USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=8 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= -4.7! C(o=-4.7!,f=-17!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0.417 X(o=0.42,f=-0.0038) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS :FLIP no HE2:sc= 0.0637 F(o=-0.77,f=0.064) 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= -0.527 X(o=-0.53,f=-0.82) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -63:sc= 1.28 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.0219 USER MOD Single : A 49 CYS SG : rot 45:sc= 0.575 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 52 LYS NZ :NH3+ -123:sc= -0.756 (180deg=-1.76) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.162 -7.782 -5.132 1.00 0.00 N ATOM 116 CA TRP A 11 2.674 -9.057 -5.604 1.00 0.00 C ATOM 117 C TRP A 11 2.361 -9.169 -7.097 1.00 0.00 C ATOM 118 O TRP A 11 1.433 -8.530 -7.590 1.00 0.00 O ATOM 119 CB TRP A 11 2.101 -10.216 -4.785 1.00 0.00 C ATOM 120 CG TRP A 11 2.705 -10.346 -3.385 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.182 -9.373 -2.598 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.876 -11.566 -2.633 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.648 -9.873 -1.400 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.455 -11.250 -1.421 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.552 -12.893 -2.966 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.761 -12.205 -0.445 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.864 -13.837 -1.980 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.447 -13.534 -0.755 1.00 0.00 C ATOM 0 HA TRP A 11 3.754 -9.112 -5.469 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.023 -10.085 -4.694 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.264 -11.147 -5.328 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.200 -8.327 -2.868 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.059 -9.332 -0.639 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.098 -13.163 -3.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.215 -11.932 0.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.636 -14.872 -2.186 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.657 -14.320 -0.045 1.00 0.00 H new ATOM 139 N ASN A 12 3.154 -9.985 -7.776 1.00 0.00 N ATOM 140 CA ASN A 12 2.973 -10.189 -9.204 1.00 0.00 C ATOM 141 C ASN A 12 2.145 -11.455 -9.433 1.00 0.00 C ATOM 142 O ASN A 12 2.177 -12.378 -8.621 1.00 0.00 O ATOM 143 CB ASN A 12 4.318 -10.369 -9.909 1.00 0.00 C ATOM 144 CG ASN A 12 5.171 -11.425 -9.202 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.778 -12.568 -9.036 1.00 0.00 O ATOM 146 ND2 ASN A 12 6.357 -10.980 -8.797 1.00 0.00 N ATOM 0 H ASN A 12 3.923 -10.513 -7.364 1.00 0.00 H new ATOM 0 HA ASN A 12 2.469 -9.312 -9.609 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.153 -10.664 -10.945 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.852 -9.419 -9.929 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.000 -11.608 -8.315 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.624 -10.010 -8.968 1.00 0.00 H new ATOM 153 N GLU A 13 1.422 -11.457 -10.544 1.00 0.00 N ATOM 154 CA GLU A 13 0.587 -12.595 -10.890 1.00 0.00 C ATOM 155 C GLU A 13 1.356 -13.901 -10.680 1.00 0.00 C ATOM 156 O GLU A 13 0.754 -14.950 -10.455 1.00 0.00 O ATOM 157 CB GLU A 13 0.078 -12.483 -12.328 1.00 0.00 C ATOM 158 CG GLU A 13 -1.132 -13.393 -12.554 1.00 0.00 C ATOM 159 CD GLU A 13 -2.332 -12.592 -13.063 1.00 0.00 C ATOM 160 OE1 GLU A 13 -2.971 -11.928 -12.218 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.584 -12.663 -14.285 1.00 0.00 O ATOM 0 H GLU A 13 1.397 -10.689 -11.215 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.281 -12.598 -10.231 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.195 -11.450 -12.542 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.875 -12.752 -13.022 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.877 -14.171 -13.274 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.394 -13.895 -11.622 1.00 0.00 H new ATOM 168 N LYS A 14 2.674 -13.794 -10.762 1.00 0.00 N ATOM 169 CA LYS A 14 3.531 -14.954 -10.584 1.00 0.00 C ATOM 170 C LYS A 14 3.406 -15.459 -9.146 1.00 0.00 C ATOM 171 O LYS A 14 3.312 -16.663 -8.913 1.00 0.00 O ATOM 172 CB LYS A 14 4.967 -14.628 -10.999 1.00 0.00 C ATOM 173 CG LYS A 14 5.336 -15.337 -12.304 1.00 0.00 C ATOM 174 CD LYS A 14 6.846 -15.564 -12.397 1.00 0.00 C ATOM 175 CE LYS A 14 7.285 -15.741 -13.852 1.00 0.00 C ATOM 176 NZ LYS A 14 8.378 -14.799 -14.182 1.00 0.00 N ATOM 0 H LYS A 14 3.169 -12.922 -10.949 1.00 0.00 H new ATOM 0 HA LYS A 14 3.212 -15.767 -11.236 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.078 -13.551 -11.123 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.655 -14.931 -10.210 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.817 -16.294 -12.362 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.001 -14.741 -13.153 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.372 -14.718 -11.955 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.121 -16.447 -11.820 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.619 -16.766 -14.015 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.438 -15.572 -14.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.664 -14.932 -15.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.048 -13.822 -14.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.192 -14.979 -13.560 1.00 0.00 H new ATOM 190 N GLU A 15 3.409 -14.514 -8.218 1.00 0.00 N ATOM 191 CA GLU A 15 3.297 -14.848 -6.808 1.00 0.00 C ATOM 192 C GLU A 15 1.862 -15.256 -6.472 1.00 0.00 C ATOM 193 O GLU A 15 1.628 -16.350 -5.959 1.00 0.00 O ATOM 194 CB GLU A 15 3.755 -13.681 -5.930 1.00 0.00 C ATOM 195 CG GLU A 15 5.210 -13.310 -6.226 1.00 0.00 C ATOM 196 CD GLU A 15 5.939 -14.462 -6.920 1.00 0.00 C ATOM 197 OE1 GLU A 15 6.120 -15.503 -6.253 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.300 -14.275 -8.102 1.00 0.00 O ATOM 0 H GLU A 15 3.487 -13.516 -8.415 1.00 0.00 H new ATOM 0 HA GLU A 15 3.953 -15.694 -6.602 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.113 -12.817 -6.103 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.651 -13.950 -4.879 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.241 -12.422 -6.857 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.721 -13.059 -5.297 1.00 0.00 H new ATOM 205 N LEU A 16 0.938 -14.357 -6.775 1.00 0.00 N ATOM 206 CA LEU A 16 -0.468 -14.610 -6.511 1.00 0.00 C ATOM 207 C LEU A 16 -0.790 -16.069 -6.842 1.00 0.00 C ATOM 208 O LEU A 16 -1.114 -16.854 -5.952 1.00 0.00 O ATOM 209 CB LEU A 16 -1.344 -13.602 -7.258 1.00 0.00 C ATOM 210 CG LEU A 16 -1.433 -12.205 -6.642 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.090 -12.255 -5.262 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.057 -11.536 -6.598 1.00 0.00 C ATOM 0 H LEU A 16 1.136 -13.452 -7.201 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.689 -14.466 -5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.965 -13.505 -8.275 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.352 -14.010 -7.331 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.069 -11.591 -7.279 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.141 -11.249 -4.847 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.097 -12.661 -5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.501 -12.891 -4.601 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.149 -10.544 -6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.622 -12.140 -5.997 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.337 -11.447 -7.610 1.00 0.00 H new ATOM 224 N GLN A 17 -0.690 -16.387 -8.124 1.00 0.00 N ATOM 225 CA GLN A 17 -0.966 -17.738 -8.584 1.00 0.00 C ATOM 226 C GLN A 17 -0.246 -18.757 -7.699 1.00 0.00 C ATOM 227 O GLN A 17 -0.805 -19.801 -7.367 1.00 0.00 O ATOM 228 CB GLN A 17 -0.570 -17.909 -10.052 1.00 0.00 C ATOM 229 CG GLN A 17 0.951 -17.908 -10.213 1.00 0.00 C ATOM 230 CD GLN A 17 1.348 -18.110 -11.677 1.00 0.00 C ATOM 231 OE1 GLN A 17 1.672 -19.202 -12.114 1.00 0.00 O ATOM 232 NE2 GLN A 17 1.303 -17.000 -12.408 1.00 0.00 N ATOM 0 H GLN A 17 -0.422 -15.733 -8.859 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.039 -17.915 -8.509 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.979 -18.843 -10.436 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.003 -17.103 -10.645 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.358 -16.965 -9.849 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.385 -18.699 -9.602 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.023 -16.118 -11.979 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.549 -17.031 -13.398 1.00 0.00 H new ATOM 241 N LYS A 18 0.984 -18.419 -7.342 1.00 0.00 N ATOM 242 CA LYS A 18 1.787 -19.292 -6.502 1.00 0.00 C ATOM 243 C LYS A 18 1.138 -19.401 -5.121 1.00 0.00 C ATOM 244 O LYS A 18 0.966 -20.501 -4.598 1.00 0.00 O ATOM 245 CB LYS A 18 3.239 -18.811 -6.463 1.00 0.00 C ATOM 246 CG LYS A 18 4.024 -19.337 -7.666 1.00 0.00 C ATOM 247 CD LYS A 18 5.531 -19.201 -7.440 1.00 0.00 C ATOM 248 CE LYS A 18 6.145 -18.203 -8.424 1.00 0.00 C ATOM 249 NZ LYS A 18 6.796 -18.916 -9.546 1.00 0.00 N ATOM 0 H LYS A 18 1.445 -17.552 -7.619 1.00 0.00 H new ATOM 0 HA LYS A 18 1.820 -20.298 -6.920 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.265 -17.721 -6.456 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.712 -19.147 -5.540 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.772 -20.383 -7.840 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.736 -18.786 -8.562 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.721 -18.873 -6.418 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.009 -20.174 -7.557 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.371 -17.538 -8.808 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.875 -17.578 -7.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.208 -18.224 -10.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.548 -19.532 -9.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.090 -19.493 -10.047 1.00 0.00 H new ATOM 263 N LEU A 19 0.795 -18.246 -4.570 1.00 0.00 N ATOM 264 CA LEU A 19 0.169 -18.199 -3.260 1.00 0.00 C ATOM 265 C LEU A 19 -1.133 -19.001 -3.292 1.00 0.00 C ATOM 266 O LEU A 19 -1.324 -19.915 -2.491 1.00 0.00 O ATOM 267 CB LEU A 19 -0.013 -16.750 -2.805 1.00 0.00 C ATOM 268 CG LEU A 19 -0.903 -16.538 -1.578 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.217 -17.046 -0.309 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.326 -15.073 -1.454 1.00 0.00 C ATOM 0 H LEU A 19 0.939 -17.336 -5.007 1.00 0.00 H new ATOM 0 HA LEU A 19 0.813 -18.665 -2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.970 -16.331 -2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.430 -16.179 -3.635 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.812 -17.125 -1.710 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.871 -16.883 0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.009 -18.111 -0.410 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.718 -16.506 -0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.958 -14.950 -0.574 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.440 -14.446 -1.355 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.882 -14.778 -2.344 1.00 0.00 H new ATOM 282 N HIS A 20 -1.996 -18.630 -4.227 1.00 0.00 N ATOM 283 CA HIS A 20 -3.275 -19.304 -4.375 1.00 0.00 C ATOM 284 C HIS A 20 -3.043 -20.782 -4.697 1.00 0.00 C ATOM 285 O HIS A 20 -3.559 -21.660 -4.007 1.00 0.00 O ATOM 286 CB HIS A 20 -4.143 -18.599 -5.419 1.00 0.00 C ATOM 287 CG HIS A 20 -4.512 -17.181 -5.054 1.00 0.00 C ATOM 288 ND1 HIS A 20 -3.736 -16.131 -4.660 1.00 0.00 N flip ATOM 289 CD2 HIS A 20 -5.816 -16.717 -5.075 1.00 0.00 C flip ATOM 290 CE1 HIS A 20 -4.523 -15.083 -4.452 1.00 0.00 C flip ATOM 291 NE2 HIS A 20 -5.813 -15.444 -4.708 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.834 -17.871 -4.889 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.826 -19.255 -3.436 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.614 -18.592 -6.372 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.057 -19.175 -5.566 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.723 -16.148 -4.545 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.688 -17.295 -5.345 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.196 -14.105 -4.132 1.00 0.00 H new ATOM 299 N CYS A 21 -2.265 -21.011 -5.745 1.00 0.00 N ATOM 300 CA CYS A 21 -1.958 -22.367 -6.167 1.00 0.00 C ATOM 301 C CYS A 21 -1.549 -23.173 -4.933 1.00 0.00 C ATOM 302 O CYS A 21 -2.291 -24.045 -4.483 1.00 0.00 O ATOM 303 CB CYS A 21 -0.876 -22.391 -7.249 1.00 0.00 C ATOM 304 SG CYS A 21 -0.463 -24.121 -7.681 1.00 0.00 S ATOM 0 H CYS A 21 -1.838 -20.280 -6.314 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.841 -22.819 -6.619 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.224 -21.859 -8.135 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.015 -21.873 -6.895 1.00 0.00 H new ATOM 0 HG CYS A 21 0.455 -24.131 -8.602 1.00 0.00 H new ATOM 310 N ALA A 22 -0.371 -22.852 -4.420 1.00 0.00 N ATOM 311 CA ALA A 22 0.146 -23.536 -3.246 1.00 0.00 C ATOM 312 C ALA A 22 -0.961 -23.642 -2.195 1.00 0.00 C ATOM 313 O ALA A 22 -1.242 -24.729 -1.692 1.00 0.00 O ATOM 314 CB ALA A 22 1.377 -22.794 -2.723 1.00 0.00 C ATOM 0 H ALA A 22 0.241 -22.127 -4.795 1.00 0.00 H new ATOM 0 HA ALA A 22 0.459 -24.549 -3.499 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.764 -23.307 -1.843 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.144 -22.771 -3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.101 -21.774 -2.456 1.00 0.00 H new ATOM 320 N PHE A 23 -1.560 -22.499 -1.895 1.00 0.00 N ATOM 321 CA PHE A 23 -2.630 -22.450 -0.913 1.00 0.00 C ATOM 322 C PHE A 23 -3.716 -23.479 -1.233 1.00 0.00 C ATOM 323 O PHE A 23 -4.354 -24.015 -0.329 1.00 0.00 O ATOM 324 CB PHE A 23 -3.236 -21.047 -0.981 1.00 0.00 C ATOM 325 CG PHE A 23 -4.622 -20.936 -0.343 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.731 -21.239 -1.069 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.744 -20.535 0.951 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.018 -21.136 -0.477 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.031 -20.432 1.543 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.140 -20.734 0.817 1.00 0.00 C ATOM 0 H PHE A 23 -1.325 -21.600 -2.315 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.236 -22.675 0.078 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.563 -20.347 -0.486 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.302 -20.741 -2.025 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.633 -21.558 -2.096 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.863 -20.295 1.528 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.899 -21.377 -1.054 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.129 -20.114 2.570 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.118 -20.655 1.268 1.00 0.00 H new ATOM 340 N ALA A 24 -3.892 -23.723 -2.524 1.00 0.00 N ATOM 341 CA ALA A 24 -4.890 -24.677 -2.975 1.00 0.00 C ATOM 342 C ALA A 24 -4.288 -26.084 -2.961 1.00 0.00 C ATOM 343 O ALA A 24 -4.832 -26.989 -2.330 1.00 0.00 O ATOM 344 CB ALA A 24 -5.393 -24.273 -4.362 1.00 0.00 C ATOM 0 H ALA A 24 -3.360 -23.276 -3.271 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.749 -24.679 -2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.142 -24.989 -4.700 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.838 -23.279 -4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.558 -24.263 -5.063 1.00 0.00 H new ATOM 350 N SER A 25 -3.173 -26.223 -3.663 1.00 0.00 N ATOM 351 CA SER A 25 -2.491 -27.503 -3.738 1.00 0.00 C ATOM 352 C SER A 25 -2.228 -28.040 -2.330 1.00 0.00 C ATOM 353 O SER A 25 -2.583 -29.176 -2.018 1.00 0.00 O ATOM 354 CB SER A 25 -1.178 -27.383 -4.514 1.00 0.00 C ATOM 355 OG SER A 25 -1.012 -28.445 -5.450 1.00 0.00 O ATOM 0 H SER A 25 -2.725 -25.470 -4.185 1.00 0.00 H new ATOM 0 HA SER A 25 -3.135 -28.202 -4.272 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.154 -26.429 -5.040 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.342 -27.382 -3.814 1.00 0.00 H new ATOM 0 HG SER A 25 -0.163 -28.332 -5.926 1.00 0.00 H new ATOM 361 N LEU A 26 -1.608 -27.198 -1.516 1.00 0.00 N ATOM 362 CA LEU A 26 -1.293 -27.574 -0.149 1.00 0.00 C ATOM 363 C LEU A 26 -2.548 -27.434 0.715 1.00 0.00 C ATOM 364 O LEU A 26 -3.387 -26.571 0.463 1.00 0.00 O ATOM 365 CB LEU A 26 -0.099 -26.768 0.367 1.00 0.00 C ATOM 366 CG LEU A 26 1.260 -27.120 -0.241 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.172 -25.892 -0.292 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.910 -28.286 0.506 1.00 0.00 C ATOM 0 H LEU A 26 -1.315 -26.256 -1.778 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.987 -28.619 -0.102 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.293 -25.711 0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.037 -26.899 1.447 1.00 0.00 H new ATOM 0 HG LEU A 26 1.100 -27.446 -1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.132 -26.169 -0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.706 -25.118 -0.902 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.329 -25.513 0.718 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.875 -28.516 0.053 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.055 -28.013 1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.264 -29.162 0.447 1.00 0.00 H new ATOM 380 N PRO A 27 -2.639 -28.320 1.743 1.00 0.00 N ATOM 381 CA PRO A 27 -3.778 -28.304 2.646 1.00 0.00 C ATOM 382 C PRO A 27 -3.688 -27.129 3.622 1.00 0.00 C ATOM 383 O PRO A 27 -2.593 -26.712 3.998 1.00 0.00 O ATOM 384 CB PRO A 27 -3.748 -29.656 3.341 1.00 0.00 C ATOM 385 CG PRO A 27 -2.339 -30.193 3.148 1.00 0.00 C ATOM 386 CD PRO A 27 -1.665 -29.356 2.072 1.00 0.00 C ATOM 0 HA PRO A 27 -4.725 -28.159 2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.986 -29.556 4.400 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.486 -30.333 2.911 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.778 -30.138 4.081 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.367 -31.242 2.854 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.733 -28.922 2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.418 -29.959 1.198 1.00 0.00 H new ATOM 394 N LYS A 28 -4.853 -26.627 4.003 1.00 0.00 N ATOM 395 CA LYS A 28 -4.920 -25.508 4.927 1.00 0.00 C ATOM 396 C LYS A 28 -5.044 -26.039 6.356 1.00 0.00 C ATOM 397 O LYS A 28 -5.068 -25.263 7.311 1.00 0.00 O ATOM 398 CB LYS A 28 -6.043 -24.549 4.527 1.00 0.00 C ATOM 399 CG LYS A 28 -5.781 -23.941 3.148 1.00 0.00 C ATOM 400 CD LYS A 28 -6.084 -24.950 2.038 1.00 0.00 C ATOM 401 CE LYS A 28 -6.819 -24.280 0.874 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.258 -24.131 1.187 1.00 0.00 N ATOM 0 H LYS A 28 -5.759 -26.975 3.688 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.002 -24.922 4.883 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.994 -25.081 4.519 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.128 -23.754 5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.398 -23.052 3.015 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.741 -23.620 3.079 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.154 -25.392 1.680 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.691 -25.763 2.436 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.381 -23.302 0.674 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.697 -24.875 -0.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.742 -23.675 0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.676 -25.069 1.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.369 -23.545 2.039 1.00 0.00 H new ATOM 416 N HIS A 29 -5.120 -27.358 6.459 1.00 0.00 N ATOM 417 CA HIS A 29 -5.241 -28.002 7.756 1.00 0.00 C ATOM 418 C HIS A 29 -3.850 -28.358 8.284 1.00 0.00 C ATOM 419 O HIS A 29 -3.719 -28.914 9.373 1.00 0.00 O ATOM 420 CB HIS A 29 -6.173 -29.212 7.677 1.00 0.00 C ATOM 421 CG HIS A 29 -5.530 -30.444 7.086 1.00 0.00 C ATOM 422 ND1 HIS A 29 -5.741 -30.847 5.779 1.00 0.00 N ATOM 423 CD2 HIS A 29 -4.680 -31.357 7.638 1.00 0.00 C ATOM 424 CE1 HIS A 29 -5.045 -31.953 5.564 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.388 -32.268 6.718 1.00 0.00 N ATOM 0 H HIS A 29 -5.100 -27.998 5.665 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.696 -27.313 8.467 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.532 -29.447 8.679 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.045 -28.948 7.079 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.308 -31.341 8.652 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.004 -32.508 4.638 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.774 -33.071 6.851 1.00 0.00 H new ATOM 433 N LYS A 30 -2.846 -28.023 7.487 1.00 0.00 N ATOM 434 CA LYS A 30 -1.469 -28.300 7.861 1.00 0.00 C ATOM 435 C LYS A 30 -0.995 -27.247 8.864 1.00 0.00 C ATOM 436 O LYS A 30 -1.642 -26.215 9.039 1.00 0.00 O ATOM 437 CB LYS A 30 -0.587 -28.404 6.615 1.00 0.00 C ATOM 438 CG LYS A 30 -0.293 -29.866 6.271 1.00 0.00 C ATOM 439 CD LYS A 30 0.700 -29.968 5.112 1.00 0.00 C ATOM 440 CE LYS A 30 1.068 -31.426 4.831 1.00 0.00 C ATOM 441 NZ LYS A 30 1.013 -31.704 3.378 1.00 0.00 N ATOM 0 H LYS A 30 -2.958 -27.562 6.584 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.396 -29.268 8.357 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.083 -27.921 5.773 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.349 -27.871 6.782 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.111 -30.375 7.146 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.220 -30.374 6.006 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.267 -29.520 4.218 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.600 -29.401 5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.069 -31.634 5.209 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.383 -32.089 5.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.266 -32.698 3.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.051 -31.525 3.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.684 -31.085 2.880 1.00 0.00 H new ATOM 455 N PRO A 31 0.160 -27.552 9.514 1.00 0.00 N ATOM 456 CA PRO A 31 0.728 -26.643 10.496 1.00 0.00 C ATOM 457 C PRO A 31 1.388 -25.442 9.814 1.00 0.00 C ATOM 458 O PRO A 31 0.800 -24.364 9.744 1.00 0.00 O ATOM 459 CB PRO A 31 1.710 -27.488 11.291 1.00 0.00 C ATOM 460 CG PRO A 31 1.999 -28.710 10.434 1.00 0.00 C ATOM 461 CD PRO A 31 0.953 -28.764 9.333 1.00 0.00 C ATOM 0 HA PRO A 31 -0.025 -26.208 11.152 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.624 -26.932 11.499 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.287 -27.777 12.253 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.000 -28.649 10.007 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.965 -29.617 11.038 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.417 -28.790 8.347 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.335 -29.658 9.418 1.00 0.00 H new ATOM 469 N GLY A 32 2.600 -25.669 9.330 1.00 0.00 N ATOM 470 CA GLY A 32 3.345 -24.620 8.657 1.00 0.00 C ATOM 471 C GLY A 32 2.834 -24.412 7.230 1.00 0.00 C ATOM 472 O GLY A 32 3.609 -24.452 6.276 1.00 0.00 O ATOM 0 H GLY A 32 3.085 -26.565 9.391 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.257 -23.689 9.218 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.404 -24.879 8.634 1.00 0.00 H new ATOM 476 N PHE A 33 1.530 -24.195 7.129 1.00 0.00 N ATOM 477 CA PHE A 33 0.906 -23.981 5.834 1.00 0.00 C ATOM 478 C PHE A 33 1.609 -22.862 5.064 1.00 0.00 C ATOM 479 O PHE A 33 1.825 -22.973 3.859 1.00 0.00 O ATOM 480 CB PHE A 33 -0.544 -23.569 6.100 1.00 0.00 C ATOM 481 CG PHE A 33 -1.325 -23.193 4.839 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.501 -24.110 3.850 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.842 -21.942 4.707 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.226 -23.761 2.680 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.567 -21.593 3.537 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.743 -22.510 2.548 1.00 0.00 C ATOM 0 H PHE A 33 0.889 -24.163 7.922 1.00 0.00 H new ATOM 0 HA PHE A 33 0.968 -24.890 5.236 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.058 -24.389 6.602 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.550 -22.721 6.785 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.090 -25.103 3.955 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.701 -21.214 5.492 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.367 -24.489 1.895 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.978 -20.600 3.432 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.294 -22.245 1.658 1.00 0.00 H new ATOM 496 N TRP A 34 1.947 -21.808 5.793 1.00 0.00 N ATOM 497 CA TRP A 34 2.621 -20.669 5.193 1.00 0.00 C ATOM 498 C TRP A 34 3.985 -21.141 4.686 1.00 0.00 C ATOM 499 O TRP A 34 4.359 -20.860 3.548 1.00 0.00 O ATOM 500 CB TRP A 34 2.721 -19.507 6.184 1.00 0.00 C ATOM 501 CG TRP A 34 1.383 -18.832 6.489 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.822 -18.615 7.686 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.454 -18.290 5.526 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.396 -17.976 7.566 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.626 -17.772 6.210 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.525 -18.240 4.122 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.717 -17.167 5.576 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.573 -17.632 3.503 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.669 -17.105 4.178 1.00 0.00 C ATOM 0 H TRP A 34 1.767 -21.719 6.793 1.00 0.00 H new ATOM 0 HA TRP A 34 2.050 -20.283 4.349 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.152 -19.874 7.116 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.410 -18.762 5.786 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.267 -18.904 8.627 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.013 -17.704 8.331 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.360 -18.639 3.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.551 -16.769 6.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.569 -17.567 2.425 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.479 -16.650 3.627 1.00 0.00 H new ATOM 520 N SER A 35 4.692 -21.849 5.554 1.00 0.00 N ATOM 521 CA SER A 35 6.006 -22.362 5.208 1.00 0.00 C ATOM 522 C SER A 35 5.923 -23.191 3.924 1.00 0.00 C ATOM 523 O SER A 35 6.859 -23.202 3.126 1.00 0.00 O ATOM 524 CB SER A 35 6.586 -23.204 6.346 1.00 0.00 C ATOM 525 OG SER A 35 6.306 -24.591 6.181 1.00 0.00 O ATOM 0 H SER A 35 4.379 -22.080 6.497 1.00 0.00 H new ATOM 0 HA SER A 35 6.671 -21.514 5.044 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.665 -23.055 6.393 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.175 -22.862 7.296 1.00 0.00 H new ATOM 0 HG SER A 35 5.337 -24.735 6.209 1.00 0.00 H new ATOM 531 N GLU A 36 4.794 -23.866 3.766 1.00 0.00 N ATOM 532 CA GLU A 36 4.576 -24.696 2.593 1.00 0.00 C ATOM 533 C GLU A 36 4.329 -23.821 1.363 1.00 0.00 C ATOM 534 O GLU A 36 5.110 -23.844 0.413 1.00 0.00 O ATOM 535 CB GLU A 36 3.416 -25.668 2.817 1.00 0.00 C ATOM 536 CG GLU A 36 3.783 -26.731 3.854 1.00 0.00 C ATOM 537 CD GLU A 36 3.011 -28.028 3.607 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.778 -27.929 3.426 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.670 -29.090 3.605 1.00 0.00 O ATOM 0 H GLU A 36 4.020 -23.855 4.431 1.00 0.00 H new ATOM 0 HA GLU A 36 5.474 -25.289 2.419 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.536 -25.118 3.150 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.153 -26.149 1.875 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.854 -26.928 3.814 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.564 -26.359 4.855 1.00 0.00 H new ATOM 546 N VAL A 37 3.238 -23.070 1.419 1.00 0.00 N ATOM 547 CA VAL A 37 2.878 -22.189 0.321 1.00 0.00 C ATOM 548 C VAL A 37 4.064 -21.279 -0.007 1.00 0.00 C ATOM 549 O VAL A 37 4.176 -20.779 -1.125 1.00 0.00 O ATOM 550 CB VAL A 37 1.606 -21.413 0.668 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.558 -22.332 1.298 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.920 -20.229 1.586 1.00 0.00 C ATOM 0 H VAL A 37 2.592 -23.054 2.208 1.00 0.00 H new ATOM 0 HA VAL A 37 2.655 -22.767 -0.576 1.00 0.00 H new ATOM 0 HB VAL A 37 1.191 -21.018 -0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.336 -21.755 1.535 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.302 -23.126 0.597 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.960 -22.770 2.212 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.999 -19.694 1.818 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.370 -20.594 2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.615 -19.555 1.086 1.00 0.00 H new ATOM 562 N ALA A 38 4.918 -21.092 0.989 1.00 0.00 N ATOM 563 CA ALA A 38 6.090 -20.250 0.820 1.00 0.00 C ATOM 564 C ALA A 38 7.132 -20.996 -0.016 1.00 0.00 C ATOM 565 O ALA A 38 8.000 -20.377 -0.629 1.00 0.00 O ATOM 566 CB ALA A 38 6.628 -19.843 2.193 1.00 0.00 C ATOM 0 H ALA A 38 4.822 -21.509 1.915 1.00 0.00 H new ATOM 0 HA ALA A 38 5.832 -19.335 0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.507 -19.211 2.067 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.860 -19.292 2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.900 -20.736 2.756 1.00 0.00 H new ATOM 572 N ALA A 39 7.011 -22.316 -0.014 1.00 0.00 N ATOM 573 CA ALA A 39 7.931 -23.153 -0.765 1.00 0.00 C ATOM 574 C ALA A 39 7.815 -22.823 -2.254 1.00 0.00 C ATOM 575 O ALA A 39 8.807 -22.488 -2.900 1.00 0.00 O ATOM 576 CB ALA A 39 7.640 -24.625 -0.469 1.00 0.00 C ATOM 0 H ALA A 39 6.290 -22.826 0.496 1.00 0.00 H new ATOM 0 HA ALA A 39 8.960 -22.958 -0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.330 -25.253 -1.032 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.766 -24.814 0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.616 -24.859 -0.760 1.00 0.00 H new ATOM 582 N ALA A 40 6.593 -22.929 -2.757 1.00 0.00 N ATOM 583 CA ALA A 40 6.334 -22.647 -4.159 1.00 0.00 C ATOM 584 C ALA A 40 6.346 -21.133 -4.380 1.00 0.00 C ATOM 585 O ALA A 40 6.596 -20.666 -5.490 1.00 0.00 O ATOM 586 CB ALA A 40 5.006 -23.286 -4.571 1.00 0.00 C ATOM 0 H ALA A 40 5.772 -23.206 -2.219 1.00 0.00 H new ATOM 0 HA ALA A 40 7.113 -23.078 -4.788 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.811 -23.075 -5.622 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.059 -24.364 -4.421 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.200 -22.875 -3.963 1.00 0.00 H new ATOM 592 N VAL A 41 6.073 -20.408 -3.305 1.00 0.00 N ATOM 593 CA VAL A 41 6.049 -18.956 -3.368 1.00 0.00 C ATOM 594 C VAL A 41 7.414 -18.409 -2.945 1.00 0.00 C ATOM 595 O VAL A 41 7.575 -17.203 -2.767 1.00 0.00 O ATOM 596 CB VAL A 41 4.898 -18.414 -2.517 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.936 -16.886 -2.453 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.549 -18.908 -3.042 1.00 0.00 C ATOM 0 H VAL A 41 5.867 -20.799 -2.386 1.00 0.00 H new ATOM 0 HA VAL A 41 5.866 -18.621 -4.389 1.00 0.00 H new ATOM 0 HB VAL A 41 5.022 -18.794 -1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.108 -16.527 -1.842 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.879 -16.564 -2.011 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.849 -16.477 -3.460 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.748 -18.509 -2.420 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.413 -18.571 -4.070 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.523 -19.997 -3.011 1.00 0.00 H new ATOM 608 N GLY A 42 8.362 -19.323 -2.797 1.00 0.00 N ATOM 609 CA GLY A 42 9.707 -18.948 -2.398 1.00 0.00 C ATOM 610 C GLY A 42 9.987 -17.479 -2.727 1.00 0.00 C ATOM 611 O GLY A 42 10.585 -16.763 -1.925 1.00 0.00 O ATOM 0 H GLY A 42 8.225 -20.323 -2.946 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.833 -19.115 -1.328 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.432 -19.583 -2.907 1.00 0.00 H new ATOM 615 N SER A 43 9.541 -17.075 -3.907 1.00 0.00 N ATOM 616 CA SER A 43 9.735 -15.706 -4.352 1.00 0.00 C ATOM 617 C SER A 43 9.537 -14.742 -3.180 1.00 0.00 C ATOM 618 O SER A 43 10.120 -13.659 -3.157 1.00 0.00 O ATOM 619 CB SER A 43 8.779 -15.356 -5.494 1.00 0.00 C ATOM 620 OG SER A 43 9.477 -15.025 -6.691 1.00 0.00 O ATOM 0 H SER A 43 9.046 -17.672 -4.569 1.00 0.00 H new ATOM 0 HA SER A 43 10.754 -15.610 -4.726 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.115 -16.200 -5.683 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.151 -14.516 -5.197 1.00 0.00 H new ATOM 0 HG SER A 43 8.832 -14.809 -7.397 1.00 0.00 H new ATOM 626 N ARG A 44 8.713 -15.171 -2.235 1.00 0.00 N ATOM 627 CA ARG A 44 8.430 -14.360 -1.063 1.00 0.00 C ATOM 628 C ARG A 44 8.551 -15.203 0.207 1.00 0.00 C ATOM 629 O ARG A 44 8.916 -16.376 0.146 1.00 0.00 O ATOM 630 CB ARG A 44 7.026 -13.757 -1.136 1.00 0.00 C ATOM 631 CG ARG A 44 6.814 -13.018 -2.459 1.00 0.00 C ATOM 632 CD ARG A 44 6.775 -11.504 -2.241 1.00 0.00 C ATOM 633 NE ARG A 44 6.358 -10.824 -3.488 1.00 0.00 N ATOM 634 CZ ARG A 44 6.369 -9.495 -3.658 1.00 0.00 C ATOM 635 NH1 ARG A 44 6.776 -8.696 -2.663 1.00 0.00 N ATOM 636 NH2 ARG A 44 5.973 -8.966 -4.824 1.00 0.00 N ATOM 0 H ARG A 44 8.232 -16.070 -2.257 1.00 0.00 H new ATOM 0 HA ARG A 44 9.159 -13.550 -1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.282 -14.547 -1.033 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.878 -13.069 -0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.617 -13.269 -3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.882 -13.347 -2.918 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.082 -11.262 -1.436 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.758 -11.147 -1.933 1.00 0.00 H new ATOM 0 HE ARG A 44 6.043 -11.403 -4.266 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.078 -9.099 -1.776 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.784 -7.684 -2.792 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.663 -9.575 -5.581 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.981 -7.954 -4.954 1.00 0.00 H new ATOM 650 N SER A 45 8.236 -14.573 1.330 1.00 0.00 N ATOM 651 CA SER A 45 8.305 -15.251 2.613 1.00 0.00 C ATOM 652 C SER A 45 6.927 -15.800 2.989 1.00 0.00 C ATOM 653 O SER A 45 5.914 -15.379 2.433 1.00 0.00 O ATOM 654 CB SER A 45 8.817 -14.310 3.706 1.00 0.00 C ATOM 655 OG SER A 45 8.986 -12.978 3.228 1.00 0.00 O ATOM 0 H SER A 45 7.932 -13.600 1.377 1.00 0.00 H new ATOM 0 HA SER A 45 9.008 -16.079 2.525 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.116 -14.309 4.541 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.768 -14.681 4.088 1.00 0.00 H new ATOM 0 HG SER A 45 9.312 -12.408 3.956 1.00 0.00 H new ATOM 661 N PRO A 46 6.935 -16.758 3.954 1.00 0.00 N ATOM 662 CA PRO A 46 5.698 -17.370 4.411 1.00 0.00 C ATOM 663 C PRO A 46 4.915 -16.415 5.315 1.00 0.00 C ATOM 664 O PRO A 46 3.689 -16.487 5.386 1.00 0.00 O ATOM 665 CB PRO A 46 6.128 -18.642 5.122 1.00 0.00 C ATOM 666 CG PRO A 46 7.603 -18.463 5.443 1.00 0.00 C ATOM 667 CD PRO A 46 8.115 -17.282 4.635 1.00 0.00 C ATOM 0 HA PRO A 46 5.014 -17.598 3.593 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.547 -18.797 6.031 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.969 -19.515 4.490 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.743 -18.286 6.509 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.160 -19.366 5.194 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.568 -16.528 5.279 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.879 -17.592 3.922 1.00 0.00 H new ATOM 675 N GLU A 47 5.656 -15.543 5.984 1.00 0.00 N ATOM 676 CA GLU A 47 5.047 -14.576 6.880 1.00 0.00 C ATOM 677 C GLU A 47 4.325 -13.490 6.078 1.00 0.00 C ATOM 678 O GLU A 47 3.435 -12.818 6.598 1.00 0.00 O ATOM 679 CB GLU A 47 6.090 -13.964 7.817 1.00 0.00 C ATOM 680 CG GLU A 47 6.656 -15.018 8.771 1.00 0.00 C ATOM 681 CD GLU A 47 6.446 -14.606 10.229 1.00 0.00 C ATOM 682 OE1 GLU A 47 5.268 -14.423 10.604 1.00 0.00 O ATOM 683 OE2 GLU A 47 7.469 -14.484 10.937 1.00 0.00 O ATOM 0 H GLU A 47 6.673 -15.487 5.923 1.00 0.00 H new ATOM 0 HA GLU A 47 4.312 -15.094 7.497 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.899 -13.527 7.231 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.638 -13.154 8.390 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.172 -15.977 8.587 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.720 -15.155 8.578 1.00 0.00 H new ATOM 690 N GLU A 48 4.736 -13.353 4.826 1.00 0.00 N ATOM 691 CA GLU A 48 4.140 -12.360 3.948 1.00 0.00 C ATOM 692 C GLU A 48 2.911 -12.942 3.247 1.00 0.00 C ATOM 693 O GLU A 48 1.945 -12.227 2.985 1.00 0.00 O ATOM 694 CB GLU A 48 5.160 -11.846 2.930 1.00 0.00 C ATOM 695 CG GLU A 48 6.341 -11.171 3.631 1.00 0.00 C ATOM 696 CD GLU A 48 5.976 -9.753 4.077 1.00 0.00 C ATOM 697 OE1 GLU A 48 4.863 -9.600 4.624 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.818 -8.855 3.861 1.00 0.00 O ATOM 0 H GLU A 48 5.474 -13.913 4.399 1.00 0.00 H new ATOM 0 HA GLU A 48 3.821 -11.512 4.554 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.520 -12.675 2.320 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.680 -11.138 2.255 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.641 -11.762 4.496 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.197 -11.135 2.957 1.00 0.00 H new ATOM 705 N CYS A 49 2.988 -14.234 2.962 1.00 0.00 N ATOM 706 CA CYS A 49 1.894 -14.919 2.296 1.00 0.00 C ATOM 707 C CYS A 49 0.621 -14.705 3.118 1.00 0.00 C ATOM 708 O CYS A 49 -0.482 -14.716 2.574 1.00 0.00 O ATOM 709 CB CYS A 49 2.198 -16.405 2.092 1.00 0.00 C ATOM 710 SG CYS A 49 3.757 -16.602 1.155 1.00 0.00 S ATOM 0 H CYS A 49 3.791 -14.824 3.180 1.00 0.00 H new ATOM 0 HA CYS A 49 1.755 -14.503 1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.279 -16.904 3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.378 -16.882 1.555 1.00 0.00 H new ATOM 0 HG CYS A 49 4.657 -15.796 1.635 1.00 0.00 H new ATOM 716 N GLN A 50 0.817 -14.515 4.414 1.00 0.00 N ATOM 717 CA GLN A 50 -0.301 -14.298 5.317 1.00 0.00 C ATOM 718 C GLN A 50 -0.809 -12.860 5.197 1.00 0.00 C ATOM 719 O GLN A 50 -1.990 -12.634 4.938 1.00 0.00 O ATOM 720 CB GLN A 50 0.088 -14.624 6.760 1.00 0.00 C ATOM 721 CG GLN A 50 -1.047 -14.276 7.726 1.00 0.00 C ATOM 722 CD GLN A 50 -0.572 -14.347 9.178 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.627 -15.379 9.826 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.104 -13.196 9.652 1.00 0.00 N ATOM 0 H GLN A 50 1.734 -14.507 4.861 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.109 -14.973 5.032 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.330 -15.683 6.845 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.986 -14.069 7.033 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.419 -13.275 7.510 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.879 -14.964 7.578 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.086 -12.369 9.056 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.237 -13.141 10.612 1.00 0.00 H new ATOM 733 N ARG A 51 0.109 -11.924 5.391 1.00 0.00 N ATOM 734 CA ARG A 51 -0.230 -10.514 5.308 1.00 0.00 C ATOM 735 C ARG A 51 -0.946 -10.217 3.988 1.00 0.00 C ATOM 736 O ARG A 51 -1.935 -9.486 3.965 1.00 0.00 O ATOM 737 CB ARG A 51 1.021 -9.639 5.409 1.00 0.00 C ATOM 738 CG ARG A 51 1.077 -8.917 6.757 1.00 0.00 C ATOM 739 CD ARG A 51 2.480 -8.994 7.362 1.00 0.00 C ATOM 740 NE ARG A 51 2.494 -8.348 8.693 1.00 0.00 N ATOM 741 CZ ARG A 51 2.380 -7.027 8.888 1.00 0.00 C ATOM 742 NH1 ARG A 51 2.245 -6.204 7.838 1.00 0.00 N ATOM 743 NH2 ARG A 51 2.403 -6.528 10.131 1.00 0.00 N ATOM 0 H ARG A 51 1.088 -12.115 5.606 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.890 -10.282 6.144 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.911 -10.255 5.285 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.024 -8.908 4.600 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.790 -7.874 6.627 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.356 -9.363 7.443 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.790 -10.035 7.451 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.196 -8.503 6.703 1.00 0.00 H new ATOM 0 HE ARG A 51 2.597 -8.945 9.513 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.229 -6.583 6.891 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.158 -5.199 7.986 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.507 -7.154 10.930 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.316 -5.522 10.279 1.00 0.00 H new ATOM 757 N LYS A 52 -0.419 -10.800 2.922 1.00 0.00 N ATOM 758 CA LYS A 52 -0.995 -10.607 1.602 1.00 0.00 C ATOM 759 C LYS A 52 -2.428 -11.144 1.592 1.00 0.00 C ATOM 760 O LYS A 52 -3.375 -10.392 1.366 1.00 0.00 O ATOM 761 CB LYS A 52 -0.098 -11.229 0.530 1.00 0.00 C ATOM 762 CG LYS A 52 -0.832 -11.328 -0.809 1.00 0.00 C ATOM 763 CD LYS A 52 -1.149 -9.938 -1.365 1.00 0.00 C ATOM 764 CE LYS A 52 -0.257 -9.610 -2.564 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.065 -9.059 -3.675 1.00 0.00 N ATOM 0 H LYS A 52 0.401 -11.406 2.945 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.050 -9.545 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.803 -10.628 0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.221 -12.222 0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.220 -11.878 -1.523 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.756 -11.892 -0.680 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.196 -9.892 -1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.006 -9.190 -0.586 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.507 -8.890 -2.270 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.262 -10.509 -2.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.928 -9.641 -4.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.070 -9.065 -3.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.765 -8.083 -3.872 1.00 0.00 H new