USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 512 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.277 X(o=-0.28,f=-0.46) USER MOD Single : A 14 ASN : amide:sc= -0.12 K(o=-0.12,f=-1) USER MOD Single : A 21 GLN : amide:sc= -0.0155 K(o=-0.016,f=-1.2) USER MOD Single : A 22 TYR OH : rot -30:sc= -0.887 USER MOD Single : A 23 MET CE :methyl -116:sc= -0.013 (180deg=-0.289) USER MOD Single : A 26 SER OG : rot -95:sc= 0.451 USER MOD Single : A 27 GLN : amide:sc= -6.93! C(o=-6.9!,f=-3.9!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0967 USER MOD Single : A 32 HIS : no HD1:sc= -0.411 X(o=-0.41,f=-0.02) USER MOD Single : A 38 MET CE :methyl -159:sc= 0 (180deg=-0.361) USER MOD Single : A 39 SER OG : rot 180:sc= -0.453 USER MOD Single : A 43 ASN : amide:sc= 0.439 K(o=0.44,f=-1.3) USER MOD Single : A 45 GLN : amide:sc= 0.449 K(o=0.45,f=-1) USER MOD Single : A 50 SER OG : rot 32:sc= 0.201 USER MOD Single : A 53 THR OG1 : rot -69:sc= 1.2 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 159:sc= -0.0584 (180deg=-0.476) USER MOD Single : A 56 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0101) USER MOD Single : A 58 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00956) USER MOD Single : A 60 HIS : no HD1:sc= -2.28! K(o=-2.3!,f=-1.4) USER MOD Single : A 64 LYS NZ :NH3+ -157:sc= 1.18 (180deg=0.997) USER MOD Single : A 68 SER OG : rot 170:sc= 1.27 USER MOD Single : A 71 GLN : amide:sc= 0.646 K(o=0.65,f=0) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -4.848 1.979 -10.727 1.00 0.00 N ATOM 74 CA PRO A 6 -3.589 1.702 -10.064 1.00 0.00 C ATOM 75 C PRO A 6 -3.233 0.226 -10.245 1.00 0.00 C ATOM 76 O PRO A 6 -2.055 -0.127 -10.336 1.00 0.00 O ATOM 77 CB PRO A 6 -3.836 2.046 -8.594 1.00 0.00 C ATOM 78 CG PRO A 6 -5.334 1.819 -8.416 1.00 0.00 C ATOM 79 CD PRO A 6 -5.913 2.218 -9.773 1.00 0.00 C ATOM 0 HA PRO A 6 -2.755 2.277 -10.467 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.253 1.408 -7.930 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.558 3.076 -8.372 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.557 0.780 -8.173 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.741 2.430 -7.610 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.797 1.627 -10.013 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.219 3.264 -9.778 1.00 0.00 H new ATOM 87 N LYS A 7 -4.252 -0.642 -10.308 1.00 0.00 N ATOM 88 CA LYS A 7 -4.065 -2.065 -10.564 1.00 0.00 C ATOM 89 C LYS A 7 -3.293 -2.275 -11.862 1.00 0.00 C ATOM 90 O LYS A 7 -2.515 -3.214 -11.973 1.00 0.00 O ATOM 91 CB LYS A 7 -5.419 -2.776 -10.575 1.00 0.00 C ATOM 92 CG LYS A 7 -6.032 -2.725 -9.176 1.00 0.00 C ATOM 93 CD LYS A 7 -7.361 -3.475 -9.132 1.00 0.00 C ATOM 94 CE LYS A 7 -7.912 -3.417 -7.712 1.00 0.00 C ATOM 95 NZ LYS A 7 -9.187 -4.150 -7.596 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.227 -0.371 -10.182 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.470 -2.503 -9.763 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.086 -2.300 -11.294 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.296 -3.812 -10.892 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.340 -3.162 -8.456 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.186 -1.687 -8.881 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.069 -3.029 -9.830 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.220 -4.511 -9.440 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.184 -3.840 -7.020 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.061 -2.377 -7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.534 -4.090 -6.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.889 -3.730 -8.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.038 -5.147 -7.850 1.00 0.00 H new ATOM 109 N ASN A 8 -3.504 -1.402 -12.847 1.00 0.00 N ATOM 110 CA ASN A 8 -2.732 -1.421 -14.080 1.00 0.00 C ATOM 111 C ASN A 8 -1.229 -1.330 -13.780 1.00 0.00 C ATOM 112 O ASN A 8 -0.458 -2.166 -14.248 1.00 0.00 O ATOM 113 CB ASN A 8 -3.183 -0.276 -14.992 1.00 0.00 C ATOM 114 CG ASN A 8 -2.481 -0.325 -16.345 1.00 0.00 C ATOM 115 OD1 ASN A 8 -2.142 -1.397 -16.840 1.00 0.00 O ATOM 116 ND2 ASN A 8 -2.260 0.841 -16.951 1.00 0.00 N ATOM 0 H ASN A 8 -4.211 -0.668 -12.809 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.909 -2.365 -14.595 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.262 -0.331 -15.139 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.975 0.678 -14.508 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.794 0.864 -17.858 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.557 1.710 -16.508 1.00 0.00 H new ATOM 123 N ALA A 9 -0.810 -0.313 -13.009 1.00 0.00 N ATOM 124 CA ALA A 9 0.586 -0.163 -12.615 1.00 0.00 C ATOM 125 C ALA A 9 1.072 -1.434 -11.929 1.00 0.00 C ATOM 126 O ALA A 9 2.163 -1.915 -12.227 1.00 0.00 O ATOM 127 CB ALA A 9 0.757 1.048 -11.693 1.00 0.00 C ATOM 0 H ALA A 9 -1.426 0.416 -12.649 1.00 0.00 H new ATOM 0 HA ALA A 9 1.188 0.004 -13.508 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.805 1.144 -11.409 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.438 1.950 -12.215 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.150 0.913 -10.798 1.00 0.00 H new ATOM 133 N LEU A 10 0.266 -1.961 -10.997 1.00 0.00 N ATOM 134 CA LEU A 10 0.575 -3.189 -10.278 1.00 0.00 C ATOM 135 C LEU A 10 0.842 -4.362 -11.226 1.00 0.00 C ATOM 136 O LEU A 10 1.899 -4.980 -11.146 1.00 0.00 O ATOM 137 CB LEU A 10 -0.578 -3.515 -9.331 1.00 0.00 C ATOM 138 CG LEU A 10 -0.555 -2.779 -7.979 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.413 -1.601 -7.914 1.00 0.00 C ATOM 140 CD2 LEU A 10 -1.945 -2.233 -7.655 1.00 0.00 C ATOM 0 H LEU A 10 -0.622 -1.539 -10.725 1.00 0.00 H new ATOM 0 HA LEU A 10 1.491 -3.032 -9.709 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.516 -3.282 -9.835 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.576 -4.588 -9.141 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.221 -3.528 -7.261 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.363 -1.143 -6.926 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.428 -1.953 -8.099 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.141 -0.864 -8.670 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.918 -1.714 -6.697 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.254 -1.538 -8.435 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.656 -3.057 -7.601 1.00 0.00 H new ATOM 152 N MET A 11 -0.098 -4.674 -12.125 1.00 0.00 N ATOM 153 CA MET A 11 0.068 -5.773 -13.067 1.00 0.00 C ATOM 154 C MET A 11 1.342 -5.612 -13.883 1.00 0.00 C ATOM 155 O MET A 11 2.168 -6.524 -13.946 1.00 0.00 O ATOM 156 CB MET A 11 -1.142 -5.861 -14.004 1.00 0.00 C ATOM 157 CG MET A 11 -2.405 -6.203 -13.218 1.00 0.00 C ATOM 158 SD MET A 11 -2.296 -7.768 -12.316 1.00 0.00 S ATOM 159 CE MET A 11 -3.748 -7.547 -11.272 1.00 0.00 C ATOM 0 H MET A 11 -0.983 -4.175 -12.216 1.00 0.00 H new ATOM 0 HA MET A 11 0.144 -6.695 -12.491 1.00 0.00 H new ATOM 0 HB2 MET A 11 -1.276 -4.912 -14.524 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.964 -6.620 -14.766 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.612 -5.400 -12.511 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.250 -6.248 -13.905 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.867 -8.416 -10.625 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.624 -6.653 -10.660 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.633 -7.438 -11.898 1.00 0.00 H new ATOM 169 N GLN A 12 1.500 -4.446 -14.509 1.00 0.00 N ATOM 170 CA GLN A 12 2.653 -4.144 -15.336 1.00 0.00 C ATOM 171 C GLN A 12 3.941 -4.317 -14.540 1.00 0.00 C ATOM 172 O GLN A 12 4.895 -4.943 -15.002 1.00 0.00 O ATOM 173 CB GLN A 12 2.485 -2.727 -15.867 1.00 0.00 C ATOM 174 CG GLN A 12 3.540 -2.449 -16.924 1.00 0.00 C ATOM 175 CD GLN A 12 3.390 -3.353 -18.142 1.00 0.00 C ATOM 176 OE1 GLN A 12 2.286 -3.560 -18.641 1.00 0.00 O ATOM 177 NE2 GLN A 12 4.500 -3.897 -18.634 1.00 0.00 N ATOM 0 H GLN A 12 0.824 -3.684 -14.452 1.00 0.00 H new ATOM 0 HA GLN A 12 2.721 -4.833 -16.178 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.489 -2.603 -16.292 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.575 -2.009 -15.051 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.472 -1.407 -17.237 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.531 -2.588 -16.491 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.400 -3.704 -18.195 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.451 -4.507 -19.450 1.00 0.00 H new ATOM 186 N LEU A 13 3.960 -3.756 -13.326 1.00 0.00 N ATOM 187 CA LEU A 13 5.065 -3.898 -12.403 1.00 0.00 C ATOM 188 C LEU A 13 5.366 -5.371 -12.141 1.00 0.00 C ATOM 189 O LEU A 13 6.513 -5.797 -12.248 1.00 0.00 O ATOM 190 CB LEU A 13 4.731 -3.179 -11.101 1.00 0.00 C ATOM 191 CG LEU A 13 5.803 -3.437 -10.040 1.00 0.00 C ATOM 192 CD1 LEU A 13 7.163 -2.859 -10.467 1.00 0.00 C ATOM 193 CD2 LEU A 13 5.312 -2.819 -8.738 1.00 0.00 C ATOM 0 H LEU A 13 3.195 -3.187 -12.963 1.00 0.00 H new ATOM 0 HA LEU A 13 5.956 -3.450 -12.843 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.647 -2.108 -11.285 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.762 -3.517 -10.733 1.00 0.00 H new ATOM 0 HG LEU A 13 5.960 -4.508 -9.909 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.903 -3.059 -9.692 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.480 -3.325 -11.400 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.071 -1.783 -10.612 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.053 -2.983 -7.955 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.163 -1.748 -8.877 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.369 -3.282 -8.448 1.00 0.00 H new ATOM 205 N ASN A 14 4.341 -6.156 -11.803 1.00 0.00 N ATOM 206 CA ASN A 14 4.504 -7.570 -11.518 1.00 0.00 C ATOM 207 C ASN A 14 5.175 -8.268 -12.700 1.00 0.00 C ATOM 208 O ASN A 14 6.040 -9.119 -12.510 1.00 0.00 O ATOM 209 CB ASN A 14 3.140 -8.183 -11.191 1.00 0.00 C ATOM 210 CG ASN A 14 2.539 -7.629 -9.903 1.00 0.00 C ATOM 211 OD1 ASN A 14 3.248 -7.110 -9.046 1.00 0.00 O ATOM 212 ND2 ASN A 14 1.223 -7.743 -9.760 1.00 0.00 N ATOM 0 H ASN A 14 3.380 -5.824 -11.721 1.00 0.00 H new ATOM 0 HA ASN A 14 5.151 -7.704 -10.651 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.454 -7.995 -12.017 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.244 -9.264 -11.103 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.769 -7.393 -8.916 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.666 -8.181 -10.494 1.00 0.00 H new ATOM 219 N GLU A 15 4.765 -7.899 -13.916 1.00 0.00 N ATOM 220 CA GLU A 15 5.370 -8.402 -15.138 1.00 0.00 C ATOM 221 C GLU A 15 6.875 -8.146 -15.149 1.00 0.00 C ATOM 222 O GLU A 15 7.669 -9.078 -15.238 1.00 0.00 O ATOM 223 CB GLU A 15 4.685 -7.752 -16.343 1.00 0.00 C ATOM 224 CG GLU A 15 5.028 -8.527 -17.615 1.00 0.00 C ATOM 225 CD GLU A 15 4.467 -7.846 -18.865 1.00 0.00 C ATOM 226 OE1 GLU A 15 3.364 -7.259 -18.779 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 5.154 -7.920 -19.910 1.00 0.00 O ATOM 0 H GLU A 15 4.002 -7.241 -14.074 1.00 0.00 H new ATOM 0 HA GLU A 15 5.230 -9.482 -15.191 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.605 -7.738 -16.195 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.007 -6.715 -16.440 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.111 -8.617 -17.705 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.629 -9.539 -17.543 1.00 0.00 H new ATOM 296 N LEU A 20 13.863 -6.718 -9.480 1.00 0.00 N ATOM 297 CA LEU A 20 13.966 -5.382 -8.900 1.00 0.00 C ATOM 298 C LEU A 20 13.666 -5.292 -7.409 1.00 0.00 C ATOM 299 O LEU A 20 13.233 -6.263 -6.790 1.00 0.00 O ATOM 300 CB LEU A 20 13.221 -4.364 -9.758 1.00 0.00 C ATOM 301 CG LEU A 20 11.756 -4.052 -9.437 1.00 0.00 C ATOM 302 CD1 LEU A 20 10.946 -5.282 -9.054 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.633 -3.036 -8.304 1.00 0.00 C ATOM 0 HA LEU A 20 15.023 -5.118 -8.927 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.775 -3.426 -9.711 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.265 -4.709 -10.791 1.00 0.00 H new ATOM 0 HG LEU A 20 11.351 -3.643 -10.362 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.918 -4.989 -8.840 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.955 -5.995 -9.878 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.383 -5.745 -8.169 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.580 -2.839 -8.104 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.105 -3.434 -7.406 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.127 -2.108 -8.592 1.00 0.00 H new ATOM 315 N GLN A 21 13.907 -4.104 -6.833 1.00 0.00 N ATOM 316 CA GLN A 21 13.861 -3.907 -5.390 1.00 0.00 C ATOM 317 C GLN A 21 13.095 -2.645 -4.989 1.00 0.00 C ATOM 318 O GLN A 21 13.280 -1.587 -5.588 1.00 0.00 O ATOM 319 CB GLN A 21 15.289 -3.835 -4.858 1.00 0.00 C ATOM 320 CG GLN A 21 16.167 -4.929 -5.470 1.00 0.00 C ATOM 321 CD GLN A 21 17.498 -5.082 -4.738 1.00 0.00 C ATOM 322 OE1 GLN A 21 17.697 -4.544 -3.649 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.425 -5.823 -5.335 1.00 0.00 N ATOM 0 H GLN A 21 14.138 -3.261 -7.359 1.00 0.00 H new ATOM 0 HA GLN A 21 13.326 -4.751 -4.955 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.714 -2.857 -5.083 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.281 -3.937 -3.773 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.631 -5.878 -5.446 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.356 -4.696 -6.518 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.229 -6.256 -6.238 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.333 -5.959 -4.891 1.00 0.00 H new ATOM 332 N TYR A 22 12.237 -2.759 -3.969 1.00 0.00 N ATOM 333 CA TYR A 22 11.497 -1.620 -3.416 1.00 0.00 C ATOM 334 C TYR A 22 12.107 -1.204 -2.075 1.00 0.00 C ATOM 335 O TYR A 22 12.405 -2.045 -1.225 1.00 0.00 O ATOM 336 CB TYR A 22 10.010 -1.968 -3.244 1.00 0.00 C ATOM 337 CG TYR A 22 9.176 -1.648 -4.462 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.350 -2.421 -5.621 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.247 -0.593 -4.445 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.649 -2.105 -6.790 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.572 -0.249 -5.626 1.00 0.00 C ATOM 342 CZ TYR A 22 7.791 -0.990 -6.804 1.00 0.00 C ATOM 343 OH TYR A 22 7.173 -0.634 -7.962 1.00 0.00 O ATOM 0 H TYR A 22 12.036 -3.644 -3.504 1.00 0.00 H new ATOM 0 HA TYR A 22 11.571 -0.785 -4.113 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.917 -3.030 -3.017 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.613 -1.423 -2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.027 -3.262 -5.610 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.054 -0.052 -3.530 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.766 -2.713 -7.675 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.885 0.584 -5.632 1.00 0.00 H new ATOM 0 HH TYR A 22 7.736 -0.884 -8.724 1.00 0.00 H new ATOM 353 N MET A 23 12.280 0.108 -1.902 1.00 0.00 N ATOM 354 CA MET A 23 12.854 0.739 -0.718 1.00 0.00 C ATOM 355 C MET A 23 11.812 1.619 -0.036 1.00 0.00 C ATOM 356 O MET A 23 11.059 2.305 -0.726 1.00 0.00 O ATOM 357 CB MET A 23 14.010 1.661 -1.106 1.00 0.00 C ATOM 358 CG MET A 23 14.890 1.180 -2.256 1.00 0.00 C ATOM 359 SD MET A 23 16.179 -0.010 -1.824 1.00 0.00 S ATOM 360 CE MET A 23 17.011 0.011 -3.427 1.00 0.00 C ATOM 0 H MET A 23 12.012 0.786 -2.615 1.00 0.00 H new ATOM 0 HA MET A 23 13.196 -0.059 -0.059 1.00 0.00 H new ATOM 0 HB2 MET A 23 13.599 2.635 -1.372 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.641 1.810 -0.229 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.249 0.731 -3.015 1.00 0.00 H new ATOM 0 HG3 MET A 23 15.364 2.049 -2.712 1.00 0.00 H new ATOM 0 HE1 MET A 23 16.939 -0.974 -3.887 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.537 0.749 -4.073 1.00 0.00 H new ATOM 0 HE3 MET A 23 18.061 0.271 -3.289 1.00 0.00 H new ATOM 370 N LEU A 24 11.745 1.614 1.298 1.00 0.00 N ATOM 371 CA LEU A 24 10.871 2.540 2.007 1.00 0.00 C ATOM 372 C LEU A 24 11.700 3.652 2.639 1.00 0.00 C ATOM 373 O LEU A 24 12.671 3.402 3.353 1.00 0.00 O ATOM 374 CB LEU A 24 10.031 1.790 3.043 1.00 0.00 C ATOM 375 CG LEU A 24 8.936 2.646 3.700 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.457 3.471 4.879 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.194 3.567 2.739 1.00 0.00 C ATOM 0 H LEU A 24 12.280 0.986 1.899 1.00 0.00 H new ATOM 0 HA LEU A 24 10.179 3.001 1.302 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.566 0.929 2.563 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.691 1.404 3.820 1.00 0.00 H new ATOM 0 HG LEU A 24 8.222 1.906 4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.640 4.055 5.303 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.859 2.803 5.641 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.243 4.143 4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.440 4.133 3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.901 4.256 2.277 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.709 2.971 1.965 1.00 0.00 H new ATOM 389 N LEU A 25 11.281 4.883 2.344 1.00 0.00 N ATOM 390 CA LEU A 25 11.786 6.131 2.891 1.00 0.00 C ATOM 391 C LEU A 25 10.567 6.863 3.438 1.00 0.00 C ATOM 392 O LEU A 25 9.461 6.343 3.324 1.00 0.00 O ATOM 393 CB LEU A 25 12.493 6.949 1.799 1.00 0.00 C ATOM 394 CG LEU A 25 13.621 6.185 1.099 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.178 7.037 -0.041 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.753 5.873 2.076 1.00 0.00 C ATOM 0 H LEU A 25 10.530 5.039 1.672 1.00 0.00 H new ATOM 0 HA LEU A 25 12.526 5.965 3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.759 7.259 1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.901 7.857 2.243 1.00 0.00 H new ATOM 0 HG LEU A 25 13.216 5.249 0.714 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.981 6.496 -0.541 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.384 7.251 -0.757 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.567 7.973 0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.543 5.330 1.557 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.155 6.804 2.476 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.370 5.262 2.893 1.00 0.00 H new ATOM 408 N SER A 26 10.779 8.049 4.019 1.00 0.00 N ATOM 409 CA SER A 26 9.871 8.814 4.883 1.00 0.00 C ATOM 410 C SER A 26 8.685 8.125 5.536 1.00 0.00 C ATOM 411 O SER A 26 8.191 7.057 5.195 1.00 0.00 O ATOM 412 CB SER A 26 9.263 9.981 4.136 1.00 0.00 C ATOM 413 OG SER A 26 8.815 10.980 5.026 1.00 0.00 O ATOM 0 H SER A 26 11.663 8.540 3.886 1.00 0.00 H new ATOM 0 HA SER A 26 10.565 9.064 5.685 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.001 10.403 3.453 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.429 9.632 3.528 1.00 0.00 H new ATOM 0 HG SER A 26 7.861 10.851 5.209 1.00 0.00 H new ATOM 419 N GLN A 27 8.234 8.835 6.554 1.00 0.00 N ATOM 420 CA GLN A 27 7.271 8.394 7.508 1.00 0.00 C ATOM 421 C GLN A 27 7.200 9.459 8.602 1.00 0.00 C ATOM 422 O GLN A 27 7.707 9.267 9.706 1.00 0.00 O ATOM 423 CB GLN A 27 7.601 6.983 7.991 1.00 0.00 C ATOM 424 CG GLN A 27 6.927 6.601 9.310 1.00 0.00 C ATOM 425 CD GLN A 27 5.570 7.268 9.534 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.253 7.693 10.639 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.751 7.370 8.491 1.00 0.00 N ATOM 0 H GLN A 27 8.557 9.786 6.734 1.00 0.00 H new ATOM 0 HA GLN A 27 6.273 8.297 7.080 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.304 6.269 7.223 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.681 6.894 8.108 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.797 5.519 9.339 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.590 6.865 10.134 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.037 7.009 7.581 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.837 7.809 8.601 1.00 0.00 H new ATOM 436 N THR A 28 6.566 10.588 8.292 1.00 0.00 N ATOM 437 CA THR A 28 6.484 11.699 9.231 1.00 0.00 C ATOM 438 C THR A 28 5.371 12.654 8.818 1.00 0.00 C ATOM 439 O THR A 28 4.911 12.627 7.675 1.00 0.00 O ATOM 440 CB THR A 28 7.841 12.414 9.316 1.00 0.00 C ATOM 441 OG1 THR A 28 7.749 13.570 10.121 1.00 0.00 O ATOM 442 CG2 THR A 28 8.341 12.814 7.929 1.00 0.00 C ATOM 0 H THR A 28 6.103 10.755 7.399 1.00 0.00 H new ATOM 0 HA THR A 28 6.243 11.319 10.224 1.00 0.00 H new ATOM 0 HB THR A 28 8.547 11.714 9.763 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.624 14.009 10.164 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.303 13.318 8.020 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.455 11.922 7.312 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.622 13.487 7.463 1.00 0.00 H new ATOM 450 N GLY A 29 4.941 13.497 9.759 1.00 0.00 N ATOM 451 CA GLY A 29 3.819 14.393 9.565 1.00 0.00 C ATOM 452 C GLY A 29 2.932 14.346 10.804 1.00 0.00 C ATOM 453 O GLY A 29 3.377 13.914 11.869 1.00 0.00 O ATOM 0 H GLY A 29 5.371 13.571 10.681 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.173 15.409 9.393 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.250 14.100 8.683 1.00 0.00 H new ATOM 457 N PRO A 30 1.675 14.784 10.685 1.00 0.00 N ATOM 458 CA PRO A 30 0.696 14.679 11.747 1.00 0.00 C ATOM 459 C PRO A 30 0.302 13.212 11.911 1.00 0.00 C ATOM 460 O PRO A 30 0.590 12.382 11.050 1.00 0.00 O ATOM 461 CB PRO A 30 -0.488 15.534 11.297 1.00 0.00 C ATOM 462 CG PRO A 30 -0.399 15.452 9.775 1.00 0.00 C ATOM 463 CD PRO A 30 1.108 15.401 9.503 1.00 0.00 C ATOM 0 HA PRO A 30 1.070 15.023 12.711 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.435 15.143 11.669 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.405 16.561 11.653 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.906 14.567 9.391 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.863 16.316 9.299 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.329 14.819 8.608 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.515 16.399 9.343 1.00 0.00 H new ATOM 471 N VAL A 31 -0.365 12.890 13.024 1.00 0.00 N ATOM 472 CA VAL A 31 -0.694 11.511 13.364 1.00 0.00 C ATOM 473 C VAL A 31 -1.705 10.883 12.408 1.00 0.00 C ATOM 474 O VAL A 31 -1.933 9.679 12.471 1.00 0.00 O ATOM 475 CB VAL A 31 -1.191 11.456 14.813 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.688 11.763 14.894 1.00 0.00 C ATOM 477 CG2 VAL A 31 -0.883 10.091 15.429 1.00 0.00 C ATOM 0 H VAL A 31 -0.688 13.575 13.707 1.00 0.00 H new ATOM 0 HA VAL A 31 0.214 10.916 13.262 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.664 12.221 15.383 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.013 11.717 15.933 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.877 12.761 14.499 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.242 11.030 14.308 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.242 10.067 16.458 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.381 9.311 14.853 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.194 9.920 15.416 1.00 0.00 H new ATOM 487 N HIS A 32 -2.319 11.676 11.523 1.00 0.00 N ATOM 488 CA HIS A 32 -3.388 11.181 10.672 1.00 0.00 C ATOM 489 C HIS A 32 -3.158 11.482 9.191 1.00 0.00 C ATOM 490 O HIS A 32 -3.972 11.099 8.354 1.00 0.00 O ATOM 491 CB HIS A 32 -4.724 11.715 11.194 1.00 0.00 C ATOM 492 CG HIS A 32 -4.808 13.217 11.309 1.00 0.00 C ATOM 493 ND1 HIS A 32 -5.073 13.917 12.492 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.647 14.108 10.286 1.00 0.00 C ATOM 495 CE1 HIS A 32 -5.058 15.215 12.146 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.805 15.361 10.833 1.00 0.00 N ATOM 0 H HIS A 32 -2.089 12.660 11.383 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.404 10.092 10.724 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.519 11.371 10.533 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.914 11.279 12.175 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.437 13.875 9.252 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.227 16.033 12.831 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.741 16.246 10.330 1.00 0.00 H new ATOM 504 N ALA A 33 -2.060 12.163 8.851 1.00 0.00 N ATOM 505 CA ALA A 33 -1.631 12.284 7.467 1.00 0.00 C ATOM 506 C ALA A 33 -0.118 12.045 7.403 1.00 0.00 C ATOM 507 O ALA A 33 0.666 12.990 7.307 1.00 0.00 O ATOM 508 CB ALA A 33 -2.033 13.646 6.898 1.00 0.00 C ATOM 0 H ALA A 33 -1.455 12.638 9.521 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.125 11.535 6.848 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.704 13.719 5.861 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.117 13.754 6.943 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.565 14.437 7.484 1.00 0.00 H new ATOM 514 N PRO A 34 0.296 10.773 7.454 1.00 0.00 N ATOM 515 CA PRO A 34 1.690 10.357 7.434 1.00 0.00 C ATOM 516 C PRO A 34 2.255 10.404 6.019 1.00 0.00 C ATOM 517 O PRO A 34 1.590 9.961 5.083 1.00 0.00 O ATOM 518 CB PRO A 34 1.674 8.920 7.944 1.00 0.00 C ATOM 519 CG PRO A 34 0.332 8.392 7.442 1.00 0.00 C ATOM 520 CD PRO A 34 -0.579 9.615 7.549 1.00 0.00 C ATOM 0 HA PRO A 34 2.316 11.012 8.041 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.509 8.342 7.548 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.744 8.877 9.031 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.399 8.027 6.417 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.030 7.564 8.052 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.322 9.620 6.751 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.125 9.614 8.492 1.00 0.00 H new ATOM 528 N LEU A 35 3.469 10.932 5.849 1.00 0.00 N ATOM 529 CA LEU A 35 4.095 10.929 4.534 1.00 0.00 C ATOM 530 C LEU A 35 5.167 9.855 4.453 1.00 0.00 C ATOM 531 O LEU A 35 6.140 9.842 5.216 1.00 0.00 O ATOM 532 CB LEU A 35 4.698 12.303 4.223 1.00 0.00 C ATOM 533 CG LEU A 35 5.246 12.471 2.800 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.616 11.828 2.611 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.281 11.934 1.754 1.00 0.00 C ATOM 0 H LEU A 35 4.025 11.358 6.591 1.00 0.00 H new ATOM 0 HA LEU A 35 3.327 10.709 3.792 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.936 13.063 4.393 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.504 12.496 4.930 1.00 0.00 H new ATOM 0 HG LEU A 35 5.359 13.546 2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.951 11.980 1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.330 12.284 3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.548 10.760 2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.707 12.072 0.760 1.00 0.00 H new ATOM 0 HD22 LEU A 35 4.108 10.872 1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.335 12.472 1.821 1.00 0.00 H new ATOM 547 N PHE A 36 4.932 8.963 3.487 1.00 0.00 N ATOM 548 CA PHE A 36 5.774 7.830 3.156 1.00 0.00 C ATOM 549 C PHE A 36 6.252 7.995 1.724 1.00 0.00 C ATOM 550 O PHE A 36 5.467 8.345 0.842 1.00 0.00 O ATOM 551 CB PHE A 36 4.983 6.523 3.243 1.00 0.00 C ATOM 552 CG PHE A 36 4.661 6.009 4.623 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.487 6.416 5.269 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.536 5.109 5.254 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.170 5.897 6.530 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.216 4.592 6.515 1.00 0.00 C ATOM 557 CZ PHE A 36 4.025 4.974 7.146 1.00 0.00 C ATOM 0 H PHE A 36 4.107 9.022 2.890 1.00 0.00 H new ATOM 0 HA PHE A 36 6.608 7.792 3.857 1.00 0.00 H new ATOM 0 HB2 PHE A 36 4.045 6.658 2.704 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.545 5.751 2.717 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.828 7.129 4.796 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.454 4.816 4.767 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.264 6.209 7.029 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.887 3.899 7.001 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.766 4.557 8.108 1.00 0.00 H new ATOM 567 N VAL A 37 7.537 7.745 1.486 1.00 0.00 N ATOM 568 CA VAL A 37 8.074 7.815 0.140 1.00 0.00 C ATOM 569 C VAL A 37 8.824 6.530 -0.143 1.00 0.00 C ATOM 570 O VAL A 37 9.774 6.191 0.552 1.00 0.00 O ATOM 571 CB VAL A 37 8.971 9.044 -0.053 1.00 0.00 C ATOM 572 CG1 VAL A 37 8.124 10.285 -0.273 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.806 9.392 1.155 1.00 0.00 C ATOM 0 H VAL A 37 8.217 7.495 2.204 1.00 0.00 H new ATOM 0 HA VAL A 37 7.254 7.925 -0.570 1.00 0.00 H new ATOM 0 HB VAL A 37 9.607 8.778 -0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.774 11.150 -0.408 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.507 10.152 -1.162 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.482 10.446 0.593 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.412 10.272 0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.152 9.602 2.001 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.458 8.554 1.400 1.00 0.00 H new ATOM 583 N MET A 38 8.397 5.806 -1.172 1.00 0.00 N ATOM 584 CA MET A 38 9.042 4.557 -1.509 1.00 0.00 C ATOM 585 C MET A 38 9.886 4.811 -2.746 1.00 0.00 C ATOM 586 O MET A 38 9.416 5.451 -3.685 1.00 0.00 O ATOM 587 CB MET A 38 8.000 3.469 -1.766 1.00 0.00 C ATOM 588 CG MET A 38 7.341 3.172 -0.424 1.00 0.00 C ATOM 589 SD MET A 38 6.276 1.716 -0.346 1.00 0.00 S ATOM 590 CE MET A 38 7.497 0.526 0.257 1.00 0.00 C ATOM 0 H MET A 38 7.617 6.064 -1.776 1.00 0.00 H new ATOM 0 HA MET A 38 9.669 4.207 -0.688 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.262 3.804 -2.495 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.468 2.573 -2.175 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.127 3.059 0.323 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.750 4.041 -0.136 1.00 0.00 H new ATOM 0 HE1 MET A 38 7.164 -0.486 0.026 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.456 0.712 -0.227 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.608 0.634 1.336 1.00 0.00 H new ATOM 600 N SER A 39 11.124 4.317 -2.755 1.00 0.00 N ATOM 601 CA SER A 39 11.981 4.449 -3.911 1.00 0.00 C ATOM 602 C SER A 39 12.220 3.055 -4.455 1.00 0.00 C ATOM 603 O SER A 39 12.487 2.124 -3.702 1.00 0.00 O ATOM 604 CB SER A 39 13.257 5.215 -3.559 1.00 0.00 C ATOM 605 OG SER A 39 14.129 4.443 -2.765 1.00 0.00 O ATOM 0 H SER A 39 11.547 3.823 -1.969 1.00 0.00 H new ATOM 0 HA SER A 39 11.515 5.045 -4.695 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.767 5.512 -4.475 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.996 6.131 -3.028 1.00 0.00 H new ATOM 0 HG SER A 39 14.934 4.964 -2.561 1.00 0.00 H new ATOM 611 N VAL A 40 12.122 2.901 -5.772 1.00 0.00 N ATOM 612 CA VAL A 40 12.238 1.599 -6.400 1.00 0.00 C ATOM 613 C VAL A 40 13.442 1.581 -7.329 1.00 0.00 C ATOM 614 O VAL A 40 13.650 2.526 -8.087 1.00 0.00 O ATOM 615 CB VAL A 40 10.927 1.255 -7.113 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.595 2.282 -8.188 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.042 -0.116 -7.769 1.00 0.00 C ATOM 0 H VAL A 40 11.962 3.669 -6.424 1.00 0.00 H new ATOM 0 HA VAL A 40 12.406 0.827 -5.649 1.00 0.00 H new ATOM 0 HB VAL A 40 10.133 1.256 -6.367 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.659 2.009 -8.675 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.493 3.267 -7.731 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.395 2.306 -8.928 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.107 -0.357 -8.275 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.855 -0.105 -8.495 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.246 -0.868 -7.007 1.00 0.00 H new ATOM 627 N GLU A 41 14.229 0.504 -7.266 1.00 0.00 N ATOM 628 CA GLU A 41 15.482 0.390 -7.993 1.00 0.00 C ATOM 629 C GLU A 41 15.457 -0.783 -8.958 1.00 0.00 C ATOM 630 O GLU A 41 15.187 -1.924 -8.573 1.00 0.00 O ATOM 631 CB GLU A 41 16.619 0.206 -6.984 1.00 0.00 C ATOM 632 CG GLU A 41 17.957 -0.026 -7.686 1.00 0.00 C ATOM 633 CD GLU A 41 19.079 -0.173 -6.665 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.674 0.866 -6.301 1.00 0.00 O ATOM 635 OE2 GLU A 41 19.338 -1.324 -6.253 1.00 0.00 O1- ATOM 0 H GLU A 41 14.007 -0.317 -6.702 1.00 0.00 H new ATOM 0 HA GLU A 41 15.634 1.298 -8.577 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.689 1.088 -6.348 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.397 -0.640 -6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.900 -0.923 -8.303 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.173 0.808 -8.354 1.00 0.00 H new ATOM 642 N VAL A 42 15.745 -0.463 -10.221 1.00 0.00 N ATOM 643 CA VAL A 42 15.910 -1.424 -11.291 1.00 0.00 C ATOM 644 C VAL A 42 17.141 -1.038 -12.101 1.00 0.00 C ATOM 645 O VAL A 42 17.285 0.129 -12.450 1.00 0.00 O ATOM 646 CB VAL A 42 14.700 -1.409 -12.229 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.671 -2.740 -12.969 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.369 -1.167 -11.514 1.00 0.00 C ATOM 0 H VAL A 42 15.872 0.502 -10.527 1.00 0.00 H new ATOM 0 HA VAL A 42 16.013 -2.418 -10.856 1.00 0.00 H new ATOM 0 HB VAL A 42 14.814 -0.570 -12.916 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.818 -2.761 -13.647 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.592 -2.859 -13.540 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.583 -3.554 -12.250 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.559 -1.170 -12.243 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.201 -1.956 -10.781 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.398 -0.202 -11.008 1.00 0.00 H new ATOM 658 N ASN A 43 18.025 -1.990 -12.404 1.00 0.00 N ATOM 659 CA ASN A 43 19.171 -1.758 -13.281 1.00 0.00 C ATOM 660 C ASN A 43 20.027 -0.538 -12.900 1.00 0.00 C ATOM 661 O ASN A 43 20.779 -0.037 -13.734 1.00 0.00 O ATOM 662 CB ASN A 43 18.649 -1.679 -14.722 1.00 0.00 C ATOM 663 CG ASN A 43 18.109 -3.019 -15.197 1.00 0.00 C ATOM 664 OD1 ASN A 43 18.258 -4.037 -14.525 1.00 0.00 O ATOM 665 ND2 ASN A 43 17.473 -3.026 -16.363 1.00 0.00 N ATOM 0 H ASN A 43 17.965 -2.944 -12.047 1.00 0.00 H new ATOM 0 HA ASN A 43 19.862 -2.593 -13.170 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.863 -0.927 -14.784 1.00 0.00 H new ATOM 0 HB3 ASN A 43 19.453 -1.355 -15.383 1.00 0.00 H new ATOM 0 HD21 ASN A 43 17.088 -3.897 -16.729 1.00 0.00 H new ATOM 0 HD22 ASN A 43 17.369 -2.160 -16.892 1.00 0.00 H new ATOM 672 N GLY A 44 19.928 -0.047 -11.657 1.00 0.00 N ATOM 673 CA GLY A 44 20.729 1.076 -11.172 1.00 0.00 C ATOM 674 C GLY A 44 19.995 2.409 -11.286 1.00 0.00 C ATOM 675 O GLY A 44 20.565 3.452 -10.981 1.00 0.00 O ATOM 0 H GLY A 44 19.286 -0.422 -10.959 1.00 0.00 H new ATOM 0 HA2 GLY A 44 21.000 0.902 -10.131 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.658 1.127 -11.739 1.00 0.00 H new ATOM 679 N GLN A 45 18.735 2.375 -11.720 1.00 0.00 N ATOM 680 CA GLN A 45 17.891 3.547 -11.810 1.00 0.00 C ATOM 681 C GLN A 45 16.915 3.464 -10.654 1.00 0.00 C ATOM 682 O GLN A 45 16.308 2.419 -10.430 1.00 0.00 O ATOM 683 CB GLN A 45 17.136 3.521 -13.138 1.00 0.00 C ATOM 684 CG GLN A 45 18.039 4.032 -14.259 1.00 0.00 C ATOM 685 CD GLN A 45 17.403 3.875 -15.634 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.511 3.054 -15.828 1.00 0.00 O ATOM 687 NE2 GLN A 45 17.865 4.668 -16.598 1.00 0.00 N ATOM 0 H GLN A 45 18.274 1.516 -12.021 1.00 0.00 H new ATOM 0 HA GLN A 45 18.471 4.469 -11.764 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.806 2.506 -13.359 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.241 4.139 -13.070 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.269 5.083 -14.086 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.985 3.491 -14.235 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.608 5.337 -16.396 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.476 4.606 -17.539 1.00 0.00 H new ATOM 696 N VAL A 46 16.767 4.568 -9.923 1.00 0.00 N ATOM 697 CA VAL A 46 15.916 4.592 -8.746 1.00 0.00 C ATOM 698 C VAL A 46 14.952 5.760 -8.859 1.00 0.00 C ATOM 699 O VAL A 46 15.348 6.870 -9.213 1.00 0.00 O ATOM 700 CB VAL A 46 16.750 4.673 -7.463 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.856 4.442 -6.245 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.874 3.645 -7.462 1.00 0.00 C ATOM 0 H VAL A 46 17.227 5.455 -10.129 1.00 0.00 H new ATOM 0 HA VAL A 46 15.346 3.665 -8.691 1.00 0.00 H new ATOM 0 HB VAL A 46 17.193 5.668 -7.418 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.456 4.501 -5.337 1.00 0.00 H new ATOM 0 HG12 VAL A 46 15.077 5.204 -6.216 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.396 3.456 -6.313 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.445 3.731 -6.537 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.451 2.643 -7.535 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.532 3.824 -8.313 1.00 0.00 H new ATOM 712 N PHE A 47 13.680 5.501 -8.550 1.00 0.00 N ATOM 713 CA PHE A 47 12.639 6.506 -8.645 1.00 0.00 C ATOM 714 C PHE A 47 11.822 6.506 -7.365 1.00 0.00 C ATOM 715 O PHE A 47 11.457 5.445 -6.860 1.00 0.00 O ATOM 716 CB PHE A 47 11.773 6.230 -9.871 1.00 0.00 C ATOM 717 CG PHE A 47 12.472 6.569 -11.170 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.418 5.692 -11.718 1.00 0.00 C ATOM 719 CD2 PHE A 47 12.169 7.770 -11.825 1.00 0.00 C ATOM 720 CE1 PHE A 47 14.066 6.024 -12.914 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.818 8.100 -13.022 1.00 0.00 C ATOM 722 CZ PHE A 47 13.775 7.232 -13.564 1.00 0.00 C ATOM 0 H PHE A 47 13.351 4.590 -8.229 1.00 0.00 H new ATOM 0 HA PHE A 47 13.078 7.496 -8.764 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.489 5.178 -9.880 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.852 6.808 -9.797 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.647 4.762 -11.219 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.434 8.442 -11.407 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.793 5.347 -13.338 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.580 9.024 -13.527 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.287 7.492 -14.479 1.00 0.00 H new ATOM 732 N GLU A 48 11.540 7.701 -6.845 1.00 0.00 N ATOM 733 CA GLU A 48 10.916 7.881 -5.549 1.00 0.00 C ATOM 734 C GLU A 48 9.508 8.448 -5.725 1.00 0.00 C ATOM 735 O GLU A 48 9.297 9.372 -6.509 1.00 0.00 O ATOM 736 CB GLU A 48 11.793 8.821 -4.722 1.00 0.00 C ATOM 737 CG GLU A 48 11.459 8.704 -3.235 1.00 0.00 C ATOM 738 CD GLU A 48 12.051 9.875 -2.443 1.00 0.00 C ATOM 739 OE1 GLU A 48 13.231 9.770 -2.046 1.00 0.00 O1- ATOM 740 OE2 GLU A 48 11.314 10.865 -2.246 1.00 0.00 O ATOM 0 H GLU A 48 11.744 8.578 -7.324 1.00 0.00 H new ATOM 0 HA GLU A 48 10.824 6.927 -5.031 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.844 8.582 -4.884 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.646 9.849 -5.053 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.377 8.681 -3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.848 7.763 -2.845 1.00 0.00 H new ATOM 747 N GLY A 49 8.542 7.891 -4.992 1.00 0.00 N ATOM 748 CA GLY A 49 7.145 8.308 -5.064 1.00 0.00 C ATOM 749 C GLY A 49 6.588 8.564 -3.670 1.00 0.00 C ATOM 750 O GLY A 49 6.820 7.767 -2.762 1.00 0.00 O ATOM 0 H GLY A 49 8.710 7.134 -4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.061 9.212 -5.667 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.555 7.538 -5.561 1.00 0.00 H new ATOM 754 N SER A 50 5.859 9.676 -3.506 1.00 0.00 N ATOM 755 CA SER A 50 5.324 10.090 -2.214 1.00 0.00 C ATOM 756 C SER A 50 3.825 9.832 -2.132 1.00 0.00 C ATOM 757 O SER A 50 3.053 10.272 -2.985 1.00 0.00 O ATOM 758 CB SER A 50 5.635 11.570 -1.951 1.00 0.00 C ATOM 759 OG SER A 50 4.971 12.407 -2.878 1.00 0.00 O ATOM 0 H SER A 50 5.627 10.311 -4.270 1.00 0.00 H new ATOM 0 HA SER A 50 5.809 9.493 -1.442 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.331 11.833 -0.938 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.711 11.735 -2.014 1.00 0.00 H new ATOM 0 HG SER A 50 4.122 11.994 -3.142 1.00 0.00 H new ATOM 765 N GLY A 51 3.427 9.111 -1.085 1.00 0.00 N ATOM 766 CA GLY A 51 2.038 8.794 -0.818 1.00 0.00 C ATOM 767 C GLY A 51 1.697 8.981 0.655 1.00 0.00 C ATOM 768 O GLY A 51 2.576 8.895 1.517 1.00 0.00 O ATOM 0 H GLY A 51 4.073 8.729 -0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.395 9.431 -1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.836 7.764 -1.112 1.00 0.00 H new ATOM 772 N PRO A 52 0.421 9.234 0.956 1.00 0.00 N ATOM 773 CA PRO A 52 -0.082 9.129 2.300 1.00 0.00 C ATOM 774 C PRO A 52 -0.157 7.634 2.550 1.00 0.00 C ATOM 775 O PRO A 52 -0.627 6.899 1.683 1.00 0.00 O ATOM 776 CB PRO A 52 -1.483 9.725 2.283 1.00 0.00 C ATOM 777 CG PRO A 52 -1.938 9.414 0.861 1.00 0.00 C ATOM 778 CD PRO A 52 -0.651 9.603 0.051 1.00 0.00 C ATOM 0 HA PRO A 52 0.519 9.634 3.056 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.132 9.266 3.029 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.474 10.796 2.484 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.328 8.400 0.772 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.728 10.089 0.531 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.649 8.974 -0.839 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.545 10.634 -0.286 1.00 0.00 H new ATOM 786 N THR A 53 0.296 7.177 3.717 1.00 0.00 N ATOM 787 CA THR A 53 0.350 5.749 3.999 1.00 0.00 C ATOM 788 C THR A 53 1.319 5.050 3.034 1.00 0.00 C ATOM 789 O THR A 53 1.762 5.641 2.048 1.00 0.00 O ATOM 790 CB THR A 53 -1.065 5.144 3.971 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.425 4.747 2.670 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.125 6.087 4.534 1.00 0.00 C ATOM 0 H THR A 53 0.628 7.773 4.476 1.00 0.00 H new ATOM 0 HA THR A 53 0.740 5.591 5.005 1.00 0.00 H new ATOM 0 HB THR A 53 -1.028 4.267 4.618 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.541 5.540 2.106 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.102 5.605 4.488 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.886 6.325 5.571 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.145 7.005 3.946 1.00 0.00 H new ATOM 800 N LYS A 54 1.664 3.786 3.297 1.00 0.00 N ATOM 801 CA LYS A 54 2.607 3.069 2.437 1.00 0.00 C ATOM 802 C LYS A 54 2.014 2.723 1.071 1.00 0.00 C ATOM 803 O LYS A 54 2.760 2.469 0.128 1.00 0.00 O ATOM 804 CB LYS A 54 3.047 1.772 3.122 1.00 0.00 C ATOM 805 CG LYS A 54 3.915 2.038 4.355 1.00 0.00 C ATOM 806 CD LYS A 54 4.358 0.695 4.935 1.00 0.00 C ATOM 807 CE LYS A 54 5.370 0.899 6.059 1.00 0.00 C ATOM 808 NZ LYS A 54 5.821 -0.394 6.610 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.310 3.246 4.086 1.00 0.00 H new ATOM 0 HA LYS A 54 3.456 3.734 2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.166 1.201 3.416 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.603 1.159 2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.783 2.639 4.084 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.354 2.605 5.098 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.491 0.153 5.314 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.799 0.082 4.149 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.228 1.457 5.683 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.922 1.499 6.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.508 -0.226 7.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.004 -0.914 6.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.269 -0.955 5.857 1.00 0.00 H new ATOM 822 N LYS A 55 0.680 2.715 0.959 1.00 0.00 N ATOM 823 CA LYS A 55 -0.039 2.219 -0.206 1.00 0.00 C ATOM 824 C LYS A 55 0.378 2.894 -1.512 1.00 0.00 C ATOM 825 O LYS A 55 1.140 2.345 -2.305 1.00 0.00 O ATOM 826 CB LYS A 55 -1.538 2.342 0.059 1.00 0.00 C ATOM 827 CG LYS A 55 -2.304 1.408 -0.877 1.00 0.00 C ATOM 828 CD LYS A 55 -3.798 1.554 -0.609 1.00 0.00 C ATOM 829 CE LYS A 55 -4.588 0.518 -1.397 1.00 0.00 C ATOM 830 NZ LYS A 55 -4.252 -0.846 -0.962 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.064 3.062 1.694 1.00 0.00 H new ATOM 0 HA LYS A 55 0.222 1.171 -0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.756 2.091 1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.861 3.372 -0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.082 1.651 -1.916 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.992 0.376 -0.718 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.995 1.436 0.457 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.126 2.556 -0.885 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.656 0.693 -1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.376 0.626 -2.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.019 -1.495 -1.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.367 -1.147 -1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.132 -0.861 0.071 1.00 0.00 H new ATOM 844 N LYS A 56 -0.158 4.104 -1.725 1.00 0.00 N ATOM 845 CA LYS A 56 0.058 4.936 -2.899 1.00 0.00 C ATOM 846 C LYS A 56 1.536 5.213 -3.183 1.00 0.00 C ATOM 847 O LYS A 56 1.898 5.428 -4.340 1.00 0.00 O ATOM 848 CB LYS A 56 -0.745 6.218 -2.663 1.00 0.00 C ATOM 849 CG LYS A 56 -0.760 7.146 -3.883 1.00 0.00 C ATOM 850 CD LYS A 56 0.383 8.162 -3.862 1.00 0.00 C ATOM 851 CE LYS A 56 0.496 8.838 -5.229 1.00 0.00 C ATOM 852 NZ LYS A 56 -0.684 9.674 -5.526 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.782 4.542 -1.047 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.281 4.419 -3.797 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.770 5.956 -2.400 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.324 6.753 -1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.693 6.547 -4.791 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.712 7.676 -3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.204 8.910 -3.089 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.320 7.664 -3.613 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.395 9.454 -5.257 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.607 8.078 -6.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.555 10.142 -6.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.534 9.076 -5.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.795 10.394 -4.784 1.00 0.00 H new ATOM 866 N ALA A 57 2.392 5.207 -2.158 1.00 0.00 N ATOM 867 CA ALA A 57 3.810 5.469 -2.357 1.00 0.00 C ATOM 868 C ALA A 57 4.420 4.515 -3.388 1.00 0.00 C ATOM 869 O ALA A 57 4.891 4.959 -4.439 1.00 0.00 O ATOM 870 CB ALA A 57 4.525 5.388 -1.011 1.00 0.00 C ATOM 0 H ALA A 57 2.126 5.024 -1.190 1.00 0.00 H new ATOM 0 HA ALA A 57 3.936 6.473 -2.762 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.588 5.583 -1.151 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.106 6.130 -0.331 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.392 4.393 -0.588 1.00 0.00 H new ATOM 876 N LYS A 58 4.417 3.213 -3.086 1.00 0.00 N ATOM 877 CA LYS A 58 4.962 2.206 -3.995 1.00 0.00 C ATOM 878 C LYS A 58 4.303 2.283 -5.368 1.00 0.00 C ATOM 879 O LYS A 58 4.967 2.074 -6.377 1.00 0.00 O ATOM 880 CB LYS A 58 4.858 0.806 -3.373 1.00 0.00 C ATOM 881 CG LYS A 58 3.607 0.048 -3.812 1.00 0.00 C ATOM 882 CD LYS A 58 3.324 -1.108 -2.854 1.00 0.00 C ATOM 883 CE LYS A 58 2.186 -1.989 -3.374 1.00 0.00 C ATOM 884 NZ LYS A 58 0.896 -1.272 -3.377 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.042 2.833 -2.217 1.00 0.00 H new ATOM 0 HA LYS A 58 6.021 2.415 -4.148 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.741 0.227 -3.645 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.859 0.896 -2.287 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.753 0.725 -3.838 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.741 -0.334 -4.824 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.225 -1.709 -2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.063 -0.715 -1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.418 -2.324 -4.385 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.104 -2.881 -2.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.141 -1.917 -3.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.687 -0.930 -2.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.950 -0.463 -4.028 1.00 0.00 H new ATOM 898 N LEU A 59 2.998 2.584 -5.401 1.00 0.00 N ATOM 899 CA LEU A 59 2.220 2.690 -6.625 1.00 0.00 C ATOM 900 C LEU A 59 2.851 3.698 -7.579 1.00 0.00 C ATOM 901 O LEU A 59 3.275 3.358 -8.679 1.00 0.00 O ATOM 902 CB LEU A 59 0.772 3.052 -6.249 1.00 0.00 C ATOM 903 CG LEU A 59 -0.213 3.175 -7.420 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.135 4.523 -8.136 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.017 2.075 -8.439 1.00 0.00 C ATOM 0 H LEU A 59 2.451 2.762 -4.559 1.00 0.00 H new ATOM 0 HA LEU A 59 2.211 1.739 -7.157 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.396 2.295 -5.561 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.783 3.998 -5.708 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.205 3.085 -6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.857 4.544 -8.953 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.362 5.323 -7.431 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.869 4.665 -8.536 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.693 2.184 -9.259 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.033 2.145 -8.827 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.123 1.104 -7.964 1.00 0.00 H new ATOM 917 N HIS A 60 2.911 4.953 -7.145 1.00 0.00 N ATOM 918 CA HIS A 60 3.510 6.023 -7.915 1.00 0.00 C ATOM 919 C HIS A 60 4.952 5.678 -8.296 1.00 0.00 C ATOM 920 O HIS A 60 5.353 5.878 -9.442 1.00 0.00 O ATOM 921 CB HIS A 60 3.437 7.315 -7.096 1.00 0.00 C ATOM 922 CG HIS A 60 3.659 8.563 -7.909 1.00 0.00 C ATOM 923 ND1 HIS A 60 4.164 9.766 -7.413 1.00 0.00 N ATOM 924 CD2 HIS A 60 3.398 8.702 -9.244 1.00 0.00 C ATOM 925 CE1 HIS A 60 4.173 10.604 -8.463 1.00 0.00 C ATOM 926 NE2 HIS A 60 3.728 9.995 -9.572 1.00 0.00 N ATOM 0 H HIS A 60 2.541 5.252 -6.243 1.00 0.00 H new ATOM 0 HA HIS A 60 2.962 6.161 -8.847 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.461 7.375 -6.615 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.182 7.273 -6.301 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.009 7.945 -9.909 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.496 11.634 -8.420 1.00 0.00 H new ATOM 0 HE2 HIS A 60 3.648 10.418 -10.497 1.00 0.00 H new ATOM 934 N ALA A 61 5.731 5.162 -7.340 1.00 0.00 N ATOM 935 CA ALA A 61 7.096 4.743 -7.616 1.00 0.00 C ATOM 936 C ALA A 61 7.141 3.725 -8.757 1.00 0.00 C ATOM 937 O ALA A 61 7.969 3.842 -9.655 1.00 0.00 O ATOM 938 CB ALA A 61 7.704 4.166 -6.339 1.00 0.00 C ATOM 0 H ALA A 61 5.435 5.027 -6.373 1.00 0.00 H new ATOM 0 HA ALA A 61 7.680 5.606 -7.936 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.728 3.848 -6.535 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.703 4.928 -5.559 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.115 3.310 -6.010 1.00 0.00 H new ATOM 944 N ALA A 62 6.245 2.733 -8.713 1.00 0.00 N ATOM 945 CA ALA A 62 6.128 1.704 -9.730 1.00 0.00 C ATOM 946 C ALA A 62 5.920 2.314 -11.107 1.00 0.00 C ATOM 947 O ALA A 62 6.617 1.962 -12.048 1.00 0.00 O ATOM 948 CB ALA A 62 4.951 0.785 -9.407 1.00 0.00 C ATOM 0 H ALA A 62 5.573 2.629 -7.953 1.00 0.00 H new ATOM 0 HA ALA A 62 7.056 1.133 -9.737 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.869 0.015 -10.174 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.112 0.315 -8.437 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.031 1.369 -9.379 1.00 0.00 H new ATOM 954 N GLU A 63 4.958 3.237 -11.203 1.00 0.00 N ATOM 955 CA GLU A 63 4.622 3.935 -12.438 1.00 0.00 C ATOM 956 C GLU A 63 5.857 4.618 -13.032 1.00 0.00 C ATOM 957 O GLU A 63 6.199 4.413 -14.200 1.00 0.00 O ATOM 958 CB GLU A 63 3.552 4.980 -12.118 1.00 0.00 C ATOM 959 CG GLU A 63 2.211 4.347 -11.743 1.00 0.00 C ATOM 960 CD GLU A 63 1.351 4.118 -12.983 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.891 3.559 -13.963 1.00 0.00 O ATOM 962 OE2 GLU A 63 0.162 4.501 -12.942 1.00 0.00 O1- ATOM 0 H GLU A 63 4.384 3.521 -10.409 1.00 0.00 H new ATOM 0 HA GLU A 63 4.251 3.220 -13.173 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.896 5.608 -11.297 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.414 5.631 -12.981 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.382 3.399 -11.234 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.682 4.994 -11.043 1.00 0.00 H new ATOM 969 N LYS A 64 6.522 5.439 -12.211 1.00 0.00 N ATOM 970 CA LYS A 64 7.726 6.152 -12.630 1.00 0.00 C ATOM 971 C LYS A 64 8.779 5.180 -13.156 1.00 0.00 C ATOM 972 O LYS A 64 9.132 5.204 -14.333 1.00 0.00 O ATOM 973 CB LYS A 64 8.302 6.951 -11.464 1.00 0.00 C ATOM 974 CG LYS A 64 7.400 8.111 -11.049 1.00 0.00 C ATOM 975 CD LYS A 64 8.091 8.870 -9.918 1.00 0.00 C ATOM 976 CE LYS A 64 7.225 10.044 -9.465 1.00 0.00 C ATOM 977 NZ LYS A 64 7.926 10.871 -8.466 1.00 0.00 N1+ ATOM 0 H LYS A 64 6.242 5.624 -11.248 1.00 0.00 H new ATOM 0 HA LYS A 64 7.450 6.836 -13.433 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.451 6.288 -10.612 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.282 7.338 -11.742 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.218 8.773 -11.896 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.429 7.739 -10.720 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.275 8.199 -9.079 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.062 9.233 -10.254 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.960 10.657 -10.326 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.293 9.669 -9.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 7.230 11.397 -7.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.488 10.258 -7.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.556 11.542 -8.951 1.00 0.00 H new ATOM 991 N ALA A 65 9.278 4.319 -12.266 1.00 0.00 N ATOM 992 CA ALA A 65 10.307 3.353 -12.603 1.00 0.00 C ATOM 993 C ALA A 65 9.917 2.463 -13.772 1.00 0.00 C ATOM 994 O ALA A 65 10.775 2.125 -14.577 1.00 0.00 O ATOM 995 CB ALA A 65 10.666 2.538 -11.370 1.00 0.00 C ATOM 0 H ALA A 65 8.975 4.278 -11.293 1.00 0.00 H new ATOM 0 HA ALA A 65 11.188 3.903 -12.934 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.439 1.813 -11.625 1.00 0.00 H new ATOM 0 HB2 ALA A 65 11.036 3.203 -10.589 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.781 2.013 -11.010 1.00 0.00 H new ATOM 1001 N LEU A 66 8.639 2.079 -13.877 1.00 0.00 N ATOM 1002 CA LEU A 66 8.145 1.312 -15.010 1.00 0.00 C ATOM 1003 C LEU A 66 8.523 2.035 -16.293 1.00 0.00 C ATOM 1004 O LEU A 66 9.261 1.490 -17.114 1.00 0.00 O ATOM 1005 CB LEU A 66 6.617 1.167 -14.877 1.00 0.00 C ATOM 1006 CG LEU A 66 5.864 0.973 -16.198 1.00 0.00 C ATOM 1007 CD1 LEU A 66 6.293 -0.289 -16.931 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.370 0.894 -15.893 1.00 0.00 C ATOM 0 H LEU A 66 7.927 2.294 -13.179 1.00 0.00 H new ATOM 0 HA LEU A 66 8.587 0.316 -15.033 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.404 0.318 -14.227 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.225 2.055 -14.381 1.00 0.00 H new ATOM 0 HG LEU A 66 6.094 1.818 -16.847 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.730 -0.380 -17.860 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.358 -0.235 -17.156 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.099 -1.158 -16.303 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.816 0.756 -16.821 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.179 0.052 -15.227 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.048 1.817 -15.412 1.00 0.00 H new ATOM 1020 N ARG A 67 8.024 3.262 -16.475 1.00 0.00 N ATOM 1021 CA ARG A 67 8.262 3.994 -17.706 1.00 0.00 C ATOM 1022 C ARG A 67 9.743 4.234 -17.959 1.00 0.00 C ATOM 1023 O ARG A 67 10.184 4.185 -19.108 1.00 0.00 O ATOM 1024 CB ARG A 67 7.450 5.279 -17.694 1.00 0.00 C ATOM 1025 CG ARG A 67 5.979 4.878 -17.692 1.00 0.00 C ATOM 1026 CD ARG A 67 5.098 6.112 -17.779 1.00 0.00 C ATOM 1027 NE ARG A 67 3.673 5.758 -17.834 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.988 5.174 -16.845 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.573 4.849 -15.696 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.695 4.904 -17.001 1.00 0.00 N ATOM 0 H ARG A 67 7.458 3.759 -15.787 1.00 0.00 H new ATOM 0 HA ARG A 67 7.927 3.386 -18.546 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.688 5.877 -16.814 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.682 5.890 -18.567 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.774 4.216 -18.533 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.748 4.321 -16.784 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.281 6.752 -16.916 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.365 6.688 -18.665 1.00 0.00 H new ATOM 0 HE ARG A 67 3.167 5.974 -18.693 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.564 5.045 -15.555 1.00 0.00 H new ATOM 0 HH12 ARG A 67 3.031 4.404 -14.955 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.226 5.142 -17.875 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.172 4.459 -16.247 1.00 0.00 H new ATOM 1044 N SER A 68 10.514 4.492 -16.901 1.00 0.00 N ATOM 1045 CA SER A 68 11.952 4.628 -17.046 1.00 0.00 C ATOM 1046 C SER A 68 12.598 3.338 -17.552 1.00 0.00 C ATOM 1047 O SER A 68 13.248 3.308 -18.594 1.00 0.00 O ATOM 1048 CB SER A 68 12.583 5.050 -15.722 1.00 0.00 C ATOM 1049 OG SER A 68 13.965 5.257 -15.939 1.00 0.00 O ATOM 0 H SER A 68 10.166 4.609 -15.949 1.00 0.00 H new ATOM 0 HA SER A 68 12.133 5.402 -17.792 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.115 5.962 -15.351 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.428 4.282 -14.965 1.00 0.00 H new ATOM 0 HG SER A 68 14.361 5.680 -15.148 1.00 0.00 H new ATOM 1055 N PHE A 69 12.401 2.269 -16.778 1.00 0.00 N ATOM 1056 CA PHE A 69 12.978 0.945 -16.956 1.00 0.00 C ATOM 1057 C PHE A 69 12.701 0.348 -18.334 1.00 0.00 C ATOM 1058 O PHE A 69 13.607 -0.233 -18.926 1.00 0.00 O ATOM 1059 CB PHE A 69 12.404 0.090 -15.829 1.00 0.00 C ATOM 1060 CG PHE A 69 12.748 -1.379 -15.753 1.00 0.00 C ATOM 1061 CD1 PHE A 69 13.916 -1.924 -16.310 1.00 0.00 C ATOM 1062 CD2 PHE A 69 11.843 -2.210 -15.080 1.00 0.00 C ATOM 1063 CE1 PHE A 69 14.155 -3.300 -16.179 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.078 -3.584 -14.961 1.00 0.00 C ATOM 1065 CZ PHE A 69 13.236 -4.138 -15.526 1.00 0.00 C ATOM 0 H PHE A 69 11.795 2.313 -15.959 1.00 0.00 H new ATOM 0 HA PHE A 69 14.066 0.992 -16.908 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.710 0.545 -14.887 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.318 0.168 -15.882 1.00 0.00 H new ATOM 0 HD1 PHE A 69 14.620 -1.293 -16.832 1.00 0.00 H new ATOM 0 HD2 PHE A 69 10.950 -1.784 -14.647 1.00 0.00 H new ATOM 0 HE1 PHE A 69 15.061 -3.722 -16.587 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.373 -4.213 -14.438 1.00 0.00 H new ATOM 0 HZ PHE A 69 13.420 -5.200 -15.460 1.00 0.00 H new ATOM 1075 N VAL A 70 11.478 0.469 -18.865 1.00 0.00 N ATOM 1076 CA VAL A 70 11.176 -0.009 -20.216 1.00 0.00 C ATOM 1077 C VAL A 70 12.095 0.595 -21.285 1.00 0.00 C ATOM 1078 O VAL A 70 12.140 0.085 -22.406 1.00 0.00 O ATOM 1079 CB VAL A 70 9.696 0.183 -20.578 1.00 0.00 C ATOM 1080 CG1 VAL A 70 8.825 -0.680 -19.666 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.252 1.638 -20.489 1.00 0.00 C ATOM 0 H VAL A 70 10.686 0.892 -18.381 1.00 0.00 H new ATOM 0 HA VAL A 70 11.377 -1.080 -20.203 1.00 0.00 H new ATOM 0 HB VAL A 70 9.577 -0.126 -21.616 1.00 0.00 H new ATOM 0 HG11 VAL A 70 7.776 -0.541 -19.926 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.094 -1.729 -19.792 1.00 0.00 H new ATOM 0 HG13 VAL A 70 8.983 -0.387 -18.628 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.198 1.714 -20.756 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.396 2.001 -19.471 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.844 2.242 -21.177 1.00 0.00 H new ATOM 1091 N GLN A 71 12.823 1.670 -20.958 1.00 0.00 N ATOM 1092 CA GLN A 71 13.743 2.312 -21.889 1.00 0.00 C ATOM 1093 C GLN A 71 15.185 1.865 -21.622 1.00 0.00 C ATOM 1094 O GLN A 71 16.062 2.122 -22.441 1.00 0.00 O ATOM 1095 CB GLN A 71 13.634 3.840 -21.780 1.00 0.00 C ATOM 1096 CG GLN A 71 12.189 4.300 -22.001 1.00 0.00 C ATOM 1097 CD GLN A 71 12.068 5.813 -21.852 1.00 0.00 C ATOM 1098 OE1 GLN A 71 12.723 6.576 -22.560 1.00 0.00 O ATOM 1099 NE2 GLN A 71 11.226 6.258 -20.926 1.00 0.00 N ATOM 0 H GLN A 71 12.787 2.114 -20.041 1.00 0.00 H new ATOM 0 HA GLN A 71 13.470 2.011 -22.900 1.00 0.00 H new ATOM 0 HB2 GLN A 71 13.977 4.164 -20.798 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.286 4.309 -22.517 1.00 0.00 H new ATOM 0 HG2 GLN A 71 11.857 4.001 -22.995 1.00 0.00 H new ATOM 0 HG3 GLN A 71 11.533 3.807 -21.284 1.00 0.00 H new ATOM 0 HE21 GLN A 71 10.698 5.597 -20.356 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.107 7.261 -20.785 1.00 0.00 H new ATOM 1108 N PHE A 72 15.428 1.199 -20.488 1.00 0.00 N ATOM 1109 CA PHE A 72 16.729 0.629 -20.153 1.00 0.00 C ATOM 1110 C PHE A 72 16.554 -0.654 -19.331 1.00 0.00 C ATOM 1111 O PHE A 72 16.956 -0.718 -18.167 1.00 0.00 O ATOM 1112 CB PHE A 72 17.548 1.646 -19.359 1.00 0.00 C ATOM 1113 CG PHE A 72 17.708 2.990 -20.035 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.766 3.199 -20.934 1.00 0.00 C ATOM 1115 CD2 PHE A 72 16.801 4.026 -19.769 1.00 0.00 C ATOM 1116 CE1 PHE A 72 18.917 4.448 -21.553 1.00 0.00 C ATOM 1117 CE2 PHE A 72 16.950 5.274 -20.390 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.012 5.483 -21.282 1.00 0.00 C ATOM 0 H PHE A 72 14.718 1.041 -19.773 1.00 0.00 H new ATOM 0 HA PHE A 72 17.254 0.384 -21.076 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.075 1.796 -18.389 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.537 1.229 -19.170 1.00 0.00 H new ATOM 0 HD1 PHE A 72 19.461 2.401 -21.148 1.00 0.00 H new ATOM 0 HD2 PHE A 72 15.984 3.862 -19.082 1.00 0.00 H new ATOM 0 HE1 PHE A 72 19.733 4.613 -22.241 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.251 6.070 -20.183 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.133 6.443 -21.761 1.00 0.00 H new ATOM 1128 N PRO A 73 15.946 -1.683 -19.930 1.00 0.00 N ATOM 1129 CA PRO A 73 15.754 -2.986 -19.332 1.00 0.00 C ATOM 1130 C PRO A 73 17.043 -3.813 -19.374 1.00 0.00 C ATOM 1131 O PRO A 73 18.104 -3.318 -19.753 1.00 0.00 O ATOM 1132 CB PRO A 73 14.662 -3.633 -20.174 1.00 0.00 C ATOM 1133 CG PRO A 73 14.961 -3.081 -21.572 1.00 0.00 C ATOM 1134 CD PRO A 73 15.392 -1.648 -21.262 1.00 0.00 C ATOM 0 HA PRO A 73 15.481 -2.918 -18.279 1.00 0.00 H new ATOM 0 HB2 PRO A 73 14.717 -4.721 -20.146 1.00 0.00 H new ATOM 0 HB3 PRO A 73 13.665 -3.355 -19.831 1.00 0.00 H new ATOM 0 HG2 PRO A 73 15.748 -3.644 -22.073 1.00 0.00 H new ATOM 0 HG3 PRO A 73 14.085 -3.113 -22.219 1.00 0.00 H new ATOM 0 HD2 PRO A 73 16.130 -1.297 -21.983 1.00 0.00 H new ATOM 0 HD3 PRO A 73 14.544 -0.965 -21.315 1.00 0.00 H new