USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 217 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 10 CYS SG : rot 160:sc= 1.57 USER MOD Set 1.2: A 13 CYS SG : rot -43:sc= 0.508 USER MOD Set 1.3: A 26 HIS : no HE2:sc= 0.377 K(o=1.7,f=0.65) USER MOD Set 1.4: A 30 CYS SG : rot 140:sc= -0.772 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 25 GLN : amide:sc= 1.02 K(o=1,f=-0.011) USER MOD Single : A 27 MET CE :methyl -133:sc= -1.38 (180deg=-3.82!) USER MOD Single : A 28 LYS NZ :NH3+ 135:sc= 1.26 (180deg=0.578) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 3.369 -11.244 -1.148 1.00 0.00 N ATOM 101 CA LEU A 7 2.177 -10.625 -0.570 1.00 0.00 C ATOM 102 C LEU A 7 1.499 -9.710 -1.585 1.00 0.00 C ATOM 103 O LEU A 7 1.704 -9.833 -2.797 1.00 0.00 O ATOM 104 CB LEU A 7 2.500 -9.842 0.710 1.00 0.00 C ATOM 105 CG LEU A 7 2.723 -10.685 1.972 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.782 -11.881 1.991 1.00 0.00 C ATOM 107 CD2 LEU A 7 4.172 -11.146 2.067 1.00 0.00 C ATOM 0 HA LEU A 7 1.494 -11.432 -0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.395 -9.245 0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.685 -9.144 0.902 1.00 0.00 H new ATOM 0 HG LEU A 7 2.506 -10.061 2.839 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.956 -12.466 2.894 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.750 -11.532 1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.966 -12.503 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.306 -11.742 2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.420 -11.750 1.194 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.829 -10.277 2.105 1.00 0.00 H new ATOM 119 N TYR A 8 0.611 -8.866 -1.092 1.00 0.00 N ATOM 120 CA TYR A 8 -0.181 -8.003 -1.949 1.00 0.00 C ATOM 121 C TYR A 8 0.058 -6.550 -1.582 1.00 0.00 C ATOM 122 O TYR A 8 -0.426 -6.068 -0.562 1.00 0.00 O ATOM 123 CB TYR A 8 -1.659 -8.379 -1.828 1.00 0.00 C ATOM 124 CG TYR A 8 -1.882 -9.873 -1.934 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.757 -10.695 -0.819 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.177 -10.465 -3.152 1.00 0.00 C ATOM 127 CE1 TYR A 8 -1.925 -12.060 -0.915 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.343 -11.832 -3.257 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.214 -12.625 -2.137 1.00 0.00 C ATOM 130 OH TYR A 8 -2.379 -13.987 -2.240 1.00 0.00 O ATOM 0 H TYR A 8 0.420 -8.760 -0.096 1.00 0.00 H new ATOM 0 HA TYR A 8 0.119 -8.137 -2.988 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.045 -8.023 -0.873 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.226 -7.873 -2.610 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.524 -10.256 0.140 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.279 -9.848 -4.032 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.831 -12.682 -0.037 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.573 -12.278 -4.213 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.579 -14.223 -3.170 1.00 0.00 H new ATOM 140 N LEU A 9 0.953 -5.922 -2.324 1.00 0.00 N ATOM 141 CA LEU A 9 1.410 -4.582 -2.005 1.00 0.00 C ATOM 142 C LEU A 9 0.425 -3.519 -2.480 1.00 0.00 C ATOM 143 O LEU A 9 0.027 -3.503 -3.649 1.00 0.00 O ATOM 144 CB LEU A 9 2.778 -4.349 -2.648 1.00 0.00 C ATOM 145 CG LEU A 9 3.375 -2.955 -2.453 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.943 -2.804 -1.052 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.451 -2.696 -3.495 1.00 0.00 C ATOM 0 H LEU A 9 1.381 -6.323 -3.159 1.00 0.00 H new ATOM 0 HA LEU A 9 1.486 -4.498 -0.921 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.477 -5.083 -2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.693 -4.541 -3.718 1.00 0.00 H new ATOM 0 HG LEU A 9 2.582 -2.218 -2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.363 -1.805 -0.935 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.149 -2.952 -0.320 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.725 -3.547 -0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.869 -1.700 -3.347 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.241 -3.440 -3.395 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.015 -2.762 -4.492 1.00 0.00 H new ATOM 159 N CYS A 10 0.185 -2.541 -1.618 1.00 0.00 N ATOM 160 CA CYS A 10 -0.537 -1.356 -1.993 1.00 0.00 C ATOM 161 C CYS A 10 0.442 -0.393 -2.624 1.00 0.00 C ATOM 162 O CYS A 10 1.549 -0.201 -2.129 1.00 0.00 O ATOM 163 CB CYS A 10 -1.201 -0.706 -0.775 1.00 0.00 C ATOM 164 SG CYS A 10 -1.734 1.021 -1.039 1.00 0.00 S ATOM 0 H CYS A 10 0.489 -2.556 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.327 -1.617 -2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.068 -1.301 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.504 -0.734 0.062 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.628 1.340 -0.151 1.00 0.00 H new ATOM 169 N GLU A 11 0.066 0.138 -3.750 1.00 0.00 N ATOM 170 CA GLU A 11 0.935 1.034 -4.491 1.00 0.00 C ATOM 171 C GLU A 11 0.597 2.487 -4.173 1.00 0.00 C ATOM 172 O GLU A 11 0.978 3.401 -4.904 1.00 0.00 O ATOM 173 CB GLU A 11 0.821 0.753 -5.988 1.00 0.00 C ATOM 174 CG GLU A 11 1.139 -0.691 -6.333 1.00 0.00 C ATOM 175 CD GLU A 11 1.609 -0.871 -7.757 1.00 0.00 C ATOM 176 OE1 GLU A 11 0.761 -0.893 -8.677 1.00 0.00 O ATOM 177 OE2 GLU A 11 2.830 -1.022 -7.967 1.00 0.00 O ATOM 0 H GLU A 11 -0.841 -0.029 -4.186 1.00 0.00 H new ATOM 0 HA GLU A 11 1.968 0.859 -4.190 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.189 0.990 -6.323 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.499 1.411 -6.531 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.908 -1.060 -5.654 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.251 -1.301 -6.170 1.00 0.00 H new ATOM 184 N PHE A 12 -0.124 2.688 -3.076 1.00 0.00 N ATOM 185 CA PHE A 12 -0.515 4.024 -2.653 1.00 0.00 C ATOM 186 C PHE A 12 0.178 4.402 -1.341 1.00 0.00 C ATOM 187 O PHE A 12 0.820 5.453 -1.255 1.00 0.00 O ATOM 188 CB PHE A 12 -2.036 4.109 -2.513 1.00 0.00 C ATOM 189 CG PHE A 12 -2.769 3.629 -3.735 1.00 0.00 C ATOM 190 CD1 PHE A 12 -2.699 4.339 -4.923 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.517 2.460 -3.701 1.00 0.00 C ATOM 192 CE1 PHE A 12 -3.362 3.896 -6.050 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.178 2.013 -4.826 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.102 2.733 -6.002 1.00 0.00 C ATOM 0 H PHE A 12 -0.449 1.940 -2.463 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.199 4.737 -3.414 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.349 3.517 -1.653 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.319 5.142 -2.309 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.119 5.249 -4.968 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.582 1.894 -2.783 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.301 4.460 -6.969 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.755 1.101 -4.787 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.621 2.386 -6.883 1.00 0.00 H new ATOM 204 N CYS A 13 0.163 3.495 -0.363 1.00 0.00 N ATOM 205 CA CYS A 13 0.905 3.715 0.878 1.00 0.00 C ATOM 206 C CYS A 13 2.062 2.727 0.984 1.00 0.00 C ATOM 207 O CYS A 13 2.876 2.801 1.910 1.00 0.00 O ATOM 208 CB CYS A 13 -0.010 3.618 2.110 1.00 0.00 C ATOM 209 SG CYS A 13 -0.743 1.974 2.405 1.00 0.00 S ATOM 0 H CYS A 13 -0.347 2.613 -0.405 1.00 0.00 H new ATOM 0 HA CYS A 13 1.309 4.727 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.563 3.906 2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.816 4.344 2.002 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.157 1.475 1.278 1.00 0.00 H new ATOM 214 N LEU A 14 2.144 1.841 -0.003 1.00 0.00 N ATOM 215 CA LEU A 14 3.214 0.855 -0.103 1.00 0.00 C ATOM 216 C LEU A 14 3.310 -0.011 1.153 1.00 0.00 C ATOM 217 O LEU A 14 4.332 -0.032 1.842 1.00 0.00 O ATOM 218 CB LEU A 14 4.545 1.540 -0.416 1.00 0.00 C ATOM 219 CG LEU A 14 4.664 2.052 -1.854 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.513 3.309 -1.911 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.241 0.977 -2.758 1.00 0.00 C ATOM 0 H LEU A 14 1.465 1.787 -0.762 1.00 0.00 H new ATOM 0 HA LEU A 14 2.974 0.184 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.680 2.378 0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.356 0.838 -0.224 1.00 0.00 H new ATOM 0 HG LEU A 14 3.664 2.301 -2.210 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.583 3.654 -2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.055 4.086 -1.299 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.512 3.091 -1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.318 1.360 -3.776 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.231 0.694 -2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.589 0.104 -2.747 1.00 0.00 H new ATOM 233 N LYS A 15 2.260 -0.789 1.382 1.00 0.00 N ATOM 234 CA LYS A 15 2.218 -1.743 2.481 1.00 0.00 C ATOM 235 C LYS A 15 1.791 -3.108 1.949 1.00 0.00 C ATOM 236 O LYS A 15 1.021 -3.182 0.992 1.00 0.00 O ATOM 237 CB LYS A 15 1.242 -1.263 3.559 1.00 0.00 C ATOM 238 CG LYS A 15 1.166 -2.175 4.771 1.00 0.00 C ATOM 239 CD LYS A 15 1.963 -1.618 5.936 1.00 0.00 C ATOM 240 CE LYS A 15 2.280 -2.695 6.960 1.00 0.00 C ATOM 241 NZ LYS A 15 1.792 -2.331 8.315 1.00 0.00 N ATOM 0 H LYS A 15 1.415 -0.776 0.811 1.00 0.00 H new ATOM 0 HA LYS A 15 3.209 -1.826 2.927 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.538 -0.266 3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.248 -1.173 3.121 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.125 -2.301 5.068 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.545 -3.163 4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.891 -1.181 5.567 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.400 -0.816 6.413 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.824 -3.636 6.651 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.357 -2.858 6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.028 -3.091 8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.246 -1.447 8.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.761 -2.200 8.289 1.00 0.00 H new ATOM 255 N TYR A 16 2.336 -4.175 2.519 1.00 0.00 N ATOM 256 CA TYR A 16 2.036 -5.521 2.055 1.00 0.00 C ATOM 257 C TYR A 16 0.852 -6.111 2.810 1.00 0.00 C ATOM 258 O TYR A 16 0.815 -6.098 4.039 1.00 0.00 O ATOM 259 CB TYR A 16 3.257 -6.427 2.229 1.00 0.00 C ATOM 260 CG TYR A 16 4.365 -6.153 1.240 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.217 -6.468 -0.104 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.562 -5.583 1.652 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.229 -6.220 -1.010 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.579 -5.335 0.751 1.00 0.00 C ATOM 265 CZ TYR A 16 6.406 -5.654 -0.578 1.00 0.00 C ATOM 266 OH TYR A 16 7.419 -5.409 -1.477 1.00 0.00 O ATOM 0 H TYR A 16 2.987 -4.133 3.303 1.00 0.00 H new ATOM 0 HA TYR A 16 1.778 -5.459 0.998 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.647 -6.306 3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.944 -7.466 2.131 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.295 -6.914 -0.446 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.700 -5.330 2.693 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.097 -6.469 -2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.505 -4.893 1.087 1.00 0.00 H new ATOM 0 HH TYR A 16 8.180 -5.006 -1.010 1.00 0.00 H new ATOM 276 N MET A 17 -0.101 -6.649 2.065 1.00 0.00 N ATOM 277 CA MET A 17 -1.262 -7.293 2.659 1.00 0.00 C ATOM 278 C MET A 17 -1.094 -8.805 2.625 1.00 0.00 C ATOM 279 O MET A 17 -0.404 -9.337 1.757 1.00 0.00 O ATOM 280 CB MET A 17 -2.545 -6.892 1.924 1.00 0.00 C ATOM 281 CG MET A 17 -2.741 -5.390 1.804 1.00 0.00 C ATOM 282 SD MET A 17 -3.020 -4.582 3.391 1.00 0.00 S ATOM 283 CE MET A 17 -2.099 -3.065 3.154 1.00 0.00 C ATOM 0 H MET A 17 -0.093 -6.652 1.045 1.00 0.00 H new ATOM 0 HA MET A 17 -1.343 -6.964 3.695 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.531 -7.328 0.925 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.401 -7.320 2.447 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.863 -4.952 1.330 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.589 -5.192 1.149 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.172 -2.451 4.051 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.053 -3.301 2.960 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.511 -2.518 2.306 1.00 0.00 H new ATOM 293 N LYS A 18 -1.661 -9.480 3.618 1.00 0.00 N ATOM 294 CA LYS A 18 -1.494 -10.923 3.763 1.00 0.00 C ATOM 295 C LYS A 18 -2.404 -11.690 2.814 1.00 0.00 C ATOM 296 O LYS A 18 -2.085 -12.806 2.398 1.00 0.00 O ATOM 297 CB LYS A 18 -1.777 -11.349 5.207 1.00 0.00 C ATOM 298 CG LYS A 18 -0.827 -10.739 6.224 1.00 0.00 C ATOM 299 CD LYS A 18 0.591 -11.253 6.038 1.00 0.00 C ATOM 300 CE LYS A 18 1.601 -10.118 6.063 1.00 0.00 C ATOM 301 NZ LYS A 18 2.974 -10.599 6.358 1.00 0.00 N ATOM 0 H LYS A 18 -2.243 -9.050 4.337 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.461 -11.161 3.510 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.799 -11.070 5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.717 -12.435 5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.837 -9.653 6.128 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.171 -10.973 7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.826 -11.969 6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.665 -11.787 5.090 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.595 -9.607 5.100 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.305 -9.386 6.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.630 -9.792 6.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.987 -11.064 7.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.268 -11.278 5.627 1.00 0.00 H new ATOM 315 N SER A 19 -3.544 -11.105 2.485 1.00 0.00 N ATOM 316 CA SER A 19 -4.498 -11.746 1.594 1.00 0.00 C ATOM 317 C SER A 19 -5.017 -10.744 0.571 1.00 0.00 C ATOM 318 O SER A 19 -5.057 -9.541 0.840 1.00 0.00 O ATOM 319 CB SER A 19 -5.656 -12.330 2.402 1.00 0.00 C ATOM 320 OG SER A 19 -5.220 -12.746 3.686 1.00 0.00 O ATOM 0 H SER A 19 -3.832 -10.186 2.822 1.00 0.00 H new ATOM 0 HA SER A 19 -3.998 -12.556 1.063 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.444 -11.585 2.505 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.086 -13.177 1.868 1.00 0.00 H new ATOM 0 HG SER A 19 -5.978 -13.115 4.185 1.00 0.00 H new ATOM 326 N ARG A 20 -5.383 -11.233 -0.611 1.00 0.00 N ATOM 327 CA ARG A 20 -5.859 -10.359 -1.676 1.00 0.00 C ATOM 328 C ARG A 20 -7.177 -9.703 -1.294 1.00 0.00 C ATOM 329 O ARG A 20 -7.394 -8.529 -1.578 1.00 0.00 O ATOM 330 CB ARG A 20 -6.015 -11.121 -2.992 1.00 0.00 C ATOM 331 CG ARG A 20 -5.647 -10.286 -4.206 1.00 0.00 C ATOM 332 CD ARG A 20 -5.686 -11.104 -5.487 1.00 0.00 C ATOM 333 NE ARG A 20 -7.036 -11.568 -5.806 1.00 0.00 N ATOM 334 CZ ARG A 20 -8.016 -10.782 -6.261 1.00 0.00 C ATOM 335 NH1 ARG A 20 -7.798 -9.493 -6.487 1.00 0.00 N ATOM 336 NH2 ARG A 20 -9.213 -11.301 -6.497 1.00 0.00 N ATOM 0 H ARG A 20 -5.359 -12.224 -0.853 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.109 -9.580 -1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.388 -12.012 -2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.046 -11.460 -3.090 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.335 -9.445 -4.291 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.649 -9.869 -4.071 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.306 -10.502 -6.312 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.022 -11.963 -5.388 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.243 -12.558 -5.672 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.876 -9.094 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.553 -8.901 -6.834 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.380 -12.293 -6.331 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.967 -10.708 -6.844 1.00 0.00 H new ATOM 350 N THR A 21 -8.018 -10.440 -0.578 1.00 0.00 N ATOM 351 CA THR A 21 -9.294 -9.908 -0.118 1.00 0.00 C ATOM 352 C THR A 21 -9.078 -8.750 0.864 1.00 0.00 C ATOM 353 O THR A 21 -9.889 -7.821 0.934 1.00 0.00 O ATOM 354 CB THR A 21 -10.169 -11.018 0.520 1.00 0.00 C ATOM 355 OG1 THR A 21 -11.542 -10.831 0.152 1.00 0.00 O ATOM 356 CG2 THR A 21 -10.046 -11.049 2.039 1.00 0.00 C ATOM 0 H THR A 21 -7.839 -11.406 -0.304 1.00 0.00 H new ATOM 0 HA THR A 21 -9.828 -9.523 -0.987 1.00 0.00 H new ATOM 0 HB THR A 21 -9.807 -11.973 0.140 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.088 -11.537 0.557 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.677 -11.843 2.439 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.009 -11.236 2.316 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.364 -10.091 2.449 1.00 0.00 H new ATOM 364 N ILE A 22 -7.924 -8.746 1.529 1.00 0.00 N ATOM 365 CA ILE A 22 -7.558 -7.661 2.423 1.00 0.00 C ATOM 366 C ILE A 22 -7.165 -6.431 1.618 1.00 0.00 C ATOM 367 O ILE A 22 -7.618 -5.320 1.900 1.00 0.00 O ATOM 368 CB ILE A 22 -6.391 -8.075 3.347 1.00 0.00 C ATOM 369 CG1 ILE A 22 -6.855 -9.146 4.338 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.839 -6.867 4.087 1.00 0.00 C ATOM 371 CD1 ILE A 22 -5.730 -9.758 5.144 1.00 0.00 C ATOM 0 H ILE A 22 -7.227 -9.488 1.462 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.423 -7.427 3.043 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.593 -8.492 2.732 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.582 -8.706 5.021 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.370 -9.936 3.791 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.018 -7.180 4.732 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.476 -6.134 3.367 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.627 -6.420 4.693 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.135 -10.508 5.824 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.014 -10.228 4.470 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.229 -8.979 5.719 1.00 0.00 H new ATOM 382 N LEU A 23 -6.370 -6.648 0.574 1.00 0.00 N ATOM 383 CA LEU A 23 -5.949 -5.571 -0.312 1.00 0.00 C ATOM 384 C LEU A 23 -7.142 -5.006 -1.075 1.00 0.00 C ATOM 385 O LEU A 23 -7.207 -3.811 -1.342 1.00 0.00 O ATOM 386 CB LEU A 23 -4.881 -6.066 -1.293 1.00 0.00 C ATOM 387 CG LEU A 23 -4.269 -4.987 -2.190 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.432 -4.015 -1.372 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.435 -5.624 -3.289 1.00 0.00 C ATOM 0 H LEU A 23 -6.004 -7.566 0.321 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.519 -4.777 0.299 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.081 -6.540 -0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.322 -6.836 -1.927 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.079 -4.425 -2.654 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.007 -3.257 -2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.061 -3.534 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.627 -4.557 -0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.006 -4.844 -3.919 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.633 -6.212 -2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.067 -6.273 -3.895 1.00 0.00 H new ATOM 401 N GLN A 24 -8.107 -5.866 -1.375 1.00 0.00 N ATOM 402 CA GLN A 24 -9.324 -5.445 -2.058 1.00 0.00 C ATOM 403 C GLN A 24 -10.139 -4.505 -1.172 1.00 0.00 C ATOM 404 O GLN A 24 -10.684 -3.508 -1.644 1.00 0.00 O ATOM 405 CB GLN A 24 -10.162 -6.659 -2.446 1.00 0.00 C ATOM 406 CG GLN A 24 -9.670 -7.352 -3.703 1.00 0.00 C ATOM 407 CD GLN A 24 -10.389 -8.656 -3.967 1.00 0.00 C ATOM 408 OE1 GLN A 24 -9.851 -9.736 -3.724 1.00 0.00 O ATOM 409 NE2 GLN A 24 -11.611 -8.565 -4.465 1.00 0.00 N ATOM 0 H GLN A 24 -8.070 -6.861 -1.156 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.041 -4.910 -2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.159 -7.372 -1.622 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.196 -6.346 -2.593 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.805 -6.688 -4.556 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.601 -7.543 -3.614 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.019 -7.649 -4.651 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.146 -9.411 -4.663 1.00 0.00 H new ATOM 418 N GLN A 25 -10.129 -4.776 0.131 1.00 0.00 N ATOM 419 CA GLN A 25 -10.786 -3.906 1.102 1.00 0.00 C ATOM 420 C GLN A 25 -9.983 -2.622 1.289 1.00 0.00 C ATOM 421 O GLN A 25 -10.484 -1.636 1.828 1.00 0.00 O ATOM 422 CB GLN A 25 -10.924 -4.618 2.453 1.00 0.00 C ATOM 423 CG GLN A 25 -12.046 -5.638 2.502 1.00 0.00 C ATOM 424 CD GLN A 25 -11.884 -6.624 3.642 1.00 0.00 C ATOM 425 OE1 GLN A 25 -12.504 -6.490 4.695 1.00 0.00 O ATOM 426 NE2 GLN A 25 -11.048 -7.629 3.439 1.00 0.00 N ATOM 0 H GLN A 25 -9.673 -5.592 0.539 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.778 -3.661 0.723 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -9.983 -5.117 2.687 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.091 -3.872 3.230 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -12.999 -5.120 2.606 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.080 -6.181 1.558 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -10.551 -7.708 2.552 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -10.901 -8.325 4.170 1.00 0.00 H new ATOM 435 N HIS A 26 -8.714 -2.674 0.901 1.00 0.00 N ATOM 436 CA HIS A 26 -7.799 -1.559 1.090 1.00 0.00 C ATOM 437 C HIS A 26 -7.806 -0.622 -0.117 1.00 0.00 C ATOM 438 O HIS A 26 -7.937 0.596 0.030 1.00 0.00 O ATOM 439 CB HIS A 26 -6.382 -2.090 1.342 1.00 0.00 C ATOM 440 CG HIS A 26 -5.390 -1.027 1.695 1.00 0.00 C ATOM 441 ND1 HIS A 26 -5.156 -0.579 2.985 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.561 -0.315 0.892 1.00 0.00 C ATOM 443 CE1 HIS A 26 -4.213 0.374 2.920 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.832 0.556 1.679 1.00 0.00 N ATOM 0 H HIS A 26 -8.294 -3.486 0.449 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.132 -0.987 1.956 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.417 -2.823 2.148 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.037 -2.614 0.450 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.617 -0.913 3.831 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.484 -0.412 -0.181 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.823 0.914 3.770 1.00 0.00 H new ATOM 452 N MET A 27 -7.668 -1.186 -1.313 1.00 0.00 N ATOM 453 CA MET A 27 -7.667 -0.377 -2.523 1.00 0.00 C ATOM 454 C MET A 27 -9.074 0.022 -2.892 1.00 0.00 C ATOM 455 O MET A 27 -9.816 -0.716 -3.542 1.00 0.00 O ATOM 456 CB MET A 27 -7.029 -1.074 -3.703 1.00 0.00 C ATOM 457 CG MET A 27 -5.693 -1.731 -3.404 1.00 0.00 C ATOM 458 SD MET A 27 -4.799 -2.189 -4.902 1.00 0.00 S ATOM 459 CE MET A 27 -3.137 -1.670 -4.478 1.00 0.00 C ATOM 0 H MET A 27 -7.557 -2.188 -1.468 1.00 0.00 H new ATOM 0 HA MET A 27 -7.068 0.505 -2.296 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.717 -1.833 -4.075 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.891 -0.349 -4.505 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.081 -1.050 -2.813 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.857 -2.621 -2.796 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.709 -1.106 -5.307 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.168 -1.041 -3.588 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.521 -2.547 -4.281 1.00 0.00 H new ATOM 469 N LYS A 28 -9.364 1.239 -2.518 1.00 0.00 N ATOM 470 CA LYS A 28 -10.642 1.911 -2.761 1.00 0.00 C ATOM 471 C LYS A 28 -10.669 3.225 -1.987 1.00 0.00 C ATOM 472 O LYS A 28 -11.571 4.046 -2.154 1.00 0.00 O ATOM 473 CB LYS A 28 -11.872 1.049 -2.386 1.00 0.00 C ATOM 474 CG LYS A 28 -11.705 0.135 -1.171 1.00 0.00 C ATOM 475 CD LYS A 28 -11.270 0.910 0.056 1.00 0.00 C ATOM 476 CE LYS A 28 -12.420 1.132 1.028 1.00 0.00 C ATOM 477 NZ LYS A 28 -12.806 -0.118 1.740 1.00 0.00 N ATOM 0 H LYS A 28 -8.699 1.826 -2.014 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.713 2.092 -3.834 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.715 1.715 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.135 0.433 -3.246 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.647 -0.373 -0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.968 -0.637 -1.394 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.468 0.370 0.560 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.863 1.874 -0.250 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.135 1.890 1.758 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.282 1.520 0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.935 0.085 2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.696 -0.482 1.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.057 -0.830 1.622 1.00 0.00 H new ATOM 491 N LYS A 29 -9.698 3.383 -1.094 1.00 0.00 N ATOM 492 CA LYS A 29 -9.614 4.557 -0.245 1.00 0.00 C ATOM 493 C LYS A 29 -8.249 5.217 -0.374 1.00 0.00 C ATOM 494 O LYS A 29 -8.145 6.439 -0.454 1.00 0.00 O ATOM 495 CB LYS A 29 -9.872 4.163 1.215 1.00 0.00 C ATOM 496 CG LYS A 29 -9.776 5.322 2.193 1.00 0.00 C ATOM 497 CD LYS A 29 -8.574 5.179 3.112 1.00 0.00 C ATOM 498 CE LYS A 29 -8.275 6.479 3.839 1.00 0.00 C ATOM 499 NZ LYS A 29 -7.271 7.305 3.117 1.00 0.00 N ATOM 0 H LYS A 29 -8.953 2.703 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.373 5.272 -0.564 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.864 3.718 1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.155 3.395 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.704 6.259 1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.687 5.372 2.789 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.762 4.389 3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.703 4.877 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.197 7.049 3.955 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.908 6.257 4.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.097 8.182 3.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.382 6.772 3.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.631 7.539 2.170 1.00 0.00 H new ATOM 513 N CYS A 30 -7.213 4.395 -0.365 1.00 0.00 N ATOM 514 CA CYS A 30 -5.837 4.863 -0.415 1.00 0.00 C ATOM 515 C CYS A 30 -5.566 5.708 -1.663 1.00 0.00 C ATOM 516 O CYS A 30 -4.934 6.765 -1.585 1.00 0.00 O ATOM 517 CB CYS A 30 -4.896 3.657 -0.372 1.00 0.00 C ATOM 518 SG CYS A 30 -3.461 3.864 0.724 1.00 0.00 S ATOM 0 H CYS A 30 -7.303 3.380 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.660 5.504 0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.461 2.782 -0.050 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.540 3.453 -1.382 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.238 2.753 1.361 1.00 0.00 H new