USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 190 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 -160:sc= -0.222 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.196 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.33 K(o=-7.7,f=-8.8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.38! C(o=-7.7!,f=-8.2!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -142:sc= -0.0707 (180deg=-2.18!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.637 F(o=-2.5!,f=-0.64) USER MOD Single : A 23 SER OG : rot 70:sc= 0.646 USER MOD Single : A 25 SER OG : rot -63:sc= 1.85 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 164:sc= 0.981 USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= -0.0378 (180deg=-0.298) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.716 -0.650 -1.397 1.00 0.00 N ATOM 125 CA PRO A 12 8.505 -0.182 -2.770 1.00 0.00 C ATOM 126 C PRO A 12 7.091 -0.465 -3.267 1.00 0.00 C ATOM 127 O PRO A 12 6.414 0.424 -3.782 1.00 0.00 O ATOM 128 CB PRO A 12 9.527 -0.983 -3.579 1.00 0.00 C ATOM 129 CG PRO A 12 9.763 -2.217 -2.778 1.00 0.00 C ATOM 130 CD PRO A 12 9.626 -1.807 -1.337 1.00 0.00 C ATOM 0 HA PRO A 12 8.626 0.898 -2.856 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.146 -1.223 -4.572 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.450 -0.420 -3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.041 -2.992 -3.034 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.754 -2.627 -2.975 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.214 -2.611 -0.728 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.589 -1.539 -0.902 1.00 0.00 H new ATOM 138 N PHE A 13 6.652 -1.710 -3.110 1.00 0.00 N ATOM 139 CA PHE A 13 5.319 -2.110 -3.544 1.00 0.00 C ATOM 140 C PHE A 13 4.312 -1.971 -2.406 1.00 0.00 C ATOM 141 O PHE A 13 4.657 -2.130 -1.236 1.00 0.00 O ATOM 142 CB PHE A 13 5.337 -3.554 -4.051 1.00 0.00 C ATOM 143 CG PHE A 13 5.986 -3.709 -5.397 1.00 0.00 C ATOM 144 CD1 PHE A 13 7.364 -3.638 -5.528 1.00 0.00 C ATOM 145 CD2 PHE A 13 5.219 -3.924 -6.530 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.964 -3.781 -6.764 1.00 0.00 C ATOM 147 CE2 PHE A 13 5.814 -4.068 -7.769 1.00 0.00 C ATOM 148 CZ PHE A 13 7.188 -3.995 -7.887 1.00 0.00 C ATOM 0 H PHE A 13 7.200 -2.458 -2.686 1.00 0.00 H new ATOM 0 HA PHE A 13 5.015 -1.450 -4.357 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.864 -4.178 -3.329 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.313 -3.924 -4.105 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.975 -3.469 -4.654 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.144 -3.980 -6.444 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.039 -3.726 -6.853 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.205 -4.238 -8.645 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.655 -4.105 -8.855 1.00 0.00 H new ATOM 158 N GLN A 14 3.066 -1.674 -2.760 1.00 0.00 N ATOM 159 CA GLN A 14 2.009 -1.512 -1.769 1.00 0.00 C ATOM 160 C GLN A 14 0.656 -1.921 -2.343 1.00 0.00 C ATOM 161 O GLN A 14 0.462 -1.927 -3.559 1.00 0.00 O ATOM 162 CB GLN A 14 1.952 -0.062 -1.284 1.00 0.00 C ATOM 163 CG GLN A 14 0.837 0.203 -0.286 1.00 0.00 C ATOM 164 CD GLN A 14 0.951 1.565 0.369 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.647 2.450 -0.130 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.268 1.741 1.494 1.00 0.00 N ATOM 0 H GLN A 14 2.764 -1.541 -3.725 1.00 0.00 H new ATOM 0 HA GLN A 14 2.237 -2.162 -0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.907 0.197 -0.826 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.822 0.595 -2.144 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.125 0.128 -0.793 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.853 -0.569 0.484 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.296 0.980 1.872 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.308 2.637 1.980 1.00 0.00 H new ATOM 175 N CYS A 15 -0.276 -2.264 -1.461 1.00 0.00 N ATOM 176 CA CYS A 15 -1.611 -2.676 -1.879 1.00 0.00 C ATOM 177 C CYS A 15 -2.556 -1.479 -1.939 1.00 0.00 C ATOM 178 O CYS A 15 -2.701 -0.739 -0.966 1.00 0.00 O ATOM 179 CB CYS A 15 -2.166 -3.730 -0.919 1.00 0.00 C ATOM 180 SG CYS A 15 -3.391 -4.849 -1.672 1.00 0.00 S ATOM 0 H CYS A 15 -0.132 -2.265 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.535 -3.107 -2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.339 -4.323 -0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.625 -3.226 -0.068 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.101 -5.408 -0.737 1.00 0.00 H new ATOM 185 N LYS A 16 -3.197 -1.296 -3.088 1.00 0.00 N ATOM 186 CA LYS A 16 -4.129 -0.191 -3.277 1.00 0.00 C ATOM 187 C LYS A 16 -5.525 -0.568 -2.793 1.00 0.00 C ATOM 188 O LYS A 16 -6.485 0.173 -3.001 1.00 0.00 O ATOM 189 CB LYS A 16 -4.181 0.213 -4.753 1.00 0.00 C ATOM 190 CG LYS A 16 -2.894 0.842 -5.257 1.00 0.00 C ATOM 191 CD LYS A 16 -1.941 -0.204 -5.810 1.00 0.00 C ATOM 192 CE LYS A 16 -2.225 -0.496 -7.276 1.00 0.00 C ATOM 193 NZ LYS A 16 -1.628 0.533 -8.172 1.00 0.00 N ATOM 0 H LYS A 16 -3.088 -1.899 -3.903 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.775 0.655 -2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.405 -0.668 -5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.001 0.916 -4.900 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.124 1.572 -6.033 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.410 1.383 -4.444 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.914 0.143 -5.699 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.031 -1.123 -5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.827 -1.477 -7.535 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.302 -0.536 -7.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.844 0.298 -9.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.026 1.466 -7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.597 0.554 -8.038 1.00 0.00 H new ATOM 207 N GLU A 17 -5.630 -1.725 -2.145 1.00 0.00 N ATOM 208 CA GLU A 17 -6.909 -2.199 -1.631 1.00 0.00 C ATOM 209 C GLU A 17 -6.996 -2.000 -0.121 1.00 0.00 C ATOM 210 O GLU A 17 -7.956 -1.419 0.386 1.00 0.00 O ATOM 211 CB GLU A 17 -7.106 -3.677 -1.974 1.00 0.00 C ATOM 212 CG GLU A 17 -6.688 -4.034 -3.391 1.00 0.00 C ATOM 213 CD GLU A 17 -7.651 -3.503 -4.434 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.788 -3.144 -4.063 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.268 -3.446 -5.622 1.00 0.00 O ATOM 0 H GLU A 17 -4.845 -2.350 -1.964 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.700 -1.616 -2.103 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.534 -4.284 -1.272 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.156 -3.936 -1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.693 -3.634 -3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.619 -5.118 -3.483 1.00 0.00 H new ATOM 222 N CYS A 18 -5.987 -2.487 0.593 1.00 0.00 N ATOM 223 CA CYS A 18 -5.948 -2.364 2.045 1.00 0.00 C ATOM 224 C CYS A 18 -4.722 -1.572 2.492 1.00 0.00 C ATOM 225 O CYS A 18 -4.701 -1.005 3.583 1.00 0.00 O ATOM 226 CB CYS A 18 -5.937 -3.750 2.695 1.00 0.00 C ATOM 227 SG CYS A 18 -4.561 -4.814 2.154 1.00 0.00 S ATOM 0 H CYS A 18 -5.185 -2.971 0.189 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.842 -1.827 2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.887 -3.632 3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.879 -4.251 2.473 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.636 -5.962 2.759 1.00 0.00 H new ATOM 232 N GLY A 19 -3.703 -1.537 1.638 1.00 0.00 N ATOM 233 CA GLY A 19 -2.489 -0.812 1.962 1.00 0.00 C ATOM 234 C GLY A 19 -1.339 -1.735 2.315 1.00 0.00 C ATOM 235 O GLY A 19 -0.262 -1.278 2.697 1.00 0.00 O ATOM 0 H GLY A 19 -3.697 -1.998 0.728 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.204 -0.189 1.114 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.683 -0.141 2.799 1.00 0.00 H new ATOM 239 N MET A 20 -1.569 -3.038 2.190 1.00 0.00 N ATOM 240 CA MET A 20 -0.543 -4.028 2.499 1.00 0.00 C ATOM 241 C MET A 20 0.707 -3.797 1.656 1.00 0.00 C ATOM 242 O MET A 20 0.623 -3.605 0.444 1.00 0.00 O ATOM 243 CB MET A 20 -1.079 -5.441 2.261 1.00 0.00 C ATOM 244 CG MET A 20 -1.772 -6.040 3.474 1.00 0.00 C ATOM 245 SD MET A 20 -0.614 -6.774 4.645 1.00 0.00 S ATOM 246 CE MET A 20 -0.076 -8.216 3.729 1.00 0.00 C ATOM 0 H MET A 20 -2.456 -3.433 1.877 1.00 0.00 H new ATOM 0 HA MET A 20 -0.275 -3.921 3.550 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.780 -5.419 1.426 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.253 -6.089 1.967 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.349 -5.264 3.978 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.480 -6.800 3.144 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.045 -9.057 4.412 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.821 -8.466 2.974 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.876 -8.004 3.243 1.00 0.00 H new ATOM 256 N ASN A 21 1.866 -3.816 2.306 1.00 0.00 N ATOM 257 CA ASN A 21 3.134 -3.608 1.616 1.00 0.00 C ATOM 258 C ASN A 21 3.821 -4.939 1.327 1.00 0.00 C ATOM 259 O ASN A 21 3.627 -5.919 2.046 1.00 0.00 O ATOM 260 CB ASN A 21 4.054 -2.717 2.453 1.00 0.00 C ATOM 261 CG ASN A 21 4.346 -3.309 3.818 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.056 -4.431 3.837 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 3.938 -2.763 4.844 1.00 0.00 N flip ATOM 0 H ASN A 21 1.953 -3.973 3.310 1.00 0.00 H new ATOM 0 HA ASN A 21 2.926 -3.114 0.667 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.991 -2.563 1.918 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.593 -1.737 2.576 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.396 -1.901 4.782 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.143 -3.172 5.756 1.00 0.00 H new ATOM 270 N PHE A 22 4.625 -4.966 0.269 1.00 0.00 N ATOM 271 CA PHE A 22 5.341 -6.177 -0.116 1.00 0.00 C ATOM 272 C PHE A 22 6.712 -5.837 -0.693 1.00 0.00 C ATOM 273 O PHE A 22 6.842 -4.941 -1.528 1.00 0.00 O ATOM 274 CB PHE A 22 4.528 -6.973 -1.138 1.00 0.00 C ATOM 275 CG PHE A 22 3.195 -7.430 -0.618 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.129 -6.549 -0.537 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.008 -8.741 -0.211 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.901 -6.966 -0.059 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.782 -9.164 0.267 1.00 0.00 C ATOM 280 CZ PHE A 22 0.728 -8.276 0.344 1.00 0.00 C ATOM 0 H PHE A 22 4.797 -4.164 -0.337 1.00 0.00 H new ATOM 0 HA PHE A 22 5.483 -6.785 0.777 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.372 -6.358 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.105 -7.843 -1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.259 -5.524 -0.851 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.829 -9.440 -0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.078 -6.269 -0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.649 -10.189 0.580 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.230 -8.605 0.719 1.00 0.00 H new ATOM 290 N SER A 23 7.733 -6.559 -0.243 1.00 0.00 N ATOM 291 CA SER A 23 9.095 -6.332 -0.711 1.00 0.00 C ATOM 292 C SER A 23 9.234 -6.710 -2.182 1.00 0.00 C ATOM 293 O SER A 23 9.797 -5.957 -2.977 1.00 0.00 O ATOM 294 CB SER A 23 10.087 -7.139 0.130 1.00 0.00 C ATOM 295 OG SER A 23 9.703 -8.501 0.204 1.00 0.00 O ATOM 0 H SER A 23 7.643 -7.306 0.445 1.00 0.00 H new ATOM 0 HA SER A 23 9.317 -5.270 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.084 -7.062 -0.304 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.144 -6.719 1.134 1.00 0.00 H new ATOM 0 HG SER A 23 9.823 -8.923 -0.673 1.00 0.00 H new ATOM 301 N TRP A 24 8.718 -7.881 -2.537 1.00 0.00 N ATOM 302 CA TRP A 24 8.784 -8.360 -3.913 1.00 0.00 C ATOM 303 C TRP A 24 7.724 -7.684 -4.776 1.00 0.00 C ATOM 304 O TRP A 24 6.959 -6.849 -4.295 1.00 0.00 O ATOM 305 CB TRP A 24 8.602 -9.878 -3.956 1.00 0.00 C ATOM 306 CG TRP A 24 9.233 -10.585 -2.794 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.724 -10.703 -1.532 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.490 -11.269 -2.788 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.590 -11.420 -0.742 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.681 -11.779 -1.489 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.473 -11.502 -3.754 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.814 -12.505 -1.134 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.598 -12.223 -3.399 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.760 -12.718 -2.099 1.00 0.00 C ATOM 0 H TRP A 24 8.249 -8.516 -1.891 1.00 0.00 H new ATOM 0 HA TRP A 24 9.766 -8.108 -4.312 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.537 -10.109 -3.978 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.030 -10.262 -4.882 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.780 -10.293 -1.204 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.444 -11.648 0.241 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.356 -11.126 -4.759 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.942 -12.887 -0.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.365 -12.408 -4.137 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.650 -13.279 -1.853 1.00 0.00 H new ATOM 325 N SER A 25 7.686 -8.050 -6.053 1.00 0.00 N ATOM 326 CA SER A 25 6.721 -7.475 -6.984 1.00 0.00 C ATOM 327 C SER A 25 5.502 -8.380 -7.131 1.00 0.00 C ATOM 328 O SER A 25 4.372 -7.964 -6.874 1.00 0.00 O ATOM 329 CB SER A 25 7.372 -7.250 -8.351 1.00 0.00 C ATOM 330 OG SER A 25 8.609 -6.572 -8.221 1.00 0.00 O ATOM 0 H SER A 25 8.311 -8.741 -6.467 1.00 0.00 H new ATOM 0 HA SER A 25 6.393 -6.516 -6.583 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.529 -8.209 -8.845 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.701 -6.671 -8.986 1.00 0.00 H new ATOM 0 HG SER A 25 8.456 -5.682 -7.841 1.00 0.00 H new ATOM 336 N CYS A 26 5.740 -9.620 -7.546 1.00 0.00 N ATOM 337 CA CYS A 26 4.662 -10.585 -7.729 1.00 0.00 C ATOM 338 C CYS A 26 3.951 -10.862 -6.409 1.00 0.00 C ATOM 339 O CYS A 26 2.722 -10.863 -6.342 1.00 0.00 O ATOM 340 CB CYS A 26 5.211 -11.889 -8.310 1.00 0.00 C ATOM 341 SG CYS A 26 6.009 -11.701 -9.921 1.00 0.00 S ATOM 0 H CYS A 26 6.670 -9.980 -7.762 1.00 0.00 H new ATOM 0 HA CYS A 26 3.941 -10.160 -8.427 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.929 -12.313 -7.608 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.395 -12.605 -8.402 1.00 0.00 H new ATOM 0 HG CYS A 26 6.442 -12.857 -10.328 1.00 0.00 H new ATOM 347 N SER A 27 4.732 -11.098 -5.359 1.00 0.00 N ATOM 348 CA SER A 27 4.177 -11.382 -4.041 1.00 0.00 C ATOM 349 C SER A 27 2.889 -10.596 -3.814 1.00 0.00 C ATOM 350 O SER A 27 1.864 -11.159 -3.426 1.00 0.00 O ATOM 351 CB SER A 27 5.195 -11.040 -2.951 1.00 0.00 C ATOM 352 OG SER A 27 6.341 -11.868 -3.048 1.00 0.00 O ATOM 0 H SER A 27 5.751 -11.098 -5.396 1.00 0.00 H new ATOM 0 HA SER A 27 3.947 -12.446 -3.992 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.489 -9.994 -3.039 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.737 -11.161 -1.970 1.00 0.00 H new ATOM 0 HG SER A 27 7.072 -11.477 -2.526 1.00 0.00 H new ATOM 358 N LEU A 28 2.948 -9.291 -4.057 1.00 0.00 N ATOM 359 CA LEU A 28 1.787 -8.426 -3.879 1.00 0.00 C ATOM 360 C LEU A 28 0.584 -8.965 -4.647 1.00 0.00 C ATOM 361 O LEU A 28 -0.498 -9.134 -4.085 1.00 0.00 O ATOM 362 CB LEU A 28 2.109 -7.005 -4.345 1.00 0.00 C ATOM 363 CG LEU A 28 0.914 -6.067 -4.513 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.112 -5.989 -3.223 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.379 -4.681 -4.938 1.00 0.00 C ATOM 0 H LEU A 28 3.788 -8.809 -4.378 1.00 0.00 H new ATOM 0 HA LEU A 28 1.538 -8.406 -2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.799 -6.557 -3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.634 -7.067 -5.298 1.00 0.00 H new ATOM 0 HG LEU A 28 0.269 -6.468 -5.295 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.735 -5.317 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.252 -6.982 -2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.748 -5.612 -2.422 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.515 -4.027 -5.053 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.045 -4.272 -4.179 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.910 -4.751 -5.887 1.00 0.00 H new ATOM 377 N PHE A 29 0.782 -9.235 -5.933 1.00 0.00 N ATOM 378 CA PHE A 29 -0.287 -9.756 -6.778 1.00 0.00 C ATOM 379 C PHE A 29 -1.001 -10.919 -6.095 1.00 0.00 C ATOM 380 O PHE A 29 -2.230 -10.992 -6.093 1.00 0.00 O ATOM 381 CB PHE A 29 0.276 -10.209 -8.127 1.00 0.00 C ATOM 382 CG PHE A 29 -0.748 -10.231 -9.226 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.264 -9.050 -9.733 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.193 -11.433 -9.751 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.206 -9.067 -10.745 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.134 -11.456 -10.763 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.642 -10.272 -11.260 1.00 0.00 C ATOM 0 H PHE A 29 1.672 -9.102 -6.413 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.009 -8.956 -6.944 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.091 -9.544 -8.414 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.702 -11.206 -8.018 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.927 -8.105 -9.333 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.800 -12.362 -9.365 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.600 -8.139 -11.132 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.472 -12.400 -11.165 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.379 -10.288 -12.050 1.00 0.00 H new ATOM 397 N LYS A 30 -0.222 -11.827 -5.518 1.00 0.00 N ATOM 398 CA LYS A 30 -0.778 -12.987 -4.831 1.00 0.00 C ATOM 399 C LYS A 30 -1.760 -12.558 -3.746 1.00 0.00 C ATOM 400 O LYS A 30 -2.702 -13.284 -3.425 1.00 0.00 O ATOM 401 CB LYS A 30 0.344 -13.827 -4.215 1.00 0.00 C ATOM 402 CG LYS A 30 -0.020 -15.290 -4.037 1.00 0.00 C ATOM 403 CD LYS A 30 1.213 -16.178 -4.059 1.00 0.00 C ATOM 404 CE LYS A 30 1.759 -16.339 -5.469 1.00 0.00 C ATOM 405 NZ LYS A 30 0.830 -17.114 -6.338 1.00 0.00 N ATOM 0 H LYS A 30 0.797 -11.782 -5.512 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.314 -13.589 -5.564 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.229 -13.756 -4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.611 -13.407 -3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.548 -15.422 -3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.703 -15.595 -4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.982 -15.750 -3.416 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.965 -17.157 -3.650 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.930 -15.356 -5.907 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.725 -16.843 -5.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.345 -17.464 -7.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.447 -17.920 -5.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.049 -16.500 -6.646 1.00 0.00 H new ATOM 419 N HIS A 31 -1.536 -11.374 -3.186 1.00 0.00 N ATOM 420 CA HIS A 31 -2.403 -10.848 -2.138 1.00 0.00 C ATOM 421 C HIS A 31 -3.546 -10.033 -2.736 1.00 0.00 C ATOM 422 O HIS A 31 -4.689 -10.123 -2.286 1.00 0.00 O ATOM 423 CB HIS A 31 -1.599 -9.982 -1.167 1.00 0.00 C ATOM 424 CG HIS A 31 -2.451 -9.157 -0.253 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.634 -9.456 1.081 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.171 -8.035 -0.487 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.431 -8.555 1.627 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.771 -7.681 0.697 1.00 0.00 N ATOM 0 H HIS A 31 -0.762 -10.761 -3.440 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.827 -11.693 -1.595 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.955 -10.625 -0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.947 -9.321 -1.738 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.258 -7.515 -1.429 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.750 -8.536 2.659 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.380 -6.874 0.835 1.00 0.00 H new ATOM 436 N LEU A 32 -3.230 -9.238 -3.753 1.00 0.00 N ATOM 437 CA LEU A 32 -4.230 -8.407 -4.413 1.00 0.00 C ATOM 438 C LEU A 32 -5.465 -9.225 -4.778 1.00 0.00 C ATOM 439 O LEU A 32 -6.594 -8.752 -4.655 1.00 0.00 O ATOM 440 CB LEU A 32 -3.640 -7.766 -5.670 1.00 0.00 C ATOM 441 CG LEU A 32 -2.973 -6.403 -5.479 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.083 -6.073 -6.667 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.023 -5.319 -5.280 1.00 0.00 C ATOM 0 H LEU A 32 -2.289 -9.152 -4.138 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.529 -7.622 -3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.905 -8.452 -6.092 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.436 -7.658 -6.407 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.350 -6.447 -4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.617 -5.100 -6.513 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.309 -6.834 -6.765 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.684 -6.048 -7.576 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.531 -4.356 -5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.672 -5.276 -6.155 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.619 -5.548 -4.397 1.00 0.00 H new ATOM 455 N ARG A 33 -5.241 -10.457 -5.224 1.00 0.00 N ATOM 456 CA ARG A 33 -6.335 -11.342 -5.605 1.00 0.00 C ATOM 457 C ARG A 33 -7.396 -11.398 -4.510 1.00 0.00 C ATOM 458 O ARG A 33 -8.592 -11.456 -4.794 1.00 0.00 O ATOM 459 CB ARG A 33 -5.805 -12.749 -5.889 1.00 0.00 C ATOM 460 CG ARG A 33 -5.189 -13.424 -4.675 1.00 0.00 C ATOM 461 CD ARG A 33 -6.222 -14.228 -3.901 1.00 0.00 C ATOM 462 NE ARG A 33 -6.710 -15.373 -4.666 1.00 0.00 N ATOM 463 CZ ARG A 33 -7.285 -16.435 -4.113 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.443 -16.498 -2.798 1.00 0.00 N ATOM 465 NH2 ARG A 33 -7.703 -17.437 -4.875 1.00 0.00 N ATOM 0 H ARG A 33 -4.312 -10.865 -5.330 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.793 -10.944 -6.510 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.621 -13.367 -6.263 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.059 -12.694 -6.681 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.380 -14.081 -4.994 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.749 -12.670 -4.022 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.784 -14.577 -2.966 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.061 -13.583 -3.639 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.603 -15.356 -5.680 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.123 -15.730 -2.208 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.885 -17.315 -2.376 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.583 -17.393 -5.887 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.144 -18.252 -4.449 1.00 0.00 H new ATOM 479 N SER A 34 -6.949 -11.380 -3.259 1.00 0.00 N ATOM 480 CA SER A 34 -7.859 -11.433 -2.121 1.00 0.00 C ATOM 481 C SER A 34 -9.005 -10.441 -2.296 1.00 0.00 C ATOM 482 O SER A 34 -10.062 -10.581 -1.678 1.00 0.00 O ATOM 483 CB SER A 34 -7.105 -11.135 -0.823 1.00 0.00 C ATOM 484 OG SER A 34 -7.964 -11.235 0.300 1.00 0.00 O ATOM 0 H SER A 34 -5.962 -11.329 -3.007 1.00 0.00 H new ATOM 0 HA SER A 34 -8.276 -12.439 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.275 -11.832 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.677 -10.134 -0.869 1.00 0.00 H new ATOM 0 HG SER A 34 -7.458 -11.042 1.117 1.00 0.00 H new ATOM 490 N HIS A 35 -8.789 -9.439 -3.142 1.00 0.00 N ATOM 491 CA HIS A 35 -9.803 -8.424 -3.400 1.00 0.00 C ATOM 492 C HIS A 35 -10.506 -8.682 -4.729 1.00 0.00 C ATOM 493 O HIS A 35 -11.669 -8.323 -4.906 1.00 0.00 O ATOM 494 CB HIS A 35 -9.171 -7.031 -3.406 1.00 0.00 C ATOM 495 CG HIS A 35 -8.398 -6.719 -2.162 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.972 -6.159 -1.040 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.089 -6.893 -1.866 1.00 0.00 C ATOM 498 CE1 HIS A 35 -8.049 -6.000 -0.109 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.897 -6.438 -0.584 1.00 0.00 N ATOM 0 H HIS A 35 -7.920 -9.308 -3.661 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.544 -8.476 -2.602 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.508 -6.945 -4.267 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.956 -6.285 -3.533 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.956 -5.907 -0.944 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.335 -7.312 -2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.209 -5.583 0.874 1.00 0.00 H new ATOM 507 N GLU A 36 -9.790 -9.307 -5.659 1.00 0.00 N ATOM 508 CA GLU A 36 -10.346 -9.611 -6.973 1.00 0.00 C ATOM 509 C GLU A 36 -11.433 -10.678 -6.870 1.00 0.00 C ATOM 510 O GLU A 36 -12.430 -10.634 -7.590 1.00 0.00 O ATOM 511 CB GLU A 36 -9.241 -10.083 -7.921 1.00 0.00 C ATOM 512 CG GLU A 36 -9.033 -11.588 -7.911 1.00 0.00 C ATOM 513 CD GLU A 36 -8.060 -12.049 -8.980 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.361 -11.189 -9.555 1.00 0.00 O ATOM 515 OE2 GLU A 36 -7.998 -13.268 -9.240 1.00 0.00 O ATOM 0 H GLU A 36 -8.826 -9.612 -5.527 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.792 -8.700 -7.371 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.483 -9.765 -8.935 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.306 -9.594 -7.648 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.663 -11.894 -6.932 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.992 -12.085 -8.059 1.00 0.00 H new