USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=9 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 Set 1.1: A 18 SER OG : rot -104:sc= 1.69 USER MOD Set 1.2: A 30 SER OG : rot 180:sc= 1.08 USER MOD Set 2.1: A 12 LYS NZ :NH3+ -167:sc= 1.01 (180deg=0) USER MOD Set 2.2: A 36 THR OG1 : rot 180:sc= 0.865 USER MOD Single : A 10 ASN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 14 GLN : amide:sc= 0.798 K(o=0.8,f=-0.39) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc=-0.00635 K(o=-0.0063,f=-2.6!) USER MOD Single : A 26 HIS : no HD1:sc= -1.85 X(o=-1.8,f=-1.9) USER MOD Single : A 28 ASN : amide:sc= 0.86 K(o=0.86,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.03 X(o=-1,f=-1.1) USER MOD Single : A 40 GLN : amide:sc= 1.6 K(o=1.6,f=-0.038) USER MOD Single : A 41 GLN : amide:sc=-0.00714 X(o=-0.0071,f=-0.21) USER MOD Single : A 43 ASN : amide:sc= -0.253 K(o=-0.25,f=-1.1) USER MOD Single : A 50 HIS : no HE2:sc= -0.169 K(o=-0.17,f=-1.8!) 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 0.031 1.301 6.910 1.00 0.00 N ATOM 98 CA ASN A 10 0.610 0.216 6.095 1.00 0.00 C ATOM 99 C ASN A 10 0.665 0.557 4.599 1.00 0.00 C ATOM 100 O ASN A 10 0.036 1.505 4.128 1.00 0.00 O ATOM 101 CB ASN A 10 -0.095 -1.146 6.312 1.00 0.00 C ATOM 102 CG ASN A 10 0.457 -1.948 7.473 1.00 0.00 C ATOM 103 OD1 ASN A 10 0.167 -1.679 8.639 1.00 0.00 O ATOM 104 ND2 ASN A 10 1.232 -2.972 7.177 1.00 0.00 N ATOM 0 HA ASN A 10 1.635 0.117 6.451 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.158 -0.971 6.478 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.008 -1.738 5.401 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.605 -3.561 7.921 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.459 -3.175 6.204 1.00 0.00 H new ATOM 111 N LEU A 11 1.396 -0.256 3.829 1.00 0.00 N ATOM 112 CA LEU A 11 1.430 -0.222 2.379 1.00 0.00 C ATOM 113 C LEU A 11 0.050 -0.609 1.816 1.00 0.00 C ATOM 114 O LEU A 11 -0.664 -1.405 2.421 1.00 0.00 O ATOM 115 CB LEU A 11 2.615 -1.106 1.942 1.00 0.00 C ATOM 116 CG LEU A 11 2.668 -1.405 0.465 1.00 0.00 C ATOM 117 CD1 LEU A 11 2.872 -0.125 -0.349 1.00 0.00 C ATOM 118 CD2 LEU A 11 3.812 -2.402 0.249 1.00 0.00 C ATOM 0 H LEU A 11 1.999 -0.979 4.221 1.00 0.00 H new ATOM 0 HA LEU A 11 1.607 0.772 1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.544 -0.615 2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.568 -2.048 2.488 1.00 0.00 H new ATOM 0 HG LEU A 11 1.726 -1.833 0.123 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.906 -0.370 -1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.046 0.561 -0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.809 0.347 -0.055 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.886 -2.647 -0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.749 -1.959 0.585 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.615 -3.310 0.818 1.00 0.00 H new ATOM 130 N LYS A 12 -0.337 -0.099 0.641 1.00 0.00 N ATOM 131 CA LYS A 12 -1.427 -0.620 -0.191 1.00 0.00 C ATOM 132 C LYS A 12 -0.883 -0.935 -1.573 1.00 0.00 C ATOM 133 O LYS A 12 0.079 -0.302 -2.021 1.00 0.00 O ATOM 134 CB LYS A 12 -2.604 0.365 -0.299 1.00 0.00 C ATOM 135 CG LYS A 12 -3.303 0.554 1.053 1.00 0.00 C ATOM 136 CD LYS A 12 -4.815 0.758 0.929 1.00 0.00 C ATOM 137 CE LYS A 12 -5.482 1.324 2.193 1.00 0.00 C ATOM 138 NZ LYS A 12 -5.331 0.478 3.395 1.00 0.00 N ATOM 0 H LYS A 12 0.116 0.717 0.229 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.812 -1.523 0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.243 1.328 -0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.321 -0.002 -1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.111 -0.318 1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.868 1.414 1.562 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.012 1.432 0.095 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.280 -0.197 0.683 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.062 2.308 2.401 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.544 1.467 1.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.982 0.808 4.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.552 -0.509 3.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.352 0.539 3.742 1.00 0.00 H new ATOM 152 N ALA A 13 -1.479 -1.899 -2.267 1.00 0.00 N ATOM 153 CA ALA A 13 -1.264 -2.139 -3.686 1.00 0.00 C ATOM 154 C ALA A 13 -2.630 -2.235 -4.344 1.00 0.00 C ATOM 155 O ALA A 13 -3.570 -2.769 -3.752 1.00 0.00 O ATOM 156 CB ALA A 13 -0.400 -3.378 -3.978 1.00 0.00 C ATOM 0 H ALA A 13 -2.141 -2.550 -1.846 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.692 -1.309 -4.101 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.282 -3.494 -5.055 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.580 -3.255 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.885 -4.264 -3.568 1.00 0.00 H new ATOM 162 N GLN A 14 -2.742 -1.716 -5.564 1.00 0.00 N ATOM 163 CA GLN A 14 -3.908 -1.919 -6.390 1.00 0.00 C ATOM 164 C GLN A 14 -3.667 -3.157 -7.261 1.00 0.00 C ATOM 165 O GLN A 14 -2.612 -3.286 -7.893 1.00 0.00 O ATOM 166 CB GLN A 14 -4.135 -0.640 -7.199 1.00 0.00 C ATOM 167 CG GLN A 14 -5.534 -0.651 -7.820 1.00 0.00 C ATOM 168 CD GLN A 14 -5.898 0.663 -8.506 1.00 0.00 C ATOM 169 OE1 GLN A 14 -5.039 1.458 -8.886 1.00 0.00 O ATOM 170 NE2 GLN A 14 -7.179 0.920 -8.713 1.00 0.00 N ATOM 0 H GLN A 14 -2.020 -1.143 -6.000 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.812 -2.106 -5.810 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.022 0.232 -6.555 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.382 -0.558 -7.982 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.596 -1.462 -8.546 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -6.268 -0.863 -7.042 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.889 0.260 -8.397 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.457 1.779 -9.189 1.00 0.00 H new ATOM 179 N ALA A 15 -4.630 -4.076 -7.269 1.00 0.00 N ATOM 180 CA ALA A 15 -4.639 -5.260 -8.108 1.00 0.00 C ATOM 181 C ALA A 15 -4.781 -4.894 -9.582 1.00 0.00 C ATOM 182 O ALA A 15 -5.663 -4.117 -9.953 1.00 0.00 O ATOM 183 CB ALA A 15 -5.768 -6.180 -7.631 1.00 0.00 C ATOM 0 H ALA A 15 -5.452 -4.009 -6.668 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.688 -5.786 -8.019 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.792 -7.077 -8.249 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.595 -6.460 -6.592 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.721 -5.658 -7.712 1.00 0.00 H new ATOM 189 N LEU A 16 -3.924 -5.469 -10.433 1.00 0.00 N ATOM 190 CA LEU A 16 -3.890 -5.181 -11.865 1.00 0.00 C ATOM 191 C LEU A 16 -4.749 -6.169 -12.658 1.00 0.00 C ATOM 192 O LEU A 16 -4.942 -5.943 -13.855 1.00 0.00 O ATOM 193 CB LEU A 16 -2.451 -5.187 -12.425 1.00 0.00 C ATOM 194 CG LEU A 16 -1.468 -4.279 -11.658 1.00 0.00 C ATOM 195 CD1 LEU A 16 -0.017 -4.527 -12.075 1.00 0.00 C ATOM 196 CD2 LEU A 16 -1.849 -2.813 -11.868 1.00 0.00 C ATOM 0 H LEU A 16 -3.228 -6.155 -10.140 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.301 -4.179 -11.983 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.072 -6.209 -12.409 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.478 -4.873 -13.469 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.540 -4.522 -10.598 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.642 -3.867 -11.511 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.248 -5.565 -11.871 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.095 -4.327 -13.141 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.152 -2.175 -11.325 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.806 -2.575 -12.931 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.860 -2.643 -11.498 1.00 0.00 H new ATOM 208 N CYS A 17 -5.249 -7.242 -12.034 1.00 0.00 N ATOM 209 CA CYS A 17 -6.099 -8.276 -12.623 1.00 0.00 C ATOM 210 C CYS A 17 -6.960 -8.913 -11.528 1.00 0.00 C ATOM 211 O CYS A 17 -6.602 -8.825 -10.357 1.00 0.00 O ATOM 212 CB CYS A 17 -5.209 -9.328 -13.303 1.00 0.00 C ATOM 213 SG CYS A 17 -5.482 -9.235 -15.090 1.00 0.00 S ATOM 0 H CYS A 17 -5.059 -7.419 -11.048 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.762 -7.840 -13.371 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.160 -9.146 -13.069 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.450 -10.325 -12.934 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.737 -10.116 -15.689 1.00 0.00 H new ATOM 219 N SER A 18 -8.060 -9.575 -11.891 1.00 0.00 N ATOM 220 CA SER A 18 -8.804 -10.430 -10.968 1.00 0.00 C ATOM 221 C SER A 18 -8.044 -11.751 -10.769 1.00 0.00 C ATOM 222 O SER A 18 -7.263 -12.133 -11.645 1.00 0.00 O ATOM 223 CB SER A 18 -10.203 -10.697 -11.541 1.00 0.00 C ATOM 224 OG SER A 18 -10.925 -9.492 -11.744 1.00 0.00 O ATOM 0 H SER A 18 -8.458 -9.533 -12.829 1.00 0.00 H new ATOM 0 HA SER A 18 -8.906 -9.935 -10.002 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.113 -11.231 -12.487 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.758 -11.344 -10.861 1.00 0.00 H new ATOM 0 HG SER A 18 -11.593 -9.387 -11.035 1.00 0.00 H new ATOM 230 N TRP A 19 -8.276 -12.466 -9.667 1.00 0.00 N ATOM 231 CA TRP A 19 -7.725 -13.799 -9.405 1.00 0.00 C ATOM 232 C TRP A 19 -8.661 -14.517 -8.410 1.00 0.00 C ATOM 233 O TRP A 19 -9.739 -13.994 -8.123 1.00 0.00 O ATOM 234 CB TRP A 19 -6.265 -13.647 -8.939 1.00 0.00 C ATOM 235 CG TRP A 19 -5.492 -14.900 -8.664 1.00 0.00 C ATOM 236 CD1 TRP A 19 -5.465 -16.011 -9.433 1.00 0.00 C ATOM 237 CD2 TRP A 19 -4.697 -15.211 -7.484 1.00 0.00 C ATOM 238 NE1 TRP A 19 -4.752 -16.999 -8.782 1.00 0.00 N ATOM 239 CE2 TRP A 19 -4.337 -16.585 -7.535 1.00 0.00 C ATOM 240 CE3 TRP A 19 -4.323 -14.489 -6.333 1.00 0.00 C ATOM 241 CZ2 TRP A 19 -3.713 -17.230 -6.457 1.00 0.00 C ATOM 242 CZ3 TRP A 19 -3.792 -15.147 -5.210 1.00 0.00 C ATOM 243 CH2 TRP A 19 -3.492 -16.517 -5.270 1.00 0.00 C ATOM 0 H TRP A 19 -8.869 -12.125 -8.910 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.685 -14.427 -10.295 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.727 -13.080 -9.699 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.263 -13.045 -8.031 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -5.928 -16.111 -10.404 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -4.557 -17.920 -9.175 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -4.446 -13.416 -6.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -3.407 -18.262 -6.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -3.614 -14.597 -4.298 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -3.091 -17.021 -4.403 1.00 0.00 H new ATOM 254 N THR A 20 -8.334 -15.719 -7.923 1.00 0.00 N ATOM 255 CA THR A 20 -9.081 -16.382 -6.849 1.00 0.00 C ATOM 256 C THR A 20 -8.111 -16.928 -5.803 1.00 0.00 C ATOM 257 O THR A 20 -6.927 -17.118 -6.088 1.00 0.00 O ATOM 258 CB THR A 20 -9.993 -17.498 -7.400 1.00 0.00 C ATOM 259 OG1 THR A 20 -9.383 -18.210 -8.465 1.00 0.00 O ATOM 260 CG2 THR A 20 -11.336 -16.940 -7.872 1.00 0.00 C ATOM 0 H THR A 20 -7.540 -16.261 -8.264 1.00 0.00 H new ATOM 0 HA THR A 20 -9.729 -15.645 -6.375 1.00 0.00 H new ATOM 0 HB THR A 20 -10.161 -18.188 -6.573 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.993 -18.908 -8.783 1.00 0.00 H new ATOM 0 HG21 THR A 20 -11.954 -17.753 -8.254 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.845 -16.460 -7.036 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.169 -16.209 -8.663 1.00 0.00 H new ATOM 268 N ALA A 21 -8.604 -17.191 -4.590 1.00 0.00 N ATOM 269 CA ALA A 21 -7.823 -17.875 -3.578 1.00 0.00 C ATOM 270 C ALA A 21 -7.678 -19.352 -3.997 1.00 0.00 C ATOM 271 O ALA A 21 -8.485 -19.883 -4.770 1.00 0.00 O ATOM 272 CB ALA A 21 -8.493 -17.674 -2.207 1.00 0.00 C ATOM 0 H ALA A 21 -9.546 -16.936 -4.292 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.816 -17.468 -3.488 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.912 -18.185 -1.440 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.540 -16.609 -1.978 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.502 -18.085 -2.232 1.00 0.00 H new ATOM 278 N LYS A 22 -6.617 -20.015 -3.518 1.00 0.00 N ATOM 279 CA LYS A 22 -6.255 -21.390 -3.908 1.00 0.00 C ATOM 280 C LYS A 22 -5.793 -22.246 -2.725 1.00 0.00 C ATOM 281 O LYS A 22 -5.735 -23.473 -2.851 1.00 0.00 O ATOM 282 CB LYS A 22 -5.142 -21.400 -4.979 1.00 0.00 C ATOM 283 CG LYS A 22 -5.333 -20.536 -6.236 1.00 0.00 C ATOM 284 CD LYS A 22 -5.935 -21.277 -7.424 1.00 0.00 C ATOM 285 CE LYS A 22 -7.372 -21.730 -7.170 1.00 0.00 C ATOM 286 NZ LYS A 22 -7.808 -22.697 -8.193 1.00 0.00 N ATOM 0 H LYS A 22 -5.975 -19.608 -2.838 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.170 -21.823 -4.313 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.215 -21.087 -4.498 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.001 -22.431 -5.303 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.975 -19.691 -5.987 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.367 -20.126 -6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.912 -20.629 -8.300 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.320 -22.147 -7.654 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.445 -22.183 -6.181 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.036 -20.866 -7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.787 -22.990 -7.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.759 -22.254 -9.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.186 -23.530 -8.170 1.00 0.00 H new ATOM 300 N LYS A 23 -5.474 -21.610 -1.597 1.00 0.00 N ATOM 301 CA LYS A 23 -5.362 -22.206 -0.279 1.00 0.00 C ATOM 302 C LYS A 23 -6.297 -21.404 0.615 1.00 0.00 C ATOM 303 O LYS A 23 -6.617 -20.256 0.284 1.00 0.00 O ATOM 304 CB LYS A 23 -3.930 -22.103 0.272 1.00 0.00 C ATOM 305 CG LYS A 23 -2.865 -22.985 -0.393 1.00 0.00 C ATOM 306 CD LYS A 23 -2.822 -24.406 0.186 1.00 0.00 C ATOM 307 CE LYS A 23 -1.554 -25.101 -0.317 1.00 0.00 C ATOM 308 NZ LYS A 23 -1.290 -26.383 0.366 1.00 0.00 N ATOM 0 H LYS A 23 -5.277 -20.609 -1.586 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.615 -23.266 -0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.609 -21.064 0.191 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.957 -22.346 1.334 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.062 -23.040 -1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.887 -22.519 -0.273 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.827 -24.371 1.275 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.706 -24.966 -0.119 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.644 -25.278 -1.389 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.701 -24.437 -0.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.420 -26.807 -0.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.175 -26.216 1.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.088 -27.031 0.209 1.00 0.00 H new ATOM 322 N ASP A 24 -6.614 -21.944 1.785 1.00 0.00 N ATOM 323 CA ASP A 24 -7.415 -21.317 2.843 1.00 0.00 C ATOM 324 C ASP A 24 -6.695 -20.115 3.498 1.00 0.00 C ATOM 325 O ASP A 24 -7.266 -19.403 4.323 1.00 0.00 O ATOM 326 CB ASP A 24 -7.778 -22.432 3.837 1.00 0.00 C ATOM 327 CG ASP A 24 -8.748 -22.082 4.971 1.00 0.00 C ATOM 328 OD1 ASP A 24 -9.449 -21.040 4.938 1.00 0.00 O ATOM 329 OD2 ASP A 24 -8.795 -22.863 5.938 1.00 0.00 O ATOM 0 H ASP A 24 -6.305 -22.882 2.041 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.324 -20.877 2.433 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.206 -23.260 3.272 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.854 -22.796 4.286 1.00 0.00 H new ATOM 334 N ASN A 25 -5.444 -19.834 3.104 1.00 0.00 N ATOM 335 CA ASN A 25 -4.704 -18.622 3.466 1.00 0.00 C ATOM 336 C ASN A 25 -4.342 -17.758 2.255 1.00 0.00 C ATOM 337 O ASN A 25 -3.527 -16.850 2.411 1.00 0.00 O ATOM 338 CB ASN A 25 -3.434 -18.947 4.271 1.00 0.00 C ATOM 339 CG ASN A 25 -2.308 -19.535 3.435 1.00 0.00 C ATOM 340 OD1 ASN A 25 -2.541 -20.306 2.508 1.00 0.00 O ATOM 341 ND2 ASN A 25 -1.067 -19.251 3.779 1.00 0.00 N ATOM 0 H ASN A 25 -4.906 -20.463 2.508 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.383 -18.044 4.093 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.078 -18.036 4.753 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.689 -19.649 5.065 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.288 -19.673 3.273 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.886 -18.609 4.551 1.00 0.00 H new ATOM 348 N HIS A 26 -4.880 -18.008 1.055 1.00 0.00 N ATOM 349 CA HIS A 26 -4.719 -17.071 -0.061 1.00 0.00 C ATOM 350 C HIS A 26 -5.817 -16.006 0.004 1.00 0.00 C ATOM 351 O HIS A 26 -6.842 -16.181 0.662 1.00 0.00 O ATOM 352 CB HIS A 26 -4.792 -17.789 -1.413 1.00 0.00 C ATOM 353 CG HIS A 26 -3.608 -18.650 -1.773 1.00 0.00 C ATOM 354 ND1 HIS A 26 -3.446 -19.245 -3.002 1.00 0.00 N ATOM 355 CD2 HIS A 26 -2.552 -19.030 -0.984 1.00 0.00 C ATOM 356 CE1 HIS A 26 -2.370 -20.041 -2.930 1.00 0.00 C ATOM 357 NE2 HIS A 26 -1.780 -19.929 -1.730 1.00 0.00 N ATOM 0 H HIS A 26 -5.424 -18.842 0.834 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.736 -16.608 0.027 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.685 -18.414 -1.422 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.920 -17.039 -2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.353 -18.698 0.024 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.026 -20.683 -3.727 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.933 -20.406 -1.421 1.00 0.00 H new ATOM 365 N LEU A 27 -5.607 -14.909 -0.718 1.00 0.00 N ATOM 366 CA LEU A 27 -6.528 -13.785 -0.851 1.00 0.00 C ATOM 367 C LEU A 27 -7.313 -13.944 -2.168 1.00 0.00 C ATOM 368 O LEU A 27 -6.818 -14.585 -3.099 1.00 0.00 O ATOM 369 CB LEU A 27 -5.640 -12.522 -0.813 1.00 0.00 C ATOM 370 CG LEU A 27 -6.295 -11.145 -0.620 1.00 0.00 C ATOM 371 CD1 LEU A 27 -7.057 -10.695 -1.866 1.00 0.00 C ATOM 372 CD2 LEU A 27 -7.153 -11.096 0.650 1.00 0.00 C ATOM 0 H LEU A 27 -4.748 -14.773 -1.252 1.00 0.00 H new ATOM 0 HA LEU A 27 -7.275 -13.725 -0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.916 -12.655 -0.009 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.078 -12.489 -1.746 1.00 0.00 H new ATOM 0 HG LEU A 27 -5.492 -10.422 -0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.504 -9.717 -1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.369 -10.630 -2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.842 -11.417 -2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.598 -10.106 0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.943 -11.844 0.585 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.529 -11.303 1.519 1.00 0.00 H new ATOM 384 N ASN A 28 -8.507 -13.348 -2.282 1.00 0.00 N ATOM 385 CA ASN A 28 -9.342 -13.291 -3.494 1.00 0.00 C ATOM 386 C ASN A 28 -9.768 -11.852 -3.785 1.00 0.00 C ATOM 387 O ASN A 28 -10.580 -11.314 -3.035 1.00 0.00 O ATOM 388 CB ASN A 28 -10.545 -14.258 -3.458 1.00 0.00 C ATOM 389 CG ASN A 28 -11.189 -14.462 -2.096 1.00 0.00 C ATOM 390 OD1 ASN A 28 -11.353 -15.597 -1.654 1.00 0.00 O ATOM 391 ND2 ASN A 28 -11.522 -13.403 -1.392 1.00 0.00 N ATOM 0 H ASN A 28 -8.940 -12.868 -1.493 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.723 -13.639 -4.321 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.305 -13.888 -4.147 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.219 -15.228 -3.834 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.924 -13.515 -0.461 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.378 -12.469 -1.776 1.00 0.00 H new ATOM 398 N PHE A 29 -9.250 -11.243 -4.859 1.00 0.00 N ATOM 399 CA PHE A 29 -9.568 -9.879 -5.309 1.00 0.00 C ATOM 400 C PHE A 29 -10.060 -9.869 -6.762 1.00 0.00 C ATOM 401 O PHE A 29 -9.957 -10.874 -7.480 1.00 0.00 O ATOM 402 CB PHE A 29 -8.334 -8.959 -5.177 1.00 0.00 C ATOM 403 CG PHE A 29 -7.056 -9.474 -5.834 1.00 0.00 C ATOM 404 CD1 PHE A 29 -6.988 -9.736 -7.218 1.00 0.00 C ATOM 405 CD2 PHE A 29 -5.925 -9.742 -5.043 1.00 0.00 C ATOM 406 CE1 PHE A 29 -5.863 -10.368 -7.770 1.00 0.00 C ATOM 407 CE2 PHE A 29 -4.787 -10.349 -5.595 1.00 0.00 C ATOM 408 CZ PHE A 29 -4.764 -10.684 -6.961 1.00 0.00 C ATOM 0 H PHE A 29 -8.570 -11.704 -5.464 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.367 -9.505 -4.669 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.578 -7.989 -5.609 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -8.136 -8.795 -4.118 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.808 -9.448 -7.858 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.932 -9.477 -3.996 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.845 -10.612 -8.822 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.930 -10.559 -4.972 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.904 -11.182 -7.384 1.00 0.00 H new ATOM 418 N SER A 30 -10.466 -8.689 -7.235 1.00 0.00 N ATOM 419 CA SER A 30 -10.702 -8.390 -8.629 1.00 0.00 C ATOM 420 C SER A 30 -9.767 -7.287 -9.156 1.00 0.00 C ATOM 421 O SER A 30 -9.024 -6.622 -8.432 1.00 0.00 O ATOM 422 CB SER A 30 -12.166 -8.012 -8.819 1.00 0.00 C ATOM 423 OG SER A 30 -12.749 -8.851 -9.807 1.00 0.00 O ATOM 0 H SER A 30 -10.643 -7.891 -6.625 1.00 0.00 H new ATOM 0 HA SER A 30 -10.479 -9.282 -9.215 1.00 0.00 H new ATOM 0 HB2 SER A 30 -12.704 -8.114 -7.877 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.247 -6.968 -9.120 1.00 0.00 H new ATOM 0 HG SER A 30 -13.691 -8.609 -9.928 1.00 0.00 H new ATOM 429 N LYS A 31 -9.808 -7.096 -10.476 1.00 0.00 N ATOM 430 CA LYS A 31 -9.101 -6.056 -11.208 1.00 0.00 C ATOM 431 C LYS A 31 -9.507 -4.687 -10.670 1.00 0.00 C ATOM 432 O LYS A 31 -10.690 -4.333 -10.713 1.00 0.00 O ATOM 433 CB LYS A 31 -9.419 -6.211 -12.698 1.00 0.00 C ATOM 434 CG LYS A 31 -8.428 -5.442 -13.558 1.00 0.00 C ATOM 435 CD LYS A 31 -8.727 -5.642 -15.046 1.00 0.00 C ATOM 436 CE LYS A 31 -7.523 -5.125 -15.825 1.00 0.00 C ATOM 437 NZ LYS A 31 -7.543 -5.547 -17.241 1.00 0.00 N ATOM 0 H LYS A 31 -10.363 -7.694 -11.088 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.023 -6.147 -11.076 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.396 -7.267 -12.969 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -10.429 -5.853 -12.895 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.474 -4.381 -13.313 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.414 -5.776 -13.338 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.902 -6.695 -15.264 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -9.630 -5.103 -15.332 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.501 -4.036 -15.774 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.608 -5.485 -15.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.704 -5.171 -17.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.537 -6.586 -17.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.402 -5.182 -17.700 1.00 0.00 H new ATOM 451 N HIS A 32 -8.501 -3.930 -10.235 1.00 0.00 N ATOM 452 CA HIS A 32 -8.503 -2.545 -9.784 1.00 0.00 C ATOM 453 C HIS A 32 -8.873 -2.397 -8.301 1.00 0.00 C ATOM 454 O HIS A 32 -8.871 -1.264 -7.800 1.00 0.00 O ATOM 455 CB HIS A 32 -9.352 -1.603 -10.658 1.00 0.00 C ATOM 456 CG HIS A 32 -9.316 -1.840 -12.149 1.00 0.00 C ATOM 457 ND1 HIS A 32 -10.356 -2.292 -12.939 1.00 0.00 N ATOM 458 CD2 HIS A 32 -8.235 -1.647 -12.961 1.00 0.00 C ATOM 459 CE1 HIS A 32 -9.902 -2.373 -14.199 1.00 0.00 C ATOM 460 NE2 HIS A 32 -8.621 -1.967 -14.264 1.00 0.00 N ATOM 0 H HIS A 32 -7.560 -4.320 -10.186 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.467 -2.227 -9.900 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.388 -1.675 -10.328 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.028 -0.580 -10.469 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.258 -1.308 -12.651 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -10.483 -2.716 -15.042 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.044 -1.905 -15.103 1.00 0.00 H new ATOM 468 N ASP A 33 -9.168 -3.494 -7.592 1.00 0.00 N ATOM 469 CA ASP A 33 -9.401 -3.449 -6.148 1.00 0.00 C ATOM 470 C ASP A 33 -8.112 -3.022 -5.440 1.00 0.00 C ATOM 471 O ASP A 33 -7.007 -3.190 -5.966 1.00 0.00 O ATOM 472 CB ASP A 33 -9.875 -4.813 -5.614 1.00 0.00 C ATOM 473 CG ASP A 33 -11.334 -5.125 -5.963 1.00 0.00 C ATOM 474 OD1 ASP A 33 -12.212 -4.233 -5.825 1.00 0.00 O ATOM 475 OD2 ASP A 33 -11.608 -6.275 -6.347 1.00 0.00 O ATOM 0 H ASP A 33 -9.251 -4.425 -7.999 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.189 -2.724 -5.946 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.236 -5.597 -6.020 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.755 -4.833 -4.531 1.00 0.00 H new ATOM 480 N ILE A 34 -8.246 -2.466 -4.238 1.00 0.00 N ATOM 481 CA ILE A 34 -7.151 -1.946 -3.430 1.00 0.00 C ATOM 482 C ILE A 34 -7.021 -2.866 -2.226 1.00 0.00 C ATOM 483 O ILE A 34 -8.010 -3.101 -1.526 1.00 0.00 O ATOM 484 CB ILE A 34 -7.450 -0.489 -3.020 1.00 0.00 C ATOM 485 CG1 ILE A 34 -7.519 0.453 -4.244 1.00 0.00 C ATOM 486 CG2 ILE A 34 -6.455 0.008 -1.955 1.00 0.00 C ATOM 487 CD1 ILE A 34 -6.180 1.054 -4.658 1.00 0.00 C ATOM 0 H ILE A 34 -9.154 -2.363 -3.786 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.210 -1.927 -3.980 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.440 -0.474 -2.565 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.931 -0.099 -5.088 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.214 1.264 -4.024 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.693 1.038 -1.687 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.525 -0.623 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.442 -0.039 -2.354 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.324 1.701 -5.524 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.772 1.638 -3.833 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.486 0.254 -4.914 1.00 0.00 H new ATOM 499 N ILE A 35 -5.813 -3.367 -1.976 1.00 0.00 N ATOM 500 CA ILE A 35 -5.541 -4.337 -0.930 1.00 0.00 C ATOM 501 C ILE A 35 -4.517 -3.708 0.009 1.00 0.00 C ATOM 502 O ILE A 35 -3.510 -3.153 -0.443 1.00 0.00 O ATOM 503 CB ILE A 35 -5.099 -5.674 -1.571 1.00 0.00 C ATOM 504 CG1 ILE A 35 -6.082 -6.170 -2.663 1.00 0.00 C ATOM 505 CG2 ILE A 35 -4.851 -6.767 -0.523 1.00 0.00 C ATOM 506 CD1 ILE A 35 -5.461 -6.178 -4.057 1.00 0.00 C ATOM 0 H ILE A 35 -4.984 -3.102 -2.508 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.421 -4.584 -0.337 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.150 -5.464 -2.063 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.417 -7.177 -2.414 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.966 -5.532 -2.667 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.543 -7.686 -1.022 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.066 -6.444 0.160 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.768 -6.948 0.038 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.195 -6.534 -4.780 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.150 -5.168 -4.323 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.594 -6.838 -4.065 1.00 0.00 H new ATOM 518 N THR A 36 -4.796 -3.773 1.306 1.00 0.00 N ATOM 519 CA THR A 36 -3.905 -3.371 2.377 1.00 0.00 C ATOM 520 C THR A 36 -2.790 -4.407 2.410 1.00 0.00 C ATOM 521 O THR A 36 -3.032 -5.569 2.714 1.00 0.00 O ATOM 522 CB THR A 36 -4.716 -3.323 3.681 1.00 0.00 C ATOM 523 OG1 THR A 36 -5.696 -2.309 3.540 1.00 0.00 O ATOM 524 CG2 THR A 36 -3.876 -3.023 4.923 1.00 0.00 C ATOM 0 H THR A 36 -5.690 -4.123 1.650 1.00 0.00 H new ATOM 0 HA THR A 36 -3.468 -2.383 2.236 1.00 0.00 H new ATOM 0 HB THR A 36 -5.149 -4.312 3.834 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.232 -2.256 4.359 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.520 -3.006 5.802 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.117 -3.796 5.044 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.392 -2.053 4.809 1.00 0.00 H new ATOM 532 N VAL A 37 -1.578 -4.014 2.035 1.00 0.00 N ATOM 533 CA VAL A 37 -0.407 -4.872 2.128 1.00 0.00 C ATOM 534 C VAL A 37 0.051 -4.870 3.572 1.00 0.00 C ATOM 535 O VAL A 37 -0.029 -3.854 4.258 1.00 0.00 O ATOM 536 CB VAL A 37 0.703 -4.351 1.207 1.00 0.00 C ATOM 537 CG1 VAL A 37 1.959 -5.241 1.261 1.00 0.00 C ATOM 538 CG2 VAL A 37 0.176 -4.374 -0.233 1.00 0.00 C ATOM 0 H VAL A 37 -1.381 -3.087 1.657 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.648 -5.887 1.813 1.00 0.00 H new ATOM 0 HB VAL A 37 0.974 -3.347 1.534 1.00 0.00 H new ATOM 0 HG11 VAL A 37 2.721 -4.836 0.594 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.345 -5.265 2.280 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.702 -6.253 0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.948 -4.007 -0.909 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.091 -5.395 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.705 -3.736 -0.308 1.00 0.00 H new ATOM 548 N LEU A 38 0.574 -6.005 4.020 1.00 0.00 N ATOM 549 CA LEU A 38 0.958 -6.203 5.397 1.00 0.00 C ATOM 550 C LEU A 38 2.381 -6.764 5.368 1.00 0.00 C ATOM 551 O LEU A 38 3.340 -6.021 5.592 1.00 0.00 O ATOM 552 CB LEU A 38 -0.067 -7.127 6.092 1.00 0.00 C ATOM 553 CG LEU A 38 -1.523 -6.613 6.026 1.00 0.00 C ATOM 554 CD1 LEU A 38 -2.500 -7.735 6.368 1.00 0.00 C ATOM 555 CD2 LEU A 38 -1.734 -5.423 6.960 1.00 0.00 C ATOM 0 H LEU A 38 0.742 -6.817 3.426 1.00 0.00 H new ATOM 0 HA LEU A 38 0.957 -5.282 5.980 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.020 -8.115 5.633 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.218 -7.247 7.137 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.713 -6.278 5.006 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.521 -7.357 6.317 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -2.380 -8.552 5.656 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.298 -8.099 7.375 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.768 -5.085 6.890 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.518 -5.723 7.986 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.066 -4.611 6.671 1.00 0.00 H new ATOM 567 N GLU A 39 2.549 -8.025 4.973 1.00 0.00 N ATOM 568 CA GLU A 39 3.824 -8.745 4.949 1.00 0.00 C ATOM 569 C GLU A 39 4.239 -8.978 3.490 1.00 0.00 C ATOM 570 O GLU A 39 3.368 -9.039 2.618 1.00 0.00 O ATOM 571 CB GLU A 39 3.644 -10.079 5.695 1.00 0.00 C ATOM 572 CG GLU A 39 4.926 -10.585 6.359 1.00 0.00 C ATOM 573 CD GLU A 39 5.376 -9.771 7.580 1.00 0.00 C ATOM 574 OE1 GLU A 39 4.591 -9.571 8.538 1.00 0.00 O ATOM 575 OE2 GLU A 39 6.564 -9.370 7.597 1.00 0.00 O ATOM 0 H GLU A 39 1.770 -8.597 4.648 1.00 0.00 H new ATOM 0 HA GLU A 39 4.608 -8.169 5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.873 -9.959 6.456 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.286 -10.833 4.994 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.777 -11.621 6.664 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.728 -10.582 5.621 1.00 0.00 H new ATOM 582 N GLN A 40 5.536 -9.095 3.184 1.00 0.00 N ATOM 583 CA GLN A 40 6.029 -9.192 1.809 1.00 0.00 C ATOM 584 C GLN A 40 7.189 -10.196 1.704 1.00 0.00 C ATOM 585 O GLN A 40 8.327 -9.864 2.045 1.00 0.00 O ATOM 586 CB GLN A 40 6.434 -7.792 1.299 1.00 0.00 C ATOM 587 CG GLN A 40 5.277 -6.772 1.292 1.00 0.00 C ATOM 588 CD GLN A 40 5.703 -5.410 0.756 1.00 0.00 C ATOM 589 OE1 GLN A 40 6.157 -4.553 1.509 1.00 0.00 O ATOM 590 NE2 GLN A 40 5.595 -5.150 -0.534 1.00 0.00 N ATOM 0 H GLN A 40 6.274 -9.125 3.887 1.00 0.00 H new ATOM 0 HA GLN A 40 5.228 -9.569 1.172 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.241 -7.408 1.923 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.830 -7.885 0.288 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.460 -7.159 0.684 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.893 -6.656 2.305 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.219 -5.856 -1.167 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.888 -4.243 -0.898 1.00 0.00 H new ATOM 599 N GLN A 41 6.909 -11.407 1.212 1.00 0.00 N ATOM 600 CA GLN A 41 7.901 -12.441 0.909 1.00 0.00 C ATOM 601 C GLN A 41 8.581 -12.127 -0.439 1.00 0.00 C ATOM 602 O GLN A 41 8.383 -11.061 -1.030 1.00 0.00 O ATOM 603 CB GLN A 41 7.207 -13.827 0.869 1.00 0.00 C ATOM 604 CG GLN A 41 6.644 -14.308 2.216 1.00 0.00 C ATOM 605 CD GLN A 41 7.590 -15.256 2.957 1.00 0.00 C ATOM 606 OE1 GLN A 41 8.070 -16.232 2.386 1.00 0.00 O ATOM 607 NE2 GLN A 41 7.901 -15.012 4.213 1.00 0.00 N ATOM 0 H GLN A 41 5.955 -11.703 1.007 1.00 0.00 H new ATOM 0 HA GLN A 41 8.667 -12.459 1.685 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.393 -13.789 0.145 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.922 -14.565 0.506 1.00 0.00 H new ATOM 0 HG2 GLN A 41 6.438 -13.443 2.847 1.00 0.00 H new ATOM 0 HG3 GLN A 41 5.693 -14.813 2.046 1.00 0.00 H new ATOM 0 HE21 GLN A 41 7.503 -14.202 4.689 1.00 0.00 H new ATOM 0 HE22 GLN A 41 8.540 -15.633 4.710 1.00 0.00 H new ATOM 616 N GLU A 42 9.354 -13.096 -0.939 1.00 0.00 N ATOM 617 CA GLU A 42 10.011 -13.151 -2.243 1.00 0.00 C ATOM 618 C GLU A 42 9.166 -12.559 -3.381 1.00 0.00 C ATOM 619 O GLU A 42 9.563 -11.589 -4.028 1.00 0.00 O ATOM 620 CB GLU A 42 10.424 -14.614 -2.510 1.00 0.00 C ATOM 621 CG GLU A 42 9.241 -15.593 -2.640 1.00 0.00 C ATOM 622 CD GLU A 42 9.570 -16.997 -2.166 1.00 0.00 C ATOM 623 OE1 GLU A 42 10.063 -17.833 -2.959 1.00 0.00 O ATOM 624 OE2 GLU A 42 9.327 -17.302 -0.983 1.00 0.00 O ATOM 0 H GLU A 42 9.551 -13.934 -0.392 1.00 0.00 H new ATOM 0 HA GLU A 42 10.897 -12.516 -2.217 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.014 -14.651 -3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.071 -14.950 -1.700 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.397 -15.211 -2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.924 -15.633 -3.682 1.00 0.00 H new ATOM 631 N ASN A 43 7.995 -13.143 -3.632 1.00 0.00 N ATOM 632 CA ASN A 43 7.115 -12.833 -4.751 1.00 0.00 C ATOM 633 C ASN A 43 5.648 -12.890 -4.349 1.00 0.00 C ATOM 634 O ASN A 43 4.792 -12.619 -5.184 1.00 0.00 O ATOM 635 CB ASN A 43 7.392 -13.764 -5.947 1.00 0.00 C ATOM 636 CG ASN A 43 8.260 -13.052 -6.968 1.00 0.00 C ATOM 637 OD1 ASN A 43 7.836 -12.078 -7.589 1.00 0.00 O ATOM 638 ND2 ASN A 43 9.489 -13.490 -7.158 1.00 0.00 N ATOM 0 H ASN A 43 7.620 -13.878 -3.032 1.00 0.00 H new ATOM 0 HA ASN A 43 7.331 -11.809 -5.058 1.00 0.00 H new ATOM 0 HB2 ASN A 43 7.889 -14.672 -5.605 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.452 -14.069 -6.406 1.00 0.00 H new ATOM 0 HD21 ASN A 43 10.100 -13.020 -7.826 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.829 -14.298 -6.637 1.00 0.00 H new ATOM 645 N TRP A 44 5.338 -13.207 -3.092 1.00 0.00 N ATOM 646 CA TRP A 44 3.983 -13.275 -2.574 1.00 0.00 C ATOM 647 C TRP A 44 3.883 -12.304 -1.415 1.00 0.00 C ATOM 648 O TRP A 44 4.823 -12.239 -0.629 1.00 0.00 O ATOM 649 CB TRP A 44 3.651 -14.702 -2.128 1.00 0.00 C ATOM 650 CG TRP A 44 3.353 -15.644 -3.263 1.00 0.00 C ATOM 651 CD1 TRP A 44 4.209 -16.045 -4.234 1.00 0.00 C ATOM 652 CD2 TRP A 44 2.072 -16.240 -3.617 1.00 0.00 C ATOM 653 NE1 TRP A 44 3.531 -16.802 -5.171 1.00 0.00 N ATOM 654 CE2 TRP A 44 2.200 -16.939 -4.849 1.00 0.00 C ATOM 655 CE3 TRP A 44 0.796 -16.222 -3.030 1.00 0.00 C ATOM 656 CZ2 TRP A 44 1.109 -17.559 -5.477 1.00 0.00 C ATOM 657 CZ3 TRP A 44 -0.311 -16.826 -3.643 1.00 0.00 C ATOM 658 CH2 TRP A 44 -0.160 -17.487 -4.876 1.00 0.00 C ATOM 0 H TRP A 44 6.046 -13.429 -2.392 1.00 0.00 H new ATOM 0 HA TRP A 44 3.264 -13.005 -3.347 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.489 -15.096 -1.553 1.00 0.00 H new ATOM 0 HB3 TRP A 44 2.791 -14.672 -1.459 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.262 -15.809 -4.270 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.964 -17.209 -6.000 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.664 -15.728 -2.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.242 -18.085 -6.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.280 -16.784 -3.168 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.015 -17.937 -5.359 1.00 0.00 H new ATOM 669 N TRP A 45 2.783 -11.565 -1.274 1.00 0.00 N ATOM 670 CA TRP A 45 2.558 -10.615 -0.189 1.00 0.00 C ATOM 671 C TRP A 45 1.315 -11.042 0.561 1.00 0.00 C ATOM 672 O TRP A 45 0.403 -11.613 -0.031 1.00 0.00 O ATOM 673 CB TRP A 45 2.403 -9.188 -0.725 1.00 0.00 C ATOM 674 CG TRP A 45 3.596 -8.602 -1.409 1.00 0.00 C ATOM 675 CD1 TRP A 45 4.829 -9.143 -1.431 1.00 0.00 C ATOM 676 CD2 TRP A 45 3.696 -7.367 -2.173 1.00 0.00 C ATOM 677 NE1 TRP A 45 5.683 -8.356 -2.172 1.00 0.00 N ATOM 678 CE2 TRP A 45 5.017 -7.274 -2.708 1.00 0.00 C ATOM 679 CE3 TRP A 45 2.795 -6.334 -2.506 1.00 0.00 C ATOM 680 CZ2 TRP A 45 5.403 -6.251 -3.589 1.00 0.00 C ATOM 681 CZ3 TRP A 45 3.185 -5.288 -3.364 1.00 0.00 C ATOM 682 CH2 TRP A 45 4.472 -5.259 -3.930 1.00 0.00 C ATOM 0 H TRP A 45 2.004 -11.613 -1.930 1.00 0.00 H new ATOM 0 HA TRP A 45 3.418 -10.613 0.480 1.00 0.00 H new ATOM 0 HB2 TRP A 45 1.567 -9.175 -1.425 1.00 0.00 H new ATOM 0 HB3 TRP A 45 2.133 -8.538 0.107 1.00 0.00 H new ATOM 0 HD1 TRP A 45 5.108 -10.062 -0.938 1.00 0.00 H new ATOM 0 HE1 TRP A 45 6.676 -8.548 -2.306 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.795 -6.346 -2.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.402 -6.228 -3.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.486 -4.497 -3.591 1.00 0.00 H new ATOM 0 HH2 TRP A 45 4.742 -4.477 -4.624 1.00 0.00 H new ATOM 693 N PHE A 46 1.300 -10.810 1.866 1.00 0.00 N ATOM 694 CA PHE A 46 0.145 -11.016 2.703 1.00 0.00 C ATOM 695 C PHE A 46 -0.573 -9.674 2.709 1.00 0.00 C ATOM 696 O PHE A 46 0.033 -8.664 3.086 1.00 0.00 O ATOM 697 CB PHE A 46 0.623 -11.448 4.096 1.00 0.00 C ATOM 698 CG PHE A 46 -0.433 -11.946 5.063 1.00 0.00 C ATOM 699 CD1 PHE A 46 -1.149 -13.125 4.779 1.00 0.00 C ATOM 700 CD2 PHE A 46 -0.677 -11.257 6.267 1.00 0.00 C ATOM 701 CE1 PHE A 46 -2.103 -13.610 5.691 1.00 0.00 C ATOM 702 CE2 PHE A 46 -1.643 -11.736 7.170 1.00 0.00 C ATOM 703 CZ PHE A 46 -2.348 -12.918 6.889 1.00 0.00 C ATOM 0 H PHE A 46 2.113 -10.466 2.376 1.00 0.00 H new ATOM 0 HA PHE A 46 -0.530 -11.798 2.355 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.365 -12.236 3.970 1.00 0.00 H new ATOM 0 HB3 PHE A 46 1.132 -10.602 4.557 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.965 -13.658 3.858 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.122 -10.360 6.497 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.648 -14.516 5.470 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.843 -11.193 8.082 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.077 -13.294 7.592 1.00 0.00 H new ATOM 713 N GLY A 47 -1.826 -9.632 2.266 1.00 0.00 N ATOM 714 CA GLY A 47 -2.621 -8.422 2.350 1.00 0.00 C ATOM 715 C GLY A 47 -4.111 -8.711 2.405 1.00 0.00 C ATOM 716 O GLY A 47 -4.539 -9.852 2.251 1.00 0.00 O ATOM 0 H GLY A 47 -2.309 -10.426 1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.330 -7.860 3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.408 -7.790 1.488 1.00 0.00 H new ATOM 720 N GLU A 48 -4.885 -7.669 2.660 1.00 0.00 N ATOM 721 CA GLU A 48 -6.193 -7.729 3.274 1.00 0.00 C ATOM 722 C GLU A 48 -7.148 -6.817 2.512 1.00 0.00 C ATOM 723 O GLU A 48 -6.835 -5.649 2.258 1.00 0.00 O ATOM 724 CB GLU A 48 -5.991 -7.341 4.739 1.00 0.00 C ATOM 725 CG GLU A 48 -7.271 -7.330 5.567 1.00 0.00 C ATOM 726 CD GLU A 48 -6.996 -7.013 7.044 1.00 0.00 C ATOM 727 OE1 GLU A 48 -5.871 -7.239 7.540 1.00 0.00 O ATOM 728 OE2 GLU A 48 -7.920 -6.582 7.768 1.00 0.00 O ATOM 0 H GLU A 48 -4.601 -6.716 2.432 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.648 -8.719 3.237 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.285 -8.036 5.193 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.536 -6.351 4.781 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.960 -6.591 5.159 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.762 -8.300 5.489 1.00 0.00 H new ATOM 735 N VAL A 49 -8.244 -7.395 2.025 1.00 0.00 N ATOM 736 CA VAL A 49 -9.242 -6.699 1.211 1.00 0.00 C ATOM 737 C VAL A 49 -10.612 -7.334 1.452 1.00 0.00 C ATOM 738 O VAL A 49 -10.691 -8.492 1.867 1.00 0.00 O ATOM 739 CB VAL A 49 -8.776 -6.649 -0.262 1.00 0.00 C ATOM 740 CG1 VAL A 49 -8.463 -8.023 -0.830 1.00 0.00 C ATOM 741 CG2 VAL A 49 -9.681 -5.900 -1.235 1.00 0.00 C ATOM 0 H VAL A 49 -8.469 -8.377 2.187 1.00 0.00 H new ATOM 0 HA VAL A 49 -9.348 -5.654 1.502 1.00 0.00 H new ATOM 0 HB VAL A 49 -7.863 -6.058 -0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -8.141 -7.923 -1.867 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.667 -8.486 -0.246 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -9.356 -8.647 -0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.248 -5.935 -2.235 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.666 -6.367 -1.249 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.777 -4.862 -0.917 1.00 0.00 H new ATOM 751 N HIS A 50 -11.699 -6.595 1.211 1.00 0.00 N ATOM 752 CA HIS A 50 -13.085 -7.072 1.269 1.00 0.00 C ATOM 753 C HIS A 50 -13.549 -7.539 2.663 1.00 0.00 C ATOM 754 O HIS A 50 -14.703 -7.957 2.781 1.00 0.00 O ATOM 755 CB HIS A 50 -13.331 -8.191 0.233 1.00 0.00 C ATOM 756 CG HIS A 50 -12.966 -7.900 -1.202 1.00 0.00 C ATOM 757 ND1 HIS A 50 -13.360 -6.834 -1.990 1.00 0.00 N ATOM 758 CD2 HIS A 50 -12.270 -8.766 -1.997 1.00 0.00 C ATOM 759 CE1 HIS A 50 -12.895 -7.063 -3.235 1.00 0.00 C ATOM 760 NE2 HIS A 50 -12.226 -8.228 -3.285 1.00 0.00 N ATOM 0 H HIS A 50 -11.635 -5.608 0.960 1.00 0.00 H new ATOM 0 HA HIS A 50 -13.689 -6.197 1.027 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -12.774 -9.072 0.550 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -14.388 -8.454 0.265 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -13.902 -6.025 -1.686 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -11.831 -9.702 -1.684 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -13.040 -6.401 -4.076 1.00 0.00 H new ATOM 768 N GLY A 51 -12.705 -7.472 3.697 1.00 0.00 N ATOM 769 CA GLY A 51 -13.004 -7.930 5.049 1.00 0.00 C ATOM 770 C GLY A 51 -12.193 -9.157 5.472 1.00 0.00 C ATOM 771 O GLY A 51 -12.449 -9.673 6.565 1.00 0.00 O ATOM 0 H GLY A 51 -11.766 -7.084 3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.811 -7.118 5.750 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -14.066 -8.165 5.118 1.00 0.00 H new ATOM 775 N GLY A 52 -11.233 -9.621 4.655 1.00 0.00 N ATOM 776 CA GLY A 52 -10.392 -10.768 4.976 1.00 0.00 C ATOM 777 C GLY A 52 -8.962 -10.629 4.448 1.00 0.00 C ATOM 778 O GLY A 52 -8.696 -9.955 3.450 1.00 0.00 O ATOM 0 H GLY A 52 -11.024 -9.202 3.749 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -10.363 -10.898 6.058 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.841 -11.669 4.558 1.00 0.00 H new ATOM 782 N ARG A 53 -8.042 -11.302 5.130 1.00 0.00 N ATOM 783 CA ARG A 53 -6.610 -11.433 4.851 1.00 0.00 C ATOM 784 C ARG A 53 -6.340 -12.579 3.879 1.00 0.00 C ATOM 785 O ARG A 53 -7.232 -13.374 3.574 1.00 0.00 O ATOM 786 CB ARG A 53 -5.882 -11.691 6.186 1.00 0.00 C ATOM 787 CG ARG A 53 -5.744 -10.404 7.006 1.00 0.00 C ATOM 788 CD ARG A 53 -5.353 -10.670 8.457 1.00 0.00 C ATOM 789 NE ARG A 53 -5.396 -9.419 9.223 1.00 0.00 N ATOM 790 CZ ARG A 53 -5.155 -9.286 10.528 1.00 0.00 C ATOM 791 NH1 ARG A 53 -4.863 -10.354 11.259 1.00 0.00 N ATOM 792 NH2 ARG A 53 -5.196 -8.084 11.090 1.00 0.00 N ATOM 0 H ARG A 53 -8.300 -11.819 5.971 1.00 0.00 H new ATOM 0 HA ARG A 53 -6.246 -10.516 4.387 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -6.431 -12.435 6.763 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -4.894 -12.106 5.989 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -4.994 -9.762 6.544 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -6.688 -9.860 6.982 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -6.032 -11.400 8.898 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -4.352 -11.099 8.500 1.00 0.00 H new ATOM 0 HE ARG A 53 -5.633 -8.571 8.709 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -4.823 -11.275 10.823 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -4.678 -10.254 12.257 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.412 -7.263 10.524 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -5.012 -7.981 12.088 1.00 0.00 H new ATOM 806 N GLY A 54 -5.093 -12.703 3.435 1.00 0.00 N ATOM 807 CA GLY A 54 -4.563 -13.828 2.686 1.00 0.00 C ATOM 808 C GLY A 54 -3.244 -13.457 2.001 1.00 0.00 C ATOM 809 O GLY A 54 -2.840 -12.293 1.984 1.00 0.00 O ATOM 0 H GLY A 54 -4.391 -11.981 3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.404 -14.673 3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.289 -14.146 1.938 1.00 0.00 H new ATOM 813 N TRP A 55 -2.558 -14.449 1.435 1.00 0.00 N ATOM 814 CA TRP A 55 -1.375 -14.287 0.597 1.00 0.00 C ATOM 815 C TRP A 55 -1.760 -14.156 -0.868 1.00 0.00 C ATOM 816 O TRP A 55 -2.786 -14.704 -1.288 1.00 0.00 O ATOM 817 CB TRP A 55 -0.458 -15.502 0.744 1.00 0.00 C ATOM 818 CG TRP A 55 0.313 -15.530 2.009 1.00 0.00 C ATOM 819 CD1 TRP A 55 -0.041 -16.174 3.140 1.00 0.00 C ATOM 820 CD2 TRP A 55 1.541 -14.804 2.306 1.00 0.00 C ATOM 821 NE1 TRP A 55 0.903 -15.922 4.114 1.00 0.00 N ATOM 822 CE2 TRP A 55 1.875 -15.046 3.671 1.00 0.00 C ATOM 823 CE3 TRP A 55 2.387 -13.931 1.583 1.00 0.00 C ATOM 824 CZ2 TRP A 55 2.968 -14.421 4.293 1.00 0.00 C ATOM 825 CZ3 TRP A 55 3.451 -13.294 2.205 1.00 0.00 C ATOM 826 CH2 TRP A 55 3.752 -13.514 3.561 1.00 0.00 C ATOM 0 H TRP A 55 -2.824 -15.427 1.554 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.862 -13.382 0.921 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.060 -16.408 0.678 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.239 -15.521 -0.094 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -0.921 -16.788 3.263 1.00 0.00 H new ATOM 0 HE1 TRP A 55 0.885 -16.333 5.048 1.00 0.00 H new ATOM 0 HE3 TRP A 55 2.202 -13.758 0.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.204 -14.636 5.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 4.063 -12.612 1.634 1.00 0.00 H new ATOM 0 HH2 TRP A 55 4.573 -12.994 4.032 1.00 0.00 H new ATOM 837 N PHE A 56 -0.901 -13.524 -1.671 1.00 0.00 N ATOM 838 CA PHE A 56 -1.135 -13.437 -3.115 1.00 0.00 C ATOM 839 C PHE A 56 0.157 -13.162 -3.895 1.00 0.00 C ATOM 840 O PHE A 56 1.063 -12.563 -3.316 1.00 0.00 O ATOM 841 CB PHE A 56 -2.179 -12.349 -3.380 1.00 0.00 C ATOM 842 CG PHE A 56 -1.858 -10.979 -2.811 1.00 0.00 C ATOM 843 CD1 PHE A 56 -0.937 -10.122 -3.442 1.00 0.00 C ATOM 844 CD2 PHE A 56 -2.502 -10.560 -1.638 1.00 0.00 C ATOM 845 CE1 PHE A 56 -0.694 -8.837 -2.926 1.00 0.00 C ATOM 846 CE2 PHE A 56 -2.277 -9.271 -1.135 1.00 0.00 C ATOM 847 CZ PHE A 56 -1.376 -8.405 -1.776 1.00 0.00 C ATOM 0 H PHE A 56 -0.046 -13.069 -1.351 1.00 0.00 H new ATOM 0 HA PHE A 56 -1.506 -14.400 -3.467 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.312 -12.253 -4.458 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.133 -12.679 -2.969 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.414 -10.453 -4.327 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.172 -11.231 -1.121 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.015 -8.184 -3.412 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.800 -8.942 -0.249 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.208 -7.412 -1.387 1.00 0.00 H new ATOM 857 N PRO A 57 0.267 -13.564 -5.180 1.00 0.00 N ATOM 858 CA PRO A 57 1.434 -13.308 -6.012 1.00 0.00 C ATOM 859 C PRO A 57 1.530 -11.816 -6.305 1.00 0.00 C ATOM 860 O PRO A 57 0.722 -11.257 -7.053 1.00 0.00 O ATOM 861 CB PRO A 57 1.266 -14.098 -7.312 1.00 0.00 C ATOM 862 CG PRO A 57 -0.129 -14.714 -7.246 1.00 0.00 C ATOM 863 CD PRO A 57 -0.768 -14.226 -5.954 1.00 0.00 C ATOM 0 HA PRO A 57 2.348 -13.618 -5.505 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.366 -13.447 -8.181 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.031 -14.870 -7.402 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -0.724 -14.414 -8.108 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.071 -15.802 -7.261 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -1.587 -13.539 -6.167 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.190 -15.061 -5.395 1.00 0.00 H new ATOM 871 N LYS A 58 2.527 -11.146 -5.741 1.00 0.00 N ATOM 872 CA LYS A 58 2.675 -9.705 -5.864 1.00 0.00 C ATOM 873 C LYS A 58 2.741 -9.254 -7.324 1.00 0.00 C ATOM 874 O LYS A 58 2.440 -8.097 -7.603 1.00 0.00 O ATOM 875 CB LYS A 58 3.926 -9.236 -5.104 1.00 0.00 C ATOM 876 CG LYS A 58 5.174 -9.219 -6.005 1.00 0.00 C ATOM 877 CD LYS A 58 6.499 -9.121 -5.255 1.00 0.00 C ATOM 878 CE LYS A 58 7.701 -9.336 -6.177 1.00 0.00 C ATOM 879 NZ LYS A 58 8.460 -8.106 -6.475 1.00 0.00 N ATOM 0 H LYS A 58 3.257 -11.590 -5.184 1.00 0.00 H new ATOM 0 HA LYS A 58 1.790 -9.246 -5.424 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.754 -8.237 -4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.102 -9.894 -4.253 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.181 -10.125 -6.611 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.098 -8.377 -6.693 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.576 -8.142 -4.783 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.518 -9.862 -4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.372 -10.062 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.353 -9.771 -7.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.257 -8.333 -7.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.836 -7.418 -6.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.823 -7.699 -5.589 1.00 0.00 H new ATOM 893 N SER A 59 3.192 -10.105 -8.252 1.00 0.00 N ATOM 894 CA SER A 59 3.493 -9.612 -9.579 1.00 0.00 C ATOM 895 C SER A 59 2.197 -9.202 -10.307 1.00 0.00 C ATOM 896 O SER A 59 2.237 -8.472 -11.297 1.00 0.00 O ATOM 897 CB SER A 59 4.325 -10.653 -10.325 1.00 0.00 C ATOM 898 OG SER A 59 3.585 -11.831 -10.564 1.00 0.00 O ATOM 0 H SER A 59 3.349 -11.102 -8.108 1.00 0.00 H new ATOM 0 HA SER A 59 4.096 -8.706 -9.527 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.665 -10.237 -11.273 1.00 0.00 H new ATOM 0 HB3 SER A 59 5.216 -10.893 -9.744 1.00 0.00 H new ATOM 0 HG SER A 59 4.144 -12.477 -11.044 1.00 0.00 H new ATOM 904 N TYR A 60 1.034 -9.653 -9.808 1.00 0.00 N ATOM 905 CA TYR A 60 -0.277 -9.295 -10.322 1.00 0.00 C ATOM 906 C TYR A 60 -0.701 -7.883 -9.884 1.00 0.00 C ATOM 907 O TYR A 60 -1.698 -7.393 -10.397 1.00 0.00 O ATOM 908 CB TYR A 60 -1.336 -10.273 -9.785 1.00 0.00 C ATOM 909 CG TYR A 60 -1.338 -11.730 -10.229 1.00 0.00 C ATOM 910 CD1 TYR A 60 -0.150 -12.480 -10.344 1.00 0.00 C ATOM 911 CD2 TYR A 60 -2.578 -12.380 -10.413 1.00 0.00 C ATOM 912 CE1 TYR A 60 -0.199 -13.854 -10.610 1.00 0.00 C ATOM 913 CE2 TYR A 60 -2.633 -13.753 -10.706 1.00 0.00 C ATOM 914 CZ TYR A 60 -1.440 -14.501 -10.776 1.00 0.00 C ATOM 915 OH TYR A 60 -1.483 -15.841 -10.983 1.00 0.00 O ATOM 0 H TYR A 60 0.990 -10.293 -9.015 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.209 -9.335 -11.409 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.257 -10.268 -8.698 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.313 -9.859 -10.035 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.806 -11.991 -10.226 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -3.495 -11.815 -10.328 1.00 0.00 H new ATOM 0 HE1 TYR A 60 0.718 -14.420 -10.688 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -3.585 -14.233 -10.877 1.00 0.00 H new ATOM 0 HH TYR A 60 -2.415 -16.128 -11.076 1.00 0.00 H new ATOM 925 N VAL A 61 -0.029 -7.245 -8.920 1.00 0.00 N ATOM 926 CA VAL A 61 -0.479 -6.000 -8.294 1.00 0.00 C ATOM 927 C VAL A 61 0.574 -4.915 -8.548 1.00 0.00 C ATOM 928 O VAL A 61 1.701 -5.230 -8.939 1.00 0.00 O ATOM 929 CB VAL A 61 -0.796 -6.224 -6.790 1.00 0.00 C ATOM 930 CG1 VAL A 61 -1.684 -7.457 -6.543 1.00 0.00 C ATOM 931 CG2 VAL A 61 0.443 -6.384 -5.883 1.00 0.00 C ATOM 0 H VAL A 61 0.857 -7.586 -8.548 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.415 -5.660 -8.738 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.316 -5.304 -6.523 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.871 -7.562 -5.474 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.632 -7.334 -7.067 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.178 -8.349 -6.912 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.122 -6.536 -4.852 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.026 -7.244 -6.212 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.057 -5.485 -5.943 1.00 0.00 H new ATOM 941 N LYS A 62 0.259 -3.646 -8.272 1.00 0.00 N ATOM 942 CA LYS A 62 1.255 -2.576 -8.208 1.00 0.00 C ATOM 943 C LYS A 62 1.199 -1.922 -6.839 1.00 0.00 C ATOM 944 O LYS A 62 0.108 -1.679 -6.326 1.00 0.00 O ATOM 945 CB LYS A 62 1.057 -1.541 -9.329 1.00 0.00 C ATOM 946 CG LYS A 62 -0.285 -0.781 -9.301 1.00 0.00 C ATOM 947 CD LYS A 62 -0.263 0.446 -10.222 1.00 0.00 C ATOM 948 CE LYS A 62 0.590 1.520 -9.536 1.00 0.00 C ATOM 949 NZ LYS A 62 0.405 2.873 -10.088 1.00 0.00 N ATOM 0 H LYS A 62 -0.694 -3.333 -8.087 1.00 0.00 H new ATOM 0 HA LYS A 62 2.243 -3.011 -8.359 1.00 0.00 H new ATOM 0 HB2 LYS A 62 1.868 -0.814 -9.276 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.147 -2.049 -10.289 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -1.089 -1.451 -9.607 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.503 -0.466 -8.281 1.00 0.00 H new ATOM 0 HD2 LYS A 62 0.155 0.188 -11.195 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -1.274 0.813 -10.397 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.350 1.536 -8.473 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.641 1.244 -9.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.013 3.543 -9.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 0.661 2.875 -11.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -0.590 3.158 -9.983 1.00 0.00 H new ATOM 963 N ILE A 63 2.358 -1.573 -6.283 1.00 0.00 N ATOM 964 CA ILE A 63 2.431 -0.665 -5.140 1.00 0.00 C ATOM 965 C ILE A 63 1.883 0.671 -5.630 1.00 0.00 C ATOM 966 O ILE A 63 2.074 1.055 -6.789 1.00 0.00 O ATOM 967 CB ILE A 63 3.902 -0.558 -4.658 1.00 0.00 C ATOM 968 CG1 ILE A 63 4.454 -1.796 -3.907 1.00 0.00 C ATOM 969 CG2 ILE A 63 4.266 0.767 -3.962 1.00 0.00 C ATOM 970 CD1 ILE A 63 5.302 -1.613 -2.625 1.00 0.00 C ATOM 0 H ILE A 63 3.265 -1.908 -6.608 1.00 0.00 H new ATOM 0 HA ILE A 63 1.851 -1.014 -4.286 1.00 0.00 H new ATOM 0 HB ILE A 63 4.440 -0.546 -5.606 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.601 -2.422 -3.644 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.058 -2.362 -4.616 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.314 0.745 -3.662 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.103 1.596 -4.650 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.639 0.899 -3.080 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.598 -2.590 -2.242 1.00 0.00 H new ATOM 0 HD12 ILE A 63 6.193 -1.030 -2.858 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.713 -1.091 -1.871 1.00 0.00 H new ATOM 982 N ILE A 64 1.231 1.394 -4.724 1.00 0.00 N ATOM 983 CA ILE A 64 0.683 2.709 -4.987 1.00 0.00 C ATOM 984 C ILE A 64 1.457 3.693 -4.109 1.00 0.00 C ATOM 985 O ILE A 64 1.759 3.358 -2.962 1.00 0.00 O ATOM 986 CB ILE A 64 -0.830 2.779 -4.680 1.00 0.00 C ATOM 987 CG1 ILE A 64 -1.578 1.440 -4.738 1.00 0.00 C ATOM 988 CG2 ILE A 64 -1.501 3.744 -5.661 1.00 0.00 C ATOM 989 CD1 ILE A 64 -2.959 1.558 -4.107 1.00 0.00 C ATOM 0 H ILE A 64 1.069 1.071 -3.770 1.00 0.00 H new ATOM 0 HA ILE A 64 0.788 2.952 -6.044 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.893 3.118 -3.646 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.674 1.118 -5.775 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -1.001 0.675 -4.219 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.569 3.796 -5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -1.061 4.736 -5.554 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -1.352 3.389 -6.681 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -3.467 0.595 -4.161 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.858 1.857 -3.064 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.542 2.307 -4.644 1.00 0.00 H new ATOM 1001 N PRO A 65 1.756 4.901 -4.604 1.00 0.00 N ATOM 1002 CA PRO A 65 2.412 5.929 -3.822 1.00 0.00 C ATOM 1003 C PRO A 65 1.412 6.537 -2.837 1.00 0.00 C ATOM 1004 O PRO A 65 1.506 6.318 -1.631 1.00 0.00 O ATOM 1005 CB PRO A 65 2.993 6.897 -4.852 1.00 0.00 C ATOM 1006 CG PRO A 65 2.089 6.753 -6.080 1.00 0.00 C ATOM 1007 CD PRO A 65 1.473 5.359 -5.951 1.00 0.00 C ATOM 0 HA PRO A 65 3.222 5.571 -3.187 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.991 7.921 -4.478 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.027 6.647 -5.091 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.320 7.525 -6.098 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.659 6.850 -7.004 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.398 5.393 -6.130 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.898 4.678 -6.689 1.00 0.00 H new