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 X(o=0,f=-0.48) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.46) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 21 GLN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.0158 USER MOD Single : A 23 MET CE :methyl 170:sc= 0 (180deg=-0.0931) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -9.2! C(o=-9.2!,f=-5.1!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.164 USER MOD Single : A 32 HIS : no HD1:sc= -0.476 X(o=-0.48,f=-0.032) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= -0.0799 USER MOD Single : A 43 ASN : amide:sc= -0.343 K(o=-0.34,f=-1.1) USER MOD Single : A 45 GLN : amide:sc= 1.11 K(o=1.1,f=-0.81) USER MOD Single : A 50 SER OG : rot 38:sc= 0.125 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -112:sc= 0.354 (180deg=-0.185) USER MOD Single : A 55 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00387) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -2.02! K(o=-2!,f=-1.1) USER MOD Single : A 64 LYS NZ :NH3+ -167:sc= -0.0185 (180deg=-0.199) USER MOD Single : A 68 SER OG : rot -144:sc= 1.85 USER MOD Single : A 71 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.596 -0.007 -10.016 1.00 0.00 N ATOM 74 CA PRO A 6 -4.146 0.062 -9.935 1.00 0.00 C ATOM 75 C PRO A 6 -3.500 -1.277 -10.288 1.00 0.00 C ATOM 76 O PRO A 6 -2.316 -1.322 -10.622 1.00 0.00 O ATOM 77 CB PRO A 6 -3.854 0.460 -8.488 1.00 0.00 C ATOM 78 CG PRO A 6 -5.047 -0.096 -7.713 1.00 0.00 C ATOM 79 CD PRO A 6 -6.197 0.084 -8.699 1.00 0.00 C ATOM 0 HA PRO A 6 -3.733 0.777 -10.646 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.914 0.033 -8.137 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.774 1.542 -8.378 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.904 -1.143 -7.444 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.219 0.451 -6.786 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.957 -0.685 -8.560 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.688 1.047 -8.557 1.00 0.00 H new ATOM 87 N LYS A 7 -4.273 -2.369 -10.214 1.00 0.00 N ATOM 88 CA LYS A 7 -3.780 -3.704 -10.513 1.00 0.00 C ATOM 89 C LYS A 7 -3.051 -3.708 -11.848 1.00 0.00 C ATOM 90 O LYS A 7 -2.054 -4.400 -12.006 1.00 0.00 O ATOM 91 CB LYS A 7 -4.954 -4.692 -10.523 1.00 0.00 C ATOM 92 CG LYS A 7 -5.664 -4.699 -9.168 1.00 0.00 C ATOM 93 CD LYS A 7 -6.862 -5.654 -9.207 1.00 0.00 C ATOM 94 CE LYS A 7 -7.584 -5.621 -7.859 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.758 -6.512 -7.858 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.256 -2.343 -9.944 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.072 -4.012 -9.744 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.659 -4.419 -11.308 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.591 -5.693 -10.755 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.969 -5.006 -8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.999 -3.692 -8.919 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.546 -5.365 -10.005 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.526 -6.667 -9.427 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.896 -5.921 -7.068 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.899 -4.601 -7.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.227 -6.468 -6.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.424 -6.209 -8.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.453 -7.488 -8.046 1.00 0.00 H new ATOM 109 N ASN A 8 -3.547 -2.930 -12.808 1.00 0.00 N ATOM 110 CA ASN A 8 -2.910 -2.755 -14.104 1.00 0.00 C ATOM 111 C ASN A 8 -1.461 -2.281 -13.959 1.00 0.00 C ATOM 112 O ASN A 8 -0.562 -2.900 -14.525 1.00 0.00 O ATOM 113 CB ASN A 8 -3.735 -1.765 -14.928 1.00 0.00 C ATOM 114 CG ASN A 8 -3.164 -1.567 -16.326 1.00 0.00 C ATOM 115 OD1 ASN A 8 -2.644 -2.495 -16.935 1.00 0.00 O ATOM 116 ND2 ASN A 8 -3.256 -0.346 -16.841 1.00 0.00 N ATOM 0 H ASN A 8 -4.412 -2.399 -12.703 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.874 -3.716 -14.617 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.761 -2.124 -15.004 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.770 -0.805 -14.412 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.887 -0.156 -17.773 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.696 0.402 -16.305 1.00 0.00 H new ATOM 123 N ALA A 9 -1.223 -1.195 -13.210 1.00 0.00 N ATOM 124 CA ALA A 9 0.132 -0.718 -12.968 1.00 0.00 C ATOM 125 C ALA A 9 0.979 -1.838 -12.367 1.00 0.00 C ATOM 126 O ALA A 9 2.073 -2.119 -12.859 1.00 0.00 O ATOM 127 CB ALA A 9 0.128 0.506 -12.041 1.00 0.00 C ATOM 0 H ALA A 9 -1.953 -0.637 -12.766 1.00 0.00 H new ATOM 0 HA ALA A 9 0.566 -0.416 -13.921 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.152 0.842 -11.877 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.448 1.309 -12.501 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.323 0.238 -11.086 1.00 0.00 H new ATOM 133 N LEU A 10 0.467 -2.474 -11.307 1.00 0.00 N ATOM 134 CA LEU A 10 1.191 -3.548 -10.643 1.00 0.00 C ATOM 135 C LEU A 10 1.571 -4.673 -11.606 1.00 0.00 C ATOM 136 O LEU A 10 2.747 -5.003 -11.738 1.00 0.00 O ATOM 137 CB LEU A 10 0.377 -4.101 -9.471 1.00 0.00 C ATOM 138 CG LEU A 10 0.301 -3.209 -8.216 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.520 -2.297 -8.040 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.922 -2.305 -8.229 1.00 0.00 C ATOM 0 H LEU A 10 -0.442 -2.260 -10.897 1.00 0.00 H new ATOM 0 HA LEU A 10 2.119 -3.121 -10.262 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.638 -4.291 -9.818 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.801 -5.063 -9.183 1.00 0.00 H new ATOM 0 HG LEU A 10 0.254 -3.920 -7.392 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.399 -1.698 -7.137 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.420 -2.905 -7.954 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.609 -1.638 -8.904 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.933 -1.695 -7.326 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.886 -1.656 -9.104 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.825 -2.915 -8.267 1.00 0.00 H new ATOM 152 N MET A 11 0.581 -5.270 -12.275 1.00 0.00 N ATOM 153 CA MET A 11 0.806 -6.388 -13.184 1.00 0.00 C ATOM 154 C MET A 11 1.827 -6.045 -14.259 1.00 0.00 C ATOM 155 O MET A 11 2.786 -6.788 -14.460 1.00 0.00 O ATOM 156 CB MET A 11 -0.509 -6.792 -13.858 1.00 0.00 C ATOM 157 CG MET A 11 -1.507 -7.342 -12.844 1.00 0.00 C ATOM 158 SD MET A 11 -0.974 -8.835 -11.983 1.00 0.00 S ATOM 159 CE MET A 11 -2.270 -8.821 -10.724 1.00 0.00 C ATOM 0 H MET A 11 -0.397 -4.989 -12.199 1.00 0.00 H new ATOM 0 HA MET A 11 1.194 -7.215 -12.590 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.941 -5.929 -14.364 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.312 -7.544 -14.622 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.714 -6.569 -12.104 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.445 -7.552 -13.357 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.141 -9.675 -10.059 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.206 -7.899 -10.147 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.246 -8.881 -11.206 1.00 0.00 H new ATOM 169 N GLN A 12 1.617 -4.917 -14.943 1.00 0.00 N ATOM 170 CA GLN A 12 2.476 -4.486 -16.026 1.00 0.00 C ATOM 171 C GLN A 12 3.920 -4.387 -15.547 1.00 0.00 C ATOM 172 O GLN A 12 4.847 -4.877 -16.192 1.00 0.00 O ATOM 173 CB GLN A 12 1.944 -3.151 -16.535 1.00 0.00 C ATOM 174 CG GLN A 12 2.763 -2.664 -17.723 1.00 0.00 C ATOM 175 CD GLN A 12 2.715 -3.631 -18.902 1.00 0.00 C ATOM 176 OE1 GLN A 12 1.665 -4.180 -19.223 1.00 0.00 O ATOM 177 NE2 GLN A 12 3.855 -3.848 -19.557 1.00 0.00 N ATOM 0 H GLN A 12 0.842 -4.282 -14.753 1.00 0.00 H new ATOM 0 HA GLN A 12 2.470 -5.207 -16.843 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.899 -3.257 -16.826 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.978 -2.411 -15.735 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.392 -1.690 -18.041 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.799 -2.525 -17.413 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.710 -3.375 -19.264 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.873 -4.487 -20.352 1.00 0.00 H new ATOM 186 N LEU A 13 4.105 -3.735 -14.395 1.00 0.00 N ATOM 187 CA LEU A 13 5.404 -3.635 -13.773 1.00 0.00 C ATOM 188 C LEU A 13 5.998 -5.021 -13.549 1.00 0.00 C ATOM 189 O LEU A 13 7.105 -5.292 -14.007 1.00 0.00 O ATOM 190 CB LEU A 13 5.288 -2.885 -12.444 1.00 0.00 C ATOM 191 CG LEU A 13 6.665 -2.819 -11.791 1.00 0.00 C ATOM 192 CD1 LEU A 13 7.585 -1.973 -12.667 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.578 -2.210 -10.400 1.00 0.00 C ATOM 0 H LEU A 13 3.357 -3.269 -13.881 1.00 0.00 H new ATOM 0 HA LEU A 13 6.069 -3.081 -14.436 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.902 -1.880 -12.611 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.583 -3.392 -11.786 1.00 0.00 H new ATOM 0 HG LEU A 13 7.061 -3.830 -11.694 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.573 -1.918 -12.210 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.666 -2.427 -13.654 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.173 -0.968 -12.763 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.573 -2.174 -9.956 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.175 -1.200 -10.470 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.924 -2.819 -9.776 1.00 0.00 H new ATOM 205 N ASN A 14 5.263 -5.889 -12.849 1.00 0.00 N ATOM 206 CA ASN A 14 5.760 -7.209 -12.500 1.00 0.00 C ATOM 207 C ASN A 14 6.187 -7.955 -13.756 1.00 0.00 C ATOM 208 O ASN A 14 7.179 -8.682 -13.746 1.00 0.00 O ATOM 209 CB ASN A 14 4.687 -7.988 -11.737 1.00 0.00 C ATOM 210 CG ASN A 14 4.347 -7.355 -10.394 1.00 0.00 C ATOM 211 OD1 ASN A 14 5.099 -6.541 -9.867 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.204 -7.729 -9.829 1.00 0.00 N ATOM 0 H ASN A 14 4.319 -5.694 -12.515 1.00 0.00 H new ATOM 0 HA ASN A 14 6.631 -7.105 -11.853 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.785 -8.047 -12.345 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.031 -9.010 -11.576 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.928 -7.337 -8.929 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.603 -8.408 -10.295 1.00 0.00 H new ATOM 219 N GLU A 15 5.429 -7.770 -14.841 1.00 0.00 N ATOM 220 CA GLU A 15 5.747 -8.332 -16.140 1.00 0.00 C ATOM 221 C GLU A 15 7.148 -7.912 -16.579 1.00 0.00 C ATOM 222 O GLU A 15 8.012 -8.766 -16.773 1.00 0.00 O ATOM 223 CB GLU A 15 4.691 -7.878 -17.152 1.00 0.00 C ATOM 224 CG GLU A 15 4.879 -8.581 -18.496 1.00 0.00 C ATOM 225 CD GLU A 15 3.807 -8.138 -19.491 1.00 0.00 C ATOM 226 OE1 GLU A 15 2.609 -8.337 -19.191 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 4.199 -7.601 -20.553 1.00 0.00 O ATOM 0 H GLU A 15 4.571 -7.219 -14.833 1.00 0.00 H new ATOM 0 HA GLU A 15 5.737 -9.420 -16.080 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.695 -8.090 -16.763 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.756 -6.799 -17.290 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.868 -8.356 -18.895 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.830 -9.661 -18.357 1.00 0.00 H new ATOM 296 N LEU A 20 14.466 -6.588 -8.834 1.00 0.00 N ATOM 297 CA LEU A 20 14.532 -5.238 -8.280 1.00 0.00 C ATOM 298 C LEU A 20 14.467 -5.157 -6.758 1.00 0.00 C ATOM 299 O LEU A 20 14.400 -6.178 -6.077 1.00 0.00 O ATOM 300 CB LEU A 20 13.395 -4.422 -8.887 1.00 0.00 C ATOM 301 CG LEU A 20 11.975 -4.677 -8.362 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.580 -6.140 -8.201 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.754 -3.934 -7.058 1.00 0.00 C ATOM 0 HA LEU A 20 15.514 -4.842 -8.540 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.623 -3.367 -8.738 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.392 -4.599 -9.963 1.00 0.00 H new ATOM 0 HG LEU A 20 11.321 -4.295 -9.146 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.559 -6.202 -7.825 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.642 -6.642 -9.167 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.256 -6.624 -7.496 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.743 -4.124 -6.698 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.474 -4.279 -6.316 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.886 -2.864 -7.222 1.00 0.00 H new ATOM 315 N GLN A 21 14.483 -3.918 -6.240 1.00 0.00 N ATOM 316 CA GLN A 21 14.324 -3.657 -4.815 1.00 0.00 C ATOM 317 C GLN A 21 13.358 -2.492 -4.548 1.00 0.00 C ATOM 318 O GLN A 21 13.437 -1.462 -5.214 1.00 0.00 O ATOM 319 CB GLN A 21 15.685 -3.335 -4.203 1.00 0.00 C ATOM 320 CG GLN A 21 16.752 -4.324 -4.677 1.00 0.00 C ATOM 321 CD GLN A 21 17.973 -4.304 -3.764 1.00 0.00 C ATOM 322 OE1 GLN A 21 18.151 -5.194 -2.934 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.824 -3.292 -3.907 1.00 0.00 N ATOM 0 H GLN A 21 14.607 -3.076 -6.803 1.00 0.00 H new ATOM 0 HA GLN A 21 13.902 -4.552 -4.358 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.978 -2.321 -4.475 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.614 -3.365 -3.116 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.332 -5.330 -4.704 1.00 0.00 H new ATOM 0 HG3 GLN A 21 17.053 -4.077 -5.695 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.646 -2.571 -4.606 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.655 -3.237 -3.318 1.00 0.00 H new ATOM 332 N TYR A 22 12.445 -2.648 -3.575 1.00 0.00 N ATOM 333 CA TYR A 22 11.581 -1.562 -3.110 1.00 0.00 C ATOM 334 C TYR A 22 12.105 -1.087 -1.757 1.00 0.00 C ATOM 335 O TYR A 22 12.429 -1.894 -0.888 1.00 0.00 O ATOM 336 CB TYR A 22 10.122 -2.020 -2.958 1.00 0.00 C ATOM 337 CG TYR A 22 9.213 -1.647 -4.111 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.199 -2.475 -5.237 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.390 -0.502 -4.075 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.425 -2.147 -6.360 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.648 -0.149 -5.211 1.00 0.00 C ATOM 342 CZ TYR A 22 7.657 -0.967 -6.357 1.00 0.00 C ATOM 343 OH TYR A 22 6.921 -0.621 -7.449 1.00 0.00 O ATOM 0 H TYR A 22 12.289 -3.533 -3.092 1.00 0.00 H new ATOM 0 HA TYR A 22 11.598 -0.758 -3.846 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.107 -3.103 -2.838 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.716 -1.593 -2.041 1.00 0.00 H new ATOM 0 HD1 TYR A 22 9.791 -3.378 -5.243 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.332 0.098 -3.179 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.418 -2.797 -7.223 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.064 0.759 -5.207 1.00 0.00 H new ATOM 0 HH TYR A 22 6.452 0.221 -7.274 1.00 0.00 H new ATOM 353 N MET A 23 12.188 0.235 -1.583 1.00 0.00 N ATOM 354 CA MET A 23 12.670 0.847 -0.353 1.00 0.00 C ATOM 355 C MET A 23 11.761 2.004 0.058 1.00 0.00 C ATOM 356 O MET A 23 11.277 2.757 -0.786 1.00 0.00 O ATOM 357 CB MET A 23 14.137 1.255 -0.501 1.00 0.00 C ATOM 358 CG MET A 23 14.352 2.292 -1.601 1.00 0.00 C ATOM 359 SD MET A 23 16.095 2.624 -1.972 1.00 0.00 S ATOM 360 CE MET A 23 16.463 1.135 -2.934 1.00 0.00 C ATOM 0 H MET A 23 11.920 0.910 -2.299 1.00 0.00 H new ATOM 0 HA MET A 23 12.630 0.119 0.458 1.00 0.00 H new ATOM 0 HB2 MET A 23 14.495 1.657 0.447 1.00 0.00 H new ATOM 0 HB3 MET A 23 14.736 0.371 -0.719 1.00 0.00 H new ATOM 0 HG2 MET A 23 13.857 1.950 -2.510 1.00 0.00 H new ATOM 0 HG3 MET A 23 13.870 3.224 -1.306 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.442 1.237 -3.403 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.466 0.267 -2.275 1.00 0.00 H new ATOM 0 HE3 MET A 23 15.704 1.003 -3.705 1.00 0.00 H new ATOM 370 N LEU A 24 11.526 2.149 1.366 1.00 0.00 N ATOM 371 CA LEU A 24 10.582 3.118 1.902 1.00 0.00 C ATOM 372 C LEU A 24 11.372 4.284 2.494 1.00 0.00 C ATOM 373 O LEU A 24 12.360 4.101 3.207 1.00 0.00 O ATOM 374 CB LEU A 24 9.694 2.399 2.929 1.00 0.00 C ATOM 375 CG LEU A 24 8.606 3.262 3.590 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.164 4.098 4.737 1.00 0.00 C ATOM 377 CD2 LEU A 24 7.846 4.150 2.607 1.00 0.00 C ATOM 0 H LEU A 24 11.991 1.591 2.082 1.00 0.00 H new ATOM 0 HA LEU A 24 9.927 3.531 1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.212 1.554 2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 24 10.333 1.990 3.712 1.00 0.00 H new ATOM 0 HG LEU A 24 7.885 2.550 3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.363 4.693 5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.585 3.439 5.496 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.943 4.761 4.359 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.095 4.729 3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.543 4.828 2.115 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.356 3.528 1.858 1.00 0.00 H new ATOM 389 N LEU A 25 10.897 5.488 2.168 1.00 0.00 N ATOM 390 CA LEU A 25 11.462 6.775 2.517 1.00 0.00 C ATOM 391 C LEU A 25 10.315 7.600 3.095 1.00 0.00 C ATOM 392 O LEU A 25 9.244 7.044 3.331 1.00 0.00 O ATOM 393 CB LEU A 25 12.109 7.400 1.270 1.00 0.00 C ATOM 394 CG LEU A 25 13.206 6.528 0.652 1.00 0.00 C ATOM 395 CD1 LEU A 25 13.708 7.189 -0.631 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.384 6.381 1.611 1.00 0.00 C ATOM 0 H LEU A 25 10.046 5.586 1.614 1.00 0.00 H new ATOM 0 HA LEU A 25 12.257 6.711 3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.337 7.584 0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.532 8.369 1.536 1.00 0.00 H new ATOM 0 HG LEU A 25 12.788 5.543 0.443 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.489 6.573 -1.076 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.882 7.292 -1.335 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.111 8.175 -0.399 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.151 5.758 1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.799 7.365 1.831 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.044 5.915 2.536 1.00 0.00 H new ATOM 408 N SER A 26 10.545 8.898 3.313 1.00 0.00 N ATOM 409 CA SER A 26 9.770 9.784 4.182 1.00 0.00 C ATOM 410 C SER A 26 8.421 9.284 4.623 1.00 0.00 C ATOM 411 O SER A 26 7.629 8.753 3.859 1.00 0.00 O ATOM 412 CB SER A 26 9.373 11.021 3.430 1.00 0.00 C ATOM 413 OG SER A 26 9.113 12.095 4.311 1.00 0.00 O ATOM 0 H SER A 26 11.320 9.384 2.862 1.00 0.00 H new ATOM 0 HA SER A 26 10.440 9.905 5.033 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.168 11.299 2.738 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.486 10.816 2.831 1.00 0.00 H new ATOM 0 HG SER A 26 8.858 12.888 3.794 1.00 0.00 H new ATOM 419 N GLN A 27 8.209 9.490 5.907 1.00 0.00 N ATOM 420 CA GLN A 27 7.177 8.898 6.687 1.00 0.00 C ATOM 421 C GLN A 27 6.940 9.861 7.838 1.00 0.00 C ATOM 422 O GLN A 27 7.366 9.650 8.973 1.00 0.00 O ATOM 423 CB GLN A 27 7.608 7.492 7.092 1.00 0.00 C ATOM 424 CG GLN A 27 6.960 6.951 8.376 1.00 0.00 C ATOM 425 CD GLN A 27 5.553 7.480 8.663 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.177 7.638 9.821 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.758 7.763 7.635 1.00 0.00 N ATOM 0 H GLN A 27 8.798 10.117 6.454 1.00 0.00 H new ATOM 0 HA GLN A 27 6.233 8.756 6.161 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.379 6.810 6.274 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.690 7.484 7.220 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.917 5.864 8.313 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.603 7.196 9.221 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.090 7.625 6.680 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.817 8.118 7.801 1.00 0.00 H new ATOM 436 N THR A 28 6.240 10.939 7.511 1.00 0.00 N ATOM 437 CA THR A 28 6.000 12.020 8.454 1.00 0.00 C ATOM 438 C THR A 28 4.809 12.866 8.017 1.00 0.00 C ATOM 439 O THR A 28 4.350 12.770 6.880 1.00 0.00 O ATOM 440 CB THR A 28 7.274 12.864 8.571 1.00 0.00 C ATOM 441 OG1 THR A 28 7.049 13.996 9.381 1.00 0.00 O ATOM 442 CG2 THR A 28 7.761 13.309 7.198 1.00 0.00 C ATOM 0 H THR A 28 5.826 11.087 6.591 1.00 0.00 H new ATOM 0 HA THR A 28 5.755 11.607 9.433 1.00 0.00 H new ATOM 0 HB THR A 28 8.041 12.242 9.032 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.874 14.521 9.445 1.00 0.00 H new ATOM 0 HG21 THR A 28 8.666 13.906 7.309 1.00 0.00 H new ATOM 0 HG22 THR A 28 7.977 12.433 6.587 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.989 13.907 6.714 1.00 0.00 H new ATOM 450 N GLY A 29 4.311 13.698 8.931 1.00 0.00 N ATOM 451 CA GLY A 29 3.132 14.514 8.716 1.00 0.00 C ATOM 452 C GLY A 29 2.303 14.529 9.992 1.00 0.00 C ATOM 453 O GLY A 29 2.782 14.102 11.043 1.00 0.00 O ATOM 0 H GLY A 29 4.727 13.821 9.854 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.421 15.529 8.442 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.544 14.116 7.889 1.00 0.00 H new ATOM 457 N PRO A 30 1.059 15.014 9.925 1.00 0.00 N ATOM 458 CA PRO A 30 0.131 14.942 11.034 1.00 0.00 C ATOM 459 C PRO A 30 -0.246 13.480 11.262 1.00 0.00 C ATOM 460 O PRO A 30 -0.028 12.630 10.398 1.00 0.00 O ATOM 461 CB PRO A 30 -1.078 15.776 10.619 1.00 0.00 C ATOM 462 CG PRO A 30 -1.041 15.700 9.096 1.00 0.00 C ATOM 463 CD PRO A 30 0.453 15.650 8.774 1.00 0.00 C ATOM 0 HA PRO A 30 0.549 15.321 11.967 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.006 15.369 11.021 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.000 16.804 10.974 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.561 14.816 8.726 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.521 16.566 8.640 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.642 15.082 7.863 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.857 16.650 8.616 1.00 0.00 H new ATOM 471 N VAL A 31 -0.816 13.184 12.429 1.00 0.00 N ATOM 472 CA VAL A 31 -1.124 11.815 12.820 1.00 0.00 C ATOM 473 C VAL A 31 -2.289 11.229 12.018 1.00 0.00 C ATOM 474 O VAL A 31 -2.655 10.075 12.222 1.00 0.00 O ATOM 475 CB VAL A 31 -1.368 11.764 14.335 1.00 0.00 C ATOM 476 CG1 VAL A 31 -1.411 10.322 14.847 1.00 0.00 C ATOM 477 CG2 VAL A 31 -0.215 12.456 15.066 1.00 0.00 C ATOM 0 H VAL A 31 -1.075 13.884 13.124 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.268 11.182 12.585 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.322 12.257 14.523 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.585 10.323 15.923 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.217 9.783 14.349 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.461 9.832 14.634 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.391 12.418 16.141 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.721 11.948 14.833 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.152 13.496 14.745 1.00 0.00 H new ATOM 487 N HIS A 32 -2.884 12.000 11.104 1.00 0.00 N ATOM 488 CA HIS A 32 -4.028 11.527 10.336 1.00 0.00 C ATOM 489 C HIS A 32 -3.863 11.735 8.831 1.00 0.00 C ATOM 490 O HIS A 32 -4.714 11.302 8.057 1.00 0.00 O ATOM 491 CB HIS A 32 -5.304 12.159 10.892 1.00 0.00 C ATOM 492 CG HIS A 32 -5.314 13.667 10.858 1.00 0.00 C ATOM 493 ND1 HIS A 32 -5.329 14.496 11.984 1.00 0.00 N ATOM 494 CD2 HIS A 32 -5.309 14.436 9.731 1.00 0.00 C ATOM 495 CE1 HIS A 32 -5.332 15.749 11.500 1.00 0.00 C ATOM 496 NE2 HIS A 32 -5.320 15.745 10.154 1.00 0.00 N ATOM 0 H HIS A 32 -2.590 12.951 10.882 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.100 10.446 10.452 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -6.157 11.789 10.323 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.440 11.829 11.922 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.298 14.086 8.709 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.343 16.641 12.109 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.319 16.569 9.553 1.00 0.00 H new ATOM 504 N ALA A 33 -2.780 12.392 8.401 1.00 0.00 N ATOM 505 CA ALA A 33 -2.406 12.428 6.996 1.00 0.00 C ATOM 506 C ALA A 33 -0.898 12.187 6.881 1.00 0.00 C ATOM 507 O ALA A 33 -0.119 13.137 6.817 1.00 0.00 O ATOM 508 CB ALA A 33 -2.844 13.751 6.360 1.00 0.00 C ATOM 0 H ALA A 33 -2.149 12.906 9.015 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.917 11.639 6.445 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.557 13.762 5.309 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.926 13.853 6.442 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.361 14.581 6.877 1.00 0.00 H new ATOM 514 N PRO A 34 -0.478 10.918 6.857 1.00 0.00 N ATOM 515 CA PRO A 34 0.913 10.507 6.790 1.00 0.00 C ATOM 516 C PRO A 34 1.456 10.576 5.365 1.00 0.00 C ATOM 517 O PRO A 34 0.783 10.162 4.427 1.00 0.00 O ATOM 518 CB PRO A 34 0.912 9.062 7.279 1.00 0.00 C ATOM 519 CG PRO A 34 -0.427 8.536 6.777 1.00 0.00 C ATOM 520 CD PRO A 34 -1.345 9.752 6.913 1.00 0.00 C ATOM 0 HA PRO A 34 1.549 11.160 7.388 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.748 8.496 6.869 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.989 9.002 8.365 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.364 8.191 5.745 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.780 7.695 7.374 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.083 9.776 6.111 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.897 9.721 7.853 1.00 0.00 H new ATOM 528 N LEU A 35 2.675 11.100 5.202 1.00 0.00 N ATOM 529 CA LEU A 35 3.353 11.054 3.913 1.00 0.00 C ATOM 530 C LEU A 35 4.433 9.986 3.955 1.00 0.00 C ATOM 531 O LEU A 35 5.419 10.101 4.691 1.00 0.00 O ATOM 532 CB LEU A 35 3.954 12.421 3.567 1.00 0.00 C ATOM 533 CG LEU A 35 4.796 12.474 2.288 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.237 12.048 2.544 1.00 0.00 C ATOM 535 CD2 LEU A 35 4.190 11.684 1.136 1.00 0.00 C ATOM 0 H LEU A 35 3.205 11.557 5.944 1.00 0.00 H new ATOM 0 HA LEU A 35 2.631 10.804 3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.141 13.141 3.475 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.575 12.746 4.402 1.00 0.00 H new ATOM 0 HG LEU A 35 4.799 13.519 1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.802 12.099 1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.688 12.714 3.279 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.252 11.026 2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.836 11.763 0.261 1.00 0.00 H new ATOM 0 HD22 LEU A 35 4.095 10.637 1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.205 12.086 0.898 1.00 0.00 H new ATOM 547 N PHE A 36 4.191 8.960 3.131 1.00 0.00 N ATOM 548 CA PHE A 36 5.045 7.807 2.923 1.00 0.00 C ATOM 549 C PHE A 36 5.581 7.919 1.507 1.00 0.00 C ATOM 550 O PHE A 36 4.805 8.186 0.589 1.00 0.00 O ATOM 551 CB PHE A 36 4.244 6.513 3.063 1.00 0.00 C ATOM 552 CG PHE A 36 4.079 6.053 4.488 1.00 0.00 C ATOM 553 CD1 PHE A 36 5.058 5.235 5.071 1.00 0.00 C ATOM 554 CD2 PHE A 36 2.956 6.440 5.227 1.00 0.00 C ATOM 555 CE1 PHE A 36 4.908 4.799 6.394 1.00 0.00 C ATOM 556 CE2 PHE A 36 2.806 6.004 6.547 1.00 0.00 C ATOM 557 CZ PHE A 36 3.773 5.171 7.128 1.00 0.00 C ATOM 0 H PHE A 36 3.344 8.919 2.564 1.00 0.00 H new ATOM 0 HA PHE A 36 5.848 7.783 3.660 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.258 6.657 2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.738 5.727 2.492 1.00 0.00 H new ATOM 0 HD1 PHE A 36 5.927 4.941 4.500 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.206 7.075 4.779 1.00 0.00 H new ATOM 0 HE1 PHE A 36 5.666 4.177 6.848 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.943 6.309 7.121 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.643 4.816 8.140 1.00 0.00 H new ATOM 567 N VAL A 37 6.888 7.725 1.296 1.00 0.00 N ATOM 568 CA VAL A 37 7.398 7.843 -0.065 1.00 0.00 C ATOM 569 C VAL A 37 8.257 6.633 -0.375 1.00 0.00 C ATOM 570 O VAL A 37 9.304 6.418 0.223 1.00 0.00 O ATOM 571 CB VAL A 37 8.095 9.194 -0.297 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.081 10.319 -0.205 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.141 9.517 0.745 1.00 0.00 C ATOM 0 H VAL A 37 7.577 7.497 2.012 1.00 0.00 H new ATOM 0 HA VAL A 37 6.573 7.844 -0.777 1.00 0.00 H new ATOM 0 HB VAL A 37 8.563 9.111 -1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 37 7.581 11.274 -0.370 1.00 0.00 H new ATOM 0 HG12 VAL A 37 6.310 10.177 -0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.623 10.316 0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.592 10.483 0.520 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.674 9.555 1.729 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.912 8.746 0.738 1.00 0.00 H new ATOM 583 N MET A 38 7.794 5.837 -1.334 1.00 0.00 N ATOM 584 CA MET A 38 8.421 4.577 -1.669 1.00 0.00 C ATOM 585 C MET A 38 9.177 4.763 -2.968 1.00 0.00 C ATOM 586 O MET A 38 8.658 5.359 -3.910 1.00 0.00 O ATOM 587 CB MET A 38 7.350 3.500 -1.839 1.00 0.00 C ATOM 588 CG MET A 38 6.735 3.226 -0.476 1.00 0.00 C ATOM 589 SD MET A 38 5.512 1.901 -0.425 1.00 0.00 S ATOM 590 CE MET A 38 6.361 0.829 0.759 1.00 0.00 C ATOM 0 H MET A 38 6.972 6.054 -1.898 1.00 0.00 H new ATOM 0 HA MET A 38 9.103 4.267 -0.877 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.586 3.831 -2.542 1.00 0.00 H new ATOM 0 HB3 MET A 38 7.787 2.590 -2.249 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.536 2.984 0.222 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.266 4.143 -0.118 1.00 0.00 H new ATOM 0 HE1 MET A 38 5.763 -0.065 0.934 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.333 0.542 0.358 1.00 0.00 H new ATOM 0 HE3 MET A 38 6.500 1.363 1.699 1.00 0.00 H new ATOM 600 N SER A 39 10.402 4.253 -3.018 1.00 0.00 N ATOM 601 CA SER A 39 11.210 4.363 -4.206 1.00 0.00 C ATOM 602 C SER A 39 11.630 2.968 -4.637 1.00 0.00 C ATOM 603 O SER A 39 12.037 2.143 -3.824 1.00 0.00 O ATOM 604 CB SER A 39 12.373 5.329 -3.978 1.00 0.00 C ATOM 605 OG SER A 39 13.399 4.728 -3.225 1.00 0.00 O ATOM 0 H SER A 39 10.849 3.761 -2.245 1.00 0.00 H new ATOM 0 HA SER A 39 10.642 4.796 -5.029 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.769 5.657 -4.939 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.013 6.219 -3.461 1.00 0.00 H new ATOM 0 HG SER A 39 14.129 5.369 -3.097 1.00 0.00 H new ATOM 611 N VAL A 40 11.524 2.710 -5.936 1.00 0.00 N ATOM 612 CA VAL A 40 11.808 1.401 -6.496 1.00 0.00 C ATOM 613 C VAL A 40 13.068 1.473 -7.349 1.00 0.00 C ATOM 614 O VAL A 40 13.236 2.401 -8.136 1.00 0.00 O ATOM 615 CB VAL A 40 10.590 0.908 -7.282 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.243 1.827 -8.453 1.00 0.00 C ATOM 617 CG2 VAL A 40 10.845 -0.498 -7.808 1.00 0.00 C ATOM 0 H VAL A 40 11.239 3.404 -6.627 1.00 0.00 H new ATOM 0 HA VAL A 40 11.997 0.678 -5.703 1.00 0.00 H new ATOM 0 HB VAL A 40 9.744 0.908 -6.594 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.373 1.434 -8.978 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.020 2.826 -8.078 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.089 1.877 -9.139 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.974 -0.841 -8.366 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.715 -0.489 -8.464 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.029 -1.172 -6.971 1.00 0.00 H new ATOM 627 N GLU A 41 13.949 0.481 -7.181 1.00 0.00 N ATOM 628 CA GLU A 41 15.247 0.445 -7.829 1.00 0.00 C ATOM 629 C GLU A 41 15.323 -0.717 -8.806 1.00 0.00 C ATOM 630 O GLU A 41 15.221 -1.877 -8.406 1.00 0.00 O ATOM 631 CB GLU A 41 16.323 0.296 -6.748 1.00 0.00 C ATOM 632 CG GLU A 41 17.717 0.140 -7.362 1.00 0.00 C ATOM 633 CD GLU A 41 18.768 -0.008 -6.263 1.00 0.00 C ATOM 634 OE1 GLU A 41 18.776 -1.079 -5.615 1.00 0.00 O1- ATOM 635 OE2 GLU A 41 19.554 0.948 -6.082 1.00 0.00 O ATOM 0 H GLU A 41 13.770 -0.325 -6.582 1.00 0.00 H new ATOM 0 HA GLU A 41 15.404 1.367 -8.390 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.307 1.169 -6.095 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.099 -0.571 -6.127 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.738 -0.733 -8.015 1.00 0.00 H new ATOM 0 HG3 GLU A 41 17.948 1.007 -7.981 1.00 0.00 H new ATOM 642 N VAL A 42 15.510 -0.382 -10.087 1.00 0.00 N ATOM 643 CA VAL A 42 15.640 -1.344 -11.171 1.00 0.00 C ATOM 644 C VAL A 42 16.805 -0.916 -12.065 1.00 0.00 C ATOM 645 O VAL A 42 16.904 0.257 -12.405 1.00 0.00 O ATOM 646 CB VAL A 42 14.367 -1.369 -12.026 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.435 -2.543 -13.002 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.111 -1.506 -11.173 1.00 0.00 C ATOM 0 H VAL A 42 15.576 0.587 -10.399 1.00 0.00 H new ATOM 0 HA VAL A 42 15.809 -2.333 -10.746 1.00 0.00 H new ATOM 0 HB VAL A 42 14.310 -0.423 -12.564 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.531 -2.563 -13.611 1.00 0.00 H new ATOM 0 HG12 VAL A 42 15.305 -2.429 -13.648 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.517 -3.476 -12.444 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.233 -1.520 -11.818 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.157 -2.434 -10.604 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.044 -0.662 -10.486 1.00 0.00 H new ATOM 658 N ASN A 43 17.684 -1.848 -12.447 1.00 0.00 N ATOM 659 CA ASN A 43 18.846 -1.573 -13.293 1.00 0.00 C ATOM 660 C ASN A 43 19.742 -0.429 -12.782 1.00 0.00 C ATOM 661 O ASN A 43 20.615 0.044 -13.509 1.00 0.00 O ATOM 662 CB ASN A 43 18.373 -1.311 -14.732 1.00 0.00 C ATOM 663 CG ASN A 43 19.525 -1.412 -15.726 1.00 0.00 C ATOM 664 OD1 ASN A 43 20.403 -2.259 -15.590 1.00 0.00 O ATOM 665 ND2 ASN A 43 19.534 -0.547 -16.736 1.00 0.00 N ATOM 0 H ASN A 43 17.606 -2.827 -12.173 1.00 0.00 H new ATOM 0 HA ASN A 43 19.481 -2.458 -13.261 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.598 -2.030 -14.998 1.00 0.00 H new ATOM 0 HB3 ASN A 43 17.924 -0.320 -14.794 1.00 0.00 H new ATOM 0 HD21 ASN A 43 20.285 -0.576 -17.425 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.790 0.145 -16.821 1.00 0.00 H new ATOM 672 N GLY A 44 19.544 0.026 -11.540 1.00 0.00 N ATOM 673 CA GLY A 44 20.316 1.122 -10.960 1.00 0.00 C ATOM 674 C GLY A 44 19.602 2.461 -11.095 1.00 0.00 C ATOM 675 O GLY A 44 20.170 3.496 -10.756 1.00 0.00 O ATOM 0 H GLY A 44 18.841 -0.359 -10.910 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.502 0.916 -9.906 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.288 1.179 -11.450 1.00 0.00 H new ATOM 679 N GLN A 45 18.365 2.442 -11.588 1.00 0.00 N ATOM 680 CA GLN A 45 17.529 3.615 -11.680 1.00 0.00 C ATOM 681 C GLN A 45 16.506 3.512 -10.571 1.00 0.00 C ATOM 682 O GLN A 45 15.916 2.452 -10.360 1.00 0.00 O ATOM 683 CB GLN A 45 16.832 3.647 -13.039 1.00 0.00 C ATOM 684 CG GLN A 45 17.785 4.175 -14.100 1.00 0.00 C ATOM 685 CD GLN A 45 17.198 4.094 -15.501 1.00 0.00 C ATOM 686 OE1 GLN A 45 16.007 3.867 -15.678 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.038 4.282 -16.515 1.00 0.00 N ATOM 0 H GLN A 45 17.918 1.594 -11.937 1.00 0.00 H new ATOM 0 HA GLN A 45 18.117 4.528 -11.582 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.494 2.646 -13.307 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.946 4.279 -12.988 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.037 5.211 -13.874 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.714 3.606 -14.065 1.00 0.00 H new ATOM 0 HE21 GLN A 45 19.024 4.469 -16.333 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.696 4.239 -17.475 1.00 0.00 H new ATOM 696 N VAL A 46 16.297 4.621 -9.863 1.00 0.00 N ATOM 697 CA VAL A 46 15.418 4.626 -8.712 1.00 0.00 C ATOM 698 C VAL A 46 14.373 5.710 -8.909 1.00 0.00 C ATOM 699 O VAL A 46 14.704 6.851 -9.234 1.00 0.00 O ATOM 700 CB VAL A 46 16.224 4.834 -7.424 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.316 4.652 -6.206 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.372 3.831 -7.333 1.00 0.00 C ATOM 0 H VAL A 46 16.727 5.522 -10.072 1.00 0.00 H new ATOM 0 HA VAL A 46 14.913 3.665 -8.616 1.00 0.00 H new ATOM 0 HB VAL A 46 16.631 5.845 -7.441 1.00 0.00 H new ATOM 0 HG11 VAL A 46 15.895 4.801 -5.295 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.506 5.380 -6.244 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.899 3.645 -6.210 1.00 0.00 H new ATOM 0 HG21 VAL A 46 17.929 3.998 -6.411 1.00 0.00 H new ATOM 0 HG22 VAL A 46 16.971 2.818 -7.336 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.037 3.960 -8.187 1.00 0.00 H new ATOM 712 N PHE A 47 13.105 5.347 -8.710 1.00 0.00 N ATOM 713 CA PHE A 47 11.986 6.259 -8.905 1.00 0.00 C ATOM 714 C PHE A 47 11.123 6.264 -7.652 1.00 0.00 C ATOM 715 O PHE A 47 10.819 5.210 -7.102 1.00 0.00 O ATOM 716 CB PHE A 47 11.204 5.846 -10.145 1.00 0.00 C ATOM 717 CG PHE A 47 11.924 6.217 -11.421 1.00 0.00 C ATOM 718 CD1 PHE A 47 12.914 5.379 -11.965 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.601 7.421 -12.059 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.572 5.752 -13.146 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.275 7.804 -13.228 1.00 0.00 C ATOM 722 CZ PHE A 47 13.260 6.967 -13.770 1.00 0.00 C ATOM 0 H PHE A 47 12.829 4.412 -8.409 1.00 0.00 H new ATOM 0 HA PHE A 47 12.342 7.276 -9.068 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.035 4.769 -10.125 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.224 6.323 -10.130 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.167 4.451 -11.474 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.830 8.057 -11.649 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.320 5.102 -13.575 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.036 8.741 -13.709 1.00 0.00 H new ATOM 0 HZ PHE A 47 13.780 7.259 -14.671 1.00 0.00 H new ATOM 732 N GLU A 48 10.733 7.461 -7.208 1.00 0.00 N ATOM 733 CA GLU A 48 10.099 7.679 -5.919 1.00 0.00 C ATOM 734 C GLU A 48 8.668 8.179 -6.108 1.00 0.00 C ATOM 735 O GLU A 48 8.411 9.059 -6.931 1.00 0.00 O ATOM 736 CB GLU A 48 10.939 8.699 -5.143 1.00 0.00 C ATOM 737 CG GLU A 48 10.506 8.757 -3.678 1.00 0.00 C ATOM 738 CD GLU A 48 11.152 9.944 -2.966 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.350 9.830 -2.622 1.00 0.00 O1- ATOM 740 OE2 GLU A 48 10.441 10.956 -2.773 1.00 0.00 O ATOM 0 H GLU A 48 10.854 8.317 -7.749 1.00 0.00 H new ATOM 0 HA GLU A 48 10.046 6.745 -5.360 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.994 8.430 -5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.834 9.684 -5.597 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.421 8.839 -3.618 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.784 7.831 -3.175 1.00 0.00 H new ATOM 747 N GLY A 49 7.738 7.612 -5.339 1.00 0.00 N ATOM 748 CA GLY A 49 6.321 7.941 -5.399 1.00 0.00 C ATOM 749 C GLY A 49 5.778 8.256 -4.008 1.00 0.00 C ATOM 750 O GLY A 49 6.084 7.537 -3.058 1.00 0.00 O ATOM 0 H GLY A 49 7.957 6.898 -4.645 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.170 8.798 -6.056 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.767 7.107 -5.830 1.00 0.00 H new ATOM 754 N SER A 50 4.980 9.322 -3.882 1.00 0.00 N ATOM 755 CA SER A 50 4.442 9.750 -2.597 1.00 0.00 C ATOM 756 C SER A 50 2.974 9.392 -2.455 1.00 0.00 C ATOM 757 O SER A 50 2.132 9.817 -3.245 1.00 0.00 O ATOM 758 CB SER A 50 4.624 11.265 -2.417 1.00 0.00 C ATOM 759 OG SER A 50 4.092 11.972 -3.517 1.00 0.00 O ATOM 0 H SER A 50 4.693 9.906 -4.667 1.00 0.00 H new ATOM 0 HA SER A 50 4.997 9.222 -1.821 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.131 11.588 -1.500 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.683 11.497 -2.309 1.00 0.00 H new ATOM 0 HG SER A 50 3.272 11.531 -3.824 1.00 0.00 H new ATOM 765 N GLY A 51 2.680 8.600 -1.421 1.00 0.00 N ATOM 766 CA GLY A 51 1.332 8.182 -1.098 1.00 0.00 C ATOM 767 C GLY A 51 1.037 8.260 0.400 1.00 0.00 C ATOM 768 O GLY A 51 1.946 8.179 1.231 1.00 0.00 O ATOM 0 H GLY A 51 3.386 8.232 -0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.622 8.808 -1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.180 7.159 -1.442 1.00 0.00 H new ATOM 772 N PRO A 52 -0.244 8.415 0.749 1.00 0.00 N ATOM 773 CA PRO A 52 -0.739 8.221 2.095 1.00 0.00 C ATOM 774 C PRO A 52 -0.914 6.719 2.332 1.00 0.00 C ATOM 775 O PRO A 52 -1.436 6.010 1.472 1.00 0.00 O ATOM 776 CB PRO A 52 -2.082 8.948 2.123 1.00 0.00 C ATOM 777 CG PRO A 52 -2.596 8.761 0.696 1.00 0.00 C ATOM 778 CD PRO A 52 -1.323 8.792 -0.146 1.00 0.00 C ATOM 0 HA PRO A 52 -0.072 8.601 2.869 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.761 8.516 2.858 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.967 10.002 2.377 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.130 7.818 0.582 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.286 9.555 0.410 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -1.393 8.101 -0.986 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -1.155 9.785 -0.564 1.00 0.00 H new ATOM 786 N THR A 53 -0.474 6.225 3.493 1.00 0.00 N ATOM 787 CA THR A 53 -0.702 4.835 3.880 1.00 0.00 C ATOM 788 C THR A 53 -0.029 3.828 2.935 1.00 0.00 C ATOM 789 O THR A 53 -0.530 2.731 2.699 1.00 0.00 O ATOM 790 CB THR A 53 -2.202 4.645 4.133 1.00 0.00 C ATOM 791 OG1 THR A 53 -2.544 5.449 5.238 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.639 3.209 4.419 1.00 0.00 C ATOM 0 H THR A 53 0.044 6.771 4.181 1.00 0.00 H new ATOM 0 HA THR A 53 -0.197 4.609 4.819 1.00 0.00 H new ATOM 0 HB THR A 53 -2.715 4.925 3.213 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.501 5.354 5.428 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.716 3.182 4.584 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.386 2.576 3.569 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.127 2.843 5.309 1.00 0.00 H new ATOM 800 N LYS A 54 1.129 4.227 2.391 1.00 0.00 N ATOM 801 CA LYS A 54 2.086 3.390 1.657 1.00 0.00 C ATOM 802 C LYS A 54 1.651 2.855 0.291 1.00 0.00 C ATOM 803 O LYS A 54 2.455 2.894 -0.638 1.00 0.00 O ATOM 804 CB LYS A 54 2.509 2.197 2.523 1.00 0.00 C ATOM 805 CG LYS A 54 2.947 2.595 3.934 1.00 0.00 C ATOM 806 CD LYS A 54 3.351 1.330 4.688 1.00 0.00 C ATOM 807 CE LYS A 54 3.695 1.653 6.141 1.00 0.00 C ATOM 808 NZ LYS A 54 2.494 2.045 6.901 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.440 5.196 2.455 1.00 0.00 H new ATOM 0 HA LYS A 54 2.903 4.080 1.444 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.678 1.496 2.593 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.328 1.673 2.031 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.783 3.293 3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.135 3.103 4.454 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.537 0.605 4.654 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.209 0.868 4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.157 0.784 6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.428 2.459 6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.557 3.052 7.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.647 1.887 6.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.429 1.473 7.767 1.00 0.00 H new ATOM 822 N LYS A 55 0.423 2.358 0.130 1.00 0.00 N ATOM 823 CA LYS A 55 0.036 1.688 -1.109 1.00 0.00 C ATOM 824 C LYS A 55 0.266 2.571 -2.329 1.00 0.00 C ATOM 825 O LYS A 55 1.000 2.199 -3.240 1.00 0.00 O ATOM 826 CB LYS A 55 -1.440 1.289 -1.046 1.00 0.00 C ATOM 827 CG LYS A 55 -1.679 0.125 -0.083 1.00 0.00 C ATOM 828 CD LYS A 55 -3.109 -0.376 -0.286 1.00 0.00 C ATOM 829 CE LYS A 55 -3.317 -1.749 0.352 1.00 0.00 C ATOM 830 NZ LYS A 55 -3.177 -1.705 1.822 1.00 0.00 N1+ ATOM 0 H LYS A 55 -0.312 2.407 0.835 1.00 0.00 H new ATOM 0 HA LYS A 55 0.662 0.801 -1.210 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.034 2.147 -0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.783 1.011 -2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.965 -0.677 -0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.532 0.448 0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.810 0.337 0.147 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.328 -0.432 -1.352 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.308 -2.122 0.094 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.594 -2.453 -0.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.359 -2.650 2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.212 -1.406 2.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.861 -1.028 2.216 1.00 0.00 H new ATOM 844 N LYS A 56 -0.362 3.748 -2.336 1.00 0.00 N ATOM 845 CA LYS A 56 -0.246 4.706 -3.424 1.00 0.00 C ATOM 846 C LYS A 56 1.209 5.073 -3.706 1.00 0.00 C ATOM 847 O LYS A 56 1.573 5.265 -4.862 1.00 0.00 O ATOM 848 CB LYS A 56 -1.071 5.938 -3.068 1.00 0.00 C ATOM 849 CG LYS A 56 -1.055 6.894 -4.254 1.00 0.00 C ATOM 850 CD LYS A 56 -1.967 8.088 -4.004 1.00 0.00 C ATOM 851 CE LYS A 56 -2.042 8.858 -5.317 1.00 0.00 C ATOM 852 NZ LYS A 56 -2.960 10.009 -5.211 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.969 4.061 -1.578 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.628 4.258 -4.341 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.095 5.651 -2.827 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.660 6.425 -2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.037 7.240 -4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.376 6.369 -5.154 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.958 7.760 -3.689 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.572 8.718 -3.207 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.047 9.208 -5.594 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.379 8.193 -6.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.990 10.514 -6.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.914 9.671 -4.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.624 10.654 -4.468 1.00 0.00 H new ATOM 866 N ALA A 57 2.041 5.168 -2.663 1.00 0.00 N ATOM 867 CA ALA A 57 3.453 5.481 -2.823 1.00 0.00 C ATOM 868 C ALA A 57 4.117 4.486 -3.774 1.00 0.00 C ATOM 869 O ALA A 57 4.572 4.872 -4.852 1.00 0.00 O ATOM 870 CB ALA A 57 4.133 5.496 -1.456 1.00 0.00 C ATOM 0 H ALA A 57 1.751 5.030 -1.695 1.00 0.00 H new ATOM 0 HA ALA A 57 3.558 6.471 -3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.190 5.731 -1.578 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.664 6.251 -0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.030 4.517 -0.988 1.00 0.00 H new ATOM 876 N LYS A 58 4.170 3.208 -3.378 1.00 0.00 N ATOM 877 CA LYS A 58 4.670 2.131 -4.224 1.00 0.00 C ATOM 878 C LYS A 58 3.945 2.050 -5.567 1.00 0.00 C ATOM 879 O LYS A 58 4.587 1.805 -6.585 1.00 0.00 O ATOM 880 CB LYS A 58 4.657 0.813 -3.441 1.00 0.00 C ATOM 881 CG LYS A 58 4.511 -0.427 -4.321 1.00 0.00 C ATOM 882 CD LYS A 58 4.649 -1.669 -3.444 1.00 0.00 C ATOM 883 CE LYS A 58 4.846 -2.895 -4.332 1.00 0.00 C ATOM 884 NZ LYS A 58 5.242 -4.078 -3.545 1.00 0.00 N1+ ATOM 0 H LYS A 58 3.864 2.896 -2.456 1.00 0.00 H new ATOM 0 HA LYS A 58 5.704 2.349 -4.490 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.580 0.733 -2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.837 0.836 -2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 58 3.543 -0.423 -4.821 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.273 -0.429 -5.101 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.495 -1.557 -2.766 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.760 -1.792 -2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.922 -3.108 -4.870 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.609 -2.684 -5.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.367 -4.892 -4.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.137 -3.883 -3.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.502 -4.294 -2.847 1.00 0.00 H new ATOM 898 N LEU A 59 2.622 2.242 -5.589 1.00 0.00 N ATOM 899 CA LEU A 59 1.844 2.225 -6.822 1.00 0.00 C ATOM 900 C LEU A 59 2.385 3.226 -7.841 1.00 0.00 C ATOM 901 O LEU A 59 2.848 2.859 -8.917 1.00 0.00 O ATOM 902 CB LEU A 59 0.375 2.497 -6.472 1.00 0.00 C ATOM 903 CG LEU A 59 -0.591 2.366 -7.654 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.599 3.590 -8.567 1.00 0.00 C ATOM 905 CD2 LEU A 59 -0.214 1.167 -8.506 1.00 0.00 C ATOM 0 H LEU A 59 2.065 2.413 -4.751 1.00 0.00 H new ATOM 0 HA LEU A 59 1.925 1.246 -7.294 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.067 1.805 -5.688 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.292 3.503 -6.060 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.582 2.255 -7.214 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.304 3.431 -9.383 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.898 4.468 -7.995 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.399 3.746 -8.976 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.907 1.083 -9.343 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.800 1.295 -8.885 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -0.264 0.261 -7.902 1.00 0.00 H new ATOM 917 N HIS A 60 2.330 4.509 -7.494 1.00 0.00 N ATOM 918 CA HIS A 60 2.831 5.559 -8.351 1.00 0.00 C ATOM 919 C HIS A 60 4.292 5.320 -8.721 1.00 0.00 C ATOM 920 O HIS A 60 4.678 5.527 -9.868 1.00 0.00 O ATOM 921 CB HIS A 60 2.636 6.908 -7.657 1.00 0.00 C ATOM 922 CG HIS A 60 2.773 8.088 -8.580 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.204 9.360 -8.201 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.494 8.094 -9.917 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.158 10.104 -9.318 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.739 9.369 -10.362 1.00 0.00 N ATOM 0 H HIS A 60 1.937 4.841 -6.613 1.00 0.00 H new ATOM 0 HA HIS A 60 2.270 5.561 -9.285 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.648 6.931 -7.197 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.365 7.001 -6.852 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.148 7.259 -10.508 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.422 11.150 -9.370 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.623 9.701 -11.319 1.00 0.00 H new ATOM 934 N ALA A 61 5.113 4.885 -7.756 1.00 0.00 N ATOM 935 CA ALA A 61 6.497 4.527 -8.032 1.00 0.00 C ATOM 936 C ALA A 61 6.576 3.466 -9.129 1.00 0.00 C ATOM 937 O ALA A 61 7.392 3.575 -10.040 1.00 0.00 O ATOM 938 CB ALA A 61 7.165 4.040 -6.748 1.00 0.00 C ATOM 0 H ALA A 61 4.836 4.775 -6.780 1.00 0.00 H new ATOM 0 HA ALA A 61 7.027 5.409 -8.391 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.201 3.772 -6.956 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.138 4.833 -6.001 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.633 3.167 -6.370 1.00 0.00 H new ATOM 944 N ALA A 62 5.724 2.437 -9.037 1.00 0.00 N ATOM 945 CA ALA A 62 5.646 1.390 -10.041 1.00 0.00 C ATOM 946 C ALA A 62 5.386 1.972 -11.424 1.00 0.00 C ATOM 947 O ALA A 62 6.084 1.633 -12.376 1.00 0.00 O ATOM 948 CB ALA A 62 4.555 0.384 -9.660 1.00 0.00 C ATOM 0 H ALA A 62 5.073 2.315 -8.261 1.00 0.00 H new ATOM 0 HA ALA A 62 6.605 0.874 -10.078 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.501 -0.399 -10.417 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.792 -0.061 -8.694 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.594 0.895 -9.598 1.00 0.00 H new ATOM 954 N GLU A 63 4.380 2.846 -11.521 1.00 0.00 N ATOM 955 CA GLU A 63 4.007 3.502 -12.768 1.00 0.00 C ATOM 956 C GLU A 63 5.207 4.228 -13.382 1.00 0.00 C ATOM 957 O GLU A 63 5.533 4.038 -14.561 1.00 0.00 O ATOM 958 CB GLU A 63 2.887 4.505 -12.466 1.00 0.00 C ATOM 959 CG GLU A 63 1.598 3.817 -12.018 1.00 0.00 C ATOM 960 CD GLU A 63 0.682 3.598 -13.215 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.145 2.962 -14.187 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 -0.475 4.066 -13.148 1.00 0.00 O ATOM 0 H GLU A 63 3.800 3.117 -10.727 1.00 0.00 H new ATOM 0 HA GLU A 63 3.666 2.755 -13.485 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.218 5.193 -11.688 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.687 5.102 -13.356 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.830 2.862 -11.548 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.092 4.426 -11.269 1.00 0.00 H new ATOM 969 N LYS A 64 5.847 5.069 -12.561 1.00 0.00 N ATOM 970 CA LYS A 64 7.033 5.825 -12.953 1.00 0.00 C ATOM 971 C LYS A 64 8.119 4.895 -13.472 1.00 0.00 C ATOM 972 O LYS A 64 8.502 4.965 -14.640 1.00 0.00 O ATOM 973 CB LYS A 64 7.582 6.615 -11.759 1.00 0.00 C ATOM 974 CG LYS A 64 6.707 7.813 -11.393 1.00 0.00 C ATOM 975 CD LYS A 64 7.322 8.533 -10.192 1.00 0.00 C ATOM 976 CE LYS A 64 6.490 9.751 -9.798 1.00 0.00 C ATOM 977 NZ LYS A 64 6.482 10.771 -10.863 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.551 5.242 -11.600 1.00 0.00 H new ATOM 0 HA LYS A 64 6.741 6.514 -13.745 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.664 5.953 -10.897 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.589 6.963 -11.990 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.629 8.494 -12.240 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.696 7.482 -11.156 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.390 7.847 -9.348 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.338 8.845 -10.432 1.00 0.00 H new ATOM 0 HE2 LYS A 64 5.468 9.440 -9.584 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.890 10.184 -8.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.101 11.663 -10.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.453 10.925 -11.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 5.886 10.445 -11.651 1.00 0.00 H new ATOM 991 N ALA A 65 8.618 4.020 -12.592 1.00 0.00 N ATOM 992 CA ALA A 65 9.709 3.118 -12.915 1.00 0.00 C ATOM 993 C ALA A 65 9.397 2.271 -14.143 1.00 0.00 C ATOM 994 O ALA A 65 10.289 2.019 -14.948 1.00 0.00 O ATOM 995 CB ALA A 65 10.030 2.268 -11.692 1.00 0.00 C ATOM 0 H ALA A 65 8.271 3.924 -11.638 1.00 0.00 H new ATOM 0 HA ALA A 65 10.592 3.701 -13.175 1.00 0.00 H new ATOM 0 HB1 ALA A 65 10.849 1.588 -11.926 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.322 2.916 -10.865 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.149 1.692 -11.408 1.00 0.00 H new ATOM 1001 N LEU A 66 8.141 1.835 -14.296 1.00 0.00 N ATOM 1002 CA LEU A 66 7.703 1.095 -15.468 1.00 0.00 C ATOM 1003 C LEU A 66 8.035 1.909 -16.712 1.00 0.00 C ATOM 1004 O LEU A 66 8.922 1.524 -17.474 1.00 0.00 O ATOM 1005 CB LEU A 66 6.195 0.819 -15.316 1.00 0.00 C ATOM 1006 CG LEU A 66 5.384 0.647 -16.606 1.00 0.00 C ATOM 1007 CD1 LEU A 66 5.889 -0.490 -17.485 1.00 0.00 C ATOM 1008 CD2 LEU A 66 3.935 0.355 -16.220 1.00 0.00 C ATOM 0 H LEU A 66 7.406 1.989 -13.606 1.00 0.00 H new ATOM 0 HA LEU A 66 8.213 0.136 -15.566 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.075 -0.084 -14.718 1.00 0.00 H new ATOM 0 HB3 LEU A 66 5.756 1.639 -14.747 1.00 0.00 H new ATOM 0 HG LEU A 66 5.482 1.567 -17.182 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.272 -0.558 -18.381 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.923 -0.298 -17.770 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.833 -1.429 -16.934 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.337 0.228 -17.122 1.00 0.00 H new ATOM 0 HD22 LEU A 66 3.894 -0.558 -15.626 1.00 0.00 H new ATOM 0 HD23 LEU A 66 3.540 1.186 -15.636 1.00 0.00 H new ATOM 1020 N ARG A 67 7.336 3.031 -16.920 1.00 0.00 N ATOM 1021 CA ARG A 67 7.526 3.833 -18.118 1.00 0.00 C ATOM 1022 C ARG A 67 8.976 4.254 -18.277 1.00 0.00 C ATOM 1023 O ARG A 67 9.449 4.441 -19.397 1.00 0.00 O ATOM 1024 CB ARG A 67 6.582 5.023 -18.082 1.00 0.00 C ATOM 1025 CG ARG A 67 5.147 4.485 -18.115 1.00 0.00 C ATOM 1026 CD ARG A 67 4.153 5.640 -18.111 1.00 0.00 C ATOM 1027 NE ARG A 67 2.770 5.153 -18.168 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.155 4.489 -17.184 1.00 0.00 C ATOM 1029 NH1 ARG A 67 2.771 4.220 -16.036 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 0.898 4.077 -17.337 1.00 0.00 N ATOM 0 H ARG A 67 6.638 3.397 -16.273 1.00 0.00 H new ATOM 0 HA ARG A 67 7.286 3.232 -18.995 1.00 0.00 H new ATOM 0 HB2 ARG A 67 6.747 5.614 -17.182 1.00 0.00 H new ATOM 0 HB3 ARG A 67 6.763 5.680 -18.933 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.001 3.872 -19.005 1.00 0.00 H new ATOM 0 HG3 ARG A 67 4.972 3.842 -17.253 1.00 0.00 H new ATOM 0 HD2 ARG A 67 4.293 6.240 -17.212 1.00 0.00 H new ATOM 0 HD3 ARG A 67 4.347 6.292 -18.963 1.00 0.00 H new ATOM 0 HE ARG A 67 2.239 5.334 -19.020 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.734 4.522 -15.891 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.280 3.712 -15.301 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.401 4.268 -18.207 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.432 3.571 -16.584 1.00 0.00 H new ATOM 1044 N SER A 68 9.683 4.400 -17.154 1.00 0.00 N ATOM 1045 CA SER A 68 11.097 4.699 -17.158 1.00 0.00 C ATOM 1046 C SER A 68 11.959 3.537 -17.654 1.00 0.00 C ATOM 1047 O SER A 68 12.311 3.481 -18.831 1.00 0.00 O ATOM 1048 CB SER A 68 11.537 5.155 -15.772 1.00 0.00 C ATOM 1049 OG SER A 68 10.780 6.288 -15.406 1.00 0.00 O ATOM 0 H SER A 68 9.281 4.312 -16.221 1.00 0.00 H new ATOM 0 HA SER A 68 11.250 5.509 -17.871 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.392 4.354 -15.047 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.600 5.395 -15.773 1.00 0.00 H new ATOM 0 HG SER A 68 11.342 6.905 -14.892 1.00 0.00 H new ATOM 1055 N PHE A 69 12.307 2.601 -16.759 1.00 0.00 N ATOM 1056 CA PHE A 69 13.217 1.494 -17.056 1.00 0.00 C ATOM 1057 C PHE A 69 12.786 0.629 -18.246 1.00 0.00 C ATOM 1058 O PHE A 69 13.605 -0.146 -18.728 1.00 0.00 O ATOM 1059 CB PHE A 69 13.569 0.660 -15.816 1.00 0.00 C ATOM 1060 CG PHE A 69 12.750 -0.587 -15.574 1.00 0.00 C ATOM 1061 CD1 PHE A 69 13.033 -1.750 -16.309 1.00 0.00 C ATOM 1062 CD2 PHE A 69 11.729 -0.595 -14.618 1.00 0.00 C ATOM 1063 CE1 PHE A 69 12.286 -2.914 -16.094 1.00 0.00 C ATOM 1064 CE2 PHE A 69 10.984 -1.759 -14.403 1.00 0.00 C ATOM 1065 CZ PHE A 69 11.265 -2.918 -15.137 1.00 0.00 C ATOM 0 H PHE A 69 11.959 2.594 -15.800 1.00 0.00 H new ATOM 0 HA PHE A 69 14.141 1.975 -17.377 1.00 0.00 H new ATOM 0 HB2 PHE A 69 14.617 0.368 -15.890 1.00 0.00 H new ATOM 0 HB3 PHE A 69 13.478 1.301 -14.939 1.00 0.00 H new ATOM 0 HD1 PHE A 69 13.828 -1.746 -17.041 1.00 0.00 H new ATOM 0 HD2 PHE A 69 11.516 0.296 -14.047 1.00 0.00 H new ATOM 0 HE1 PHE A 69 12.497 -3.806 -16.665 1.00 0.00 H new ATOM 0 HE2 PHE A 69 10.191 -1.764 -13.670 1.00 0.00 H new ATOM 0 HZ PHE A 69 10.692 -3.817 -14.964 1.00 0.00 H new ATOM 1075 N VAL A 70 11.541 0.720 -18.731 1.00 0.00 N ATOM 1076 CA VAL A 70 11.123 -0.066 -19.895 1.00 0.00 C ATOM 1077 C VAL A 70 12.048 0.114 -21.108 1.00 0.00 C ATOM 1078 O VAL A 70 11.989 -0.680 -22.046 1.00 0.00 O ATOM 1079 CB VAL A 70 9.659 0.253 -20.244 1.00 0.00 C ATOM 1080 CG1 VAL A 70 9.542 1.636 -20.880 1.00 0.00 C ATOM 1081 CG2 VAL A 70 9.075 -0.784 -21.205 1.00 0.00 C ATOM 0 H VAL A 70 10.816 1.322 -18.341 1.00 0.00 H new ATOM 0 HA VAL A 70 11.201 -1.119 -19.623 1.00 0.00 H new ATOM 0 HB VAL A 70 9.096 0.229 -19.311 1.00 0.00 H new ATOM 0 HG11 VAL A 70 8.498 1.840 -21.118 1.00 0.00 H new ATOM 0 HG12 VAL A 70 9.909 2.389 -20.183 1.00 0.00 H new ATOM 0 HG13 VAL A 70 10.136 1.668 -21.794 1.00 0.00 H new ATOM 0 HG21 VAL A 70 8.040 -0.529 -21.431 1.00 0.00 H new ATOM 0 HG22 VAL A 70 9.656 -0.793 -22.127 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.113 -1.770 -20.743 1.00 0.00 H new ATOM 1091 N GLN A 71 12.910 1.141 -21.104 1.00 0.00 N ATOM 1092 CA GLN A 71 13.891 1.364 -22.163 1.00 0.00 C ATOM 1093 C GLN A 71 15.323 1.216 -21.632 1.00 0.00 C ATOM 1094 O GLN A 71 16.289 1.497 -22.341 1.00 0.00 O ATOM 1095 CB GLN A 71 13.645 2.710 -22.854 1.00 0.00 C ATOM 1096 CG GLN A 71 13.842 3.883 -21.898 1.00 0.00 C ATOM 1097 CD GLN A 71 13.631 5.223 -22.592 1.00 0.00 C ATOM 1098 OE1 GLN A 71 13.809 5.350 -23.800 1.00 0.00 O ATOM 1099 NE2 GLN A 71 13.244 6.246 -21.829 1.00 0.00 N ATOM 0 H GLN A 71 12.942 1.840 -20.362 1.00 0.00 H new ATOM 0 HA GLN A 71 13.767 0.593 -22.923 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.324 2.813 -23.701 1.00 0.00 H new ATOM 0 HB3 GLN A 71 12.631 2.733 -23.254 1.00 0.00 H new ATOM 0 HG2 GLN A 71 13.146 3.793 -21.064 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.848 3.845 -21.479 1.00 0.00 H new ATOM 0 HE21 GLN A 71 13.104 6.111 -20.828 1.00 0.00 H new ATOM 0 HE22 GLN A 71 13.088 7.163 -22.247 1.00 0.00 H new ATOM 1108 N PHE A 72 15.447 0.763 -20.377 1.00 0.00 N ATOM 1109 CA PHE A 72 16.699 0.420 -19.720 1.00 0.00 C ATOM 1110 C PHE A 72 16.474 -0.811 -18.833 1.00 0.00 C ATOM 1111 O PHE A 72 16.593 -0.728 -17.608 1.00 0.00 O ATOM 1112 CB PHE A 72 17.204 1.581 -18.864 1.00 0.00 C ATOM 1113 CG PHE A 72 17.301 2.919 -19.563 1.00 0.00 C ATOM 1114 CD1 PHE A 72 18.292 3.142 -20.530 1.00 0.00 C ATOM 1115 CD2 PHE A 72 16.397 3.942 -19.245 1.00 0.00 C ATOM 1116 CE1 PHE A 72 18.389 4.387 -21.166 1.00 0.00 C ATOM 1117 CE2 PHE A 72 16.494 5.187 -19.879 1.00 0.00 C ATOM 1118 CZ PHE A 72 17.493 5.410 -20.840 1.00 0.00 C ATOM 0 H PHE A 72 14.638 0.622 -19.773 1.00 0.00 H new ATOM 0 HA PHE A 72 17.449 0.206 -20.481 1.00 0.00 H new ATOM 0 HB2 PHE A 72 16.543 1.688 -18.004 1.00 0.00 H new ATOM 0 HB3 PHE A 72 18.190 1.321 -18.478 1.00 0.00 H new ATOM 0 HD1 PHE A 72 18.983 2.352 -20.785 1.00 0.00 H new ATOM 0 HD2 PHE A 72 15.625 3.770 -18.510 1.00 0.00 H new ATOM 0 HE1 PHE A 72 19.156 4.556 -21.908 1.00 0.00 H new ATOM 0 HE2 PHE A 72 15.800 5.976 -19.629 1.00 0.00 H new ATOM 0 HZ PHE A 72 17.569 6.371 -21.327 1.00 0.00 H new ATOM 1128 N PRO A 73 16.153 -1.962 -19.435 1.00 0.00 N ATOM 1129 CA PRO A 73 15.946 -3.224 -18.747 1.00 0.00 C ATOM 1130 C PRO A 73 17.281 -3.778 -18.251 1.00 0.00 C ATOM 1131 O PRO A 73 18.313 -3.119 -18.360 1.00 0.00 O ATOM 1132 CB PRO A 73 15.313 -4.141 -19.795 1.00 0.00 C ATOM 1133 CG PRO A 73 15.903 -3.623 -21.103 1.00 0.00 C ATOM 1134 CD PRO A 73 15.968 -2.116 -20.857 1.00 0.00 C ATOM 0 HA PRO A 73 15.311 -3.126 -17.867 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.568 -5.187 -19.623 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.225 -4.072 -19.787 1.00 0.00 H new ATOM 0 HG2 PRO A 73 16.888 -4.046 -21.300 1.00 0.00 H new ATOM 0 HG3 PRO A 73 15.274 -3.869 -21.958 1.00 0.00 H new ATOM 0 HD2 PRO A 73 16.791 -1.664 -21.410 1.00 0.00 H new ATOM 0 HD3 PRO A 73 15.053 -1.625 -21.189 1.00 0.00 H new