USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=22 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 -155:sc= -0.695 USER MOD Set 1.2: A 22 CYS SG : rot -104:sc= -5.57! USER MOD Set 1.3: A 37 CYS SG : rot 87:sc= -1.22! USER MOD Set 1.4: A 47 CYS SG : rot 147:sc= 0.66 USER MOD Set 2.1: A 42 LYS NZ :NH3+ 157:sc= -3.52! (180deg=-5.12!) USER MOD Set 2.2: A 44 ASN : amide:sc= -6.08! C(o=-12!,f=-20!) USER MOD Set 2.3: A 46 GLN :FLIP amide:sc= -2.33! C(o=-20!,f=-12!) USER MOD Set 3.1: A 23 ASN : amide:sc= -5.08! C(o=-5.1!,f=-13!) USER MOD Set 3.2: A 27 LYS NZ :NH3+ -169:sc= 0 (180deg=0) USER MOD Set 4.1: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: 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 -150:sc= -0.438 USER MOD Single : A 5 LYS NZ :NH3+ -152:sc= -0.0646 (180deg=-0.57) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -3.67! C(o=-3.7!,f=-8.9!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -162:sc= -0.045 (180deg=-0.513) USER MOD Single : A 17 GLN : amide:sc= -0.719 K(o=-0.72,f=-1.5) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 21 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.53) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 89:sc= -0.534! USER MOD Single : A 30 LYS NZ :NH3+ -124:sc= -2.24! (180deg=-3.15!) USER MOD Single : A 31 HIS : no HD1:sc=-0.000155 X(o=-0.00015,f=0) USER MOD Single : A 34 SER OG : rot 70:sc= -1.62! USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot 111:sc= -2.42 USER MOD Single : A 52 CYS SG : rot 180:sc= -2.18! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -9.873 -1.800 14.758 1.00 1.00 N ATOM 2 CA ASP A 2 -9.416 -3.128 14.364 1.00 1.00 C ATOM 3 C ASP A 2 -9.287 -3.222 12.845 1.00 1.00 C ATOM 4 O ASP A 2 -9.927 -2.469 12.111 1.00 1.00 O ATOM 5 CB ASP A 2 -10.400 -4.189 14.861 1.00 1.00 C ATOM 6 CG ASP A 2 -11.771 -3.963 14.234 1.00 1.00 C ATOM 7 OD1 ASP A 2 -11.853 -3.177 13.304 1.00 1.00 O ATOM 8 OD2 ASP A 2 -12.719 -4.579 14.693 1.00 1.00 O ATOM 0 HA ASP A 2 -8.438 -3.302 14.812 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -10.034 -5.184 14.607 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -10.476 -4.146 15.947 1.00 1.00 H new ATOM 13 N LYS A 3 -8.459 -4.151 12.383 1.00 1.00 N ATOM 14 CA LYS A 3 -8.257 -4.335 10.951 1.00 1.00 C ATOM 15 C LYS A 3 -7.800 -3.032 10.303 1.00 1.00 C ATOM 16 O LYS A 3 -8.306 -2.642 9.251 1.00 1.00 O ATOM 17 CB LYS A 3 -9.557 -4.807 10.297 1.00 1.00 C ATOM 18 CG LYS A 3 -9.971 -6.154 10.892 1.00 1.00 C ATOM 19 CD LYS A 3 -11.202 -6.682 10.154 1.00 1.00 C ATOM 20 CE LYS A 3 -11.688 -7.967 10.827 1.00 1.00 C ATOM 21 NZ LYS A 3 -12.652 -8.664 9.929 1.00 1.00 N ATOM 0 H LYS A 3 -7.920 -4.784 12.974 1.00 1.00 H new ATOM 0 HA LYS A 3 -7.484 -5.089 10.805 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -10.344 -4.070 10.456 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -9.421 -4.900 9.220 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -9.151 -6.867 10.810 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -10.191 -6.042 11.954 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -11.993 -5.933 10.163 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -10.958 -6.876 9.110 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -10.842 -8.618 11.045 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -12.165 -7.734 11.779 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -12.983 -9.538 10.386 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -13.464 -8.042 9.742 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -12.182 -8.899 9.031 1.00 1.00 H new ATOM 35 N CYS A 4 -6.843 -2.365 10.938 1.00 1.00 N ATOM 36 CA CYS A 4 -6.327 -1.107 10.413 1.00 1.00 C ATOM 37 C CYS A 4 -5.764 -1.303 9.010 1.00 1.00 C ATOM 38 O CYS A 4 -5.789 -0.387 8.187 1.00 1.00 O ATOM 39 CB CYS A 4 -5.228 -0.570 11.333 1.00 1.00 C ATOM 40 SG CYS A 4 -5.742 -0.752 13.059 1.00 1.00 S ATOM 0 H CYS A 4 -6.412 -2.671 11.810 1.00 1.00 H new ATOM 0 HA CYS A 4 -7.147 -0.390 10.367 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.298 -1.112 11.161 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.032 0.479 11.110 1.00 1.00 H new ATOM 0 HG CYS A 4 -5.205 0.192 13.774 1.00 1.00 H new ATOM 45 N LYS A 5 -5.254 -2.501 8.744 1.00 1.00 N ATOM 46 CA LYS A 5 -4.677 -2.802 7.437 1.00 1.00 C ATOM 47 C LYS A 5 -5.727 -3.375 6.488 1.00 1.00 C ATOM 48 O LYS A 5 -6.412 -4.343 6.815 1.00 1.00 O ATOM 49 CB LYS A 5 -3.537 -3.811 7.585 1.00 1.00 C ATOM 50 CG LYS A 5 -2.462 -3.245 8.515 1.00 1.00 C ATOM 51 CD LYS A 5 -1.489 -2.384 7.707 1.00 1.00 C ATOM 52 CE LYS A 5 -0.366 -3.264 7.155 1.00 1.00 C ATOM 53 NZ LYS A 5 0.515 -3.704 8.274 1.00 1.00 N ATOM 0 H LYS A 5 -5.228 -3.274 9.409 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.297 -1.869 7.020 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -3.920 -4.750 7.985 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.106 -4.033 6.609 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.924 -2.649 9.302 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -1.925 -4.058 9.004 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.015 -1.892 6.889 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -1.073 -1.598 8.337 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.786 -4.131 6.646 1.00 1.00 H new ATOM 0 HE3 LYS A 5 0.215 -2.711 6.417 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 1.476 -3.871 7.914 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 0.543 -2.965 9.005 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 0.141 -4.583 8.685 1.00 1.00 H new ATOM 67 N LYS A 6 -5.834 -2.776 5.306 1.00 1.00 N ATOM 68 CA LYS A 6 -6.780 -3.248 4.302 1.00 1.00 C ATOM 69 C LYS A 6 -6.094 -3.303 2.942 1.00 1.00 C ATOM 70 O LYS A 6 -5.346 -2.396 2.577 1.00 1.00 O ATOM 71 CB LYS A 6 -7.999 -2.321 4.238 1.00 1.00 C ATOM 72 CG LYS A 6 -8.778 -2.414 5.553 1.00 1.00 C ATOM 73 CD LYS A 6 -10.168 -1.804 5.370 1.00 1.00 C ATOM 74 CE LYS A 6 -10.035 -0.303 5.112 1.00 1.00 C ATOM 75 NZ LYS A 6 -11.361 0.352 5.297 1.00 1.00 N ATOM 0 H LYS A 6 -5.281 -1.968 5.021 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.120 -4.247 4.577 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.680 -1.294 4.064 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.640 -2.602 3.402 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -8.865 -3.455 5.863 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.241 -1.890 6.343 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.680 -2.283 4.536 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -10.774 -1.979 6.259 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.305 0.131 5.795 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -9.669 -0.128 4.100 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -11.271 1.373 5.122 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -12.046 -0.055 4.628 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -11.693 0.196 6.270 1.00 1.00 H new ATOM 89 N VAL A 7 -6.339 -4.380 2.206 1.00 1.00 N ATOM 90 CA VAL A 7 -5.725 -4.555 0.894 1.00 1.00 C ATOM 91 C VAL A 7 -6.453 -3.744 -0.176 1.00 1.00 C ATOM 92 O VAL A 7 -7.681 -3.765 -0.260 1.00 1.00 O ATOM 93 CB VAL A 7 -5.741 -6.034 0.508 1.00 1.00 C ATOM 94 CG1 VAL A 7 -4.882 -6.246 -0.740 1.00 1.00 C ATOM 95 CG2 VAL A 7 -5.176 -6.865 1.661 1.00 1.00 C ATOM 0 H VAL A 7 -6.954 -5.141 2.492 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.697 -4.197 0.955 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.765 -6.345 0.301 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.894 -7.301 -1.015 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.282 -5.652 -1.562 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -3.858 -5.936 -0.534 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -5.186 -7.920 1.388 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -4.152 -6.553 1.866 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -5.787 -6.714 2.551 1.00 1.00 H new ATOM 105 N TYR A 8 -5.680 -3.041 -0.999 1.00 1.00 N ATOM 106 CA TYR A 8 -6.251 -2.227 -2.065 1.00 1.00 C ATOM 107 C TYR A 8 -5.672 -2.640 -3.413 1.00 1.00 C ATOM 108 O TYR A 8 -4.776 -1.981 -3.943 1.00 1.00 O ATOM 109 CB TYR A 8 -5.961 -0.746 -1.812 1.00 1.00 C ATOM 110 CG TYR A 8 -7.096 -0.141 -1.022 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.193 0.421 -1.688 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.054 -0.144 0.378 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.246 0.981 -0.953 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.108 0.416 1.112 1.00 1.00 C ATOM 115 CZ TYR A 8 -9.204 0.977 0.446 1.00 1.00 C ATOM 116 OH TYR A 8 -10.241 1.528 1.170 1.00 1.00 O ATOM 0 H TYR A 8 -4.662 -3.019 -0.948 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.330 -2.382 -2.079 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -5.024 -0.636 -1.266 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.842 -0.220 -2.759 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.227 0.423 -2.767 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -6.209 -0.578 0.892 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.091 1.416 -1.466 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -8.075 0.415 2.191 1.00 1.00 H new ATOM 0 HH TYR A 8 -10.054 1.441 2.128 1.00 1.00 H new ATOM 126 N GLU A 9 -6.186 -3.736 -3.962 1.00 1.00 N ATOM 127 CA GLU A 9 -5.730 -4.216 -5.261 1.00 1.00 C ATOM 128 C GLU A 9 -6.107 -3.227 -6.356 1.00 1.00 C ATOM 129 O GLU A 9 -6.728 -2.197 -6.090 1.00 1.00 O ATOM 130 CB GLU A 9 -6.350 -5.579 -5.563 1.00 1.00 C ATOM 131 CG GLU A 9 -6.029 -6.547 -4.423 1.00 1.00 C ATOM 132 CD GLU A 9 -7.029 -6.366 -3.288 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.894 -5.515 -3.415 1.00 1.00 O ATOM 134 OE2 GLU A 9 -6.917 -7.083 -2.306 1.00 1.00 O ATOM 0 H GLU A 9 -6.914 -4.305 -3.531 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.645 -4.313 -5.232 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.429 -5.482 -5.679 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -5.961 -5.967 -6.505 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.062 -7.574 -4.787 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -5.017 -6.370 -4.059 1.00 1.00 H new ATOM 141 N ASN A 10 -5.734 -3.549 -7.587 1.00 1.00 N ATOM 142 CA ASN A 10 -6.029 -2.674 -8.711 1.00 1.00 C ATOM 143 C ASN A 10 -5.097 -1.473 -8.692 1.00 1.00 C ATOM 144 O ASN A 10 -5.297 -0.510 -9.433 1.00 1.00 O ATOM 145 CB ASN A 10 -7.483 -2.198 -8.644 1.00 1.00 C ATOM 146 CG ASN A 10 -8.373 -3.310 -8.101 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.921 -4.445 -7.940 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.617 -3.052 -7.805 1.00 1.00 N ATOM 0 H ASN A 10 -5.231 -4.402 -7.831 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.880 -3.231 -9.636 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.557 -1.318 -8.005 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.823 -1.901 -9.636 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -10.218 -3.791 -7.439 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.989 -2.112 -7.939 1.00 1.00 H new ATOM 155 N TYR A 11 -4.078 -1.527 -7.834 1.00 1.00 N ATOM 156 CA TYR A 11 -3.127 -0.423 -7.760 1.00 1.00 C ATOM 157 C TYR A 11 -1.707 -0.881 -7.408 1.00 1.00 C ATOM 158 O TYR A 11 -0.957 -0.138 -6.777 1.00 1.00 O ATOM 159 CB TYR A 11 -3.606 0.600 -6.725 1.00 1.00 C ATOM 160 CG TYR A 11 -4.762 1.388 -7.296 1.00 1.00 C ATOM 161 CD1 TYR A 11 -4.521 2.570 -8.007 1.00 1.00 C ATOM 162 CD2 TYR A 11 -6.075 0.937 -7.112 1.00 1.00 C ATOM 163 CE1 TYR A 11 -5.594 3.301 -8.535 1.00 1.00 C ATOM 164 CE2 TYR A 11 -7.147 1.667 -7.641 1.00 1.00 C ATOM 165 CZ TYR A 11 -6.906 2.850 -8.351 1.00 1.00 C ATOM 166 OH TYR A 11 -7.963 3.569 -8.871 1.00 1.00 O ATOM 0 H TYR A 11 -3.894 -2.302 -7.197 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.083 0.027 -8.752 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -3.914 0.092 -5.811 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.791 1.272 -6.457 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.509 2.918 -8.149 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -6.261 0.026 -6.562 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.408 4.212 -9.084 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -8.159 1.318 -7.501 1.00 1.00 H new ATOM 0 HH TYR A 11 -8.805 3.117 -8.654 1.00 1.00 H new ATOM 176 N PRO A 12 -1.312 -2.060 -7.815 1.00 1.00 N ATOM 177 CA PRO A 12 0.063 -2.579 -7.597 1.00 1.00 C ATOM 178 C PRO A 12 0.986 -2.065 -8.697 1.00 1.00 C ATOM 179 O PRO A 12 0.769 -2.353 -9.875 1.00 1.00 O ATOM 180 CB PRO A 12 -0.109 -4.108 -7.681 1.00 1.00 C ATOM 181 CG PRO A 12 -1.579 -4.347 -7.901 1.00 1.00 C ATOM 182 CD PRO A 12 -2.126 -3.074 -8.549 1.00 1.00 C ATOM 0 HA PRO A 12 0.506 -2.265 -6.652 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.481 -4.523 -8.498 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.232 -4.590 -6.765 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.741 -5.212 -8.545 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -2.085 -4.552 -6.958 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.959 -3.046 -9.626 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.197 -2.948 -8.389 1.00 1.00 H new ATOM 190 N VAL A 13 1.993 -1.285 -8.323 1.00 1.00 N ATOM 191 CA VAL A 13 2.900 -0.712 -9.315 1.00 1.00 C ATOM 192 C VAL A 13 4.355 -0.854 -8.889 1.00 1.00 C ATOM 193 O VAL A 13 4.689 -0.679 -7.716 1.00 1.00 O ATOM 194 CB VAL A 13 2.582 0.770 -9.497 1.00 1.00 C ATOM 195 CG1 VAL A 13 3.275 1.298 -10.753 1.00 1.00 C ATOM 196 CG2 VAL A 13 1.070 0.957 -9.630 1.00 1.00 C ATOM 0 H VAL A 13 2.202 -1.036 -7.356 1.00 1.00 H new ATOM 0 HA VAL A 13 2.759 -1.253 -10.251 1.00 1.00 H new ATOM 0 HB VAL A 13 2.941 1.323 -8.629 1.00 1.00 H new ATOM 0 HG11 VAL A 13 3.045 2.356 -10.878 1.00 1.00 H new ATOM 0 HG12 VAL A 13 4.353 1.170 -10.655 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.922 0.745 -11.623 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.844 2.015 -9.760 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.709 0.400 -10.495 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.577 0.589 -8.730 1.00 1.00 H new ATOM 206 N SER A 14 5.223 -1.151 -9.851 1.00 1.00 N ATOM 207 CA SER A 14 6.643 -1.275 -9.563 1.00 1.00 C ATOM 208 C SER A 14 7.114 -0.030 -8.822 1.00 1.00 C ATOM 209 O SER A 14 7.995 -0.096 -7.963 1.00 1.00 O ATOM 210 CB SER A 14 7.431 -1.437 -10.863 1.00 1.00 C ATOM 211 OG SER A 14 6.917 -2.543 -11.591 1.00 1.00 O ATOM 0 H SER A 14 4.969 -1.308 -10.826 1.00 1.00 H new ATOM 0 HA SER A 14 6.811 -2.155 -8.942 1.00 1.00 H new ATOM 0 HB2 SER A 14 7.358 -0.528 -11.461 1.00 1.00 H new ATOM 0 HB3 SER A 14 8.488 -1.591 -10.644 1.00 1.00 H new ATOM 0 HG SER A 14 7.420 -2.647 -12.426 1.00 1.00 H new ATOM 217 N LYS A 15 6.506 1.106 -9.159 1.00 1.00 N ATOM 218 CA LYS A 15 6.845 2.368 -8.513 1.00 1.00 C ATOM 219 C LYS A 15 6.620 2.260 -7.009 1.00 1.00 C ATOM 220 O LYS A 15 7.269 2.950 -6.222 1.00 1.00 O ATOM 221 CB LYS A 15 5.978 3.497 -9.079 1.00 1.00 C ATOM 222 CG LYS A 15 6.316 3.715 -10.556 1.00 1.00 C ATOM 223 CD LYS A 15 5.562 4.941 -11.078 1.00 1.00 C ATOM 224 CE LYS A 15 5.803 5.089 -12.581 1.00 1.00 C ATOM 225 NZ LYS A 15 7.265 5.226 -12.840 1.00 1.00 N ATOM 0 H LYS A 15 5.780 1.176 -9.872 1.00 1.00 H new ATOM 0 HA LYS A 15 7.895 2.589 -8.706 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.922 3.248 -8.970 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.148 4.416 -8.517 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.390 3.857 -10.677 1.00 1.00 H new ATOM 0 HG3 LYS A 15 6.044 2.833 -11.136 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.495 4.837 -10.879 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.898 5.837 -10.556 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.409 4.221 -13.110 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.272 5.962 -12.961 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.414 5.624 -13.789 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.686 5.858 -12.129 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.717 4.291 -12.782 1.00 1.00 H new ATOM 239 N CYS A 16 5.697 1.388 -6.618 1.00 1.00 N ATOM 240 CA CYS A 16 5.398 1.191 -5.205 1.00 1.00 C ATOM 241 C CYS A 16 6.608 0.605 -4.487 1.00 1.00 C ATOM 242 O CYS A 16 6.769 0.779 -3.279 1.00 1.00 O ATOM 243 CB CYS A 16 4.195 0.258 -5.048 1.00 1.00 C ATOM 244 SG CYS A 16 2.800 0.912 -5.997 1.00 1.00 S ATOM 0 H CYS A 16 5.147 0.811 -7.254 1.00 1.00 H new ATOM 0 HA CYS A 16 5.159 2.157 -4.760 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.449 -0.743 -5.397 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.924 0.170 -3.996 1.00 1.00 H new ATOM 0 HG CYS A 16 1.686 0.484 -5.482 1.00 1.00 H new ATOM 249 N GLN A 17 7.462 -0.082 -5.239 1.00 1.00 N ATOM 250 CA GLN A 17 8.661 -0.674 -4.661 1.00 1.00 C ATOM 251 C GLN A 17 9.316 0.314 -3.704 1.00 1.00 C ATOM 252 O GLN A 17 10.137 -0.063 -2.867 1.00 1.00 O ATOM 253 CB GLN A 17 9.646 -1.050 -5.772 1.00 1.00 C ATOM 254 CG GLN A 17 10.248 0.222 -6.369 1.00 1.00 C ATOM 255 CD GLN A 17 10.923 -0.094 -7.700 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.393 -0.868 -8.497 1.00 1.00 O ATOM 257 NE2 GLN A 17 12.067 0.464 -7.989 1.00 1.00 N ATOM 0 H GLN A 17 7.347 -0.241 -6.240 1.00 1.00 H new ATOM 0 HA GLN A 17 8.383 -1.574 -4.112 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.436 -1.687 -5.373 1.00 1.00 H new ATOM 0 HB3 GLN A 17 9.136 -1.623 -6.547 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.468 0.969 -6.516 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.973 0.650 -5.677 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.504 1.105 -7.326 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.524 0.259 -8.877 1.00 1.00 H new ATOM 266 N LEU A 18 8.942 1.584 -3.835 1.00 1.00 N ATOM 267 CA LEU A 18 9.481 2.628 -2.970 1.00 1.00 C ATOM 268 C LEU A 18 8.503 2.938 -1.844 1.00 1.00 C ATOM 269 O LEU A 18 7.483 3.591 -2.060 1.00 1.00 O ATOM 270 CB LEU A 18 9.745 3.900 -3.780 1.00 1.00 C ATOM 271 CG LEU A 18 10.712 3.591 -4.925 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.939 4.856 -5.755 1.00 1.00 C ATOM 273 CD2 LEU A 18 12.046 3.116 -4.347 1.00 1.00 C ATOM 0 H LEU A 18 8.271 1.914 -4.529 1.00 1.00 H new ATOM 0 HA LEU A 18 10.418 2.272 -2.542 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.808 4.290 -4.178 1.00 1.00 H new ATOM 0 HB3 LEU A 18 10.164 4.673 -3.136 1.00 1.00 H new ATOM 0 HG LEU A 18 10.290 2.811 -5.559 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.628 4.637 -6.571 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.988 5.198 -6.164 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.363 5.635 -5.122 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.737 2.895 -5.161 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.468 3.898 -3.715 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.885 2.216 -3.753 1.00 1.00 H new ATOM 285 N ALA A 19 8.818 2.463 -0.643 1.00 1.00 N ATOM 286 CA ALA A 19 7.957 2.705 0.509 1.00 1.00 C ATOM 287 C ALA A 19 7.514 4.164 0.545 1.00 1.00 C ATOM 288 O ALA A 19 6.555 4.514 1.233 1.00 1.00 O ATOM 289 CB ALA A 19 8.700 2.358 1.799 1.00 1.00 C ATOM 0 H ALA A 19 9.654 1.914 -0.443 1.00 1.00 H new ATOM 0 HA ALA A 19 7.074 2.072 0.422 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.050 2.542 2.654 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.988 1.307 1.781 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.593 2.978 1.883 1.00 1.00 H new ATOM 295 N ASN A 20 8.212 5.008 -0.205 1.00 1.00 N ATOM 296 CA ASN A 20 7.879 6.426 -0.251 1.00 1.00 C ATOM 297 C ASN A 20 6.699 6.652 -1.189 1.00 1.00 C ATOM 298 O ASN A 20 5.741 7.343 -0.844 1.00 1.00 O ATOM 299 CB ASN A 20 9.087 7.234 -0.732 1.00 1.00 C ATOM 300 CG ASN A 20 10.214 7.145 0.292 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.967 7.220 1.496 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.444 6.988 -0.117 1.00 1.00 N ATOM 0 H ASN A 20 9.006 4.738 -0.785 1.00 1.00 H new ATOM 0 HA ASN A 20 7.607 6.757 0.751 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.429 6.855 -1.695 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.802 8.275 -0.882 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.203 6.927 0.561 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.646 6.926 -1.115 1.00 1.00 H new ATOM 309 N GLN A 21 6.774 6.055 -2.373 1.00 1.00 N ATOM 310 CA GLN A 21 5.700 6.175 -3.351 1.00 1.00 C ATOM 311 C GLN A 21 4.412 5.568 -2.802 1.00 1.00 C ATOM 312 O GLN A 21 3.321 6.093 -3.021 1.00 1.00 O ATOM 313 CB GLN A 21 6.092 5.450 -4.641 1.00 1.00 C ATOM 314 CG GLN A 21 7.225 6.210 -5.334 1.00 1.00 C ATOM 315 CD GLN A 21 6.697 7.521 -5.906 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.557 7.585 -6.365 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.465 8.576 -5.903 1.00 1.00 N ATOM 0 H GLN A 21 7.564 5.486 -2.678 1.00 1.00 H new ATOM 0 HA GLN A 21 5.535 7.232 -3.559 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.408 4.432 -4.416 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.231 5.377 -5.305 1.00 1.00 H new ATOM 0 HG2 GLN A 21 8.028 6.410 -4.624 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.649 5.600 -6.131 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.409 8.518 -5.522 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.121 9.458 -6.282 1.00 1.00 H new ATOM 326 N CYS A 22 4.554 4.450 -2.100 1.00 1.00 N ATOM 327 CA CYS A 22 3.403 3.744 -1.542 1.00 1.00 C ATOM 328 C CYS A 22 2.524 4.670 -0.706 1.00 1.00 C ATOM 329 O CYS A 22 1.337 4.833 -0.987 1.00 1.00 O ATOM 330 CB CYS A 22 3.881 2.588 -0.666 1.00 1.00 C ATOM 331 SG CYS A 22 4.706 1.352 -1.702 1.00 1.00 S ATOM 0 H CYS A 22 5.454 4.012 -1.903 1.00 1.00 H new ATOM 0 HA CYS A 22 2.811 3.368 -2.376 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.567 2.955 0.098 1.00 1.00 H new ATOM 0 HB3 CYS A 22 3.036 2.137 -0.146 1.00 1.00 H new ATOM 0 HG CYS A 22 3.913 0.338 -1.883 1.00 1.00 H new ATOM 336 N ASN A 23 3.105 5.256 0.335 1.00 1.00 N ATOM 337 CA ASN A 23 2.347 6.116 1.240 1.00 1.00 C ATOM 338 C ASN A 23 1.909 7.408 0.551 1.00 1.00 C ATOM 339 O ASN A 23 0.774 7.853 0.722 1.00 1.00 O ATOM 340 CB ASN A 23 3.188 6.447 2.471 1.00 1.00 C ATOM 341 CG ASN A 23 4.222 7.518 2.133 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.876 7.443 1.094 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.411 8.511 2.956 1.00 1.00 N ATOM 0 H ASN A 23 4.091 5.153 0.573 1.00 1.00 H new ATOM 0 HA ASN A 23 1.451 5.574 1.543 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.543 6.796 3.277 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.689 5.548 2.830 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.103 9.229 2.739 1.00 1.00 H new ATOM 0 HD22 ASN A 23 3.867 8.571 3.817 1.00 1.00 H new ATOM 350 N TYR A 24 2.809 8.008 -0.217 1.00 1.00 N ATOM 351 CA TYR A 24 2.488 9.248 -0.919 1.00 1.00 C ATOM 352 C TYR A 24 1.398 9.016 -1.961 1.00 1.00 C ATOM 353 O TYR A 24 0.399 9.734 -1.999 1.00 1.00 O ATOM 354 CB TYR A 24 3.737 9.794 -1.608 1.00 1.00 C ATOM 355 CG TYR A 24 4.401 10.814 -0.712 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.040 12.163 -0.799 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.379 10.408 0.205 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.655 13.108 0.031 1.00 1.00 C ATOM 359 CE2 TYR A 24 5.994 11.353 1.035 1.00 1.00 C ATOM 360 CZ TYR A 24 5.631 12.702 0.949 1.00 1.00 C ATOM 361 OH TYR A 24 6.237 13.633 1.768 1.00 1.00 O ATOM 0 H TYR A 24 3.757 7.663 -0.370 1.00 1.00 H new ATOM 0 HA TYR A 24 2.126 9.969 -0.186 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.429 8.981 -1.827 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.470 10.251 -2.561 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.287 12.475 -1.507 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.658 9.367 0.272 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.377 14.149 -0.037 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.749 11.041 1.742 1.00 1.00 H new ATOM 0 HH TYR A 24 6.889 13.185 2.346 1.00 1.00 H new ATOM 371 N ASP A 25 1.599 8.011 -2.806 1.00 1.00 N ATOM 372 CA ASP A 25 0.631 7.694 -3.850 1.00 1.00 C ATOM 373 C ASP A 25 -0.699 7.245 -3.248 1.00 1.00 C ATOM 374 O ASP A 25 -1.762 7.711 -3.657 1.00 1.00 O ATOM 375 CB ASP A 25 1.181 6.588 -4.750 1.00 1.00 C ATOM 376 CG ASP A 25 2.475 7.049 -5.410 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.774 8.228 -5.324 1.00 1.00 O ATOM 378 OD2 ASP A 25 3.149 6.215 -5.992 1.00 1.00 O ATOM 0 H ASP A 25 2.419 7.405 -2.789 1.00 1.00 H new ATOM 0 HA ASP A 25 0.459 8.596 -4.437 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.363 5.687 -4.164 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.446 6.329 -5.512 1.00 1.00 H new ATOM 383 N CYS A 26 -0.635 6.339 -2.278 1.00 1.00 N ATOM 384 CA CYS A 26 -1.845 5.850 -1.630 1.00 1.00 C ATOM 385 C CYS A 26 -2.637 7.013 -1.040 1.00 1.00 C ATOM 386 O CYS A 26 -3.854 7.094 -1.206 1.00 1.00 O ATOM 387 CB CYS A 26 -1.479 4.855 -0.526 1.00 1.00 C ATOM 388 SG CYS A 26 -0.868 3.323 -1.274 1.00 1.00 S ATOM 0 H CYS A 26 0.232 5.933 -1.927 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.463 5.347 -2.374 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.718 5.283 0.126 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.351 4.647 0.095 1.00 1.00 H new ATOM 0 HG CYS A 26 0.418 3.407 -1.447 1.00 1.00 H new ATOM 393 N LYS A 27 -1.939 7.915 -0.360 1.00 1.00 N ATOM 394 CA LYS A 27 -2.588 9.082 0.224 1.00 1.00 C ATOM 395 C LYS A 27 -3.350 9.847 -0.853 1.00 1.00 C ATOM 396 O LYS A 27 -4.468 10.310 -0.631 1.00 1.00 O ATOM 397 CB LYS A 27 -1.538 9.996 0.861 1.00 1.00 C ATOM 398 CG LYS A 27 -1.131 9.433 2.226 1.00 1.00 C ATOM 399 CD LYS A 27 0.187 10.072 2.671 1.00 1.00 C ATOM 400 CE LYS A 27 0.567 9.549 4.056 1.00 1.00 C ATOM 401 NZ LYS A 27 1.852 10.169 4.486 1.00 1.00 N ATOM 0 H LYS A 27 -0.933 7.862 -0.200 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.289 8.751 0.991 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.665 10.072 0.212 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.939 11.003 0.976 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.911 9.634 2.961 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.020 8.350 2.166 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.975 9.841 1.955 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.087 11.157 2.696 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.220 9.783 4.773 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.665 8.464 4.032 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 2.206 9.682 5.334 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 2.551 10.085 3.721 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.697 11.174 4.704 1.00 1.00 H new ATOM 415 N LEU A 28 -2.726 9.974 -2.020 1.00 1.00 N ATOM 416 CA LEU A 28 -3.341 10.678 -3.141 1.00 1.00 C ATOM 417 C LEU A 28 -4.493 9.873 -3.733 1.00 1.00 C ATOM 418 O LEU A 28 -5.487 10.438 -4.188 1.00 1.00 O ATOM 419 CB LEU A 28 -2.296 10.914 -4.236 1.00 1.00 C ATOM 420 CG LEU A 28 -1.208 11.855 -3.715 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.018 11.840 -4.677 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.764 13.279 -3.618 1.00 1.00 C ATOM 0 H LEU A 28 -1.797 9.600 -2.214 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.727 11.627 -2.770 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -1.854 9.965 -4.541 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.770 11.344 -5.118 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.885 11.523 -2.728 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.758 12.510 -4.307 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.380 10.828 -4.747 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.343 12.171 -5.663 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -0.988 13.948 -3.247 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.088 13.611 -4.604 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.612 13.293 -2.934 1.00 1.00 H new ATOM 434 N ASP A 29 -4.336 8.553 -3.759 1.00 1.00 N ATOM 435 CA ASP A 29 -5.349 7.685 -4.351 1.00 1.00 C ATOM 436 C ASP A 29 -6.302 7.083 -3.318 1.00 1.00 C ATOM 437 O ASP A 29 -7.512 7.293 -3.387 1.00 1.00 O ATOM 438 CB ASP A 29 -4.660 6.545 -5.103 1.00 1.00 C ATOM 439 CG ASP A 29 -3.893 7.093 -6.300 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.112 8.242 -6.642 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.099 6.354 -6.858 1.00 1.00 O ATOM 0 H ASP A 29 -3.525 8.064 -3.381 1.00 1.00 H new ATOM 0 HA ASP A 29 -5.943 8.305 -5.023 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -3.978 6.018 -4.435 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.402 5.820 -5.438 1.00 1.00 H new ATOM 446 N LYS A 30 -5.764 6.291 -2.397 1.00 1.00 N ATOM 447 CA LYS A 30 -6.605 5.614 -1.412 1.00 1.00 C ATOM 448 C LYS A 30 -6.707 6.373 -0.091 1.00 1.00 C ATOM 449 O LYS A 30 -7.356 5.909 0.845 1.00 1.00 O ATOM 450 CB LYS A 30 -6.047 4.212 -1.163 1.00 1.00 C ATOM 451 CG LYS A 30 -5.763 3.544 -2.510 1.00 1.00 C ATOM 452 CD LYS A 30 -7.047 3.500 -3.343 1.00 1.00 C ATOM 453 CE LYS A 30 -6.878 2.496 -4.484 1.00 1.00 C ATOM 454 NZ LYS A 30 -5.775 2.943 -5.382 1.00 1.00 N ATOM 0 H LYS A 30 -4.765 6.103 -2.310 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.614 5.564 -1.821 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.134 4.270 -0.571 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -6.760 3.619 -0.591 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -4.989 4.095 -3.045 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.384 2.534 -2.354 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -7.891 3.215 -2.715 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.268 4.489 -3.744 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.656 1.507 -4.082 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.807 2.410 -5.047 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -6.132 3.026 -6.355 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -5.421 3.868 -5.063 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -5.002 2.248 -5.355 1.00 1.00 H new ATOM 468 N HIS A 31 -6.088 7.542 -0.022 1.00 1.00 N ATOM 469 CA HIS A 31 -6.148 8.349 1.193 1.00 1.00 C ATOM 470 C HIS A 31 -5.624 7.570 2.401 1.00 1.00 C ATOM 471 O HIS A 31 -5.987 7.864 3.541 1.00 1.00 O ATOM 472 CB HIS A 31 -7.594 8.771 1.454 1.00 1.00 C ATOM 473 CG HIS A 31 -8.189 9.327 0.187 1.00 1.00 C ATOM 474 ND1 HIS A 31 -7.950 10.626 -0.236 1.00 1.00 N ATOM 475 CD2 HIS A 31 -9.020 8.773 -0.758 1.00 1.00 C ATOM 476 CE1 HIS A 31 -8.622 10.808 -1.388 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.291 9.710 -1.751 1.00 1.00 N ATOM 0 H HIS A 31 -5.544 7.952 -0.781 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.519 9.228 1.050 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.177 7.917 1.799 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.629 9.521 2.245 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.404 7.764 -0.734 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -8.621 11.730 -1.951 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.875 9.585 -2.578 1.00 1.00 H new ATOM 485 N ALA A 32 -4.766 6.588 2.150 1.00 1.00 N ATOM 486 CA ALA A 32 -4.196 5.797 3.235 1.00 1.00 C ATOM 487 C ALA A 32 -3.339 6.686 4.128 1.00 1.00 C ATOM 488 O ALA A 32 -2.814 7.703 3.677 1.00 1.00 O ATOM 489 CB ALA A 32 -3.344 4.659 2.668 1.00 1.00 C ATOM 0 H ALA A 32 -4.452 6.322 1.217 1.00 1.00 H new ATOM 0 HA ALA A 32 -5.008 5.371 3.824 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.924 4.076 3.487 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.965 4.015 2.045 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.535 5.075 2.067 1.00 1.00 H new ATOM 495 N ARG A 33 -3.202 6.304 5.394 1.00 1.00 N ATOM 496 CA ARG A 33 -2.414 7.099 6.332 1.00 1.00 C ATOM 497 C ARG A 33 -0.919 6.924 6.090 1.00 1.00 C ATOM 498 O ARG A 33 -0.158 7.891 6.125 1.00 1.00 O ATOM 499 CB ARG A 33 -2.735 6.692 7.770 1.00 1.00 C ATOM 500 CG ARG A 33 -4.244 6.801 8.003 1.00 1.00 C ATOM 501 CD ARG A 33 -4.637 8.274 8.118 1.00 1.00 C ATOM 502 NE ARG A 33 -5.987 8.398 8.655 1.00 1.00 N ATOM 503 CZ ARG A 33 -7.047 8.033 7.940 1.00 1.00 C ATOM 504 NH1 ARG A 33 -6.888 7.557 6.735 1.00 1.00 N ATOM 505 NH2 ARG A 33 -8.246 8.153 8.441 1.00 1.00 N ATOM 0 H ARG A 33 -3.619 5.462 5.791 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.675 8.145 6.174 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.400 5.671 7.954 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.200 7.334 8.470 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.785 6.333 7.180 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.522 6.267 8.912 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.932 8.796 8.765 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.583 8.749 7.139 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.120 8.771 9.595 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.951 7.465 6.342 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.701 7.277 6.186 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -8.371 8.527 9.382 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -9.059 7.873 7.892 1.00 1.00 H new ATOM 519 N SER A 34 -0.499 5.683 5.867 1.00 1.00 N ATOM 520 CA SER A 34 0.916 5.396 5.658 1.00 1.00 C ATOM 521 C SER A 34 1.140 4.521 4.426 1.00 1.00 C ATOM 522 O SER A 34 2.279 4.207 4.079 1.00 1.00 O ATOM 523 CB SER A 34 1.473 4.688 6.889 1.00 1.00 C ATOM 524 OG SER A 34 1.979 3.415 6.511 1.00 1.00 O ATOM 0 H SER A 34 -1.111 4.868 5.826 1.00 1.00 H new ATOM 0 HA SER A 34 1.432 6.342 5.496 1.00 1.00 H new ATOM 0 HB2 SER A 34 2.264 5.287 7.340 1.00 1.00 H new ATOM 0 HB3 SER A 34 0.692 4.573 7.641 1.00 1.00 H new ATOM 0 HG SER A 34 2.793 3.532 5.978 1.00 1.00 H new ATOM 530 N GLY A 35 0.057 4.128 3.768 1.00 1.00 N ATOM 531 CA GLY A 35 0.165 3.278 2.587 1.00 1.00 C ATOM 532 C GLY A 35 1.376 2.355 2.687 1.00 1.00 C ATOM 533 O GLY A 35 2.513 2.783 2.487 1.00 1.00 O ATOM 0 H GLY A 35 -0.897 4.380 4.027 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.742 2.683 2.478 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.249 3.898 1.695 1.00 1.00 H new ATOM 537 N GLU A 36 1.124 1.086 2.994 1.00 1.00 N ATOM 538 CA GLU A 36 2.202 0.111 3.126 1.00 1.00 C ATOM 539 C GLU A 36 2.053 -0.979 2.070 1.00 1.00 C ATOM 540 O GLU A 36 0.970 -1.535 1.888 1.00 1.00 O ATOM 541 CB GLU A 36 2.187 -0.512 4.525 1.00 1.00 C ATOM 542 CG GLU A 36 2.389 0.585 5.573 1.00 1.00 C ATOM 543 CD GLU A 36 3.778 1.196 5.430 1.00 1.00 C ATOM 544 OE1 GLU A 36 4.620 0.566 4.811 1.00 1.00 O ATOM 545 OE2 GLU A 36 3.980 2.286 5.939 1.00 1.00 O ATOM 0 H GLU A 36 0.189 0.710 3.155 1.00 1.00 H new ATOM 0 HA GLU A 36 3.154 0.621 2.979 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.240 -1.024 4.697 1.00 1.00 H new ATOM 0 HB3 GLU A 36 2.975 -1.261 4.610 1.00 1.00 H new ATOM 0 HG2 GLU A 36 1.629 1.357 5.453 1.00 1.00 H new ATOM 0 HG3 GLU A 36 2.267 0.170 6.573 1.00 1.00 H new ATOM 552 N CYS A 37 3.144 -1.273 1.370 1.00 1.00 N ATOM 553 CA CYS A 37 3.122 -2.295 0.329 1.00 1.00 C ATOM 554 C CYS A 37 3.848 -3.562 0.777 1.00 1.00 C ATOM 555 O CYS A 37 4.874 -3.499 1.455 1.00 1.00 O ATOM 556 CB CYS A 37 3.787 -1.754 -0.934 1.00 1.00 C ATOM 557 SG CYS A 37 2.585 -0.794 -1.888 1.00 1.00 S ATOM 0 H CYS A 37 4.049 -0.822 1.503 1.00 1.00 H new ATOM 0 HA CYS A 37 2.081 -2.548 0.127 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.639 -1.128 -0.669 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.171 -2.577 -1.537 1.00 1.00 H new ATOM 0 HG CYS A 37 2.575 0.434 -1.462 1.00 1.00 H new ATOM 562 N PHE A 38 3.308 -4.713 0.382 1.00 1.00 N ATOM 563 CA PHE A 38 3.909 -5.993 0.737 1.00 1.00 C ATOM 564 C PHE A 38 4.063 -6.867 -0.502 1.00 1.00 C ATOM 565 O PHE A 38 3.428 -6.622 -1.528 1.00 1.00 O ATOM 566 CB PHE A 38 3.040 -6.718 1.768 1.00 1.00 C ATOM 567 CG PHE A 38 2.942 -5.885 3.021 1.00 1.00 C ATOM 568 CD1 PHE A 38 1.990 -4.862 3.108 1.00 1.00 C ATOM 569 CD2 PHE A 38 3.802 -6.134 4.097 1.00 1.00 C ATOM 570 CE1 PHE A 38 1.898 -4.089 4.271 1.00 1.00 C ATOM 571 CE2 PHE A 38 3.710 -5.361 5.260 1.00 1.00 C ATOM 572 CZ PHE A 38 2.759 -4.338 5.347 1.00 1.00 C ATOM 0 H PHE A 38 2.460 -4.784 -0.181 1.00 1.00 H new ATOM 0 HA PHE A 38 4.893 -5.804 1.166 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.046 -6.897 1.359 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.469 -7.693 2.000 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.327 -4.669 2.278 1.00 1.00 H new ATOM 0 HD2 PHE A 38 4.537 -6.923 4.030 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.163 -3.301 4.339 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.373 -5.554 6.090 1.00 1.00 H new ATOM 0 HZ PHE A 38 2.689 -3.741 6.244 1.00 1.00 H new ATOM 582 N TYR A 39 4.906 -7.888 -0.401 1.00 1.00 N ATOM 583 CA TYR A 39 5.132 -8.792 -1.522 1.00 1.00 C ATOM 584 C TYR A 39 4.222 -10.011 -1.413 1.00 1.00 C ATOM 585 O TYR A 39 4.215 -10.702 -0.395 1.00 1.00 O ATOM 586 CB TYR A 39 6.594 -9.244 -1.544 1.00 1.00 C ATOM 587 CG TYR A 39 7.493 -8.038 -1.669 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.769 -7.253 -0.544 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.050 -7.706 -2.908 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.602 -6.134 -0.658 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.884 -6.586 -3.023 1.00 1.00 C ATOM 592 CZ TYR A 39 9.160 -5.801 -1.898 1.00 1.00 C ATOM 593 OH TYR A 39 9.981 -4.698 -2.011 1.00 1.00 O ATOM 0 H TYR A 39 5.441 -8.110 0.439 1.00 1.00 H new ATOM 0 HA TYR A 39 4.904 -8.261 -2.446 1.00 1.00 H new ATOM 0 HB2 TYR A 39 6.829 -9.793 -0.632 1.00 1.00 H new ATOM 0 HB3 TYR A 39 6.763 -9.924 -2.379 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.339 -7.511 0.413 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.837 -8.313 -3.776 1.00 1.00 H new ATOM 0 HE1 TYR A 39 8.814 -5.528 0.210 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.314 -6.329 -3.980 1.00 1.00 H new ATOM 0 HH TYR A 39 10.284 -4.610 -2.939 1.00 1.00 H new ATOM 603 N ASP A 40 3.456 -10.269 -2.468 1.00 1.00 N ATOM 604 CA ASP A 40 2.549 -11.410 -2.480 1.00 1.00 C ATOM 605 C ASP A 40 3.165 -12.575 -3.249 1.00 1.00 C ATOM 606 O ASP A 40 4.349 -12.551 -3.586 1.00 1.00 O ATOM 607 CB ASP A 40 1.222 -11.016 -3.130 1.00 1.00 C ATOM 608 CG ASP A 40 1.423 -10.773 -4.622 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.566 -10.749 -5.049 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.433 -10.613 -5.316 1.00 1.00 O ATOM 0 H ASP A 40 3.445 -9.708 -3.320 1.00 1.00 H new ATOM 0 HA ASP A 40 2.372 -11.720 -1.450 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.485 -11.804 -2.978 1.00 1.00 H new ATOM 0 HB3 ASP A 40 0.829 -10.116 -2.657 1.00 1.00 H new ATOM 615 N GLU A 41 2.355 -13.592 -3.521 1.00 1.00 N ATOM 616 CA GLU A 41 2.831 -14.761 -4.252 1.00 1.00 C ATOM 617 C GLU A 41 3.081 -14.410 -5.716 1.00 1.00 C ATOM 618 O GLU A 41 3.938 -15.004 -6.369 1.00 1.00 O ATOM 619 CB GLU A 41 1.800 -15.888 -4.165 1.00 1.00 C ATOM 620 CG GLU A 41 0.400 -15.322 -4.411 1.00 1.00 C ATOM 621 CD GLU A 41 -0.174 -14.770 -3.112 1.00 1.00 C ATOM 622 OE1 GLU A 41 0.574 -14.665 -2.153 1.00 1.00 O ATOM 623 OE2 GLU A 41 -1.354 -14.460 -3.093 1.00 1.00 O ATOM 0 H GLU A 41 1.373 -13.631 -3.249 1.00 1.00 H new ATOM 0 HA GLU A 41 3.768 -15.091 -3.803 1.00 1.00 H new ATOM 0 HB2 GLU A 41 2.026 -16.659 -4.901 1.00 1.00 H new ATOM 0 HB3 GLU A 41 1.845 -16.361 -3.184 1.00 1.00 H new ATOM 0 HG2 GLU A 41 0.444 -14.534 -5.163 1.00 1.00 H new ATOM 0 HG3 GLU A 41 -0.253 -16.101 -4.804 1.00 1.00 H new ATOM 630 N LYS A 42 2.326 -13.440 -6.223 1.00 1.00 N ATOM 631 CA LYS A 42 2.479 -13.009 -7.608 1.00 1.00 C ATOM 632 C LYS A 42 3.735 -12.159 -7.770 1.00 1.00 C ATOM 633 O LYS A 42 4.001 -11.628 -8.848 1.00 1.00 O ATOM 634 CB LYS A 42 1.258 -12.196 -8.040 1.00 1.00 C ATOM 635 CG LYS A 42 -0.015 -13.006 -7.788 1.00 1.00 C ATOM 636 CD LYS A 42 -1.184 -12.367 -8.541 1.00 1.00 C ATOM 637 CE LYS A 42 -1.424 -10.953 -8.008 1.00 1.00 C ATOM 638 NZ LYS A 42 -0.452 -10.014 -8.634 1.00 1.00 N ATOM 0 H LYS A 42 1.607 -12.941 -5.700 1.00 1.00 H new ATOM 0 HA LYS A 42 2.568 -13.896 -8.235 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.219 -11.258 -7.487 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.335 -11.940 -9.097 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.125 -14.035 -8.118 1.00 1.00 H new ATOM 0 HG3 LYS A 42 -0.232 -13.040 -6.720 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -0.967 -12.332 -9.609 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -2.083 -12.971 -8.418 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -2.444 -10.638 -8.229 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -1.313 -10.938 -6.924 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -0.831 -9.046 -8.597 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 0.450 -10.052 -8.117 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -0.295 -10.287 -9.625 1.00 1.00 H new ATOM 652 N ARG A 43 4.501 -12.033 -6.693 1.00 1.00 N ATOM 653 CA ARG A 43 5.723 -11.237 -6.723 1.00 1.00 C ATOM 654 C ARG A 43 5.398 -9.780 -7.038 1.00 1.00 C ATOM 655 O ARG A 43 6.270 -9.013 -7.447 1.00 1.00 O ATOM 656 CB ARG A 43 6.686 -11.791 -7.776 1.00 1.00 C ATOM 657 CG ARG A 43 6.731 -13.317 -7.671 1.00 1.00 C ATOM 658 CD ARG A 43 7.074 -13.722 -6.236 1.00 1.00 C ATOM 659 NE ARG A 43 8.037 -12.786 -5.664 1.00 1.00 N ATOM 660 CZ ARG A 43 9.344 -12.954 -5.836 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.787 -13.965 -6.531 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.185 -12.104 -5.312 1.00 1.00 N ATOM 0 H ARG A 43 4.300 -12.469 -5.793 1.00 1.00 H new ATOM 0 HA ARG A 43 6.196 -11.290 -5.742 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.362 -11.494 -8.773 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.683 -11.376 -7.628 1.00 1.00 H new ATOM 0 HG2 ARG A 43 5.769 -13.740 -7.959 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.474 -13.717 -8.360 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.169 -13.740 -5.629 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.486 -14.731 -6.224 1.00 1.00 H new ATOM 0 HE ARG A 43 7.701 -11.989 -5.123 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.130 -14.628 -6.943 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.790 -14.093 -6.662 1.00 1.00 H new ATOM 0 HH21 ARG A 43 9.839 -11.312 -4.771 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.188 -12.232 -5.444 1.00 1.00 H new ATOM 676 N ASN A 44 4.137 -9.407 -6.843 1.00 1.00 N ATOM 677 CA ASN A 44 3.705 -8.040 -7.102 1.00 1.00 C ATOM 678 C ASN A 44 3.551 -7.278 -5.790 1.00 1.00 C ATOM 679 O ASN A 44 3.347 -7.878 -4.734 1.00 1.00 O ATOM 680 CB ASN A 44 2.370 -8.045 -7.854 1.00 1.00 C ATOM 681 CG ASN A 44 1.219 -7.852 -6.874 1.00 1.00 C ATOM 682 OD1 ASN A 44 1.217 -8.441 -5.792 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.232 -7.058 -7.188 1.00 1.00 N ATOM 0 H ASN A 44 3.401 -10.029 -6.508 1.00 1.00 H new ATOM 0 HA ASN A 44 4.460 -7.546 -7.714 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.360 -7.250 -8.600 1.00 1.00 H new ATOM 0 HB3 ASN A 44 2.248 -8.986 -8.390 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.542 -6.925 -6.537 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.235 -6.571 -8.084 1.00 1.00 H new ATOM 690 N LEU A 45 3.654 -5.955 -5.862 1.00 1.00 N ATOM 691 CA LEU A 45 3.540 -5.124 -4.668 1.00 1.00 C ATOM 692 C LEU A 45 2.079 -4.794 -4.379 1.00 1.00 C ATOM 693 O LEU A 45 1.466 -3.979 -5.069 1.00 1.00 O ATOM 694 CB LEU A 45 4.332 -3.829 -4.858 1.00 1.00 C ATOM 695 CG LEU A 45 5.750 -4.163 -5.325 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.495 -2.870 -5.665 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.494 -4.899 -4.209 1.00 1.00 C ATOM 0 H LEU A 45 3.815 -5.438 -6.727 1.00 1.00 H new ATOM 0 HA LEU A 45 3.947 -5.678 -3.822 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.837 -3.191 -5.591 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.368 -3.271 -3.922 1.00 1.00 H new ATOM 0 HG LEU A 45 5.700 -4.797 -6.210 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.505 -3.109 -5.998 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.966 -2.344 -6.460 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.545 -2.235 -4.780 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.504 -5.137 -4.541 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.543 -4.264 -3.324 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.965 -5.821 -3.965 1.00 1.00 H new ATOM 709 N GLN A 46 1.525 -5.435 -3.352 1.00 1.00 N ATOM 710 CA GLN A 46 0.135 -5.200 -2.978 1.00 1.00 C ATOM 711 C GLN A 46 0.019 -3.963 -2.091 1.00 1.00 C ATOM 712 O GLN A 46 0.597 -3.909 -1.006 1.00 1.00 O ATOM 713 CB GLN A 46 -0.417 -6.420 -2.236 1.00 1.00 C ATOM 714 CG GLN A 46 -0.564 -7.587 -3.214 1.00 1.00 C ATOM 715 CD GLN A 46 -1.674 -7.289 -4.218 1.00 1.00 C ATOM 716 OE1 GLN A 46 -1.633 -7.835 -5.402 1.00 1.00 O flip ATOM 717 NE2 GLN A 46 -2.602 -6.540 -3.913 1.00 1.00 N flip ATOM 0 H GLN A 46 2.013 -6.115 -2.769 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.445 -5.034 -3.886 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.252 -6.697 -1.421 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.382 -6.182 -1.790 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.377 -7.754 -3.738 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.792 -8.503 -2.669 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -2.631 -6.115 -2.986 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -3.342 -6.345 -4.587 1.00 1.00 H new ATOM 726 N CYS A 47 -0.731 -2.973 -2.564 1.00 1.00 N ATOM 727 CA CYS A 47 -0.912 -1.737 -1.810 1.00 1.00 C ATOM 728 C CYS A 47 -1.933 -1.930 -0.692 1.00 1.00 C ATOM 729 O CYS A 47 -3.139 -1.981 -0.939 1.00 1.00 O ATOM 730 CB CYS A 47 -1.385 -0.623 -2.745 1.00 1.00 C ATOM 731 SG CYS A 47 -0.299 -0.548 -4.191 1.00 1.00 S ATOM 0 H CYS A 47 -1.220 -3.001 -3.459 1.00 1.00 H new ATOM 0 HA CYS A 47 0.045 -1.462 -1.367 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.413 -0.808 -3.058 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.378 0.333 -2.222 1.00 1.00 H new ATOM 0 HG CYS A 47 -0.988 -0.188 -5.233 1.00 1.00 H new ATOM 736 N ILE A 48 -1.444 -2.033 0.540 1.00 1.00 N ATOM 737 CA ILE A 48 -2.323 -2.214 1.688 1.00 1.00 C ATOM 738 C ILE A 48 -2.440 -0.918 2.484 1.00 1.00 C ATOM 739 O ILE A 48 -1.512 -0.528 3.192 1.00 1.00 O ATOM 740 CB ILE A 48 -1.784 -3.321 2.596 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.484 -4.567 1.758 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.828 -3.663 3.659 1.00 1.00 C ATOM 743 CD1 ILE A 48 -1.097 -5.722 2.683 1.00 1.00 C ATOM 0 H ILE A 48 -0.450 -1.994 0.767 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.310 -2.495 1.320 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.870 -2.979 3.081 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.357 -4.839 1.165 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.675 -4.361 1.057 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.444 -4.452 4.306 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -3.043 -2.777 4.256 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.742 -4.005 3.174 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.883 -6.609 2.087 1.00 1.00 H new ATOM 0 HD12 ILE A 48 -0.211 -5.448 3.256 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.920 -5.933 3.366 1.00 1.00 H new ATOM 755 N CYS A 49 -3.587 -0.255 2.364 1.00 1.00 N ATOM 756 CA CYS A 49 -3.811 1.001 3.073 1.00 1.00 C ATOM 757 C CYS A 49 -4.032 0.744 4.560 1.00 1.00 C ATOM 758 O CYS A 49 -4.903 -0.037 4.943 1.00 1.00 O ATOM 759 CB CYS A 49 -5.029 1.716 2.492 1.00 1.00 C ATOM 760 SG CYS A 49 -4.797 1.962 0.713 1.00 1.00 S ATOM 0 H CYS A 49 -4.370 -0.563 1.787 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.928 1.629 2.951 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.929 1.129 2.674 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -5.170 2.677 2.987 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.624 1.202 0.058 1.00 1.00 H new ATOM 765 N ASP A 50 -3.232 1.402 5.395 1.00 1.00 N ATOM 766 CA ASP A 50 -3.349 1.236 6.841 1.00 1.00 C ATOM 767 C ASP A 50 -4.048 2.431 7.477 1.00 1.00 C ATOM 768 O ASP A 50 -3.893 3.564 7.025 1.00 1.00 O ATOM 769 CB ASP A 50 -1.962 1.094 7.465 1.00 1.00 C ATOM 770 CG ASP A 50 -1.226 2.428 7.381 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.878 3.451 7.517 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.021 2.409 7.188 1.00 1.00 O ATOM 0 H ASP A 50 -2.502 2.050 5.099 1.00 1.00 H new ATOM 0 HA ASP A 50 -3.939 0.338 7.024 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.050 0.780 8.505 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.396 0.321 6.946 1.00 1.00 H new ATOM 777 N TYR A 51 -4.803 2.173 8.541 1.00 1.00 N ATOM 778 CA TYR A 51 -5.494 3.247 9.248 1.00 1.00 C ATOM 779 C TYR A 51 -4.857 3.475 10.612 1.00 1.00 C ATOM 780 O TYR A 51 -5.168 2.775 11.573 1.00 1.00 O ATOM 781 CB TYR A 51 -6.976 2.908 9.442 1.00 1.00 C ATOM 782 CG TYR A 51 -7.707 3.031 8.129 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.328 2.237 7.042 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.768 3.936 8.000 1.00 1.00 C ATOM 785 CE1 TYR A 51 -8.010 2.348 5.825 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.450 4.046 6.783 1.00 1.00 C ATOM 787 CZ TYR A 51 -9.070 3.252 5.695 1.00 1.00 C ATOM 788 OH TYR A 51 -9.742 3.359 4.495 1.00 1.00 O ATOM 0 H TYR A 51 -4.951 1.241 8.929 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.410 4.151 8.645 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.078 1.895 9.832 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.418 3.579 10.179 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.510 1.539 7.142 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.060 4.549 8.840 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.718 1.735 4.985 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.269 4.743 6.683 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.450 4.031 4.576 1.00 1.00 H new ATOM 798 N CYS A 52 -3.971 4.460 10.691 1.00 1.00 N ATOM 799 CA CYS A 52 -3.314 4.782 11.952 1.00 1.00 C ATOM 800 C CYS A 52 -2.212 3.776 12.289 1.00 1.00 C ATOM 801 O CYS A 52 -1.040 4.138 12.384 1.00 1.00 O ATOM 802 CB CYS A 52 -4.350 4.796 13.076 1.00 1.00 C ATOM 803 SG CYS A 52 -5.899 5.492 12.450 1.00 1.00 S ATOM 0 H CYS A 52 -3.692 5.046 9.904 1.00 1.00 H new ATOM 0 HA CYS A 52 -2.853 5.764 11.850 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -4.516 3.784 13.447 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -3.985 5.387 13.916 1.00 1.00 H new ATOM 0 HG CYS A 52 -6.785 5.504 13.401 1.00 1.00 H new ATOM 808 N GLU A 53 -2.597 2.519 12.486 1.00 1.00 N ATOM 809 CA GLU A 53 -1.628 1.479 12.821 1.00 1.00 C ATOM 810 C GLU A 53 -1.028 0.866 11.560 1.00 1.00 C ATOM 811 O GLU A 53 -1.728 0.225 10.776 1.00 1.00 O ATOM 812 CB GLU A 53 -2.301 0.385 13.654 1.00 1.00 C ATOM 813 CG GLU A 53 -2.859 0.994 14.942 1.00 1.00 C ATOM 814 CD GLU A 53 -1.717 1.498 15.818 1.00 1.00 C ATOM 815 OE1 GLU A 53 -0.594 1.083 15.589 1.00 1.00 O ATOM 816 OE2 GLU A 53 -1.984 2.290 16.707 1.00 1.00 O ATOM 0 H GLU A 53 -3.563 2.197 12.421 1.00 1.00 H new ATOM 0 HA GLU A 53 -0.826 1.936 13.400 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -3.104 -0.080 13.082 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -1.583 -0.400 13.892 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -3.535 1.815 14.703 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -3.442 0.249 15.483 1.00 1.00 H new ATOM 823 N TYR A 54 0.274 1.066 11.374 1.00 1.00 N ATOM 824 CA TYR A 54 0.961 0.523 10.207 1.00 1.00 C ATOM 825 C TYR A 54 1.815 -0.678 10.601 1.00 1.00 C ATOM 826 CB TYR A 54 1.850 1.599 9.578 1.00 1.00 C ATOM 827 CG TYR A 54 3.002 1.905 10.504 1.00 1.00 C ATOM 828 CD1 TYR A 54 2.875 2.909 11.472 1.00 1.00 C ATOM 829 CD2 TYR A 54 4.199 1.187 10.394 1.00 1.00 C ATOM 830 CE1 TYR A 54 3.943 3.194 12.330 1.00 1.00 C ATOM 831 CE2 TYR A 54 5.268 1.472 11.253 1.00 1.00 C ATOM 832 CZ TYR A 54 5.139 2.476 12.221 1.00 1.00 C ATOM 833 OH TYR A 54 6.193 2.757 13.067 1.00 1.00 O ATOM 0 H TYR A 54 0.870 1.595 12.011 1.00 1.00 H new ATOM 0 HA TYR A 54 0.212 0.201 9.483 1.00 1.00 H new ATOM 0 HB2 TYR A 54 2.226 1.257 8.614 1.00 1.00 H new ATOM 0 HB3 TYR A 54 1.269 2.502 9.392 1.00 1.00 H new ATOM 0 HD1 TYR A 54 1.952 3.464 11.556 1.00 1.00 H new ATOM 0 HD2 TYR A 54 4.298 0.413 9.647 1.00 1.00 H new ATOM 0 HE1 TYR A 54 3.844 3.968 13.076 1.00 1.00 H new ATOM 0 HE2 TYR A 54 6.191 0.918 11.169 1.00 1.00 H new ATOM 0 HH TYR A 54 6.947 2.167 12.858 1.00 1.00 H new TER 843 TYR A 54