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 K(o=0,f=-0.76) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.48 K(o=0.48,f=-0.25) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 21 GLN : amide:sc= -0.0088 K(o=-0.0088,f=-1.2) USER MOD Single : A 22 TYR OH : rot -30:sc= -1.84! USER MOD Single : A 23 MET CE :methyl 173:sc= 0 (180deg=-0.064) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -9.4! C(o=-9.4!,f=-5.1!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0902 USER MOD Single : A 32 HIS : no HD1:sc= -0.387 X(o=-0.39,f=-0.021) USER MOD Single : A 38 MET CE :methyl -161:sc= 0 (180deg=-0.478) USER MOD Single : A 39 SER OG : rot 180:sc= -0.0716 USER MOD Single : A 43 ASN : amide:sc= 0.497 K(o=0.5,f=-1.6!) USER MOD Single : A 45 GLN : amide:sc= 1.41 K(o=1.4,f=-0.6) USER MOD Single : A 50 SER OG : rot 41:sc= 0.0422 USER MOD Single : A 53 THR OG1 : rot -57:sc= 1.17 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0801) USER MOD Single : A 60 HIS : no HD1:sc= -1.84 K(o=-1.8,f=-2.5!) USER MOD Single : A 64 LYS NZ :NH3+ -164:sc= 1.19 (180deg=1.02) USER MOD Single : A 68 SER OG : rot 171:sc= 1.45 USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.079 0.819 -11.478 1.00 0.00 N ATOM 74 CA PRO A 6 -3.746 0.694 -10.912 1.00 0.00 C ATOM 75 C PRO A 6 -3.178 -0.708 -11.110 1.00 0.00 C ATOM 76 O PRO A 6 -1.961 -0.887 -11.173 1.00 0.00 O ATOM 77 CB PRO A 6 -3.925 1.015 -9.427 1.00 0.00 C ATOM 78 CG PRO A 6 -5.357 0.571 -9.139 1.00 0.00 C ATOM 79 CD PRO A 6 -6.083 0.922 -10.437 1.00 0.00 C ATOM 0 HA PRO A 6 -3.035 1.363 -11.397 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.206 0.477 -8.810 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.786 2.077 -9.226 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.414 -0.495 -8.918 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.780 1.097 -8.283 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.912 0.238 -10.621 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.502 1.927 -10.393 1.00 0.00 H new ATOM 87 N LYS A 7 -4.060 -1.709 -11.211 1.00 0.00 N ATOM 88 CA LYS A 7 -3.644 -3.091 -11.412 1.00 0.00 C ATOM 89 C LYS A 7 -2.729 -3.184 -12.624 1.00 0.00 C ATOM 90 O LYS A 7 -1.868 -4.052 -12.678 1.00 0.00 O ATOM 91 CB LYS A 7 -4.865 -3.993 -11.585 1.00 0.00 C ATOM 92 CG LYS A 7 -5.673 -4.054 -10.285 1.00 0.00 C ATOM 93 CD LYS A 7 -6.932 -4.906 -10.459 1.00 0.00 C ATOM 94 CE LYS A 7 -6.583 -6.329 -10.890 1.00 0.00 C ATOM 95 NZ LYS A 7 -7.798 -7.137 -11.087 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.070 -1.581 -11.156 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.094 -3.429 -10.534 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.492 -3.616 -12.393 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.547 -4.996 -11.870 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.056 -4.470 -9.489 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.952 -3.046 -9.979 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.488 -4.933 -9.522 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.584 -4.448 -11.203 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.007 -6.301 -11.815 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.951 -6.796 -10.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.532 -8.099 -11.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.333 -7.182 -10.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.388 -6.702 -11.824 1.00 0.00 H new ATOM 109 N ASN A 8 -2.920 -2.288 -13.593 1.00 0.00 N ATOM 110 CA ASN A 8 -2.050 -2.194 -14.752 1.00 0.00 C ATOM 111 C ASN A 8 -0.590 -2.014 -14.326 1.00 0.00 C ATOM 112 O ASN A 8 0.245 -2.848 -14.679 1.00 0.00 O ATOM 113 CB ASN A 8 -2.515 -1.038 -15.640 1.00 0.00 C ATOM 114 CG ASN A 8 -1.687 -0.940 -16.915 1.00 0.00 C ATOM 115 OD1 ASN A 8 -1.203 -1.940 -17.434 1.00 0.00 O ATOM 116 ND2 ASN A 8 -1.520 0.275 -17.427 1.00 0.00 N ATOM 0 H ASN A 8 -3.683 -1.611 -13.591 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.108 -3.122 -15.321 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.565 -1.176 -15.898 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.443 -0.102 -15.086 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.974 0.398 -18.280 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.938 1.084 -16.967 1.00 0.00 H new ATOM 123 N ALA A 9 -0.264 -0.946 -13.579 1.00 0.00 N ATOM 124 CA ALA A 9 1.101 -0.745 -13.121 1.00 0.00 C ATOM 125 C ALA A 9 1.564 -1.964 -12.331 1.00 0.00 C ATOM 126 O ALA A 9 2.679 -2.432 -12.530 1.00 0.00 O ATOM 127 CB ALA A 9 1.248 0.557 -12.329 1.00 0.00 C ATOM 0 H ALA A 9 -0.923 -0.224 -13.288 1.00 0.00 H new ATOM 0 HA ALA A 9 1.751 -0.640 -13.990 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.282 0.671 -12.004 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.971 1.401 -12.961 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.595 0.528 -11.457 1.00 0.00 H new ATOM 133 N LEU A 10 0.713 -2.481 -11.436 1.00 0.00 N ATOM 134 CA LEU A 10 1.071 -3.661 -10.658 1.00 0.00 C ATOM 135 C LEU A 10 1.468 -4.862 -11.522 1.00 0.00 C ATOM 136 O LEU A 10 2.591 -5.349 -11.410 1.00 0.00 O ATOM 137 CB LEU A 10 -0.063 -4.067 -9.709 1.00 0.00 C ATOM 138 CG LEU A 10 -0.195 -3.230 -8.424 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.164 -2.864 -7.835 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.953 -1.927 -8.652 1.00 0.00 C ATOM 0 H LEU A 10 -0.214 -2.104 -11.238 1.00 0.00 H new ATOM 0 HA LEU A 10 1.948 -3.372 -10.079 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.005 -4.011 -10.255 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.081 -5.110 -9.427 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.748 -3.866 -7.733 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.021 -2.274 -6.930 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.712 -3.774 -7.592 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.731 -2.282 -8.562 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.018 -1.375 -7.714 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.427 -1.325 -9.392 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.957 -2.149 -9.013 1.00 0.00 H new ATOM 152 N MET A 11 0.571 -5.348 -12.385 1.00 0.00 N ATOM 153 CA MET A 11 0.853 -6.502 -13.226 1.00 0.00 C ATOM 154 C MET A 11 2.109 -6.285 -14.058 1.00 0.00 C ATOM 155 O MET A 11 3.012 -7.118 -14.055 1.00 0.00 O ATOM 156 CB MET A 11 -0.336 -6.816 -14.136 1.00 0.00 C ATOM 157 CG MET A 11 -1.589 -7.131 -13.322 1.00 0.00 C ATOM 158 SD MET A 11 -1.415 -8.478 -12.129 1.00 0.00 S ATOM 159 CE MET A 11 -2.998 -8.240 -11.291 1.00 0.00 C ATOM 0 H MET A 11 -0.360 -4.953 -12.516 1.00 0.00 H new ATOM 0 HA MET A 11 1.023 -7.354 -12.568 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.529 -5.967 -14.791 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.093 -7.664 -14.776 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.891 -6.231 -12.787 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.397 -7.379 -14.010 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.105 -8.980 -10.498 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.035 -7.239 -10.860 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.810 -8.356 -12.008 1.00 0.00 H new ATOM 169 N GLN A 12 2.163 -5.160 -14.777 1.00 0.00 N ATOM 170 CA GLN A 12 3.294 -4.817 -15.612 1.00 0.00 C ATOM 171 C GLN A 12 4.589 -4.805 -14.806 1.00 0.00 C ATOM 172 O GLN A 12 5.613 -5.331 -15.246 1.00 0.00 O ATOM 173 CB GLN A 12 3.000 -3.473 -16.275 1.00 0.00 C ATOM 174 CG GLN A 12 4.100 -3.115 -17.264 1.00 0.00 C ATOM 175 CD GLN A 12 4.241 -4.175 -18.352 1.00 0.00 C ATOM 176 OE1 GLN A 12 3.304 -4.443 -19.097 1.00 0.00 O ATOM 177 NE2 GLN A 12 5.419 -4.787 -18.448 1.00 0.00 N ATOM 0 H GLN A 12 1.416 -4.466 -14.789 1.00 0.00 H new ATOM 0 HA GLN A 12 3.439 -5.569 -16.388 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.040 -3.517 -16.790 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.919 -2.696 -15.515 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.880 -2.150 -17.721 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.046 -3.008 -16.734 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.176 -4.539 -17.811 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.565 -5.504 -19.158 1.00 0.00 H new ATOM 186 N LEU A 13 4.536 -4.202 -13.616 1.00 0.00 N ATOM 187 CA LEU A 13 5.656 -4.197 -12.697 1.00 0.00 C ATOM 188 C LEU A 13 6.087 -5.627 -12.415 1.00 0.00 C ATOM 189 O LEU A 13 7.262 -5.942 -12.560 1.00 0.00 O ATOM 190 CB LEU A 13 5.266 -3.469 -11.407 1.00 0.00 C ATOM 191 CG LEU A 13 6.321 -3.642 -10.314 1.00 0.00 C ATOM 192 CD1 LEU A 13 7.643 -2.976 -10.696 1.00 0.00 C ATOM 193 CD2 LEU A 13 5.770 -3.035 -9.026 1.00 0.00 C ATOM 0 H LEU A 13 3.714 -3.707 -13.271 1.00 0.00 H new ATOM 0 HA LEU A 13 6.498 -3.666 -13.142 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.130 -2.408 -11.616 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.308 -3.849 -11.051 1.00 0.00 H new ATOM 0 HG LEU A 13 6.530 -4.703 -10.178 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.368 -3.120 -9.895 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.024 -3.423 -11.614 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.481 -1.909 -10.852 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.505 -3.145 -8.228 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.561 -1.977 -9.183 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.850 -3.549 -8.746 1.00 0.00 H new ATOM 205 N ASN A 14 5.145 -6.491 -12.017 1.00 0.00 N ATOM 206 CA ASN A 14 5.456 -7.873 -11.682 1.00 0.00 C ATOM 207 C ASN A 14 6.168 -8.553 -12.849 1.00 0.00 C ATOM 208 O ASN A 14 7.089 -9.340 -12.638 1.00 0.00 O ATOM 209 CB ASN A 14 4.176 -8.623 -11.293 1.00 0.00 C ATOM 210 CG ASN A 14 3.597 -8.145 -9.966 1.00 0.00 C ATOM 211 OD1 ASN A 14 4.246 -7.430 -9.209 1.00 0.00 O ATOM 212 ND2 ASN A 14 2.362 -8.544 -9.684 1.00 0.00 N ATOM 0 H ASN A 14 4.159 -6.249 -11.921 1.00 0.00 H new ATOM 0 HA ASN A 14 6.129 -7.890 -10.825 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.431 -8.494 -12.078 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.390 -9.690 -11.229 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.920 -8.256 -8.811 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.856 -9.138 -10.340 1.00 0.00 H new ATOM 219 N GLU A 15 5.739 -8.249 -14.080 1.00 0.00 N ATOM 220 CA GLU A 15 6.396 -8.746 -15.275 1.00 0.00 C ATOM 221 C GLU A 15 7.880 -8.370 -15.268 1.00 0.00 C ATOM 222 O GLU A 15 8.745 -9.242 -15.315 1.00 0.00 O ATOM 223 CB GLU A 15 5.694 -8.169 -16.507 1.00 0.00 C ATOM 224 CG GLU A 15 6.122 -8.919 -17.773 1.00 0.00 C ATOM 225 CD GLU A 15 5.461 -8.329 -19.016 1.00 0.00 C ATOM 226 OE1 GLU A 15 6.010 -7.342 -19.551 1.00 0.00 O ATOM 227 OE2 GLU A 15 4.408 -8.868 -19.426 1.00 0.00 O1- ATOM 0 H GLU A 15 4.931 -7.655 -14.266 1.00 0.00 H new ATOM 0 HA GLU A 15 6.330 -9.834 -15.301 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.613 -8.241 -16.383 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.934 -7.110 -16.606 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.206 -8.872 -17.878 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.856 -9.972 -17.682 1.00 0.00 H new ATOM 296 N LEU A 20 14.701 -6.293 -8.910 1.00 0.00 N ATOM 297 CA LEU A 20 14.628 -4.915 -8.424 1.00 0.00 C ATOM 298 C LEU A 20 14.549 -4.770 -6.902 1.00 0.00 C ATOM 299 O LEU A 20 14.461 -5.762 -6.184 1.00 0.00 O ATOM 300 CB LEU A 20 13.518 -4.154 -9.143 1.00 0.00 C ATOM 301 CG LEU A 20 12.102 -4.231 -8.565 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.715 -5.616 -8.060 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.929 -3.230 -7.427 1.00 0.00 C ATOM 0 HA LEU A 20 15.585 -4.458 -8.674 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.805 -3.103 -9.183 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.479 -4.513 -10.171 1.00 0.00 H new ATOM 0 HG LEU A 20 11.440 -3.991 -9.397 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.699 -5.589 -7.666 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.767 -6.330 -8.882 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.402 -5.921 -7.271 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.916 -3.301 -7.031 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.645 -3.452 -6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.102 -2.221 -7.801 1.00 0.00 H new ATOM 315 N GLN A 21 14.583 -3.522 -6.418 1.00 0.00 N ATOM 316 CA GLN A 21 14.489 -3.230 -4.990 1.00 0.00 C ATOM 317 C GLN A 21 13.530 -2.072 -4.683 1.00 0.00 C ATOM 318 O GLN A 21 13.569 -1.047 -5.360 1.00 0.00 O ATOM 319 CB GLN A 21 15.882 -2.896 -4.449 1.00 0.00 C ATOM 320 CG GLN A 21 16.943 -3.838 -5.022 1.00 0.00 C ATOM 321 CD GLN A 21 18.259 -3.778 -4.250 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.390 -3.044 -3.273 1.00 0.00 O ATOM 323 NE2 GLN A 21 19.250 -4.555 -4.685 1.00 0.00 N ATOM 0 H GLN A 21 14.676 -2.693 -7.005 1.00 0.00 H new ATOM 0 HA GLN A 21 14.088 -4.118 -4.502 1.00 0.00 H new ATOM 0 HB2 GLN A 21 16.134 -1.866 -4.700 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.879 -2.968 -3.361 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.563 -4.860 -5.007 1.00 0.00 H new ATOM 0 HG3 GLN A 21 17.126 -3.582 -6.065 1.00 0.00 H new ATOM 0 HE21 GLN A 21 19.109 -5.153 -5.499 1.00 0.00 H new ATOM 0 HE22 GLN A 21 20.149 -4.552 -4.204 1.00 0.00 H new ATOM 332 N TYR A 22 12.669 -2.227 -3.665 1.00 0.00 N ATOM 333 CA TYR A 22 11.853 -1.131 -3.143 1.00 0.00 C ATOM 334 C TYR A 22 12.451 -0.686 -1.808 1.00 0.00 C ATOM 335 O TYR A 22 12.800 -1.518 -0.974 1.00 0.00 O ATOM 336 CB TYR A 22 10.386 -1.552 -2.925 1.00 0.00 C ATOM 337 CG TYR A 22 9.484 -1.371 -4.126 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.610 -2.259 -5.203 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.525 -0.336 -4.178 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.827 -2.093 -6.351 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.775 -0.143 -5.346 1.00 0.00 C ATOM 342 CZ TYR A 22 7.934 -1.013 -6.437 1.00 0.00 C ATOM 343 OH TYR A 22 7.228 -0.814 -7.578 1.00 0.00 O ATOM 0 H TYR A 22 12.523 -3.115 -3.185 1.00 0.00 H new ATOM 0 HA TYR A 22 11.856 -0.321 -3.872 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.365 -2.601 -2.628 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.978 -0.977 -2.093 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.315 -3.075 -5.147 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.370 0.304 -3.322 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.909 -2.794 -7.169 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.074 0.676 -5.407 1.00 0.00 H new ATOM 0 HH TYR A 22 7.746 -1.139 -8.344 1.00 0.00 H new ATOM 353 N MET A 23 12.571 0.630 -1.621 1.00 0.00 N ATOM 354 CA MET A 23 13.085 1.220 -0.392 1.00 0.00 C ATOM 355 C MET A 23 12.202 2.390 0.039 1.00 0.00 C ATOM 356 O MET A 23 11.730 3.164 -0.794 1.00 0.00 O ATOM 357 CB MET A 23 14.560 1.600 -0.551 1.00 0.00 C ATOM 358 CG MET A 23 14.785 2.650 -1.638 1.00 0.00 C ATOM 359 SD MET A 23 16.523 2.955 -2.037 1.00 0.00 S ATOM 360 CE MET A 23 16.835 1.484 -3.049 1.00 0.00 C ATOM 0 H MET A 23 12.311 1.319 -2.327 1.00 0.00 H new ATOM 0 HA MET A 23 13.046 0.485 0.412 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.937 1.979 0.399 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.137 0.707 -0.789 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.267 2.334 -2.544 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.328 3.587 -1.320 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.827 1.553 -3.495 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.779 0.593 -2.423 1.00 0.00 H new ATOM 0 HE3 MET A 23 16.086 1.420 -3.839 1.00 0.00 H new ATOM 370 N LEU A 24 11.970 2.519 1.349 1.00 0.00 N ATOM 371 CA LEU A 24 11.014 3.470 1.896 1.00 0.00 C ATOM 372 C LEU A 24 11.767 4.652 2.494 1.00 0.00 C ATOM 373 O LEU A 24 12.758 4.493 3.204 1.00 0.00 O ATOM 374 CB LEU A 24 10.145 2.728 2.919 1.00 0.00 C ATOM 375 CG LEU A 24 9.076 3.552 3.649 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.670 4.352 4.804 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.276 4.499 2.752 1.00 0.00 C ATOM 0 H LEU A 24 12.446 1.961 2.058 1.00 0.00 H new ATOM 0 HA LEU A 24 10.357 3.877 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.648 1.904 2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.804 2.287 3.668 1.00 0.00 H new ATOM 0 HG LEU A 24 8.380 2.803 4.026 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.881 4.922 5.295 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.126 3.670 5.522 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.427 5.036 4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.545 5.039 3.354 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.953 5.210 2.279 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.760 3.923 1.984 1.00 0.00 H new ATOM 389 N LEU A 25 11.264 5.847 2.177 1.00 0.00 N ATOM 390 CA LEU A 25 11.790 7.150 2.541 1.00 0.00 C ATOM 391 C LEU A 25 10.625 7.947 3.115 1.00 0.00 C ATOM 392 O LEU A 25 9.562 7.370 3.339 1.00 0.00 O ATOM 393 CB LEU A 25 12.433 7.805 1.310 1.00 0.00 C ATOM 394 CG LEU A 25 13.557 6.961 0.701 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.047 7.620 -0.585 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.740 6.838 1.659 1.00 0.00 C ATOM 0 H LEU A 25 10.415 5.927 1.617 1.00 0.00 H new ATOM 0 HA LEU A 25 12.577 7.092 3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.666 7.978 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.830 8.781 1.590 1.00 0.00 H new ATOM 0 HG LEU A 25 13.158 5.967 0.500 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.847 7.020 -1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.222 7.693 -1.294 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.423 8.619 -0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.521 6.233 1.197 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.133 7.830 1.881 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.412 6.363 2.583 1.00 0.00 H new ATOM 408 N SER A 26 10.837 9.250 3.345 1.00 0.00 N ATOM 409 CA SER A 26 10.052 10.129 4.212 1.00 0.00 C ATOM 410 C SER A 26 8.724 9.604 4.671 1.00 0.00 C ATOM 411 O SER A 26 7.932 9.043 3.932 1.00 0.00 O ATOM 412 CB SER A 26 9.626 11.356 3.456 1.00 0.00 C ATOM 413 OG SER A 26 9.358 12.441 4.321 1.00 0.00 O ATOM 0 H SER A 26 11.610 9.746 2.901 1.00 0.00 H new ATOM 0 HA SER A 26 10.727 10.273 5.055 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.408 11.638 2.751 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.735 11.130 2.870 1.00 0.00 H new ATOM 0 HG SER A 26 9.086 13.221 3.793 1.00 0.00 H new ATOM 419 N GLN A 27 8.521 9.825 5.955 1.00 0.00 N ATOM 420 CA GLN A 27 7.510 9.244 6.769 1.00 0.00 C ATOM 421 C GLN A 27 7.342 10.197 7.942 1.00 0.00 C ATOM 422 O GLN A 27 7.794 9.956 9.058 1.00 0.00 O ATOM 423 CB GLN A 27 7.919 7.822 7.142 1.00 0.00 C ATOM 424 CG GLN A 27 7.304 7.285 8.444 1.00 0.00 C ATOM 425 CD GLN A 27 5.926 7.843 8.809 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.593 7.939 9.986 1.00 0.00 O ATOM 427 NE2 GLN A 27 5.106 8.218 7.831 1.00 0.00 N ATOM 0 H GLN A 27 9.113 10.467 6.482 1.00 0.00 H new ATOM 0 HA GLN A 27 6.545 9.129 6.276 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.641 7.155 6.326 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.005 7.784 7.229 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.227 6.200 8.367 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.990 7.499 9.263 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.399 8.131 6.858 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.184 8.592 8.054 1.00 0.00 H new ATOM 436 N THR A 28 6.672 11.307 7.654 1.00 0.00 N ATOM 437 CA THR A 28 6.481 12.371 8.622 1.00 0.00 C ATOM 438 C THR A 28 5.242 13.191 8.270 1.00 0.00 C ATOM 439 O THR A 28 4.741 13.131 7.146 1.00 0.00 O ATOM 440 CB THR A 28 7.751 13.228 8.674 1.00 0.00 C ATOM 441 OG1 THR A 28 7.561 14.358 9.497 1.00 0.00 O ATOM 442 CG2 THR A 28 8.163 13.685 7.280 1.00 0.00 C ATOM 0 H THR A 28 6.248 11.491 6.744 1.00 0.00 H new ATOM 0 HA THR A 28 6.310 11.954 9.615 1.00 0.00 H new ATOM 0 HB THR A 28 8.544 12.608 9.092 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.384 14.890 9.517 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.067 14.291 7.348 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.356 12.814 6.654 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.361 14.278 6.840 1.00 0.00 H new ATOM 450 N GLY A 29 4.758 13.957 9.248 1.00 0.00 N ATOM 451 CA GLY A 29 3.543 14.740 9.136 1.00 0.00 C ATOM 452 C GLY A 29 2.766 14.629 10.443 1.00 0.00 C ATOM 453 O GLY A 29 3.311 14.170 11.448 1.00 0.00 O ATOM 0 H GLY A 29 5.214 14.047 10.156 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.783 15.782 8.927 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.937 14.380 8.305 1.00 0.00 H new ATOM 457 N PRO A 30 1.495 15.042 10.451 1.00 0.00 N ATOM 458 CA PRO A 30 0.619 14.851 11.592 1.00 0.00 C ATOM 459 C PRO A 30 0.273 13.372 11.709 1.00 0.00 C ATOM 460 O PRO A 30 0.524 12.596 10.790 1.00 0.00 O ATOM 461 CB PRO A 30 -0.618 15.695 11.296 1.00 0.00 C ATOM 462 CG PRO A 30 -0.662 15.707 9.767 1.00 0.00 C ATOM 463 CD PRO A 30 0.811 15.698 9.359 1.00 0.00 C ATOM 0 HA PRO A 30 1.073 15.150 12.537 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.519 15.255 11.723 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.529 16.701 11.706 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.191 14.838 9.375 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.176 16.590 9.389 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.958 15.162 8.422 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.186 16.711 9.209 1.00 0.00 H new ATOM 471 N VAL A 31 -0.308 12.975 12.844 1.00 0.00 N ATOM 472 CA VAL A 31 -0.606 11.579 13.127 1.00 0.00 C ATOM 473 C VAL A 31 -1.731 11.023 12.250 1.00 0.00 C ATOM 474 O VAL A 31 -2.034 9.836 12.330 1.00 0.00 O ATOM 475 CB VAL A 31 -0.930 11.441 14.621 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.401 11.765 14.893 1.00 0.00 C ATOM 477 CG2 VAL A 31 -0.585 10.040 15.116 1.00 0.00 C ATOM 0 H VAL A 31 -0.583 13.616 13.589 1.00 0.00 H new ATOM 0 HA VAL A 31 0.271 10.980 12.883 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.320 12.159 15.169 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.606 11.660 15.958 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.612 12.788 14.582 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.035 11.078 14.332 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.821 9.961 16.177 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.165 9.304 14.559 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.478 9.853 14.966 1.00 0.00 H new ATOM 487 N HIS A 32 -2.355 11.859 11.416 1.00 0.00 N ATOM 488 CA HIS A 32 -3.510 11.437 10.633 1.00 0.00 C ATOM 489 C HIS A 32 -3.399 11.796 9.150 1.00 0.00 C ATOM 490 O HIS A 32 -4.275 11.437 8.369 1.00 0.00 O ATOM 491 CB HIS A 32 -4.777 11.990 11.293 1.00 0.00 C ATOM 492 CG HIS A 32 -4.793 13.485 11.482 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.962 14.132 12.712 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.651 14.418 10.498 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.919 15.444 12.432 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.731 15.644 11.116 1.00 0.00 N ATOM 0 H HIS A 32 -2.077 12.829 11.269 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.556 10.348 10.635 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.638 11.706 10.688 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.900 11.514 12.266 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.505 14.232 9.444 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.021 16.231 13.164 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.660 16.551 10.654 1.00 0.00 H new ATOM 504 N ALA A 33 -2.335 12.495 8.749 1.00 0.00 N ATOM 505 CA ALA A 33 -2.010 12.688 7.339 1.00 0.00 C ATOM 506 C ALA A 33 -0.507 12.463 7.151 1.00 0.00 C ATOM 507 O ALA A 33 0.254 13.416 7.002 1.00 0.00 O ATOM 508 CB ALA A 33 -2.460 14.073 6.876 1.00 0.00 C ATOM 0 H ALA A 33 -1.679 12.940 9.391 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.543 11.968 6.719 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.211 14.203 5.823 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.538 14.169 7.009 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.952 14.836 7.466 1.00 0.00 H new ATOM 514 N PRO A 34 -0.074 11.198 7.156 1.00 0.00 N ATOM 515 CA PRO A 34 1.320 10.799 7.034 1.00 0.00 C ATOM 516 C PRO A 34 1.806 10.847 5.587 1.00 0.00 C ATOM 517 O PRO A 34 1.105 10.393 4.681 1.00 0.00 O ATOM 518 CB PRO A 34 1.355 9.364 7.560 1.00 0.00 C ATOM 519 CG PRO A 34 -0.012 8.814 7.153 1.00 0.00 C ATOM 520 CD PRO A 34 -0.925 10.028 7.304 1.00 0.00 C ATOM 0 HA PRO A 34 1.976 11.472 7.586 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.169 8.791 7.116 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.497 9.334 8.640 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.008 8.436 6.131 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.324 7.991 7.796 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.711 10.020 6.548 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.418 10.026 8.276 1.00 0.00 H new ATOM 528 N LEU A 35 3.006 11.396 5.368 1.00 0.00 N ATOM 529 CA LEU A 35 3.619 11.353 4.049 1.00 0.00 C ATOM 530 C LEU A 35 4.719 10.302 4.037 1.00 0.00 C ATOM 531 O LEU A 35 5.718 10.411 4.758 1.00 0.00 O ATOM 532 CB LEU A 35 4.187 12.726 3.676 1.00 0.00 C ATOM 533 CG LEU A 35 5.026 12.793 2.392 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.469 12.357 2.611 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.405 12.031 1.230 1.00 0.00 C ATOM 0 H LEU A 35 3.561 11.868 6.082 1.00 0.00 H new ATOM 0 HA LEU A 35 2.862 11.088 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.356 13.424 3.577 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.802 13.078 4.504 1.00 0.00 H new ATOM 0 HG LEU A 35 5.035 13.848 2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.016 12.424 1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.937 13.007 3.350 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.488 11.328 2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 35 5.047 12.118 0.353 1.00 0.00 H new ATOM 0 HD22 LEU A 35 4.299 10.980 1.499 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.424 12.448 1.004 1.00 0.00 H new ATOM 547 N PHE A 36 4.469 9.299 3.187 1.00 0.00 N ATOM 548 CA PHE A 36 5.328 8.152 2.945 1.00 0.00 C ATOM 549 C PHE A 36 5.875 8.292 1.533 1.00 0.00 C ATOM 550 O PHE A 36 5.109 8.606 0.622 1.00 0.00 O ATOM 551 CB PHE A 36 4.523 6.858 3.046 1.00 0.00 C ATOM 552 CG PHE A 36 4.492 6.259 4.429 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.661 6.819 5.407 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.290 5.144 4.734 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.620 6.259 6.687 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.243 4.586 6.020 1.00 0.00 C ATOM 557 CZ PHE A 36 4.407 5.144 6.997 1.00 0.00 C ATOM 0 H PHE A 36 3.618 9.272 2.625 1.00 0.00 H new ATOM 0 HA PHE A 36 6.131 8.116 3.681 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.500 7.053 2.723 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.942 6.127 2.354 1.00 0.00 H new ATOM 0 HD1 PHE A 36 3.054 7.681 5.173 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.937 4.718 3.981 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.977 6.689 7.441 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.851 3.726 6.258 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.370 4.714 7.987 1.00 0.00 H new ATOM 567 N VAL A 37 7.176 8.072 1.320 1.00 0.00 N ATOM 568 CA VAL A 37 7.695 8.183 -0.036 1.00 0.00 C ATOM 569 C VAL A 37 8.583 6.991 -0.318 1.00 0.00 C ATOM 570 O VAL A 37 9.633 6.828 0.289 1.00 0.00 O ATOM 571 CB VAL A 37 8.388 9.536 -0.276 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.368 10.657 -0.185 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.426 9.873 0.770 1.00 0.00 C ATOM 0 H VAL A 37 7.859 7.827 2.037 1.00 0.00 H new ATOM 0 HA VAL A 37 6.871 8.165 -0.749 1.00 0.00 H new ATOM 0 HB VAL A 37 8.858 9.447 -1.256 1.00 0.00 H new ATOM 0 HG11 VAL A 37 7.862 11.613 -0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 37 6.596 10.508 -0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.913 10.655 0.805 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.875 10.839 0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.953 9.917 1.751 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.200 9.106 0.775 1.00 0.00 H new ATOM 583 N MET A 38 8.148 6.148 -1.252 1.00 0.00 N ATOM 584 CA MET A 38 8.844 4.918 -1.564 1.00 0.00 C ATOM 585 C MET A 38 9.567 5.120 -2.880 1.00 0.00 C ATOM 586 O MET A 38 9.000 5.656 -3.828 1.00 0.00 O ATOM 587 CB MET A 38 7.859 3.754 -1.670 1.00 0.00 C ATOM 588 CG MET A 38 7.266 3.518 -0.287 1.00 0.00 C ATOM 589 SD MET A 38 6.213 2.062 -0.104 1.00 0.00 S ATOM 590 CE MET A 38 7.443 0.936 0.599 1.00 0.00 C ATOM 0 H MET A 38 7.307 6.304 -1.807 1.00 0.00 H new ATOM 0 HA MET A 38 9.554 4.675 -0.773 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.072 3.984 -2.389 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.365 2.857 -2.027 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.085 3.439 0.427 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.685 4.397 -0.010 1.00 0.00 H new ATOM 0 HE1 MET A 38 7.106 -0.093 0.477 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.395 1.070 0.085 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.570 1.152 1.660 1.00 0.00 H new ATOM 600 N SER A 39 10.824 4.686 -2.936 1.00 0.00 N ATOM 601 CA SER A 39 11.623 4.806 -4.136 1.00 0.00 C ATOM 602 C SER A 39 12.031 3.412 -4.581 1.00 0.00 C ATOM 603 O SER A 39 12.439 2.576 -3.778 1.00 0.00 O ATOM 604 CB SER A 39 12.787 5.769 -3.907 1.00 0.00 C ATOM 605 OG SER A 39 13.823 5.158 -3.175 1.00 0.00 O ATOM 0 H SER A 39 11.307 4.246 -2.153 1.00 0.00 H new ATOM 0 HA SER A 39 11.053 5.247 -4.954 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.172 6.112 -4.867 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.432 6.650 -3.372 1.00 0.00 H new ATOM 0 HG SER A 39 14.554 5.798 -3.046 1.00 0.00 H new ATOM 611 N VAL A 40 11.913 3.167 -5.883 1.00 0.00 N ATOM 612 CA VAL A 40 12.145 1.856 -6.461 1.00 0.00 C ATOM 613 C VAL A 40 13.368 1.914 -7.368 1.00 0.00 C ATOM 614 O VAL A 40 13.516 2.850 -8.150 1.00 0.00 O ATOM 615 CB VAL A 40 10.881 1.395 -7.182 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.511 2.354 -8.307 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.077 -0.007 -7.759 1.00 0.00 C ATOM 0 H VAL A 40 11.652 3.878 -6.566 1.00 0.00 H new ATOM 0 HA VAL A 40 12.359 1.118 -5.688 1.00 0.00 H new ATOM 0 HB VAL A 40 10.072 1.379 -6.452 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.607 2.001 -8.803 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.334 3.348 -7.895 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.327 2.400 -9.029 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.167 -0.321 -8.270 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.905 0.004 -8.467 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.299 -0.705 -6.952 1.00 0.00 H new ATOM 627 N GLU A 41 14.239 0.908 -7.251 1.00 0.00 N ATOM 628 CA GLU A 41 15.524 0.877 -7.926 1.00 0.00 C ATOM 629 C GLU A 41 15.639 -0.312 -8.872 1.00 0.00 C ATOM 630 O GLU A 41 15.484 -1.464 -8.466 1.00 0.00 O ATOM 631 CB GLU A 41 16.630 0.803 -6.870 1.00 0.00 C ATOM 632 CG GLU A 41 18.015 0.657 -7.504 1.00 0.00 C ATOM 633 CD GLU A 41 19.105 0.605 -6.438 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.420 -0.522 -5.991 1.00 0.00 O ATOM 635 OE2 GLU A 41 19.616 1.689 -6.077 1.00 0.00 O1- ATOM 0 H GLU A 41 14.062 0.085 -6.675 1.00 0.00 H new ATOM 0 HA GLU A 41 15.622 1.783 -8.525 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.605 1.702 -6.255 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.443 -0.042 -6.207 1.00 0.00 H new ATOM 0 HG2 GLU A 41 18.048 -0.250 -8.107 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.200 1.494 -8.177 1.00 0.00 H new ATOM 642 N VAL A 42 15.917 0.008 -10.140 1.00 0.00 N ATOM 643 CA VAL A 42 16.188 -0.961 -11.186 1.00 0.00 C ATOM 644 C VAL A 42 17.390 -0.507 -12.011 1.00 0.00 C ATOM 645 O VAL A 42 17.466 0.663 -12.369 1.00 0.00 O ATOM 646 CB VAL A 42 14.987 -1.105 -12.123 1.00 0.00 C ATOM 647 CG1 VAL A 42 15.155 -2.411 -12.885 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.638 -1.123 -11.399 1.00 0.00 C ATOM 0 H VAL A 42 15.959 0.973 -10.467 1.00 0.00 H new ATOM 0 HA VAL A 42 16.391 -1.920 -10.710 1.00 0.00 H new ATOM 0 HB VAL A 42 14.971 -0.234 -12.779 1.00 0.00 H new ATOM 0 HG11 VAL A 42 14.314 -2.547 -13.565 1.00 0.00 H new ATOM 0 HG12 VAL A 42 16.082 -2.382 -13.457 1.00 0.00 H new ATOM 0 HG13 VAL A 42 15.189 -3.242 -12.180 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.835 -1.228 -12.129 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.609 -1.963 -10.704 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.508 -0.192 -10.848 1.00 0.00 H new ATOM 658 N ASN A 43 18.325 -1.413 -12.317 1.00 0.00 N ATOM 659 CA ASN A 43 19.498 -1.126 -13.140 1.00 0.00 C ATOM 660 C ASN A 43 20.295 0.109 -12.687 1.00 0.00 C ATOM 661 O ASN A 43 21.092 0.642 -13.459 1.00 0.00 O ATOM 662 CB ASN A 43 19.050 -0.994 -14.604 1.00 0.00 C ATOM 663 CG ASN A 43 20.207 -1.157 -15.583 1.00 0.00 C ATOM 664 OD1 ASN A 43 21.275 -1.655 -15.232 1.00 0.00 O ATOM 665 ND2 ASN A 43 20.001 -0.732 -16.825 1.00 0.00 N ATOM 0 H ASN A 43 18.285 -2.380 -11.994 1.00 0.00 H new ATOM 0 HA ASN A 43 20.191 -1.959 -13.026 1.00 0.00 H new ATOM 0 HB2 ASN A 43 18.289 -1.745 -14.817 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.587 -0.019 -14.753 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.742 -0.814 -17.522 1.00 0.00 H new ATOM 0 HD22 ASN A 43 19.102 -0.324 -17.082 1.00 0.00 H new ATOM 672 N GLY A 44 20.094 0.574 -11.448 1.00 0.00 N ATOM 673 CA GLY A 44 20.805 1.733 -10.916 1.00 0.00 C ATOM 674 C GLY A 44 20.036 3.035 -11.105 1.00 0.00 C ATOM 675 O GLY A 44 20.560 4.110 -10.821 1.00 0.00 O ATOM 0 H GLY A 44 19.435 0.156 -10.791 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.996 1.580 -9.854 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.775 1.815 -11.406 1.00 0.00 H new ATOM 679 N GLN A 45 18.795 2.937 -11.584 1.00 0.00 N ATOM 680 CA GLN A 45 17.899 4.065 -11.702 1.00 0.00 C ATOM 681 C GLN A 45 16.887 3.945 -10.579 1.00 0.00 C ATOM 682 O GLN A 45 16.340 2.869 -10.346 1.00 0.00 O ATOM 683 CB GLN A 45 17.184 4.017 -13.052 1.00 0.00 C ATOM 684 CG GLN A 45 18.090 4.635 -14.107 1.00 0.00 C ATOM 685 CD GLN A 45 17.525 4.490 -15.517 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.362 4.137 -15.707 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.355 4.765 -16.523 1.00 0.00 N ATOM 0 H GLN A 45 18.389 2.057 -11.902 1.00 0.00 H new ATOM 0 HA GLN A 45 18.444 5.007 -11.637 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.945 2.987 -13.316 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.240 4.560 -12.999 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.235 5.692 -13.884 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.071 4.162 -14.061 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.313 5.055 -16.329 1.00 0.00 H new ATOM 0 HE22 GLN A 45 18.032 4.685 -17.487 1.00 0.00 H new ATOM 696 N VAL A 46 16.646 5.058 -9.886 1.00 0.00 N ATOM 697 CA VAL A 46 15.769 5.067 -8.732 1.00 0.00 C ATOM 698 C VAL A 46 14.727 6.155 -8.927 1.00 0.00 C ATOM 699 O VAL A 46 15.055 7.272 -9.328 1.00 0.00 O ATOM 700 CB VAL A 46 16.577 5.282 -7.447 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.677 5.059 -6.231 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.767 4.332 -7.369 1.00 0.00 C ATOM 0 H VAL A 46 17.052 5.966 -10.111 1.00 0.00 H new ATOM 0 HA VAL A 46 15.265 4.106 -8.634 1.00 0.00 H new ATOM 0 HB VAL A 46 16.954 6.305 -7.456 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.253 5.212 -5.319 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.847 5.765 -6.259 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.288 4.041 -6.248 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.317 4.513 -6.445 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.412 3.302 -7.384 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.424 4.502 -8.222 1.00 0.00 H new ATOM 712 N PHE A 47 13.466 5.826 -8.640 1.00 0.00 N ATOM 713 CA PHE A 47 12.366 6.757 -8.818 1.00 0.00 C ATOM 714 C PHE A 47 11.481 6.732 -7.582 1.00 0.00 C ATOM 715 O PHE A 47 11.159 5.666 -7.068 1.00 0.00 O ATOM 716 CB PHE A 47 11.597 6.390 -10.079 1.00 0.00 C ATOM 717 CG PHE A 47 12.348 6.698 -11.355 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.235 5.765 -11.921 1.00 0.00 C ATOM 719 CD2 PHE A 47 12.154 7.938 -11.977 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.913 6.076 -13.109 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.850 8.254 -13.150 1.00 0.00 C ATOM 722 CZ PHE A 47 13.732 7.324 -13.715 1.00 0.00 C ATOM 0 H PHE A 47 13.187 4.913 -8.281 1.00 0.00 H new ATOM 0 HA PHE A 47 12.739 7.774 -8.939 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.360 5.326 -10.054 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.649 6.928 -10.086 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.394 4.810 -11.442 1.00 0.00 H new ATOM 0 HD2 PHE A 47 11.465 8.652 -11.550 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.576 5.351 -13.557 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.707 9.216 -13.620 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.272 7.570 -14.617 1.00 0.00 H new ATOM 732 N GLU A 48 11.094 7.920 -7.112 1.00 0.00 N ATOM 733 CA GLU A 48 10.431 8.105 -5.831 1.00 0.00 C ATOM 734 C GLU A 48 8.983 8.551 -6.032 1.00 0.00 C ATOM 735 O GLU A 48 8.705 9.425 -6.853 1.00 0.00 O ATOM 736 CB GLU A 48 11.220 9.139 -5.029 1.00 0.00 C ATOM 737 CG GLU A 48 10.794 9.141 -3.564 1.00 0.00 C ATOM 738 CD GLU A 48 11.372 10.353 -2.834 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.541 10.259 -2.400 1.00 0.00 O ATOM 740 OE2 GLU A 48 10.640 11.361 -2.722 1.00 0.00 O1- ATOM 0 H GLU A 48 11.237 8.791 -7.623 1.00 0.00 H new ATOM 0 HA GLU A 48 10.403 7.162 -5.285 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.286 8.923 -5.100 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.066 10.130 -5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.706 9.155 -3.497 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.132 8.224 -3.081 1.00 0.00 H new ATOM 747 N GLY A 49 8.062 7.945 -5.279 1.00 0.00 N ATOM 748 CA GLY A 49 6.636 8.231 -5.354 1.00 0.00 C ATOM 749 C GLY A 49 6.081 8.499 -3.957 1.00 0.00 C ATOM 750 O GLY A 49 6.400 7.768 -3.018 1.00 0.00 O ATOM 0 H GLY A 49 8.295 7.230 -4.590 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.464 9.096 -5.994 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.112 7.390 -5.807 1.00 0.00 H new ATOM 754 N SER A 50 5.253 9.540 -3.818 1.00 0.00 N ATOM 755 CA SER A 50 4.704 9.940 -2.530 1.00 0.00 C ATOM 756 C SER A 50 3.245 9.529 -2.409 1.00 0.00 C ATOM 757 O SER A 50 2.424 9.802 -3.284 1.00 0.00 O ATOM 758 CB SER A 50 4.834 11.458 -2.333 1.00 0.00 C ATOM 759 OG SER A 50 4.213 12.151 -3.400 1.00 0.00 O ATOM 0 H SER A 50 4.949 10.124 -4.597 1.00 0.00 H new ATOM 0 HA SER A 50 5.275 9.431 -1.753 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.376 11.749 -1.387 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.887 11.734 -2.276 1.00 0.00 H new ATOM 0 HG SER A 50 3.372 11.705 -3.634 1.00 0.00 H new ATOM 765 N GLY A 51 2.941 8.861 -1.296 1.00 0.00 N ATOM 766 CA GLY A 51 1.609 8.376 -0.997 1.00 0.00 C ATOM 767 C GLY A 51 1.207 8.645 0.452 1.00 0.00 C ATOM 768 O GLY A 51 2.067 8.772 1.330 1.00 0.00 O ATOM 0 H GLY A 51 3.627 8.643 -0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.892 8.853 -1.665 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.562 7.305 -1.192 1.00 0.00 H new ATOM 772 N PRO A 52 -0.104 8.733 0.696 1.00 0.00 N ATOM 773 CA PRO A 52 -0.676 8.707 2.019 1.00 0.00 C ATOM 774 C PRO A 52 -0.635 7.251 2.460 1.00 0.00 C ATOM 775 O PRO A 52 -0.894 6.355 1.658 1.00 0.00 O ATOM 776 CB PRO A 52 -2.117 9.187 1.861 1.00 0.00 C ATOM 777 CG PRO A 52 -2.465 8.632 0.484 1.00 0.00 C ATOM 778 CD PRO A 52 -1.162 8.836 -0.295 1.00 0.00 C ATOM 0 HA PRO A 52 -0.158 9.330 2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.770 8.793 2.640 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.195 10.274 1.899 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.750 7.581 0.530 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.298 9.168 0.029 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -1.047 8.082 -1.074 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -1.146 9.808 -0.788 1.00 0.00 H new ATOM 786 N THR A 53 -0.314 7.015 3.729 1.00 0.00 N ATOM 787 CA THR A 53 -0.274 5.692 4.332 1.00 0.00 C ATOM 788 C THR A 53 0.851 4.823 3.750 1.00 0.00 C ATOM 789 O THR A 53 1.925 4.800 4.341 1.00 0.00 O ATOM 790 CB THR A 53 -1.670 5.043 4.302 1.00 0.00 C ATOM 791 OG1 THR A 53 -2.038 4.567 3.025 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.728 6.040 4.775 1.00 0.00 C ATOM 0 H THR A 53 -0.069 7.760 4.381 1.00 0.00 H new ATOM 0 HA THR A 53 -0.013 5.793 5.385 1.00 0.00 H new ATOM 0 HB THR A 53 -1.616 4.185 4.973 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.006 5.304 2.379 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.710 5.568 4.749 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.503 6.353 5.795 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.726 6.911 4.119 1.00 0.00 H new ATOM 800 N LYS A 54 0.645 4.114 2.630 1.00 0.00 N ATOM 801 CA LYS A 54 1.702 3.335 1.968 1.00 0.00 C ATOM 802 C LYS A 54 1.358 2.947 0.526 1.00 0.00 C ATOM 803 O LYS A 54 2.261 2.809 -0.295 1.00 0.00 O ATOM 804 CB LYS A 54 1.953 2.007 2.708 1.00 0.00 C ATOM 805 CG LYS A 54 2.755 2.142 4.009 1.00 0.00 C ATOM 806 CD LYS A 54 3.294 0.779 4.446 1.00 0.00 C ATOM 807 CE LYS A 54 4.191 0.932 5.676 1.00 0.00 C ATOM 808 NZ LYS A 54 4.824 -0.350 6.039 1.00 0.00 N1+ ATOM 0 H LYS A 54 -0.258 4.065 2.158 1.00 0.00 H new ATOM 0 HA LYS A 54 2.574 3.989 1.980 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.992 1.546 2.935 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.482 1.328 2.039 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.582 2.838 3.864 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.122 2.558 4.793 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.465 0.108 4.673 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.857 0.325 3.631 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.961 1.677 5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.601 1.300 6.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.426 -0.215 6.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.088 -1.053 6.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.405 -0.687 5.245 1.00 0.00 H new ATOM 822 N LYS A 55 0.067 2.771 0.214 1.00 0.00 N ATOM 823 CA LYS A 55 -0.404 2.194 -1.045 1.00 0.00 C ATOM 824 C LYS A 55 0.129 2.925 -2.276 1.00 0.00 C ATOM 825 O LYS A 55 0.933 2.386 -3.034 1.00 0.00 O ATOM 826 CB LYS A 55 -1.933 2.192 -1.006 1.00 0.00 C ATOM 827 CG LYS A 55 -2.546 1.635 -2.291 1.00 0.00 C ATOM 828 CD LYS A 55 -4.061 1.710 -2.146 1.00 0.00 C ATOM 829 CE LYS A 55 -4.749 1.329 -3.454 1.00 0.00 C ATOM 830 NZ LYS A 55 -6.214 1.449 -3.343 1.00 0.00 N1+ ATOM 0 H LYS A 55 -0.691 3.032 0.844 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.021 1.178 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.272 1.598 -0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.291 3.209 -0.846 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.215 2.211 -3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.227 0.605 -2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.388 1.042 -1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.354 2.719 -1.856 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.389 1.972 -4.257 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.485 0.306 -3.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.654 1.183 -4.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.558 0.817 -2.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.465 2.431 -3.111 1.00 0.00 H new ATOM 844 N LYS A 56 -0.335 4.163 -2.461 1.00 0.00 N ATOM 845 CA LYS A 56 -0.010 5.015 -3.598 1.00 0.00 C ATOM 846 C LYS A 56 1.489 5.217 -3.784 1.00 0.00 C ATOM 847 O LYS A 56 1.953 5.299 -4.920 1.00 0.00 O ATOM 848 CB LYS A 56 -0.707 6.350 -3.371 1.00 0.00 C ATOM 849 CG LYS A 56 -0.490 7.232 -4.595 1.00 0.00 C ATOM 850 CD LYS A 56 -1.240 8.549 -4.447 1.00 0.00 C ATOM 851 CE LYS A 56 -1.112 9.274 -5.779 1.00 0.00 C ATOM 852 NZ LYS A 56 -1.822 10.569 -5.765 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.968 4.611 -1.799 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.354 4.533 -4.513 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.773 6.195 -3.201 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.310 6.836 -2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.575 7.426 -4.726 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.831 6.712 -5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.287 8.373 -4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.818 9.146 -3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.058 9.439 -6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.514 8.647 -6.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.713 11.035 -6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.832 10.409 -5.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.422 11.176 -5.022 1.00 0.00 H new ATOM 866 N ALA A 57 2.245 5.296 -2.686 1.00 0.00 N ATOM 867 CA ALA A 57 3.670 5.593 -2.743 1.00 0.00 C ATOM 868 C ALA A 57 4.407 4.611 -3.657 1.00 0.00 C ATOM 869 O ALA A 57 4.902 5.001 -4.714 1.00 0.00 O ATOM 870 CB ALA A 57 4.248 5.572 -1.327 1.00 0.00 C ATOM 0 H ALA A 57 1.886 5.156 -1.742 1.00 0.00 H new ATOM 0 HA ALA A 57 3.807 6.587 -3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.314 5.794 -1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.744 6.321 -0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.098 4.586 -0.888 1.00 0.00 H new ATOM 876 N LYS A 58 4.481 3.339 -3.243 1.00 0.00 N ATOM 877 CA LYS A 58 5.153 2.309 -4.021 1.00 0.00 C ATOM 878 C LYS A 58 4.572 2.240 -5.434 1.00 0.00 C ATOM 879 O LYS A 58 5.310 2.058 -6.395 1.00 0.00 O ATOM 880 CB LYS A 58 5.079 0.961 -3.284 1.00 0.00 C ATOM 881 CG LYS A 58 3.906 0.119 -3.765 1.00 0.00 C ATOM 882 CD LYS A 58 3.597 -1.039 -2.820 1.00 0.00 C ATOM 883 CE LYS A 58 2.489 -1.896 -3.430 1.00 0.00 C ATOM 884 NZ LYS A 58 1.188 -1.202 -3.411 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.079 3.005 -2.367 1.00 0.00 H new ATOM 0 HA LYS A 58 6.208 2.562 -4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.008 0.412 -3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.985 1.137 -2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.023 0.751 -3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.127 -0.274 -4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.491 -1.640 -2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.286 -0.658 -1.847 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.750 -2.151 -4.457 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.409 -2.833 -2.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.435 -1.869 -3.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.006 -0.832 -2.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.205 -0.415 -4.090 1.00 0.00 H new ATOM 898 N LEU A 59 3.244 2.386 -5.551 1.00 0.00 N ATOM 899 CA LEU A 59 2.531 2.298 -6.819 1.00 0.00 C ATOM 900 C LEU A 59 3.100 3.287 -7.833 1.00 0.00 C ATOM 901 O LEU A 59 3.722 2.901 -8.815 1.00 0.00 O ATOM 902 CB LEU A 59 1.034 2.529 -6.575 1.00 0.00 C ATOM 903 CG LEU A 59 0.142 1.927 -7.666 1.00 0.00 C ATOM 904 CD1 LEU A 59 -1.223 2.601 -7.626 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.700 2.108 -9.072 1.00 0.00 C ATOM 0 H LEU A 59 2.634 2.570 -4.754 1.00 0.00 H new ATOM 0 HA LEU A 59 2.663 1.302 -7.242 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.759 2.098 -5.612 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.845 3.600 -6.511 1.00 0.00 H new ATOM 0 HG LEU A 59 0.084 0.858 -7.459 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.861 2.176 -8.401 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -1.680 2.439 -6.650 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.106 3.671 -7.799 1.00 0.00 H new ATOM 0 HD21 LEU A 59 0.019 1.659 -9.794 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.807 3.171 -9.287 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.674 1.624 -9.142 1.00 0.00 H new ATOM 917 N HIS A 60 2.881 4.580 -7.582 1.00 0.00 N ATOM 918 CA HIS A 60 3.374 5.675 -8.404 1.00 0.00 C ATOM 919 C HIS A 60 4.872 5.535 -8.678 1.00 0.00 C ATOM 920 O HIS A 60 5.312 5.742 -9.809 1.00 0.00 O ATOM 921 CB HIS A 60 3.073 6.996 -7.691 1.00 0.00 C ATOM 922 CG HIS A 60 3.047 8.174 -8.624 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.980 9.216 -8.648 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.096 8.389 -9.577 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.554 10.042 -9.618 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.433 9.569 -10.196 1.00 0.00 N ATOM 0 H HIS A 60 2.340 4.897 -6.778 1.00 0.00 H new ATOM 0 HA HIS A 60 2.870 5.654 -9.370 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.110 6.919 -7.185 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.825 7.166 -6.920 1.00 0.00 H new ATOM 0 HD2 HIS A 60 1.248 7.759 -9.801 1.00 0.00 H new ATOM 0 HE1 HIS A 60 4.045 10.963 -9.897 1.00 0.00 H new ATOM 0 HE2 HIS A 60 1.922 10.010 -10.961 1.00 0.00 H new ATOM 934 N ALA A 61 5.658 5.181 -7.652 1.00 0.00 N ATOM 935 CA ALA A 61 7.078 4.923 -7.834 1.00 0.00 C ATOM 936 C ALA A 61 7.281 3.851 -8.903 1.00 0.00 C ATOM 937 O ALA A 61 8.130 3.999 -9.781 1.00 0.00 O ATOM 938 CB ALA A 61 7.695 4.509 -6.496 1.00 0.00 C ATOM 0 H ALA A 61 5.328 5.069 -6.693 1.00 0.00 H new ATOM 0 HA ALA A 61 7.579 5.829 -8.175 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.759 4.315 -6.631 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.561 5.311 -5.770 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.205 3.606 -6.133 1.00 0.00 H new ATOM 944 N ALA A 62 6.497 2.771 -8.821 1.00 0.00 N ATOM 945 CA ALA A 62 6.523 1.705 -9.805 1.00 0.00 C ATOM 946 C ALA A 62 6.283 2.260 -11.194 1.00 0.00 C ATOM 947 O ALA A 62 7.056 1.984 -12.096 1.00 0.00 O ATOM 948 CB ALA A 62 5.460 0.653 -9.505 1.00 0.00 C ATOM 0 H ALA A 62 5.828 2.619 -8.066 1.00 0.00 H new ATOM 0 HA ALA A 62 7.508 1.241 -9.758 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.503 -0.133 -10.259 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.642 0.222 -8.520 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.474 1.117 -9.521 1.00 0.00 H new ATOM 954 N GLU A 63 5.214 3.040 -11.361 1.00 0.00 N ATOM 955 CA GLU A 63 4.856 3.610 -12.654 1.00 0.00 C ATOM 956 C GLU A 63 6.038 4.356 -13.276 1.00 0.00 C ATOM 957 O GLU A 63 6.394 4.125 -14.433 1.00 0.00 O ATOM 958 CB GLU A 63 3.669 4.575 -12.513 1.00 0.00 C ATOM 959 CG GLU A 63 2.537 4.010 -11.654 1.00 0.00 C ATOM 960 CD GLU A 63 1.235 4.774 -11.882 1.00 0.00 C ATOM 961 OE1 GLU A 63 0.616 4.554 -12.948 1.00 0.00 O ATOM 962 OE2 GLU A 63 0.869 5.572 -10.995 1.00 0.00 O1- ATOM 0 H GLU A 63 4.577 3.292 -10.605 1.00 0.00 H new ATOM 0 HA GLU A 63 4.576 2.783 -13.307 1.00 0.00 H new ATOM 0 HB2 GLU A 63 4.018 5.510 -12.075 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.282 4.813 -13.504 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.389 2.956 -11.890 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.814 4.065 -10.601 1.00 0.00 H new ATOM 969 N LYS A 64 6.649 5.250 -12.488 1.00 0.00 N ATOM 970 CA LYS A 64 7.809 6.008 -12.927 1.00 0.00 C ATOM 971 C LYS A 64 8.922 5.076 -13.394 1.00 0.00 C ATOM 972 O LYS A 64 9.269 5.057 -14.574 1.00 0.00 O ATOM 973 CB LYS A 64 8.328 6.904 -11.797 1.00 0.00 C ATOM 974 CG LYS A 64 7.354 8.039 -11.481 1.00 0.00 C ATOM 975 CD LYS A 64 7.951 8.898 -10.365 1.00 0.00 C ATOM 976 CE LYS A 64 6.999 10.038 -10.021 1.00 0.00 C ATOM 977 NZ LYS A 64 7.574 10.910 -8.981 1.00 0.00 N1+ ATOM 0 H LYS A 64 6.349 5.461 -11.536 1.00 0.00 H new ATOM 0 HA LYS A 64 7.500 6.634 -13.764 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.489 6.304 -10.902 1.00 0.00 H new ATOM 0 HB3 LYS A 64 9.294 7.322 -12.079 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.177 8.644 -12.370 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.390 7.635 -11.173 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.134 8.286 -9.482 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.914 9.300 -10.679 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.788 10.623 -10.916 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.049 9.631 -9.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.824 11.503 -8.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.999 10.325 -8.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.305 11.518 -9.403 1.00 0.00 H new ATOM 991 N ALA A 65 9.483 4.304 -12.457 1.00 0.00 N ATOM 992 CA ALA A 65 10.578 3.395 -12.755 1.00 0.00 C ATOM 993 C ALA A 65 10.245 2.415 -13.869 1.00 0.00 C ATOM 994 O ALA A 65 11.116 2.079 -14.654 1.00 0.00 O ATOM 995 CB ALA A 65 10.975 2.648 -11.492 1.00 0.00 C ATOM 0 H ALA A 65 9.189 4.296 -11.480 1.00 0.00 H new ATOM 0 HA ALA A 65 11.414 3.996 -13.112 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.796 1.966 -11.715 1.00 0.00 H new ATOM 0 HB2 ALA A 65 11.292 3.362 -10.732 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.122 2.079 -11.122 1.00 0.00 H new ATOM 1001 N LEU A 66 8.995 1.954 -13.937 1.00 0.00 N ATOM 1002 CA LEU A 66 8.511 1.061 -14.976 1.00 0.00 C ATOM 1003 C LEU A 66 8.783 1.682 -16.341 1.00 0.00 C ATOM 1004 O LEU A 66 9.474 1.086 -17.170 1.00 0.00 O ATOM 1005 CB LEU A 66 7.027 0.804 -14.677 1.00 0.00 C ATOM 1006 CG LEU A 66 6.198 0.052 -15.715 1.00 0.00 C ATOM 1007 CD1 LEU A 66 5.010 -0.557 -14.977 1.00 0.00 C ATOM 1008 CD2 LEU A 66 5.589 0.988 -16.757 1.00 0.00 C ATOM 0 H LEU A 66 8.280 2.200 -13.253 1.00 0.00 H new ATOM 0 HA LEU A 66 9.023 0.099 -14.992 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.968 0.250 -13.740 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.550 1.769 -14.507 1.00 0.00 H new ATOM 0 HG LEU A 66 6.848 -0.671 -16.208 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.387 -1.107 -15.682 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.371 -1.237 -14.205 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.423 0.237 -14.516 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.009 0.407 -17.473 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.938 1.709 -16.262 1.00 0.00 H new ATOM 0 HD23 LEU A 66 6.385 1.518 -17.280 1.00 0.00 H new ATOM 1020 N ARG A 67 8.235 2.877 -16.584 1.00 0.00 N ATOM 1021 CA ARG A 67 8.426 3.563 -17.852 1.00 0.00 C ATOM 1022 C ARG A 67 9.908 3.774 -18.144 1.00 0.00 C ATOM 1023 O ARG A 67 10.380 3.468 -19.238 1.00 0.00 O ATOM 1024 CB ARG A 67 7.648 4.875 -17.827 1.00 0.00 C ATOM 1025 CG ARG A 67 6.152 4.550 -17.805 1.00 0.00 C ATOM 1026 CD ARG A 67 5.355 5.829 -17.591 1.00 0.00 C ATOM 1027 NE ARG A 67 3.914 5.566 -17.622 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.981 6.472 -17.315 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.321 7.707 -16.949 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.692 6.144 -17.374 1.00 0.00 N ATOM 0 H ARG A 67 7.656 3.384 -15.914 1.00 0.00 H new ATOM 0 HA ARG A 67 8.040 2.948 -18.665 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.922 5.461 -16.950 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.892 5.477 -18.702 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.858 4.079 -18.743 1.00 0.00 H new ATOM 0 HG3 ARG A 67 5.936 3.837 -17.009 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.626 6.274 -16.633 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.612 6.554 -18.363 1.00 0.00 H new ATOM 0 HE ARG A 67 3.604 4.633 -17.895 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.305 7.972 -16.900 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.598 8.388 -16.718 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.418 5.202 -17.653 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.979 6.835 -17.140 1.00 0.00 H new ATOM 1044 N SER A 68 10.640 4.287 -17.156 1.00 0.00 N ATOM 1045 CA SER A 68 12.071 4.520 -17.264 1.00 0.00 C ATOM 1046 C SER A 68 12.850 3.253 -17.634 1.00 0.00 C ATOM 1047 O SER A 68 13.586 3.221 -18.618 1.00 0.00 O ATOM 1048 CB SER A 68 12.585 5.112 -15.952 1.00 0.00 C ATOM 1049 OG SER A 68 11.863 6.292 -15.673 1.00 0.00 O ATOM 0 H SER A 68 10.249 4.553 -16.252 1.00 0.00 H new ATOM 0 HA SER A 68 12.236 5.226 -18.078 1.00 0.00 H new ATOM 0 HB2 SER A 68 12.464 4.394 -15.141 1.00 0.00 H new ATOM 0 HB3 SER A 68 13.650 5.330 -16.028 1.00 0.00 H new ATOM 0 HG SER A 68 12.074 6.598 -14.766 1.00 0.00 H new ATOM 1055 N PHE A 69 12.673 2.207 -16.828 1.00 0.00 N ATOM 1056 CA PHE A 69 13.311 0.902 -16.926 1.00 0.00 C ATOM 1057 C PHE A 69 13.090 0.269 -18.294 1.00 0.00 C ATOM 1058 O PHE A 69 13.999 -0.362 -18.831 1.00 0.00 O ATOM 1059 CB PHE A 69 12.717 0.044 -15.810 1.00 0.00 C ATOM 1060 CG PHE A 69 13.185 -1.384 -15.672 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.441 -1.814 -16.121 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.315 -2.297 -15.059 1.00 0.00 C ATOM 1063 CE1 PHE A 69 14.827 -3.147 -15.917 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.692 -3.634 -14.881 1.00 0.00 C ATOM 1065 CZ PHE A 69 13.951 -4.067 -15.323 1.00 0.00 C ATOM 0 H PHE A 69 12.034 2.256 -16.034 1.00 0.00 H new ATOM 0 HA PHE A 69 14.392 0.992 -16.815 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.912 0.549 -14.864 1.00 0.00 H new ATOM 0 HB3 PHE A 69 11.636 0.027 -15.945 1.00 0.00 H new ATOM 0 HD1 PHE A 69 15.106 -1.125 -16.620 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.344 -1.966 -14.721 1.00 0.00 H new ATOM 0 HE1 PHE A 69 15.812 -3.469 -16.221 1.00 0.00 H new ATOM 0 HE2 PHE A 69 12.016 -4.329 -14.405 1.00 0.00 H new ATOM 0 HZ PHE A 69 14.243 -5.100 -15.207 1.00 0.00 H new ATOM 1075 N VAL A 70 11.896 0.427 -18.872 1.00 0.00 N ATOM 1076 CA VAL A 70 11.611 -0.042 -20.226 1.00 0.00 C ATOM 1077 C VAL A 70 12.594 0.528 -21.257 1.00 0.00 C ATOM 1078 O VAL A 70 12.679 0.022 -22.375 1.00 0.00 O ATOM 1079 CB VAL A 70 10.147 0.258 -20.568 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.839 0.097 -22.058 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.248 -0.718 -19.807 1.00 0.00 C ATOM 0 H VAL A 70 11.105 0.881 -18.415 1.00 0.00 H new ATOM 0 HA VAL A 70 11.756 -1.122 -20.265 1.00 0.00 H new ATOM 0 HB VAL A 70 9.964 1.295 -20.288 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.788 0.323 -22.239 1.00 0.00 H new ATOM 0 HG12 VAL A 70 10.461 0.782 -22.634 1.00 0.00 H new ATOM 0 HG13 VAL A 70 10.048 -0.928 -22.364 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.204 -0.512 -20.044 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.491 -1.740 -20.098 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.407 -0.599 -18.735 1.00 0.00 H new ATOM 1091 N GLN A 71 13.337 1.580 -20.898 1.00 0.00 N ATOM 1092 CA GLN A 71 14.305 2.208 -21.786 1.00 0.00 C ATOM 1093 C GLN A 71 15.738 1.909 -21.349 1.00 0.00 C ATOM 1094 O GLN A 71 16.680 2.273 -22.053 1.00 0.00 O ATOM 1095 CB GLN A 71 14.056 3.719 -21.840 1.00 0.00 C ATOM 1096 CG GLN A 71 12.626 4.032 -22.282 1.00 0.00 C ATOM 1097 CD GLN A 71 12.356 5.535 -22.289 1.00 0.00 C ATOM 1098 OE1 GLN A 71 13.191 6.330 -22.713 1.00 0.00 O ATOM 1099 NE2 GLN A 71 11.178 5.936 -21.813 1.00 0.00 N ATOM 0 H GLN A 71 13.279 2.017 -19.978 1.00 0.00 H new ATOM 0 HA GLN A 71 14.177 1.791 -22.785 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.239 4.155 -20.858 1.00 0.00 H new ATOM 0 HB3 GLN A 71 14.762 4.181 -22.530 1.00 0.00 H new ATOM 0 HG2 GLN A 71 12.456 3.627 -23.279 1.00 0.00 H new ATOM 0 HG3 GLN A 71 11.921 3.538 -21.613 1.00 0.00 H new ATOM 0 HE21 GLN A 71 10.507 5.250 -21.468 1.00 0.00 H new ATOM 0 HE22 GLN A 71 10.947 6.929 -21.793 1.00 0.00 H new ATOM 1108 N PHE A 72 15.906 1.247 -20.198 1.00 0.00 N ATOM 1109 CA PHE A 72 17.206 0.810 -19.694 1.00 0.00 C ATOM 1110 C PHE A 72 17.024 -0.478 -18.892 1.00 0.00 C ATOM 1111 O PHE A 72 17.270 -0.500 -17.687 1.00 0.00 O ATOM 1112 CB PHE A 72 17.832 1.885 -18.806 1.00 0.00 C ATOM 1113 CG PHE A 72 17.893 3.263 -19.426 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.996 3.635 -20.206 1.00 0.00 C ATOM 1115 CD2 PHE A 72 16.845 4.172 -19.216 1.00 0.00 C ATOM 1116 CE1 PHE A 72 19.053 4.915 -20.777 1.00 0.00 C ATOM 1117 CE2 PHE A 72 16.903 5.450 -19.790 1.00 0.00 C ATOM 1118 CZ PHE A 72 18.006 5.821 -20.565 1.00 0.00 C ATOM 0 H PHE A 72 15.130 0.998 -19.585 1.00 0.00 H new ATOM 0 HA PHE A 72 17.871 0.633 -20.539 1.00 0.00 H new ATOM 0 HB2 PHE A 72 17.265 1.945 -17.877 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.843 1.575 -18.543 1.00 0.00 H new ATOM 0 HD1 PHE A 72 19.803 2.936 -20.368 1.00 0.00 H new ATOM 0 HD2 PHE A 72 15.995 3.888 -18.613 1.00 0.00 H new ATOM 0 HE1 PHE A 72 19.903 5.201 -21.379 1.00 0.00 H new ATOM 0 HE2 PHE A 72 16.095 6.149 -19.633 1.00 0.00 H new ATOM 0 HZ PHE A 72 18.051 6.808 -21.001 1.00 0.00 H new ATOM 1128 N PRO A 73 16.610 -1.562 -19.554 1.00 0.00 N ATOM 1129 CA PRO A 73 16.360 -2.836 -18.924 1.00 0.00 C ATOM 1130 C PRO A 73 17.666 -3.533 -18.548 1.00 0.00 C ATOM 1131 O PRO A 73 18.758 -3.028 -18.814 1.00 0.00 O ATOM 1132 CB PRO A 73 15.572 -3.637 -19.952 1.00 0.00 C ATOM 1133 CG PRO A 73 16.102 -3.102 -21.280 1.00 0.00 C ATOM 1134 CD PRO A 73 16.340 -1.626 -20.971 1.00 0.00 C ATOM 0 HA PRO A 73 15.809 -2.729 -17.990 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.746 -4.708 -19.850 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.498 -3.478 -19.852 1.00 0.00 H new ATOM 0 HG2 PRO A 73 17.020 -3.606 -21.583 1.00 0.00 H new ATOM 0 HG3 PRO A 73 15.383 -3.237 -22.088 1.00 0.00 H new ATOM 0 HD2 PRO A 73 17.179 -1.236 -21.547 1.00 0.00 H new ATOM 0 HD3 PRO A 73 15.468 -1.026 -21.231 1.00 0.00 H new