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= -8.29! C(o=-8.3!,f=-23!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.371 K(o=-0.37,f=-0.88) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.582 X(o=-0.58,f=-0.8) 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= -2.46 K(o=-2.5,f=-1.2) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00693) USER MOD Single : A 35 SER OG : rot -62:sc= 1.03 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 147:sc= -2.04! USER MOD Single : A 49 CYS SG : rot 60:sc= 0.599 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.141) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.040 -7.758 -4.872 1.00 0.00 N ATOM 116 CA TRP A 11 2.672 -8.934 -5.445 1.00 0.00 C ATOM 117 C TRP A 11 2.342 -8.968 -6.938 1.00 0.00 C ATOM 118 O TRP A 11 1.725 -8.043 -7.463 1.00 0.00 O ATOM 119 CB TRP A 11 2.238 -10.203 -4.707 1.00 0.00 C ATOM 120 CG TRP A 11 2.749 -10.291 -3.268 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.221 -9.302 -2.498 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.821 -11.480 -2.453 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.590 -9.764 -1.251 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.339 -11.130 -1.222 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.460 -12.807 -2.745 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.543 -12.050 -0.187 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.670 -13.714 -1.700 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.190 -13.378 -0.456 1.00 0.00 C ATOM 0 HA TRP A 11 3.755 -8.886 -5.329 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.149 -10.252 -4.699 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.592 -11.072 -5.261 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.303 -8.272 -2.813 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.976 -9.205 -0.490 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.053 -13.103 -3.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.951 -11.752 0.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.410 -14.748 -1.873 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.321 -14.138 0.300 1.00 0.00 H new ATOM 139 N ASN A 12 2.767 -10.046 -7.581 1.00 0.00 N ATOM 140 CA ASN A 12 2.525 -10.213 -9.004 1.00 0.00 C ATOM 141 C ASN A 12 1.873 -11.575 -9.249 1.00 0.00 C ATOM 142 O ASN A 12 2.003 -12.486 -8.432 1.00 0.00 O ATOM 143 CB ASN A 12 3.834 -10.166 -9.795 1.00 0.00 C ATOM 144 CG ASN A 12 4.680 -11.412 -9.528 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.371 -12.235 -8.683 1.00 0.00 O ATOM 146 ND2 ASN A 12 5.763 -11.505 -10.295 1.00 0.00 N ATOM 0 H ASN A 12 3.278 -10.812 -7.142 1.00 0.00 H new ATOM 0 HA ASN A 12 1.876 -9.402 -9.333 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.617 -10.091 -10.861 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.397 -9.274 -9.521 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.393 -12.301 -10.194 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.964 -10.780 -10.984 1.00 0.00 H new ATOM 153 N GLU A 13 1.185 -11.672 -10.378 1.00 0.00 N ATOM 154 CA GLU A 13 0.513 -12.908 -10.741 1.00 0.00 C ATOM 155 C GLU A 13 1.369 -14.113 -10.347 1.00 0.00 C ATOM 156 O GLU A 13 0.908 -14.999 -9.629 1.00 0.00 O ATOM 157 CB GLU A 13 0.183 -12.934 -12.234 1.00 0.00 C ATOM 158 CG GLU A 13 -1.225 -13.483 -12.475 1.00 0.00 C ATOM 159 CD GLU A 13 -2.253 -12.351 -12.528 1.00 0.00 C ATOM 160 OE1 GLU A 13 -2.182 -11.564 -13.497 1.00 0.00 O ATOM 161 OE2 GLU A 13 -3.088 -12.298 -11.599 1.00 0.00 O ATOM 0 H GLU A 13 1.079 -10.915 -11.053 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.428 -12.962 -10.194 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.260 -11.927 -12.645 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.912 -13.550 -12.761 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.246 -14.042 -13.410 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.488 -14.181 -11.680 1.00 0.00 H new ATOM 168 N LYS A 14 2.601 -14.109 -10.836 1.00 0.00 N ATOM 169 CA LYS A 14 3.525 -15.191 -10.545 1.00 0.00 C ATOM 170 C LYS A 14 3.438 -15.544 -9.058 1.00 0.00 C ATOM 171 O LYS A 14 3.362 -16.718 -8.699 1.00 0.00 O ATOM 172 CB LYS A 14 4.938 -14.829 -11.009 1.00 0.00 C ATOM 173 CG LYS A 14 5.313 -15.600 -12.276 1.00 0.00 C ATOM 174 CD LYS A 14 6.601 -15.050 -12.891 1.00 0.00 C ATOM 175 CE LYS A 14 7.808 -15.898 -12.486 1.00 0.00 C ATOM 176 NZ LYS A 14 8.980 -15.568 -13.328 1.00 0.00 N ATOM 0 H LYS A 14 2.980 -13.373 -11.432 1.00 0.00 H new ATOM 0 HA LYS A 14 3.251 -16.086 -11.103 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.999 -13.758 -11.200 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.653 -15.053 -10.218 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.441 -16.656 -12.039 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.502 -15.532 -13.001 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.511 -15.034 -13.977 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.751 -14.020 -12.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.046 -15.724 -11.437 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.567 -16.956 -12.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.790 -16.153 -13.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.755 -15.756 -14.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.219 -14.563 -13.211 1.00 0.00 H new ATOM 190 N GLU A 15 3.452 -14.507 -8.235 1.00 0.00 N ATOM 191 CA GLU A 15 3.376 -14.693 -6.795 1.00 0.00 C ATOM 192 C GLU A 15 1.977 -15.167 -6.395 1.00 0.00 C ATOM 193 O GLU A 15 1.828 -16.222 -5.781 1.00 0.00 O ATOM 194 CB GLU A 15 3.752 -13.407 -6.056 1.00 0.00 C ATOM 195 CG GLU A 15 5.219 -13.047 -6.294 1.00 0.00 C ATOM 196 CD GLU A 15 5.400 -11.532 -6.411 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.746 -10.819 -5.620 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.188 -11.121 -7.290 1.00 0.00 O ATOM 0 H GLU A 15 3.515 -13.535 -8.537 1.00 0.00 H new ATOM 0 HA GLU A 15 4.094 -15.461 -6.508 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.114 -12.590 -6.393 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.573 -13.531 -4.988 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.828 -13.427 -5.474 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.573 -13.530 -7.205 1.00 0.00 H new ATOM 205 N LEU A 16 0.988 -14.364 -6.759 1.00 0.00 N ATOM 206 CA LEU A 16 -0.393 -14.688 -6.446 1.00 0.00 C ATOM 207 C LEU A 16 -0.669 -16.145 -6.824 1.00 0.00 C ATOM 208 O LEU A 16 -0.857 -16.991 -5.951 1.00 0.00 O ATOM 209 CB LEU A 16 -1.342 -13.690 -7.111 1.00 0.00 C ATOM 210 CG LEU A 16 -1.451 -12.319 -6.441 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.901 -12.455 -4.985 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.140 -11.541 -6.566 1.00 0.00 C ATOM 0 H LEU A 16 1.116 -13.489 -7.268 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.572 -14.597 -5.375 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.019 -13.544 -8.142 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.337 -14.134 -7.148 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.216 -11.744 -6.962 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.971 -11.466 -4.532 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.877 -12.940 -4.949 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.177 -13.056 -4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.245 -10.570 -6.081 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.663 -12.101 -6.086 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.098 -11.396 -7.620 1.00 0.00 H new ATOM 224 N GLN A 17 -0.684 -16.392 -8.125 1.00 0.00 N ATOM 225 CA GLN A 17 -0.934 -17.732 -8.629 1.00 0.00 C ATOM 226 C GLN A 17 -0.245 -18.770 -7.741 1.00 0.00 C ATOM 227 O GLN A 17 -0.818 -19.818 -7.445 1.00 0.00 O ATOM 228 CB GLN A 17 -0.477 -17.865 -10.083 1.00 0.00 C ATOM 229 CG GLN A 17 1.045 -17.993 -10.170 1.00 0.00 C ATOM 230 CD GLN A 17 1.496 -18.208 -11.617 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.719 -18.127 -12.554 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.790 -18.485 -11.744 1.00 0.00 N ATOM 0 H GLN A 17 -0.527 -15.687 -8.846 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.008 -17.915 -8.602 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.945 -18.738 -10.537 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.805 -16.995 -10.652 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.513 -17.094 -9.770 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.379 -18.827 -9.553 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.384 -18.538 -10.916 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.189 -18.645 -12.669 1.00 0.00 H new ATOM 241 N LYS A 18 0.975 -18.443 -7.340 1.00 0.00 N ATOM 242 CA LYS A 18 1.747 -19.335 -6.492 1.00 0.00 C ATOM 243 C LYS A 18 1.066 -19.450 -5.127 1.00 0.00 C ATOM 244 O LYS A 18 0.851 -20.554 -4.628 1.00 0.00 O ATOM 245 CB LYS A 18 3.204 -18.872 -6.415 1.00 0.00 C ATOM 246 CG LYS A 18 4.005 -19.382 -7.615 1.00 0.00 C ATOM 247 CD LYS A 18 5.506 -19.186 -7.395 1.00 0.00 C ATOM 248 CE LYS A 18 6.094 -18.237 -8.441 1.00 0.00 C ATOM 249 NZ LYS A 18 7.335 -18.803 -9.016 1.00 0.00 N ATOM 0 H LYS A 18 1.447 -17.573 -7.587 1.00 0.00 H new ATOM 0 HA LYS A 18 1.776 -20.337 -6.920 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.242 -17.783 -6.384 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.656 -19.233 -5.491 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.792 -20.439 -7.776 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.694 -18.853 -8.516 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.682 -18.786 -6.396 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.014 -20.149 -7.446 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.366 -18.063 -9.233 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.306 -17.270 -7.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.721 -18.146 -9.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.034 -18.946 -8.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.123 -19.715 -9.469 1.00 0.00 H new ATOM 263 N LEU A 19 0.747 -18.296 -4.561 1.00 0.00 N ATOM 264 CA LEU A 19 0.095 -18.253 -3.263 1.00 0.00 C ATOM 265 C LEU A 19 -1.199 -19.069 -3.320 1.00 0.00 C ATOM 266 O LEU A 19 -1.392 -19.990 -2.528 1.00 0.00 O ATOM 267 CB LEU A 19 -0.111 -16.805 -2.813 1.00 0.00 C ATOM 268 CG LEU A 19 -0.921 -16.610 -1.531 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.210 -17.239 -0.331 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.234 -15.130 -1.300 1.00 0.00 C ATOM 0 H LEU A 19 0.928 -17.383 -4.978 1.00 0.00 H new ATOM 0 HA LEU A 19 0.729 -18.711 -2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.868 -16.346 -2.674 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.606 -16.262 -3.618 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.874 -17.127 -1.648 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.808 -17.086 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.081 -18.308 -0.503 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.766 -16.772 -0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.811 -15.019 -0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.303 -14.570 -1.213 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.812 -14.745 -2.140 1.00 0.00 H new ATOM 282 N HIS A 20 -2.051 -18.700 -4.265 1.00 0.00 N ATOM 283 CA HIS A 20 -3.321 -19.386 -4.436 1.00 0.00 C ATOM 284 C HIS A 20 -3.068 -20.856 -4.778 1.00 0.00 C ATOM 285 O HIS A 20 -3.537 -21.750 -4.075 1.00 0.00 O ATOM 286 CB HIS A 20 -4.186 -18.675 -5.479 1.00 0.00 C ATOM 287 CG HIS A 20 -4.534 -17.251 -5.120 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.838 -16.817 -4.949 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.736 -16.166 -4.900 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.813 -15.529 -4.642 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.510 -15.127 -4.613 1.00 0.00 N ATOM 0 H HIS A 20 -1.887 -17.935 -4.920 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.883 -19.358 -3.502 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.662 -18.680 -6.435 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.108 -19.240 -5.617 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.675 -17.392 -5.043 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.657 -16.155 -4.951 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.674 -14.906 -4.448 1.00 0.00 H new ATOM 299 N CYS A 21 -2.328 -21.061 -5.857 1.00 0.00 N ATOM 300 CA CYS A 21 -2.008 -22.407 -6.301 1.00 0.00 C ATOM 301 C CYS A 21 -1.651 -23.245 -5.072 1.00 0.00 C ATOM 302 O CYS A 21 -2.406 -24.135 -4.682 1.00 0.00 O ATOM 303 CB CYS A 21 -0.883 -22.408 -7.338 1.00 0.00 C ATOM 304 SG CYS A 21 -0.403 -24.128 -7.738 1.00 0.00 S ATOM 0 H CYS A 21 -1.940 -20.317 -6.437 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.873 -22.844 -6.800 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.210 -21.893 -8.242 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.022 -21.861 -6.953 1.00 0.00 H new ATOM 0 HG CYS A 21 0.551 -24.118 -8.621 1.00 0.00 H new ATOM 310 N ALA A 22 -0.500 -22.932 -4.494 1.00 0.00 N ATOM 311 CA ALA A 22 -0.034 -23.645 -3.318 1.00 0.00 C ATOM 312 C ALA A 22 -1.158 -23.698 -2.281 1.00 0.00 C ATOM 313 O ALA A 22 -1.532 -24.776 -1.820 1.00 0.00 O ATOM 314 CB ALA A 22 1.227 -22.969 -2.776 1.00 0.00 C ATOM 0 H ALA A 22 0.124 -22.193 -4.819 1.00 0.00 H new ATOM 0 HA ALA A 22 0.230 -24.672 -3.572 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.576 -23.505 -1.893 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.004 -22.983 -3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.000 -21.937 -2.508 1.00 0.00 H new ATOM 320 N PHE A 23 -1.666 -22.522 -1.944 1.00 0.00 N ATOM 321 CA PHE A 23 -2.739 -22.421 -0.970 1.00 0.00 C ATOM 322 C PHE A 23 -3.848 -23.431 -1.270 1.00 0.00 C ATOM 323 O PHE A 23 -4.525 -23.905 -0.358 1.00 0.00 O ATOM 324 CB PHE A 23 -3.311 -21.006 -1.079 1.00 0.00 C ATOM 325 CG PHE A 23 -4.670 -20.830 -0.398 1.00 0.00 C ATOM 326 CD1 PHE A 23 -4.732 -20.562 0.934 1.00 0.00 C ATOM 327 CD2 PHE A 23 -5.814 -20.940 -1.124 1.00 0.00 C ATOM 328 CE1 PHE A 23 -5.993 -20.398 1.566 1.00 0.00 C ATOM 329 CE2 PHE A 23 -7.075 -20.777 -0.492 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.138 -20.509 0.840 1.00 0.00 C ATOM 0 H PHE A 23 -1.354 -21.630 -2.329 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.355 -22.629 0.029 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.602 -20.304 -0.640 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.407 -20.744 -2.133 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.823 -20.474 1.510 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.764 -21.151 -2.182 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.043 -20.185 2.624 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.984 -20.866 -1.069 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.097 -20.384 1.321 1.00 0.00 H new ATOM 340 N ALA A 24 -4.000 -23.732 -2.551 1.00 0.00 N ATOM 341 CA ALA A 24 -5.015 -24.678 -2.983 1.00 0.00 C ATOM 342 C ALA A 24 -4.440 -26.095 -2.934 1.00 0.00 C ATOM 343 O ALA A 24 -5.007 -26.977 -2.291 1.00 0.00 O ATOM 344 CB ALA A 24 -5.508 -24.296 -4.380 1.00 0.00 C ATOM 0 H ALA A 24 -3.437 -23.337 -3.304 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.876 -24.649 -2.315 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.269 -25.006 -4.704 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.934 -23.293 -4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.672 -24.317 -5.079 1.00 0.00 H new ATOM 350 N SER A 25 -3.322 -26.269 -3.623 1.00 0.00 N ATOM 351 CA SER A 25 -2.664 -27.564 -3.666 1.00 0.00 C ATOM 352 C SER A 25 -2.416 -28.073 -2.244 1.00 0.00 C ATOM 353 O SER A 25 -2.852 -29.166 -1.888 1.00 0.00 O ATOM 354 CB SER A 25 -1.346 -27.486 -4.439 1.00 0.00 C ATOM 355 OG SER A 25 -1.086 -28.680 -5.173 1.00 0.00 O ATOM 0 H SER A 25 -2.855 -25.535 -4.156 1.00 0.00 H new ATOM 0 HA SER A 25 -3.319 -28.263 -4.186 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.377 -26.639 -5.124 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.528 -27.303 -3.743 1.00 0.00 H new ATOM 0 HG SER A 25 -0.237 -28.590 -5.654 1.00 0.00 H new ATOM 361 N LEU A 26 -1.717 -27.255 -1.471 1.00 0.00 N ATOM 362 CA LEU A 26 -1.407 -27.609 -0.096 1.00 0.00 C ATOM 363 C LEU A 26 -2.659 -27.438 0.766 1.00 0.00 C ATOM 364 O LEU A 26 -3.451 -26.523 0.542 1.00 0.00 O ATOM 365 CB LEU A 26 -0.202 -26.809 0.404 1.00 0.00 C ATOM 366 CG LEU A 26 1.163 -27.247 -0.130 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.101 -26.049 -0.286 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.771 -28.341 0.751 1.00 0.00 C ATOM 0 H LEU A 26 -1.357 -26.349 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.115 -28.657 -0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.353 -25.762 0.143 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.179 -26.866 1.492 1.00 0.00 H new ATOM 0 HG LEU A 26 1.020 -27.675 -1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.064 -26.388 -0.667 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.666 -25.335 -0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.243 -25.569 0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.741 -28.634 0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.898 -27.963 1.765 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.108 -29.206 0.766 1.00 0.00 H new ATOM 380 N PRO A 27 -2.804 -28.356 1.758 1.00 0.00 N ATOM 381 CA PRO A 27 -3.947 -28.316 2.655 1.00 0.00 C ATOM 382 C PRO A 27 -3.804 -27.185 3.675 1.00 0.00 C ATOM 383 O PRO A 27 -2.690 -26.791 4.019 1.00 0.00 O ATOM 384 CB PRO A 27 -3.992 -29.693 3.297 1.00 0.00 C ATOM 385 CG PRO A 27 -2.611 -30.294 3.091 1.00 0.00 C ATOM 386 CD PRO A 27 -1.886 -29.453 2.053 1.00 0.00 C ATOM 0 HA PRO A 27 -4.882 -28.103 2.136 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.233 -29.622 4.358 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.761 -30.314 2.837 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.056 -30.305 4.029 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.691 -31.328 2.756 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.936 -29.082 2.437 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.663 -30.034 1.158 1.00 0.00 H new ATOM 394 N LYS A 28 -4.947 -26.693 4.130 1.00 0.00 N ATOM 395 CA LYS A 28 -4.963 -25.615 5.104 1.00 0.00 C ATOM 396 C LYS A 28 -5.028 -26.207 6.513 1.00 0.00 C ATOM 397 O LYS A 28 -5.029 -25.472 7.499 1.00 0.00 O ATOM 398 CB LYS A 28 -6.096 -24.633 4.797 1.00 0.00 C ATOM 399 CG LYS A 28 -5.811 -23.851 3.513 1.00 0.00 C ATOM 400 CD LYS A 28 -6.176 -24.675 2.276 1.00 0.00 C ATOM 401 CE LYS A 28 -7.070 -23.874 1.328 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.085 -24.753 0.707 1.00 0.00 N ATOM 0 H LYS A 28 -5.869 -27.021 3.842 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.043 -25.034 5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.035 -25.176 4.695 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.217 -23.940 5.630 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.380 -22.921 3.516 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.756 -23.579 3.475 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.268 -24.978 1.756 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.688 -25.588 2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.562 -23.070 1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.462 -23.407 0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.684 -24.194 0.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.610 -25.505 0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.676 -25.179 1.449 1.00 0.00 H new ATOM 416 N HIS A 29 -5.079 -27.530 6.562 1.00 0.00 N ATOM 417 CA HIS A 29 -5.144 -28.229 7.834 1.00 0.00 C ATOM 418 C HIS A 29 -3.730 -28.591 8.293 1.00 0.00 C ATOM 419 O HIS A 29 -3.557 -29.348 9.247 1.00 0.00 O ATOM 420 CB HIS A 29 -6.066 -29.446 7.739 1.00 0.00 C ATOM 421 CG HIS A 29 -5.626 -30.472 6.723 1.00 0.00 C ATOM 422 ND1 HIS A 29 -6.337 -30.733 5.564 1.00 0.00 N ATOM 423 CD2 HIS A 29 -4.540 -31.298 6.702 1.00 0.00 C ATOM 424 CE1 HIS A 29 -5.699 -31.675 4.885 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.587 -32.025 5.592 1.00 0.00 N ATOM 0 H HIS A 29 -5.077 -28.136 5.742 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.578 -27.575 8.590 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.125 -29.921 8.718 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.071 -29.108 7.487 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.772 -31.351 7.460 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.006 -32.092 3.937 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.904 -32.729 5.314 1.00 0.00 H new ATOM 433 N LYS A 30 -2.754 -28.033 7.592 1.00 0.00 N ATOM 434 CA LYS A 30 -1.360 -28.287 7.916 1.00 0.00 C ATOM 435 C LYS A 30 -0.874 -27.238 8.917 1.00 0.00 C ATOM 436 O LYS A 30 -1.514 -26.203 9.098 1.00 0.00 O ATOM 437 CB LYS A 30 -0.518 -28.357 6.640 1.00 0.00 C ATOM 438 CG LYS A 30 -0.216 -29.808 6.261 1.00 0.00 C ATOM 439 CD LYS A 30 0.970 -29.888 5.298 1.00 0.00 C ATOM 440 CE LYS A 30 1.289 -31.341 4.940 1.00 0.00 C ATOM 441 NZ LYS A 30 1.993 -32.008 6.058 1.00 0.00 N ATOM 0 H LYS A 30 -2.901 -27.406 6.801 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.251 -29.260 8.396 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.048 -27.867 5.823 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.416 -27.814 6.786 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.002 -30.385 7.160 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.095 -30.257 5.799 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.745 -29.327 4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.844 -29.421 5.752 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.367 -31.876 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.907 -31.373 4.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.247 -32.977 5.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.856 -31.477 6.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.371 -32.039 6.891 1.00 0.00 H new ATOM 455 N PRO A 31 0.285 -27.548 9.558 1.00 0.00 N ATOM 456 CA PRO A 31 0.865 -26.644 10.536 1.00 0.00 C ATOM 457 C PRO A 31 1.524 -25.445 9.852 1.00 0.00 C ATOM 458 O PRO A 31 0.966 -24.349 9.838 1.00 0.00 O ATOM 459 CB PRO A 31 1.849 -27.494 11.323 1.00 0.00 C ATOM 460 CG PRO A 31 2.125 -28.716 10.462 1.00 0.00 C ATOM 461 CD PRO A 31 1.071 -28.764 9.369 1.00 0.00 C ATOM 0 HA PRO A 31 0.118 -26.207 11.199 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.767 -26.943 11.525 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.432 -27.782 12.288 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.123 -28.659 10.028 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.091 -29.623 11.065 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.528 -28.791 8.380 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.449 -29.655 9.457 1.00 0.00 H new ATOM 469 N GLY A 32 2.703 -25.694 9.300 1.00 0.00 N ATOM 470 CA GLY A 32 3.444 -24.649 8.615 1.00 0.00 C ATOM 471 C GLY A 32 2.912 -24.439 7.196 1.00 0.00 C ATOM 472 O GLY A 32 3.681 -24.433 6.235 1.00 0.00 O ATOM 0 H GLY A 32 3.163 -26.604 9.313 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.370 -23.718 9.177 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.501 -24.914 8.576 1.00 0.00 H new ATOM 476 N PHE A 33 1.601 -24.272 7.108 1.00 0.00 N ATOM 477 CA PHE A 33 0.957 -24.062 5.823 1.00 0.00 C ATOM 478 C PHE A 33 1.621 -22.916 5.057 1.00 0.00 C ATOM 479 O PHE A 33 1.757 -22.977 3.836 1.00 0.00 O ATOM 480 CB PHE A 33 -0.500 -23.693 6.107 1.00 0.00 C ATOM 481 CG PHE A 33 -1.307 -23.335 4.857 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.506 -24.267 3.886 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.825 -22.086 4.717 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.254 -23.935 2.726 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.574 -21.754 3.557 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.772 -22.685 2.586 1.00 0.00 C ATOM 0 H PHE A 33 0.967 -24.278 7.907 1.00 0.00 H new ATOM 0 HA PHE A 33 1.037 -24.964 5.216 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.984 -24.529 6.612 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.522 -22.848 6.796 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.095 -25.259 3.998 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.667 -21.346 5.488 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.412 -24.675 1.955 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.986 -20.762 3.446 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.341 -22.432 1.703 1.00 0.00 H new ATOM 496 N TRP A 34 2.018 -21.898 5.807 1.00 0.00 N ATOM 497 CA TRP A 34 2.664 -20.740 5.214 1.00 0.00 C ATOM 498 C TRP A 34 4.024 -21.184 4.671 1.00 0.00 C ATOM 499 O TRP A 34 4.344 -20.932 3.510 1.00 0.00 O ATOM 500 CB TRP A 34 2.769 -19.594 6.223 1.00 0.00 C ATOM 501 CG TRP A 34 1.430 -18.933 6.556 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.884 -18.737 7.764 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.484 -18.386 5.613 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.339 -18.105 7.669 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.590 -17.885 6.320 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.534 -18.316 4.210 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.695 -17.280 5.709 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.577 -17.708 3.614 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.667 -17.199 4.312 1.00 0.00 C ATOM 0 H TRP A 34 1.905 -21.852 6.820 1.00 0.00 H new ATOM 0 HA TRP A 34 2.070 -20.348 4.388 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.214 -19.973 7.143 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.448 -18.838 5.829 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.343 -19.036 8.695 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.947 -17.847 8.446 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.364 -18.701 3.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.524 -16.896 6.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.589 -17.629 2.537 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.488 -16.743 3.778 1.00 0.00 H new ATOM 520 N SER A 35 4.787 -21.836 5.535 1.00 0.00 N ATOM 521 CA SER A 35 6.104 -22.318 5.156 1.00 0.00 C ATOM 522 C SER A 35 6.013 -23.125 3.860 1.00 0.00 C ATOM 523 O SER A 35 6.942 -23.117 3.053 1.00 0.00 O ATOM 524 CB SER A 35 6.721 -23.167 6.269 1.00 0.00 C ATOM 525 OG SER A 35 6.464 -24.557 6.085 1.00 0.00 O ATOM 0 H SER A 35 4.518 -22.042 6.497 1.00 0.00 H new ATOM 0 HA SER A 35 6.750 -21.455 4.994 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.797 -22.998 6.299 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.321 -22.849 7.232 1.00 0.00 H new ATOM 0 HG SER A 35 5.497 -24.717 6.110 1.00 0.00 H new ATOM 531 N GLU A 36 4.886 -23.803 3.701 1.00 0.00 N ATOM 532 CA GLU A 36 4.662 -24.614 2.516 1.00 0.00 C ATOM 533 C GLU A 36 4.403 -23.720 1.302 1.00 0.00 C ATOM 534 O GLU A 36 5.189 -23.710 0.355 1.00 0.00 O ATOM 535 CB GLU A 36 3.506 -25.593 2.733 1.00 0.00 C ATOM 536 CG GLU A 36 3.848 -26.614 3.819 1.00 0.00 C ATOM 537 CD GLU A 36 2.785 -27.712 3.895 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.590 -27.345 3.890 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.191 -28.892 3.956 1.00 0.00 O ATOM 0 H GLU A 36 4.118 -23.808 4.373 1.00 0.00 H new ATOM 0 HA GLU A 36 5.561 -25.200 2.325 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.608 -25.044 3.015 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.283 -26.110 1.800 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.821 -27.059 3.611 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.927 -26.112 4.783 1.00 0.00 H new ATOM 546 N VAL A 37 3.299 -22.992 1.368 1.00 0.00 N ATOM 547 CA VAL A 37 2.927 -22.097 0.285 1.00 0.00 C ATOM 548 C VAL A 37 4.100 -21.165 -0.026 1.00 0.00 C ATOM 549 O VAL A 37 4.206 -20.644 -1.135 1.00 0.00 O ATOM 550 CB VAL A 37 1.645 -21.343 0.646 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.612 -22.286 1.267 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.944 -20.167 1.577 1.00 0.00 C ATOM 0 H VAL A 37 2.649 -23.003 2.154 1.00 0.00 H new ATOM 0 HA VAL A 37 2.712 -22.663 -0.621 1.00 0.00 H new ATOM 0 HB VAL A 37 1.222 -20.941 -0.275 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.290 -21.726 1.515 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.365 -23.075 0.556 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.023 -22.730 2.173 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.016 -19.648 1.818 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.402 -20.537 2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.628 -19.477 1.083 1.00 0.00 H new ATOM 562 N ALA A 38 4.952 -20.984 0.972 1.00 0.00 N ATOM 563 CA ALA A 38 6.113 -20.125 0.819 1.00 0.00 C ATOM 564 C ALA A 38 7.162 -20.839 -0.036 1.00 0.00 C ATOM 565 O ALA A 38 7.991 -20.194 -0.676 1.00 0.00 O ATOM 566 CB ALA A 38 6.650 -19.740 2.199 1.00 0.00 C ATOM 0 H ALA A 38 4.861 -21.418 1.891 1.00 0.00 H new ATOM 0 HA ALA A 38 5.842 -19.202 0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.521 -19.095 2.083 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.877 -19.209 2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.935 -20.641 2.743 1.00 0.00 H new ATOM 572 N ALA A 39 7.091 -22.162 -0.020 1.00 0.00 N ATOM 573 CA ALA A 39 8.024 -22.971 -0.786 1.00 0.00 C ATOM 574 C ALA A 39 7.909 -22.609 -2.268 1.00 0.00 C ATOM 575 O ALA A 39 8.899 -22.247 -2.901 1.00 0.00 O ATOM 576 CB ALA A 39 7.748 -24.453 -0.525 1.00 0.00 C ATOM 0 H ALA A 39 6.402 -22.694 0.511 1.00 0.00 H new ATOM 0 HA ALA A 39 9.050 -22.771 -0.476 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.448 -25.060 -1.099 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.871 -24.664 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.728 -24.692 -0.827 1.00 0.00 H new ATOM 582 N ALA A 40 6.691 -22.719 -2.778 1.00 0.00 N ATOM 583 CA ALA A 40 6.434 -22.407 -4.174 1.00 0.00 C ATOM 584 C ALA A 40 6.428 -20.889 -4.361 1.00 0.00 C ATOM 585 O ALA A 40 6.812 -20.388 -5.416 1.00 0.00 O ATOM 586 CB ALA A 40 5.116 -23.052 -4.607 1.00 0.00 C ATOM 0 H ALA A 40 5.872 -23.020 -2.250 1.00 0.00 H new ATOM 0 HA ALA A 40 7.221 -22.814 -4.809 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.923 -22.818 -5.654 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.182 -24.133 -4.483 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.303 -22.665 -3.993 1.00 0.00 H new ATOM 592 N VAL A 41 5.988 -20.198 -3.319 1.00 0.00 N ATOM 593 CA VAL A 41 5.928 -18.747 -3.354 1.00 0.00 C ATOM 594 C VAL A 41 7.288 -18.174 -2.950 1.00 0.00 C ATOM 595 O VAL A 41 7.422 -16.968 -2.749 1.00 0.00 O ATOM 596 CB VAL A 41 4.782 -18.249 -2.471 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.756 -16.720 -2.417 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.440 -18.804 -2.949 1.00 0.00 C ATOM 0 H VAL A 41 5.670 -20.617 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 41 5.716 -18.398 -4.365 1.00 0.00 H new ATOM 0 HB VAL A 41 4.955 -18.617 -1.460 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.932 -16.392 -1.783 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.697 -16.354 -2.007 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.620 -16.323 -3.423 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.643 -18.434 -2.304 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.257 -18.481 -3.974 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.462 -19.893 -2.911 1.00 0.00 H new ATOM 608 N GLY A 42 8.262 -19.066 -2.842 1.00 0.00 N ATOM 609 CA GLY A 42 9.606 -18.664 -2.465 1.00 0.00 C ATOM 610 C GLY A 42 9.838 -17.181 -2.761 1.00 0.00 C ATOM 611 O GLY A 42 10.431 -16.468 -1.952 1.00 0.00 O ATOM 0 H GLY A 42 8.147 -20.066 -3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.762 -18.855 -1.403 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.335 -19.265 -3.008 1.00 0.00 H new ATOM 615 N SER A 43 9.359 -16.759 -3.922 1.00 0.00 N ATOM 616 CA SER A 43 9.507 -15.374 -4.334 1.00 0.00 C ATOM 617 C SER A 43 9.309 -14.447 -3.133 1.00 0.00 C ATOM 618 O SER A 43 9.868 -13.351 -3.091 1.00 0.00 O ATOM 619 CB SER A 43 8.516 -15.021 -5.445 1.00 0.00 C ATOM 620 OG SER A 43 9.173 -14.531 -6.611 1.00 0.00 O ATOM 0 H SER A 43 8.868 -17.352 -4.591 1.00 0.00 H new ATOM 0 HA SER A 43 10.515 -15.240 -4.727 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.931 -15.904 -5.703 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.816 -14.269 -5.081 1.00 0.00 H new ATOM 0 HG SER A 43 8.506 -14.319 -7.297 1.00 0.00 H new ATOM 626 N ARG A 44 8.513 -14.920 -2.185 1.00 0.00 N ATOM 627 CA ARG A 44 8.236 -14.147 -0.986 1.00 0.00 C ATOM 628 C ARG A 44 8.402 -15.020 0.259 1.00 0.00 C ATOM 629 O ARG A 44 8.794 -16.182 0.159 1.00 0.00 O ATOM 630 CB ARG A 44 6.816 -13.577 -1.015 1.00 0.00 C ATOM 631 CG ARG A 44 6.547 -12.842 -2.330 1.00 0.00 C ATOM 632 CD ARG A 44 6.536 -11.327 -2.119 1.00 0.00 C ATOM 633 NE ARG A 44 6.177 -10.643 -3.382 1.00 0.00 N ATOM 634 CZ ARG A 44 6.472 -9.364 -3.654 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.133 -8.623 -2.754 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.107 -8.827 -4.826 1.00 0.00 N ATOM 0 H ARG A 44 8.051 -15.829 -2.223 1.00 0.00 H new ATOM 0 HA ARG A 44 8.947 -13.321 -0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.094 -14.384 -0.891 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.677 -12.894 -0.177 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.312 -13.105 -3.061 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.590 -13.163 -2.741 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.822 -11.065 -1.338 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.516 -10.992 -1.780 1.00 0.00 H new ATOM 0 HE ARG A 44 5.674 -11.178 -4.089 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.412 -9.032 -1.862 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.358 -7.650 -2.961 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.605 -9.391 -5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.331 -7.854 -5.033 1.00 0.00 H new ATOM 650 N SER A 45 8.095 -14.428 1.404 1.00 0.00 N ATOM 651 CA SER A 45 8.205 -15.138 2.667 1.00 0.00 C ATOM 652 C SER A 45 6.848 -15.729 3.055 1.00 0.00 C ATOM 653 O SER A 45 5.816 -15.328 2.519 1.00 0.00 O ATOM 654 CB SER A 45 8.718 -14.215 3.774 1.00 0.00 C ATOM 655 OG SER A 45 9.368 -13.061 3.248 1.00 0.00 O ATOM 0 H SER A 45 7.770 -13.464 1.483 1.00 0.00 H new ATOM 0 HA SER A 45 8.924 -15.947 2.543 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.884 -13.906 4.404 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.412 -14.763 4.411 1.00 0.00 H new ATOM 0 HG SER A 45 9.220 -12.300 3.848 1.00 0.00 H new ATOM 661 N PRO A 46 6.895 -16.698 4.008 1.00 0.00 N ATOM 662 CA PRO A 46 5.683 -17.349 4.474 1.00 0.00 C ATOM 663 C PRO A 46 4.888 -16.427 5.401 1.00 0.00 C ATOM 664 O PRO A 46 3.666 -16.536 5.492 1.00 0.00 O ATOM 665 CB PRO A 46 6.157 -18.618 5.162 1.00 0.00 C ATOM 666 CG PRO A 46 7.631 -18.403 5.464 1.00 0.00 C ATOM 667 CD PRO A 46 8.100 -17.199 4.664 1.00 0.00 C ATOM 0 HA PRO A 46 4.994 -17.586 3.663 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.593 -18.800 6.077 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.013 -19.487 4.520 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.782 -18.235 6.530 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.209 -19.288 5.196 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.543 -16.442 5.311 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.860 -17.480 3.935 1.00 0.00 H new ATOM 675 N GLU A 47 5.614 -15.541 6.066 1.00 0.00 N ATOM 676 CA GLU A 47 4.992 -14.601 6.984 1.00 0.00 C ATOM 677 C GLU A 47 4.233 -13.524 6.206 1.00 0.00 C ATOM 678 O GLU A 47 3.311 -12.905 6.735 1.00 0.00 O ATOM 679 CB GLU A 47 6.031 -13.975 7.915 1.00 0.00 C ATOM 680 CG GLU A 47 6.476 -14.971 8.989 1.00 0.00 C ATOM 681 CD GLU A 47 6.463 -14.325 10.375 1.00 0.00 C ATOM 682 OE1 GLU A 47 5.586 -13.460 10.590 1.00 0.00 O ATOM 683 OE2 GLU A 47 7.330 -14.710 11.189 1.00 0.00 O ATOM 0 H GLU A 47 6.627 -15.454 5.988 1.00 0.00 H new ATOM 0 HA GLU A 47 4.279 -15.145 7.603 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.895 -13.650 7.335 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.612 -13.087 8.389 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.816 -15.838 8.982 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.479 -15.332 8.762 1.00 0.00 H new ATOM 690 N GLU A 48 4.649 -13.333 4.963 1.00 0.00 N ATOM 691 CA GLU A 48 4.020 -12.341 4.107 1.00 0.00 C ATOM 692 C GLU A 48 2.792 -12.938 3.417 1.00 0.00 C ATOM 693 O GLU A 48 1.793 -12.249 3.217 1.00 0.00 O ATOM 694 CB GLU A 48 5.014 -11.793 3.081 1.00 0.00 C ATOM 695 CG GLU A 48 6.268 -11.250 3.768 1.00 0.00 C ATOM 696 CD GLU A 48 7.480 -11.327 2.836 1.00 0.00 C ATOM 697 OE1 GLU A 48 7.320 -11.915 1.745 1.00 0.00 O ATOM 698 OE2 GLU A 48 8.538 -10.797 3.237 1.00 0.00 O ATOM 0 H GLU A 48 5.414 -13.848 4.528 1.00 0.00 H new ATOM 0 HA GLU A 48 3.694 -11.507 4.729 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.291 -12.581 2.381 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.542 -11.001 2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.102 -10.216 4.071 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.466 -11.820 4.676 1.00 0.00 H new ATOM 705 N CYS A 49 2.907 -14.212 3.073 1.00 0.00 N ATOM 706 CA CYS A 49 1.818 -14.909 2.410 1.00 0.00 C ATOM 707 C CYS A 49 0.552 -14.733 3.251 1.00 0.00 C ATOM 708 O CYS A 49 -0.558 -14.755 2.721 1.00 0.00 O ATOM 709 CB CYS A 49 2.149 -16.385 2.179 1.00 0.00 C ATOM 710 SG CYS A 49 3.683 -16.536 1.193 1.00 0.00 S ATOM 0 H CYS A 49 3.738 -14.780 3.241 1.00 0.00 H new ATOM 0 HA CYS A 49 1.658 -14.481 1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.271 -16.893 3.136 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.324 -16.874 1.661 1.00 0.00 H new ATOM 0 HG CYS A 49 4.664 -15.965 1.827 1.00 0.00 H new ATOM 716 N GLN A 50 0.760 -14.562 4.548 1.00 0.00 N ATOM 717 CA GLN A 50 -0.350 -14.382 5.467 1.00 0.00 C ATOM 718 C GLN A 50 -0.888 -12.952 5.377 1.00 0.00 C ATOM 719 O GLN A 50 -2.094 -12.745 5.254 1.00 0.00 O ATOM 720 CB GLN A 50 0.063 -14.723 6.900 1.00 0.00 C ATOM 721 CG GLN A 50 -1.073 -14.431 7.883 1.00 0.00 C ATOM 722 CD GLN A 50 -0.548 -13.719 9.132 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.434 -12.506 9.186 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.235 -14.541 10.131 1.00 0.00 N ATOM 0 H GLN A 50 1.682 -14.544 4.984 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.147 -15.068 5.181 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.340 -15.775 6.962 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.945 -14.144 7.176 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.828 -13.813 7.398 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.560 -15.363 8.169 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.355 -15.548 10.020 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.125 -14.164 11.008 1.00 0.00 H new ATOM 733 N ARG A 51 0.034 -12.002 5.442 1.00 0.00 N ATOM 734 CA ARG A 51 -0.332 -10.598 5.369 1.00 0.00 C ATOM 735 C ARG A 51 -1.029 -10.299 4.040 1.00 0.00 C ATOM 736 O ARG A 51 -2.134 -9.760 4.022 1.00 0.00 O ATOM 737 CB ARG A 51 0.899 -9.700 5.504 1.00 0.00 C ATOM 738 CG ARG A 51 0.921 -9.001 6.865 1.00 0.00 C ATOM 739 CD ARG A 51 2.319 -9.051 7.485 1.00 0.00 C ATOM 740 NE ARG A 51 2.362 -8.215 8.705 1.00 0.00 N ATOM 741 CZ ARG A 51 2.564 -6.891 8.703 1.00 0.00 C ATOM 742 NH1 ARG A 51 2.744 -6.243 7.544 1.00 0.00 N ATOM 743 NH2 ARG A 51 2.587 -6.214 9.859 1.00 0.00 N ATOM 0 H ARG A 51 1.034 -12.177 5.544 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.012 -10.390 6.195 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.803 -10.296 5.383 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.899 -8.955 4.708 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.607 -7.963 6.750 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.205 -9.478 7.534 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.580 -10.080 7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.058 -8.697 6.766 1.00 0.00 H new ATOM 0 HE ARG A 51 2.229 -8.676 9.605 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.727 -6.758 6.664 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.898 -5.235 7.542 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.451 -6.707 10.742 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.741 -5.206 9.857 1.00 0.00 H new ATOM 757 N LYS A 52 -0.354 -10.663 2.960 1.00 0.00 N ATOM 758 CA LYS A 52 -0.895 -10.441 1.629 1.00 0.00 C ATOM 759 C LYS A 52 -2.303 -11.033 1.551 1.00 0.00 C ATOM 760 O LYS A 52 -3.283 -10.300 1.430 1.00 0.00 O ATOM 761 CB LYS A 52 0.061 -10.984 0.565 1.00 0.00 C ATOM 762 CG LYS A 52 -0.661 -11.185 -0.769 1.00 0.00 C ATOM 763 CD LYS A 52 -1.169 -9.852 -1.324 1.00 0.00 C ATOM 764 CE LYS A 52 -0.413 -9.463 -2.595 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.336 -8.868 -3.586 1.00 0.00 N ATOM 0 H LYS A 52 0.563 -11.110 2.979 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.986 -9.374 1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.893 -10.293 0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.484 -11.931 0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.016 -11.648 -1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.498 -11.870 -0.634 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.235 -9.926 -1.539 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.049 -9.072 -0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.377 -8.752 -2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.070 -10.342 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.852 -8.782 -4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.172 -9.478 -3.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.633 -7.926 -3.261 1.00 0.00 H new