USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 458 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 142:sc= -0.314 (180deg=-1.41!) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.101 USER MOD Single : A 6 ASN : amide:sc= -3.98! C(o=-4!,f=-2.5!) USER MOD Single : A 8 HIS : no HD1:sc= -6.69! C(o=-6.7!,f=-5.6!) USER MOD Single : A 10 THR OG1 : rot 134:sc= -2.95! USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0136 USER MOD Single : A 15 SER OG : rot -0:sc= 0.674 USER MOD Single : A 17 GLN : amide:sc= -6.43! C(o=-6.4!,f=-12!) USER MOD Single : A 21 TYR OH : rot 34:sc= -2.04! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.501 USER MOD Single : A 27 ASN : amide:sc= -0.0825 K(o=-0.082,f=-8.1!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.57 K(o=-1.6,f=-4.9!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 73:sc= 0.181 USER MOD Single : A 55 LYS NZ :NH3+ -154:sc= -0.0231 (180deg=-0.0277) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 ASN : amide:sc= -1.52 K(o=-1.5,f=-7.7!) USER MOD Single : A 64 THR OG1 : rot -78:sc= -1.2 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.412 15.401 -1.854 1.00 0.00 N ATOM 2 CA ARG A 1 3.184 14.161 -1.644 1.00 0.00 C ATOM 3 C ARG A 1 2.847 13.567 -0.273 1.00 0.00 C ATOM 4 O ARG A 1 3.132 14.150 0.755 1.00 0.00 O ATOM 5 CB ARG A 1 4.667 14.494 -1.710 1.00 0.00 C ATOM 6 CG ARG A 1 5.461 13.268 -1.299 1.00 0.00 C ATOM 7 CD ARG A 1 6.362 13.623 -0.117 1.00 0.00 C ATOM 8 NE ARG A 1 7.525 12.693 -0.078 1.00 0.00 N ATOM 9 CZ ARG A 1 8.390 12.771 0.896 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.976 12.879 2.129 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.669 12.740 0.638 1.00 0.00 N ATOM 0 H1 ARG A 1 3.003 16.098 -2.350 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.569 15.192 -2.426 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.119 15.788 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 1 2.932 13.432 -2.414 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.941 14.800 -2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.896 15.331 -1.050 1.00 0.00 H new ATOM 0 HG2 ARG A 1 4.785 12.458 -1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 1 6.062 12.913 -2.136 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.709 14.652 -0.208 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.800 13.557 0.814 1.00 0.00 H new ATOM 0 HE ARG A 1 7.645 11.995 -0.812 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.977 12.902 2.331 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.652 12.940 2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.993 12.655 -0.325 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.345 12.801 1.400 1.00 0.00 H new ATOM 27 N GLU A 2 2.249 12.406 -0.250 1.00 0.00 N ATOM 28 CA GLU A 2 1.898 11.767 1.049 1.00 0.00 C ATOM 29 C GLU A 2 2.348 10.305 1.020 1.00 0.00 C ATOM 30 O GLU A 2 2.753 9.800 -0.003 1.00 0.00 O ATOM 31 CB GLU A 2 0.385 11.834 1.260 1.00 0.00 C ATOM 32 CG GLU A 2 -0.042 13.293 1.429 1.00 0.00 C ATOM 33 CD GLU A 2 -1.035 13.404 2.587 1.00 0.00 C ATOM 34 OE1 GLU A 2 -2.103 12.824 2.483 1.00 0.00 O ATOM 35 OE2 GLU A 2 -0.710 14.065 3.559 1.00 0.00 O ATOM 0 H GLU A 2 1.988 11.872 -1.079 1.00 0.00 H new ATOM 0 HA GLU A 2 2.396 12.290 1.865 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.132 11.389 0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.104 11.257 2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.830 13.918 1.623 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.498 13.658 0.509 1.00 0.00 H new ATOM 42 N CYS A 3 2.278 9.626 2.134 1.00 0.00 N ATOM 43 CA CYS A 3 2.702 8.198 2.179 1.00 0.00 C ATOM 44 C CYS A 3 4.224 8.126 2.348 1.00 0.00 C ATOM 45 O CYS A 3 4.713 7.734 3.388 1.00 0.00 O ATOM 46 CB CYS A 3 2.252 7.471 0.900 1.00 0.00 C ATOM 47 SG CYS A 3 0.564 7.986 0.481 1.00 0.00 S ATOM 0 H CYS A 3 1.943 10.003 3.020 1.00 0.00 H new ATOM 0 HA CYS A 3 2.232 7.702 3.028 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.930 7.703 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.289 6.392 1.049 1.00 0.00 H new ATOM 52 N TYR A 4 4.966 8.525 1.350 1.00 0.00 N ATOM 53 CA TYR A 4 6.462 8.503 1.440 1.00 0.00 C ATOM 54 C TYR A 4 6.931 7.276 2.223 1.00 0.00 C ATOM 55 O TYR A 4 6.195 6.330 2.411 1.00 0.00 O ATOM 56 CB TYR A 4 6.946 9.779 2.142 1.00 0.00 C ATOM 57 CG TYR A 4 5.920 10.207 3.183 1.00 0.00 C ATOM 58 CD1 TYR A 4 5.980 9.683 4.481 1.00 0.00 C ATOM 59 CD2 TYR A 4 4.919 11.127 2.844 1.00 0.00 C ATOM 60 CE1 TYR A 4 5.038 10.078 5.440 1.00 0.00 C ATOM 61 CE2 TYR A 4 3.976 11.522 3.803 1.00 0.00 C ATOM 62 CZ TYR A 4 4.036 10.997 5.101 1.00 0.00 C ATOM 63 OH TYR A 4 3.108 11.385 6.046 1.00 0.00 O ATOM 0 H TYR A 4 4.598 8.870 0.464 1.00 0.00 H new ATOM 0 HA TYR A 4 6.878 8.455 0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 4 7.910 9.601 2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.093 10.575 1.412 1.00 0.00 H new ATOM 0 HD1 TYR A 4 6.752 8.975 4.742 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.874 11.532 1.844 1.00 0.00 H new ATOM 0 HE1 TYR A 4 5.084 9.674 6.441 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.204 12.230 3.542 1.00 0.00 H new ATOM 0 HH TYR A 4 2.484 12.027 5.648 1.00 0.00 H new ATOM 73 N LEU A 5 8.158 7.271 2.673 1.00 0.00 N ATOM 74 CA LEU A 5 8.644 6.099 3.434 1.00 0.00 C ATOM 75 C LEU A 5 8.552 4.865 2.554 1.00 0.00 C ATOM 76 O LEU A 5 7.592 4.129 2.611 1.00 0.00 O ATOM 77 CB LEU A 5 7.772 5.917 4.664 1.00 0.00 C ATOM 78 CG LEU A 5 8.232 6.882 5.757 1.00 0.00 C ATOM 79 CD1 LEU A 5 7.270 6.812 6.943 1.00 0.00 C ATOM 80 CD2 LEU A 5 9.640 6.495 6.217 1.00 0.00 C ATOM 0 H LEU A 5 8.834 8.024 2.545 1.00 0.00 H new ATOM 0 HA LEU A 5 9.679 6.250 3.739 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.728 6.104 4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.836 4.889 5.020 1.00 0.00 H new ATOM 0 HG LEU A 5 8.243 7.898 5.362 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.600 7.501 7.721 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.268 7.088 6.615 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.255 5.797 7.340 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.970 7.182 6.996 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.628 5.479 6.611 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.326 6.549 5.372 1.00 0.00 H new ATOM 92 N ASN A 6 9.530 4.630 1.726 1.00 0.00 N ATOM 93 CA ASN A 6 9.450 3.438 0.840 1.00 0.00 C ATOM 94 C ASN A 6 10.635 2.490 1.050 1.00 0.00 C ATOM 95 O ASN A 6 11.394 2.247 0.133 1.00 0.00 O ATOM 96 CB ASN A 6 9.418 3.886 -0.622 1.00 0.00 C ATOM 97 CG ASN A 6 9.242 2.661 -1.523 1.00 0.00 C ATOM 98 OD1 ASN A 6 10.203 2.001 -1.865 1.00 0.00 O ATOM 99 ND2 ASN A 6 8.045 2.324 -1.925 1.00 0.00 N ATOM 0 H ASN A 6 10.369 5.202 1.625 1.00 0.00 H new ATOM 0 HA ASN A 6 8.537 2.899 1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.600 4.589 -0.781 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.341 4.408 -0.875 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.919 1.508 -2.525 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.237 2.877 -1.639 1.00 0.00 H new ATOM 106 N PRO A 7 10.735 1.943 2.235 1.00 0.00 N ATOM 107 CA PRO A 7 11.789 0.971 2.563 1.00 0.00 C ATOM 108 C PRO A 7 11.391 -0.387 1.985 1.00 0.00 C ATOM 109 O PRO A 7 12.216 -1.162 1.541 1.00 0.00 O ATOM 110 CB PRO A 7 11.788 0.935 4.091 1.00 0.00 C ATOM 111 CG PRO A 7 10.391 1.430 4.533 1.00 0.00 C ATOM 112 CD PRO A 7 9.820 2.242 3.354 1.00 0.00 C ATOM 0 HA PRO A 7 12.771 1.223 2.163 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.977 -0.074 4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 7 12.573 1.573 4.496 1.00 0.00 H new ATOM 0 HG2 PRO A 7 9.741 0.590 4.776 1.00 0.00 H new ATOM 0 HG3 PRO A 7 10.464 2.046 5.429 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.797 1.944 3.123 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.799 3.309 3.578 1.00 0.00 H new ATOM 120 N HIS A 8 10.114 -0.665 1.980 1.00 0.00 N ATOM 121 CA HIS A 8 9.618 -1.952 1.425 1.00 0.00 C ATOM 122 C HIS A 8 8.147 -1.782 1.049 1.00 0.00 C ATOM 123 O HIS A 8 7.369 -2.711 1.053 1.00 0.00 O ATOM 124 CB HIS A 8 9.787 -3.068 2.472 1.00 0.00 C ATOM 125 CG HIS A 8 9.022 -4.295 2.048 1.00 0.00 C ATOM 126 ND1 HIS A 8 7.746 -4.571 2.520 1.00 0.00 N ATOM 127 CD2 HIS A 8 9.325 -5.312 1.177 1.00 0.00 C ATOM 128 CE1 HIS A 8 7.330 -5.708 1.931 1.00 0.00 C ATOM 129 NE2 HIS A 8 8.256 -6.203 1.105 1.00 0.00 N ATOM 0 H HIS A 8 9.388 -0.046 2.341 1.00 0.00 H new ATOM 0 HA HIS A 8 10.188 -2.229 0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 8 10.843 -3.311 2.589 1.00 0.00 H new ATOM 0 HB3 HIS A 8 9.429 -2.724 3.443 1.00 0.00 H new ATOM 0 HD2 HIS A 8 10.252 -5.407 0.630 1.00 0.00 H new ATOM 0 HE1 HIS A 8 6.366 -6.164 2.105 1.00 0.00 H new ATOM 0 HE2 HIS A 8 8.194 -7.051 0.542 1.00 0.00 H new ATOM 137 N ASP A 9 7.766 -0.590 0.708 1.00 0.00 N ATOM 138 CA ASP A 9 6.345 -0.348 0.323 1.00 0.00 C ATOM 139 C ASP A 9 6.068 1.157 0.221 1.00 0.00 C ATOM 140 O ASP A 9 6.967 1.966 0.217 1.00 0.00 O ATOM 141 CB ASP A 9 5.426 -0.948 1.394 1.00 0.00 C ATOM 142 CG ASP A 9 5.893 -0.487 2.775 1.00 0.00 C ATOM 143 OD1 ASP A 9 5.667 0.667 3.099 1.00 0.00 O ATOM 144 OD2 ASP A 9 6.474 -1.293 3.483 1.00 0.00 O ATOM 0 H ASP A 9 8.372 0.230 0.677 1.00 0.00 H new ATOM 0 HA ASP A 9 6.157 -0.813 -0.645 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.396 -0.636 1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.443 -2.036 1.336 1.00 0.00 H new ATOM 149 N THR A 10 4.816 1.532 0.165 1.00 0.00 N ATOM 150 CA THR A 10 4.447 2.980 0.094 1.00 0.00 C ATOM 151 C THR A 10 4.737 3.566 -1.292 1.00 0.00 C ATOM 152 O THR A 10 5.235 2.901 -2.178 1.00 0.00 O ATOM 153 CB THR A 10 5.227 3.761 1.153 1.00 0.00 C ATOM 154 OG1 THR A 10 5.771 2.852 2.100 1.00 0.00 O ATOM 155 CG2 THR A 10 4.284 4.727 1.866 1.00 0.00 C ATOM 0 H THR A 10 4.024 0.890 0.165 1.00 0.00 H new ATOM 0 HA THR A 10 3.376 3.065 0.280 1.00 0.00 H new ATOM 0 HB THR A 10 6.032 4.320 0.676 1.00 0.00 H new ATOM 0 HG1 THR A 10 6.707 3.082 2.274 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.838 5.285 2.621 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.858 5.421 1.141 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.482 4.165 2.345 1.00 0.00 H new ATOM 163 N GLN A 11 4.416 4.824 -1.470 1.00 0.00 N ATOM 164 CA GLN A 11 4.649 5.503 -2.772 1.00 0.00 C ATOM 165 C GLN A 11 4.092 6.929 -2.686 1.00 0.00 C ATOM 166 O GLN A 11 2.895 7.140 -2.699 1.00 0.00 O ATOM 167 CB GLN A 11 3.940 4.740 -3.893 1.00 0.00 C ATOM 168 CG GLN A 11 3.864 5.617 -5.144 1.00 0.00 C ATOM 169 CD GLN A 11 4.423 4.851 -6.344 1.00 0.00 C ATOM 170 OE1 GLN A 11 3.803 3.928 -6.833 1.00 0.00 O ATOM 171 NE2 GLN A 11 5.577 5.199 -6.844 1.00 0.00 N ATOM 0 H GLN A 11 3.995 5.415 -0.753 1.00 0.00 H new ATOM 0 HA GLN A 11 5.717 5.531 -2.988 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.477 3.818 -4.115 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.937 4.455 -3.575 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.831 5.907 -5.335 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.430 6.536 -4.991 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.098 5.974 -6.434 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.958 4.696 -7.645 1.00 0.00 H new ATOM 180 N THR A 12 4.951 7.902 -2.574 1.00 0.00 N ATOM 181 CA THR A 12 4.493 9.313 -2.462 1.00 0.00 C ATOM 182 C THR A 12 3.319 9.592 -3.407 1.00 0.00 C ATOM 183 O THR A 12 3.017 8.826 -4.300 1.00 0.00 O ATOM 184 CB THR A 12 5.649 10.253 -2.803 1.00 0.00 C ATOM 185 OG1 THR A 12 5.971 10.127 -4.180 1.00 0.00 O ATOM 186 CG2 THR A 12 6.870 9.897 -1.954 1.00 0.00 C ATOM 0 H THR A 12 5.963 7.778 -2.555 1.00 0.00 H new ATOM 0 HA THR A 12 4.159 9.482 -1.438 1.00 0.00 H new ATOM 0 HB THR A 12 5.354 11.281 -2.593 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.711 10.731 -4.399 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.692 10.569 -2.200 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.621 9.999 -0.898 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.168 8.869 -2.159 1.00 0.00 H new ATOM 194 N CYS A 13 2.668 10.704 -3.202 1.00 0.00 N ATOM 195 CA CYS A 13 1.510 11.094 -4.056 1.00 0.00 C ATOM 196 C CYS A 13 1.533 12.618 -4.244 1.00 0.00 C ATOM 197 O CYS A 13 0.693 13.322 -3.721 1.00 0.00 O ATOM 198 CB CYS A 13 0.206 10.683 -3.362 1.00 0.00 C ATOM 199 SG CYS A 13 -1.211 11.453 -4.195 1.00 0.00 S ATOM 0 H CYS A 13 2.894 11.371 -2.465 1.00 0.00 H new ATOM 0 HA CYS A 13 1.573 10.598 -5.024 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.102 9.598 -3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.231 10.985 -2.315 1.00 0.00 H new ATOM 204 N PRO A 14 2.510 13.083 -4.979 1.00 0.00 N ATOM 205 CA PRO A 14 2.679 14.521 -5.251 1.00 0.00 C ATOM 206 C PRO A 14 1.702 14.978 -6.339 1.00 0.00 C ATOM 207 O PRO A 14 1.368 16.141 -6.438 1.00 0.00 O ATOM 208 CB PRO A 14 4.127 14.625 -5.739 1.00 0.00 C ATOM 209 CG PRO A 14 4.514 13.219 -6.256 1.00 0.00 C ATOM 210 CD PRO A 14 3.534 12.224 -5.605 1.00 0.00 C ATOM 0 HA PRO A 14 2.480 15.149 -4.382 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.218 15.369 -6.531 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.788 14.937 -4.931 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.446 13.174 -7.343 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.543 12.979 -5.990 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.095 11.555 -6.345 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.034 11.597 -4.866 1.00 0.00 H new ATOM 218 N SER A 15 1.243 14.070 -7.157 1.00 0.00 N ATOM 219 CA SER A 15 0.290 14.453 -8.237 1.00 0.00 C ATOM 220 C SER A 15 -0.830 13.414 -8.324 1.00 0.00 C ATOM 221 O SER A 15 -0.583 12.233 -8.456 1.00 0.00 O ATOM 222 CB SER A 15 1.032 14.513 -9.573 1.00 0.00 C ATOM 223 OG SER A 15 1.289 13.190 -10.026 1.00 0.00 O ATOM 0 H SER A 15 1.487 13.080 -7.124 1.00 0.00 H new ATOM 0 HA SER A 15 -0.138 15.430 -8.013 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.436 15.053 -10.309 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.968 15.059 -9.458 1.00 0.00 H new ATOM 0 HG SER A 15 0.940 12.547 -9.374 1.00 0.00 H new ATOM 229 N GLY A 16 -2.060 13.846 -8.255 1.00 0.00 N ATOM 230 CA GLY A 16 -3.193 12.881 -8.337 1.00 0.00 C ATOM 231 C GLY A 16 -4.180 13.147 -7.199 1.00 0.00 C ATOM 232 O GLY A 16 -4.380 14.273 -6.786 1.00 0.00 O ATOM 0 H GLY A 16 -2.329 14.824 -8.146 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.697 12.978 -9.299 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.818 11.859 -8.275 1.00 0.00 H new ATOM 236 N GLN A 17 -4.801 12.118 -6.690 1.00 0.00 N ATOM 237 CA GLN A 17 -5.777 12.306 -5.581 1.00 0.00 C ATOM 238 C GLN A 17 -5.030 12.688 -4.299 1.00 0.00 C ATOM 239 O GLN A 17 -3.922 13.185 -4.341 1.00 0.00 O ATOM 240 CB GLN A 17 -6.544 11.001 -5.360 1.00 0.00 C ATOM 241 CG GLN A 17 -7.266 10.609 -6.652 1.00 0.00 C ATOM 242 CD GLN A 17 -8.752 10.953 -6.531 1.00 0.00 C ATOM 243 OE1 GLN A 17 -9.261 11.129 -5.443 1.00 0.00 O ATOM 244 NE2 GLN A 17 -9.474 11.057 -7.613 1.00 0.00 N ATOM 0 H GLN A 17 -4.674 11.153 -6.996 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.476 13.102 -5.839 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.857 10.209 -5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -7.264 11.122 -4.551 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.828 11.135 -7.500 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.143 9.543 -6.841 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.047 10.909 -8.527 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.466 11.286 -7.544 1.00 0.00 H new ATOM 253 N GLU A 18 -5.627 12.464 -3.158 1.00 0.00 N ATOM 254 CA GLU A 18 -4.947 12.818 -1.879 1.00 0.00 C ATOM 255 C GLU A 18 -5.107 11.668 -0.882 1.00 0.00 C ATOM 256 O GLU A 18 -4.814 11.802 0.290 1.00 0.00 O ATOM 257 CB GLU A 18 -5.578 14.088 -1.301 1.00 0.00 C ATOM 258 CG GLU A 18 -5.480 15.220 -2.327 1.00 0.00 C ATOM 259 CD GLU A 18 -4.495 16.277 -1.826 1.00 0.00 C ATOM 260 OE1 GLU A 18 -3.370 15.915 -1.521 1.00 0.00 O ATOM 261 OE2 GLU A 18 -4.882 17.432 -1.754 1.00 0.00 O ATOM 0 H GLU A 18 -6.555 12.052 -3.057 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.887 12.992 -2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.621 13.904 -1.045 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.069 14.373 -0.380 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.150 14.826 -3.288 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.461 15.668 -2.486 1.00 0.00 H new ATOM 268 N ILE A 19 -5.566 10.536 -1.341 1.00 0.00 N ATOM 269 CA ILE A 19 -5.741 9.372 -0.430 1.00 0.00 C ATOM 270 C ILE A 19 -4.580 8.411 -0.623 1.00 0.00 C ATOM 271 O ILE A 19 -3.890 8.439 -1.622 1.00 0.00 O ATOM 272 CB ILE A 19 -7.044 8.654 -0.766 1.00 0.00 C ATOM 273 CG1 ILE A 19 -8.162 9.705 -0.951 1.00 0.00 C ATOM 274 CG2 ILE A 19 -7.385 7.662 0.355 1.00 0.00 C ATOM 275 CD1 ILE A 19 -9.194 9.635 0.185 1.00 0.00 C ATOM 0 H ILE A 19 -5.828 10.368 -2.312 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.770 9.718 0.603 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.942 8.091 -1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.723 10.702 -0.985 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.660 9.544 -1.907 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -8.316 7.148 0.116 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.582 6.931 0.451 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.499 8.201 1.295 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.965 10.388 0.023 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.650 8.645 0.201 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.699 9.822 1.138 1.00 0.00 H new ATOM 287 N CYS A 20 -4.361 7.562 0.330 1.00 0.00 N ATOM 288 CA CYS A 20 -3.242 6.588 0.216 1.00 0.00 C ATOM 289 C CYS A 20 -3.767 5.174 0.466 1.00 0.00 C ATOM 290 O CYS A 20 -4.230 4.855 1.537 1.00 0.00 O ATOM 291 CB CYS A 20 -2.166 6.925 1.256 1.00 0.00 C ATOM 292 SG CYS A 20 -0.555 6.315 0.692 1.00 0.00 S ATOM 0 H CYS A 20 -4.908 7.496 1.188 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.813 6.643 -0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.123 8.003 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.420 6.474 2.215 1.00 0.00 H new ATOM 297 N TYR A 21 -3.686 4.312 -0.505 1.00 0.00 N ATOM 298 CA TYR A 21 -4.175 2.924 -0.276 1.00 0.00 C ATOM 299 C TYR A 21 -2.954 2.035 -0.057 1.00 0.00 C ATOM 300 O TYR A 21 -1.876 2.344 -0.514 1.00 0.00 O ATOM 301 CB TYR A 21 -4.990 2.440 -1.485 1.00 0.00 C ATOM 302 CG TYR A 21 -4.069 1.948 -2.573 1.00 0.00 C ATOM 303 CD1 TYR A 21 -3.476 2.856 -3.459 1.00 0.00 C ATOM 304 CD2 TYR A 21 -3.809 0.578 -2.693 1.00 0.00 C ATOM 305 CE1 TYR A 21 -2.622 2.391 -4.468 1.00 0.00 C ATOM 306 CE2 TYR A 21 -2.956 0.113 -3.701 1.00 0.00 C ATOM 307 CZ TYR A 21 -2.363 1.019 -4.589 1.00 0.00 C ATOM 308 OH TYR A 21 -1.523 0.560 -5.582 1.00 0.00 O ATOM 0 H TYR A 21 -3.309 4.502 -1.434 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.829 2.886 0.595 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.665 1.640 -1.181 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.610 3.253 -1.864 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.677 3.913 -3.365 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.266 -0.120 -2.008 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.164 3.090 -5.152 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.755 -0.944 -3.794 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.815 1.218 -5.742 1.00 0.00 H new ATOM 318 N VAL A 22 -3.091 0.953 0.649 1.00 0.00 N ATOM 319 CA VAL A 22 -1.897 0.096 0.894 1.00 0.00 C ATOM 320 C VAL A 22 -2.152 -1.334 0.407 1.00 0.00 C ATOM 321 O VAL A 22 -2.959 -2.055 0.954 1.00 0.00 O ATOM 322 CB VAL A 22 -1.586 0.092 2.392 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.605 1.531 2.923 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.638 -0.733 3.131 1.00 0.00 C ATOM 0 H VAL A 22 -3.963 0.625 1.063 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.047 0.497 0.342 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.601 -0.345 2.555 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.383 1.528 3.990 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.855 2.122 2.398 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.591 1.967 2.758 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.415 -0.735 4.198 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.623 -0.297 2.967 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.627 -1.756 2.756 1.00 0.00 H new ATOM 334 N LYS A 23 -1.451 -1.747 -0.617 1.00 0.00 N ATOM 335 CA LYS A 23 -1.630 -3.131 -1.146 1.00 0.00 C ATOM 336 C LYS A 23 -0.385 -3.959 -0.811 1.00 0.00 C ATOM 337 O LYS A 23 0.726 -3.570 -1.110 1.00 0.00 O ATOM 338 CB LYS A 23 -1.824 -3.085 -2.668 1.00 0.00 C ATOM 339 CG LYS A 23 -0.804 -2.131 -3.304 1.00 0.00 C ATOM 340 CD LYS A 23 -0.833 -2.291 -4.825 1.00 0.00 C ATOM 341 CE LYS A 23 0.348 -1.535 -5.438 1.00 0.00 C ATOM 342 NZ LYS A 23 0.314 -1.674 -6.921 1.00 0.00 N ATOM 0 H LYS A 23 -0.760 -1.183 -1.111 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.509 -3.586 -0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.708 -4.085 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.836 -2.756 -2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.035 -1.101 -3.032 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.195 -2.345 -2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.781 -3.347 -5.092 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.772 -1.907 -5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.303 -0.482 -5.160 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.287 -1.928 -5.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.117 -1.160 -7.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.377 -2.680 -7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.576 -1.279 -7.286 1.00 0.00 H new ATOM 356 N SER A 24 -0.555 -5.095 -0.184 1.00 0.00 N ATOM 357 CA SER A 24 0.633 -5.926 0.174 1.00 0.00 C ATOM 358 C SER A 24 0.377 -7.405 -0.149 1.00 0.00 C ATOM 359 O SER A 24 -0.457 -8.046 0.461 1.00 0.00 O ATOM 360 CB SER A 24 0.917 -5.777 1.670 1.00 0.00 C ATOM 361 OG SER A 24 -0.314 -5.680 2.375 1.00 0.00 O ATOM 0 H SER A 24 -1.458 -5.480 0.094 1.00 0.00 H new ATOM 0 HA SER A 24 1.489 -5.585 -0.408 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.489 -6.632 2.030 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.523 -4.889 1.850 1.00 0.00 H new ATOM 0 HG SER A 24 -0.135 -5.586 3.334 1.00 0.00 H new ATOM 367 N TRP A 25 1.081 -7.952 -1.112 1.00 0.00 N ATOM 368 CA TRP A 25 0.859 -9.395 -1.465 1.00 0.00 C ATOM 369 C TRP A 25 2.152 -10.049 -1.979 1.00 0.00 C ATOM 370 O TRP A 25 3.109 -9.389 -2.320 1.00 0.00 O ATOM 371 CB TRP A 25 -0.165 -9.462 -2.582 1.00 0.00 C ATOM 372 CG TRP A 25 0.434 -8.804 -3.766 1.00 0.00 C ATOM 373 CD1 TRP A 25 0.994 -9.423 -4.820 1.00 0.00 C ATOM 374 CD2 TRP A 25 0.589 -7.398 -3.983 1.00 0.00 C ATOM 375 NE1 TRP A 25 1.440 -8.462 -5.714 1.00 0.00 N ATOM 376 CE2 TRP A 25 1.214 -7.188 -5.230 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.225 -6.298 -3.219 1.00 0.00 C ATOM 378 CZ2 TRP A 25 1.471 -5.899 -5.700 1.00 0.00 C ATOM 379 CZ3 TRP A 25 0.481 -5.016 -3.668 1.00 0.00 C ATOM 380 CH2 TRP A 25 1.104 -4.802 -4.910 1.00 0.00 C ATOM 0 H TRP A 25 1.791 -7.471 -1.664 1.00 0.00 H new ATOM 0 HA TRP A 25 0.523 -9.920 -0.571 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.422 -10.497 -2.806 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.087 -8.961 -2.289 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.082 -10.492 -4.949 1.00 0.00 H new ATOM 0 HE1 TRP A 25 1.878 -8.669 -6.612 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.262 -6.445 -2.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 1.946 -5.750 -6.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.200 -4.170 -3.058 1.00 0.00 H new ATOM 0 HH2 TRP A 25 1.299 -3.797 -5.253 1.00 0.00 H new ATOM 391 N CYS A 26 2.155 -11.351 -2.084 1.00 0.00 N ATOM 392 CA CYS A 26 3.351 -12.068 -2.619 1.00 0.00 C ATOM 393 C CYS A 26 2.863 -13.107 -3.633 1.00 0.00 C ATOM 394 O CYS A 26 1.806 -13.685 -3.481 1.00 0.00 O ATOM 395 CB CYS A 26 4.101 -12.759 -1.466 1.00 0.00 C ATOM 396 SG CYS A 26 5.123 -14.131 -2.089 1.00 0.00 S ATOM 0 H CYS A 26 1.375 -11.953 -1.820 1.00 0.00 H new ATOM 0 HA CYS A 26 4.034 -11.368 -3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.732 -12.035 -0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.386 -13.135 -0.735 1.00 0.00 H new ATOM 401 N ASN A 27 3.620 -13.349 -4.665 1.00 0.00 N ATOM 402 CA ASN A 27 3.186 -14.350 -5.680 1.00 0.00 C ATOM 403 C ASN A 27 4.049 -15.605 -5.546 1.00 0.00 C ATOM 404 O ASN A 27 4.659 -15.840 -4.522 1.00 0.00 O ATOM 405 CB ASN A 27 3.342 -13.760 -7.085 1.00 0.00 C ATOM 406 CG ASN A 27 4.804 -13.380 -7.331 1.00 0.00 C ATOM 407 OD1 ASN A 27 5.617 -13.425 -6.431 1.00 0.00 O ATOM 408 ND2 ASN A 27 5.172 -13.003 -8.524 1.00 0.00 N ATOM 0 H ASN A 27 4.517 -12.900 -4.850 1.00 0.00 H new ATOM 0 HA ASN A 27 2.139 -14.608 -5.518 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.015 -14.484 -7.831 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.706 -12.882 -7.193 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.143 -12.746 -8.701 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.489 -12.965 -9.280 1.00 0.00 H new ATOM 415 N ALA A 28 4.101 -16.420 -6.562 1.00 0.00 N ATOM 416 CA ALA A 28 4.921 -17.660 -6.471 1.00 0.00 C ATOM 417 C ALA A 28 6.358 -17.363 -6.895 1.00 0.00 C ATOM 418 O ALA A 28 7.078 -18.237 -7.337 1.00 0.00 O ATOM 419 CB ALA A 28 4.329 -18.734 -7.383 1.00 0.00 C ATOM 0 H ALA A 28 3.614 -16.282 -7.447 1.00 0.00 H new ATOM 0 HA ALA A 28 4.918 -18.017 -5.441 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.930 -19.641 -7.315 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.307 -18.952 -7.073 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.327 -18.376 -8.413 1.00 0.00 H new ATOM 425 N TRP A 29 6.777 -16.133 -6.788 1.00 0.00 N ATOM 426 CA TRP A 29 8.156 -15.786 -7.212 1.00 0.00 C ATOM 427 C TRP A 29 8.911 -15.031 -6.105 1.00 0.00 C ATOM 428 O TRP A 29 10.055 -14.663 -6.279 1.00 0.00 O ATOM 429 CB TRP A 29 8.062 -14.920 -8.450 1.00 0.00 C ATOM 430 CG TRP A 29 7.195 -15.599 -9.452 1.00 0.00 C ATOM 431 CD1 TRP A 29 5.898 -15.957 -9.283 1.00 0.00 C ATOM 432 CD2 TRP A 29 7.564 -16.016 -10.777 1.00 0.00 C ATOM 433 NE1 TRP A 29 5.453 -16.564 -10.447 1.00 0.00 N ATOM 434 CE2 TRP A 29 6.452 -16.623 -11.401 1.00 0.00 C ATOM 435 CE3 TRP A 29 8.759 -15.915 -11.481 1.00 0.00 C ATOM 436 CZ2 TRP A 29 6.534 -17.117 -12.704 1.00 0.00 C ATOM 437 CZ3 TRP A 29 8.859 -16.409 -12.793 1.00 0.00 C ATOM 438 CH2 TRP A 29 7.744 -17.010 -13.404 1.00 0.00 C ATOM 0 H TRP A 29 6.223 -15.357 -6.426 1.00 0.00 H new ATOM 0 HA TRP A 29 8.709 -16.702 -7.419 1.00 0.00 H new ATOM 0 HB2 TRP A 29 7.650 -13.943 -8.196 1.00 0.00 H new ATOM 0 HB3 TRP A 29 9.055 -14.749 -8.866 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.310 -15.796 -8.391 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.508 -16.922 -10.583 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.617 -15.453 -11.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.674 -17.577 -13.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.792 -16.327 -13.332 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.820 -17.389 -14.412 1.00 0.00 H new ATOM 449 N CYS A 30 8.302 -14.798 -4.964 1.00 0.00 N ATOM 450 CA CYS A 30 9.018 -14.079 -3.881 1.00 0.00 C ATOM 451 C CYS A 30 10.171 -14.930 -3.343 1.00 0.00 C ATOM 452 O CYS A 30 10.885 -14.502 -2.462 1.00 0.00 O ATOM 453 CB CYS A 30 8.061 -13.775 -2.730 1.00 0.00 C ATOM 454 SG CYS A 30 6.442 -13.278 -3.365 1.00 0.00 S ATOM 0 H CYS A 30 7.345 -15.076 -4.745 1.00 0.00 H new ATOM 0 HA CYS A 30 9.411 -13.150 -4.295 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.955 -14.655 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 30 8.473 -12.981 -2.107 1.00 0.00 H new ATOM 459 N SER A 31 10.351 -16.132 -3.845 1.00 0.00 N ATOM 460 CA SER A 31 11.455 -17.005 -3.339 1.00 0.00 C ATOM 461 C SER A 31 12.698 -16.151 -3.093 1.00 0.00 C ATOM 462 O SER A 31 13.486 -15.909 -3.985 1.00 0.00 O ATOM 463 CB SER A 31 11.772 -18.083 -4.375 1.00 0.00 C ATOM 464 OG SER A 31 12.209 -19.260 -3.709 1.00 0.00 O ATOM 0 H SER A 31 9.780 -16.543 -4.583 1.00 0.00 H new ATOM 0 HA SER A 31 11.147 -17.481 -2.408 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.888 -18.298 -4.975 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.544 -17.730 -5.059 1.00 0.00 H new ATOM 0 HG SER A 31 12.412 -19.954 -4.371 1.00 0.00 H new ATOM 470 N SER A 32 12.858 -15.679 -1.885 1.00 0.00 N ATOM 471 CA SER A 32 14.021 -14.812 -1.556 1.00 0.00 C ATOM 472 C SER A 32 14.282 -13.863 -2.707 1.00 0.00 C ATOM 473 O SER A 32 15.285 -13.932 -3.389 1.00 0.00 O ATOM 474 CB SER A 32 15.256 -15.653 -1.310 1.00 0.00 C ATOM 475 OG SER A 32 14.889 -16.853 -0.644 1.00 0.00 O ATOM 0 H SER A 32 12.225 -15.861 -1.106 1.00 0.00 H new ATOM 0 HA SER A 32 13.794 -14.247 -0.652 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.745 -15.885 -2.256 1.00 0.00 H new ATOM 0 HB3 SER A 32 15.974 -15.096 -0.708 1.00 0.00 H new ATOM 0 HG SER A 32 15.688 -17.397 -0.487 1.00 0.00 H new ATOM 481 N ARG A 33 13.372 -12.978 -2.915 1.00 0.00 N ATOM 482 CA ARG A 33 13.522 -11.989 -4.020 1.00 0.00 C ATOM 483 C ARG A 33 13.055 -10.611 -3.545 1.00 0.00 C ATOM 484 O ARG A 33 13.810 -9.855 -2.968 1.00 0.00 O ATOM 485 CB ARG A 33 12.683 -12.433 -5.221 1.00 0.00 C ATOM 486 CG ARG A 33 13.582 -13.142 -6.236 1.00 0.00 C ATOM 487 CD ARG A 33 13.717 -12.279 -7.492 1.00 0.00 C ATOM 488 NE ARG A 33 14.957 -11.458 -7.403 1.00 0.00 N ATOM 489 CZ ARG A 33 14.903 -10.170 -7.607 1.00 0.00 C ATOM 490 NH1 ARG A 33 13.978 -9.671 -8.379 1.00 0.00 N ATOM 491 NH2 ARG A 33 15.775 -9.382 -7.040 1.00 0.00 N ATOM 0 H ARG A 33 12.517 -12.887 -2.367 1.00 0.00 H new ATOM 0 HA ARG A 33 14.570 -11.931 -4.314 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.887 -13.102 -4.895 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.205 -11.570 -5.683 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.565 -13.325 -5.801 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.161 -14.114 -6.494 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.751 -12.912 -8.379 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.847 -11.631 -7.596 1.00 0.00 H new ATOM 0 HE ARG A 33 15.848 -11.903 -7.183 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.297 -10.287 -8.823 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.935 -8.664 -8.539 1.00 0.00 H new ATOM 0 HH21 ARG A 33 16.499 -9.773 -6.437 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.732 -8.375 -7.200 1.00 0.00 H new ATOM 505 N GLY A 34 11.817 -10.280 -3.784 1.00 0.00 N ATOM 506 CA GLY A 34 11.303 -8.953 -3.348 1.00 0.00 C ATOM 507 C GLY A 34 9.800 -8.884 -3.611 1.00 0.00 C ATOM 508 O GLY A 34 9.357 -8.385 -4.626 1.00 0.00 O ATOM 0 H GLY A 34 11.139 -10.872 -4.263 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.506 -8.802 -2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.815 -8.156 -3.887 1.00 0.00 H new ATOM 512 N LYS A 35 9.011 -9.387 -2.702 1.00 0.00 N ATOM 513 CA LYS A 35 7.536 -9.356 -2.898 1.00 0.00 C ATOM 514 C LYS A 35 7.121 -7.977 -3.411 1.00 0.00 C ATOM 515 O LYS A 35 7.873 -7.025 -3.346 1.00 0.00 O ATOM 516 CB LYS A 35 6.840 -9.633 -1.563 1.00 0.00 C ATOM 517 CG LYS A 35 7.304 -10.987 -1.020 1.00 0.00 C ATOM 518 CD LYS A 35 7.468 -10.902 0.499 1.00 0.00 C ATOM 519 CE LYS A 35 7.634 -12.311 1.071 1.00 0.00 C ATOM 520 NZ LYS A 35 8.375 -12.240 2.362 1.00 0.00 N ATOM 0 H LYS A 35 9.325 -9.818 -1.832 1.00 0.00 H new ATOM 0 HA LYS A 35 7.248 -10.117 -3.624 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.072 -8.843 -0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.758 -9.634 -1.697 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.579 -11.760 -1.275 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.249 -11.271 -1.483 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.336 -10.292 0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.599 -10.417 0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.657 -12.770 1.225 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.174 -12.941 0.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.488 -13.198 2.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.312 -11.819 2.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.843 -11.653 3.036 1.00 0.00 H new ATOM 534 N VAL A 36 5.925 -7.862 -3.916 1.00 0.00 N ATOM 535 CA VAL A 36 5.452 -6.546 -4.430 1.00 0.00 C ATOM 536 C VAL A 36 4.577 -5.901 -3.361 1.00 0.00 C ATOM 537 O VAL A 36 3.369 -5.841 -3.484 1.00 0.00 O ATOM 538 CB VAL A 36 4.626 -6.752 -5.702 1.00 0.00 C ATOM 539 CG1 VAL A 36 4.859 -5.583 -6.659 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.038 -8.058 -6.384 1.00 0.00 C ATOM 0 H VAL A 36 5.252 -8.625 -3.995 1.00 0.00 H new ATOM 0 HA VAL A 36 6.305 -5.908 -4.661 1.00 0.00 H new ATOM 0 HB VAL A 36 3.570 -6.802 -5.437 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.270 -5.731 -7.564 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.557 -4.653 -6.178 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.916 -5.530 -6.918 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.446 -8.199 -7.289 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.095 -8.014 -6.645 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.866 -8.893 -5.705 1.00 0.00 H new ATOM 550 N LEU A 37 5.173 -5.450 -2.296 1.00 0.00 N ATOM 551 CA LEU A 37 4.380 -4.849 -1.204 1.00 0.00 C ATOM 552 C LEU A 37 4.575 -3.334 -1.150 1.00 0.00 C ATOM 553 O LEU A 37 5.494 -2.839 -0.534 1.00 0.00 O ATOM 554 CB LEU A 37 4.839 -5.472 0.109 1.00 0.00 C ATOM 555 CG LEU A 37 3.897 -6.614 0.456 1.00 0.00 C ATOM 556 CD1 LEU A 37 3.868 -7.625 -0.692 1.00 0.00 C ATOM 557 CD2 LEU A 37 4.362 -7.304 1.732 1.00 0.00 C ATOM 0 H LEU A 37 6.180 -5.474 -2.139 1.00 0.00 H new ATOM 0 HA LEU A 37 3.321 -5.042 -1.377 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.861 -5.839 0.017 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.838 -4.726 0.903 1.00 0.00 H new ATOM 0 HG LEU A 37 2.895 -6.213 0.612 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.192 -8.442 -0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.521 -7.134 -1.601 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.871 -8.020 -0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.681 -8.121 1.973 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.367 -7.700 1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.371 -6.585 2.552 1.00 0.00 H new ATOM 569 N GLU A 38 3.702 -2.595 -1.778 1.00 0.00 N ATOM 570 CA GLU A 38 3.819 -1.112 -1.738 1.00 0.00 C ATOM 571 C GLU A 38 2.438 -0.493 -1.605 1.00 0.00 C ATOM 572 O GLU A 38 1.422 -1.154 -1.702 1.00 0.00 O ATOM 573 CB GLU A 38 4.490 -0.574 -3.006 1.00 0.00 C ATOM 574 CG GLU A 38 4.424 -1.619 -4.122 1.00 0.00 C ATOM 575 CD GLU A 38 4.899 -0.993 -5.434 1.00 0.00 C ATOM 576 OE1 GLU A 38 6.081 -0.712 -5.540 1.00 0.00 O ATOM 577 OE2 GLU A 38 4.071 -0.808 -6.311 1.00 0.00 O ATOM 0 H GLU A 38 2.914 -2.955 -2.316 1.00 0.00 H new ATOM 0 HA GLU A 38 4.435 -0.845 -0.879 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.996 0.343 -3.327 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.529 -0.320 -2.797 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.047 -2.477 -3.869 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.404 -1.987 -4.230 1.00 0.00 H new ATOM 584 N PHE A 39 2.407 0.783 -1.400 1.00 0.00 N ATOM 585 CA PHE A 39 1.128 1.499 -1.271 1.00 0.00 C ATOM 586 C PHE A 39 1.148 2.625 -2.298 1.00 0.00 C ATOM 587 O PHE A 39 2.042 2.689 -3.116 1.00 0.00 O ATOM 588 CB PHE A 39 1.005 2.041 0.157 1.00 0.00 C ATOM 589 CG PHE A 39 1.548 0.999 1.112 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.144 -0.337 0.982 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.461 1.357 2.114 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.649 -1.315 1.848 1.00 0.00 C ATOM 593 CE2 PHE A 39 2.966 0.377 2.985 1.00 0.00 C ATOM 594 CZ PHE A 39 2.560 -0.960 2.850 1.00 0.00 C ATOM 0 H PHE A 39 3.236 1.372 -1.315 1.00 0.00 H new ATOM 0 HA PHE A 39 0.270 0.851 -1.453 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.560 2.974 0.258 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.036 2.263 0.390 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.440 -0.613 0.211 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.776 2.385 2.216 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.336 -2.343 1.743 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.667 0.653 3.759 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.950 -1.714 3.518 1.00 0.00 H new ATOM 604 N GLY A 40 0.193 3.499 -2.295 1.00 0.00 N ATOM 605 CA GLY A 40 0.218 4.583 -3.311 1.00 0.00 C ATOM 606 C GLY A 40 -0.853 5.619 -3.003 1.00 0.00 C ATOM 607 O GLY A 40 -1.307 5.751 -1.885 1.00 0.00 O ATOM 0 H GLY A 40 -0.594 3.515 -1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.199 5.057 -3.323 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.054 4.164 -4.304 1.00 0.00 H new ATOM 611 N CYS A 41 -1.257 6.356 -3.995 1.00 0.00 N ATOM 612 CA CYS A 41 -2.286 7.391 -3.781 1.00 0.00 C ATOM 613 C CYS A 41 -3.631 6.802 -4.167 1.00 0.00 C ATOM 614 O CYS A 41 -3.739 5.648 -4.529 1.00 0.00 O ATOM 615 CB CYS A 41 -1.965 8.582 -4.681 1.00 0.00 C ATOM 616 SG CYS A 41 -2.699 10.098 -4.023 1.00 0.00 S ATOM 0 H CYS A 41 -0.912 6.281 -4.952 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.309 7.717 -2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.885 8.701 -4.763 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.342 8.396 -5.687 1.00 0.00 H new ATOM 621 N ALA A 42 -4.651 7.580 -4.090 1.00 0.00 N ATOM 622 CA ALA A 42 -6.000 7.062 -4.447 1.00 0.00 C ATOM 623 C ALA A 42 -7.082 8.065 -4.055 1.00 0.00 C ATOM 624 O ALA A 42 -6.809 9.141 -3.564 1.00 0.00 O ATOM 625 CB ALA A 42 -6.246 5.743 -3.711 1.00 0.00 C ATOM 0 H ALA A 42 -4.621 8.556 -3.796 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.041 6.904 -5.525 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.233 5.360 -3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.487 5.017 -4.003 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.193 5.911 -2.635 1.00 0.00 H new ATOM 631 N ALA A 43 -8.310 7.706 -4.281 1.00 0.00 N ATOM 632 CA ALA A 43 -9.442 8.608 -3.946 1.00 0.00 C ATOM 633 C ALA A 43 -10.224 8.038 -2.757 1.00 0.00 C ATOM 634 O ALA A 43 -10.605 8.758 -1.855 1.00 0.00 O ATOM 635 CB ALA A 43 -10.369 8.719 -5.156 1.00 0.00 C ATOM 0 H ALA A 43 -8.582 6.812 -4.690 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.056 9.593 -3.683 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.202 9.380 -4.917 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.815 9.125 -6.002 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.752 7.731 -5.413 1.00 0.00 H new ATOM 641 N THR A 44 -10.473 6.756 -2.747 1.00 0.00 N ATOM 642 CA THR A 44 -11.233 6.158 -1.614 1.00 0.00 C ATOM 643 C THR A 44 -10.720 4.743 -1.331 1.00 0.00 C ATOM 644 O THR A 44 -10.532 3.948 -2.230 1.00 0.00 O ATOM 645 CB THR A 44 -12.720 6.098 -1.973 1.00 0.00 C ATOM 646 OG1 THR A 44 -13.424 5.403 -0.953 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.896 5.370 -3.306 1.00 0.00 C ATOM 0 H THR A 44 -10.184 6.100 -3.472 1.00 0.00 H new ATOM 0 HA THR A 44 -11.095 6.774 -0.725 1.00 0.00 H new ATOM 0 HB THR A 44 -13.114 7.110 -2.061 1.00 0.00 H new ATOM 0 HG1 THR A 44 -14.376 5.365 -1.180 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.955 5.328 -3.561 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.356 5.905 -4.087 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.502 4.357 -3.222 1.00 0.00 H new ATOM 655 N CYS A 45 -10.489 4.434 -0.082 1.00 0.00 N ATOM 656 CA CYS A 45 -9.990 3.094 0.300 1.00 0.00 C ATOM 657 C CYS A 45 -10.653 2.015 -0.575 1.00 0.00 C ATOM 658 O CYS A 45 -11.865 1.971 -0.666 1.00 0.00 O ATOM 659 CB CYS A 45 -10.342 2.857 1.768 1.00 0.00 C ATOM 660 SG CYS A 45 -9.526 1.361 2.372 1.00 0.00 S ATOM 0 H CYS A 45 -10.630 5.073 0.701 1.00 0.00 H new ATOM 0 HA CYS A 45 -8.911 3.041 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.034 3.715 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.422 2.761 1.880 1.00 0.00 H new ATOM 665 N PRO A 46 -9.853 1.177 -1.202 1.00 0.00 N ATOM 666 CA PRO A 46 -10.368 0.108 -2.072 1.00 0.00 C ATOM 667 C PRO A 46 -10.750 -1.120 -1.239 1.00 0.00 C ATOM 668 O PRO A 46 -10.289 -1.295 -0.129 1.00 0.00 O ATOM 669 CB PRO A 46 -9.184 -0.202 -2.993 1.00 0.00 C ATOM 670 CG PRO A 46 -7.911 0.282 -2.255 1.00 0.00 C ATOM 671 CD PRO A 46 -8.376 1.207 -1.114 1.00 0.00 C ATOM 0 HA PRO A 46 -11.266 0.393 -2.620 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.127 -1.270 -3.205 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.294 0.307 -3.950 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.349 -0.564 -1.860 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.249 0.814 -2.937 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -8.027 0.850 -0.145 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.990 2.219 -1.239 1.00 0.00 H new ATOM 679 N SER A 47 -11.591 -1.969 -1.765 1.00 0.00 N ATOM 680 CA SER A 47 -12.001 -3.180 -0.999 1.00 0.00 C ATOM 681 C SER A 47 -11.904 -4.415 -1.898 1.00 0.00 C ATOM 682 O SER A 47 -12.779 -5.257 -1.907 1.00 0.00 O ATOM 683 CB SER A 47 -13.442 -3.014 -0.515 1.00 0.00 C ATOM 684 OG SER A 47 -13.600 -3.689 0.726 1.00 0.00 O ATOM 0 H SER A 47 -12.011 -1.876 -2.690 1.00 0.00 H new ATOM 0 HA SER A 47 -11.341 -3.305 -0.141 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.680 -1.957 -0.400 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.135 -3.418 -1.253 1.00 0.00 H new ATOM 0 HG SER A 47 -14.522 -3.584 1.041 1.00 0.00 H new ATOM 690 N VAL A 48 -10.844 -4.532 -2.650 1.00 0.00 N ATOM 691 CA VAL A 48 -10.690 -5.713 -3.543 1.00 0.00 C ATOM 692 C VAL A 48 -9.634 -6.655 -2.965 1.00 0.00 C ATOM 693 O VAL A 48 -8.448 -6.447 -3.127 1.00 0.00 O ATOM 694 CB VAL A 48 -10.256 -5.249 -4.922 1.00 0.00 C ATOM 695 CG1 VAL A 48 -10.334 -6.418 -5.906 1.00 0.00 C ATOM 696 CG2 VAL A 48 -11.173 -4.118 -5.396 1.00 0.00 C ATOM 0 H VAL A 48 -10.078 -3.860 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 48 -11.642 -6.239 -3.619 1.00 0.00 H new ATOM 0 HB VAL A 48 -9.229 -4.886 -4.873 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -10.022 -6.082 -6.895 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -9.677 -7.220 -5.571 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -11.359 -6.785 -5.954 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -10.860 -3.786 -6.386 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -12.201 -4.478 -5.442 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -11.112 -3.283 -4.698 1.00 0.00 H new ATOM 706 N ASN A 49 -10.053 -7.688 -2.285 1.00 0.00 N ATOM 707 CA ASN A 49 -9.079 -8.634 -1.691 1.00 0.00 C ATOM 708 C ASN A 49 -8.645 -9.669 -2.734 1.00 0.00 C ATOM 709 O ASN A 49 -8.503 -10.838 -2.435 1.00 0.00 O ATOM 710 CB ASN A 49 -9.722 -9.352 -0.502 1.00 0.00 C ATOM 711 CG ASN A 49 -8.674 -10.216 0.199 1.00 0.00 C ATOM 712 OD1 ASN A 49 -7.542 -10.290 -0.236 1.00 0.00 O ATOM 713 ND2 ASN A 49 -9.004 -10.878 1.274 1.00 0.00 N ATOM 0 H ASN A 49 -11.033 -7.914 -2.117 1.00 0.00 H new ATOM 0 HA ASN A 49 -8.205 -8.076 -1.355 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -10.135 -8.624 0.196 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -10.551 -9.972 -0.843 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -8.312 -11.457 1.749 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -9.954 -10.816 1.639 1.00 0.00 H new ATOM 720 N THR A 50 -8.426 -9.253 -3.952 1.00 0.00 N ATOM 721 CA THR A 50 -7.996 -10.220 -5.002 1.00 0.00 C ATOM 722 C THR A 50 -6.578 -10.700 -4.690 1.00 0.00 C ATOM 723 O THR A 50 -5.608 -10.153 -5.179 1.00 0.00 O ATOM 724 CB THR A 50 -8.015 -9.531 -6.368 1.00 0.00 C ATOM 725 OG1 THR A 50 -7.335 -10.342 -7.315 1.00 0.00 O ATOM 726 CG2 THR A 50 -7.322 -8.171 -6.266 1.00 0.00 C ATOM 0 H THR A 50 -8.526 -8.287 -4.265 1.00 0.00 H new ATOM 0 HA THR A 50 -8.676 -11.072 -5.019 1.00 0.00 H new ATOM 0 HB THR A 50 -9.047 -9.386 -6.688 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.348 -9.903 -8.191 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.336 -7.681 -7.240 1.00 0.00 H new ATOM 0 HG22 THR A 50 -7.846 -7.549 -5.540 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.290 -8.312 -5.946 1.00 0.00 H new ATOM 734 N GLY A 51 -6.444 -11.709 -3.874 1.00 0.00 N ATOM 735 CA GLY A 51 -5.082 -12.208 -3.529 1.00 0.00 C ATOM 736 C GLY A 51 -4.190 -11.018 -3.170 1.00 0.00 C ATOM 737 O GLY A 51 -2.981 -11.079 -3.280 1.00 0.00 O ATOM 0 H GLY A 51 -7.216 -12.209 -3.432 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.137 -12.903 -2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.658 -12.756 -4.370 1.00 0.00 H new ATOM 741 N THR A 52 -4.781 -9.934 -2.742 1.00 0.00 N ATOM 742 CA THR A 52 -3.975 -8.736 -2.378 1.00 0.00 C ATOM 743 C THR A 52 -4.509 -8.141 -1.073 1.00 0.00 C ATOM 744 O THR A 52 -5.699 -7.961 -0.907 1.00 0.00 O ATOM 745 CB THR A 52 -4.085 -7.692 -3.491 1.00 0.00 C ATOM 746 OG1 THR A 52 -3.370 -8.141 -4.634 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.500 -6.364 -3.009 1.00 0.00 C ATOM 0 H THR A 52 -5.789 -9.828 -2.629 1.00 0.00 H new ATOM 0 HA THR A 52 -2.932 -9.025 -2.249 1.00 0.00 H new ATOM 0 HB THR A 52 -5.134 -7.550 -3.752 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.865 -8.869 -5.064 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.579 -5.622 -3.803 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.052 -6.020 -2.134 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.451 -6.503 -2.745 1.00 0.00 H new ATOM 755 N GLU A 53 -3.644 -7.831 -0.147 1.00 0.00 N ATOM 756 CA GLU A 53 -4.116 -7.246 1.137 1.00 0.00 C ATOM 757 C GLU A 53 -4.202 -5.724 1.004 1.00 0.00 C ATOM 758 O GLU A 53 -3.217 -5.027 1.138 1.00 0.00 O ATOM 759 CB GLU A 53 -3.132 -7.604 2.255 1.00 0.00 C ATOM 760 CG GLU A 53 -2.760 -9.084 2.154 1.00 0.00 C ATOM 761 CD GLU A 53 -3.016 -9.768 3.499 1.00 0.00 C ATOM 762 OE1 GLU A 53 -2.107 -9.792 4.311 1.00 0.00 O ATOM 763 OE2 GLU A 53 -4.117 -10.255 3.692 1.00 0.00 O ATOM 0 H GLU A 53 -2.635 -7.957 -0.224 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.101 -7.647 1.377 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.237 -6.987 2.177 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.579 -7.396 3.227 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.347 -9.565 1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.712 -9.188 1.875 1.00 0.00 H new ATOM 770 N ILE A 54 -5.369 -5.199 0.743 1.00 0.00 N ATOM 771 CA ILE A 54 -5.500 -3.728 0.609 1.00 0.00 C ATOM 772 C ILE A 54 -6.020 -3.161 1.934 1.00 0.00 C ATOM 773 O ILE A 54 -6.709 -3.829 2.681 1.00 0.00 O ATOM 774 CB ILE A 54 -6.461 -3.411 -0.563 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.683 -2.707 -1.677 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.622 -2.518 -0.120 1.00 0.00 C ATOM 777 CD1 ILE A 54 -6.247 -3.127 -3.036 1.00 0.00 C ATOM 0 H ILE A 54 -6.233 -5.727 0.618 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.537 -3.267 0.390 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.877 -4.353 -0.921 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.756 -1.626 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.625 -2.964 -1.615 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.273 -2.319 -0.971 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.191 -3.022 0.662 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -7.230 -1.577 0.265 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.693 -2.626 -3.830 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -6.151 -4.207 -3.152 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -7.299 -2.848 -3.095 1.00 0.00 H new ATOM 789 N LYS A 55 -5.699 -1.935 2.227 1.00 0.00 N ATOM 790 CA LYS A 55 -6.172 -1.320 3.492 1.00 0.00 C ATOM 791 C LYS A 55 -6.306 0.192 3.271 1.00 0.00 C ATOM 792 O LYS A 55 -5.961 0.706 2.224 1.00 0.00 O ATOM 793 CB LYS A 55 -5.161 -1.652 4.613 1.00 0.00 C ATOM 794 CG LYS A 55 -4.755 -0.397 5.397 1.00 0.00 C ATOM 795 CD LYS A 55 -3.587 -0.733 6.328 1.00 0.00 C ATOM 796 CE LYS A 55 -4.058 -1.718 7.400 1.00 0.00 C ATOM 797 NZ LYS A 55 -3.325 -1.458 8.671 1.00 0.00 N ATOM 0 H LYS A 55 -5.125 -1.329 1.640 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.145 -1.712 3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -5.599 -2.382 5.294 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.274 -2.113 4.179 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -4.468 0.398 4.709 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.601 -0.027 5.976 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.765 -1.165 5.757 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.207 0.176 6.795 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.131 -1.613 7.559 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.883 -2.742 7.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.289 -2.330 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.357 -1.145 8.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.817 -0.717 9.210 1.00 0.00 H new ATOM 811 N CYS A 56 -6.802 0.905 4.241 1.00 0.00 N ATOM 812 CA CYS A 56 -6.954 2.374 4.074 1.00 0.00 C ATOM 813 C CYS A 56 -5.780 3.067 4.761 1.00 0.00 C ATOM 814 O CYS A 56 -5.462 2.793 5.900 1.00 0.00 O ATOM 815 CB CYS A 56 -8.271 2.824 4.709 1.00 0.00 C ATOM 816 SG CYS A 56 -9.548 1.581 4.382 1.00 0.00 S ATOM 0 H CYS A 56 -7.108 0.534 5.141 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.965 2.634 3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -8.143 2.957 5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.573 3.789 4.302 1.00 0.00 H new ATOM 821 N CYS A 57 -5.111 3.940 4.060 1.00 0.00 N ATOM 822 CA CYS A 57 -3.930 4.623 4.655 1.00 0.00 C ATOM 823 C CYS A 57 -3.877 6.083 4.211 1.00 0.00 C ATOM 824 O CYS A 57 -4.335 6.447 3.143 1.00 0.00 O ATOM 825 CB CYS A 57 -2.668 3.905 4.180 1.00 0.00 C ATOM 826 SG CYS A 57 -1.207 4.695 4.892 1.00 0.00 S ATOM 0 H CYS A 57 -5.332 4.209 3.101 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.003 4.593 5.742 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.704 2.856 4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.612 3.931 3.092 1.00 0.00 H new ATOM 831 N SER A 58 -3.315 6.925 5.023 1.00 0.00 N ATOM 832 CA SER A 58 -3.226 8.355 4.640 1.00 0.00 C ATOM 833 C SER A 58 -1.817 8.878 4.891 1.00 0.00 C ATOM 834 O SER A 58 -1.447 9.940 4.430 1.00 0.00 O ATOM 835 CB SER A 58 -4.234 9.174 5.447 1.00 0.00 C ATOM 836 OG SER A 58 -4.047 8.915 6.832 1.00 0.00 O ATOM 0 H SER A 58 -2.915 6.688 5.931 1.00 0.00 H new ATOM 0 HA SER A 58 -3.455 8.450 3.579 1.00 0.00 H new ATOM 0 HB2 SER A 58 -4.103 10.237 5.243 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.251 8.915 5.151 1.00 0.00 H new ATOM 0 HG SER A 58 -4.690 9.440 7.353 1.00 0.00 H new ATOM 842 N ALA A 59 -1.026 8.148 5.611 1.00 0.00 N ATOM 843 CA ALA A 59 0.363 8.618 5.879 1.00 0.00 C ATOM 844 C ALA A 59 1.212 7.445 6.368 1.00 0.00 C ATOM 845 O ALA A 59 1.448 6.494 5.649 1.00 0.00 O ATOM 846 CB ALA A 59 0.320 9.722 6.934 1.00 0.00 C ATOM 0 H ALA A 59 -1.273 7.250 6.027 1.00 0.00 H new ATOM 0 HA ALA A 59 0.808 9.014 4.966 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.332 10.072 7.136 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.284 10.552 6.568 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.119 9.331 7.852 1.00 0.00 H new ATOM 852 N ASP A 60 1.649 7.489 7.601 1.00 0.00 N ATOM 853 CA ASP A 60 2.446 6.365 8.147 1.00 0.00 C ATOM 854 C ASP A 60 1.487 5.459 8.903 1.00 0.00 C ATOM 855 O ASP A 60 1.826 4.843 9.894 1.00 0.00 O ATOM 856 CB ASP A 60 3.521 6.901 9.096 1.00 0.00 C ATOM 857 CG ASP A 60 4.435 5.755 9.533 1.00 0.00 C ATOM 858 OD1 ASP A 60 4.129 5.125 10.533 1.00 0.00 O ATOM 859 OD2 ASP A 60 5.427 5.524 8.860 1.00 0.00 O ATOM 0 H ASP A 60 1.484 8.259 8.249 1.00 0.00 H new ATOM 0 HA ASP A 60 2.944 5.817 7.347 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.105 7.677 8.600 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.055 7.361 9.967 1.00 0.00 H new ATOM 864 N LYS A 61 0.278 5.388 8.426 1.00 0.00 N ATOM 865 CA LYS A 61 -0.746 4.542 9.079 1.00 0.00 C ATOM 866 C LYS A 61 -1.039 3.342 8.180 1.00 0.00 C ATOM 867 O LYS A 61 -1.899 2.532 8.464 1.00 0.00 O ATOM 868 CB LYS A 61 -2.025 5.360 9.282 1.00 0.00 C ATOM 869 CG LYS A 61 -3.183 4.425 9.634 1.00 0.00 C ATOM 870 CD LYS A 61 -4.334 5.238 10.229 1.00 0.00 C ATOM 871 CE LYS A 61 -4.233 5.226 11.755 1.00 0.00 C ATOM 872 NZ LYS A 61 -3.868 6.588 12.239 1.00 0.00 N ATOM 0 H LYS A 61 -0.045 5.889 7.599 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.384 4.196 10.047 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.879 6.090 10.078 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -2.259 5.919 8.376 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.520 3.896 8.743 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.851 3.670 10.347 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.298 6.263 9.860 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.290 4.819 9.914 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.183 4.916 12.191 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -3.484 4.502 12.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -3.799 6.581 13.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -2.952 6.867 11.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.598 7.268 11.945 1.00 0.00 H new ATOM 886 N CYS A 62 -0.330 3.229 7.091 1.00 0.00 N ATOM 887 CA CYS A 62 -0.566 2.091 6.164 1.00 0.00 C ATOM 888 C CYS A 62 -0.441 0.773 6.932 1.00 0.00 C ATOM 889 O CYS A 62 -1.090 -0.203 6.617 1.00 0.00 O ATOM 890 CB CYS A 62 0.471 2.125 5.036 1.00 0.00 C ATOM 891 SG CYS A 62 0.350 3.678 4.097 1.00 0.00 S ATOM 0 H CYS A 62 0.403 3.877 6.804 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.567 2.171 5.739 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.473 2.024 5.453 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.317 1.278 4.368 1.00 0.00 H new ATOM 896 N ASN A 63 0.394 0.735 7.935 1.00 0.00 N ATOM 897 CA ASN A 63 0.563 -0.515 8.718 1.00 0.00 C ATOM 898 C ASN A 63 0.397 -0.212 10.208 1.00 0.00 C ATOM 899 O ASN A 63 1.361 -0.026 10.923 1.00 0.00 O ATOM 900 CB ASN A 63 1.961 -1.078 8.466 1.00 0.00 C ATOM 901 CG ASN A 63 3.004 0.010 8.730 1.00 0.00 C ATOM 902 OD1 ASN A 63 2.680 1.073 9.220 1.00 0.00 O ATOM 903 ND2 ASN A 63 4.253 -0.213 8.425 1.00 0.00 N ATOM 0 H ASN A 63 0.967 1.520 8.244 1.00 0.00 H new ATOM 0 HA ASN A 63 -0.188 -1.243 8.412 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.142 -1.935 9.115 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.042 -1.433 7.439 1.00 0.00 H new ATOM 0 HD21 ASN A 63 4.956 0.505 8.598 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.526 -1.105 8.013 1.00 0.00 H new ATOM 910 N THR A 64 -0.817 -0.163 10.683 1.00 0.00 N ATOM 911 CA THR A 64 -1.037 0.128 12.128 1.00 0.00 C ATOM 912 C THR A 64 -2.315 -0.560 12.606 1.00 0.00 C ATOM 913 O THR A 64 -3.282 -0.667 11.878 1.00 0.00 O ATOM 914 CB THR A 64 -1.159 1.632 12.331 1.00 0.00 C ATOM 915 OG1 THR A 64 -1.036 2.295 11.080 1.00 0.00 O ATOM 916 CG2 THR A 64 -0.045 2.081 13.268 1.00 0.00 C ATOM 0 H THR A 64 -1.664 -0.311 10.135 1.00 0.00 H new ATOM 0 HA THR A 64 -0.191 -0.248 12.704 1.00 0.00 H new ATOM 0 HB THR A 64 -2.130 1.877 12.762 1.00 0.00 H new ATOM 0 HG1 THR A 64 -0.091 2.336 10.823 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.115 3.157 13.427 1.00 0.00 H new ATOM 0 HG22 THR A 64 -0.144 1.566 14.224 1.00 0.00 H new ATOM 0 HG23 THR A 64 0.922 1.841 12.825 1.00 0.00 H new ATOM 924 N TYR A 65 -2.319 -1.035 13.825 1.00 0.00 N ATOM 925 CA TYR A 65 -3.516 -1.726 14.370 1.00 0.00 C ATOM 926 C TYR A 65 -4.790 -1.018 13.884 1.00 0.00 C ATOM 927 O TYR A 65 -4.809 0.191 13.769 1.00 0.00 O ATOM 928 CB TYR A 65 -3.461 -1.687 15.900 1.00 0.00 C ATOM 929 CG TYR A 65 -4.349 -2.767 16.469 1.00 0.00 C ATOM 930 CD1 TYR A 65 -3.881 -4.085 16.555 1.00 0.00 C ATOM 931 CD2 TYR A 65 -5.641 -2.452 16.910 1.00 0.00 C ATOM 932 CE1 TYR A 65 -4.705 -5.088 17.082 1.00 0.00 C ATOM 933 CE2 TYR A 65 -6.465 -3.455 17.438 1.00 0.00 C ATOM 934 CZ TYR A 65 -5.997 -4.772 17.524 1.00 0.00 C ATOM 935 OH TYR A 65 -6.809 -5.760 18.043 1.00 0.00 O ATOM 0 H TYR A 65 -1.532 -0.970 14.470 1.00 0.00 H new ATOM 0 HA TYR A 65 -3.529 -2.760 14.027 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -2.435 -1.829 16.240 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -3.784 -0.710 16.260 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -2.885 -4.328 16.215 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -6.002 -1.436 16.843 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -4.345 -6.104 17.148 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.461 -3.212 17.779 1.00 0.00 H new ATOM 0 HH TYR A 65 -7.671 -5.372 18.303 1.00 0.00 H new ATOM 945 N PRO A 66 -5.819 -1.785 13.608 1.00 0.00 N ATOM 946 CA PRO A 66 -7.099 -1.236 13.128 1.00 0.00 C ATOM 947 C PRO A 66 -7.909 -0.671 14.298 1.00 0.00 C ATOM 948 O PRO A 66 -7.623 0.442 14.709 1.00 0.00 O ATOM 949 CB PRO A 66 -7.803 -2.448 12.513 1.00 0.00 C ATOM 950 CG PRO A 66 -7.168 -3.699 13.163 1.00 0.00 C ATOM 951 CD PRO A 66 -5.810 -3.259 13.742 1.00 0.00 C ATOM 952 OXT PRO A 66 -8.803 -1.359 14.763 1.00 0.00 O ATOM 0 HA PRO A 66 -6.975 -0.417 12.419 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -8.875 -2.413 12.705 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -7.673 -2.465 11.431 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -7.812 -4.096 13.947 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -7.036 -4.492 12.427 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -5.703 -3.564 14.783 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -4.980 -3.704 13.193 1.00 0.00 H new TER 960 PRO A 66