USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 328 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 Single : A 12 ASN : amide:sc= -7.85! C(o=-7.9!,f=-22!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.0232 X(o=-0.023,f=-0.084) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.522 K(o=-0.52,f=-1.2) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -1.68 X(o=-1.7,f=-1.8!) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= 0.0783 (180deg=0.0436) USER MOD Single : A 35 SER OG : rot -61:sc= 1.19 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 147:sc= -1.91! USER MOD Single : A 49 CYS SG : rot 46:sc= 0.561 USER MOD Single : A 50 GLN : amide:sc= -0.174 X(o=-0.17,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -133:sc= -2.57 (180deg=-4.11!) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 1.880 -7.915 -4.796 1.00 0.00 N ATOM 116 CA TRP A 11 2.589 -9.025 -5.410 1.00 0.00 C ATOM 117 C TRP A 11 2.225 -9.054 -6.896 1.00 0.00 C ATOM 118 O TRP A 11 1.484 -8.196 -7.374 1.00 0.00 O ATOM 119 CB TRP A 11 2.277 -10.340 -4.692 1.00 0.00 C ATOM 120 CG TRP A 11 2.807 -10.407 -3.258 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.291 -9.407 -2.510 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.886 -11.583 -2.426 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.676 -9.850 -1.261 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.422 -11.215 -1.208 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.518 -12.913 -2.692 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.637 -12.119 -0.161 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.740 -13.805 -1.636 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.278 -13.450 -0.404 1.00 0.00 C ATOM 0 HA TRP A 11 3.667 -8.892 -5.318 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.197 -10.486 -4.676 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.702 -11.164 -5.264 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.370 -8.383 -2.843 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.074 -9.280 -0.514 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.097 -13.223 -3.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.057 -11.806 0.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.475 -14.841 -1.789 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.418 -14.198 0.362 1.00 0.00 H new ATOM 139 N ASN A 12 2.761 -10.051 -7.585 1.00 0.00 N ATOM 140 CA ASN A 12 2.502 -10.203 -9.006 1.00 0.00 C ATOM 141 C ASN A 12 1.781 -11.530 -9.249 1.00 0.00 C ATOM 142 O ASN A 12 1.798 -12.415 -8.396 1.00 0.00 O ATOM 143 CB ASN A 12 3.806 -10.220 -9.805 1.00 0.00 C ATOM 144 CG ASN A 12 4.809 -11.202 -9.197 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.454 -12.236 -8.656 1.00 0.00 O ATOM 146 ND2 ASN A 12 6.078 -10.823 -9.316 1.00 0.00 N ATOM 0 H ASN A 12 3.374 -10.762 -7.185 1.00 0.00 H new ATOM 0 HA ASN A 12 1.892 -9.360 -9.330 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.600 -10.499 -10.838 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.238 -9.219 -9.825 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.823 -11.411 -8.942 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.306 -9.944 -9.781 1.00 0.00 H new ATOM 153 N GLU A 13 1.165 -11.627 -10.419 1.00 0.00 N ATOM 154 CA GLU A 13 0.440 -12.831 -10.785 1.00 0.00 C ATOM 155 C GLU A 13 1.263 -14.073 -10.436 1.00 0.00 C ATOM 156 O GLU A 13 0.758 -14.998 -9.802 1.00 0.00 O ATOM 157 CB GLU A 13 0.069 -12.818 -12.269 1.00 0.00 C ATOM 158 CG GLU A 13 -0.858 -13.985 -12.614 1.00 0.00 C ATOM 159 CD GLU A 13 -1.420 -13.840 -14.029 1.00 0.00 C ATOM 160 OE1 GLU A 13 -0.691 -13.279 -14.875 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.567 -14.293 -14.233 1.00 0.00 O ATOM 0 H GLU A 13 1.154 -10.891 -11.125 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.487 -12.861 -10.213 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.420 -11.876 -12.517 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.974 -12.877 -12.874 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.312 -14.925 -12.530 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.677 -14.028 -11.896 1.00 0.00 H new ATOM 168 N LYS A 14 2.516 -14.053 -10.867 1.00 0.00 N ATOM 169 CA LYS A 14 3.413 -15.166 -10.608 1.00 0.00 C ATOM 170 C LYS A 14 3.364 -15.520 -9.120 1.00 0.00 C ATOM 171 O LYS A 14 3.222 -16.688 -8.761 1.00 0.00 O ATOM 172 CB LYS A 14 4.820 -14.850 -11.119 1.00 0.00 C ATOM 173 CG LYS A 14 5.227 -15.813 -12.236 1.00 0.00 C ATOM 174 CD LYS A 14 6.713 -16.164 -12.143 1.00 0.00 C ATOM 175 CE LYS A 14 7.564 -15.161 -12.924 1.00 0.00 C ATOM 176 NZ LYS A 14 8.706 -14.700 -12.104 1.00 0.00 N ATOM 0 H LYS A 14 2.931 -13.284 -11.393 1.00 0.00 H new ATOM 0 HA LYS A 14 3.091 -16.051 -11.157 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.855 -13.825 -11.487 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.533 -14.918 -10.297 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.630 -16.723 -12.172 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.016 -15.361 -13.205 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.023 -16.173 -11.098 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.878 -17.168 -12.534 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.930 -15.622 -13.841 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.953 -14.308 -13.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.273 -14.020 -12.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.351 -14.241 -11.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.298 -15.515 -11.844 1.00 0.00 H new ATOM 190 N GLU A 15 3.485 -14.490 -8.296 1.00 0.00 N ATOM 191 CA GLU A 15 3.457 -14.678 -6.855 1.00 0.00 C ATOM 192 C GLU A 15 2.065 -15.128 -6.406 1.00 0.00 C ATOM 193 O GLU A 15 1.931 -16.111 -5.679 1.00 0.00 O ATOM 194 CB GLU A 15 3.881 -13.401 -6.127 1.00 0.00 C ATOM 195 CG GLU A 15 5.368 -13.113 -6.347 1.00 0.00 C ATOM 196 CD GLU A 15 5.628 -11.607 -6.436 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.676 -10.849 -6.149 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.772 -11.249 -6.788 1.00 0.00 O ATOM 0 H GLU A 15 3.603 -13.523 -8.598 1.00 0.00 H new ATOM 0 HA GLU A 15 4.172 -15.459 -6.596 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.287 -12.560 -6.485 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.680 -13.502 -5.060 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.949 -13.538 -5.529 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.704 -13.598 -7.263 1.00 0.00 H new ATOM 205 N LEU A 16 1.064 -14.386 -6.857 1.00 0.00 N ATOM 206 CA LEU A 16 -0.313 -14.697 -6.510 1.00 0.00 C ATOM 207 C LEU A 16 -0.603 -16.159 -6.852 1.00 0.00 C ATOM 208 O LEU A 16 -0.770 -16.988 -5.959 1.00 0.00 O ATOM 209 CB LEU A 16 -1.270 -13.708 -7.179 1.00 0.00 C ATOM 210 CG LEU A 16 -1.424 -12.352 -6.487 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.821 -12.527 -5.020 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.156 -11.510 -6.641 1.00 0.00 C ATOM 0 H LEU A 16 1.179 -13.571 -7.459 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.471 -14.583 -5.438 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.928 -13.536 -8.200 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.253 -14.173 -7.246 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.232 -11.809 -6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.924 -11.548 -4.552 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.771 -13.059 -4.961 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.052 -13.099 -4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.293 -10.552 -6.140 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.687 -12.037 -6.193 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.042 -11.341 -7.699 1.00 0.00 H new ATOM 224 N GLN A 17 -0.653 -16.432 -8.148 1.00 0.00 N ATOM 225 CA GLN A 17 -0.920 -17.781 -8.619 1.00 0.00 C ATOM 226 C GLN A 17 -0.183 -18.802 -7.749 1.00 0.00 C ATOM 227 O GLN A 17 -0.719 -19.868 -7.449 1.00 0.00 O ATOM 228 CB GLN A 17 -0.534 -17.934 -10.091 1.00 0.00 C ATOM 229 CG GLN A 17 0.986 -18.011 -10.254 1.00 0.00 C ATOM 230 CD GLN A 17 1.367 -18.311 -11.705 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.913 -17.670 -12.639 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.224 -19.319 -11.842 1.00 0.00 N ATOM 0 H GLN A 17 -0.513 -15.742 -8.886 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.991 -17.969 -8.537 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.993 -18.834 -10.499 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.922 -17.091 -10.662 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.437 -17.069 -9.943 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.387 -18.787 -9.601 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.565 -19.814 -11.018 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.540 -19.597 -12.771 1.00 0.00 H new ATOM 241 N LYS A 18 1.033 -18.440 -7.370 1.00 0.00 N ATOM 242 CA LYS A 18 1.849 -19.312 -6.541 1.00 0.00 C ATOM 243 C LYS A 18 1.214 -19.431 -5.154 1.00 0.00 C ATOM 244 O LYS A 18 1.055 -20.534 -4.633 1.00 0.00 O ATOM 245 CB LYS A 18 3.298 -18.823 -6.514 1.00 0.00 C ATOM 246 CG LYS A 18 4.072 -19.332 -7.731 1.00 0.00 C ATOM 247 CD LYS A 18 5.580 -19.158 -7.535 1.00 0.00 C ATOM 248 CE LYS A 18 6.171 -18.248 -8.613 1.00 0.00 C ATOM 249 NZ LYS A 18 6.735 -19.054 -9.719 1.00 0.00 N ATOM 0 H LYS A 18 1.474 -17.555 -7.621 1.00 0.00 H new ATOM 0 HA LYS A 18 1.884 -20.316 -6.963 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.317 -17.733 -6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.784 -19.165 -5.600 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.843 -20.384 -7.898 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.753 -18.791 -8.622 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.776 -18.735 -6.550 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.069 -20.131 -7.567 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.399 -17.581 -8.998 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.949 -17.619 -8.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.132 -18.421 -10.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.486 -19.672 -9.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.984 -19.636 -10.143 1.00 0.00 H new ATOM 263 N LEU A 19 0.867 -18.280 -4.597 1.00 0.00 N ATOM 264 CA LEU A 19 0.252 -18.242 -3.281 1.00 0.00 C ATOM 265 C LEU A 19 -1.052 -19.040 -3.308 1.00 0.00 C ATOM 266 O LEU A 19 -1.246 -19.948 -2.500 1.00 0.00 O ATOM 267 CB LEU A 19 0.078 -16.795 -2.813 1.00 0.00 C ATOM 268 CG LEU A 19 -0.769 -16.595 -1.555 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.069 -17.174 -0.324 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.132 -15.120 -1.367 1.00 0.00 C ATOM 0 H LEU A 19 1.000 -17.367 -5.033 1.00 0.00 H new ATOM 0 HA LEU A 19 0.900 -18.716 -2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.066 -16.371 -2.633 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.372 -16.223 -3.625 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.703 -17.143 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.693 -17.018 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.096 -18.242 -0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.890 -16.675 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.734 -15.006 -0.466 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.220 -14.530 -1.272 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.700 -14.772 -2.230 1.00 0.00 H new ATOM 282 N HIS A 20 -1.914 -18.674 -4.246 1.00 0.00 N ATOM 283 CA HIS A 20 -3.194 -19.346 -4.389 1.00 0.00 C ATOM 284 C HIS A 20 -2.966 -20.824 -4.708 1.00 0.00 C ATOM 285 O HIS A 20 -3.437 -21.700 -3.983 1.00 0.00 O ATOM 286 CB HIS A 20 -4.063 -18.641 -5.433 1.00 0.00 C ATOM 287 CG HIS A 20 -4.416 -17.217 -5.078 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.722 -16.765 -4.999 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.621 -16.149 -4.781 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.702 -15.482 -4.670 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.399 -15.102 -4.535 1.00 0.00 N ATOM 0 H HIS A 20 -1.751 -17.921 -4.914 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.743 -19.295 -3.449 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.541 -18.647 -6.390 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.983 -19.210 -5.569 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.558 -17.325 -5.166 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.541 -16.154 -4.751 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.566 -14.848 -4.533 1.00 0.00 H new ATOM 299 N CYS A 21 -2.242 -21.058 -5.793 1.00 0.00 N ATOM 300 CA CYS A 21 -1.945 -22.415 -6.217 1.00 0.00 C ATOM 301 C CYS A 21 -1.577 -23.235 -4.979 1.00 0.00 C ATOM 302 O CYS A 21 -2.336 -24.108 -4.560 1.00 0.00 O ATOM 303 CB CYS A 21 -0.839 -22.449 -7.274 1.00 0.00 C ATOM 304 SG CYS A 21 -0.447 -24.181 -7.714 1.00 0.00 S ATOM 0 H CYS A 21 -1.852 -20.330 -6.391 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.824 -22.851 -6.692 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.156 -21.902 -8.162 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.053 -21.951 -6.895 1.00 0.00 H new ATOM 0 HG CYS A 21 0.492 -24.198 -8.613 1.00 0.00 H new ATOM 310 N ALA A 22 -0.413 -22.926 -4.428 1.00 0.00 N ATOM 311 CA ALA A 22 0.065 -23.623 -3.247 1.00 0.00 C ATOM 312 C ALA A 22 -1.053 -23.675 -2.203 1.00 0.00 C ATOM 313 O ALA A 22 -1.407 -24.750 -1.720 1.00 0.00 O ATOM 314 CB ALA A 22 1.323 -22.931 -2.719 1.00 0.00 C ATOM 0 H ALA A 22 0.214 -22.201 -4.778 1.00 0.00 H new ATOM 0 HA ALA A 22 0.336 -24.650 -3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.681 -23.454 -1.833 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.096 -22.946 -3.487 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.089 -21.898 -2.461 1.00 0.00 H new ATOM 320 N PHE A 23 -1.578 -22.501 -1.886 1.00 0.00 N ATOM 321 CA PHE A 23 -2.648 -22.399 -0.909 1.00 0.00 C ATOM 322 C PHE A 23 -3.769 -23.393 -1.218 1.00 0.00 C ATOM 323 O PHE A 23 -4.441 -23.879 -0.310 1.00 0.00 O ATOM 324 CB PHE A 23 -3.204 -20.976 -1.001 1.00 0.00 C ATOM 325 CG PHE A 23 -4.585 -20.806 -0.366 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.706 -21.000 -1.111 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.692 -20.459 0.945 1.00 0.00 C ATOM 328 CE1 PHE A 23 -6.988 -20.842 -0.521 1.00 0.00 C ATOM 329 CE2 PHE A 23 -5.974 -20.300 1.535 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.095 -20.495 0.789 1.00 0.00 C ATOM 0 H PHE A 23 -1.282 -21.612 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.265 -22.622 0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.506 -20.292 -0.517 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.259 -20.686 -2.050 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.621 -21.274 -2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.802 -20.304 1.537 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.878 -20.997 -1.113 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.059 -20.024 2.576 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.070 -20.374 1.238 1.00 0.00 H new ATOM 340 N ALA A 24 -3.937 -23.665 -2.504 1.00 0.00 N ATOM 341 CA ALA A 24 -4.966 -24.592 -2.944 1.00 0.00 C ATOM 342 C ALA A 24 -4.409 -26.017 -2.911 1.00 0.00 C ATOM 343 O ALA A 24 -4.984 -26.897 -2.273 1.00 0.00 O ATOM 344 CB ALA A 24 -5.454 -24.189 -4.337 1.00 0.00 C ATOM 0 H ALA A 24 -3.378 -23.260 -3.255 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.826 -24.558 -2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.226 -24.884 -4.667 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.866 -23.180 -4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.619 -24.215 -5.037 1.00 0.00 H new ATOM 350 N SER A 25 -3.297 -26.201 -3.608 1.00 0.00 N ATOM 351 CA SER A 25 -2.657 -27.504 -3.666 1.00 0.00 C ATOM 352 C SER A 25 -2.416 -28.032 -2.251 1.00 0.00 C ATOM 353 O SER A 25 -2.832 -29.141 -1.919 1.00 0.00 O ATOM 354 CB SER A 25 -1.338 -27.435 -4.439 1.00 0.00 C ATOM 355 OG SER A 25 -0.781 -28.728 -4.659 1.00 0.00 O ATOM 0 H SER A 25 -2.823 -25.469 -4.137 1.00 0.00 H new ATOM 0 HA SER A 25 -3.321 -28.189 -4.194 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.505 -26.944 -5.398 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.626 -26.822 -3.887 1.00 0.00 H new ATOM 0 HG SER A 25 0.059 -28.642 -5.157 1.00 0.00 H new ATOM 361 N LEU A 26 -1.744 -27.214 -1.454 1.00 0.00 N ATOM 362 CA LEU A 26 -1.443 -27.585 -0.082 1.00 0.00 C ATOM 363 C LEU A 26 -2.688 -27.381 0.782 1.00 0.00 C ATOM 364 O LEU A 26 -3.473 -26.465 0.541 1.00 0.00 O ATOM 365 CB LEU A 26 -0.214 -26.825 0.421 1.00 0.00 C ATOM 366 CG LEU A 26 1.133 -27.277 -0.147 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.078 -26.087 -0.331 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.754 -28.373 0.721 1.00 0.00 C ATOM 0 H LEU A 26 -1.399 -26.295 -1.733 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.183 -28.642 -0.022 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.346 -25.768 0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.176 -26.913 1.507 1.00 0.00 H new ATOM 0 HG LEU A 26 0.961 -27.707 -1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.028 -26.436 -0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.631 -25.371 -1.020 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.249 -25.606 0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.710 -28.676 0.295 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.911 -27.993 1.730 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.084 -29.232 0.757 1.00 0.00 H new ATOM 380 N PRO A 27 -2.835 -28.272 1.799 1.00 0.00 N ATOM 381 CA PRO A 27 -3.972 -28.198 2.701 1.00 0.00 C ATOM 382 C PRO A 27 -3.812 -27.043 3.691 1.00 0.00 C ATOM 383 O PRO A 27 -2.693 -26.647 4.013 1.00 0.00 O ATOM 384 CB PRO A 27 -4.026 -29.558 3.378 1.00 0.00 C ATOM 385 CG PRO A 27 -2.652 -30.177 3.179 1.00 0.00 C ATOM 386 CD PRO A 27 -1.926 -29.370 2.116 1.00 0.00 C ATOM 0 HA PRO A 27 -4.908 -27.989 2.182 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.259 -29.458 4.438 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.803 -30.183 2.938 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.091 -30.169 4.114 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.744 -31.219 2.871 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.970 -28.999 2.485 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.714 -29.976 1.235 1.00 0.00 H new ATOM 394 N LYS A 28 -4.948 -26.535 4.146 1.00 0.00 N ATOM 395 CA LYS A 28 -4.949 -25.433 5.094 1.00 0.00 C ATOM 396 C LYS A 28 -4.997 -25.990 6.518 1.00 0.00 C ATOM 397 O LYS A 28 -4.985 -25.231 7.486 1.00 0.00 O ATOM 398 CB LYS A 28 -6.082 -24.455 4.777 1.00 0.00 C ATOM 399 CG LYS A 28 -5.813 -23.709 3.468 1.00 0.00 C ATOM 400 CD LYS A 28 -6.210 -24.561 2.260 1.00 0.00 C ATOM 401 CE LYS A 28 -7.056 -23.753 1.275 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.057 -24.623 0.617 1.00 0.00 N ATOM 0 H LYS A 28 -5.874 -26.866 3.876 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.028 -24.856 5.009 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.025 -24.997 4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.188 -23.739 5.592 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.372 -22.773 3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.756 -23.450 3.403 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.314 -24.929 1.759 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.770 -25.435 2.594 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.560 -22.941 1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.412 -23.296 0.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.623 -24.059 -0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.570 -25.383 0.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.682 -25.039 1.337 1.00 0.00 H new ATOM 416 N HIS A 29 -5.051 -27.311 6.600 1.00 0.00 N ATOM 417 CA HIS A 29 -5.101 -27.979 7.890 1.00 0.00 C ATOM 418 C HIS A 29 -3.679 -28.213 8.402 1.00 0.00 C ATOM 419 O HIS A 29 -3.477 -28.472 9.588 1.00 0.00 O ATOM 420 CB HIS A 29 -5.920 -29.268 7.803 1.00 0.00 C ATOM 421 CG HIS A 29 -5.196 -30.412 7.133 1.00 0.00 C ATOM 422 ND1 HIS A 29 -5.580 -30.928 5.908 1.00 0.00 N ATOM 423 CD2 HIS A 29 -4.107 -31.131 7.530 1.00 0.00 C ATOM 424 CE1 HIS A 29 -4.754 -31.915 5.592 1.00 0.00 C ATOM 425 NE2 HIS A 29 -3.842 -32.039 6.598 1.00 0.00 N ATOM 0 H HIS A 29 -5.061 -27.937 5.795 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.610 -27.342 8.614 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.207 -29.573 8.809 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -6.841 -29.065 7.257 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.554 -30.986 8.446 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.796 -32.516 4.695 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.081 -32.718 6.629 1.00 0.00 H new ATOM 433 N LYS A 30 -2.729 -28.115 7.484 1.00 0.00 N ATOM 434 CA LYS A 30 -1.331 -28.313 7.827 1.00 0.00 C ATOM 435 C LYS A 30 -0.897 -27.234 8.821 1.00 0.00 C ATOM 436 O LYS A 30 -1.541 -26.192 8.932 1.00 0.00 O ATOM 437 CB LYS A 30 -0.471 -28.367 6.563 1.00 0.00 C ATOM 438 CG LYS A 30 -0.120 -29.812 6.201 1.00 0.00 C ATOM 439 CD LYS A 30 1.008 -29.858 5.167 1.00 0.00 C ATOM 440 CE LYS A 30 1.403 -31.303 4.852 1.00 0.00 C ATOM 441 NZ LYS A 30 1.453 -31.519 3.389 1.00 0.00 N ATOM 0 H LYS A 30 -2.900 -27.901 6.502 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.192 -29.275 8.320 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.005 -27.900 5.735 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.444 -27.794 6.716 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.181 -30.353 7.098 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.002 -30.316 5.806 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.689 -29.357 4.253 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.874 -29.314 5.544 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.375 -31.525 5.292 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.686 -31.989 5.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.928 -32.422 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.485 -31.545 3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.980 -30.742 2.941 1.00 0.00 H new ATOM 455 N PRO A 31 0.221 -27.528 9.537 1.00 0.00 N ATOM 456 CA PRO A 31 0.749 -26.595 10.518 1.00 0.00 C ATOM 457 C PRO A 31 1.453 -25.421 9.834 1.00 0.00 C ATOM 458 O PRO A 31 0.942 -24.303 9.832 1.00 0.00 O ATOM 459 CB PRO A 31 1.682 -27.423 11.386 1.00 0.00 C ATOM 460 CG PRO A 31 2.000 -28.673 10.582 1.00 0.00 C ATOM 461 CD PRO A 31 1.010 -28.752 9.432 1.00 0.00 C ATOM 0 HA PRO A 31 -0.032 -26.134 11.123 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.590 -26.869 11.622 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.209 -27.678 12.334 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.022 -28.634 10.204 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.926 -29.560 11.211 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.522 -28.812 8.472 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.380 -29.638 9.512 1.00 0.00 H new ATOM 469 N GLY A 32 2.616 -25.717 9.271 1.00 0.00 N ATOM 470 CA GLY A 32 3.395 -24.700 8.586 1.00 0.00 C ATOM 471 C GLY A 32 2.871 -24.470 7.167 1.00 0.00 C ATOM 472 O GLY A 32 3.640 -24.482 6.208 1.00 0.00 O ATOM 0 H GLY A 32 3.037 -26.646 9.275 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.355 -23.767 9.148 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.441 -25.004 8.546 1.00 0.00 H new ATOM 476 N PHE A 33 1.564 -24.267 7.080 1.00 0.00 N ATOM 477 CA PHE A 33 0.928 -24.034 5.795 1.00 0.00 C ATOM 478 C PHE A 33 1.614 -22.893 5.041 1.00 0.00 C ATOM 479 O PHE A 33 1.786 -22.962 3.825 1.00 0.00 O ATOM 480 CB PHE A 33 -0.524 -23.642 6.079 1.00 0.00 C ATOM 481 CG PHE A 33 -1.316 -23.243 4.832 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.507 -24.143 3.831 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.829 -21.988 4.725 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.242 -23.773 2.674 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.564 -21.618 3.568 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.755 -22.518 2.567 1.00 0.00 C ATOM 0 H PHE A 33 0.929 -24.259 7.878 1.00 0.00 H new ATOM 0 HA PHE A 33 0.995 -24.931 5.179 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.027 -24.478 6.564 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.534 -22.811 6.785 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.100 -25.140 3.916 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.677 -21.273 5.520 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.394 -24.488 1.879 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.971 -20.621 3.483 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.314 -22.236 1.687 1.00 0.00 H new ATOM 496 N TRP A 34 1.987 -21.869 5.795 1.00 0.00 N ATOM 497 CA TRP A 34 2.650 -20.714 5.214 1.00 0.00 C ATOM 498 C TRP A 34 4.008 -21.170 4.676 1.00 0.00 C ATOM 499 O TRP A 34 4.352 -20.887 3.529 1.00 0.00 O ATOM 500 CB TRP A 34 2.762 -19.576 6.230 1.00 0.00 C ATOM 501 CG TRP A 34 1.426 -18.909 6.566 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.881 -18.716 7.774 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.485 -18.349 5.626 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.339 -18.076 7.683 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.587 -17.846 6.334 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.538 -18.270 4.223 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.686 -17.229 5.726 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.569 -17.651 3.630 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.656 -17.139 4.329 1.00 0.00 C ATOM 0 H TRP A 34 1.843 -21.815 6.803 1.00 0.00 H new ATOM 0 HA TRP A 34 2.065 -20.309 4.388 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.204 -19.964 7.148 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.446 -18.821 5.841 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.339 -19.023 8.703 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.946 -17.819 8.461 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.367 -18.656 3.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.513 -16.843 6.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.579 -17.565 2.553 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.473 -16.674 3.797 1.00 0.00 H new ATOM 520 N SER A 35 4.743 -21.869 5.529 1.00 0.00 N ATOM 521 CA SER A 35 6.055 -22.366 5.154 1.00 0.00 C ATOM 522 C SER A 35 5.958 -23.171 3.857 1.00 0.00 C ATOM 523 O SER A 35 6.893 -23.180 3.057 1.00 0.00 O ATOM 524 CB SER A 35 6.657 -23.226 6.268 1.00 0.00 C ATOM 525 OG SER A 35 6.382 -24.611 6.081 1.00 0.00 O ATOM 0 H SER A 35 4.454 -22.103 6.479 1.00 0.00 H new ATOM 0 HA SER A 35 6.712 -21.511 4.996 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.736 -23.072 6.302 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.258 -22.904 7.230 1.00 0.00 H new ATOM 0 HG SER A 35 5.413 -24.758 6.100 1.00 0.00 H new ATOM 531 N GLU A 36 4.820 -23.827 3.688 1.00 0.00 N ATOM 532 CA GLU A 36 4.589 -24.633 2.501 1.00 0.00 C ATOM 533 C GLU A 36 4.331 -23.733 1.291 1.00 0.00 C ATOM 534 O GLU A 36 5.107 -23.732 0.337 1.00 0.00 O ATOM 535 CB GLU A 36 3.429 -25.607 2.717 1.00 0.00 C ATOM 536 CG GLU A 36 3.773 -26.639 3.793 1.00 0.00 C ATOM 537 CD GLU A 36 2.673 -27.696 3.910 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.530 -27.294 4.216 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.001 -28.883 3.691 1.00 0.00 O ATOM 0 H GLU A 36 4.047 -23.817 4.354 1.00 0.00 H new ATOM 0 HA GLU A 36 5.484 -25.223 2.306 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.536 -25.055 3.010 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.197 -26.115 1.781 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.721 -27.120 3.551 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.906 -26.139 4.752 1.00 0.00 H new ATOM 546 N VAL A 37 3.238 -22.988 1.369 1.00 0.00 N ATOM 547 CA VAL A 37 2.868 -22.086 0.292 1.00 0.00 C ATOM 548 C VAL A 37 4.051 -21.171 -0.030 1.00 0.00 C ATOM 549 O VAL A 37 4.153 -20.651 -1.140 1.00 0.00 O ATOM 550 CB VAL A 37 1.601 -21.315 0.667 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.558 -22.244 1.292 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.925 -20.148 1.602 1.00 0.00 C ATOM 0 H VAL A 37 2.596 -22.991 2.162 1.00 0.00 H new ATOM 0 HA VAL A 37 2.635 -22.647 -0.613 1.00 0.00 H new ATOM 0 HB VAL A 37 1.177 -20.903 -0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.333 -21.670 1.549 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.293 -23.025 0.580 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.969 -22.699 2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.007 -19.617 1.853 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.384 -20.529 2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.615 -19.465 1.106 1.00 0.00 H new ATOM 562 N ALA A 38 4.915 -21.003 0.960 1.00 0.00 N ATOM 563 CA ALA A 38 6.087 -20.161 0.796 1.00 0.00 C ATOM 564 C ALA A 38 7.114 -20.886 -0.075 1.00 0.00 C ATOM 565 O ALA A 38 7.950 -20.251 -0.715 1.00 0.00 O ATOM 566 CB ALA A 38 6.647 -19.791 2.171 1.00 0.00 C ATOM 0 H ALA A 38 4.827 -21.436 1.879 1.00 0.00 H new ATOM 0 HA ALA A 38 5.823 -19.232 0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.527 -19.159 2.048 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.889 -19.251 2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.925 -20.699 2.707 1.00 0.00 H new ATOM 572 N ALA A 39 7.017 -22.208 -0.072 1.00 0.00 N ATOM 573 CA ALA A 39 7.927 -23.027 -0.855 1.00 0.00 C ATOM 574 C ALA A 39 7.792 -22.660 -2.334 1.00 0.00 C ATOM 575 O ALA A 39 8.775 -22.299 -2.980 1.00 0.00 O ATOM 576 CB ALA A 39 7.637 -24.506 -0.592 1.00 0.00 C ATOM 0 H ALA A 39 6.322 -22.732 0.460 1.00 0.00 H new ATOM 0 HA ALA A 39 8.960 -22.840 -0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.319 -25.121 -1.179 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.775 -24.721 0.468 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.609 -24.732 -0.877 1.00 0.00 H new ATOM 582 N ALA A 40 6.567 -22.766 -2.828 1.00 0.00 N ATOM 583 CA ALA A 40 6.291 -22.450 -4.219 1.00 0.00 C ATOM 584 C ALA A 40 6.304 -20.932 -4.405 1.00 0.00 C ATOM 585 O ALA A 40 6.651 -20.437 -5.476 1.00 0.00 O ATOM 586 CB ALA A 40 4.957 -23.077 -4.630 1.00 0.00 C ATOM 0 H ALA A 40 5.754 -23.066 -2.290 1.00 0.00 H new ATOM 0 HA ALA A 40 7.061 -22.868 -4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.750 -22.840 -5.674 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.010 -24.159 -4.507 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.159 -22.679 -4.002 1.00 0.00 H new ATOM 592 N VAL A 41 5.921 -20.235 -3.346 1.00 0.00 N ATOM 593 CA VAL A 41 5.884 -18.782 -3.379 1.00 0.00 C ATOM 594 C VAL A 41 7.254 -18.232 -2.978 1.00 0.00 C ATOM 595 O VAL A 41 7.409 -17.029 -2.774 1.00 0.00 O ATOM 596 CB VAL A 41 4.750 -18.267 -2.490 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.742 -16.738 -2.443 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.398 -18.809 -2.958 1.00 0.00 C ATOM 0 H VAL A 41 5.633 -20.649 -2.459 1.00 0.00 H new ATOM 0 HA VAL A 41 5.674 -18.428 -4.388 1.00 0.00 H new ATOM 0 HB VAL A 41 4.925 -18.632 -1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.927 -16.398 -1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.690 -16.381 -2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.603 -16.344 -3.450 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.609 -18.428 -2.310 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.212 -18.488 -3.983 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.408 -19.898 -2.916 1.00 0.00 H new ATOM 608 N GLY A 42 8.214 -19.140 -2.877 1.00 0.00 N ATOM 609 CA GLY A 42 9.567 -18.761 -2.505 1.00 0.00 C ATOM 610 C GLY A 42 9.821 -17.280 -2.795 1.00 0.00 C ATOM 611 O GLY A 42 10.428 -16.581 -1.986 1.00 0.00 O ATOM 0 H GLY A 42 8.082 -20.137 -3.046 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.726 -18.960 -1.445 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.284 -19.371 -3.055 1.00 0.00 H new ATOM 615 N SER A 43 9.343 -16.846 -3.952 1.00 0.00 N ATOM 616 CA SER A 43 9.510 -15.462 -4.359 1.00 0.00 C ATOM 617 C SER A 43 9.343 -14.537 -3.151 1.00 0.00 C ATOM 618 O SER A 43 9.929 -13.457 -3.106 1.00 0.00 O ATOM 619 CB SER A 43 8.514 -15.086 -5.457 1.00 0.00 C ATOM 620 OG SER A 43 9.150 -14.446 -6.560 1.00 0.00 O ATOM 0 H SER A 43 8.840 -17.429 -4.621 1.00 0.00 H new ATOM 0 HA SER A 43 10.516 -15.344 -4.763 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.002 -15.983 -5.805 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.752 -14.424 -5.044 1.00 0.00 H new ATOM 0 HG SER A 43 8.480 -14.224 -7.240 1.00 0.00 H new ATOM 626 N ARG A 44 8.540 -14.996 -2.202 1.00 0.00 N ATOM 627 CA ARG A 44 8.288 -14.224 -0.997 1.00 0.00 C ATOM 628 C ARG A 44 8.442 -15.108 0.242 1.00 0.00 C ATOM 629 O ARG A 44 8.804 -16.279 0.132 1.00 0.00 O ATOM 630 CB ARG A 44 6.883 -13.620 -1.014 1.00 0.00 C ATOM 631 CG ARG A 44 6.616 -12.888 -2.331 1.00 0.00 C ATOM 632 CD ARG A 44 6.598 -11.372 -2.121 1.00 0.00 C ATOM 633 NE ARG A 44 6.178 -10.694 -3.368 1.00 0.00 N ATOM 634 CZ ARG A 44 6.373 -9.392 -3.617 1.00 0.00 C ATOM 635 NH1 ARG A 44 6.981 -8.619 -2.706 1.00 0.00 N ATOM 636 NH2 ARG A 44 5.959 -8.862 -4.775 1.00 0.00 N ATOM 0 H ARG A 44 8.056 -15.893 -2.243 1.00 0.00 H new ATOM 0 HA ARG A 44 9.018 -13.415 -0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.143 -14.408 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.771 -12.927 -0.180 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.384 -13.149 -3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.661 -13.213 -2.745 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.915 -11.117 -1.311 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.588 -11.026 -1.825 1.00 0.00 H new ATOM 0 HE ARG A 44 5.711 -11.253 -4.082 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.295 -9.022 -1.823 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.129 -7.628 -2.896 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.495 -9.450 -5.468 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.108 -7.871 -4.964 1.00 0.00 H new ATOM 650 N SER A 45 8.158 -14.515 1.392 1.00 0.00 N ATOM 651 CA SER A 45 8.260 -15.234 2.650 1.00 0.00 C ATOM 652 C SER A 45 6.895 -15.808 3.037 1.00 0.00 C ATOM 653 O SER A 45 5.870 -15.399 2.495 1.00 0.00 O ATOM 654 CB SER A 45 8.788 -14.326 3.763 1.00 0.00 C ATOM 655 OG SER A 45 9.505 -13.208 3.244 1.00 0.00 O ATOM 0 H SER A 45 7.857 -13.544 1.479 1.00 0.00 H new ATOM 0 HA SER A 45 8.968 -16.052 2.519 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.954 -13.972 4.369 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.439 -14.901 4.422 1.00 0.00 H new ATOM 0 HG SER A 45 9.367 -12.432 3.827 1.00 0.00 H new ATOM 661 N PRO A 46 6.928 -16.772 3.996 1.00 0.00 N ATOM 662 CA PRO A 46 5.706 -17.406 4.461 1.00 0.00 C ATOM 663 C PRO A 46 4.918 -16.470 5.380 1.00 0.00 C ATOM 664 O PRO A 46 3.692 -16.540 5.438 1.00 0.00 O ATOM 665 CB PRO A 46 6.164 -18.677 5.159 1.00 0.00 C ATOM 666 CG PRO A 46 7.639 -18.476 5.465 1.00 0.00 C ATOM 667 CD PRO A 46 8.124 -17.281 4.660 1.00 0.00 C ATOM 0 HA PRO A 46 5.017 -17.639 3.649 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.595 -18.847 6.073 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.012 -19.549 4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.788 -18.304 6.531 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.208 -19.368 5.204 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.571 -16.524 5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.885 -17.573 3.936 1.00 0.00 H new ATOM 675 N GLU A 47 5.655 -15.616 6.074 1.00 0.00 N ATOM 676 CA GLU A 47 5.041 -14.667 6.988 1.00 0.00 C ATOM 677 C GLU A 47 4.295 -13.585 6.205 1.00 0.00 C ATOM 678 O GLU A 47 3.358 -12.976 6.720 1.00 0.00 O ATOM 679 CB GLU A 47 6.084 -14.049 7.920 1.00 0.00 C ATOM 680 CG GLU A 47 6.637 -15.093 8.893 1.00 0.00 C ATOM 681 CD GLU A 47 6.917 -14.472 10.263 1.00 0.00 C ATOM 682 OE1 GLU A 47 7.965 -13.801 10.378 1.00 0.00 O ATOM 683 OE2 GLU A 47 6.076 -14.681 11.164 1.00 0.00 O ATOM 0 H GLU A 47 6.672 -15.561 6.022 1.00 0.00 H new ATOM 0 HA GLU A 47 4.321 -15.202 7.608 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.899 -13.628 7.331 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.636 -13.227 8.479 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.924 -15.910 8.999 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.555 -15.521 8.490 1.00 0.00 H new ATOM 690 N GLU A 48 4.739 -13.377 4.974 1.00 0.00 N ATOM 691 CA GLU A 48 4.125 -12.378 4.116 1.00 0.00 C ATOM 692 C GLU A 48 2.885 -12.956 3.431 1.00 0.00 C ATOM 693 O GLU A 48 1.899 -12.250 3.227 1.00 0.00 O ATOM 694 CB GLU A 48 5.126 -11.852 3.085 1.00 0.00 C ATOM 695 CG GLU A 48 6.391 -11.326 3.766 1.00 0.00 C ATOM 696 CD GLU A 48 7.609 -11.479 2.854 1.00 0.00 C ATOM 697 OE1 GLU A 48 7.458 -12.156 1.814 1.00 0.00 O ATOM 698 OE2 GLU A 48 8.664 -10.916 3.217 1.00 0.00 O ATOM 0 H GLU A 48 5.517 -13.883 4.550 1.00 0.00 H new ATOM 0 HA GLU A 48 3.814 -11.536 4.735 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.388 -12.648 2.389 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.666 -11.056 2.500 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.258 -10.276 4.027 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.559 -11.868 4.697 1.00 0.00 H new ATOM 705 N CYS A 49 2.976 -14.235 3.096 1.00 0.00 N ATOM 706 CA CYS A 49 1.873 -14.916 2.439 1.00 0.00 C ATOM 707 C CYS A 49 0.608 -14.694 3.270 1.00 0.00 C ATOM 708 O CYS A 49 -0.496 -14.653 2.728 1.00 0.00 O ATOM 709 CB CYS A 49 2.168 -16.403 2.234 1.00 0.00 C ATOM 710 SG CYS A 49 3.691 -16.608 1.240 1.00 0.00 S ATOM 0 H CYS A 49 3.796 -14.817 3.267 1.00 0.00 H new ATOM 0 HA CYS A 49 1.728 -14.501 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.285 -16.895 3.199 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.328 -16.883 1.731 1.00 0.00 H new ATOM 0 HG CYS A 49 4.615 -15.814 1.694 1.00 0.00 H new ATOM 716 N GLN A 50 0.810 -14.558 4.572 1.00 0.00 N ATOM 717 CA GLN A 50 -0.301 -14.341 5.483 1.00 0.00 C ATOM 718 C GLN A 50 -0.810 -12.903 5.367 1.00 0.00 C ATOM 719 O GLN A 50 -1.999 -12.677 5.148 1.00 0.00 O ATOM 720 CB GLN A 50 0.099 -14.667 6.923 1.00 0.00 C ATOM 721 CG GLN A 50 -1.010 -14.277 7.902 1.00 0.00 C ATOM 722 CD GLN A 50 -0.482 -13.326 8.978 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.040 -13.732 10.040 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.552 -12.040 8.645 1.00 0.00 N ATOM 0 H GLN A 50 1.727 -14.594 5.018 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.111 -15.015 5.204 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.310 -15.733 7.013 1.00 0.00 H new ATOM 0 HB3 GLN A 50 1.017 -14.137 7.178 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.827 -13.801 7.360 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.417 -15.173 8.371 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.933 -11.768 7.739 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.224 -11.326 9.296 1.00 0.00 H new ATOM 733 N ARG A 51 0.115 -11.967 5.520 1.00 0.00 N ATOM 734 CA ARG A 51 -0.225 -10.557 5.436 1.00 0.00 C ATOM 735 C ARG A 51 -0.915 -10.257 4.104 1.00 0.00 C ATOM 736 O ARG A 51 -1.936 -9.571 4.070 1.00 0.00 O ATOM 737 CB ARG A 51 1.023 -9.681 5.565 1.00 0.00 C ATOM 738 CG ARG A 51 1.064 -8.984 6.927 1.00 0.00 C ATOM 739 CD ARG A 51 2.472 -9.029 7.523 1.00 0.00 C ATOM 740 NE ARG A 51 2.787 -7.739 8.176 1.00 0.00 N ATOM 741 CZ ARG A 51 4.002 -7.404 8.632 1.00 0.00 C ATOM 742 NH1 ARG A 51 5.024 -8.263 8.509 1.00 0.00 N ATOM 743 NH2 ARG A 51 4.195 -6.212 9.211 1.00 0.00 N ATOM 0 H ARG A 51 1.100 -12.158 5.702 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.902 -10.329 6.260 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.916 -10.293 5.438 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.032 -8.935 4.770 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.744 -7.948 6.819 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.362 -9.465 7.607 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.543 -9.840 8.248 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.201 -9.237 6.740 1.00 0.00 H new ATOM 0 HE ARG A 51 2.032 -7.062 8.286 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.877 -9.171 8.068 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.949 -8.008 8.856 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.417 -5.559 9.305 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.120 -5.957 9.558 1.00 0.00 H new ATOM 757 N LYS A 52 -0.330 -10.785 3.038 1.00 0.00 N ATOM 758 CA LYS A 52 -0.876 -10.581 1.707 1.00 0.00 C ATOM 759 C LYS A 52 -2.310 -11.112 1.662 1.00 0.00 C ATOM 760 O LYS A 52 -3.255 -10.343 1.495 1.00 0.00 O ATOM 761 CB LYS A 52 0.042 -11.201 0.651 1.00 0.00 C ATOM 762 CG LYS A 52 -0.688 -11.364 -0.683 1.00 0.00 C ATOM 763 CD LYS A 52 -1.076 -10.004 -1.266 1.00 0.00 C ATOM 764 CE LYS A 52 -0.238 -9.678 -2.503 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.109 -9.485 -3.684 1.00 0.00 N ATOM 0 H LYS A 52 0.516 -11.353 3.069 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.922 -9.517 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.921 -10.572 0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.396 -12.172 0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.050 -11.897 -1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.582 -11.971 -0.540 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.134 -10.006 -1.529 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.936 -9.228 -0.513 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.348 -8.776 -2.325 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.469 -10.485 -2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.725 -10.019 -4.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.068 -9.825 -3.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.147 -8.474 -3.926 1.00 0.00 H new