USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0782 K(o=-0.078,f=-0.67) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -155:sc= -0.126 (180deg=-0.481) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 30:sc= -0.638 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.237 K(o=-0.24,f=-0.81) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot 130:sc= -0.125 USER MOD Single : A 47 HIS : no HD1:sc= 0.0931 K(o=0.093,f=-0.83) USER MOD Single : A 48 HIS : no HD1:sc= -0.506 X(o=-0.51,f=-0.057) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0566 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.778 -8.250 -8.476 1.00 0.00 N ATOM 60 CA GLY A 7 5.711 -8.163 -7.496 1.00 0.00 C ATOM 61 C GLY A 7 4.363 -8.550 -8.070 1.00 0.00 C ATOM 62 O GLY A 7 4.268 -8.956 -9.229 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.943 -8.813 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.659 -7.145 -7.110 1.00 0.00 H new ATOM 66 N ARG A 8 3.318 -8.426 -7.259 1.00 0.00 N ATOM 67 CA ARG A 8 1.969 -8.769 -7.693 1.00 0.00 C ATOM 68 C ARG A 8 1.134 -7.511 -7.917 1.00 0.00 C ATOM 69 O ARG A 8 1.259 -6.518 -7.201 1.00 0.00 O ATOM 70 CB ARG A 8 1.290 -9.667 -6.657 1.00 0.00 C ATOM 71 CG ARG A 8 1.546 -11.149 -6.875 1.00 0.00 C ATOM 72 CD ARG A 8 1.381 -11.938 -5.586 1.00 0.00 C ATOM 73 NE ARG A 8 2.049 -13.236 -5.648 1.00 0.00 N ATOM 74 CZ ARG A 8 2.297 -13.986 -4.581 1.00 0.00 C ATOM 75 NH1 ARG A 8 1.935 -13.571 -3.375 1.00 0.00 N ATOM 76 NH2 ARG A 8 2.909 -15.156 -4.719 1.00 0.00 N ATOM 0 H ARG A 8 3.379 -8.091 -6.298 1.00 0.00 H new ATOM 0 HA ARG A 8 2.044 -9.308 -8.638 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.640 -9.389 -5.663 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.215 -9.485 -6.680 1.00 0.00 H new ATOM 0 HG2 ARG A 8 0.857 -11.532 -7.628 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.554 -11.292 -7.264 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.786 -11.362 -4.754 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.320 -12.086 -5.385 1.00 0.00 H new ATOM 0 HE ARG A 8 2.341 -13.585 -6.561 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.464 -12.673 -3.265 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.127 -14.150 -2.557 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.189 -15.479 -5.645 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.099 -15.732 -3.899 1.00 0.00 H new ATOM 90 N PRO A 9 0.261 -7.554 -8.934 1.00 0.00 N ATOM 91 CA PRO A 9 -0.612 -6.426 -9.276 1.00 0.00 C ATOM 92 C PRO A 9 -1.694 -6.193 -8.228 1.00 0.00 C ATOM 93 O PRO A 9 -2.456 -7.101 -7.896 1.00 0.00 O ATOM 94 CB PRO A 9 -1.238 -6.853 -10.606 1.00 0.00 C ATOM 95 CG PRO A 9 -1.188 -8.342 -10.587 1.00 0.00 C ATOM 96 CD PRO A 9 0.058 -8.705 -9.829 1.00 0.00 C ATOM 0 HA PRO A 9 -0.062 -5.486 -9.330 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.263 -6.492 -10.695 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.683 -6.449 -11.453 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.073 -8.756 -10.104 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.160 -8.744 -11.600 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.068 -9.632 -9.269 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.907 -8.849 -10.497 1.00 0.00 H new ATOM 104 N ALA A 10 -1.757 -4.970 -7.710 1.00 0.00 N ATOM 105 CA ALA A 10 -2.748 -4.618 -6.702 1.00 0.00 C ATOM 106 C ALA A 10 -3.321 -3.228 -6.958 1.00 0.00 C ATOM 107 O ALA A 10 -2.597 -2.308 -7.338 1.00 0.00 O ATOM 108 CB ALA A 10 -2.135 -4.689 -5.311 1.00 0.00 C ATOM 0 H ALA A 10 -1.133 -4.207 -7.973 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.565 -5.337 -6.765 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.887 -4.423 -4.568 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.779 -5.702 -5.121 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.299 -3.993 -5.246 1.00 0.00 H new ATOM 114 N ARG A 11 -4.626 -3.083 -6.748 1.00 0.00 N ATOM 115 CA ARG A 11 -5.296 -1.805 -6.959 1.00 0.00 C ATOM 116 C ARG A 11 -5.674 -1.164 -5.627 1.00 0.00 C ATOM 117 O ARG A 11 -6.097 -1.847 -4.695 1.00 0.00 O ATOM 118 CB ARG A 11 -6.547 -1.997 -7.817 1.00 0.00 C ATOM 119 CG ARG A 11 -7.237 -0.694 -8.188 1.00 0.00 C ATOM 120 CD ARG A 11 -8.261 -0.901 -9.294 1.00 0.00 C ATOM 121 NE ARG A 11 -9.559 -1.312 -8.767 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.640 -1.475 -9.522 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.578 -1.263 -10.829 1.00 0.00 N ATOM 124 NH2 ARG A 11 -11.787 -1.850 -8.969 1.00 0.00 N ATOM 0 H ARG A 11 -5.240 -3.834 -6.432 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.605 -1.142 -7.479 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.274 -2.526 -8.730 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.252 -2.631 -7.280 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.729 -0.278 -7.309 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.493 0.034 -8.511 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.376 0.024 -9.860 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.896 -1.657 -9.989 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.640 -1.483 -7.765 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.699 -0.974 -11.258 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.410 -1.389 -11.406 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.839 -2.013 -7.964 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.616 -1.975 -9.550 1.00 0.00 H new ATOM 138 N ALA A 12 -5.517 0.154 -5.545 1.00 0.00 N ATOM 139 CA ALA A 12 -5.842 0.887 -4.328 1.00 0.00 C ATOM 140 C ALA A 12 -7.339 1.162 -4.237 1.00 0.00 C ATOM 141 O ALA A 12 -7.899 1.893 -5.054 1.00 0.00 O ATOM 142 CB ALA A 12 -5.061 2.192 -4.273 1.00 0.00 C ATOM 0 H ALA A 12 -5.167 0.735 -6.307 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.559 0.270 -3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.314 2.729 -3.359 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.992 1.977 -4.284 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.317 2.806 -5.137 1.00 0.00 H new ATOM 148 N LYS A 13 -7.984 0.570 -3.237 1.00 0.00 N ATOM 149 CA LYS A 13 -9.418 0.750 -3.037 1.00 0.00 C ATOM 150 C LYS A 13 -9.714 2.113 -2.419 1.00 0.00 C ATOM 151 O LYS A 13 -10.706 2.757 -2.759 1.00 0.00 O ATOM 152 CB LYS A 13 -9.972 -0.359 -2.141 1.00 0.00 C ATOM 153 CG LYS A 13 -9.895 -1.741 -2.766 1.00 0.00 C ATOM 154 CD LYS A 13 -10.887 -2.699 -2.126 1.00 0.00 C ATOM 155 CE LYS A 13 -12.290 -2.497 -2.677 1.00 0.00 C ATOM 156 NZ LYS A 13 -12.543 -3.344 -3.876 1.00 0.00 N ATOM 0 H LYS A 13 -7.536 -0.039 -2.552 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.905 0.699 -4.011 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.421 -0.364 -1.200 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.011 -0.135 -1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.095 -1.669 -3.835 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.885 -2.135 -2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.569 -3.726 -2.304 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.894 -2.550 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.021 -2.734 -1.904 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.430 -1.448 -2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.510 -3.177 -4.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.862 -3.100 -4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.434 -4.347 -3.622 1.00 0.00 H new ATOM 170 N PHE A 14 -8.845 2.547 -1.512 1.00 0.00 N ATOM 171 CA PHE A 14 -9.014 3.834 -0.847 1.00 0.00 C ATOM 172 C PHE A 14 -7.706 4.620 -0.844 1.00 0.00 C ATOM 173 O PHE A 14 -6.634 4.063 -1.078 1.00 0.00 O ATOM 174 CB PHE A 14 -9.503 3.631 0.589 1.00 0.00 C ATOM 175 CG PHE A 14 -10.472 2.493 0.736 1.00 0.00 C ATOM 176 CD1 PHE A 14 -10.017 1.200 0.940 1.00 0.00 C ATOM 177 CD2 PHE A 14 -11.838 2.716 0.670 1.00 0.00 C ATOM 178 CE1 PHE A 14 -10.906 0.150 1.077 1.00 0.00 C ATOM 179 CE2 PHE A 14 -12.732 1.670 0.806 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.265 0.386 1.009 1.00 0.00 C ATOM 0 H PHE A 14 -8.017 2.027 -1.221 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.760 4.405 -1.400 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.644 3.452 1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.977 4.549 0.936 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.955 1.010 0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.208 3.718 0.511 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -10.538 -0.853 1.237 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -13.794 1.857 0.754 1.00 0.00 H new ATOM 0 HZ PHE A 14 -12.962 -0.432 1.114 1.00 0.00 H new ATOM 190 N ASP A 15 -7.804 5.918 -0.578 1.00 0.00 N ATOM 191 CA ASP A 15 -6.630 6.782 -0.544 1.00 0.00 C ATOM 192 C ASP A 15 -5.812 6.538 0.720 1.00 0.00 C ATOM 193 O ASP A 15 -6.350 6.529 1.828 1.00 0.00 O ATOM 194 CB ASP A 15 -7.048 8.251 -0.620 1.00 0.00 C ATOM 195 CG ASP A 15 -6.018 9.179 -0.007 1.00 0.00 C ATOM 196 OD1 ASP A 15 -4.848 9.138 -0.443 1.00 0.00 O ATOM 197 OD2 ASP A 15 -6.382 9.948 0.907 1.00 0.00 O ATOM 0 H ASP A 15 -8.684 6.395 -0.383 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.010 6.544 -1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.207 8.527 -1.662 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.001 8.381 -0.107 1.00 0.00 H new ATOM 202 N PHE A 16 -4.509 6.340 0.548 1.00 0.00 N ATOM 203 CA PHE A 16 -3.617 6.094 1.675 1.00 0.00 C ATOM 204 C PHE A 16 -2.513 7.145 1.734 1.00 0.00 C ATOM 205 O PHE A 16 -1.729 7.292 0.797 1.00 0.00 O ATOM 206 CB PHE A 16 -3.002 4.697 1.570 1.00 0.00 C ATOM 207 CG PHE A 16 -2.123 4.340 2.734 1.00 0.00 C ATOM 208 CD1 PHE A 16 -0.801 4.754 2.773 1.00 0.00 C ATOM 209 CD2 PHE A 16 -2.618 3.591 3.789 1.00 0.00 C ATOM 210 CE1 PHE A 16 0.010 4.426 3.843 1.00 0.00 C ATOM 211 CE2 PHE A 16 -1.812 3.261 4.862 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.496 3.680 4.889 1.00 0.00 C ATOM 0 H PHE A 16 -4.047 6.345 -0.362 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.204 6.157 2.591 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.802 3.961 1.490 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.418 4.634 0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.400 5.339 1.959 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.646 3.261 3.773 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.039 4.753 3.861 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.210 2.676 5.678 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.136 3.425 5.727 1.00 0.00 H new ATOM 222 N LYS A 17 -2.459 7.875 2.843 1.00 0.00 N ATOM 223 CA LYS A 17 -1.452 8.913 3.028 1.00 0.00 C ATOM 224 C LYS A 17 -0.270 8.387 3.835 1.00 0.00 C ATOM 225 O LYS A 17 -0.417 8.014 4.999 1.00 0.00 O ATOM 226 CB LYS A 17 -2.064 10.126 3.732 1.00 0.00 C ATOM 227 CG LYS A 17 -1.074 11.253 3.973 1.00 0.00 C ATOM 228 CD LYS A 17 -1.477 12.104 5.166 1.00 0.00 C ATOM 229 CE LYS A 17 -0.738 13.434 5.177 1.00 0.00 C ATOM 230 NZ LYS A 17 0.584 13.328 5.854 1.00 0.00 N ATOM 0 H LYS A 17 -3.101 7.767 3.628 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.092 9.214 2.044 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.893 10.503 3.133 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.480 9.809 4.688 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.081 10.836 4.141 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.011 11.879 3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.552 12.284 5.140 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.267 11.562 6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.595 13.779 4.153 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.346 14.183 5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.056 14.255 5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.446 13.024 6.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.174 12.632 5.356 1.00 0.00 H new ATOM 244 N ALA A 18 0.903 8.360 3.210 1.00 0.00 N ATOM 245 CA ALA A 18 2.111 7.882 3.872 1.00 0.00 C ATOM 246 C ALA A 18 2.718 8.967 4.755 1.00 0.00 C ATOM 247 O ALA A 18 3.234 9.968 4.257 1.00 0.00 O ATOM 248 CB ALA A 18 3.125 7.408 2.842 1.00 0.00 C ATOM 0 H ALA A 18 1.042 8.664 2.246 1.00 0.00 H new ATOM 0 HA ALA A 18 1.838 7.041 4.510 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.022 7.054 3.350 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.696 6.596 2.256 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.385 8.234 2.181 1.00 0.00 H new ATOM 254 N GLN A 19 2.653 8.763 6.066 1.00 0.00 N ATOM 255 CA GLN A 19 3.196 9.725 7.017 1.00 0.00 C ATOM 256 C GLN A 19 4.701 9.885 6.830 1.00 0.00 C ATOM 257 O GLN A 19 5.222 11.001 6.824 1.00 0.00 O ATOM 258 CB GLN A 19 2.893 9.285 8.450 1.00 0.00 C ATOM 259 CG GLN A 19 3.347 7.868 8.760 1.00 0.00 C ATOM 260 CD GLN A 19 2.512 7.211 9.842 1.00 0.00 C ATOM 261 OE1 GLN A 19 1.286 7.323 9.851 1.00 0.00 O ATOM 262 NE2 GLN A 19 3.174 6.520 10.763 1.00 0.00 N ATOM 0 H GLN A 19 2.230 7.940 6.494 1.00 0.00 H new ATOM 0 HA GLN A 19 2.720 10.688 6.832 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.378 9.973 9.143 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.820 9.360 8.625 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.296 7.267 7.852 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.391 7.885 9.072 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.191 6.453 10.717 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.666 6.056 11.516 1.00 0.00 H new ATOM 271 N THR A 20 5.397 8.763 6.678 1.00 0.00 N ATOM 272 CA THR A 20 6.842 8.778 6.492 1.00 0.00 C ATOM 273 C THR A 20 7.269 7.789 5.413 1.00 0.00 C ATOM 274 O THR A 20 6.444 7.050 4.873 1.00 0.00 O ATOM 275 CB THR A 20 7.581 8.442 7.801 1.00 0.00 C ATOM 276 OG1 THR A 20 7.541 7.030 8.037 1.00 0.00 O ATOM 277 CG2 THR A 20 6.956 9.176 8.978 1.00 0.00 C ATOM 0 H THR A 20 4.982 7.831 6.680 1.00 0.00 H new ATOM 0 HA THR A 20 7.109 9.788 6.181 1.00 0.00 H new ATOM 0 HB THR A 20 8.618 8.764 7.701 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.014 6.824 8.870 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.494 8.923 9.892 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.014 10.251 8.808 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.912 8.880 9.078 1.00 0.00 H new ATOM 285 N LEU A 21 8.560 7.780 5.103 1.00 0.00 N ATOM 286 CA LEU A 21 9.097 6.880 4.088 1.00 0.00 C ATOM 287 C LEU A 21 8.640 5.446 4.335 1.00 0.00 C ATOM 288 O LEU A 21 8.126 4.782 3.434 1.00 0.00 O ATOM 289 CB LEU A 21 10.625 6.946 4.076 1.00 0.00 C ATOM 290 CG LEU A 21 11.312 6.375 2.835 1.00 0.00 C ATOM 291 CD1 LEU A 21 11.372 7.418 1.730 1.00 0.00 C ATOM 292 CD2 LEU A 21 12.709 5.879 3.179 1.00 0.00 C ATOM 0 H LEU A 21 9.255 8.386 5.540 1.00 0.00 H new ATOM 0 HA LEU A 21 8.718 7.200 3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.924 7.988 4.185 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.999 6.414 4.951 1.00 0.00 H new ATOM 0 HG LEU A 21 10.726 5.529 2.476 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.864 6.993 0.855 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.360 7.725 1.464 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.934 8.285 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.183 5.476 2.284 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.305 6.707 3.563 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.642 5.098 3.937 1.00 0.00 H new ATOM 304 N LYS A 22 8.830 4.973 5.562 1.00 0.00 N ATOM 305 CA LYS A 22 8.435 3.619 5.931 1.00 0.00 C ATOM 306 C LYS A 22 7.169 3.201 5.190 1.00 0.00 C ATOM 307 O LYS A 22 7.077 2.084 4.682 1.00 0.00 O ATOM 308 CB LYS A 22 8.209 3.525 7.442 1.00 0.00 C ATOM 309 CG LYS A 22 8.504 2.150 8.016 1.00 0.00 C ATOM 310 CD LYS A 22 8.081 2.052 9.473 1.00 0.00 C ATOM 311 CE LYS A 22 7.763 0.618 9.865 1.00 0.00 C ATOM 312 NZ LYS A 22 7.365 0.510 11.296 1.00 0.00 N ATOM 0 H LYS A 22 9.256 5.508 6.319 1.00 0.00 H new ATOM 0 HA LYS A 22 9.241 2.942 5.648 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.839 4.261 7.942 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.175 3.788 7.663 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.982 1.391 7.433 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.570 1.940 7.931 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.877 2.437 10.111 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.206 2.679 9.642 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.959 0.239 9.235 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.635 -0.010 9.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.156 -0.483 11.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.142 0.848 11.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.518 1.089 11.466 1.00 0.00 H new ATOM 326 N GLU A 23 6.196 4.105 5.132 1.00 0.00 N ATOM 327 CA GLU A 23 4.936 3.829 4.452 1.00 0.00 C ATOM 328 C GLU A 23 4.913 4.470 3.068 1.00 0.00 C ATOM 329 O GLU A 23 5.669 5.402 2.790 1.00 0.00 O ATOM 330 CB GLU A 23 3.759 4.342 5.284 1.00 0.00 C ATOM 331 CG GLU A 23 3.249 3.337 6.302 1.00 0.00 C ATOM 332 CD GLU A 23 2.210 3.927 7.236 1.00 0.00 C ATOM 333 OE1 GLU A 23 2.204 5.163 7.412 1.00 0.00 O ATOM 334 OE2 GLU A 23 1.402 3.152 7.789 1.00 0.00 O ATOM 0 H GLU A 23 6.256 5.035 5.548 1.00 0.00 H new ATOM 0 HA GLU A 23 4.845 2.749 4.334 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.061 5.251 5.804 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.943 4.614 4.614 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.819 2.483 5.779 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.088 2.962 6.888 1.00 0.00 H new ATOM 341 N LEU A 24 4.041 3.964 2.203 1.00 0.00 N ATOM 342 CA LEU A 24 3.918 4.487 0.846 1.00 0.00 C ATOM 343 C LEU A 24 2.479 4.896 0.548 1.00 0.00 C ATOM 344 O LEU A 24 1.525 4.206 0.907 1.00 0.00 O ATOM 345 CB LEU A 24 4.383 3.440 -0.168 1.00 0.00 C ATOM 346 CG LEU A 24 3.984 3.691 -1.623 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.058 4.495 -2.340 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.731 2.374 -2.342 1.00 0.00 C ATOM 0 H LEU A 24 3.409 3.193 2.417 1.00 0.00 H new ATOM 0 HA LEU A 24 4.551 5.370 0.764 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.470 3.371 -0.117 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.988 2.470 0.134 1.00 0.00 H new ATOM 0 HG LEU A 24 3.060 4.269 -1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.757 4.664 -3.374 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.190 5.454 -1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.998 3.944 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.448 2.572 -3.376 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.638 1.769 -2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.926 1.836 -1.842 1.00 0.00 H new ATOM 360 N PRO A 25 2.318 6.044 -0.126 1.00 0.00 N ATOM 361 CA PRO A 25 0.999 6.570 -0.490 1.00 0.00 C ATOM 362 C PRO A 25 0.316 5.730 -1.564 1.00 0.00 C ATOM 363 O PRO A 25 0.978 5.056 -2.354 1.00 0.00 O ATOM 364 CB PRO A 25 1.311 7.970 -1.025 1.00 0.00 C ATOM 365 CG PRO A 25 2.720 7.889 -1.502 1.00 0.00 C ATOM 366 CD PRO A 25 3.411 6.917 -0.586 1.00 0.00 C ATOM 0 HA PRO A 25 0.311 6.565 0.355 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.634 8.244 -1.834 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.199 8.725 -0.247 1.00 0.00 H new ATOM 0 HG2 PRO A 25 2.763 7.549 -2.537 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.201 8.867 -1.468 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.183 6.352 -1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.896 7.426 0.247 1.00 0.00 H new ATOM 374 N LEU A 26 -1.011 5.774 -1.587 1.00 0.00 N ATOM 375 CA LEU A 26 -1.785 5.016 -2.565 1.00 0.00 C ATOM 376 C LEU A 26 -3.071 5.751 -2.929 1.00 0.00 C ATOM 377 O LEU A 26 -3.964 5.907 -2.097 1.00 0.00 O ATOM 378 CB LEU A 26 -2.116 3.627 -2.017 1.00 0.00 C ATOM 379 CG LEU A 26 -0.920 2.723 -1.715 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.347 1.541 -0.859 1.00 0.00 C ATOM 381 CD2 LEU A 26 -0.275 2.242 -3.007 1.00 0.00 C ATOM 0 H LEU A 26 -1.574 6.326 -0.940 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.181 4.910 -3.466 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.695 3.748 -1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.758 3.118 -2.736 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.183 3.302 -1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.483 0.909 -0.654 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.762 1.904 0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.103 0.962 -1.390 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.574 1.600 -2.773 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.004 1.680 -3.591 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.068 3.101 -3.584 1.00 0.00 H new ATOM 393 N GLN A 27 -3.158 6.199 -4.177 1.00 0.00 N ATOM 394 CA GLN A 27 -4.336 6.915 -4.651 1.00 0.00 C ATOM 395 C GLN A 27 -5.436 5.943 -5.063 1.00 0.00 C ATOM 396 O GLN A 27 -5.163 4.880 -5.621 1.00 0.00 O ATOM 397 CB GLN A 27 -3.969 7.818 -5.831 1.00 0.00 C ATOM 398 CG GLN A 27 -5.163 8.224 -6.680 1.00 0.00 C ATOM 399 CD GLN A 27 -4.961 9.559 -7.370 1.00 0.00 C ATOM 400 OE1 GLN A 27 -4.055 9.717 -8.189 1.00 0.00 O ATOM 401 NE2 GLN A 27 -5.807 10.529 -7.042 1.00 0.00 N ATOM 0 H GLN A 27 -2.427 6.079 -4.878 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.709 7.531 -3.833 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.481 8.716 -5.453 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.244 7.302 -6.461 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.348 7.456 -7.431 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.051 8.275 -6.050 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.543 10.354 -6.358 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.720 11.449 -7.474 1.00 0.00 H new ATOM 410 N LYS A 28 -6.681 6.313 -4.784 1.00 0.00 N ATOM 411 CA LYS A 28 -7.824 5.474 -5.126 1.00 0.00 C ATOM 412 C LYS A 28 -7.813 5.117 -6.609 1.00 0.00 C ATOM 413 O LYS A 28 -8.144 5.943 -7.459 1.00 0.00 O ATOM 414 CB LYS A 28 -9.131 6.188 -4.773 1.00 0.00 C ATOM 415 CG LYS A 28 -10.374 5.392 -5.129 1.00 0.00 C ATOM 416 CD LYS A 28 -11.638 6.094 -4.660 1.00 0.00 C ATOM 417 CE LYS A 28 -12.820 5.775 -5.563 1.00 0.00 C ATOM 418 NZ LYS A 28 -12.634 6.324 -6.935 1.00 0.00 N ATOM 0 H LYS A 28 -6.925 7.189 -4.322 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.752 4.553 -4.548 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.141 6.403 -3.704 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.163 7.147 -5.291 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.417 5.246 -6.208 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.316 4.403 -4.675 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.867 5.790 -3.638 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.472 7.171 -4.643 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.953 4.695 -5.619 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.731 6.186 -5.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.563 6.472 -7.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.128 7.231 -6.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.081 5.653 -7.506 1.00 0.00 H new ATOM 432 N GLY A 29 -7.430 3.881 -6.913 1.00 0.00 N ATOM 433 CA GLY A 29 -7.384 3.437 -8.294 1.00 0.00 C ATOM 434 C GLY A 29 -5.979 3.448 -8.861 1.00 0.00 C ATOM 435 O GLY A 29 -5.776 3.780 -10.029 1.00 0.00 O ATOM 0 H GLY A 29 -7.151 3.179 -6.228 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.792 2.428 -8.362 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.022 4.080 -8.900 1.00 0.00 H new ATOM 439 N ASP A 30 -5.005 3.087 -8.032 1.00 0.00 N ATOM 440 CA ASP A 30 -3.611 3.058 -8.457 1.00 0.00 C ATOM 441 C ASP A 30 -3.090 1.625 -8.515 1.00 0.00 C ATOM 442 O ASP A 30 -3.422 0.799 -7.665 1.00 0.00 O ATOM 443 CB ASP A 30 -2.748 3.888 -7.505 1.00 0.00 C ATOM 444 CG ASP A 30 -2.751 5.363 -7.858 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.806 5.864 -8.302 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.700 6.015 -7.690 1.00 0.00 O ATOM 0 H ASP A 30 -5.156 2.810 -7.062 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.553 3.488 -9.457 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.111 3.761 -6.485 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.724 3.514 -7.528 1.00 0.00 H new ATOM 451 N ILE A 31 -2.275 1.338 -9.525 1.00 0.00 N ATOM 452 CA ILE A 31 -1.710 0.005 -9.694 1.00 0.00 C ATOM 453 C ILE A 31 -0.325 -0.089 -9.062 1.00 0.00 C ATOM 454 O ILE A 31 0.602 0.613 -9.465 1.00 0.00 O ATOM 455 CB ILE A 31 -1.610 -0.379 -11.182 1.00 0.00 C ATOM 456 CG1 ILE A 31 -2.988 -0.312 -11.842 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.012 -1.770 -11.330 1.00 0.00 C ATOM 458 CD1 ILE A 31 -3.967 -1.331 -11.302 1.00 0.00 C ATOM 0 H ILE A 31 -1.992 2.010 -10.238 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.384 -0.690 -9.192 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.954 0.333 -11.683 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.401 0.687 -11.701 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.875 -0.462 -12.916 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.948 -2.028 -12.387 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.014 -1.786 -10.891 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.645 -2.495 -10.818 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.923 -1.225 -11.816 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.575 -2.335 -11.467 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.109 -1.168 -10.234 1.00 0.00 H new ATOM 470 N VAL A 32 -0.192 -0.962 -8.069 1.00 0.00 N ATOM 471 CA VAL A 32 1.081 -1.151 -7.382 1.00 0.00 C ATOM 472 C VAL A 32 1.541 -2.602 -7.466 1.00 0.00 C ATOM 473 O VAL A 32 0.730 -3.512 -7.646 1.00 0.00 O ATOM 474 CB VAL A 32 0.986 -0.739 -5.901 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.663 0.742 -5.778 1.00 0.00 C ATOM 476 CG2 VAL A 32 -0.056 -1.582 -5.180 1.00 0.00 C ATOM 0 H VAL A 32 -0.950 -1.550 -7.722 1.00 0.00 H new ATOM 0 HA VAL A 32 1.809 -0.513 -7.883 1.00 0.00 H new ATOM 0 HB VAL A 32 1.953 -0.915 -5.430 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.600 1.014 -4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.448 1.327 -6.258 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.291 0.948 -6.264 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.110 -1.278 -4.135 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.029 -1.439 -5.651 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.224 -2.634 -5.238 1.00 0.00 H new ATOM 486 N TYR A 33 2.846 -2.811 -7.336 1.00 0.00 N ATOM 487 CA TYR A 33 3.415 -4.152 -7.399 1.00 0.00 C ATOM 488 C TYR A 33 4.002 -4.559 -6.051 1.00 0.00 C ATOM 489 O TYR A 33 4.963 -3.956 -5.572 1.00 0.00 O ATOM 490 CB TYR A 33 4.495 -4.220 -8.480 1.00 0.00 C ATOM 491 CG TYR A 33 3.962 -4.585 -9.847 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.651 -5.901 -10.164 1.00 0.00 C ATOM 493 CD2 TYR A 33 3.769 -3.613 -10.821 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.164 -6.239 -11.412 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.282 -3.941 -12.071 1.00 0.00 C ATOM 496 CZ TYR A 33 2.981 -5.256 -12.362 1.00 0.00 C ATOM 497 OH TYR A 33 2.496 -5.588 -13.606 1.00 0.00 O ATOM 0 H TYR A 33 3.530 -2.069 -7.186 1.00 0.00 H new ATOM 0 HA TYR A 33 2.614 -4.847 -7.651 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.997 -3.255 -8.541 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.247 -4.952 -8.185 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.792 -6.673 -9.422 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.004 -2.583 -10.597 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.928 -7.267 -11.642 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.138 -3.173 -12.816 1.00 0.00 H new ATOM 0 HH TYR A 33 2.425 -4.780 -14.156 1.00 0.00 H new ATOM 507 N ILE A 34 3.417 -5.587 -5.444 1.00 0.00 N ATOM 508 CA ILE A 34 3.882 -6.076 -4.153 1.00 0.00 C ATOM 509 C ILE A 34 4.968 -7.133 -4.324 1.00 0.00 C ATOM 510 O ILE A 34 4.743 -8.176 -4.938 1.00 0.00 O ATOM 511 CB ILE A 34 2.727 -6.673 -3.327 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.595 -5.654 -3.184 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.226 -7.115 -1.960 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.238 -6.285 -2.961 1.00 0.00 C ATOM 0 H ILE A 34 2.620 -6.097 -5.826 1.00 0.00 H new ATOM 0 HA ILE A 34 4.293 -5.218 -3.621 1.00 0.00 H new ATOM 0 HB ILE A 34 2.340 -7.548 -3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.819 -4.989 -2.350 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.557 -5.037 -4.082 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.398 -7.535 -1.389 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.002 -7.871 -2.083 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.636 -6.257 -1.428 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.516 -5.503 -2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.008 -6.928 -3.806 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.259 -6.879 -2.047 1.00 0.00 H new ATOM 526 N TYR A 35 6.147 -6.857 -3.776 1.00 0.00 N ATOM 527 CA TYR A 35 7.269 -7.783 -3.868 1.00 0.00 C ATOM 528 C TYR A 35 7.250 -8.778 -2.712 1.00 0.00 C ATOM 529 O TYR A 35 7.499 -9.970 -2.897 1.00 0.00 O ATOM 530 CB TYR A 35 8.592 -7.016 -3.875 1.00 0.00 C ATOM 531 CG TYR A 35 8.629 -5.882 -4.875 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.368 -6.108 -6.221 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.925 -4.585 -4.473 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.402 -5.076 -7.138 1.00 0.00 C ATOM 535 CE2 TYR A 35 8.959 -3.546 -5.383 1.00 0.00 C ATOM 536 CZ TYR A 35 8.698 -3.797 -6.714 1.00 0.00 C ATOM 537 OH TYR A 35 8.732 -2.765 -7.625 1.00 0.00 O ATOM 0 H TYR A 35 6.350 -5.999 -3.263 1.00 0.00 H new ATOM 0 HA TYR A 35 7.174 -8.337 -4.802 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.776 -6.616 -2.878 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.403 -7.710 -4.095 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.135 -7.108 -6.556 1.00 0.00 H new ATOM 0 HD2 TYR A 35 9.132 -4.386 -3.432 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.198 -5.269 -8.181 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.189 -2.543 -5.054 1.00 0.00 H new ATOM 0 HH TYR A 35 8.105 -2.952 -8.355 1.00 0.00 H new ATOM 547 N LYS A 36 6.954 -8.280 -1.516 1.00 0.00 N ATOM 548 CA LYS A 36 6.900 -9.122 -0.327 1.00 0.00 C ATOM 549 C LYS A 36 5.682 -8.783 0.526 1.00 0.00 C ATOM 550 O LYS A 36 5.010 -7.779 0.291 1.00 0.00 O ATOM 551 CB LYS A 36 8.177 -8.955 0.499 1.00 0.00 C ATOM 552 CG LYS A 36 8.416 -7.530 0.968 1.00 0.00 C ATOM 553 CD LYS A 36 9.793 -7.372 1.592 1.00 0.00 C ATOM 554 CE LYS A 36 9.844 -7.974 2.989 1.00 0.00 C ATOM 555 NZ LYS A 36 11.214 -8.436 3.343 1.00 0.00 N ATOM 0 H LYS A 36 6.748 -7.296 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 36 6.817 -10.159 -0.651 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.126 -9.611 1.368 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.030 -9.281 -0.096 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.317 -6.847 0.124 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.652 -7.252 1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.538 -7.854 0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.053 -6.314 1.641 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.511 -7.233 3.716 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.151 -8.813 3.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.207 -8.840 4.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.522 -9.161 2.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.871 -7.630 3.311 1.00 0.00 H new ATOM 569 N GLN A 37 5.405 -9.625 1.516 1.00 0.00 N ATOM 570 CA GLN A 37 4.268 -9.412 2.404 1.00 0.00 C ATOM 571 C GLN A 37 4.735 -9.150 3.832 1.00 0.00 C ATOM 572 O GLN A 37 5.125 -10.074 4.547 1.00 0.00 O ATOM 573 CB GLN A 37 3.337 -10.625 2.373 1.00 0.00 C ATOM 574 CG GLN A 37 2.254 -10.588 3.440 1.00 0.00 C ATOM 575 CD GLN A 37 1.606 -11.940 3.661 1.00 0.00 C ATOM 576 OE1 GLN A 37 1.803 -12.871 2.880 1.00 0.00 O ATOM 577 NE2 GLN A 37 0.828 -12.056 4.731 1.00 0.00 N ATOM 0 H GLN A 37 5.952 -10.461 1.724 1.00 0.00 H new ATOM 0 HA GLN A 37 3.723 -8.536 2.053 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.867 -10.687 1.392 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.930 -11.531 2.500 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.685 -10.238 4.378 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.490 -9.866 3.152 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.692 -11.258 5.352 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.366 -12.943 4.932 1.00 0.00 H new ATOM 586 N ILE A 38 4.692 -7.887 4.241 1.00 0.00 N ATOM 587 CA ILE A 38 5.109 -7.504 5.584 1.00 0.00 C ATOM 588 C ILE A 38 4.378 -8.324 6.641 1.00 0.00 C ATOM 589 O ILE A 38 4.986 -9.131 7.345 1.00 0.00 O ATOM 590 CB ILE A 38 4.858 -6.008 5.847 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.682 -5.152 4.883 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.191 -5.660 7.290 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.175 -5.260 5.105 1.00 0.00 C ATOM 0 H ILE A 38 4.372 -7.111 3.661 1.00 0.00 H new ATOM 0 HA ILE A 38 6.179 -7.701 5.650 1.00 0.00 H new ATOM 0 HB ILE A 38 3.802 -5.797 5.678 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.453 -5.448 3.860 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.382 -4.109 4.988 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.008 -4.599 7.460 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.564 -6.248 7.960 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.240 -5.883 7.485 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.696 -4.627 4.387 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.417 -4.936 6.117 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.489 -6.295 4.971 1.00 0.00 H new ATOM 605 N ASP A 39 3.071 -8.114 6.746 1.00 0.00 N ATOM 606 CA ASP A 39 2.255 -8.836 7.715 1.00 0.00 C ATOM 607 C ASP A 39 0.971 -9.349 7.071 1.00 0.00 C ATOM 608 O ASP A 39 0.745 -9.154 5.877 1.00 0.00 O ATOM 609 CB ASP A 39 1.919 -7.933 8.904 1.00 0.00 C ATOM 610 CG ASP A 39 3.015 -7.921 9.950 1.00 0.00 C ATOM 611 OD1 ASP A 39 4.150 -7.522 9.616 1.00 0.00 O ATOM 612 OD2 ASP A 39 2.739 -8.313 11.104 1.00 0.00 O ATOM 0 H ASP A 39 2.553 -7.449 6.171 1.00 0.00 H new ATOM 0 HA ASP A 39 2.829 -9.692 8.069 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.749 -6.917 8.548 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.989 -8.270 9.361 1.00 0.00 H new ATOM 617 N GLN A 40 0.136 -10.006 7.869 1.00 0.00 N ATOM 618 CA GLN A 40 -1.124 -10.548 7.375 1.00 0.00 C ATOM 619 C GLN A 40 -2.066 -9.429 6.943 1.00 0.00 C ATOM 620 O GLN A 40 -3.039 -9.665 6.228 1.00 0.00 O ATOM 621 CB GLN A 40 -1.791 -11.406 8.451 1.00 0.00 C ATOM 622 CG GLN A 40 -3.220 -11.803 8.114 1.00 0.00 C ATOM 623 CD GLN A 40 -3.874 -12.616 9.213 1.00 0.00 C ATOM 624 OE1 GLN A 40 -3.391 -12.654 10.345 1.00 0.00 O ATOM 625 NE2 GLN A 40 -4.980 -13.273 8.885 1.00 0.00 N ATOM 0 H GLN A 40 0.309 -10.176 8.860 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.907 -11.171 6.507 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.199 -12.308 8.603 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.787 -10.859 9.394 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.809 -10.904 7.932 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.224 -12.380 7.189 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.346 -13.214 7.935 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.464 -13.837 9.583 1.00 0.00 H new ATOM 634 N ASN A 41 -1.771 -8.211 7.384 1.00 0.00 N ATOM 635 CA ASN A 41 -2.593 -7.055 7.044 1.00 0.00 C ATOM 636 C ASN A 41 -1.738 -5.931 6.465 1.00 0.00 C ATOM 637 O ASN A 41 -2.139 -4.767 6.472 1.00 0.00 O ATOM 638 CB ASN A 41 -3.343 -6.555 8.280 1.00 0.00 C ATOM 639 CG ASN A 41 -4.671 -7.262 8.475 1.00 0.00 C ATOM 640 OD1 ASN A 41 -4.722 -8.378 8.991 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.753 -6.613 8.061 1.00 0.00 N ATOM 0 H ASN A 41 -0.969 -7.998 7.977 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.316 -7.364 6.289 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.722 -6.704 9.163 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.515 -5.483 8.188 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.674 -7.039 8.165 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.663 -5.689 7.639 1.00 0.00 H new ATOM 648 N TRP A 42 -0.561 -6.288 5.965 1.00 0.00 N ATOM 649 CA TRP A 42 0.350 -5.310 5.382 1.00 0.00 C ATOM 650 C TRP A 42 1.063 -5.888 4.164 1.00 0.00 C ATOM 651 O TRP A 42 1.111 -7.104 3.981 1.00 0.00 O ATOM 652 CB TRP A 42 1.377 -4.856 6.421 1.00 0.00 C ATOM 653 CG TRP A 42 0.811 -3.917 7.444 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.242 -4.254 8.639 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.759 -2.489 7.361 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.161 -3.121 9.304 1.00 0.00 N ATOM 657 CE2 TRP A 42 0.146 -2.025 8.541 1.00 0.00 C ATOM 658 CE3 TRP A 42 1.172 -1.557 6.405 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.064 -0.671 8.788 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.963 -0.213 6.652 1.00 0.00 C ATOM 661 CH2 TRP A 42 0.350 0.220 7.835 1.00 0.00 C ATOM 0 H TRP A 42 -0.215 -7.247 5.951 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.237 -4.450 5.062 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.783 -5.732 6.927 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.208 -4.369 5.911 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.126 -5.263 9.007 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.615 -3.099 10.217 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.646 -1.881 5.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.537 -0.336 9.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.278 0.516 5.920 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.201 1.277 7.998 1.00 0.00 H new ATOM 672 N TYR A 43 1.614 -5.009 3.335 1.00 0.00 N ATOM 673 CA TYR A 43 2.323 -5.433 2.133 1.00 0.00 C ATOM 674 C TYR A 43 3.476 -4.486 1.818 1.00 0.00 C ATOM 675 O TYR A 43 3.621 -3.437 2.445 1.00 0.00 O ATOM 676 CB TYR A 43 1.361 -5.497 0.945 1.00 0.00 C ATOM 677 CG TYR A 43 0.582 -6.790 0.865 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.234 -8.012 0.758 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.807 -6.790 0.897 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.526 -9.196 0.684 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.524 -7.969 0.825 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.852 -9.169 0.719 1.00 0.00 C ATOM 683 OH TYR A 43 -1.561 -10.346 0.646 1.00 0.00 O ATOM 0 H TYR A 43 1.584 -3.999 3.473 1.00 0.00 H new ATOM 0 HA TYR A 43 2.733 -6.427 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.661 -4.664 1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.927 -5.366 0.023 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.313 -8.037 0.732 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.336 -5.852 0.980 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.049 -10.137 0.599 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.604 -7.951 0.852 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.221 -10.376 1.370 1.00 0.00 H new ATOM 693 N GLU A 44 4.294 -4.865 0.841 1.00 0.00 N ATOM 694 CA GLU A 44 5.436 -4.050 0.442 1.00 0.00 C ATOM 695 C GLU A 44 5.611 -4.064 -1.074 1.00 0.00 C ATOM 696 O GLU A 44 5.684 -5.125 -1.691 1.00 0.00 O ATOM 697 CB GLU A 44 6.712 -4.553 1.119 1.00 0.00 C ATOM 698 CG GLU A 44 7.981 -3.917 0.577 1.00 0.00 C ATOM 699 CD GLU A 44 8.245 -2.546 1.170 1.00 0.00 C ATOM 700 OE1 GLU A 44 7.345 -2.009 1.849 1.00 0.00 O ATOM 701 OE2 GLU A 44 9.352 -2.010 0.954 1.00 0.00 O ATOM 0 H GLU A 44 4.187 -5.730 0.312 1.00 0.00 H new ATOM 0 HA GLU A 44 5.246 -3.025 0.759 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.646 -4.357 2.189 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.776 -5.634 0.996 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.829 -4.569 0.788 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.906 -3.832 -0.507 1.00 0.00 H new ATOM 708 N GLY A 45 5.678 -2.876 -1.667 1.00 0.00 N ATOM 709 CA GLY A 45 5.843 -2.773 -3.105 1.00 0.00 C ATOM 710 C GLY A 45 6.488 -1.466 -3.523 1.00 0.00 C ATOM 711 O GLY A 45 7.176 -0.825 -2.729 1.00 0.00 O ATOM 0 H GLY A 45 5.621 -1.983 -1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.453 -3.605 -3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.870 -2.864 -3.587 1.00 0.00 H new ATOM 715 N GLU A 46 6.268 -1.072 -4.773 1.00 0.00 N ATOM 716 CA GLU A 46 6.836 0.166 -5.295 1.00 0.00 C ATOM 717 C GLU A 46 5.789 0.960 -6.071 1.00 0.00 C ATOM 718 O GLU A 46 4.991 0.393 -6.817 1.00 0.00 O ATOM 719 CB GLU A 46 8.034 -0.137 -6.197 1.00 0.00 C ATOM 720 CG GLU A 46 8.672 1.104 -6.798 1.00 0.00 C ATOM 721 CD GLU A 46 9.665 0.776 -7.896 1.00 0.00 C ATOM 722 OE1 GLU A 46 10.534 -0.092 -7.670 1.00 0.00 O ATOM 723 OE2 GLU A 46 9.573 1.386 -8.982 1.00 0.00 O ATOM 0 H GLU A 46 5.701 -1.592 -5.443 1.00 0.00 H new ATOM 0 HA GLU A 46 7.170 0.767 -4.449 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.784 -0.678 -5.621 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.714 -0.797 -7.003 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.892 1.751 -7.200 1.00 0.00 H new ATOM 0 HG3 GLU A 46 9.177 1.665 -6.012 1.00 0.00 H new ATOM 730 N HIS A 47 5.798 2.277 -5.888 1.00 0.00 N ATOM 731 CA HIS A 47 4.850 3.150 -6.570 1.00 0.00 C ATOM 732 C HIS A 47 5.529 4.438 -7.025 1.00 0.00 C ATOM 733 O HIS A 47 5.991 5.232 -6.205 1.00 0.00 O ATOM 734 CB HIS A 47 3.673 3.477 -5.651 1.00 0.00 C ATOM 735 CG HIS A 47 2.648 4.366 -6.284 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.413 5.660 -5.868 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.794 4.142 -7.310 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.458 6.192 -6.610 1.00 0.00 C ATOM 739 NE2 HIS A 47 1.066 5.292 -7.493 1.00 0.00 N ATOM 0 H HIS A 47 6.451 2.762 -5.273 1.00 0.00 H new ATOM 0 HA HIS A 47 4.478 2.625 -7.450 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.195 2.548 -5.342 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.050 3.957 -4.748 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.702 3.229 -7.879 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.065 7.193 -6.511 1.00 0.00 H new ATOM 0 HE2 HIS A 47 0.340 5.429 -8.197 1.00 0.00 H new ATOM 748 N HIS A 48 5.585 4.639 -8.338 1.00 0.00 N ATOM 749 CA HIS A 48 6.207 5.832 -8.903 1.00 0.00 C ATOM 750 C HIS A 48 7.604 6.041 -8.325 1.00 0.00 C ATOM 751 O HIS A 48 7.916 7.111 -7.803 1.00 0.00 O ATOM 752 CB HIS A 48 5.341 7.062 -8.632 1.00 0.00 C ATOM 753 CG HIS A 48 5.682 8.237 -9.496 1.00 0.00 C ATOM 754 ND1 HIS A 48 4.800 9.266 -9.750 1.00 0.00 N ATOM 755 CD2 HIS A 48 6.819 8.544 -10.165 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.379 10.154 -10.539 1.00 0.00 C ATOM 757 NE2 HIS A 48 6.604 9.739 -10.805 1.00 0.00 N ATOM 0 H HIS A 48 5.208 3.992 -9.030 1.00 0.00 H new ATOM 0 HA HIS A 48 6.295 5.690 -9.980 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.294 6.800 -8.786 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.448 7.348 -7.586 1.00 0.00 H new ATOM 0 HD2 HIS A 48 7.726 7.958 -10.190 1.00 0.00 H new ATOM 0 HE1 HIS A 48 4.927 11.064 -10.904 1.00 0.00 H new ATOM 0 HE2 HIS A 48 7.281 10.227 -11.391 1.00 0.00 H new ATOM 766 N GLY A 49 8.439 5.011 -8.420 1.00 0.00 N ATOM 767 CA GLY A 49 9.792 5.103 -7.902 1.00 0.00 C ATOM 768 C GLY A 49 9.824 5.347 -6.406 1.00 0.00 C ATOM 769 O GLY A 49 10.684 6.074 -5.907 1.00 0.00 O ATOM 0 H GLY A 49 8.203 4.115 -8.846 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.328 4.181 -8.128 1.00 0.00 H new ATOM 0 HA3 GLY A 49 10.318 5.911 -8.410 1.00 0.00 H new ATOM 773 N ARG A 50 8.884 4.741 -5.689 1.00 0.00 N ATOM 774 CA ARG A 50 8.806 4.898 -4.242 1.00 0.00 C ATOM 775 C ARG A 50 8.505 3.564 -3.564 1.00 0.00 C ATOM 776 O ARG A 50 7.441 2.979 -3.767 1.00 0.00 O ATOM 777 CB ARG A 50 7.730 5.922 -3.876 1.00 0.00 C ATOM 778 CG ARG A 50 7.955 6.587 -2.527 1.00 0.00 C ATOM 779 CD ARG A 50 7.065 7.808 -2.353 1.00 0.00 C ATOM 780 NE ARG A 50 7.640 8.998 -2.975 1.00 0.00 N ATOM 781 CZ ARG A 50 7.124 10.215 -2.848 1.00 0.00 C ATOM 782 NH1 ARG A 50 6.028 10.402 -2.126 1.00 0.00 N ATOM 783 NH2 ARG A 50 7.705 11.248 -3.445 1.00 0.00 N ATOM 0 H ARG A 50 8.165 4.136 -6.087 1.00 0.00 H new ATOM 0 HA ARG A 50 9.773 5.255 -3.889 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.694 6.690 -4.649 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.758 5.429 -3.871 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.754 5.872 -1.729 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.000 6.881 -2.435 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.086 7.608 -2.789 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.909 7.994 -1.290 1.00 0.00 H new ATOM 0 HE ARG A 50 8.484 8.888 -3.537 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.579 9.610 -1.666 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.634 11.338 -2.030 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.548 11.107 -4.002 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.308 12.183 -3.347 1.00 0.00 H new ATOM 797 N VAL A 51 9.450 3.088 -2.760 1.00 0.00 N ATOM 798 CA VAL A 51 9.287 1.824 -2.053 1.00 0.00 C ATOM 799 C VAL A 51 8.809 2.052 -0.623 1.00 0.00 C ATOM 800 O VAL A 51 9.417 2.810 0.132 1.00 0.00 O ATOM 801 CB VAL A 51 10.603 1.024 -2.021 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.413 -0.286 -1.272 1.00 0.00 C ATOM 803 CG2 VAL A 51 11.106 0.772 -3.435 1.00 0.00 C ATOM 0 H VAL A 51 10.337 3.559 -2.582 1.00 0.00 H new ATOM 0 HA VAL A 51 8.536 1.252 -2.598 1.00 0.00 H new ATOM 0 HB VAL A 51 11.353 1.611 -1.492 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.353 -0.838 -1.260 1.00 0.00 H new ATOM 0 HG12 VAL A 51 10.101 -0.078 -0.249 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.649 -0.882 -1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.036 0.206 -3.395 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.360 0.205 -3.991 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.283 1.725 -3.934 1.00 0.00 H new ATOM 813 N GLY A 52 7.716 1.390 -0.257 1.00 0.00 N ATOM 814 CA GLY A 52 7.175 1.533 1.082 1.00 0.00 C ATOM 815 C GLY A 52 6.157 0.460 1.414 1.00 0.00 C ATOM 816 O GLY A 52 5.714 -0.278 0.534 1.00 0.00 O ATOM 0 H GLY A 52 7.195 0.757 -0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.989 1.493 1.806 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.709 2.514 1.180 1.00 0.00 H new ATOM 820 N ILE A 53 5.787 0.372 2.688 1.00 0.00 N ATOM 821 CA ILE A 53 4.816 -0.619 3.133 1.00 0.00 C ATOM 822 C ILE A 53 3.425 -0.008 3.258 1.00 0.00 C ATOM 823 O ILE A 53 3.281 1.186 3.523 1.00 0.00 O ATOM 824 CB ILE A 53 5.219 -1.233 4.487 1.00 0.00 C ATOM 825 CG1 ILE A 53 5.127 -0.181 5.595 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.625 -1.809 4.411 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.903 -0.771 6.970 1.00 0.00 C ATOM 0 H ILE A 53 6.145 0.975 3.429 1.00 0.00 H new ATOM 0 HA ILE A 53 4.798 -1.405 2.378 1.00 0.00 H new ATOM 0 HB ILE A 53 4.529 -2.043 4.722 1.00 0.00 H new ATOM 0 HG12 ILE A 53 6.046 0.406 5.605 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.312 0.506 5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.895 -2.239 5.376 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.660 -2.584 3.646 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.329 -1.017 4.157 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.848 0.031 7.706 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.970 -1.334 6.977 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.730 -1.436 7.220 1.00 0.00 H new ATOM 839 N PHE A 54 2.402 -0.835 3.068 1.00 0.00 N ATOM 840 CA PHE A 54 1.021 -0.376 3.160 1.00 0.00 C ATOM 841 C PHE A 54 0.088 -1.529 3.522 1.00 0.00 C ATOM 842 O PHE A 54 0.376 -2.698 3.266 1.00 0.00 O ATOM 843 CB PHE A 54 0.581 0.254 1.837 1.00 0.00 C ATOM 844 CG PHE A 54 1.010 -0.528 0.628 1.00 0.00 C ATOM 845 CD1 PHE A 54 0.223 -1.556 0.136 1.00 0.00 C ATOM 846 CD2 PHE A 54 2.202 -0.234 -0.015 1.00 0.00 C ATOM 847 CE1 PHE A 54 0.615 -2.277 -0.976 1.00 0.00 C ATOM 848 CE2 PHE A 54 2.599 -0.951 -1.128 1.00 0.00 C ATOM 849 CZ PHE A 54 1.806 -1.975 -1.608 1.00 0.00 C ATOM 0 H PHE A 54 2.503 -1.826 2.849 1.00 0.00 H new ATOM 0 HA PHE A 54 0.966 0.375 3.948 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.505 0.348 1.832 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.989 1.263 1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.708 -1.797 0.627 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.827 0.564 0.358 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.009 -3.075 -1.350 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.529 -0.711 -1.622 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.116 -2.538 -2.476 1.00 0.00 H new ATOM 859 N PRO A 55 -1.057 -1.192 4.134 1.00 0.00 N ATOM 860 CA PRO A 55 -2.056 -2.183 4.545 1.00 0.00 C ATOM 861 C PRO A 55 -2.764 -2.821 3.355 1.00 0.00 C ATOM 862 O PRO A 55 -2.954 -2.183 2.319 1.00 0.00 O ATOM 863 CB PRO A 55 -3.044 -1.366 5.381 1.00 0.00 C ATOM 864 CG PRO A 55 -2.906 0.028 4.874 1.00 0.00 C ATOM 865 CD PRO A 55 -1.466 0.182 4.471 1.00 0.00 C ATOM 0 HA PRO A 55 -1.606 -3.015 5.086 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.063 -1.732 5.259 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.808 -1.426 6.443 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.569 0.202 4.027 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.175 0.751 5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.357 0.854 3.620 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.864 0.593 5.281 1.00 0.00 H new ATOM 873 N ARG A 56 -3.154 -4.082 3.509 1.00 0.00 N ATOM 874 CA ARG A 56 -3.842 -4.805 2.446 1.00 0.00 C ATOM 875 C ARG A 56 -5.297 -4.359 2.339 1.00 0.00 C ATOM 876 O ARG A 56 -5.856 -4.285 1.244 1.00 0.00 O ATOM 877 CB ARG A 56 -3.776 -6.312 2.701 1.00 0.00 C ATOM 878 CG ARG A 56 -4.718 -7.119 1.823 1.00 0.00 C ATOM 879 CD ARG A 56 -4.741 -8.584 2.230 1.00 0.00 C ATOM 880 NE ARG A 56 -5.270 -8.770 3.578 1.00 0.00 N ATOM 881 CZ ARG A 56 -5.395 -9.957 4.162 1.00 0.00 C ATOM 882 NH1 ARG A 56 -5.030 -11.057 3.518 1.00 0.00 N ATOM 883 NH2 ARG A 56 -5.885 -10.044 5.391 1.00 0.00 N ATOM 0 H ARG A 56 -3.005 -4.624 4.360 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.341 -4.580 1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.755 -6.656 2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.012 -6.506 3.747 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.724 -6.706 1.891 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.408 -7.034 0.781 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.348 -9.147 1.522 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.731 -8.990 2.178 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.560 -7.943 4.100 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.652 -10.993 2.573 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.127 -11.967 3.968 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.166 -9.199 5.889 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -5.981 -10.956 5.839 1.00 0.00 H new ATOM 897 N THR A 57 -5.906 -4.064 3.483 1.00 0.00 N ATOM 898 CA THR A 57 -7.297 -3.627 3.518 1.00 0.00 C ATOM 899 C THR A 57 -7.497 -2.362 2.691 1.00 0.00 C ATOM 900 O THR A 57 -8.628 -1.954 2.427 1.00 0.00 O ATOM 901 CB THR A 57 -7.766 -3.363 4.961 1.00 0.00 C ATOM 902 OG1 THR A 57 -6.665 -2.921 5.761 1.00 0.00 O ATOM 903 CG2 THR A 57 -8.372 -4.619 5.571 1.00 0.00 C ATOM 0 H THR A 57 -5.458 -4.120 4.398 1.00 0.00 H new ATOM 0 HA THR A 57 -7.893 -4.434 3.092 1.00 0.00 H new ATOM 0 HB THR A 57 -8.530 -2.586 4.935 1.00 0.00 H new ATOM 0 HG1 THR A 57 -6.972 -2.754 6.676 1.00 0.00 H new ATOM 0 HG21 THR A 57 -8.696 -4.409 6.590 1.00 0.00 H new ATOM 0 HG22 THR A 57 -9.229 -4.936 4.976 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.626 -5.413 5.584 1.00 0.00 H new ATOM 911 N TYR A 58 -6.392 -1.746 2.284 1.00 0.00 N ATOM 912 CA TYR A 58 -6.447 -0.526 1.488 1.00 0.00 C ATOM 913 C TYR A 58 -6.333 -0.841 0.000 1.00 0.00 C ATOM 914 O TYR A 58 -6.875 -0.123 -0.841 1.00 0.00 O ATOM 915 CB TYR A 58 -5.329 0.431 1.905 1.00 0.00 C ATOM 916 CG TYR A 58 -5.708 1.343 3.050 1.00 0.00 C ATOM 917 CD1 TYR A 58 -5.776 0.865 4.352 1.00 0.00 C ATOM 918 CD2 TYR A 58 -6.000 2.684 2.828 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.123 1.694 5.401 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.346 3.521 3.871 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.406 3.022 5.155 1.00 0.00 C ATOM 922 OH TYR A 58 -6.752 3.852 6.197 1.00 0.00 O ATOM 0 H TYR A 58 -5.448 -2.072 2.492 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.410 -0.049 1.667 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.452 -0.150 2.190 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.044 1.039 1.046 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.554 -0.174 4.548 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.956 3.078 1.823 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.173 1.305 6.407 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.568 4.561 3.682 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.919 4.755 5.855 1.00 0.00 H new ATOM 932 N ILE A 59 -5.625 -1.920 -0.318 1.00 0.00 N ATOM 933 CA ILE A 59 -5.441 -2.331 -1.704 1.00 0.00 C ATOM 934 C ILE A 59 -6.200 -3.621 -1.999 1.00 0.00 C ATOM 935 O ILE A 59 -6.740 -4.256 -1.094 1.00 0.00 O ATOM 936 CB ILE A 59 -3.952 -2.537 -2.037 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.397 -3.741 -1.272 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.157 -1.282 -1.708 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.578 -5.055 -2.000 1.00 0.00 C ATOM 0 H ILE A 59 -5.170 -2.525 0.366 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.836 -1.529 -2.327 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.858 -2.734 -3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.335 -3.583 -1.083 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.888 -3.802 -0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.106 -1.443 -1.949 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.539 -0.445 -2.293 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.255 -1.057 -0.646 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.162 -5.864 -1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.640 -5.236 -2.166 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.063 -5.013 -2.960 1.00 0.00 H new ATOM 951 N GLU A 60 -6.233 -4.003 -3.272 1.00 0.00 N ATOM 952 CA GLU A 60 -6.925 -5.218 -3.686 1.00 0.00 C ATOM 953 C GLU A 60 -6.062 -6.036 -4.643 1.00 0.00 C ATOM 954 O GLU A 60 -5.719 -5.577 -5.734 1.00 0.00 O ATOM 955 CB GLU A 60 -8.257 -4.871 -4.354 1.00 0.00 C ATOM 956 CG GLU A 60 -8.956 -6.067 -4.976 1.00 0.00 C ATOM 957 CD GLU A 60 -9.758 -6.865 -3.967 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.424 -6.244 -3.113 1.00 0.00 O ATOM 959 OE2 GLU A 60 -9.719 -8.112 -4.031 1.00 0.00 O ATOM 0 H GLU A 60 -5.789 -3.489 -4.033 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.118 -5.816 -2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.918 -4.419 -3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.082 -4.121 -5.126 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.618 -5.723 -5.770 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.213 -6.716 -5.439 1.00 0.00 H new ATOM 966 N LEU A 61 -5.714 -7.248 -4.227 1.00 0.00 N ATOM 967 CA LEU A 61 -4.891 -8.131 -5.046 1.00 0.00 C ATOM 968 C LEU A 61 -5.592 -8.468 -6.357 1.00 0.00 C ATOM 969 O LEU A 61 -6.587 -9.195 -6.373 1.00 0.00 O ATOM 970 CB LEU A 61 -4.570 -9.416 -4.281 1.00 0.00 C ATOM 971 CG LEU A 61 -3.537 -9.291 -3.160 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.638 -10.471 -2.206 1.00 0.00 C ATOM 973 CD2 LEU A 61 -2.133 -9.188 -3.737 1.00 0.00 C ATOM 0 H LEU A 61 -5.989 -7.642 -3.327 1.00 0.00 H new ATOM 0 HA LEU A 61 -3.961 -7.611 -5.276 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.496 -9.801 -3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.215 -10.160 -4.994 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.746 -8.379 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.895 -10.364 -1.415 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.635 -10.499 -1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.456 -11.397 -2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.411 -9.100 -2.925 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.914 -10.081 -4.322 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.067 -8.309 -4.378 1.00 0.00 H new ATOM 985 N LEU A 62 -5.066 -7.938 -7.456 1.00 0.00 N ATOM 986 CA LEU A 62 -5.640 -8.185 -8.775 1.00 0.00 C ATOM 987 C LEU A 62 -5.171 -9.525 -9.331 1.00 0.00 C ATOM 988 O LEU A 62 -4.041 -9.650 -9.804 1.00 0.00 O ATOM 989 CB LEU A 62 -5.260 -7.058 -9.737 1.00 0.00 C ATOM 990 CG LEU A 62 -5.620 -5.642 -9.288 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.876 -4.612 -10.123 1.00 0.00 C ATOM 992 CD2 LEU A 62 -7.122 -5.419 -9.377 1.00 0.00 C ATOM 0 H LEU A 62 -4.243 -7.335 -7.460 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.725 -8.216 -8.672 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.184 -7.101 -9.908 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.743 -7.247 -10.696 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.317 -5.524 -8.248 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -5.145 -3.610 -9.789 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.802 -4.757 -10.007 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.147 -4.730 -11.172 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.359 -4.406 -9.053 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.450 -5.557 -10.407 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.635 -6.134 -8.734 1.00 0.00 H new