USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 12 CYS SG : rot -7:sc= -1.13 USER MOD Set 1.2: A 15 CYS SG : rot -117:sc= -1.58 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.195 K(o=-6.8,f=-12) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -3.87! C(o=-6.8!,f=-9.4!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.382 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 149:sc= -1.11 (180deg=-2.51!) USER MOD Single : A 22 LYS NZ :NH3+ -131:sc= 0.0343 (180deg=-0.119) USER MOD Single : A 23 HIS : no HD1:sc= -2.56 K(o=-2.6,f=-5.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.127 K(o=-0.13,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.098 -5.950 -1.536 1.00 0.00 N ATOM 108 CA PHE A 10 -6.957 -5.137 -1.943 1.00 0.00 C ATOM 109 C PHE A 10 -5.662 -5.679 -1.346 1.00 0.00 C ATOM 110 O PHE A 10 -5.482 -5.687 -0.128 1.00 0.00 O ATOM 111 CB PHE A 10 -7.161 -3.683 -1.513 1.00 0.00 C ATOM 112 CG PHE A 10 -8.072 -2.910 -2.424 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.439 -2.884 -2.200 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.561 -2.209 -3.505 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.279 -2.175 -3.037 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.396 -1.498 -4.345 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.757 -1.480 -4.111 1.00 0.00 C ATOM 0 HA PHE A 10 -6.881 -5.180 -3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.570 -3.665 -0.503 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.192 -3.185 -1.473 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.853 -3.424 -1.361 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.498 -2.219 -3.693 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.343 -2.164 -2.852 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.985 -0.957 -5.184 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.412 -0.924 -4.766 1.00 0.00 H new ATOM 127 N THR A 11 -4.762 -6.132 -2.213 1.00 0.00 N ATOM 128 CA THR A 11 -3.484 -6.678 -1.773 1.00 0.00 C ATOM 129 C THR A 11 -2.365 -5.655 -1.932 1.00 0.00 C ATOM 130 O THR A 11 -2.374 -4.851 -2.865 1.00 0.00 O ATOM 131 CB THR A 11 -3.116 -7.951 -2.558 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.262 -8.802 -2.675 1.00 0.00 O ATOM 133 CG2 THR A 11 -1.987 -8.704 -1.870 1.00 0.00 C ATOM 0 H THR A 11 -4.895 -6.132 -3.224 1.00 0.00 H new ATOM 0 HA THR A 11 -3.595 -6.930 -0.718 1.00 0.00 H new ATOM 0 HB THR A 11 -2.781 -7.655 -3.552 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.021 -9.608 -3.177 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.745 -9.599 -2.443 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.107 -8.064 -1.808 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.299 -8.990 -0.865 1.00 0.00 H new ATOM 141 N CYS A 12 -1.402 -5.691 -1.018 1.00 0.00 N ATOM 142 CA CYS A 12 -0.275 -4.767 -1.057 1.00 0.00 C ATOM 143 C CYS A 12 0.933 -5.411 -1.732 1.00 0.00 C ATOM 144 O CYS A 12 1.404 -6.465 -1.308 1.00 0.00 O ATOM 145 CB CYS A 12 0.096 -4.322 0.359 1.00 0.00 C ATOM 146 SG CYS A 12 1.209 -2.881 0.418 1.00 0.00 S ATOM 0 H CYS A 12 -1.379 -6.351 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.573 -3.895 -1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.817 -4.085 0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.570 -5.155 0.878 1.00 0.00 H new ATOM 0 HG CYS A 12 1.598 -2.584 -0.786 1.00 0.00 H new ATOM 151 N GLU A 13 1.428 -4.768 -2.785 1.00 0.00 N ATOM 152 CA GLU A 13 2.580 -5.278 -3.518 1.00 0.00 C ATOM 153 C GLU A 13 3.882 -4.895 -2.821 1.00 0.00 C ATOM 154 O GLU A 13 4.963 -4.994 -3.403 1.00 0.00 O ATOM 155 CB GLU A 13 2.579 -4.741 -4.951 1.00 0.00 C ATOM 156 CG GLU A 13 2.771 -3.236 -5.038 1.00 0.00 C ATOM 157 CD GLU A 13 2.921 -2.748 -6.466 1.00 0.00 C ATOM 158 OE1 GLU A 13 3.664 -3.391 -7.237 1.00 0.00 O ATOM 159 OE2 GLU A 13 2.296 -1.724 -6.812 1.00 0.00 O ATOM 0 H GLU A 13 1.049 -3.894 -3.149 1.00 0.00 H new ATOM 0 HA GLU A 13 2.509 -6.365 -3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.372 -5.233 -5.515 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.636 -5.007 -5.429 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.919 -2.738 -4.575 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.655 -2.953 -4.467 1.00 0.00 H new ATOM 166 N TYR A 14 3.771 -4.457 -1.572 1.00 0.00 N ATOM 167 CA TYR A 14 4.938 -4.056 -0.796 1.00 0.00 C ATOM 168 C TYR A 14 5.208 -5.046 0.333 1.00 0.00 C ATOM 169 O TYR A 14 6.346 -5.462 0.552 1.00 0.00 O ATOM 170 CB TYR A 14 4.738 -2.653 -0.222 1.00 0.00 C ATOM 171 CG TYR A 14 4.284 -1.639 -1.247 1.00 0.00 C ATOM 172 CD1 TYR A 14 4.903 -1.550 -2.487 1.00 0.00 C ATOM 173 CD2 TYR A 14 3.236 -0.768 -0.975 1.00 0.00 C ATOM 174 CE1 TYR A 14 4.493 -0.625 -3.427 1.00 0.00 C ATOM 175 CE2 TYR A 14 2.817 0.160 -1.909 1.00 0.00 C ATOM 176 CZ TYR A 14 3.449 0.228 -3.133 1.00 0.00 C ATOM 177 OH TYR A 14 3.036 1.151 -4.066 1.00 0.00 O ATOM 0 H TYR A 14 2.884 -4.371 -1.075 1.00 0.00 H new ATOM 0 HA TYR A 14 5.800 -4.049 -1.463 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.003 -2.700 0.581 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.674 -2.314 0.222 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.720 -2.216 -2.721 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.740 -0.817 -0.017 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.986 -0.570 -4.386 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.999 0.828 -1.682 1.00 0.00 H new ATOM 0 HH TYR A 14 2.290 1.673 -3.702 1.00 0.00 H new ATOM 187 N CYS A 15 4.152 -5.420 1.048 1.00 0.00 N ATOM 188 CA CYS A 15 4.272 -6.361 2.155 1.00 0.00 C ATOM 189 C CYS A 15 3.368 -7.572 1.940 1.00 0.00 C ATOM 190 O CYS A 15 3.209 -8.406 2.830 1.00 0.00 O ATOM 191 CB CYS A 15 3.918 -5.675 3.476 1.00 0.00 C ATOM 192 SG CYS A 15 2.201 -5.071 3.564 1.00 0.00 S ATOM 0 H CYS A 15 3.203 -5.085 0.880 1.00 0.00 H new ATOM 0 HA CYS A 15 5.306 -6.704 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.088 -6.376 4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.596 -4.835 3.630 1.00 0.00 H new ATOM 0 HG CYS A 15 2.202 -3.777 3.687 1.00 0.00 H new ATOM 197 N ASN A 16 2.778 -7.659 0.752 1.00 0.00 N ATOM 198 CA ASN A 16 1.890 -8.767 0.420 1.00 0.00 C ATOM 199 C ASN A 16 0.765 -8.889 1.443 1.00 0.00 C ATOM 200 O ASN A 16 0.355 -9.992 1.804 1.00 0.00 O ATOM 201 CB ASN A 16 2.678 -10.078 0.353 1.00 0.00 C ATOM 202 CG ASN A 16 3.732 -10.064 -0.737 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.497 -10.536 -1.849 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.902 -9.520 -0.421 1.00 0.00 N ATOM 0 H ASN A 16 2.899 -6.976 0.004 1.00 0.00 H new ATOM 0 HA ASN A 16 1.449 -8.565 -0.556 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.157 -10.261 1.315 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.989 -10.904 0.178 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.650 -9.482 -1.113 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.052 -9.141 0.514 1.00 0.00 H new ATOM 211 N LYS A 17 0.269 -7.747 1.908 1.00 0.00 N ATOM 212 CA LYS A 17 -0.810 -7.723 2.888 1.00 0.00 C ATOM 213 C LYS A 17 -2.125 -7.301 2.240 1.00 0.00 C ATOM 214 O LYS A 17 -2.171 -6.336 1.477 1.00 0.00 O ATOM 215 CB LYS A 17 -0.464 -6.769 4.034 1.00 0.00 C ATOM 216 CG LYS A 17 -1.349 -6.941 5.256 1.00 0.00 C ATOM 217 CD LYS A 17 -1.255 -5.743 6.186 1.00 0.00 C ATOM 218 CE LYS A 17 -1.882 -6.037 7.540 1.00 0.00 C ATOM 219 NZ LYS A 17 -1.417 -5.085 8.586 1.00 0.00 N ATOM 0 H LYS A 17 0.598 -6.825 1.621 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.929 -8.731 3.285 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.575 -6.924 4.324 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.546 -5.742 3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.383 -7.078 4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.058 -7.844 5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.209 -5.467 6.321 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.754 -4.888 5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.967 -5.983 7.457 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.636 -7.055 7.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.867 -5.319 9.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.384 -5.154 8.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.674 -4.115 8.312 1.00 0.00 H new ATOM 233 N VAL A 18 -3.192 -8.030 2.550 1.00 0.00 N ATOM 234 CA VAL A 18 -4.509 -7.730 1.999 1.00 0.00 C ATOM 235 C VAL A 18 -5.341 -6.912 2.980 1.00 0.00 C ATOM 236 O VAL A 18 -5.100 -6.938 4.187 1.00 0.00 O ATOM 237 CB VAL A 18 -5.275 -9.018 1.643 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.888 -9.503 0.255 1.00 0.00 C ATOM 239 CG2 VAL A 18 -5.017 -10.096 2.685 1.00 0.00 C ATOM 0 H VAL A 18 -3.171 -8.832 3.179 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.348 -7.149 1.091 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.342 -8.796 1.639 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.439 -10.414 0.021 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.129 -8.734 -0.479 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.818 -9.709 0.227 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.566 -10.999 2.418 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.950 -10.317 2.723 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.350 -9.745 3.662 1.00 0.00 H new ATOM 249 N PHE A 19 -6.321 -6.185 2.453 1.00 0.00 N ATOM 250 CA PHE A 19 -7.189 -5.357 3.282 1.00 0.00 C ATOM 251 C PHE A 19 -8.656 -5.580 2.924 1.00 0.00 C ATOM 252 O PHE A 19 -8.975 -6.322 1.995 1.00 0.00 O ATOM 253 CB PHE A 19 -6.831 -3.879 3.116 1.00 0.00 C ATOM 254 CG PHE A 19 -5.396 -3.571 3.436 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.370 -4.150 2.708 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.074 -2.701 4.466 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.049 -3.868 3.001 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.755 -2.415 4.764 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.741 -2.999 4.030 1.00 0.00 C ATOM 0 H PHE A 19 -6.534 -6.153 1.456 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.039 -5.645 4.322 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.039 -3.576 2.090 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.475 -3.282 3.762 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.605 -4.830 1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.863 -2.241 5.042 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.258 -4.327 2.426 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.518 -1.736 5.570 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.709 -2.777 4.260 1.00 0.00 H new ATOM 269 N LYS A 20 -9.545 -4.932 3.670 1.00 0.00 N ATOM 270 CA LYS A 20 -10.978 -5.057 3.433 1.00 0.00 C ATOM 271 C LYS A 20 -11.499 -3.881 2.613 1.00 0.00 C ATOM 272 O LYS A 20 -12.400 -4.037 1.789 1.00 0.00 O ATOM 273 CB LYS A 20 -11.731 -5.138 4.763 1.00 0.00 C ATOM 274 CG LYS A 20 -11.307 -6.311 5.631 1.00 0.00 C ATOM 275 CD LYS A 20 -11.863 -7.623 5.106 1.00 0.00 C ATOM 276 CE LYS A 20 -13.267 -7.883 5.629 1.00 0.00 C ATOM 277 NZ LYS A 20 -14.278 -7.021 4.958 1.00 0.00 N ATOM 0 H LYS A 20 -9.298 -4.315 4.444 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.149 -5.974 2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.575 -4.212 5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.800 -5.213 4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.219 -6.364 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.651 -6.152 6.653 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.878 -7.603 4.016 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.206 -8.442 5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.524 -8.931 5.474 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.293 -7.704 6.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.187 -7.524 4.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.397 -6.141 5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.957 -6.795 3.995 1.00 0.00 H new ATOM 291 N PHE A 21 -10.925 -2.705 2.844 1.00 0.00 N ATOM 292 CA PHE A 21 -11.331 -1.502 2.126 1.00 0.00 C ATOM 293 C PHE A 21 -10.165 -0.925 1.329 1.00 0.00 C ATOM 294 O PHE A 21 -9.002 -1.213 1.611 1.00 0.00 O ATOM 295 CB PHE A 21 -11.864 -0.454 3.105 1.00 0.00 C ATOM 296 CG PHE A 21 -13.197 -0.810 3.698 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.341 -1.944 4.481 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.306 -0.011 3.471 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.566 -2.274 5.029 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.534 -0.337 4.016 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.665 -1.470 4.795 1.00 0.00 C ATOM 0 H PHE A 21 -10.177 -2.559 3.523 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.124 -1.774 1.430 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.141 -0.320 3.910 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -11.948 0.503 2.590 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.486 -2.577 4.665 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.210 0.876 2.862 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.664 -3.159 5.640 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.391 0.294 3.833 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.624 -1.727 5.220 1.00 0.00 H new ATOM 311 N LYS A 22 -10.485 -0.107 0.332 1.00 0.00 N ATOM 312 CA LYS A 22 -9.466 0.513 -0.507 1.00 0.00 C ATOM 313 C LYS A 22 -8.663 1.541 0.283 1.00 0.00 C ATOM 314 O LYS A 22 -7.441 1.437 0.395 1.00 0.00 O ATOM 315 CB LYS A 22 -10.114 1.180 -1.723 1.00 0.00 C ATOM 316 CG LYS A 22 -9.130 1.938 -2.596 1.00 0.00 C ATOM 317 CD LYS A 22 -9.822 2.583 -3.786 1.00 0.00 C ATOM 318 CE LYS A 22 -8.817 3.075 -4.815 1.00 0.00 C ATOM 319 NZ LYS A 22 -8.182 1.949 -5.555 1.00 0.00 N ATOM 0 H LYS A 22 -11.443 0.142 0.085 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.787 -0.268 -0.848 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.608 0.417 -2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.888 1.867 -1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.633 2.706 -2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.356 1.257 -2.949 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.497 1.863 -4.250 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.433 3.418 -3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.316 3.738 -5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.046 3.663 -4.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.150 2.075 -5.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.419 1.050 -5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.533 1.935 -6.534 1.00 0.00 H new ATOM 333 N HIS A 23 -9.358 2.534 0.830 1.00 0.00 N ATOM 334 CA HIS A 23 -8.709 3.581 1.612 1.00 0.00 C ATOM 335 C HIS A 23 -7.791 2.978 2.671 1.00 0.00 C ATOM 336 O HIS A 23 -6.695 3.482 2.917 1.00 0.00 O ATOM 337 CB HIS A 23 -9.757 4.474 2.277 1.00 0.00 C ATOM 338 CG HIS A 23 -10.976 3.731 2.730 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.190 3.810 2.081 1.00 0.00 N ATOM 340 CD2 HIS A 23 -11.163 2.890 3.774 1.00 0.00 C ATOM 341 CE1 HIS A 23 -13.072 3.052 2.707 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.474 2.481 3.738 1.00 0.00 N ATOM 0 H HIS A 23 -10.369 2.636 0.746 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.105 4.185 0.935 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.306 4.973 3.135 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.056 5.253 1.576 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.420 2.595 4.500 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -14.106 2.921 2.424 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.914 1.841 4.399 1.00 0.00 H new ATOM 350 N SER A 24 -8.247 1.897 3.297 1.00 0.00 N ATOM 351 CA SER A 24 -7.469 1.228 4.333 1.00 0.00 C ATOM 352 C SER A 24 -6.057 0.924 3.841 1.00 0.00 C ATOM 353 O SER A 24 -5.073 1.224 4.518 1.00 0.00 O ATOM 354 CB SER A 24 -8.161 -0.067 4.764 1.00 0.00 C ATOM 355 OG SER A 24 -9.066 0.169 5.828 1.00 0.00 O ATOM 0 H SER A 24 -9.151 1.466 3.104 1.00 0.00 H new ATOM 0 HA SER A 24 -7.400 1.898 5.190 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.695 -0.497 3.917 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.413 -0.797 5.073 1.00 0.00 H new ATOM 0 HG SER A 24 -9.497 -0.673 6.084 1.00 0.00 H new ATOM 361 N LEU A 25 -5.966 0.326 2.658 1.00 0.00 N ATOM 362 CA LEU A 25 -4.675 -0.020 2.073 1.00 0.00 C ATOM 363 C LEU A 25 -3.910 1.234 1.662 1.00 0.00 C ATOM 364 O LEU A 25 -2.728 1.381 1.972 1.00 0.00 O ATOM 365 CB LEU A 25 -4.869 -0.933 0.862 1.00 0.00 C ATOM 366 CG LEU A 25 -3.675 -1.056 -0.085 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.444 -1.536 0.668 1.00 0.00 C ATOM 368 CD2 LEU A 25 -4.001 -1.998 -1.235 1.00 0.00 C ATOM 0 H LEU A 25 -6.770 0.071 2.085 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.092 -0.548 2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.126 -1.929 1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.724 -0.569 0.291 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.461 -0.071 -0.499 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.604 -1.618 -0.022 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.199 -0.824 1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.646 -2.511 1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.140 -2.073 -1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.242 -2.985 -0.840 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.855 -1.611 -1.791 1.00 0.00 H new ATOM 380 N GLN A 26 -4.593 2.136 0.964 1.00 0.00 N ATOM 381 CA GLN A 26 -3.978 3.378 0.511 1.00 0.00 C ATOM 382 C GLN A 26 -3.232 4.063 1.652 1.00 0.00 C ATOM 383 O GLN A 26 -2.074 4.451 1.504 1.00 0.00 O ATOM 384 CB GLN A 26 -5.040 4.320 -0.058 1.00 0.00 C ATOM 385 CG GLN A 26 -5.526 3.923 -1.442 1.00 0.00 C ATOM 386 CD GLN A 26 -4.492 4.179 -2.520 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.559 3.396 -2.700 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.651 5.280 -3.245 1.00 0.00 N ATOM 0 H GLN A 26 -5.572 2.030 0.700 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.261 3.134 -0.273 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.891 4.348 0.623 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.632 5.330 -0.101 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.789 2.865 -1.441 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.435 4.478 -1.677 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.439 5.902 -3.062 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.985 5.504 -3.985 1.00 0.00 H new ATOM 397 N ALA A 27 -3.904 4.207 2.789 1.00 0.00 N ATOM 398 CA ALA A 27 -3.305 4.844 3.955 1.00 0.00 C ATOM 399 C ALA A 27 -2.110 4.044 4.464 1.00 0.00 C ATOM 400 O ALA A 27 -1.115 4.613 4.914 1.00 0.00 O ATOM 401 CB ALA A 27 -4.340 5.008 5.058 1.00 0.00 C ATOM 0 H ALA A 27 -4.864 3.891 2.928 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.949 5.830 3.656 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.878 5.485 5.922 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.161 5.627 4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.723 4.029 5.346 1.00 0.00 H new ATOM 407 N HIS A 28 -2.215 2.721 4.390 1.00 0.00 N ATOM 408 CA HIS A 28 -1.143 1.842 4.843 1.00 0.00 C ATOM 409 C HIS A 28 0.146 2.116 4.073 1.00 0.00 C ATOM 410 O HIS A 28 1.237 2.108 4.645 1.00 0.00 O ATOM 411 CB HIS A 28 -1.549 0.378 4.676 1.00 0.00 C ATOM 412 CG HIS A 28 -0.385 -0.557 4.560 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.362 -0.967 5.644 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.158 -1.165 3.479 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.315 -1.785 5.235 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.213 -1.922 3.925 1.00 0.00 N ATOM 0 H HIS A 28 -3.032 2.234 4.021 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.965 2.043 5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.161 0.080 5.528 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.172 0.281 3.787 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.203 -0.683 6.611 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.176 -1.072 2.456 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.052 -2.261 5.865 1.00 0.00 H new ATOM 424 N LEU A 29 0.013 2.357 2.774 1.00 0.00 N ATOM 425 CA LEU A 29 1.167 2.632 1.925 1.00 0.00 C ATOM 426 C LEU A 29 1.977 3.803 2.470 1.00 0.00 C ATOM 427 O LEU A 29 3.168 3.933 2.185 1.00 0.00 O ATOM 428 CB LEU A 29 0.713 2.933 0.495 1.00 0.00 C ATOM 429 CG LEU A 29 -0.346 1.995 -0.084 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.674 2.381 -1.518 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.125 0.550 -0.014 1.00 0.00 C ATOM 0 H LEU A 29 -0.882 2.368 2.285 1.00 0.00 H new ATOM 0 HA LEU A 29 1.802 1.746 1.919 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.324 3.951 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.587 2.907 -0.155 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.253 2.090 0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.430 1.702 -1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.055 3.402 -1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.227 2.316 -2.128 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.642 -0.103 -0.431 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.046 0.439 -0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.309 0.277 1.025 1.00 0.00 H new ATOM 443 N ARG A 30 1.325 4.652 3.258 1.00 0.00 N ATOM 444 CA ARG A 30 1.985 5.811 3.845 1.00 0.00 C ATOM 445 C ARG A 30 3.325 5.420 4.462 1.00 0.00 C ATOM 446 O ARG A 30 4.343 6.068 4.220 1.00 0.00 O ATOM 447 CB ARG A 30 1.090 6.451 4.908 1.00 0.00 C ATOM 448 CG ARG A 30 -0.103 7.197 4.331 1.00 0.00 C ATOM 449 CD ARG A 30 0.229 8.656 4.062 1.00 0.00 C ATOM 450 NE ARG A 30 1.269 8.803 3.047 1.00 0.00 N ATOM 451 CZ ARG A 30 1.055 8.636 1.746 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.154 8.320 1.305 1.00 0.00 N ATOM 453 NH2 ARG A 30 2.053 8.787 0.884 1.00 0.00 N ATOM 0 H ARG A 30 0.340 4.558 3.504 1.00 0.00 H new ATOM 0 HA ARG A 30 2.168 6.534 3.050 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.730 5.675 5.583 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.686 7.142 5.505 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.419 6.718 3.404 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.942 7.136 5.024 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.671 9.178 3.737 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.556 9.130 4.987 1.00 0.00 H new ATOM 0 HE ARG A 30 2.211 9.047 3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.923 8.204 1.965 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.315 8.192 0.306 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.985 9.031 1.220 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.888 8.659 -0.114 1.00 0.00 H new ATOM 467 N ILE A 31 3.315 4.357 5.260 1.00 0.00 N ATOM 468 CA ILE A 31 4.529 3.879 5.910 1.00 0.00 C ATOM 469 C ILE A 31 5.483 3.253 4.900 1.00 0.00 C ATOM 470 O ILE A 31 6.678 3.111 5.164 1.00 0.00 O ATOM 471 CB ILE A 31 4.210 2.847 7.008 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.661 1.562 6.386 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.218 3.425 8.006 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.988 0.318 7.182 1.00 0.00 C ATOM 0 H ILE A 31 2.480 3.811 5.472 1.00 0.00 H new ATOM 0 HA ILE A 31 5.006 4.747 6.366 1.00 0.00 H new ATOM 0 HB ILE A 31 5.131 2.607 7.539 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.579 1.648 6.290 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.063 1.455 5.378 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.003 2.684 8.776 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.644 4.315 8.469 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.295 3.691 7.490 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.568 -0.555 6.682 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.070 0.208 7.256 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.562 0.404 8.182 1.00 0.00 H new ATOM 486 N HIS A 32 4.949 2.879 3.742 1.00 0.00 N ATOM 487 CA HIS A 32 5.755 2.269 2.690 1.00 0.00 C ATOM 488 C HIS A 32 6.517 3.332 1.904 1.00 0.00 C ATOM 489 O HIS A 32 7.707 3.179 1.625 1.00 0.00 O ATOM 490 CB HIS A 32 4.868 1.458 1.745 1.00 0.00 C ATOM 491 CG HIS A 32 4.691 0.031 2.167 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.749 -0.803 2.462 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.571 -0.707 2.344 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.287 -1.993 2.801 1.00 0.00 C ATOM 495 NE2 HIS A 32 3.968 -1.961 2.737 1.00 0.00 N ATOM 0 H HIS A 32 3.962 2.987 3.508 1.00 0.00 H new ATOM 0 HA HIS A 32 6.478 1.602 3.160 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.889 1.933 1.681 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.300 1.482 0.745 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.734 -0.542 2.424 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.554 -0.372 2.202 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.886 -2.847 3.083 1.00 0.00 H new