USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 328 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 ASN : amide:sc= -7.1! C(o=-7.1!,f=-23!) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0301 (180deg=-0.357) USER MOD Single : A 17 GLN : amide:sc= -0.0206 X(o=-0.021,f=-0.017) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0261) USER MOD Single : A 20 HIS : no HE2:sc= -0.762 K(o=-0.76,f=-1.5!) 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= -0.0433 X(o=-0.043,f=-0.26) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -55:sc= 1.24 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 147:sc= -2! USER MOD Single : A 49 CYS SG : rot 46:sc= 0.553 USER MOD Single : A 50 GLN : amide:sc=-0.00353 X(o=-0.0035,f=-0.0038) USER MOD Single : A 52 LYS NZ :NH3+ -126:sc= -1.61 (180deg=-2.86!) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 1.953 -7.895 -4.850 1.00 0.00 N ATOM 116 CA TRP A 11 2.630 -9.030 -5.455 1.00 0.00 C ATOM 117 C TRP A 11 2.268 -9.059 -6.941 1.00 0.00 C ATOM 118 O TRP A 11 1.558 -8.181 -7.428 1.00 0.00 O ATOM 119 CB TRP A 11 2.276 -10.330 -4.729 1.00 0.00 C ATOM 120 CG TRP A 11 2.803 -10.405 -3.294 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.279 -9.407 -2.537 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.889 -11.586 -2.470 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.664 -9.857 -1.291 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.419 -11.224 -1.249 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.530 -12.917 -2.748 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.638 -12.135 -0.208 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.755 -13.815 -1.697 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.288 -13.466 -0.462 1.00 0.00 C ATOM 0 HA TRP A 11 3.711 -8.929 -5.361 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.192 -10.442 -4.713 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.675 -11.171 -5.296 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.352 -8.380 -2.862 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.056 -9.290 -0.539 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.114 -13.222 -3.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.055 -11.827 0.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.496 -14.851 -1.858 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.432 -14.219 0.299 1.00 0.00 H new ATOM 139 N ASN A 12 2.774 -10.077 -7.621 1.00 0.00 N ATOM 140 CA ASN A 12 2.514 -10.232 -9.042 1.00 0.00 C ATOM 141 C ASN A 12 1.832 -11.579 -9.288 1.00 0.00 C ATOM 142 O ASN A 12 1.916 -12.482 -8.456 1.00 0.00 O ATOM 143 CB ASN A 12 3.815 -10.207 -9.846 1.00 0.00 C ATOM 144 CG ASN A 12 4.660 -11.449 -9.561 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.386 -12.225 -8.660 1.00 0.00 O ATOM 146 ND2 ASN A 12 5.701 -11.595 -10.376 1.00 0.00 N ATOM 0 H ASN A 12 3.363 -10.803 -7.214 1.00 0.00 H new ATOM 0 HA ASN A 12 1.878 -9.406 -9.360 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.588 -10.154 -10.911 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.384 -9.311 -9.597 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.326 -12.393 -10.267 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.874 -10.909 -11.110 1.00 0.00 H new ATOM 153 N GLU A 13 1.173 -11.673 -10.433 1.00 0.00 N ATOM 154 CA GLU A 13 0.477 -12.895 -10.799 1.00 0.00 C ATOM 155 C GLU A 13 1.323 -14.116 -10.434 1.00 0.00 C ATOM 156 O GLU A 13 0.847 -15.026 -9.756 1.00 0.00 O ATOM 157 CB GLU A 13 0.121 -12.899 -12.287 1.00 0.00 C ATOM 158 CG GLU A 13 -1.366 -13.194 -12.494 1.00 0.00 C ATOM 159 CD GLU A 13 -1.578 -14.135 -13.682 1.00 0.00 C ATOM 160 OE1 GLU A 13 -0.796 -14.012 -14.649 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.517 -14.955 -13.596 1.00 0.00 O ATOM 0 H GLU A 13 1.106 -10.922 -11.120 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.456 -12.942 -10.237 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.368 -11.933 -12.726 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.720 -13.648 -12.806 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.780 -13.643 -11.591 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.905 -12.262 -12.663 1.00 0.00 H new ATOM 168 N LYS A 14 2.563 -14.098 -10.901 1.00 0.00 N ATOM 169 CA LYS A 14 3.480 -15.193 -10.632 1.00 0.00 C ATOM 170 C LYS A 14 3.419 -15.550 -9.146 1.00 0.00 C ATOM 171 O LYS A 14 3.315 -16.723 -8.790 1.00 0.00 O ATOM 172 CB LYS A 14 4.886 -14.847 -11.124 1.00 0.00 C ATOM 173 CG LYS A 14 5.081 -15.282 -12.579 1.00 0.00 C ATOM 174 CD LYS A 14 4.101 -14.557 -13.503 1.00 0.00 C ATOM 175 CE LYS A 14 4.324 -14.959 -14.962 1.00 0.00 C ATOM 176 NZ LYS A 14 5.674 -14.552 -15.412 1.00 0.00 N ATOM 0 H LYS A 14 2.954 -13.343 -11.464 1.00 0.00 H new ATOM 0 HA LYS A 14 3.183 -16.083 -11.186 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.052 -13.773 -11.036 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.627 -15.336 -10.492 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.104 -15.072 -12.891 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.937 -16.359 -12.663 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.078 -14.792 -13.210 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.224 -13.479 -13.396 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.208 -16.037 -15.070 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.568 -14.492 -15.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.712 -14.563 -16.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.880 -13.592 -15.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.381 -15.214 -15.033 1.00 0.00 H new ATOM 190 N GLU A 15 3.486 -14.518 -8.318 1.00 0.00 N ATOM 191 CA GLU A 15 3.441 -14.709 -6.879 1.00 0.00 C ATOM 192 C GLU A 15 2.042 -15.153 -6.446 1.00 0.00 C ATOM 193 O GLU A 15 1.889 -16.178 -5.784 1.00 0.00 O ATOM 194 CB GLU A 15 3.863 -13.435 -6.143 1.00 0.00 C ATOM 195 CG GLU A 15 5.348 -13.141 -6.366 1.00 0.00 C ATOM 196 CD GLU A 15 5.602 -11.634 -6.449 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.640 -10.881 -6.182 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.751 -11.269 -6.777 1.00 0.00 O ATOM 0 H GLU A 15 3.571 -13.546 -8.617 1.00 0.00 H new ATOM 0 HA GLU A 15 4.149 -15.494 -6.614 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.265 -12.593 -6.493 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.666 -13.544 -5.077 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.933 -13.568 -5.551 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.683 -13.621 -7.285 1.00 0.00 H new ATOM 205 N LEU A 16 1.056 -14.359 -6.838 1.00 0.00 N ATOM 206 CA LEU A 16 -0.325 -14.657 -6.499 1.00 0.00 C ATOM 207 C LEU A 16 -0.621 -16.122 -6.828 1.00 0.00 C ATOM 208 O LEU A 16 -0.792 -16.942 -5.928 1.00 0.00 O ATOM 209 CB LEU A 16 -1.271 -13.669 -7.186 1.00 0.00 C ATOM 210 CG LEU A 16 -1.425 -12.307 -6.507 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.899 -12.466 -5.061 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.131 -11.497 -6.601 1.00 0.00 C ATOM 0 H LEU A 16 1.186 -13.509 -7.387 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.491 -14.530 -5.429 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.919 -13.507 -8.205 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.256 -14.130 -7.259 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.194 -11.746 -7.038 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.000 -11.483 -4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.863 -12.974 -5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.171 -13.055 -4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.268 -10.533 -6.110 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.676 -12.042 -6.111 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.123 -11.338 -7.649 1.00 0.00 H new ATOM 224 N GLN A 17 -0.672 -16.406 -8.122 1.00 0.00 N ATOM 225 CA GLN A 17 -0.945 -17.757 -8.581 1.00 0.00 C ATOM 226 C GLN A 17 -0.232 -18.775 -7.688 1.00 0.00 C ATOM 227 O GLN A 17 -0.793 -19.820 -7.361 1.00 0.00 O ATOM 228 CB GLN A 17 -0.537 -17.932 -10.045 1.00 0.00 C ATOM 229 CG GLN A 17 0.983 -18.046 -10.180 1.00 0.00 C ATOM 230 CD GLN A 17 1.385 -18.315 -11.632 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.950 -17.649 -12.557 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.238 -19.325 -11.779 1.00 0.00 N ATOM 0 H GLN A 17 -0.529 -15.723 -8.866 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.019 -17.932 -8.514 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.010 -18.825 -10.454 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.895 -17.085 -10.630 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.453 -17.126 -9.833 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.349 -18.851 -9.542 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.563 -19.841 -10.961 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.567 -19.583 -12.709 1.00 0.00 H new ATOM 241 N LYS A 18 0.994 -18.434 -7.318 1.00 0.00 N ATOM 242 CA LYS A 18 1.789 -19.305 -6.469 1.00 0.00 C ATOM 243 C LYS A 18 1.147 -19.383 -5.083 1.00 0.00 C ATOM 244 O LYS A 18 0.946 -20.473 -4.549 1.00 0.00 O ATOM 245 CB LYS A 18 3.248 -18.845 -6.447 1.00 0.00 C ATOM 246 CG LYS A 18 4.010 -19.380 -7.660 1.00 0.00 C ATOM 247 CD LYS A 18 5.520 -19.211 -7.477 1.00 0.00 C ATOM 248 CE LYS A 18 6.105 -18.300 -8.559 1.00 0.00 C ATOM 249 NZ LYS A 18 6.054 -18.966 -9.880 1.00 0.00 N ATOM 0 H LYS A 18 1.456 -17.567 -7.591 1.00 0.00 H new ATOM 0 HA LYS A 18 1.805 -20.318 -6.870 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.289 -17.756 -6.439 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.728 -19.189 -5.531 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.774 -20.434 -7.807 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.688 -18.853 -8.558 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.726 -18.791 -6.493 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.006 -20.186 -7.516 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.548 -17.364 -8.595 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.136 -18.048 -8.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.644 -18.441 -10.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.410 -19.939 -9.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.072 -18.987 -10.221 1.00 0.00 H new ATOM 263 N LEU A 19 0.843 -18.214 -4.539 1.00 0.00 N ATOM 264 CA LEU A 19 0.229 -18.136 -3.225 1.00 0.00 C ATOM 265 C LEU A 19 -1.077 -18.933 -3.230 1.00 0.00 C ATOM 266 O LEU A 19 -1.278 -19.808 -2.389 1.00 0.00 O ATOM 267 CB LEU A 19 0.057 -16.677 -2.799 1.00 0.00 C ATOM 268 CG LEU A 19 -0.780 -16.440 -1.540 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.065 -16.976 -0.298 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.147 -14.961 -1.397 1.00 0.00 C ATOM 0 H LEU A 19 1.011 -17.312 -4.985 1.00 0.00 H new ATOM 0 HA LEU A 19 0.877 -18.588 -2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.046 -16.247 -2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.400 -16.130 -3.624 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.713 -16.995 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.681 -16.795 0.583 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.104 -18.047 -0.409 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.892 -16.468 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.742 -14.819 -0.495 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.237 -14.365 -1.329 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.724 -14.644 -2.265 1.00 0.00 H new ATOM 282 N HIS A 20 -1.932 -18.602 -4.187 1.00 0.00 N ATOM 283 CA HIS A 20 -3.213 -19.276 -4.312 1.00 0.00 C ATOM 284 C HIS A 20 -2.986 -20.757 -4.623 1.00 0.00 C ATOM 285 O HIS A 20 -3.432 -21.627 -3.878 1.00 0.00 O ATOM 286 CB HIS A 20 -4.094 -18.580 -5.352 1.00 0.00 C ATOM 287 CG HIS A 20 -4.422 -17.145 -5.017 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.721 -16.680 -4.905 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.608 -16.079 -4.769 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.678 -15.390 -4.605 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.368 -15.019 -4.522 1.00 0.00 N ATOM 0 H HIS A 20 -1.762 -17.876 -4.883 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.752 -19.218 -3.367 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.591 -18.611 -6.318 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.024 -19.139 -5.458 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.567 -17.236 -5.032 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.528 -16.095 -4.773 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.531 -14.745 -4.453 1.00 0.00 H new ATOM 299 N CYS A 21 -2.291 -20.997 -5.726 1.00 0.00 N ATOM 300 CA CYS A 21 -1.999 -22.357 -6.145 1.00 0.00 C ATOM 301 C CYS A 21 -1.609 -23.168 -4.908 1.00 0.00 C ATOM 302 O CYS A 21 -2.363 -24.032 -4.464 1.00 0.00 O ATOM 303 CB CYS A 21 -0.910 -22.397 -7.220 1.00 0.00 C ATOM 304 SG CYS A 21 -0.519 -24.132 -7.651 1.00 0.00 S ATOM 0 H CYS A 21 -1.922 -20.272 -6.342 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.885 -22.797 -6.602 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.244 -21.860 -8.108 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.013 -21.892 -6.860 1.00 0.00 H new ATOM 0 HG CYS A 21 0.405 -24.154 -8.565 1.00 0.00 H new ATOM 310 N ALA A 22 -0.431 -22.860 -4.385 1.00 0.00 N ATOM 311 CA ALA A 22 0.069 -23.549 -3.208 1.00 0.00 C ATOM 312 C ALA A 22 -1.046 -23.641 -2.164 1.00 0.00 C ATOM 313 O ALA A 22 -1.385 -24.731 -1.706 1.00 0.00 O ATOM 314 CB ALA A 22 1.306 -22.823 -2.677 1.00 0.00 C ATOM 0 H ALA A 22 0.192 -22.142 -4.755 1.00 0.00 H new ATOM 0 HA ALA A 22 0.371 -24.566 -3.459 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.681 -23.341 -1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.079 -22.811 -3.446 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.041 -21.799 -2.413 1.00 0.00 H new ATOM 320 N PHE A 23 -1.586 -22.481 -1.819 1.00 0.00 N ATOM 321 CA PHE A 23 -2.656 -22.416 -0.837 1.00 0.00 C ATOM 322 C PHE A 23 -3.773 -23.404 -1.179 1.00 0.00 C ATOM 323 O PHE A 23 -4.439 -23.927 -0.286 1.00 0.00 O ATOM 324 CB PHE A 23 -3.218 -20.994 -0.882 1.00 0.00 C ATOM 325 CG PHE A 23 -4.615 -20.858 -0.273 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.716 -21.029 -1.052 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.755 -20.565 1.048 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.013 -20.902 -0.487 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.052 -20.439 1.613 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.153 -20.610 0.834 1.00 0.00 C ATOM 0 H PHE A 23 -1.303 -21.579 -2.202 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.271 -22.670 0.151 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.536 -20.328 -0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.251 -20.660 -1.919 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.604 -21.261 -2.101 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.880 -20.428 1.667 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.888 -21.037 -1.106 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.164 -20.207 2.662 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.139 -20.514 1.264 1.00 0.00 H new ATOM 340 N ALA A 24 -3.944 -23.631 -2.473 1.00 0.00 N ATOM 341 CA ALA A 24 -4.970 -24.547 -2.943 1.00 0.00 C ATOM 342 C ALA A 24 -4.422 -25.975 -2.917 1.00 0.00 C ATOM 343 O ALA A 24 -5.006 -26.856 -2.288 1.00 0.00 O ATOM 344 CB ALA A 24 -5.430 -24.124 -4.340 1.00 0.00 C ATOM 0 H ALA A 24 -3.390 -23.197 -3.211 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.842 -24.516 -2.289 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.199 -24.811 -4.693 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.837 -23.113 -4.299 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.582 -24.146 -5.025 1.00 0.00 H new ATOM 350 N SER A 25 -3.307 -26.160 -3.608 1.00 0.00 N ATOM 351 CA SER A 25 -2.674 -27.466 -3.671 1.00 0.00 C ATOM 352 C SER A 25 -2.435 -28.002 -2.258 1.00 0.00 C ATOM 353 O SER A 25 -2.858 -29.109 -1.930 1.00 0.00 O ATOM 354 CB SER A 25 -1.355 -27.402 -4.445 1.00 0.00 C ATOM 355 OG SER A 25 -1.275 -28.411 -5.448 1.00 0.00 O ATOM 0 H SER A 25 -2.826 -25.427 -4.129 1.00 0.00 H new ATOM 0 HA SER A 25 -3.343 -28.144 -4.201 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.254 -26.421 -4.909 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.522 -27.514 -3.751 1.00 0.00 H new ATOM 0 HG SER A 25 -0.420 -28.336 -5.920 1.00 0.00 H new ATOM 361 N LEU A 26 -1.758 -27.190 -1.459 1.00 0.00 N ATOM 362 CA LEU A 26 -1.457 -27.568 -0.089 1.00 0.00 C ATOM 363 C LEU A 26 -2.695 -27.340 0.782 1.00 0.00 C ATOM 364 O LEU A 26 -3.420 -26.365 0.593 1.00 0.00 O ATOM 365 CB LEU A 26 -0.211 -26.833 0.409 1.00 0.00 C ATOM 366 CG LEU A 26 1.125 -27.322 -0.152 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.112 -26.163 -0.306 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.699 -28.453 0.704 1.00 0.00 C ATOM 0 H LEU A 26 -1.410 -26.272 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.216 -28.630 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.318 -25.775 0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.177 -26.912 1.496 1.00 0.00 H new ATOM 0 HG LEU A 26 0.948 -27.730 -1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.054 -26.538 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.698 -25.420 -0.988 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.289 -25.704 0.667 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.649 -28.782 0.283 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.858 -28.095 1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.000 -29.289 0.719 1.00 0.00 H new ATOM 380 N PRO A 27 -2.904 -28.281 1.741 1.00 0.00 N ATOM 381 CA PRO A 27 -4.041 -28.192 2.641 1.00 0.00 C ATOM 382 C PRO A 27 -3.819 -27.111 3.701 1.00 0.00 C ATOM 383 O PRO A 27 -2.679 -26.769 4.015 1.00 0.00 O ATOM 384 CB PRO A 27 -4.183 -29.584 3.235 1.00 0.00 C ATOM 385 CG PRO A 27 -2.848 -30.274 3.004 1.00 0.00 C ATOM 386 CD PRO A 27 -2.066 -29.449 1.994 1.00 0.00 C ATOM 0 HA PRO A 27 -4.957 -27.895 2.131 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.417 -29.533 4.298 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.994 -30.132 2.756 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.294 -30.357 3.939 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.001 -31.287 2.633 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.092 -29.160 2.388 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.885 -30.012 1.078 1.00 0.00 H new ATOM 394 N LYS A 28 -4.925 -26.602 4.223 1.00 0.00 N ATOM 395 CA LYS A 28 -4.866 -25.567 5.240 1.00 0.00 C ATOM 396 C LYS A 28 -4.901 -26.216 6.625 1.00 0.00 C ATOM 397 O LYS A 28 -4.791 -25.529 7.639 1.00 0.00 O ATOM 398 CB LYS A 28 -5.971 -24.533 5.017 1.00 0.00 C ATOM 399 CG LYS A 28 -5.769 -23.789 3.695 1.00 0.00 C ATOM 400 CD LYS A 28 -6.206 -24.651 2.509 1.00 0.00 C ATOM 401 CE LYS A 28 -7.069 -23.846 1.535 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.444 -23.696 2.062 1.00 0.00 N ATOM 0 H LYS A 28 -5.868 -26.888 3.960 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.928 -25.017 5.169 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.942 -25.028 5.015 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.979 -23.820 5.842 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.341 -22.861 3.705 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.720 -23.516 3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.327 -25.035 1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.766 -25.514 2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.626 -22.863 1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.097 -24.345 0.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.016 -23.147 1.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.870 -24.636 2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.413 -23.199 2.975 1.00 0.00 H new ATOM 416 N HIS A 29 -5.054 -27.532 6.623 1.00 0.00 N ATOM 417 CA HIS A 29 -5.105 -28.282 7.867 1.00 0.00 C ATOM 418 C HIS A 29 -3.688 -28.683 8.282 1.00 0.00 C ATOM 419 O HIS A 29 -3.508 -29.458 9.220 1.00 0.00 O ATOM 420 CB HIS A 29 -6.048 -29.480 7.741 1.00 0.00 C ATOM 421 CG HIS A 29 -7.105 -29.320 6.674 1.00 0.00 C ATOM 422 ND1 HIS A 29 -6.976 -29.857 5.405 1.00 0.00 N ATOM 423 CD2 HIS A 29 -8.308 -28.679 6.701 1.00 0.00 C ATOM 424 CE1 HIS A 29 -8.059 -29.547 4.708 1.00 0.00 C ATOM 425 NE2 HIS A 29 -8.884 -28.816 5.513 1.00 0.00 N ATOM 0 H HIS A 29 -5.144 -28.098 5.780 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.514 -27.654 8.658 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.459 -30.371 7.524 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -6.537 -29.647 8.701 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.722 -28.149 7.546 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -8.255 -29.824 3.683 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.793 -28.438 5.246 1.00 0.00 H new ATOM 433 N LYS A 30 -2.718 -28.138 7.563 1.00 0.00 N ATOM 434 CA LYS A 30 -1.323 -28.430 7.845 1.00 0.00 C ATOM 435 C LYS A 30 -0.793 -27.424 8.869 1.00 0.00 C ATOM 436 O LYS A 30 -1.438 -26.413 9.142 1.00 0.00 O ATOM 437 CB LYS A 30 -0.512 -28.473 6.548 1.00 0.00 C ATOM 438 CG LYS A 30 -0.221 -29.916 6.131 1.00 0.00 C ATOM 439 CD LYS A 30 1.134 -30.021 5.428 1.00 0.00 C ATOM 440 CE LYS A 30 1.390 -31.449 4.942 1.00 0.00 C ATOM 441 NZ LYS A 30 2.628 -31.989 5.549 1.00 0.00 N ATOM 0 H LYS A 30 -2.871 -27.496 6.785 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.223 -29.420 8.289 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.061 -27.965 5.755 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.425 -27.934 6.683 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.230 -30.561 7.010 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.008 -30.272 5.466 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.163 -29.334 4.582 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.927 -29.718 6.112 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.544 -32.085 5.201 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.476 -31.460 3.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.787 -32.959 5.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.436 -31.391 5.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.532 -31.997 6.585 1.00 0.00 H new ATOM 455 N PRO A 31 0.408 -27.744 9.421 1.00 0.00 N ATOM 456 CA PRO A 31 1.032 -26.880 10.408 1.00 0.00 C ATOM 457 C PRO A 31 1.629 -25.635 9.749 1.00 0.00 C ATOM 458 O PRO A 31 0.999 -24.579 9.726 1.00 0.00 O ATOM 459 CB PRO A 31 2.077 -27.751 11.088 1.00 0.00 C ATOM 460 CG PRO A 31 2.320 -28.921 10.149 1.00 0.00 C ATOM 461 CD PRO A 31 1.201 -28.933 9.120 1.00 0.00 C ATOM 0 HA PRO A 31 0.320 -26.491 11.136 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.997 -27.193 11.263 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.725 -28.097 12.060 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.288 -28.822 9.659 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.338 -29.859 10.704 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.596 -28.899 8.105 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.601 -29.840 9.198 1.00 0.00 H new ATOM 469 N GLY A 32 2.836 -25.801 9.228 1.00 0.00 N ATOM 470 CA GLY A 32 3.524 -24.704 8.570 1.00 0.00 C ATOM 471 C GLY A 32 2.974 -24.478 7.160 1.00 0.00 C ATOM 472 O GLY A 32 3.732 -24.451 6.191 1.00 0.00 O ATOM 0 H GLY A 32 3.355 -26.679 9.248 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.410 -23.794 9.159 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.591 -24.919 8.518 1.00 0.00 H new ATOM 476 N PHE A 33 1.660 -24.323 7.090 1.00 0.00 N ATOM 477 CA PHE A 33 1.000 -24.101 5.815 1.00 0.00 C ATOM 478 C PHE A 33 1.658 -22.951 5.050 1.00 0.00 C ATOM 479 O PHE A 33 1.817 -23.021 3.832 1.00 0.00 O ATOM 480 CB PHE A 33 -0.452 -23.729 6.122 1.00 0.00 C ATOM 481 CG PHE A 33 -1.269 -23.342 4.887 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.470 -24.248 3.893 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.795 -22.092 4.785 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.228 -23.888 2.748 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.553 -21.732 3.639 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.754 -22.638 2.645 1.00 0.00 C ATOM 0 H PHE A 33 1.035 -24.347 7.896 1.00 0.00 H new ATOM 0 HA PHE A 33 1.069 -24.998 5.199 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.936 -24.572 6.616 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.462 -22.898 6.827 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.053 -25.241 3.975 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.636 -21.373 5.575 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.387 -24.607 1.958 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.970 -20.739 3.557 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.331 -22.365 1.774 1.00 0.00 H new ATOM 496 N TRP A 34 2.023 -21.919 5.796 1.00 0.00 N ATOM 497 CA TRP A 34 2.660 -20.755 5.203 1.00 0.00 C ATOM 498 C TRP A 34 4.025 -21.188 4.662 1.00 0.00 C ATOM 499 O TRP A 34 4.373 -20.873 3.525 1.00 0.00 O ATOM 500 CB TRP A 34 2.753 -19.608 6.211 1.00 0.00 C ATOM 501 CG TRP A 34 1.411 -18.945 6.525 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.850 -18.747 7.726 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.477 -18.399 5.570 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.372 -18.115 7.615 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.606 -17.897 6.262 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.545 -18.331 4.167 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.702 -17.291 5.636 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.558 -17.723 3.557 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.656 -17.213 4.239 1.00 0.00 C ATOM 0 H TRP A 34 1.890 -21.864 6.806 1.00 0.00 H new ATOM 0 HA TRP A 34 2.064 -20.368 4.376 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.185 -19.986 7.137 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.438 -18.853 5.825 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.298 -19.045 8.663 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.990 -17.856 8.384 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.382 -18.717 3.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.538 -16.905 6.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.556 -17.645 2.480 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.470 -16.759 3.694 1.00 0.00 H new ATOM 520 N SER A 35 4.760 -21.902 5.502 1.00 0.00 N ATOM 521 CA SER A 35 6.078 -22.380 5.122 1.00 0.00 C ATOM 522 C SER A 35 5.990 -23.178 3.819 1.00 0.00 C ATOM 523 O SER A 35 6.910 -23.146 3.004 1.00 0.00 O ATOM 524 CB SER A 35 6.693 -23.239 6.229 1.00 0.00 C ATOM 525 OG SER A 35 6.432 -24.626 6.036 1.00 0.00 O ATOM 0 H SER A 35 4.468 -22.161 6.444 1.00 0.00 H new ATOM 0 HA SER A 35 6.724 -21.515 4.969 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.770 -23.074 6.260 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.295 -22.926 7.194 1.00 0.00 H new ATOM 0 HG SER A 35 5.466 -24.768 5.949 1.00 0.00 H new ATOM 531 N GLU A 36 4.874 -23.875 3.664 1.00 0.00 N ATOM 532 CA GLU A 36 4.653 -24.680 2.474 1.00 0.00 C ATOM 533 C GLU A 36 4.394 -23.779 1.265 1.00 0.00 C ATOM 534 O GLU A 36 5.175 -23.770 0.314 1.00 0.00 O ATOM 535 CB GLU A 36 3.499 -25.662 2.683 1.00 0.00 C ATOM 536 CG GLU A 36 3.811 -26.641 3.818 1.00 0.00 C ATOM 537 CD GLU A 36 2.900 -27.868 3.748 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.771 -27.709 3.237 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.354 -28.938 4.208 1.00 0.00 O ATOM 0 H GLU A 36 4.113 -23.899 4.343 1.00 0.00 H new ATOM 0 HA GLU A 36 5.553 -25.264 2.282 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.586 -25.112 2.913 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.315 -26.214 1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.854 -26.953 3.758 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.683 -26.143 4.779 1.00 0.00 H new ATOM 546 N VAL A 37 3.295 -23.043 1.340 1.00 0.00 N ATOM 547 CA VAL A 37 2.923 -22.141 0.263 1.00 0.00 C ATOM 548 C VAL A 37 4.101 -21.216 -0.051 1.00 0.00 C ATOM 549 O VAL A 37 4.207 -20.695 -1.160 1.00 0.00 O ATOM 550 CB VAL A 37 1.648 -21.381 0.633 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.602 -22.324 1.230 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.956 -20.227 1.589 1.00 0.00 C ATOM 0 H VAL A 37 2.650 -23.053 2.130 1.00 0.00 H new ATOM 0 HA VAL A 37 2.699 -22.702 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 37 1.233 -20.957 -0.281 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.295 -21.759 1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.350 -23.096 0.502 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.004 -22.791 2.129 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.033 -19.703 1.836 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.406 -20.620 2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.650 -19.535 1.112 1.00 0.00 H new ATOM 562 N ALA A 38 4.956 -21.040 0.946 1.00 0.00 N ATOM 563 CA ALA A 38 6.122 -20.187 0.790 1.00 0.00 C ATOM 564 C ALA A 38 7.162 -20.904 -0.073 1.00 0.00 C ATOM 565 O ALA A 38 7.998 -20.261 -0.706 1.00 0.00 O ATOM 566 CB ALA A 38 6.668 -19.812 2.169 1.00 0.00 C ATOM 0 H ALA A 38 4.864 -21.474 1.865 1.00 0.00 H new ATOM 0 HA ALA A 38 5.854 -19.261 0.282 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.543 -19.172 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.901 -19.279 2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.950 -20.717 2.707 1.00 0.00 H new ATOM 572 N ALA A 39 7.075 -22.226 -0.071 1.00 0.00 N ATOM 573 CA ALA A 39 7.998 -23.037 -0.847 1.00 0.00 C ATOM 574 C ALA A 39 7.875 -22.669 -2.327 1.00 0.00 C ATOM 575 O ALA A 39 8.862 -22.305 -2.964 1.00 0.00 O ATOM 576 CB ALA A 39 7.716 -24.519 -0.589 1.00 0.00 C ATOM 0 H ALA A 39 6.380 -22.756 0.455 1.00 0.00 H new ATOM 0 HA ALA A 39 9.027 -22.843 -0.544 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.408 -25.128 -1.171 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.846 -24.735 0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.693 -24.751 -0.884 1.00 0.00 H new ATOM 582 N ALA A 40 6.655 -22.777 -2.831 1.00 0.00 N ATOM 583 CA ALA A 40 6.390 -22.460 -4.224 1.00 0.00 C ATOM 584 C ALA A 40 6.392 -20.941 -4.406 1.00 0.00 C ATOM 585 O ALA A 40 6.755 -20.440 -5.469 1.00 0.00 O ATOM 586 CB ALA A 40 5.065 -23.096 -4.649 1.00 0.00 C ATOM 0 H ALA A 40 5.839 -23.080 -2.300 1.00 0.00 H new ATOM 0 HA ALA A 40 7.170 -22.870 -4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.866 -22.858 -5.694 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.125 -24.178 -4.528 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.258 -22.706 -4.028 1.00 0.00 H new ATOM 592 N VAL A 41 5.982 -20.250 -3.352 1.00 0.00 N ATOM 593 CA VAL A 41 5.932 -18.798 -3.382 1.00 0.00 C ATOM 594 C VAL A 41 7.294 -18.236 -2.971 1.00 0.00 C ATOM 595 O VAL A 41 7.436 -17.032 -2.764 1.00 0.00 O ATOM 596 CB VAL A 41 4.787 -18.295 -2.500 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.765 -16.766 -2.449 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.443 -18.848 -2.978 1.00 0.00 C ATOM 0 H VAL A 41 5.681 -20.669 -2.472 1.00 0.00 H new ATOM 0 HA VAL A 41 5.726 -18.444 -4.392 1.00 0.00 H new ATOM 0 HB VAL A 41 4.958 -18.661 -1.488 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.942 -16.435 -1.816 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.707 -16.402 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.630 -16.370 -3.456 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.646 -18.475 -2.334 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.261 -18.526 -4.003 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.463 -19.937 -2.937 1.00 0.00 H new ATOM 608 N GLY A 42 8.262 -19.135 -2.866 1.00 0.00 N ATOM 609 CA GLY A 42 9.608 -18.745 -2.484 1.00 0.00 C ATOM 610 C GLY A 42 9.851 -17.262 -2.772 1.00 0.00 C ATOM 611 O GLY A 42 10.449 -16.558 -1.960 1.00 0.00 O ATOM 0 H GLY A 42 8.140 -20.133 -3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.761 -18.943 -1.423 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.334 -19.349 -3.029 1.00 0.00 H new ATOM 615 N SER A 43 9.376 -16.832 -3.932 1.00 0.00 N ATOM 616 CA SER A 43 9.534 -15.446 -4.338 1.00 0.00 C ATOM 617 C SER A 43 9.353 -14.523 -3.131 1.00 0.00 C ATOM 618 O SER A 43 9.927 -13.436 -3.083 1.00 0.00 O ATOM 619 CB SER A 43 8.541 -15.078 -5.441 1.00 0.00 C ATOM 620 OG SER A 43 9.035 -14.037 -6.280 1.00 0.00 O ATOM 0 H SER A 43 8.882 -17.419 -4.604 1.00 0.00 H new ATOM 0 HA SER A 43 10.541 -15.320 -4.736 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.327 -15.960 -6.045 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.599 -14.764 -4.991 1.00 0.00 H new ATOM 0 HG SER A 43 8.372 -13.832 -6.972 1.00 0.00 H new ATOM 626 N ARG A 44 8.551 -14.990 -2.185 1.00 0.00 N ATOM 627 CA ARG A 44 8.287 -14.220 -0.981 1.00 0.00 C ATOM 628 C ARG A 44 8.438 -15.105 0.259 1.00 0.00 C ATOM 629 O ARG A 44 8.807 -16.273 0.151 1.00 0.00 O ATOM 630 CB ARG A 44 6.877 -13.626 -1.006 1.00 0.00 C ATOM 631 CG ARG A 44 6.611 -12.902 -2.327 1.00 0.00 C ATOM 632 CD ARG A 44 6.587 -11.385 -2.127 1.00 0.00 C ATOM 633 NE ARG A 44 6.191 -10.715 -3.385 1.00 0.00 N ATOM 634 CZ ARG A 44 6.320 -9.400 -3.608 1.00 0.00 C ATOM 635 NH1 ARG A 44 6.835 -8.606 -2.659 1.00 0.00 N ATOM 636 NH2 ARG A 44 5.935 -8.878 -4.781 1.00 0.00 N ATOM 0 H ARG A 44 8.076 -15.891 -2.228 1.00 0.00 H new ATOM 0 HA ARG A 44 9.012 -13.407 -0.942 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.142 -14.419 -0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.757 -12.931 -0.175 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.382 -13.165 -3.051 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.659 -13.233 -2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.888 -11.126 -1.332 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.571 -11.036 -1.813 1.00 0.00 H new ATOM 0 HE ARG A 44 5.795 -11.290 -4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.129 -9.003 -1.766 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.933 -7.605 -2.829 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.544 -9.482 -5.504 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.033 -7.877 -4.951 1.00 0.00 H new ATOM 650 N SER A 45 8.145 -14.513 1.408 1.00 0.00 N ATOM 651 CA SER A 45 8.244 -15.233 2.666 1.00 0.00 C ATOM 652 C SER A 45 6.881 -15.818 3.043 1.00 0.00 C ATOM 653 O SER A 45 5.856 -15.416 2.494 1.00 0.00 O ATOM 654 CB SER A 45 8.757 -14.322 3.783 1.00 0.00 C ATOM 655 OG SER A 45 9.452 -13.188 3.270 1.00 0.00 O ATOM 0 H SER A 45 7.839 -13.544 1.494 1.00 0.00 H new ATOM 0 HA SER A 45 8.959 -16.046 2.539 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.917 -13.988 4.392 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.420 -14.888 4.437 1.00 0.00 H new ATOM 0 HG SER A 45 9.304 -12.419 3.859 1.00 0.00 H new ATOM 661 N PRO A 46 6.915 -16.782 4.001 1.00 0.00 N ATOM 662 CA PRO A 46 5.695 -17.427 4.457 1.00 0.00 C ATOM 663 C PRO A 46 4.894 -16.498 5.371 1.00 0.00 C ATOM 664 O PRO A 46 3.668 -16.585 5.430 1.00 0.00 O ATOM 665 CB PRO A 46 6.158 -18.694 5.157 1.00 0.00 C ATOM 666 CG PRO A 46 7.629 -18.482 5.474 1.00 0.00 C ATOM 667 CD PRO A 46 8.111 -17.283 4.673 1.00 0.00 C ATOM 0 HA PRO A 46 5.014 -17.666 3.640 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.584 -18.869 6.067 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.018 -19.566 4.519 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.768 -18.309 6.541 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.207 -19.370 5.217 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.549 -16.524 5.321 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.879 -17.569 3.954 1.00 0.00 H new ATOM 675 N GLU A 47 5.618 -15.630 6.062 1.00 0.00 N ATOM 676 CA GLU A 47 4.990 -14.686 6.970 1.00 0.00 C ATOM 677 C GLU A 47 4.239 -13.610 6.182 1.00 0.00 C ATOM 678 O GLU A 47 3.293 -13.010 6.690 1.00 0.00 O ATOM 679 CB GLU A 47 6.022 -14.058 7.909 1.00 0.00 C ATOM 680 CG GLU A 47 6.427 -15.037 9.012 1.00 0.00 C ATOM 681 CD GLU A 47 6.966 -14.292 10.235 1.00 0.00 C ATOM 682 OE1 GLU A 47 6.378 -13.240 10.564 1.00 0.00 O ATOM 683 OE2 GLU A 47 7.955 -14.792 10.814 1.00 0.00 O ATOM 0 H GLU A 47 6.634 -15.561 6.011 1.00 0.00 H new ATOM 0 HA GLU A 47 4.271 -15.227 7.584 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.903 -13.761 7.340 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.610 -13.153 8.355 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.567 -15.642 9.300 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.187 -15.722 8.635 1.00 0.00 H new ATOM 690 N GLU A 48 4.689 -13.400 4.954 1.00 0.00 N ATOM 691 CA GLU A 48 4.071 -12.407 4.091 1.00 0.00 C ATOM 692 C GLU A 48 2.843 -12.998 3.397 1.00 0.00 C ATOM 693 O GLU A 48 1.840 -12.310 3.210 1.00 0.00 O ATOM 694 CB GLU A 48 5.074 -11.870 3.068 1.00 0.00 C ATOM 695 CG GLU A 48 6.328 -11.331 3.759 1.00 0.00 C ATOM 696 CD GLU A 48 7.555 -11.469 2.855 1.00 0.00 C ATOM 697 OE1 GLU A 48 7.405 -12.103 1.788 1.00 0.00 O ATOM 698 OE2 GLU A 48 8.614 -10.937 3.251 1.00 0.00 O ATOM 0 H GLU A 48 5.474 -13.900 4.536 1.00 0.00 H new ATOM 0 HA GLU A 48 3.747 -11.569 4.708 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.350 -12.663 2.373 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.610 -11.078 2.480 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.181 -10.283 4.021 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.495 -11.872 4.690 1.00 0.00 H new ATOM 705 N CYS A 49 2.961 -14.266 3.033 1.00 0.00 N ATOM 706 CA CYS A 49 1.872 -14.957 2.364 1.00 0.00 C ATOM 707 C CYS A 49 0.597 -14.753 3.184 1.00 0.00 C ATOM 708 O CYS A 49 -0.503 -14.738 2.635 1.00 0.00 O ATOM 709 CB CYS A 49 2.186 -16.440 2.156 1.00 0.00 C ATOM 710 SG CYS A 49 3.721 -16.624 1.177 1.00 0.00 S ATOM 0 H CYS A 49 3.794 -14.833 3.189 1.00 0.00 H new ATOM 0 HA CYS A 49 1.732 -14.540 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.299 -16.935 3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.357 -16.927 1.643 1.00 0.00 H new ATOM 0 HG CYS A 49 4.630 -15.817 1.639 1.00 0.00 H new ATOM 716 N GLN A 50 0.787 -14.602 4.486 1.00 0.00 N ATOM 717 CA GLN A 50 -0.334 -14.399 5.388 1.00 0.00 C ATOM 718 C GLN A 50 -0.859 -12.967 5.269 1.00 0.00 C ATOM 719 O GLN A 50 -2.032 -12.755 4.965 1.00 0.00 O ATOM 720 CB GLN A 50 0.058 -14.721 6.832 1.00 0.00 C ATOM 721 CG GLN A 50 -1.067 -14.352 7.801 1.00 0.00 C ATOM 722 CD GLN A 50 -0.598 -14.464 9.253 1.00 0.00 C ATOM 723 OE1 GLN A 50 0.371 -13.851 9.668 1.00 0.00 O ATOM 724 NE2 GLN A 50 -1.339 -15.279 9.999 1.00 0.00 N ATOM 0 H GLN A 50 1.701 -14.616 4.938 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.133 -15.083 5.102 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.287 -15.783 6.922 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.964 -14.176 7.097 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.405 -13.335 7.602 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.921 -15.009 7.639 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.138 -15.762 9.588 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.108 -15.421 10.982 1.00 0.00 H new ATOM 733 N ARG A 51 0.035 -12.020 5.515 1.00 0.00 N ATOM 734 CA ARG A 51 -0.323 -10.614 5.440 1.00 0.00 C ATOM 735 C ARG A 51 -1.015 -10.314 4.108 1.00 0.00 C ATOM 736 O ARG A 51 -2.083 -9.705 4.083 1.00 0.00 O ATOM 737 CB ARG A 51 0.912 -9.723 5.577 1.00 0.00 C ATOM 738 CG ARG A 51 0.926 -9.009 6.930 1.00 0.00 C ATOM 739 CD ARG A 51 2.326 -9.031 7.547 1.00 0.00 C ATOM 740 NE ARG A 51 2.961 -7.701 7.409 1.00 0.00 N ATOM 741 CZ ARG A 51 2.443 -6.567 7.900 1.00 0.00 C ATOM 742 NH1 ARG A 51 1.280 -6.594 8.565 1.00 0.00 N ATOM 743 NH2 ARG A 51 3.089 -5.405 7.727 1.00 0.00 N ATOM 0 H ARG A 51 1.007 -12.199 5.767 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.004 -10.400 6.264 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.814 -10.326 5.471 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.925 -8.987 4.773 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.596 -7.978 6.804 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.219 -9.490 7.606 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.264 -9.306 8.600 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.937 -9.788 7.055 1.00 0.00 H new ATOM 0 HE ARG A 51 3.848 -7.644 6.909 1.00 0.00 H new ATOM 0 HH11 ARG A 51 0.789 -7.478 8.698 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.886 -5.731 8.939 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.975 -5.384 7.222 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.695 -4.542 8.101 1.00 0.00 H new ATOM 757 N LYS A 52 -0.377 -10.755 3.034 1.00 0.00 N ATOM 758 CA LYS A 52 -0.918 -10.541 1.702 1.00 0.00 C ATOM 759 C LYS A 52 -2.349 -11.081 1.644 1.00 0.00 C ATOM 760 O LYS A 52 -3.297 -10.319 1.462 1.00 0.00 O ATOM 761 CB LYS A 52 0.009 -11.142 0.644 1.00 0.00 C ATOM 762 CG LYS A 52 -0.710 -11.283 -0.699 1.00 0.00 C ATOM 763 CD LYS A 52 -1.079 -9.912 -1.269 1.00 0.00 C ATOM 764 CE LYS A 52 -0.236 -9.586 -2.504 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.106 -9.326 -3.672 1.00 0.00 N ATOM 0 H LYS A 52 0.509 -11.259 3.059 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.970 -9.475 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.889 -10.510 0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.361 -12.119 0.976 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.070 -11.814 -1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.611 -11.883 -0.572 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.137 -9.896 -1.532 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.928 -9.146 -0.509 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.387 -8.714 -2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.437 -10.416 -2.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.822 -9.942 -4.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.095 -9.522 -3.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.013 -8.331 -3.960 1.00 0.00 H new