USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 294 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 11 CYS SG : rot 85:sc= 0.427 USER MOD Set 1.2: A 14 HIS :FLIP no HE2:sc= -1.83 F(o=-5.2!,f=-0.37) USER MOD Set 1.3: A 30 THR OG1 : rot 180:sc= 0.236 USER MOD Set 1.4: A 31 CYS SG : rot -64:sc= 0.166 USER MOD Set 1.5: A 34 CYS SG : rot 43:sc= 0.639 USER MOD Set 2.1: A 23 CYS SG : rot -158:sc= -0.325! USER MOD Set 2.2: A 26 CYS SG : rot -18:sc= -0.278! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -1.1 K(o=-3.1,f=-3.7) USER MOD Set 2.4: A 43 CYS SG : rot -120:sc= -1.41 USER MOD Single : A 10 MET CE :methyl -154:sc= -0.697 (180deg=-1.52) USER MOD Single : A 12 LYS NZ :NH3+ -119:sc=-0.00399 (180deg=-0.387) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -130:sc= -1.02 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -110:sc= -1.7 (180deg=-4.98!) USER MOD Single : A 35 LYS NZ :NH3+ -114:sc= 1.81 (180deg=-0.09) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N MET A 10 12.194 -2.058 1.081 1.00 0.00 N ATOM 98 CA MET A 10 12.148 -1.239 2.287 1.00 0.00 C ATOM 99 C MET A 10 11.495 0.110 2.004 1.00 0.00 C ATOM 100 O MET A 10 11.624 0.655 0.907 1.00 0.00 O ATOM 101 CB MET A 10 13.559 -1.029 2.841 1.00 0.00 C ATOM 102 CG MET A 10 14.322 -2.324 3.066 1.00 0.00 C ATOM 103 SD MET A 10 15.531 -2.195 4.397 1.00 0.00 S ATOM 104 CE MET A 10 14.559 -2.756 5.793 1.00 0.00 C ATOM 0 HA MET A 10 11.548 -1.765 3.030 1.00 0.00 H new ATOM 0 HB2 MET A 10 14.122 -0.400 2.151 1.00 0.00 H new ATOM 0 HB3 MET A 10 13.493 -0.487 3.784 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.616 -3.122 3.298 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.831 -2.606 2.144 1.00 0.00 H new ATOM 0 HE1 MET A 10 14.957 -2.323 6.711 1.00 0.00 H new ATOM 0 HE2 MET A 10 13.523 -2.443 5.664 1.00 0.00 H new ATOM 0 HE3 MET A 10 14.605 -3.843 5.855 1.00 0.00 H new ATOM 114 N CYS A 11 10.793 0.642 2.998 1.00 0.00 N ATOM 115 CA CYS A 11 10.118 1.927 2.856 1.00 0.00 C ATOM 116 C CYS A 11 11.058 2.972 2.262 1.00 0.00 C ATOM 117 O CYS A 11 12.250 2.999 2.570 1.00 0.00 O ATOM 118 CB CYS A 11 9.597 2.406 4.213 1.00 0.00 C ATOM 119 SG CYS A 11 8.657 3.964 4.140 1.00 0.00 S ATOM 0 H CYS A 11 10.676 0.203 3.911 1.00 0.00 H new ATOM 0 HA CYS A 11 9.275 1.794 2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.962 1.630 4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.442 2.535 4.890 1.00 0.00 H new ATOM 0 HG CYS A 11 7.416 3.709 3.850 1.00 0.00 H new ATOM 124 N LYS A 12 10.513 3.833 1.409 1.00 0.00 N ATOM 125 CA LYS A 12 11.300 4.882 0.772 1.00 0.00 C ATOM 126 C LYS A 12 11.545 6.039 1.735 1.00 0.00 C ATOM 127 O LYS A 12 12.678 6.490 1.902 1.00 0.00 O ATOM 128 CB LYS A 12 10.588 5.391 -0.483 1.00 0.00 C ATOM 129 CG LYS A 12 9.189 5.919 -0.218 1.00 0.00 C ATOM 130 CD LYS A 12 8.284 5.734 -1.424 1.00 0.00 C ATOM 131 CE LYS A 12 8.533 6.803 -2.477 1.00 0.00 C ATOM 132 NZ LYS A 12 9.651 6.434 -3.389 1.00 0.00 N ATOM 0 H LYS A 12 9.528 3.825 1.143 1.00 0.00 H new ATOM 0 HA LYS A 12 12.263 4.458 0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.186 6.183 -0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.530 4.582 -1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.761 5.403 0.641 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.241 6.977 0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.451 4.748 -1.858 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.242 5.770 -1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.625 6.957 -3.060 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.762 7.749 -1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.408 7.143 -3.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.023 5.500 -3.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.303 6.401 -4.369 1.00 0.00 H new ATOM 146 N GLU A 13 10.476 6.514 2.367 1.00 0.00 N ATOM 147 CA GLU A 13 10.577 7.618 3.313 1.00 0.00 C ATOM 148 C GLU A 13 11.555 7.285 4.436 1.00 0.00 C ATOM 149 O GLU A 13 12.519 8.015 4.671 1.00 0.00 O ATOM 150 CB GLU A 13 9.202 7.943 3.901 1.00 0.00 C ATOM 151 CG GLU A 13 8.396 8.920 3.061 1.00 0.00 C ATOM 152 CD GLU A 13 8.766 10.365 3.332 1.00 0.00 C ATOM 153 OE1 GLU A 13 9.019 10.702 4.508 1.00 0.00 O ATOM 154 OE2 GLU A 13 8.803 11.160 2.370 1.00 0.00 O ATOM 0 H GLU A 13 9.531 6.151 2.241 1.00 0.00 H new ATOM 0 HA GLU A 13 10.950 8.490 2.775 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.636 7.018 4.011 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.332 8.358 4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.553 8.701 2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.334 8.777 3.262 1.00 0.00 H new ATOM 161 N HIS A 14 11.301 6.178 5.125 1.00 0.00 N ATOM 162 CA HIS A 14 12.160 5.747 6.223 1.00 0.00 C ATOM 163 C HIS A 14 13.544 5.360 5.711 1.00 0.00 C ATOM 164 O HIS A 14 13.852 5.538 4.533 1.00 0.00 O ATOM 165 CB HIS A 14 11.527 4.566 6.960 1.00 0.00 C ATOM 166 CG HIS A 14 10.388 4.956 7.850 1.00 0.00 C ATOM 167 ND1 HIS A 14 10.097 4.600 9.124 1.00 0.00 N flip ATOM 168 CD2 HIS A 14 9.382 5.812 7.454 1.00 0.00 C flip ATOM 169 CE1 HIS A 14 8.934 5.242 9.470 1.00 0.00 C flip ATOM 170 NE2 HIS A 14 8.523 5.967 8.446 1.00 0.00 N flip ATOM 0 H HIS A 14 10.508 5.563 4.943 1.00 0.00 H new ATOM 0 HA HIS A 14 12.269 6.582 6.916 1.00 0.00 H new ATOM 0 HB2 HIS A 14 11.173 3.839 6.229 1.00 0.00 H new ATOM 0 HB3 HIS A 14 12.291 4.070 7.558 1.00 0.00 H new ATOM 0 HD1 HIS A 14 10.641 3.972 9.716 1.00 0.00 H new ATOM 0 HD2 HIS A 14 9.308 6.282 6.485 1.00 0.00 H new ATOM 0 HE1 HIS A 14 8.436 5.166 10.425 1.00 0.00 H new ATOM 178 N GLU A 15 14.374 4.831 6.605 1.00 0.00 N ATOM 179 CA GLU A 15 15.725 4.421 6.242 1.00 0.00 C ATOM 180 C GLU A 15 16.059 3.058 6.840 1.00 0.00 C ATOM 181 O GLU A 15 16.381 2.949 8.024 1.00 0.00 O ATOM 182 CB GLU A 15 16.742 5.461 6.718 1.00 0.00 C ATOM 183 CG GLU A 15 16.908 6.631 5.762 1.00 0.00 C ATOM 184 CD GLU A 15 18.211 7.377 5.974 1.00 0.00 C ATOM 185 OE1 GLU A 15 18.334 8.078 7.000 1.00 0.00 O ATOM 186 OE2 GLU A 15 19.108 7.259 5.113 1.00 0.00 O ATOM 0 H GLU A 15 14.135 4.677 7.584 1.00 0.00 H new ATOM 0 HA GLU A 15 15.774 4.344 5.156 1.00 0.00 H new ATOM 0 HB2 GLU A 15 16.433 5.840 7.692 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.708 4.976 6.856 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.866 6.266 4.736 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.074 7.321 5.890 1.00 0.00 H new ATOM 193 N ASP A 16 15.979 2.020 6.014 1.00 0.00 N ATOM 194 CA ASP A 16 16.273 0.663 6.460 1.00 0.00 C ATOM 195 C ASP A 16 15.273 0.211 7.520 1.00 0.00 C ATOM 196 O ASP A 16 15.658 -0.194 8.616 1.00 0.00 O ATOM 197 CB ASP A 16 17.695 0.583 7.016 1.00 0.00 C ATOM 198 CG ASP A 16 18.728 0.345 5.931 1.00 0.00 C ATOM 199 OD1 ASP A 16 18.507 0.803 4.790 1.00 0.00 O ATOM 200 OD2 ASP A 16 19.757 -0.299 6.224 1.00 0.00 O ATOM 0 H ASP A 16 15.713 2.093 5.032 1.00 0.00 H new ATOM 0 HA ASP A 16 16.190 -0.002 5.600 1.00 0.00 H new ATOM 0 HB2 ASP A 16 17.930 1.509 7.540 1.00 0.00 H new ATOM 0 HB3 ASP A 16 17.751 -0.221 7.749 1.00 0.00 H new ATOM 205 N GLU A 17 13.989 0.284 7.184 1.00 0.00 N ATOM 206 CA GLU A 17 12.934 -0.116 8.109 1.00 0.00 C ATOM 207 C GLU A 17 12.003 -1.138 7.463 1.00 0.00 C ATOM 208 O GLU A 17 11.233 -0.811 6.560 1.00 0.00 O ATOM 209 CB GLU A 17 12.132 1.105 8.562 1.00 0.00 C ATOM 210 CG GLU A 17 11.205 0.825 9.733 1.00 0.00 C ATOM 211 CD GLU A 17 9.963 1.694 9.715 1.00 0.00 C ATOM 212 OE1 GLU A 17 9.326 1.794 8.646 1.00 0.00 O ATOM 213 OE2 GLU A 17 9.628 2.273 10.769 1.00 0.00 O ATOM 0 H GLU A 17 13.654 0.616 6.280 1.00 0.00 H new ATOM 0 HA GLU A 17 13.404 -0.576 8.978 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.823 1.901 8.839 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.542 1.473 7.723 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.910 -0.224 9.715 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.745 0.988 10.666 1.00 0.00 H new ATOM 220 N LYS A 18 12.081 -2.379 7.931 1.00 0.00 N ATOM 221 CA LYS A 18 11.246 -3.451 7.402 1.00 0.00 C ATOM 222 C LYS A 18 9.799 -2.991 7.253 1.00 0.00 C ATOM 223 O LYS A 18 9.293 -2.227 8.076 1.00 0.00 O ATOM 224 CB LYS A 18 11.311 -4.676 8.317 1.00 0.00 C ATOM 225 CG LYS A 18 12.653 -5.386 8.288 1.00 0.00 C ATOM 226 CD LYS A 18 12.780 -6.290 7.073 1.00 0.00 C ATOM 227 CE LYS A 18 14.140 -6.969 7.023 1.00 0.00 C ATOM 228 NZ LYS A 18 14.334 -7.729 5.757 1.00 0.00 N ATOM 0 H LYS A 18 12.715 -2.668 8.676 1.00 0.00 H new ATOM 0 HA LYS A 18 11.627 -3.721 6.417 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.095 -4.367 9.340 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.531 -5.379 8.025 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.456 -4.649 8.279 1.00 0.00 H new ATOM 0 HG3 LYS A 18 12.773 -5.977 9.196 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.995 -7.046 7.097 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.631 -5.705 6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.924 -6.218 7.120 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.240 -7.646 7.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.273 -8.177 5.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.601 -8.462 5.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.264 -7.079 4.948 1.00 0.00 H new ATOM 242 N ILE A 19 9.140 -3.461 6.199 1.00 0.00 N ATOM 243 CA ILE A 19 7.751 -3.099 5.945 1.00 0.00 C ATOM 244 C ILE A 19 6.805 -3.872 6.858 1.00 0.00 C ATOM 245 O ILE A 19 6.891 -5.095 6.964 1.00 0.00 O ATOM 246 CB ILE A 19 7.360 -3.362 4.479 1.00 0.00 C ATOM 247 CG1 ILE A 19 8.251 -2.550 3.537 1.00 0.00 C ATOM 248 CG2 ILE A 19 5.894 -3.024 4.253 1.00 0.00 C ATOM 249 CD1 ILE A 19 8.231 -1.064 3.819 1.00 0.00 C ATOM 0 H ILE A 19 9.545 -4.093 5.508 1.00 0.00 H new ATOM 0 HA ILE A 19 7.660 -2.033 6.151 1.00 0.00 H new ATOM 0 HB ILE A 19 7.506 -4.421 4.264 1.00 0.00 H new ATOM 0 HG12 ILE A 19 9.276 -2.913 3.616 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.931 -2.721 2.509 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.633 -3.215 3.212 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.274 -3.642 4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.724 -1.972 4.483 1.00 0.00 H new ATOM 0 HD11 ILE A 19 8.885 -0.551 3.114 1.00 0.00 H new ATOM 0 HD12 ILE A 19 7.214 -0.687 3.712 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.580 -0.882 4.835 1.00 0.00 H new ATOM 261 N ASN A 20 5.903 -3.151 7.515 1.00 0.00 N ATOM 262 CA ASN A 20 4.940 -3.769 8.418 1.00 0.00 C ATOM 263 C ASN A 20 3.644 -4.103 7.686 1.00 0.00 C ATOM 264 O ASN A 20 3.035 -5.147 7.925 1.00 0.00 O ATOM 265 CB ASN A 20 4.647 -2.840 9.598 1.00 0.00 C ATOM 266 CG ASN A 20 5.620 -3.037 10.745 1.00 0.00 C ATOM 267 OD1 ASN A 20 6.823 -3.191 10.533 1.00 0.00 O ATOM 268 ND2 ASN A 20 5.102 -3.035 11.967 1.00 0.00 N ATOM 0 H ASN A 20 5.819 -2.137 7.439 1.00 0.00 H new ATOM 0 HA ASN A 20 5.374 -4.696 8.793 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.692 -1.804 9.261 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.631 -3.016 9.952 1.00 0.00 H new ATOM 0 HD21 ASN A 20 5.707 -3.165 12.778 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.099 -2.904 12.095 1.00 0.00 H new ATOM 275 N ILE A 21 3.228 -3.211 6.794 1.00 0.00 N ATOM 276 CA ILE A 21 2.005 -3.412 6.025 1.00 0.00 C ATOM 277 C ILE A 21 2.220 -3.078 4.553 1.00 0.00 C ATOM 278 O ILE A 21 3.290 -2.611 4.161 1.00 0.00 O ATOM 279 CB ILE A 21 0.849 -2.553 6.572 1.00 0.00 C ATOM 280 CG1 ILE A 21 1.331 -1.127 6.848 1.00 0.00 C ATOM 281 CG2 ILE A 21 0.276 -3.179 7.834 1.00 0.00 C ATOM 282 CD1 ILE A 21 0.214 -0.170 7.201 1.00 0.00 C ATOM 0 H ILE A 21 3.719 -2.342 6.585 1.00 0.00 H new ATOM 0 HA ILE A 21 1.741 -4.465 6.121 1.00 0.00 H new ATOM 0 HB ILE A 21 0.060 -2.510 5.821 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.053 -1.148 7.665 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.855 -0.753 5.969 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.540 -2.561 8.209 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.100 -4.177 7.607 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.056 -3.249 8.592 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.628 0.821 7.384 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.497 -0.120 6.376 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.296 -0.521 8.098 1.00 0.00 H new ATOM 294 N TYR A 22 1.196 -3.319 3.742 1.00 0.00 N ATOM 295 CA TYR A 22 1.273 -3.044 2.312 1.00 0.00 C ATOM 296 C TYR A 22 0.165 -2.087 1.881 1.00 0.00 C ATOM 297 O TYR A 22 -1.011 -2.311 2.167 1.00 0.00 O ATOM 298 CB TYR A 22 1.175 -4.346 1.516 1.00 0.00 C ATOM 299 CG TYR A 22 0.860 -4.138 0.052 1.00 0.00 C ATOM 300 CD1 TYR A 22 -0.455 -4.095 -0.397 1.00 0.00 C ATOM 301 CD2 TYR A 22 1.876 -3.986 -0.884 1.00 0.00 C ATOM 302 CE1 TYR A 22 -0.748 -3.906 -1.734 1.00 0.00 C ATOM 303 CE2 TYR A 22 1.592 -3.795 -2.222 1.00 0.00 C ATOM 304 CZ TYR A 22 0.279 -3.756 -2.642 1.00 0.00 C ATOM 305 OH TYR A 22 -0.007 -3.567 -3.975 1.00 0.00 O ATOM 0 H TYR A 22 0.303 -3.704 4.050 1.00 0.00 H new ATOM 0 HA TYR A 22 2.235 -2.573 2.109 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.117 -4.887 1.603 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.404 -4.976 1.959 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.262 -4.211 0.312 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.906 -4.018 -0.559 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.775 -3.876 -2.066 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.394 -3.677 -2.936 1.00 0.00 H new ATOM 0 HH TYR A 22 0.828 -3.478 -4.479 1.00 0.00 H new ATOM 315 N CYS A 23 0.551 -1.020 1.190 1.00 0.00 N ATOM 316 CA CYS A 23 -0.407 -0.027 0.718 1.00 0.00 C ATOM 317 C CYS A 23 -1.063 -0.479 -0.583 1.00 0.00 C ATOM 318 O CYS A 23 -0.454 -1.191 -1.383 1.00 0.00 O ATOM 319 CB CYS A 23 0.285 1.322 0.511 1.00 0.00 C ATOM 320 SG CYS A 23 -0.860 2.730 0.358 1.00 0.00 S ATOM 0 H CYS A 23 1.521 -0.821 0.944 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.182 0.082 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.959 1.505 1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.900 1.269 -0.387 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.265 3.708 -0.258 1.00 0.00 H new ATOM 325 N LEU A 24 -2.307 -0.062 -0.788 1.00 0.00 N ATOM 326 CA LEU A 24 -3.047 -0.424 -1.992 1.00 0.00 C ATOM 327 C LEU A 24 -3.187 0.775 -2.925 1.00 0.00 C ATOM 328 O LEU A 24 -2.714 0.750 -4.062 1.00 0.00 O ATOM 329 CB LEU A 24 -4.430 -0.962 -1.622 1.00 0.00 C ATOM 330 CG LEU A 24 -4.460 -2.342 -0.964 1.00 0.00 C ATOM 331 CD1 LEU A 24 -3.237 -2.538 -0.081 1.00 0.00 C ATOM 332 CD2 LEU A 24 -5.737 -2.520 -0.157 1.00 0.00 C ATOM 0 H LEU A 24 -2.825 0.527 -0.136 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.489 -1.203 -2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.906 -0.250 -0.948 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.037 -1.000 -2.527 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.442 -3.099 -1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.275 -3.525 0.379 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.334 -2.454 -0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.224 -1.775 0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.741 -3.508 0.304 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.786 -1.757 0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.600 -2.423 -0.816 1.00 0.00 H new ATOM 344 N THR A 25 -3.840 1.825 -2.437 1.00 0.00 N ATOM 345 CA THR A 25 -4.042 3.034 -3.226 1.00 0.00 C ATOM 346 C THR A 25 -2.884 3.260 -4.191 1.00 0.00 C ATOM 347 O THR A 25 -3.048 3.165 -5.408 1.00 0.00 O ATOM 348 CB THR A 25 -4.195 4.274 -2.325 1.00 0.00 C ATOM 349 OG1 THR A 25 -5.369 4.148 -1.515 1.00 0.00 O ATOM 350 CG2 THR A 25 -4.283 5.542 -3.161 1.00 0.00 C ATOM 0 H THR A 25 -4.238 1.862 -1.499 1.00 0.00 H new ATOM 0 HA THR A 25 -4.962 2.891 -3.794 1.00 0.00 H new ATOM 0 HB THR A 25 -3.317 4.341 -1.683 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.904 4.966 -1.585 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.391 6.405 -2.503 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.376 5.650 -3.755 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.146 5.481 -3.824 1.00 0.00 H new ATOM 358 N CYS A 26 -1.712 3.560 -3.641 1.00 0.00 N ATOM 359 CA CYS A 26 -0.525 3.801 -4.452 1.00 0.00 C ATOM 360 C CYS A 26 0.096 2.485 -4.911 1.00 0.00 C ATOM 361 O CYS A 26 0.931 2.463 -5.815 1.00 0.00 O ATOM 362 CB CYS A 26 0.502 4.615 -3.663 1.00 0.00 C ATOM 363 SG CYS A 26 0.878 3.938 -2.013 1.00 0.00 S ATOM 0 H CYS A 26 -1.559 3.642 -2.636 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.827 4.367 -5.333 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.425 4.672 -4.240 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.133 5.634 -3.550 1.00 0.00 H new ATOM 0 HG CYS A 26 -0.066 3.119 -1.655 1.00 0.00 H new ATOM 368 N GLU A 27 -0.317 1.390 -4.280 1.00 0.00 N ATOM 369 CA GLU A 27 0.200 0.070 -4.623 1.00 0.00 C ATOM 370 C GLU A 27 1.689 -0.030 -4.306 1.00 0.00 C ATOM 371 O GLU A 27 2.496 -0.383 -5.167 1.00 0.00 O ATOM 372 CB GLU A 27 -0.039 -0.226 -6.105 1.00 0.00 C ATOM 373 CG GLU A 27 -1.353 -0.939 -6.379 1.00 0.00 C ATOM 374 CD GLU A 27 -1.785 -0.829 -7.828 1.00 0.00 C ATOM 375 OE1 GLU A 27 -1.839 0.305 -8.347 1.00 0.00 O ATOM 376 OE2 GLU A 27 -2.069 -1.878 -8.443 1.00 0.00 O ATOM 0 H GLU A 27 -1.007 1.391 -3.529 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.332 -0.668 -4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.021 0.711 -6.662 1.00 0.00 H new ATOM 0 HB3 GLU A 27 0.782 -0.837 -6.482 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.254 -1.991 -6.112 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.130 -0.520 -5.739 1.00 0.00 H new ATOM 383 N VAL A 28 2.047 0.283 -3.065 1.00 0.00 N ATOM 384 CA VAL A 28 3.439 0.228 -2.634 1.00 0.00 C ATOM 385 C VAL A 28 3.547 -0.227 -1.183 1.00 0.00 C ATOM 386 O VAL A 28 2.909 0.323 -0.285 1.00 0.00 O ATOM 387 CB VAL A 28 4.127 1.598 -2.783 1.00 0.00 C ATOM 388 CG1 VAL A 28 3.584 2.340 -3.995 1.00 0.00 C ATOM 389 CG2 VAL A 28 3.949 2.424 -1.518 1.00 0.00 C ATOM 0 H VAL A 28 1.392 0.577 -2.340 1.00 0.00 H new ATOM 0 HA VAL A 28 3.941 -0.495 -3.277 1.00 0.00 H new ATOM 0 HB VAL A 28 5.194 1.434 -2.936 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.082 3.306 -4.084 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.769 1.752 -4.894 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.512 2.494 -3.877 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.441 3.389 -1.641 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.886 2.580 -1.332 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.392 1.896 -0.673 1.00 0.00 H new ATOM 399 N PRO A 29 4.374 -1.256 -0.946 1.00 0.00 N ATOM 400 CA PRO A 29 4.586 -1.808 0.396 1.00 0.00 C ATOM 401 C PRO A 29 5.357 -0.852 1.300 1.00 0.00 C ATOM 402 O PRO A 29 6.574 -0.970 1.452 1.00 0.00 O ATOM 403 CB PRO A 29 5.405 -3.074 0.133 1.00 0.00 C ATOM 404 CG PRO A 29 6.101 -2.813 -1.159 1.00 0.00 C ATOM 405 CD PRO A 29 5.165 -1.960 -1.969 1.00 0.00 C ATOM 0 HA PRO A 29 3.645 -1.993 0.915 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.118 -3.258 0.937 1.00 0.00 H new ATOM 0 HB3 PRO A 29 4.764 -3.953 0.067 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.050 -2.303 -0.995 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.326 -3.746 -1.677 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.707 -1.263 -2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.533 -2.564 -2.621 1.00 0.00 H new ATOM 413 N THR A 30 4.643 0.094 1.900 1.00 0.00 N ATOM 414 CA THR A 30 5.260 1.071 2.789 1.00 0.00 C ATOM 415 C THR A 30 4.952 0.757 4.248 1.00 0.00 C ATOM 416 O THR A 30 3.932 0.142 4.560 1.00 0.00 O ATOM 417 CB THR A 30 4.783 2.500 2.471 1.00 0.00 C ATOM 418 OG1 THR A 30 5.370 3.428 3.390 1.00 0.00 O ATOM 419 CG2 THR A 30 3.266 2.594 2.548 1.00 0.00 C ATOM 0 H THR A 30 3.635 0.205 1.787 1.00 0.00 H new ATOM 0 HA THR A 30 6.336 1.011 2.627 1.00 0.00 H new ATOM 0 HB THR A 30 5.096 2.746 1.456 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.063 4.335 3.180 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.953 3.613 2.320 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.822 1.907 1.827 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.936 2.329 3.552 1.00 0.00 H new ATOM 427 N CYS A 31 5.840 1.183 5.140 1.00 0.00 N ATOM 428 CA CYS A 31 5.664 0.947 6.568 1.00 0.00 C ATOM 429 C CYS A 31 4.303 1.453 7.039 1.00 0.00 C ATOM 430 O CYS A 31 3.492 1.919 6.239 1.00 0.00 O ATOM 431 CB CYS A 31 6.778 1.635 7.361 1.00 0.00 C ATOM 432 SG CYS A 31 6.568 3.437 7.528 1.00 0.00 S ATOM 0 H CYS A 31 6.689 1.694 4.899 1.00 0.00 H new ATOM 0 HA CYS A 31 5.713 -0.128 6.742 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.828 1.192 8.356 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.733 1.435 6.874 1.00 0.00 H new ATOM 0 HG CYS A 31 6.623 3.991 6.353 1.00 0.00 H new ATOM 437 N SER A 32 4.061 1.356 8.342 1.00 0.00 N ATOM 438 CA SER A 32 2.798 1.800 8.919 1.00 0.00 C ATOM 439 C SER A 32 2.930 3.204 9.502 1.00 0.00 C ATOM 440 O SER A 32 2.004 4.010 9.423 1.00 0.00 O ATOM 441 CB SER A 32 2.339 0.826 10.006 1.00 0.00 C ATOM 442 OG SER A 32 1.042 1.155 10.472 1.00 0.00 O ATOM 0 H SER A 32 4.723 0.974 9.018 1.00 0.00 H new ATOM 0 HA SER A 32 2.053 1.824 8.124 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.340 -0.190 9.612 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.043 0.846 10.838 1.00 0.00 H new ATOM 0 HG SER A 32 0.772 0.517 11.165 1.00 0.00 H new ATOM 448 N MET A 33 4.089 3.487 10.088 1.00 0.00 N ATOM 449 CA MET A 33 4.344 4.794 10.684 1.00 0.00 C ATOM 450 C MET A 33 4.007 5.913 9.705 1.00 0.00 C ATOM 451 O MET A 33 3.618 7.009 10.109 1.00 0.00 O ATOM 452 CB MET A 33 5.807 4.903 11.118 1.00 0.00 C ATOM 453 CG MET A 33 6.275 3.738 11.974 1.00 0.00 C ATOM 454 SD MET A 33 5.151 3.382 13.339 1.00 0.00 S ATOM 455 CE MET A 33 4.363 1.886 12.746 1.00 0.00 C ATOM 0 H MET A 33 4.866 2.830 10.163 1.00 0.00 H new ATOM 0 HA MET A 33 3.704 4.898 11.560 1.00 0.00 H new ATOM 0 HB2 MET A 33 6.437 4.967 10.231 1.00 0.00 H new ATOM 0 HB3 MET A 33 5.944 5.830 11.674 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.374 2.850 11.349 1.00 0.00 H new ATOM 0 HG3 MET A 33 7.265 3.960 12.372 1.00 0.00 H new ATOM 0 HE1 MET A 33 3.324 2.098 12.492 1.00 0.00 H new ATOM 0 HE2 MET A 33 4.886 1.526 11.860 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.398 1.123 13.524 1.00 0.00 H new ATOM 465 N CYS A 34 4.158 5.631 8.415 1.00 0.00 N ATOM 466 CA CYS A 34 3.871 6.613 7.377 1.00 0.00 C ATOM 467 C CYS A 34 2.371 6.704 7.114 1.00 0.00 C ATOM 468 O CYS A 34 1.827 7.792 6.921 1.00 0.00 O ATOM 469 CB CYS A 34 4.606 6.251 6.085 1.00 0.00 C ATOM 470 SG CYS A 34 6.392 6.608 6.120 1.00 0.00 S ATOM 0 H CYS A 34 4.478 4.729 8.064 1.00 0.00 H new ATOM 0 HA CYS A 34 4.220 7.585 7.725 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.463 5.189 5.883 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.153 6.797 5.257 1.00 0.00 H new ATOM 0 HG CYS A 34 6.884 6.249 7.269 1.00 0.00 H new ATOM 475 N LYS A 35 1.706 5.553 7.109 1.00 0.00 N ATOM 476 CA LYS A 35 0.269 5.501 6.872 1.00 0.00 C ATOM 477 C LYS A 35 -0.494 6.202 7.991 1.00 0.00 C ATOM 478 O LYS A 35 -1.362 7.037 7.737 1.00 0.00 O ATOM 479 CB LYS A 35 -0.197 4.047 6.756 1.00 0.00 C ATOM 480 CG LYS A 35 -1.707 3.897 6.683 1.00 0.00 C ATOM 481 CD LYS A 35 -2.231 4.213 5.292 1.00 0.00 C ATOM 482 CE LYS A 35 -3.706 4.586 5.324 1.00 0.00 C ATOM 483 NZ LYS A 35 -3.904 6.047 5.533 1.00 0.00 N ATOM 0 H LYS A 35 2.140 4.644 7.267 1.00 0.00 H new ATOM 0 HA LYS A 35 0.062 6.019 5.936 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.248 3.602 5.866 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.175 3.485 7.613 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.986 2.879 6.956 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.175 4.561 7.409 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.656 5.034 4.863 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.087 3.349 4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.177 4.286 4.388 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.203 4.034 6.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.359 6.207 6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.982 6.529 5.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.510 6.427 4.778 1.00 0.00 H new ATOM 497 N VAL A 36 -0.162 5.860 9.232 1.00 0.00 N ATOM 498 CA VAL A 36 -0.814 6.459 10.391 1.00 0.00 C ATOM 499 C VAL A 36 -0.210 7.820 10.718 1.00 0.00 C ATOM 500 O VAL A 36 -0.904 8.723 11.186 1.00 0.00 O ATOM 501 CB VAL A 36 -0.704 5.549 11.629 1.00 0.00 C ATOM 502 CG1 VAL A 36 -1.480 4.259 11.415 1.00 0.00 C ATOM 503 CG2 VAL A 36 0.755 5.257 11.947 1.00 0.00 C ATOM 0 H VAL A 36 0.555 5.171 9.461 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.866 6.584 10.134 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.141 6.070 12.481 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.390 3.629 12.300 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.530 4.491 11.240 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.076 3.730 10.551 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.814 4.613 12.824 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.219 4.757 11.097 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.278 6.192 12.147 1.00 0.00 H new ATOM 513 N PHE A 37 1.088 7.961 10.468 1.00 0.00 N ATOM 514 CA PHE A 37 1.786 9.213 10.737 1.00 0.00 C ATOM 515 C PHE A 37 2.688 9.594 9.566 1.00 0.00 C ATOM 516 O PHE A 37 3.904 9.700 9.714 1.00 0.00 O ATOM 517 CB PHE A 37 2.616 9.094 12.017 1.00 0.00 C ATOM 518 CG PHE A 37 1.932 8.316 13.105 1.00 0.00 C ATOM 519 CD1 PHE A 37 0.737 8.762 13.646 1.00 0.00 C ATOM 520 CD2 PHE A 37 2.484 7.140 13.585 1.00 0.00 C ATOM 521 CE1 PHE A 37 0.106 8.049 14.648 1.00 0.00 C ATOM 522 CE2 PHE A 37 1.857 6.422 14.587 1.00 0.00 C ATOM 523 CZ PHE A 37 0.666 6.877 15.118 1.00 0.00 C ATOM 0 H PHE A 37 1.677 7.224 10.080 1.00 0.00 H new ATOM 0 HA PHE A 37 1.039 9.996 10.868 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.566 8.615 11.781 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.846 10.094 12.386 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.294 9.677 13.281 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.415 6.780 13.172 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.824 8.408 15.063 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.298 5.507 14.954 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.173 6.317 15.899 1.00 0.00 H new ATOM 533 N GLY A 38 2.080 9.799 8.401 1.00 0.00 N ATOM 534 CA GLY A 38 2.842 10.166 7.222 1.00 0.00 C ATOM 535 C GLY A 38 1.958 10.642 6.086 1.00 0.00 C ATOM 536 O GLY A 38 0.745 10.776 6.249 1.00 0.00 O ATOM 0 H GLY A 38 1.074 9.717 8.253 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.550 10.953 7.481 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.426 9.308 6.889 1.00 0.00 H new ATOM 540 N ILE A 39 2.567 10.901 4.934 1.00 0.00 N ATOM 541 CA ILE A 39 1.827 11.366 3.767 1.00 0.00 C ATOM 542 C ILE A 39 0.771 10.350 3.345 1.00 0.00 C ATOM 543 O ILE A 39 -0.253 10.708 2.761 1.00 0.00 O ATOM 544 CB ILE A 39 2.766 11.637 2.576 1.00 0.00 C ATOM 545 CG1 ILE A 39 3.510 10.359 2.184 1.00 0.00 C ATOM 546 CG2 ILE A 39 3.750 12.745 2.920 1.00 0.00 C ATOM 547 CD1 ILE A 39 2.762 9.508 1.181 1.00 0.00 C ATOM 0 H ILE A 39 3.570 10.797 4.784 1.00 0.00 H new ATOM 0 HA ILE A 39 1.338 12.297 4.054 1.00 0.00 H new ATOM 0 HB ILE A 39 2.166 11.961 1.725 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.481 10.627 1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.699 9.768 3.081 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.407 12.925 2.069 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.203 13.658 3.156 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.347 12.447 3.782 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.348 8.619 0.949 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.801 9.210 1.601 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.597 10.081 0.269 1.00 0.00 H new ATOM 559 N HIS A 40 1.025 9.081 3.647 1.00 0.00 N ATOM 560 CA HIS A 40 0.094 8.012 3.302 1.00 0.00 C ATOM 561 C HIS A 40 -1.168 8.094 4.155 1.00 0.00 C ATOM 562 O HIS A 40 -1.424 7.225 4.988 1.00 0.00 O ATOM 563 CB HIS A 40 0.760 6.648 3.485 1.00 0.00 C ATOM 564 CG HIS A 40 1.807 6.349 2.456 1.00 0.00 C ATOM 565 ND1 HIS A 40 1.512 5.849 1.206 1.00 0.00 N ATOM 566 CD2 HIS A 40 3.153 6.485 2.498 1.00 0.00 C ATOM 567 CE1 HIS A 40 2.631 5.688 0.523 1.00 0.00 C ATOM 568 NE2 HIS A 40 3.642 6.067 1.284 1.00 0.00 N ATOM 0 H HIS A 40 1.867 8.768 4.130 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.188 8.133 2.256 1.00 0.00 H new ATOM 0 HB2 HIS A 40 1.213 6.604 4.475 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.005 5.872 3.449 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.734 6.853 3.330 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.707 5.311 -0.486 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.626 6.052 1.014 1.00 0.00 H new ATOM 576 N LYS A 41 -1.954 9.144 3.941 1.00 0.00 N ATOM 577 CA LYS A 41 -3.190 9.340 4.689 1.00 0.00 C ATOM 578 C LYS A 41 -4.401 8.935 3.855 1.00 0.00 C ATOM 579 O LYS A 41 -5.262 8.188 4.317 1.00 0.00 O ATOM 580 CB LYS A 41 -3.321 10.802 5.122 1.00 0.00 C ATOM 581 CG LYS A 41 -2.203 11.268 6.039 1.00 0.00 C ATOM 582 CD LYS A 41 -2.600 12.512 6.815 1.00 0.00 C ATOM 583 CE LYS A 41 -1.380 13.284 7.294 1.00 0.00 C ATOM 584 NZ LYS A 41 -1.746 14.625 7.827 1.00 0.00 N ATOM 0 H LYS A 41 -1.757 9.873 3.255 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.154 8.707 5.575 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.339 11.435 4.235 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -4.276 10.938 5.630 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.946 10.470 6.736 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.310 11.476 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.214 13.155 6.184 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.211 12.228 7.672 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.870 12.712 8.069 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.677 13.401 6.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.887 15.119 8.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.210 15.180 7.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.397 14.513 8.631 1.00 0.00 H new ATOM 598 N ALA A 42 -4.459 9.432 2.624 1.00 0.00 N ATOM 599 CA ALA A 42 -5.563 9.119 1.725 1.00 0.00 C ATOM 600 C ALA A 42 -5.345 7.776 1.036 1.00 0.00 C ATOM 601 O ALA A 42 -5.731 7.590 -0.118 1.00 0.00 O ATOM 602 CB ALA A 42 -5.732 10.224 0.692 1.00 0.00 C ATOM 0 H ALA A 42 -3.754 10.053 2.226 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.475 9.050 2.318 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.560 9.977 0.027 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.942 11.166 1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.816 10.321 0.110 1.00 0.00 H new ATOM 608 N CYS A 43 -4.723 6.844 1.750 1.00 0.00 N ATOM 609 CA CYS A 43 -4.452 5.518 1.207 1.00 0.00 C ATOM 610 C CYS A 43 -5.151 4.440 2.030 1.00 0.00 C ATOM 611 O CYS A 43 -5.803 4.735 3.030 1.00 0.00 O ATOM 612 CB CYS A 43 -2.945 5.255 1.175 1.00 0.00 C ATOM 613 SG CYS A 43 -2.078 6.065 -0.207 1.00 0.00 S ATOM 0 H CYS A 43 -4.397 6.982 2.707 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.841 5.483 0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.508 5.595 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.776 4.180 1.116 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.502 5.164 -0.946 1.00 0.00 H new ATOM 618 N GLU A 44 -5.007 3.190 1.601 1.00 0.00 N ATOM 619 CA GLU A 44 -5.625 2.068 2.299 1.00 0.00 C ATOM 620 C GLU A 44 -4.690 0.863 2.326 1.00 0.00 C ATOM 621 O GLU A 44 -4.513 0.177 1.319 1.00 0.00 O ATOM 622 CB GLU A 44 -6.947 1.687 1.628 1.00 0.00 C ATOM 623 CG GLU A 44 -6.786 1.203 0.197 1.00 0.00 C ATOM 624 CD GLU A 44 -8.084 1.251 -0.585 1.00 0.00 C ATOM 625 OE1 GLU A 44 -8.846 2.225 -0.411 1.00 0.00 O ATOM 626 OE2 GLU A 44 -8.337 0.315 -1.371 1.00 0.00 O ATOM 0 H GLU A 44 -4.469 2.929 0.775 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.822 2.376 3.326 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.431 0.906 2.215 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.612 2.551 1.638 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.039 1.816 -0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.408 0.181 0.204 1.00 0.00 H new ATOM 633 N VAL A 45 -4.092 0.611 3.486 1.00 0.00 N ATOM 634 CA VAL A 45 -3.175 -0.511 3.646 1.00 0.00 C ATOM 635 C VAL A 45 -3.924 -1.783 4.030 1.00 0.00 C ATOM 636 O VAL A 45 -5.025 -1.726 4.577 1.00 0.00 O ATOM 637 CB VAL A 45 -2.107 -0.215 4.716 1.00 0.00 C ATOM 638 CG1 VAL A 45 -1.240 0.961 4.294 1.00 0.00 C ATOM 639 CG2 VAL A 45 -2.763 0.050 6.063 1.00 0.00 C ATOM 0 H VAL A 45 -4.226 1.169 4.329 1.00 0.00 H new ATOM 0 HA VAL A 45 -2.684 -0.658 2.684 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.465 -1.090 4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.491 1.155 5.062 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.742 0.727 3.353 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.864 1.845 4.164 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.994 0.257 6.808 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.429 0.909 5.981 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.336 -0.826 6.367 1.00 0.00 H new ATOM 649 N ALA A 46 -3.320 -2.930 3.738 1.00 0.00 N ATOM 650 CA ALA A 46 -3.928 -4.216 4.054 1.00 0.00 C ATOM 651 C ALA A 46 -2.878 -5.223 4.509 1.00 0.00 C ATOM 652 O ALA A 46 -1.683 -5.068 4.254 1.00 0.00 O ATOM 653 CB ALA A 46 -4.689 -4.750 2.850 1.00 0.00 C ATOM 0 H ALA A 46 -2.410 -2.995 3.283 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.629 -4.067 4.875 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.138 -5.711 3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.472 -4.045 2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.003 -4.877 2.013 1.00 0.00 H new ATOM 659 N PRO A 47 -3.330 -6.281 5.198 1.00 0.00 N ATOM 660 CA PRO A 47 -2.445 -7.335 5.703 1.00 0.00 C ATOM 661 C PRO A 47 -1.864 -8.190 4.582 1.00 0.00 C ATOM 662 O PRO A 47 -2.560 -9.021 3.997 1.00 0.00 O ATOM 663 CB PRO A 47 -3.363 -8.173 6.594 1.00 0.00 C ATOM 664 CG PRO A 47 -4.731 -7.943 6.051 1.00 0.00 C ATOM 665 CD PRO A 47 -4.741 -6.530 5.538 1.00 0.00 C ATOM 0 HA PRO A 47 -1.580 -6.926 6.225 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.095 -9.229 6.557 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.294 -7.863 7.637 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.958 -8.650 5.253 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.486 -8.083 6.824 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.389 -6.423 4.668 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.102 -5.831 6.292 1.00 0.00 H new ATOM 673 N LEU A 48 -0.586 -7.983 4.287 1.00 0.00 N ATOM 674 CA LEU A 48 0.089 -8.736 3.236 1.00 0.00 C ATOM 675 C LEU A 48 -0.408 -10.177 3.194 1.00 0.00 C ATOM 676 O LEU A 48 -0.453 -10.797 2.131 1.00 0.00 O ATOM 677 CB LEU A 48 1.603 -8.713 3.456 1.00 0.00 C ATOM 678 CG LEU A 48 2.380 -7.657 2.668 1.00 0.00 C ATOM 679 CD1 LEU A 48 2.610 -6.418 3.519 1.00 0.00 C ATOM 680 CD2 LEU A 48 3.704 -8.225 2.179 1.00 0.00 C ATOM 0 H LEU A 48 0.004 -7.299 4.761 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.140 -8.264 2.281 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.793 -8.558 4.518 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.002 -9.695 3.201 1.00 0.00 H new ATOM 0 HG LEU A 48 1.788 -7.370 1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.164 -5.678 2.942 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.649 -5.999 3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.182 -6.688 4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.244 -7.460 1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.302 -8.540 3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.516 -9.082 1.532 1.00 0.00 H new