USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 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= -0.754 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc=-0.000919 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.13! C(o=-6.5!,f=-9.1!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.65 K(o=-6.5,f=-4.6) USER MOD Single : A 11 LYS NZ :NH3+ -121:sc= -2.71 (180deg=-7.42!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.203 K(o=-0.2,f=-2.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.0055) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0091) 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= -2.94! C(o=-2.9!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.299 -8.177 1.099 1.00 0.00 N ATOM 103 CA LYS A 11 -6.033 -6.939 0.863 1.00 0.00 C ATOM 104 C LYS A 11 -5.332 -6.082 -0.186 1.00 0.00 C ATOM 105 O LYS A 11 -4.126 -6.196 -0.410 1.00 0.00 O ATOM 106 CB LYS A 11 -6.180 -6.152 2.166 1.00 0.00 C ATOM 107 CG LYS A 11 -7.201 -6.743 3.123 1.00 0.00 C ATOM 108 CD LYS A 11 -7.848 -5.669 3.981 1.00 0.00 C ATOM 109 CE LYS A 11 -9.020 -5.015 3.265 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.972 -4.384 4.221 1.00 0.00 N ATOM 0 HA LYS A 11 -7.024 -7.199 0.490 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.212 -6.107 2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.466 -5.127 1.931 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.969 -7.270 2.557 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.716 -7.479 3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.192 -6.108 4.918 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.108 -4.911 4.237 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.647 -4.260 2.572 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.545 -5.762 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.914 -4.809 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.640 -4.539 5.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.027 -3.363 4.033 1.00 0.00 H new ATOM 124 N PRO A 12 -6.101 -5.201 -0.843 1.00 0.00 N ATOM 125 CA PRO A 12 -5.573 -4.306 -1.876 1.00 0.00 C ATOM 126 C PRO A 12 -4.661 -3.228 -1.300 1.00 0.00 C ATOM 127 O PRO A 12 -4.058 -2.451 -2.039 1.00 0.00 O ATOM 128 CB PRO A 12 -6.832 -3.676 -2.477 1.00 0.00 C ATOM 129 CG PRO A 12 -7.849 -3.752 -1.390 1.00 0.00 C ATOM 130 CD PRO A 12 -7.545 -5.011 -0.627 1.00 0.00 C ATOM 0 HA PRO A 12 -4.958 -4.839 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.653 -2.644 -2.780 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.160 -4.217 -3.365 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.792 -2.879 -0.740 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.858 -3.779 -1.801 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.783 -4.906 0.432 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.122 -5.857 -1.001 1.00 0.00 H new ATOM 138 N TYR A 13 -4.566 -3.187 0.025 1.00 0.00 N ATOM 139 CA TYR A 13 -3.729 -2.203 0.701 1.00 0.00 C ATOM 140 C TYR A 13 -2.674 -2.887 1.565 1.00 0.00 C ATOM 141 O TYR A 13 -2.976 -3.413 2.636 1.00 0.00 O ATOM 142 CB TYR A 13 -4.589 -1.278 1.563 1.00 0.00 C ATOM 143 CG TYR A 13 -5.698 -0.594 0.797 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.475 0.609 0.138 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.970 -1.150 0.732 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.486 1.238 -0.563 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.986 -0.528 0.032 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.739 0.665 -0.614 1.00 0.00 C ATOM 149 OH TYR A 13 -8.749 1.288 -1.310 1.00 0.00 O ATOM 0 H TYR A 13 -5.058 -3.824 0.652 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.221 -1.611 -0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.025 -1.856 2.378 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.950 -0.520 2.016 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.494 1.060 0.174 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.168 -2.084 1.237 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.296 2.173 -1.068 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.969 -0.974 -0.009 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.568 0.753 -1.248 1.00 0.00 H new ATOM 159 N LYS A 14 -1.432 -2.875 1.091 1.00 0.00 N ATOM 160 CA LYS A 14 -0.329 -3.491 1.819 1.00 0.00 C ATOM 161 C LYS A 14 0.930 -2.634 1.726 1.00 0.00 C ATOM 162 O LYS A 14 1.342 -2.235 0.636 1.00 0.00 O ATOM 163 CB LYS A 14 -0.048 -4.891 1.270 1.00 0.00 C ATOM 164 CG LYS A 14 1.250 -5.495 1.779 1.00 0.00 C ATOM 165 CD LYS A 14 1.604 -6.769 1.030 1.00 0.00 C ATOM 166 CE LYS A 14 2.841 -7.433 1.614 1.00 0.00 C ATOM 167 NZ LYS A 14 4.094 -6.902 1.010 1.00 0.00 N ATOM 0 H LYS A 14 -1.165 -2.445 0.206 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.617 -3.570 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.875 -5.549 1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.015 -4.845 0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.057 -4.771 1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.159 -5.711 2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.764 -7.462 1.071 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.776 -6.539 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.863 -7.275 2.692 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.787 -8.509 1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.914 -7.380 1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.085 -7.075 -0.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.159 -5.879 1.188 1.00 0.00 H new ATOM 181 N CYS A 15 1.538 -2.357 2.874 1.00 0.00 N ATOM 182 CA CYS A 15 2.750 -1.549 2.923 1.00 0.00 C ATOM 183 C CYS A 15 3.921 -2.287 2.279 1.00 0.00 C ATOM 184 O CYS A 15 3.972 -3.516 2.284 1.00 0.00 O ATOM 185 CB CYS A 15 3.092 -1.192 4.371 1.00 0.00 C ATOM 186 SG CYS A 15 4.327 0.137 4.536 1.00 0.00 S ATOM 0 H CYS A 15 1.211 -2.681 3.784 1.00 0.00 H new ATOM 0 HA CYS A 15 2.569 -0.632 2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.179 -0.891 4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.464 -2.084 4.876 1.00 0.00 H new ATOM 0 HG CYS A 15 4.110 0.797 5.635 1.00 0.00 H new ATOM 191 N ASN A 16 4.861 -1.526 1.727 1.00 0.00 N ATOM 192 CA ASN A 16 6.031 -2.107 1.079 1.00 0.00 C ATOM 193 C ASN A 16 7.281 -1.902 1.929 1.00 0.00 C ATOM 194 O ASN A 16 8.196 -2.724 1.912 1.00 0.00 O ATOM 195 CB ASN A 16 6.234 -1.486 -0.305 1.00 0.00 C ATOM 196 CG ASN A 16 5.886 -0.010 -0.333 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.723 0.367 -0.192 1.00 0.00 O ATOM 198 ND2 ASN A 16 6.896 0.832 -0.517 1.00 0.00 N ATOM 0 H ASN A 16 4.835 -0.506 1.716 1.00 0.00 H new ATOM 0 HA ASN A 16 5.860 -3.178 0.968 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.272 -1.618 -0.611 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.618 -2.016 -1.032 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.723 1.837 -0.546 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.844 0.474 -0.629 1.00 0.00 H new ATOM 205 N GLU A 17 7.311 -0.800 2.672 1.00 0.00 N ATOM 206 CA GLU A 17 8.449 -0.488 3.529 1.00 0.00 C ATOM 207 C GLU A 17 8.613 -1.541 4.621 1.00 0.00 C ATOM 208 O GLU A 17 9.723 -1.995 4.899 1.00 0.00 O ATOM 209 CB GLU A 17 8.276 0.895 4.160 1.00 0.00 C ATOM 210 CG GLU A 17 8.588 2.041 3.212 1.00 0.00 C ATOM 211 CD GLU A 17 7.780 3.287 3.516 1.00 0.00 C ATOM 212 OE1 GLU A 17 6.535 3.195 3.545 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.393 4.355 3.726 1.00 0.00 O ATOM 0 H GLU A 17 6.561 -0.109 2.698 1.00 0.00 H new ATOM 0 HA GLU A 17 9.347 -0.488 2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.250 0.997 4.515 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.924 0.970 5.033 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.650 2.278 3.272 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.389 1.725 2.188 1.00 0.00 H new ATOM 220 N CYS A 18 7.500 -1.924 5.237 1.00 0.00 N ATOM 221 CA CYS A 18 7.518 -2.922 6.300 1.00 0.00 C ATOM 222 C CYS A 18 6.841 -4.212 5.846 1.00 0.00 C ATOM 223 O CYS A 18 7.324 -5.309 6.121 1.00 0.00 O ATOM 224 CB CYS A 18 6.821 -2.380 7.549 1.00 0.00 C ATOM 225 SG CYS A 18 5.055 -2.000 7.310 1.00 0.00 S ATOM 0 H CYS A 18 6.573 -1.558 5.018 1.00 0.00 H new ATOM 0 HA CYS A 18 8.558 -3.143 6.540 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.919 -3.110 8.352 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.335 -1.476 7.875 1.00 0.00 H new ATOM 0 HG CYS A 18 4.920 -1.169 6.319 1.00 0.00 H new ATOM 230 N GLY A 19 5.718 -4.071 5.147 1.00 0.00 N ATOM 231 CA GLY A 19 4.993 -5.232 4.666 1.00 0.00 C ATOM 232 C GLY A 19 3.593 -5.321 5.241 1.00 0.00 C ATOM 233 O GLY A 19 2.685 -5.855 4.604 1.00 0.00 O ATOM 0 H GLY A 19 5.298 -3.173 4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.934 -5.195 3.578 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.547 -6.135 4.924 1.00 0.00 H new ATOM 237 N LYS A 20 3.417 -4.797 6.449 1.00 0.00 N ATOM 238 CA LYS A 20 2.118 -4.819 7.111 1.00 0.00 C ATOM 239 C LYS A 20 0.998 -4.510 6.123 1.00 0.00 C ATOM 240 O LYS A 20 1.206 -3.808 5.133 1.00 0.00 O ATOM 241 CB LYS A 20 2.091 -3.809 8.260 1.00 0.00 C ATOM 242 CG LYS A 20 2.622 -4.364 9.571 1.00 0.00 C ATOM 243 CD LYS A 20 3.077 -3.254 10.503 1.00 0.00 C ATOM 244 CE LYS A 20 3.759 -3.812 11.743 1.00 0.00 C ATOM 245 NZ LYS A 20 2.772 -4.244 12.772 1.00 0.00 N ATOM 0 H LYS A 20 4.158 -4.352 6.990 1.00 0.00 H new ATOM 0 HA LYS A 20 1.960 -5.820 7.511 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.681 -2.936 7.979 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.067 -3.467 8.408 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.846 -4.954 10.058 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.456 -5.037 9.371 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.764 -2.593 9.975 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.219 -2.651 10.799 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.386 -4.659 11.463 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.418 -3.054 12.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.276 -4.618 13.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.190 -3.431 13.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.159 -4.985 12.376 1.00 0.00 H new ATOM 259 N VAL A 21 -0.190 -5.039 6.398 1.00 0.00 N ATOM 260 CA VAL A 21 -1.344 -4.817 5.534 1.00 0.00 C ATOM 261 C VAL A 21 -2.452 -4.078 6.276 1.00 0.00 C ATOM 262 O VAL A 21 -2.615 -4.234 7.486 1.00 0.00 O ATOM 263 CB VAL A 21 -1.902 -6.146 4.991 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.004 -5.887 3.975 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.787 -6.982 4.380 1.00 0.00 C ATOM 0 H VAL A 21 -0.379 -5.624 7.212 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.001 -4.207 4.698 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.331 -6.706 5.822 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.386 -6.837 3.602 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.813 -5.332 4.449 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.604 -5.306 3.144 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.199 -7.917 4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.326 -6.431 3.560 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.036 -7.198 5.140 1.00 0.00 H new ATOM 275 N PHE A 22 -3.212 -3.273 5.542 1.00 0.00 N ATOM 276 CA PHE A 22 -4.306 -2.508 6.130 1.00 0.00 C ATOM 277 C PHE A 22 -5.589 -2.684 5.321 1.00 0.00 C ATOM 278 O PHE A 22 -5.584 -3.302 4.257 1.00 0.00 O ATOM 279 CB PHE A 22 -3.937 -1.026 6.207 1.00 0.00 C ATOM 280 CG PHE A 22 -2.675 -0.761 6.977 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.444 -1.145 6.470 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.720 -0.129 8.210 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.281 -0.903 7.177 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.560 0.116 8.920 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.340 -0.273 8.404 1.00 0.00 C ATOM 0 H PHE A 22 -3.091 -3.133 4.539 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.479 -2.884 7.138 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.825 -0.635 5.196 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.758 -0.479 6.671 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.392 -1.639 5.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.672 0.175 8.620 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.672 -1.206 6.770 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.608 0.612 9.878 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.567 -0.085 8.959 1.00 0.00 H new ATOM 295 N ARG A 23 -6.684 -2.135 5.835 1.00 0.00 N ATOM 296 CA ARG A 23 -7.975 -2.232 5.163 1.00 0.00 C ATOM 297 C ARG A 23 -8.149 -1.099 4.155 1.00 0.00 C ATOM 298 O ARG A 23 -8.364 -1.339 2.967 1.00 0.00 O ATOM 299 CB ARG A 23 -9.111 -2.197 6.187 1.00 0.00 C ATOM 300 CG ARG A 23 -8.918 -3.163 7.344 1.00 0.00 C ATOM 301 CD ARG A 23 -10.013 -3.008 8.388 1.00 0.00 C ATOM 302 NE ARG A 23 -9.659 -2.029 9.411 1.00 0.00 N ATOM 303 CZ ARG A 23 -10.211 -1.996 10.619 1.00 0.00 C ATOM 304 NH1 ARG A 23 -11.136 -2.885 10.953 1.00 0.00 N ATOM 305 NH2 ARG A 23 -9.836 -1.074 11.496 1.00 0.00 N ATOM 0 H ARG A 23 -6.704 -1.618 6.714 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.008 -3.181 4.627 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.202 -1.185 6.581 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.050 -2.429 5.684 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.914 -4.186 6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.946 -2.989 7.806 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.939 -2.703 7.900 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.203 -3.972 8.859 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.949 -1.332 9.186 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.425 -3.597 10.282 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.558 -2.858 11.881 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.123 -0.390 11.243 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.260 -1.050 12.423 1.00 0.00 H new ATOM 319 N HIS A 24 -8.054 0.136 4.638 1.00 0.00 N ATOM 320 CA HIS A 24 -8.201 1.306 3.780 1.00 0.00 C ATOM 321 C HIS A 24 -6.865 2.020 3.602 1.00 0.00 C ATOM 322 O HIS A 24 -5.904 1.747 4.319 1.00 0.00 O ATOM 323 CB HIS A 24 -9.234 2.269 4.367 1.00 0.00 C ATOM 324 CG HIS A 24 -9.965 3.066 3.332 1.00 0.00 C ATOM 325 ND1 HIS A 24 -10.187 4.423 3.445 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.526 2.692 2.158 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.854 4.847 2.386 1.00 0.00 C ATOM 328 NE2 HIS A 24 -11.071 3.816 1.590 1.00 0.00 N ATOM 0 H HIS A 24 -7.876 0.352 5.619 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.545 0.968 2.802 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.956 1.701 4.953 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.733 2.952 5.053 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.542 1.694 1.745 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.168 5.864 2.203 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.564 3.850 0.698 1.00 0.00 H new ATOM 336 N ASN A 25 -6.813 2.936 2.640 1.00 0.00 N ATOM 337 CA ASN A 25 -5.594 3.689 2.367 1.00 0.00 C ATOM 338 C ASN A 25 -5.297 4.672 3.495 1.00 0.00 C ATOM 339 O ASN A 25 -4.190 4.699 4.034 1.00 0.00 O ATOM 340 CB ASN A 25 -5.721 4.441 1.040 1.00 0.00 C ATOM 341 CG ASN A 25 -4.440 5.157 0.658 1.00 0.00 C ATOM 342 OD1 ASN A 25 -3.418 4.525 0.390 1.00 0.00 O ATOM 343 ND2 ASN A 25 -4.490 6.484 0.630 1.00 0.00 N ATOM 0 H ASN A 25 -7.600 3.175 2.037 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.767 2.982 2.299 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.991 3.738 0.251 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.532 5.166 1.112 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.660 7.020 0.379 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.359 6.967 0.860 1.00 0.00 H new ATOM 350 N SER A 26 -6.294 5.477 3.848 1.00 0.00 N ATOM 351 CA SER A 26 -6.139 6.464 4.910 1.00 0.00 C ATOM 352 C SER A 26 -5.252 5.925 6.029 1.00 0.00 C ATOM 353 O SER A 26 -4.381 6.629 6.540 1.00 0.00 O ATOM 354 CB SER A 26 -7.506 6.858 5.473 1.00 0.00 C ATOM 355 OG SER A 26 -7.371 7.766 6.553 1.00 0.00 O ATOM 0 H SER A 26 -7.217 5.465 3.414 1.00 0.00 H new ATOM 0 HA SER A 26 -5.661 7.346 4.484 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.110 7.311 4.687 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.036 5.966 5.808 1.00 0.00 H new ATOM 0 HG SER A 26 -8.259 8.003 6.894 1.00 0.00 H new ATOM 361 N TYR A 27 -5.481 4.671 6.403 1.00 0.00 N ATOM 362 CA TYR A 27 -4.705 4.036 7.462 1.00 0.00 C ATOM 363 C TYR A 27 -3.313 3.659 6.966 1.00 0.00 C ATOM 364 O TYR A 27 -2.325 3.794 7.690 1.00 0.00 O ATOM 365 CB TYR A 27 -5.430 2.791 7.977 1.00 0.00 C ATOM 366 CG TYR A 27 -6.789 3.084 8.572 1.00 0.00 C ATOM 367 CD1 TYR A 27 -6.942 4.045 9.564 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.919 2.400 8.142 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.182 4.315 10.111 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.163 2.665 8.682 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.289 3.623 9.666 1.00 0.00 C ATOM 372 OH TYR A 27 -10.525 3.890 10.208 1.00 0.00 O ATOM 0 H TYR A 27 -6.197 4.074 5.989 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.599 4.750 8.278 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.547 2.083 7.156 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.810 2.305 8.730 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.077 4.590 9.913 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.824 1.648 7.372 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.284 5.064 10.883 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.032 2.125 8.335 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.198 3.318 9.785 1.00 0.00 H new ATOM 382 N LEU A 28 -3.241 3.186 5.727 1.00 0.00 N ATOM 383 CA LEU A 28 -1.970 2.789 5.132 1.00 0.00 C ATOM 384 C LEU A 28 -1.026 3.983 5.017 1.00 0.00 C ATOM 385 O LEU A 28 0.098 3.948 5.518 1.00 0.00 O ATOM 386 CB LEU A 28 -2.201 2.173 3.751 1.00 0.00 C ATOM 387 CG LEU A 28 -0.954 1.975 2.887 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.066 1.112 3.613 1.00 0.00 C ATOM 389 CD2 LEU A 28 -1.326 1.354 1.549 1.00 0.00 C ATOM 0 H LEU A 28 -4.048 3.068 5.115 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.509 2.046 5.782 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.684 1.205 3.883 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.900 2.806 3.205 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.506 2.951 2.699 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.946 0.982 2.984 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.355 1.597 4.545 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.371 0.138 3.831 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.427 1.220 0.947 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.798 0.386 1.716 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.020 2.010 1.024 1.00 0.00 H new ATOM 401 N SER A 29 -1.492 5.038 4.357 1.00 0.00 N ATOM 402 CA SER A 29 -0.689 6.241 4.176 1.00 0.00 C ATOM 403 C SER A 29 -0.269 6.822 5.522 1.00 0.00 C ATOM 404 O SER A 29 0.916 7.047 5.772 1.00 0.00 O ATOM 405 CB SER A 29 -1.472 7.287 3.379 1.00 0.00 C ATOM 406 OG SER A 29 -0.718 8.476 3.219 1.00 0.00 O ATOM 0 H SER A 29 -2.421 5.084 3.939 1.00 0.00 H new ATOM 0 HA SER A 29 0.209 5.968 3.622 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.732 6.883 2.401 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.408 7.512 3.890 1.00 0.00 H new ATOM 0 HG SER A 29 -1.240 9.128 2.705 1.00 0.00 H new ATOM 412 N ARG A 30 -1.249 7.064 6.387 1.00 0.00 N ATOM 413 CA ARG A 30 -0.982 7.619 7.708 1.00 0.00 C ATOM 414 C ARG A 30 -0.023 6.727 8.490 1.00 0.00 C ATOM 415 O ARG A 30 0.547 7.144 9.499 1.00 0.00 O ATOM 416 CB ARG A 30 -2.288 7.788 8.487 1.00 0.00 C ATOM 417 CG ARG A 30 -2.659 6.574 9.325 1.00 0.00 C ATOM 418 CD ARG A 30 -3.965 6.791 10.072 1.00 0.00 C ATOM 419 NE ARG A 30 -3.753 7.409 11.378 1.00 0.00 N ATOM 420 CZ ARG A 30 -3.122 6.809 12.381 1.00 0.00 C ATOM 421 NH1 ARG A 30 -2.644 5.582 12.228 1.00 0.00 N ATOM 422 NH2 ARG A 30 -2.969 7.436 13.540 1.00 0.00 N ATOM 0 H ARG A 30 -2.235 6.884 6.196 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.516 8.595 7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.202 8.657 9.140 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.096 7.995 7.785 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.748 5.699 8.681 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.861 6.365 10.038 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.623 7.422 9.475 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.472 5.835 10.202 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.109 8.353 11.528 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.760 5.097 11.339 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.160 5.123 13.000 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.336 8.380 13.662 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.484 6.974 14.310 1.00 0.00 H new ATOM 436 N HIS A 31 0.151 5.497 8.018 1.00 0.00 N ATOM 437 CA HIS A 31 1.042 4.545 8.672 1.00 0.00 C ATOM 438 C HIS A 31 2.442 4.609 8.070 1.00 0.00 C ATOM 439 O HIS A 31 3.425 4.813 8.782 1.00 0.00 O ATOM 440 CB HIS A 31 0.485 3.126 8.550 1.00 0.00 C ATOM 441 CG HIS A 31 1.545 2.068 8.517 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.147 1.571 9.654 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.108 1.411 7.477 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.036 0.655 9.314 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.031 0.538 7.998 1.00 0.00 N ATOM 0 H HIS A 31 -0.313 5.136 7.185 1.00 0.00 H new ATOM 0 HA HIS A 31 1.107 4.812 9.727 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.183 2.933 9.389 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.115 3.057 7.642 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.875 1.548 6.431 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.661 0.097 9.996 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.617 -0.097 7.457 1.00 0.00 H new ATOM 453 N GLN A 32 2.524 4.432 6.755 1.00 0.00 N ATOM 454 CA GLN A 32 3.805 4.468 6.059 1.00 0.00 C ATOM 455 C GLN A 32 4.630 5.672 6.499 1.00 0.00 C ATOM 456 O GLN A 32 5.856 5.600 6.582 1.00 0.00 O ATOM 457 CB GLN A 32 3.585 4.510 4.545 1.00 0.00 C ATOM 458 CG GLN A 32 3.091 3.195 3.965 1.00 0.00 C ATOM 459 CD GLN A 32 2.262 3.385 2.710 1.00 0.00 C ATOM 460 OE1 GLN A 32 1.650 4.434 2.509 1.00 0.00 O ATOM 461 NE2 GLN A 32 2.239 2.368 1.856 1.00 0.00 N ATOM 0 H GLN A 32 1.720 4.262 6.151 1.00 0.00 H new ATOM 0 HA GLN A 32 4.355 3.562 6.314 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.864 5.294 4.313 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.521 4.784 4.058 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.946 2.558 3.738 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.495 2.673 4.714 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.761 1.517 2.063 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.699 2.438 0.994 1.00 0.00 H new ATOM 470 N ARG A 33 3.949 6.779 6.779 1.00 0.00 N ATOM 471 CA ARG A 33 4.620 8.000 7.209 1.00 0.00 C ATOM 472 C ARG A 33 5.646 7.702 8.299 1.00 0.00 C ATOM 473 O ARG A 33 6.682 8.361 8.386 1.00 0.00 O ATOM 474 CB ARG A 33 3.597 9.016 7.720 1.00 0.00 C ATOM 475 CG ARG A 33 3.189 8.794 9.167 1.00 0.00 C ATOM 476 CD ARG A 33 2.401 9.976 9.710 1.00 0.00 C ATOM 477 NE ARG A 33 2.160 9.859 11.146 1.00 0.00 N ATOM 478 CZ ARG A 33 1.186 10.500 11.782 1.00 0.00 C ATOM 479 NH1 ARG A 33 0.366 11.299 11.113 1.00 0.00 N ATOM 480 NH2 ARG A 33 1.030 10.342 13.090 1.00 0.00 N ATOM 0 H ARG A 33 2.934 6.855 6.716 1.00 0.00 H new ATOM 0 HA ARG A 33 5.141 8.421 6.349 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.011 10.019 7.618 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.709 8.973 7.090 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.587 7.888 9.242 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.078 8.637 9.777 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.945 10.898 9.508 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.447 10.047 9.187 1.00 0.00 H new ATOM 0 HE ARG A 33 2.773 9.252 11.690 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.482 11.423 10.107 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.381 11.790 11.604 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.658 9.728 13.608 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.282 10.835 13.578 1.00 0.00 H new ATOM 494 N ILE A 34 5.348 6.707 9.127 1.00 0.00 N ATOM 495 CA ILE A 34 6.244 6.322 10.211 1.00 0.00 C ATOM 496 C ILE A 34 7.652 6.053 9.690 1.00 0.00 C ATOM 497 O ILE A 34 8.641 6.357 10.358 1.00 0.00 O ATOM 498 CB ILE A 34 5.733 5.069 10.946 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.975 3.819 10.098 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.255 5.214 11.275 1.00 0.00 C ATOM 501 CD1 ILE A 34 5.666 2.527 10.823 1.00 0.00 C ATOM 0 H ILE A 34 4.494 6.153 9.068 1.00 0.00 H new ATOM 0 HA ILE A 34 6.271 7.158 10.910 1.00 0.00 H new ATOM 0 HB ILE A 34 6.285 4.964 11.880 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.363 3.876 9.198 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.016 3.805 9.775 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.908 4.320 11.794 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.108 6.085 11.914 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.688 5.341 10.353 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.860 1.683 10.161 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.297 2.447 11.708 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.618 2.519 11.122 1.00 0.00 H new ATOM 513 N HIS A 35 7.736 5.481 8.493 1.00 0.00 N ATOM 514 CA HIS A 35 9.024 5.173 7.881 1.00 0.00 C ATOM 515 C HIS A 35 9.691 6.440 7.354 1.00 0.00 C ATOM 516 O HIS A 35 10.813 6.770 7.738 1.00 0.00 O ATOM 517 CB HIS A 35 8.844 4.166 6.745 1.00 0.00 C ATOM 518 CG HIS A 35 7.982 2.997 7.111 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.319 2.094 8.096 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.790 2.588 6.618 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.371 1.178 8.193 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.432 1.455 7.307 1.00 0.00 N ATOM 0 H HIS A 35 6.928 5.221 7.928 1.00 0.00 H new ATOM 0 HA HIS A 35 9.667 4.736 8.645 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.407 4.674 5.886 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.823 3.802 6.435 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.225 3.064 5.830 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.365 0.345 8.880 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.579 0.915 7.158 1.00 0.00 H new