USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 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 Set 1.1: A 40 GLN :FLIP amide:sc= -4.98! F(o=-7.8,f=-7.1!) USER MOD Set 1.2: A 41 ASN : amide:sc= -2.13! C(o=-7.1!,f=-9.3!) 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= -0.541 X(o=-0.54,f=-0.076) 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= -0.0632 X(o=-0.063,f=-0.42) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 30:sc= -0.0923 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.263 K(o=0.26,f=-0.89) USER MOD Single : A 43 TYR OH : rot 30:sc= 0 USER MOD Single : A 47 HIS : +bothHN:sc= -1.18! C(o=-1.2!,f=-7.1!) USER MOD Single : A 48 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-0.65) USER MOD Single : A 57 THR OG1 : rot -12:sc= 0.138! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.814 -9.699 -7.900 1.00 0.00 N ATOM 60 CA GLY A 7 5.823 -8.693 -7.566 1.00 0.00 C ATOM 61 C GLY A 7 4.440 -9.050 -8.075 1.00 0.00 C ATOM 62 O GLY A 7 4.299 -9.629 -9.152 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.787 -8.568 -6.484 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.126 -7.735 -7.988 1.00 0.00 H new ATOM 66 N ARG A 8 3.418 -8.707 -7.298 1.00 0.00 N ATOM 67 CA ARG A 8 2.040 -8.998 -7.675 1.00 0.00 C ATOM 68 C ARG A 8 1.247 -7.709 -7.870 1.00 0.00 C ATOM 69 O ARG A 8 1.432 -6.723 -7.157 1.00 0.00 O ATOM 70 CB ARG A 8 1.370 -9.866 -6.608 1.00 0.00 C ATOM 71 CG ARG A 8 1.941 -11.272 -6.520 1.00 0.00 C ATOM 72 CD ARG A 8 1.207 -12.107 -5.483 1.00 0.00 C ATOM 73 NE ARG A 8 1.993 -13.260 -5.053 1.00 0.00 N ATOM 74 CZ ARG A 8 3.000 -13.183 -4.189 1.00 0.00 C ATOM 75 NH1 ARG A 8 3.340 -12.014 -3.665 1.00 0.00 N ATOM 76 NH2 ARG A 8 3.667 -14.278 -3.847 1.00 0.00 N ATOM 0 H ARG A 8 3.518 -8.227 -6.403 1.00 0.00 H new ATOM 0 HA ARG A 8 2.054 -9.542 -8.619 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.474 -9.379 -5.638 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.303 -9.929 -6.820 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.871 -11.756 -7.494 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.999 -11.221 -6.265 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.971 -11.486 -4.619 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.259 -12.449 -5.898 1.00 0.00 H new ATOM 0 HE ARG A 8 1.756 -14.175 -5.437 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.828 -11.171 -3.925 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.113 -11.958 -3.002 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.407 -15.179 -4.247 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.440 -14.218 -3.184 1.00 0.00 H new ATOM 90 N PRO A 9 0.340 -7.716 -8.859 1.00 0.00 N ATOM 91 CA PRO A 9 -0.500 -6.556 -9.171 1.00 0.00 C ATOM 92 C PRO A 9 -1.539 -6.285 -8.088 1.00 0.00 C ATOM 93 O PRO A 9 -2.285 -7.180 -7.692 1.00 0.00 O ATOM 94 CB PRO A 9 -1.184 -6.956 -10.480 1.00 0.00 C ATOM 95 CG PRO A 9 -1.190 -8.446 -10.465 1.00 0.00 C ATOM 96 CD PRO A 9 0.066 -8.858 -9.748 1.00 0.00 C ATOM 0 HA PRO A 9 0.083 -5.638 -9.242 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.197 -6.557 -10.536 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.642 -6.571 -11.344 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.074 -8.828 -9.954 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.210 -8.846 -11.479 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.077 -9.781 -9.185 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.887 -9.032 -10.443 1.00 0.00 H new ATOM 104 N ALA A 10 -1.582 -5.044 -7.613 1.00 0.00 N ATOM 105 CA ALA A 10 -2.532 -4.655 -6.578 1.00 0.00 C ATOM 106 C ALA A 10 -3.153 -3.297 -6.886 1.00 0.00 C ATOM 107 O ALA A 10 -2.483 -2.398 -7.395 1.00 0.00 O ATOM 108 CB ALA A 10 -1.849 -4.629 -5.219 1.00 0.00 C ATOM 0 H ALA A 10 -0.970 -4.291 -7.929 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.332 -5.395 -6.556 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.570 -4.337 -4.455 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.458 -5.620 -4.989 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.029 -3.911 -5.238 1.00 0.00 H new ATOM 114 N ARG A 11 -4.437 -3.155 -6.574 1.00 0.00 N ATOM 115 CA ARG A 11 -5.149 -1.906 -6.820 1.00 0.00 C ATOM 116 C ARG A 11 -5.602 -1.272 -5.508 1.00 0.00 C ATOM 117 O ARG A 11 -6.162 -1.944 -4.642 1.00 0.00 O ATOM 118 CB ARG A 11 -6.359 -2.154 -7.723 1.00 0.00 C ATOM 119 CG ARG A 11 -7.200 -0.912 -7.967 1.00 0.00 C ATOM 120 CD ARG A 11 -7.932 -0.987 -9.298 1.00 0.00 C ATOM 121 NE ARG A 11 -9.146 -0.176 -9.302 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.163 -0.378 -10.133 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.111 -1.360 -11.022 1.00 0.00 N ATOM 124 NH2 ARG A 11 -11.234 0.403 -10.075 1.00 0.00 N ATOM 0 H ARG A 11 -5.005 -3.889 -6.151 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.466 -1.219 -7.319 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.013 -2.543 -8.681 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.986 -2.924 -7.274 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.923 -0.796 -7.159 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.560 -0.029 -7.952 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.269 -0.651 -10.095 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.189 -2.024 -9.513 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.217 0.588 -8.630 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.289 -1.962 -11.069 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.893 -1.513 -11.659 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.277 1.159 -9.392 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.014 0.247 -10.713 1.00 0.00 H new ATOM 138 N ALA A 12 -5.354 0.026 -5.368 1.00 0.00 N ATOM 139 CA ALA A 12 -5.736 0.752 -4.163 1.00 0.00 C ATOM 140 C ALA A 12 -7.223 1.093 -4.177 1.00 0.00 C ATOM 141 O ALA A 12 -7.697 1.813 -5.056 1.00 0.00 O ATOM 142 CB ALA A 12 -4.904 2.018 -4.023 1.00 0.00 C ATOM 0 H ALA A 12 -4.890 0.597 -6.075 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.545 0.108 -3.304 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.200 2.550 -3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.848 1.754 -3.960 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.067 2.658 -4.890 1.00 0.00 H new ATOM 148 N LYS A 13 -7.953 0.572 -3.197 1.00 0.00 N ATOM 149 CA LYS A 13 -9.386 0.821 -3.095 1.00 0.00 C ATOM 150 C LYS A 13 -9.658 2.213 -2.534 1.00 0.00 C ATOM 151 O LYS A 13 -10.636 2.863 -2.904 1.00 0.00 O ATOM 152 CB LYS A 13 -10.047 -0.236 -2.207 1.00 0.00 C ATOM 153 CG LYS A 13 -10.297 -1.556 -2.916 1.00 0.00 C ATOM 154 CD LYS A 13 -11.581 -1.519 -3.727 1.00 0.00 C ATOM 155 CE LYS A 13 -12.808 -1.519 -2.828 1.00 0.00 C ATOM 156 NZ LYS A 13 -14.000 -2.088 -3.516 1.00 0.00 N ATOM 0 H LYS A 13 -7.576 -0.026 -2.462 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.811 0.762 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.415 -0.414 -1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.995 0.154 -1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.457 -1.782 -3.573 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.352 -2.360 -2.182 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.590 -0.629 -4.356 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.617 -2.381 -4.393 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.598 -2.096 -1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.025 -0.499 -2.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.815 -2.070 -2.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.216 -1.522 -4.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.803 -3.070 -3.797 1.00 0.00 H new ATOM 170 N PHE A 14 -8.785 2.667 -1.641 1.00 0.00 N ATOM 171 CA PHE A 14 -8.931 3.982 -1.029 1.00 0.00 C ATOM 172 C PHE A 14 -7.645 4.792 -1.168 1.00 0.00 C ATOM 173 O PHE A 14 -6.636 4.294 -1.668 1.00 0.00 O ATOM 174 CB PHE A 14 -9.301 3.843 0.449 1.00 0.00 C ATOM 175 CG PHE A 14 -10.461 2.920 0.691 1.00 0.00 C ATOM 176 CD1 PHE A 14 -11.764 3.376 0.570 1.00 0.00 C ATOM 177 CD2 PHE A 14 -10.249 1.596 1.041 1.00 0.00 C ATOM 178 CE1 PHE A 14 -12.833 2.530 0.793 1.00 0.00 C ATOM 179 CE2 PHE A 14 -11.314 0.744 1.265 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.608 1.212 1.140 1.00 0.00 C ATOM 0 H PHE A 14 -7.969 2.143 -1.325 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.731 4.509 -1.548 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.434 3.477 1.000 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.541 4.828 0.850 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.946 4.405 0.298 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.239 1.225 1.140 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -13.844 2.899 0.696 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -11.135 -0.286 1.537 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.442 0.548 1.313 1.00 0.00 H new ATOM 190 N ASP A 15 -7.690 6.043 -0.723 1.00 0.00 N ATOM 191 CA ASP A 15 -6.529 6.923 -0.797 1.00 0.00 C ATOM 192 C ASP A 15 -5.674 6.801 0.461 1.00 0.00 C ATOM 193 O ASP A 15 -5.984 7.393 1.495 1.00 0.00 O ATOM 194 CB ASP A 15 -6.974 8.374 -0.987 1.00 0.00 C ATOM 195 CG ASP A 15 -8.253 8.691 -0.238 1.00 0.00 C ATOM 196 OD1 ASP A 15 -8.487 8.075 0.823 1.00 0.00 O ATOM 197 OD2 ASP A 15 -9.020 9.554 -0.713 1.00 0.00 O ATOM 0 H ASP A 15 -8.518 6.471 -0.307 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.928 6.620 -1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.182 9.041 -0.646 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.121 8.570 -2.049 1.00 0.00 H new ATOM 202 N PHE A 16 -4.597 6.028 0.365 1.00 0.00 N ATOM 203 CA PHE A 16 -3.698 5.827 1.495 1.00 0.00 C ATOM 204 C PHE A 16 -2.627 6.913 1.538 1.00 0.00 C ATOM 205 O PHE A 16 -2.031 7.256 0.517 1.00 0.00 O ATOM 206 CB PHE A 16 -3.039 4.449 1.410 1.00 0.00 C ATOM 207 CG PHE A 16 -2.175 4.123 2.595 1.00 0.00 C ATOM 208 CD1 PHE A 16 -2.734 3.624 3.760 1.00 0.00 C ATOM 209 CD2 PHE A 16 -0.804 4.317 2.543 1.00 0.00 C ATOM 210 CE1 PHE A 16 -1.942 3.323 4.852 1.00 0.00 C ATOM 211 CE2 PHE A 16 -0.007 4.017 3.632 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.576 3.521 4.788 1.00 0.00 C ATOM 0 H PHE A 16 -4.326 5.531 -0.483 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.287 5.885 2.410 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.815 3.689 1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.434 4.400 0.505 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -3.801 3.468 3.816 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.353 4.707 1.642 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.390 2.934 5.754 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.061 4.171 3.578 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.045 3.288 5.640 1.00 0.00 H new ATOM 222 N LYS A 17 -2.388 7.452 2.729 1.00 0.00 N ATOM 223 CA LYS A 17 -1.390 8.500 2.909 1.00 0.00 C ATOM 224 C LYS A 17 -0.196 7.982 3.706 1.00 0.00 C ATOM 225 O LYS A 17 -0.344 7.539 4.845 1.00 0.00 O ATOM 226 CB LYS A 17 -2.008 9.705 3.620 1.00 0.00 C ATOM 227 CG LYS A 17 -2.607 10.730 2.672 1.00 0.00 C ATOM 228 CD LYS A 17 -1.584 11.776 2.263 1.00 0.00 C ATOM 229 CE LYS A 17 -0.667 11.261 1.164 1.00 0.00 C ATOM 230 NZ LYS A 17 0.178 12.346 0.593 1.00 0.00 N ATOM 0 H LYS A 17 -2.872 7.180 3.585 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.041 8.808 1.924 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.784 9.356 4.301 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.244 10.188 4.228 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.989 10.226 1.784 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.456 11.218 3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.098 12.673 1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.989 12.063 3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.027 10.475 1.564 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.266 10.812 0.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.789 11.955 -0.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.432 13.085 0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.769 12.757 1.344 1.00 0.00 H new ATOM 244 N ALA A 18 0.985 8.044 3.101 1.00 0.00 N ATOM 245 CA ALA A 18 2.204 7.585 3.756 1.00 0.00 C ATOM 246 C ALA A 18 2.799 8.679 4.636 1.00 0.00 C ATOM 247 O ALA A 18 3.385 9.639 4.136 1.00 0.00 O ATOM 248 CB ALA A 18 3.220 7.127 2.720 1.00 0.00 C ATOM 0 H ALA A 18 1.124 8.408 2.158 1.00 0.00 H new ATOM 0 HA ALA A 18 1.948 6.740 4.395 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.125 6.787 3.223 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.800 6.308 2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.464 7.957 2.057 1.00 0.00 H new ATOM 254 N GLN A 19 2.644 8.527 5.947 1.00 0.00 N ATOM 255 CA GLN A 19 3.166 9.503 6.896 1.00 0.00 C ATOM 256 C GLN A 19 4.687 9.574 6.823 1.00 0.00 C ATOM 257 O GLN A 19 5.274 10.654 6.903 1.00 0.00 O ATOM 258 CB GLN A 19 2.727 9.149 8.318 1.00 0.00 C ATOM 259 CG GLN A 19 1.346 9.672 8.677 1.00 0.00 C ATOM 260 CD GLN A 19 1.336 11.166 8.935 1.00 0.00 C ATOM 261 OE1 GLN A 19 1.482 11.612 10.073 1.00 0.00 O ATOM 262 NE2 GLN A 19 1.164 11.948 7.876 1.00 0.00 N ATOM 0 H GLN A 19 2.161 7.738 6.376 1.00 0.00 H new ATOM 0 HA GLN A 19 2.762 10.480 6.632 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.737 8.065 8.433 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.453 9.551 9.024 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.653 9.442 7.868 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.984 9.152 9.564 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.047 11.535 6.951 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.149 12.962 7.988 1.00 0.00 H new ATOM 271 N THR A 20 5.322 8.416 6.671 1.00 0.00 N ATOM 272 CA THR A 20 6.776 8.346 6.589 1.00 0.00 C ATOM 273 C THR A 20 7.219 7.420 5.462 1.00 0.00 C ATOM 274 O THR A 20 6.409 6.688 4.891 1.00 0.00 O ATOM 275 CB THR A 20 7.390 7.855 7.913 1.00 0.00 C ATOM 276 OG1 THR A 20 6.774 6.625 8.313 1.00 0.00 O ATOM 277 CG2 THR A 20 7.216 8.895 9.009 1.00 0.00 C ATOM 0 H THR A 20 4.852 7.513 6.602 1.00 0.00 H new ATOM 0 HA THR A 20 7.130 9.357 6.386 1.00 0.00 H new ATOM 0 HB THR A 20 8.456 7.692 7.755 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.171 6.319 9.155 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.658 8.526 9.935 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.711 9.820 8.715 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.154 9.086 9.164 1.00 0.00 H new ATOM 285 N LEU A 21 8.508 7.457 5.145 1.00 0.00 N ATOM 286 CA LEU A 21 9.060 6.620 4.086 1.00 0.00 C ATOM 287 C LEU A 21 8.627 5.167 4.258 1.00 0.00 C ATOM 288 O LEU A 21 8.153 4.533 3.315 1.00 0.00 O ATOM 289 CB LEU A 21 10.587 6.711 4.079 1.00 0.00 C ATOM 290 CG LEU A 21 11.296 6.023 2.912 1.00 0.00 C ATOM 291 CD1 LEU A 21 10.954 6.711 1.600 1.00 0.00 C ATOM 292 CD2 LEU A 21 12.801 6.011 3.134 1.00 0.00 C ATOM 0 H LEU A 21 9.191 8.058 5.606 1.00 0.00 H new ATOM 0 HA LEU A 21 8.676 6.984 3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.868 7.764 4.078 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.961 6.282 5.009 1.00 0.00 H new ATOM 0 HG LEU A 21 10.949 4.991 2.859 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.467 6.208 0.781 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.877 6.666 1.436 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.272 7.753 1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.289 5.517 2.293 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.165 7.035 3.214 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.029 5.472 4.053 1.00 0.00 H new ATOM 304 N LYS A 22 8.790 4.646 5.469 1.00 0.00 N ATOM 305 CA LYS A 22 8.414 3.270 5.768 1.00 0.00 C ATOM 306 C LYS A 22 7.133 2.885 5.034 1.00 0.00 C ATOM 307 O LYS A 22 7.022 1.783 4.497 1.00 0.00 O ATOM 308 CB LYS A 22 8.225 3.087 7.275 1.00 0.00 C ATOM 309 CG LYS A 22 9.506 2.732 8.010 1.00 0.00 C ATOM 310 CD LYS A 22 9.890 1.278 7.790 1.00 0.00 C ATOM 311 CE LYS A 22 9.262 0.371 8.837 1.00 0.00 C ATOM 312 NZ LYS A 22 9.572 -1.064 8.585 1.00 0.00 N ATOM 0 H LYS A 22 9.181 5.157 6.261 1.00 0.00 H new ATOM 0 HA LYS A 22 9.218 2.618 5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.817 4.006 7.696 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.488 2.303 7.448 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.314 3.379 7.668 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.378 2.918 9.076 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.572 0.963 6.796 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.975 1.178 7.824 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.624 0.653 9.826 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.181 0.514 8.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.126 -1.650 9.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.204 -1.340 7.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.602 -1.206 8.607 1.00 0.00 H new ATOM 326 N GLU A 23 6.169 3.800 5.015 1.00 0.00 N ATOM 327 CA GLU A 23 4.897 3.555 4.345 1.00 0.00 C ATOM 328 C GLU A 23 4.876 4.202 2.964 1.00 0.00 C ATOM 329 O GLU A 23 5.516 5.230 2.737 1.00 0.00 O ATOM 330 CB GLU A 23 3.740 4.092 5.190 1.00 0.00 C ATOM 331 CG GLU A 23 3.293 3.139 6.286 1.00 0.00 C ATOM 332 CD GLU A 23 2.534 3.841 7.396 1.00 0.00 C ATOM 333 OE1 GLU A 23 1.338 4.141 7.198 1.00 0.00 O ATOM 334 OE2 GLU A 23 3.136 4.090 8.461 1.00 0.00 O ATOM 0 H GLU A 23 6.244 4.717 5.455 1.00 0.00 H new ATOM 0 HA GLU A 23 4.780 2.478 4.224 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.040 5.037 5.642 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.893 4.305 4.538 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.661 2.364 5.853 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.166 2.640 6.707 1.00 0.00 H new ATOM 341 N LEU A 24 4.135 3.594 2.044 1.00 0.00 N ATOM 342 CA LEU A 24 4.030 4.109 0.683 1.00 0.00 C ATOM 343 C LEU A 24 2.620 4.618 0.401 1.00 0.00 C ATOM 344 O LEU A 24 1.624 3.964 0.711 1.00 0.00 O ATOM 345 CB LEU A 24 4.403 3.021 -0.326 1.00 0.00 C ATOM 346 CG LEU A 24 4.337 3.422 -1.800 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.577 4.208 -2.195 1.00 0.00 C ATOM 348 CD2 LEU A 24 4.180 2.191 -2.681 1.00 0.00 C ATOM 0 H LEU A 24 3.598 2.744 2.216 1.00 0.00 H new ATOM 0 HA LEU A 24 4.725 4.943 0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.416 2.682 -0.107 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.742 2.168 -0.172 1.00 0.00 H new ATOM 0 HG LEU A 24 3.466 4.061 -1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.512 4.485 -3.247 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.646 5.110 -1.586 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.463 3.594 -2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.135 2.495 -3.727 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.031 1.527 -2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.261 1.668 -2.415 1.00 0.00 H new ATOM 360 N PRO A 25 2.531 5.813 -0.203 1.00 0.00 N ATOM 361 CA PRO A 25 1.248 6.435 -0.542 1.00 0.00 C ATOM 362 C PRO A 25 0.529 5.702 -1.670 1.00 0.00 C ATOM 363 O PRO A 25 1.162 5.186 -2.592 1.00 0.00 O ATOM 364 CB PRO A 25 1.645 7.845 -0.988 1.00 0.00 C ATOM 365 CG PRO A 25 3.051 7.711 -1.460 1.00 0.00 C ATOM 366 CD PRO A 25 3.677 6.648 -0.601 1.00 0.00 C ATOM 0 HA PRO A 25 0.552 6.418 0.297 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.993 8.207 -1.783 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.570 8.556 -0.166 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.084 7.431 -2.513 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.586 8.656 -1.364 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.421 6.073 -1.152 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.182 7.077 0.265 1.00 0.00 H new ATOM 374 N LEU A 26 -0.796 5.660 -1.590 1.00 0.00 N ATOM 375 CA LEU A 26 -1.603 4.990 -2.605 1.00 0.00 C ATOM 376 C LEU A 26 -2.868 5.786 -2.908 1.00 0.00 C ATOM 377 O LEU A 26 -3.614 6.151 -2.000 1.00 0.00 O ATOM 378 CB LEU A 26 -1.972 3.580 -2.142 1.00 0.00 C ATOM 379 CG LEU A 26 -0.812 2.703 -1.670 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.335 1.446 -0.992 1.00 0.00 C ATOM 381 CD2 LEU A 26 0.095 2.343 -2.838 1.00 0.00 C ATOM 0 H LEU A 26 -1.335 6.082 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.012 4.923 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.692 3.663 -1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.476 3.070 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.228 3.267 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.495 0.834 -0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.942 1.723 -0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.943 0.879 -1.697 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.915 1.719 -2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.477 1.798 -3.589 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.498 3.254 -3.280 1.00 0.00 H new ATOM 393 N GLN A 27 -3.102 6.049 -4.189 1.00 0.00 N ATOM 394 CA GLN A 27 -4.279 6.801 -4.611 1.00 0.00 C ATOM 395 C GLN A 27 -5.386 5.862 -5.077 1.00 0.00 C ATOM 396 O GLN A 27 -5.120 4.817 -5.671 1.00 0.00 O ATOM 397 CB GLN A 27 -3.913 7.774 -5.734 1.00 0.00 C ATOM 398 CG GLN A 27 -5.116 8.294 -6.504 1.00 0.00 C ATOM 399 CD GLN A 27 -4.862 9.647 -7.139 1.00 0.00 C ATOM 400 OE1 GLN A 27 -4.341 10.559 -6.496 1.00 0.00 O ATOM 401 NE2 GLN A 27 -5.228 9.784 -8.408 1.00 0.00 N ATOM 0 H GLN A 27 -2.494 5.753 -4.952 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.644 7.367 -3.754 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.371 8.619 -5.309 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.235 7.277 -6.428 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.383 7.577 -7.280 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.970 8.368 -5.830 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.656 9.002 -8.903 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.081 10.672 -8.888 1.00 0.00 H new ATOM 410 N LYS A 28 -6.630 6.240 -4.803 1.00 0.00 N ATOM 411 CA LYS A 28 -7.780 5.433 -5.195 1.00 0.00 C ATOM 412 C LYS A 28 -7.696 5.046 -6.668 1.00 0.00 C ATOM 413 O LYS A 28 -7.899 5.878 -7.551 1.00 0.00 O ATOM 414 CB LYS A 28 -9.079 6.197 -4.930 1.00 0.00 C ATOM 415 CG LYS A 28 -10.318 5.319 -4.958 1.00 0.00 C ATOM 416 CD LYS A 28 -11.495 5.993 -4.274 1.00 0.00 C ATOM 417 CE LYS A 28 -12.815 5.351 -4.673 1.00 0.00 C ATOM 418 NZ LYS A 28 -13.350 5.924 -5.939 1.00 0.00 N ATOM 0 H LYS A 28 -6.868 7.101 -4.311 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.774 4.521 -4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.012 6.685 -3.958 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.186 6.985 -5.675 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.579 5.090 -5.991 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.104 4.371 -4.465 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.372 5.932 -3.193 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.511 7.051 -4.534 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.675 4.276 -4.791 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.543 5.492 -3.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.250 5.460 -6.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.508 6.945 -5.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.666 5.767 -6.707 1.00 0.00 H new ATOM 432 N GLY A 29 -7.398 3.776 -6.925 1.00 0.00 N ATOM 433 CA GLY A 29 -7.295 3.301 -8.292 1.00 0.00 C ATOM 434 C GLY A 29 -5.868 3.310 -8.803 1.00 0.00 C ATOM 435 O GLY A 29 -5.626 3.555 -9.985 1.00 0.00 O ATOM 0 H GLY A 29 -7.226 3.068 -6.211 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.693 2.288 -8.352 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.913 3.925 -8.938 1.00 0.00 H new ATOM 439 N ASP A 30 -4.920 3.043 -7.911 1.00 0.00 N ATOM 440 CA ASP A 30 -3.509 3.022 -8.278 1.00 0.00 C ATOM 441 C ASP A 30 -2.981 1.591 -8.327 1.00 0.00 C ATOM 442 O ASP A 30 -3.295 0.774 -7.461 1.00 0.00 O ATOM 443 CB ASP A 30 -2.689 3.847 -7.284 1.00 0.00 C ATOM 444 CG ASP A 30 -2.655 5.319 -7.644 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.614 5.795 -8.288 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.671 5.995 -7.281 1.00 0.00 O ATOM 0 H ASP A 30 -5.103 2.838 -6.929 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.411 3.461 -9.271 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.109 3.730 -6.285 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.670 3.461 -7.249 1.00 0.00 H new ATOM 451 N ILE A 31 -2.180 1.296 -9.345 1.00 0.00 N ATOM 452 CA ILE A 31 -1.610 -0.036 -9.506 1.00 0.00 C ATOM 453 C ILE A 31 -0.205 -0.107 -8.917 1.00 0.00 C ATOM 454 O ILE A 31 0.642 0.741 -9.199 1.00 0.00 O ATOM 455 CB ILE A 31 -1.554 -0.448 -10.989 1.00 0.00 C ATOM 456 CG1 ILE A 31 -2.952 -0.394 -11.609 1.00 0.00 C ATOM 457 CG2 ILE A 31 -0.960 -1.842 -11.129 1.00 0.00 C ATOM 458 CD1 ILE A 31 -3.936 -1.344 -10.964 1.00 0.00 C ATOM 0 H ILE A 31 -1.911 1.961 -10.070 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.262 -0.726 -8.970 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.913 0.254 -11.522 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.336 0.623 -11.530 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.879 -0.626 -12.672 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.927 -2.119 -12.183 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.050 -1.850 -10.720 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.577 -2.557 -10.585 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.905 -1.252 -11.454 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.574 -2.367 -11.066 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.039 -1.099 -9.907 1.00 0.00 H new ATOM 470 N VAL A 32 0.036 -1.126 -8.098 1.00 0.00 N ATOM 471 CA VAL A 32 1.339 -1.311 -7.471 1.00 0.00 C ATOM 472 C VAL A 32 1.771 -2.772 -7.521 1.00 0.00 C ATOM 473 O VAL A 32 0.961 -3.661 -7.784 1.00 0.00 O ATOM 474 CB VAL A 32 1.328 -0.840 -6.004 1.00 0.00 C ATOM 475 CG1 VAL A 32 1.122 0.665 -5.928 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.253 -1.575 -5.218 1.00 0.00 C ATOM 0 H VAL A 32 -0.654 -1.836 -7.853 1.00 0.00 H new ATOM 0 HA VAL A 32 2.050 -0.706 -8.034 1.00 0.00 H new ATOM 0 HB VAL A 32 2.295 -1.072 -5.558 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.117 0.979 -4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.931 1.170 -6.455 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.170 0.926 -6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.259 -1.231 -4.184 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.723 -1.375 -5.662 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.451 -2.646 -5.245 1.00 0.00 H new ATOM 486 N TYR A 33 3.052 -3.013 -7.267 1.00 0.00 N ATOM 487 CA TYR A 33 3.593 -4.367 -7.285 1.00 0.00 C ATOM 488 C TYR A 33 4.124 -4.760 -5.909 1.00 0.00 C ATOM 489 O TYR A 33 5.090 -4.179 -5.415 1.00 0.00 O ATOM 490 CB TYR A 33 4.709 -4.480 -8.325 1.00 0.00 C ATOM 491 CG TYR A 33 4.209 -4.795 -9.717 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.707 -6.052 -10.028 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.239 -3.835 -10.721 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.251 -6.345 -11.299 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.783 -4.118 -11.994 1.00 0.00 C ATOM 496 CZ TYR A 33 3.290 -5.374 -12.278 1.00 0.00 C ATOM 497 OH TYR A 33 2.835 -5.661 -13.544 1.00 0.00 O ATOM 0 H TYR A 33 3.735 -2.289 -7.046 1.00 0.00 H new ATOM 0 HA TYR A 33 2.786 -5.049 -7.552 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.266 -3.543 -8.351 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.407 -5.257 -8.014 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.672 -6.814 -9.263 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.625 -2.850 -10.502 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.866 -7.329 -11.525 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.813 -3.360 -12.762 1.00 0.00 H new ATOM 0 HH TYR A 33 2.931 -4.869 -14.113 1.00 0.00 H new ATOM 507 N ILE A 34 3.484 -5.751 -5.297 1.00 0.00 N ATOM 508 CA ILE A 34 3.892 -6.224 -3.980 1.00 0.00 C ATOM 509 C ILE A 34 5.024 -7.240 -4.086 1.00 0.00 C ATOM 510 O ILE A 34 4.816 -8.373 -4.523 1.00 0.00 O ATOM 511 CB ILE A 34 2.713 -6.863 -3.221 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.624 -5.821 -2.957 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.195 -7.476 -1.915 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.275 -6.426 -2.635 1.00 0.00 C ATOM 0 H ILE A 34 2.682 -6.241 -5.692 1.00 0.00 H new ATOM 0 HA ILE A 34 4.241 -5.352 -3.426 1.00 0.00 H new ATOM 0 HB ILE A 34 2.289 -7.656 -3.837 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.935 -5.184 -2.129 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.526 -5.180 -3.833 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.351 -7.924 -1.390 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.939 -8.244 -2.126 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.640 -6.701 -1.292 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.448 -5.630 -2.459 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.057 -7.040 -3.472 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.358 -7.045 -1.741 1.00 0.00 H new ATOM 526 N TYR A 35 6.221 -6.829 -3.684 1.00 0.00 N ATOM 527 CA TYR A 35 7.386 -7.703 -3.734 1.00 0.00 C ATOM 528 C TYR A 35 7.383 -8.684 -2.565 1.00 0.00 C ATOM 529 O TYR A 35 7.621 -9.879 -2.741 1.00 0.00 O ATOM 530 CB TYR A 35 8.672 -6.875 -3.716 1.00 0.00 C ATOM 531 CG TYR A 35 8.711 -5.794 -4.773 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.728 -6.117 -6.124 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.731 -4.451 -4.420 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.764 -5.133 -7.093 1.00 0.00 C ATOM 535 CE2 TYR A 35 8.766 -3.460 -5.382 1.00 0.00 C ATOM 536 CZ TYR A 35 8.783 -3.806 -6.717 1.00 0.00 C ATOM 537 OH TYR A 35 8.818 -2.822 -7.679 1.00 0.00 O ATOM 0 H TYR A 35 6.410 -5.895 -3.320 1.00 0.00 H new ATOM 0 HA TYR A 35 7.341 -8.273 -4.662 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.785 -6.416 -2.734 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.524 -7.540 -3.857 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.713 -7.155 -6.422 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.719 -4.177 -3.376 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.777 -5.401 -8.139 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.780 -2.420 -5.090 1.00 0.00 H new ATOM 0 HH TYR A 35 8.365 -3.139 -8.488 1.00 0.00 H new ATOM 547 N LYS A 36 7.111 -8.169 -1.371 1.00 0.00 N ATOM 548 CA LYS A 36 7.074 -8.997 -0.171 1.00 0.00 C ATOM 549 C LYS A 36 5.861 -8.656 0.688 1.00 0.00 C ATOM 550 O LYS A 36 5.129 -7.710 0.396 1.00 0.00 O ATOM 551 CB LYS A 36 8.357 -8.809 0.642 1.00 0.00 C ATOM 552 CG LYS A 36 8.590 -7.376 1.089 1.00 0.00 C ATOM 553 CD LYS A 36 9.926 -7.222 1.795 1.00 0.00 C ATOM 554 CE LYS A 36 9.860 -7.726 3.229 1.00 0.00 C ATOM 555 NZ LYS A 36 11.187 -7.658 3.903 1.00 0.00 N ATOM 0 H LYS A 36 6.913 -7.182 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 36 6.996 -10.039 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.318 -9.453 1.521 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.207 -9.137 0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.556 -6.714 0.224 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.786 -7.067 1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.693 -7.773 1.250 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.223 -6.173 1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.137 -7.133 3.789 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.501 -8.755 3.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.100 -8.010 4.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.871 -8.244 3.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.518 -6.672 3.919 1.00 0.00 H new ATOM 569 N GLN A 37 5.655 -9.431 1.747 1.00 0.00 N ATOM 570 CA GLN A 37 4.530 -9.210 2.648 1.00 0.00 C ATOM 571 C GLN A 37 5.016 -8.903 4.061 1.00 0.00 C ATOM 572 O GLN A 37 5.604 -9.757 4.725 1.00 0.00 O ATOM 573 CB GLN A 37 3.615 -10.435 2.666 1.00 0.00 C ATOM 574 CG GLN A 37 2.406 -10.278 3.574 1.00 0.00 C ATOM 575 CD GLN A 37 1.584 -11.548 3.676 1.00 0.00 C ATOM 576 OE1 GLN A 37 1.870 -12.542 3.008 1.00 0.00 O ATOM 577 NE2 GLN A 37 0.555 -11.522 4.516 1.00 0.00 N ATOM 0 H GLN A 37 6.252 -10.218 2.003 1.00 0.00 H new ATOM 0 HA GLN A 37 3.968 -8.351 2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.273 -10.638 1.651 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.190 -11.303 2.988 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.740 -9.985 4.569 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.776 -9.471 3.198 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.354 -10.677 5.050 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.034 -12.347 4.627 1.00 0.00 H new ATOM 586 N ILE A 38 4.767 -7.678 4.514 1.00 0.00 N ATOM 587 CA ILE A 38 5.179 -7.260 5.848 1.00 0.00 C ATOM 588 C ILE A 38 4.403 -8.010 6.924 1.00 0.00 C ATOM 589 O ILE A 38 4.973 -8.795 7.682 1.00 0.00 O ATOM 590 CB ILE A 38 4.981 -5.746 6.049 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.685 -4.965 4.937 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.500 -5.320 7.414 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.194 -5.001 5.036 1.00 0.00 C ATOM 0 H ILE A 38 4.282 -6.959 3.977 1.00 0.00 H new ATOM 0 HA ILE A 38 6.239 -7.495 5.939 1.00 0.00 H new ATOM 0 HB ILE A 38 3.915 -5.525 6.003 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.382 -5.371 3.972 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.352 -3.928 4.966 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.353 -4.247 7.541 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.957 -5.855 8.193 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.563 -5.552 7.488 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.626 -4.427 4.216 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.507 -4.568 5.986 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.538 -6.034 4.977 1.00 0.00 H new ATOM 605 N ASP A 39 3.098 -7.765 6.984 1.00 0.00 N ATOM 606 CA ASP A 39 2.242 -8.420 7.965 1.00 0.00 C ATOM 607 C ASP A 39 1.007 -9.016 7.297 1.00 0.00 C ATOM 608 O ASP A 39 0.840 -8.919 6.082 1.00 0.00 O ATOM 609 CB ASP A 39 1.821 -7.427 9.050 1.00 0.00 C ATOM 610 CG ASP A 39 1.581 -8.098 10.388 1.00 0.00 C ATOM 611 OD1 ASP A 39 2.428 -8.917 10.801 1.00 0.00 O ATOM 612 OD2 ASP A 39 0.545 -7.806 11.021 1.00 0.00 O ATOM 0 H ASP A 39 2.611 -7.118 6.365 1.00 0.00 H new ATOM 0 HA ASP A 39 2.810 -9.229 8.424 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.594 -6.666 9.162 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.912 -6.914 8.736 1.00 0.00 H new ATOM 617 N GLN A 40 0.145 -9.633 8.100 1.00 0.00 N ATOM 618 CA GLN A 40 -1.073 -10.246 7.585 1.00 0.00 C ATOM 619 C GLN A 40 -2.017 -9.190 7.019 1.00 0.00 C ATOM 620 O GLN A 40 -2.910 -9.499 6.231 1.00 0.00 O ATOM 621 CB GLN A 40 -1.777 -11.037 8.689 1.00 0.00 C ATOM 622 CG GLN A 40 -2.124 -10.200 9.910 1.00 0.00 C ATOM 623 CD GLN A 40 -3.452 -9.484 9.769 1.00 0.00 C ATOM 624 OE1 GLN A 40 -3.644 -8.432 10.557 1.00 0.00 O flip ATOM 625 NE2 GLN A 40 -4.297 -9.871 8.962 1.00 0.00 N flip ATOM 0 H GLN A 40 0.268 -9.721 9.109 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.795 -10.927 6.781 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.691 -11.473 8.286 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.138 -11.865 8.996 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.154 -10.843 10.790 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.336 -9.466 10.078 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.108 -10.684 8.376 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.186 -9.379 8.879 1.00 0.00 H new ATOM 634 N ASN A 41 -1.813 -7.941 7.428 1.00 0.00 N ATOM 635 CA ASN A 41 -2.647 -6.839 6.962 1.00 0.00 C ATOM 636 C ASN A 41 -1.794 -5.735 6.345 1.00 0.00 C ATOM 637 O ASN A 41 -2.232 -4.590 6.228 1.00 0.00 O ATOM 638 CB ASN A 41 -3.474 -6.274 8.118 1.00 0.00 C ATOM 639 CG ASN A 41 -4.804 -6.985 8.280 1.00 0.00 C ATOM 640 OD1 ASN A 41 -5.107 -7.931 7.552 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.605 -6.532 9.237 1.00 0.00 N ATOM 0 H ASN A 41 -1.078 -7.668 8.080 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.321 -7.224 6.196 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.905 -6.359 9.044 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.651 -5.212 7.949 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.513 -6.971 9.393 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.313 -5.745 9.817 1.00 0.00 H new ATOM 648 N TRP A 42 -0.575 -6.087 5.952 1.00 0.00 N ATOM 649 CA TRP A 42 0.339 -5.125 5.346 1.00 0.00 C ATOM 650 C TRP A 42 1.088 -5.750 4.174 1.00 0.00 C ATOM 651 O TRP A 42 1.122 -6.973 4.028 1.00 0.00 O ATOM 652 CB TRP A 42 1.335 -4.611 6.387 1.00 0.00 C ATOM 653 CG TRP A 42 0.711 -3.714 7.413 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.162 -4.090 8.606 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.571 -2.291 7.336 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.311 -2.987 9.274 1.00 0.00 N ATOM 657 CE2 TRP A 42 -0.071 -1.871 8.517 1.00 0.00 C ATOM 658 CE3 TRP A 42 0.928 -1.331 6.385 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.364 -0.534 8.769 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.637 -0.004 6.637 1.00 0.00 C ATOM 661 CH2 TRP A 42 -0.003 0.385 7.821 1.00 0.00 C ATOM 0 H TRP A 42 -0.197 -7.030 6.042 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.250 -4.288 4.972 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.795 -5.461 6.890 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.134 -4.070 5.879 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.108 -5.105 8.970 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.767 -2.997 10.186 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.422 -1.621 5.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.859 -0.232 9.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.908 0.746 5.909 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.216 1.430 7.989 1.00 0.00 H new ATOM 672 N TYR A 43 1.686 -4.906 3.342 1.00 0.00 N ATOM 673 CA TYR A 43 2.433 -5.376 2.181 1.00 0.00 C ATOM 674 C TYR A 43 3.606 -4.450 1.876 1.00 0.00 C ATOM 675 O TYR A 43 3.838 -3.471 2.584 1.00 0.00 O ATOM 676 CB TYR A 43 1.514 -5.473 0.962 1.00 0.00 C ATOM 677 CG TYR A 43 0.678 -6.732 0.932 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.276 -7.987 0.956 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.709 -6.668 0.880 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.516 -9.140 0.928 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.476 -7.817 0.853 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.859 -9.050 0.877 1.00 0.00 C ATOM 683 OH TYR A 43 -1.620 -10.197 0.850 1.00 0.00 O ATOM 0 H TYR A 43 1.668 -3.892 3.449 1.00 0.00 H new ATOM 0 HA TYR A 43 2.826 -6.366 2.411 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.852 -4.607 0.947 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.119 -5.427 0.057 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.353 -8.062 0.997 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.196 -5.704 0.860 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.996 -10.107 0.946 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.553 -7.750 0.813 1.00 0.00 H new ATOM 0 HH TYR A 43 -1.151 -10.912 1.329 1.00 0.00 H new ATOM 693 N GLU A 44 4.342 -4.767 0.815 1.00 0.00 N ATOM 694 CA GLU A 44 5.491 -3.964 0.415 1.00 0.00 C ATOM 695 C GLU A 44 5.661 -3.975 -1.101 1.00 0.00 C ATOM 696 O GLU A 44 5.718 -5.035 -1.723 1.00 0.00 O ATOM 697 CB GLU A 44 6.764 -4.484 1.086 1.00 0.00 C ATOM 698 CG GLU A 44 8.033 -3.813 0.588 1.00 0.00 C ATOM 699 CD GLU A 44 8.354 -2.539 1.345 1.00 0.00 C ATOM 700 OE1 GLU A 44 8.495 -2.606 2.584 1.00 0.00 O ATOM 701 OE2 GLU A 44 8.465 -1.476 0.699 1.00 0.00 O ATOM 0 H GLU A 44 4.163 -5.574 0.217 1.00 0.00 H new ATOM 0 HA GLU A 44 5.314 -2.938 0.736 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.683 -4.336 2.163 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.841 -5.558 0.917 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.868 -4.507 0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.927 -3.584 -0.472 1.00 0.00 H new ATOM 708 N GLY A 45 5.743 -2.785 -1.691 1.00 0.00 N ATOM 709 CA GLY A 45 5.905 -2.680 -3.129 1.00 0.00 C ATOM 710 C GLY A 45 6.452 -1.331 -3.553 1.00 0.00 C ATOM 711 O GLY A 45 7.101 -0.643 -2.766 1.00 0.00 O ATOM 0 H GLY A 45 5.700 -1.893 -1.198 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.577 -3.466 -3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.943 -2.847 -3.613 1.00 0.00 H new ATOM 715 N GLU A 46 6.192 -0.955 -4.801 1.00 0.00 N ATOM 716 CA GLU A 46 6.666 0.319 -5.329 1.00 0.00 C ATOM 717 C GLU A 46 5.512 1.131 -5.909 1.00 0.00 C ATOM 718 O GLU A 46 4.505 0.574 -6.347 1.00 0.00 O ATOM 719 CB GLU A 46 7.731 0.088 -6.402 1.00 0.00 C ATOM 720 CG GLU A 46 7.799 1.194 -7.441 1.00 0.00 C ATOM 721 CD GLU A 46 6.743 1.048 -8.519 1.00 0.00 C ATOM 722 OE1 GLU A 46 6.749 0.014 -9.219 1.00 0.00 O ATOM 723 OE2 GLU A 46 5.910 1.967 -8.663 1.00 0.00 O ATOM 0 H GLU A 46 5.656 -1.514 -5.465 1.00 0.00 H new ATOM 0 HA GLU A 46 7.106 0.882 -4.506 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.704 -0.007 -5.921 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.530 -0.858 -6.904 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.678 2.158 -6.948 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.786 1.193 -7.903 1.00 0.00 H new ATOM 730 N HIS A 47 5.665 2.452 -5.907 1.00 0.00 N ATOM 731 CA HIS A 47 4.636 3.342 -6.433 1.00 0.00 C ATOM 732 C HIS A 47 5.196 4.742 -6.665 1.00 0.00 C ATOM 733 O HIS A 47 5.737 5.365 -5.751 1.00 0.00 O ATOM 734 CB HIS A 47 3.449 3.407 -5.472 1.00 0.00 C ATOM 735 CG HIS A 47 2.289 4.192 -6.004 1.00 0.00 C ATOM 736 ND1 HIS A 47 1.639 5.163 -5.273 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.666 4.145 -7.205 1.00 0.00 C ATOM 738 CE1 HIS A 47 0.664 5.679 -6.001 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.659 5.078 -7.177 1.00 0.00 N ATOM 0 H HIS A 47 6.491 2.929 -5.547 1.00 0.00 H new ATOM 0 HA HIS A 47 4.298 2.942 -7.389 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.118 2.393 -5.247 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.777 3.851 -4.532 1.00 0.00 H new ATOM 0 HD1 HIS A 47 1.874 5.440 -4.320 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.915 3.495 -8.031 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -0.013 6.459 -5.687 1.00 0.00 H new ATOM 0 HE2 HIS A 47 0.012 5.275 -7.941 1.00 0.00 H new ATOM 748 N HIS A 48 5.062 5.231 -7.894 1.00 0.00 N ATOM 749 CA HIS A 48 5.554 6.558 -8.247 1.00 0.00 C ATOM 750 C HIS A 48 7.061 6.655 -8.024 1.00 0.00 C ATOM 751 O HIS A 48 7.559 7.656 -7.512 1.00 0.00 O ATOM 752 CB HIS A 48 4.836 7.627 -7.423 1.00 0.00 C ATOM 753 CG HIS A 48 5.223 9.027 -7.790 1.00 0.00 C ATOM 754 ND1 HIS A 48 4.990 10.111 -6.971 1.00 0.00 N ATOM 755 CD2 HIS A 48 5.832 9.516 -8.895 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.438 11.207 -7.557 1.00 0.00 C ATOM 757 NE2 HIS A 48 5.954 10.873 -8.726 1.00 0.00 N ATOM 0 H HIS A 48 4.617 4.728 -8.662 1.00 0.00 H new ATOM 0 HA HIS A 48 5.348 6.726 -9.304 1.00 0.00 H new ATOM 0 HB2 HIS A 48 3.760 7.511 -7.551 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.050 7.465 -6.367 1.00 0.00 H new ATOM 0 HD2 HIS A 48 6.161 8.945 -9.751 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.390 12.206 -7.150 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.375 11.518 -9.395 1.00 0.00 H new ATOM 766 N GLY A 49 7.780 5.607 -8.413 1.00 0.00 N ATOM 767 CA GLY A 49 9.222 5.594 -8.247 1.00 0.00 C ATOM 768 C GLY A 49 9.638 5.614 -6.789 1.00 0.00 C ATOM 769 O GLY A 49 10.669 6.188 -6.439 1.00 0.00 O ATOM 0 H GLY A 49 7.390 4.767 -8.840 1.00 0.00 H new ATOM 0 HA2 GLY A 49 9.632 4.705 -8.726 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.651 6.457 -8.756 1.00 0.00 H new ATOM 773 N ARG A 50 8.834 4.986 -5.937 1.00 0.00 N ATOM 774 CA ARG A 50 9.122 4.937 -4.509 1.00 0.00 C ATOM 775 C ARG A 50 8.914 3.528 -3.961 1.00 0.00 C ATOM 776 O ARG A 50 8.420 2.645 -4.661 1.00 0.00 O ATOM 777 CB ARG A 50 8.234 5.927 -3.753 1.00 0.00 C ATOM 778 CG ARG A 50 8.863 6.456 -2.474 1.00 0.00 C ATOM 779 CD ARG A 50 8.262 7.793 -2.070 1.00 0.00 C ATOM 780 NE ARG A 50 8.981 8.918 -2.662 1.00 0.00 N ATOM 781 CZ ARG A 50 8.489 10.150 -2.731 1.00 0.00 C ATOM 782 NH1 ARG A 50 7.283 10.414 -2.247 1.00 0.00 N ATOM 783 NH2 ARG A 50 9.204 11.121 -3.285 1.00 0.00 N ATOM 0 H ARG A 50 7.978 4.504 -6.211 1.00 0.00 H new ATOM 0 HA ARG A 50 10.166 5.214 -4.365 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.001 6.767 -4.408 1.00 0.00 H new ATOM 0 HB3 ARG A 50 7.289 5.442 -3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.719 5.734 -1.671 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.938 6.567 -2.615 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.217 7.828 -2.378 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.278 7.884 -0.984 1.00 0.00 H new ATOM 0 HE ARG A 50 9.912 8.748 -3.043 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.731 9.670 -1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.908 11.361 -2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 50 10.132 10.922 -3.658 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.825 12.067 -3.338 1.00 0.00 H new ATOM 797 N VAL A 51 9.294 3.326 -2.703 1.00 0.00 N ATOM 798 CA VAL A 51 9.149 2.026 -2.060 1.00 0.00 C ATOM 799 C VAL A 51 8.706 2.177 -0.609 1.00 0.00 C ATOM 800 O VAL A 51 9.139 3.091 0.091 1.00 0.00 O ATOM 801 CB VAL A 51 10.466 1.228 -2.103 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.275 -0.151 -1.489 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.976 1.119 -3.532 1.00 0.00 C ATOM 0 H VAL A 51 9.705 4.047 -2.109 1.00 0.00 H new ATOM 0 HA VAL A 51 8.385 1.482 -2.615 1.00 0.00 H new ATOM 0 HB VAL A 51 11.213 1.761 -1.515 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.216 -0.700 -1.528 1.00 0.00 H new ATOM 0 HG12 VAL A 51 9.959 -0.047 -0.451 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.513 -0.696 -2.047 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.907 0.552 -3.544 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.233 0.609 -4.146 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.154 2.117 -3.932 1.00 0.00 H new ATOM 813 N GLY A 52 7.839 1.272 -0.163 1.00 0.00 N ATOM 814 CA GLY A 52 7.352 1.322 1.202 1.00 0.00 C ATOM 815 C GLY A 52 6.317 0.251 1.488 1.00 0.00 C ATOM 816 O GLY A 52 6.089 -0.636 0.665 1.00 0.00 O ATOM 0 H GLY A 52 7.466 0.506 -0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.191 1.205 1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.918 2.303 1.394 1.00 0.00 H new ATOM 820 N ILE A 53 5.691 0.332 2.657 1.00 0.00 N ATOM 821 CA ILE A 53 4.676 -0.638 3.049 1.00 0.00 C ATOM 822 C ILE A 53 3.301 0.014 3.145 1.00 0.00 C ATOM 823 O ILE A 53 3.188 1.221 3.359 1.00 0.00 O ATOM 824 CB ILE A 53 5.016 -1.294 4.400 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.815 -0.296 5.542 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.446 -1.815 4.391 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.842 -0.933 6.913 1.00 0.00 C ATOM 0 H ILE A 53 5.869 1.060 3.349 1.00 0.00 H new ATOM 0 HA ILE A 53 4.658 -1.406 2.276 1.00 0.00 H new ATOM 0 HB ILE A 53 4.343 -2.137 4.557 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.593 0.466 5.489 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.861 0.213 5.405 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.671 -2.276 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.559 -2.555 3.599 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.134 -0.988 4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.693 -0.166 7.673 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.047 -1.675 6.985 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.806 -1.418 7.070 1.00 0.00 H new ATOM 839 N PHE A 54 2.257 -0.793 2.988 1.00 0.00 N ATOM 840 CA PHE A 54 0.888 -0.296 3.057 1.00 0.00 C ATOM 841 C PHE A 54 -0.072 -1.403 3.481 1.00 0.00 C ATOM 842 O PHE A 54 0.189 -2.591 3.291 1.00 0.00 O ATOM 843 CB PHE A 54 0.461 0.276 1.704 1.00 0.00 C ATOM 844 CG PHE A 54 0.927 -0.543 0.534 1.00 0.00 C ATOM 845 CD1 PHE A 54 2.241 -0.468 0.099 1.00 0.00 C ATOM 846 CD2 PHE A 54 0.052 -1.387 -0.131 1.00 0.00 C ATOM 847 CE1 PHE A 54 2.672 -1.220 -0.978 1.00 0.00 C ATOM 848 CE2 PHE A 54 0.478 -2.141 -1.208 1.00 0.00 C ATOM 849 CZ PHE A 54 1.790 -2.058 -1.632 1.00 0.00 C ATOM 0 H PHE A 54 2.333 -1.795 2.812 1.00 0.00 H new ATOM 0 HA PHE A 54 0.853 0.496 3.805 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.626 0.349 1.676 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.851 1.289 1.607 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.935 0.185 0.607 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.975 -1.456 0.196 1.00 0.00 H new ATOM 0 HE1 PHE A 54 3.698 -1.152 -1.308 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.214 -2.795 -1.718 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.125 -2.647 -2.473 1.00 0.00 H new ATOM 859 N PRO A 55 -1.210 -1.006 4.069 1.00 0.00 N ATOM 860 CA PRO A 55 -2.233 -1.949 4.532 1.00 0.00 C ATOM 861 C PRO A 55 -2.954 -2.635 3.377 1.00 0.00 C ATOM 862 O PRO A 55 -3.331 -1.990 2.398 1.00 0.00 O ATOM 863 CB PRO A 55 -3.203 -1.062 5.317 1.00 0.00 C ATOM 864 CG PRO A 55 -3.031 0.297 4.734 1.00 0.00 C ATOM 865 CD PRO A 55 -1.586 0.394 4.327 1.00 0.00 C ATOM 0 HA PRO A 55 -1.804 -2.760 5.120 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.231 -1.410 5.213 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.971 -1.068 6.382 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.688 0.440 3.876 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.284 1.068 5.461 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.459 1.014 3.440 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.975 0.836 5.115 1.00 0.00 H new ATOM 873 N ARG A 56 -3.144 -3.944 3.498 1.00 0.00 N ATOM 874 CA ARG A 56 -3.820 -4.717 2.463 1.00 0.00 C ATOM 875 C ARG A 56 -5.288 -4.316 2.357 1.00 0.00 C ATOM 876 O ARG A 56 -5.830 -4.184 1.258 1.00 0.00 O ATOM 877 CB ARG A 56 -3.710 -6.214 2.761 1.00 0.00 C ATOM 878 CG ARG A 56 -4.764 -7.054 2.058 1.00 0.00 C ATOM 879 CD ARG A 56 -4.652 -8.521 2.440 1.00 0.00 C ATOM 880 NE ARG A 56 -5.832 -9.283 2.039 1.00 0.00 N ATOM 881 CZ ARG A 56 -6.070 -9.666 0.789 1.00 0.00 C ATOM 882 NH1 ARG A 56 -5.213 -9.361 -0.176 1.00 0.00 N ATOM 883 NH2 ARG A 56 -7.166 -10.356 0.503 1.00 0.00 N ATOM 0 H ARG A 56 -2.839 -4.492 4.303 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.333 -4.506 1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.721 -6.563 2.463 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -3.792 -6.369 3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.757 -6.685 2.315 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.655 -6.948 0.979 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.767 -8.951 1.972 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.515 -8.605 3.518 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.510 -9.535 2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.369 -8.831 0.040 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.398 -9.656 -1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.827 -10.593 1.243 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.348 -10.650 -0.457 1.00 0.00 H new ATOM 897 N THR A 57 -5.929 -4.123 3.506 1.00 0.00 N ATOM 898 CA THR A 57 -7.334 -3.738 3.542 1.00 0.00 C ATOM 899 C THR A 57 -7.589 -2.506 2.683 1.00 0.00 C ATOM 900 O THR A 57 -8.730 -2.213 2.323 1.00 0.00 O ATOM 901 CB THR A 57 -7.801 -3.452 4.982 1.00 0.00 C ATOM 902 OG1 THR A 57 -9.038 -2.731 4.961 1.00 0.00 O ATOM 903 CG2 THR A 57 -6.754 -2.652 5.741 1.00 0.00 C ATOM 0 H THR A 57 -5.497 -4.227 4.424 1.00 0.00 H new ATOM 0 HA THR A 57 -7.902 -4.579 3.144 1.00 0.00 H new ATOM 0 HB THR A 57 -7.945 -4.405 5.491 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.213 -2.408 4.053 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.106 -2.462 6.755 1.00 0.00 H new ATOM 0 HG22 THR A 57 -5.822 -3.217 5.780 1.00 0.00 H new ATOM 0 HG23 THR A 57 -6.582 -1.703 5.233 1.00 0.00 H new ATOM 911 N TYR A 58 -6.521 -1.787 2.356 1.00 0.00 N ATOM 912 CA TYR A 58 -6.630 -0.584 1.539 1.00 0.00 C ATOM 913 C TYR A 58 -6.546 -0.924 0.054 1.00 0.00 C ATOM 914 O TYR A 58 -7.168 -0.267 -0.780 1.00 0.00 O ATOM 915 CB TYR A 58 -5.529 0.411 1.910 1.00 0.00 C ATOM 916 CG TYR A 58 -5.853 1.248 3.126 1.00 0.00 C ATOM 917 CD1 TYR A 58 -6.148 0.652 4.346 1.00 0.00 C ATOM 918 CD2 TYR A 58 -5.864 2.636 3.056 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.446 1.413 5.460 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.159 3.405 4.165 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.450 2.789 5.364 1.00 0.00 C ATOM 922 OH TYR A 58 -6.745 3.551 6.471 1.00 0.00 O ATOM 0 H TYR A 58 -5.570 -2.016 2.644 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.601 -0.130 1.734 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.604 -0.135 2.092 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.348 1.072 1.062 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -6.144 -0.425 4.425 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.638 3.122 2.118 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.674 0.933 6.400 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.162 4.483 4.093 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.704 4.501 6.235 1.00 0.00 H new ATOM 932 N ILE A 59 -5.772 -1.955 -0.267 1.00 0.00 N ATOM 933 CA ILE A 59 -5.607 -2.384 -1.650 1.00 0.00 C ATOM 934 C ILE A 59 -6.255 -3.744 -1.885 1.00 0.00 C ATOM 935 O ILE A 59 -6.805 -4.347 -0.964 1.00 0.00 O ATOM 936 CB ILE A 59 -4.119 -2.463 -2.041 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.453 -3.660 -1.361 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.405 -1.171 -1.671 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.551 -4.941 -2.160 1.00 0.00 C ATOM 0 H ILE A 59 -5.249 -2.509 0.412 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.099 -1.637 -2.273 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.049 -2.598 -3.120 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.402 -3.430 -1.186 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.912 -3.814 -0.384 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.355 -1.242 -1.953 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.867 -0.336 -2.198 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.481 -1.008 -0.596 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.057 -5.747 -1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.600 -5.195 -2.313 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.066 -4.805 -3.127 1.00 0.00 H new ATOM 951 N GLU A 60 -6.185 -4.221 -3.124 1.00 0.00 N ATOM 952 CA GLU A 60 -6.765 -5.511 -3.478 1.00 0.00 C ATOM 953 C GLU A 60 -5.941 -6.197 -4.565 1.00 0.00 C ATOM 954 O GLU A 60 -5.633 -5.599 -5.597 1.00 0.00 O ATOM 955 CB GLU A 60 -8.208 -5.333 -3.953 1.00 0.00 C ATOM 956 CG GLU A 60 -8.340 -4.452 -5.184 1.00 0.00 C ATOM 957 CD GLU A 60 -9.781 -4.104 -5.501 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.677 -4.890 -5.127 1.00 0.00 O ATOM 959 OE2 GLU A 60 -10.014 -3.046 -6.122 1.00 0.00 O ATOM 0 H GLU A 60 -5.733 -3.734 -3.898 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.758 -6.141 -2.588 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.633 -6.313 -4.171 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.797 -4.902 -3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.774 -3.533 -5.031 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.897 -4.961 -6.040 1.00 0.00 H new ATOM 966 N LEU A 61 -5.588 -7.455 -4.325 1.00 0.00 N ATOM 967 CA LEU A 61 -4.800 -8.224 -5.282 1.00 0.00 C ATOM 968 C LEU A 61 -5.573 -8.435 -6.580 1.00 0.00 C ATOM 969 O LEU A 61 -6.581 -9.142 -6.606 1.00 0.00 O ATOM 970 CB LEU A 61 -4.409 -9.576 -4.682 1.00 0.00 C ATOM 971 CG LEU A 61 -3.178 -9.578 -3.776 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.258 -10.713 -2.767 1.00 0.00 C ATOM 973 CD2 LEU A 61 -1.906 -9.688 -4.604 1.00 0.00 C ATOM 0 H LEU A 61 -5.835 -7.964 -3.476 1.00 0.00 H new ATOM 0 HA LEU A 61 -3.896 -7.659 -5.507 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.256 -9.956 -4.111 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.235 -10.277 -5.499 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.153 -8.635 -3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.373 -10.698 -2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.149 -10.590 -2.151 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.310 -11.666 -3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.040 -9.688 -3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.924 -10.615 -5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.841 -8.840 -5.286 1.00 0.00 H new ATOM 985 N LEU A 62 -5.093 -7.819 -7.655 1.00 0.00 N ATOM 986 CA LEU A 62 -5.738 -7.942 -8.957 1.00 0.00 C ATOM 987 C LEU A 62 -5.694 -9.383 -9.454 1.00 0.00 C ATOM 988 O LEU A 62 -4.670 -10.057 -9.343 1.00 0.00 O ATOM 989 CB LEU A 62 -5.060 -7.019 -9.972 1.00 0.00 C ATOM 990 CG LEU A 62 -5.256 -5.519 -9.751 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.267 -4.723 -10.589 1.00 0.00 C ATOM 992 CD2 LEU A 62 -6.685 -5.113 -10.080 1.00 0.00 C ATOM 0 H LEU A 62 -4.260 -7.230 -7.650 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.782 -7.648 -8.847 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.991 -7.230 -9.967 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.430 -7.271 -10.966 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.071 -5.299 -8.700 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.421 -3.657 -10.419 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.250 -4.992 -10.305 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.421 -4.948 -11.644 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.806 -4.042 -9.917 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.899 -5.348 -11.123 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.375 -5.658 -9.436 1.00 0.00 H new