.765 6.348 -7.480 1.00 50.00 C ATOM 933 OXT ALA A 62 18.646 6.756 -4.815 1.00 0.00 O ATOM 0 H ALA A 62 18.307 3.312 -7.016 1.00 50.00 H new ATOM 0 HA ALA A 62 20.028 4.729 -6.830 1.00 50.00 H new ATOM 0 HB1 ALA A 62 19.558 7.094 -7.435 1.00 50.00 H new ATOM 0 HB2 ALA A 62 18.683 5.966 -8.498 1.00 50.00 H new ATOM 0 HB3 ALA A 62 17.820 6.805 -7.187 1.00 50.00 H new TER 939 ALA A 62