USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl -152:sc= -0.289 (180deg=-1.18) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0318 USER MOD Single : A 12 GLN : amide:sc= -2.53 X(o=-2.5,f=-2.9) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -106:sc= 0.0702 (180deg=-0.051) USER MOD Single : A 20 THR OG1 : rot 106:sc= 0.485 USER MOD Single : A 21 THR OG1 : rot 60:sc= -0.0258 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 120:sc= 0.101 USER MOD Single : A 26 SER OG : rot 180:sc= -0.197 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0348 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -5.59! C(o=-5.6!,f=-7.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.184 X(o=-0.18,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.883 -7.570 10.887 1.00 0.00 N ATOM 2 CA ALA A 1 -18.885 -6.473 9.885 1.00 0.00 C ATOM 3 C ALA A 1 -17.464 -6.103 9.475 1.00 0.00 C ATOM 4 O ALA A 1 -16.675 -5.630 10.293 1.00 0.00 O ATOM 5 CB ALA A 1 -19.608 -5.254 10.438 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.862 -7.803 11.149 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.424 -8.410 10.481 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.361 -7.266 11.734 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.413 -6.825 8.999 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.602 -4.458 9.693 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -20.638 -5.519 10.677 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.103 -4.910 11.341 1.00 0.00 H new ATOM 13 N MET A 2 -17.144 -6.322 8.204 1.00 0.00 N ATOM 14 CA MET A 2 -15.817 -6.012 7.685 1.00 0.00 C ATOM 15 C MET A 2 -15.898 -5.513 6.246 1.00 0.00 C ATOM 16 O MET A 2 -16.735 -5.968 5.467 1.00 0.00 O ATOM 17 CB MET A 2 -14.916 -7.246 7.760 1.00 0.00 C ATOM 18 CG MET A 2 -13.446 -6.915 7.962 1.00 0.00 C ATOM 19 SD MET A 2 -12.467 -8.356 8.428 1.00 0.00 S ATOM 20 CE MET A 2 -13.239 -8.802 9.981 1.00 0.00 C ATOM 0 H MET A 2 -17.786 -6.713 7.514 1.00 0.00 H new ATOM 0 HA MET A 2 -15.389 -5.221 8.301 1.00 0.00 H new ATOM 0 HB2 MET A 2 -15.252 -7.882 8.579 1.00 0.00 H new ATOM 0 HB3 MET A 2 -15.027 -7.823 6.842 1.00 0.00 H new ATOM 0 HG2 MET A 2 -13.044 -6.489 7.043 1.00 0.00 H new ATOM 0 HG3 MET A 2 -13.352 -6.152 8.734 1.00 0.00 H new ATOM 0 HE1 MET A 2 -12.510 -9.301 10.619 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.602 -7.903 10.479 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.076 -9.474 9.791 1.00 0.00 H new ATOM 30 N ASP A 3 -15.022 -4.575 5.900 1.00 0.00 N ATOM 31 CA ASP A 3 -14.994 -4.014 4.554 1.00 0.00 C ATOM 32 C ASP A 3 -13.571 -3.985 4.006 1.00 0.00 C ATOM 33 O ASP A 3 -12.613 -3.781 4.751 1.00 0.00 O ATOM 34 CB ASP A 3 -15.582 -2.602 4.556 1.00 0.00 C ATOM 35 CG ASP A 3 -14.975 -1.724 5.632 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.444 -1.791 6.788 1.00 0.00 O ATOM 37 OD2 ASP A 3 -14.030 -0.969 5.320 1.00 0.00 O ATOM 0 H ASP A 3 -14.322 -4.188 6.533 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.599 -4.651 3.909 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.419 -2.142 3.581 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.660 -2.661 4.704 1.00 0.00 H new ATOM 42 N CYS A 4 -13.442 -4.189 2.700 1.00 0.00 N ATOM 43 CA CYS A 4 -12.135 -4.186 2.051 1.00 0.00 C ATOM 44 C CYS A 4 -11.926 -2.903 1.253 1.00 0.00 C ATOM 45 O CYS A 4 -12.881 -2.309 0.752 1.00 0.00 O ATOM 46 CB CYS A 4 -11.996 -5.399 1.131 1.00 0.00 C ATOM 47 SG CYS A 4 -12.458 -6.982 1.907 1.00 0.00 S ATOM 0 H CYS A 4 -14.226 -4.359 2.070 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.372 -4.238 2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.617 -5.245 0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.964 -5.464 0.787 1.00 0.00 H new ATOM 52 N THR A 5 -10.671 -2.483 1.139 1.00 0.00 N ATOM 53 CA THR A 5 -10.333 -1.272 0.400 1.00 0.00 C ATOM 54 C THR A 5 -9.500 -1.607 -0.833 1.00 0.00 C ATOM 55 O THR A 5 -8.290 -1.382 -0.858 1.00 0.00 O ATOM 56 CB THR A 5 -9.569 -0.299 1.301 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.340 0.040 2.439 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.186 0.989 0.605 1.00 0.00 C ATOM 0 H THR A 5 -9.870 -2.964 1.549 1.00 0.00 H new ATOM 0 HA THR A 5 -11.260 -0.800 0.073 1.00 0.00 H new ATOM 0 HB THR A 5 -8.656 -0.824 1.584 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.834 0.661 3.004 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.648 1.632 1.301 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.548 0.765 -0.250 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.086 1.499 0.262 1.00 0.00 H new ATOM 66 N THR A 6 -10.158 -2.151 -1.855 1.00 0.00 N ATOM 67 CA THR A 6 -9.485 -2.527 -3.097 1.00 0.00 C ATOM 68 C THR A 6 -8.528 -1.434 -3.568 1.00 0.00 C ATOM 69 O THR A 6 -8.954 -0.360 -3.994 1.00 0.00 O ATOM 70 CB THR A 6 -10.515 -2.821 -4.188 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.679 -2.036 -4.004 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.942 -4.273 -4.230 1.00 0.00 C ATOM 0 H THR A 6 -11.160 -2.342 -1.847 1.00 0.00 H new ATOM 0 HA THR A 6 -8.901 -3.426 -2.899 1.00 0.00 H new ATOM 0 HB THR A 6 -10.019 -2.576 -5.127 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.325 -2.237 -4.713 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.674 -4.414 -5.026 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.073 -4.903 -4.420 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.388 -4.549 -3.274 1.00 0.00 H new ATOM 80 N GLY A 7 -7.232 -1.719 -3.487 1.00 0.00 N ATOM 81 CA GLY A 7 -6.230 -0.758 -3.906 1.00 0.00 C ATOM 82 C GLY A 7 -4.907 -1.417 -4.250 1.00 0.00 C ATOM 83 O GLY A 7 -4.825 -2.643 -4.325 1.00 0.00 O ATOM 0 H GLY A 7 -6.858 -2.601 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.596 -0.210 -4.774 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.074 -0.029 -3.111 1.00 0.00 H new ATOM 87 N PRO A 8 -3.844 -0.625 -4.469 1.00 0.00 N ATOM 88 CA PRO A 8 -2.520 -1.153 -4.808 1.00 0.00 C ATOM 89 C PRO A 8 -1.865 -1.864 -3.627 1.00 0.00 C ATOM 90 O PRO A 8 -1.162 -2.858 -3.801 1.00 0.00 O ATOM 91 CB PRO A 8 -1.709 0.093 -5.200 1.00 0.00 C ATOM 92 CG PRO A 8 -2.699 1.210 -5.301 1.00 0.00 C ATOM 93 CD PRO A 8 -3.844 0.841 -4.405 1.00 0.00 C ATOM 0 HA PRO A 8 -2.576 -1.898 -5.601 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.946 0.313 -4.454 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.193 -0.059 -6.148 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.252 2.155 -4.991 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.036 1.339 -6.330 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.694 1.202 -3.387 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.786 1.262 -4.757 1.00 0.00 H new ATOM 101 N CYS A 9 -2.103 -1.347 -2.425 1.00 0.00 N ATOM 102 CA CYS A 9 -1.538 -1.933 -1.213 1.00 0.00 C ATOM 103 C CYS A 9 -2.379 -3.112 -0.737 1.00 0.00 C ATOM 104 O CYS A 9 -1.861 -4.058 -0.144 1.00 0.00 O ATOM 105 CB CYS A 9 -1.443 -0.879 -0.108 1.00 0.00 C ATOM 106 SG CYS A 9 -0.522 -1.428 1.365 1.00 0.00 S ATOM 0 H CYS A 9 -2.683 -0.524 -2.264 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.537 -2.295 -1.446 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.964 0.013 -0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.450 -0.591 0.193 1.00 0.00 H new ATOM 111 N CYS A 10 -3.679 -3.049 -1.002 1.00 0.00 N ATOM 112 CA CYS A 10 -4.594 -4.111 -0.605 1.00 0.00 C ATOM 113 C CYS A 10 -4.241 -5.419 -1.310 1.00 0.00 C ATOM 114 O CYS A 10 -4.530 -5.593 -2.494 1.00 0.00 O ATOM 115 CB CYS A 10 -6.035 -3.711 -0.930 1.00 0.00 C ATOM 116 SG CYS A 10 -7.146 -3.663 0.514 1.00 0.00 S ATOM 0 H CYS A 10 -4.123 -2.272 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.500 -4.263 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.029 -2.728 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.438 -4.413 -1.660 1.00 0.00 H new ATOM 121 N ARG A 11 -3.614 -6.333 -0.577 1.00 0.00 N ATOM 122 CA ARG A 11 -3.221 -7.623 -1.138 1.00 0.00 C ATOM 123 C ARG A 11 -4.436 -8.504 -1.416 1.00 0.00 C ATOM 124 O ARG A 11 -4.324 -9.536 -2.079 1.00 0.00 O ATOM 125 CB ARG A 11 -2.260 -8.344 -0.191 1.00 0.00 C ATOM 126 CG ARG A 11 -1.815 -9.708 -0.694 1.00 0.00 C ATOM 127 CD ARG A 11 -0.407 -10.041 -0.230 1.00 0.00 C ATOM 128 NE ARG A 11 0.597 -9.690 -1.231 1.00 0.00 N ATOM 129 CZ ARG A 11 1.895 -9.960 -1.106 1.00 0.00 C ATOM 130 NH1 ARG A 11 2.349 -10.584 -0.026 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.741 -9.605 -2.064 1.00 0.00 N ATOM 0 H ARG A 11 -3.367 -6.206 0.404 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.717 -7.432 -2.085 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.380 -7.719 -0.035 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.742 -8.464 0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.507 -10.472 -0.338 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.854 -9.726 -1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.196 -9.509 0.697 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.341 -11.106 -0.008 1.00 0.00 H new ATOM 0 HE ARG A 11 0.286 -9.210 -2.075 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.703 -10.859 0.713 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.344 -10.788 0.064 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.397 -9.125 -2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.735 -9.812 -1.969 1.00 0.00 H new ATOM 145 N GLN A 12 -5.593 -8.096 -0.908 1.00 0.00 N ATOM 146 CA GLN A 12 -6.826 -8.852 -1.103 1.00 0.00 C ATOM 147 C GLN A 12 -7.967 -8.244 -0.295 1.00 0.00 C ATOM 148 O GLN A 12 -9.134 -8.363 -0.667 1.00 0.00 O ATOM 149 CB GLN A 12 -6.628 -10.319 -0.703 1.00 0.00 C ATOM 150 CG GLN A 12 -7.049 -11.305 -1.780 1.00 0.00 C ATOM 151 CD GLN A 12 -6.380 -11.031 -3.114 1.00 0.00 C ATOM 152 OE1 GLN A 12 -6.894 -10.271 -3.934 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.228 -11.652 -3.336 1.00 0.00 N ATOM 0 H GLN A 12 -5.704 -7.245 -0.357 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.084 -8.806 -2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.578 -10.483 -0.463 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.198 -10.520 0.204 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.806 -12.317 -1.456 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.131 -11.262 -1.904 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.839 -12.274 -2.627 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.732 -11.507 -4.215 1.00 0.00 H new ATOM 162 N CYS A 13 -7.624 -7.593 0.814 1.00 0.00 N ATOM 163 CA CYS A 13 -8.628 -6.969 1.670 1.00 0.00 C ATOM 164 C CYS A 13 -7.992 -6.243 2.855 1.00 0.00 C ATOM 165 O CYS A 13 -8.557 -5.280 3.372 1.00 0.00 O ATOM 166 CB CYS A 13 -9.618 -8.018 2.180 1.00 0.00 C ATOM 167 SG CYS A 13 -10.951 -7.338 3.220 1.00 0.00 S ATOM 0 H CYS A 13 -6.663 -7.484 1.139 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.156 -6.231 1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.063 -8.528 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.073 -8.769 2.752 1.00 0.00 H new ATOM 172 N LYS A 14 -6.820 -6.704 3.289 1.00 0.00 N ATOM 173 CA LYS A 14 -6.136 -6.085 4.414 1.00 0.00 C ATOM 174 C LYS A 14 -4.914 -5.312 3.941 1.00 0.00 C ATOM 175 O LYS A 14 -3.986 -5.890 3.374 1.00 0.00 O ATOM 176 CB LYS A 14 -5.720 -7.147 5.434 1.00 0.00 C ATOM 177 CG LYS A 14 -5.434 -6.583 6.816 1.00 0.00 C ATOM 178 CD LYS A 14 -4.350 -7.377 7.527 1.00 0.00 C ATOM 179 CE LYS A 14 -2.983 -6.734 7.352 1.00 0.00 C ATOM 180 NZ LYS A 14 -2.609 -5.897 8.525 1.00 0.00 N ATOM 0 H LYS A 14 -6.330 -7.499 2.879 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.826 -5.388 4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.510 -7.894 5.512 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.831 -7.661 5.069 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.126 -5.541 6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.347 -6.596 7.412 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.587 -7.448 8.589 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.327 -8.394 7.137 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.232 -7.511 7.206 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.984 -6.119 6.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.671 -5.477 8.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.311 -5.140 8.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.583 -6.489 9.380 1.00 0.00 H new ATOM 194 N LEU A 15 -4.920 -4.002 4.175 1.00 0.00 N ATOM 195 CA LEU A 15 -3.808 -3.147 3.770 1.00 0.00 C ATOM 196 C LEU A 15 -2.470 -3.802 4.098 1.00 0.00 C ATOM 197 O LEU A 15 -2.138 -4.016 5.263 1.00 0.00 O ATOM 198 CB LEU A 15 -3.896 -1.760 4.430 1.00 0.00 C ATOM 199 CG LEU A 15 -4.488 -1.698 5.850 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.009 -1.664 5.805 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.998 -2.855 6.711 1.00 0.00 C ATOM 0 H LEU A 15 -5.682 -3.510 4.642 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.876 -3.014 2.690 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.892 -1.336 4.463 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.494 -1.115 3.785 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.139 -0.773 6.310 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.402 -1.620 6.821 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.337 -0.785 5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.379 -2.563 5.311 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.436 -2.779 7.706 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.295 -3.799 6.255 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.911 -2.816 6.789 1.00 0.00 H new ATOM 213 N LYS A 16 -1.711 -4.132 3.057 1.00 0.00 N ATOM 214 CA LYS A 16 -0.413 -4.778 3.229 1.00 0.00 C ATOM 215 C LYS A 16 0.384 -4.119 4.359 1.00 0.00 C ATOM 216 O LYS A 16 0.237 -2.924 4.616 1.00 0.00 O ATOM 217 CB LYS A 16 0.385 -4.725 1.923 1.00 0.00 C ATOM 218 CG LYS A 16 0.501 -6.070 1.226 1.00 0.00 C ATOM 219 CD LYS A 16 1.119 -5.931 -0.157 1.00 0.00 C ATOM 220 CE LYS A 16 0.081 -6.107 -1.254 1.00 0.00 C ATOM 221 NZ LYS A 16 0.279 -5.138 -2.367 1.00 0.00 N ATOM 0 H LYS A 16 -1.972 -3.963 2.086 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.588 -5.820 3.497 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.089 -4.014 1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.385 -4.347 2.133 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.109 -6.743 1.831 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.487 -6.523 1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.586 -4.950 -0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.908 -6.673 -0.280 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.134 -7.123 -1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.917 -5.978 -0.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.453 -4.401 -2.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.218 -4.699 -2.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.210 -5.636 -3.277 1.00 0.00 H new ATOM 235 N PRO A 17 1.237 -4.892 5.052 1.00 0.00 N ATOM 236 CA PRO A 17 2.052 -4.382 6.158 1.00 0.00 C ATOM 237 C PRO A 17 2.817 -3.116 5.785 1.00 0.00 C ATOM 238 O PRO A 17 3.338 -2.997 4.676 1.00 0.00 O ATOM 239 CB PRO A 17 3.032 -5.529 6.458 1.00 0.00 C ATOM 240 CG PRO A 17 2.871 -6.505 5.338 1.00 0.00 C ATOM 241 CD PRO A 17 1.475 -6.321 4.820 1.00 0.00 C ATOM 0 HA PRO A 17 1.434 -4.102 7.011 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.057 -5.163 6.513 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.807 -5.994 7.418 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.605 -6.321 4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.026 -7.526 5.686 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.396 -6.579 3.764 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.758 -6.944 5.355 1.00 0.00 H new ATOM 249 N ALA A 18 2.884 -2.174 6.722 1.00 0.00 N ATOM 250 CA ALA A 18 3.590 -0.918 6.496 1.00 0.00 C ATOM 251 C ALA A 18 5.029 -1.171 6.058 1.00 0.00 C ATOM 252 O ALA A 18 5.504 -2.307 6.084 1.00 0.00 O ATOM 253 CB ALA A 18 3.562 -0.063 7.754 1.00 0.00 C ATOM 0 H ALA A 18 2.458 -2.257 7.645 1.00 0.00 H new ATOM 0 HA ALA A 18 3.082 -0.382 5.695 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.093 0.871 7.571 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.528 0.154 8.024 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.045 -0.601 8.570 1.00 0.00 H new ATOM 259 N GLY A 19 5.716 -0.110 5.650 1.00 0.00 N ATOM 260 CA GLY A 19 7.090 -0.245 5.206 1.00 0.00 C ATOM 261 C GLY A 19 7.227 -1.194 4.031 1.00 0.00 C ATOM 262 O GLY A 19 8.317 -1.692 3.750 1.00 0.00 O ATOM 0 H GLY A 19 5.346 0.840 5.619 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.476 0.735 4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.703 -0.604 6.033 1.00 0.00 H new ATOM 266 N THR A 20 6.116 -1.447 3.343 1.00 0.00 N ATOM 267 CA THR A 20 6.113 -2.344 2.194 1.00 0.00 C ATOM 268 C THR A 20 5.644 -1.615 0.938 1.00 0.00 C ATOM 269 O THR A 20 4.487 -1.204 0.844 1.00 0.00 O ATOM 270 CB THR A 20 5.209 -3.547 2.468 1.00 0.00 C ATOM 271 OG1 THR A 20 5.639 -4.245 3.623 1.00 0.00 O ATOM 272 CG2 THR A 20 5.160 -4.539 1.325 1.00 0.00 C ATOM 0 H THR A 20 5.206 -1.042 3.563 1.00 0.00 H new ATOM 0 HA THR A 20 7.133 -2.693 2.030 1.00 0.00 H new ATOM 0 HB THR A 20 4.212 -3.129 2.605 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.022 -4.065 4.363 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.500 -5.366 1.589 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.782 -4.045 0.430 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.162 -4.922 1.132 1.00 0.00 H new ATOM 280 N THR A 21 6.547 -1.464 -0.026 1.00 0.00 N ATOM 281 CA THR A 21 6.227 -0.790 -1.283 1.00 0.00 C ATOM 282 C THR A 21 4.916 -1.312 -1.862 1.00 0.00 C ATOM 283 O THR A 21 4.845 -2.440 -2.347 1.00 0.00 O ATOM 284 CB THR A 21 7.356 -0.994 -2.292 1.00 0.00 C ATOM 285 OG1 THR A 21 6.933 -0.644 -3.598 1.00 0.00 O ATOM 286 CG2 THR A 21 7.857 -2.419 -2.336 1.00 0.00 C ATOM 0 H THR A 21 7.508 -1.799 0.038 1.00 0.00 H new ATOM 0 HA THR A 21 6.115 0.275 -1.078 1.00 0.00 H new ATOM 0 HB THR A 21 8.168 -0.348 -1.958 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.661 0.297 -3.613 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.658 -2.501 -3.071 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.236 -2.702 -1.354 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.039 -3.084 -2.615 1.00 0.00 H new ATOM 294 N CYS A 22 3.880 -0.485 -1.799 1.00 0.00 N ATOM 295 CA CYS A 22 2.569 -0.865 -2.309 1.00 0.00 C ATOM 296 C CYS A 22 2.379 -0.393 -3.748 1.00 0.00 C ATOM 297 O CYS A 22 1.312 0.102 -4.112 1.00 0.00 O ATOM 298 CB CYS A 22 1.469 -0.285 -1.420 1.00 0.00 C ATOM 299 SG CYS A 22 1.392 1.535 -1.422 1.00 0.00 S ATOM 0 H CYS A 22 3.922 0.453 -1.400 1.00 0.00 H new ATOM 0 HA CYS A 22 2.505 -1.953 -2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.507 -0.679 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.623 -0.630 -0.398 1.00 0.00 H new ATOM 304 N TRP A 23 3.415 -0.552 -4.565 1.00 0.00 N ATOM 305 CA TRP A 23 3.347 -0.143 -5.963 1.00 0.00 C ATOM 306 C TRP A 23 4.497 -0.732 -6.769 1.00 0.00 C ATOM 307 O TRP A 23 4.326 -1.713 -7.492 1.00 0.00 O ATOM 308 CB TRP A 23 3.349 1.388 -6.074 1.00 0.00 C ATOM 309 CG TRP A 23 2.138 1.927 -6.768 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.928 1.317 -6.868 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.016 3.177 -7.459 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.055 2.102 -7.579 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.700 3.251 -7.953 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.889 4.240 -7.709 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.237 4.344 -8.680 1.00 0.00 C ATOM 316 CZ3 TRP A 23 2.428 5.325 -8.431 1.00 0.00 C ATOM 317 CH2 TRP A 23 1.113 5.370 -8.909 1.00 0.00 C ATOM 0 H TRP A 23 4.307 -0.959 -4.285 1.00 0.00 H new ATOM 0 HA TRP A 23 2.415 -0.526 -6.378 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.410 1.819 -5.075 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.241 1.706 -6.613 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.687 0.352 -6.448 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.914 1.868 -7.794 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.905 4.214 -7.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.777 4.381 -9.050 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.094 6.152 -8.630 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.783 6.232 -9.470 1.00 0.00 H new ATOM 328 N LYS A 24 5.665 -0.121 -6.643 1.00 0.00 N ATOM 329 CA LYS A 24 6.851 -0.573 -7.362 1.00 0.00 C ATOM 330 C LYS A 24 6.574 -0.656 -8.861 1.00 0.00 C ATOM 331 O LYS A 24 7.097 -1.528 -9.554 1.00 0.00 O ATOM 332 CB LYS A 24 7.300 -1.935 -6.834 1.00 0.00 C ATOM 333 CG LYS A 24 8.670 -2.362 -7.337 1.00 0.00 C ATOM 334 CD LYS A 24 9.755 -2.076 -6.311 1.00 0.00 C ATOM 335 CE LYS A 24 11.082 -1.757 -6.979 1.00 0.00 C ATOM 336 NZ LYS A 24 11.742 -2.979 -7.516 1.00 0.00 N ATOM 0 H LYS A 24 5.819 0.693 -6.048 1.00 0.00 H new ATOM 0 HA LYS A 24 7.649 0.151 -7.199 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.315 -1.906 -5.744 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.566 -2.687 -7.123 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.658 -3.427 -7.568 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.898 -1.837 -8.265 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.452 -1.238 -5.683 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.874 -2.939 -5.656 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.919 -1.047 -7.790 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.743 -1.274 -6.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.644 -2.718 -7.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.921 -3.647 -6.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.122 -3.427 -8.221 1.00 0.00 H new ATOM 350 N THR A 25 5.743 0.260 -9.349 1.00 0.00 N ATOM 351 CA THR A 25 5.384 0.298 -10.762 1.00 0.00 C ATOM 352 C THR A 25 6.563 0.755 -11.619 1.00 0.00 C ATOM 353 O THR A 25 6.518 1.818 -12.239 1.00 0.00 O ATOM 354 CB THR A 25 4.190 1.232 -10.973 1.00 0.00 C ATOM 355 OG1 THR A 25 3.365 1.257 -9.822 1.00 0.00 O ATOM 356 CG2 THR A 25 3.322 0.843 -12.150 1.00 0.00 C ATOM 0 H THR A 25 5.305 0.988 -8.785 1.00 0.00 H new ATOM 0 HA THR A 25 5.112 -0.711 -11.071 1.00 0.00 H new ATOM 0 HB THR A 25 4.624 2.212 -11.172 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.322 2.171 -9.470 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.495 1.547 -12.241 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.917 0.862 -13.063 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.928 -0.161 -11.995 1.00 0.00 H new ATOM 364 N SER A 26 7.620 -0.057 -11.646 1.00 0.00 N ATOM 365 CA SER A 26 8.820 0.251 -12.421 1.00 0.00 C ATOM 366 C SER A 26 9.686 1.273 -11.698 1.00 0.00 C ATOM 367 O SER A 26 10.865 1.032 -11.437 1.00 0.00 O ATOM 368 CB SER A 26 8.452 0.768 -13.816 1.00 0.00 C ATOM 369 OG SER A 26 7.326 0.081 -14.334 1.00 0.00 O ATOM 0 H SER A 26 7.668 -0.939 -11.136 1.00 0.00 H new ATOM 0 HA SER A 26 9.389 -0.672 -12.531 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.239 1.836 -13.767 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.300 0.642 -14.489 1.00 0.00 H new ATOM 0 HG SER A 26 7.110 0.430 -15.224 1.00 0.00 H new ATOM 375 N VAL A 27 9.092 2.412 -11.380 1.00 0.00 N ATOM 376 CA VAL A 27 9.801 3.477 -10.688 1.00 0.00 C ATOM 377 C VAL A 27 8.976 4.028 -9.533 1.00 0.00 C ATOM 378 O VAL A 27 9.489 4.255 -8.437 1.00 0.00 O ATOM 379 CB VAL A 27 10.157 4.623 -11.654 1.00 0.00 C ATOM 380 CG1 VAL A 27 8.911 5.400 -12.062 1.00 0.00 C ATOM 381 CG2 VAL A 27 11.190 5.548 -11.029 1.00 0.00 C ATOM 0 H VAL A 27 8.117 2.623 -11.591 1.00 0.00 H new ATOM 0 HA VAL A 27 10.721 3.047 -10.291 1.00 0.00 H new ATOM 0 HB VAL A 27 10.589 4.186 -12.554 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.190 6.203 -12.744 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.210 4.729 -12.559 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.440 5.824 -11.175 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.429 6.351 -11.726 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.788 5.973 -10.109 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.094 4.983 -10.803 1.00 0.00 H new ATOM 391 N SER A 28 7.693 4.241 -9.791 1.00 0.00 N ATOM 392 CA SER A 28 6.788 4.767 -8.783 1.00 0.00 C ATOM 393 C SER A 28 6.549 3.745 -7.679 1.00 0.00 C ATOM 394 O SER A 28 5.629 2.933 -7.760 1.00 0.00 O ATOM 395 CB SER A 28 5.457 5.166 -9.423 1.00 0.00 C ATOM 396 OG SER A 28 5.630 5.506 -10.788 1.00 0.00 O ATOM 0 H SER A 28 7.256 4.056 -10.694 1.00 0.00 H new ATOM 0 HA SER A 28 7.250 5.649 -8.340 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.747 4.343 -9.337 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.030 6.013 -8.885 1.00 0.00 H new ATOM 0 HG SER A 28 4.765 5.756 -11.175 1.00 0.00 H new ATOM 402 N SER A 29 7.380 3.797 -6.645 1.00 0.00 N ATOM 403 CA SER A 29 7.256 2.883 -5.516 1.00 0.00 C ATOM 404 C SER A 29 6.996 3.666 -4.238 1.00 0.00 C ATOM 405 O SER A 29 7.676 4.651 -3.955 1.00 0.00 O ATOM 406 CB SER A 29 8.521 2.035 -5.369 1.00 0.00 C ATOM 407 OG SER A 29 9.591 2.801 -4.844 1.00 0.00 O ATOM 0 H SER A 29 8.148 4.463 -6.565 1.00 0.00 H new ATOM 0 HA SER A 29 6.414 2.216 -5.700 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.320 1.188 -4.713 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.804 1.627 -6.339 1.00 0.00 H new ATOM 0 HG SER A 29 10.387 2.236 -4.758 1.00 0.00 H new ATOM 413 N HIS A 30 5.995 3.240 -3.480 1.00 0.00 N ATOM 414 CA HIS A 30 5.636 3.926 -2.246 1.00 0.00 C ATOM 415 C HIS A 30 5.375 2.935 -1.116 1.00 0.00 C ATOM 416 O HIS A 30 4.399 2.186 -1.144 1.00 0.00 O ATOM 417 CB HIS A 30 4.401 4.802 -2.482 1.00 0.00 C ATOM 418 CG HIS A 30 4.411 5.494 -3.814 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.357 6.864 -3.956 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.486 4.992 -5.070 1.00 0.00 C ATOM 421 CE1 HIS A 30 4.400 7.174 -5.241 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.478 6.056 -5.936 1.00 0.00 N ATOM 0 H HIS A 30 5.419 2.426 -3.696 1.00 0.00 H new ATOM 0 HA HIS A 30 6.474 4.556 -1.947 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.506 4.184 -2.408 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.338 5.550 -1.692 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.542 3.948 -5.340 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.375 8.173 -5.651 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.525 5.993 -6.953 1.00 0.00 H new ATOM 431 N TYR A 31 6.257 2.942 -0.122 1.00 0.00 N ATOM 432 CA TYR A 31 6.130 2.050 1.024 1.00 0.00 C ATOM 433 C TYR A 31 4.816 2.291 1.756 1.00 0.00 C ATOM 434 O TYR A 31 4.551 3.397 2.227 1.00 0.00 O ATOM 435 CB TYR A 31 7.306 2.248 1.982 1.00 0.00 C ATOM 436 CG TYR A 31 8.473 1.324 1.712 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.796 0.938 0.417 1.00 0.00 C ATOM 438 CD2 TYR A 31 9.252 0.837 2.754 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.860 0.094 0.168 1.00 0.00 C ATOM 440 CE2 TYR A 31 10.319 -0.007 2.514 1.00 0.00 C ATOM 441 CZ TYR A 31 10.619 -0.376 1.219 1.00 0.00 C ATOM 442 OH TYR A 31 11.680 -1.217 0.976 1.00 0.00 O ATOM 0 H TYR A 31 7.070 3.558 -0.087 1.00 0.00 H new ATOM 0 HA TYR A 31 6.138 1.023 0.658 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.648 3.281 1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.960 2.093 3.004 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.205 1.304 -0.409 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.019 1.123 3.769 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.097 -0.197 -0.845 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.915 -0.376 3.336 1.00 0.00 H new ATOM 0 HH TYR A 31 12.110 -1.455 1.824 1.00 0.00 H new ATOM 452 N CYS A 32 3.996 1.250 1.851 1.00 0.00 N ATOM 453 CA CYS A 32 2.711 1.358 2.529 1.00 0.00 C ATOM 454 C CYS A 32 2.906 1.684 4.006 1.00 0.00 C ATOM 455 O CYS A 32 3.976 1.448 4.566 1.00 0.00 O ATOM 456 CB CYS A 32 1.918 0.059 2.381 1.00 0.00 C ATOM 457 SG CYS A 32 0.121 0.303 2.208 1.00 0.00 S ATOM 0 H CYS A 32 4.198 0.326 1.469 1.00 0.00 H new ATOM 0 HA CYS A 32 2.150 2.169 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.286 -0.482 1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.107 -0.571 3.250 1.00 0.00 H new ATOM 462 N THR A 33 1.867 2.225 4.630 1.00 0.00 N ATOM 463 CA THR A 33 1.928 2.581 6.043 1.00 0.00 C ATOM 464 C THR A 33 1.153 1.579 6.894 1.00 0.00 C ATOM 465 O THR A 33 0.833 1.852 8.051 1.00 0.00 O ATOM 466 CB THR A 33 1.372 3.989 6.260 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.042 3.987 6.177 1.00 0.00 O ATOM 468 CG2 THR A 33 1.889 4.998 5.258 1.00 0.00 C ATOM 0 H THR A 33 0.973 2.427 4.181 1.00 0.00 H new ATOM 0 HA THR A 33 2.973 2.558 6.351 1.00 0.00 H new ATOM 0 HB THR A 33 1.710 4.283 7.254 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.379 4.896 6.320 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.455 5.975 5.469 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.975 5.060 5.331 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.610 4.687 4.251 1.00 0.00 H new ATOM 476 N GLY A 34 0.852 0.416 6.316 1.00 0.00 N ATOM 477 CA GLY A 34 0.116 -0.607 7.041 1.00 0.00 C ATOM 478 C GLY A 34 -1.112 -0.061 7.747 1.00 0.00 C ATOM 479 O GLY A 34 -1.548 -0.609 8.759 1.00 0.00 O ATOM 0 H GLY A 34 1.105 0.165 5.360 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.188 -1.390 6.346 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.775 -1.071 7.775 1.00 0.00 H new ATOM 483 N ARG A 35 -1.669 1.022 7.213 1.00 0.00 N ATOM 484 CA ARG A 35 -2.852 1.642 7.801 1.00 0.00 C ATOM 485 C ARG A 35 -4.013 1.646 6.813 1.00 0.00 C ATOM 486 O ARG A 35 -5.160 1.395 7.185 1.00 0.00 O ATOM 487 CB ARG A 35 -2.538 3.073 8.243 1.00 0.00 C ATOM 488 CG ARG A 35 -3.532 3.631 9.248 1.00 0.00 C ATOM 489 CD ARG A 35 -2.863 4.590 10.219 1.00 0.00 C ATOM 490 NE ARG A 35 -2.480 3.930 11.465 1.00 0.00 N ATOM 491 CZ ARG A 35 -3.352 3.434 12.339 1.00 0.00 C ATOM 492 NH1 ARG A 35 -4.656 3.520 12.109 1.00 0.00 N ATOM 493 NH2 ARG A 35 -2.918 2.849 13.448 1.00 0.00 N ATOM 0 H ARG A 35 -1.321 1.488 6.375 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.143 1.056 8.673 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.540 3.099 8.679 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.519 3.720 7.366 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.334 4.147 8.720 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.990 2.812 9.802 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.978 5.021 9.751 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.541 5.414 10.439 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.486 3.844 11.677 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.995 3.968 11.258 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.319 3.138 12.783 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.917 2.780 13.630 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.586 2.468 14.119 1.00 0.00 H new ATOM 507 N SER A 36 -3.707 1.932 5.554 1.00 0.00 N ATOM 508 CA SER A 36 -4.721 1.968 4.507 1.00 0.00 C ATOM 509 C SER A 36 -4.233 1.244 3.257 1.00 0.00 C ATOM 510 O SER A 36 -3.031 1.157 3.009 1.00 0.00 O ATOM 511 CB SER A 36 -5.082 3.415 4.166 1.00 0.00 C ATOM 512 OG SER A 36 -6.047 3.927 5.069 1.00 0.00 O ATOM 0 H SER A 36 -2.762 2.143 5.232 1.00 0.00 H new ATOM 0 HA SER A 36 -5.611 1.459 4.877 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.185 4.034 4.198 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.469 3.466 3.148 1.00 0.00 H new ATOM 0 HG SER A 36 -6.259 4.854 4.830 1.00 0.00 H new ATOM 518 N CYS A 37 -5.172 0.728 2.470 1.00 0.00 N ATOM 519 CA CYS A 37 -4.830 0.015 1.245 1.00 0.00 C ATOM 520 C CYS A 37 -4.417 0.989 0.143 1.00 0.00 C ATOM 521 O CYS A 37 -3.938 0.577 -0.914 1.00 0.00 O ATOM 522 CB CYS A 37 -6.008 -0.846 0.781 1.00 0.00 C ATOM 523 SG CYS A 37 -6.260 -2.348 1.784 1.00 0.00 S ATOM 0 H CYS A 37 -6.173 0.790 2.658 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.983 -0.637 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.917 -0.246 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.847 -1.136 -0.257 1.00 0.00 H new ATOM 528 N GLU A 38 -4.595 2.283 0.400 1.00 0.00 N ATOM 529 CA GLU A 38 -4.227 3.311 -0.566 1.00 0.00 C ATOM 530 C GLU A 38 -2.716 3.511 -0.577 1.00 0.00 C ATOM 531 O GLU A 38 -2.002 2.950 0.255 1.00 0.00 O ATOM 532 CB GLU A 38 -4.930 4.629 -0.235 1.00 0.00 C ATOM 533 CG GLU A 38 -5.437 5.373 -1.460 1.00 0.00 C ATOM 534 CD GLU A 38 -6.345 4.520 -2.325 1.00 0.00 C ATOM 535 OE1 GLU A 38 -5.943 4.187 -3.459 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.458 4.186 -1.867 1.00 0.00 O ATOM 0 H GLU A 38 -4.991 2.642 1.268 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.544 2.984 -1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.770 4.426 0.430 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.240 5.272 0.311 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.977 6.265 -1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.587 5.710 -2.054 1.00 0.00 H new ATOM 543 N CYS A 39 -2.230 4.308 -1.522 1.00 0.00 N ATOM 544 CA CYS A 39 -0.799 4.568 -1.630 1.00 0.00 C ATOM 545 C CYS A 39 -0.520 6.052 -1.865 1.00 0.00 C ATOM 546 O CYS A 39 -1.094 6.662 -2.767 1.00 0.00 O ATOM 547 CB CYS A 39 -0.197 3.742 -2.766 1.00 0.00 C ATOM 548 SG CYS A 39 -0.281 1.943 -2.495 1.00 0.00 S ATOM 0 H CYS A 39 -2.802 4.783 -2.221 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.335 4.279 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.716 3.985 -3.693 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.845 4.031 -2.899 1.00 0.00 H new ATOM 553 N PRO A 40 0.374 6.656 -1.058 1.00 0.00 N ATOM 554 CA PRO A 40 0.726 8.073 -1.195 1.00 0.00 C ATOM 555 C PRO A 40 1.246 8.400 -2.589 1.00 0.00 C ATOM 556 O PRO A 40 1.366 7.518 -3.440 1.00 0.00 O ATOM 557 CB PRO A 40 1.830 8.277 -0.152 1.00 0.00 C ATOM 558 CG PRO A 40 1.644 7.171 0.829 1.00 0.00 C ATOM 559 CD PRO A 40 1.113 6.008 0.042 1.00 0.00 C ATOM 0 HA PRO A 40 -0.137 8.722 -1.047 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.818 8.236 -0.610 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.742 9.251 0.330 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.586 6.917 1.314 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.948 7.460 1.616 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.917 5.374 -0.332 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.463 5.376 0.647 1.00 0.00 H new ATOM 567 N SER A 41 1.554 9.671 -2.819 1.00 0.00 N ATOM 568 CA SER A 41 2.062 10.110 -4.114 1.00 0.00 C ATOM 569 C SER A 41 3.567 10.364 -4.061 1.00 0.00 C ATOM 570 O SER A 41 4.119 11.053 -4.919 1.00 0.00 O ATOM 571 CB SER A 41 1.333 11.376 -4.567 1.00 0.00 C ATOM 572 OG SER A 41 1.931 12.537 -4.016 1.00 0.00 O ATOM 0 H SER A 41 1.461 10.415 -2.127 1.00 0.00 H new ATOM 0 HA SER A 41 1.877 9.313 -4.834 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.348 11.438 -5.655 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.287 11.324 -4.265 1.00 0.00 H new ATOM 0 HG SER A 41 1.447 13.332 -4.323 1.00 0.00 H new ATOM 578 N TYR A 42 4.227 9.799 -3.055 1.00 0.00 N ATOM 579 CA TYR A 42 5.667 9.960 -2.898 1.00 0.00 C ATOM 580 C TYR A 42 6.296 8.674 -2.364 1.00 0.00 C ATOM 581 O TYR A 42 5.693 7.973 -1.551 1.00 0.00 O ATOM 582 CB TYR A 42 5.974 11.130 -1.959 1.00 0.00 C ATOM 583 CG TYR A 42 5.623 10.857 -0.514 1.00 0.00 C ATOM 584 CD1 TYR A 42 4.349 11.122 -0.026 1.00 0.00 C ATOM 585 CD2 TYR A 42 6.565 10.332 0.361 1.00 0.00 C ATOM 586 CE1 TYR A 42 4.025 10.872 1.294 1.00 0.00 C ATOM 587 CE2 TYR A 42 6.249 10.079 1.681 1.00 0.00 C ATOM 588 CZ TYR A 42 4.979 10.351 2.143 1.00 0.00 C ATOM 589 OH TYR A 42 4.660 10.100 3.458 1.00 0.00 O ATOM 0 H TYR A 42 3.786 9.225 -2.336 1.00 0.00 H new ATOM 0 HA TYR A 42 6.097 10.175 -3.876 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.035 11.370 -2.027 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.426 12.009 -2.297 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.600 11.530 -0.689 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.561 10.118 0.003 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.031 11.083 1.659 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.993 9.670 2.348 1.00 0.00 H new ATOM 0 HH TYR A 42 5.443 9.734 3.920 1.00 0.00 H new ATOM 599 N PRO A 43 7.516 8.344 -2.816 1.00 0.00 N ATOM 600 CA PRO A 43 8.217 7.132 -2.380 1.00 0.00 C ATOM 601 C PRO A 43 8.791 7.264 -0.974 1.00 0.00 C ATOM 602 O PRO A 43 8.890 8.366 -0.433 1.00 0.00 O ATOM 603 CB PRO A 43 9.339 6.997 -3.407 1.00 0.00 C ATOM 604 CG PRO A 43 9.631 8.398 -3.816 1.00 0.00 C ATOM 605 CD PRO A 43 8.310 9.119 -3.790 1.00 0.00 C ATOM 0 HA PRO A 43 7.554 6.268 -2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.217 6.517 -2.976 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.029 6.390 -4.258 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.343 8.863 -3.135 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.074 8.430 -4.811 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.425 10.157 -3.479 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.839 9.131 -4.773 1.00 0.00 H new ATOM 613 N GLY A 44 9.168 6.133 -0.387 1.00 0.00 N ATOM 614 CA GLY A 44 9.729 6.142 0.952 1.00 0.00 C ATOM 615 C GLY A 44 11.011 6.946 1.038 1.00 0.00 C ATOM 616 O GLY A 44 11.433 7.561 0.059 1.00 0.00 O ATOM 0 H GLY A 44 9.095 5.210 -0.815 1.00 0.00 H new ATOM 0 HA2 GLY A 44 8.997 6.555 1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.925 5.117 1.268 1.00 0.00 H new ATOM 620 N ASN A 45 11.633 6.940 2.213 1.00 0.00 N ATOM 621 CA ASN A 45 12.875 7.674 2.424 1.00 0.00 C ATOM 622 C ASN A 45 12.675 9.166 2.176 1.00 0.00 C ATOM 623 O ASN A 45 12.968 9.669 1.092 1.00 0.00 O ATOM 624 CB ASN A 45 13.973 7.135 1.505 1.00 0.00 C ATOM 625 CG ASN A 45 14.212 5.651 1.698 1.00 0.00 C ATOM 626 OD1 ASN A 45 14.258 4.887 0.734 1.00 0.00 O ATOM 627 ND2 ASN A 45 14.364 5.234 2.950 1.00 0.00 N ATOM 0 H ASN A 45 11.297 6.435 3.033 1.00 0.00 H new ATOM 0 HA ASN A 45 13.178 7.534 3.462 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.699 7.324 0.467 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.900 7.677 1.694 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.526 4.245 3.142 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.318 5.902 3.719 1.00 0.00 H new ATOM 634 N GLY A 46 12.174 9.867 3.188 1.00 0.00 N ATOM 635 CA GLY A 46 11.944 11.293 3.060 1.00 0.00 C ATOM 636 C GLY A 46 10.606 11.719 3.631 1.00 0.00 C ATOM 637 O GLY A 46 9.722 12.114 2.842 1.00 0.00 O ATOM 638 OXT GLY A 46 10.441 11.656 4.868 1.00 0.00 O ATOM 0 H GLY A 46 11.923 9.472 4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 46 12.742 11.834 3.570 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.992 11.572 2.007 1.00 0.00 H new TER 642 GLY A 46