USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 100:sc= -0.775 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= 0.173 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.34 X(o=-3.9,f=-4.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.94 K(o=-3.9,f=-6!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= -1.54 K(o=-1.5,f=-2.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0031 X(o=-0.0031,f=-0.026) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.923 F(o=-2.1!,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.220 -5.287 -2.169 1.00 0.00 N ATOM 146 CA TYR A 13 -10.403 -4.245 -1.559 1.00 0.00 C ATOM 147 C TYR A 13 -9.844 -3.301 -2.619 1.00 0.00 C ATOM 148 O TYR A 13 -9.038 -3.699 -3.461 1.00 0.00 O ATOM 149 CB TYR A 13 -9.257 -4.868 -0.760 1.00 0.00 C ATOM 150 CG TYR A 13 -9.700 -5.972 0.174 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.297 -5.679 1.394 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.522 -7.308 -0.164 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.703 -6.684 2.250 1.00 0.00 C ATOM 154 CE2 TYR A 13 -9.926 -8.319 0.686 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.516 -8.002 1.892 1.00 0.00 C ATOM 156 OH TYR A 13 -10.919 -9.007 2.741 1.00 0.00 O ATOM 0 HA TYR A 13 -11.037 -3.670 -0.884 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.516 -5.266 -1.453 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.764 -4.088 -0.179 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.446 -4.648 1.678 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.060 -7.560 -1.107 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.165 -6.439 3.195 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.781 -9.352 0.408 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.716 -9.877 2.338 1.00 0.00 H new ATOM 166 N LYS A 14 -10.277 -2.045 -2.571 1.00 0.00 N ATOM 167 CA LYS A 14 -9.820 -1.041 -3.524 1.00 0.00 C ATOM 168 C LYS A 14 -9.103 0.100 -2.810 1.00 0.00 C ATOM 169 O LYS A 14 -9.518 0.531 -1.734 1.00 0.00 O ATOM 170 CB LYS A 14 -11.003 -0.493 -4.325 1.00 0.00 C ATOM 171 CG LYS A 14 -10.638 0.670 -5.231 1.00 0.00 C ATOM 172 CD LYS A 14 -11.873 1.417 -5.706 1.00 0.00 C ATOM 173 CE LYS A 14 -11.533 2.418 -6.799 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.756 2.988 -7.429 1.00 0.00 N ATOM 0 H LYS A 14 -10.944 -1.699 -1.882 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.117 -1.517 -4.207 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.424 -1.296 -4.930 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.782 -0.173 -3.633 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.980 1.356 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.082 0.300 -6.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.609 0.705 -6.079 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.331 1.937 -4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.932 3.224 -6.379 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.925 1.931 -7.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.482 3.666 -8.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.318 2.222 -7.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.324 3.475 -6.707 1.00 0.00 H new ATOM 188 N CYS A 15 -8.025 0.587 -3.416 1.00 0.00 N ATOM 189 CA CYS A 15 -7.250 1.679 -2.840 1.00 0.00 C ATOM 190 C CYS A 15 -7.962 3.015 -3.039 1.00 0.00 C ATOM 191 O CYS A 15 -8.234 3.422 -4.167 1.00 0.00 O ATOM 192 CB CYS A 15 -5.857 1.732 -3.469 1.00 0.00 C ATOM 193 SG CYS A 15 -4.695 2.842 -2.611 1.00 0.00 S ATOM 0 H CYS A 15 -7.668 0.242 -4.307 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.151 1.496 -1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.438 0.726 -3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.951 2.053 -4.506 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.915 2.143 -1.841 1.00 0.00 H new ATOM 198 N ASN A 16 -8.260 3.690 -1.934 1.00 0.00 N ATOM 199 CA ASN A 16 -8.939 4.980 -1.986 1.00 0.00 C ATOM 200 C ASN A 16 -7.967 6.092 -2.368 1.00 0.00 C ATOM 201 O ASN A 16 -8.309 7.273 -2.316 1.00 0.00 O ATOM 202 CB ASN A 16 -9.586 5.294 -0.636 1.00 0.00 C ATOM 203 CG ASN A 16 -10.770 6.233 -0.766 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.638 7.444 -0.585 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.934 5.678 -1.081 1.00 0.00 N ATOM 0 H ASN A 16 -8.042 3.366 -0.992 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.715 4.923 -2.749 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.912 4.365 -0.168 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.843 5.740 0.025 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.766 6.260 -1.182 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.997 4.670 -1.222 1.00 0.00 H new ATOM 212 N GLU A 17 -6.755 5.705 -2.753 1.00 0.00 N ATOM 213 CA GLU A 17 -5.734 6.670 -3.143 1.00 0.00 C ATOM 214 C GLU A 17 -5.614 6.750 -4.662 1.00 0.00 C ATOM 215 O GLU A 17 -5.685 7.832 -5.246 1.00 0.00 O ATOM 216 CB GLU A 17 -4.383 6.291 -2.533 1.00 0.00 C ATOM 217 CG GLU A 17 -4.418 6.144 -1.021 1.00 0.00 C ATOM 218 CD GLU A 17 -4.973 7.373 -0.328 1.00 0.00 C ATOM 219 OE1 GLU A 17 -6.208 7.453 -0.162 1.00 0.00 O ATOM 220 OE2 GLU A 17 -4.173 8.254 0.049 1.00 0.00 O ATOM 0 H GLU A 17 -6.456 4.731 -2.803 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.032 7.649 -2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.045 5.353 -2.973 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.648 7.051 -2.799 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.025 5.278 -0.758 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.410 5.949 -0.655 1.00 0.00 H new ATOM 227 N CYS A 18 -5.431 5.597 -5.297 1.00 0.00 N ATOM 228 CA CYS A 18 -5.300 5.534 -6.748 1.00 0.00 C ATOM 229 C CYS A 18 -6.527 4.882 -7.377 1.00 0.00 C ATOM 230 O CYS A 18 -7.074 5.382 -8.359 1.00 0.00 O ATOM 231 CB CYS A 18 -4.040 4.756 -7.133 1.00 0.00 C ATOM 232 SG CYS A 18 -3.883 3.139 -6.308 1.00 0.00 S ATOM 0 H CYS A 18 -5.370 4.693 -4.829 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.219 6.553 -7.126 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.036 4.603 -8.212 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.165 5.361 -6.893 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.225 3.254 -5.059 1.00 0.00 H new ATOM 237 N GLY A 19 -6.955 3.761 -6.803 1.00 0.00 N ATOM 238 CA GLY A 19 -8.114 3.059 -7.321 1.00 0.00 C ATOM 239 C GLY A 19 -7.817 1.608 -7.645 1.00 0.00 C ATOM 240 O GLY A 19 -8.648 0.910 -8.226 1.00 0.00 O ATOM 0 H GLY A 19 -6.520 3.327 -5.989 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.921 3.107 -6.589 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.469 3.563 -8.220 1.00 0.00 H new ATOM 244 N LYS A 20 -6.626 1.153 -7.270 1.00 0.00 N ATOM 245 CA LYS A 20 -6.219 -0.224 -7.524 1.00 0.00 C ATOM 246 C LYS A 20 -7.058 -1.200 -6.705 1.00 0.00 C ATOM 247 O LYS A 20 -7.759 -0.802 -5.775 1.00 0.00 O ATOM 248 CB LYS A 20 -4.736 -0.408 -7.194 1.00 0.00 C ATOM 249 CG LYS A 20 -4.054 -1.476 -8.032 1.00 0.00 C ATOM 250 CD LYS A 20 -2.544 -1.306 -8.030 1.00 0.00 C ATOM 251 CE LYS A 20 -2.094 -0.305 -9.083 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.962 -0.935 -10.426 1.00 0.00 N ATOM 0 H LYS A 20 -5.926 1.718 -6.789 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.379 -0.434 -8.582 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.220 0.541 -7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.636 -0.667 -6.140 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.311 -2.462 -7.645 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.425 -1.429 -9.056 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.216 -0.972 -7.046 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.068 -2.269 -8.215 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.811 0.514 -9.135 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.137 0.127 -8.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.654 -0.220 -11.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.259 -1.701 -10.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.881 -1.325 -10.719 1.00 0.00 H new ATOM 266 N VAL A 21 -6.980 -2.480 -7.056 1.00 0.00 N ATOM 267 CA VAL A 21 -7.731 -3.512 -6.351 1.00 0.00 C ATOM 268 C VAL A 21 -6.865 -4.740 -6.091 1.00 0.00 C ATOM 269 O VAL A 21 -6.013 -5.096 -6.906 1.00 0.00 O ATOM 270 CB VAL A 21 -8.980 -3.938 -7.145 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.806 -4.934 -6.346 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.813 -2.721 -7.519 1.00 0.00 C ATOM 0 H VAL A 21 -6.405 -2.827 -7.824 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.043 -3.082 -5.399 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.657 -4.426 -8.065 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.684 -5.224 -6.923 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.204 -5.818 -6.133 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.122 -4.476 -5.409 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.692 -3.040 -8.080 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.129 -2.204 -6.613 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.216 -2.046 -8.133 1.00 0.00 H new ATOM 282 N PHE A 22 -7.089 -5.384 -4.951 1.00 0.00 N ATOM 283 CA PHE A 22 -6.329 -6.573 -4.583 1.00 0.00 C ATOM 284 C PHE A 22 -7.237 -7.628 -3.958 1.00 0.00 C ATOM 285 O PHE A 22 -8.051 -7.325 -3.084 1.00 0.00 O ATOM 286 CB PHE A 22 -5.209 -6.206 -3.607 1.00 0.00 C ATOM 287 CG PHE A 22 -4.413 -5.005 -4.031 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.932 -3.728 -3.891 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.145 -5.153 -4.571 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.202 -2.622 -4.282 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.411 -4.050 -4.963 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.940 -2.783 -4.817 1.00 0.00 C ATOM 0 H PHE A 22 -7.790 -5.103 -4.266 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.890 -6.988 -5.490 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.642 -6.017 -2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.537 -7.058 -3.501 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.918 -3.596 -3.471 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.726 -6.142 -4.687 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.619 -1.632 -4.169 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.424 -4.179 -5.383 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.367 -1.919 -5.121 1.00 0.00 H new ATOM 302 N THR A 23 -7.094 -8.869 -4.413 1.00 0.00 N ATOM 303 CA THR A 23 -7.901 -9.969 -3.902 1.00 0.00 C ATOM 304 C THR A 23 -7.783 -10.079 -2.386 1.00 0.00 C ATOM 305 O THR A 23 -8.757 -10.390 -1.700 1.00 0.00 O ATOM 306 CB THR A 23 -7.490 -11.310 -4.537 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.083 -11.519 -4.372 1.00 0.00 O ATOM 308 CG2 THR A 23 -7.842 -11.339 -6.017 1.00 0.00 C ATOM 0 H THR A 23 -6.426 -9.137 -5.135 1.00 0.00 H new ATOM 0 HA THR A 23 -8.936 -9.752 -4.168 1.00 0.00 H new ATOM 0 HB THR A 23 -8.037 -12.108 -4.034 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.830 -12.375 -4.777 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.542 -12.296 -6.444 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.917 -11.209 -6.138 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.319 -10.533 -6.531 1.00 0.00 H new ATOM 316 N GLN A 24 -6.586 -9.822 -1.870 1.00 0.00 N ATOM 317 CA GLN A 24 -6.342 -9.893 -0.434 1.00 0.00 C ATOM 318 C GLN A 24 -6.040 -8.511 0.135 1.00 0.00 C ATOM 319 O GLN A 24 -5.165 -7.803 -0.360 1.00 0.00 O ATOM 320 CB GLN A 24 -5.181 -10.845 -0.140 1.00 0.00 C ATOM 321 CG GLN A 24 -5.423 -12.267 -0.618 1.00 0.00 C ATOM 322 CD GLN A 24 -4.182 -13.133 -0.527 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.516 -13.391 -1.530 1.00 0.00 O ATOM 324 NE2 GLN A 24 -3.864 -13.587 0.680 1.00 0.00 N ATOM 0 H GLN A 24 -5.770 -9.563 -2.424 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.244 -10.273 0.045 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.278 -10.460 -0.614 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.996 -10.858 0.934 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.219 -12.716 -0.023 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.771 -12.245 -1.651 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.445 -13.348 1.484 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.039 -14.174 0.803 1.00 0.00 H new ATOM 333 N ASN A 25 -6.771 -8.135 1.180 1.00 0.00 N ATOM 334 CA ASN A 25 -6.581 -6.836 1.817 1.00 0.00 C ATOM 335 C ASN A 25 -5.104 -6.578 2.097 1.00 0.00 C ATOM 336 O ASN A 25 -4.582 -5.506 1.792 1.00 0.00 O ATOM 337 CB ASN A 25 -7.380 -6.763 3.120 1.00 0.00 C ATOM 338 CG ASN A 25 -6.879 -7.746 4.160 1.00 0.00 C ATOM 339 OD1 ASN A 25 -5.922 -7.469 4.883 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.527 -8.903 4.241 1.00 0.00 N ATOM 0 H ASN A 25 -7.499 -8.710 1.603 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.942 -6.067 1.134 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.322 -5.752 3.522 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.431 -6.964 2.911 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.236 -9.604 4.923 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.315 -9.090 3.621 1.00 0.00 H new ATOM 347 N SER A 26 -4.436 -7.569 2.680 1.00 0.00 N ATOM 348 CA SER A 26 -3.020 -7.448 3.005 1.00 0.00 C ATOM 349 C SER A 26 -2.251 -6.808 1.853 1.00 0.00 C ATOM 350 O SER A 26 -1.376 -5.968 2.066 1.00 0.00 O ATOM 351 CB SER A 26 -2.430 -8.823 3.326 1.00 0.00 C ATOM 352 OG SER A 26 -2.934 -9.321 4.553 1.00 0.00 O ATOM 0 H SER A 26 -4.853 -8.464 2.937 1.00 0.00 H new ATOM 0 HA SER A 26 -2.927 -6.807 3.881 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.667 -9.520 2.522 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.343 -8.753 3.377 1.00 0.00 H new ATOM 0 HG SER A 26 -2.543 -10.201 4.734 1.00 0.00 H new ATOM 358 N HIS A 27 -2.583 -7.212 0.631 1.00 0.00 N ATOM 359 CA HIS A 27 -1.925 -6.679 -0.556 1.00 0.00 C ATOM 360 C HIS A 27 -2.179 -5.180 -0.691 1.00 0.00 C ATOM 361 O HIS A 27 -1.285 -4.420 -1.067 1.00 0.00 O ATOM 362 CB HIS A 27 -2.417 -7.405 -1.808 1.00 0.00 C ATOM 363 CG HIS A 27 -1.947 -8.824 -1.901 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.990 -9.832 -0.998 1.00 0.00 N flip ATOM 365 CD2 HIS A 27 -1.347 -9.347 -3.027 1.00 0.00 C flip ATOM 366 CE1 HIS A 27 -1.422 -10.933 -1.589 1.00 0.00 C flip ATOM 367 NE2 HIS A 27 -1.043 -10.614 -2.814 1.00 0.00 N flip ATOM 0 H HIS A 27 -3.304 -7.907 0.437 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.852 -6.841 -0.449 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.507 -7.390 -1.822 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.080 -6.861 -2.690 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.156 -8.805 -3.941 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.304 -11.902 -1.128 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.592 -11.240 -3.481 1.00 0.00 H new ATOM 375 N LEU A 28 -3.401 -4.762 -0.382 1.00 0.00 N ATOM 376 CA LEU A 28 -3.773 -3.354 -0.469 1.00 0.00 C ATOM 377 C LEU A 28 -3.106 -2.546 0.639 1.00 0.00 C ATOM 378 O LEU A 28 -2.357 -1.607 0.371 1.00 0.00 O ATOM 379 CB LEU A 28 -5.293 -3.201 -0.384 1.00 0.00 C ATOM 380 CG LEU A 28 -5.812 -1.784 -0.142 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.289 -0.834 -1.208 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.334 -1.771 -0.114 1.00 0.00 C ATOM 0 H LEU A 28 -4.151 -5.378 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.429 -2.971 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.728 -3.572 -1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.658 -3.842 0.418 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.447 -1.445 0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.669 0.170 -1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.199 -0.821 -1.180 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.623 -1.169 -2.190 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.686 -0.754 0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.719 -2.130 -1.069 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.689 -2.419 0.687 1.00 0.00 H new ATOM 394 N ALA A 29 -3.383 -2.918 1.885 1.00 0.00 N ATOM 395 CA ALA A 29 -2.807 -2.230 3.033 1.00 0.00 C ATOM 396 C ALA A 29 -1.320 -1.961 2.823 1.00 0.00 C ATOM 397 O ALA A 29 -0.850 -0.839 3.012 1.00 0.00 O ATOM 398 CB ALA A 29 -3.024 -3.045 4.300 1.00 0.00 C ATOM 0 H ALA A 29 -4.003 -3.692 2.124 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.311 -1.270 3.141 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.589 -2.519 5.150 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.093 -3.181 4.466 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.546 -4.019 4.192 1.00 0.00 H new ATOM 404 N ARG A 30 -0.586 -2.997 2.433 1.00 0.00 N ATOM 405 CA ARG A 30 0.848 -2.872 2.199 1.00 0.00 C ATOM 406 C ARG A 30 1.126 -2.008 0.973 1.00 0.00 C ATOM 407 O ARG A 30 2.138 -1.309 0.909 1.00 0.00 O ATOM 408 CB ARG A 30 1.479 -4.254 2.017 1.00 0.00 C ATOM 409 CG ARG A 30 1.157 -4.898 0.678 1.00 0.00 C ATOM 410 CD ARG A 30 1.877 -6.227 0.512 1.00 0.00 C ATOM 411 NE ARG A 30 1.572 -6.859 -0.769 1.00 0.00 N ATOM 412 CZ ARG A 30 1.991 -8.073 -1.108 1.00 0.00 C ATOM 413 NH1 ARG A 30 2.728 -8.783 -0.266 1.00 0.00 N ATOM 414 NH2 ARG A 30 1.672 -8.579 -2.293 1.00 0.00 N ATOM 0 H ARG A 30 -0.960 -3.932 2.272 1.00 0.00 H new ATOM 0 HA ARG A 30 1.292 -2.389 3.070 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.561 -4.167 2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.136 -4.909 2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.081 -5.053 0.597 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.444 -4.224 -0.129 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.953 -6.069 0.591 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.593 -6.897 1.323 1.00 0.00 H new ATOM 0 HE ARG A 30 1.006 -6.340 -1.440 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.975 -8.398 0.645 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.048 -9.715 -0.529 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.105 -8.035 -2.944 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.994 -9.511 -2.553 1.00 0.00 H new ATOM 428 N HIS A 31 0.221 -2.062 0.000 1.00 0.00 N ATOM 429 CA HIS A 31 0.369 -1.284 -1.225 1.00 0.00 C ATOM 430 C HIS A 31 0.291 0.212 -0.931 1.00 0.00 C ATOM 431 O HIS A 31 1.145 0.984 -1.366 1.00 0.00 O ATOM 432 CB HIS A 31 -0.710 -1.674 -2.235 1.00 0.00 C ATOM 433 CG HIS A 31 -1.097 -0.560 -3.158 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.510 -0.366 -4.390 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.020 0.421 -3.023 1.00 0.00 C ATOM 436 CE1 HIS A 31 -1.054 0.688 -4.973 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.973 1.183 -4.165 1.00 0.00 N ATOM 0 H HIS A 31 -0.622 -2.636 0.036 1.00 0.00 H new ATOM 0 HA HIS A 31 1.349 -1.503 -1.649 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.355 -2.518 -2.826 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.595 -2.013 -1.696 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.672 0.576 -2.176 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.791 1.078 -5.945 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.554 1.999 -4.357 1.00 0.00 H new ATOM 445 N ARG A 32 -0.738 0.612 -0.192 1.00 0.00 N ATOM 446 CA ARG A 32 -0.928 2.015 0.157 1.00 0.00 C ATOM 447 C ARG A 32 0.408 2.684 0.466 1.00 0.00 C ATOM 448 O ARG A 32 0.555 3.896 0.320 1.00 0.00 O ATOM 449 CB ARG A 32 -1.864 2.140 1.361 1.00 0.00 C ATOM 450 CG ARG A 32 -3.252 1.574 1.114 1.00 0.00 C ATOM 451 CD ARG A 32 -3.937 1.191 2.417 1.00 0.00 C ATOM 452 NE ARG A 32 -4.704 2.300 2.978 1.00 0.00 N ATOM 453 CZ ARG A 32 -4.172 3.252 3.737 1.00 0.00 C ATOM 454 NH1 ARG A 32 -2.878 3.231 4.022 1.00 0.00 N ATOM 455 NH2 ARG A 32 -4.936 4.229 4.211 1.00 0.00 N ATOM 0 H ARG A 32 -1.453 -0.015 0.177 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.378 2.519 -0.698 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.418 1.626 2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.953 3.192 1.634 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.858 2.310 0.586 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.180 0.699 0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.600 0.343 2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.188 0.867 3.139 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.703 2.346 2.776 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.288 2.483 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.472 3.963 4.605 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.932 4.249 3.993 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.527 4.959 4.794 1.00 0.00 H new ATOM 469 N GLY A 33 1.380 1.884 0.894 1.00 0.00 N ATOM 470 CA GLY A 33 2.691 2.416 1.218 1.00 0.00 C ATOM 471 C GLY A 33 3.305 3.185 0.065 1.00 0.00 C ATOM 472 O GLY A 33 3.854 4.270 0.256 1.00 0.00 O ATOM 0 H GLY A 33 1.283 0.877 1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.610 3.071 2.085 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.353 1.597 1.498 1.00 0.00 H new ATOM 476 N ILE A 34 3.214 2.621 -1.135 1.00 0.00 N ATOM 477 CA ILE A 34 3.766 3.261 -2.323 1.00 0.00 C ATOM 478 C ILE A 34 3.350 4.726 -2.402 1.00 0.00 C ATOM 479 O ILE A 34 4.033 5.544 -3.019 1.00 0.00 O ATOM 480 CB ILE A 34 3.317 2.543 -3.609 1.00 0.00 C ATOM 481 CG1 ILE A 34 1.815 2.733 -3.829 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.664 1.063 -3.538 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.413 2.740 -5.287 1.00 0.00 C ATOM 0 H ILE A 34 2.764 1.723 -1.310 1.00 0.00 H new ATOM 0 HA ILE A 34 4.851 3.197 -2.240 1.00 0.00 H new ATOM 0 HB ILE A 34 3.847 2.981 -4.455 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.277 1.935 -3.316 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.505 3.672 -3.371 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.340 0.569 -4.454 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.742 0.947 -3.424 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.159 0.611 -2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.335 2.879 -5.366 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.923 3.555 -5.801 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.691 1.791 -5.746 1.00 0.00 H new ATOM 495 N HIS A 35 2.227 5.052 -1.770 1.00 0.00 N ATOM 496 CA HIS A 35 1.721 6.420 -1.766 1.00 0.00 C ATOM 497 C HIS A 35 2.464 7.271 -0.741 1.00 0.00 C ATOM 498 O HIS A 35 3.057 8.295 -1.082 1.00 0.00 O ATOM 499 CB HIS A 35 0.222 6.431 -1.464 1.00 0.00 C ATOM 500 CG HIS A 35 -0.617 5.872 -2.572 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.631 6.401 -3.845 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.472 4.823 -2.593 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.460 5.703 -4.601 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.983 4.739 -3.864 1.00 0.00 N ATOM 0 H HIS A 35 1.650 4.388 -1.254 1.00 0.00 H new ATOM 0 HA HIS A 35 1.888 6.846 -2.755 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.039 5.857 -0.556 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.092 7.455 -1.263 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.708 4.173 -1.764 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.674 5.889 -5.643 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.657 4.045 -4.187 1.00 0.00 H new