USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 452 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 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 163:sc= -0.0212 (180deg=-0.256) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -122:sc= 0.83 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.122 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= -0.0445 (180deg=-0.311) USER MOD Single : A 25 ASN : amide:sc= -0.0149 K(o=-0.015,f=-0.53) USER MOD Single : A 26 HIS : no HD1:sc= -0.869 K(o=-0.87,f=-2.1) USER MOD Single : A 28 ASN : amide:sc= -0.0768 X(o=-0.077,f=-0.15) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.0188 X(o=-0.019,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0591 USER MOD Single : A 40 GLN : amide:sc= -0.23 K(o=-0.23,f=-1.5) USER MOD Single : A 41 GLN : amide:sc=-0.00896 K(o=-0.009,f=-1.1) USER MOD Single : A 43 ASN : amide:sc= -0.355 K(o=-0.35,f=-1.7!) USER MOD Single : A 50 HIS :FLIP no HD1:sc= -0.881 F(o=-1.9!,f=-0.88) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N ASN A 10 -0.398 1.052 6.715 1.00 0.00 N ATOM 98 CA ASN A 10 0.392 0.106 5.935 1.00 0.00 C ATOM 99 C ASN A 10 0.362 0.411 4.433 1.00 0.00 C ATOM 100 O ASN A 10 -0.453 1.204 3.941 1.00 0.00 O ATOM 101 CB ASN A 10 -0.132 -1.323 6.183 1.00 0.00 C ATOM 102 CG ASN A 10 0.575 -2.029 7.327 1.00 0.00 C ATOM 103 OD1 ASN A 10 1.536 -2.768 7.119 1.00 0.00 O ATOM 104 ND2 ASN A 10 0.112 -1.819 8.544 1.00 0.00 N ATOM 0 HA ASN A 10 1.428 0.197 6.262 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.200 -1.280 6.396 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.012 -1.910 5.273 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.553 -2.275 9.343 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.687 -1.201 8.686 1.00 0.00 H new ATOM 111 N LEU A 11 1.200 -0.315 3.692 1.00 0.00 N ATOM 112 CA LEU A 11 1.332 -0.219 2.254 1.00 0.00 C ATOM 113 C LEU A 11 0.007 -0.655 1.631 1.00 0.00 C ATOM 114 O LEU A 11 -0.673 -1.534 2.152 1.00 0.00 O ATOM 115 CB LEU A 11 2.552 -1.071 1.835 1.00 0.00 C ATOM 116 CG LEU A 11 2.612 -1.425 0.358 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.767 -0.166 -0.488 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.786 -2.384 0.142 1.00 0.00 C ATOM 0 H LEU A 11 1.825 -1.010 4.101 1.00 0.00 H new ATOM 0 HA LEU A 11 1.522 0.794 1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.461 -0.532 2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.548 -1.994 2.415 1.00 0.00 H new ATOM 0 HG LEU A 11 1.685 -1.908 0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.808 -0.439 -1.542 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.917 0.494 -0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.687 0.348 -0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.848 -2.652 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.713 -1.899 0.448 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.634 -3.285 0.737 1.00 0.00 H new ATOM 130 N LYS A 12 -0.384 -0.064 0.501 1.00 0.00 N ATOM 131 CA LYS A 12 -1.444 -0.602 -0.335 1.00 0.00 C ATOM 132 C LYS A 12 -0.890 -0.875 -1.717 1.00 0.00 C ATOM 133 O LYS A 12 0.042 -0.221 -2.193 1.00 0.00 O ATOM 134 CB LYS A 12 -2.673 0.311 -0.347 1.00 0.00 C ATOM 135 CG LYS A 12 -3.341 0.332 1.037 1.00 0.00 C ATOM 136 CD LYS A 12 -4.863 0.481 0.936 1.00 0.00 C ATOM 137 CE LYS A 12 -5.492 0.741 2.307 1.00 0.00 C ATOM 138 NZ LYS A 12 -5.087 2.043 2.871 1.00 0.00 N ATOM 0 H LYS A 12 0.028 0.799 0.145 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.796 -1.547 0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.380 1.322 -0.631 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.385 -0.037 -1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.101 -0.588 1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.934 1.155 1.624 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.106 1.302 0.261 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.291 -0.424 0.504 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.578 0.708 2.218 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.204 -0.055 2.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.738 2.307 3.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.120 1.973 3.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.117 2.768 2.126 1.00 0.00 H new ATOM 152 N ALA A 13 -1.467 -1.869 -2.372 1.00 0.00 N ATOM 153 CA ALA A 13 -1.150 -2.207 -3.738 1.00 0.00 C ATOM 154 C ALA A 13 -2.469 -2.459 -4.447 1.00 0.00 C ATOM 155 O ALA A 13 -3.331 -3.168 -3.930 1.00 0.00 O ATOM 156 CB ALA A 13 -0.165 -3.376 -3.788 1.00 0.00 C ATOM 0 H ALA A 13 -2.179 -2.470 -1.957 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.634 -1.399 -4.257 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.062 -3.616 -4.827 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.754 -3.100 -3.270 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.608 -4.246 -3.303 1.00 0.00 H new ATOM 162 N GLN A 14 -2.651 -1.825 -5.603 1.00 0.00 N ATOM 163 CA GLN A 14 -3.832 -1.982 -6.424 1.00 0.00 C ATOM 164 C GLN A 14 -3.635 -3.218 -7.306 1.00 0.00 C ATOM 165 O GLN A 14 -2.587 -3.360 -7.945 1.00 0.00 O ATOM 166 CB GLN A 14 -4.014 -0.707 -7.253 1.00 0.00 C ATOM 167 CG GLN A 14 -5.377 -0.666 -7.951 1.00 0.00 C ATOM 168 CD GLN A 14 -5.510 0.571 -8.837 1.00 0.00 C ATOM 169 OE1 GLN A 14 -4.523 1.091 -9.360 1.00 0.00 O ATOM 170 NE2 GLN A 14 -6.713 1.061 -9.058 1.00 0.00 N ATOM 0 H GLN A 14 -1.966 -1.179 -5.995 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.731 -2.128 -5.825 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.912 0.164 -6.606 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.222 -0.644 -8.000 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.506 -1.564 -8.555 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.171 -0.668 -7.204 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.528 0.628 -8.623 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -6.829 1.873 -9.664 1.00 0.00 H new ATOM 179 N ALA A 15 -4.626 -4.108 -7.341 1.00 0.00 N ATOM 180 CA ALA A 15 -4.621 -5.275 -8.208 1.00 0.00 C ATOM 181 C ALA A 15 -4.830 -4.872 -9.667 1.00 0.00 C ATOM 182 O ALA A 15 -5.645 -4.007 -9.987 1.00 0.00 O ATOM 183 CB ALA A 15 -5.691 -6.261 -7.737 1.00 0.00 C ATOM 0 H ALA A 15 -5.461 -4.034 -6.760 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.648 -5.763 -8.149 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.689 -7.137 -8.386 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.478 -6.567 -6.713 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.669 -5.782 -7.776 1.00 0.00 H new ATOM 189 N LEU A 16 -4.092 -5.524 -10.562 1.00 0.00 N ATOM 190 CA LEU A 16 -4.056 -5.235 -11.995 1.00 0.00 C ATOM 191 C LEU A 16 -4.998 -6.136 -12.800 1.00 0.00 C ATOM 192 O LEU A 16 -5.302 -5.844 -13.959 1.00 0.00 O ATOM 193 CB LEU A 16 -2.619 -5.408 -12.518 1.00 0.00 C ATOM 194 CG LEU A 16 -1.593 -4.469 -11.858 1.00 0.00 C ATOM 195 CD1 LEU A 16 -0.189 -4.775 -12.373 1.00 0.00 C ATOM 196 CD2 LEU A 16 -1.918 -2.999 -12.129 1.00 0.00 C ATOM 0 H LEU A 16 -3.480 -6.297 -10.300 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.393 -4.207 -12.126 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.307 -6.440 -12.357 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.612 -5.237 -13.594 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.640 -4.641 -10.783 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.527 -4.104 -11.898 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.069 -5.807 -12.136 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.159 -4.633 -13.453 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.172 -2.367 -11.647 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.909 -2.817 -13.204 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.905 -2.765 -11.729 1.00 0.00 H new ATOM 208 N CYS A 17 -5.451 -7.241 -12.208 1.00 0.00 N ATOM 209 CA CYS A 17 -6.300 -8.255 -12.813 1.00 0.00 C ATOM 210 C CYS A 17 -7.046 -8.933 -11.660 1.00 0.00 C ATOM 211 O CYS A 17 -6.528 -8.949 -10.544 1.00 0.00 O ATOM 212 CB CYS A 17 -5.391 -9.258 -13.541 1.00 0.00 C ATOM 213 SG CYS A 17 -6.261 -10.148 -14.859 1.00 0.00 S ATOM 0 H CYS A 17 -5.220 -7.460 -11.239 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.010 -7.844 -13.531 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.538 -8.729 -13.965 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.996 -9.975 -12.821 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.442 -10.976 -15.437 1.00 0.00 H new ATOM 219 N SER A 18 -8.219 -9.515 -11.900 1.00 0.00 N ATOM 220 CA SER A 18 -8.961 -10.241 -10.880 1.00 0.00 C ATOM 221 C SER A 18 -8.293 -11.599 -10.632 1.00 0.00 C ATOM 222 O SER A 18 -7.843 -12.245 -11.586 1.00 0.00 O ATOM 223 CB SER A 18 -10.414 -10.396 -11.350 1.00 0.00 C ATOM 224 OG SER A 18 -10.938 -9.156 -11.793 1.00 0.00 O ATOM 0 H SER A 18 -8.680 -9.495 -12.810 1.00 0.00 H new ATOM 0 HA SER A 18 -8.960 -9.696 -9.936 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.463 -11.125 -12.158 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.025 -10.783 -10.534 1.00 0.00 H new ATOM 0 HG SER A 18 -11.738 -8.934 -11.272 1.00 0.00 H new ATOM 230 N TRP A 19 -8.239 -12.059 -9.380 1.00 0.00 N ATOM 231 CA TRP A 19 -7.746 -13.382 -9.016 1.00 0.00 C ATOM 232 C TRP A 19 -8.533 -13.896 -7.816 1.00 0.00 C ATOM 233 O TRP A 19 -8.465 -13.319 -6.727 1.00 0.00 O ATOM 234 CB TRP A 19 -6.234 -13.380 -8.753 1.00 0.00 C ATOM 235 CG TRP A 19 -5.646 -14.732 -8.468 1.00 0.00 C ATOM 236 CD1 TRP A 19 -5.832 -15.850 -9.205 1.00 0.00 C ATOM 237 CD2 TRP A 19 -4.836 -15.149 -7.329 1.00 0.00 C ATOM 238 NE1 TRP A 19 -5.178 -16.911 -8.618 1.00 0.00 N ATOM 239 CE2 TRP A 19 -4.653 -16.562 -7.395 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.237 -14.483 -6.241 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -3.969 -17.281 -6.402 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -3.582 -15.200 -5.222 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.447 -16.594 -5.296 1.00 0.00 C ATOM 0 H TRP A 19 -8.544 -11.508 -8.577 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.901 -14.059 -9.856 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.729 -12.954 -9.620 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.027 -12.723 -7.908 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.407 -15.903 -10.117 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -5.094 -17.837 -9.037 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.281 -13.405 -6.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.846 -18.350 -6.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.178 -14.670 -4.372 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -2.945 -17.135 -4.507 1.00 0.00 H new ATOM 254 N THR A 20 -9.295 -14.963 -8.034 1.00 0.00 N ATOM 255 CA THR A 20 -9.989 -15.696 -6.992 1.00 0.00 C ATOM 256 C THR A 20 -8.950 -16.350 -6.061 1.00 0.00 C ATOM 257 O THR A 20 -7.808 -16.591 -6.469 1.00 0.00 O ATOM 258 CB THR A 20 -10.910 -16.724 -7.684 1.00 0.00 C ATOM 259 OG1 THR A 20 -10.174 -17.592 -8.529 1.00 0.00 O ATOM 260 CG2 THR A 20 -11.951 -16.058 -8.599 1.00 0.00 C ATOM 0 H THR A 20 -9.448 -15.348 -8.966 1.00 0.00 H new ATOM 0 HA THR A 20 -10.605 -15.048 -6.369 1.00 0.00 H new ATOM 0 HB THR A 20 -11.393 -17.259 -6.866 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.784 -18.232 -8.951 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.573 -16.825 -9.061 1.00 0.00 H new ATOM 0 HG22 THR A 20 -12.578 -15.389 -8.010 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.441 -15.488 -9.376 1.00 0.00 H new ATOM 268 N ALA A 21 -9.331 -16.685 -4.825 1.00 0.00 N ATOM 269 CA ALA A 21 -8.470 -17.495 -3.969 1.00 0.00 C ATOM 270 C ALA A 21 -8.421 -18.932 -4.501 1.00 0.00 C ATOM 271 O ALA A 21 -9.187 -19.308 -5.396 1.00 0.00 O ATOM 272 CB ALA A 21 -8.960 -17.459 -2.519 1.00 0.00 C ATOM 0 H ALA A 21 -10.218 -16.411 -4.402 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.461 -17.083 -3.985 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.304 -18.069 -1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.950 -16.431 -2.157 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.976 -17.851 -2.468 1.00 0.00 H new ATOM 278 N LYS A 22 -7.502 -19.738 -3.956 1.00 0.00 N ATOM 279 CA LYS A 22 -7.373 -21.158 -4.278 1.00 0.00 C ATOM 280 C LYS A 22 -7.097 -21.945 -3.003 1.00 0.00 C ATOM 281 O LYS A 22 -7.998 -22.628 -2.515 1.00 0.00 O ATOM 282 CB LYS A 22 -6.339 -21.427 -5.392 1.00 0.00 C ATOM 283 CG LYS A 22 -6.868 -21.084 -6.797 1.00 0.00 C ATOM 284 CD LYS A 22 -6.502 -19.668 -7.251 1.00 0.00 C ATOM 285 CE LYS A 22 -7.503 -19.086 -8.251 1.00 0.00 C ATOM 286 NZ LYS A 22 -7.356 -19.607 -9.625 1.00 0.00 N ATOM 0 H LYS A 22 -6.820 -19.415 -3.270 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.319 -21.506 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.440 -20.843 -5.195 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.049 -22.477 -5.365 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.470 -21.802 -7.513 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.953 -21.192 -6.806 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.446 -19.016 -6.380 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.510 -19.682 -7.703 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.514 -19.296 -7.901 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.391 -18.002 -8.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.068 -19.166 -10.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.404 -19.384 -9.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.492 -20.638 -9.622 1.00 0.00 H new ATOM 300 N LYS A 23 -5.901 -21.807 -2.421 1.00 0.00 N ATOM 301 CA LYS A 23 -5.641 -22.302 -1.069 1.00 0.00 C ATOM 302 C LYS A 23 -6.526 -21.552 -0.082 1.00 0.00 C ATOM 303 O LYS A 23 -7.020 -20.463 -0.388 1.00 0.00 O ATOM 304 CB LYS A 23 -4.182 -22.048 -0.660 1.00 0.00 C ATOM 305 CG LYS A 23 -3.108 -22.767 -1.480 1.00 0.00 C ATOM 306 CD LYS A 23 -2.933 -24.231 -1.065 1.00 0.00 C ATOM 307 CE LYS A 23 -1.541 -24.768 -1.435 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.458 -24.121 -0.662 1.00 0.00 N ATOM 0 H LYS A 23 -5.101 -21.357 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.846 -23.372 -1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.994 -20.976 -0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.065 -22.338 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.372 -22.722 -2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.158 -22.245 -1.366 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.084 -24.324 0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.697 -24.839 -1.548 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.513 -25.844 -1.262 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.366 -24.611 -2.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.391 -24.721 -0.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.238 -23.195 -1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.764 -23.992 0.323 1.00 0.00 H new ATOM 322 N ASP A 24 -6.595 -22.072 1.140 1.00 0.00 N ATOM 323 CA ASP A 24 -7.131 -21.403 2.320 1.00 0.00 C ATOM 324 C ASP A 24 -6.514 -20.015 2.425 1.00 0.00 C ATOM 325 O ASP A 24 -7.197 -19.001 2.285 1.00 0.00 O ATOM 326 CB ASP A 24 -6.797 -22.204 3.590 1.00 0.00 C ATOM 327 CG ASP A 24 -7.443 -23.577 3.598 1.00 0.00 C ATOM 328 OD1 ASP A 24 -6.877 -24.462 2.912 1.00 0.00 O ATOM 329 OD2 ASP A 24 -8.511 -23.736 4.231 1.00 0.00 O ATOM 0 H ASP A 24 -6.263 -23.015 1.343 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.214 -21.329 2.226 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.716 -22.314 3.672 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.128 -21.645 4.466 1.00 0.00 H new ATOM 334 N ASN A 25 -5.194 -19.992 2.615 1.00 0.00 N ATOM 335 CA ASN A 25 -4.389 -18.812 2.900 1.00 0.00 C ATOM 336 C ASN A 25 -4.148 -17.913 1.680 1.00 0.00 C ATOM 337 O ASN A 25 -3.255 -17.069 1.737 1.00 0.00 O ATOM 338 CB ASN A 25 -3.063 -19.242 3.559 1.00 0.00 C ATOM 339 CG ASN A 25 -1.977 -19.693 2.586 1.00 0.00 C ATOM 340 OD1 ASN A 25 -2.251 -20.252 1.526 1.00 0.00 O ATOM 341 ND2 ASN A 25 -0.716 -19.537 2.950 1.00 0.00 N ATOM 0 H ASN A 25 -4.632 -20.842 2.571 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.960 -18.193 3.593 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.680 -18.408 4.147 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.267 -20.056 4.255 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.034 -19.881 2.351 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.493 -19.073 3.830 1.00 0.00 H new ATOM 348 N HIS A 26 -4.858 -18.096 0.560 1.00 0.00 N ATOM 349 CA HIS A 26 -4.753 -17.206 -0.592 1.00 0.00 C ATOM 350 C HIS A 26 -5.800 -16.102 -0.484 1.00 0.00 C ATOM 351 O HIS A 26 -6.957 -16.353 -0.145 1.00 0.00 O ATOM 352 CB HIS A 26 -4.924 -17.968 -1.913 1.00 0.00 C ATOM 353 CG HIS A 26 -3.738 -18.809 -2.327 1.00 0.00 C ATOM 354 ND1 HIS A 26 -3.629 -19.502 -3.515 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.571 -18.996 -1.629 1.00 0.00 C ATOM 356 CE1 HIS A 26 -2.429 -20.104 -3.525 1.00 0.00 C ATOM 357 NE2 HIS A 26 -1.751 -19.826 -2.399 1.00 0.00 N ATOM 0 H HIS A 26 -5.518 -18.863 0.432 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.755 -16.767 -0.591 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.797 -18.615 -1.831 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.134 -17.249 -2.705 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.330 -18.579 -0.662 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.060 -20.726 -4.327 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.818 -20.157 -2.153 1.00 0.00 H new ATOM 365 N LEU A 27 -5.382 -14.880 -0.811 1.00 0.00 N ATOM 366 CA LEU A 27 -6.242 -13.710 -0.902 1.00 0.00 C ATOM 367 C LEU A 27 -7.149 -13.850 -2.137 1.00 0.00 C ATOM 368 O LEU A 27 -6.812 -14.575 -3.077 1.00 0.00 O ATOM 369 CB LEU A 27 -5.313 -12.476 -0.953 1.00 0.00 C ATOM 370 CG LEU A 27 -5.921 -11.087 -0.714 1.00 0.00 C ATOM 371 CD1 LEU A 27 -6.632 -10.524 -1.930 1.00 0.00 C ATOM 372 CD2 LEU A 27 -6.839 -11.077 0.508 1.00 0.00 C ATOM 0 H LEU A 27 -4.406 -14.675 -1.025 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.909 -13.603 -0.047 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.526 -12.624 -0.214 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.833 -12.463 -1.932 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.077 -10.426 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.038 -9.541 -1.691 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.926 -10.435 -2.755 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.444 -11.192 -2.218 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.251 -10.077 0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.652 -11.787 0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.269 -11.360 1.393 1.00 0.00 H new ATOM 384 N ASN A 28 -8.270 -13.126 -2.170 1.00 0.00 N ATOM 385 CA ASN A 28 -9.188 -13.010 -3.305 1.00 0.00 C ATOM 386 C ASN A 28 -9.442 -11.527 -3.593 1.00 0.00 C ATOM 387 O ASN A 28 -9.887 -10.811 -2.695 1.00 0.00 O ATOM 388 CB ASN A 28 -10.498 -13.775 -3.048 1.00 0.00 C ATOM 389 CG ASN A 28 -11.285 -13.314 -1.825 1.00 0.00 C ATOM 390 OD1 ASN A 28 -12.118 -12.416 -1.903 1.00 0.00 O ATOM 391 ND2 ASN A 28 -11.061 -13.914 -0.666 1.00 0.00 N ATOM 0 H ASN A 28 -8.577 -12.578 -1.366 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.733 -13.467 -4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.135 -13.681 -3.928 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.266 -14.834 -2.934 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.581 -13.630 0.164 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.368 -14.660 -0.603 1.00 0.00 H new ATOM 398 N PHE A 29 -9.132 -11.059 -4.807 1.00 0.00 N ATOM 399 CA PHE A 29 -9.403 -9.695 -5.260 1.00 0.00 C ATOM 400 C PHE A 29 -9.974 -9.686 -6.665 1.00 0.00 C ATOM 401 O PHE A 29 -9.879 -10.648 -7.433 1.00 0.00 O ATOM 402 CB PHE A 29 -8.160 -8.775 -5.227 1.00 0.00 C ATOM 403 CG PHE A 29 -6.857 -9.295 -5.835 1.00 0.00 C ATOM 404 CD1 PHE A 29 -6.752 -9.592 -7.209 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.708 -9.431 -5.030 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.547 -10.090 -7.738 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.505 -9.925 -5.555 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.432 -10.282 -6.907 1.00 0.00 C ATOM 0 H PHE A 29 -8.676 -11.633 -5.516 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.131 -9.300 -4.552 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.419 -7.848 -5.739 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -7.963 -8.520 -4.186 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.601 -9.437 -7.859 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.755 -9.149 -3.988 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.480 -10.326 -8.790 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.638 -10.030 -4.919 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.522 -10.703 -7.309 1.00 0.00 H new ATOM 418 N SER A 30 -10.489 -8.525 -7.029 1.00 0.00 N ATOM 419 CA SER A 30 -10.856 -8.122 -8.356 1.00 0.00 C ATOM 420 C SER A 30 -9.843 -7.141 -8.946 1.00 0.00 C ATOM 421 O SER A 30 -9.069 -6.478 -8.258 1.00 0.00 O ATOM 422 CB SER A 30 -12.204 -7.443 -8.240 1.00 0.00 C ATOM 423 OG SER A 30 -13.228 -8.390 -8.016 1.00 0.00 O ATOM 0 H SER A 30 -10.671 -7.791 -6.345 1.00 0.00 H new ATOM 0 HA SER A 30 -10.886 -8.989 -9.016 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.184 -6.723 -7.422 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.414 -6.884 -9.152 1.00 0.00 H new ATOM 0 HG SER A 30 -14.090 -7.929 -7.943 1.00 0.00 H new ATOM 429 N LYS A 31 -9.898 -7.009 -10.265 1.00 0.00 N ATOM 430 CA LYS A 31 -9.192 -6.020 -11.049 1.00 0.00 C ATOM 431 C LYS A 31 -9.537 -4.627 -10.539 1.00 0.00 C ATOM 432 O LYS A 31 -10.707 -4.227 -10.549 1.00 0.00 O ATOM 433 CB LYS A 31 -9.594 -6.241 -12.506 1.00 0.00 C ATOM 434 CG LYS A 31 -8.893 -5.240 -13.425 1.00 0.00 C ATOM 435 CD LYS A 31 -9.256 -5.511 -14.883 1.00 0.00 C ATOM 436 CE LYS A 31 -8.072 -5.130 -15.756 1.00 0.00 C ATOM 437 NZ LYS A 31 -8.256 -5.590 -17.143 1.00 0.00 N ATOM 0 H LYS A 31 -10.469 -7.626 -10.842 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.110 -6.115 -10.964 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.339 -7.257 -12.807 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.674 -6.140 -12.608 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -9.182 -4.224 -13.155 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.813 -5.310 -13.293 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.505 -6.563 -15.022 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.137 -4.935 -15.167 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.943 -4.048 -15.744 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.161 -5.564 -15.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.431 -5.314 -17.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.355 -6.625 -17.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.113 -5.156 -17.542 1.00 0.00 H new ATOM 451 N HIS A 32 -8.491 -3.899 -10.158 1.00 0.00 N ATOM 452 CA HIS A 32 -8.467 -2.545 -9.631 1.00 0.00 C ATOM 453 C HIS A 32 -8.939 -2.446 -8.182 1.00 0.00 C ATOM 454 O HIS A 32 -9.067 -1.323 -7.687 1.00 0.00 O ATOM 455 CB HIS A 32 -9.141 -1.525 -10.568 1.00 0.00 C ATOM 456 CG HIS A 32 -8.643 -1.554 -11.991 1.00 0.00 C ATOM 457 ND1 HIS A 32 -9.379 -1.214 -13.101 1.00 0.00 N ATOM 458 CD2 HIS A 32 -7.395 -1.922 -12.417 1.00 0.00 C ATOM 459 CE1 HIS A 32 -8.594 -1.378 -14.179 1.00 0.00 C ATOM 460 NE2 HIS A 32 -7.369 -1.805 -13.812 1.00 0.00 N ATOM 0 H HIS A 32 -7.548 -4.284 -10.218 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.415 -2.263 -9.600 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.216 -1.708 -10.569 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.988 -0.524 -10.164 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.577 -2.245 -11.790 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.902 -1.193 -15.198 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.580 -2.003 -14.428 1.00 0.00 H new ATOM 468 N ASP A 33 -9.138 -3.566 -7.478 1.00 0.00 N ATOM 469 CA ASP A 33 -9.273 -3.528 -6.023 1.00 0.00 C ATOM 470 C ASP A 33 -7.995 -2.968 -5.411 1.00 0.00 C ATOM 471 O ASP A 33 -6.921 -2.991 -6.020 1.00 0.00 O ATOM 472 CB ASP A 33 -9.529 -4.915 -5.411 1.00 0.00 C ATOM 473 CG ASP A 33 -10.981 -5.376 -5.445 1.00 0.00 C ATOM 474 OD1 ASP A 33 -11.883 -4.562 -5.755 1.00 0.00 O ATOM 475 OD2 ASP A 33 -11.207 -6.567 -5.146 1.00 0.00 O ATOM 0 H ASP A 33 -9.208 -4.497 -7.888 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.134 -2.897 -5.803 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.919 -5.647 -5.940 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.190 -4.906 -4.375 1.00 0.00 H new ATOM 480 N ILE A 34 -8.112 -2.495 -4.177 1.00 0.00 N ATOM 481 CA ILE A 34 -7.040 -1.910 -3.398 1.00 0.00 C ATOM 482 C ILE A 34 -6.875 -2.806 -2.188 1.00 0.00 C ATOM 483 O ILE A 34 -7.836 -2.999 -1.437 1.00 0.00 O ATOM 484 CB ILE A 34 -7.430 -0.462 -3.032 1.00 0.00 C ATOM 485 CG1 ILE A 34 -7.433 0.462 -4.273 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.575 0.086 -1.875 1.00 0.00 C ATOM 487 CD1 ILE A 34 -6.062 1.032 -4.608 1.00 0.00 C ATOM 0 H ILE A 34 -8.999 -2.512 -3.673 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.092 -1.848 -3.932 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.456 -0.481 -2.666 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.805 -0.097 -5.132 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.128 1.284 -4.102 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.881 1.107 -1.648 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.714 -0.539 -0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.524 0.078 -2.164 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.138 1.670 -5.488 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.696 1.619 -3.765 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.368 0.216 -4.811 1.00 0.00 H new ATOM 499 N ILE A 35 -5.680 -3.369 -2.020 1.00 0.00 N ATOM 500 CA ILE A 35 -5.398 -4.335 -0.978 1.00 0.00 C ATOM 501 C ILE A 35 -4.426 -3.685 -0.010 1.00 0.00 C ATOM 502 O ILE A 35 -3.426 -3.104 -0.437 1.00 0.00 O ATOM 503 CB ILE A 35 -4.880 -5.647 -1.610 1.00 0.00 C ATOM 504 CG1 ILE A 35 -5.808 -6.170 -2.727 1.00 0.00 C ATOM 505 CG2 ILE A 35 -4.643 -6.756 -0.576 1.00 0.00 C ATOM 506 CD1 ILE A 35 -5.191 -6.120 -4.116 1.00 0.00 C ATOM 0 H ILE A 35 -4.877 -3.160 -2.613 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.290 -4.616 -0.418 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.918 -5.385 -2.051 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.087 -7.199 -2.501 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.726 -5.583 -2.727 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.280 -7.652 -1.080 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.902 -6.423 0.151 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.578 -6.982 -0.064 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.904 -6.504 -4.845 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.937 -5.089 -4.365 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.288 -6.731 -4.135 1.00 0.00 H new ATOM 518 N THR A 36 -4.737 -3.792 1.277 1.00 0.00 N ATOM 519 CA THR A 36 -3.890 -3.428 2.393 1.00 0.00 C ATOM 520 C THR A 36 -2.776 -4.465 2.409 1.00 0.00 C ATOM 521 O THR A 36 -3.017 -5.599 2.794 1.00 0.00 O ATOM 522 CB THR A 36 -4.761 -3.451 3.665 1.00 0.00 C ATOM 523 OG1 THR A 36 -5.730 -2.419 3.570 1.00 0.00 O ATOM 524 CG2 THR A 36 -3.976 -3.243 4.950 1.00 0.00 C ATOM 0 H THR A 36 -5.640 -4.157 1.580 1.00 0.00 H new ATOM 0 HA THR A 36 -3.451 -2.433 2.325 1.00 0.00 H new ATOM 0 HB THR A 36 -5.210 -4.443 3.718 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.292 -2.423 4.373 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.657 -3.272 5.801 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.232 -4.033 5.054 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.476 -2.275 4.918 1.00 0.00 H new ATOM 532 N VAL A 37 -1.591 -4.123 1.916 1.00 0.00 N ATOM 533 CA VAL A 37 -0.403 -4.945 2.055 1.00 0.00 C ATOM 534 C VAL A 37 -0.051 -4.992 3.539 1.00 0.00 C ATOM 535 O VAL A 37 -0.255 -4.014 4.253 1.00 0.00 O ATOM 536 CB VAL A 37 0.746 -4.356 1.214 1.00 0.00 C ATOM 537 CG1 VAL A 37 2.012 -5.227 1.321 1.00 0.00 C ATOM 538 CG2 VAL A 37 0.335 -4.306 -0.271 1.00 0.00 C ATOM 0 H VAL A 37 -1.430 -3.256 1.403 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.577 -5.957 1.690 1.00 0.00 H new ATOM 0 HB VAL A 37 0.954 -3.356 1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.807 -4.789 0.718 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.332 -5.278 2.362 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.794 -6.232 0.959 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.151 -3.889 -0.861 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.113 -5.314 -0.621 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.550 -3.680 -0.383 1.00 0.00 H new ATOM 548 N LEU A 38 0.468 -6.121 4.018 1.00 0.00 N ATOM 549 CA LEU A 38 0.741 -6.325 5.431 1.00 0.00 C ATOM 550 C LEU A 38 2.063 -7.053 5.666 1.00 0.00 C ATOM 551 O LEU A 38 2.632 -6.895 6.746 1.00 0.00 O ATOM 552 CB LEU A 38 -0.394 -7.144 6.071 1.00 0.00 C ATOM 553 CG LEU A 38 -1.777 -6.466 6.113 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.825 -7.525 6.468 1.00 0.00 C ATOM 555 CD2 LEU A 38 -1.827 -5.288 7.102 1.00 0.00 C ATOM 0 H LEU A 38 0.710 -6.920 3.432 1.00 0.00 H new ATOM 0 HA LEU A 38 0.809 -5.338 5.888 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.489 -8.084 5.527 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.103 -7.395 7.091 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.987 -6.042 5.131 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.812 -7.063 6.502 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.818 -8.311 5.713 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.592 -7.956 7.442 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.824 -4.847 7.092 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.599 -5.646 8.106 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.094 -4.536 6.810 1.00 0.00 H new ATOM 567 N GLU A 39 2.563 -7.850 4.717 1.00 0.00 N ATOM 568 CA GLU A 39 3.869 -8.513 4.814 1.00 0.00 C ATOM 569 C GLU A 39 4.302 -8.932 3.403 1.00 0.00 C ATOM 570 O GLU A 39 3.460 -8.982 2.504 1.00 0.00 O ATOM 571 CB GLU A 39 3.768 -9.728 5.764 1.00 0.00 C ATOM 572 CG GLU A 39 5.068 -9.989 6.551 1.00 0.00 C ATOM 573 CD GLU A 39 4.838 -10.550 7.965 1.00 0.00 C ATOM 574 OE1 GLU A 39 4.040 -11.500 8.136 1.00 0.00 O ATOM 575 OE2 GLU A 39 5.471 -10.042 8.927 1.00 0.00 O ATOM 0 H GLU A 39 2.067 -8.056 3.850 1.00 0.00 H new ATOM 0 HA GLU A 39 4.618 -7.837 5.227 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.951 -9.565 6.467 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.517 -10.616 5.184 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.687 -10.689 5.989 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.629 -9.057 6.627 1.00 0.00 H new ATOM 582 N GLN A 40 5.581 -9.247 3.196 1.00 0.00 N ATOM 583 CA GLN A 40 6.173 -9.567 1.904 1.00 0.00 C ATOM 584 C GLN A 40 7.140 -10.737 2.058 1.00 0.00 C ATOM 585 O GLN A 40 8.240 -10.570 2.587 1.00 0.00 O ATOM 586 CB GLN A 40 6.928 -8.360 1.322 1.00 0.00 C ATOM 587 CG GLN A 40 6.055 -7.121 1.085 1.00 0.00 C ATOM 588 CD GLN A 40 6.760 -6.067 0.234 1.00 0.00 C ATOM 589 OE1 GLN A 40 7.644 -6.352 -0.578 1.00 0.00 O ATOM 590 NE2 GLN A 40 6.373 -4.814 0.390 1.00 0.00 N ATOM 0 H GLN A 40 6.258 -9.287 3.958 1.00 0.00 H new ATOM 0 HA GLN A 40 5.367 -9.834 1.220 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.740 -8.094 1.999 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.385 -8.654 0.377 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.129 -7.421 0.594 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.780 -6.684 2.045 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.641 -4.586 1.063 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.806 -4.074 -0.163 1.00 0.00 H new ATOM 599 N GLN A 41 6.762 -11.921 1.585 1.00 0.00 N ATOM 600 CA GLN A 41 7.701 -12.994 1.272 1.00 0.00 C ATOM 601 C GLN A 41 8.445 -12.629 -0.022 1.00 0.00 C ATOM 602 O GLN A 41 8.331 -11.513 -0.537 1.00 0.00 O ATOM 603 CB GLN A 41 6.944 -14.335 1.148 1.00 0.00 C ATOM 604 CG GLN A 41 6.351 -14.821 2.479 1.00 0.00 C ATOM 605 CD GLN A 41 7.416 -15.371 3.437 1.00 0.00 C ATOM 606 OE1 GLN A 41 8.553 -15.643 3.047 1.00 0.00 O ATOM 607 NE2 GLN A 41 7.108 -15.562 4.707 1.00 0.00 N ATOM 0 H GLN A 41 5.788 -12.165 1.407 1.00 0.00 H new ATOM 0 HA GLN A 41 8.433 -13.112 2.071 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.141 -14.226 0.419 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.624 -15.094 0.762 1.00 0.00 H new ATOM 0 HG2 GLN A 41 5.826 -13.996 2.961 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.611 -15.597 2.281 1.00 0.00 H new ATOM 0 HE21 GLN A 41 6.171 -15.341 5.043 1.00 0.00 H new ATOM 0 HE22 GLN A 41 7.807 -15.930 5.352 1.00 0.00 H new ATOM 616 N GLU A 42 9.194 -13.586 -0.573 1.00 0.00 N ATOM 617 CA GLU A 42 9.997 -13.492 -1.794 1.00 0.00 C ATOM 618 C GLU A 42 9.297 -12.781 -2.959 1.00 0.00 C ATOM 619 O GLU A 42 9.949 -12.140 -3.779 1.00 0.00 O ATOM 620 CB GLU A 42 10.385 -14.923 -2.210 1.00 0.00 C ATOM 621 CG GLU A 42 9.209 -15.728 -2.788 1.00 0.00 C ATOM 622 CD GLU A 42 9.493 -17.221 -2.810 1.00 0.00 C ATOM 623 OE1 GLU A 42 10.261 -17.662 -3.693 1.00 0.00 O ATOM 624 OE2 GLU A 42 8.951 -17.923 -1.925 1.00 0.00 O ATOM 0 H GLU A 42 9.260 -14.511 -0.149 1.00 0.00 H new ATOM 0 HA GLU A 42 10.869 -12.878 -1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.183 -14.875 -2.951 1.00 0.00 H new ATOM 0 HB3 GLU A 42 10.786 -15.450 -1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.314 -15.538 -2.195 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.998 -15.385 -3.801 1.00 0.00 H new ATOM 631 N ASN A 43 7.975 -12.935 -3.050 1.00 0.00 N ATOM 632 CA ASN A 43 7.126 -12.491 -4.146 1.00 0.00 C ATOM 633 C ASN A 43 5.673 -12.470 -3.702 1.00 0.00 C ATOM 634 O ASN A 43 4.919 -11.603 -4.133 1.00 0.00 O ATOM 635 CB ASN A 43 7.234 -13.458 -5.334 1.00 0.00 C ATOM 636 CG ASN A 43 8.313 -13.022 -6.311 1.00 0.00 C ATOM 637 OD1 ASN A 43 8.199 -11.962 -6.926 1.00 0.00 O ATOM 638 ND2 ASN A 43 9.350 -13.821 -6.502 1.00 0.00 N ATOM 0 H ASN A 43 7.442 -13.401 -2.316 1.00 0.00 H new ATOM 0 HA ASN A 43 7.454 -11.494 -4.440 1.00 0.00 H new ATOM 0 HB2 ASN A 43 7.456 -14.461 -4.969 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.275 -13.511 -5.849 1.00 0.00 H new ATOM 0 HD21 ASN A 43 10.076 -13.563 -7.170 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.423 -14.695 -5.981 1.00 0.00 H new ATOM 645 N TRP A 44 5.273 -13.441 -2.882 1.00 0.00 N ATOM 646 CA TRP A 44 3.954 -13.494 -2.287 1.00 0.00 C ATOM 647 C TRP A 44 3.891 -12.456 -1.186 1.00 0.00 C ATOM 648 O TRP A 44 4.808 -12.403 -0.373 1.00 0.00 O ATOM 649 CB TRP A 44 3.699 -14.887 -1.725 1.00 0.00 C ATOM 650 CG TRP A 44 3.444 -15.918 -2.784 1.00 0.00 C ATOM 651 CD1 TRP A 44 4.355 -16.460 -3.626 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.160 -16.478 -3.182 1.00 0.00 C ATOM 653 NE1 TRP A 44 3.716 -17.335 -4.484 1.00 0.00 N ATOM 654 CE2 TRP A 44 2.359 -17.376 -4.265 1.00 0.00 C ATOM 655 CE3 TRP A 44 0.838 -16.281 -2.752 1.00 0.00 C ATOM 656 CZ2 TRP A 44 1.295 -18.038 -4.894 1.00 0.00 C ATOM 657 CZ3 TRP A 44 -0.244 -16.928 -3.367 1.00 0.00 C ATOM 658 CH2 TRP A 44 -0.017 -17.800 -4.449 1.00 0.00 C ATOM 0 H TRP A 44 5.872 -14.222 -2.613 1.00 0.00 H new ATOM 0 HA TRP A 44 3.188 -13.284 -3.034 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.559 -15.194 -1.129 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.842 -14.848 -1.052 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.413 -16.243 -3.627 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.195 -17.886 -5.196 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.649 -15.613 -1.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.481 -18.721 -5.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.249 -16.758 -3.011 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.850 -18.285 -4.936 1.00 0.00 H new ATOM 669 N TRP A 45 2.841 -11.646 -1.128 1.00 0.00 N ATOM 670 CA TRP A 45 2.617 -10.636 -0.108 1.00 0.00 C ATOM 671 C TRP A 45 1.354 -11.012 0.628 1.00 0.00 C ATOM 672 O TRP A 45 0.424 -11.536 0.015 1.00 0.00 O ATOM 673 CB TRP A 45 2.474 -9.255 -0.750 1.00 0.00 C ATOM 674 CG TRP A 45 3.706 -8.699 -1.387 1.00 0.00 C ATOM 675 CD1 TRP A 45 4.909 -9.312 -1.466 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.881 -7.397 -2.009 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.811 -8.494 -2.105 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.233 -7.294 -2.442 1.00 0.00 C ATOM 679 CE3 TRP A 45 3.041 -6.290 -2.249 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.734 -6.158 -3.078 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.535 -5.134 -2.879 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.881 -5.068 -3.282 1.00 0.00 C ATOM 0 H TRP A 45 2.093 -11.679 -1.820 1.00 0.00 H new ATOM 0 HA TRP A 45 3.460 -10.591 0.581 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.690 -9.307 -1.505 1.00 0.00 H new ATOM 0 HB3 TRP A 45 2.136 -8.554 0.013 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.129 -10.298 -1.084 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.780 -8.745 -2.302 1.00 0.00 H new ATOM 0 HE3 TRP A 45 2.005 -6.331 -1.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.762 -6.121 -3.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.879 -4.294 -3.054 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.258 -4.171 -3.751 1.00 0.00 H new ATOM 693 N PHE A 46 1.326 -10.776 1.932 1.00 0.00 N ATOM 694 CA PHE A 46 0.122 -10.916 2.708 1.00 0.00 C ATOM 695 C PHE A 46 -0.597 -9.587 2.576 1.00 0.00 C ATOM 696 O PHE A 46 0.039 -8.537 2.715 1.00 0.00 O ATOM 697 CB PHE A 46 0.515 -11.219 4.154 1.00 0.00 C ATOM 698 CG PHE A 46 -0.597 -11.630 5.093 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.338 -12.800 4.838 1.00 0.00 C ATOM 700 CD2 PHE A 46 -0.828 -10.909 6.280 1.00 0.00 C ATOM 701 CE1 PHE A 46 -2.307 -13.239 5.759 1.00 0.00 C ATOM 702 CE2 PHE A 46 -1.791 -11.349 7.203 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.524 -12.518 6.946 1.00 0.00 C ATOM 0 H PHE A 46 2.140 -10.483 2.472 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.526 -11.726 2.374 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.261 -12.013 4.143 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.998 -10.333 4.567 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -1.162 -13.362 3.933 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.261 -10.012 6.482 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.883 -14.129 5.554 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.967 -10.789 8.109 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.256 -12.864 7.661 1.00 0.00 H new ATOM 713 N GLY A 47 -1.901 -9.597 2.329 1.00 0.00 N ATOM 714 CA GLY A 47 -2.682 -8.386 2.434 1.00 0.00 C ATOM 715 C GLY A 47 -4.175 -8.653 2.494 1.00 0.00 C ATOM 716 O GLY A 47 -4.633 -9.753 2.190 1.00 0.00 O ATOM 0 H GLY A 47 -2.430 -10.426 2.057 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.379 -7.840 3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.466 -7.745 1.580 1.00 0.00 H new ATOM 720 N GLU A 48 -4.924 -7.629 2.885 1.00 0.00 N ATOM 721 CA GLU A 48 -6.319 -7.694 3.261 1.00 0.00 C ATOM 722 C GLU A 48 -7.130 -6.749 2.379 1.00 0.00 C ATOM 723 O GLU A 48 -6.815 -5.566 2.234 1.00 0.00 O ATOM 724 CB GLU A 48 -6.459 -7.375 4.757 1.00 0.00 C ATOM 725 CG GLU A 48 -7.934 -7.449 5.181 1.00 0.00 C ATOM 726 CD GLU A 48 -8.177 -7.678 6.676 1.00 0.00 C ATOM 727 OE1 GLU A 48 -7.428 -7.132 7.515 1.00 0.00 O ATOM 728 OE2 GLU A 48 -9.083 -8.475 7.023 1.00 0.00 O ATOM 0 H GLU A 48 -4.548 -6.683 2.950 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.713 -8.698 3.104 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.869 -8.080 5.343 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.064 -6.380 4.962 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.426 -6.521 4.888 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.415 -8.254 4.625 1.00 0.00 H new ATOM 735 N VAL A 49 -8.175 -7.290 1.770 1.00 0.00 N ATOM 736 CA VAL A 49 -9.161 -6.596 0.972 1.00 0.00 C ATOM 737 C VAL A 49 -10.521 -7.285 1.087 1.00 0.00 C ATOM 738 O VAL A 49 -10.635 -8.498 0.879 1.00 0.00 O ATOM 739 CB VAL A 49 -8.628 -6.496 -0.466 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.384 -7.823 -1.170 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.499 -5.605 -1.337 1.00 0.00 C ATOM 0 H VAL A 49 -8.364 -8.291 1.827 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.324 -5.581 1.334 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.646 -6.042 -0.337 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.009 -7.637 -2.177 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.649 -8.402 -0.611 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.318 -8.381 -1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.084 -5.564 -2.344 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.510 -6.011 -1.377 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.528 -4.600 -0.915 1.00 0.00 H new ATOM 751 N HIS A 50 -11.554 -6.512 1.414 1.00 0.00 N ATOM 752 CA HIS A 50 -12.902 -6.990 1.682 1.00 0.00 C ATOM 753 C HIS A 50 -12.877 -8.177 2.667 1.00 0.00 C ATOM 754 O HIS A 50 -13.382 -9.258 2.370 1.00 0.00 O ATOM 755 CB HIS A 50 -13.636 -7.236 0.348 1.00 0.00 C ATOM 756 CG HIS A 50 -13.514 -6.071 -0.610 1.00 0.00 C ATOM 757 ND1 HIS A 50 -12.875 -6.082 -1.820 1.00 0.00 N flip ATOM 758 CD2 HIS A 50 -13.940 -4.783 -0.381 1.00 0.00 C flip ATOM 759 CE1 HIS A 50 -12.867 -4.766 -2.306 1.00 0.00 C flip ATOM 760 NE2 HIS A 50 -13.569 -4.030 -1.425 1.00 0.00 N flip ATOM 0 H HIS A 50 -11.469 -5.499 1.502 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.491 -6.233 2.200 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -13.233 -8.132 -0.124 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.690 -7.427 0.548 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -14.480 -4.439 0.489 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -12.391 -4.413 -3.209 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -13.787 -3.040 -1.536 1.00 0.00 H new ATOM 768 N GLY A 51 -12.282 -7.973 3.848 1.00 0.00 N ATOM 769 CA GLY A 51 -12.518 -8.773 5.054 1.00 0.00 C ATOM 770 C GLY A 51 -11.837 -10.144 5.091 1.00 0.00 C ATOM 771 O GLY A 51 -12.151 -10.946 5.976 1.00 0.00 O ATOM 0 H GLY A 51 -11.604 -7.225 3.995 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.184 -8.199 5.918 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -13.592 -8.919 5.165 1.00 0.00 H new ATOM 775 N GLY A 52 -10.935 -10.432 4.156 1.00 0.00 N ATOM 776 CA GLY A 52 -10.264 -11.719 4.023 1.00 0.00 C ATOM 777 C GLY A 52 -9.078 -11.853 4.959 1.00 0.00 C ATOM 778 O GLY A 52 -9.142 -12.577 5.955 1.00 0.00 O ATOM 0 H GLY A 52 -10.644 -9.756 3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.976 -12.519 4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -9.927 -11.845 2.994 1.00 0.00 H new ATOM 782 N ARG A 53 -8.007 -11.131 4.626 1.00 0.00 N ATOM 783 CA ARG A 53 -6.602 -11.540 4.723 1.00 0.00 C ATOM 784 C ARG A 53 -6.323 -12.769 3.860 1.00 0.00 C ATOM 785 O ARG A 53 -7.212 -13.573 3.562 1.00 0.00 O ATOM 786 CB ARG A 53 -6.106 -11.720 6.174 1.00 0.00 C ATOM 787 CG ARG A 53 -5.966 -10.373 6.877 1.00 0.00 C ATOM 788 CD ARG A 53 -5.710 -10.434 8.381 1.00 0.00 C ATOM 789 NE ARG A 53 -6.154 -9.169 8.983 1.00 0.00 N ATOM 790 CZ ARG A 53 -6.096 -8.792 10.256 1.00 0.00 C ATOM 791 NH1 ARG A 53 -5.409 -9.489 11.150 1.00 0.00 N ATOM 792 NH2 ARG A 53 -6.770 -7.721 10.638 1.00 0.00 N ATOM 0 H ARG A 53 -8.102 -10.185 4.258 1.00 0.00 H new ATOM 0 HA ARG A 53 -6.016 -10.711 4.325 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.804 -12.350 6.725 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.145 -12.234 6.172 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.149 -9.824 6.410 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.876 -9.798 6.705 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -6.248 -11.273 8.823 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.650 -10.596 8.578 1.00 0.00 H new ATOM 0 HE ARG A 53 -6.560 -8.491 8.339 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -4.911 -10.333 10.866 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -5.378 -9.181 12.122 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.324 -7.198 9.959 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -6.737 -7.418 11.611 1.00 0.00 H new ATOM 806 N GLY A 54 -5.078 -12.871 3.414 1.00 0.00 N ATOM 807 CA GLY A 54 -4.534 -13.959 2.632 1.00 0.00 C ATOM 808 C GLY A 54 -3.252 -13.503 1.952 1.00 0.00 C ATOM 809 O GLY A 54 -2.831 -12.351 2.095 1.00 0.00 O ATOM 0 H GLY A 54 -4.383 -12.149 3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.333 -14.817 3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.259 -14.282 1.885 1.00 0.00 H new ATOM 813 N TRP A 55 -2.627 -14.412 1.211 1.00 0.00 N ATOM 814 CA TRP A 55 -1.381 -14.216 0.485 1.00 0.00 C ATOM 815 C TRP A 55 -1.633 -14.106 -1.013 1.00 0.00 C ATOM 816 O TRP A 55 -2.589 -14.703 -1.517 1.00 0.00 O ATOM 817 CB TRP A 55 -0.456 -15.401 0.768 1.00 0.00 C ATOM 818 CG TRP A 55 0.159 -15.376 2.118 1.00 0.00 C ATOM 819 CD1 TRP A 55 -0.307 -15.971 3.236 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.352 -14.648 2.504 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.530 -15.657 4.294 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.564 -14.834 3.897 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.275 -13.840 1.813 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.639 -14.230 4.566 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.310 -13.201 2.474 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.514 -13.386 3.855 1.00 0.00 C ATOM 0 H TRP A 55 -2.998 -15.355 1.096 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.918 -13.287 0.818 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.022 -16.326 0.655 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.336 -15.418 0.019 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -1.189 -16.591 3.296 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.398 -15.993 5.248 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.173 -13.716 0.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 2.795 -14.411 5.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 3.972 -12.550 1.922 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.328 -12.889 4.361 1.00 0.00 H new ATOM 837 N PHE A 56 -0.750 -13.419 -1.745 1.00 0.00 N ATOM 838 CA PHE A 56 -0.880 -13.331 -3.210 1.00 0.00 C ATOM 839 C PHE A 56 0.455 -12.982 -3.866 1.00 0.00 C ATOM 840 O PHE A 56 1.194 -12.188 -3.288 1.00 0.00 O ATOM 841 CB PHE A 56 -1.938 -12.276 -3.584 1.00 0.00 C ATOM 842 CG PHE A 56 -1.683 -10.888 -3.028 1.00 0.00 C ATOM 843 CD1 PHE A 56 -2.184 -10.544 -1.761 1.00 0.00 C ATOM 844 CD2 PHE A 56 -0.932 -9.950 -3.760 1.00 0.00 C ATOM 845 CE1 PHE A 56 -1.952 -9.264 -1.235 1.00 0.00 C ATOM 846 CE2 PHE A 56 -0.677 -8.677 -3.220 1.00 0.00 C ATOM 847 CZ PHE A 56 -1.197 -8.328 -1.962 1.00 0.00 C ATOM 0 H PHE A 56 0.052 -12.921 -1.358 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.195 -14.307 -3.578 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -1.996 -12.211 -4.670 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.911 -12.619 -3.233 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.749 -11.267 -1.191 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.551 -10.208 -4.737 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.355 -8.998 -0.269 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.081 -7.966 -3.773 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.017 -7.344 -1.555 1.00 0.00 H new ATOM 857 N PRO A 57 0.797 -13.494 -5.065 1.00 0.00 N ATOM 858 CA PRO A 57 1.974 -13.031 -5.787 1.00 0.00 C ATOM 859 C PRO A 57 1.794 -11.561 -6.146 1.00 0.00 C ATOM 860 O PRO A 57 0.859 -11.197 -6.866 1.00 0.00 O ATOM 861 CB PRO A 57 2.113 -13.887 -7.049 1.00 0.00 C ATOM 862 CG PRO A 57 1.092 -15.000 -6.870 1.00 0.00 C ATOM 863 CD PRO A 57 0.065 -14.446 -5.881 1.00 0.00 C ATOM 0 HA PRO A 57 2.874 -13.125 -5.179 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.911 -13.304 -7.948 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.122 -14.287 -7.148 1.00 0.00 H new ATOM 0 HG2 PRO A 57 0.624 -15.261 -7.819 1.00 0.00 H new ATOM 0 HG3 PRO A 57 1.560 -15.906 -6.485 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -0.763 -13.964 -6.401 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.362 -15.241 -5.270 1.00 0.00 H new ATOM 871 N LYS A 58 2.718 -10.709 -5.708 1.00 0.00 N ATOM 872 CA LYS A 58 2.669 -9.275 -5.970 1.00 0.00 C ATOM 873 C LYS A 58 2.669 -8.941 -7.469 1.00 0.00 C ATOM 874 O LYS A 58 2.415 -7.799 -7.838 1.00 0.00 O ATOM 875 CB LYS A 58 3.852 -8.597 -5.260 1.00 0.00 C ATOM 876 CG LYS A 58 5.122 -8.751 -6.105 1.00 0.00 C ATOM 877 CD LYS A 58 6.407 -8.276 -5.436 1.00 0.00 C ATOM 878 CE LYS A 58 7.572 -8.725 -6.297 1.00 0.00 C ATOM 879 NZ LYS A 58 8.797 -7.947 -6.057 1.00 0.00 N ATOM 0 H LYS A 58 3.527 -10.998 -5.158 1.00 0.00 H new ATOM 0 HA LYS A 58 1.726 -8.894 -5.577 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.636 -7.541 -5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.002 -9.043 -4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.237 -9.802 -6.372 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.990 -8.199 -7.035 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.405 -7.191 -5.332 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.491 -8.692 -4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.774 -9.779 -6.105 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.294 -8.640 -7.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.558 -8.299 -6.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.618 -6.944 -6.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.083 -8.047 -5.062 1.00 0.00 H new ATOM 893 N SER A 59 3.018 -9.886 -8.345 1.00 0.00 N ATOM 894 CA SER A 59 3.078 -9.654 -9.778 1.00 0.00 C ATOM 895 C SER A 59 1.694 -9.256 -10.316 1.00 0.00 C ATOM 896 O SER A 59 1.615 -8.502 -11.290 1.00 0.00 O ATOM 897 CB SER A 59 3.663 -10.921 -10.412 1.00 0.00 C ATOM 898 OG SER A 59 3.643 -10.883 -11.821 1.00 0.00 O ATOM 0 H SER A 59 3.267 -10.837 -8.072 1.00 0.00 H new ATOM 0 HA SER A 59 3.724 -8.815 -10.035 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.690 -11.052 -10.071 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.099 -11.788 -10.068 1.00 0.00 H new ATOM 0 HG SER A 59 4.027 -11.712 -12.176 1.00 0.00 H new ATOM 904 N TYR A 60 0.622 -9.703 -9.653 1.00 0.00 N ATOM 905 CA TYR A 60 -0.762 -9.405 -9.991 1.00 0.00 C ATOM 906 C TYR A 60 -1.156 -7.972 -9.599 1.00 0.00 C ATOM 907 O TYR A 60 -2.277 -7.562 -9.892 1.00 0.00 O ATOM 908 CB TYR A 60 -1.680 -10.406 -9.264 1.00 0.00 C ATOM 909 CG TYR A 60 -1.653 -11.837 -9.780 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.478 -12.608 -9.707 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.815 -12.409 -10.334 1.00 0.00 C ATOM 912 CE1 TYR A 60 -0.430 -13.900 -10.248 1.00 0.00 C ATOM 913 CE2 TYR A 60 -2.786 -13.715 -10.852 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.585 -14.457 -10.841 1.00 0.00 C ATOM 915 OH TYR A 60 -1.567 -15.727 -11.327 1.00 0.00 O ATOM 0 H TYR A 60 0.705 -10.306 -8.834 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.873 -9.493 -11.072 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.408 -10.417 -8.209 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.704 -10.039 -9.325 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.399 -12.198 -9.228 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.733 -11.841 -10.361 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.488 -14.468 -10.212 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.685 -14.152 -11.260 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.447 -15.948 -11.698 1.00 0.00 H new ATOM 925 N VAL A 61 -0.290 -7.217 -8.917 1.00 0.00 N ATOM 926 CA VAL A 61 -0.614 -5.917 -8.342 1.00 0.00 C ATOM 927 C VAL A 61 0.492 -4.912 -8.688 1.00 0.00 C ATOM 928 O VAL A 61 1.525 -5.275 -9.263 1.00 0.00 O ATOM 929 CB VAL A 61 -0.864 -6.049 -6.814 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.755 -7.247 -6.428 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.421 -6.145 -5.964 1.00 0.00 C ATOM 0 H VAL A 61 0.675 -7.502 -8.748 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.540 -5.536 -8.772 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.379 -5.115 -6.588 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.883 -7.271 -5.346 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.729 -7.145 -6.906 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.284 -8.172 -6.759 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.155 -6.234 -4.911 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.994 -7.020 -6.269 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.022 -5.248 -6.111 1.00 0.00 H new ATOM 941 N LYS A 62 0.325 -3.654 -8.280 1.00 0.00 N ATOM 942 CA LYS A 62 1.412 -2.678 -8.184 1.00 0.00 C ATOM 943 C LYS A 62 1.277 -1.927 -6.869 1.00 0.00 C ATOM 944 O LYS A 62 0.156 -1.673 -6.430 1.00 0.00 O ATOM 945 CB LYS A 62 1.382 -1.710 -9.378 1.00 0.00 C ATOM 946 CG LYS A 62 0.051 -0.944 -9.519 1.00 0.00 C ATOM 947 CD LYS A 62 0.122 0.147 -10.590 1.00 0.00 C ATOM 948 CE LYS A 62 0.924 1.343 -10.064 1.00 0.00 C ATOM 949 NZ LYS A 62 2.145 1.609 -10.850 1.00 0.00 N ATOM 0 H LYS A 62 -0.582 -3.278 -8.003 1.00 0.00 H new ATOM 0 HA LYS A 62 2.372 -3.194 -8.210 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.195 -0.992 -9.273 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.568 -2.271 -10.294 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -0.745 -1.645 -9.770 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.210 -0.494 -8.561 1.00 0.00 H new ATOM 0 HD2 LYS A 62 0.590 -0.247 -11.492 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -0.884 0.465 -10.865 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.291 2.231 -10.074 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.200 1.160 -9.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.645 2.427 -10.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.766 0.775 -10.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 1.885 1.812 -11.836 1.00 0.00 H new ATOM 963 N ILE A 63 2.392 -1.536 -6.250 1.00 0.00 N ATOM 964 CA ILE A 63 2.362 -0.556 -5.167 1.00 0.00 C ATOM 965 C ILE A 63 1.857 0.756 -5.750 1.00 0.00 C ATOM 966 O ILE A 63 2.183 1.105 -6.892 1.00 0.00 O ATOM 967 CB ILE A 63 3.768 -0.399 -4.540 1.00 0.00 C ATOM 968 CG1 ILE A 63 4.036 -1.601 -3.619 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.032 0.970 -3.875 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.224 -1.445 -2.654 1.00 0.00 C ATOM 0 H ILE A 63 3.323 -1.882 -6.480 1.00 0.00 H new ATOM 0 HA ILE A 63 1.697 -0.882 -4.367 1.00 0.00 H new ATOM 0 HB ILE A 63 4.498 -0.403 -5.349 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.138 -1.795 -3.033 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.208 -2.481 -4.239 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.041 0.986 -3.464 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.930 1.761 -4.618 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.311 1.130 -3.073 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.324 -2.348 -2.052 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.139 -1.286 -3.225 1.00 0.00 H new ATOM 0 HD13 ILE A 63 5.052 -0.590 -2.000 1.00 0.00 H new ATOM 982 N ILE A 64 1.139 1.484 -4.908 1.00 0.00 N ATOM 983 CA ILE A 64 0.555 2.784 -5.156 1.00 0.00 C ATOM 984 C ILE A 64 1.321 3.779 -4.272 1.00 0.00 C ATOM 985 O ILE A 64 1.814 3.372 -3.213 1.00 0.00 O ATOM 986 CB ILE A 64 -0.948 2.767 -4.776 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.659 1.401 -4.824 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.739 3.727 -5.670 1.00 0.00 C ATOM 989 CD1 ILE A 64 -2.876 1.414 -3.905 1.00 0.00 C ATOM 0 H ILE A 64 0.937 1.152 -3.965 1.00 0.00 H new ATOM 0 HA ILE A 64 0.626 3.061 -6.208 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.938 3.070 -3.729 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.967 1.178 -5.846 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -0.971 0.613 -4.519 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.792 3.702 -5.389 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -1.355 4.739 -5.546 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.634 3.424 -6.712 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -3.373 0.445 -3.945 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.558 1.617 -2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.569 2.190 -4.230 1.00 0.00 H new ATOM 1001 N PRO A 65 1.452 5.059 -4.664 1.00 0.00 N ATOM 1002 CA PRO A 65 2.007 6.093 -3.808 1.00 0.00 C ATOM 1003 C PRO A 65 0.971 6.456 -2.734 1.00 0.00 C ATOM 1004 O PRO A 65 0.798 5.694 -1.783 1.00 0.00 O ATOM 1005 CB PRO A 65 2.428 7.223 -4.752 1.00 0.00 C ATOM 1006 CG PRO A 65 1.609 7.010 -6.026 1.00 0.00 C ATOM 1007 CD PRO A 65 0.999 5.617 -5.924 1.00 0.00 C ATOM 0 HA PRO A 65 2.888 5.797 -3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.225 8.199 -4.312 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.497 7.184 -4.960 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.831 7.768 -6.118 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.240 7.093 -6.911 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.089 5.667 -5.957 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.315 4.993 -6.760 1.00 0.00 H new