USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 302 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 Set 1.1: A 6 THR OG1 : rot 149:sc= 0.41 USER MOD Set 1.2: A 12 GLN : amide:sc= -0.439 K(o=-0.029,f=-2.4!) USER MOD Single : A 1 ALA N :NH3+ -172:sc= 0 (180deg=-0.0706) USER MOD Single : A 2 MET CE :methyl -136:sc= -0.144 (180deg=-0.867) USER MOD Single : A 5 THR OG1 : rot 11:sc= 0.835 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 85:sc= 1.06 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0746 USER MOD Single : A 25 THR OG1 : rot -35:sc= 0.0868 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -160:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.111 X(o=-0.11,f=-0.012) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.0129 USER MOD Single : A 36 SER OG : rot -131:sc= 0.0567 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 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.060 14.788 0.793 1.00 0.00 N ATOM 2 CA ALA A 1 12.447 14.383 0.448 1.00 0.00 C ATOM 3 C ALA A 1 12.521 13.838 -0.975 1.00 0.00 C ATOM 4 O ALA A 1 13.464 14.126 -1.712 1.00 0.00 O ATOM 5 CB ALA A 1 12.955 13.344 1.436 1.00 0.00 C ATOM 0 H1 ALA A 1 11.059 15.278 1.710 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.692 15.426 0.059 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.456 13.943 0.852 1.00 0.00 H new ATOM 0 HA ALA A 1 13.082 15.267 0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.972 13.057 1.171 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.947 13.764 2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.310 12.466 1.404 1.00 0.00 H new ATOM 13 N MET A 2 11.519 13.051 -1.354 1.00 0.00 N ATOM 14 CA MET A 2 11.470 12.466 -2.689 1.00 0.00 C ATOM 15 C MET A 2 12.678 11.568 -2.934 1.00 0.00 C ATOM 16 O MET A 2 13.804 12.047 -3.067 1.00 0.00 O ATOM 17 CB MET A 2 11.415 13.568 -3.749 1.00 0.00 C ATOM 18 CG MET A 2 11.033 13.064 -5.131 1.00 0.00 C ATOM 19 SD MET A 2 10.826 14.399 -6.325 1.00 0.00 S ATOM 20 CE MET A 2 9.455 15.293 -5.598 1.00 0.00 C ATOM 0 H MET A 2 10.731 12.804 -0.756 1.00 0.00 H new ATOM 0 HA MET A 2 10.568 11.858 -2.760 1.00 0.00 H new ATOM 0 HB2 MET A 2 10.697 14.326 -3.436 1.00 0.00 H new ATOM 0 HB3 MET A 2 12.388 14.055 -3.805 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.801 12.378 -5.488 1.00 0.00 H new ATOM 0 HG3 MET A 2 10.105 12.496 -5.063 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.740 15.559 -6.377 1.00 0.00 H new ATOM 0 HE2 MET A 2 8.965 14.665 -4.854 1.00 0.00 H new ATOM 0 HE3 MET A 2 9.825 16.200 -5.120 1.00 0.00 H new ATOM 30 N ASP A 3 12.436 10.262 -2.992 1.00 0.00 N ATOM 31 CA ASP A 3 13.504 9.297 -3.222 1.00 0.00 C ATOM 32 C ASP A 3 12.967 8.042 -3.902 1.00 0.00 C ATOM 33 O ASP A 3 13.424 6.932 -3.630 1.00 0.00 O ATOM 34 CB ASP A 3 14.176 8.925 -1.899 1.00 0.00 C ATOM 35 CG ASP A 3 15.292 9.883 -1.528 1.00 0.00 C ATOM 36 OD1 ASP A 3 16.254 10.006 -2.314 1.00 0.00 O ATOM 37 OD2 ASP A 3 15.202 10.510 -0.451 1.00 0.00 O ATOM 0 H ASP A 3 11.510 9.848 -2.883 1.00 0.00 H new ATOM 0 HA ASP A 3 14.241 9.758 -3.880 1.00 0.00 H new ATOM 0 HB2 ASP A 3 13.429 8.916 -1.105 1.00 0.00 H new ATOM 0 HB3 ASP A 3 14.577 7.914 -1.970 1.00 0.00 H new ATOM 42 N CYS A 4 11.994 8.226 -4.789 1.00 0.00 N ATOM 43 CA CYS A 4 11.394 7.109 -5.509 1.00 0.00 C ATOM 44 C CYS A 4 10.750 6.121 -4.540 1.00 0.00 C ATOM 45 O CYS A 4 11.352 5.110 -4.177 1.00 0.00 O ATOM 46 CB CYS A 4 12.450 6.397 -6.357 1.00 0.00 C ATOM 47 SG CYS A 4 12.556 6.998 -8.074 1.00 0.00 S ATOM 0 H CYS A 4 11.604 9.138 -5.026 1.00 0.00 H new ATOM 0 HA CYS A 4 10.618 7.505 -6.165 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.423 6.516 -5.881 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.230 5.329 -6.370 1.00 0.00 H new ATOM 52 N THR A 5 9.524 6.422 -4.125 1.00 0.00 N ATOM 53 CA THR A 5 8.797 5.562 -3.198 1.00 0.00 C ATOM 54 C THR A 5 8.593 4.171 -3.790 1.00 0.00 C ATOM 55 O THR A 5 7.929 4.013 -4.815 1.00 0.00 O ATOM 56 CB THR A 5 7.444 6.183 -2.848 1.00 0.00 C ATOM 57 OG1 THR A 5 6.550 6.085 -3.942 1.00 0.00 O ATOM 58 CG2 THR A 5 7.538 7.643 -2.461 1.00 0.00 C ATOM 0 H THR A 5 9.013 7.255 -4.416 1.00 0.00 H new ATOM 0 HA THR A 5 9.391 5.466 -2.289 1.00 0.00 H new ATOM 0 HB THR A 5 7.080 5.619 -1.989 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.932 5.495 -4.625 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.543 8.022 -2.225 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.182 7.747 -1.588 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.956 8.213 -3.291 1.00 0.00 H new ATOM 66 N THR A 6 9.167 3.166 -3.137 1.00 0.00 N ATOM 67 CA THR A 6 9.047 1.787 -3.598 1.00 0.00 C ATOM 68 C THR A 6 8.660 0.862 -2.448 1.00 0.00 C ATOM 69 O THR A 6 9.010 1.111 -1.294 1.00 0.00 O ATOM 70 CB THR A 6 10.362 1.320 -4.224 1.00 0.00 C ATOM 71 OG1 THR A 6 10.365 -0.087 -4.396 1.00 0.00 O ATOM 72 CG2 THR A 6 11.580 1.686 -3.404 1.00 0.00 C ATOM 0 H THR A 6 9.720 3.280 -2.287 1.00 0.00 H new ATOM 0 HA THR A 6 8.261 1.749 -4.352 1.00 0.00 H new ATOM 0 HB THR A 6 10.423 1.835 -5.183 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.901 -0.319 -5.183 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.478 1.325 -3.905 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.635 2.769 -3.297 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.506 1.228 -2.418 1.00 0.00 H new ATOM 80 N GLY A 7 7.935 -0.205 -2.770 1.00 0.00 N ATOM 81 CA GLY A 7 7.514 -1.149 -1.751 1.00 0.00 C ATOM 82 C GLY A 7 6.445 -2.104 -2.249 1.00 0.00 C ATOM 83 O GLY A 7 6.414 -2.441 -3.433 1.00 0.00 O ATOM 0 H GLY A 7 7.632 -0.432 -3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.378 -1.721 -1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.134 -0.602 -0.888 1.00 0.00 H new ATOM 87 N PRO A 8 5.547 -2.564 -1.360 1.00 0.00 N ATOM 88 CA PRO A 8 4.473 -3.493 -1.729 1.00 0.00 C ATOM 89 C PRO A 8 3.407 -2.834 -2.599 1.00 0.00 C ATOM 90 O PRO A 8 2.990 -3.391 -3.614 1.00 0.00 O ATOM 91 CB PRO A 8 3.882 -3.907 -0.380 1.00 0.00 C ATOM 92 CG PRO A 8 4.192 -2.774 0.534 1.00 0.00 C ATOM 93 CD PRO A 8 5.511 -2.218 0.074 1.00 0.00 C ATOM 0 HA PRO A 8 4.845 -4.329 -2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.807 -4.074 -0.453 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.325 -4.836 -0.022 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.412 -2.014 0.491 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.251 -3.112 1.568 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.569 -1.141 0.229 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.346 -2.663 0.616 1.00 0.00 H new ATOM 101 N CYS A 9 2.967 -1.647 -2.193 1.00 0.00 N ATOM 102 CA CYS A 9 1.947 -0.916 -2.937 1.00 0.00 C ATOM 103 C CYS A 9 2.567 -0.053 -4.036 1.00 0.00 C ATOM 104 O CYS A 9 1.869 0.716 -4.698 1.00 0.00 O ATOM 105 CB CYS A 9 1.129 -0.038 -1.989 1.00 0.00 C ATOM 106 SG CYS A 9 -0.359 0.691 -2.748 1.00 0.00 S ATOM 0 H CYS A 9 3.300 -1.171 -1.354 1.00 0.00 H new ATOM 0 HA CYS A 9 1.292 -1.648 -3.409 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.829 -0.634 -1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.764 0.765 -1.616 1.00 0.00 H new ATOM 111 N CYS A 10 3.878 -0.182 -4.230 1.00 0.00 N ATOM 112 CA CYS A 10 4.578 0.589 -5.251 1.00 0.00 C ATOM 113 C CYS A 10 5.357 -0.331 -6.185 1.00 0.00 C ATOM 114 O CYS A 10 5.566 -1.506 -5.883 1.00 0.00 O ATOM 115 CB CYS A 10 5.529 1.594 -4.598 1.00 0.00 C ATOM 116 SG CYS A 10 4.821 2.473 -3.167 1.00 0.00 S ATOM 0 H CYS A 10 4.474 -0.812 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 10 3.835 1.130 -5.837 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.430 1.070 -4.279 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.834 2.327 -5.345 1.00 0.00 H new ATOM 121 N ARG A 11 5.787 0.211 -7.320 1.00 0.00 N ATOM 122 CA ARG A 11 6.546 -0.563 -8.295 1.00 0.00 C ATOM 123 C ARG A 11 8.038 -0.516 -7.980 1.00 0.00 C ATOM 124 O ARG A 11 8.590 -1.454 -7.405 1.00 0.00 O ATOM 125 CB ARG A 11 6.289 -0.036 -9.709 1.00 0.00 C ATOM 126 CG ARG A 11 5.050 -0.626 -10.363 1.00 0.00 C ATOM 127 CD ARG A 11 5.176 -0.647 -11.878 1.00 0.00 C ATOM 128 NE ARG A 11 3.990 -1.209 -12.518 1.00 0.00 N ATOM 129 CZ ARG A 11 3.693 -2.507 -12.519 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.492 -3.378 -11.916 1.00 0.00 N ATOM 131 NH2 ARG A 11 2.594 -2.934 -13.125 1.00 0.00 N ATOM 0 H ARG A 11 5.623 1.182 -7.587 1.00 0.00 H new ATOM 0 HA ARG A 11 6.215 -1.600 -8.239 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.188 1.049 -9.671 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.157 -0.253 -10.332 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.891 -1.640 -9.996 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.174 -0.043 -10.078 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.338 0.367 -12.242 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.052 -1.231 -12.161 1.00 0.00 H new ATOM 0 HE ARG A 11 3.352 -0.570 -12.992 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.339 -3.054 -11.448 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.259 -4.371 -11.920 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.977 -2.268 -13.590 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.366 -3.928 -13.126 1.00 0.00 H new ATOM 145 N GLN A 12 8.684 0.583 -8.357 1.00 0.00 N ATOM 146 CA GLN A 12 10.112 0.751 -8.110 1.00 0.00 C ATOM 147 C GLN A 12 10.481 2.229 -7.995 1.00 0.00 C ATOM 148 O GLN A 12 11.639 2.602 -8.180 1.00 0.00 O ATOM 149 CB GLN A 12 10.924 0.098 -9.230 1.00 0.00 C ATOM 150 CG GLN A 12 11.180 -1.384 -9.010 1.00 0.00 C ATOM 151 CD GLN A 12 12.047 -1.652 -7.795 1.00 0.00 C ATOM 152 OE1 GLN A 12 11.587 -1.558 -6.657 1.00 0.00 O ATOM 153 NE2 GLN A 12 13.309 -1.988 -8.032 1.00 0.00 N ATOM 0 H GLN A 12 8.242 1.369 -8.834 1.00 0.00 H new ATOM 0 HA GLN A 12 10.348 0.264 -7.164 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.397 0.231 -10.175 1.00 0.00 H new ATOM 0 HB3 GLN A 12 11.880 0.614 -9.323 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.227 -1.900 -8.893 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.662 -1.801 -9.894 1.00 0.00 H new ATOM 0 HE21 GLN A 12 13.648 -2.054 -8.992 1.00 0.00 H new ATOM 0 HE22 GLN A 12 13.940 -2.180 -7.254 1.00 0.00 H new ATOM 162 N CYS A 13 9.491 3.065 -7.687 1.00 0.00 N ATOM 163 CA CYS A 13 9.715 4.501 -7.546 1.00 0.00 C ATOM 164 C CYS A 13 8.410 5.226 -7.227 1.00 0.00 C ATOM 165 O CYS A 13 8.393 6.178 -6.447 1.00 0.00 O ATOM 166 CB CYS A 13 10.328 5.078 -8.825 1.00 0.00 C ATOM 167 SG CYS A 13 10.647 6.871 -8.754 1.00 0.00 S ATOM 0 H CYS A 13 8.527 2.772 -7.531 1.00 0.00 H new ATOM 0 HA CYS A 13 10.410 4.652 -6.720 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.265 4.561 -9.031 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.659 4.872 -9.661 1.00 0.00 H new ATOM 172 N LYS A 14 7.320 4.770 -7.836 1.00 0.00 N ATOM 173 CA LYS A 14 6.012 5.378 -7.617 1.00 0.00 C ATOM 174 C LYS A 14 5.027 4.363 -7.047 1.00 0.00 C ATOM 175 O LYS A 14 5.143 3.163 -7.296 1.00 0.00 O ATOM 176 CB LYS A 14 5.468 5.952 -8.927 1.00 0.00 C ATOM 177 CG LYS A 14 6.445 6.874 -9.639 1.00 0.00 C ATOM 178 CD LYS A 14 6.236 6.851 -11.144 1.00 0.00 C ATOM 179 CE LYS A 14 7.233 5.933 -11.831 1.00 0.00 C ATOM 180 NZ LYS A 14 6.699 5.389 -13.110 1.00 0.00 N ATOM 0 H LYS A 14 7.316 3.983 -8.484 1.00 0.00 H new ATOM 0 HA LYS A 14 6.132 6.186 -6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.206 5.130 -9.593 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.549 6.500 -8.720 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.322 7.892 -9.269 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.466 6.572 -9.408 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.222 6.520 -11.366 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.336 7.861 -11.542 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.155 6.480 -12.026 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.487 5.109 -11.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.410 4.768 -13.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.833 4.845 -12.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.481 6.174 -13.757 1.00 0.00 H new ATOM 194 N LEU A 15 4.059 4.853 -6.280 1.00 0.00 N ATOM 195 CA LEU A 15 3.054 3.989 -5.672 1.00 0.00 C ATOM 196 C LEU A 15 1.902 3.729 -6.638 1.00 0.00 C ATOM 197 O LEU A 15 1.654 4.516 -7.551 1.00 0.00 O ATOM 198 CB LEU A 15 2.521 4.619 -4.384 1.00 0.00 C ATOM 199 CG LEU A 15 1.812 3.651 -3.435 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.100 4.015 -1.987 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.314 3.650 -3.698 1.00 0.00 C ATOM 0 H LEU A 15 3.949 5.844 -6.065 1.00 0.00 H new ATOM 0 HA LEU A 15 3.527 3.036 -5.434 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.353 5.081 -3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.828 5.418 -4.648 1.00 0.00 H new ATOM 0 HG LEU A 15 2.195 2.647 -3.618 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.587 3.315 -1.327 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.174 3.964 -1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.746 5.027 -1.789 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.175 2.956 -3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.083 4.653 -3.543 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.125 3.340 -4.726 1.00 0.00 H new ATOM 213 N LYS A 16 1.203 2.618 -6.429 1.00 0.00 N ATOM 214 CA LYS A 16 0.077 2.252 -7.279 1.00 0.00 C ATOM 215 C LYS A 16 -1.127 3.151 -7.004 1.00 0.00 C ATOM 216 O LYS A 16 -1.191 3.819 -5.972 1.00 0.00 O ATOM 217 CB LYS A 16 -0.301 0.786 -7.053 1.00 0.00 C ATOM 218 CG LYS A 16 0.321 -0.165 -8.063 1.00 0.00 C ATOM 219 CD LYS A 16 0.679 -1.498 -7.426 1.00 0.00 C ATOM 220 CE LYS A 16 1.610 -2.307 -8.314 1.00 0.00 C ATOM 221 NZ LYS A 16 1.844 -3.674 -7.773 1.00 0.00 N ATOM 0 H LYS A 16 1.397 1.956 -5.678 1.00 0.00 H new ATOM 0 HA LYS A 16 0.377 2.387 -8.318 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.007 0.490 -6.050 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.386 0.688 -7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.374 -0.329 -8.886 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.216 0.289 -8.488 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.154 -1.325 -6.460 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.231 -2.068 -7.236 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.184 -2.381 -9.315 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.563 -1.787 -8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.484 -4.194 -8.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.274 -3.605 -6.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.938 -4.180 -7.705 1.00 0.00 H new ATOM 235 N PRO A 17 -2.102 3.179 -7.929 1.00 0.00 N ATOM 236 CA PRO A 17 -3.307 4.002 -7.779 1.00 0.00 C ATOM 237 C PRO A 17 -4.002 3.773 -6.441 1.00 0.00 C ATOM 238 O PRO A 17 -4.043 2.651 -5.936 1.00 0.00 O ATOM 239 CB PRO A 17 -4.200 3.539 -8.932 1.00 0.00 C ATOM 240 CG PRO A 17 -3.256 3.011 -9.955 1.00 0.00 C ATOM 241 CD PRO A 17 -2.108 2.413 -9.189 1.00 0.00 C ATOM 0 HA PRO A 17 -3.078 5.067 -7.802 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.901 2.770 -8.606 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.793 4.363 -9.329 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.739 2.262 -10.582 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.912 3.806 -10.616 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.255 1.348 -9.011 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.167 2.519 -9.728 1.00 0.00 H new ATOM 249 N ALA A 18 -4.548 4.843 -5.872 1.00 0.00 N ATOM 250 CA ALA A 18 -5.242 4.759 -4.592 1.00 0.00 C ATOM 251 C ALA A 18 -6.357 3.720 -4.636 1.00 0.00 C ATOM 252 O ALA A 18 -7.202 3.739 -5.532 1.00 0.00 O ATOM 253 CB ALA A 18 -5.803 6.120 -4.206 1.00 0.00 C ATOM 0 H ALA A 18 -4.523 5.779 -6.277 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.520 4.446 -3.837 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.318 6.043 -3.249 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.988 6.839 -4.122 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.505 6.454 -4.970 1.00 0.00 H new ATOM 259 N GLY A 19 -6.352 2.812 -3.665 1.00 0.00 N ATOM 260 CA GLY A 19 -7.366 1.775 -3.613 1.00 0.00 C ATOM 261 C GLY A 19 -6.775 0.381 -3.692 1.00 0.00 C ATOM 262 O GLY A 19 -7.376 -0.583 -3.217 1.00 0.00 O ATOM 0 H GLY A 19 -5.664 2.776 -2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.935 1.873 -2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.068 1.916 -4.435 1.00 0.00 H new ATOM 266 N THR A 20 -5.594 0.273 -4.293 1.00 0.00 N ATOM 267 CA THR A 20 -4.920 -1.013 -4.433 1.00 0.00 C ATOM 268 C THR A 20 -4.678 -1.653 -3.070 1.00 0.00 C ATOM 269 O THR A 20 -4.595 -0.962 -2.054 1.00 0.00 O ATOM 270 CB THR A 20 -3.591 -0.837 -5.170 1.00 0.00 C ATOM 271 OG1 THR A 20 -3.690 0.184 -6.146 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.123 -2.095 -5.868 1.00 0.00 C ATOM 0 H THR A 20 -5.084 1.061 -4.691 1.00 0.00 H new ATOM 0 HA THR A 20 -5.566 -1.672 -5.013 1.00 0.00 H new ATOM 0 HB THR A 20 -2.866 -0.577 -4.399 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.528 1.055 -5.726 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.176 -1.901 -6.371 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.988 -2.890 -5.134 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.867 -2.402 -6.603 1.00 0.00 H new ATOM 280 N THR A 21 -4.566 -2.978 -3.055 1.00 0.00 N ATOM 281 CA THR A 21 -4.334 -3.711 -1.816 1.00 0.00 C ATOM 282 C THR A 21 -2.840 -3.861 -1.545 1.00 0.00 C ATOM 283 O THR A 21 -2.100 -4.396 -2.369 1.00 0.00 O ATOM 284 CB THR A 21 -4.992 -5.090 -1.884 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.934 -5.609 -3.201 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.444 -5.081 -1.458 1.00 0.00 C ATOM 0 H THR A 21 -4.632 -3.565 -3.886 1.00 0.00 H new ATOM 0 HA THR A 21 -4.779 -3.144 -0.998 1.00 0.00 H new ATOM 0 HB THR A 21 -4.430 -5.713 -1.189 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.358 -6.492 -3.224 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.850 -6.090 -1.530 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.519 -4.732 -0.428 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.010 -4.415 -2.109 1.00 0.00 H new ATOM 294 N CYS A 22 -2.405 -3.384 -0.383 1.00 0.00 N ATOM 295 CA CYS A 22 -1.000 -3.465 -0.002 1.00 0.00 C ATOM 296 C CYS A 22 -0.536 -4.917 0.062 1.00 0.00 C ATOM 297 O CYS A 22 0.548 -5.254 -0.414 1.00 0.00 O ATOM 298 CB CYS A 22 -0.776 -2.787 1.351 1.00 0.00 C ATOM 299 SG CYS A 22 -0.359 -1.017 1.236 1.00 0.00 S ATOM 0 H CYS A 22 -3.005 -2.938 0.311 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.414 -2.948 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.677 -2.899 1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.026 -3.305 1.876 1.00 0.00 H new ATOM 304 N TRP A 23 -1.364 -5.772 0.652 1.00 0.00 N ATOM 305 CA TRP A 23 -1.040 -7.188 0.778 1.00 0.00 C ATOM 306 C TRP A 23 -2.301 -8.018 0.992 1.00 0.00 C ATOM 307 O TRP A 23 -2.620 -8.402 2.117 1.00 0.00 O ATOM 308 CB TRP A 23 -0.067 -7.408 1.938 1.00 0.00 C ATOM 309 CG TRP A 23 0.366 -8.834 2.089 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.914 -9.631 1.125 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.286 -9.634 3.274 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.180 -10.877 1.639 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.804 -10.904 2.956 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.172 -9.399 4.574 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.875 -11.934 3.891 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.101 -10.423 5.500 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.420 -11.676 5.155 1.00 0.00 C ATOM 0 H TRP A 23 -2.265 -5.509 1.051 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.568 -7.511 -0.150 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.813 -6.783 1.788 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.537 -7.079 2.865 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.110 -9.326 0.107 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.591 -11.656 1.124 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -0.574 -8.435 4.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.275 -12.902 3.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.453 -10.254 6.507 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.464 -12.455 5.902 1.00 0.00 H new ATOM 328 N ARG A 24 -3.015 -8.292 -0.095 1.00 0.00 N ATOM 329 CA ARG A 24 -4.242 -9.077 -0.026 1.00 0.00 C ATOM 330 C ARG A 24 -3.965 -10.473 0.521 1.00 0.00 C ATOM 331 O ARG A 24 -2.994 -11.122 0.131 1.00 0.00 O ATOM 332 CB ARG A 24 -4.886 -9.177 -1.410 1.00 0.00 C ATOM 333 CG ARG A 24 -4.007 -9.863 -2.442 1.00 0.00 C ATOM 334 CD ARG A 24 -4.718 -9.996 -3.779 1.00 0.00 C ATOM 335 NE ARG A 24 -4.634 -8.769 -4.568 1.00 0.00 N ATOM 336 CZ ARG A 24 -5.427 -8.496 -5.602 1.00 0.00 C ATOM 337 NH1 ARG A 24 -6.363 -9.360 -5.974 1.00 0.00 N ATOM 338 NH2 ARG A 24 -5.283 -7.357 -6.264 1.00 0.00 N ATOM 0 H ARG A 24 -2.765 -7.982 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.930 -8.571 0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.826 -9.722 -1.326 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.130 -8.174 -1.761 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.086 -9.294 -2.573 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.722 -10.851 -2.080 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.280 -10.820 -4.342 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.765 -10.247 -3.609 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.926 -8.081 -4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.477 -10.238 -5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.968 -9.146 -6.767 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.565 -6.690 -5.981 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.890 -7.147 -7.056 1.00 0.00 H new ATOM 352 N THR A 25 -4.824 -10.929 1.426 1.00 0.00 N ATOM 353 CA THR A 25 -4.672 -12.249 2.027 1.00 0.00 C ATOM 354 C THR A 25 -6.010 -12.768 2.544 1.00 0.00 C ATOM 355 O THR A 25 -7.051 -12.146 2.335 1.00 0.00 O ATOM 356 CB THR A 25 -3.656 -12.198 3.169 1.00 0.00 C ATOM 357 OG1 THR A 25 -4.134 -11.391 4.231 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.309 -11.652 2.748 1.00 0.00 C ATOM 0 H THR A 25 -5.633 -10.404 1.759 1.00 0.00 H new ATOM 0 HA THR A 25 -4.310 -12.932 1.258 1.00 0.00 H new ATOM 0 HB THR A 25 -3.527 -13.233 3.487 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.655 -10.645 3.866 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.636 -11.643 3.605 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.890 -12.283 1.964 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.430 -10.636 2.371 1.00 0.00 H new ATOM 366 N SER A 26 -5.973 -13.912 3.221 1.00 0.00 N ATOM 367 CA SER A 26 -7.183 -14.515 3.768 1.00 0.00 C ATOM 368 C SER A 26 -7.216 -14.383 5.288 1.00 0.00 C ATOM 369 O SER A 26 -7.133 -15.376 6.011 1.00 0.00 O ATOM 370 CB SER A 26 -7.269 -15.989 3.368 1.00 0.00 C ATOM 371 OG SER A 26 -7.120 -16.147 1.967 1.00 0.00 O ATOM 0 H SER A 26 -5.119 -14.439 3.404 1.00 0.00 H new ATOM 0 HA SER A 26 -8.042 -13.985 3.357 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.495 -16.555 3.885 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.228 -16.399 3.683 1.00 0.00 H new ATOM 0 HG SER A 26 -7.177 -17.098 1.737 1.00 0.00 H new ATOM 377 N VAL A 27 -7.337 -13.149 5.767 1.00 0.00 N ATOM 378 CA VAL A 27 -7.382 -12.887 7.200 1.00 0.00 C ATOM 379 C VAL A 27 -7.574 -11.400 7.482 1.00 0.00 C ATOM 380 O VAL A 27 -8.297 -11.021 8.403 1.00 0.00 O ATOM 381 CB VAL A 27 -6.097 -13.375 7.900 1.00 0.00 C ATOM 382 CG1 VAL A 27 -4.879 -12.641 7.361 1.00 0.00 C ATOM 383 CG2 VAL A 27 -6.210 -13.202 9.408 1.00 0.00 C ATOM 0 H VAL A 27 -7.406 -12.315 5.183 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.234 -13.439 7.598 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.973 -14.437 7.688 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.984 -13.000 7.868 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.788 -12.824 6.290 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.991 -11.571 7.537 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -5.294 -13.552 9.884 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.362 -12.148 9.643 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.056 -13.782 9.778 1.00 0.00 H new ATOM 387 N SER A 28 -6.921 -10.564 6.684 1.00 0.00 N ATOM 388 CA SER A 28 -7.018 -9.118 6.847 1.00 0.00 C ATOM 389 C SER A 28 -6.479 -8.394 5.617 1.00 0.00 C ATOM 390 O SER A 28 -5.827 -8.997 4.765 1.00 0.00 O ATOM 391 CB SER A 28 -6.252 -8.672 8.093 1.00 0.00 C ATOM 392 OG SER A 28 -6.697 -7.402 8.538 1.00 0.00 O ATOM 0 H SER A 28 -6.318 -10.862 5.917 1.00 0.00 H new ATOM 0 HA SER A 28 -8.071 -8.860 6.965 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.385 -9.406 8.888 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.185 -8.630 7.872 1.00 0.00 H new ATOM 0 HG SER A 28 -6.013 -6.998 9.112 1.00 0.00 H new ATOM 398 N SER A 29 -6.756 -7.097 5.533 1.00 0.00 N ATOM 399 CA SER A 29 -6.299 -6.289 4.409 1.00 0.00 C ATOM 400 C SER A 29 -5.749 -4.950 4.890 1.00 0.00 C ATOM 401 O SER A 29 -6.183 -4.422 5.913 1.00 0.00 O ATOM 402 CB SER A 29 -7.443 -6.059 3.420 1.00 0.00 C ATOM 403 OG SER A 29 -6.974 -6.077 2.083 1.00 0.00 O ATOM 0 H SER A 29 -7.295 -6.583 6.230 1.00 0.00 H new ATOM 0 HA SER A 29 -5.498 -6.831 3.906 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.203 -6.830 3.552 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.921 -5.102 3.628 1.00 0.00 H new ATOM 0 HG SER A 29 -7.725 -5.929 1.471 1.00 0.00 H new ATOM 409 N HIS A 30 -4.792 -4.406 4.145 1.00 0.00 N ATOM 410 CA HIS A 30 -4.184 -3.128 4.496 1.00 0.00 C ATOM 411 C HIS A 30 -4.663 -2.021 3.563 1.00 0.00 C ATOM 412 O HIS A 30 -4.783 -0.865 3.967 1.00 0.00 O ATOM 413 CB HIS A 30 -2.659 -3.234 4.440 1.00 0.00 C ATOM 414 CG HIS A 30 -2.042 -3.682 5.729 1.00 0.00 C ATOM 415 ND1 HIS A 30 -0.681 -3.685 5.951 1.00 0.00 N ATOM 416 CD2 HIS A 30 -2.609 -4.143 6.869 1.00 0.00 C ATOM 417 CE1 HIS A 30 -0.437 -4.129 7.171 1.00 0.00 C ATOM 418 NE2 HIS A 30 -1.590 -4.413 7.749 1.00 0.00 N ATOM 0 H HIS A 30 -4.421 -4.830 3.295 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.488 -2.877 5.512 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.380 -3.933 3.651 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.245 -2.263 4.167 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.665 -4.274 7.052 1.00 0.00 H new ATOM 0 HE1 HIS A 30 0.539 -4.241 7.619 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -1.705 -4.774 8.696 1.00 0.00 H new ATOM 427 N TYR A 31 -4.936 -2.384 2.314 1.00 0.00 N ATOM 428 CA TYR A 31 -5.403 -1.420 1.324 1.00 0.00 C ATOM 429 C TYR A 31 -4.373 -0.316 1.112 1.00 0.00 C ATOM 430 O TYR A 31 -3.377 -0.236 1.831 1.00 0.00 O ATOM 431 CB TYR A 31 -6.737 -0.813 1.761 1.00 0.00 C ATOM 432 CG TYR A 31 -7.908 -1.759 1.625 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.236 -2.316 0.395 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.686 -2.096 2.725 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.306 -3.181 0.266 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.757 -2.960 2.605 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.063 -3.500 1.373 1.00 0.00 C ATOM 438 OH TYR A 31 -11.129 -4.361 1.249 1.00 0.00 O ATOM 0 H TYR A 31 -4.842 -3.337 1.964 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.544 -1.946 0.380 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.658 -0.494 2.800 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.932 0.080 1.167 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.645 -2.069 -0.475 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.449 -1.675 3.691 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.548 -3.605 -0.697 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.352 -3.211 3.471 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.556 -4.481 2.123 1.00 0.00 H new ATOM 448 N CYS A 32 -4.620 0.534 0.120 1.00 0.00 N ATOM 449 CA CYS A 32 -3.714 1.635 -0.187 1.00 0.00 C ATOM 450 C CYS A 32 -4.456 2.968 -0.183 1.00 0.00 C ATOM 451 O CYS A 32 -5.682 3.007 -0.287 1.00 0.00 O ATOM 452 CB CYS A 32 -3.050 1.412 -1.546 1.00 0.00 C ATOM 453 SG CYS A 32 -1.877 0.017 -1.581 1.00 0.00 S ATOM 0 H CYS A 32 -5.440 0.481 -0.485 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.945 1.666 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.825 1.240 -2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.524 2.322 -1.835 1.00 0.00 H new ATOM 458 N THR A 33 -3.704 4.057 -0.061 1.00 0.00 N ATOM 459 CA THR A 33 -4.290 5.393 -0.044 1.00 0.00 C ATOM 460 C THR A 33 -3.820 6.209 -1.243 1.00 0.00 C ATOM 461 O THR A 33 -4.593 6.960 -1.837 1.00 0.00 O ATOM 462 CB THR A 33 -3.926 6.115 1.254 1.00 0.00 C ATOM 463 OG1 THR A 33 -4.275 7.486 1.180 1.00 0.00 O ATOM 464 CG2 THR A 33 -2.452 6.034 1.591 1.00 0.00 C ATOM 0 H THR A 33 -2.688 4.041 0.028 1.00 0.00 H new ATOM 0 HA THR A 33 -5.373 5.288 -0.102 1.00 0.00 H new ATOM 0 HB THR A 33 -4.489 5.606 2.036 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.186 7.895 2.066 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.262 6.566 2.523 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.161 4.990 1.704 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.870 6.488 0.789 1.00 0.00 H new ATOM 472 N GLY A 34 -2.547 6.057 -1.594 1.00 0.00 N ATOM 473 CA GLY A 34 -1.996 6.786 -2.721 1.00 0.00 C ATOM 474 C GLY A 34 -1.190 7.996 -2.292 1.00 0.00 C ATOM 475 O GLY A 34 -1.151 9.006 -2.995 1.00 0.00 O ATOM 0 H GLY A 34 -1.887 5.442 -1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.362 6.120 -3.305 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.808 7.107 -3.374 1.00 0.00 H new ATOM 479 N ARG A 35 -0.546 7.895 -1.133 1.00 0.00 N ATOM 480 CA ARG A 35 0.263 8.991 -0.610 1.00 0.00 C ATOM 481 C ARG A 35 1.693 8.533 -0.345 1.00 0.00 C ATOM 482 O ARG A 35 2.651 9.236 -0.665 1.00 0.00 O ATOM 483 CB ARG A 35 -0.356 9.540 0.677 1.00 0.00 C ATOM 484 CG ARG A 35 -1.373 10.644 0.439 1.00 0.00 C ATOM 485 CD ARG A 35 -2.490 10.603 1.470 1.00 0.00 C ATOM 486 NE ARG A 35 -3.549 11.564 1.168 1.00 0.00 N ATOM 487 CZ ARG A 35 -4.442 11.401 0.194 1.00 0.00 C ATOM 488 NH1 ARG A 35 -4.408 10.319 -0.574 1.00 0.00 N ATOM 489 NH2 ARG A 35 -5.372 12.323 -0.013 1.00 0.00 N ATOM 0 H ARG A 35 -0.569 7.066 -0.539 1.00 0.00 H new ATOM 0 HA ARG A 35 0.287 9.782 -1.360 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.837 8.724 1.216 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.438 9.921 1.319 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.876 11.613 0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.795 10.542 -0.561 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.912 9.599 1.508 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.080 10.814 2.458 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.607 12.409 1.737 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.695 9.606 -0.420 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.095 10.200 -1.318 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.403 13.157 0.574 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.056 12.199 -0.759 1.00 0.00 H new ATOM 503 N SER A 36 1.826 7.351 0.242 1.00 0.00 N ATOM 504 CA SER A 36 3.137 6.793 0.553 1.00 0.00 C ATOM 505 C SER A 36 3.095 5.269 0.537 1.00 0.00 C ATOM 506 O SER A 36 2.035 4.666 0.705 1.00 0.00 O ATOM 507 CB SER A 36 3.615 7.288 1.919 1.00 0.00 C ATOM 508 OG SER A 36 5.016 7.500 1.924 1.00 0.00 O ATOM 0 H SER A 36 1.041 6.759 0.513 1.00 0.00 H new ATOM 0 HA SER A 36 3.838 7.128 -0.211 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.103 8.216 2.172 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.352 6.559 2.686 1.00 0.00 H new ATOM 0 HG SER A 36 5.410 7.064 2.709 1.00 0.00 H new ATOM 514 N CYS A 37 4.254 4.651 0.333 1.00 0.00 N ATOM 515 CA CYS A 37 4.347 3.196 0.296 1.00 0.00 C ATOM 516 C CYS A 37 4.155 2.602 1.688 1.00 0.00 C ATOM 517 O CYS A 37 3.731 1.456 1.830 1.00 0.00 O ATOM 518 CB CYS A 37 5.699 2.765 -0.278 1.00 0.00 C ATOM 519 SG CYS A 37 5.583 1.483 -1.567 1.00 0.00 S ATOM 0 H CYS A 37 5.141 5.134 0.191 1.00 0.00 H new ATOM 0 HA CYS A 37 3.552 2.822 -0.349 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.201 3.639 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.325 2.394 0.534 1.00 0.00 H new ATOM 524 N GLU A 38 4.469 3.390 2.712 1.00 0.00 N ATOM 525 CA GLU A 38 4.329 2.941 4.092 1.00 0.00 C ATOM 526 C GLU A 38 2.879 2.580 4.400 1.00 0.00 C ATOM 527 O GLU A 38 2.113 3.410 4.889 1.00 0.00 O ATOM 528 CB GLU A 38 4.812 4.026 5.055 1.00 0.00 C ATOM 529 CG GLU A 38 6.321 4.215 5.052 1.00 0.00 C ATOM 530 CD GLU A 38 6.796 5.086 3.905 1.00 0.00 C ATOM 531 OE1 GLU A 38 7.005 6.297 4.127 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.960 4.556 2.786 1.00 0.00 O ATOM 0 H GLU A 38 4.822 4.342 2.612 1.00 0.00 H new ATOM 0 HA GLU A 38 4.943 2.050 4.223 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.335 4.971 4.793 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.488 3.774 6.065 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.629 4.664 5.996 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.806 3.241 4.989 1.00 0.00 H new ATOM 539 N CYS A 39 2.510 1.336 4.111 1.00 0.00 N ATOM 540 CA CYS A 39 1.152 0.865 4.356 1.00 0.00 C ATOM 541 C CYS A 39 0.787 0.997 5.833 1.00 0.00 C ATOM 542 O CYS A 39 1.645 0.872 6.707 1.00 0.00 O ATOM 543 CB CYS A 39 1.007 -0.592 3.912 1.00 0.00 C ATOM 544 SG CYS A 39 1.441 -0.883 2.166 1.00 0.00 S ATOM 0 H CYS A 39 3.133 0.636 3.707 1.00 0.00 H new ATOM 0 HA CYS A 39 0.469 1.485 3.775 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.640 -1.217 4.542 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.022 -0.911 4.078 1.00 0.00 H new ATOM 549 N PRO A 40 -0.499 1.254 6.133 1.00 0.00 N ATOM 550 CA PRO A 40 -0.973 1.403 7.512 1.00 0.00 C ATOM 551 C PRO A 40 -0.989 0.078 8.266 1.00 0.00 C ATOM 552 O PRO A 40 -0.677 -0.972 7.703 1.00 0.00 O ATOM 553 CB PRO A 40 -2.396 1.938 7.341 1.00 0.00 C ATOM 554 CG PRO A 40 -2.827 1.442 6.005 1.00 0.00 C ATOM 555 CD PRO A 40 -1.589 1.418 5.152 1.00 0.00 C ATOM 0 HA PRO A 40 -0.325 2.055 8.098 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.054 1.574 8.130 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.418 3.027 7.385 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.267 0.448 6.081 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.586 2.094 5.573 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.611 0.597 4.435 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.478 2.339 4.579 1.00 0.00 H new ATOM 563 N SER A 41 -1.353 0.134 9.543 1.00 0.00 N ATOM 564 CA SER A 41 -1.411 -1.062 10.375 1.00 0.00 C ATOM 565 C SER A 41 -2.697 -1.092 11.194 1.00 0.00 C ATOM 566 O SER A 41 -2.723 -1.615 12.308 1.00 0.00 O ATOM 567 CB SER A 41 -0.198 -1.119 11.305 1.00 0.00 C ATOM 568 OG SER A 41 0.202 0.181 11.705 1.00 0.00 O ATOM 0 H SER A 41 -1.612 0.995 10.024 1.00 0.00 H new ATOM 0 HA SER A 41 -1.399 -1.933 9.720 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.439 -1.715 12.185 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.629 -1.617 10.799 1.00 0.00 H new ATOM 0 HG SER A 41 0.978 0.116 12.300 1.00 0.00 H new ATOM 574 N TYR A 42 -3.762 -0.528 10.635 1.00 0.00 N ATOM 575 CA TYR A 42 -5.052 -0.490 11.313 1.00 0.00 C ATOM 576 C TYR A 42 -6.185 -0.832 10.349 1.00 0.00 C ATOM 577 O TYR A 42 -6.781 0.056 9.739 1.00 0.00 O ATOM 578 CB TYR A 42 -5.288 0.892 11.926 1.00 0.00 C ATOM 579 CG TYR A 42 -6.294 0.890 13.056 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.930 1.287 14.336 1.00 0.00 C ATOM 581 CD2 TYR A 42 -7.608 0.492 12.841 1.00 0.00 C ATOM 582 CE1 TYR A 42 -6.846 1.287 15.371 1.00 0.00 C ATOM 583 CE2 TYR A 42 -8.530 0.489 13.870 1.00 0.00 C ATOM 584 CZ TYR A 42 -8.144 0.888 15.133 1.00 0.00 C ATOM 585 OH TYR A 42 -9.059 0.887 16.160 1.00 0.00 O ATOM 0 H TYR A 42 -3.757 -0.091 9.714 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.039 -1.236 12.108 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.340 1.283 12.295 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.631 1.572 11.146 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -4.914 1.601 14.526 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -7.914 0.180 11.853 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -6.547 1.598 16.361 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.547 0.176 13.687 1.00 0.00 H new ATOM 0 HH TYR A 42 -9.927 0.580 15.824 1.00 0.00 H new ATOM 595 N PRO A 43 -6.498 -2.130 10.198 1.00 0.00 N ATOM 596 CA PRO A 43 -7.566 -2.586 9.302 1.00 0.00 C ATOM 597 C PRO A 43 -8.952 -2.203 9.812 1.00 0.00 C ATOM 598 O PRO A 43 -9.396 -2.687 10.853 1.00 0.00 O ATOM 599 CB PRO A 43 -7.401 -4.107 9.294 1.00 0.00 C ATOM 600 CG PRO A 43 -6.735 -4.423 10.589 1.00 0.00 C ATOM 601 CD PRO A 43 -5.838 -3.254 10.889 1.00 0.00 C ATOM 0 HA PRO A 43 -7.490 -2.132 8.314 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.365 -4.609 9.212 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.797 -4.435 8.448 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.470 -4.565 11.381 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.161 -5.347 10.518 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.757 -3.075 11.961 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.827 -3.417 10.516 1.00 0.00 H new ATOM 609 N GLY A 44 -9.629 -1.332 9.071 1.00 0.00 N ATOM 610 CA GLY A 44 -10.957 -0.899 9.465 1.00 0.00 C ATOM 611 C GLY A 44 -11.255 0.524 9.034 1.00 0.00 C ATOM 612 O GLY A 44 -11.685 1.347 9.842 1.00 0.00 O ATOM 0 H GLY A 44 -9.282 -0.919 8.205 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.698 -1.570 9.030 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -11.054 -0.975 10.548 1.00 0.00 H new ATOM 616 N ASN A 45 -11.025 0.814 7.758 1.00 0.00 N ATOM 617 CA ASN A 45 -11.271 2.147 7.221 1.00 0.00 C ATOM 618 C ASN A 45 -12.726 2.300 6.789 1.00 0.00 C ATOM 619 O ASN A 45 -13.321 1.373 6.240 1.00 0.00 O ATOM 620 CB ASN A 45 -10.343 2.422 6.036 1.00 0.00 C ATOM 621 CG ASN A 45 -8.924 2.728 6.471 1.00 0.00 C ATOM 622 OD1 ASN A 45 -8.563 2.533 7.632 1.00 0.00 O ATOM 623 ND2 ASN A 45 -8.110 3.211 5.540 1.00 0.00 N ATOM 0 H ASN A 45 -10.669 0.144 7.077 1.00 0.00 H new ATOM 0 HA ASN A 45 -11.067 2.872 8.009 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.338 1.556 5.374 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.733 3.262 5.460 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.143 3.436 5.775 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.451 3.357 4.590 1.00 0.00 H new ATOM 630 N GLY A 46 -13.292 3.476 7.040 1.00 0.00 N ATOM 631 CA GLY A 46 -14.672 3.728 6.670 1.00 0.00 C ATOM 632 C GLY A 46 -15.442 4.448 7.760 1.00 0.00 C ATOM 633 O GLY A 46 -16.471 3.907 8.216 1.00 0.00 O ATOM 634 OXT GLY A 46 -15.015 5.553 8.157 1.00 0.00 O ATOM 0 H GLY A 46 -12.820 4.258 7.493 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.697 4.324 5.757 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -15.164 2.781 6.447 1.00 0.00 H new TER 638 GLY A 46