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 Set 1.1: A 21 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 25 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 17 GLN : amide:sc= -0.495 X(o=-0.77,f=-1) USER MOD Set 2.2: A 18 LYS NZ :NH3+ -113:sc= -0.279 (180deg=-0.603) USER MOD Single : A 12 ASN : amide:sc= -3.52! C(o=-3.5!,f=-14!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -1.45 K(o=-1.4,f=-2.8!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.36) USER MOD Single : A 30 LYS NZ :NH3+ -106:sc= 0.217 (180deg=-1.98!) USER MOD Single : A 35 SER OG : rot -58:sc= 1.21 USER MOD Single : A 43 SER OG : rot -4:sc= 0.663 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00307 USER MOD Single : A 49 CYS SG : rot 47:sc= 0.598 USER MOD Single : A 50 GLN : amide:sc= -0.014 X(o=-0.014,f=-0.013) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 1.922 -7.903 -4.794 1.00 0.00 N ATOM 116 CA TRP A 11 2.433 -9.064 -5.501 1.00 0.00 C ATOM 117 C TRP A 11 1.855 -9.048 -6.918 1.00 0.00 C ATOM 118 O TRP A 11 1.153 -8.110 -7.294 1.00 0.00 O ATOM 119 CB TRP A 11 2.115 -10.353 -4.741 1.00 0.00 C ATOM 120 CG TRP A 11 2.648 -10.378 -3.307 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.110 -9.350 -2.581 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.756 -11.533 -2.449 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.507 -9.758 -1.323 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.284 -11.127 -1.241 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.418 -12.877 -2.687 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.522 -12.003 -0.175 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.662 -13.740 -1.612 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.193 -13.347 -0.389 1.00 0.00 C ATOM 0 HA TRP A 11 3.520 -9.026 -5.568 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.034 -10.492 -4.718 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.534 -11.198 -5.288 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.165 -8.331 -2.935 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.893 -9.164 -0.589 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.003 -13.217 -3.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.937 -11.661 0.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.421 -14.785 -1.742 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.351 -14.075 0.393 1.00 0.00 H new ATOM 139 N ASN A 12 2.171 -10.095 -7.664 1.00 0.00 N ATOM 140 CA ASN A 12 1.692 -10.213 -9.031 1.00 0.00 C ATOM 141 C ASN A 12 1.138 -11.621 -9.253 1.00 0.00 C ATOM 142 O ASN A 12 0.993 -12.392 -8.305 1.00 0.00 O ATOM 143 CB ASN A 12 2.825 -9.987 -10.033 1.00 0.00 C ATOM 144 CG ASN A 12 3.589 -11.286 -10.299 1.00 0.00 C ATOM 145 OD1 ASN A 12 3.527 -11.865 -11.372 1.00 0.00 O ATOM 146 ND2 ASN A 12 4.311 -11.710 -9.266 1.00 0.00 N ATOM 0 H ASN A 12 2.753 -10.870 -7.348 1.00 0.00 H new ATOM 0 HA ASN A 12 0.920 -9.459 -9.184 1.00 0.00 H new ATOM 0 HB2 ASN A 12 2.417 -9.603 -10.968 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.509 -9.230 -9.649 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.857 -12.568 -9.343 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.319 -11.177 -8.396 1.00 0.00 H new ATOM 153 N GLU A 13 0.842 -11.915 -10.511 1.00 0.00 N ATOM 154 CA GLU A 13 0.307 -13.217 -10.869 1.00 0.00 C ATOM 155 C GLU A 13 1.305 -14.319 -10.506 1.00 0.00 C ATOM 156 O GLU A 13 0.943 -15.299 -9.856 1.00 0.00 O ATOM 157 CB GLU A 13 -0.053 -13.272 -12.355 1.00 0.00 C ATOM 158 CG GLU A 13 -1.465 -13.826 -12.557 1.00 0.00 C ATOM 159 CD GLU A 13 -1.590 -14.527 -13.912 1.00 0.00 C ATOM 160 OE1 GLU A 13 -0.612 -15.205 -14.293 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.662 -14.368 -14.535 1.00 0.00 O ATOM 0 H GLU A 13 0.963 -11.273 -11.295 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.608 -13.381 -10.300 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.015 -12.273 -12.786 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.666 -13.897 -12.884 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.702 -14.528 -11.757 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.190 -13.015 -12.495 1.00 0.00 H new ATOM 168 N LYS A 14 2.540 -14.122 -10.942 1.00 0.00 N ATOM 169 CA LYS A 14 3.592 -15.087 -10.671 1.00 0.00 C ATOM 170 C LYS A 14 3.547 -15.483 -9.194 1.00 0.00 C ATOM 171 O LYS A 14 3.621 -16.666 -8.863 1.00 0.00 O ATOM 172 CB LYS A 14 4.949 -14.540 -11.120 1.00 0.00 C ATOM 173 CG LYS A 14 5.264 -14.964 -12.556 1.00 0.00 C ATOM 174 CD LYS A 14 4.250 -14.372 -13.537 1.00 0.00 C ATOM 175 CE LYS A 14 4.261 -15.134 -14.864 1.00 0.00 C ATOM 176 NZ LYS A 14 3.539 -14.371 -15.906 1.00 0.00 N ATOM 0 H LYS A 14 2.836 -13.308 -11.481 1.00 0.00 H new ATOM 0 HA LYS A 14 3.433 -15.997 -11.250 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.948 -13.452 -11.050 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.730 -14.901 -10.451 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.269 -14.636 -12.824 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.254 -16.052 -12.629 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.252 -14.409 -13.100 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.481 -13.322 -13.715 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.289 -15.310 -15.181 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.796 -16.111 -14.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.556 -14.902 -16.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.553 -14.225 -15.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.000 -13.449 -16.043 1.00 0.00 H new ATOM 190 N GLU A 15 3.425 -14.472 -8.347 1.00 0.00 N ATOM 191 CA GLU A 15 3.369 -14.701 -6.913 1.00 0.00 C ATOM 192 C GLU A 15 1.981 -15.200 -6.509 1.00 0.00 C ATOM 193 O GLU A 15 1.837 -16.323 -6.028 1.00 0.00 O ATOM 194 CB GLU A 15 3.742 -13.433 -6.141 1.00 0.00 C ATOM 195 CG GLU A 15 5.203 -13.052 -6.386 1.00 0.00 C ATOM 196 CD GLU A 15 5.385 -11.533 -6.361 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.509 -10.847 -6.931 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.396 -11.092 -5.773 1.00 0.00 O ATOM 0 H GLU A 15 3.363 -13.493 -8.626 1.00 0.00 H new ATOM 0 HA GLU A 15 4.098 -15.470 -6.659 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.092 -12.613 -6.446 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.577 -13.590 -5.075 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.835 -13.510 -5.625 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.528 -13.445 -7.349 1.00 0.00 H new ATOM 205 N LEU A 16 0.993 -14.342 -6.720 1.00 0.00 N ATOM 206 CA LEU A 16 -0.379 -14.682 -6.384 1.00 0.00 C ATOM 207 C LEU A 16 -0.643 -16.143 -6.754 1.00 0.00 C ATOM 208 O LEU A 16 -0.870 -16.978 -5.879 1.00 0.00 O ATOM 209 CB LEU A 16 -1.350 -13.697 -7.036 1.00 0.00 C ATOM 210 CG LEU A 16 -1.640 -12.418 -6.247 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.897 -12.731 -4.772 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.518 -11.395 -6.429 1.00 0.00 C ATOM 0 H LEU A 16 1.116 -13.412 -7.120 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.542 -14.590 -5.310 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.951 -13.416 -8.011 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.294 -14.212 -7.214 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.551 -11.970 -6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.100 -11.805 -4.234 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.755 -13.397 -4.686 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.018 -13.214 -4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.749 -10.496 -5.858 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.422 -11.819 -6.074 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.425 -11.140 -7.485 1.00 0.00 H new ATOM 224 N GLN A 17 -0.605 -16.407 -8.052 1.00 0.00 N ATOM 225 CA GLN A 17 -0.837 -17.753 -8.548 1.00 0.00 C ATOM 226 C GLN A 17 -0.154 -18.779 -7.642 1.00 0.00 C ATOM 227 O GLN A 17 -0.757 -19.784 -7.271 1.00 0.00 O ATOM 228 CB GLN A 17 -0.358 -17.894 -9.995 1.00 0.00 C ATOM 229 CG GLN A 17 1.151 -18.144 -10.050 1.00 0.00 C ATOM 230 CD GLN A 17 1.639 -18.226 -11.498 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.876 -18.130 -12.445 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.951 -18.410 -11.616 1.00 0.00 N ATOM 0 H GLN A 17 -0.417 -15.712 -8.775 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.910 -17.944 -8.534 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.885 -18.717 -10.478 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.601 -16.989 -10.552 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.676 -17.342 -9.530 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.389 -19.071 -9.529 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.533 -18.482 -10.781 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.375 -18.479 -12.541 1.00 0.00 H new ATOM 241 N LYS A 18 1.096 -18.489 -7.311 1.00 0.00 N ATOM 242 CA LYS A 18 1.868 -19.374 -6.455 1.00 0.00 C ATOM 243 C LYS A 18 1.192 -19.470 -5.086 1.00 0.00 C ATOM 244 O LYS A 18 1.028 -20.563 -4.546 1.00 0.00 O ATOM 245 CB LYS A 18 3.327 -18.918 -6.390 1.00 0.00 C ATOM 246 CG LYS A 18 4.099 -19.370 -7.631 1.00 0.00 C ATOM 247 CD LYS A 18 5.603 -19.151 -7.451 1.00 0.00 C ATOM 248 CE LYS A 18 6.145 -18.182 -8.503 1.00 0.00 C ATOM 249 NZ LYS A 18 5.888 -18.700 -9.866 1.00 0.00 N ATOM 0 H LYS A 18 1.593 -17.654 -7.620 1.00 0.00 H new ATOM 0 HA LYS A 18 1.891 -20.381 -6.871 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.369 -17.832 -6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.799 -19.324 -5.496 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.902 -20.425 -7.822 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.749 -18.817 -8.503 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.800 -18.758 -6.454 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.125 -20.105 -7.527 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.675 -17.206 -8.384 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.216 -18.040 -8.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.791 -18.942 -10.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.291 -19.550 -9.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.401 -17.973 -10.428 1.00 0.00 H new ATOM 263 N LEU A 19 0.817 -18.311 -4.564 1.00 0.00 N ATOM 264 CA LEU A 19 0.162 -18.251 -3.269 1.00 0.00 C ATOM 265 C LEU A 19 -1.141 -19.051 -3.323 1.00 0.00 C ATOM 266 O LEU A 19 -1.325 -19.996 -2.557 1.00 0.00 O ATOM 267 CB LEU A 19 -0.027 -16.797 -2.831 1.00 0.00 C ATOM 268 CG LEU A 19 -0.829 -16.582 -1.546 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.097 -17.168 -0.338 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.165 -15.102 -1.351 1.00 0.00 C ATOM 0 H LEU A 19 0.955 -17.406 -5.015 1.00 0.00 H new ATOM 0 HA LEU A 19 0.788 -18.712 -2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.957 -16.347 -2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.521 -16.256 -3.639 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.774 -17.117 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.689 -17.001 0.562 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.048 -18.238 -0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.873 -16.682 -0.230 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.735 -14.977 -0.431 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.243 -14.525 -1.288 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.757 -14.749 -2.195 1.00 0.00 H new ATOM 282 N HIS A 20 -2.011 -18.643 -4.235 1.00 0.00 N ATOM 283 CA HIS A 20 -3.291 -19.310 -4.399 1.00 0.00 C ATOM 284 C HIS A 20 -3.062 -20.790 -4.712 1.00 0.00 C ATOM 285 O HIS A 20 -3.515 -21.662 -3.972 1.00 0.00 O ATOM 286 CB HIS A 20 -4.140 -18.604 -5.458 1.00 0.00 C ATOM 287 CG HIS A 20 -4.501 -17.180 -5.107 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.809 -16.744 -4.996 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.711 -16.100 -4.842 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.796 -15.457 -4.680 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.494 -15.060 -4.585 1.00 0.00 N ATOM 0 H HIS A 20 -1.854 -17.859 -4.868 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.856 -19.255 -3.468 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.599 -18.608 -6.404 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.057 -19.173 -5.612 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.642 -17.316 -5.134 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.631 -16.093 -4.841 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.663 -14.832 -4.525 1.00 0.00 H new ATOM 299 N CYS A 21 -2.360 -21.027 -5.811 1.00 0.00 N ATOM 300 CA CYS A 21 -2.066 -22.387 -6.232 1.00 0.00 C ATOM 301 C CYS A 21 -1.663 -23.195 -4.997 1.00 0.00 C ATOM 302 O CYS A 21 -2.411 -24.061 -4.546 1.00 0.00 O ATOM 303 CB CYS A 21 -0.986 -22.422 -7.314 1.00 0.00 C ATOM 304 SG CYS A 21 -0.800 -24.125 -7.958 1.00 0.00 S ATOM 0 H CYS A 21 -1.987 -20.301 -6.422 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.954 -22.832 -6.682 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.251 -21.744 -8.126 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.038 -22.074 -6.904 1.00 0.00 H new ATOM 0 HG CYS A 21 0.118 -24.143 -8.878 1.00 0.00 H new ATOM 310 N ALA A 22 -0.481 -22.883 -4.485 1.00 0.00 N ATOM 311 CA ALA A 22 0.030 -23.570 -3.311 1.00 0.00 C ATOM 312 C ALA A 22 -1.078 -23.670 -2.260 1.00 0.00 C ATOM 313 O ALA A 22 -1.417 -24.764 -1.812 1.00 0.00 O ATOM 314 CB ALA A 22 1.266 -22.835 -2.787 1.00 0.00 C ATOM 0 H ALA A 22 0.137 -22.164 -4.862 1.00 0.00 H new ATOM 0 HA ALA A 22 0.337 -24.585 -3.564 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.650 -23.350 -1.906 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.034 -22.818 -3.560 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.996 -21.813 -2.521 1.00 0.00 H new ATOM 320 N PHE A 23 -1.612 -22.513 -1.898 1.00 0.00 N ATOM 321 CA PHE A 23 -2.675 -22.456 -0.909 1.00 0.00 C ATOM 322 C PHE A 23 -3.781 -23.462 -1.234 1.00 0.00 C ATOM 323 O PHE A 23 -4.434 -23.984 -0.333 1.00 0.00 O ATOM 324 CB PHE A 23 -3.256 -21.042 -0.958 1.00 0.00 C ATOM 325 CG PHE A 23 -4.640 -20.916 -0.317 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.757 -21.122 -1.065 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.753 -20.597 1.000 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.041 -21.005 -0.471 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.037 -20.480 1.594 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.154 -20.686 0.847 1.00 0.00 C ATOM 0 H PHE A 23 -1.328 -21.607 -2.272 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.279 -22.699 0.077 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.570 -20.361 -0.455 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.318 -20.721 -1.998 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.667 -21.375 -2.111 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.866 -20.433 1.594 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.928 -21.169 -1.065 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.127 -20.227 2.640 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.131 -20.597 1.299 1.00 0.00 H new ATOM 340 N ALA A 24 -3.957 -23.702 -2.525 1.00 0.00 N ATOM 341 CA ALA A 24 -4.973 -24.635 -2.981 1.00 0.00 C ATOM 342 C ALA A 24 -4.401 -26.054 -2.962 1.00 0.00 C ATOM 343 O ALA A 24 -4.963 -26.946 -2.328 1.00 0.00 O ATOM 344 CB ALA A 24 -5.460 -24.221 -4.371 1.00 0.00 C ATOM 0 H ALA A 24 -3.413 -23.266 -3.270 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.836 -24.618 -2.315 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.222 -24.921 -4.713 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.884 -23.218 -4.324 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.622 -24.229 -5.068 1.00 0.00 H new ATOM 350 N SER A 25 -3.290 -26.219 -3.665 1.00 0.00 N ATOM 351 CA SER A 25 -2.636 -27.515 -3.737 1.00 0.00 C ATOM 352 C SER A 25 -2.369 -28.046 -2.327 1.00 0.00 C ATOM 353 O SER A 25 -2.779 -29.155 -1.990 1.00 0.00 O ATOM 354 CB SER A 25 -1.328 -27.428 -4.528 1.00 0.00 C ATOM 355 OG SER A 25 -1.557 -27.183 -5.913 1.00 0.00 O ATOM 0 H SER A 25 -2.826 -25.477 -4.190 1.00 0.00 H new ATOM 0 HA SER A 25 -3.300 -28.205 -4.258 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.708 -26.632 -4.117 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.771 -28.358 -4.412 1.00 0.00 H new ATOM 0 HG SER A 25 -0.698 -27.133 -6.383 1.00 0.00 H new ATOM 361 N LEU A 26 -1.684 -27.228 -1.542 1.00 0.00 N ATOM 362 CA LEU A 26 -1.358 -27.602 -0.176 1.00 0.00 C ATOM 363 C LEU A 26 -2.592 -27.413 0.708 1.00 0.00 C ATOM 364 O LEU A 26 -3.350 -26.462 0.527 1.00 0.00 O ATOM 365 CB LEU A 26 -0.128 -26.832 0.311 1.00 0.00 C ATOM 366 CG LEU A 26 1.212 -27.255 -0.294 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.174 -26.069 -0.378 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.815 -28.430 0.479 1.00 0.00 C ATOM 0 H LEU A 26 -1.346 -26.308 -1.825 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.087 -28.656 -0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.280 -25.773 0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.064 -26.937 1.394 1.00 0.00 H new ATOM 0 HG LEU A 26 1.035 -27.598 -1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.119 -26.397 -0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.738 -25.291 -1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.352 -25.673 0.622 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.767 -28.711 0.029 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.976 -28.138 1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.132 -29.278 0.443 1.00 0.00 H new ATOM 380 N PRO A 27 -2.759 -28.359 1.671 1.00 0.00 N ATOM 381 CA PRO A 27 -3.888 -28.306 2.584 1.00 0.00 C ATOM 382 C PRO A 27 -3.689 -27.216 3.640 1.00 0.00 C ATOM 383 O PRO A 27 -2.558 -26.850 3.953 1.00 0.00 O ATOM 384 CB PRO A 27 -3.978 -29.701 3.180 1.00 0.00 C ATOM 385 CG PRO A 27 -2.624 -30.347 2.935 1.00 0.00 C ATOM 386 CD PRO A 27 -1.881 -29.499 1.916 1.00 0.00 C ATOM 0 HA PRO A 27 -4.820 -28.040 2.085 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.202 -29.657 4.246 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.776 -30.276 2.710 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.058 -30.411 3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.748 -31.365 2.567 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.913 -29.178 2.299 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.692 -30.057 0.999 1.00 0.00 H new ATOM 394 N LYS A 28 -4.806 -26.729 4.160 1.00 0.00 N ATOM 395 CA LYS A 28 -4.769 -25.689 5.174 1.00 0.00 C ATOM 396 C LYS A 28 -4.787 -26.334 6.561 1.00 0.00 C ATOM 397 O LYS A 28 -4.625 -25.650 7.570 1.00 0.00 O ATOM 398 CB LYS A 28 -5.898 -24.681 4.949 1.00 0.00 C ATOM 399 CG LYS A 28 -5.723 -23.950 3.616 1.00 0.00 C ATOM 400 CD LYS A 28 -6.186 -24.823 2.448 1.00 0.00 C ATOM 401 CE LYS A 28 -7.103 -24.038 1.507 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.056 -24.948 0.834 1.00 0.00 N ATOM 0 H LYS A 28 -5.743 -27.036 3.898 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.844 -25.118 5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.858 -25.196 4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.913 -23.958 5.765 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.293 -23.021 3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.676 -23.680 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.320 -25.188 1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.713 -25.698 2.829 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.649 -23.281 2.070 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.506 -23.512 0.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.671 -24.399 0.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.530 -25.655 0.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.638 -25.431 1.548 1.00 0.00 H new ATOM 416 N HIS A 29 -4.987 -27.644 6.566 1.00 0.00 N ATOM 417 CA HIS A 29 -5.029 -28.389 7.813 1.00 0.00 C ATOM 418 C HIS A 29 -3.603 -28.658 8.299 1.00 0.00 C ATOM 419 O HIS A 29 -3.404 -29.165 9.401 1.00 0.00 O ATOM 420 CB HIS A 29 -5.852 -29.669 7.654 1.00 0.00 C ATOM 421 CG HIS A 29 -6.915 -29.587 6.584 1.00 0.00 C ATOM 422 ND1 HIS A 29 -6.746 -30.119 5.317 1.00 0.00 N ATOM 423 CD2 HIS A 29 -8.160 -29.030 6.605 1.00 0.00 C ATOM 424 CE1 HIS A 29 -7.846 -29.886 4.616 1.00 0.00 C ATOM 425 NE2 HIS A 29 -8.721 -29.211 5.416 1.00 0.00 N ATOM 0 H HIS A 29 -5.122 -28.208 5.727 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.531 -27.796 8.578 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.179 -30.495 7.421 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -6.327 -29.904 8.606 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.613 -28.527 7.447 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -8.019 -30.179 3.591 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.653 -28.897 5.145 1.00 0.00 H new ATOM 433 N LYS A 30 -2.648 -28.306 7.451 1.00 0.00 N ATOM 434 CA LYS A 30 -1.246 -28.503 7.779 1.00 0.00 C ATOM 435 C LYS A 30 -0.804 -27.429 8.775 1.00 0.00 C ATOM 436 O LYS A 30 -1.466 -26.403 8.921 1.00 0.00 O ATOM 437 CB LYS A 30 -0.398 -28.547 6.507 1.00 0.00 C ATOM 438 CG LYS A 30 -0.087 -29.991 6.105 1.00 0.00 C ATOM 439 CD LYS A 30 1.240 -30.075 5.348 1.00 0.00 C ATOM 440 CE LYS A 30 1.255 -31.276 4.400 1.00 0.00 C ATOM 441 NZ LYS A 30 1.022 -30.837 3.005 1.00 0.00 N ATOM 0 H LYS A 30 -2.817 -27.886 6.537 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.101 -29.468 8.264 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.926 -28.046 5.696 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.532 -28.002 6.667 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.043 -30.619 6.995 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.891 -30.380 5.481 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.398 -29.158 4.781 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.063 -30.157 6.058 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.213 -31.791 4.470 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.487 -31.990 4.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.058 -31.098 2.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.135 -29.805 2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.709 -31.300 2.376 1.00 0.00 H new ATOM 455 N PRO A 31 0.341 -27.710 9.453 1.00 0.00 N ATOM 456 CA PRO A 31 0.879 -26.780 10.431 1.00 0.00 C ATOM 457 C PRO A 31 1.538 -25.582 9.744 1.00 0.00 C ATOM 458 O PRO A 31 0.965 -24.494 9.701 1.00 0.00 O ATOM 459 CB PRO A 31 1.854 -27.600 11.259 1.00 0.00 C ATOM 460 CG PRO A 31 2.174 -28.831 10.428 1.00 0.00 C ATOM 461 CD PRO A 31 1.151 -28.915 9.307 1.00 0.00 C ATOM 0 HA PRO A 31 0.107 -26.344 11.065 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.757 -27.030 11.476 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.415 -27.879 12.217 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.183 -28.765 10.020 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.138 -29.728 11.046 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.635 -28.951 8.331 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.542 -29.815 9.394 1.00 0.00 H new ATOM 469 N GLY A 32 2.732 -25.822 9.224 1.00 0.00 N ATOM 470 CA GLY A 32 3.475 -24.777 8.541 1.00 0.00 C ATOM 471 C GLY A 32 2.936 -24.556 7.126 1.00 0.00 C ATOM 472 O GLY A 32 3.693 -24.589 6.157 1.00 0.00 O ATOM 0 H GLY A 32 3.204 -26.725 9.262 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.409 -23.849 9.108 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.530 -25.047 8.494 1.00 0.00 H new ATOM 476 N PHE A 33 1.632 -24.335 7.052 1.00 0.00 N ATOM 477 CA PHE A 33 0.983 -24.109 5.772 1.00 0.00 C ATOM 478 C PHE A 33 1.644 -22.953 5.019 1.00 0.00 C ATOM 479 O PHE A 33 1.805 -23.013 3.800 1.00 0.00 O ATOM 480 CB PHE A 33 -0.473 -23.742 6.067 1.00 0.00 C ATOM 481 CG PHE A 33 -1.279 -23.349 4.828 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.470 -24.249 3.827 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.806 -22.099 4.728 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.219 -23.884 2.677 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.555 -21.734 3.578 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.745 -22.634 2.576 1.00 0.00 C ATOM 0 H PHE A 33 1.007 -24.308 7.858 1.00 0.00 H new ATOM 0 HA PHE A 33 1.060 -25.003 5.153 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.960 -24.589 6.551 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.492 -22.915 6.777 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.052 -25.242 3.906 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.655 -21.384 5.523 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.371 -24.599 1.882 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.974 -20.742 3.499 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.313 -22.356 1.701 1.00 0.00 H new ATOM 496 N TRP A 34 2.011 -21.929 5.775 1.00 0.00 N ATOM 497 CA TRP A 34 2.652 -20.761 5.193 1.00 0.00 C ATOM 498 C TRP A 34 4.016 -21.191 4.651 1.00 0.00 C ATOM 499 O TRP A 34 4.357 -20.889 3.508 1.00 0.00 O ATOM 500 CB TRP A 34 2.745 -19.623 6.212 1.00 0.00 C ATOM 501 CG TRP A 34 1.402 -18.966 6.536 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.845 -18.778 7.739 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.465 -18.412 5.588 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.379 -18.147 7.637 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.617 -17.918 6.287 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.529 -18.333 4.185 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.716 -17.309 5.669 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.577 -17.721 3.583 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.674 -17.218 4.273 1.00 0.00 C ATOM 0 H TRP A 34 1.877 -21.883 6.785 1.00 0.00 H new ATOM 0 HA TRP A 34 2.059 -20.366 4.368 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.181 -20.009 7.134 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.427 -18.863 5.831 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.296 -19.082 8.672 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.995 -17.895 8.410 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.365 -18.714 3.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.551 -16.930 6.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.578 -17.634 2.507 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.490 -16.759 3.734 1.00 0.00 H new ATOM 520 N SER A 35 4.759 -21.891 5.495 1.00 0.00 N ATOM 521 CA SER A 35 6.078 -22.366 5.115 1.00 0.00 C ATOM 522 C SER A 35 5.992 -23.161 3.810 1.00 0.00 C ATOM 523 O SER A 35 6.908 -23.116 2.990 1.00 0.00 O ATOM 524 CB SER A 35 6.694 -23.226 6.220 1.00 0.00 C ATOM 525 OG SER A 35 6.436 -24.613 6.024 1.00 0.00 O ATOM 0 H SER A 35 4.472 -22.141 6.441 1.00 0.00 H new ATOM 0 HA SER A 35 6.723 -21.500 4.964 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.771 -23.059 6.252 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.295 -22.916 7.186 1.00 0.00 H new ATOM 0 HG SER A 35 5.468 -24.763 5.983 1.00 0.00 H new ATOM 531 N GLU A 36 4.883 -23.869 3.658 1.00 0.00 N ATOM 532 CA GLU A 36 4.665 -24.673 2.467 1.00 0.00 C ATOM 533 C GLU A 36 4.406 -23.771 1.259 1.00 0.00 C ATOM 534 O GLU A 36 5.188 -23.758 0.310 1.00 0.00 O ATOM 535 CB GLU A 36 3.513 -25.658 2.674 1.00 0.00 C ATOM 536 CG GLU A 36 3.861 -26.692 3.747 1.00 0.00 C ATOM 537 CD GLU A 36 3.080 -27.990 3.532 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.932 -27.887 3.048 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.648 -29.055 3.857 1.00 0.00 O ATOM 0 H GLU A 36 4.125 -23.903 4.340 1.00 0.00 H new ATOM 0 HA GLU A 36 5.566 -25.255 2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.614 -25.115 2.965 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.290 -26.164 1.735 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.931 -26.899 3.724 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.636 -26.287 4.734 1.00 0.00 H new ATOM 546 N VAL A 37 3.304 -23.039 1.333 1.00 0.00 N ATOM 547 CA VAL A 37 2.931 -22.137 0.257 1.00 0.00 C ATOM 548 C VAL A 37 4.104 -21.203 -0.049 1.00 0.00 C ATOM 549 O VAL A 37 4.219 -20.688 -1.160 1.00 0.00 O ATOM 550 CB VAL A 37 1.649 -21.386 0.624 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.616 -22.333 1.238 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.949 -20.216 1.563 1.00 0.00 C ATOM 0 H VAL A 37 2.657 -23.052 2.122 1.00 0.00 H new ATOM 0 HA VAL A 37 2.715 -22.697 -0.653 1.00 0.00 H new ATOM 0 HB VAL A 37 1.225 -20.978 -0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.285 -21.774 1.490 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.369 -23.116 0.521 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.027 -22.784 2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.021 -19.699 1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.408 -20.592 2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.632 -19.522 1.073 1.00 0.00 H new ATOM 562 N ALA A 38 4.946 -21.013 0.957 1.00 0.00 N ATOM 563 CA ALA A 38 6.105 -20.150 0.809 1.00 0.00 C ATOM 564 C ALA A 38 7.163 -20.864 -0.035 1.00 0.00 C ATOM 565 O ALA A 38 8.009 -20.219 -0.652 1.00 0.00 O ATOM 566 CB ALA A 38 6.631 -19.760 2.192 1.00 0.00 C ATOM 0 H ALA A 38 4.848 -21.442 1.877 1.00 0.00 H new ATOM 0 HA ALA A 38 5.834 -19.230 0.291 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.501 -19.112 2.081 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.852 -19.231 2.742 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.915 -20.658 2.740 1.00 0.00 H new ATOM 572 N ALA A 39 7.079 -22.187 -0.036 1.00 0.00 N ATOM 573 CA ALA A 39 8.018 -22.995 -0.795 1.00 0.00 C ATOM 574 C ALA A 39 7.915 -22.632 -2.278 1.00 0.00 C ATOM 575 O ALA A 39 8.913 -22.279 -2.905 1.00 0.00 O ATOM 576 CB ALA A 39 7.741 -24.477 -0.538 1.00 0.00 C ATOM 0 H ALA A 39 6.375 -22.719 0.477 1.00 0.00 H new ATOM 0 HA ALA A 39 9.041 -22.794 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.446 -25.083 -1.108 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.856 -24.690 0.525 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.724 -24.716 -0.848 1.00 0.00 H new ATOM 582 N ALA A 40 6.700 -22.730 -2.795 1.00 0.00 N ATOM 583 CA ALA A 40 6.454 -22.416 -4.193 1.00 0.00 C ATOM 584 C ALA A 40 6.450 -20.897 -4.377 1.00 0.00 C ATOM 585 O ALA A 40 6.831 -20.396 -5.433 1.00 0.00 O ATOM 586 CB ALA A 40 5.139 -23.060 -4.637 1.00 0.00 C ATOM 0 H ALA A 40 5.875 -23.022 -2.272 1.00 0.00 H new ATOM 0 HA ALA A 40 7.245 -22.823 -4.823 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.954 -22.825 -5.685 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.203 -24.141 -4.514 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.321 -22.674 -4.029 1.00 0.00 H new ATOM 592 N VAL A 41 6.017 -20.207 -3.332 1.00 0.00 N ATOM 593 CA VAL A 41 5.959 -18.756 -3.365 1.00 0.00 C ATOM 594 C VAL A 41 7.311 -18.186 -2.930 1.00 0.00 C ATOM 595 O VAL A 41 7.443 -16.981 -2.723 1.00 0.00 O ATOM 596 CB VAL A 41 4.796 -18.259 -2.504 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.780 -16.730 -2.435 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.461 -18.798 -3.022 1.00 0.00 C ATOM 0 H VAL A 41 5.703 -20.626 -2.457 1.00 0.00 H new ATOM 0 HA VAL A 41 5.769 -18.404 -4.379 1.00 0.00 H new ATOM 0 HB VAL A 41 4.941 -18.639 -1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.944 -16.402 -1.817 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.714 -16.376 -1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.671 -16.322 -3.440 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.651 -18.430 -2.392 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.306 -18.461 -4.047 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.474 -19.888 -2.996 1.00 0.00 H new ATOM 608 N GLY A 42 8.281 -19.080 -2.804 1.00 0.00 N ATOM 609 CA GLY A 42 9.618 -18.681 -2.397 1.00 0.00 C ATOM 610 C GLY A 42 9.860 -17.199 -2.689 1.00 0.00 C ATOM 611 O GLY A 42 10.443 -16.488 -1.871 1.00 0.00 O ATOM 0 H GLY A 42 8.168 -20.079 -2.977 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.750 -18.872 -1.332 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.358 -19.285 -2.923 1.00 0.00 H new ATOM 615 N SER A 43 9.401 -16.775 -3.857 1.00 0.00 N ATOM 616 CA SER A 43 9.561 -15.390 -4.267 1.00 0.00 C ATOM 617 C SER A 43 9.358 -14.463 -3.067 1.00 0.00 C ATOM 618 O SER A 43 9.928 -13.374 -3.017 1.00 0.00 O ATOM 619 CB SER A 43 8.582 -15.031 -5.387 1.00 0.00 C ATOM 620 OG SER A 43 7.250 -15.435 -5.082 1.00 0.00 O ATOM 0 H SER A 43 8.918 -17.367 -4.533 1.00 0.00 H new ATOM 0 HA SER A 43 10.573 -15.261 -4.651 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.604 -13.955 -5.557 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.902 -15.507 -6.314 1.00 0.00 H new ATOM 0 HG SER A 43 7.243 -15.926 -4.234 1.00 0.00 H new ATOM 626 N ARG A 44 8.546 -14.929 -2.130 1.00 0.00 N ATOM 627 CA ARG A 44 8.261 -14.155 -0.934 1.00 0.00 C ATOM 628 C ARG A 44 8.414 -15.029 0.313 1.00 0.00 C ATOM 629 O ARG A 44 8.804 -16.192 0.216 1.00 0.00 O ATOM 630 CB ARG A 44 6.844 -13.580 -0.974 1.00 0.00 C ATOM 631 CG ARG A 44 6.588 -12.843 -2.290 1.00 0.00 C ATOM 632 CD ARG A 44 6.545 -11.329 -2.071 1.00 0.00 C ATOM 633 NE ARG A 44 6.132 -10.649 -3.319 1.00 0.00 N ATOM 634 CZ ARG A 44 6.281 -9.336 -3.544 1.00 0.00 C ATOM 635 NH1 ARG A 44 6.834 -8.555 -2.607 1.00 0.00 N ATOM 636 NH2 ARG A 44 5.876 -8.805 -4.706 1.00 0.00 N ATOM 0 H ARG A 44 8.076 -15.833 -2.175 1.00 0.00 H new ATOM 0 HA ARG A 44 8.974 -13.331 -0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.118 -14.384 -0.856 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.701 -12.897 -0.137 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.372 -13.088 -3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.645 -13.179 -2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.848 -11.089 -1.268 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.526 -10.970 -1.759 1.00 0.00 H new ATOM 0 HE ARG A 44 5.707 -11.215 -4.054 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.142 -8.959 -1.723 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.948 -7.556 -2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.454 -9.400 -5.419 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.989 -7.806 -4.877 1.00 0.00 H new ATOM 650 N SER A 45 8.100 -14.435 1.455 1.00 0.00 N ATOM 651 CA SER A 45 8.198 -15.145 2.719 1.00 0.00 C ATOM 652 C SER A 45 6.839 -15.739 3.092 1.00 0.00 C ATOM 653 O SER A 45 5.810 -15.329 2.557 1.00 0.00 O ATOM 654 CB SER A 45 8.698 -14.221 3.832 1.00 0.00 C ATOM 655 OG SER A 45 9.193 -12.987 3.319 1.00 0.00 O ATOM 0 H SER A 45 7.778 -13.470 1.531 1.00 0.00 H new ATOM 0 HA SER A 45 8.920 -15.953 2.603 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.886 -14.023 4.531 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.486 -14.723 4.393 1.00 0.00 H new ATOM 0 HG SER A 45 9.501 -12.425 4.060 1.00 0.00 H new ATOM 661 N PRO A 46 6.879 -16.721 4.032 1.00 0.00 N ATOM 662 CA PRO A 46 5.663 -17.375 4.484 1.00 0.00 C ATOM 663 C PRO A 46 4.865 -16.464 5.419 1.00 0.00 C ATOM 664 O PRO A 46 3.645 -16.587 5.520 1.00 0.00 O ATOM 665 CB PRO A 46 6.131 -18.654 5.158 1.00 0.00 C ATOM 666 CG PRO A 46 7.604 -18.446 5.470 1.00 0.00 C ATOM 667 CD PRO A 46 8.079 -17.232 4.688 1.00 0.00 C ATOM 0 HA PRO A 46 4.978 -17.599 3.667 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.562 -18.847 6.068 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.988 -19.515 4.505 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.750 -18.292 6.539 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.181 -19.328 5.193 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.519 -16.484 5.347 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.843 -17.504 3.960 1.00 0.00 H new ATOM 675 N GLU A 47 5.586 -15.571 6.080 1.00 0.00 N ATOM 676 CA GLU A 47 4.961 -14.640 7.004 1.00 0.00 C ATOM 677 C GLU A 47 4.219 -13.546 6.234 1.00 0.00 C ATOM 678 O GLU A 47 3.302 -12.920 6.765 1.00 0.00 O ATOM 679 CB GLU A 47 5.994 -14.035 7.957 1.00 0.00 C ATOM 680 CG GLU A 47 6.645 -15.119 8.819 1.00 0.00 C ATOM 681 CD GLU A 47 7.200 -14.527 10.116 1.00 0.00 C ATOM 682 OE1 GLU A 47 6.450 -13.757 10.755 1.00 0.00 O ATOM 683 OE2 GLU A 47 8.361 -14.859 10.440 1.00 0.00 O ATOM 0 H GLU A 47 6.598 -15.472 5.994 1.00 0.00 H new ATOM 0 HA GLU A 47 4.237 -15.188 7.607 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.760 -13.512 7.384 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.514 -13.295 8.598 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.913 -15.892 9.052 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.449 -15.599 8.261 1.00 0.00 H new ATOM 690 N GLU A 48 4.643 -13.347 4.994 1.00 0.00 N ATOM 691 CA GLU A 48 4.030 -12.340 4.146 1.00 0.00 C ATOM 692 C GLU A 48 2.813 -12.922 3.424 1.00 0.00 C ATOM 693 O GLU A 48 1.845 -12.211 3.159 1.00 0.00 O ATOM 694 CB GLU A 48 5.042 -11.775 3.147 1.00 0.00 C ATOM 695 CG GLU A 48 6.245 -11.167 3.870 1.00 0.00 C ATOM 696 CD GLU A 48 5.817 -10.000 4.763 1.00 0.00 C ATOM 697 OE1 GLU A 48 5.260 -10.288 5.844 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.055 -8.847 4.344 1.00 0.00 O ATOM 0 H GLU A 48 5.404 -13.867 4.557 1.00 0.00 H new ATOM 0 HA GLU A 48 3.694 -11.518 4.777 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.378 -12.567 2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.563 -11.016 2.529 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.735 -11.931 4.474 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.976 -10.821 3.139 1.00 0.00 H new ATOM 705 N CYS A 49 2.902 -14.210 3.127 1.00 0.00 N ATOM 706 CA CYS A 49 1.820 -14.896 2.441 1.00 0.00 C ATOM 707 C CYS A 49 0.546 -14.736 3.272 1.00 0.00 C ATOM 708 O CYS A 49 -0.559 -14.761 2.732 1.00 0.00 O ATOM 709 CB CYS A 49 2.155 -16.367 2.186 1.00 0.00 C ATOM 710 SG CYS A 49 3.685 -16.498 1.192 1.00 0.00 S ATOM 0 H CYS A 49 3.706 -14.797 3.349 1.00 0.00 H new ATOM 0 HA CYS A 49 1.669 -14.450 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.282 -16.889 3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.330 -16.851 1.664 1.00 0.00 H new ATOM 0 HG CYS A 49 4.597 -15.721 1.695 1.00 0.00 H new ATOM 716 N GLN A 50 0.742 -14.575 4.573 1.00 0.00 N ATOM 717 CA GLN A 50 -0.377 -14.411 5.484 1.00 0.00 C ATOM 718 C GLN A 50 -0.914 -12.980 5.413 1.00 0.00 C ATOM 719 O GLN A 50 -2.119 -12.770 5.282 1.00 0.00 O ATOM 720 CB GLN A 50 0.022 -14.776 6.915 1.00 0.00 C ATOM 721 CG GLN A 50 -1.133 -14.531 7.887 1.00 0.00 C ATOM 722 CD GLN A 50 -0.683 -14.727 9.336 1.00 0.00 C ATOM 723 OE1 GLN A 50 0.265 -14.118 9.806 1.00 0.00 O ATOM 724 NE2 GLN A 50 -1.412 -15.608 10.015 1.00 0.00 N ATOM 0 H GLN A 50 1.660 -14.555 5.017 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.171 -15.092 5.179 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.321 -15.823 6.957 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.887 -14.185 7.217 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.515 -13.519 7.755 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.953 -15.213 7.662 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.192 -16.082 9.561 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.191 -15.809 10.990 1.00 0.00 H new ATOM 733 N ARG A 51 0.007 -12.031 5.504 1.00 0.00 N ATOM 734 CA ARG A 51 -0.358 -10.626 5.452 1.00 0.00 C ATOM 735 C ARG A 51 -1.058 -10.308 4.129 1.00 0.00 C ATOM 736 O ARG A 51 -2.152 -9.745 4.121 1.00 0.00 O ATOM 737 CB ARG A 51 0.874 -9.731 5.597 1.00 0.00 C ATOM 738 CG ARG A 51 0.894 -9.042 6.964 1.00 0.00 C ATOM 739 CD ARG A 51 2.318 -8.969 7.520 1.00 0.00 C ATOM 740 NE ARG A 51 2.765 -7.560 7.580 1.00 0.00 N ATOM 741 CZ ARG A 51 2.259 -6.646 8.420 1.00 0.00 C ATOM 742 NH1 ARG A 51 1.285 -6.989 9.275 1.00 0.00 N ATOM 743 NH2 ARG A 51 2.726 -5.391 8.405 1.00 0.00 N ATOM 0 H ARG A 51 1.005 -12.208 5.613 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.036 -10.429 6.282 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.778 -10.328 5.473 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.877 -8.980 4.807 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.483 -8.037 6.875 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.256 -9.587 7.659 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.352 -9.413 8.515 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.994 -9.547 6.890 1.00 0.00 H new ATOM 0 HE ARG A 51 3.505 -7.266 6.942 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.929 -7.945 9.286 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.900 -6.294 9.914 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.467 -5.130 7.754 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.341 -4.696 9.044 1.00 0.00 H new ATOM 757 N LYS A 52 -0.399 -10.682 3.043 1.00 0.00 N ATOM 758 CA LYS A 52 -0.944 -10.444 1.717 1.00 0.00 C ATOM 759 C LYS A 52 -2.364 -11.009 1.646 1.00 0.00 C ATOM 760 O LYS A 52 -3.331 -10.256 1.536 1.00 0.00 O ATOM 761 CB LYS A 52 -0.006 -11.000 0.644 1.00 0.00 C ATOM 762 CG LYS A 52 -0.737 -11.169 -0.689 1.00 0.00 C ATOM 763 CD LYS A 52 -1.140 -9.811 -1.269 1.00 0.00 C ATOM 764 CE LYS A 52 -0.379 -9.520 -2.564 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.283 -8.927 -3.574 1.00 0.00 N ATOM 0 H LYS A 52 0.508 -11.148 3.054 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.016 -9.374 1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.843 -10.329 0.515 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.394 -11.961 0.968 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.095 -11.694 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.625 -11.785 -0.546 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.213 -9.798 -1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.938 -9.026 -0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.447 -8.838 -2.362 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.055 -10.441 -2.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.751 -8.736 -4.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.057 -9.590 -3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.678 -8.037 -3.207 1.00 0.00 H new