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= -4.25! C(o=-4.3!,f=-14!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.331 K(o=-0.33,f=-0.89) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.884 X(o=-0.88,f=-1) 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= -1.66! C(o=-1.7!,f=-2.8!) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 1.15 (180deg=1.06) USER MOD Single : A 35 SER OG : rot -82:sc= 1.24 USER MOD Single : A 43 SER OG : rot -173:sc= 0.00197 USER MOD Single : A 45 SER OG : rot -170:sc= -2.98! USER MOD Single : A 49 CYS SG : rot 60:sc= 0.534 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -122:sc= -3.1! (180deg=-4.44!) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 1.986 -7.750 -5.011 1.00 0.00 N ATOM 116 CA TRP A 11 2.540 -8.968 -5.578 1.00 0.00 C ATOM 117 C TRP A 11 2.166 -9.012 -7.061 1.00 0.00 C ATOM 118 O TRP A 11 1.405 -8.172 -7.538 1.00 0.00 O ATOM 119 CB TRP A 11 2.062 -10.198 -4.805 1.00 0.00 C ATOM 120 CG TRP A 11 2.663 -10.325 -3.403 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.116 -9.346 -2.609 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.858 -11.545 -2.658 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.588 -9.843 -1.411 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.426 -11.224 -1.442 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.565 -12.877 -3.000 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.749 -12.178 -0.471 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.894 -13.819 -2.019 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.466 -13.512 -0.790 1.00 0.00 C ATOM 0 HA TRP A 11 3.627 -8.974 -5.493 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.976 -10.162 -4.722 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.309 -11.092 -5.377 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.112 -8.299 -2.873 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.983 -9.298 -0.644 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.121 -13.151 -3.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.193 -11.901 0.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.689 -14.858 -2.232 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.691 -14.298 -0.085 1.00 0.00 H new ATOM 139 N ASN A 12 2.719 -10.000 -7.749 1.00 0.00 N ATOM 140 CA ASN A 12 2.454 -10.164 -9.168 1.00 0.00 C ATOM 141 C ASN A 12 1.799 -11.527 -9.405 1.00 0.00 C ATOM 142 O ASN A 12 1.912 -12.427 -8.575 1.00 0.00 O ATOM 143 CB ASN A 12 3.749 -10.114 -9.980 1.00 0.00 C ATOM 144 CG ASN A 12 4.704 -11.233 -9.559 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.323 -12.205 -8.927 1.00 0.00 O ATOM 146 ND2 ASN A 12 5.963 -11.042 -9.943 1.00 0.00 N ATOM 0 H ASN A 12 3.350 -10.695 -7.350 1.00 0.00 H new ATOM 0 HA ASN A 12 1.799 -9.352 -9.485 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.520 -10.206 -11.042 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.232 -9.147 -9.841 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.677 -11.732 -9.710 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.214 -10.206 -10.470 1.00 0.00 H new ATOM 153 N GLU A 13 1.130 -11.635 -10.543 1.00 0.00 N ATOM 154 CA GLU A 13 0.457 -12.873 -10.901 1.00 0.00 C ATOM 155 C GLU A 13 1.386 -14.067 -10.672 1.00 0.00 C ATOM 156 O GLU A 13 0.923 -15.189 -10.473 1.00 0.00 O ATOM 157 CB GLU A 13 -0.035 -12.831 -12.349 1.00 0.00 C ATOM 158 CG GLU A 13 -1.341 -13.613 -12.507 1.00 0.00 C ATOM 159 CD GLU A 13 -2.402 -12.770 -13.216 1.00 0.00 C ATOM 160 OE1 GLU A 13 -2.111 -12.325 -14.348 1.00 0.00 O ATOM 161 OE2 GLU A 13 -3.481 -12.590 -12.612 1.00 0.00 O ATOM 0 H GLU A 13 1.039 -10.886 -11.229 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.416 -12.988 -10.259 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.187 -11.796 -12.655 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.726 -13.250 -13.008 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.157 -14.525 -13.075 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.708 -13.917 -11.527 1.00 0.00 H new ATOM 168 N LYS A 14 2.680 -13.785 -10.708 1.00 0.00 N ATOM 169 CA LYS A 14 3.678 -14.822 -10.506 1.00 0.00 C ATOM 170 C LYS A 14 3.552 -15.376 -9.086 1.00 0.00 C ATOM 171 O LYS A 14 3.527 -16.590 -8.890 1.00 0.00 O ATOM 172 CB LYS A 14 5.075 -14.292 -10.838 1.00 0.00 C ATOM 173 CG LYS A 14 5.569 -14.850 -12.175 1.00 0.00 C ATOM 174 CD LYS A 14 7.036 -14.486 -12.412 1.00 0.00 C ATOM 175 CE LYS A 14 7.157 -13.278 -13.343 1.00 0.00 C ATOM 176 NZ LYS A 14 8.106 -12.288 -12.787 1.00 0.00 N ATOM 0 H LYS A 14 3.061 -12.853 -10.874 1.00 0.00 H new ATOM 0 HA LYS A 14 3.507 -15.654 -11.189 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.054 -13.203 -10.880 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.771 -14.568 -10.045 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.453 -15.934 -12.186 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.957 -14.456 -12.986 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.518 -14.266 -11.460 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.560 -15.338 -12.845 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.496 -13.602 -14.327 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.179 -12.817 -13.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.176 -11.475 -13.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.767 -11.966 -11.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.043 -12.727 -12.680 1.00 0.00 H new ATOM 190 N GLU A 15 3.476 -14.460 -8.132 1.00 0.00 N ATOM 191 CA GLU A 15 3.354 -14.842 -6.736 1.00 0.00 C ATOM 192 C GLU A 15 1.917 -15.267 -6.426 1.00 0.00 C ATOM 193 O GLU A 15 1.685 -16.366 -5.924 1.00 0.00 O ATOM 194 CB GLU A 15 3.800 -13.705 -5.815 1.00 0.00 C ATOM 195 CG GLU A 15 5.246 -13.299 -6.105 1.00 0.00 C ATOM 196 CD GLU A 15 6.012 -14.441 -6.776 1.00 0.00 C ATOM 197 OE1 GLU A 15 6.158 -15.492 -6.114 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.434 -14.238 -7.935 1.00 0.00 O ATOM 0 H GLU A 15 3.497 -13.454 -8.299 1.00 0.00 H new ATOM 0 HA GLU A 15 4.011 -15.692 -6.553 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.143 -12.845 -5.949 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.708 -14.018 -4.775 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.258 -12.420 -6.749 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.743 -13.020 -5.176 1.00 0.00 H new ATOM 205 N LEU A 16 0.989 -14.374 -6.738 1.00 0.00 N ATOM 206 CA LEU A 16 -0.419 -14.642 -6.499 1.00 0.00 C ATOM 207 C LEU A 16 -0.726 -16.096 -6.867 1.00 0.00 C ATOM 208 O LEU A 16 -1.054 -16.903 -5.999 1.00 0.00 O ATOM 209 CB LEU A 16 -1.291 -13.624 -7.236 1.00 0.00 C ATOM 210 CG LEU A 16 -1.490 -12.279 -6.535 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.980 -12.477 -5.099 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.215 -11.436 -6.594 1.00 0.00 C ATOM 0 H LEU A 16 1.185 -13.464 -7.154 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.656 -14.523 -5.442 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.850 -13.439 -8.215 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.271 -14.071 -7.407 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.265 -11.728 -7.067 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.114 -11.506 -4.623 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.931 -13.010 -5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.245 -13.057 -4.540 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.384 -10.485 -6.088 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.597 -11.970 -6.101 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.051 -11.251 -7.635 1.00 0.00 H new ATOM 224 N GLN A 17 -0.608 -16.384 -8.155 1.00 0.00 N ATOM 225 CA GLN A 17 -0.869 -17.726 -8.648 1.00 0.00 C ATOM 226 C GLN A 17 -0.187 -18.762 -7.752 1.00 0.00 C ATOM 227 O GLN A 17 -0.765 -19.807 -7.454 1.00 0.00 O ATOM 228 CB GLN A 17 -0.415 -17.874 -10.101 1.00 0.00 C ATOM 229 CG GLN A 17 1.106 -18.022 -10.188 1.00 0.00 C ATOM 230 CD GLN A 17 1.559 -18.174 -11.642 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.772 -18.412 -12.543 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.869 -18.024 -11.818 1.00 0.00 N ATOM 0 H GLN A 17 -0.335 -15.711 -8.872 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.945 -17.900 -8.619 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.895 -18.744 -10.549 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.733 -17.004 -10.675 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.586 -17.150 -9.743 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.424 -18.890 -9.611 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.471 -17.826 -11.019 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.271 -18.107 -12.752 1.00 0.00 H new ATOM 241 N LYS A 18 1.032 -18.438 -7.348 1.00 0.00 N ATOM 242 CA LYS A 18 1.799 -19.328 -6.492 1.00 0.00 C ATOM 243 C LYS A 18 1.113 -19.433 -5.128 1.00 0.00 C ATOM 244 O LYS A 18 0.860 -20.533 -4.640 1.00 0.00 O ATOM 245 CB LYS A 18 3.257 -18.871 -6.414 1.00 0.00 C ATOM 246 CG LYS A 18 4.043 -19.333 -7.643 1.00 0.00 C ATOM 247 CD LYS A 18 5.549 -19.181 -7.420 1.00 0.00 C ATOM 248 CE LYS A 18 6.105 -17.998 -8.215 1.00 0.00 C ATOM 249 NZ LYS A 18 7.584 -18.047 -8.251 1.00 0.00 N ATOM 0 H LYS A 18 1.508 -17.571 -7.597 1.00 0.00 H new ATOM 0 HA LYS A 18 1.826 -20.333 -6.914 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.298 -17.784 -6.339 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.719 -19.270 -5.511 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.807 -20.375 -7.859 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.740 -18.750 -8.513 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.750 -19.037 -6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.059 -20.097 -7.720 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.710 -18.017 -9.231 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.777 -17.062 -7.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.945 -17.237 -8.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.956 -18.007 -7.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.891 -18.932 -8.703 1.00 0.00 H new ATOM 263 N LEU A 19 0.833 -18.273 -4.552 1.00 0.00 N ATOM 264 CA LEU A 19 0.182 -18.221 -3.254 1.00 0.00 C ATOM 265 C LEU A 19 -1.124 -19.015 -3.311 1.00 0.00 C ATOM 266 O LEU A 19 -1.327 -19.941 -2.527 1.00 0.00 O ATOM 267 CB LEU A 19 0.000 -16.770 -2.804 1.00 0.00 C ATOM 268 CG LEU A 19 -0.900 -16.554 -1.586 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.229 -17.065 -0.310 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.316 -15.086 -1.465 1.00 0.00 C ATOM 0 H LEU A 19 1.045 -17.363 -4.960 1.00 0.00 H new ATOM 0 HA LEU A 19 0.808 -18.690 -2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.983 -16.353 -2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.408 -16.200 -3.639 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.810 -17.137 -1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.890 -16.899 0.540 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.025 -18.131 -0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.707 -16.529 -0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.955 -14.960 -0.591 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.428 -14.464 -1.358 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.862 -14.788 -2.360 1.00 0.00 H new ATOM 282 N HIS A 20 -1.976 -18.625 -4.247 1.00 0.00 N ATOM 283 CA HIS A 20 -3.258 -19.289 -4.417 1.00 0.00 C ATOM 284 C HIS A 20 -3.031 -20.771 -4.722 1.00 0.00 C ATOM 285 O HIS A 20 -3.494 -21.639 -3.983 1.00 0.00 O ATOM 286 CB HIS A 20 -4.097 -18.586 -5.486 1.00 0.00 C ATOM 287 CG HIS A 20 -4.466 -17.163 -5.139 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.771 -16.702 -5.154 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.688 -16.106 -4.768 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.767 -15.424 -4.806 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.475 -15.056 -4.568 1.00 0.00 N ATOM 0 H HIS A 20 -1.804 -17.857 -4.896 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.829 -19.227 -3.491 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.545 -18.589 -6.426 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.010 -19.158 -5.651 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.596 -17.253 -5.393 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.614 -16.121 -4.656 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.634 -14.785 -4.725 1.00 0.00 H new ATOM 299 N CYS A 21 -2.318 -21.016 -5.812 1.00 0.00 N ATOM 300 CA CYS A 21 -2.024 -22.378 -6.223 1.00 0.00 C ATOM 301 C CYS A 21 -1.620 -23.178 -4.983 1.00 0.00 C ATOM 302 O CYS A 21 -2.366 -24.043 -4.527 1.00 0.00 O ATOM 303 CB CYS A 21 -0.946 -22.422 -7.307 1.00 0.00 C ATOM 304 SG CYS A 21 -0.647 -24.152 -7.824 1.00 0.00 S ATOM 0 H CYS A 21 -1.936 -20.294 -6.423 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.912 -22.825 -6.669 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.257 -21.826 -8.165 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.023 -21.982 -6.931 1.00 0.00 H new ATOM 0 HG CYS A 21 0.269 -24.177 -8.746 1.00 0.00 H new ATOM 310 N ALA A 22 -0.439 -22.861 -4.473 1.00 0.00 N ATOM 311 CA ALA A 22 0.074 -23.539 -3.295 1.00 0.00 C ATOM 312 C ALA A 22 -1.039 -23.651 -2.251 1.00 0.00 C ATOM 313 O ALA A 22 -1.367 -24.749 -1.803 1.00 0.00 O ATOM 314 CB ALA A 22 1.297 -22.787 -2.764 1.00 0.00 C ATOM 0 H ALA A 22 0.177 -22.143 -4.854 1.00 0.00 H new ATOM 0 HA ALA A 22 0.396 -24.550 -3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.682 -23.296 -1.880 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.070 -22.760 -3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.012 -21.768 -2.501 1.00 0.00 H new ATOM 320 N PHE A 23 -1.590 -22.500 -1.894 1.00 0.00 N ATOM 321 CA PHE A 23 -2.660 -22.455 -0.912 1.00 0.00 C ATOM 322 C PHE A 23 -3.755 -23.471 -1.246 1.00 0.00 C ATOM 323 O PHE A 23 -4.388 -24.025 -0.349 1.00 0.00 O ATOM 324 CB PHE A 23 -3.255 -21.047 -0.962 1.00 0.00 C ATOM 325 CG PHE A 23 -4.651 -20.939 -0.345 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.749 -21.233 -1.092 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.794 -20.548 0.950 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.045 -21.132 -0.519 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.089 -20.448 1.522 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.187 -20.742 0.776 1.00 0.00 C ATOM 0 H PHE A 23 -1.315 -21.591 -2.267 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.268 -22.696 0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.585 -20.362 -0.442 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.302 -20.720 -2.001 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.636 -21.543 -2.120 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.922 -20.314 1.543 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.917 -21.365 -1.112 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.202 -20.138 2.550 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.172 -20.666 1.212 1.00 0.00 H new ATOM 340 N ALA A 24 -3.944 -23.684 -2.540 1.00 0.00 N ATOM 341 CA ALA A 24 -4.951 -24.623 -3.005 1.00 0.00 C ATOM 342 C ALA A 24 -4.374 -26.040 -2.974 1.00 0.00 C ATOM 343 O ALA A 24 -4.939 -26.930 -2.341 1.00 0.00 O ATOM 344 CB ALA A 24 -5.423 -24.216 -4.402 1.00 0.00 C ATOM 0 H ALA A 24 -3.417 -23.222 -3.281 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.822 -24.607 -2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.178 -24.920 -4.750 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.851 -23.214 -4.364 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.576 -24.223 -5.088 1.00 0.00 H new ATOM 350 N SER A 25 -3.256 -26.204 -3.665 1.00 0.00 N ATOM 351 CA SER A 25 -2.596 -27.498 -3.725 1.00 0.00 C ATOM 352 C SER A 25 -2.364 -28.032 -2.310 1.00 0.00 C ATOM 353 O SER A 25 -2.774 -29.147 -1.989 1.00 0.00 O ATOM 354 CB SER A 25 -1.270 -27.405 -4.482 1.00 0.00 C ATOM 355 OG SER A 25 -0.971 -28.608 -5.184 1.00 0.00 O ATOM 0 H SER A 25 -2.790 -25.463 -4.188 1.00 0.00 H new ATOM 0 HA SER A 25 -3.244 -28.188 -4.265 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.312 -26.575 -5.187 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.466 -27.186 -3.779 1.00 0.00 H new ATOM 0 HG SER A 25 -0.118 -28.508 -5.656 1.00 0.00 H new ATOM 361 N LEU A 26 -1.707 -27.213 -1.503 1.00 0.00 N ATOM 362 CA LEU A 26 -1.415 -27.589 -0.130 1.00 0.00 C ATOM 363 C LEU A 26 -2.650 -27.337 0.737 1.00 0.00 C ATOM 364 O LEU A 26 -3.381 -26.372 0.517 1.00 0.00 O ATOM 365 CB LEU A 26 -0.158 -26.872 0.367 1.00 0.00 C ATOM 366 CG LEU A 26 1.168 -27.355 -0.224 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.199 -26.226 -0.254 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.686 -28.585 0.525 1.00 0.00 C ATOM 0 H LEU A 26 -1.368 -26.290 -1.773 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.192 -28.654 -0.066 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.262 -25.808 0.153 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.109 -26.976 1.451 1.00 0.00 H new ATOM 0 HG LEU A 26 0.992 -27.657 -1.256 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.132 -26.597 -0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.823 -25.406 -0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.378 -25.870 0.760 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.630 -28.908 0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.842 -28.333 1.574 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.956 -29.391 0.450 1.00 0.00 H new ATOM 380 N PRO A 27 -2.851 -28.245 1.730 1.00 0.00 N ATOM 381 CA PRO A 27 -3.985 -28.130 2.631 1.00 0.00 C ATOM 382 C PRO A 27 -3.764 -27.012 3.651 1.00 0.00 C ATOM 383 O PRO A 27 -2.625 -26.648 3.942 1.00 0.00 O ATOM 384 CB PRO A 27 -4.118 -29.502 3.273 1.00 0.00 C ATOM 385 CG PRO A 27 -2.780 -30.192 3.061 1.00 0.00 C ATOM 386 CD PRO A 27 -2.006 -29.400 2.020 1.00 0.00 C ATOM 0 HA PRO A 27 -4.905 -27.855 2.116 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.349 -29.416 4.335 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.928 -30.071 2.816 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.223 -30.239 3.997 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.929 -31.219 2.726 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.032 -29.093 2.400 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.826 -29.994 1.124 1.00 0.00 H new ATOM 394 N LYS A 28 -4.871 -26.497 4.167 1.00 0.00 N ATOM 395 CA LYS A 28 -4.812 -25.428 5.148 1.00 0.00 C ATOM 396 C LYS A 28 -4.821 -26.031 6.555 1.00 0.00 C ATOM 397 O LYS A 28 -4.543 -25.338 7.533 1.00 0.00 O ATOM 398 CB LYS A 28 -5.934 -24.416 4.906 1.00 0.00 C ATOM 399 CG LYS A 28 -5.768 -23.727 3.551 1.00 0.00 C ATOM 400 CD LYS A 28 -6.202 -24.649 2.409 1.00 0.00 C ATOM 401 CE LYS A 28 -7.080 -23.901 1.404 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.005 -24.837 0.727 1.00 0.00 N ATOM 0 H LYS A 28 -5.814 -26.801 3.924 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.882 -24.869 5.046 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.899 -24.921 4.945 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.933 -23.669 5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.360 -22.812 3.529 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.727 -23.436 3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.322 -25.046 1.903 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.750 -25.501 2.813 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.649 -23.125 1.916 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.453 -23.402 0.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.594 -24.313 0.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.457 -25.562 0.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.615 -25.294 1.434 1.00 0.00 H new ATOM 416 N HIS A 29 -5.142 -27.315 6.611 1.00 0.00 N ATOM 417 CA HIS A 29 -5.190 -28.019 7.881 1.00 0.00 C ATOM 418 C HIS A 29 -3.767 -28.297 8.368 1.00 0.00 C ATOM 419 O HIS A 29 -3.569 -28.739 9.499 1.00 0.00 O ATOM 420 CB HIS A 29 -6.037 -29.288 7.767 1.00 0.00 C ATOM 421 CG HIS A 29 -5.297 -30.470 7.188 1.00 0.00 C ATOM 422 ND1 HIS A 29 -5.380 -30.825 5.853 1.00 0.00 N ATOM 423 CD2 HIS A 29 -4.460 -31.372 7.775 1.00 0.00 C ATOM 424 CE1 HIS A 29 -4.623 -31.895 5.657 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.055 -32.233 6.850 1.00 0.00 N ATOM 0 H HIS A 29 -5.371 -27.886 5.798 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.677 -27.394 8.629 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.409 -29.554 8.756 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -6.907 -29.077 7.145 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.175 -31.384 8.817 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.481 -32.409 4.718 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.423 -33.018 7.006 1.00 0.00 H new ATOM 433 N LYS A 30 -2.812 -28.028 7.490 1.00 0.00 N ATOM 434 CA LYS A 30 -1.413 -28.244 7.816 1.00 0.00 C ATOM 435 C LYS A 30 -0.957 -27.182 8.818 1.00 0.00 C ATOM 436 O LYS A 30 -1.591 -26.137 8.952 1.00 0.00 O ATOM 437 CB LYS A 30 -0.567 -28.290 6.542 1.00 0.00 C ATOM 438 CG LYS A 30 -0.202 -29.731 6.178 1.00 0.00 C ATOM 439 CD LYS A 30 1.056 -29.775 5.308 1.00 0.00 C ATOM 440 CE LYS A 30 1.524 -31.216 5.094 1.00 0.00 C ATOM 441 NZ LYS A 30 2.974 -31.335 5.366 1.00 0.00 N ATOM 0 H LYS A 30 -2.980 -27.662 6.553 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.279 -29.214 8.296 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.116 -27.831 5.720 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.342 -27.705 6.683 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.040 -30.310 7.087 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.032 -30.197 5.647 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.853 -29.308 4.344 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.850 -29.197 5.781 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.969 -31.886 5.750 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.313 -31.525 4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.313 -32.263 5.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.485 -30.583 4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.144 -31.243 6.388 1.00 0.00 H new ATOM 455 N PRO A 31 0.168 -27.494 9.515 1.00 0.00 N ATOM 456 CA PRO A 31 0.716 -26.579 10.502 1.00 0.00 C ATOM 457 C PRO A 31 1.421 -25.401 9.825 1.00 0.00 C ATOM 458 O PRO A 31 0.900 -24.287 9.810 1.00 0.00 O ATOM 459 CB PRO A 31 1.653 -27.426 11.347 1.00 0.00 C ATOM 460 CG PRO A 31 1.951 -28.667 10.522 1.00 0.00 C ATOM 461 CD PRO A 31 0.945 -28.723 9.384 1.00 0.00 C ATOM 0 HA PRO A 31 -0.053 -26.120 11.123 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.569 -26.882 11.579 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.190 -27.691 12.298 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.968 -28.630 10.131 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.879 -29.562 11.140 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.444 -28.775 8.416 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.308 -29.604 9.461 1.00 0.00 H new ATOM 469 N GLY A 32 2.594 -25.689 9.281 1.00 0.00 N ATOM 470 CA GLY A 32 3.376 -24.668 8.605 1.00 0.00 C ATOM 471 C GLY A 32 2.858 -24.433 7.184 1.00 0.00 C ATOM 472 O GLY A 32 3.631 -24.450 6.228 1.00 0.00 O ATOM 0 H GLY A 32 3.022 -26.615 9.295 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.332 -23.737 9.171 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.423 -24.970 8.569 1.00 0.00 H new ATOM 476 N PHE A 33 1.554 -24.218 7.092 1.00 0.00 N ATOM 477 CA PHE A 33 0.924 -23.980 5.805 1.00 0.00 C ATOM 478 C PHE A 33 1.639 -22.862 5.043 1.00 0.00 C ATOM 479 O PHE A 33 1.906 -22.992 3.849 1.00 0.00 O ATOM 480 CB PHE A 33 -0.517 -23.548 6.085 1.00 0.00 C ATOM 481 CG PHE A 33 -1.311 -23.178 4.830 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.490 -24.096 3.843 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.837 -21.930 4.702 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.226 -23.752 2.679 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.573 -21.586 3.538 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.752 -22.504 2.551 1.00 0.00 C ATOM 0 H PHE A 33 0.916 -24.204 7.888 1.00 0.00 H new ATOM 0 HA PHE A 33 0.967 -24.884 5.197 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.033 -24.356 6.604 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.504 -22.692 6.760 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.072 -25.087 3.945 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.695 -21.201 5.486 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.368 -24.481 1.895 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.991 -20.595 3.436 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.312 -22.242 1.665 1.00 0.00 H new ATOM 496 N TRP A 34 1.930 -21.789 5.764 1.00 0.00 N ATOM 497 CA TRP A 34 2.609 -20.650 5.171 1.00 0.00 C ATOM 498 C TRP A 34 3.981 -21.119 4.683 1.00 0.00 C ATOM 499 O TRP A 34 4.373 -20.833 3.553 1.00 0.00 O ATOM 500 CB TRP A 34 2.692 -19.485 6.160 1.00 0.00 C ATOM 501 CG TRP A 34 1.349 -18.805 6.434 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.765 -18.579 7.618 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.441 -18.267 5.449 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.448 -17.938 7.470 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.651 -17.742 6.109 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.540 -18.226 4.047 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.728 -17.138 5.449 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.545 -17.619 3.403 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.652 -17.085 4.052 1.00 0.00 C ATOM 0 H TRP A 34 1.708 -21.685 6.754 1.00 0.00 H new ATOM 0 HA TRP A 34 2.048 -20.268 4.318 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.102 -19.850 7.102 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.391 -18.743 5.774 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.190 -18.863 8.569 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.079 -17.659 8.221 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.385 -18.630 3.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.572 -16.735 5.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.520 -17.562 2.325 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.449 -16.632 3.482 1.00 0.00 H new ATOM 520 N SER A 35 4.674 -21.831 5.560 1.00 0.00 N ATOM 521 CA SER A 35 5.994 -22.342 5.233 1.00 0.00 C ATOM 522 C SER A 35 5.930 -23.172 3.949 1.00 0.00 C ATOM 523 O SER A 35 6.867 -23.161 3.152 1.00 0.00 O ATOM 524 CB SER A 35 6.559 -23.182 6.380 1.00 0.00 C ATOM 525 OG SER A 35 6.272 -24.569 6.218 1.00 0.00 O ATOM 0 H SER A 35 4.346 -22.066 6.497 1.00 0.00 H new ATOM 0 HA SER A 35 6.660 -21.494 5.077 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.638 -23.039 6.436 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.142 -22.833 7.325 1.00 0.00 H new ATOM 0 HG SER A 35 5.361 -24.753 6.530 1.00 0.00 H new ATOM 531 N GLU A 36 4.816 -23.871 3.788 1.00 0.00 N ATOM 532 CA GLU A 36 4.618 -24.704 2.615 1.00 0.00 C ATOM 533 C GLU A 36 4.376 -23.833 1.380 1.00 0.00 C ATOM 534 O GLU A 36 5.172 -23.844 0.442 1.00 0.00 O ATOM 535 CB GLU A 36 3.465 -25.687 2.828 1.00 0.00 C ATOM 536 CG GLU A 36 3.801 -26.696 3.927 1.00 0.00 C ATOM 537 CD GLU A 36 3.022 -27.999 3.733 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.980 -27.939 3.044 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.485 -29.024 4.277 1.00 0.00 O ATOM 0 H GLU A 36 4.041 -23.877 4.451 1.00 0.00 H new ATOM 0 HA GLU A 36 5.524 -25.288 2.451 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.561 -25.140 3.096 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.255 -26.214 1.897 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.871 -26.904 3.920 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.565 -26.269 4.902 1.00 0.00 H new ATOM 546 N VAL A 37 3.273 -23.100 1.420 1.00 0.00 N ATOM 547 CA VAL A 37 2.915 -22.225 0.316 1.00 0.00 C ATOM 548 C VAL A 37 4.096 -21.306 -0.003 1.00 0.00 C ATOM 549 O VAL A 37 4.212 -20.805 -1.120 1.00 0.00 O ATOM 550 CB VAL A 37 1.634 -21.459 0.650 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.580 -22.389 1.256 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.927 -20.281 1.582 1.00 0.00 C ATOM 0 H VAL A 37 2.615 -23.094 2.200 1.00 0.00 H new ATOM 0 HA VAL A 37 2.704 -22.807 -0.581 1.00 0.00 H new ATOM 0 HB VAL A 37 1.231 -21.058 -0.280 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.320 -21.819 1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.339 -23.179 0.544 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.970 -22.833 2.172 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.000 -19.753 1.804 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.365 -20.651 2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.626 -19.599 1.098 1.00 0.00 H new ATOM 562 N ALA A 38 4.942 -21.113 0.998 1.00 0.00 N ATOM 563 CA ALA A 38 6.110 -20.263 0.837 1.00 0.00 C ATOM 564 C ALA A 38 7.159 -20.998 0.001 1.00 0.00 C ATOM 565 O ALA A 38 7.992 -20.369 -0.650 1.00 0.00 O ATOM 566 CB ALA A 38 6.640 -19.859 2.214 1.00 0.00 C ATOM 0 H ALA A 38 4.842 -21.530 1.923 1.00 0.00 H new ATOM 0 HA ALA A 38 5.849 -19.347 0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.516 -19.222 2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.867 -19.315 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.915 -20.752 2.774 1.00 0.00 H new ATOM 572 N ALA A 39 7.085 -22.320 0.046 1.00 0.00 N ATOM 573 CA ALA A 39 8.018 -23.148 -0.700 1.00 0.00 C ATOM 574 C ALA A 39 7.919 -22.807 -2.188 1.00 0.00 C ATOM 575 O ALA A 39 8.916 -22.455 -2.816 1.00 0.00 O ATOM 576 CB ALA A 39 7.729 -24.624 -0.419 1.00 0.00 C ATOM 0 H ALA A 39 6.393 -22.839 0.587 1.00 0.00 H new ATOM 0 HA ALA A 39 9.043 -22.951 -0.384 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.429 -25.245 -0.979 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.842 -24.820 0.647 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.710 -24.860 -0.725 1.00 0.00 H new ATOM 582 N ALA A 40 6.707 -22.924 -2.710 1.00 0.00 N ATOM 583 CA ALA A 40 6.464 -22.633 -4.112 1.00 0.00 C ATOM 584 C ALA A 40 6.491 -21.119 -4.326 1.00 0.00 C ATOM 585 O ALA A 40 6.888 -20.646 -5.390 1.00 0.00 O ATOM 586 CB ALA A 40 5.135 -23.259 -4.541 1.00 0.00 C ATOM 0 H ALA A 40 5.882 -23.217 -2.186 1.00 0.00 H new ATOM 0 HA ALA A 40 7.245 -23.068 -4.735 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.953 -23.041 -5.593 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.178 -24.339 -4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.326 -22.844 -3.939 1.00 0.00 H new ATOM 592 N VAL A 41 6.064 -20.400 -3.299 1.00 0.00 N ATOM 593 CA VAL A 41 6.034 -18.949 -3.361 1.00 0.00 C ATOM 594 C VAL A 41 7.402 -18.397 -2.956 1.00 0.00 C ATOM 595 O VAL A 41 7.561 -17.191 -2.776 1.00 0.00 O ATOM 596 CB VAL A 41 4.893 -18.411 -2.496 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.933 -16.883 -2.422 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.537 -18.899 -3.011 1.00 0.00 C ATOM 0 H VAL A 41 5.736 -20.796 -2.418 1.00 0.00 H new ATOM 0 HA VAL A 41 5.837 -18.615 -4.380 1.00 0.00 H new ATOM 0 HB VAL A 41 5.028 -18.799 -1.486 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.111 -16.527 -1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.880 -16.564 -1.987 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.836 -16.467 -3.425 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.743 -18.502 -2.378 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.391 -18.555 -4.035 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.509 -19.988 -2.987 1.00 0.00 H new ATOM 608 N GLY A 42 8.356 -19.307 -2.824 1.00 0.00 N ATOM 609 CA GLY A 42 9.706 -18.927 -2.443 1.00 0.00 C ATOM 610 C GLY A 42 9.973 -17.455 -2.767 1.00 0.00 C ATOM 611 O GLY A 42 10.576 -16.740 -1.968 1.00 0.00 O ATOM 0 H GLY A 42 8.221 -20.307 -2.974 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.849 -19.100 -1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.426 -19.555 -2.967 1.00 0.00 H new ATOM 615 N SER A 43 9.510 -17.047 -3.939 1.00 0.00 N ATOM 616 CA SER A 43 9.691 -15.673 -4.378 1.00 0.00 C ATOM 617 C SER A 43 9.504 -14.718 -3.197 1.00 0.00 C ATOM 618 O SER A 43 10.086 -13.634 -3.173 1.00 0.00 O ATOM 619 CB SER A 43 8.717 -15.322 -5.504 1.00 0.00 C ATOM 620 OG SER A 43 9.377 -14.707 -6.608 1.00 0.00 O ATOM 0 H SER A 43 9.010 -17.643 -4.598 1.00 0.00 H new ATOM 0 HA SER A 43 10.704 -15.568 -4.765 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.212 -16.227 -5.842 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.948 -14.651 -5.122 1.00 0.00 H new ATOM 0 HG SER A 43 8.711 -14.404 -7.260 1.00 0.00 H new ATOM 626 N ARG A 44 8.690 -15.154 -2.247 1.00 0.00 N ATOM 627 CA ARG A 44 8.419 -14.351 -1.067 1.00 0.00 C ATOM 628 C ARG A 44 8.535 -15.208 0.195 1.00 0.00 C ATOM 629 O ARG A 44 8.887 -16.384 0.122 1.00 0.00 O ATOM 630 CB ARG A 44 7.020 -13.735 -1.130 1.00 0.00 C ATOM 631 CG ARG A 44 6.796 -13.019 -2.463 1.00 0.00 C ATOM 632 CD ARG A 44 6.873 -11.501 -2.291 1.00 0.00 C ATOM 633 NE ARG A 44 6.589 -10.830 -3.579 1.00 0.00 N ATOM 634 CZ ARG A 44 7.011 -9.597 -3.892 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.737 -8.894 -3.014 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.705 -9.068 -5.085 1.00 0.00 N ATOM 0 H ARG A 44 8.209 -16.053 -2.271 1.00 0.00 H new ATOM 0 HA ARG A 44 9.156 -13.548 -1.035 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.269 -14.515 -1.001 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.892 -13.030 -0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.545 -13.345 -3.185 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.822 -13.294 -2.868 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.157 -11.176 -1.536 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.863 -11.217 -1.934 1.00 0.00 H new ATOM 0 HE ARG A 44 6.038 -11.337 -4.271 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.969 -9.297 -2.106 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.058 -7.956 -3.253 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.151 -9.604 -5.754 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.026 -8.130 -5.324 1.00 0.00 H new ATOM 650 N SER A 45 8.233 -14.584 1.325 1.00 0.00 N ATOM 651 CA SER A 45 8.299 -15.274 2.602 1.00 0.00 C ATOM 652 C SER A 45 6.921 -15.825 2.971 1.00 0.00 C ATOM 653 O SER A 45 5.911 -15.417 2.399 1.00 0.00 O ATOM 654 CB SER A 45 8.812 -14.345 3.704 1.00 0.00 C ATOM 655 OG SER A 45 9.414 -13.168 3.173 1.00 0.00 O ATOM 0 H SER A 45 7.942 -13.608 1.382 1.00 0.00 H new ATOM 0 HA SER A 45 9.001 -16.103 2.507 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.985 -14.066 4.357 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.538 -14.878 4.318 1.00 0.00 H new ATOM 0 HG SER A 45 9.866 -12.679 3.892 1.00 0.00 H new ATOM 661 N PRO A 46 6.922 -16.769 3.950 1.00 0.00 N ATOM 662 CA PRO A 46 5.684 -17.381 4.402 1.00 0.00 C ATOM 663 C PRO A 46 4.888 -16.417 5.285 1.00 0.00 C ATOM 664 O PRO A 46 3.662 -16.501 5.352 1.00 0.00 O ATOM 665 CB PRO A 46 6.113 -18.641 5.136 1.00 0.00 C ATOM 666 CG PRO A 46 7.583 -18.450 5.469 1.00 0.00 C ATOM 667 CD PRO A 46 8.099 -17.278 4.650 1.00 0.00 C ATOM 0 HA PRO A 46 5.010 -17.625 3.581 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.523 -18.785 6.041 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.965 -19.524 4.515 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.711 -18.257 6.534 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.147 -19.354 5.239 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.542 -16.513 5.288 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.871 -17.594 3.949 1.00 0.00 H new ATOM 675 N GLU A 47 5.616 -15.524 5.938 1.00 0.00 N ATOM 676 CA GLU A 47 4.993 -14.546 6.814 1.00 0.00 C ATOM 677 C GLU A 47 4.278 -13.475 5.988 1.00 0.00 C ATOM 678 O GLU A 47 3.364 -12.814 6.479 1.00 0.00 O ATOM 679 CB GLU A 47 6.022 -13.917 7.754 1.00 0.00 C ATOM 680 CG GLU A 47 6.565 -14.951 8.743 1.00 0.00 C ATOM 681 CD GLU A 47 6.329 -14.505 10.188 1.00 0.00 C ATOM 682 OE1 GLU A 47 6.902 -13.459 10.559 1.00 0.00 O ATOM 683 OE2 GLU A 47 5.579 -15.221 10.887 1.00 0.00 O ATOM 0 H GLU A 47 6.632 -15.457 5.878 1.00 0.00 H new ATOM 0 HA GLU A 47 4.253 -15.057 7.430 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.843 -13.498 7.172 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.565 -13.092 8.300 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.081 -15.912 8.572 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.632 -15.097 8.573 1.00 0.00 H new ATOM 690 N GLU A 48 4.722 -13.335 4.747 1.00 0.00 N ATOM 691 CA GLU A 48 4.136 -12.355 3.849 1.00 0.00 C ATOM 692 C GLU A 48 2.912 -12.944 3.145 1.00 0.00 C ATOM 693 O GLU A 48 1.939 -12.238 2.888 1.00 0.00 O ATOM 694 CB GLU A 48 5.166 -11.857 2.833 1.00 0.00 C ATOM 695 CG GLU A 48 6.409 -11.309 3.536 1.00 0.00 C ATOM 696 CD GLU A 48 7.630 -11.367 2.616 1.00 0.00 C ATOM 697 OE1 GLU A 48 7.526 -12.056 1.578 1.00 0.00 O ATOM 698 OE2 GLU A 48 8.640 -10.722 2.972 1.00 0.00 O ATOM 0 H GLU A 48 5.481 -13.884 4.343 1.00 0.00 H new ATOM 0 HA GLU A 48 3.813 -11.498 4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.450 -12.673 2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.722 -11.079 2.212 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.231 -10.279 3.846 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.603 -11.885 4.441 1.00 0.00 H new ATOM 705 N CYS A 49 3.001 -14.234 2.853 1.00 0.00 N ATOM 706 CA CYS A 49 1.913 -14.926 2.184 1.00 0.00 C ATOM 707 C CYS A 49 0.634 -14.706 2.993 1.00 0.00 C ATOM 708 O CYS A 49 -0.465 -14.728 2.441 1.00 0.00 O ATOM 709 CB CYS A 49 2.221 -16.413 1.996 1.00 0.00 C ATOM 710 SG CYS A 49 3.773 -16.617 1.049 1.00 0.00 S ATOM 0 H CYS A 49 3.810 -14.817 3.068 1.00 0.00 H new ATOM 0 HA CYS A 49 1.781 -14.519 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.312 -16.899 2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.399 -16.899 1.471 1.00 0.00 H new ATOM 0 HG CYS A 49 4.751 -16.052 1.692 1.00 0.00 H new ATOM 716 N GLN A 50 0.819 -14.498 4.288 1.00 0.00 N ATOM 717 CA GLN A 50 -0.307 -14.274 5.179 1.00 0.00 C ATOM 718 C GLN A 50 -0.801 -12.831 5.057 1.00 0.00 C ATOM 719 O GLN A 50 -1.948 -12.593 4.682 1.00 0.00 O ATOM 720 CB GLN A 50 0.063 -14.607 6.625 1.00 0.00 C ATOM 721 CG GLN A 50 -1.101 -14.309 7.572 1.00 0.00 C ATOM 722 CD GLN A 50 -0.595 -13.984 8.979 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.170 -12.879 9.274 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.664 -15.005 9.828 1.00 0.00 N ATOM 0 H GLN A 50 1.732 -14.480 4.742 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.117 -14.941 4.884 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.338 -15.659 6.701 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.937 -14.027 6.923 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.681 -13.470 7.188 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.771 -15.168 7.612 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.031 -15.904 9.516 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.350 -14.889 10.792 1.00 0.00 H new ATOM 733 N ARG A 51 0.090 -11.905 5.381 1.00 0.00 N ATOM 734 CA ARG A 51 -0.241 -10.492 5.312 1.00 0.00 C ATOM 735 C ARG A 51 -0.978 -10.182 4.008 1.00 0.00 C ATOM 736 O ARG A 51 -1.960 -9.442 4.006 1.00 0.00 O ATOM 737 CB ARG A 51 1.018 -9.627 5.397 1.00 0.00 C ATOM 738 CG ARG A 51 1.096 -8.902 6.742 1.00 0.00 C ATOM 739 CD ARG A 51 2.514 -8.955 7.312 1.00 0.00 C ATOM 740 NE ARG A 51 2.546 -8.322 8.650 1.00 0.00 N ATOM 741 CZ ARG A 51 2.554 -6.997 8.854 1.00 0.00 C ATOM 742 NH1 ARG A 51 2.532 -6.158 7.809 1.00 0.00 N ATOM 743 NH2 ARG A 51 2.583 -6.512 10.102 1.00 0.00 N ATOM 0 H ARG A 51 1.040 -12.106 5.692 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.885 -10.261 6.160 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.902 -10.251 5.265 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.018 -8.898 4.587 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.789 -7.864 6.618 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.400 -9.358 7.446 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.848 -9.990 7.382 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.204 -8.442 6.641 1.00 0.00 H new ATOM 0 HE ARG A 51 2.563 -8.932 9.467 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.509 -6.528 6.859 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.538 -5.150 7.964 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.599 -7.151 10.897 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.589 -5.504 10.257 1.00 0.00 H new ATOM 757 N LYS A 52 -0.475 -10.764 2.929 1.00 0.00 N ATOM 758 CA LYS A 52 -1.073 -10.559 1.621 1.00 0.00 C ATOM 759 C LYS A 52 -2.499 -11.113 1.624 1.00 0.00 C ATOM 760 O LYS A 52 -3.460 -10.367 1.439 1.00 0.00 O ATOM 761 CB LYS A 52 -0.185 -11.154 0.526 1.00 0.00 C ATOM 762 CG LYS A 52 -0.947 -11.270 -0.796 1.00 0.00 C ATOM 763 CD LYS A 52 -1.295 -9.887 -1.351 1.00 0.00 C ATOM 764 CE LYS A 52 -0.471 -9.575 -2.602 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.355 -9.411 -3.777 1.00 0.00 N ATOM 0 H LYS A 52 0.340 -11.377 2.934 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.144 -9.494 1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.697 -10.528 0.388 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.168 -12.138 0.834 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.343 -11.816 -1.521 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.860 -11.845 -0.644 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.357 -9.844 -1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.109 -9.129 -0.590 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.108 -8.665 -2.445 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.242 -10.379 -2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.084 -10.094 -4.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.342 -9.579 -3.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.261 -8.445 -4.150 1.00 0.00 H new