USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 262 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 25 LYS NZ :NH3+ -142:sc= -0.0766 (180deg=-0.416) USER MOD Set 1.2: A 26 ASN : amide:sc= 0 X(o=-0.077,f=-0.077) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 160:sc= -0.945 USER MOD Single : A 13 LYS NZ :NH3+ -149:sc= -0.252 (180deg=-0.794) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.657 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -1.5 K(o=-1.5,f=-8.1!) USER MOD Single : A 29 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-2.2) USER MOD Single : A 30 ASN : amide:sc= -0.066 X(o=-0.066,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 35 MET CE :methyl 167:sc= 0 (180deg=-0.339) USER MOD Single : A 38 LYS NZ :NH3+ 178:sc= -0.984 (180deg=-1.07) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 62 N CYS A 5 -3.216 6.488 -2.600 1.00 0.00 N ATOM 63 CA CYS A 5 -2.358 5.813 -1.633 1.00 0.00 C ATOM 64 C CYS A 5 -0.952 5.616 -2.195 1.00 0.00 C ATOM 65 O CYS A 5 0.017 5.509 -1.444 1.00 0.00 O ATOM 66 CB CYS A 5 -2.959 4.461 -1.242 1.00 0.00 C ATOM 67 SG CYS A 5 -4.400 4.583 -0.133 1.00 0.00 S ATOM 0 HA CYS A 5 -2.289 6.442 -0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.254 3.931 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.190 3.860 -0.757 1.00 0.00 H new ATOM 72 N VAL A 6 -0.849 5.570 -3.521 1.00 0.00 N ATOM 73 CA VAL A 6 0.438 5.386 -4.187 1.00 0.00 C ATOM 74 C VAL A 6 1.498 6.331 -3.628 1.00 0.00 C ATOM 75 O VAL A 6 2.689 6.016 -3.635 1.00 0.00 O ATOM 76 CB VAL A 6 0.321 5.609 -5.703 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.606 5.201 -6.404 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.872 4.853 -6.273 1.00 0.00 C ATOM 0 H VAL A 6 -1.642 5.658 -4.156 1.00 0.00 H new ATOM 0 HA VAL A 6 0.742 4.357 -3.997 1.00 0.00 H new ATOM 0 HB VAL A 6 0.159 6.672 -5.879 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.504 5.366 -7.477 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.434 5.798 -6.022 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.803 4.145 -6.217 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.933 5.027 -7.347 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.751 3.786 -6.084 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.787 5.204 -5.796 1.00 0.00 H new ATOM 88 N ASP A 7 1.060 7.489 -3.148 1.00 0.00 N ATOM 89 CA ASP A 7 1.975 8.479 -2.587 1.00 0.00 C ATOM 90 C ASP A 7 1.734 8.668 -1.091 1.00 0.00 C ATOM 91 O ASP A 7 2.644 9.037 -0.349 1.00 0.00 O ATOM 92 CB ASP A 7 1.815 9.817 -3.312 1.00 0.00 C ATOM 93 CG ASP A 7 2.883 10.819 -2.920 1.00 0.00 C ATOM 94 OD1 ASP A 7 2.671 11.558 -1.936 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.931 10.865 -3.597 1.00 0.00 O ATOM 0 H ASP A 7 0.079 7.766 -3.135 1.00 0.00 H new ATOM 0 HA ASP A 7 2.992 8.113 -2.726 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.855 9.651 -4.389 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.832 10.232 -3.090 1.00 0.00 H new ATOM 100 N LYS A 8 0.504 8.417 -0.654 1.00 0.00 N ATOM 101 CA LYS A 8 0.145 8.564 0.752 1.00 0.00 C ATOM 102 C LYS A 8 0.856 7.524 1.615 1.00 0.00 C ATOM 103 O LYS A 8 1.727 7.861 2.418 1.00 0.00 O ATOM 104 CB LYS A 8 -1.369 8.440 0.929 1.00 0.00 C ATOM 105 CG LYS A 8 -1.939 9.388 1.973 1.00 0.00 C ATOM 106 CD LYS A 8 -2.220 8.670 3.284 1.00 0.00 C ATOM 107 CE LYS A 8 -3.600 8.030 3.287 1.00 0.00 C ATOM 108 NZ LYS A 8 -4.444 8.536 4.405 1.00 0.00 N ATOM 0 H LYS A 8 -0.262 8.110 -1.254 1.00 0.00 H new ATOM 0 HA LYS A 8 0.464 9.554 1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.855 8.631 -0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.611 7.415 1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.237 10.204 2.147 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.860 9.834 1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.463 7.904 3.450 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.144 9.377 4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.096 8.232 2.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.498 6.948 3.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.376 8.076 4.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.983 8.321 5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.563 9.565 4.312 1.00 0.00 H new ATOM 122 N SER A 9 0.475 6.262 1.449 1.00 0.00 N ATOM 123 CA SER A 9 1.072 5.174 2.217 1.00 0.00 C ATOM 124 C SER A 9 2.451 4.808 1.675 1.00 0.00 C ATOM 125 O SER A 9 2.776 5.103 0.525 1.00 0.00 O ATOM 126 CB SER A 9 0.161 3.947 2.192 1.00 0.00 C ATOM 127 OG SER A 9 0.331 3.162 3.361 1.00 0.00 O ATOM 0 H SER A 9 -0.245 5.967 0.789 1.00 0.00 H new ATOM 0 HA SER A 9 1.188 5.515 3.246 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.879 4.264 2.111 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.381 3.345 1.310 1.00 0.00 H new ATOM 0 HG SER A 9 -0.452 2.586 3.485 1.00 0.00 H new ATOM 133 N ARG A 10 3.256 4.161 2.513 1.00 0.00 N ATOM 134 CA ARG A 10 4.597 3.749 2.124 1.00 0.00 C ATOM 135 C ARG A 10 4.616 2.275 1.729 1.00 0.00 C ATOM 136 O ARG A 10 3.863 1.468 2.272 1.00 0.00 O ATOM 137 CB ARG A 10 5.580 3.997 3.271 1.00 0.00 C ATOM 138 CG ARG A 10 6.996 3.525 2.976 1.00 0.00 C ATOM 139 CD ARG A 10 8.021 4.604 3.286 1.00 0.00 C ATOM 140 NE ARG A 10 8.028 5.658 2.273 1.00 0.00 N ATOM 141 CZ ARG A 10 9.039 6.505 2.090 1.00 0.00 C ATOM 142 NH1 ARG A 10 10.126 6.426 2.846 1.00 0.00 N ATOM 143 NH2 ARG A 10 8.961 7.433 1.146 1.00 0.00 N ATOM 0 H ARG A 10 3.000 3.911 3.468 1.00 0.00 H new ATOM 0 HA ARG A 10 4.901 4.342 1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.601 5.063 3.495 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.217 3.490 4.165 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.214 2.635 3.566 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.074 3.239 1.927 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.805 5.040 4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.012 4.155 3.350 1.00 0.00 H new ATOM 0 HE ARG A 10 7.210 5.750 1.671 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.191 5.713 3.573 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.897 7.078 2.701 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.128 7.497 0.562 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.734 8.083 1.004 1.00 0.00 H new ATOM 157 N CYS A 11 5.479 1.933 0.779 1.00 0.00 N ATOM 158 CA CYS A 11 5.593 0.558 0.310 1.00 0.00 C ATOM 159 C CYS A 11 7.020 0.042 0.469 1.00 0.00 C ATOM 160 O CYS A 11 7.963 0.822 0.596 1.00 0.00 O ATOM 161 CB CYS A 11 5.169 0.469 -1.159 1.00 0.00 C ATOM 162 SG CYS A 11 3.588 -0.396 -1.425 1.00 0.00 S ATOM 0 H CYS A 11 6.110 2.589 0.319 1.00 0.00 H new ATOM 0 HA CYS A 11 4.934 -0.064 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.092 1.477 -1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.950 -0.043 -1.721 1.00 0.00 H new ATOM 167 N ALA A 12 7.169 -1.279 0.452 1.00 0.00 N ATOM 168 CA ALA A 12 8.479 -1.901 0.584 1.00 0.00 C ATOM 169 C ALA A 12 9.118 -2.091 -0.786 1.00 0.00 C ATOM 170 O ALA A 12 8.570 -1.655 -1.797 1.00 0.00 O ATOM 171 CB ALA A 12 8.361 -3.234 1.309 1.00 0.00 C ATOM 0 H ALA A 12 6.398 -1.938 0.348 1.00 0.00 H new ATOM 0 HA ALA A 12 9.119 -1.243 1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.348 -3.687 1.400 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.943 -3.072 2.302 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.707 -3.899 0.744 1.00 0.00 H new ATOM 177 N LYS A 13 10.276 -2.745 -0.821 1.00 0.00 N ATOM 178 CA LYS A 13 10.978 -2.989 -2.068 1.00 0.00 C ATOM 179 C LYS A 13 10.037 -3.546 -3.133 1.00 0.00 C ATOM 180 O LYS A 13 9.961 -3.024 -4.245 1.00 0.00 O ATOM 181 CB LYS A 13 12.125 -3.957 -1.812 1.00 0.00 C ATOM 182 CG LYS A 13 13.355 -3.683 -2.656 1.00 0.00 C ATOM 183 CD LYS A 13 14.579 -4.398 -2.108 1.00 0.00 C ATOM 184 CE LYS A 13 14.831 -4.053 -0.647 1.00 0.00 C ATOM 185 NZ LYS A 13 14.339 -5.119 0.268 1.00 0.00 N ATOM 0 H LYS A 13 10.746 -3.115 0.006 1.00 0.00 H new ATOM 0 HA LYS A 13 11.372 -2.044 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.400 -3.909 -0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.781 -4.973 -2.006 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.173 -4.005 -3.681 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.544 -2.610 -2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.446 -5.475 -2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.453 -4.128 -2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.899 -3.903 -0.488 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.338 -3.111 -0.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.036 -4.692 1.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.534 -5.609 -0.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.103 -5.801 0.449 1.00 0.00 H new ATOM 199 N TYR A 14 9.313 -4.603 -2.779 1.00 0.00 N ATOM 200 CA TYR A 14 8.366 -5.227 -3.699 1.00 0.00 C ATOM 201 C TYR A 14 7.723 -6.455 -3.069 1.00 0.00 C ATOM 202 O TYR A 14 8.340 -7.149 -2.262 1.00 0.00 O ATOM 203 CB TYR A 14 9.048 -5.620 -5.015 1.00 0.00 C ATOM 204 CG TYR A 14 10.536 -5.874 -4.894 1.00 0.00 C ATOM 205 CD1 TYR A 14 11.037 -6.724 -3.916 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.436 -5.265 -5.758 1.00 0.00 C ATOM 207 CE1 TYR A 14 12.394 -6.958 -3.803 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.794 -5.495 -5.653 1.00 0.00 C ATOM 209 CZ TYR A 14 13.269 -6.342 -4.673 1.00 0.00 C ATOM 210 OH TYR A 14 14.621 -6.574 -4.564 1.00 0.00 O ATOM 0 H TYR A 14 9.363 -5.046 -1.862 1.00 0.00 H new ATOM 0 HA TYR A 14 7.590 -4.492 -3.914 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.569 -6.518 -5.405 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.885 -4.828 -5.746 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.355 -7.209 -3.233 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.068 -4.600 -6.525 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.768 -7.621 -3.037 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.480 -5.014 -6.334 1.00 0.00 H new ATOM 0 HH TYR A 14 15.097 -6.065 -5.253 1.00 0.00 H new ATOM 220 N GLY A 15 6.477 -6.719 -3.448 1.00 0.00 N ATOM 221 CA GLY A 15 5.770 -7.869 -2.914 1.00 0.00 C ATOM 222 C GLY A 15 4.480 -7.494 -2.209 1.00 0.00 C ATOM 223 O GLY A 15 3.780 -6.571 -2.626 1.00 0.00 O ATOM 0 H GLY A 15 5.945 -6.159 -4.114 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.546 -8.561 -3.726 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.420 -8.396 -2.216 1.00 0.00 H new ATOM 227 N TYR A 16 4.164 -8.218 -1.140 1.00 0.00 N ATOM 228 CA TYR A 16 2.948 -7.968 -0.373 1.00 0.00 C ATOM 229 C TYR A 16 3.206 -6.985 0.766 1.00 0.00 C ATOM 230 O TYR A 16 4.322 -6.888 1.276 1.00 0.00 O ATOM 231 CB TYR A 16 2.400 -9.283 0.189 1.00 0.00 C ATOM 232 CG TYR A 16 0.948 -9.210 0.609 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.572 -8.533 1.762 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.044 -9.820 -0.148 1.00 0.00 C ATOM 235 CE1 TYR A 16 -0.754 -8.467 2.149 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.371 -9.758 0.233 1.00 0.00 C ATOM 237 CZ TYR A 16 -1.720 -9.081 1.382 1.00 0.00 C ATOM 238 OH TYR A 16 -3.041 -9.017 1.764 1.00 0.00 O ATOM 0 H TYR A 16 4.735 -8.985 -0.784 1.00 0.00 H new ATOM 0 HA TYR A 16 2.211 -7.527 -1.044 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.512 -10.064 -0.564 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.002 -9.579 1.048 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.327 -8.051 2.366 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.226 -10.351 -1.049 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.031 -7.937 3.048 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.131 -10.238 -0.366 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.593 -9.500 1.114 1.00 0.00 H new ATOM 248 N TYR A 17 2.163 -6.261 1.160 1.00 0.00 N ATOM 249 CA TYR A 17 2.266 -5.287 2.241 1.00 0.00 C ATOM 250 C TYR A 17 0.884 -4.948 2.792 1.00 0.00 C ATOM 251 O TYR A 17 0.057 -4.356 2.099 1.00 0.00 O ATOM 252 CB TYR A 17 2.963 -4.019 1.748 1.00 0.00 C ATOM 253 CG TYR A 17 3.719 -3.280 2.830 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.558 -3.960 3.704 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.595 -1.903 2.974 1.00 0.00 C ATOM 256 CE1 TYR A 17 5.251 -3.287 4.693 1.00 0.00 C ATOM 257 CE2 TYR A 17 4.286 -1.224 3.960 1.00 0.00 C ATOM 258 CZ TYR A 17 5.112 -1.920 4.817 1.00 0.00 C ATOM 259 OH TYR A 17 5.800 -1.249 5.800 1.00 0.00 O ATOM 0 H TYR A 17 1.234 -6.331 0.745 1.00 0.00 H new ATOM 0 HA TYR A 17 2.860 -5.725 3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.656 -4.283 0.949 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.218 -3.350 1.316 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.670 -5.030 3.609 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.948 -1.355 2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.899 -3.829 5.366 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.179 -0.154 4.059 1.00 0.00 H new ATOM 0 HH TYR A 17 5.592 -0.293 5.750 1.00 0.00 H new ATOM 269 N GLN A 18 0.640 -5.334 4.041 1.00 0.00 N ATOM 270 CA GLN A 18 -0.644 -5.078 4.687 1.00 0.00 C ATOM 271 C GLN A 18 -1.020 -3.600 4.619 1.00 0.00 C ATOM 272 O GLN A 18 -2.200 -3.251 4.625 1.00 0.00 O ATOM 273 CB GLN A 18 -0.602 -5.538 6.145 1.00 0.00 C ATOM 274 CG GLN A 18 -1.920 -6.113 6.641 1.00 0.00 C ATOM 275 CD GLN A 18 -1.727 -7.184 7.696 1.00 0.00 C ATOM 276 OE1 GLN A 18 -2.025 -8.356 7.470 1.00 0.00 O ATOM 277 NE2 GLN A 18 -1.226 -6.784 8.859 1.00 0.00 N ATOM 0 H GLN A 18 1.315 -5.826 4.627 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.405 -5.645 4.150 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.178 -6.291 6.257 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.323 -4.694 6.776 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.531 -5.309 7.052 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.469 -6.533 5.798 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.993 -5.801 9.003 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.074 -7.459 9.608 1.00 0.00 H new ATOM 286 N GLU A 19 -0.012 -2.735 4.556 1.00 0.00 N ATOM 287 CA GLU A 19 -0.247 -1.296 4.489 1.00 0.00 C ATOM 288 C GLU A 19 -0.989 -0.924 3.210 1.00 0.00 C ATOM 289 O GLU A 19 -2.131 -0.467 3.255 1.00 0.00 O ATOM 290 CB GLU A 19 1.080 -0.537 4.568 1.00 0.00 C ATOM 291 CG GLU A 19 1.027 0.688 5.466 1.00 0.00 C ATOM 292 CD GLU A 19 2.324 0.918 6.215 1.00 0.00 C ATOM 293 OE1 GLU A 19 3.330 1.274 5.567 1.00 0.00 O ATOM 294 OE2 GLU A 19 2.333 0.741 7.452 1.00 0.00 O ATOM 0 H GLU A 19 0.972 -3.004 4.550 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.868 -1.014 5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.854 -1.212 4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.373 -0.229 3.564 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.800 1.567 4.863 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.213 0.574 6.182 1.00 0.00 H new ATOM 301 N CYS A 20 -0.336 -1.127 2.069 1.00 0.00 N ATOM 302 CA CYS A 20 -0.935 -0.817 0.774 1.00 0.00 C ATOM 303 C CYS A 20 -2.301 -1.481 0.641 1.00 0.00 C ATOM 304 O CYS A 20 -3.278 -0.851 0.236 1.00 0.00 O ATOM 305 CB CYS A 20 -0.018 -1.290 -0.355 1.00 0.00 C ATOM 306 SG CYS A 20 -0.355 -0.528 -1.979 1.00 0.00 S ATOM 0 H CYS A 20 0.610 -1.505 2.015 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.063 0.263 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.015 -1.081 -0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.109 -2.372 -0.450 1.00 0.00 H new ATOM 311 N GLN A 21 -2.354 -2.761 0.987 1.00 0.00 N ATOM 312 CA GLN A 21 -3.592 -3.532 0.916 1.00 0.00 C ATOM 313 C GLN A 21 -4.727 -2.825 1.654 1.00 0.00 C ATOM 314 O GLN A 21 -5.788 -2.566 1.083 1.00 0.00 O ATOM 315 CB GLN A 21 -3.378 -4.926 1.514 1.00 0.00 C ATOM 316 CG GLN A 21 -3.093 -6.001 0.478 1.00 0.00 C ATOM 317 CD GLN A 21 -4.249 -6.211 -0.481 1.00 0.00 C ATOM 318 OE1 GLN A 21 -4.059 -6.264 -1.696 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.454 -6.335 0.061 1.00 0.00 N ATOM 0 H GLN A 21 -1.549 -3.291 1.322 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.870 -3.624 -0.134 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.548 -4.885 2.219 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.265 -5.208 2.082 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.202 -5.728 -0.088 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -2.872 -6.940 0.986 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.565 -6.285 1.074 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.269 -6.481 -0.535 1.00 0.00 H new ATOM 328 N ASP A 22 -4.498 -2.524 2.928 1.00 0.00 N ATOM 329 CA ASP A 22 -5.502 -1.855 3.750 1.00 0.00 C ATOM 330 C ASP A 22 -5.894 -0.507 3.154 1.00 0.00 C ATOM 331 O ASP A 22 -7.063 -0.126 3.181 1.00 0.00 O ATOM 332 CB ASP A 22 -4.979 -1.665 5.175 1.00 0.00 C ATOM 333 CG ASP A 22 -5.374 -2.805 6.093 1.00 0.00 C ATOM 334 OD1 ASP A 22 -5.363 -3.967 5.634 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.695 -2.536 7.270 1.00 0.00 O ATOM 0 H ASP A 22 -3.626 -2.732 3.414 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.390 -2.487 3.776 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.893 -1.581 5.152 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.363 -0.728 5.578 1.00 0.00 H new ATOM 340 N CYS A 23 -4.912 0.208 2.619 1.00 0.00 N ATOM 341 CA CYS A 23 -5.152 1.512 2.020 1.00 0.00 C ATOM 342 C CYS A 23 -6.165 1.421 0.885 1.00 0.00 C ATOM 343 O CYS A 23 -7.196 2.091 0.900 1.00 0.00 O ATOM 344 CB CYS A 23 -3.843 2.084 1.495 1.00 0.00 C ATOM 345 SG CYS A 23 -3.703 3.895 1.645 1.00 0.00 S ATOM 0 H CYS A 23 -3.939 -0.096 2.589 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.560 2.169 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.016 1.621 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.734 1.808 0.446 1.00 0.00 H new ATOM 350 N CYS A 24 -5.853 0.590 -0.101 1.00 0.00 N ATOM 351 CA CYS A 24 -6.720 0.403 -1.260 1.00 0.00 C ATOM 352 C CYS A 24 -8.144 0.031 -0.846 1.00 0.00 C ATOM 353 O CYS A 24 -9.095 0.761 -1.130 1.00 0.00 O ATOM 354 CB CYS A 24 -6.144 -0.682 -2.169 1.00 0.00 C ATOM 355 SG CYS A 24 -6.782 -0.642 -3.874 1.00 0.00 S ATOM 0 H CYS A 24 -5.000 0.031 -0.122 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.765 1.349 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.059 -0.579 -2.196 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.361 -1.658 -1.734 1.00 0.00 H new ATOM 360 N LYS A 25 -8.286 -1.116 -0.184 1.00 0.00 N ATOM 361 CA LYS A 25 -9.594 -1.594 0.258 1.00 0.00 C ATOM 362 C LYS A 25 -10.392 -0.493 0.955 1.00 0.00 C ATOM 363 O LYS A 25 -11.610 -0.406 0.797 1.00 0.00 O ATOM 364 CB LYS A 25 -9.431 -2.794 1.194 1.00 0.00 C ATOM 365 CG LYS A 25 -8.722 -2.463 2.497 1.00 0.00 C ATOM 366 CD LYS A 25 -8.817 -3.612 3.488 1.00 0.00 C ATOM 367 CE LYS A 25 -9.916 -3.375 4.511 1.00 0.00 C ATOM 368 NZ LYS A 25 -9.609 -2.219 5.398 1.00 0.00 N ATOM 0 H LYS A 25 -7.510 -1.732 0.058 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.150 -1.900 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.416 -3.203 1.421 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.874 -3.574 0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.674 -2.240 2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.161 -1.566 2.934 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.011 -4.541 2.952 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.862 -3.733 3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.860 -3.196 3.995 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.048 -4.272 5.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.924 -2.431 6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.584 -2.044 5.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.105 -1.373 5.050 1.00 0.00 H new ATOM 382 N ASN A 26 -9.703 0.345 1.721 1.00 0.00 N ATOM 383 CA ASN A 26 -10.357 1.437 2.435 1.00 0.00 C ATOM 384 C ASN A 26 -10.709 2.579 1.486 1.00 0.00 C ATOM 385 O ASN A 26 -11.617 3.365 1.755 1.00 0.00 O ATOM 386 CB ASN A 26 -9.456 1.953 3.557 1.00 0.00 C ATOM 387 CG ASN A 26 -10.189 2.078 4.878 1.00 0.00 C ATOM 388 OD1 ASN A 26 -10.960 3.014 5.087 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.950 1.133 5.779 1.00 0.00 N ATOM 0 H ASN A 26 -8.695 0.290 1.864 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.280 1.051 2.867 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.609 1.278 3.678 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.052 2.925 3.276 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.414 1.165 6.687 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.303 0.375 5.563 1.00 0.00 H new ATOM 396 N ALA A 27 -9.984 2.663 0.375 1.00 0.00 N ATOM 397 CA ALA A 27 -10.221 3.707 -0.612 1.00 0.00 C ATOM 398 C ALA A 27 -11.492 3.428 -1.402 1.00 0.00 C ATOM 399 O ALA A 27 -12.187 4.348 -1.832 1.00 0.00 O ATOM 400 CB ALA A 27 -9.029 3.827 -1.551 1.00 0.00 C ATOM 0 H ALA A 27 -9.228 2.021 0.137 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.349 4.652 -0.085 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.220 4.611 -2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.137 4.077 -0.977 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.875 2.879 -2.066 1.00 0.00 H new ATOM 406 N GLY A 28 -11.790 2.147 -1.586 1.00 0.00 N ATOM 407 CA GLY A 28 -12.975 1.759 -2.320 1.00 0.00 C ATOM 408 C GLY A 28 -12.705 0.644 -3.312 1.00 0.00 C ATOM 409 O GLY A 28 -13.300 0.607 -4.388 1.00 0.00 O ATOM 0 H GLY A 28 -11.229 1.370 -1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.744 1.438 -1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.370 2.625 -2.851 1.00 0.00 H new ATOM 413 N HIS A 29 -11.805 -0.264 -2.950 1.00 0.00 N ATOM 414 CA HIS A 29 -11.458 -1.381 -3.819 1.00 0.00 C ATOM 415 C HIS A 29 -11.225 -2.651 -2.998 1.00 0.00 C ATOM 416 O HIS A 29 -11.815 -2.823 -1.932 1.00 0.00 O ATOM 417 CB HIS A 29 -10.216 -1.036 -4.644 1.00 0.00 C ATOM 418 CG HIS A 29 -10.221 0.359 -5.190 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.178 0.820 -6.070 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.381 1.398 -4.973 1.00 0.00 C ATOM 421 CE1 HIS A 29 -10.924 2.081 -6.372 1.00 0.00 C ATOM 422 NE2 HIS A 29 -9.839 2.455 -5.719 1.00 0.00 N ATOM 0 H HIS A 29 -11.304 -0.248 -2.062 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.289 -1.567 -4.499 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.330 -1.170 -4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.134 -1.740 -5.472 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.512 1.396 -4.332 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.505 2.700 -7.039 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.411 3.380 -5.762 1.00 0.00 H new ATOM 431 N ASN A 30 -10.368 -3.539 -3.498 1.00 0.00 N ATOM 432 CA ASN A 30 -10.070 -4.787 -2.805 1.00 0.00 C ATOM 433 C ASN A 30 -8.671 -4.753 -2.195 1.00 0.00 C ATOM 434 O ASN A 30 -8.495 -5.031 -1.009 1.00 0.00 O ATOM 435 CB ASN A 30 -10.189 -5.969 -3.769 1.00 0.00 C ATOM 436 CG ASN A 30 -10.316 -7.295 -3.046 1.00 0.00 C ATOM 437 OD1 ASN A 30 -9.490 -8.192 -3.220 1.00 0.00 O ATOM 438 ND2 ASN A 30 -11.355 -7.427 -2.230 1.00 0.00 N ATOM 0 H ASN A 30 -9.869 -3.416 -4.379 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.794 -4.907 -1.999 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -11.058 -5.824 -4.411 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.313 -5.995 -4.418 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.493 -8.298 -1.717 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.015 -6.658 -2.116 1.00 0.00 H new ATOM 445 N GLY A 31 -7.680 -4.413 -3.011 1.00 0.00 N ATOM 446 CA GLY A 31 -6.314 -4.352 -2.530 1.00 0.00 C ATOM 447 C GLY A 31 -5.336 -3.949 -3.615 1.00 0.00 C ATOM 448 O GLY A 31 -5.700 -3.249 -4.558 1.00 0.00 O ATOM 0 H GLY A 31 -7.799 -4.179 -3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.253 -3.640 -1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.029 -5.325 -2.131 1.00 0.00 H new ATOM 452 N GLY A 32 -4.091 -4.394 -3.481 1.00 0.00 N ATOM 453 CA GLY A 32 -3.076 -4.067 -4.464 1.00 0.00 C ATOM 454 C GLY A 32 -1.752 -4.751 -4.182 1.00 0.00 C ATOM 455 O GLY A 32 -1.719 -5.841 -3.610 1.00 0.00 O ATOM 0 H GLY A 32 -3.767 -4.976 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.427 -4.357 -5.454 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.927 -2.987 -4.482 1.00 0.00 H new ATOM 459 N THR A 33 -0.658 -4.110 -4.582 1.00 0.00 N ATOM 460 CA THR A 33 0.673 -4.664 -4.369 1.00 0.00 C ATOM 461 C THR A 33 1.714 -3.556 -4.251 1.00 0.00 C ATOM 462 O THR A 33 1.492 -2.428 -4.700 1.00 0.00 O ATOM 463 CB THR A 33 1.044 -5.607 -5.514 1.00 0.00 C ATOM 464 OG1 THR A 33 2.396 -6.016 -5.410 1.00 0.00 O ATOM 465 CG2 THR A 33 0.855 -4.990 -6.883 1.00 0.00 C ATOM 0 H THR A 33 -0.668 -3.207 -5.055 1.00 0.00 H new ATOM 0 HA THR A 33 0.659 -5.224 -3.434 1.00 0.00 H new ATOM 0 HB THR A 33 0.367 -6.456 -5.419 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.613 -6.620 -6.151 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.136 -5.712 -7.650 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.190 -4.710 -7.015 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.482 -4.103 -6.972 1.00 0.00 H new ATOM 473 N CYS A 34 2.850 -3.883 -3.644 1.00 0.00 N ATOM 474 CA CYS A 34 3.926 -2.928 -3.464 1.00 0.00 C ATOM 475 C CYS A 34 4.933 -3.032 -4.606 1.00 0.00 C ATOM 476 O CYS A 34 5.594 -4.057 -4.773 1.00 0.00 O ATOM 477 CB CYS A 34 4.620 -3.187 -2.128 1.00 0.00 C ATOM 478 SG CYS A 34 3.927 -2.266 -0.712 1.00 0.00 S ATOM 0 H CYS A 34 3.045 -4.811 -3.267 1.00 0.00 H new ATOM 0 HA CYS A 34 3.508 -1.921 -3.466 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.569 -4.254 -1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.675 -2.932 -2.228 1.00 0.00 H new ATOM 483 N MET A 35 5.036 -1.965 -5.393 1.00 0.00 N ATOM 484 CA MET A 35 5.952 -1.929 -6.527 1.00 0.00 C ATOM 485 C MET A 35 7.024 -0.858 -6.341 1.00 0.00 C ATOM 486 O MET A 35 6.768 0.328 -6.537 1.00 0.00 O ATOM 487 CB MET A 35 5.175 -1.660 -7.816 1.00 0.00 C ATOM 488 CG MET A 35 4.577 -2.910 -8.440 1.00 0.00 C ATOM 489 SD MET A 35 3.126 -2.555 -9.449 1.00 0.00 S ATOM 490 CE MET A 35 3.751 -1.239 -10.491 1.00 0.00 C ATOM 0 H MET A 35 4.494 -1.111 -5.265 1.00 0.00 H new ATOM 0 HA MET A 35 6.446 -2.899 -6.591 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.374 -0.951 -7.606 1.00 0.00 H new ATOM 0 HB3 MET A 35 5.840 -1.186 -8.538 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.331 -3.401 -9.055 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.304 -3.610 -7.651 1.00 0.00 H new ATOM 0 HE1 MET A 35 3.060 -1.069 -11.316 1.00 0.00 H new ATOM 0 HE2 MET A 35 3.848 -0.325 -9.905 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.727 -1.521 -10.887 1.00 0.00 H new ATOM 500 N PHE A 36 8.229 -1.286 -5.979 1.00 0.00 N ATOM 501 CA PHE A 36 9.348 -0.370 -5.785 1.00 0.00 C ATOM 502 C PHE A 36 8.962 0.825 -4.909 1.00 0.00 C ATOM 503 O PHE A 36 8.966 1.969 -5.362 1.00 0.00 O ATOM 504 CB PHE A 36 9.861 0.110 -7.143 1.00 0.00 C ATOM 505 CG PHE A 36 10.953 1.137 -7.055 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.217 0.776 -6.634 1.00 0.00 C ATOM 507 CD2 PHE A 36 10.714 2.459 -7.395 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.230 1.712 -6.549 1.00 0.00 C ATOM 509 CE2 PHE A 36 11.722 3.402 -7.313 1.00 0.00 C ATOM 510 CZ PHE A 36 12.983 3.027 -6.889 1.00 0.00 C ATOM 0 H PHE A 36 8.456 -2.266 -5.813 1.00 0.00 H new ATOM 0 HA PHE A 36 10.139 -0.910 -5.265 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.228 -0.749 -7.705 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.028 0.528 -7.708 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.417 -0.251 -6.368 1.00 0.00 H new ATOM 0 HD2 PHE A 36 9.730 2.756 -7.727 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.214 1.415 -6.217 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.524 4.430 -7.580 1.00 0.00 H new ATOM 0 HZ PHE A 36 13.773 3.761 -6.824 1.00 0.00 H new ATOM 520 N PHE A 37 8.650 0.547 -3.649 1.00 0.00 N ATOM 521 CA PHE A 37 8.284 1.591 -2.695 1.00 0.00 C ATOM 522 C PHE A 37 7.041 2.364 -3.131 1.00 0.00 C ATOM 523 O PHE A 37 6.774 3.454 -2.625 1.00 0.00 O ATOM 524 CB PHE A 37 9.459 2.550 -2.499 1.00 0.00 C ATOM 525 CG PHE A 37 10.761 1.849 -2.219 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.783 0.662 -1.506 1.00 0.00 C ATOM 527 CD2 PHE A 37 11.960 2.375 -2.674 1.00 0.00 C ATOM 528 CE1 PHE A 37 11.973 0.012 -1.248 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.156 1.729 -2.419 1.00 0.00 C ATOM 530 CZ PHE A 37 13.162 0.545 -1.705 1.00 0.00 C ATOM 0 H PHE A 37 8.643 -0.396 -3.261 1.00 0.00 H new ATOM 0 HA PHE A 37 8.045 1.103 -1.750 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.570 3.164 -3.393 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.234 3.226 -1.674 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.856 0.239 -1.147 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.960 3.299 -3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.974 -0.912 -0.689 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.084 2.149 -2.777 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.095 0.038 -1.505 1.00 0.00 H new ATOM 540 N LYS A 38 6.274 1.797 -4.057 1.00 0.00 N ATOM 541 CA LYS A 38 5.057 2.442 -4.533 1.00 0.00 C ATOM 542 C LYS A 38 3.836 1.607 -4.159 1.00 0.00 C ATOM 543 O LYS A 38 3.882 0.381 -4.189 1.00 0.00 O ATOM 544 CB LYS A 38 5.121 2.647 -6.048 1.00 0.00 C ATOM 545 CG LYS A 38 4.913 4.088 -6.476 1.00 0.00 C ATOM 546 CD LYS A 38 4.998 4.235 -7.985 1.00 0.00 C ATOM 547 CE LYS A 38 5.154 5.689 -8.399 1.00 0.00 C ATOM 548 NZ LYS A 38 4.100 6.554 -7.803 1.00 0.00 N ATOM 0 H LYS A 38 6.473 0.896 -4.491 1.00 0.00 H new ATOM 0 HA LYS A 38 4.970 3.418 -4.056 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.090 2.305 -6.412 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.364 2.023 -6.523 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.940 4.435 -6.129 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.664 4.721 -6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.843 3.657 -8.360 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.100 3.820 -8.442 1.00 0.00 H new ATOM 0 HE2 LYS A 38 6.136 6.050 -8.092 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.112 5.763 -9.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.263 7.542 -8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.166 6.247 -8.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.134 6.478 -6.766 1.00 0.00 H new ATOM 562 N CYS A 39 2.748 2.274 -3.796 1.00 0.00 N ATOM 563 CA CYS A 39 1.526 1.578 -3.407 1.00 0.00 C ATOM 564 C CYS A 39 0.509 1.576 -4.544 1.00 0.00 C ATOM 565 O CYS A 39 -0.218 2.548 -4.742 1.00 0.00 O ATOM 566 CB CYS A 39 0.921 2.231 -2.161 1.00 0.00 C ATOM 567 SG CYS A 39 -0.615 1.444 -1.569 1.00 0.00 S ATOM 0 H CYS A 39 2.685 3.292 -3.762 1.00 0.00 H new ATOM 0 HA CYS A 39 1.783 0.543 -3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.659 2.208 -1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.718 3.280 -2.378 1.00 0.00 H new ATOM 572 N LYS A 40 0.462 0.475 -5.288 1.00 0.00 N ATOM 573 CA LYS A 40 -0.469 0.351 -6.401 1.00 0.00 C ATOM 574 C LYS A 40 -1.646 -0.541 -6.024 1.00 0.00 C ATOM 575 O LYS A 40 -1.525 -1.411 -5.162 1.00 0.00 O ATOM 576 CB LYS A 40 0.244 -0.215 -7.631 1.00 0.00 C ATOM 577 CG LYS A 40 -0.633 -0.277 -8.871 1.00 0.00 C ATOM 578 CD LYS A 40 0.148 -0.762 -10.082 1.00 0.00 C ATOM 579 CE LYS A 40 -0.653 -0.600 -11.363 1.00 0.00 C ATOM 580 NZ LYS A 40 -0.593 0.794 -11.884 1.00 0.00 N ATOM 0 H LYS A 40 1.056 -0.341 -5.140 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.849 1.345 -6.638 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.120 0.397 -7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.605 -1.218 -7.402 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.476 -0.944 -8.689 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.047 0.711 -9.075 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.081 -0.204 -10.162 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.414 -1.810 -9.948 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.272 -1.287 -12.119 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.692 -0.874 -11.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.152 0.862 -12.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.980 1.447 -11.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.396 1.047 -12.085 1.00 0.00 H new ATOM 594 N CYS A 41 -2.786 -0.317 -6.669 1.00 0.00 N ATOM 595 CA CYS A 41 -3.981 -1.093 -6.397 1.00 0.00 C ATOM 596 C CYS A 41 -4.151 -2.209 -7.422 1.00 0.00 C ATOM 597 O CYS A 41 -3.268 -2.455 -8.242 1.00 0.00 O ATOM 598 CB CYS A 41 -5.199 -0.177 -6.419 1.00 0.00 C ATOM 599 SG CYS A 41 -5.540 0.647 -4.830 1.00 0.00 S ATOM 0 H CYS A 41 -2.903 0.399 -7.386 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.883 -1.548 -5.412 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.054 0.583 -7.186 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.073 -0.760 -6.709 1.00 0.00 H new ATOM 604 N ALA A 42 -5.295 -2.882 -7.366 1.00 0.00 N ATOM 605 CA ALA A 42 -5.588 -3.974 -8.286 1.00 0.00 C ATOM 606 C ALA A 42 -7.086 -4.094 -8.537 1.00 0.00 C ATOM 607 O ALA A 42 -7.558 -3.566 -9.566 1.00 0.00 O ATOM 608 CB ALA A 42 -5.035 -5.284 -7.743 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.778 -4.716 -7.703 1.00 1.00 O ATOM 0 H ALA A 42 -6.036 -2.690 -6.692 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.104 -3.754 -9.237 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.261 -6.091 -8.440 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.955 -5.201 -7.622 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.493 -5.500 -6.778 1.00 0.00 H new