USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=11 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= 0.0659 K(o=0.066,f=-7.5!) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.696 K(o=-0.7,f=-1.3) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 21 GLN : amide:sc= 1.16 K(o=1.2,f=-0.0096) USER MOD Single : A 22 TYR OH : rot -172:sc= -0.131 USER MOD Single : A 23 MET CE :methyl -123:sc= 0 (180deg=-0.153) USER MOD Single : A 26 SER OG : rot -130:sc= -0.342 USER MOD Single : A 27 GLN : amide:sc= -4.24! C(o=-4.2!,f=-2.6!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0928 USER MOD Single : A 32 HIS : no HD1:sc= -0.369 X(o=-0.37,f=-0.02) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= -0.364 USER MOD Single : A 43 ASN : amide:sc= 0.741 K(o=0.74,f=-1.8!) USER MOD Single : A 45 GLN : amide:sc= 1.44 K(o=1.4,f=-0.83) USER MOD Single : A 50 SER OG : rot 39:sc= 0.241 USER MOD Single : A 53 THR OG1 : rot -29:sc= 1.15 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 164:sc=-0.00327 (180deg=-0.29) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -111:sc= -0.0302 (180deg=-0.252) USER MOD Single : A 60 HIS : no HD1:sc= -2.54! K(o=-2.5!,f=-1.5) USER MOD Single : A 64 LYS NZ :NH3+ -162:sc= 1.21 (180deg=1.07) USER MOD Single : A 68 SER OG : rot -170:sc= 2 USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.404 0.205 -9.660 1.00 0.00 N ATOM 74 CA PRO A 6 -3.967 0.438 -9.656 1.00 0.00 C ATOM 75 C PRO A 6 -3.189 -0.870 -9.818 1.00 0.00 C ATOM 76 O PRO A 6 -1.981 -0.858 -10.069 1.00 0.00 O ATOM 77 CB PRO A 6 -3.668 1.130 -8.326 1.00 0.00 C ATOM 78 CG PRO A 6 -4.818 0.689 -7.422 1.00 0.00 C ATOM 79 CD PRO A 6 -5.996 0.576 -8.387 1.00 0.00 C ATOM 0 HA PRO A 6 -3.655 1.058 -10.496 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.702 0.824 -7.924 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.638 2.214 -8.436 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.605 -0.262 -6.934 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.012 1.416 -6.633 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.711 -0.175 -8.051 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.536 1.520 -8.463 1.00 0.00 H new ATOM 87 N LYS A 7 -3.880 -2.008 -9.673 1.00 0.00 N ATOM 88 CA LYS A 7 -3.263 -3.304 -9.890 1.00 0.00 C ATOM 89 C LYS A 7 -2.629 -3.362 -11.278 1.00 0.00 C ATOM 90 O LYS A 7 -1.738 -4.179 -11.500 1.00 0.00 O ATOM 91 CB LYS A 7 -4.270 -4.437 -9.684 1.00 0.00 C ATOM 92 CG LYS A 7 -5.356 -4.459 -10.762 1.00 0.00 C ATOM 93 CD LYS A 7 -6.223 -5.704 -10.574 1.00 0.00 C ATOM 94 CE LYS A 7 -7.265 -5.791 -11.686 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.040 -7.045 -11.594 1.00 0.00 N1+ ATOM 0 H LYS A 7 -4.864 -2.048 -9.407 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.473 -3.439 -9.151 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.743 -5.391 -9.684 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.737 -4.330 -8.705 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.969 -3.560 -10.696 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.902 -4.463 -11.753 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.597 -6.597 -10.581 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.718 -5.669 -9.603 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.940 -4.938 -11.623 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.771 -5.736 -12.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.741 -7.077 -12.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.397 -7.858 -11.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.529 -7.084 -10.677 1.00 0.00 H new ATOM 109 N ASN A 8 -3.070 -2.506 -12.210 1.00 0.00 N ATOM 110 CA ASN A 8 -2.425 -2.397 -13.503 1.00 0.00 C ATOM 111 C ASN A 8 -0.936 -2.092 -13.319 1.00 0.00 C ATOM 112 O ASN A 8 -0.095 -2.870 -13.770 1.00 0.00 O ATOM 113 CB ASN A 8 -3.153 -1.378 -14.396 1.00 0.00 C ATOM 114 CG ASN A 8 -3.051 0.071 -13.933 1.00 0.00 C ATOM 115 OD1 ASN A 8 -2.973 0.361 -12.744 1.00 0.00 O ATOM 116 ND2 ASN A 8 -3.053 1.002 -14.883 1.00 0.00 N ATOM 0 H ASN A 8 -3.869 -1.885 -12.083 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.491 -3.351 -14.027 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.751 -1.450 -15.407 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.206 -1.653 -14.452 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.988 1.988 -14.631 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.119 0.730 -15.864 1.00 0.00 H new ATOM 123 N ALA A 9 -0.605 -0.975 -12.662 1.00 0.00 N ATOM 124 CA ALA A 9 0.767 -0.619 -12.349 1.00 0.00 C ATOM 125 C ALA A 9 1.445 -1.732 -11.564 1.00 0.00 C ATOM 126 O ALA A 9 2.553 -2.143 -11.915 1.00 0.00 O ATOM 127 CB ALA A 9 0.806 0.693 -11.556 1.00 0.00 C ATOM 0 H ALA A 9 -1.291 -0.295 -12.335 1.00 0.00 H new ATOM 0 HA ALA A 9 1.309 -0.480 -13.284 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.840 0.949 -11.327 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.357 1.490 -12.149 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.248 0.574 -10.627 1.00 0.00 H new ATOM 133 N LEU A 10 0.794 -2.221 -10.496 1.00 0.00 N ATOM 134 CA LEU A 10 1.410 -3.253 -9.673 1.00 0.00 C ATOM 135 C LEU A 10 1.817 -4.479 -10.492 1.00 0.00 C ATOM 136 O LEU A 10 3.001 -4.794 -10.558 1.00 0.00 O ATOM 137 CB LEU A 10 0.539 -3.650 -8.478 1.00 0.00 C ATOM 138 CG LEU A 10 0.497 -2.629 -7.326 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.723 -1.710 -7.269 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.725 -1.726 -7.432 1.00 0.00 C ATOM 0 H LEU A 10 -0.134 -1.923 -10.194 1.00 0.00 H new ATOM 0 HA LEU A 10 2.321 -2.810 -9.271 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.479 -3.817 -8.831 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.900 -4.601 -8.086 1.00 0.00 H new ATOM 0 HG LEU A 10 0.469 -3.240 -6.424 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.621 -1.019 -6.432 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.622 -2.311 -7.136 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.798 -1.146 -8.199 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.726 -1.016 -6.605 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.695 -1.182 -8.376 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.630 -2.332 -7.391 1.00 0.00 H new ATOM 152 N MET A 11 0.858 -5.170 -11.118 1.00 0.00 N ATOM 153 CA MET A 11 1.176 -6.354 -11.909 1.00 0.00 C ATOM 154 C MET A 11 2.196 -6.082 -13.005 1.00 0.00 C ATOM 155 O MET A 11 3.081 -6.904 -13.226 1.00 0.00 O ATOM 156 CB MET A 11 -0.078 -7.001 -12.502 1.00 0.00 C ATOM 157 CG MET A 11 -0.303 -8.343 -11.804 1.00 0.00 C ATOM 158 SD MET A 11 -0.963 -8.230 -10.128 1.00 0.00 S ATOM 159 CE MET A 11 -2.719 -8.091 -10.557 1.00 0.00 C ATOM 0 H MET A 11 -0.133 -4.930 -11.091 1.00 0.00 H new ATOM 0 HA MET A 11 1.630 -7.056 -11.210 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.942 -6.351 -12.363 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.042 -7.147 -13.576 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.987 -8.939 -12.408 1.00 0.00 H new ATOM 0 HG3 MET A 11 0.644 -8.881 -11.770 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.311 -8.009 -9.645 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.874 -7.204 -11.171 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.029 -8.976 -11.113 1.00 0.00 H new ATOM 169 N GLN A 12 2.088 -4.940 -13.695 1.00 0.00 N ATOM 170 CA GLN A 12 3.038 -4.584 -14.733 1.00 0.00 C ATOM 171 C GLN A 12 4.463 -4.590 -14.171 1.00 0.00 C ATOM 172 O GLN A 12 5.364 -5.243 -14.705 1.00 0.00 O ATOM 173 CB GLN A 12 2.632 -3.225 -15.304 1.00 0.00 C ATOM 174 CG GLN A 12 3.504 -2.862 -16.501 1.00 0.00 C ATOM 175 CD GLN A 12 2.980 -1.637 -17.241 1.00 0.00 C ATOM 176 OE1 GLN A 12 2.230 -0.836 -16.690 1.00 0.00 O ATOM 177 NE2 GLN A 12 3.372 -1.481 -18.502 1.00 0.00 N ATOM 0 H GLN A 12 1.349 -4.253 -13.546 1.00 0.00 H new ATOM 0 HA GLN A 12 3.026 -5.314 -15.542 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.585 -3.249 -15.605 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.725 -2.459 -14.534 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.523 -2.672 -16.163 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.548 -3.708 -17.187 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.996 -2.165 -18.930 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.049 -0.677 -19.041 1.00 0.00 H new ATOM 186 N LEU A 13 4.657 -3.850 -13.071 1.00 0.00 N ATOM 187 CA LEU A 13 5.923 -3.840 -12.367 1.00 0.00 C ATOM 188 C LEU A 13 6.293 -5.269 -11.997 1.00 0.00 C ATOM 189 O LEU A 13 7.412 -5.695 -12.257 1.00 0.00 O ATOM 190 CB LEU A 13 5.839 -2.961 -11.113 1.00 0.00 C ATOM 191 CG LEU A 13 7.114 -3.099 -10.271 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.351 -2.595 -11.011 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.965 -2.303 -8.978 1.00 0.00 C ATOM 0 H LEU A 13 3.942 -3.252 -12.657 1.00 0.00 H new ATOM 0 HA LEU A 13 6.694 -3.421 -13.013 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.698 -1.919 -11.401 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.971 -3.248 -10.519 1.00 0.00 H new ATOM 0 HG LEU A 13 7.248 -4.160 -10.061 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.229 -2.713 -10.375 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.487 -3.170 -11.927 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.222 -1.542 -11.260 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.872 -2.403 -8.382 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.801 -1.252 -9.215 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.115 -2.684 -8.412 1.00 0.00 H new ATOM 205 N ASN A 14 5.360 -6.003 -11.384 1.00 0.00 N ATOM 206 CA ASN A 14 5.606 -7.353 -10.907 1.00 0.00 C ATOM 207 C ASN A 14 6.129 -8.236 -12.037 1.00 0.00 C ATOM 208 O ASN A 14 7.017 -9.059 -11.821 1.00 0.00 O ATOM 209 CB ASN A 14 4.312 -7.908 -10.317 1.00 0.00 C ATOM 210 CG ASN A 14 4.498 -9.293 -9.729 1.00 0.00 C ATOM 211 OD1 ASN A 14 5.573 -9.644 -9.254 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.441 -10.094 -9.765 1.00 0.00 N ATOM 0 H ASN A 14 4.412 -5.670 -11.207 1.00 0.00 H new ATOM 0 HA ASN A 14 6.372 -7.339 -10.132 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.949 -7.232 -9.543 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.547 -7.944 -11.093 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.505 -11.040 -9.389 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.564 -9.764 -10.169 1.00 0.00 H new ATOM 219 N GLU A 15 5.582 -8.070 -13.243 1.00 0.00 N ATOM 220 CA GLU A 15 6.086 -8.744 -14.424 1.00 0.00 C ATOM 221 C GLU A 15 7.573 -8.430 -14.592 1.00 0.00 C ATOM 222 O GLU A 15 8.409 -9.332 -14.588 1.00 0.00 O ATOM 223 CB GLU A 15 5.253 -8.310 -15.632 1.00 0.00 C ATOM 224 CG GLU A 15 5.319 -9.323 -16.775 1.00 0.00 C ATOM 225 CD GLU A 15 6.707 -9.423 -17.396 1.00 0.00 C ATOM 226 OE1 GLU A 15 7.185 -8.393 -17.920 1.00 0.00 O ATOM 227 OE2 GLU A 15 7.289 -10.531 -17.345 1.00 0.00 O1- ATOM 0 H GLU A 15 4.780 -7.465 -13.420 1.00 0.00 H new ATOM 0 HA GLU A 15 5.995 -9.826 -14.328 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.215 -8.177 -15.326 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.607 -7.342 -15.986 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.021 -10.303 -16.403 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.601 -9.042 -17.545 1.00 0.00 H new ATOM 296 N LEU A 20 14.751 -6.604 -7.937 1.00 0.00 N ATOM 297 CA LEU A 20 14.763 -5.175 -7.650 1.00 0.00 C ATOM 298 C LEU A 20 14.721 -4.887 -6.148 1.00 0.00 C ATOM 299 O LEU A 20 14.680 -5.815 -5.341 1.00 0.00 O ATOM 300 CB LEU A 20 13.615 -4.496 -8.395 1.00 0.00 C ATOM 301 CG LEU A 20 12.208 -4.639 -7.804 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.897 -6.036 -7.280 1.00 0.00 C ATOM 303 CD2 LEU A 20 12.010 -3.634 -6.677 1.00 0.00 C ATOM 0 HA LEU A 20 15.705 -4.759 -8.006 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.843 -3.433 -8.468 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.595 -4.888 -9.412 1.00 0.00 H new ATOM 0 HG LEU A 20 11.520 -4.446 -8.627 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.884 -6.057 -6.878 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.979 -6.757 -8.094 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.605 -6.295 -6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.007 -3.744 -6.264 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.747 -3.815 -5.894 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.134 -2.623 -7.065 1.00 0.00 H new ATOM 315 N GLN A 21 14.728 -3.601 -5.769 1.00 0.00 N ATOM 316 CA GLN A 21 14.643 -3.210 -4.365 1.00 0.00 C ATOM 317 C GLN A 21 13.662 -2.059 -4.123 1.00 0.00 C ATOM 318 O GLN A 21 13.665 -1.084 -4.868 1.00 0.00 O ATOM 319 CB GLN A 21 16.031 -2.806 -3.866 1.00 0.00 C ATOM 320 CG GLN A 21 17.101 -3.808 -4.305 1.00 0.00 C ATOM 321 CD GLN A 21 18.318 -3.758 -3.388 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.399 -4.507 -2.419 1.00 0.00 O ATOM 323 NE2 GLN A 21 19.271 -2.880 -3.677 1.00 0.00 N ATOM 0 H GLN A 21 14.792 -2.818 -6.419 1.00 0.00 H new ATOM 0 HA GLN A 21 14.268 -4.073 -3.814 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.281 -1.816 -4.247 1.00 0.00 H new ATOM 0 HB3 GLN A 21 16.021 -2.736 -2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.682 -4.814 -4.302 1.00 0.00 H new ATOM 0 HG3 GLN A 21 17.406 -3.592 -5.329 1.00 0.00 H new ATOM 0 HE21 GLN A 21 19.174 -2.271 -4.490 1.00 0.00 H new ATOM 0 HE22 GLN A 21 20.100 -2.814 -3.086 1.00 0.00 H new ATOM 332 N TYR A 22 12.824 -2.170 -3.082 1.00 0.00 N ATOM 333 CA TYR A 22 11.988 -1.063 -2.610 1.00 0.00 C ATOM 334 C TYR A 22 12.597 -0.528 -1.321 1.00 0.00 C ATOM 335 O TYR A 22 12.975 -1.296 -0.437 1.00 0.00 O ATOM 336 CB TYR A 22 10.537 -1.505 -2.345 1.00 0.00 C ATOM 337 CG TYR A 22 9.588 -1.210 -3.487 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.897 -1.705 -4.758 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.417 -0.450 -3.298 1.00 0.00 C ATOM 340 CE1 TYR A 22 9.060 -1.438 -5.851 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.599 -0.154 -4.393 1.00 0.00 C ATOM 342 CZ TYR A 22 7.916 -0.639 -5.674 1.00 0.00 C ATOM 343 OH TYR A 22 7.118 -0.333 -6.733 1.00 0.00 O ATOM 0 H TYR A 22 12.709 -3.030 -2.546 1.00 0.00 H new ATOM 0 HA TYR A 22 11.957 -0.296 -3.383 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.525 -2.576 -2.143 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.174 -1.007 -1.446 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.788 -2.298 -4.899 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.152 -0.098 -2.312 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.293 -1.844 -6.824 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.716 0.452 -4.253 1.00 0.00 H new ATOM 0 HH TYR A 22 6.449 0.328 -6.458 1.00 0.00 H new ATOM 353 N MET A 23 12.691 0.799 -1.221 1.00 0.00 N ATOM 354 CA MET A 23 13.213 1.472 -0.037 1.00 0.00 C ATOM 355 C MET A 23 12.328 2.658 0.354 1.00 0.00 C ATOM 356 O MET A 23 11.874 3.415 -0.500 1.00 0.00 O ATOM 357 CB MET A 23 14.686 1.847 -0.237 1.00 0.00 C ATOM 358 CG MET A 23 14.892 2.838 -1.379 1.00 0.00 C ATOM 359 SD MET A 23 16.629 3.135 -1.807 1.00 0.00 S ATOM 360 CE MET A 23 16.988 1.576 -2.653 1.00 0.00 C ATOM 0 H MET A 23 12.405 1.437 -1.964 1.00 0.00 H new ATOM 0 HA MET A 23 13.183 0.785 0.809 1.00 0.00 H new ATOM 0 HB2 MET A 23 15.076 2.276 0.686 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.263 0.944 -0.437 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.370 2.470 -2.262 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.429 3.787 -1.108 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.829 1.083 -2.166 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.113 0.928 -2.609 1.00 0.00 H new ATOM 0 HE3 MET A 23 17.238 1.777 -3.695 1.00 0.00 H new ATOM 370 N LEU A 24 12.092 2.806 1.658 1.00 0.00 N ATOM 371 CA LEU A 24 11.179 3.783 2.239 1.00 0.00 C ATOM 372 C LEU A 24 12.007 4.905 2.847 1.00 0.00 C ATOM 373 O LEU A 24 13.003 4.670 3.528 1.00 0.00 O ATOM 374 CB LEU A 24 10.316 3.046 3.271 1.00 0.00 C ATOM 375 CG LEU A 24 9.172 3.861 3.898 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.654 4.707 5.068 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.480 4.762 2.880 1.00 0.00 C ATOM 0 H LEU A 24 12.549 2.226 2.362 1.00 0.00 H new ATOM 0 HA LEU A 24 10.514 4.234 1.502 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.888 2.164 2.794 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.965 2.692 4.072 1.00 0.00 H new ATOM 0 HG LEU A 24 8.451 3.129 4.262 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.815 5.267 5.482 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.073 4.059 5.838 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.419 5.402 4.723 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.680 5.317 3.370 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.204 5.462 2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.061 4.152 2.080 1.00 0.00 H new ATOM 389 N LEU A 25 11.562 6.134 2.577 1.00 0.00 N ATOM 390 CA LEU A 25 12.209 7.381 2.879 1.00 0.00 C ATOM 391 C LEU A 25 11.161 8.219 3.528 1.00 0.00 C ATOM 392 O LEU A 25 9.976 8.052 3.230 1.00 0.00 O ATOM 393 CB LEU A 25 12.712 8.051 1.593 1.00 0.00 C ATOM 394 CG LEU A 25 13.675 7.180 0.779 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.063 7.927 -0.496 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.946 6.880 1.577 1.00 0.00 C ATOM 0 H LEU A 25 10.669 6.277 2.105 1.00 0.00 H new ATOM 0 HA LEU A 25 13.077 7.243 3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.856 8.310 0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 25 13.211 8.985 1.852 1.00 0.00 H new ATOM 0 HG LEU A 25 13.177 6.240 0.541 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.748 7.315 -1.082 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.168 8.133 -1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.550 8.866 -0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.614 6.260 0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.447 7.815 1.829 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.684 6.351 2.493 1.00 0.00 H new ATOM 408 N SER A 26 11.605 9.110 4.412 1.00 0.00 N ATOM 409 CA SER A 26 10.743 10.184 4.806 1.00 0.00 C ATOM 410 C SER A 26 9.941 9.714 6.002 1.00 0.00 C ATOM 411 O SER A 26 10.519 9.259 6.986 1.00 0.00 O ATOM 412 CB SER A 26 9.986 10.717 3.615 1.00 0.00 C ATOM 413 OG SER A 26 10.911 10.995 2.576 1.00 0.00 O ATOM 0 H SER A 26 12.527 9.100 4.848 1.00 0.00 H new ATOM 0 HA SER A 26 11.280 11.068 5.150 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.248 9.988 3.279 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.441 11.621 3.887 1.00 0.00 H new ATOM 0 HG SER A 26 10.755 11.900 2.233 1.00 0.00 H new ATOM 419 N GLN A 27 8.614 9.834 5.900 1.00 0.00 N ATOM 420 CA GLN A 27 7.669 9.487 6.930 1.00 0.00 C ATOM 421 C GLN A 27 7.700 10.567 8.004 1.00 0.00 C ATOM 422 O GLN A 27 8.551 10.578 8.891 1.00 0.00 O ATOM 423 CB GLN A 27 7.867 8.055 7.444 1.00 0.00 C ATOM 424 CG GLN A 27 7.308 7.840 8.851 1.00 0.00 C ATOM 425 CD GLN A 27 5.980 8.543 9.104 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.826 9.258 10.091 1.00 0.00 O ATOM 427 NE2 GLN A 27 5.011 8.351 8.220 1.00 0.00 N ATOM 0 H GLN A 27 8.165 10.192 5.057 1.00 0.00 H new ATOM 0 HA GLN A 27 6.658 9.466 6.522 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.385 7.359 6.758 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.931 7.819 7.442 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.180 6.771 9.020 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.039 8.193 9.579 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.171 7.751 7.411 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.106 8.803 8.349 1.00 0.00 H new ATOM 436 N THR A 28 6.741 11.484 7.891 1.00 0.00 N ATOM 437 CA THR A 28 6.642 12.664 8.738 1.00 0.00 C ATOM 438 C THR A 28 5.272 13.302 8.527 1.00 0.00 C ATOM 439 O THR A 28 4.576 12.969 7.570 1.00 0.00 O ATOM 440 CB THR A 28 7.769 13.636 8.371 1.00 0.00 C ATOM 441 OG1 THR A 28 7.632 14.837 9.096 1.00 0.00 O ATOM 442 CG2 THR A 28 7.765 13.954 6.875 1.00 0.00 C ATOM 0 H THR A 28 5.999 11.424 7.194 1.00 0.00 H new ATOM 0 HA THR A 28 6.746 12.399 9.790 1.00 0.00 H new ATOM 0 HB THR A 28 8.713 13.154 8.625 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.358 15.449 8.855 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.576 14.646 6.648 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.903 13.034 6.307 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.813 14.409 6.602 1.00 0.00 H new ATOM 450 N GLY A 29 4.882 14.216 9.419 1.00 0.00 N ATOM 451 CA GLY A 29 3.598 14.890 9.335 1.00 0.00 C ATOM 452 C GLY A 29 2.775 14.634 10.593 1.00 0.00 C ATOM 453 O GLY A 29 3.299 14.146 11.594 1.00 0.00 O ATOM 0 H GLY A 29 5.451 14.504 10.215 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.751 15.961 9.206 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.053 14.538 8.459 1.00 0.00 H new ATOM 457 N PRO A 30 1.479 14.963 10.546 1.00 0.00 N ATOM 458 CA PRO A 30 0.553 14.716 11.634 1.00 0.00 C ATOM 459 C PRO A 30 0.276 13.217 11.737 1.00 0.00 C ATOM 460 O PRO A 30 0.584 12.457 10.821 1.00 0.00 O ATOM 461 CB PRO A 30 -0.709 15.496 11.270 1.00 0.00 C ATOM 462 CG PRO A 30 -0.670 15.511 9.743 1.00 0.00 C ATOM 463 CD PRO A 30 0.821 15.591 9.422 1.00 0.00 C ATOM 0 HA PRO A 30 0.941 15.032 12.603 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.608 15.009 11.647 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.695 16.504 11.685 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.123 14.614 9.322 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.214 16.364 9.336 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.053 15.075 8.490 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.144 16.625 9.303 1.00 0.00 H new ATOM 471 N VAL A 31 -0.309 12.793 12.861 1.00 0.00 N ATOM 472 CA VAL A 31 -0.558 11.383 13.136 1.00 0.00 C ATOM 473 C VAL A 31 -1.691 10.820 12.273 1.00 0.00 C ATOM 474 O VAL A 31 -1.994 9.633 12.356 1.00 0.00 O ATOM 475 CB VAL A 31 -0.827 11.196 14.635 1.00 0.00 C ATOM 476 CG1 VAL A 31 -0.795 9.722 15.037 1.00 0.00 C ATOM 477 CG2 VAL A 31 0.267 11.896 15.442 1.00 0.00 C ATOM 0 H VAL A 31 -0.621 13.420 13.602 1.00 0.00 H new ATOM 0 HA VAL A 31 0.331 10.813 12.867 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.814 11.613 14.836 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.990 9.632 16.106 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.558 9.177 14.482 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.186 9.304 14.811 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.075 11.763 16.507 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.236 11.465 15.191 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.270 12.960 15.204 1.00 0.00 H new ATOM 487 N HIS A 32 -2.327 11.649 11.441 1.00 0.00 N ATOM 488 CA HIS A 32 -3.463 11.204 10.642 1.00 0.00 C ATOM 489 C HIS A 32 -3.286 11.498 9.154 1.00 0.00 C ATOM 490 O HIS A 32 -4.096 11.057 8.344 1.00 0.00 O ATOM 491 CB HIS A 32 -4.737 11.819 11.219 1.00 0.00 C ATOM 492 CG HIS A 32 -4.756 13.328 11.174 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.578 14.174 12.274 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.953 14.083 10.053 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.675 15.421 11.780 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.898 15.396 10.455 1.00 0.00 N ATOM 0 H HIS A 32 -2.073 12.628 11.306 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.537 10.118 10.701 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.596 11.437 10.668 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.851 11.494 12.253 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.119 13.720 9.049 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.586 16.322 12.369 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.008 16.211 9.852 1.00 0.00 H new ATOM 504 N ALA A 33 -2.237 12.238 8.782 1.00 0.00 N ATOM 505 CA ALA A 33 -1.852 12.372 7.382 1.00 0.00 C ATOM 506 C ALA A 33 -0.332 12.224 7.273 1.00 0.00 C ATOM 507 O ALA A 33 0.381 13.210 7.088 1.00 0.00 O ATOM 508 CB ALA A 33 -2.356 13.711 6.831 1.00 0.00 C ATOM 0 H ALA A 33 -1.643 12.751 9.433 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.309 11.589 6.777 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.066 13.806 5.785 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.442 13.752 6.911 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.919 14.528 7.405 1.00 0.00 H new ATOM 514 N PRO A 34 0.173 10.990 7.385 1.00 0.00 N ATOM 515 CA PRO A 34 1.588 10.681 7.309 1.00 0.00 C ATOM 516 C PRO A 34 2.062 10.678 5.859 1.00 0.00 C ATOM 517 O PRO A 34 1.395 10.118 4.994 1.00 0.00 O ATOM 518 CB PRO A 34 1.703 9.285 7.911 1.00 0.00 C ATOM 519 CG PRO A 34 0.381 8.631 7.528 1.00 0.00 C ATOM 520 CD PRO A 34 -0.611 9.789 7.607 1.00 0.00 C ATOM 0 HA PRO A 34 2.201 11.414 7.833 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.555 8.740 7.504 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.835 9.322 8.992 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.419 8.200 6.528 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.116 7.825 8.213 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.393 9.687 6.855 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.104 9.817 8.579 1.00 0.00 H new ATOM 528 N LEU A 35 3.213 11.300 5.585 1.00 0.00 N ATOM 529 CA LEU A 35 3.783 11.293 4.243 1.00 0.00 C ATOM 530 C LEU A 35 4.970 10.341 4.152 1.00 0.00 C ATOM 531 O LEU A 35 6.031 10.568 4.734 1.00 0.00 O ATOM 532 CB LEU A 35 4.158 12.716 3.829 1.00 0.00 C ATOM 533 CG LEU A 35 4.611 12.838 2.368 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.059 12.394 2.159 1.00 0.00 C ATOM 535 CD2 LEU A 35 3.710 12.049 1.425 1.00 0.00 C ATOM 0 H LEU A 35 3.763 11.812 6.275 1.00 0.00 H new ATOM 0 HA LEU A 35 3.033 10.924 3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.300 13.369 3.989 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.957 13.075 4.478 1.00 0.00 H new ATOM 0 HG LEU A 35 4.538 13.900 2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.324 12.502 1.107 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.720 13.013 2.766 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.166 11.350 2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.066 12.163 0.401 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.729 10.995 1.701 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.689 12.425 1.498 1.00 0.00 H new ATOM 547 N PHE A 36 4.754 9.266 3.398 1.00 0.00 N ATOM 548 CA PHE A 36 5.669 8.145 3.255 1.00 0.00 C ATOM 549 C PHE A 36 6.202 8.130 1.841 1.00 0.00 C ATOM 550 O PHE A 36 5.463 8.405 0.892 1.00 0.00 O ATOM 551 CB PHE A 36 4.951 6.818 3.466 1.00 0.00 C ATOM 552 CG PHE A 36 4.763 6.387 4.903 1.00 0.00 C ATOM 553 CD1 PHE A 36 5.769 5.663 5.554 1.00 0.00 C ATOM 554 CD2 PHE A 36 3.576 6.704 5.578 1.00 0.00 C ATOM 555 CE1 PHE A 36 5.584 5.243 6.878 1.00 0.00 C ATOM 556 CE2 PHE A 36 3.392 6.285 6.901 1.00 0.00 C ATOM 557 CZ PHE A 36 4.389 5.543 7.547 1.00 0.00 C ATOM 0 H PHE A 36 3.902 9.151 2.850 1.00 0.00 H new ATOM 0 HA PHE A 36 6.461 8.261 3.995 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.970 6.879 2.995 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.507 6.040 2.944 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.687 5.428 5.036 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.804 7.271 5.078 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.361 4.689 7.383 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.481 6.534 7.424 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.237 5.202 8.560 1.00 0.00 H new ATOM 567 N VAL A 37 7.489 7.814 1.693 1.00 0.00 N ATOM 568 CA VAL A 37 8.111 7.959 0.400 1.00 0.00 C ATOM 569 C VAL A 37 8.858 6.720 -0.026 1.00 0.00 C ATOM 570 O VAL A 37 9.890 6.374 0.535 1.00 0.00 O ATOM 571 CB VAL A 37 9.049 9.145 0.501 1.00 0.00 C ATOM 572 CG1 VAL A 37 9.478 9.619 -0.855 1.00 0.00 C ATOM 573 CG2 VAL A 37 8.308 10.318 1.094 1.00 0.00 C ATOM 0 H VAL A 37 8.096 7.467 2.435 1.00 0.00 H new ATOM 0 HA VAL A 37 7.347 8.115 -0.362 1.00 0.00 H new ATOM 0 HB VAL A 37 9.901 8.823 1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.150 10.470 -0.747 1.00 0.00 H new ATOM 0 HG12 VAL A 37 9.995 8.813 -1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.602 9.919 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 37 8.980 11.173 1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 37 7.463 10.575 0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.945 10.055 2.087 1.00 0.00 H new ATOM 583 N MET A 38 8.328 6.041 -1.036 1.00 0.00 N ATOM 584 CA MET A 38 8.930 4.807 -1.473 1.00 0.00 C ATOM 585 C MET A 38 9.667 5.071 -2.769 1.00 0.00 C ATOM 586 O MET A 38 9.150 5.729 -3.668 1.00 0.00 O ATOM 587 CB MET A 38 7.851 3.746 -1.661 1.00 0.00 C ATOM 588 CG MET A 38 7.359 3.360 -0.274 1.00 0.00 C ATOM 589 SD MET A 38 6.277 1.915 -0.235 1.00 0.00 S ATOM 590 CE MET A 38 6.778 1.244 1.365 1.00 0.00 C ATOM 0 H MET A 38 7.497 6.325 -1.554 1.00 0.00 H new ATOM 0 HA MET A 38 9.634 4.438 -0.728 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.032 4.133 -2.267 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.251 2.877 -2.184 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.222 3.168 0.363 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.827 4.208 0.157 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.213 0.335 1.571 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.843 1.012 1.345 1.00 0.00 H new ATOM 0 HE3 MET A 38 6.581 1.979 2.146 1.00 0.00 H new ATOM 600 N SER A 39 10.887 4.546 -2.860 1.00 0.00 N ATOM 601 CA SER A 39 11.684 4.672 -4.051 1.00 0.00 C ATOM 602 C SER A 39 12.120 3.272 -4.456 1.00 0.00 C ATOM 603 O SER A 39 12.542 2.471 -3.623 1.00 0.00 O ATOM 604 CB SER A 39 12.824 5.662 -3.827 1.00 0.00 C ATOM 605 OG SER A 39 13.838 5.112 -3.017 1.00 0.00 O ATOM 0 H SER A 39 11.338 4.026 -2.107 1.00 0.00 H new ATOM 0 HA SER A 39 11.121 5.094 -4.883 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.245 5.956 -4.788 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.435 6.566 -3.359 1.00 0.00 H new ATOM 0 HG SER A 39 14.553 5.771 -2.895 1.00 0.00 H new ATOM 611 N VAL A 40 12.014 2.982 -5.748 1.00 0.00 N ATOM 612 CA VAL A 40 12.265 1.650 -6.272 1.00 0.00 C ATOM 613 C VAL A 40 13.508 1.662 -7.147 1.00 0.00 C ATOM 614 O VAL A 40 13.679 2.559 -7.968 1.00 0.00 O ATOM 615 CB VAL A 40 11.027 1.150 -7.023 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.617 2.128 -8.114 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.305 -0.208 -7.663 1.00 0.00 C ATOM 0 H VAL A 40 11.752 3.665 -6.459 1.00 0.00 H new ATOM 0 HA VAL A 40 12.454 0.956 -5.453 1.00 0.00 H new ATOM 0 HB VAL A 40 10.218 1.061 -6.298 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.736 1.748 -8.631 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.387 3.095 -7.668 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.434 2.242 -8.826 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.416 -0.549 -8.193 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.133 -0.116 -8.366 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.565 -0.929 -6.888 1.00 0.00 H new ATOM 627 N GLU A 41 14.363 0.654 -6.958 1.00 0.00 N ATOM 628 CA GLU A 41 15.638 0.544 -7.645 1.00 0.00 C ATOM 629 C GLU A 41 15.649 -0.669 -8.564 1.00 0.00 C ATOM 630 O GLU A 41 15.496 -1.804 -8.106 1.00 0.00 O ATOM 631 CB GLU A 41 16.757 0.424 -6.607 1.00 0.00 C ATOM 632 CG GLU A 41 18.123 0.286 -7.282 1.00 0.00 C ATOM 633 CD GLU A 41 19.233 0.172 -6.241 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.331 -0.915 -5.631 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.971 1.166 -6.064 1.00 0.00 O ATOM 0 H GLU A 41 14.180 -0.115 -6.314 1.00 0.00 H new ATOM 0 HA GLU A 41 15.794 1.434 -8.254 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.754 1.302 -5.962 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.574 -0.441 -5.969 1.00 0.00 H new ATOM 0 HG2 GLU A 41 18.129 -0.595 -7.924 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.306 1.149 -7.922 1.00 0.00 H new ATOM 642 N VAL A 42 15.834 -0.406 -9.862 1.00 0.00 N ATOM 643 CA VAL A 42 15.977 -1.425 -10.890 1.00 0.00 C ATOM 644 C VAL A 42 17.135 -1.032 -11.808 1.00 0.00 C ATOM 645 O VAL A 42 17.229 0.126 -12.203 1.00 0.00 O ATOM 646 CB VAL A 42 14.699 -1.537 -11.729 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.814 -2.758 -12.631 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.442 -1.690 -10.874 1.00 0.00 C ATOM 0 H VAL A 42 15.889 0.544 -10.228 1.00 0.00 H new ATOM 0 HA VAL A 42 16.167 -2.386 -10.411 1.00 0.00 H new ATOM 0 HB VAL A 42 14.603 -0.614 -12.301 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.911 -2.851 -13.235 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.678 -2.647 -13.286 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.935 -3.652 -12.019 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.568 -1.765 -11.522 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.522 -2.592 -10.267 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.337 -0.823 -10.222 1.00 0.00 H new ATOM 658 N ASN A 43 18.014 -1.979 -12.152 1.00 0.00 N ATOM 659 CA ASN A 43 19.172 -1.737 -13.011 1.00 0.00 C ATOM 660 C ASN A 43 20.052 -0.564 -12.548 1.00 0.00 C ATOM 661 O ASN A 43 20.869 -0.063 -13.319 1.00 0.00 O ATOM 662 CB ASN A 43 18.714 -1.553 -14.461 1.00 0.00 C ATOM 663 CG ASN A 43 19.839 -1.809 -15.459 1.00 0.00 C ATOM 664 OD1 ASN A 43 20.883 -2.363 -15.114 1.00 0.00 O ATOM 665 ND2 ASN A 43 19.629 -1.404 -16.708 1.00 0.00 N ATOM 0 H ASN A 43 17.938 -2.946 -11.837 1.00 0.00 H new ATOM 0 HA ASN A 43 19.809 -2.618 -12.940 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.886 -2.232 -14.667 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.336 -0.539 -14.595 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.346 -1.549 -17.419 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.751 -0.949 -16.956 1.00 0.00 H new ATOM 672 N GLY A 44 19.900 -0.116 -11.296 1.00 0.00 N ATOM 673 CA GLY A 44 20.677 0.989 -10.750 1.00 0.00 C ATOM 674 C GLY A 44 19.992 2.335 -10.955 1.00 0.00 C ATOM 675 O GLY A 44 20.588 3.376 -10.681 1.00 0.00 O ATOM 0 H GLY A 44 19.232 -0.514 -10.636 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.839 0.825 -9.685 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.659 1.008 -11.222 1.00 0.00 H new ATOM 679 N GLN A 45 18.747 2.315 -11.430 1.00 0.00 N ATOM 680 CA GLN A 45 17.945 3.512 -11.573 1.00 0.00 C ATOM 681 C GLN A 45 16.937 3.492 -10.442 1.00 0.00 C ATOM 682 O GLN A 45 16.294 2.473 -10.194 1.00 0.00 O ATOM 683 CB GLN A 45 17.215 3.502 -12.914 1.00 0.00 C ATOM 684 CG GLN A 45 18.159 3.951 -14.019 1.00 0.00 C ATOM 685 CD GLN A 45 17.524 3.846 -15.403 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.361 3.476 -15.550 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.293 4.177 -16.434 1.00 0.00 N ATOM 0 H GLN A 45 18.272 1.462 -11.725 1.00 0.00 H new ATOM 0 HA GLN A 45 18.568 4.406 -11.538 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.841 2.501 -13.127 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.349 4.163 -12.872 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.462 4.982 -13.838 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.064 3.344 -13.990 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.254 4.480 -16.277 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.922 4.128 -17.383 1.00 0.00 H new ATOM 696 N VAL A 46 16.806 4.627 -9.757 1.00 0.00 N ATOM 697 CA VAL A 46 15.922 4.722 -8.612 1.00 0.00 C ATOM 698 C VAL A 46 14.904 5.810 -8.882 1.00 0.00 C ATOM 699 O VAL A 46 15.250 6.907 -9.322 1.00 0.00 O ATOM 700 CB VAL A 46 16.722 4.988 -7.330 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.799 4.921 -6.115 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.845 3.970 -7.155 1.00 0.00 C ATOM 0 H VAL A 46 17.303 5.489 -9.980 1.00 0.00 H new ATOM 0 HA VAL A 46 15.398 3.778 -8.461 1.00 0.00 H new ATOM 0 HB VAL A 46 17.160 5.982 -7.414 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.375 5.111 -5.209 1.00 0.00 H new ATOM 0 HG12 VAL A 46 15.016 5.673 -6.211 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.346 3.931 -6.056 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.393 4.186 -6.238 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.421 2.967 -7.097 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.524 4.028 -8.005 1.00 0.00 H new ATOM 712 N PHE A 47 13.634 5.498 -8.616 1.00 0.00 N ATOM 713 CA PHE A 47 12.528 6.411 -8.854 1.00 0.00 C ATOM 714 C PHE A 47 11.701 6.514 -7.583 1.00 0.00 C ATOM 715 O PHE A 47 11.406 5.501 -6.956 1.00 0.00 O ATOM 716 CB PHE A 47 11.712 5.926 -10.050 1.00 0.00 C ATOM 717 CG PHE A 47 12.396 6.200 -11.370 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.342 5.302 -11.895 1.00 0.00 C ATOM 719 CD2 PHE A 47 12.085 7.372 -12.075 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.964 5.576 -13.120 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.727 7.650 -13.290 1.00 0.00 C ATOM 722 CZ PHE A 47 13.674 6.759 -13.808 1.00 0.00 C ATOM 0 H PHE A 47 13.349 4.599 -8.228 1.00 0.00 H new ATOM 0 HA PHE A 47 12.889 7.409 -9.100 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.533 4.855 -9.953 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.737 6.414 -10.042 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.589 4.401 -11.354 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.351 8.060 -11.682 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.670 4.872 -13.535 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.490 8.556 -13.829 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.179 6.984 -14.736 1.00 0.00 H new ATOM 732 N GLU A 48 11.333 7.743 -7.214 1.00 0.00 N ATOM 733 CA GLU A 48 10.787 8.063 -5.906 1.00 0.00 C ATOM 734 C GLU A 48 9.338 8.534 -6.004 1.00 0.00 C ATOM 735 O GLU A 48 8.994 9.341 -6.868 1.00 0.00 O ATOM 736 CB GLU A 48 11.681 9.131 -5.275 1.00 0.00 C ATOM 737 CG GLU A 48 11.328 9.353 -3.805 1.00 0.00 C ATOM 738 CD GLU A 48 12.088 10.554 -3.242 1.00 0.00 C ATOM 739 OE1 GLU A 48 13.278 10.372 -2.902 1.00 0.00 O ATOM 740 OE2 GLU A 48 11.472 11.639 -3.153 1.00 0.00 O1- ATOM 0 H GLU A 48 11.410 8.552 -7.830 1.00 0.00 H new ATOM 0 HA GLU A 48 10.774 7.171 -5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.725 8.830 -5.359 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.574 10.068 -5.822 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.255 9.516 -3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.571 8.460 -3.229 1.00 0.00 H new ATOM 747 N GLY A 49 8.487 8.026 -5.108 1.00 0.00 N ATOM 748 CA GLY A 49 7.072 8.362 -5.070 1.00 0.00 C ATOM 749 C GLY A 49 6.675 8.695 -3.636 1.00 0.00 C ATOM 750 O GLY A 49 7.050 7.985 -2.702 1.00 0.00 O ATOM 0 H GLY A 49 8.769 7.365 -4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.870 9.211 -5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.477 7.527 -5.440 1.00 0.00 H new ATOM 754 N SER A 50 5.915 9.778 -3.464 1.00 0.00 N ATOM 755 CA SER A 50 5.523 10.269 -2.154 1.00 0.00 C ATOM 756 C SER A 50 4.004 10.284 -2.045 1.00 0.00 C ATOM 757 O SER A 50 3.315 11.009 -2.762 1.00 0.00 O ATOM 758 CB SER A 50 6.120 11.660 -1.919 1.00 0.00 C ATOM 759 OG SER A 50 5.772 12.535 -2.974 1.00 0.00 O ATOM 0 H SER A 50 5.555 10.338 -4.237 1.00 0.00 H new ATOM 0 HA SER A 50 5.909 9.606 -1.380 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.759 12.061 -0.972 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.205 11.588 -1.842 1.00 0.00 H new ATOM 0 HG SER A 50 4.847 12.364 -3.249 1.00 0.00 H new ATOM 765 N GLY A 51 3.487 9.461 -1.130 1.00 0.00 N ATOM 766 CA GLY A 51 2.060 9.257 -0.948 1.00 0.00 C ATOM 767 C GLY A 51 1.668 9.265 0.524 1.00 0.00 C ATOM 768 O GLY A 51 2.506 8.995 1.388 1.00 0.00 O ATOM 0 H GLY A 51 4.061 8.913 -0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.512 10.039 -1.474 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.769 8.307 -1.396 1.00 0.00 H new ATOM 772 N PRO A 52 0.400 9.572 0.827 1.00 0.00 N ATOM 773 CA PRO A 52 -0.133 9.410 2.159 1.00 0.00 C ATOM 774 C PRO A 52 -0.223 7.908 2.358 1.00 0.00 C ATOM 775 O PRO A 52 -0.679 7.214 1.450 1.00 0.00 O ATOM 776 CB PRO A 52 -1.524 10.031 2.140 1.00 0.00 C ATOM 777 CG PRO A 52 -1.940 9.810 0.691 1.00 0.00 C ATOM 778 CD PRO A 52 -0.633 10.056 -0.068 1.00 0.00 C ATOM 0 HA PRO A 52 0.460 9.872 2.949 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.201 9.541 2.840 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.504 11.088 2.404 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.321 8.802 0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.725 10.502 0.384 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.618 9.521 -1.018 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.498 11.114 -0.295 1.00 0.00 H new ATOM 786 N THR A 53 0.198 7.407 3.519 1.00 0.00 N ATOM 787 CA THR A 53 0.231 5.973 3.772 1.00 0.00 C ATOM 788 C THR A 53 1.258 5.299 2.859 1.00 0.00 C ATOM 789 O THR A 53 1.706 5.885 1.874 1.00 0.00 O ATOM 790 CB THR A 53 -1.176 5.364 3.641 1.00 0.00 C ATOM 791 OG1 THR A 53 -1.472 5.003 2.312 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.270 6.288 4.176 1.00 0.00 C ATOM 0 H THR A 53 0.521 7.978 4.300 1.00 0.00 H new ATOM 0 HA THR A 53 0.550 5.795 4.799 1.00 0.00 H new ATOM 0 HB THR A 53 -1.162 4.464 4.256 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.981 5.588 1.697 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.241 5.808 4.058 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.091 6.491 5.232 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.259 7.225 3.620 1.00 0.00 H new ATOM 800 N LYS A 54 1.651 4.059 3.165 1.00 0.00 N ATOM 801 CA LYS A 54 2.692 3.382 2.398 1.00 0.00 C ATOM 802 C LYS A 54 2.208 2.916 1.022 1.00 0.00 C ATOM 803 O LYS A 54 3.014 2.751 0.109 1.00 0.00 O ATOM 804 CB LYS A 54 3.197 2.173 3.190 1.00 0.00 C ATOM 805 CG LYS A 54 3.787 2.594 4.536 1.00 0.00 C ATOM 806 CD LYS A 54 4.341 1.368 5.259 1.00 0.00 C ATOM 807 CE LYS A 54 4.902 1.772 6.625 1.00 0.00 C ATOM 808 NZ LYS A 54 5.514 0.618 7.311 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.265 3.510 3.933 1.00 0.00 H new ATOM 0 HA LYS A 54 3.492 4.103 2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.376 1.475 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.953 1.646 2.609 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.579 3.328 4.384 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.021 3.073 5.146 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.554 0.624 5.386 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.124 0.905 4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.645 2.559 6.498 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.103 2.184 7.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.886 0.920 8.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.797 -0.122 7.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.291 0.241 6.731 1.00 0.00 H new ATOM 822 N LYS A 55 0.898 2.699 0.871 1.00 0.00 N ATOM 823 CA LYS A 55 0.302 2.114 -0.328 1.00 0.00 C ATOM 824 C LYS A 55 0.649 2.879 -1.605 1.00 0.00 C ATOM 825 O LYS A 55 1.409 2.398 -2.446 1.00 0.00 O ATOM 826 CB LYS A 55 -1.206 2.018 -0.115 1.00 0.00 C ATOM 827 CG LYS A 55 -1.837 1.112 -1.168 1.00 0.00 C ATOM 828 CD LYS A 55 -3.347 1.141 -0.979 1.00 0.00 C ATOM 829 CE LYS A 55 -4.030 0.179 -1.947 1.00 0.00 C ATOM 830 NZ LYS A 55 -3.687 -1.218 -1.631 1.00 0.00 N1+ ATOM 0 H LYS A 55 0.213 2.929 1.591 1.00 0.00 H new ATOM 0 HA LYS A 55 0.722 1.119 -0.476 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.415 1.628 0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.651 3.012 -0.168 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.573 1.452 -2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.461 0.094 -1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.595 0.870 0.047 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.719 2.153 -1.140 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.111 0.312 -1.896 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.728 0.409 -2.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.355 -1.856 -2.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.721 -1.421 -1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.743 -1.365 -0.603 1.00 0.00 H new ATOM 844 N LYS A 56 0.079 4.080 -1.731 1.00 0.00 N ATOM 845 CA LYS A 56 0.235 4.950 -2.886 1.00 0.00 C ATOM 846 C LYS A 56 1.698 5.246 -3.201 1.00 0.00 C ATOM 847 O LYS A 56 2.058 5.358 -4.372 1.00 0.00 O ATOM 848 CB LYS A 56 -0.540 6.235 -2.611 1.00 0.00 C ATOM 849 CG LYS A 56 -0.479 7.101 -3.866 1.00 0.00 C ATOM 850 CD LYS A 56 -1.355 8.337 -3.714 1.00 0.00 C ATOM 851 CE LYS A 56 -1.420 9.014 -5.079 1.00 0.00 C ATOM 852 NZ LYS A 56 -2.266 10.223 -5.041 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.520 4.480 -1.008 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.160 4.447 -3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.575 6.008 -2.355 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.110 6.765 -1.761 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.551 7.401 -4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.807 6.522 -4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.353 8.062 -3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.939 9.014 -2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.414 9.282 -5.402 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.815 8.314 -5.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.290 10.660 -5.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.232 9.962 -4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.874 10.900 -4.356 1.00 0.00 H new ATOM 866 N ALA A 57 2.544 5.378 -2.176 1.00 0.00 N ATOM 867 CA ALA A 57 3.960 5.626 -2.386 1.00 0.00 C ATOM 868 C ALA A 57 4.553 4.543 -3.291 1.00 0.00 C ATOM 869 O ALA A 57 5.125 4.849 -4.336 1.00 0.00 O ATOM 870 CB ALA A 57 4.665 5.691 -1.032 1.00 0.00 C ATOM 0 H ALA A 57 2.267 5.316 -1.196 1.00 0.00 H new ATOM 0 HA ALA A 57 4.104 6.582 -2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.728 5.877 -1.184 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.237 6.498 -0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.534 4.745 -0.508 1.00 0.00 H new ATOM 876 N LYS A 58 4.418 3.275 -2.887 1.00 0.00 N ATOM 877 CA LYS A 58 4.824 2.129 -3.690 1.00 0.00 C ATOM 878 C LYS A 58 4.173 2.123 -5.075 1.00 0.00 C ATOM 879 O LYS A 58 4.842 1.829 -6.061 1.00 0.00 O ATOM 880 CB LYS A 58 4.568 0.848 -2.883 1.00 0.00 C ATOM 881 CG LYS A 58 4.156 -0.361 -3.716 1.00 0.00 C ATOM 882 CD LYS A 58 3.887 -1.539 -2.776 1.00 0.00 C ATOM 883 CE LYS A 58 3.081 -2.630 -3.484 1.00 0.00 C ATOM 884 NZ LYS A 58 1.687 -2.194 -3.702 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.019 3.019 -1.984 1.00 0.00 H new ATOM 0 HA LYS A 58 5.892 2.192 -3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.472 0.598 -2.328 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.788 1.048 -2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.264 -0.132 -4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.943 -0.616 -4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.832 -1.951 -2.423 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.343 -1.192 -1.898 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.546 -2.869 -4.441 1.00 0.00 H new ATOM 0 HE3 LYS A 58 3.092 -3.542 -2.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.051 -2.750 -3.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.597 -1.185 -3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.430 -2.339 -4.699 1.00 0.00 H new ATOM 898 N LEU A 59 2.876 2.442 -5.153 1.00 0.00 N ATOM 899 CA LEU A 59 2.144 2.517 -6.415 1.00 0.00 C ATOM 900 C LEU A 59 2.803 3.473 -7.408 1.00 0.00 C ATOM 901 O LEU A 59 3.273 3.065 -8.469 1.00 0.00 O ATOM 902 CB LEU A 59 0.693 2.898 -6.100 1.00 0.00 C ATOM 903 CG LEU A 59 -0.259 2.894 -7.300 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.152 4.164 -8.137 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.025 1.713 -8.213 1.00 0.00 C ATOM 0 H LEU A 59 2.305 2.656 -4.336 1.00 0.00 H new ATOM 0 HA LEU A 59 2.161 1.546 -6.910 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.308 2.208 -5.349 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.684 3.892 -5.653 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.263 2.827 -6.881 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -0.848 4.108 -8.974 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.396 5.028 -7.519 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.865 4.265 -8.517 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.664 1.732 -9.058 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.050 1.774 -8.579 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.107 0.784 -7.658 1.00 0.00 H new ATOM 917 N HIS A 60 2.836 4.760 -7.062 1.00 0.00 N ATOM 918 CA HIS A 60 3.416 5.794 -7.899 1.00 0.00 C ATOM 919 C HIS A 60 4.864 5.470 -8.266 1.00 0.00 C ATOM 920 O HIS A 60 5.281 5.660 -9.408 1.00 0.00 O ATOM 921 CB HIS A 60 3.313 7.140 -7.175 1.00 0.00 C ATOM 922 CG HIS A 60 3.489 8.334 -8.074 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.975 9.581 -7.669 1.00 0.00 N ATOM 924 CD2 HIS A 60 3.198 8.382 -9.407 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.939 10.354 -8.770 1.00 0.00 C ATOM 926 NE2 HIS A 60 3.482 9.661 -9.826 1.00 0.00 N ATOM 0 H HIS A 60 2.455 5.111 -6.183 1.00 0.00 H new ATOM 0 HA HIS A 60 2.860 5.847 -8.835 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.340 7.205 -6.688 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.067 7.176 -6.388 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.819 7.573 -10.014 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.237 11.392 -8.800 1.00 0.00 H new ATOM 0 HE2 HIS A 60 3.366 10.021 -10.773 1.00 0.00 H new ATOM 934 N ALA A 61 5.637 4.979 -7.292 1.00 0.00 N ATOM 935 CA ALA A 61 7.006 4.561 -7.535 1.00 0.00 C ATOM 936 C ALA A 61 7.049 3.524 -8.660 1.00 0.00 C ATOM 937 O ALA A 61 7.852 3.643 -9.583 1.00 0.00 O ATOM 938 CB ALA A 61 7.609 4.014 -6.244 1.00 0.00 C ATOM 0 H ALA A 61 5.329 4.864 -6.327 1.00 0.00 H new ATOM 0 HA ALA A 61 7.601 5.417 -7.853 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.637 3.700 -6.427 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.597 4.791 -5.479 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.024 3.160 -5.903 1.00 0.00 H new ATOM 944 N ALA A 62 6.183 2.505 -8.574 1.00 0.00 N ATOM 945 CA ALA A 62 6.079 1.476 -9.593 1.00 0.00 C ATOM 946 C ALA A 62 5.813 2.072 -10.970 1.00 0.00 C ATOM 947 O ALA A 62 6.470 1.700 -11.938 1.00 0.00 O ATOM 948 CB ALA A 62 4.972 0.490 -9.220 1.00 0.00 C ATOM 0 H ALA A 62 5.539 2.380 -7.793 1.00 0.00 H new ATOM 0 HA ALA A 62 7.033 0.951 -9.642 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.897 -0.281 -9.987 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.206 0.026 -8.262 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.023 1.020 -9.145 1.00 0.00 H new ATOM 954 N GLU A 63 4.851 2.996 -11.061 1.00 0.00 N ATOM 955 CA GLU A 63 4.500 3.646 -12.318 1.00 0.00 C ATOM 956 C GLU A 63 5.724 4.294 -12.960 1.00 0.00 C ATOM 957 O GLU A 63 6.091 3.979 -14.095 1.00 0.00 O ATOM 958 CB GLU A 63 3.423 4.696 -12.042 1.00 0.00 C ATOM 959 CG GLU A 63 2.100 4.053 -11.621 1.00 0.00 C ATOM 960 CD GLU A 63 1.209 3.788 -12.835 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.707 3.152 -13.792 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 0.037 4.224 -12.798 1.00 0.00 O ATOM 0 H GLU A 63 4.297 3.311 -10.264 1.00 0.00 H new ATOM 0 HA GLU A 63 4.120 2.900 -13.016 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.765 5.371 -11.258 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.266 5.300 -12.936 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.297 3.117 -11.098 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.581 4.706 -10.920 1.00 0.00 H new ATOM 969 N LYS A 64 6.365 5.208 -12.221 1.00 0.00 N ATOM 970 CA LYS A 64 7.521 5.925 -12.735 1.00 0.00 C ATOM 971 C LYS A 64 8.580 4.934 -13.196 1.00 0.00 C ATOM 972 O LYS A 64 8.978 4.929 -14.360 1.00 0.00 O ATOM 973 CB LYS A 64 8.122 6.829 -11.659 1.00 0.00 C ATOM 974 CG LYS A 64 7.191 7.976 -11.285 1.00 0.00 C ATOM 975 CD LYS A 64 7.901 8.840 -10.243 1.00 0.00 C ATOM 976 CE LYS A 64 7.012 10.000 -9.810 1.00 0.00 C ATOM 977 NZ LYS A 64 7.713 10.880 -8.856 1.00 0.00 N1+ ATOM 0 H LYS A 64 6.098 5.462 -11.270 1.00 0.00 H new ATOM 0 HA LYS A 64 7.194 6.540 -13.574 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.341 6.237 -10.770 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.070 7.234 -12.015 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.943 8.568 -12.166 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.253 7.591 -10.885 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.163 8.233 -9.377 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.834 9.224 -10.656 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.708 10.575 -10.685 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.102 9.613 -9.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 7.019 11.466 -8.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.241 10.300 -8.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.375 11.494 -9.372 1.00 0.00 H new ATOM 991 N ALA A 65 9.030 4.099 -12.260 1.00 0.00 N ATOM 992 CA ALA A 65 10.082 3.138 -12.501 1.00 0.00 C ATOM 993 C ALA A 65 9.781 2.203 -13.663 1.00 0.00 C ATOM 994 O ALA A 65 10.645 2.024 -14.510 1.00 0.00 O ATOM 995 CB ALA A 65 10.338 2.363 -11.223 1.00 0.00 C ATOM 0 H ALA A 65 8.665 4.078 -11.308 1.00 0.00 H new ATOM 0 HA ALA A 65 10.979 3.684 -12.792 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.130 1.634 -11.392 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.641 3.052 -10.434 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.427 1.845 -10.923 1.00 0.00 H new ATOM 1001 N LEU A 66 8.585 1.607 -13.730 1.00 0.00 N ATOM 1002 CA LEU A 66 8.263 0.705 -14.827 1.00 0.00 C ATOM 1003 C LEU A 66 8.468 1.417 -16.161 1.00 0.00 C ATOM 1004 O LEU A 66 9.144 0.882 -17.039 1.00 0.00 O ATOM 1005 CB LEU A 66 6.874 0.070 -14.631 1.00 0.00 C ATOM 1006 CG LEU A 66 5.661 0.866 -15.119 1.00 0.00 C ATOM 1007 CD1 LEU A 66 5.416 0.642 -16.613 1.00 0.00 C ATOM 1008 CD2 LEU A 66 4.420 0.376 -14.376 1.00 0.00 C ATOM 0 H LEU A 66 7.839 1.734 -13.046 1.00 0.00 H new ATOM 0 HA LEU A 66 8.950 -0.141 -14.835 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.870 -0.895 -15.138 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.741 -0.128 -13.567 1.00 0.00 H new ATOM 0 HG LEU A 66 5.854 1.923 -14.936 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.548 1.220 -16.930 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.292 0.963 -17.177 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.233 -0.417 -16.797 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.548 0.936 -14.715 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.271 -0.685 -14.577 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.554 0.527 -13.305 1.00 0.00 H new ATOM 1020 N ARG A 67 7.890 2.615 -16.324 1.00 0.00 N ATOM 1021 CA ARG A 67 8.021 3.330 -17.581 1.00 0.00 C ATOM 1022 C ARG A 67 9.488 3.536 -17.922 1.00 0.00 C ATOM 1023 O ARG A 67 9.938 3.179 -19.008 1.00 0.00 O ATOM 1024 CB ARG A 67 7.263 4.654 -17.513 1.00 0.00 C ATOM 1025 CG ARG A 67 5.760 4.378 -17.449 1.00 0.00 C ATOM 1026 CD ARG A 67 4.997 5.693 -17.553 1.00 0.00 C ATOM 1027 NE ARG A 67 3.551 5.475 -17.429 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.633 6.436 -17.559 1.00 0.00 C ATOM 1029 NH1 ARG A 67 2.987 7.694 -17.822 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.344 6.135 -17.426 1.00 0.00 N ATOM 0 H ARG A 67 7.340 3.094 -15.611 1.00 0.00 H new ATOM 0 HA ARG A 67 7.580 2.735 -18.381 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.577 5.221 -16.636 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.495 5.263 -18.386 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.467 3.710 -18.259 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.511 3.874 -16.515 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.333 6.375 -16.772 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.216 6.169 -18.509 1.00 0.00 H new ATOM 0 HE ARG A 67 3.226 4.529 -17.231 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.972 7.935 -17.927 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.272 8.415 -17.918 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.062 5.175 -17.226 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.637 6.864 -17.524 1.00 0.00 H new ATOM 1044 N SER A 68 10.227 4.117 -16.977 1.00 0.00 N ATOM 1045 CA SER A 68 11.648 4.376 -17.134 1.00 0.00 C ATOM 1046 C SER A 68 12.449 3.117 -17.469 1.00 0.00 C ATOM 1047 O SER A 68 13.189 3.083 -18.447 1.00 0.00 O ATOM 1048 CB SER A 68 12.179 5.040 -15.870 1.00 0.00 C ATOM 1049 OG SER A 68 11.455 6.230 -15.644 1.00 0.00 O ATOM 0 H SER A 68 9.850 4.420 -16.079 1.00 0.00 H new ATOM 0 HA SER A 68 11.773 5.046 -17.985 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.076 4.368 -15.018 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.242 5.259 -15.976 1.00 0.00 H new ATOM 0 HG SER A 68 11.883 6.742 -14.926 1.00 0.00 H new ATOM 1055 N PHE A 69 12.294 2.081 -16.643 1.00 0.00 N ATOM 1056 CA PHE A 69 12.985 0.808 -16.747 1.00 0.00 C ATOM 1057 C PHE A 69 12.797 0.151 -18.106 1.00 0.00 C ATOM 1058 O PHE A 69 13.728 -0.468 -18.616 1.00 0.00 O ATOM 1059 CB PHE A 69 12.477 -0.106 -15.637 1.00 0.00 C ATOM 1060 CG PHE A 69 13.115 -1.476 -15.581 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.465 -1.667 -15.912 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.339 -2.570 -15.180 1.00 0.00 C ATOM 1063 CE1 PHE A 69 15.039 -2.937 -15.779 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.902 -3.849 -15.099 1.00 0.00 C ATOM 1065 CZ PHE A 69 14.258 -4.035 -15.396 1.00 0.00 C ATOM 0 H PHE A 69 11.653 2.115 -15.850 1.00 0.00 H new ATOM 0 HA PHE A 69 14.055 0.985 -16.639 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.637 0.390 -14.680 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.401 -0.230 -15.756 1.00 0.00 H new ATOM 0 HD1 PHE A 69 15.059 -0.838 -16.268 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.298 -2.426 -14.931 1.00 0.00 H new ATOM 0 HE1 PHE A 69 16.093 -3.071 -15.973 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.292 -4.691 -14.808 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.699 -5.019 -15.330 1.00 0.00 H new ATOM 1075 N VAL A 70 11.611 0.276 -18.711 1.00 0.00 N ATOM 1076 CA VAL A 70 11.383 -0.247 -20.054 1.00 0.00 C ATOM 1077 C VAL A 70 12.397 0.314 -21.056 1.00 0.00 C ATOM 1078 O VAL A 70 12.607 -0.274 -22.115 1.00 0.00 O ATOM 1079 CB VAL A 70 9.927 0.012 -20.472 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.694 -0.240 -21.960 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.010 -0.942 -19.705 1.00 0.00 C ATOM 0 H VAL A 70 10.801 0.733 -18.292 1.00 0.00 H new ATOM 0 HA VAL A 70 11.539 -1.326 -20.047 1.00 0.00 H new ATOM 0 HB VAL A 70 9.714 1.058 -20.252 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.650 -0.043 -22.203 1.00 0.00 H new ATOM 0 HG12 VAL A 70 10.334 0.420 -22.545 1.00 0.00 H new ATOM 0 HG13 VAL A 70 9.931 -1.278 -22.195 1.00 0.00 H new ATOM 0 HG21 VAL A 70 7.975 -0.764 -19.996 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.281 -1.972 -19.937 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.120 -0.770 -18.634 1.00 0.00 H new ATOM 1091 N GLN A 71 13.033 1.449 -20.744 1.00 0.00 N ATOM 1092 CA GLN A 71 14.037 2.047 -21.615 1.00 0.00 C ATOM 1093 C GLN A 71 15.451 1.597 -21.233 1.00 0.00 C ATOM 1094 O GLN A 71 16.393 1.848 -21.983 1.00 0.00 O ATOM 1095 CB GLN A 71 13.936 3.578 -21.557 1.00 0.00 C ATOM 1096 CG GLN A 71 12.532 4.050 -21.942 1.00 0.00 C ATOM 1097 CD GLN A 71 12.417 5.571 -21.936 1.00 0.00 C ATOM 1098 OE1 GLN A 71 13.307 6.276 -21.470 1.00 0.00 O ATOM 1099 NE2 GLN A 71 11.309 6.091 -22.459 1.00 0.00 N ATOM 0 H GLN A 71 12.864 1.972 -19.885 1.00 0.00 H new ATOM 0 HA GLN A 71 13.843 1.710 -22.633 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.177 3.924 -20.552 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.670 4.020 -22.231 1.00 0.00 H new ATOM 0 HG2 GLN A 71 12.282 3.672 -22.933 1.00 0.00 H new ATOM 0 HG3 GLN A 71 11.805 3.629 -21.247 1.00 0.00 H new ATOM 0 HE21 GLN A 71 10.588 5.478 -22.838 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.181 7.103 -22.480 1.00 0.00 H new ATOM 1108 N PHE A 72 15.606 0.932 -20.078 1.00 0.00 N ATOM 1109 CA PHE A 72 16.888 0.384 -19.647 1.00 0.00 C ATOM 1110 C PHE A 72 16.685 -0.906 -18.842 1.00 0.00 C ATOM 1111 O PHE A 72 17.015 -0.952 -17.655 1.00 0.00 O ATOM 1112 CB PHE A 72 17.641 1.399 -18.790 1.00 0.00 C ATOM 1113 CG PHE A 72 17.735 2.791 -19.380 1.00 0.00 C ATOM 1114 CD1 PHE A 72 16.723 3.727 -19.123 1.00 0.00 C ATOM 1115 CD2 PHE A 72 18.831 3.145 -20.181 1.00 0.00 C ATOM 1116 CE1 PHE A 72 16.806 5.016 -19.668 1.00 0.00 C ATOM 1117 CE2 PHE A 72 18.911 4.432 -20.728 1.00 0.00 C ATOM 1118 CZ PHE A 72 17.898 5.368 -20.473 1.00 0.00 C ATOM 0 H PHE A 72 14.844 0.763 -19.422 1.00 0.00 H new ATOM 0 HA PHE A 72 17.472 0.159 -20.539 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.152 1.465 -17.818 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.650 1.026 -18.615 1.00 0.00 H new ATOM 0 HD1 PHE A 72 15.880 3.455 -18.505 1.00 0.00 H new ATOM 0 HD2 PHE A 72 19.613 2.426 -20.376 1.00 0.00 H new ATOM 0 HE1 PHE A 72 16.028 5.738 -19.467 1.00 0.00 H new ATOM 0 HE2 PHE A 72 19.753 4.704 -21.347 1.00 0.00 H new ATOM 0 HZ PHE A 72 17.959 6.359 -20.897 1.00 0.00 H new ATOM 1128 N PRO A 73 16.152 -1.957 -19.471 1.00 0.00 N ATOM 1129 CA PRO A 73 15.976 -3.260 -18.877 1.00 0.00 C ATOM 1130 C PRO A 73 17.318 -3.983 -18.755 1.00 0.00 C ATOM 1131 O PRO A 73 18.348 -3.486 -19.207 1.00 0.00 O ATOM 1132 CB PRO A 73 15.021 -3.996 -19.808 1.00 0.00 C ATOM 1133 CG PRO A 73 15.351 -3.396 -21.174 1.00 0.00 C ATOM 1134 CD PRO A 73 15.675 -1.945 -20.831 1.00 0.00 C ATOM 0 HA PRO A 73 15.576 -3.203 -17.865 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.187 -5.073 -19.789 1.00 0.00 H new ATOM 0 HB3 PRO A 73 13.979 -3.829 -19.534 1.00 0.00 H new ATOM 0 HG2 PRO A 73 16.195 -3.900 -21.645 1.00 0.00 H new ATOM 0 HG3 PRO A 73 14.510 -3.471 -21.864 1.00 0.00 H new ATOM 0 HD2 PRO A 73 16.431 -1.543 -21.506 1.00 0.00 H new ATOM 0 HD3 PRO A 73 14.792 -1.314 -20.929 1.00 0.00 H new