USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 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 159:sc= 0.218 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.317 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.49 X(o=-6.2,f=-6.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.61! C(o=-6.2!,f=-7.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= 0.0195 (180deg=0.00719) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) 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 25 ASN : amide:sc= -0.315 K(o=-0.32,f=-7.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.318 F(o=-1.1,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.178 -5.150 -2.413 1.00 0.00 N ATOM 146 CA TYR A 13 -10.404 -4.071 -1.809 1.00 0.00 C ATOM 147 C TYR A 13 -9.782 -3.181 -2.881 1.00 0.00 C ATOM 148 O TYR A 13 -8.920 -3.617 -3.644 1.00 0.00 O ATOM 149 CB TYR A 13 -9.309 -4.644 -0.907 1.00 0.00 C ATOM 150 CG TYR A 13 -9.792 -5.750 0.003 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.360 -5.462 1.239 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.680 -7.084 -0.371 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.802 -6.470 2.074 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.120 -8.097 0.458 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.680 -7.786 1.679 1.00 0.00 C ATOM 156 OH TYR A 13 -11.119 -8.793 2.508 1.00 0.00 O ATOM 0 HA TYR A 13 -11.081 -3.465 -1.207 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.499 -5.025 -1.530 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.893 -3.840 -0.299 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.457 -4.433 1.552 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.241 -7.332 -1.326 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.241 -6.229 3.031 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.026 -9.128 0.151 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.961 -9.661 2.081 1.00 0.00 H new ATOM 166 N LYS A 14 -10.225 -1.930 -2.931 1.00 0.00 N ATOM 167 CA LYS A 14 -9.712 -0.975 -3.907 1.00 0.00 C ATOM 168 C LYS A 14 -8.993 0.178 -3.213 1.00 0.00 C ATOM 169 O LYS A 14 -9.366 0.583 -2.112 1.00 0.00 O ATOM 170 CB LYS A 14 -10.855 -0.432 -4.769 1.00 0.00 C ATOM 171 CG LYS A 14 -10.419 0.643 -5.749 1.00 0.00 C ATOM 172 CD LYS A 14 -11.612 1.360 -6.357 1.00 0.00 C ATOM 173 CE LYS A 14 -11.174 2.481 -7.288 1.00 0.00 C ATOM 174 NZ LYS A 14 -10.998 3.769 -6.561 1.00 0.00 N ATOM 0 H LYS A 14 -10.938 -1.553 -2.307 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.998 -1.494 -4.546 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.305 -1.256 -5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.629 -0.026 -4.118 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.781 1.365 -5.239 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.821 0.193 -6.542 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.225 0.646 -6.908 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.236 1.769 -5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.237 2.206 -7.772 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.915 2.608 -8.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.883 4.542 -7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.834 3.951 -5.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.153 3.714 -5.957 1.00 0.00 H new ATOM 188 N CYS A 15 -7.962 0.704 -3.866 1.00 0.00 N ATOM 189 CA CYS A 15 -7.191 1.811 -3.313 1.00 0.00 C ATOM 190 C CYS A 15 -7.890 3.143 -3.570 1.00 0.00 C ATOM 191 O CYS A 15 -8.209 3.478 -4.710 1.00 0.00 O ATOM 192 CB CYS A 15 -5.786 1.834 -3.920 1.00 0.00 C ATOM 193 SG CYS A 15 -4.619 2.930 -3.051 1.00 0.00 S ATOM 0 H CYS A 15 -7.641 0.381 -4.779 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.112 1.664 -2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.385 0.820 -3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.857 2.149 -4.961 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.400 2.564 -3.317 1.00 0.00 H new ATOM 198 N ASN A 16 -8.125 3.897 -2.501 1.00 0.00 N ATOM 199 CA ASN A 16 -8.787 5.192 -2.610 1.00 0.00 C ATOM 200 C ASN A 16 -7.795 6.277 -3.020 1.00 0.00 C ATOM 201 O ASN A 16 -8.149 7.452 -3.110 1.00 0.00 O ATOM 202 CB ASN A 16 -9.447 5.564 -1.281 1.00 0.00 C ATOM 203 CG ASN A 16 -10.769 4.849 -1.073 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.811 5.297 -1.551 1.00 0.00 O ATOM 205 ND2 ASN A 16 -10.730 3.733 -0.355 1.00 0.00 N ATOM 0 H ASN A 16 -7.867 3.634 -1.550 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.555 5.116 -3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.771 5.319 -0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.610 6.641 -1.248 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.587 3.209 -0.180 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.843 3.400 0.021 1.00 0.00 H new ATOM 212 N GLU A 17 -6.553 5.873 -3.266 1.00 0.00 N ATOM 213 CA GLU A 17 -5.510 6.811 -3.665 1.00 0.00 C ATOM 214 C GLU A 17 -5.343 6.825 -5.182 1.00 0.00 C ATOM 215 O GLU A 17 -5.357 7.884 -5.810 1.00 0.00 O ATOM 216 CB GLU A 17 -4.183 6.447 -2.998 1.00 0.00 C ATOM 217 CG GLU A 17 -4.285 6.276 -1.491 1.00 0.00 C ATOM 218 CD GLU A 17 -2.986 6.592 -0.778 1.00 0.00 C ATOM 219 OE1 GLU A 17 -2.363 7.623 -1.110 1.00 0.00 O ATOM 220 OE2 GLU A 17 -2.591 5.811 0.112 1.00 0.00 O ATOM 0 H GLU A 17 -6.244 4.903 -3.196 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.809 7.807 -3.340 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.808 5.522 -3.435 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.450 7.224 -3.218 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.072 6.925 -1.108 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.579 5.251 -1.265 1.00 0.00 H new ATOM 227 N CYS A 18 -5.183 5.641 -5.764 1.00 0.00 N ATOM 228 CA CYS A 18 -5.012 5.515 -7.206 1.00 0.00 C ATOM 229 C CYS A 18 -6.184 4.763 -7.830 1.00 0.00 C ATOM 230 O CYS A 18 -6.752 5.197 -8.831 1.00 0.00 O ATOM 231 CB CYS A 18 -3.701 4.793 -7.524 1.00 0.00 C ATOM 232 SG CYS A 18 -3.529 3.172 -6.709 1.00 0.00 S ATOM 0 H CYS A 18 -5.168 4.755 -5.259 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.979 6.518 -7.631 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.627 4.655 -8.603 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.867 5.428 -7.226 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.939 3.259 -5.478 1.00 0.00 H new ATOM 237 N GLY A 19 -6.541 3.631 -7.229 1.00 0.00 N ATOM 238 CA GLY A 19 -7.643 2.837 -7.739 1.00 0.00 C ATOM 239 C GLY A 19 -7.257 1.388 -7.964 1.00 0.00 C ATOM 240 O GLY A 19 -7.966 0.648 -8.648 1.00 0.00 O ATOM 0 H GLY A 19 -6.087 3.251 -6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.476 2.883 -7.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.993 3.267 -8.678 1.00 0.00 H new ATOM 244 N LYS A 20 -6.130 0.981 -7.390 1.00 0.00 N ATOM 245 CA LYS A 20 -5.650 -0.388 -7.532 1.00 0.00 C ATOM 246 C LYS A 20 -6.486 -1.347 -6.689 1.00 0.00 C ATOM 247 O LYS A 20 -6.865 -1.030 -5.562 1.00 0.00 O ATOM 248 CB LYS A 20 -4.179 -0.480 -7.120 1.00 0.00 C ATOM 249 CG LYS A 20 -3.407 -1.558 -7.860 1.00 0.00 C ATOM 250 CD LYS A 20 -1.906 -1.353 -7.736 1.00 0.00 C ATOM 251 CE LYS A 20 -1.394 -0.352 -8.760 1.00 0.00 C ATOM 252 NZ LYS A 20 0.087 -0.209 -8.703 1.00 0.00 N ATOM 0 H LYS A 20 -5.532 1.580 -6.822 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.746 -0.674 -8.579 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.700 0.483 -7.295 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.122 -0.674 -6.049 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.676 -2.537 -7.463 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.690 -1.552 -8.913 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.667 -1.002 -6.732 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.395 -2.306 -7.871 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.690 -0.671 -9.759 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.860 0.618 -8.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.397 0.482 -9.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.368 0.120 -7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.532 -1.129 -8.896 1.00 0.00 H new ATOM 266 N VAL A 21 -6.768 -2.522 -7.243 1.00 0.00 N ATOM 267 CA VAL A 21 -7.556 -3.528 -6.542 1.00 0.00 C ATOM 268 C VAL A 21 -6.719 -4.763 -6.230 1.00 0.00 C ATOM 269 O VAL A 21 -5.883 -5.178 -7.033 1.00 0.00 O ATOM 270 CB VAL A 21 -8.788 -3.951 -7.365 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.643 -4.934 -6.580 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.600 -2.731 -7.772 1.00 0.00 C ATOM 0 H VAL A 21 -6.462 -2.800 -8.175 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.890 -3.074 -5.609 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.445 -4.449 -8.272 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.508 -5.221 -7.177 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.054 -5.821 -6.344 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.980 -4.466 -5.655 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.466 -3.048 -8.353 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.935 -2.202 -6.879 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.981 -2.067 -8.376 1.00 0.00 H new ATOM 282 N PHE A 22 -6.949 -5.347 -5.059 1.00 0.00 N ATOM 283 CA PHE A 22 -6.215 -6.536 -4.640 1.00 0.00 C ATOM 284 C PHE A 22 -7.157 -7.569 -4.029 1.00 0.00 C ATOM 285 O PHE A 22 -7.939 -7.259 -3.130 1.00 0.00 O ATOM 286 CB PHE A 22 -5.128 -6.160 -3.631 1.00 0.00 C ATOM 287 CG PHE A 22 -4.358 -4.928 -4.010 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.955 -3.678 -3.955 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.038 -5.018 -4.421 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.249 -2.542 -4.304 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.327 -3.885 -4.771 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.934 -2.646 -4.711 1.00 0.00 C ATOM 0 H PHE A 22 -7.638 -5.017 -4.383 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.747 -6.974 -5.522 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.588 -6.005 -2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.435 -6.995 -3.528 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.983 -3.591 -3.636 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.559 -5.985 -4.469 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.726 -1.574 -4.258 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.299 -3.969 -5.091 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.380 -1.759 -4.982 1.00 0.00 H new ATOM 302 N THR A 23 -7.076 -8.801 -4.523 1.00 0.00 N ATOM 303 CA THR A 23 -7.921 -9.880 -4.029 1.00 0.00 C ATOM 304 C THR A 23 -7.934 -9.914 -2.505 1.00 0.00 C ATOM 305 O THR A 23 -8.980 -10.115 -1.888 1.00 0.00 O ATOM 306 CB THR A 23 -7.452 -11.248 -4.558 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.093 -11.483 -4.173 1.00 0.00 O ATOM 308 CG2 THR A 23 -7.574 -11.313 -6.073 1.00 0.00 C ATOM 0 H THR A 23 -6.433 -9.076 -5.266 1.00 0.00 H new ATOM 0 HA THR A 23 -8.929 -9.684 -4.394 1.00 0.00 H new ATOM 0 HB THR A 23 -8.090 -12.018 -4.125 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.803 -12.356 -4.512 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.237 -12.288 -6.424 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.615 -11.164 -6.361 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.958 -10.534 -6.521 1.00 0.00 H new ATOM 316 N GLN A 24 -6.765 -9.717 -1.904 1.00 0.00 N ATOM 317 CA GLN A 24 -6.642 -9.725 -0.451 1.00 0.00 C ATOM 318 C GLN A 24 -6.378 -8.321 0.082 1.00 0.00 C ATOM 319 O GLN A 24 -5.775 -7.492 -0.599 1.00 0.00 O ATOM 320 CB GLN A 24 -5.518 -10.668 -0.018 1.00 0.00 C ATOM 321 CG GLN A 24 -5.770 -12.122 -0.380 1.00 0.00 C ATOM 322 CD GLN A 24 -4.899 -13.080 0.409 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.804 -13.440 -0.023 1.00 0.00 O ATOM 324 NE2 GLN A 24 -5.381 -13.497 1.574 1.00 0.00 N ATOM 0 H GLN A 24 -5.890 -9.550 -2.401 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.585 -10.080 -0.035 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.585 -10.344 -0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.384 -10.589 1.061 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.819 -12.360 -0.202 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.587 -12.264 -1.445 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.294 -13.173 1.894 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.838 -14.141 2.149 1.00 0.00 H new ATOM 333 N ASN A 25 -6.834 -8.060 1.303 1.00 0.00 N ATOM 334 CA ASN A 25 -6.647 -6.755 1.926 1.00 0.00 C ATOM 335 C ASN A 25 -5.170 -6.487 2.195 1.00 0.00 C ATOM 336 O ASN A 25 -4.656 -5.413 1.885 1.00 0.00 O ATOM 337 CB ASN A 25 -7.439 -6.673 3.233 1.00 0.00 C ATOM 338 CG ASN A 25 -7.101 -7.804 4.185 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.870 -8.938 3.763 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.072 -7.501 5.478 1.00 0.00 N ATOM 0 H ASN A 25 -7.336 -8.735 1.880 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.016 -5.995 1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.235 -5.719 3.719 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.506 -6.695 3.010 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.852 -8.221 6.166 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.270 -6.548 5.783 1.00 0.00 H new ATOM 347 N SER A 26 -4.491 -7.473 2.775 1.00 0.00 N ATOM 348 CA SER A 26 -3.073 -7.343 3.089 1.00 0.00 C ATOM 349 C SER A 26 -2.300 -6.793 1.895 1.00 0.00 C ATOM 350 O SER A 26 -1.404 -5.962 2.050 1.00 0.00 O ATOM 351 CB SER A 26 -2.495 -8.697 3.506 1.00 0.00 C ATOM 352 OG SER A 26 -1.213 -8.546 4.090 1.00 0.00 O ATOM 0 H SER A 26 -4.900 -8.370 3.037 1.00 0.00 H new ATOM 0 HA SER A 26 -2.973 -6.642 3.918 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.167 -9.180 4.216 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.427 -9.350 2.636 1.00 0.00 H new ATOM 0 HG SER A 26 -0.866 -9.425 4.349 1.00 0.00 H new ATOM 358 N HIS A 27 -2.653 -7.262 0.702 1.00 0.00 N ATOM 359 CA HIS A 27 -1.994 -6.817 -0.520 1.00 0.00 C ATOM 360 C HIS A 27 -2.212 -5.324 -0.743 1.00 0.00 C ATOM 361 O HIS A 27 -1.334 -4.627 -1.254 1.00 0.00 O ATOM 362 CB HIS A 27 -2.515 -7.606 -1.722 1.00 0.00 C ATOM 363 CG HIS A 27 -2.056 -9.031 -1.748 1.00 0.00 C ATOM 364 ND1 HIS A 27 -2.094 -9.991 -0.795 1.00 0.00 N flip ATOM 365 CD2 HIS A 27 -1.474 -9.614 -2.854 1.00 0.00 C flip ATOM 366 CE1 HIS A 27 -1.542 -11.125 -1.337 1.00 0.00 C flip ATOM 367 NE2 HIS A 27 -1.176 -10.871 -2.580 1.00 0.00 N flip ATOM 0 H HIS A 27 -3.392 -7.950 0.556 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.924 -6.997 -0.413 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.605 -7.584 -1.716 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.192 -7.112 -2.638 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.291 -9.120 -3.797 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.426 -12.071 -0.829 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.738 -11.533 -3.220 1.00 0.00 H new ATOM 375 N LEU A 28 -3.388 -4.839 -0.358 1.00 0.00 N ATOM 376 CA LEU A 28 -3.722 -3.428 -0.516 1.00 0.00 C ATOM 377 C LEU A 28 -3.062 -2.586 0.571 1.00 0.00 C ATOM 378 O LEU A 28 -2.369 -1.611 0.281 1.00 0.00 O ATOM 379 CB LEU A 28 -5.239 -3.235 -0.475 1.00 0.00 C ATOM 380 CG LEU A 28 -5.728 -1.810 -0.215 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.324 -0.890 -1.356 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.237 -1.791 -0.021 1.00 0.00 C ATOM 0 H LEU A 28 -4.126 -5.402 0.066 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.345 -3.098 -1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.654 -3.572 -1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.647 -3.885 0.299 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.259 -1.447 0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.681 0.120 -1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.238 -0.879 -1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.763 -1.250 -2.286 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.567 -0.769 0.163 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.724 -2.174 -0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.502 -2.417 0.831 1.00 0.00 H new ATOM 394 N ALA A 29 -3.279 -2.971 1.825 1.00 0.00 N ATOM 395 CA ALA A 29 -2.702 -2.255 2.955 1.00 0.00 C ATOM 396 C ALA A 29 -1.219 -1.980 2.731 1.00 0.00 C ATOM 397 O ALA A 29 -0.751 -0.857 2.921 1.00 0.00 O ATOM 398 CB ALA A 29 -2.906 -3.045 4.240 1.00 0.00 C ATOM 0 H ALA A 29 -3.851 -3.775 2.083 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.213 -1.296 3.045 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.470 -2.498 5.076 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.973 -3.186 4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.422 -4.017 4.150 1.00 0.00 H new ATOM 404 N ARG A 30 -0.485 -3.011 2.327 1.00 0.00 N ATOM 405 CA ARG A 30 0.946 -2.879 2.079 1.00 0.00 C ATOM 406 C ARG A 30 1.208 -1.990 0.867 1.00 0.00 C ATOM 407 O ARG A 30 2.185 -1.240 0.834 1.00 0.00 O ATOM 408 CB ARG A 30 1.576 -4.256 1.860 1.00 0.00 C ATOM 409 CG ARG A 30 1.159 -4.916 0.555 1.00 0.00 C ATOM 410 CD ARG A 30 1.689 -6.338 0.456 1.00 0.00 C ATOM 411 NE ARG A 30 3.147 -6.374 0.381 1.00 0.00 N ATOM 412 CZ ARG A 30 3.861 -7.490 0.483 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.254 -8.655 0.664 1.00 0.00 N ATOM 414 NH2 ARG A 30 5.184 -7.442 0.405 1.00 0.00 N ATOM 0 H ARG A 30 -0.857 -3.947 2.164 1.00 0.00 H new ATOM 0 HA ARG A 30 1.400 -2.414 2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.661 -4.156 1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.303 -4.907 2.690 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.071 -4.926 0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.529 -4.329 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.356 -6.910 1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.268 -6.821 -0.426 1.00 0.00 H new ATOM 0 HE ARG A 30 3.644 -5.494 0.243 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.237 -8.696 0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.804 -9.510 0.742 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.655 -6.548 0.267 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.731 -8.299 0.483 1.00 0.00 H new ATOM 428 N HIS A 31 0.330 -2.078 -0.127 1.00 0.00 N ATOM 429 CA HIS A 31 0.466 -1.281 -1.341 1.00 0.00 C ATOM 430 C HIS A 31 0.336 0.207 -1.031 1.00 0.00 C ATOM 431 O HIS A 31 1.195 1.006 -1.405 1.00 0.00 O ATOM 432 CB HIS A 31 -0.588 -1.694 -2.368 1.00 0.00 C ATOM 433 CG HIS A 31 -1.014 -0.577 -3.271 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.302 -0.200 -4.390 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.088 0.245 -3.215 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.919 0.807 -4.983 1.00 0.00 C ATOM 437 NE2 HIS A 31 -2.005 1.096 -4.290 1.00 0.00 N ATOM 0 H HIS A 31 -0.483 -2.693 -0.116 1.00 0.00 H new ATOM 0 HA HIS A 31 1.457 -1.462 -1.756 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.193 -2.510 -2.974 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.462 -2.080 -1.844 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.565 -0.631 -4.710 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.865 0.234 -2.465 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.591 1.308 -5.882 1.00 0.00 H new ATOM 445 N ARG A 32 -0.742 0.572 -0.346 1.00 0.00 N ATOM 446 CA ARG A 32 -0.985 1.965 0.012 1.00 0.00 C ATOM 447 C ARG A 32 0.316 2.661 0.399 1.00 0.00 C ATOM 448 O ARG A 32 0.442 3.879 0.272 1.00 0.00 O ATOM 449 CB ARG A 32 -1.985 2.050 1.167 1.00 0.00 C ATOM 450 CG ARG A 32 -3.364 1.514 0.820 1.00 0.00 C ATOM 451 CD ARG A 32 -4.295 1.552 2.021 1.00 0.00 C ATOM 452 NE ARG A 32 -4.694 2.916 2.361 1.00 0.00 N ATOM 453 CZ ARG A 32 -3.970 3.723 3.129 1.00 0.00 C ATOM 454 NH1 ARG A 32 -2.817 3.306 3.633 1.00 0.00 N ATOM 455 NH2 ARG A 32 -4.399 4.950 3.393 1.00 0.00 N ATOM 0 H ARG A 32 -1.462 -0.077 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.403 2.471 -0.859 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.592 1.494 2.018 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.077 3.090 1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.791 2.103 0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.277 0.490 0.458 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.183 0.956 1.810 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.800 1.095 2.878 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.576 3.268 1.989 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.483 2.363 3.432 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.263 3.928 4.222 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.285 5.275 3.006 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.843 5.569 3.983 1.00 0.00 H new ATOM 469 N GLY A 33 1.282 1.880 0.872 1.00 0.00 N ATOM 470 CA GLY A 33 2.560 2.439 1.271 1.00 0.00 C ATOM 471 C GLY A 33 3.222 3.225 0.157 1.00 0.00 C ATOM 472 O GLY A 33 3.731 4.324 0.381 1.00 0.00 O ATOM 0 H GLY A 33 1.202 0.870 0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.415 3.089 2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.223 1.633 1.587 1.00 0.00 H new ATOM 476 N ILE A 34 3.218 2.661 -1.046 1.00 0.00 N ATOM 477 CA ILE A 34 3.823 3.316 -2.199 1.00 0.00 C ATOM 478 C ILE A 34 3.387 4.774 -2.294 1.00 0.00 C ATOM 479 O ILE A 34 4.066 5.597 -2.910 1.00 0.00 O ATOM 480 CB ILE A 34 3.459 2.597 -3.511 1.00 0.00 C ATOM 481 CG1 ILE A 34 1.969 2.769 -3.816 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.821 1.122 -3.425 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.653 2.782 -5.295 1.00 0.00 C ATOM 0 H ILE A 34 2.802 1.752 -1.248 1.00 0.00 H new ATOM 0 HA ILE A 34 4.903 3.270 -2.057 1.00 0.00 H new ATOM 0 HB ILE A 34 4.031 3.044 -4.324 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.413 1.960 -3.341 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.620 3.700 -3.370 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.558 0.628 -4.360 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.892 1.020 -3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.273 0.660 -2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.580 2.907 -5.437 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.181 3.608 -5.773 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.971 1.841 -5.743 1.00 0.00 H new ATOM 495 N HIS A 35 2.252 5.088 -1.678 1.00 0.00 N ATOM 496 CA HIS A 35 1.726 6.449 -1.691 1.00 0.00 C ATOM 497 C HIS A 35 2.375 7.292 -0.597 1.00 0.00 C ATOM 498 O HIS A 35 2.911 8.369 -0.863 1.00 0.00 O ATOM 499 CB HIS A 35 0.209 6.434 -1.507 1.00 0.00 C ATOM 500 CG HIS A 35 -0.530 5.848 -2.671 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.444 6.357 -3.950 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.371 4.790 -2.744 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.201 5.638 -4.759 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.774 4.680 -4.052 1.00 0.00 N ATOM 0 H HIS A 35 1.679 4.419 -1.164 1.00 0.00 H new ATOM 0 HA HIS A 35 1.962 6.894 -2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.034 5.866 -0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.139 7.454 -1.342 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.669 4.151 -1.926 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.330 5.805 -5.818 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.412 3.974 -4.418 1.00 0.00 H new