USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 198 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0894 X(o=-0.089,f=-0.52) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.346 X(o=-0.35,f=-0.71) USER MOD Single : A 22 MET CE :methyl -156:sc= -0.103 (180deg=-0.574) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 0.242 -5.339 -8.223 1.00 0.00 N ATOM 60 CA CYS A 5 -0.394 -6.618 -8.516 1.00 0.00 C ATOM 61 C CYS A 5 -1.851 -6.420 -8.925 1.00 0.00 C ATOM 62 O CYS A 5 -2.355 -7.105 -9.814 1.00 0.00 O ATOM 63 CB CYS A 5 -0.316 -7.541 -7.299 1.00 0.00 C ATOM 64 SG CYS A 5 1.174 -8.589 -7.255 1.00 0.00 S ATOM 0 HA CYS A 5 0.140 -7.078 -9.348 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.348 -6.935 -6.394 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.198 -8.181 -7.285 1.00 0.00 H new ATOM 69 N GLU A 6 -2.521 -5.478 -8.268 1.00 0.00 N ATOM 70 CA GLU A 6 -3.920 -5.190 -8.563 1.00 0.00 C ATOM 71 C GLU A 6 -4.097 -4.793 -10.026 1.00 0.00 C ATOM 72 O GLU A 6 -4.974 -5.309 -10.719 1.00 0.00 O ATOM 73 CB GLU A 6 -4.437 -4.073 -7.654 1.00 0.00 C ATOM 74 CG GLU A 6 -4.953 -4.569 -6.314 1.00 0.00 C ATOM 75 CD GLU A 6 -5.946 -3.613 -5.681 1.00 0.00 C ATOM 76 OE1 GLU A 6 -6.358 -2.651 -6.362 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.310 -3.827 -4.506 1.00 0.00 O ATOM 0 H GLU A 6 -2.118 -4.902 -7.529 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.497 -6.096 -8.378 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.635 -3.355 -7.482 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.237 -3.540 -8.167 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.426 -5.542 -6.449 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.112 -4.715 -5.636 1.00 0.00 H new ATOM 84 N ARG A 7 -3.258 -3.872 -10.489 1.00 0.00 N ATOM 85 CA ARG A 7 -3.323 -3.404 -11.868 1.00 0.00 C ATOM 86 C ARG A 7 -3.235 -4.574 -12.844 1.00 0.00 C ATOM 87 O ARG A 7 -4.065 -4.709 -13.742 1.00 0.00 O ATOM 88 CB ARG A 7 -2.194 -2.409 -12.145 1.00 0.00 C ATOM 89 CG ARG A 7 -2.684 -1.036 -12.573 1.00 0.00 C ATOM 90 CD ARG A 7 -2.841 -0.947 -14.083 1.00 0.00 C ATOM 91 NE ARG A 7 -1.551 -0.873 -14.764 1.00 0.00 N ATOM 92 CZ ARG A 7 -1.402 -0.439 -16.011 1.00 0.00 C ATOM 93 NH1 ARG A 7 -2.457 -0.042 -16.709 1.00 0.00 N ATOM 94 NH2 ARG A 7 -0.195 -0.401 -16.561 1.00 0.00 N ATOM 0 H ARG A 7 -2.526 -3.435 -9.929 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.281 -2.905 -12.011 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.585 -2.304 -11.247 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.547 -2.814 -12.924 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.640 -0.824 -12.093 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.981 -0.275 -12.234 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.391 -1.817 -14.442 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.435 -0.068 -14.335 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.719 -1.171 -14.254 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.386 -0.069 -16.289 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.340 0.291 -17.666 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.619 -0.705 -16.027 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.081 -0.068 -17.518 1.00 0.00 H new ATOM 108 N MET A 8 -2.222 -5.415 -12.661 1.00 0.00 N ATOM 109 CA MET A 8 -2.026 -6.573 -13.525 1.00 0.00 C ATOM 110 C MET A 8 -3.138 -7.598 -13.322 1.00 0.00 C ATOM 111 O MET A 8 -3.435 -8.392 -14.214 1.00 0.00 O ATOM 112 CB MET A 8 -0.667 -7.218 -13.249 1.00 0.00 C ATOM 113 CG MET A 8 0.510 -6.380 -13.721 1.00 0.00 C ATOM 114 SD MET A 8 1.909 -7.384 -14.255 1.00 0.00 S ATOM 115 CE MET A 8 3.273 -6.277 -13.908 1.00 0.00 C ATOM 0 H MET A 8 -1.525 -5.316 -11.923 1.00 0.00 H new ATOM 0 HA MET A 8 -2.055 -6.231 -14.560 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.569 -7.396 -12.178 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.629 -8.191 -13.739 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.190 -5.743 -14.545 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.828 -5.721 -12.914 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.211 -6.757 -14.186 1.00 0.00 H new ATOM 0 HE2 MET A 8 3.151 -5.359 -14.482 1.00 0.00 H new ATOM 0 HE3 MET A 8 3.288 -6.040 -12.844 1.00 0.00 H new ATOM 125 N CYS A 9 -3.750 -7.574 -12.142 1.00 0.00 N ATOM 126 CA CYS A 9 -4.829 -8.500 -11.821 1.00 0.00 C ATOM 127 C CYS A 9 -6.186 -7.899 -12.175 1.00 0.00 C ATOM 128 O CYS A 9 -7.228 -8.412 -11.769 1.00 0.00 O ATOM 129 CB CYS A 9 -4.791 -8.864 -10.335 1.00 0.00 C ATOM 130 SG CYS A 9 -3.622 -10.199 -9.925 1.00 0.00 S ATOM 0 H CYS A 9 -3.516 -6.923 -11.392 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.687 -9.404 -12.413 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.527 -7.976 -9.761 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.791 -9.162 -10.019 1.00 0.00 H new ATOM 135 N GLN A 10 -6.164 -6.808 -12.934 1.00 0.00 N ATOM 136 CA GLN A 10 -7.392 -6.137 -13.343 1.00 0.00 C ATOM 137 C GLN A 10 -8.302 -7.088 -14.112 1.00 0.00 C ATOM 138 O GLN A 10 -9.520 -6.908 -14.144 1.00 0.00 O ATOM 139 CB GLN A 10 -7.068 -4.914 -14.203 1.00 0.00 C ATOM 140 CG GLN A 10 -8.300 -4.153 -14.665 1.00 0.00 C ATOM 141 CD GLN A 10 -7.962 -2.794 -15.247 1.00 0.00 C ATOM 142 OE1 GLN A 10 -7.775 -1.822 -14.515 1.00 0.00 O ATOM 143 NE2 GLN A 10 -7.881 -2.720 -16.570 1.00 0.00 N ATOM 0 H GLN A 10 -5.309 -6.370 -13.278 1.00 0.00 H new ATOM 0 HA GLN A 10 -7.915 -5.811 -12.444 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.426 -4.240 -13.635 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.500 -5.234 -15.076 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -8.828 -4.744 -15.414 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.980 -4.025 -13.823 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.044 -3.551 -17.138 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.656 -1.832 -17.018 1.00 0.00 H new ATOM 152 N ARG A 11 -7.704 -8.101 -14.732 1.00 0.00 N ATOM 153 CA ARG A 11 -8.461 -9.080 -15.503 1.00 0.00 C ATOM 154 C ARG A 11 -9.584 -9.682 -14.664 1.00 0.00 C ATOM 155 O ARG A 11 -10.670 -9.962 -15.171 1.00 0.00 O ATOM 156 CB ARG A 11 -7.536 -10.189 -16.007 1.00 0.00 C ATOM 157 CG ARG A 11 -6.771 -10.895 -14.899 1.00 0.00 C ATOM 158 CD ARG A 11 -5.796 -11.918 -15.460 1.00 0.00 C ATOM 159 NE ARG A 11 -4.739 -11.292 -16.249 1.00 0.00 N ATOM 160 CZ ARG A 11 -3.773 -11.973 -16.855 1.00 0.00 C ATOM 161 NH1 ARG A 11 -3.731 -13.295 -16.763 1.00 0.00 N ATOM 162 NH2 ARG A 11 -2.846 -11.331 -17.555 1.00 0.00 N ATOM 0 H ARG A 11 -6.697 -8.265 -14.715 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.904 -8.569 -16.358 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.128 -10.924 -16.553 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.824 -9.763 -16.714 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.227 -10.160 -14.305 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.474 -11.390 -14.228 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.351 -12.482 -14.640 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.337 -12.632 -16.081 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.743 -10.276 -16.340 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.442 -13.792 -16.226 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.988 -13.815 -17.229 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.875 -10.314 -17.628 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.104 -11.855 -18.020 1.00 0.00 H new ATOM 176 N TYR A 12 -9.315 -9.878 -13.378 1.00 0.00 N ATOM 177 CA TYR A 12 -10.301 -10.449 -12.469 1.00 0.00 C ATOM 178 C TYR A 12 -11.376 -9.425 -12.117 1.00 0.00 C ATOM 179 O TYR A 12 -12.566 -9.655 -12.337 1.00 0.00 O ATOM 180 CB TYR A 12 -9.621 -10.950 -11.194 1.00 0.00 C ATOM 181 CG TYR A 12 -8.490 -11.920 -11.451 1.00 0.00 C ATOM 182 CD1 TYR A 12 -8.744 -13.206 -11.911 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.169 -11.551 -11.234 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.714 -14.096 -12.147 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.133 -12.433 -11.469 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.410 -13.705 -11.925 1.00 0.00 C ATOM 187 OH TYR A 12 -5.381 -14.588 -12.159 1.00 0.00 O ATOM 0 H TYR A 12 -8.422 -9.650 -12.942 1.00 0.00 H new ATOM 0 HA TYR A 12 -10.777 -11.290 -12.973 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.236 -10.095 -10.638 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.366 -11.433 -10.561 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.764 -13.515 -12.087 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.948 -10.557 -10.875 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.929 -15.093 -12.503 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.111 -12.129 -11.297 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.526 -14.155 -11.954 1.00 0.00 H new ATOM 197 N HIS A 13 -10.947 -8.292 -11.570 1.00 0.00 N ATOM 198 CA HIS A 13 -11.872 -7.230 -11.188 1.00 0.00 C ATOM 199 C HIS A 13 -12.669 -7.624 -9.948 1.00 0.00 C ATOM 200 O HIS A 13 -12.489 -7.050 -8.874 1.00 0.00 O ATOM 201 CB HIS A 13 -12.823 -6.914 -12.342 1.00 0.00 C ATOM 202 CG HIS A 13 -13.413 -5.539 -12.273 1.00 0.00 C ATOM 203 ND1 HIS A 13 -14.043 -5.046 -11.150 1.00 0.00 N ATOM 204 CD2 HIS A 13 -13.464 -4.550 -13.196 1.00 0.00 C ATOM 205 CE1 HIS A 13 -14.457 -3.814 -11.386 1.00 0.00 C ATOM 206 NE2 HIS A 13 -14.118 -3.489 -12.620 1.00 0.00 N ATOM 0 H HIS A 13 -9.966 -8.085 -11.381 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.288 -6.339 -10.955 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -12.286 -7.023 -13.284 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -13.630 -7.647 -12.348 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -13.065 -4.588 -14.199 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.984 -3.180 -10.688 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.311 -2.595 -13.072 1.00 0.00 H new ATOM 214 N ASP A 14 -13.551 -8.605 -10.105 1.00 0.00 N ATOM 215 CA ASP A 14 -14.376 -9.076 -8.999 1.00 0.00 C ATOM 216 C ASP A 14 -13.520 -9.382 -7.774 1.00 0.00 C ATOM 217 O ASP A 14 -12.504 -10.071 -7.872 1.00 0.00 O ATOM 218 CB ASP A 14 -15.161 -10.321 -9.414 1.00 0.00 C ATOM 219 CG ASP A 14 -16.296 -10.001 -10.365 1.00 0.00 C ATOM 220 OD1 ASP A 14 -17.049 -9.044 -10.089 1.00 0.00 O ATOM 221 OD2 ASP A 14 -16.433 -10.707 -11.386 1.00 0.00 O ATOM 0 H ASP A 14 -13.713 -9.090 -10.988 1.00 0.00 H new ATOM 0 HA ASP A 14 -15.079 -8.284 -8.739 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -14.484 -11.032 -9.887 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.562 -10.807 -8.525 1.00 0.00 H new ATOM 226 N ARG A 15 -13.936 -8.866 -6.623 1.00 0.00 N ATOM 227 CA ARG A 15 -13.206 -9.083 -5.380 1.00 0.00 C ATOM 228 C ARG A 15 -13.013 -10.573 -5.116 1.00 0.00 C ATOM 229 O ARG A 15 -12.067 -10.976 -4.438 1.00 0.00 O ATOM 230 CB ARG A 15 -13.949 -8.438 -4.208 1.00 0.00 C ATOM 231 CG ARG A 15 -15.152 -9.239 -3.735 1.00 0.00 C ATOM 232 CD ARG A 15 -15.846 -8.561 -2.564 1.00 0.00 C ATOM 233 NE ARG A 15 -16.338 -7.231 -2.914 1.00 0.00 N ATOM 234 CZ ARG A 15 -17.063 -6.477 -2.095 1.00 0.00 C ATOM 235 NH1 ARG A 15 -17.378 -6.919 -0.886 1.00 0.00 N ATOM 236 NH2 ARG A 15 -17.473 -5.277 -2.486 1.00 0.00 N ATOM 0 H ARG A 15 -14.775 -8.294 -6.525 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.225 -8.619 -5.478 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.257 -8.312 -3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.279 -7.442 -4.502 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -15.857 -9.359 -4.558 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -14.832 -10.239 -3.441 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -16.679 -9.179 -2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -15.152 -8.482 -1.728 1.00 0.00 H new ATOM 0 HE ARG A 15 -16.113 -6.861 -3.837 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -17.064 -7.840 -0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.935 -6.338 -0.260 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -17.232 -4.933 -3.416 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -18.030 -4.698 -1.857 1.00 0.00 H new ATOM 250 N ARG A 16 -13.915 -11.386 -5.655 1.00 0.00 N ATOM 251 CA ARG A 16 -13.845 -12.831 -5.476 1.00 0.00 C ATOM 252 C ARG A 16 -12.585 -13.399 -6.123 1.00 0.00 C ATOM 253 O ARG A 16 -11.707 -13.923 -5.438 1.00 0.00 O ATOM 254 CB ARG A 16 -15.083 -13.501 -6.074 1.00 0.00 C ATOM 255 CG ARG A 16 -16.388 -12.820 -5.694 1.00 0.00 C ATOM 256 CD ARG A 16 -17.591 -13.597 -6.204 1.00 0.00 C ATOM 257 NE ARG A 16 -17.606 -14.971 -5.708 1.00 0.00 N ATOM 258 CZ ARG A 16 -18.555 -15.851 -6.009 1.00 0.00 C ATOM 259 NH1 ARG A 16 -19.561 -15.502 -6.800 1.00 0.00 N ATOM 260 NH2 ARG A 16 -18.499 -17.082 -5.518 1.00 0.00 N ATOM 0 H ARG A 16 -14.703 -11.069 -6.219 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.809 -13.037 -4.406 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -14.991 -13.511 -7.160 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -15.117 -14.540 -5.747 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -16.448 -12.725 -4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.405 -11.810 -6.104 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -18.506 -13.091 -5.897 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -17.582 -13.605 -7.294 1.00 0.00 H new ATOM 0 HE ARG A 16 -16.846 -15.271 -5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -19.607 -14.556 -7.179 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -20.288 -16.180 -7.029 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -17.727 -17.354 -4.909 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -19.228 -17.757 -5.749 1.00 0.00 H new ATOM 274 N GLU A 17 -12.503 -13.289 -7.445 1.00 0.00 N ATOM 275 CA GLU A 17 -11.350 -13.792 -8.183 1.00 0.00 C ATOM 276 C GLU A 17 -10.068 -13.105 -7.723 1.00 0.00 C ATOM 277 O GLU A 17 -8.972 -13.646 -7.872 1.00 0.00 O ATOM 278 CB GLU A 17 -11.546 -13.579 -9.685 1.00 0.00 C ATOM 279 CG GLU A 17 -12.586 -14.500 -10.301 1.00 0.00 C ATOM 280 CD GLU A 17 -12.563 -14.476 -11.817 1.00 0.00 C ATOM 281 OE1 GLU A 17 -13.073 -13.498 -12.402 1.00 0.00 O ATOM 282 OE2 GLU A 17 -12.034 -15.435 -12.417 1.00 0.00 O ATOM 0 H GLU A 17 -13.221 -12.856 -8.027 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.261 -14.860 -7.984 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.840 -12.544 -9.861 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.593 -13.731 -10.192 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.414 -15.519 -9.955 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.576 -14.208 -9.952 1.00 0.00 H new ATOM 289 N LYS A 18 -10.212 -11.908 -7.164 1.00 0.00 N ATOM 290 CA LYS A 18 -9.067 -11.146 -6.681 1.00 0.00 C ATOM 291 C LYS A 18 -8.391 -11.859 -5.514 1.00 0.00 C ATOM 292 O LYS A 18 -7.208 -11.648 -5.246 1.00 0.00 O ATOM 293 CB LYS A 18 -9.507 -9.744 -6.250 1.00 0.00 C ATOM 294 CG LYS A 18 -8.372 -8.736 -6.213 1.00 0.00 C ATOM 295 CD LYS A 18 -8.851 -7.343 -6.589 1.00 0.00 C ATOM 296 CE LYS A 18 -9.206 -7.256 -8.065 1.00 0.00 C ATOM 297 NZ LYS A 18 -8.056 -6.786 -8.885 1.00 0.00 N ATOM 0 H LYS A 18 -11.111 -11.445 -7.034 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.349 -11.061 -7.497 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.277 -9.387 -6.934 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.962 -9.803 -5.261 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.936 -8.715 -5.214 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.584 -9.048 -6.899 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.722 -7.082 -5.988 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.074 -6.615 -6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.529 -8.235 -8.419 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.048 -6.576 -8.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.338 -6.740 -9.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.764 -5.841 -8.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.261 -7.448 -8.780 1.00 0.00 H new ATOM 311 N LYS A 19 -9.149 -12.704 -4.824 1.00 0.00 N ATOM 312 CA LYS A 19 -8.624 -13.451 -3.688 1.00 0.00 C ATOM 313 C LYS A 19 -7.382 -14.244 -4.085 1.00 0.00 C ATOM 314 O LYS A 19 -6.319 -14.089 -3.486 1.00 0.00 O ATOM 315 CB LYS A 19 -9.691 -14.399 -3.136 1.00 0.00 C ATOM 316 CG LYS A 19 -10.869 -13.682 -2.499 1.00 0.00 C ATOM 317 CD LYS A 19 -10.480 -13.032 -1.182 1.00 0.00 C ATOM 318 CE LYS A 19 -10.279 -14.068 -0.087 1.00 0.00 C ATOM 319 NZ LYS A 19 -11.515 -14.268 0.721 1.00 0.00 N ATOM 0 H LYS A 19 -10.130 -12.889 -5.032 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.346 -12.736 -2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.056 -15.033 -3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.234 -15.057 -2.397 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.247 -12.922 -3.183 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.680 -14.391 -2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.562 -12.459 -1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.255 -12.327 -0.880 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.980 -15.016 -0.534 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.465 -13.753 0.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.337 -14.981 1.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.786 -13.369 1.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.285 -14.593 0.102 1.00 0.00 H new ATOM 333 N GLN A 20 -7.526 -15.091 -5.099 1.00 0.00 N ATOM 334 CA GLN A 20 -6.415 -15.907 -5.576 1.00 0.00 C ATOM 335 C GLN A 20 -5.214 -15.037 -5.930 1.00 0.00 C ATOM 336 O GLN A 20 -4.066 -15.428 -5.716 1.00 0.00 O ATOM 337 CB GLN A 20 -6.843 -16.727 -6.794 1.00 0.00 C ATOM 338 CG GLN A 20 -7.709 -17.927 -6.446 1.00 0.00 C ATOM 339 CD GLN A 20 -7.044 -18.858 -5.451 1.00 0.00 C ATOM 340 OE1 GLN A 20 -7.195 -18.700 -4.239 1.00 0.00 O ATOM 341 NE2 GLN A 20 -6.302 -19.835 -5.958 1.00 0.00 N ATOM 0 H GLN A 20 -8.400 -15.230 -5.606 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.125 -16.586 -4.774 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.390 -16.082 -7.482 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.953 -17.072 -7.320 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.657 -17.579 -6.035 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.940 -18.480 -7.357 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.204 -19.929 -6.969 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.830 -20.492 -5.337 1.00 0.00 H new ATOM 350 N CYS A 21 -5.485 -13.855 -6.474 1.00 0.00 N ATOM 351 CA CYS A 21 -4.428 -12.929 -6.859 1.00 0.00 C ATOM 352 C CYS A 21 -3.665 -12.433 -5.634 1.00 0.00 C ATOM 353 O CYS A 21 -2.435 -12.459 -5.603 1.00 0.00 O ATOM 354 CB CYS A 21 -5.015 -11.741 -7.623 1.00 0.00 C ATOM 355 SG CYS A 21 -3.822 -10.402 -7.947 1.00 0.00 S ATOM 0 H CYS A 21 -6.429 -13.516 -6.658 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.732 -13.462 -7.507 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.414 -12.095 -8.573 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.854 -11.337 -7.056 1.00 0.00 H new ATOM 360 N MET A 22 -4.405 -11.983 -4.626 1.00 0.00 N ATOM 361 CA MET A 22 -3.799 -11.483 -3.397 1.00 0.00 C ATOM 362 C MET A 22 -2.934 -12.556 -2.742 1.00 0.00 C ATOM 363 O MET A 22 -1.911 -12.253 -2.128 1.00 0.00 O ATOM 364 CB MET A 22 -4.882 -11.019 -2.421 1.00 0.00 C ATOM 365 CG MET A 22 -5.617 -9.770 -2.879 1.00 0.00 C ATOM 366 SD MET A 22 -4.784 -8.251 -2.380 1.00 0.00 S ATOM 367 CE MET A 22 -5.042 -8.290 -0.608 1.00 0.00 C ATOM 0 H MET A 22 -5.425 -11.954 -4.636 1.00 0.00 H new ATOM 0 HA MET A 22 -3.164 -10.635 -3.653 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.603 -11.824 -2.281 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.426 -10.827 -1.450 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.713 -9.787 -3.965 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.627 -9.777 -2.470 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.984 -7.277 -0.210 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.025 -8.709 -0.393 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.274 -8.908 -0.142 1.00 0.00 H new ATOM 377 N LYS A 23 -3.351 -13.810 -2.877 1.00 0.00 N ATOM 378 CA LYS A 23 -2.615 -14.928 -2.300 1.00 0.00 C ATOM 379 C LYS A 23 -1.320 -15.180 -3.065 1.00 0.00 C ATOM 380 O LYS A 23 -0.300 -15.540 -2.479 1.00 0.00 O ATOM 381 CB LYS A 23 -3.477 -16.192 -2.307 1.00 0.00 C ATOM 382 CG LYS A 23 -4.525 -16.219 -1.207 1.00 0.00 C ATOM 383 CD LYS A 23 -3.887 -16.204 0.172 1.00 0.00 C ATOM 384 CE LYS A 23 -3.943 -14.819 0.797 1.00 0.00 C ATOM 385 NZ LYS A 23 -5.262 -14.550 1.432 1.00 0.00 N ATOM 0 H LYS A 23 -4.196 -14.078 -3.382 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.365 -14.672 -1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.974 -16.277 -3.273 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.830 -17.063 -2.203 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.186 -15.359 -1.312 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.143 -17.111 -1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.399 -16.917 0.819 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.849 -16.529 0.097 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.155 -14.726 1.544 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.748 -14.067 0.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.260 -13.596 1.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.012 -14.614 0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.437 -15.252 2.179 1.00 0.00 H new ATOM 399 N GLY A 24 -1.367 -14.986 -4.380 1.00 0.00 N ATOM 400 CA GLY A 24 -0.191 -15.196 -5.204 1.00 0.00 C ATOM 401 C GLY A 24 0.807 -14.061 -5.088 1.00 0.00 C ATOM 402 O GLY A 24 2.008 -14.259 -5.276 1.00 0.00 O ATOM 0 H GLY A 24 -2.199 -14.687 -4.889 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.290 -16.130 -4.914 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.495 -15.304 -6.245 1.00 0.00 H new ATOM 406 N CYS A 25 0.311 -12.868 -4.780 1.00 0.00 N ATOM 407 CA CYS A 25 1.167 -11.696 -4.642 1.00 0.00 C ATOM 408 C CYS A 25 1.805 -11.648 -3.256 1.00 0.00 C ATOM 409 O CYS A 25 2.558 -10.727 -2.939 1.00 0.00 O ATOM 410 CB CYS A 25 0.362 -10.418 -4.889 1.00 0.00 C ATOM 411 SG CYS A 25 1.384 -8.946 -5.212 1.00 0.00 S ATOM 0 H CYS A 25 -0.680 -12.687 -4.621 1.00 0.00 H new ATOM 0 HA CYS A 25 1.960 -11.767 -5.386 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.303 -10.579 -5.738 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.269 -10.226 -4.021 1.00 0.00 H new ATOM 416 N ARG A 26 1.498 -12.647 -2.435 1.00 0.00 N ATOM 417 CA ARG A 26 2.039 -12.719 -1.084 1.00 0.00 C ATOM 418 C ARG A 26 3.433 -13.340 -1.089 1.00 0.00 C ATOM 419 O ARG A 26 4.052 -13.510 -0.038 1.00 0.00 O ATOM 420 CB ARG A 26 1.110 -13.534 -0.182 1.00 0.00 C ATOM 421 CG ARG A 26 0.575 -12.752 1.006 1.00 0.00 C ATOM 422 CD ARG A 26 0.685 -13.551 2.295 1.00 0.00 C ATOM 423 NE ARG A 26 -0.551 -14.265 2.604 1.00 0.00 N ATOM 424 CZ ARG A 26 -0.780 -14.873 3.763 1.00 0.00 C ATOM 425 NH1 ARG A 26 0.140 -14.853 4.718 1.00 0.00 N ATOM 426 NH2 ARG A 26 -1.930 -15.501 3.968 1.00 0.00 N ATOM 0 H ARG A 26 0.877 -13.418 -2.682 1.00 0.00 H new ATOM 0 HA ARG A 26 2.113 -11.703 -0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.271 -13.899 -0.774 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.647 -14.410 0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.128 -11.818 1.107 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.467 -12.487 0.829 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.504 -14.265 2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.931 -12.880 3.118 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.279 -14.299 1.890 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.025 -14.370 4.563 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.038 -15.320 5.607 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.640 -15.518 3.236 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.105 -15.967 4.858 1.00 0.00 H new ATOM 440 N TYR A 27 3.921 -13.676 -2.278 1.00 0.00 N ATOM 441 CA TYR A 27 5.240 -14.280 -2.420 1.00 0.00 C ATOM 442 C TYR A 27 6.324 -13.209 -2.503 1.00 0.00 C ATOM 443 O TYR A 27 7.448 -13.410 -2.045 1.00 0.00 O ATOM 444 CB TYR A 27 5.287 -15.166 -3.667 1.00 0.00 C ATOM 445 CG TYR A 27 4.572 -16.487 -3.497 1.00 0.00 C ATOM 446 CD1 TYR A 27 3.196 -16.535 -3.309 1.00 0.00 C ATOM 447 CD2 TYR A 27 5.272 -17.687 -3.525 1.00 0.00 C ATOM 448 CE1 TYR A 27 2.538 -17.740 -3.153 1.00 0.00 C ATOM 449 CE2 TYR A 27 4.622 -18.896 -3.371 1.00 0.00 C ATOM 450 CZ TYR A 27 3.256 -18.918 -3.186 1.00 0.00 C ATOM 451 OH TYR A 27 2.605 -20.121 -3.031 1.00 0.00 O ATOM 0 H TYR A 27 3.423 -13.540 -3.157 1.00 0.00 H new ATOM 0 HA TYR A 27 5.427 -14.893 -1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.842 -14.626 -4.503 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.328 -15.357 -3.928 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.631 -15.615 -3.284 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.342 -17.674 -3.670 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.468 -17.760 -3.006 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.181 -19.820 -3.395 1.00 0.00 H new ATOM 0 HH TYR A 27 3.255 -20.853 -3.080 1.00 0.00 H new