USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 211 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 15 CYS SG : rot 150:sc= -0.306 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.408 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.01 K(o=-10,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -7.72! C(o=-10!,f=-9.1!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0.0622 USER MOD Set 2.2: A 25 ASN : amide:sc= -0.606 K(o=-0.54,f=-1.7) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.649 -8.106 1.301 1.00 0.00 N ATOM 103 CA LYS A 11 -6.122 -6.741 1.104 1.00 0.00 C ATOM 104 C LYS A 11 -5.374 -6.066 -0.042 1.00 0.00 C ATOM 105 O LYS A 11 -4.185 -6.301 -0.262 1.00 0.00 O ATOM 106 CB LYS A 11 -5.950 -5.928 2.389 1.00 0.00 C ATOM 107 CG LYS A 11 -7.139 -6.017 3.329 1.00 0.00 C ATOM 108 CD LYS A 11 -7.141 -7.324 4.104 1.00 0.00 C ATOM 109 CE LYS A 11 -8.373 -7.447 4.987 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.489 -8.803 5.592 1.00 0.00 N ATOM 0 HA LYS A 11 -7.181 -6.784 0.848 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.058 -6.274 2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.781 -4.883 2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.116 -5.180 4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.063 -5.931 2.757 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.107 -8.161 3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.243 -7.385 4.720 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.329 -6.699 5.778 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.265 -7.235 4.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.341 -8.846 6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.557 -9.515 4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.650 -8.996 6.175 1.00 0.00 H new ATOM 124 N PRO A 12 -6.083 -5.207 -0.788 1.00 0.00 N ATOM 125 CA PRO A 12 -5.505 -4.479 -1.922 1.00 0.00 C ATOM 126 C PRO A 12 -4.502 -3.419 -1.480 1.00 0.00 C ATOM 127 O PRO A 12 -3.810 -2.824 -2.305 1.00 0.00 O ATOM 128 CB PRO A 12 -6.722 -3.823 -2.580 1.00 0.00 C ATOM 129 CG PRO A 12 -7.722 -3.695 -1.483 1.00 0.00 C ATOM 130 CD PRO A 12 -7.504 -4.879 -0.583 1.00 0.00 C ATOM 0 HA PRO A 12 -4.947 -5.138 -2.587 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.468 -2.850 -3.000 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.107 -4.433 -3.398 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.586 -2.761 -0.938 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.737 -3.688 -1.879 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.714 -4.636 0.459 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.152 -5.713 -0.852 1.00 0.00 H new ATOM 138 N TYR A 13 -4.429 -3.189 -0.173 1.00 0.00 N ATOM 139 CA TYR A 13 -3.512 -2.199 0.378 1.00 0.00 C ATOM 140 C TYR A 13 -2.477 -2.860 1.283 1.00 0.00 C ATOM 141 O TYR A 13 -2.811 -3.404 2.336 1.00 0.00 O ATOM 142 CB TYR A 13 -4.285 -1.137 1.161 1.00 0.00 C ATOM 143 CG TYR A 13 -5.302 -0.391 0.327 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.945 0.749 -0.383 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.620 -0.825 0.249 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.871 1.435 -1.146 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.551 -0.147 -0.512 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.172 0.982 -1.208 1.00 0.00 C ATOM 149 OH TYR A 13 -8.098 1.662 -1.967 1.00 0.00 O ATOM 0 H TYR A 13 -4.994 -3.675 0.524 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.991 -1.722 -0.452 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.794 -1.614 1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.578 -0.422 1.582 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.926 1.105 -0.338 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.921 -1.708 0.793 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.577 2.320 -1.690 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.571 -0.499 -0.562 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.966 1.212 -1.904 1.00 0.00 H new ATOM 159 N LYS A 14 -1.217 -2.809 0.865 1.00 0.00 N ATOM 160 CA LYS A 14 -0.129 -3.400 1.636 1.00 0.00 C ATOM 161 C LYS A 14 1.111 -2.513 1.596 1.00 0.00 C ATOM 162 O LYS A 14 1.423 -1.911 0.568 1.00 0.00 O ATOM 163 CB LYS A 14 0.208 -4.792 1.096 1.00 0.00 C ATOM 164 CG LYS A 14 1.464 -5.392 1.704 1.00 0.00 C ATOM 165 CD LYS A 14 2.164 -6.325 0.731 1.00 0.00 C ATOM 166 CE LYS A 14 3.281 -7.103 1.409 1.00 0.00 C ATOM 167 NZ LYS A 14 4.314 -7.554 0.436 1.00 0.00 N ATOM 0 H LYS A 14 -0.923 -2.364 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.457 -3.488 2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.632 -5.460 1.286 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.330 -4.733 0.014 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.145 -4.593 1.997 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.205 -5.938 2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.440 -7.021 0.308 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.573 -5.747 -0.098 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.748 -6.478 2.171 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.861 -7.969 1.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.057 -8.080 0.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.874 -8.171 -0.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.733 -6.726 -0.034 1.00 0.00 H new ATOM 181 N CYS A 15 1.815 -2.438 2.720 1.00 0.00 N ATOM 182 CA CYS A 15 3.023 -1.626 2.814 1.00 0.00 C ATOM 183 C CYS A 15 4.246 -2.416 2.359 1.00 0.00 C ATOM 184 O CYS A 15 4.417 -3.579 2.723 1.00 0.00 O ATOM 185 CB CYS A 15 3.222 -1.136 4.249 1.00 0.00 C ATOM 186 SG CYS A 15 4.654 -0.030 4.465 1.00 0.00 S ATOM 0 H CYS A 15 1.570 -2.930 3.579 1.00 0.00 H new ATOM 0 HA CYS A 15 2.905 -0.765 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.321 -0.614 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.341 -2.000 4.903 1.00 0.00 H new ATOM 0 HG CYS A 15 4.416 0.804 5.434 1.00 0.00 H new ATOM 191 N ASN A 16 5.095 -1.775 1.563 1.00 0.00 N ATOM 192 CA ASN A 16 6.303 -2.417 1.058 1.00 0.00 C ATOM 193 C ASN A 16 7.495 -2.122 1.963 1.00 0.00 C ATOM 194 O ASN A 16 8.436 -2.910 2.043 1.00 0.00 O ATOM 195 CB ASN A 16 6.601 -1.944 -0.367 1.00 0.00 C ATOM 196 CG ASN A 16 5.446 -2.204 -1.315 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.882 -3.298 -1.338 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.090 -1.197 -2.103 1.00 0.00 N ATOM 0 H ASN A 16 4.969 -0.811 1.254 1.00 0.00 H new ATOM 0 HA ASN A 16 6.134 -3.494 1.048 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.824 -0.877 -0.354 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.492 -2.451 -0.737 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.320 -1.313 -2.762 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.586 -0.307 -2.049 1.00 0.00 H new ATOM 205 N GLU A 17 7.447 -0.980 2.643 1.00 0.00 N ATOM 206 CA GLU A 17 8.523 -0.581 3.542 1.00 0.00 C ATOM 207 C GLU A 17 8.726 -1.618 4.642 1.00 0.00 C ATOM 208 O GLU A 17 9.836 -2.107 4.854 1.00 0.00 O ATOM 209 CB GLU A 17 8.219 0.784 4.162 1.00 0.00 C ATOM 210 CG GLU A 17 8.527 1.954 3.242 1.00 0.00 C ATOM 211 CD GLU A 17 7.675 3.172 3.542 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.527 2.996 4.000 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.158 4.302 3.317 1.00 0.00 O ATOM 0 H GLU A 17 6.675 -0.316 2.588 1.00 0.00 H new ATOM 0 HA GLU A 17 9.442 -0.511 2.959 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.166 0.820 4.441 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.796 0.893 5.080 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.580 2.219 3.338 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.368 1.650 2.208 1.00 0.00 H new ATOM 220 N CYS A 18 7.645 -1.949 5.341 1.00 0.00 N ATOM 221 CA CYS A 18 7.702 -2.927 6.421 1.00 0.00 C ATOM 222 C CYS A 18 7.060 -4.245 5.996 1.00 0.00 C ATOM 223 O CYS A 18 7.563 -5.323 6.310 1.00 0.00 O ATOM 224 CB CYS A 18 7.000 -2.384 7.667 1.00 0.00 C ATOM 225 SG CYS A 18 5.217 -2.083 7.444 1.00 0.00 S ATOM 0 H CYS A 18 6.719 -1.554 5.179 1.00 0.00 H new ATOM 0 HA CYS A 18 8.750 -3.112 6.655 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.139 -3.090 8.486 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.481 -1.452 7.965 1.00 0.00 H new ATOM 0 HG CYS A 18 5.029 -1.353 6.385 1.00 0.00 H new ATOM 230 N GLY A 19 5.945 -4.149 5.278 1.00 0.00 N ATOM 231 CA GLY A 19 5.252 -5.340 4.821 1.00 0.00 C ATOM 232 C GLY A 19 3.824 -5.409 5.324 1.00 0.00 C ATOM 233 O GLY A 19 2.957 -5.994 4.676 1.00 0.00 O ATOM 0 H GLY A 19 5.509 -3.268 5.005 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.251 -5.361 3.731 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.795 -6.224 5.156 1.00 0.00 H new ATOM 237 N LYS A 20 3.578 -4.812 6.485 1.00 0.00 N ATOM 238 CA LYS A 20 2.246 -4.807 7.077 1.00 0.00 C ATOM 239 C LYS A 20 1.177 -4.588 6.011 1.00 0.00 C ATOM 240 O LYS A 20 1.455 -4.040 4.943 1.00 0.00 O ATOM 241 CB LYS A 20 2.144 -3.719 8.148 1.00 0.00 C ATOM 242 CG LYS A 20 2.586 -4.178 9.526 1.00 0.00 C ATOM 243 CD LYS A 20 2.113 -3.224 10.610 1.00 0.00 C ATOM 244 CE LYS A 20 3.013 -3.282 11.835 1.00 0.00 C ATOM 245 NZ LYS A 20 4.265 -2.499 11.642 1.00 0.00 N ATOM 0 H LYS A 20 4.285 -4.325 7.035 1.00 0.00 H new ATOM 0 HA LYS A 20 2.079 -5.780 7.540 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.752 -2.866 7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.112 -3.372 8.204 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.193 -5.176 9.721 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.673 -4.252 9.554 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.095 -2.207 10.218 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.091 -3.474 10.896 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.474 -2.897 12.700 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.264 -4.320 12.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.851 -2.564 12.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.793 -2.882 10.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.027 -1.503 11.460 1.00 0.00 H new ATOM 259 N VAL A 21 -0.045 -5.017 6.307 1.00 0.00 N ATOM 260 CA VAL A 21 -1.156 -4.864 5.374 1.00 0.00 C ATOM 261 C VAL A 21 -2.274 -4.026 5.984 1.00 0.00 C ATOM 262 O VAL A 21 -2.437 -3.981 7.203 1.00 0.00 O ATOM 263 CB VAL A 21 -1.726 -6.231 4.952 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.780 -6.059 3.869 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.609 -7.150 4.479 1.00 0.00 C ATOM 0 H VAL A 21 -0.292 -5.473 7.185 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.763 -4.355 4.494 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.202 -6.690 5.819 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.171 -7.036 3.584 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.593 -5.439 4.247 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.332 -5.579 2.999 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.029 -8.112 4.185 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.103 -6.698 3.626 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.107 -7.299 5.288 1.00 0.00 H new ATOM 275 N PHE A 22 -3.044 -3.364 5.127 1.00 0.00 N ATOM 276 CA PHE A 22 -4.148 -2.526 5.580 1.00 0.00 C ATOM 277 C PHE A 22 -5.383 -2.736 4.710 1.00 0.00 C ATOM 278 O PHE A 22 -5.293 -3.266 3.602 1.00 0.00 O ATOM 279 CB PHE A 22 -3.740 -1.052 5.559 1.00 0.00 C ATOM 280 CG PHE A 22 -2.506 -0.759 6.365 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.269 -1.231 5.958 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.585 -0.013 7.530 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.132 -0.963 6.698 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.452 0.258 8.273 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.224 -0.219 7.857 1.00 0.00 C ATOM 0 H PHE A 22 -2.924 -3.392 4.114 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.393 -2.813 6.603 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.571 -0.745 4.527 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.565 -0.450 5.940 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.192 -1.815 5.053 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.543 0.361 7.861 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.827 -1.335 6.369 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.526 0.842 9.178 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.662 -0.010 8.438 1.00 0.00 H new ATOM 295 N ARG A 23 -6.537 -2.317 5.219 1.00 0.00 N ATOM 296 CA ARG A 23 -7.791 -2.460 4.490 1.00 0.00 C ATOM 297 C ARG A 23 -8.091 -1.207 3.672 1.00 0.00 C ATOM 298 O ARG A 23 -8.469 -1.292 2.503 1.00 0.00 O ATOM 299 CB ARG A 23 -8.941 -2.736 5.460 1.00 0.00 C ATOM 300 CG ARG A 23 -10.153 -3.377 4.803 1.00 0.00 C ATOM 301 CD ARG A 23 -11.089 -2.330 4.219 1.00 0.00 C ATOM 302 NE ARG A 23 -12.065 -2.917 3.305 1.00 0.00 N ATOM 303 CZ ARG A 23 -13.240 -2.363 3.029 1.00 0.00 C ATOM 304 NH1 ARG A 23 -13.582 -1.213 3.593 1.00 0.00 N ATOM 305 NH2 ARG A 23 -14.074 -2.958 2.186 1.00 0.00 N ATOM 0 H ARG A 23 -6.629 -1.876 6.134 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.690 -3.303 3.807 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.584 -3.388 6.257 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.245 -1.799 5.926 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.825 -4.054 4.014 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.690 -3.978 5.536 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.611 -1.819 5.028 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.505 -1.576 3.691 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.831 -3.801 2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.942 -0.752 4.240 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -14.485 -0.789 3.380 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.813 -3.842 1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.976 -2.531 1.975 1.00 0.00 H new ATOM 319 N HIS A 24 -7.920 -0.045 4.295 1.00 0.00 N ATOM 320 CA HIS A 24 -8.171 1.226 3.624 1.00 0.00 C ATOM 321 C HIS A 24 -6.887 2.040 3.503 1.00 0.00 C ATOM 322 O HIS A 24 -6.068 2.066 4.421 1.00 0.00 O ATOM 323 CB HIS A 24 -9.227 2.027 4.386 1.00 0.00 C ATOM 324 CG HIS A 24 -10.050 2.920 3.509 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.652 4.188 3.141 1.00 0.00 N ATOM 326 CD2 HIS A 24 -11.254 2.721 2.923 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.577 4.731 2.370 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.559 3.861 2.221 1.00 0.00 N ATOM 0 H HIS A 24 -7.609 0.043 5.262 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.540 1.013 2.621 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.888 1.336 4.909 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.733 2.633 5.146 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.862 1.831 2.994 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.537 5.719 1.935 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.406 4.011 1.673 1.00 0.00 H new ATOM 336 N ASN A 25 -6.717 2.702 2.363 1.00 0.00 N ATOM 337 CA ASN A 25 -5.532 3.516 2.121 1.00 0.00 C ATOM 338 C ASN A 25 -5.370 4.578 3.205 1.00 0.00 C ATOM 339 O ASN A 25 -4.325 4.668 3.848 1.00 0.00 O ATOM 340 CB ASN A 25 -5.617 4.183 0.747 1.00 0.00 C ATOM 341 CG ASN A 25 -6.976 4.804 0.489 1.00 0.00 C ATOM 342 OD1 ASN A 25 -7.210 5.969 0.813 1.00 0.00 O ATOM 343 ND2 ASN A 25 -7.880 4.028 -0.096 1.00 0.00 N ATOM 0 H ASN A 25 -7.385 2.690 1.592 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.661 2.861 2.146 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.849 4.953 0.672 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.405 3.444 -0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.812 4.391 -0.294 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.642 3.068 -0.347 1.00 0.00 H new ATOM 350 N SER A 26 -6.413 5.378 3.401 1.00 0.00 N ATOM 351 CA SER A 26 -6.386 6.436 4.405 1.00 0.00 C ATOM 352 C SER A 26 -5.586 6.003 5.629 1.00 0.00 C ATOM 353 O SER A 26 -4.625 6.665 6.023 1.00 0.00 O ATOM 354 CB SER A 26 -7.810 6.812 4.819 1.00 0.00 C ATOM 355 OG SER A 26 -7.820 8.001 5.590 1.00 0.00 O ATOM 0 H SER A 26 -7.287 5.314 2.879 1.00 0.00 H new ATOM 0 HA SER A 26 -5.901 7.308 3.965 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.427 6.946 3.930 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.252 5.998 5.394 1.00 0.00 H new ATOM 0 HG SER A 26 -8.742 8.221 5.841 1.00 0.00 H new ATOM 361 N TYR A 27 -5.990 4.888 6.227 1.00 0.00 N ATOM 362 CA TYR A 27 -5.313 4.366 7.409 1.00 0.00 C ATOM 363 C TYR A 27 -3.842 4.086 7.115 1.00 0.00 C ATOM 364 O TYR A 27 -2.953 4.586 7.805 1.00 0.00 O ATOM 365 CB TYR A 27 -6.000 3.088 7.894 1.00 0.00 C ATOM 366 CG TYR A 27 -7.480 3.258 8.154 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.951 4.299 8.944 1.00 0.00 C ATOM 368 CD2 TYR A 27 -8.406 2.377 7.609 1.00 0.00 C ATOM 369 CE1 TYR A 27 -9.302 4.458 9.185 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.759 2.529 7.844 1.00 0.00 C ATOM 371 CZ TYR A 27 -10.202 3.570 8.633 1.00 0.00 C ATOM 372 OH TYR A 27 -11.549 3.725 8.869 1.00 0.00 O ATOM 0 H TYR A 27 -6.783 4.328 5.913 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.371 5.121 8.193 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.858 2.304 7.150 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.515 2.750 8.810 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.249 4.996 9.377 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.063 1.560 6.992 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.652 5.273 9.802 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.466 1.836 7.412 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.046 3.017 8.407 1.00 0.00 H new ATOM 382 N LEU A 28 -3.594 3.283 6.087 1.00 0.00 N ATOM 383 CA LEU A 28 -2.231 2.935 5.699 1.00 0.00 C ATOM 384 C LEU A 28 -1.349 4.178 5.635 1.00 0.00 C ATOM 385 O LEU A 28 -0.231 4.185 6.151 1.00 0.00 O ATOM 386 CB LEU A 28 -2.231 2.225 4.344 1.00 0.00 C ATOM 387 CG LEU A 28 -0.868 2.074 3.666 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.049 1.196 4.503 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.030 1.498 2.267 1.00 0.00 C ATOM 0 H LEU A 28 -4.318 2.860 5.507 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.825 2.262 6.454 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.661 1.232 4.476 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.891 2.771 3.670 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.414 3.061 3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.014 1.100 4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.190 1.649 5.484 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.399 0.209 4.620 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.051 1.397 1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.505 0.519 2.329 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.651 2.165 1.669 1.00 0.00 H new ATOM 401 N SER A 29 -1.860 5.228 5.001 1.00 0.00 N ATOM 402 CA SER A 29 -1.119 6.477 4.869 1.00 0.00 C ATOM 403 C SER A 29 -0.503 6.887 6.203 1.00 0.00 C ATOM 404 O SER A 29 0.718 6.950 6.343 1.00 0.00 O ATOM 405 CB SER A 29 -2.036 7.588 4.354 1.00 0.00 C ATOM 406 OG SER A 29 -1.339 8.817 4.248 1.00 0.00 O ATOM 0 H SER A 29 -2.785 5.239 4.570 1.00 0.00 H new ATOM 0 HA SER A 29 -0.315 6.319 4.151 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.438 7.309 3.380 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.885 7.705 5.028 1.00 0.00 H new ATOM 0 HG SER A 29 -1.947 9.510 3.915 1.00 0.00 H new ATOM 412 N ARG A 30 -1.359 7.165 7.181 1.00 0.00 N ATOM 413 CA ARG A 30 -0.900 7.571 8.505 1.00 0.00 C ATOM 414 C ARG A 30 0.264 6.700 8.968 1.00 0.00 C ATOM 415 O ARG A 30 1.195 7.182 9.613 1.00 0.00 O ATOM 416 CB ARG A 30 -2.048 7.486 9.513 1.00 0.00 C ATOM 417 CG ARG A 30 -3.245 8.348 9.148 1.00 0.00 C ATOM 418 CD ARG A 30 -4.402 8.131 10.111 1.00 0.00 C ATOM 419 NE ARG A 30 -4.751 6.719 10.237 1.00 0.00 N ATOM 420 CZ ARG A 30 -4.155 5.888 11.085 1.00 0.00 C ATOM 421 NH1 ARG A 30 -3.186 6.325 11.877 1.00 0.00 N ATOM 422 NH2 ARG A 30 -4.529 4.616 11.142 1.00 0.00 N ATOM 0 H ARG A 30 -2.373 7.117 7.082 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.555 8.603 8.443 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.371 6.448 9.597 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.681 7.786 10.495 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.955 9.399 9.157 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.566 8.115 8.133 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.137 8.528 11.091 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.271 8.690 9.765 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.493 6.351 9.642 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.896 7.302 11.837 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.731 5.684 12.527 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.274 4.276 10.534 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.071 3.978 11.793 1.00 0.00 H new ATOM 436 N HIS A 31 0.204 5.415 8.633 1.00 0.00 N ATOM 437 CA HIS A 31 1.253 4.476 9.015 1.00 0.00 C ATOM 438 C HIS A 31 2.517 4.710 8.191 1.00 0.00 C ATOM 439 O HIS A 31 3.574 5.024 8.737 1.00 0.00 O ATOM 440 CB HIS A 31 0.771 3.037 8.833 1.00 0.00 C ATOM 441 CG HIS A 31 1.882 2.052 8.642 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.585 1.498 9.692 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.411 1.520 7.515 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.498 0.669 9.218 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.414 0.665 7.900 1.00 0.00 N ATOM 0 H HIS A 31 -0.559 5.000 8.098 1.00 0.00 H new ATOM 0 HA HIS A 31 1.489 4.641 10.066 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.185 2.746 9.705 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.105 2.992 7.971 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.102 1.729 6.502 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.195 0.092 9.808 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.999 0.116 7.270 1.00 0.00 H new ATOM 453 N GLN A 32 2.398 4.552 6.877 1.00 0.00 N ATOM 454 CA GLN A 32 3.531 4.745 5.980 1.00 0.00 C ATOM 455 C GLN A 32 4.437 5.865 6.480 1.00 0.00 C ATOM 456 O GLN A 32 5.651 5.832 6.276 1.00 0.00 O ATOM 457 CB GLN A 32 3.041 5.062 4.566 1.00 0.00 C ATOM 458 CG GLN A 32 2.565 3.839 3.798 1.00 0.00 C ATOM 459 CD GLN A 32 2.524 4.070 2.301 1.00 0.00 C ATOM 460 OE1 GLN A 32 2.369 5.201 1.839 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.663 2.996 1.532 1.00 0.00 N ATOM 0 H GLN A 32 1.529 4.291 6.410 1.00 0.00 H new ATOM 0 HA GLN A 32 4.107 3.820 5.959 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.226 5.783 4.626 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.848 5.539 4.009 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.225 2.999 4.014 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.570 3.560 4.146 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.789 2.077 1.957 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.644 3.090 0.517 1.00 0.00 H new ATOM 470 N ARG A 33 3.840 6.855 7.135 1.00 0.00 N ATOM 471 CA ARG A 33 4.593 7.986 7.663 1.00 0.00 C ATOM 472 C ARG A 33 5.841 7.511 8.400 1.00 0.00 C ATOM 473 O ARG A 33 6.952 7.957 8.112 1.00 0.00 O ATOM 474 CB ARG A 33 3.717 8.816 8.603 1.00 0.00 C ATOM 475 CG ARG A 33 2.467 9.370 7.939 1.00 0.00 C ATOM 476 CD ARG A 33 2.036 10.684 8.572 1.00 0.00 C ATOM 477 NE ARG A 33 2.890 11.795 8.162 1.00 0.00 N ATOM 478 CZ ARG A 33 2.958 12.950 8.815 1.00 0.00 C ATOM 479 NH1 ARG A 33 2.227 13.144 9.904 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.759 13.914 8.379 1.00 0.00 N ATOM 0 H ARG A 33 2.836 6.897 7.313 1.00 0.00 H new ATOM 0 HA ARG A 33 4.902 8.608 6.823 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.424 8.199 9.452 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.306 9.644 8.998 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.655 9.521 6.876 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.658 8.644 8.020 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.004 10.899 8.295 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.061 10.589 9.658 1.00 0.00 H new ATOM 0 HE ARG A 33 3.466 11.678 7.328 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.610 12.405 10.243 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.281 14.032 10.403 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.323 13.769 7.542 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.810 14.800 8.881 1.00 0.00 H new ATOM 494 N ILE A 34 5.650 6.605 9.353 1.00 0.00 N ATOM 495 CA ILE A 34 6.761 6.070 10.131 1.00 0.00 C ATOM 496 C ILE A 34 7.980 5.820 9.250 1.00 0.00 C ATOM 497 O ILE A 34 9.115 5.819 9.727 1.00 0.00 O ATOM 498 CB ILE A 34 6.373 4.756 10.836 1.00 0.00 C ATOM 499 CG1 ILE A 34 6.144 3.648 9.806 1.00 0.00 C ATOM 500 CG2 ILE A 34 5.129 4.959 11.688 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.469 2.265 10.324 1.00 0.00 C ATOM 0 H ILE A 34 4.737 6.226 9.605 1.00 0.00 H new ATOM 0 HA ILE A 34 7.008 6.818 10.884 1.00 0.00 H new ATOM 0 HB ILE A 34 7.192 4.456 11.489 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.103 3.671 9.485 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.754 3.850 8.925 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.868 4.022 12.179 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.325 5.722 12.442 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.302 5.279 11.054 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.283 1.530 9.541 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.518 2.224 10.619 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.841 2.043 11.187 1.00 0.00 H new ATOM 513 N HIS A 35 7.738 5.610 7.960 1.00 0.00 N ATOM 514 CA HIS A 35 8.816 5.361 7.010 1.00 0.00 C ATOM 515 C HIS A 35 9.266 6.660 6.347 1.00 0.00 C ATOM 516 O HIS A 35 10.438 7.034 6.420 1.00 0.00 O ATOM 517 CB HIS A 35 8.366 4.361 5.945 1.00 0.00 C ATOM 518 CG HIS A 35 7.940 3.040 6.507 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.803 2.185 7.159 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.732 2.428 6.511 1.00 0.00 C ATOM 521 CE1 HIS A 35 8.145 1.105 7.540 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.887 1.227 7.159 1.00 0.00 N ATOM 0 H HIS A 35 6.805 5.607 7.549 1.00 0.00 H new ATOM 0 HA HIS A 35 9.660 4.941 7.558 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.538 4.791 5.381 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.182 4.201 5.241 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.817 2.813 6.084 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.565 0.265 8.073 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.150 0.541 7.320 1.00 0.00 H new