USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 446 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 13 MET CE :methyl -147:sc= 0 (180deg=-0.347) USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 135:sc= 0.128 USER MOD Single : A 15 GLN : amide:sc= -3.29! C(o=-3.3!,f=-7.9!) USER MOD Single : A 16 TYR OH : rot -145:sc= 0.126 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.656 F(o=-3.1,f=-0.66) USER MOD Single : A 35 MET CE :methyl -163:sc= -0.906 (180deg=-1.32) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 37 GLN : amide:sc= -1.01 K(o=-1,f=-1.7) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.125 USER MOD Single : A 50 THR OG1 : rot -170:sc= -1.66 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0345 USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -9.860 -5.386 5.878 1.00 0.00 N ATOM 60 CA GLY A 7 -8.701 -5.068 5.065 1.00 0.00 C ATOM 61 C GLY A 7 -7.723 -6.223 4.973 1.00 0.00 C ATOM 62 O GLY A 7 -7.477 -6.919 5.959 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.029 -4.793 4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.194 -4.199 5.485 1.00 0.00 H new ATOM 66 N THR A 8 -7.163 -6.429 3.785 1.00 0.00 N ATOM 67 CA THR A 8 -6.209 -7.509 3.567 1.00 0.00 C ATOM 68 C THR A 8 -4.794 -7.074 3.932 1.00 0.00 C ATOM 69 O THR A 8 -4.365 -5.959 3.634 1.00 0.00 O ATOM 70 CB THR A 8 -6.226 -7.986 2.102 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.529 -8.469 1.759 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.197 -9.085 1.880 1.00 0.00 C ATOM 0 H THR A 8 -7.354 -5.862 2.959 1.00 0.00 H new ATOM 0 HA THR A 8 -6.511 -8.333 4.213 1.00 0.00 H new ATOM 0 HB THR A 8 -5.974 -7.139 1.464 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.532 -8.769 0.826 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.227 -9.406 0.839 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.203 -8.705 2.114 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.424 -9.932 2.528 1.00 0.00 H new ATOM 80 N PRO A 9 -4.049 -7.974 4.591 1.00 0.00 N ATOM 81 CA PRO A 9 -2.670 -7.705 5.009 1.00 0.00 C ATOM 82 C PRO A 9 -1.710 -7.631 3.827 1.00 0.00 C ATOM 83 O PRO A 9 -1.813 -8.412 2.881 1.00 0.00 O ATOM 84 CB PRO A 9 -2.330 -8.903 5.900 1.00 0.00 C ATOM 85 CG PRO A 9 -3.227 -9.994 5.426 1.00 0.00 C ATOM 86 CD PRO A 9 -4.496 -9.322 4.978 1.00 0.00 C ATOM 0 HA PRO A 9 -2.577 -6.742 5.511 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.281 -9.183 5.804 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.504 -8.676 6.952 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.769 -10.548 4.607 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.425 -10.710 6.223 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.956 -9.848 4.142 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.236 -9.286 5.778 1.00 0.00 H new ATOM 94 N TYR A 10 -0.776 -6.688 3.888 1.00 0.00 N ATOM 95 CA TYR A 10 0.202 -6.511 2.821 1.00 0.00 C ATOM 96 C TYR A 10 1.582 -6.200 3.393 1.00 0.00 C ATOM 97 O TYR A 10 1.748 -6.066 4.606 1.00 0.00 O ATOM 98 CB TYR A 10 -0.237 -5.389 1.880 1.00 0.00 C ATOM 99 CG TYR A 10 -1.125 -5.859 0.750 1.00 0.00 C ATOM 100 CD1 TYR A 10 -2.439 -6.242 0.987 1.00 0.00 C ATOM 101 CD2 TYR A 10 -0.650 -5.921 -0.554 1.00 0.00 C ATOM 102 CE1 TYR A 10 -3.254 -6.673 -0.042 1.00 0.00 C ATOM 103 CE2 TYR A 10 -1.458 -6.349 -1.590 1.00 0.00 C ATOM 104 CZ TYR A 10 -2.759 -6.725 -1.329 1.00 0.00 C ATOM 105 OH TYR A 10 -3.567 -7.153 -2.357 1.00 0.00 O ATOM 0 H TYR A 10 -0.676 -6.035 4.665 1.00 0.00 H new ATOM 0 HA TYR A 10 0.263 -7.444 2.260 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.767 -4.630 2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.648 -4.911 1.461 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.830 -6.202 1.993 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.369 -5.629 -0.762 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.273 -6.968 0.160 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.073 -6.389 -2.598 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.469 -6.550 -3.123 1.00 0.00 H new ATOM 115 N ARG A 11 2.569 -6.085 2.511 1.00 0.00 N ATOM 116 CA ARG A 11 3.935 -5.790 2.926 1.00 0.00 C ATOM 117 C ARG A 11 4.669 -4.991 1.853 1.00 0.00 C ATOM 118 O ARG A 11 4.664 -5.360 0.679 1.00 0.00 O ATOM 119 CB ARG A 11 4.692 -7.086 3.220 1.00 0.00 C ATOM 120 CG ARG A 11 6.204 -6.934 3.165 1.00 0.00 C ATOM 121 CD ARG A 11 6.899 -7.955 4.052 1.00 0.00 C ATOM 122 NE ARG A 11 8.292 -8.159 3.663 1.00 0.00 N ATOM 123 CZ ARG A 11 8.995 -9.238 3.989 1.00 0.00 C ATOM 124 NH1 ARG A 11 8.438 -10.205 4.705 1.00 0.00 N ATOM 125 NH2 ARG A 11 10.258 -9.352 3.598 1.00 0.00 N ATOM 0 H ARG A 11 2.448 -6.192 1.504 1.00 0.00 H new ATOM 0 HA ARG A 11 3.891 -5.189 3.834 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.407 -7.447 4.208 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.385 -7.847 2.502 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.545 -7.052 2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.481 -5.928 3.480 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.857 -7.622 5.089 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.365 -8.904 4.000 1.00 0.00 H new ATOM 0 HE ARG A 11 8.750 -7.434 3.111 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.467 -10.122 5.007 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.980 -11.032 4.954 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.690 -8.611 3.047 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.797 -10.181 3.849 1.00 0.00 H new ATOM 139 N ALA A 12 5.299 -3.896 2.264 1.00 0.00 N ATOM 140 CA ALA A 12 6.038 -3.046 1.339 1.00 0.00 C ATOM 141 C ALA A 12 7.341 -3.710 0.906 1.00 0.00 C ATOM 142 O ALA A 12 8.339 -3.667 1.624 1.00 0.00 O ATOM 143 CB ALA A 12 6.319 -1.693 1.975 1.00 0.00 C ATOM 0 H ALA A 12 5.312 -3.576 3.233 1.00 0.00 H new ATOM 0 HA ALA A 12 5.424 -2.897 0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.871 -1.069 1.273 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.377 -1.207 2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.910 -1.832 2.880 1.00 0.00 H new ATOM 149 N MET A 13 7.323 -4.326 -0.272 1.00 0.00 N ATOM 150 CA MET A 13 8.504 -4.998 -0.801 1.00 0.00 C ATOM 151 C MET A 13 9.671 -4.025 -0.932 1.00 0.00 C ATOM 152 O MET A 13 10.834 -4.426 -0.887 1.00 0.00 O ATOM 153 CB MET A 13 8.193 -5.627 -2.161 1.00 0.00 C ATOM 154 CG MET A 13 6.944 -6.492 -2.159 1.00 0.00 C ATOM 155 SD MET A 13 6.940 -7.709 -3.490 1.00 0.00 S ATOM 156 CE MET A 13 6.538 -6.673 -4.895 1.00 0.00 C ATOM 0 H MET A 13 6.504 -4.373 -0.878 1.00 0.00 H new ATOM 0 HA MET A 13 8.787 -5.784 -0.102 1.00 0.00 H new ATOM 0 HB2 MET A 13 8.075 -4.835 -2.900 1.00 0.00 H new ATOM 0 HB3 MET A 13 9.043 -6.232 -2.475 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.865 -7.006 -1.201 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.065 -5.854 -2.252 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.947 -7.244 -5.611 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.965 -5.809 -4.558 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.458 -6.334 -5.372 1.00 0.00 H new ATOM 166 N TYR A 14 9.353 -2.746 -1.093 1.00 0.00 N ATOM 167 CA TYR A 14 10.376 -1.716 -1.234 1.00 0.00 C ATOM 168 C TYR A 14 9.890 -0.385 -0.667 1.00 0.00 C ATOM 169 O TYR A 14 8.747 0.014 -0.887 1.00 0.00 O ATOM 170 CB TYR A 14 10.761 -1.547 -2.704 1.00 0.00 C ATOM 171 CG TYR A 14 10.640 -2.820 -3.512 1.00 0.00 C ATOM 172 CD1 TYR A 14 11.615 -3.807 -3.439 1.00 0.00 C ATOM 173 CD2 TYR A 14 9.552 -3.034 -4.348 1.00 0.00 C ATOM 174 CE1 TYR A 14 11.509 -4.971 -4.175 1.00 0.00 C ATOM 175 CE2 TYR A 14 9.437 -4.195 -5.087 1.00 0.00 C ATOM 176 CZ TYR A 14 10.418 -5.161 -4.998 1.00 0.00 C ATOM 177 OH TYR A 14 10.308 -6.319 -5.733 1.00 0.00 O ATOM 0 H TYR A 14 8.395 -2.397 -1.129 1.00 0.00 H new ATOM 0 HA TYR A 14 11.254 -2.032 -0.670 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.127 -0.781 -3.151 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.788 -1.185 -2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.470 -3.662 -2.796 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.783 -2.280 -4.422 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.276 -5.728 -4.107 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.583 -4.346 -5.731 1.00 0.00 H new ATOM 0 HH TYR A 14 9.481 -6.295 -6.259 1.00 0.00 H new ATOM 187 N GLN A 15 10.768 0.297 0.061 1.00 0.00 N ATOM 188 CA GLN A 15 10.430 1.583 0.659 1.00 0.00 C ATOM 189 C GLN A 15 9.940 2.564 -0.401 1.00 0.00 C ATOM 190 O GLN A 15 10.490 2.630 -1.501 1.00 0.00 O ATOM 191 CB GLN A 15 11.642 2.164 1.388 1.00 0.00 C ATOM 192 CG GLN A 15 11.340 3.451 2.139 1.00 0.00 C ATOM 193 CD GLN A 15 11.549 4.687 1.287 1.00 0.00 C ATOM 194 OE1 GLN A 15 11.568 4.612 0.058 1.00 0.00 O ATOM 195 NE2 GLN A 15 11.708 5.835 1.936 1.00 0.00 N ATOM 0 H GLN A 15 11.719 -0.020 0.251 1.00 0.00 H new ATOM 0 HA GLN A 15 9.626 1.422 1.377 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.022 1.423 2.091 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.435 2.353 0.664 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.309 3.428 2.492 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.977 3.510 3.021 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.685 5.852 2.956 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.853 6.700 1.415 1.00 0.00 H new ATOM 204 N TYR A 16 8.904 3.323 -0.064 1.00 0.00 N ATOM 205 CA TYR A 16 8.339 4.299 -0.988 1.00 0.00 C ATOM 206 C TYR A 16 8.575 5.722 -0.490 1.00 0.00 C ATOM 207 O TYR A 16 8.661 5.964 0.715 1.00 0.00 O ATOM 208 CB TYR A 16 6.840 4.053 -1.168 1.00 0.00 C ATOM 209 CG TYR A 16 6.200 4.947 -2.207 1.00 0.00 C ATOM 210 CD1 TYR A 16 6.411 4.731 -3.563 1.00 0.00 C ATOM 211 CD2 TYR A 16 5.384 6.007 -1.831 1.00 0.00 C ATOM 212 CE1 TYR A 16 5.829 5.545 -4.515 1.00 0.00 C ATOM 213 CE2 TYR A 16 4.797 6.825 -2.776 1.00 0.00 C ATOM 214 CZ TYR A 16 5.023 6.591 -4.117 1.00 0.00 C ATOM 215 OH TYR A 16 4.440 7.404 -5.062 1.00 0.00 O ATOM 0 H TYR A 16 8.438 3.281 0.842 1.00 0.00 H new ATOM 0 HA TYR A 16 8.839 4.182 -1.950 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.682 3.012 -1.450 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.338 4.204 -0.212 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.041 3.912 -3.878 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.206 6.194 -0.782 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.004 5.363 -5.565 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.164 7.644 -2.467 1.00 0.00 H new ATOM 0 HH TYR A 16 4.397 8.322 -4.722 1.00 0.00 H new ATOM 225 N ARG A 17 8.679 6.660 -1.425 1.00 0.00 N ATOM 226 CA ARG A 17 8.906 8.059 -1.083 1.00 0.00 C ATOM 227 C ARG A 17 7.845 8.953 -1.718 1.00 0.00 C ATOM 228 O ARG A 17 8.007 9.456 -2.830 1.00 0.00 O ATOM 229 CB ARG A 17 10.298 8.498 -1.539 1.00 0.00 C ATOM 230 CG ARG A 17 11.411 8.074 -0.594 1.00 0.00 C ATOM 231 CD ARG A 17 12.578 9.048 -0.636 1.00 0.00 C ATOM 232 NE ARG A 17 13.614 8.702 0.334 1.00 0.00 N ATOM 233 CZ ARG A 17 13.550 9.021 1.621 1.00 0.00 C ATOM 234 NH1 ARG A 17 12.506 9.689 2.092 1.00 0.00 N ATOM 235 NH2 ARG A 17 14.533 8.672 2.442 1.00 0.00 N ATOM 0 H ARG A 17 8.610 6.477 -2.426 1.00 0.00 H new ATOM 0 HA ARG A 17 8.838 8.158 0.000 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.495 8.083 -2.528 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.312 9.583 -1.640 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.023 8.013 0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.758 7.076 -0.863 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.007 9.056 -1.638 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.216 10.056 -0.436 1.00 0.00 H new ATOM 0 HE ARG A 17 14.431 8.187 0.005 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.748 9.960 1.465 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.460 9.932 3.082 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.338 8.158 2.084 1.00 0.00 H new ATOM 0 HH22 ARG A 17 14.483 8.918 3.431 1.00 0.00 H new ATOM 249 N PRO A 18 6.732 9.156 -0.997 1.00 0.00 N ATOM 250 CA PRO A 18 5.623 9.989 -1.470 1.00 0.00 C ATOM 251 C PRO A 18 5.986 11.470 -1.508 1.00 0.00 C ATOM 252 O PRO A 18 6.437 12.033 -0.511 1.00 0.00 O ATOM 253 CB PRO A 18 4.523 9.735 -0.437 1.00 0.00 C ATOM 254 CG PRO A 18 5.249 9.331 0.799 1.00 0.00 C ATOM 255 CD PRO A 18 6.472 8.587 0.336 1.00 0.00 C ATOM 0 HA PRO A 18 5.333 9.741 -2.491 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.923 10.630 -0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.841 8.952 -0.769 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.524 10.203 1.393 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.624 8.700 1.430 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.315 8.740 1.010 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.294 7.513 0.287 1.00 0.00 H new ATOM 263 N GLN A 19 5.786 12.094 -2.664 1.00 0.00 N ATOM 264 CA GLN A 19 6.093 13.510 -2.831 1.00 0.00 C ATOM 265 C GLN A 19 5.140 14.373 -2.012 1.00 0.00 C ATOM 266 O GLN A 19 5.500 15.463 -1.569 1.00 0.00 O ATOM 267 CB GLN A 19 6.012 13.900 -4.308 1.00 0.00 C ATOM 268 CG GLN A 19 6.942 13.095 -5.201 1.00 0.00 C ATOM 269 CD GLN A 19 8.344 13.671 -5.254 1.00 0.00 C ATOM 270 OE1 GLN A 19 9.225 13.260 -4.498 1.00 0.00 O ATOM 271 NE2 GLN A 19 8.558 14.627 -6.150 1.00 0.00 N ATOM 0 H GLN A 19 5.413 11.642 -3.499 1.00 0.00 H new ATOM 0 HA GLN A 19 7.108 13.681 -2.473 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.987 13.770 -4.654 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.251 14.959 -4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.989 12.068 -4.839 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.530 13.059 -6.209 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.799 14.937 -6.756 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.482 15.052 -6.232 1.00 0.00 H new ATOM 280 N ASN A 20 3.922 13.879 -1.815 1.00 0.00 N ATOM 281 CA ASN A 20 2.916 14.606 -1.049 1.00 0.00 C ATOM 282 C ASN A 20 2.260 13.699 -0.012 1.00 0.00 C ATOM 283 O ASN A 20 2.470 12.487 -0.013 1.00 0.00 O ATOM 284 CB ASN A 20 1.852 15.183 -1.985 1.00 0.00 C ATOM 285 CG ASN A 20 1.569 14.277 -3.167 1.00 0.00 C ATOM 286 OD1 ASN A 20 0.644 13.341 -2.987 1.00 0.00 O flip ATOM 287 ND2 ASN A 20 2.175 14.417 -4.230 1.00 0.00 N flip ATOM 0 H ASN A 20 3.608 12.978 -2.175 1.00 0.00 H new ATOM 0 HA ASN A 20 3.413 15.423 -0.527 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.930 15.345 -1.426 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.181 16.157 -2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.878 15.150 -4.324 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.974 13.800 -5.017 1.00 0.00 H new ATOM 294 N GLU A 21 1.465 14.296 0.870 1.00 0.00 N ATOM 295 CA GLU A 21 0.779 13.542 1.912 1.00 0.00 C ATOM 296 C GLU A 21 -0.259 12.600 1.308 1.00 0.00 C ATOM 297 O GLU A 21 -0.397 11.454 1.737 1.00 0.00 O ATOM 298 CB GLU A 21 0.105 14.494 2.902 1.00 0.00 C ATOM 299 CG GLU A 21 1.058 15.502 3.522 1.00 0.00 C ATOM 300 CD GLU A 21 1.351 16.670 2.600 1.00 0.00 C ATOM 301 OE1 GLU A 21 0.405 17.414 2.265 1.00 0.00 O ATOM 302 OE2 GLU A 21 2.526 16.840 2.215 1.00 0.00 O ATOM 0 H GLU A 21 1.280 15.299 0.884 1.00 0.00 H new ATOM 0 HA GLU A 21 1.522 12.945 2.442 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.695 15.030 2.391 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.360 13.910 3.696 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.631 15.876 4.452 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.992 15.003 3.779 1.00 0.00 H new ATOM 309 N ASP A 22 -0.986 13.092 0.311 1.00 0.00 N ATOM 310 CA ASP A 22 -2.012 12.295 -0.353 1.00 0.00 C ATOM 311 C ASP A 22 -1.584 10.834 -0.453 1.00 0.00 C ATOM 312 O ASP A 22 -2.371 9.928 -0.183 1.00 0.00 O ATOM 313 CB ASP A 22 -2.297 12.853 -1.748 1.00 0.00 C ATOM 314 CG ASP A 22 -2.282 14.369 -1.779 1.00 0.00 C ATOM 315 OD1 ASP A 22 -1.185 14.949 -1.924 1.00 0.00 O ATOM 316 OD2 ASP A 22 -3.367 14.975 -1.660 1.00 0.00 O ATOM 0 H ASP A 22 -0.884 14.038 -0.055 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.923 12.348 0.244 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.554 12.471 -2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.269 12.495 -2.088 1.00 0.00 H new ATOM 321 N GLU A 23 -0.333 10.615 -0.844 1.00 0.00 N ATOM 322 CA GLU A 23 0.198 9.263 -0.982 1.00 0.00 C ATOM 323 C GLU A 23 0.637 8.710 0.371 1.00 0.00 C ATOM 324 O GLU A 23 1.057 9.459 1.254 1.00 0.00 O ATOM 325 CB GLU A 23 1.377 9.251 -1.957 1.00 0.00 C ATOM 326 CG GLU A 23 1.062 9.887 -3.301 1.00 0.00 C ATOM 327 CD GLU A 23 2.128 9.608 -4.343 1.00 0.00 C ATOM 328 OE1 GLU A 23 3.260 10.111 -4.181 1.00 0.00 O ATOM 329 OE2 GLU A 23 1.831 8.889 -5.319 1.00 0.00 O ATOM 0 H GLU A 23 0.332 11.355 -1.071 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.595 8.627 -1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.218 9.777 -1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.694 8.221 -2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.103 9.514 -3.659 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.957 10.964 -3.173 1.00 0.00 H new ATOM 336 N LEU A 24 0.536 7.395 0.526 1.00 0.00 N ATOM 337 CA LEU A 24 0.922 6.740 1.771 1.00 0.00 C ATOM 338 C LEU A 24 2.353 6.219 1.692 1.00 0.00 C ATOM 339 O LEU A 24 2.669 5.372 0.858 1.00 0.00 O ATOM 340 CB LEU A 24 -0.036 5.588 2.083 1.00 0.00 C ATOM 341 CG LEU A 24 0.022 5.034 3.507 1.00 0.00 C ATOM 342 CD1 LEU A 24 -0.154 6.153 4.522 1.00 0.00 C ATOM 343 CD2 LEU A 24 -1.039 3.961 3.704 1.00 0.00 C ATOM 0 H LEU A 24 0.190 6.761 -0.194 1.00 0.00 H new ATOM 0 HA LEU A 24 0.867 7.477 2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.054 5.925 1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.169 4.773 1.389 1.00 0.00 H new ATOM 0 HG LEU A 24 1.002 4.582 3.662 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.110 5.740 5.530 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.642 6.887 4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.120 6.634 4.369 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.984 3.577 4.723 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.026 4.389 3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.868 3.147 3.000 1.00 0.00 H new ATOM 355 N GLU A 25 3.213 6.731 2.567 1.00 0.00 N ATOM 356 CA GLU A 25 4.611 6.315 2.595 1.00 0.00 C ATOM 357 C GLU A 25 4.736 4.856 3.024 1.00 0.00 C ATOM 358 O GLU A 25 3.852 4.314 3.688 1.00 0.00 O ATOM 359 CB GLU A 25 5.412 7.208 3.546 1.00 0.00 C ATOM 360 CG GLU A 25 6.904 7.214 3.261 1.00 0.00 C ATOM 361 CD GLU A 25 7.597 8.448 3.807 1.00 0.00 C ATOM 362 OE1 GLU A 25 6.956 9.520 3.844 1.00 0.00 O ATOM 363 OE2 GLU A 25 8.778 8.343 4.197 1.00 0.00 O ATOM 0 H GLU A 25 2.967 7.433 3.265 1.00 0.00 H new ATOM 0 HA GLU A 25 5.014 6.415 1.587 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.033 8.228 3.479 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.247 6.874 4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.357 6.324 3.698 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.065 7.158 2.184 1.00 0.00 H new ATOM 370 N LEU A 26 5.839 4.225 2.638 1.00 0.00 N ATOM 371 CA LEU A 26 6.081 2.828 2.981 1.00 0.00 C ATOM 372 C LEU A 26 7.540 2.608 3.370 1.00 0.00 C ATOM 373 O LEU A 26 8.330 3.551 3.415 1.00 0.00 O ATOM 374 CB LEU A 26 5.714 1.922 1.804 1.00 0.00 C ATOM 375 CG LEU A 26 4.250 1.956 1.363 1.00 0.00 C ATOM 376 CD1 LEU A 26 4.114 1.478 -0.074 1.00 0.00 C ATOM 377 CD2 LEU A 26 3.394 1.107 2.292 1.00 0.00 C ATOM 0 H LEU A 26 6.580 4.658 2.087 1.00 0.00 H new ATOM 0 HA LEU A 26 5.453 2.576 3.836 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.336 2.197 0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.970 0.896 2.068 1.00 0.00 H new ATOM 0 HG LEU A 26 3.898 2.986 1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.065 1.509 -0.370 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.696 2.126 -0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.483 0.456 -0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.355 1.143 1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.746 0.076 2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.467 1.494 3.308 1.00 0.00 H new ATOM 389 N ARG A 27 7.889 1.356 3.650 1.00 0.00 N ATOM 390 CA ARG A 27 9.253 1.012 4.034 1.00 0.00 C ATOM 391 C ARG A 27 9.498 -0.486 3.883 1.00 0.00 C ATOM 392 O ARG A 27 8.679 -1.304 4.300 1.00 0.00 O ATOM 393 CB ARG A 27 9.522 1.441 5.478 1.00 0.00 C ATOM 394 CG ARG A 27 10.804 0.864 6.056 1.00 0.00 C ATOM 395 CD ARG A 27 11.043 1.351 7.476 1.00 0.00 C ATOM 396 NE ARG A 27 12.255 0.777 8.055 1.00 0.00 N ATOM 397 CZ ARG A 27 13.482 1.137 7.696 1.00 0.00 C ATOM 398 NH1 ARG A 27 13.660 2.065 6.766 1.00 0.00 N ATOM 399 NH2 ARG A 27 14.536 0.568 8.269 1.00 0.00 N ATOM 0 H ARG A 27 7.247 0.564 3.618 1.00 0.00 H new ATOM 0 HA ARG A 27 9.936 1.543 3.371 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.571 2.529 5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.682 1.135 6.102 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.750 -0.225 6.048 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.648 1.146 5.426 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.120 2.438 7.478 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.186 1.091 8.097 1.00 0.00 H new ATOM 0 HE ARG A 27 12.154 0.061 8.774 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.853 2.505 6.324 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.604 2.339 6.493 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.404 -0.146 8.985 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.478 0.845 7.993 1.00 0.00 H new ATOM 413 N GLU A 28 10.632 -0.838 3.284 1.00 0.00 N ATOM 414 CA GLU A 28 10.984 -2.238 3.077 1.00 0.00 C ATOM 415 C GLU A 28 10.923 -3.014 4.389 1.00 0.00 C ATOM 416 O GLU A 28 11.654 -2.717 5.333 1.00 0.00 O ATOM 417 CB GLU A 28 12.384 -2.350 2.470 1.00 0.00 C ATOM 418 CG GLU A 28 12.752 -3.762 2.046 1.00 0.00 C ATOM 419 CD GLU A 28 14.237 -3.926 1.789 1.00 0.00 C ATOM 420 OE1 GLU A 28 14.877 -2.942 1.361 1.00 0.00 O ATOM 421 OE2 GLU A 28 14.760 -5.037 2.015 1.00 0.00 O ATOM 0 H GLU A 28 11.322 -0.173 2.934 1.00 0.00 H new ATOM 0 HA GLU A 28 10.260 -2.670 2.386 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.449 -1.691 1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.115 -1.995 3.196 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.442 -4.463 2.821 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.200 -4.021 1.143 1.00 0.00 H new ATOM 428 N GLY A 29 10.044 -4.010 4.441 1.00 0.00 N ATOM 429 CA GLY A 29 9.902 -4.813 5.641 1.00 0.00 C ATOM 430 C GLY A 29 8.859 -4.258 6.590 1.00 0.00 C ATOM 431 O GLY A 29 9.070 -4.222 7.803 1.00 0.00 O ATOM 0 H GLY A 29 9.427 -4.275 3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.630 -5.831 5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.862 -4.868 6.153 1.00 0.00 H new ATOM 435 N ASP A 30 7.732 -3.823 6.039 1.00 0.00 N ATOM 436 CA ASP A 30 6.651 -3.266 6.845 1.00 0.00 C ATOM 437 C ASP A 30 5.292 -3.714 6.316 1.00 0.00 C ATOM 438 O ASP A 30 5.095 -3.834 5.107 1.00 0.00 O ATOM 439 CB ASP A 30 6.731 -1.739 6.857 1.00 0.00 C ATOM 440 CG ASP A 30 7.579 -1.212 7.997 1.00 0.00 C ATOM 441 OD1 ASP A 30 7.437 -1.722 9.127 1.00 0.00 O ATOM 442 OD2 ASP A 30 8.385 -0.287 7.759 1.00 0.00 O ATOM 0 H ASP A 30 7.542 -3.845 5.037 1.00 0.00 H new ATOM 0 HA ASP A 30 6.763 -3.636 7.864 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.145 -1.392 5.910 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.725 -1.326 6.935 1.00 0.00 H new ATOM 447 N ARG A 31 4.359 -3.959 7.230 1.00 0.00 N ATOM 448 CA ARG A 31 3.019 -4.396 6.855 1.00 0.00 C ATOM 449 C ARG A 31 2.146 -3.204 6.474 1.00 0.00 C ATOM 450 O ARG A 31 2.323 -2.101 6.991 1.00 0.00 O ATOM 451 CB ARG A 31 2.372 -5.169 8.006 1.00 0.00 C ATOM 452 CG ARG A 31 2.995 -6.533 8.250 1.00 0.00 C ATOM 453 CD ARG A 31 2.463 -7.571 7.274 1.00 0.00 C ATOM 454 NE ARG A 31 2.450 -8.912 7.853 1.00 0.00 N ATOM 455 CZ ARG A 31 3.540 -9.655 8.009 1.00 0.00 C ATOM 456 NH1 ARG A 31 4.723 -9.190 7.631 1.00 0.00 N ATOM 457 NH2 ARG A 31 3.448 -10.865 8.545 1.00 0.00 N ATOM 0 H ARG A 31 4.506 -3.863 8.235 1.00 0.00 H new ATOM 0 HA ARG A 31 3.106 -5.052 5.989 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.447 -4.576 8.918 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.310 -5.296 7.795 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.078 -6.462 8.153 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.787 -6.852 9.271 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.453 -7.298 6.970 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.078 -7.571 6.374 1.00 0.00 H new ATOM 0 HE ARG A 31 1.555 -9.299 8.154 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.798 -8.260 7.219 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.558 -9.763 7.752 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.540 -11.225 8.838 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.285 -11.435 8.664 1.00 0.00 H new ATOM 471 N VAL A 32 1.204 -3.434 5.564 1.00 0.00 N ATOM 472 CA VAL A 32 0.303 -2.381 5.113 1.00 0.00 C ATOM 473 C VAL A 32 -1.127 -2.895 4.991 1.00 0.00 C ATOM 474 O VAL A 32 -1.364 -3.979 4.456 1.00 0.00 O ATOM 475 CB VAL A 32 0.748 -1.805 3.756 1.00 0.00 C ATOM 476 CG1 VAL A 32 -0.057 -0.560 3.414 1.00 0.00 C ATOM 477 CG2 VAL A 32 2.238 -1.499 3.769 1.00 0.00 C ATOM 0 H VAL A 32 1.046 -4.341 5.125 1.00 0.00 H new ATOM 0 HA VAL A 32 0.339 -1.591 5.864 1.00 0.00 H new ATOM 0 HB VAL A 32 0.561 -2.553 2.985 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.272 -0.167 2.452 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.115 -0.815 3.360 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.095 0.195 4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.534 -1.093 2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.453 -0.770 4.550 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.796 -2.415 3.964 1.00 0.00 H new ATOM 487 N ASP A 33 -2.076 -2.111 5.489 1.00 0.00 N ATOM 488 CA ASP A 33 -3.484 -2.486 5.435 1.00 0.00 C ATOM 489 C ASP A 33 -4.122 -2.015 4.132 1.00 0.00 C ATOM 490 O ASP A 33 -4.171 -0.818 3.849 1.00 0.00 O ATOM 491 CB ASP A 33 -4.238 -1.897 6.628 1.00 0.00 C ATOM 492 CG ASP A 33 -3.440 -1.980 7.915 1.00 0.00 C ATOM 493 OD1 ASP A 33 -2.477 -1.200 8.068 1.00 0.00 O ATOM 494 OD2 ASP A 33 -3.780 -2.825 8.769 1.00 0.00 O ATOM 0 H ASP A 33 -1.896 -1.211 5.935 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.546 -3.573 5.477 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.482 -0.855 6.422 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.182 -2.426 6.755 1.00 0.00 H new ATOM 499 N VAL A 34 -4.610 -2.965 3.340 1.00 0.00 N ATOM 500 CA VAL A 34 -5.245 -2.648 2.067 1.00 0.00 C ATOM 501 C VAL A 34 -6.713 -3.057 2.067 1.00 0.00 C ATOM 502 O VAL A 34 -7.054 -4.182 2.431 1.00 0.00 O ATOM 503 CB VAL A 34 -4.530 -3.344 0.894 1.00 0.00 C ATOM 504 CG1 VAL A 34 -5.428 -3.381 -0.333 1.00 0.00 C ATOM 505 CG2 VAL A 34 -3.215 -2.645 0.581 1.00 0.00 C ATOM 0 H VAL A 34 -4.577 -3.961 3.558 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.172 -1.568 1.938 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.309 -4.371 1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.906 -3.876 -1.151 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.340 -3.930 -0.100 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.682 -2.363 -0.628 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.723 -3.150 -0.250 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.410 -1.607 0.311 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.569 -2.676 1.458 1.00 0.00 H new ATOM 515 N MET A 35 -7.579 -2.136 1.657 1.00 0.00 N ATOM 516 CA MET A 35 -9.012 -2.403 1.609 1.00 0.00 C ATOM 517 C MET A 35 -9.569 -2.131 0.215 1.00 0.00 C ATOM 518 O MET A 35 -10.386 -2.896 -0.296 1.00 0.00 O ATOM 519 CB MET A 35 -9.747 -1.545 2.641 1.00 0.00 C ATOM 520 CG MET A 35 -9.301 -0.092 2.651 1.00 0.00 C ATOM 521 SD MET A 35 -9.806 0.779 4.148 1.00 0.00 S ATOM 522 CE MET A 35 -8.241 0.906 5.009 1.00 0.00 C ATOM 0 H MET A 35 -7.314 -1.199 1.353 1.00 0.00 H new ATOM 0 HA MET A 35 -9.169 -3.456 1.845 1.00 0.00 H new ATOM 0 HB2 MET A 35 -10.817 -1.587 2.440 1.00 0.00 H new ATOM 0 HB3 MET A 35 -9.592 -1.971 3.632 1.00 0.00 H new ATOM 0 HG2 MET A 35 -8.216 -0.048 2.558 1.00 0.00 H new ATOM 0 HG3 MET A 35 -9.716 0.417 1.781 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.421 1.138 6.059 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.706 -0.041 4.933 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.642 1.698 4.560 1.00 0.00 H new ATOM 532 N GLN A 36 -9.122 -1.037 -0.393 1.00 0.00 N ATOM 533 CA GLN A 36 -9.577 -0.665 -1.727 1.00 0.00 C ATOM 534 C GLN A 36 -8.446 -0.791 -2.743 1.00 0.00 C ATOM 535 O GLN A 36 -7.278 -0.589 -2.413 1.00 0.00 O ATOM 536 CB GLN A 36 -10.119 0.765 -1.724 1.00 0.00 C ATOM 537 CG GLN A 36 -10.413 1.308 -3.113 1.00 0.00 C ATOM 538 CD GLN A 36 -10.496 2.821 -3.143 1.00 0.00 C ATOM 539 OE1 GLN A 36 -10.757 3.460 -2.124 1.00 0.00 O ATOM 540 NE2 GLN A 36 -10.274 3.403 -4.316 1.00 0.00 N ATOM 0 H GLN A 36 -8.445 -0.393 0.017 1.00 0.00 H new ATOM 0 HA GLN A 36 -10.376 -1.348 -2.014 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.032 0.797 -1.130 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.396 1.417 -1.234 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.635 0.977 -3.800 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.354 0.889 -3.471 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.061 2.834 -5.135 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -10.317 4.419 -4.397 1.00 0.00 H new ATOM 549 N GLN A 37 -8.802 -1.125 -3.979 1.00 0.00 N ATOM 550 CA GLN A 37 -7.816 -1.279 -5.042 1.00 0.00 C ATOM 551 C GLN A 37 -8.185 -0.428 -6.253 1.00 0.00 C ATOM 552 O GLN A 37 -9.362 -0.175 -6.511 1.00 0.00 O ATOM 553 CB GLN A 37 -7.702 -2.748 -5.453 1.00 0.00 C ATOM 554 CG GLN A 37 -7.635 -3.705 -4.274 1.00 0.00 C ATOM 555 CD GLN A 37 -7.360 -5.135 -4.698 1.00 0.00 C ATOM 556 OE1 GLN A 37 -7.503 -5.485 -5.870 1.00 0.00 O ATOM 557 NE2 GLN A 37 -6.963 -5.969 -3.744 1.00 0.00 N ATOM 0 H GLN A 37 -9.765 -1.294 -4.269 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.853 -0.940 -4.661 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.558 -3.010 -6.075 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.810 -2.877 -6.066 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.854 -3.377 -3.588 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.577 -3.667 -3.726 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.858 -5.635 -2.786 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.763 -6.943 -3.969 1.00 0.00 H new ATOM 566 N CYS A 38 -7.172 0.011 -6.992 1.00 0.00 N ATOM 567 CA CYS A 38 -7.389 0.836 -8.175 1.00 0.00 C ATOM 568 C CYS A 38 -7.227 0.012 -9.449 1.00 0.00 C ATOM 569 O CYS A 38 -6.710 -1.105 -9.416 1.00 0.00 O ATOM 570 CB CYS A 38 -6.414 2.014 -8.188 1.00 0.00 C ATOM 571 SG CYS A 38 -6.676 3.203 -6.850 1.00 0.00 S ATOM 0 H CYS A 38 -6.192 -0.191 -6.793 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.409 1.219 -8.138 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.396 1.630 -8.124 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.500 2.533 -9.143 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.802 4.161 -6.944 1.00 0.00 H new ATOM 577 N ASP A 39 -7.673 0.570 -10.569 1.00 0.00 N ATOM 578 CA ASP A 39 -7.578 -0.113 -11.854 1.00 0.00 C ATOM 579 C ASP A 39 -6.181 0.039 -12.447 1.00 0.00 C ATOM 580 O ASP A 39 -5.514 -0.951 -12.750 1.00 0.00 O ATOM 581 CB ASP A 39 -8.621 0.438 -12.827 1.00 0.00 C ATOM 582 CG ASP A 39 -10.026 0.390 -12.258 1.00 0.00 C ATOM 583 OD1 ASP A 39 -10.549 -0.727 -12.062 1.00 0.00 O ATOM 584 OD2 ASP A 39 -10.601 1.469 -12.007 1.00 0.00 O ATOM 0 H ASP A 39 -8.104 1.493 -10.613 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.771 -1.173 -11.690 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -8.369 1.468 -13.080 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.588 -0.135 -13.754 1.00 0.00 H new ATOM 589 N ASP A 40 -5.745 1.283 -12.612 1.00 0.00 N ATOM 590 CA ASP A 40 -4.427 1.564 -13.169 1.00 0.00 C ATOM 591 C ASP A 40 -3.384 0.599 -12.613 1.00 0.00 C ATOM 592 O ASP A 40 -2.564 0.061 -13.354 1.00 0.00 O ATOM 593 CB ASP A 40 -4.019 3.006 -12.867 1.00 0.00 C ATOM 594 CG ASP A 40 -3.108 3.586 -13.931 1.00 0.00 C ATOM 595 OD1 ASP A 40 -3.599 3.865 -15.044 1.00 0.00 O ATOM 596 OD2 ASP A 40 -1.903 3.759 -13.651 1.00 0.00 O ATOM 0 H ASP A 40 -6.285 2.113 -12.368 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.480 1.429 -14.249 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.913 3.623 -12.783 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.514 3.043 -11.902 1.00 0.00 H new ATOM 601 N GLY A 41 -3.423 0.387 -11.301 1.00 0.00 N ATOM 602 CA GLY A 41 -2.475 -0.511 -10.667 1.00 0.00 C ATOM 603 C GLY A 41 -1.978 0.016 -9.336 1.00 0.00 C ATOM 604 O GLY A 41 -0.814 -0.171 -8.982 1.00 0.00 O ATOM 0 H GLY A 41 -4.093 0.821 -10.666 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.945 -1.483 -10.517 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.626 -0.667 -11.332 1.00 0.00 H new ATOM 608 N TRP A 42 -2.861 0.678 -8.596 1.00 0.00 N ATOM 609 CA TRP A 42 -2.504 1.236 -7.297 1.00 0.00 C ATOM 610 C TRP A 42 -3.409 0.684 -6.201 1.00 0.00 C ATOM 611 O TRP A 42 -4.544 0.286 -6.462 1.00 0.00 O ATOM 612 CB TRP A 42 -2.596 2.762 -7.331 1.00 0.00 C ATOM 613 CG TRP A 42 -1.384 3.417 -7.923 1.00 0.00 C ATOM 614 CD1 TRP A 42 -0.848 3.186 -9.157 1.00 0.00 C ATOM 615 CD2 TRP A 42 -0.558 4.409 -7.304 1.00 0.00 C ATOM 616 NE1 TRP A 42 0.262 3.974 -9.343 1.00 0.00 N ATOM 617 CE2 TRP A 42 0.461 4.734 -8.221 1.00 0.00 C ATOM 618 CE3 TRP A 42 -0.581 5.056 -6.065 1.00 0.00 C ATOM 619 CZ2 TRP A 42 1.446 5.676 -7.935 1.00 0.00 C ATOM 620 CZ3 TRP A 42 0.398 5.990 -5.783 1.00 0.00 C ATOM 621 CH2 TRP A 42 1.399 6.293 -6.715 1.00 0.00 C ATOM 0 H TRP A 42 -3.829 0.841 -8.874 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.477 0.947 -7.075 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.475 3.053 -7.906 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.742 3.133 -6.316 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.239 2.486 -9.881 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.844 3.990 -10.181 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -1.350 4.830 -5.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.220 5.911 -8.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.391 6.495 -4.828 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.149 7.029 -6.465 1.00 0.00 H new ATOM 632 N PHE A 43 -2.900 0.665 -4.973 1.00 0.00 N ATOM 633 CA PHE A 43 -3.663 0.161 -3.837 1.00 0.00 C ATOM 634 C PHE A 43 -4.033 1.294 -2.885 1.00 0.00 C ATOM 635 O PHE A 43 -3.290 2.265 -2.738 1.00 0.00 O ATOM 636 CB PHE A 43 -2.860 -0.906 -3.090 1.00 0.00 C ATOM 637 CG PHE A 43 -2.924 -2.263 -3.732 1.00 0.00 C ATOM 638 CD1 PHE A 43 -4.135 -2.790 -4.149 1.00 0.00 C ATOM 639 CD2 PHE A 43 -1.772 -3.010 -3.916 1.00 0.00 C ATOM 640 CE1 PHE A 43 -4.196 -4.038 -4.741 1.00 0.00 C ATOM 641 CE2 PHE A 43 -1.827 -4.259 -4.507 1.00 0.00 C ATOM 642 CZ PHE A 43 -3.041 -4.774 -4.919 1.00 0.00 C ATOM 0 H PHE A 43 -1.963 0.993 -4.740 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.582 -0.285 -4.217 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.819 -0.590 -3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.230 -0.979 -2.067 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.042 -2.220 -4.010 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.821 -2.613 -3.594 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -5.146 -4.437 -5.064 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -0.922 -4.831 -4.646 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.087 -5.750 -5.379 1.00 0.00 H new ATOM 652 N VAL A 44 -5.189 1.165 -2.241 1.00 0.00 N ATOM 653 CA VAL A 44 -5.659 2.177 -1.303 1.00 0.00 C ATOM 654 C VAL A 44 -5.975 1.562 0.056 1.00 0.00 C ATOM 655 O VAL A 44 -6.766 0.625 0.156 1.00 0.00 O ATOM 656 CB VAL A 44 -6.914 2.894 -1.834 1.00 0.00 C ATOM 657 CG1 VAL A 44 -7.418 3.910 -0.820 1.00 0.00 C ATOM 658 CG2 VAL A 44 -6.620 3.562 -3.169 1.00 0.00 C ATOM 0 H VAL A 44 -5.817 0.369 -2.352 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.854 2.904 -1.191 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.697 2.152 -1.989 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -8.305 4.407 -1.213 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.669 3.401 0.111 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.641 4.651 -0.631 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.518 4.064 -3.530 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -5.821 4.293 -3.042 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.310 2.808 -3.893 1.00 0.00 H new ATOM 668 N GLY A 45 -5.352 2.097 1.101 1.00 0.00 N ATOM 669 CA GLY A 45 -5.580 1.589 2.441 1.00 0.00 C ATOM 670 C GLY A 45 -4.909 2.435 3.505 1.00 0.00 C ATOM 671 O GLY A 45 -4.861 3.660 3.395 1.00 0.00 O ATOM 0 H GLY A 45 -4.693 2.874 1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.652 1.551 2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.208 0.566 2.507 1.00 0.00 H new ATOM 675 N VAL A 46 -4.390 1.781 4.539 1.00 0.00 N ATOM 676 CA VAL A 46 -3.719 2.482 5.628 1.00 0.00 C ATOM 677 C VAL A 46 -2.384 1.827 5.962 1.00 0.00 C ATOM 678 O VAL A 46 -2.238 0.608 5.870 1.00 0.00 O ATOM 679 CB VAL A 46 -4.593 2.517 6.896 1.00 0.00 C ATOM 680 CG1 VAL A 46 -3.827 3.135 8.055 1.00 0.00 C ATOM 681 CG2 VAL A 46 -5.883 3.277 6.632 1.00 0.00 C ATOM 0 H VAL A 46 -4.421 0.767 4.646 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.545 3.503 5.288 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.851 1.493 7.168 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.460 3.151 8.942 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.934 2.544 8.257 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.537 4.154 7.797 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -6.488 3.292 7.538 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.649 4.299 6.335 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.438 2.785 5.833 1.00 0.00 H new ATOM 691 N SER A 47 -1.410 2.644 6.350 1.00 0.00 N ATOM 692 CA SER A 47 -0.084 2.145 6.695 1.00 0.00 C ATOM 693 C SER A 47 -0.083 1.526 8.090 1.00 0.00 C ATOM 694 O SER A 47 -1.089 1.564 8.798 1.00 0.00 O ATOM 695 CB SER A 47 0.944 3.276 6.626 1.00 0.00 C ATOM 696 OG SER A 47 2.240 2.808 6.956 1.00 0.00 O ATOM 0 H SER A 47 -1.514 3.655 6.433 1.00 0.00 H new ATOM 0 HA SER A 47 0.186 1.374 5.974 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.953 3.703 5.623 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.657 4.075 7.310 1.00 0.00 H new ATOM 0 HG SER A 47 2.879 3.549 6.903 1.00 0.00 H new ATOM 702 N ARG A 48 1.054 0.956 8.476 1.00 0.00 N ATOM 703 CA ARG A 48 1.187 0.328 9.785 1.00 0.00 C ATOM 704 C ARG A 48 2.171 1.098 10.660 1.00 0.00 C ATOM 705 O ARG A 48 2.384 0.754 11.823 1.00 0.00 O ATOM 706 CB ARG A 48 1.650 -1.122 9.633 1.00 0.00 C ATOM 707 CG ARG A 48 0.626 -2.021 8.959 1.00 0.00 C ATOM 708 CD ARG A 48 -0.613 -2.199 9.823 1.00 0.00 C ATOM 709 NE ARG A 48 -0.308 -2.863 11.087 1.00 0.00 N ATOM 710 CZ ARG A 48 -1.235 -3.357 11.900 1.00 0.00 C ATOM 711 NH1 ARG A 48 -2.519 -3.262 11.583 1.00 0.00 N ATOM 712 NH2 ARG A 48 -0.879 -3.948 13.034 1.00 0.00 N ATOM 0 H ARG A 48 1.896 0.916 7.901 1.00 0.00 H new ATOM 0 HA ARG A 48 0.210 0.342 10.268 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.574 -1.141 9.055 1.00 0.00 H new ATOM 0 HB3 ARG A 48 1.882 -1.525 10.619 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.342 -1.594 7.997 1.00 0.00 H new ATOM 0 HG3 ARG A 48 1.072 -2.994 8.756 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -1.058 -1.224 10.024 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.355 -2.782 9.277 1.00 0.00 H new ATOM 0 HE ARG A 48 0.671 -2.952 11.361 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.797 -2.809 10.713 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -3.228 -3.642 12.209 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.108 -4.023 13.282 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.592 -4.327 13.657 1.00 0.00 H new ATOM 726 N ARG A 49 2.768 2.142 10.094 1.00 0.00 N ATOM 727 CA ARG A 49 3.730 2.960 10.822 1.00 0.00 C ATOM 728 C ARG A 49 3.156 4.343 11.116 1.00 0.00 C ATOM 729 O ARG A 49 3.283 4.857 12.228 1.00 0.00 O ATOM 730 CB ARG A 49 5.027 3.094 10.021 1.00 0.00 C ATOM 731 CG ARG A 49 6.089 3.928 10.718 1.00 0.00 C ATOM 732 CD ARG A 49 5.978 5.398 10.344 1.00 0.00 C ATOM 733 NE ARG A 49 6.480 5.659 8.997 1.00 0.00 N ATOM 734 CZ ARG A 49 7.758 5.541 8.653 1.00 0.00 C ATOM 735 NH1 ARG A 49 8.658 5.166 9.552 1.00 0.00 N ATOM 736 NH2 ARG A 49 8.137 5.796 7.408 1.00 0.00 N ATOM 0 H ARG A 49 2.602 2.441 9.133 1.00 0.00 H new ATOM 0 HA ARG A 49 3.945 2.466 11.770 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.428 2.099 9.826 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.802 3.542 9.053 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.989 3.818 11.798 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.078 3.557 10.450 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.936 5.711 10.410 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.537 5.998 11.062 1.00 0.00 H new ATOM 0 HE ARG A 49 5.813 5.948 8.281 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.370 4.967 10.510 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.638 5.076 9.285 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.447 6.083 6.714 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.118 5.705 7.145 1.00 0.00 H new ATOM 750 N THR A 50 2.523 4.942 10.111 1.00 0.00 N ATOM 751 CA THR A 50 1.931 6.265 10.261 1.00 0.00 C ATOM 752 C THR A 50 0.409 6.185 10.297 1.00 0.00 C ATOM 753 O THR A 50 -0.272 7.206 10.389 1.00 0.00 O ATOM 754 CB THR A 50 2.358 7.204 9.117 1.00 0.00 C ATOM 755 OG1 THR A 50 1.493 7.026 7.989 1.00 0.00 O ATOM 756 CG2 THR A 50 3.798 6.936 8.705 1.00 0.00 C ATOM 0 H THR A 50 2.408 4.531 9.185 1.00 0.00 H new ATOM 0 HA THR A 50 2.293 6.669 11.207 1.00 0.00 H new ATOM 0 HB THR A 50 2.284 8.231 9.473 1.00 0.00 H new ATOM 0 HG1 THR A 50 1.860 7.504 7.216 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.077 7.611 7.896 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.457 7.100 9.558 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.893 5.904 8.366 1.00 0.00 H new ATOM 764 N GLN A 51 -0.117 4.967 10.226 1.00 0.00 N ATOM 765 CA GLN A 51 -1.559 4.755 10.251 1.00 0.00 C ATOM 766 C GLN A 51 -2.279 5.812 9.419 1.00 0.00 C ATOM 767 O GLN A 51 -3.435 6.143 9.681 1.00 0.00 O ATOM 768 CB GLN A 51 -2.075 4.785 11.691 1.00 0.00 C ATOM 769 CG GLN A 51 -1.997 6.158 12.337 1.00 0.00 C ATOM 770 CD GLN A 51 -2.551 6.171 13.748 1.00 0.00 C ATOM 771 OE1 GLN A 51 -2.989 5.143 14.265 1.00 0.00 O ATOM 772 NE2 GLN A 51 -2.534 7.339 14.380 1.00 0.00 N ATOM 0 H GLN A 51 0.434 4.112 10.151 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.765 3.776 9.819 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -3.110 4.445 11.704 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.500 4.078 12.289 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.958 6.488 12.355 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.548 6.874 11.728 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.162 8.166 13.913 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.893 7.409 15.332 1.00 0.00 H new ATOM 781 N LYS A 52 -1.587 6.339 8.414 1.00 0.00 N ATOM 782 CA LYS A 52 -2.159 7.358 7.542 1.00 0.00 C ATOM 783 C LYS A 52 -3.055 6.725 6.482 1.00 0.00 C ATOM 784 O LYS A 52 -2.990 5.520 6.239 1.00 0.00 O ATOM 785 CB LYS A 52 -1.046 8.165 6.869 1.00 0.00 C ATOM 786 CG LYS A 52 -0.498 9.285 7.736 1.00 0.00 C ATOM 787 CD LYS A 52 0.079 10.411 6.895 1.00 0.00 C ATOM 788 CE LYS A 52 0.730 11.478 7.762 1.00 0.00 C ATOM 789 NZ LYS A 52 1.852 12.157 7.056 1.00 0.00 N ATOM 0 H LYS A 52 -0.629 6.077 8.183 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.765 8.026 8.153 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.231 7.492 6.602 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.427 8.589 5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.292 9.675 8.372 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.274 8.890 8.396 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.815 10.007 6.200 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.712 10.861 6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.017 12.217 8.051 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.101 11.023 8.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 2.270 12.877 7.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.577 11.456 6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.494 12.613 6.193 1.00 0.00 H new ATOM 803 N PHE A 53 -3.889 7.546 5.852 1.00 0.00 N ATOM 804 CA PHE A 53 -4.798 7.067 4.818 1.00 0.00 C ATOM 805 C PHE A 53 -4.549 7.792 3.498 1.00 0.00 C ATOM 806 O PHE A 53 -4.596 9.019 3.432 1.00 0.00 O ATOM 807 CB PHE A 53 -6.251 7.263 5.254 1.00 0.00 C ATOM 808 CG PHE A 53 -7.251 6.734 4.267 1.00 0.00 C ATOM 809 CD1 PHE A 53 -7.459 5.370 4.135 1.00 0.00 C ATOM 810 CD2 PHE A 53 -7.982 7.600 3.469 1.00 0.00 C ATOM 811 CE1 PHE A 53 -8.378 4.880 3.227 1.00 0.00 C ATOM 812 CE2 PHE A 53 -8.903 7.115 2.560 1.00 0.00 C ATOM 813 CZ PHE A 53 -9.101 5.753 2.438 1.00 0.00 C ATOM 0 H PHE A 53 -3.954 8.546 6.040 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.612 6.003 4.670 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.404 6.769 6.213 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.435 8.326 5.410 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.896 4.682 4.749 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.830 8.666 3.559 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.531 3.815 3.134 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.468 7.800 1.945 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.819 5.372 1.727 1.00 0.00 H new ATOM 823 N GLY A 54 -4.285 7.021 2.447 1.00 0.00 N ATOM 824 CA GLY A 54 -4.032 7.605 1.143 1.00 0.00 C ATOM 825 C GLY A 54 -3.950 6.563 0.046 1.00 0.00 C ATOM 826 O GLY A 54 -4.591 5.514 0.126 1.00 0.00 O ATOM 0 H GLY A 54 -4.242 6.002 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.825 8.315 0.907 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -3.099 8.168 1.175 1.00 0.00 H new ATOM 830 N THR A 55 -3.159 6.850 -0.984 1.00 0.00 N ATOM 831 CA THR A 55 -2.998 5.930 -2.103 1.00 0.00 C ATOM 832 C THR A 55 -1.524 5.712 -2.426 1.00 0.00 C ATOM 833 O THR A 55 -0.734 6.655 -2.436 1.00 0.00 O ATOM 834 CB THR A 55 -3.717 6.447 -3.363 1.00 0.00 C ATOM 835 OG1 THR A 55 -3.369 5.639 -4.492 1.00 0.00 O ATOM 836 CG2 THR A 55 -3.350 7.898 -3.639 1.00 0.00 C ATOM 0 H THR A 55 -2.620 7.712 -1.066 1.00 0.00 H new ATOM 0 HA THR A 55 -3.446 4.983 -1.802 1.00 0.00 H new ATOM 0 HB THR A 55 -4.792 6.387 -3.191 1.00 0.00 H new ATOM 0 HG1 THR A 55 -3.832 5.973 -5.289 1.00 0.00 H new ATOM 0 HG21 THR A 55 -3.870 8.241 -4.534 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.643 8.515 -2.790 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.274 7.978 -3.792 1.00 0.00 H new ATOM 844 N PHE A 56 -1.161 4.461 -2.692 1.00 0.00 N ATOM 845 CA PHE A 56 0.219 4.119 -3.016 1.00 0.00 C ATOM 846 C PHE A 56 0.273 3.063 -4.117 1.00 0.00 C ATOM 847 O PHE A 56 -0.670 2.300 -4.327 1.00 0.00 O ATOM 848 CB PHE A 56 0.947 3.610 -1.770 1.00 0.00 C ATOM 849 CG PHE A 56 0.131 2.654 -0.948 1.00 0.00 C ATOM 850 CD1 PHE A 56 -0.867 3.120 -0.107 1.00 0.00 C ATOM 851 CD2 PHE A 56 0.362 1.289 -1.015 1.00 0.00 C ATOM 852 CE1 PHE A 56 -1.620 2.243 0.651 1.00 0.00 C ATOM 853 CE2 PHE A 56 -0.388 0.408 -0.260 1.00 0.00 C ATOM 854 CZ PHE A 56 -1.380 0.885 0.575 1.00 0.00 C ATOM 0 H PHE A 56 -1.803 3.668 -2.689 1.00 0.00 H new ATOM 0 HA PHE A 56 0.716 5.020 -3.376 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.871 3.118 -2.074 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.228 4.461 -1.150 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.059 4.181 -0.043 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.137 0.910 -1.665 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.395 2.619 1.302 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.199 -0.653 -0.323 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.966 0.198 1.167 1.00 0.00 H new ATOM 864 N PRO A 57 1.403 3.019 -4.838 1.00 0.00 N ATOM 865 CA PRO A 57 1.608 2.062 -5.929 1.00 0.00 C ATOM 866 C PRO A 57 1.758 0.630 -5.425 1.00 0.00 C ATOM 867 O PRO A 57 2.741 0.293 -4.768 1.00 0.00 O ATOM 868 CB PRO A 57 2.910 2.538 -6.579 1.00 0.00 C ATOM 869 CG PRO A 57 3.631 3.262 -5.495 1.00 0.00 C ATOM 870 CD PRO A 57 2.568 3.898 -4.643 1.00 0.00 C ATOM 0 HA PRO A 57 0.759 2.036 -6.612 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.496 1.698 -6.952 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.713 3.192 -7.429 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.243 2.577 -4.908 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.302 4.015 -5.908 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.866 3.943 -3.596 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.358 4.920 -4.959 1.00 0.00 H new ATOM 878 N GLY A 58 0.774 -0.208 -5.739 1.00 0.00 N ATOM 879 CA GLY A 58 0.816 -1.594 -5.310 1.00 0.00 C ATOM 880 C GLY A 58 2.045 -2.321 -5.817 1.00 0.00 C ATOM 881 O GLY A 58 2.357 -3.420 -5.361 1.00 0.00 O ATOM 0 H GLY A 58 -0.050 0.048 -6.282 1.00 0.00 H new ATOM 0 HA2 GLY A 58 0.797 -1.635 -4.221 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -0.078 -2.108 -5.664 1.00 0.00 H new ATOM 885 N ASN A 59 2.746 -1.707 -6.765 1.00 0.00 N ATOM 886 CA ASN A 59 3.947 -2.304 -7.337 1.00 0.00 C ATOM 887 C ASN A 59 5.081 -2.329 -6.316 1.00 0.00 C ATOM 888 O ASN A 59 6.112 -2.965 -6.534 1.00 0.00 O ATOM 889 CB ASN A 59 4.383 -1.530 -8.582 1.00 0.00 C ATOM 890 CG ASN A 59 3.430 -1.722 -9.746 1.00 0.00 C ATOM 891 OD1 ASN A 59 3.452 -2.754 -10.417 1.00 0.00 O ATOM 892 ND2 ASN A 59 2.586 -0.726 -9.990 1.00 0.00 N ATOM 0 H ASN A 59 2.503 -0.796 -7.153 1.00 0.00 H new ATOM 0 HA ASN A 59 3.714 -3.331 -7.619 1.00 0.00 H new ATOM 0 HB2 ASN A 59 4.450 -0.469 -8.342 1.00 0.00 H new ATOM 0 HB3 ASN A 59 5.381 -1.853 -8.876 1.00 0.00 H new ATOM 0 HD21 ASN A 59 1.921 -0.798 -10.760 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.603 0.111 -9.408 1.00 0.00 H new ATOM 899 N TYR A 60 4.882 -1.632 -5.203 1.00 0.00 N ATOM 900 CA TYR A 60 5.888 -1.572 -4.149 1.00 0.00 C ATOM 901 C TYR A 60 5.544 -2.530 -3.012 1.00 0.00 C ATOM 902 O TYR A 60 6.428 -3.027 -2.315 1.00 0.00 O ATOM 903 CB TYR A 60 6.008 -0.146 -3.610 1.00 0.00 C ATOM 904 CG TYR A 60 6.900 0.744 -4.447 1.00 0.00 C ATOM 905 CD1 TYR A 60 6.568 1.054 -5.761 1.00 0.00 C ATOM 906 CD2 TYR A 60 8.073 1.274 -3.925 1.00 0.00 C ATOM 907 CE1 TYR A 60 7.380 1.867 -6.529 1.00 0.00 C ATOM 908 CE2 TYR A 60 8.889 2.088 -4.685 1.00 0.00 C ATOM 909 CZ TYR A 60 8.539 2.381 -5.987 1.00 0.00 C ATOM 910 OH TYR A 60 9.351 3.191 -6.748 1.00 0.00 O ATOM 0 H TYR A 60 4.034 -1.101 -5.007 1.00 0.00 H new ATOM 0 HA TYR A 60 6.844 -1.873 -4.577 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.014 0.298 -3.556 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.397 -0.183 -2.592 1.00 0.00 H new ATOM 0 HD1 TYR A 60 5.661 0.653 -6.189 1.00 0.00 H new ATOM 0 HD2 TYR A 60 8.352 1.045 -2.907 1.00 0.00 H new ATOM 0 HE1 TYR A 60 7.108 2.098 -7.548 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.797 2.493 -4.263 1.00 0.00 H new ATOM 0 HH TYR A 60 10.126 3.469 -6.217 1.00 0.00 H new ATOM 920 N VAL A 61 4.252 -2.784 -2.832 1.00 0.00 N ATOM 921 CA VAL A 61 3.788 -3.683 -1.782 1.00 0.00 C ATOM 922 C VAL A 61 3.320 -5.012 -2.363 1.00 0.00 C ATOM 923 O VAL A 61 3.222 -5.169 -3.580 1.00 0.00 O ATOM 924 CB VAL A 61 2.638 -3.055 -0.972 1.00 0.00 C ATOM 925 CG1 VAL A 61 3.049 -1.696 -0.427 1.00 0.00 C ATOM 926 CG2 VAL A 61 1.386 -2.939 -1.829 1.00 0.00 C ATOM 0 H VAL A 61 3.508 -2.380 -3.400 1.00 0.00 H new ATOM 0 HA VAL A 61 4.635 -3.858 -1.119 1.00 0.00 H new ATOM 0 HB VAL A 61 2.414 -3.705 -0.127 1.00 0.00 H new ATOM 0 HG11 VAL A 61 2.224 -1.268 0.142 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.917 -1.812 0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 61 3.301 -1.033 -1.255 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.583 -2.493 -1.242 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.595 -2.310 -2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.082 -3.930 -2.166 1.00 0.00 H new ATOM 936 N ALA A 62 3.030 -5.966 -1.485 1.00 0.00 N ATOM 937 CA ALA A 62 2.569 -7.282 -1.911 1.00 0.00 C ATOM 938 C ALA A 62 1.667 -7.915 -0.856 1.00 0.00 C ATOM 939 O ALA A 62 1.805 -7.669 0.342 1.00 0.00 O ATOM 940 CB ALA A 62 3.755 -8.187 -2.206 1.00 0.00 C ATOM 0 H ALA A 62 3.106 -5.852 -0.474 1.00 0.00 H new ATOM 0 HA ALA A 62 1.986 -7.158 -2.823 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.396 -9.166 -2.523 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.359 -7.748 -3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.361 -8.297 -1.307 1.00 0.00 H new ATOM 946 N PRO A 63 0.721 -8.750 -1.310 1.00 0.00 N ATOM 947 CA PRO A 63 -0.223 -9.436 -0.422 1.00 0.00 C ATOM 948 C PRO A 63 0.454 -10.507 0.426 1.00 0.00 C ATOM 949 O PRO A 63 0.776 -11.590 -0.065 1.00 0.00 O ATOM 950 CB PRO A 63 -1.223 -10.072 -1.390 1.00 0.00 C ATOM 951 CG PRO A 63 -0.465 -10.242 -2.661 1.00 0.00 C ATOM 952 CD PRO A 63 0.498 -9.089 -2.726 1.00 0.00 C ATOM 0 HA PRO A 63 -0.679 -8.753 0.294 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.584 -11.029 -1.014 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -2.096 -9.435 -1.532 1.00 0.00 H new ATOM 0 HG2 PRO A 63 0.065 -11.194 -2.675 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.137 -10.238 -3.519 1.00 0.00 H new ATOM 0 HD2 PRO A 63 1.427 -9.369 -3.223 1.00 0.00 H new ATOM 0 HD3 PRO A 63 0.081 -8.248 -3.280 1.00 0.00 H new ATOM 960 N VAL A 64 0.668 -10.199 1.701 1.00 0.00 N ATOM 961 CA VAL A 64 1.305 -11.137 2.618 1.00 0.00 C ATOM 962 C VAL A 64 0.328 -12.218 3.065 1.00 0.00 C ATOM 963 O VAL A 64 0.735 -13.298 3.494 1.00 0.00 O ATOM 964 CB VAL A 64 1.861 -10.417 3.861 1.00 0.00 C ATOM 965 CG1 VAL A 64 0.858 -9.398 4.381 1.00 0.00 C ATOM 966 CG2 VAL A 64 2.220 -11.424 4.943 1.00 0.00 C ATOM 0 H VAL A 64 0.410 -9.307 2.123 1.00 0.00 H new ATOM 0 HA VAL A 64 2.130 -11.599 2.076 1.00 0.00 H new ATOM 0 HB VAL A 64 2.769 -9.885 3.576 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.268 -8.899 5.259 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.655 -8.659 3.606 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -0.069 -9.905 4.651 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.611 -10.898 5.814 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.330 -11.985 5.227 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.976 -12.111 4.564 1.00 0.00 H new ATOM 976 N SER A 65 -0.963 -11.921 2.961 1.00 0.00 N ATOM 977 CA SER A 65 -2.000 -12.867 3.357 1.00 0.00 C ATOM 978 C SER A 65 -1.626 -14.287 2.945 1.00 0.00 C ATOM 979 O SER A 65 -1.815 -15.237 3.704 1.00 0.00 O ATOM 980 CB SER A 65 -3.341 -12.478 2.732 1.00 0.00 C ATOM 981 OG SER A 65 -4.249 -13.566 2.756 1.00 0.00 O ATOM 0 H SER A 65 -1.316 -11.033 2.606 1.00 0.00 H new ATOM 0 HA SER A 65 -2.091 -12.835 4.443 1.00 0.00 H new ATOM 0 HB2 SER A 65 -3.767 -11.633 3.273 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.186 -12.152 1.703 1.00 0.00 H new ATOM 0 HG SER A 65 -5.099 -13.292 2.352 1.00 0.00 H new