USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 403 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 16 CYS SG : rot -145:sc= -1.09 USER MOD Set 1.2: A 22 CYS SG : rot -107:sc= -4.77! USER MOD Set 1.3: A 37 CYS SG : rot 96:sc= -1.61! USER MOD Set 1.4: A 47 CYS SG : rot 129:sc= 0.887 USER MOD Set 2.1: A 14 SER OG : rot -32:sc= 0.826 USER MOD Set 2.2: A 17 GLN : amide:sc= -0.0468 K(o=0.78,f=-3.1!) USER MOD Set 3.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 CYS SG : rot -131:sc= -0.0488 USER MOD Single : A 5 LYS NZ :NH3+ 155:sc= -0.0347 (180deg=-0.428) USER MOD Single : A 6 LYS NZ :NH3+ -124:sc= -3.06! (180deg=-4.19!) USER MOD Single : A 10 ASN : amide:sc= -4.11! C(o=-4.1!,f=-9.2!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 21 GLN : amide:sc= -0.173 K(o=-0.17,f=-1.3!) USER MOD Single : A 23 ASN : amide:sc= -5.26! C(o=-5.3!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 90:sc= -0.565! USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= -2.12! (180deg=-2.87!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot -111:sc= 0.078 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.107 K(o=-0.11,f=-0.63) USER MOD Single : A 46 GLN : amide:sc= -4.98! C(o=-5!,f=-7.7!) USER MOD Single : A 49 CYS SG : rot 116:sc= -2.37 USER MOD Single : A 52 CYS SG : rot 180:sc= -1.1! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -6.408 -5.661 13.152 1.00 1.00 N ATOM 2 CA ASP A 2 -6.174 -6.075 11.773 1.00 1.00 C ATOM 3 C ASP A 2 -7.086 -5.306 10.821 1.00 1.00 C ATOM 4 O ASP A 2 -6.754 -5.108 9.652 1.00 1.00 O ATOM 5 CB ASP A 2 -6.430 -7.576 11.627 1.00 1.00 C ATOM 6 CG ASP A 2 -5.376 -8.363 12.397 1.00 1.00 C ATOM 7 OD1 ASP A 2 -4.415 -7.754 12.837 1.00 1.00 O ATOM 8 OD2 ASP A 2 -5.546 -9.562 12.537 1.00 1.00 O ATOM 0 HA ASP A 2 -5.136 -5.858 11.519 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -7.424 -7.822 12.001 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -6.407 -7.856 10.574 1.00 1.00 H new ATOM 13 N LYS A 3 -8.236 -4.875 11.329 1.00 1.00 N ATOM 14 CA LYS A 3 -9.188 -4.130 10.514 1.00 1.00 C ATOM 15 C LYS A 3 -8.540 -2.869 9.953 1.00 1.00 C ATOM 16 O LYS A 3 -8.861 -2.434 8.846 1.00 1.00 O ATOM 17 CB LYS A 3 -10.410 -3.751 11.353 1.00 1.00 C ATOM 18 CG LYS A 3 -10.979 -5.003 12.023 1.00 1.00 C ATOM 19 CD LYS A 3 -11.514 -5.956 10.951 1.00 1.00 C ATOM 20 CE LYS A 3 -12.488 -6.947 11.590 1.00 1.00 C ATOM 21 NZ LYS A 3 -12.761 -8.060 10.638 1.00 1.00 N ATOM 0 H LYS A 3 -8.530 -5.027 12.294 1.00 1.00 H new ATOM 0 HA LYS A 3 -9.502 -4.763 9.684 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -10.132 -3.016 12.109 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -11.168 -3.287 10.722 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -10.206 -5.497 12.611 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -11.777 -4.729 12.712 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -12.016 -5.392 10.165 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -10.689 -6.492 10.481 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -12.068 -7.341 12.515 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -13.418 -6.442 11.852 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -13.423 -8.734 11.073 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -13.179 -7.677 9.766 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -11.871 -8.548 10.410 1.00 1.00 H new ATOM 35 N CYS A 4 -7.627 -2.286 10.723 1.00 1.00 N ATOM 36 CA CYS A 4 -6.941 -1.073 10.293 1.00 1.00 C ATOM 37 C CYS A 4 -6.286 -1.283 8.931 1.00 1.00 C ATOM 38 O CYS A 4 -6.190 -0.355 8.129 1.00 1.00 O ATOM 39 CB CYS A 4 -5.875 -0.685 11.318 1.00 1.00 C ATOM 40 SG CYS A 4 -6.517 -0.952 12.989 1.00 1.00 S ATOM 0 H CYS A 4 -7.347 -2.631 11.641 1.00 1.00 H new ATOM 0 HA CYS A 4 -7.676 -0.272 10.212 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.974 -1.279 11.164 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.594 0.360 11.188 1.00 1.00 H new ATOM 0 HG CYS A 4 -6.304 0.109 13.710 1.00 1.00 H new ATOM 45 N LYS A 5 -5.835 -2.509 8.680 1.00 1.00 N ATOM 46 CA LYS A 5 -5.193 -2.828 7.409 1.00 1.00 C ATOM 47 C LYS A 5 -6.213 -3.317 6.383 1.00 1.00 C ATOM 48 O LYS A 5 -7.023 -4.198 6.668 1.00 1.00 O ATOM 49 CB LYS A 5 -4.134 -3.914 7.614 1.00 1.00 C ATOM 50 CG LYS A 5 -3.125 -3.460 8.668 1.00 1.00 C ATOM 51 CD LYS A 5 -2.325 -2.271 8.133 1.00 1.00 C ATOM 52 CE LYS A 5 -1.021 -2.137 8.918 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.093 -3.239 8.533 1.00 1.00 N ATOM 0 H LYS A 5 -5.901 -3.290 9.332 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.726 -1.917 7.035 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.609 -4.843 7.928 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.623 -4.119 6.673 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -3.643 -3.180 9.585 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.453 -4.280 8.920 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.111 -2.411 7.073 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -2.911 -1.356 8.222 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.559 -1.171 8.715 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.223 -2.175 9.988 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.889 -2.943 8.708 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.305 -4.085 9.099 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.214 -3.458 7.524 1.00 1.00 H new ATOM 67 N LYS A 6 -6.154 -2.747 5.185 1.00 1.00 N ATOM 68 CA LYS A 6 -7.064 -3.138 4.114 1.00 1.00 C ATOM 69 C LYS A 6 -6.307 -3.179 2.792 1.00 1.00 C ATOM 70 O LYS A 6 -5.584 -2.244 2.451 1.00 1.00 O ATOM 71 CB LYS A 6 -8.234 -2.152 4.018 1.00 1.00 C ATOM 72 CG LYS A 6 -9.098 -2.266 5.277 1.00 1.00 C ATOM 73 CD LYS A 6 -10.425 -1.540 5.055 1.00 1.00 C ATOM 74 CE LYS A 6 -10.194 -0.030 5.108 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.505 0.322 6.381 1.00 1.00 N ATOM 0 H LYS A 6 -5.489 -2.016 4.931 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.464 -4.128 4.333 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.859 -1.134 3.912 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.832 -2.365 3.132 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.280 -3.315 5.512 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.574 -1.835 6.130 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.848 -1.820 4.091 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.146 -1.836 5.818 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.592 0.287 4.256 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -11.146 0.497 5.039 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -10.067 1.030 6.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.402 -0.531 6.967 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.565 0.713 6.170 1.00 1.00 H new ATOM 89 N VAL A 7 -6.464 -4.277 2.062 1.00 1.00 N ATOM 90 CA VAL A 7 -5.787 -4.435 0.779 1.00 1.00 C ATOM 91 C VAL A 7 -6.510 -3.675 -0.331 1.00 1.00 C ATOM 92 O VAL A 7 -7.723 -3.795 -0.495 1.00 1.00 O ATOM 93 CB VAL A 7 -5.711 -5.917 0.413 1.00 1.00 C ATOM 94 CG1 VAL A 7 -4.827 -6.095 -0.823 1.00 1.00 C ATOM 95 CG2 VAL A 7 -5.113 -6.700 1.584 1.00 1.00 C ATOM 0 H VAL A 7 -7.050 -5.067 2.333 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.783 -4.023 0.878 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.713 -6.289 0.198 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.774 -7.152 -1.083 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.252 -5.537 -1.658 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -3.825 -5.723 -0.610 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -5.058 -7.757 1.325 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -4.112 -6.326 1.798 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -5.743 -6.575 2.465 1.00 1.00 H new ATOM 105 N TYR A 8 -5.746 -2.901 -1.097 1.00 1.00 N ATOM 106 CA TYR A 8 -6.315 -2.118 -2.188 1.00 1.00 C ATOM 107 C TYR A 8 -5.784 -2.613 -3.528 1.00 1.00 C ATOM 108 O TYR A 8 -4.884 -2.007 -4.113 1.00 1.00 O ATOM 109 CB TYR A 8 -5.967 -0.638 -2.012 1.00 1.00 C ATOM 110 CG TYR A 8 -7.072 0.047 -1.242 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.154 0.615 -1.924 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.014 0.114 0.156 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.178 1.249 -1.211 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.038 0.748 0.870 1.00 1.00 C ATOM 115 CZ TYR A 8 -9.119 1.315 0.187 1.00 1.00 C ATOM 116 OH TYR A 8 -10.129 1.939 0.891 1.00 1.00 O ATOM 0 H TYR A 8 -4.737 -2.800 -0.983 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.398 -2.236 -2.170 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -5.021 -0.536 -1.481 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.839 -0.165 -2.985 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.199 0.564 -3.002 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -6.179 -0.324 0.683 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.013 1.687 -1.738 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.993 0.799 1.948 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.934 1.895 1.850 1.00 1.00 H new ATOM 126 N GLU A 9 -6.343 -3.719 -4.009 1.00 1.00 N ATOM 127 CA GLU A 9 -5.942 -4.268 -5.299 1.00 1.00 C ATOM 128 C GLU A 9 -6.255 -3.284 -6.417 1.00 1.00 C ATOM 129 O GLU A 9 -6.905 -2.263 -6.195 1.00 1.00 O ATOM 130 CB GLU A 9 -6.669 -5.589 -5.554 1.00 1.00 C ATOM 131 CG GLU A 9 -6.337 -6.575 -4.434 1.00 1.00 C ATOM 132 CD GLU A 9 -4.854 -6.927 -4.471 1.00 1.00 C ATOM 133 OE1 GLU A 9 -4.239 -6.710 -5.502 1.00 1.00 O ATOM 134 OE2 GLU A 9 -4.354 -7.408 -3.467 1.00 1.00 O ATOM 0 H GLU A 9 -7.070 -4.249 -3.529 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.867 -4.447 -5.280 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.745 -5.422 -5.599 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.370 -6.002 -6.517 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.592 -6.140 -3.468 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -6.936 -7.479 -4.544 1.00 1.00 H new ATOM 141 N ASN A 10 -5.795 -3.603 -7.620 1.00 1.00 N ATOM 142 CA ASN A 10 -6.022 -2.731 -8.762 1.00 1.00 C ATOM 143 C ASN A 10 -5.094 -1.529 -8.688 1.00 1.00 C ATOM 144 O ASN A 10 -5.252 -0.567 -9.441 1.00 1.00 O ATOM 145 CB ASN A 10 -7.478 -2.257 -8.785 1.00 1.00 C ATOM 146 CG ASN A 10 -8.398 -3.374 -8.308 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.951 -4.500 -8.093 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.667 -3.127 -8.127 1.00 1.00 N ATOM 0 H ASN A 10 -5.268 -4.451 -7.828 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.816 -3.289 -9.675 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.594 -1.382 -8.146 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.754 -1.954 -9.795 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -10.290 -3.868 -7.807 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -10.035 -2.193 -8.306 1.00 1.00 H new ATOM 155 N TYR A 11 -4.129 -1.580 -7.770 1.00 1.00 N ATOM 156 CA TYR A 11 -3.184 -0.476 -7.641 1.00 1.00 C ATOM 157 C TYR A 11 -1.761 -0.942 -7.314 1.00 1.00 C ATOM 158 O TYR A 11 -0.996 -0.204 -6.695 1.00 1.00 O ATOM 159 CB TYR A 11 -3.667 0.490 -6.555 1.00 1.00 C ATOM 160 CG TYR A 11 -4.790 1.341 -7.103 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.117 0.912 -6.983 1.00 1.00 C ATOM 162 CD2 TYR A 11 -4.503 2.561 -7.731 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.157 1.701 -7.490 1.00 1.00 C ATOM 164 CE2 TYR A 11 -5.544 3.350 -8.237 1.00 1.00 C ATOM 165 CZ TYR A 11 -6.871 2.920 -8.117 1.00 1.00 C ATOM 166 OH TYR A 11 -7.896 3.697 -8.616 1.00 1.00 O ATOM 0 H TYR A 11 -3.984 -2.353 -7.121 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.144 0.023 -8.609 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.010 -0.067 -5.684 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.844 1.124 -6.224 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.339 -0.028 -6.499 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.479 2.893 -7.825 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.181 1.369 -7.397 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.323 4.290 -8.720 1.00 1.00 H new ATOM 0 HH TYR A 11 -7.524 4.510 -9.018 1.00 1.00 H new ATOM 176 N PRO A 12 -1.379 -2.121 -7.731 1.00 1.00 N ATOM 177 CA PRO A 12 -0.003 -2.648 -7.540 1.00 1.00 C ATOM 178 C PRO A 12 0.886 -2.188 -8.690 1.00 1.00 C ATOM 179 O PRO A 12 0.626 -2.518 -9.848 1.00 1.00 O ATOM 180 CB PRO A 12 -0.194 -4.177 -7.558 1.00 1.00 C ATOM 181 CG PRO A 12 -1.664 -4.409 -7.781 1.00 1.00 C ATOM 182 CD PRO A 12 -2.198 -3.142 -8.454 1.00 1.00 C ATOM 0 HA PRO A 12 0.476 -2.304 -6.623 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.398 -4.635 -8.351 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.133 -4.622 -6.618 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.829 -5.283 -8.410 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -2.177 -4.594 -6.837 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.025 -3.134 -9.530 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.269 -3.005 -8.302 1.00 1.00 H new ATOM 190 N VAL A 13 1.914 -1.406 -8.382 1.00 1.00 N ATOM 191 CA VAL A 13 2.787 -0.877 -9.427 1.00 1.00 C ATOM 192 C VAL A 13 4.256 -0.999 -9.042 1.00 1.00 C ATOM 193 O VAL A 13 4.617 -0.852 -7.874 1.00 1.00 O ATOM 194 CB VAL A 13 2.460 0.597 -9.664 1.00 1.00 C ATOM 195 CG1 VAL A 13 3.120 1.072 -10.958 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.945 0.775 -9.766 1.00 1.00 C ATOM 0 H VAL A 13 2.163 -1.127 -7.433 1.00 1.00 H new ATOM 0 HA VAL A 13 2.617 -1.459 -10.333 1.00 1.00 H new ATOM 0 HB VAL A 13 2.839 1.188 -8.830 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.884 2.123 -11.122 1.00 1.00 H new ATOM 0 HG12 VAL A 13 4.200 0.951 -10.881 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.747 0.481 -11.795 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.713 1.826 -9.935 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.564 0.181 -10.597 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.477 0.444 -8.839 1.00 1.00 H new ATOM 206 N SER A 14 5.104 -1.247 -10.036 1.00 1.00 N ATOM 207 CA SER A 14 6.534 -1.346 -9.788 1.00 1.00 C ATOM 208 C SER A 14 6.997 -0.110 -9.027 1.00 1.00 C ATOM 209 O SER A 14 7.891 -0.179 -8.183 1.00 1.00 O ATOM 210 CB SER A 14 7.291 -1.456 -11.111 1.00 1.00 C ATOM 211 OG SER A 14 8.667 -1.698 -10.850 1.00 1.00 O ATOM 0 H SER A 14 4.828 -1.381 -11.009 1.00 1.00 H new ATOM 0 HA SER A 14 6.737 -2.238 -9.195 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.876 -2.264 -11.714 1.00 1.00 H new ATOM 0 HB3 SER A 14 7.175 -0.538 -11.686 1.00 1.00 H new ATOM 0 HG SER A 14 8.923 -1.261 -10.011 1.00 1.00 H new ATOM 217 N LYS A 15 6.365 1.023 -9.330 1.00 1.00 N ATOM 218 CA LYS A 15 6.689 2.275 -8.657 1.00 1.00 C ATOM 219 C LYS A 15 6.486 2.126 -7.154 1.00 1.00 C ATOM 220 O LYS A 15 7.134 2.806 -6.358 1.00 1.00 O ATOM 221 CB LYS A 15 5.793 3.402 -9.183 1.00 1.00 C ATOM 222 CG LYS A 15 6.077 3.634 -10.669 1.00 1.00 C ATOM 223 CD LYS A 15 5.274 4.840 -11.161 1.00 1.00 C ATOM 224 CE LYS A 15 5.457 4.997 -12.672 1.00 1.00 C ATOM 225 NZ LYS A 15 4.635 6.143 -13.157 1.00 1.00 N ATOM 0 H LYS A 15 5.630 1.098 -10.033 1.00 1.00 H new ATOM 0 HA LYS A 15 7.732 2.521 -8.858 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.744 3.143 -9.039 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.975 4.318 -8.620 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.142 3.806 -10.824 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.810 2.747 -11.244 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.218 4.708 -10.924 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.605 5.743 -10.649 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.508 5.165 -12.906 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.159 4.081 -13.182 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.760 6.249 -14.184 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 3.632 5.965 -12.946 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 4.939 7.015 -12.679 1.00 1.00 H new ATOM 239 N CYS A 16 5.584 1.227 -6.772 1.00 1.00 N ATOM 240 CA CYS A 16 5.311 0.988 -5.361 1.00 1.00 C ATOM 241 C CYS A 16 6.553 0.438 -4.670 1.00 1.00 C ATOM 242 O CYS A 16 6.738 0.621 -3.468 1.00 1.00 O ATOM 243 CB CYS A 16 4.150 0.001 -5.212 1.00 1.00 C ATOM 244 SG CYS A 16 2.756 0.557 -6.224 1.00 1.00 S ATOM 0 H CYS A 16 5.034 0.657 -7.415 1.00 1.00 H new ATOM 0 HA CYS A 16 5.037 1.933 -4.892 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.464 -0.996 -5.521 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.850 -0.069 -4.167 1.00 1.00 H new ATOM 0 HG CYS A 16 1.640 0.265 -5.624 1.00 1.00 H new ATOM 249 N GLN A 17 7.407 -0.230 -5.441 1.00 1.00 N ATOM 250 CA GLN A 17 8.638 -0.781 -4.891 1.00 1.00 C ATOM 251 C GLN A 17 9.297 0.237 -3.969 1.00 1.00 C ATOM 252 O GLN A 17 10.164 -0.103 -3.165 1.00 1.00 O ATOM 253 CB GLN A 17 9.598 -1.151 -6.025 1.00 1.00 C ATOM 254 CG GLN A 17 10.184 0.125 -6.631 1.00 1.00 C ATOM 255 CD GLN A 17 10.787 -0.175 -8.000 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.217 -0.945 -8.775 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.911 0.391 -8.345 1.00 1.00 N ATOM 0 H GLN A 17 7.270 -0.401 -6.437 1.00 1.00 H new ATOM 0 HA GLN A 17 8.399 -1.678 -4.319 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.398 -1.787 -5.646 1.00 1.00 H new ATOM 0 HB3 GLN A 17 9.072 -1.722 -6.790 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.406 0.883 -6.726 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.948 0.533 -5.970 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.380 1.028 -7.701 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.321 0.197 -9.259 1.00 1.00 H new ATOM 266 N LEU A 18 8.872 1.491 -4.094 1.00 1.00 N ATOM 267 CA LEU A 18 9.411 2.561 -3.261 1.00 1.00 C ATOM 268 C LEU A 18 8.460 2.864 -2.109 1.00 1.00 C ATOM 269 O LEU A 18 7.441 3.530 -2.295 1.00 1.00 O ATOM 270 CB LEU A 18 9.617 3.828 -4.098 1.00 1.00 C ATOM 271 CG LEU A 18 10.895 3.694 -4.927 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.783 4.564 -6.181 1.00 1.00 C ATOM 273 CD2 LEU A 18 12.092 4.157 -4.094 1.00 1.00 C ATOM 0 H LEU A 18 8.160 1.790 -4.760 1.00 1.00 H new ATOM 0 HA LEU A 18 10.370 2.235 -2.858 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.761 3.986 -4.754 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.684 4.699 -3.447 1.00 1.00 H new ATOM 0 HG LEU A 18 11.033 2.652 -5.217 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.694 4.469 -6.772 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.929 4.238 -6.775 1.00 1.00 H new ATOM 0 HD13 LEU A 18 10.646 5.606 -5.890 1.00 1.00 H new ATOM 0 HD21 LEU A 18 13.004 4.062 -4.683 1.00 1.00 H new ATOM 0 HD22 LEU A 18 11.953 5.199 -3.805 1.00 1.00 H new ATOM 0 HD23 LEU A 18 12.173 3.540 -3.199 1.00 1.00 H new ATOM 285 N ALA A 19 8.794 2.370 -0.923 1.00 1.00 N ATOM 286 CA ALA A 19 7.959 2.600 0.250 1.00 1.00 C ATOM 287 C ALA A 19 7.530 4.061 0.320 1.00 1.00 C ATOM 288 O ALA A 19 6.604 4.412 1.051 1.00 1.00 O ATOM 289 CB ALA A 19 8.725 2.225 1.520 1.00 1.00 C ATOM 0 H ALA A 19 9.630 1.812 -0.748 1.00 1.00 H new ATOM 0 HA ALA A 19 7.069 1.976 0.170 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.093 2.400 2.391 1.00 1.00 H new ATOM 0 HB2 ALA A 19 9.003 1.172 1.479 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.625 2.835 1.596 1.00 1.00 H new ATOM 295 N ASN A 20 8.204 4.907 -0.453 1.00 1.00 N ATOM 296 CA ASN A 20 7.879 6.329 -0.470 1.00 1.00 C ATOM 297 C ASN A 20 6.688 6.578 -1.387 1.00 1.00 C ATOM 298 O ASN A 20 5.746 7.282 -1.024 1.00 1.00 O ATOM 299 CB ASN A 20 9.086 7.136 -0.955 1.00 1.00 C ATOM 300 CG ASN A 20 10.234 7.003 0.040 1.00 1.00 C ATOM 301 OD1 ASN A 20 10.017 7.043 1.250 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.452 6.846 -0.402 1.00 1.00 N ATOM 0 H ASN A 20 8.970 4.637 -1.069 1.00 1.00 H new ATOM 0 HA ASN A 20 7.623 6.646 0.541 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.401 6.781 -1.936 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.811 8.185 -1.068 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.226 6.756 0.256 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.630 6.813 -1.406 1.00 1.00 H new ATOM 309 N GLN A 21 6.734 5.985 -2.575 1.00 1.00 N ATOM 310 CA GLN A 21 5.648 6.130 -3.536 1.00 1.00 C ATOM 311 C GLN A 21 4.357 5.545 -2.970 1.00 1.00 C ATOM 312 O GLN A 21 3.273 6.093 -3.169 1.00 1.00 O ATOM 313 CB GLN A 21 6.006 5.403 -4.835 1.00 1.00 C ATOM 314 CG GLN A 21 7.217 6.076 -5.485 1.00 1.00 C ATOM 315 CD GLN A 21 6.822 7.446 -6.024 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.658 7.672 -6.353 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.728 8.378 -6.133 1.00 1.00 N ATOM 0 H GLN A 21 7.508 5.402 -2.894 1.00 1.00 H new ATOM 0 HA GLN A 21 5.501 7.191 -3.737 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.227 4.356 -4.628 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.157 5.421 -5.519 1.00 1.00 H new ATOM 0 HG2 GLN A 21 8.021 6.180 -4.756 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.599 5.454 -6.294 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.692 8.187 -5.859 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.473 9.298 -6.492 1.00 1.00 H new ATOM 326 N CYS A 22 4.488 4.421 -2.274 1.00 1.00 N ATOM 327 CA CYS A 22 3.332 3.733 -1.706 1.00 1.00 C ATOM 328 C CYS A 22 2.515 4.653 -0.802 1.00 1.00 C ATOM 329 O CYS A 22 1.322 4.858 -1.027 1.00 1.00 O ATOM 330 CB CYS A 22 3.798 2.525 -0.895 1.00 1.00 C ATOM 331 SG CYS A 22 4.681 1.378 -1.982 1.00 1.00 S ATOM 0 H CYS A 22 5.382 3.966 -2.089 1.00 1.00 H new ATOM 0 HA CYS A 22 2.699 3.414 -2.534 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.449 2.847 -0.082 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.942 2.026 -0.440 1.00 1.00 H new ATOM 0 HG CYS A 22 3.940 0.333 -2.203 1.00 1.00 H new ATOM 336 N ASN A 23 3.156 5.186 0.232 1.00 1.00 N ATOM 337 CA ASN A 23 2.459 6.031 1.198 1.00 1.00 C ATOM 338 C ASN A 23 2.002 7.346 0.568 1.00 1.00 C ATOM 339 O ASN A 23 0.884 7.802 0.815 1.00 1.00 O ATOM 340 CB ASN A 23 3.372 6.322 2.390 1.00 1.00 C ATOM 341 CG ASN A 23 4.388 7.399 2.027 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.983 7.356 0.950 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.627 8.367 2.869 1.00 1.00 N ATOM 0 H ASN A 23 4.149 5.051 0.423 1.00 1.00 H new ATOM 0 HA ASN A 23 1.574 5.492 1.534 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.776 6.647 3.243 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.889 5.411 2.692 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.308 9.090 2.635 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.133 8.401 3.761 1.00 1.00 H new ATOM 350 N TYR A 24 2.864 7.954 -0.237 1.00 1.00 N ATOM 351 CA TYR A 24 2.520 9.212 -0.893 1.00 1.00 C ATOM 352 C TYR A 24 1.389 9.009 -1.898 1.00 1.00 C ATOM 353 O TYR A 24 0.381 9.714 -1.864 1.00 1.00 O ATOM 354 CB TYR A 24 3.742 9.775 -1.615 1.00 1.00 C ATOM 355 CG TYR A 24 4.449 10.760 -0.714 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.091 12.113 -0.740 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.463 10.320 0.146 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.745 13.027 0.095 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.117 11.235 0.981 1.00 1.00 C ATOM 360 CZ TYR A 24 5.759 12.587 0.956 1.00 1.00 C ATOM 361 OH TYR A 24 6.403 13.487 1.779 1.00 1.00 O ATOM 0 H TYR A 24 3.797 7.602 -0.451 1.00 1.00 H new ATOM 0 HA TYR A 24 2.189 9.914 -0.128 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.419 8.967 -1.891 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.438 10.265 -2.540 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.310 12.452 -1.404 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.740 9.276 0.165 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.468 14.071 0.075 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.899 10.896 1.645 1.00 1.00 H new ATOM 0 HH TYR A 24 7.078 13.018 2.312 1.00 1.00 H new ATOM 371 N ASP A 25 1.568 8.043 -2.792 1.00 1.00 N ATOM 372 CA ASP A 25 0.561 7.760 -3.811 1.00 1.00 C ATOM 373 C ASP A 25 -0.752 7.309 -3.174 1.00 1.00 C ATOM 374 O ASP A 25 -1.826 7.767 -3.563 1.00 1.00 O ATOM 375 CB ASP A 25 1.071 6.669 -4.752 1.00 1.00 C ATOM 376 CG ASP A 25 2.362 7.121 -5.423 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.670 8.299 -5.340 1.00 1.00 O ATOM 378 OD2 ASP A 25 3.025 6.283 -6.011 1.00 1.00 O ATOM 0 H ASP A 25 2.394 7.446 -2.833 1.00 1.00 H new ATOM 0 HA ASP A 25 0.377 8.676 -4.372 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.244 5.748 -4.195 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.317 6.447 -5.507 1.00 1.00 H new ATOM 383 N CYS A 26 -0.661 6.413 -2.199 1.00 1.00 N ATOM 384 CA CYS A 26 -1.854 5.921 -1.521 1.00 1.00 C ATOM 385 C CYS A 26 -2.627 7.081 -0.899 1.00 1.00 C ATOM 386 O CYS A 26 -3.850 7.156 -1.012 1.00 1.00 O ATOM 387 CB CYS A 26 -1.462 4.915 -0.437 1.00 1.00 C ATOM 388 SG CYS A 26 -0.906 3.377 -1.215 1.00 1.00 S ATOM 0 H CYS A 26 0.216 6.016 -1.863 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.493 5.426 -2.253 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.669 5.327 0.187 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.312 4.718 0.216 1.00 1.00 H new ATOM 0 HG CYS A 26 0.375 3.437 -1.428 1.00 1.00 H new ATOM 393 N LYS A 27 -1.904 7.987 -0.251 1.00 1.00 N ATOM 394 CA LYS A 27 -2.533 9.151 0.360 1.00 1.00 C ATOM 395 C LYS A 27 -3.336 9.916 -0.686 1.00 1.00 C ATOM 396 O LYS A 27 -4.450 10.371 -0.423 1.00 1.00 O ATOM 397 CB LYS A 27 -1.461 10.066 0.960 1.00 1.00 C ATOM 398 CG LYS A 27 -0.991 9.494 2.299 1.00 1.00 C ATOM 399 CD LYS A 27 0.356 10.115 2.677 1.00 1.00 C ATOM 400 CE LYS A 27 0.190 11.625 2.858 1.00 1.00 C ATOM 401 NZ LYS A 27 1.389 12.176 3.551 1.00 1.00 N ATOM 0 H LYS A 27 -0.892 7.939 -0.136 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.204 8.818 1.152 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.618 10.154 0.274 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.863 11.069 1.102 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.729 9.701 3.074 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.897 8.410 2.230 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.729 9.667 3.598 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.093 9.910 1.901 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.063 12.107 1.888 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.708 11.836 3.438 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.277 13.203 3.675 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.490 11.724 4.482 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.238 11.986 2.980 1.00 1.00 H new ATOM 415 N LEU A 28 -2.755 10.055 -1.872 1.00 1.00 N ATOM 416 CA LEU A 28 -3.411 10.761 -2.968 1.00 1.00 C ATOM 417 C LEU A 28 -4.579 9.953 -3.524 1.00 1.00 C ATOM 418 O LEU A 28 -5.600 10.513 -3.920 1.00 1.00 O ATOM 419 CB LEU A 28 -2.408 11.010 -4.097 1.00 1.00 C ATOM 420 CG LEU A 28 -1.276 11.907 -3.590 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.189 12.008 -4.662 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.825 13.305 -3.292 1.00 1.00 C ATOM 0 H LEU A 28 -1.831 9.688 -2.100 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.788 11.706 -2.578 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.003 10.063 -4.453 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.908 11.481 -4.943 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.855 11.480 -2.680 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.618 12.646 -4.303 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.203 11.014 -4.877 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.613 12.436 -5.571 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.019 13.943 -2.931 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.246 13.732 -4.202 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.602 13.236 -2.530 1.00 1.00 H new ATOM 434 N ASP A 29 -4.406 8.636 -3.586 1.00 1.00 N ATOM 435 CA ASP A 29 -5.434 7.766 -4.151 1.00 1.00 C ATOM 436 C ASP A 29 -6.320 7.118 -3.088 1.00 1.00 C ATOM 437 O ASP A 29 -7.537 7.307 -3.090 1.00 1.00 O ATOM 438 CB ASP A 29 -4.765 6.661 -4.969 1.00 1.00 C ATOM 439 CG ASP A 29 -4.068 7.256 -6.187 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.357 8.396 -6.511 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.255 6.563 -6.776 1.00 1.00 O ATOM 0 H ASP A 29 -3.572 8.151 -3.255 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.073 8.393 -4.774 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.042 6.128 -4.351 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.510 5.932 -5.287 1.00 1.00 H new ATOM 446 N LYS A 30 -5.723 6.313 -2.218 1.00 1.00 N ATOM 447 CA LYS A 30 -6.500 5.590 -1.213 1.00 1.00 C ATOM 448 C LYS A 30 -6.591 6.334 0.118 1.00 1.00 C ATOM 449 O LYS A 30 -7.166 5.823 1.079 1.00 1.00 O ATOM 450 CB LYS A 30 -5.875 4.213 -0.996 1.00 1.00 C ATOM 451 CG LYS A 30 -5.537 3.600 -2.357 1.00 1.00 C ATOM 452 CD LYS A 30 -6.779 3.621 -3.252 1.00 1.00 C ATOM 453 CE LYS A 30 -6.555 2.702 -4.454 1.00 1.00 C ATOM 454 NZ LYS A 30 -5.294 3.089 -5.148 1.00 1.00 N ATOM 0 H LYS A 30 -4.718 6.144 -2.185 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.519 5.497 -1.590 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.975 4.300 -0.388 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -6.565 3.567 -0.453 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -4.728 4.158 -2.828 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.186 2.576 -2.229 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -7.653 3.294 -2.688 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -6.980 4.638 -3.590 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.498 1.664 -4.126 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.398 2.773 -5.142 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -5.243 2.609 -6.069 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -5.280 4.119 -5.293 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -4.478 2.810 -4.567 1.00 1.00 H new ATOM 468 N HIS A 31 -6.047 7.541 0.170 1.00 1.00 N ATOM 469 CA HIS A 31 -6.116 8.340 1.390 1.00 1.00 C ATOM 470 C HIS A 31 -5.530 7.584 2.582 1.00 1.00 C ATOM 471 O HIS A 31 -5.823 7.907 3.734 1.00 1.00 O ATOM 472 CB HIS A 31 -7.574 8.696 1.683 1.00 1.00 C ATOM 473 CG HIS A 31 -8.193 9.324 0.463 1.00 1.00 C ATOM 474 ND1 HIS A 31 -9.244 8.732 -0.222 1.00 1.00 N ATOM 475 CD2 HIS A 31 -7.921 10.493 -0.207 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.562 9.538 -1.252 1.00 1.00 C ATOM 477 NE2 HIS A 31 -8.786 10.625 -1.289 1.00 1.00 N ATOM 0 H HIS A 31 -5.558 7.987 -0.606 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.530 9.247 1.238 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.128 7.801 1.965 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.629 9.384 2.527 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.153 11.201 0.065 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.349 9.331 -1.962 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -8.820 11.388 -1.965 1.00 1.00 H new ATOM 485 N ALA A 32 -4.696 6.588 2.304 1.00 1.00 N ATOM 486 CA ALA A 32 -4.061 5.824 3.372 1.00 1.00 C ATOM 487 C ALA A 32 -3.139 6.730 4.178 1.00 1.00 C ATOM 488 O ALA A 32 -2.597 7.699 3.648 1.00 1.00 O ATOM 489 CB ALA A 32 -3.258 4.662 2.784 1.00 1.00 C ATOM 0 H ALA A 32 -4.446 6.293 1.360 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.835 5.424 4.027 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.789 4.099 3.591 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.924 4.006 2.224 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.488 5.052 2.118 1.00 1.00 H new ATOM 495 N ARG A 33 -2.965 6.418 5.459 1.00 1.00 N ATOM 496 CA ARG A 33 -2.118 7.239 6.318 1.00 1.00 C ATOM 497 C ARG A 33 -0.640 7.049 5.990 1.00 1.00 C ATOM 498 O ARG A 33 0.111 8.019 5.886 1.00 1.00 O ATOM 499 CB ARG A 33 -2.349 6.879 7.786 1.00 1.00 C ATOM 500 CG ARG A 33 -3.802 7.183 8.160 1.00 1.00 C ATOM 501 CD ARG A 33 -3.945 7.193 9.682 1.00 1.00 C ATOM 502 NE ARG A 33 -5.336 6.971 10.061 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.271 7.882 9.806 1.00 1.00 C ATOM 504 NH1 ARG A 33 -5.950 8.997 9.209 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.509 7.660 10.153 1.00 1.00 N ATOM 0 H ARG A 33 -3.392 5.615 5.920 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.386 8.281 6.141 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.132 5.824 7.952 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.671 7.448 8.423 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.100 8.148 7.750 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.465 6.434 7.727 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.314 6.419 10.118 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.600 8.147 10.080 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.596 6.103 10.529 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.982 9.170 8.938 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.667 9.696 9.013 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.759 6.788 10.620 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.226 8.358 9.958 1.00 1.00 H new ATOM 519 N SER A 34 -0.226 5.796 5.846 1.00 1.00 N ATOM 520 CA SER A 34 1.174 5.497 5.566 1.00 1.00 C ATOM 521 C SER A 34 1.324 4.553 4.374 1.00 1.00 C ATOM 522 O SER A 34 2.440 4.214 3.979 1.00 1.00 O ATOM 523 CB SER A 34 1.810 4.860 6.797 1.00 1.00 C ATOM 524 OG SER A 34 2.841 3.971 6.389 1.00 1.00 O ATOM 0 H SER A 34 -0.832 4.978 5.917 1.00 1.00 H new ATOM 0 HA SER A 34 1.675 6.433 5.319 1.00 1.00 H new ATOM 0 HB2 SER A 34 2.217 5.632 7.450 1.00 1.00 H new ATOM 0 HB3 SER A 34 1.057 4.321 7.372 1.00 1.00 H new ATOM 0 HG SER A 34 2.566 3.047 6.568 1.00 1.00 H new ATOM 530 N GLY A 35 0.203 4.129 3.804 1.00 1.00 N ATOM 531 CA GLY A 35 0.240 3.229 2.657 1.00 1.00 C ATOM 532 C GLY A 35 1.492 2.356 2.688 1.00 1.00 C ATOM 533 O GLY A 35 2.594 2.826 2.406 1.00 1.00 O ATOM 0 H GLY A 35 -0.734 4.390 4.112 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.648 2.597 2.657 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.219 3.809 1.734 1.00 1.00 H new ATOM 537 N GLU A 36 1.314 1.082 3.024 1.00 1.00 N ATOM 538 CA GLU A 36 2.438 0.153 3.091 1.00 1.00 C ATOM 539 C GLU A 36 2.263 -0.953 2.056 1.00 1.00 C ATOM 540 O GLU A 36 1.184 -1.531 1.928 1.00 1.00 O ATOM 541 CB GLU A 36 2.539 -0.456 4.492 1.00 1.00 C ATOM 542 CG GLU A 36 2.568 0.664 5.536 1.00 1.00 C ATOM 543 CD GLU A 36 1.180 1.278 5.681 1.00 1.00 C ATOM 544 OE1 GLU A 36 0.213 0.558 5.494 1.00 1.00 O ATOM 545 OE2 GLU A 36 1.105 2.459 5.979 1.00 1.00 O ATOM 0 H GLU A 36 0.409 0.671 3.253 1.00 1.00 H new ATOM 0 HA GLU A 36 3.357 0.699 2.877 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.691 -1.116 4.675 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.440 -1.065 4.571 1.00 1.00 H new ATOM 0 HG2 GLU A 36 2.902 0.269 6.496 1.00 1.00 H new ATOM 0 HG3 GLU A 36 3.284 1.430 5.240 1.00 1.00 H new ATOM 552 N CYS A 37 3.328 -1.233 1.311 1.00 1.00 N ATOM 553 CA CYS A 37 3.280 -2.268 0.283 1.00 1.00 C ATOM 554 C CYS A 37 4.056 -3.513 0.708 1.00 1.00 C ATOM 555 O CYS A 37 5.130 -3.416 1.303 1.00 1.00 O ATOM 556 CB CYS A 37 3.869 -1.725 -1.017 1.00 1.00 C ATOM 557 SG CYS A 37 2.599 -0.809 -1.922 1.00 1.00 S ATOM 0 H CYS A 37 4.228 -0.762 1.398 1.00 1.00 H new ATOM 0 HA CYS A 37 2.237 -2.549 0.135 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.716 -1.074 -0.800 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.245 -2.545 -1.628 1.00 1.00 H new ATOM 0 HG CYS A 37 2.705 0.459 -1.654 1.00 1.00 H new ATOM 562 N PHE A 38 3.507 -4.681 0.385 1.00 1.00 N ATOM 563 CA PHE A 38 4.151 -5.942 0.731 1.00 1.00 C ATOM 564 C PHE A 38 4.303 -6.815 -0.508 1.00 1.00 C ATOM 565 O PHE A 38 3.626 -6.604 -1.515 1.00 1.00 O ATOM 566 CB PHE A 38 3.326 -6.688 1.782 1.00 1.00 C ATOM 567 CG PHE A 38 3.227 -5.852 3.035 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.216 -4.894 3.156 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.148 -6.036 4.073 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.125 -4.117 4.318 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.057 -5.261 5.234 1.00 1.00 C ATOM 572 CZ PHE A 38 3.045 -4.301 5.356 1.00 1.00 C ATOM 0 H PHE A 38 2.622 -4.779 -0.113 1.00 1.00 H new ATOM 0 HA PHE A 38 5.138 -5.723 1.139 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.330 -6.899 1.394 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.790 -7.648 2.009 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.506 -4.753 2.354 1.00 1.00 H new ATOM 0 HD2 PHE A 38 4.929 -6.776 3.978 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.345 -3.376 4.413 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.767 -5.403 6.036 1.00 1.00 H new ATOM 0 HZ PHE A 38 2.975 -3.702 6.252 1.00 1.00 H new ATOM 582 N TYR A 39 5.193 -7.797 -0.431 1.00 1.00 N ATOM 583 CA TYR A 39 5.422 -8.698 -1.555 1.00 1.00 C ATOM 584 C TYR A 39 4.613 -9.979 -1.383 1.00 1.00 C ATOM 585 O TYR A 39 4.738 -10.671 -0.373 1.00 1.00 O ATOM 586 CB TYR A 39 6.910 -9.041 -1.659 1.00 1.00 C ATOM 587 CG TYR A 39 7.724 -7.771 -1.597 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.891 -7.104 -0.378 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.312 -7.261 -2.761 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.647 -5.927 -0.322 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.068 -6.084 -2.705 1.00 1.00 C ATOM 592 CZ TYR A 39 9.235 -5.417 -1.486 1.00 1.00 C ATOM 593 OH TYR A 39 9.980 -4.256 -1.430 1.00 1.00 O ATOM 0 H TYR A 39 5.765 -7.989 0.392 1.00 1.00 H new ATOM 0 HA TYR A 39 5.103 -8.197 -2.469 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.198 -9.710 -0.848 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.108 -9.568 -2.592 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.437 -7.497 0.519 1.00 1.00 H new ATOM 0 HD2 TYR A 39 8.182 -7.775 -3.702 1.00 1.00 H new ATOM 0 HE1 TYR A 39 8.777 -5.413 0.619 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.522 -5.691 -3.602 1.00 1.00 H new ATOM 0 HH TYR A 39 10.318 -4.041 -2.324 1.00 1.00 H new ATOM 603 N ASP A 40 3.784 -10.289 -2.374 1.00 1.00 N ATOM 604 CA ASP A 40 2.963 -11.493 -2.323 1.00 1.00 C ATOM 605 C ASP A 40 3.641 -12.635 -3.074 1.00 1.00 C ATOM 606 O ASP A 40 4.761 -12.490 -3.564 1.00 1.00 O ATOM 607 CB ASP A 40 1.592 -11.218 -2.941 1.00 1.00 C ATOM 608 CG ASP A 40 0.717 -10.459 -1.950 1.00 1.00 C ATOM 609 OD1 ASP A 40 1.265 -9.709 -1.159 1.00 1.00 O ATOM 610 OD2 ASP A 40 -0.489 -10.638 -1.996 1.00 1.00 O ATOM 0 H ASP A 40 3.663 -9.727 -3.217 1.00 1.00 H new ATOM 0 HA ASP A 40 2.839 -11.781 -1.279 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.706 -10.638 -3.857 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.113 -12.157 -3.217 1.00 1.00 H new ATOM 615 N GLU A 41 2.954 -13.770 -3.160 1.00 1.00 N ATOM 616 CA GLU A 41 3.500 -14.931 -3.854 1.00 1.00 C ATOM 617 C GLU A 41 3.696 -14.626 -5.335 1.00 1.00 C ATOM 618 O GLU A 41 4.579 -15.186 -5.982 1.00 1.00 O ATOM 619 CB GLU A 41 2.557 -16.125 -3.697 1.00 1.00 C ATOM 620 CG GLU A 41 2.448 -16.501 -2.218 1.00 1.00 C ATOM 621 CD GLU A 41 3.791 -17.017 -1.712 1.00 1.00 C ATOM 622 OE1 GLU A 41 4.621 -17.358 -2.537 1.00 1.00 O ATOM 623 OE2 GLU A 41 3.969 -17.062 -0.506 1.00 1.00 O ATOM 0 H GLU A 41 2.026 -13.910 -2.761 1.00 1.00 H new ATOM 0 HA GLU A 41 4.467 -15.173 -3.413 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.572 -15.878 -4.094 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.929 -16.973 -4.272 1.00 1.00 H new ATOM 0 HG2 GLU A 41 2.139 -15.633 -1.635 1.00 1.00 H new ATOM 0 HG3 GLU A 41 1.682 -17.264 -2.084 1.00 1.00 H new ATOM 630 N LYS A 42 2.864 -13.734 -5.864 1.00 1.00 N ATOM 631 CA LYS A 42 2.956 -13.356 -7.271 1.00 1.00 C ATOM 632 C LYS A 42 4.124 -12.399 -7.494 1.00 1.00 C ATOM 633 O LYS A 42 4.311 -11.881 -8.595 1.00 1.00 O ATOM 634 CB LYS A 42 1.657 -12.683 -7.717 1.00 1.00 C ATOM 635 CG LYS A 42 0.471 -13.595 -7.399 1.00 1.00 C ATOM 636 CD LYS A 42 -0.820 -12.949 -7.906 1.00 1.00 C ATOM 637 CE LYS A 42 -2.022 -13.768 -7.435 1.00 1.00 C ATOM 638 NZ LYS A 42 -3.280 -13.036 -7.758 1.00 1.00 N ATOM 0 H LYS A 42 2.124 -13.262 -5.345 1.00 1.00 H new ATOM 0 HA LYS A 42 3.120 -14.259 -7.859 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.539 -11.726 -7.209 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.692 -12.475 -8.786 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.611 -14.569 -7.868 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.407 -13.765 -6.324 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -0.896 -11.926 -7.536 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -0.808 -12.894 -8.995 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -2.022 -14.745 -7.919 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -1.957 -13.945 -6.361 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -4.098 -13.593 -7.438 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -3.279 -12.114 -7.276 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -3.342 -12.889 -8.786 1.00 1.00 H new ATOM 652 N ARG A 43 4.900 -12.166 -6.442 1.00 1.00 N ATOM 653 CA ARG A 43 6.039 -11.260 -6.531 1.00 1.00 C ATOM 654 C ARG A 43 5.570 -9.853 -6.888 1.00 1.00 C ATOM 655 O ARG A 43 6.358 -9.019 -7.336 1.00 1.00 O ATOM 656 CB ARG A 43 7.028 -11.758 -7.587 1.00 1.00 C ATOM 657 CG ARG A 43 7.222 -13.268 -7.430 1.00 1.00 C ATOM 658 CD ARG A 43 7.635 -13.584 -5.991 1.00 1.00 C ATOM 659 NE ARG A 43 8.484 -12.521 -5.464 1.00 1.00 N ATOM 660 CZ ARG A 43 9.408 -12.773 -4.542 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.572 -13.988 -4.096 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.155 -11.804 -4.086 1.00 1.00 N ATOM 0 H ARG A 43 4.763 -12.588 -5.524 1.00 1.00 H new ATOM 0 HA ARG A 43 6.536 -11.232 -5.561 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.656 -11.530 -8.586 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.983 -11.244 -7.478 1.00 1.00 H new ATOM 0 HG2 ARG A 43 6.299 -13.791 -7.678 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.985 -13.621 -8.124 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.748 -13.694 -5.367 1.00 1.00 H new ATOM 0 HD3 ARG A 43 8.168 -14.534 -5.958 1.00 1.00 H new ATOM 0 HE ARG A 43 8.367 -11.568 -5.809 1.00 1.00 H new ATOM 0 HH11 ARG A 43 8.991 -14.746 -4.455 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.281 -14.180 -3.389 1.00 1.00 H new ATOM 0 HH21 ARG A 43 10.029 -10.855 -4.437 1.00 1.00 H new ATOM 0 HH22 ARG A 43 10.864 -11.996 -3.379 1.00 1.00 H new ATOM 676 N ASN A 44 4.282 -9.597 -6.683 1.00 1.00 N ATOM 677 CA ASN A 44 3.716 -8.286 -6.978 1.00 1.00 C ATOM 678 C ASN A 44 3.614 -7.457 -5.704 1.00 1.00 C ATOM 679 O ASN A 44 3.480 -8.002 -4.607 1.00 1.00 O ATOM 680 CB ASN A 44 2.325 -8.444 -7.603 1.00 1.00 C ATOM 681 CG ASN A 44 2.291 -7.776 -8.973 1.00 1.00 C ATOM 682 OD1 ASN A 44 3.246 -7.887 -9.743 1.00 1.00 O ATOM 683 ND2 ASN A 44 1.242 -7.086 -9.326 1.00 1.00 N ATOM 0 H ASN A 44 3.614 -10.275 -6.316 1.00 1.00 H new ATOM 0 HA ASN A 44 4.371 -7.774 -7.683 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.078 -9.501 -7.698 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.572 -7.998 -6.953 1.00 1.00 H new ATOM 0 HD21 ASN A 44 1.211 -6.637 -10.241 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.452 -6.995 -8.687 1.00 1.00 H new ATOM 690 N LEU A 45 3.683 -6.139 -5.852 1.00 1.00 N ATOM 691 CA LEU A 45 3.604 -5.246 -4.702 1.00 1.00 C ATOM 692 C LEU A 45 2.154 -4.874 -4.406 1.00 1.00 C ATOM 693 O LEU A 45 1.549 -4.070 -5.116 1.00 1.00 O ATOM 694 CB LEU A 45 4.415 -3.976 -4.971 1.00 1.00 C ATOM 695 CG LEU A 45 5.779 -4.356 -5.551 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.561 -3.087 -5.893 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.561 -5.174 -4.521 1.00 1.00 C ATOM 0 H LEU A 45 3.793 -5.668 -6.750 1.00 1.00 H new ATOM 0 HA LEU A 45 4.016 -5.764 -3.836 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.879 -3.330 -5.666 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.545 -3.412 -4.047 1.00 1.00 H new ATOM 0 HG LEU A 45 5.636 -4.949 -6.455 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.532 -3.358 -6.306 1.00 1.00 H new ATOM 0 HD12 LEU A 45 6.005 -2.504 -6.627 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.704 -2.493 -4.990 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.533 -5.445 -4.934 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.703 -4.581 -3.617 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.005 -6.079 -4.277 1.00 1.00 H new ATOM 709 N GLN A 46 1.600 -5.467 -3.352 1.00 1.00 N ATOM 710 CA GLN A 46 0.217 -5.199 -2.975 1.00 1.00 C ATOM 711 C GLN A 46 0.137 -3.984 -2.055 1.00 1.00 C ATOM 712 O GLN A 46 0.806 -3.928 -1.022 1.00 1.00 O ATOM 713 CB GLN A 46 -0.376 -6.419 -2.268 1.00 1.00 C ATOM 714 CG GLN A 46 -0.500 -7.574 -3.264 1.00 1.00 C ATOM 715 CD GLN A 46 -1.541 -7.237 -4.326 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.332 -6.310 -4.151 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.589 -7.939 -5.425 1.00 1.00 N ATOM 0 H GLN A 46 2.084 -6.131 -2.748 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.353 -4.991 -3.880 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.258 -6.712 -1.432 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.355 -6.174 -1.855 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.464 -7.764 -3.735 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.784 -8.487 -2.741 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.933 -8.707 -5.569 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.282 -7.720 -6.140 1.00 1.00 H new ATOM 726 N CYS A 47 -0.685 -3.012 -2.438 1.00 1.00 N ATOM 727 CA CYS A 47 -0.838 -1.796 -1.648 1.00 1.00 C ATOM 728 C CYS A 47 -1.841 -2.010 -0.516 1.00 1.00 C ATOM 729 O CYS A 47 -3.045 -2.108 -0.751 1.00 1.00 O ATOM 730 CB CYS A 47 -1.316 -0.650 -2.542 1.00 1.00 C ATOM 731 SG CYS A 47 -0.250 -0.541 -4.000 1.00 1.00 S ATOM 0 H CYS A 47 -1.252 -3.042 -3.285 1.00 1.00 H new ATOM 0 HA CYS A 47 0.131 -1.544 -1.216 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.350 -0.817 -2.845 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.294 0.290 -1.990 1.00 1.00 H new ATOM 0 HG CYS A 47 -0.984 -0.516 -5.073 1.00 1.00 H new ATOM 736 N ILE A 48 -1.335 -2.077 0.712 1.00 1.00 N ATOM 737 CA ILE A 48 -2.198 -2.266 1.873 1.00 1.00 C ATOM 738 C ILE A 48 -2.340 -0.963 2.653 1.00 1.00 C ATOM 739 O ILE A 48 -1.425 -0.554 3.368 1.00 1.00 O ATOM 740 CB ILE A 48 -1.619 -3.347 2.787 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.324 -4.605 1.968 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.632 -3.681 3.884 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.880 -5.731 2.903 1.00 1.00 C ATOM 0 H ILE A 48 -0.341 -2.004 0.928 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.182 -2.577 1.522 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.696 -2.984 3.240 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.213 -4.907 1.414 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.545 -4.399 1.234 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.221 -4.451 4.536 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.844 -2.786 4.468 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.554 -4.044 3.430 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.670 -6.627 2.319 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.020 -5.427 3.437 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.673 -5.943 3.620 1.00 1.00 H new ATOM 755 N CYS A 49 -3.492 -0.316 2.512 1.00 1.00 N ATOM 756 CA CYS A 49 -3.740 0.946 3.203 1.00 1.00 C ATOM 757 C CYS A 49 -4.066 0.697 4.672 1.00 1.00 C ATOM 758 O CYS A 49 -4.879 -0.168 5.000 1.00 1.00 O ATOM 759 CB CYS A 49 -4.901 1.684 2.540 1.00 1.00 C ATOM 760 SG CYS A 49 -4.531 1.946 0.787 1.00 1.00 S ATOM 0 H CYS A 49 -4.264 -0.641 1.930 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.839 1.556 3.141 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.820 1.107 2.646 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -5.067 2.641 3.034 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.383 1.285 0.060 1.00 1.00 H new ATOM 765 N ASP A 50 -3.422 1.456 5.554 1.00 1.00 N ATOM 766 CA ASP A 50 -3.654 1.311 6.988 1.00 1.00 C ATOM 767 C ASP A 50 -4.422 2.504 7.545 1.00 1.00 C ATOM 768 O ASP A 50 -4.238 3.634 7.096 1.00 1.00 O ATOM 769 CB ASP A 50 -2.321 1.203 7.727 1.00 1.00 C ATOM 770 CG ASP A 50 -1.650 2.573 7.768 1.00 1.00 C ATOM 771 OD1 ASP A 50 -2.363 3.557 7.881 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.433 2.619 7.694 1.00 1.00 O ATOM 0 H ASP A 50 -2.740 2.172 5.304 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.243 0.406 7.137 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.483 0.835 8.740 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.673 0.483 7.227 1.00 1.00 H new ATOM 777 N TYR A 51 -5.270 2.247 8.537 1.00 1.00 N ATOM 778 CA TYR A 51 -6.034 3.319 9.166 1.00 1.00 C ATOM 779 C TYR A 51 -5.591 3.504 10.610 1.00 1.00 C ATOM 780 O TYR A 51 -6.023 2.772 11.497 1.00 1.00 O ATOM 781 CB TYR A 51 -7.534 3.006 9.143 1.00 1.00 C ATOM 782 CG TYR A 51 -8.064 3.131 7.738 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.604 2.270 6.738 1.00 1.00 C ATOM 784 CD2 TYR A 51 -9.022 4.108 7.434 1.00 1.00 C ATOM 785 CE1 TYR A 51 -8.099 2.382 5.434 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.517 4.222 6.130 1.00 1.00 C ATOM 787 CZ TYR A 51 -9.056 3.358 5.130 1.00 1.00 C ATOM 788 OH TYR A 51 -9.544 3.468 3.845 1.00 1.00 O ATOM 0 H TYR A 51 -5.444 1.317 8.919 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.850 4.234 8.603 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.710 1.998 9.519 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -8.067 3.690 9.804 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.866 1.517 6.972 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.378 4.773 8.207 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.743 1.716 4.662 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.254 4.976 5.896 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.201 4.194 3.806 1.00 1.00 H new ATOM 798 N CYS A 52 -4.732 4.490 10.840 1.00 1.00 N ATOM 799 CA CYS A 52 -4.269 4.785 12.191 1.00 1.00 C ATOM 800 C CYS A 52 -3.168 3.821 12.635 1.00 1.00 C ATOM 801 O CYS A 52 -2.004 4.206 12.747 1.00 1.00 O ATOM 802 CB CYS A 52 -5.445 4.694 13.163 1.00 1.00 C ATOM 803 SG CYS A 52 -6.923 5.386 12.377 1.00 1.00 S ATOM 0 H CYS A 52 -4.345 5.094 10.115 1.00 1.00 H new ATOM 0 HA CYS A 52 -3.854 5.793 12.191 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -5.620 3.656 13.444 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -5.217 5.238 14.080 1.00 1.00 H new ATOM 0 HG CYS A 52 -7.928 5.309 13.198 1.00 1.00 H new ATOM 808 N GLU A 53 -3.543 2.574 12.902 1.00 1.00 N ATOM 809 CA GLU A 53 -2.575 1.575 13.346 1.00 1.00 C ATOM 810 C GLU A 53 -1.771 1.032 12.169 1.00 1.00 C ATOM 811 O GLU A 53 -2.335 0.642 11.147 1.00 1.00 O ATOM 812 CB GLU A 53 -3.297 0.423 14.049 1.00 1.00 C ATOM 813 CG GLU A 53 -3.916 0.929 15.354 1.00 1.00 C ATOM 814 CD GLU A 53 -5.194 1.706 15.056 1.00 1.00 C ATOM 815 OE1 GLU A 53 -5.815 1.421 14.046 1.00 1.00 O ATOM 816 OE2 GLU A 53 -5.532 2.574 15.844 1.00 1.00 O ATOM 0 H GLU A 53 -4.501 2.232 12.820 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.888 2.055 14.043 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -4.072 0.016 13.400 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.597 -0.387 14.256 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.136 0.088 16.012 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -3.206 1.568 15.880 1.00 1.00 H new ATOM 823 N TYR A 54 -0.450 1.007 12.323 1.00 1.00 N ATOM 824 CA TYR A 54 0.423 0.503 11.271 1.00 1.00 C ATOM 825 C TYR A 54 1.775 0.096 11.847 1.00 1.00 C ATOM 826 CB TYR A 54 0.626 1.576 10.199 1.00 1.00 C ATOM 827 CG TYR A 54 1.542 2.653 10.733 1.00 1.00 C ATOM 828 CD1 TYR A 54 2.929 2.525 10.592 1.00 1.00 C ATOM 829 CD2 TYR A 54 1.004 3.779 11.366 1.00 1.00 C ATOM 830 CE1 TYR A 54 3.778 3.523 11.086 1.00 1.00 C ATOM 831 CE2 TYR A 54 1.852 4.777 11.861 1.00 1.00 C ATOM 832 CZ TYR A 54 3.239 4.649 11.720 1.00 1.00 C ATOM 833 OH TYR A 54 4.075 5.633 12.208 1.00 1.00 O ATOM 0 H TYR A 54 0.035 1.328 13.161 1.00 1.00 H new ATOM 0 HA TYR A 54 -0.048 -0.372 10.823 1.00 1.00 H new ATOM 0 HB2 TYR A 54 1.054 1.132 9.301 1.00 1.00 H new ATOM 0 HB3 TYR A 54 -0.334 2.008 9.915 1.00 1.00 H new ATOM 0 HD1 TYR A 54 3.344 1.657 10.102 1.00 1.00 H new ATOM 0 HD2 TYR A 54 -0.066 3.878 11.473 1.00 1.00 H new ATOM 0 HE1 TYR A 54 4.848 3.424 10.978 1.00 1.00 H new ATOM 0 HE2 TYR A 54 1.436 5.645 12.351 1.00 1.00 H new ATOM 0 HH TYR A 54 3.539 6.344 12.617 1.00 1.00 H new TER 843 TYR A 54