USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 305 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 32 CYS SG : rot 62:sc= 1.13 USER MOD Set 1.2: A 35 CYS SG : rot -39:sc= -0.156 USER MOD Set 2.1: A 21 SER OG : rot -104:sc= 1.11 USER MOD Set 2.2: A 47 CYS SG : rot 124:sc= 0.0665 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc=-0.00474 X(o=-0.0047,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 129:sc= 0.681 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.226 USER MOD Single : A 23 SER OG : rot 180:sc= -0.523 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0.743 (180deg=0.743) USER MOD Single : A 29 CYS SG : rot 34:sc= 0.112 USER MOD Single : A 30 MET CE :methyl -158:sc= -0.0431 (180deg=-0.716) USER MOD Single : A 34 SER OG : rot -69:sc= 1.22 USER MOD Single : A 40 HIS : no HD1:sc= -0.021 X(o=-0.021,f=-0.12) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0393 USER MOD Single : A 44 CYS SG : rot 86:sc= -0.113 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.743 4.084 -21.684 1.00 0.00 N ATOM 2 CA GLY A 1 -6.002 4.085 -22.931 1.00 0.00 C ATOM 3 C GLY A 1 -4.506 4.211 -22.716 1.00 0.00 C ATOM 4 O GLY A 1 -3.760 3.253 -22.923 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.760 3.996 -21.884 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.435 3.282 -21.098 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.566 4.973 -21.175 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.212 3.164 -23.475 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.347 4.910 -23.555 1.00 0.00 H new ATOM 8 N SER A 2 -4.067 5.395 -22.302 1.00 0.00 N ATOM 9 CA SER A 2 -2.649 5.643 -22.065 1.00 0.00 C ATOM 10 C SER A 2 -2.373 5.834 -20.576 1.00 0.00 C ATOM 11 O SER A 2 -1.544 5.135 -19.993 1.00 0.00 O ATOM 12 CB SER A 2 -2.189 6.878 -22.842 1.00 0.00 C ATOM 13 OG SER A 2 -2.092 6.601 -24.228 1.00 0.00 O ATOM 0 H SER A 2 -4.672 6.197 -22.124 1.00 0.00 H new ATOM 0 HA SER A 2 -2.090 4.774 -22.413 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.891 7.696 -22.680 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.221 7.209 -22.465 1.00 0.00 H new ATOM 0 HG SER A 2 -1.798 7.406 -24.703 1.00 0.00 H new ATOM 19 N SER A 3 -3.074 6.785 -19.967 1.00 0.00 N ATOM 20 CA SER A 3 -2.903 7.071 -18.548 1.00 0.00 C ATOM 21 C SER A 3 -4.244 7.037 -17.821 1.00 0.00 C ATOM 22 O SER A 3 -5.212 7.662 -18.252 1.00 0.00 O ATOM 23 CB SER A 3 -2.242 8.437 -18.357 1.00 0.00 C ATOM 24 OG SER A 3 -2.188 8.791 -16.986 1.00 0.00 O ATOM 0 H SER A 3 -3.766 7.371 -20.435 1.00 0.00 H new ATOM 0 HA SER A 3 -2.259 6.301 -18.123 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.234 8.417 -18.771 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.799 9.194 -18.910 1.00 0.00 H new ATOM 0 HG SER A 3 -1.760 9.667 -16.891 1.00 0.00 H new ATOM 30 N GLY A 4 -4.292 6.301 -16.715 1.00 0.00 N ATOM 31 CA GLY A 4 -5.518 6.197 -15.945 1.00 0.00 C ATOM 32 C GLY A 4 -5.532 4.985 -15.036 1.00 0.00 C ATOM 33 O GLY A 4 -6.341 4.075 -15.216 1.00 0.00 O ATOM 0 H GLY A 4 -3.504 5.775 -16.338 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.644 7.098 -15.345 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.368 6.146 -16.626 1.00 0.00 H new ATOM 37 N SER A 5 -4.632 4.970 -14.058 1.00 0.00 N ATOM 38 CA SER A 5 -4.540 3.857 -13.120 1.00 0.00 C ATOM 39 C SER A 5 -5.064 4.260 -11.745 1.00 0.00 C ATOM 40 O SER A 5 -5.836 3.530 -11.124 1.00 0.00 O ATOM 41 CB SER A 5 -3.092 3.377 -13.006 1.00 0.00 C ATOM 42 OG SER A 5 -2.643 2.815 -14.227 1.00 0.00 O ATOM 0 H SER A 5 -3.956 5.716 -13.894 1.00 0.00 H new ATOM 0 HA SER A 5 -5.157 3.042 -13.500 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.449 4.213 -12.729 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.013 2.636 -12.210 1.00 0.00 H new ATOM 0 HG SER A 5 -1.714 2.518 -14.128 1.00 0.00 H new ATOM 48 N SER A 6 -4.637 5.428 -11.275 1.00 0.00 N ATOM 49 CA SER A 6 -5.059 5.928 -9.972 1.00 0.00 C ATOM 50 C SER A 6 -6.470 6.505 -10.043 1.00 0.00 C ATOM 51 O SER A 6 -7.360 6.091 -9.301 1.00 0.00 O ATOM 52 CB SER A 6 -4.084 6.995 -9.471 1.00 0.00 C ATOM 53 OG SER A 6 -4.576 7.628 -8.303 1.00 0.00 O ATOM 0 H SER A 6 -3.999 6.045 -11.777 1.00 0.00 H new ATOM 0 HA SER A 6 -5.062 5.092 -9.273 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.117 6.538 -9.261 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.922 7.739 -10.251 1.00 0.00 H new ATOM 0 HG SER A 6 -3.934 8.304 -8.002 1.00 0.00 H new ATOM 59 N GLY A 7 -6.665 7.466 -10.941 1.00 0.00 N ATOM 60 CA GLY A 7 -7.969 8.086 -11.093 1.00 0.00 C ATOM 61 C GLY A 7 -8.148 9.288 -10.187 1.00 0.00 C ATOM 62 O GLY A 7 -7.178 9.809 -9.639 1.00 0.00 O ATOM 0 H GLY A 7 -5.944 7.826 -11.566 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.103 8.393 -12.130 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.745 7.352 -10.875 1.00 0.00 H new ATOM 66 N GLU A 8 -9.392 9.730 -10.032 1.00 0.00 N ATOM 67 CA GLU A 8 -9.694 10.880 -9.189 1.00 0.00 C ATOM 68 C GLU A 8 -9.594 10.512 -7.711 1.00 0.00 C ATOM 69 O GLU A 8 -10.592 10.171 -7.077 1.00 0.00 O ATOM 70 CB GLU A 8 -11.093 11.415 -9.499 1.00 0.00 C ATOM 71 CG GLU A 8 -11.295 12.865 -9.091 1.00 0.00 C ATOM 72 CD GLU A 8 -12.696 13.364 -9.386 1.00 0.00 C ATOM 73 OE1 GLU A 8 -13.117 13.291 -10.560 1.00 0.00 O ATOM 74 OE2 GLU A 8 -13.372 13.827 -8.444 1.00 0.00 O ATOM 0 H GLU A 8 -10.206 9.309 -10.479 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.961 11.657 -9.403 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.281 11.318 -10.568 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -11.831 10.796 -8.988 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.093 12.970 -8.025 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.573 13.490 -9.616 1.00 0.00 H new ATOM 81 N GLN A 9 -8.382 10.585 -7.170 1.00 0.00 N ATOM 82 CA GLN A 9 -8.151 10.258 -5.768 1.00 0.00 C ATOM 83 C GLN A 9 -9.064 9.123 -5.316 1.00 0.00 C ATOM 84 O GLN A 9 -9.692 9.201 -4.260 1.00 0.00 O ATOM 85 CB GLN A 9 -8.378 11.491 -4.891 1.00 0.00 C ATOM 86 CG GLN A 9 -7.531 11.505 -3.629 1.00 0.00 C ATOM 87 CD GLN A 9 -6.158 12.108 -3.854 1.00 0.00 C ATOM 88 OE1 GLN A 9 -5.956 13.307 -3.664 1.00 0.00 O ATOM 89 NE2 GLN A 9 -5.206 11.276 -4.261 1.00 0.00 N ATOM 0 H GLN A 9 -7.546 10.867 -7.681 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.116 9.931 -5.663 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -8.161 12.386 -5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.431 11.539 -4.612 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.049 12.070 -2.854 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.420 10.486 -3.259 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.419 10.289 -4.406 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.262 11.624 -4.429 1.00 0.00 H new ATOM 98 N ALA A 10 -9.133 8.069 -6.122 1.00 0.00 N ATOM 99 CA ALA A 10 -9.968 6.917 -5.804 1.00 0.00 C ATOM 100 C ALA A 10 -9.717 6.434 -4.380 1.00 0.00 C ATOM 101 O ALA A 10 -10.587 6.507 -3.511 1.00 0.00 O ATOM 102 CB ALA A 10 -9.716 5.792 -6.797 1.00 0.00 C ATOM 0 H ALA A 10 -8.621 7.989 -7.000 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.011 7.224 -5.877 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.346 4.938 -6.547 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.953 6.136 -7.804 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.668 5.495 -6.752 1.00 0.00 H new ATOM 108 N PRO A 11 -8.500 5.927 -4.132 1.00 0.00 N ATOM 109 CA PRO A 11 -8.107 5.421 -2.813 1.00 0.00 C ATOM 110 C PRO A 11 -7.959 6.537 -1.785 1.00 0.00 C ATOM 111 O PRO A 11 -7.583 6.293 -0.639 1.00 0.00 O ATOM 112 CB PRO A 11 -6.755 4.754 -3.078 1.00 0.00 C ATOM 113 CG PRO A 11 -6.219 5.450 -4.281 1.00 0.00 C ATOM 114 CD PRO A 11 -7.415 5.808 -5.119 1.00 0.00 C ATOM 0 HA PRO A 11 -8.855 4.748 -2.395 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.085 4.865 -2.225 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.869 3.685 -3.257 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.659 6.342 -3.999 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.535 4.805 -4.833 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.261 6.741 -5.661 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.630 5.040 -5.862 1.00 0.00 H new ATOM 122 N GLY A 12 -8.258 7.764 -2.202 1.00 0.00 N ATOM 123 CA GLY A 12 -8.152 8.899 -1.304 1.00 0.00 C ATOM 124 C GLY A 12 -8.887 8.676 0.002 1.00 0.00 C ATOM 125 O GLY A 12 -8.286 8.286 1.004 1.00 0.00 O ATOM 0 H GLY A 12 -8.572 7.992 -3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.100 9.097 -1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.552 9.786 -1.796 1.00 0.00 H new ATOM 129 N THR A 13 -10.193 8.925 -0.005 1.00 0.00 N ATOM 130 CA THR A 13 -11.011 8.752 1.189 1.00 0.00 C ATOM 131 C THR A 13 -11.124 7.280 1.569 1.00 0.00 C ATOM 132 O THR A 13 -10.778 6.888 2.683 1.00 0.00 O ATOM 133 CB THR A 13 -12.425 9.329 0.989 1.00 0.00 C ATOM 134 OG1 THR A 13 -12.347 10.732 0.712 1.00 0.00 O ATOM 135 CG2 THR A 13 -13.283 9.098 2.224 1.00 0.00 C ATOM 0 H THR A 13 -10.707 9.247 -0.825 1.00 0.00 H new ATOM 0 HA THR A 13 -10.515 9.295 1.994 1.00 0.00 H new ATOM 0 HB THR A 13 -12.886 8.817 0.144 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.250 11.091 0.584 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.277 9.514 2.059 1.00 0.00 H new ATOM 0 HG22 THR A 13 -13.364 8.028 2.416 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.823 9.586 3.083 1.00 0.00 H new ATOM 143 N ALA A 14 -11.610 6.468 0.635 1.00 0.00 N ATOM 144 CA ALA A 14 -11.766 5.038 0.872 1.00 0.00 C ATOM 145 C ALA A 14 -10.448 4.407 1.306 1.00 0.00 C ATOM 146 O ALA A 14 -9.365 4.829 0.898 1.00 0.00 O ATOM 147 CB ALA A 14 -12.297 4.351 -0.377 1.00 0.00 C ATOM 0 H ALA A 14 -11.902 6.776 -0.292 1.00 0.00 H new ATOM 0 HA ALA A 14 -12.486 4.905 1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.409 3.284 -0.186 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.265 4.775 -0.642 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -11.598 4.501 -1.200 1.00 0.00 H new ATOM 153 N PRO A 15 -10.537 3.371 2.154 1.00 0.00 N ATOM 154 CA PRO A 15 -9.361 2.659 2.661 1.00 0.00 C ATOM 155 C PRO A 15 -8.667 1.840 1.578 1.00 0.00 C ATOM 156 O PRO A 15 -8.928 2.019 0.388 1.00 0.00 O ATOM 157 CB PRO A 15 -9.940 1.740 3.739 1.00 0.00 C ATOM 158 CG PRO A 15 -11.360 1.534 3.338 1.00 0.00 C ATOM 159 CD PRO A 15 -11.795 2.814 2.681 1.00 0.00 C ATOM 0 HA PRO A 15 -8.598 3.344 3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.400 0.794 3.785 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.870 2.195 4.727 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.453 0.692 2.652 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -11.982 1.310 4.205 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.518 2.632 1.886 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -12.267 3.491 3.393 1.00 0.00 H new ATOM 167 N CYS A 16 -7.783 0.941 1.998 1.00 0.00 N ATOM 168 CA CYS A 16 -7.052 0.094 1.063 1.00 0.00 C ATOM 169 C CYS A 16 -7.792 -1.218 0.825 1.00 0.00 C ATOM 170 O CYS A 16 -8.332 -1.816 1.755 1.00 0.00 O ATOM 171 CB CYS A 16 -5.645 -0.189 1.593 1.00 0.00 C ATOM 172 SG CYS A 16 -5.600 -0.726 3.319 1.00 0.00 S ATOM 0 H CYS A 16 -7.556 0.780 2.979 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.976 0.624 0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.182 -0.957 0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.041 0.712 1.488 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.892 -1.812 3.417 1.00 0.00 H new ATOM 178 N SER A 17 -7.814 -1.660 -0.429 1.00 0.00 N ATOM 179 CA SER A 17 -8.493 -2.898 -0.791 1.00 0.00 C ATOM 180 C SER A 17 -7.698 -4.112 -0.319 1.00 0.00 C ATOM 181 O SER A 17 -6.475 -4.055 -0.191 1.00 0.00 O ATOM 182 CB SER A 17 -8.698 -2.967 -2.306 1.00 0.00 C ATOM 183 OG SER A 17 -7.480 -3.246 -2.974 1.00 0.00 O ATOM 0 H SER A 17 -7.369 -1.179 -1.211 1.00 0.00 H new ATOM 0 HA SER A 17 -9.465 -2.908 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.431 -3.739 -2.542 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.104 -2.021 -2.664 1.00 0.00 H new ATOM 0 HG SER A 17 -7.639 -3.286 -3.940 1.00 0.00 H new ATOM 189 N ARG A 18 -8.403 -5.208 -0.060 1.00 0.00 N ATOM 190 CA ARG A 18 -7.765 -6.436 0.400 1.00 0.00 C ATOM 191 C ARG A 18 -6.473 -6.699 -0.369 1.00 0.00 C ATOM 192 O ARG A 18 -6.500 -7.015 -1.558 1.00 0.00 O ATOM 193 CB ARG A 18 -8.717 -7.622 0.238 1.00 0.00 C ATOM 194 CG ARG A 18 -8.401 -8.787 1.162 1.00 0.00 C ATOM 195 CD ARG A 18 -7.390 -9.735 0.537 1.00 0.00 C ATOM 196 NE ARG A 18 -7.927 -10.410 -0.641 1.00 0.00 N ATOM 197 CZ ARG A 18 -7.205 -11.197 -1.431 1.00 0.00 C ATOM 198 NH1 ARG A 18 -5.923 -11.407 -1.170 1.00 0.00 N ATOM 199 NH2 ARG A 18 -7.766 -11.775 -2.486 1.00 0.00 N ATOM 0 H ARG A 18 -9.416 -5.271 -0.161 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.521 -6.315 1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.737 -7.287 0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.680 -7.968 -0.795 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.011 -8.408 2.107 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.318 -9.330 1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.495 -9.178 0.259 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.087 -10.479 1.274 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.911 -10.270 -0.870 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.488 -10.964 -0.361 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.371 -12.012 -1.778 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.752 -11.615 -2.691 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.211 -12.379 -3.092 1.00 0.00 H new ATOM 213 N GLY A 19 -5.343 -6.564 0.318 1.00 0.00 N ATOM 214 CA GLY A 19 -4.058 -6.789 -0.316 1.00 0.00 C ATOM 215 C GLY A 19 -3.052 -5.702 0.009 1.00 0.00 C ATOM 216 O GLY A 19 -1.875 -5.983 0.232 1.00 0.00 O ATOM 0 H GLY A 19 -5.295 -6.303 1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.662 -7.753 0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.194 -6.843 -1.396 1.00 0.00 H new ATOM 220 N SER A 20 -3.517 -4.457 0.033 1.00 0.00 N ATOM 221 CA SER A 20 -2.648 -3.323 0.327 1.00 0.00 C ATOM 222 C SER A 20 -2.791 -2.893 1.784 1.00 0.00 C ATOM 223 O SER A 20 -3.818 -3.138 2.418 1.00 0.00 O ATOM 224 CB SER A 20 -2.977 -2.149 -0.597 1.00 0.00 C ATOM 225 OG SER A 20 -2.950 -2.547 -1.957 1.00 0.00 O ATOM 0 H SER A 20 -4.490 -4.208 -0.147 1.00 0.00 H new ATOM 0 HA SER A 20 -1.617 -3.633 0.157 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.962 -1.753 -0.350 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.260 -1.344 -0.436 1.00 0.00 H new ATOM 0 HG SER A 20 -3.165 -1.779 -2.527 1.00 0.00 H new ATOM 231 N SER A 21 -1.753 -2.251 2.310 1.00 0.00 N ATOM 232 CA SER A 21 -1.759 -1.790 3.693 1.00 0.00 C ATOM 233 C SER A 21 -1.394 -0.310 3.774 1.00 0.00 C ATOM 234 O SER A 21 -0.556 0.176 3.016 1.00 0.00 O ATOM 235 CB SER A 21 -0.781 -2.614 4.532 1.00 0.00 C ATOM 236 OG SER A 21 -1.211 -2.697 5.880 1.00 0.00 O ATOM 0 H SER A 21 -0.896 -2.038 1.799 1.00 0.00 H new ATOM 0 HA SER A 21 -2.766 -1.921 4.089 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.692 -3.616 4.113 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.210 -2.162 4.490 1.00 0.00 H new ATOM 0 HG SER A 21 -0.665 -2.101 6.435 1.00 0.00 H new ATOM 242 N TRP A 22 -2.031 0.399 4.699 1.00 0.00 N ATOM 243 CA TRP A 22 -1.774 1.823 4.880 1.00 0.00 C ATOM 244 C TRP A 22 -0.366 2.059 5.414 1.00 0.00 C ATOM 245 O TRP A 22 0.087 1.365 6.324 1.00 0.00 O ATOM 246 CB TRP A 22 -2.803 2.431 5.835 1.00 0.00 C ATOM 247 CG TRP A 22 -2.611 3.900 6.059 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.348 4.521 7.247 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.670 4.933 5.069 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.239 5.877 7.054 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.432 6.155 5.727 1.00 0.00 C ATOM 252 CE3 TRP A 22 -2.899 4.943 3.690 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.418 7.373 5.053 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -2.885 6.153 3.022 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.645 7.354 3.703 1.00 0.00 C ATOM 0 H TRP A 22 -2.728 0.012 5.335 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.860 2.308 3.908 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.803 2.259 5.437 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.748 1.915 6.793 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.241 4.020 8.198 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.046 6.565 7.781 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.083 4.022 3.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.235 8.300 5.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.062 6.173 1.957 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.639 8.283 3.152 1.00 0.00 H new ATOM 266 N SER A 23 0.323 3.042 4.842 1.00 0.00 N ATOM 267 CA SER A 23 1.682 3.366 5.258 1.00 0.00 C ATOM 268 C SER A 23 1.772 4.811 5.740 1.00 0.00 C ATOM 269 O SER A 23 1.853 5.741 4.938 1.00 0.00 O ATOM 270 CB SER A 23 2.660 3.140 4.104 1.00 0.00 C ATOM 271 OG SER A 23 3.974 2.919 4.585 1.00 0.00 O ATOM 0 H SER A 23 -0.038 3.628 4.089 1.00 0.00 H new ATOM 0 HA SER A 23 1.949 2.707 6.084 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.337 2.283 3.512 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.653 4.006 3.442 1.00 0.00 H new ATOM 0 HG SER A 23 4.580 2.776 3.828 1.00 0.00 H new ATOM 277 N ALA A 24 1.758 4.991 7.057 1.00 0.00 N ATOM 278 CA ALA A 24 1.841 6.322 7.647 1.00 0.00 C ATOM 279 C ALA A 24 3.111 7.040 7.205 1.00 0.00 C ATOM 280 O ALA A 24 3.092 8.239 6.923 1.00 0.00 O ATOM 281 CB ALA A 24 1.783 6.230 9.164 1.00 0.00 C ATOM 0 H ALA A 24 1.690 4.232 7.735 1.00 0.00 H new ATOM 0 HA ALA A 24 0.988 6.903 7.297 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.846 7.231 9.592 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.844 5.765 9.465 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.617 5.628 9.524 1.00 0.00 H new ATOM 287 N ASP A 25 4.214 6.301 7.149 1.00 0.00 N ATOM 288 CA ASP A 25 5.494 6.868 6.741 1.00 0.00 C ATOM 289 C ASP A 25 5.393 7.497 5.355 1.00 0.00 C ATOM 290 O ASP A 25 5.936 8.576 5.110 1.00 0.00 O ATOM 291 CB ASP A 25 6.579 5.790 6.748 1.00 0.00 C ATOM 292 CG ASP A 25 7.954 6.355 7.046 1.00 0.00 C ATOM 293 OD1 ASP A 25 8.033 7.398 7.728 1.00 0.00 O ATOM 294 OD2 ASP A 25 8.952 5.753 6.597 1.00 0.00 O ATOM 0 H ASP A 25 4.247 5.308 7.381 1.00 0.00 H new ATOM 0 HA ASP A 25 5.762 7.647 7.455 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.331 5.034 7.493 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.597 5.290 5.780 1.00 0.00 H new ATOM 299 N LEU A 26 4.697 6.816 4.451 1.00 0.00 N ATOM 300 CA LEU A 26 4.526 7.307 3.088 1.00 0.00 C ATOM 301 C LEU A 26 3.135 7.903 2.895 1.00 0.00 C ATOM 302 O LEU A 26 2.732 8.213 1.774 1.00 0.00 O ATOM 303 CB LEU A 26 4.752 6.175 2.085 1.00 0.00 C ATOM 304 CG LEU A 26 6.048 5.381 2.250 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.071 4.193 1.300 1.00 0.00 C ATOM 306 CD2 LEU A 26 7.256 6.276 2.017 1.00 0.00 C ATOM 0 H LEU A 26 4.242 5.922 4.637 1.00 0.00 H new ATOM 0 HA LEU A 26 5.264 8.090 2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.914 5.482 2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.734 6.598 1.080 1.00 0.00 H new ATOM 0 HG LEU A 26 6.093 5.004 3.272 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.001 3.640 1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.226 3.539 1.515 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.003 4.548 0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.169 5.694 2.139 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.217 6.684 1.007 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.248 7.093 2.738 1.00 0.00 H new ATOM 318 N ASP A 27 2.408 8.064 3.995 1.00 0.00 N ATOM 319 CA ASP A 27 1.064 8.627 3.947 1.00 0.00 C ATOM 320 C ASP A 27 0.274 8.049 2.777 1.00 0.00 C ATOM 321 O ASP A 27 -0.543 8.737 2.165 1.00 0.00 O ATOM 322 CB ASP A 27 1.129 10.150 3.832 1.00 0.00 C ATOM 323 CG ASP A 27 -0.233 10.801 3.976 1.00 0.00 C ATOM 324 OD1 ASP A 27 -0.759 10.831 5.108 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.773 11.279 2.956 1.00 0.00 O ATOM 0 H ASP A 27 2.727 7.813 4.931 1.00 0.00 H new ATOM 0 HA ASP A 27 0.553 8.362 4.873 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.798 10.541 4.599 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.557 10.420 2.867 1.00 0.00 H new ATOM 330 N LYS A 28 0.524 6.781 2.469 1.00 0.00 N ATOM 331 CA LYS A 28 -0.162 6.109 1.372 1.00 0.00 C ATOM 332 C LYS A 28 -0.205 4.601 1.599 1.00 0.00 C ATOM 333 O LYS A 28 0.607 4.053 2.346 1.00 0.00 O ATOM 334 CB LYS A 28 0.532 6.417 0.044 1.00 0.00 C ATOM 335 CG LYS A 28 1.990 5.993 0.008 1.00 0.00 C ATOM 336 CD LYS A 28 2.781 6.799 -1.009 1.00 0.00 C ATOM 337 CE LYS A 28 2.710 6.174 -2.393 1.00 0.00 C ATOM 338 NZ LYS A 28 3.589 4.976 -2.506 1.00 0.00 N ATOM 0 H LYS A 28 1.198 6.197 2.965 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.186 6.482 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.004 5.915 -0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.469 7.488 -0.150 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.431 6.120 0.997 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.055 4.933 -0.236 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.394 7.817 -1.048 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.822 6.866 -0.692 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.680 5.891 -2.611 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.003 6.911 -3.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.513 4.579 -3.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.575 5.250 -2.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.293 4.262 -1.810 1.00 0.00 H new ATOM 352 N CYS A 29 -1.153 3.936 0.949 1.00 0.00 N ATOM 353 CA CYS A 29 -1.300 2.491 1.079 1.00 0.00 C ATOM 354 C CYS A 29 -0.443 1.763 0.049 1.00 0.00 C ATOM 355 O CYS A 29 -0.517 2.047 -1.146 1.00 0.00 O ATOM 356 CB CYS A 29 -2.767 2.090 0.916 1.00 0.00 C ATOM 357 SG CYS A 29 -3.522 2.661 -0.625 1.00 0.00 S ATOM 0 H CYS A 29 -1.832 4.374 0.326 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.961 2.204 2.074 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.843 1.004 0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.337 2.487 1.756 1.00 0.00 H new ATOM 0 HG CYS A 29 -2.632 2.656 -1.572 1.00 0.00 H new ATOM 363 N MET A 30 0.369 0.823 0.521 1.00 0.00 N ATOM 364 CA MET A 30 1.241 0.054 -0.360 1.00 0.00 C ATOM 365 C MET A 30 0.608 -1.288 -0.714 1.00 0.00 C ATOM 366 O MET A 30 -0.082 -1.895 0.105 1.00 0.00 O ATOM 367 CB MET A 30 2.602 -0.169 0.302 1.00 0.00 C ATOM 368 CG MET A 30 3.283 1.117 0.739 1.00 0.00 C ATOM 369 SD MET A 30 3.570 2.252 -0.632 1.00 0.00 S ATOM 370 CE MET A 30 5.270 1.865 -1.042 1.00 0.00 C ATOM 0 H MET A 30 0.442 0.575 1.508 1.00 0.00 H new ATOM 0 HA MET A 30 1.382 0.623 -1.279 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.473 -0.815 1.170 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.253 -0.697 -0.394 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.669 1.611 1.492 1.00 0.00 H new ATOM 0 HG3 MET A 30 4.235 0.877 1.212 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.717 2.706 -1.573 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.831 1.675 -0.127 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.299 0.979 -1.676 1.00 0.00 H new ATOM 380 N ASP A 31 0.848 -1.746 -1.938 1.00 0.00 N ATOM 381 CA ASP A 31 0.303 -3.017 -2.400 1.00 0.00 C ATOM 382 C ASP A 31 1.263 -4.163 -2.097 1.00 0.00 C ATOM 383 O ASP A 31 2.479 -3.971 -2.054 1.00 0.00 O ATOM 384 CB ASP A 31 0.016 -2.958 -3.901 1.00 0.00 C ATOM 385 CG ASP A 31 -0.583 -4.247 -4.427 1.00 0.00 C ATOM 386 OD1 ASP A 31 -1.809 -4.434 -4.282 1.00 0.00 O ATOM 387 OD2 ASP A 31 0.174 -5.070 -4.983 1.00 0.00 O ATOM 0 H ASP A 31 1.417 -1.256 -2.628 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.630 -3.199 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.667 -2.134 -4.105 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.941 -2.746 -4.437 1.00 0.00 H new ATOM 392 N CYS A 32 0.710 -5.352 -1.888 1.00 0.00 N ATOM 393 CA CYS A 32 1.517 -6.529 -1.587 1.00 0.00 C ATOM 394 C CYS A 32 2.686 -6.649 -2.559 1.00 0.00 C ATOM 395 O CYS A 32 3.771 -7.096 -2.189 1.00 0.00 O ATOM 396 CB CYS A 32 0.657 -7.792 -1.646 1.00 0.00 C ATOM 397 SG CYS A 32 -0.137 -8.219 -0.079 1.00 0.00 S ATOM 0 H CYS A 32 -0.294 -5.527 -1.921 1.00 0.00 H new ATOM 0 HA CYS A 32 1.916 -6.417 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.113 -7.659 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.280 -8.628 -1.965 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.942 -7.261 0.275 1.00 0.00 H new ATOM 403 N ALA A 33 2.457 -6.247 -3.805 1.00 0.00 N ATOM 404 CA ALA A 33 3.491 -6.310 -4.831 1.00 0.00 C ATOM 405 C ALA A 33 4.825 -5.799 -4.297 1.00 0.00 C ATOM 406 O ALA A 33 5.884 -6.128 -4.831 1.00 0.00 O ATOM 407 CB ALA A 33 3.069 -5.510 -6.055 1.00 0.00 C ATOM 0 H ALA A 33 1.564 -5.874 -4.128 1.00 0.00 H new ATOM 0 HA ALA A 33 3.620 -7.353 -5.119 1.00 0.00 H new ATOM 0 HB1 ALA A 33 3.850 -5.566 -6.813 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.143 -5.921 -6.457 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.911 -4.469 -5.773 1.00 0.00 H new ATOM 413 N SER A 34 4.765 -4.993 -3.242 1.00 0.00 N ATOM 414 CA SER A 34 5.969 -4.434 -2.639 1.00 0.00 C ATOM 415 C SER A 34 6.456 -5.307 -1.486 1.00 0.00 C ATOM 416 O SER A 34 7.660 -5.457 -1.272 1.00 0.00 O ATOM 417 CB SER A 34 5.702 -3.013 -2.139 1.00 0.00 C ATOM 418 OG SER A 34 4.804 -3.019 -1.042 1.00 0.00 O ATOM 0 H SER A 34 3.896 -4.713 -2.787 1.00 0.00 H new ATOM 0 HA SER A 34 6.746 -4.404 -3.402 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.641 -2.546 -1.842 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.289 -2.411 -2.948 1.00 0.00 H new ATOM 0 HG SER A 34 3.911 -3.278 -1.352 1.00 0.00 H new ATOM 424 N CYS A 35 5.513 -5.880 -0.748 1.00 0.00 N ATOM 425 CA CYS A 35 5.844 -6.739 0.384 1.00 0.00 C ATOM 426 C CYS A 35 6.456 -8.053 -0.091 1.00 0.00 C ATOM 427 O CYS A 35 7.338 -8.610 0.563 1.00 0.00 O ATOM 428 CB CYS A 35 4.595 -7.017 1.222 1.00 0.00 C ATOM 429 SG CYS A 35 3.516 -8.296 0.537 1.00 0.00 S ATOM 0 H CYS A 35 4.513 -5.766 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 35 6.578 -6.220 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.902 -7.315 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.026 -6.093 1.324 1.00 0.00 H new ATOM 0 HG CYS A 35 3.470 -8.178 -0.757 1.00 0.00 H new ATOM 435 N ARG A 36 5.981 -8.543 -1.231 1.00 0.00 N ATOM 436 CA ARG A 36 6.479 -9.793 -1.792 1.00 0.00 C ATOM 437 C ARG A 36 7.985 -9.721 -2.026 1.00 0.00 C ATOM 438 O ARG A 36 8.726 -10.629 -1.648 1.00 0.00 O ATOM 439 CB ARG A 36 5.762 -10.109 -3.106 1.00 0.00 C ATOM 440 CG ARG A 36 5.978 -9.060 -4.185 1.00 0.00 C ATOM 441 CD ARG A 36 5.216 -9.403 -5.456 1.00 0.00 C ATOM 442 NE ARG A 36 5.262 -8.317 -6.431 1.00 0.00 N ATOM 443 CZ ARG A 36 5.057 -8.489 -7.732 1.00 0.00 C ATOM 444 NH1 ARG A 36 4.794 -9.697 -8.211 1.00 0.00 N ATOM 445 NH2 ARG A 36 5.115 -7.452 -8.557 1.00 0.00 N ATOM 0 H ARG A 36 5.252 -8.093 -1.784 1.00 0.00 H new ATOM 0 HA ARG A 36 6.277 -10.590 -1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.107 -11.075 -3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.694 -10.205 -2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.655 -8.086 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.042 -8.979 -4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.637 -10.306 -5.899 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.178 -9.624 -5.208 1.00 0.00 H new ATOM 0 HE ARG A 36 5.462 -7.375 -6.095 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.749 -10.497 -7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.637 -9.826 -9.211 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.317 -6.521 -8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.957 -7.586 -9.556 1.00 0.00 H new ATOM 459 N ALA A 37 8.430 -8.637 -2.653 1.00 0.00 N ATOM 460 CA ALA A 37 9.847 -8.447 -2.936 1.00 0.00 C ATOM 461 C ALA A 37 10.553 -7.764 -1.770 1.00 0.00 C ATOM 462 O ALA A 37 11.773 -7.856 -1.630 1.00 0.00 O ATOM 463 CB ALA A 37 10.026 -7.636 -4.211 1.00 0.00 C ATOM 0 H ALA A 37 7.830 -7.877 -2.974 1.00 0.00 H new ATOM 0 HA ALA A 37 10.299 -9.429 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.089 -7.502 -4.410 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.564 -8.163 -5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.553 -6.661 -4.092 1.00 0.00 H new ATOM 469 N ARG A 38 9.779 -7.078 -0.935 1.00 0.00 N ATOM 470 CA ARG A 38 10.332 -6.378 0.218 1.00 0.00 C ATOM 471 C ARG A 38 9.508 -6.659 1.471 1.00 0.00 C ATOM 472 O ARG A 38 8.625 -5.889 1.850 1.00 0.00 O ATOM 473 CB ARG A 38 10.378 -4.872 -0.047 1.00 0.00 C ATOM 474 CG ARG A 38 10.561 -4.517 -1.513 1.00 0.00 C ATOM 475 CD ARG A 38 10.782 -3.024 -1.702 1.00 0.00 C ATOM 476 NE ARG A 38 9.627 -2.241 -1.271 1.00 0.00 N ATOM 477 CZ ARG A 38 9.580 -0.914 -1.318 1.00 0.00 C ATOM 478 NH1 ARG A 38 10.618 -0.226 -1.775 1.00 0.00 N ATOM 479 NH2 ARG A 38 8.494 -0.273 -0.908 1.00 0.00 N ATOM 0 H ARG A 38 8.768 -6.992 -1.036 1.00 0.00 H new ATOM 0 HA ARG A 38 11.346 -6.743 0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.455 -4.420 0.315 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.194 -4.435 0.528 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.411 -5.066 -1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.682 -4.830 -2.077 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.661 -2.713 -1.138 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.988 -2.818 -2.752 1.00 0.00 H new ATOM 0 HE ARG A 38 8.812 -2.740 -0.914 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.455 -0.716 -2.091 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.579 0.793 -1.810 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.694 -0.799 -0.556 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.459 0.746 -0.944 1.00 0.00 H new ATOM 493 N PRO A 39 9.800 -7.790 2.131 1.00 0.00 N ATOM 494 CA PRO A 39 9.098 -8.199 3.350 1.00 0.00 C ATOM 495 C PRO A 39 9.431 -7.304 4.539 1.00 0.00 C ATOM 496 O PRO A 39 8.850 -7.444 5.616 1.00 0.00 O ATOM 497 CB PRO A 39 9.608 -9.622 3.593 1.00 0.00 C ATOM 498 CG PRO A 39 10.942 -9.664 2.930 1.00 0.00 C ATOM 499 CD PRO A 39 10.840 -8.755 1.737 1.00 0.00 C ATOM 0 HA PRO A 39 8.016 -8.132 3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.688 -9.837 4.658 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.931 -10.363 3.168 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.726 -9.330 3.609 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.195 -10.680 2.626 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.788 -8.260 1.527 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.560 -9.303 0.837 1.00 0.00 H new ATOM 507 N HIS A 40 10.368 -6.383 4.337 1.00 0.00 N ATOM 508 CA HIS A 40 10.777 -5.464 5.393 1.00 0.00 C ATOM 509 C HIS A 40 9.902 -4.214 5.394 1.00 0.00 C ATOM 510 O HIS A 40 10.366 -3.119 5.711 1.00 0.00 O ATOM 511 CB HIS A 40 12.244 -5.073 5.217 1.00 0.00 C ATOM 512 CG HIS A 40 13.202 -6.180 5.535 1.00 0.00 C ATOM 513 ND1 HIS A 40 13.116 -6.942 6.681 1.00 0.00 N ATOM 514 CD2 HIS A 40 14.268 -6.653 4.849 1.00 0.00 C ATOM 515 CE1 HIS A 40 14.090 -7.835 6.687 1.00 0.00 C ATOM 516 NE2 HIS A 40 14.803 -7.681 5.586 1.00 0.00 N ATOM 0 H HIS A 40 10.858 -6.253 3.452 1.00 0.00 H new ATOM 0 HA HIS A 40 10.656 -5.972 6.350 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.404 -4.749 4.189 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.463 -4.219 5.858 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.631 -6.290 3.899 1.00 0.00 H new ATOM 0 HE1 HIS A 40 14.272 -8.566 7.461 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.619 -8.235 5.325 1.00 0.00 H new ATOM 524 N SER A 41 8.633 -4.386 5.036 1.00 0.00 N ATOM 525 CA SER A 41 7.694 -3.271 4.991 1.00 0.00 C ATOM 526 C SER A 41 7.066 -3.035 6.361 1.00 0.00 C ATOM 527 O SER A 41 6.708 -3.981 7.064 1.00 0.00 O ATOM 528 CB SER A 41 6.601 -3.539 3.955 1.00 0.00 C ATOM 529 OG SER A 41 6.121 -4.868 4.053 1.00 0.00 O ATOM 0 H SER A 41 8.232 -5.286 4.773 1.00 0.00 H new ATOM 0 HA SER A 41 8.244 -2.375 4.704 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.778 -2.840 4.101 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.994 -3.364 2.953 1.00 0.00 H new ATOM 0 HG SER A 41 5.422 -5.014 3.382 1.00 0.00 H new ATOM 535 N ASP A 42 6.934 -1.767 6.734 1.00 0.00 N ATOM 536 CA ASP A 42 6.348 -1.404 8.019 1.00 0.00 C ATOM 537 C ASP A 42 4.836 -1.236 7.899 1.00 0.00 C ATOM 538 O ASP A 42 4.104 -1.390 8.877 1.00 0.00 O ATOM 539 CB ASP A 42 6.977 -0.113 8.545 1.00 0.00 C ATOM 540 CG ASP A 42 6.268 1.126 8.036 1.00 0.00 C ATOM 541 OD1 ASP A 42 6.288 1.359 6.809 1.00 0.00 O ATOM 542 OD2 ASP A 42 5.693 1.862 8.864 1.00 0.00 O ATOM 0 H ASP A 42 7.225 -0.973 6.164 1.00 0.00 H new ATOM 0 HA ASP A 42 6.551 -2.211 8.723 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.954 -0.119 9.635 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.025 -0.076 8.248 1.00 0.00 H new ATOM 547 N PHE A 43 4.376 -0.916 6.694 1.00 0.00 N ATOM 548 CA PHE A 43 2.952 -0.724 6.446 1.00 0.00 C ATOM 549 C PHE A 43 2.201 -2.050 6.533 1.00 0.00 C ATOM 550 O PHE A 43 0.995 -2.077 6.783 1.00 0.00 O ATOM 551 CB PHE A 43 2.733 -0.090 5.071 1.00 0.00 C ATOM 552 CG PHE A 43 3.621 -0.657 4.001 1.00 0.00 C ATOM 553 CD1 PHE A 43 4.885 -0.133 3.782 1.00 0.00 C ATOM 554 CD2 PHE A 43 3.193 -1.715 3.215 1.00 0.00 C ATOM 555 CE1 PHE A 43 5.704 -0.653 2.797 1.00 0.00 C ATOM 556 CE2 PHE A 43 4.008 -2.239 2.229 1.00 0.00 C ATOM 557 CZ PHE A 43 5.265 -1.708 2.021 1.00 0.00 C ATOM 0 H PHE A 43 4.969 -0.784 5.874 1.00 0.00 H new ATOM 0 HA PHE A 43 2.562 -0.055 7.213 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.692 -0.227 4.778 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.905 0.984 5.143 1.00 0.00 H new ATOM 0 HD1 PHE A 43 5.234 0.690 4.387 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.211 -2.135 3.375 1.00 0.00 H new ATOM 0 HE1 PHE A 43 6.686 -0.235 2.634 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.662 -3.063 1.622 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.904 -2.117 1.253 1.00 0.00 H new ATOM 567 N CYS A 44 2.922 -3.146 6.324 1.00 0.00 N ATOM 568 CA CYS A 44 2.325 -4.475 6.377 1.00 0.00 C ATOM 569 C CYS A 44 2.716 -5.196 7.663 1.00 0.00 C ATOM 570 O CYS A 44 2.007 -6.091 8.126 1.00 0.00 O ATOM 571 CB CYS A 44 2.758 -5.300 5.164 1.00 0.00 C ATOM 572 SG CYS A 44 1.691 -5.103 3.718 1.00 0.00 S ATOM 0 H CYS A 44 3.921 -3.140 6.116 1.00 0.00 H new ATOM 0 HA CYS A 44 1.241 -4.360 6.361 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.776 -5.020 4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.781 -6.353 5.444 1.00 0.00 H new ATOM 0 HG CYS A 44 2.075 -4.066 3.034 1.00 0.00 H new ATOM 578 N LEU A 45 3.847 -4.801 8.236 1.00 0.00 N ATOM 579 CA LEU A 45 4.334 -5.411 9.469 1.00 0.00 C ATOM 580 C LEU A 45 3.649 -4.798 10.686 1.00 0.00 C ATOM 581 O LEU A 45 3.100 -5.511 11.526 1.00 0.00 O ATOM 582 CB LEU A 45 5.850 -5.239 9.582 1.00 0.00 C ATOM 583 CG LEU A 45 6.521 -5.959 10.752 1.00 0.00 C ATOM 584 CD1 LEU A 45 6.742 -7.426 10.420 1.00 0.00 C ATOM 585 CD2 LEU A 45 7.839 -5.286 11.107 1.00 0.00 C ATOM 0 H LEU A 45 4.444 -4.061 7.867 1.00 0.00 H new ATOM 0 HA LEU A 45 4.097 -6.474 9.438 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.305 -5.590 8.656 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.070 -4.174 9.662 1.00 0.00 H new ATOM 0 HG LEU A 45 5.861 -5.899 11.617 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.221 -7.922 11.264 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.783 -7.901 10.216 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.382 -7.508 9.541 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.303 -5.812 11.942 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.506 -5.314 10.245 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.654 -4.249 11.389 1.00 0.00 H new ATOM 597 N GLY A 46 3.682 -3.472 10.774 1.00 0.00 N ATOM 598 CA GLY A 46 3.059 -2.786 11.890 1.00 0.00 C ATOM 599 C GLY A 46 1.549 -2.913 11.879 1.00 0.00 C ATOM 600 O GLY A 46 0.902 -2.800 12.921 1.00 0.00 O ATOM 0 H GLY A 46 4.130 -2.860 10.091 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.448 -3.191 12.824 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.332 -1.731 11.862 1.00 0.00 H new ATOM 604 N CYS A 47 0.985 -3.147 10.699 1.00 0.00 N ATOM 605 CA CYS A 47 -0.459 -3.287 10.556 1.00 0.00 C ATOM 606 C CYS A 47 -0.906 -4.703 10.907 1.00 0.00 C ATOM 607 O CYS A 47 -1.905 -4.896 11.598 1.00 0.00 O ATOM 608 CB CYS A 47 -0.887 -2.943 9.129 1.00 0.00 C ATOM 609 SG CYS A 47 -1.287 -1.198 8.878 1.00 0.00 S ATOM 0 H CYS A 47 1.506 -3.244 9.828 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.936 -2.593 11.248 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.087 -3.223 8.444 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.757 -3.545 8.867 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.556 -0.719 7.915 1.00 0.00 H new ATOM 615 N ALA A 48 -0.159 -5.690 10.423 1.00 0.00 N ATOM 616 CA ALA A 48 -0.477 -7.088 10.686 1.00 0.00 C ATOM 617 C ALA A 48 0.048 -7.524 12.050 1.00 0.00 C ATOM 618 O ALA A 48 1.085 -7.046 12.508 1.00 0.00 O ATOM 619 CB ALA A 48 0.096 -7.975 9.590 1.00 0.00 C ATOM 0 H ALA A 48 0.670 -5.547 9.847 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.562 -7.192 10.693 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.149 -9.016 9.799 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.331 -7.688 8.629 1.00 0.00 H new ATOM 0 HB3 ALA A 48 1.179 -7.857 9.556 1.00 0.00 H new ATOM 625 N ALA A 49 -0.676 -8.434 12.694 1.00 0.00 N ATOM 626 CA ALA A 49 -0.282 -8.935 14.005 1.00 0.00 C ATOM 627 C ALA A 49 1.208 -9.254 14.045 1.00 0.00 C ATOM 628 O ALA A 49 1.923 -8.812 14.945 1.00 0.00 O ATOM 629 CB ALA A 49 -1.098 -10.167 14.365 1.00 0.00 C ATOM 0 H ALA A 49 -1.538 -8.839 12.329 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.479 -8.155 14.740 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.794 -10.531 15.346 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.157 -9.909 14.386 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.929 -10.945 13.621 1.00 0.00 H new ATOM 635 N ALA A 50 1.671 -10.024 13.066 1.00 0.00 N ATOM 636 CA ALA A 50 3.076 -10.401 12.990 1.00 0.00 C ATOM 637 C ALA A 50 3.811 -9.572 11.942 1.00 0.00 C ATOM 638 O ALA A 50 5.018 -9.726 11.749 1.00 0.00 O ATOM 639 CB ALA A 50 3.209 -11.885 12.678 1.00 0.00 C ATOM 0 H ALA A 50 1.093 -10.399 12.314 1.00 0.00 H new ATOM 0 HA ALA A 50 3.532 -10.202 13.960 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.264 -12.152 12.624 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.727 -12.467 13.464 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.731 -12.100 11.722 1.00 0.00 H new TER 645 ALA A 50