USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=12 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 41 ASN :FLIP amide:sc= 2.44 F(o=-0.11,f=3.6) USER MOD Set 1.2: A 57 THR OG1 : rot 180:sc= 1.14 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= -0.805 (180deg=-1.23) USER MOD Single : A 19 GLN : amide:sc= -0.318 X(o=-0.32,f=-0.14) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -147:sc= -1.8 (180deg=-3.84!) USER MOD Single : A 27 GLN : amide:sc= -0.036 K(o=-0.036,f=-1.4!) USER MOD Single : A 28 LYS NZ :NH3+ -117:sc= 0.63 (180deg=-0.156) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 30:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN :FLIP amide:sc= -4.63! F(o=-5.4,f=-4.6!) USER MOD Single : A 40 GLN :FLIP amide:sc= -0.274 F(o=-1,f=-0.27) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.413! C(o=-0.41!,f=-4.3!) USER MOD Single : A 48 HIS : no HD1:sc= -0.151 X(o=-0.15,f=-0.07) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.151 -8.818 -8.749 1.00 0.00 N ATOM 60 CA GLY A 7 6.041 -8.400 -7.913 1.00 0.00 C ATOM 61 C GLY A 7 4.696 -8.761 -8.514 1.00 0.00 C ATOM 62 O GLY A 7 4.620 -9.218 -9.654 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.134 -8.865 -6.932 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.090 -7.322 -7.761 1.00 0.00 H new ATOM 66 N ARG A 8 3.632 -8.557 -7.744 1.00 0.00 N ATOM 67 CA ARG A 8 2.284 -8.866 -8.205 1.00 0.00 C ATOM 68 C ARG A 8 1.431 -7.604 -8.277 1.00 0.00 C ATOM 69 O ARG A 8 1.659 -6.629 -7.559 1.00 0.00 O ATOM 70 CB ARG A 8 1.626 -9.888 -7.276 1.00 0.00 C ATOM 71 CG ARG A 8 1.063 -9.279 -6.002 1.00 0.00 C ATOM 72 CD ARG A 8 0.060 -10.208 -5.337 1.00 0.00 C ATOM 73 NE ARG A 8 0.702 -11.392 -4.772 1.00 0.00 N ATOM 74 CZ ARG A 8 1.441 -11.372 -3.668 1.00 0.00 C ATOM 75 NH1 ARG A 8 1.628 -10.235 -3.013 1.00 0.00 N ATOM 76 NH2 ARG A 8 1.992 -12.491 -3.217 1.00 0.00 N ATOM 0 H ARG A 8 3.678 -8.179 -6.798 1.00 0.00 H new ATOM 0 HA ARG A 8 2.358 -9.290 -9.206 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.823 -10.391 -7.814 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.359 -10.650 -7.011 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.877 -9.065 -5.309 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.582 -8.328 -6.233 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.466 -9.669 -4.548 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.689 -10.515 -6.067 1.00 0.00 H new ATOM 0 HE ARG A 8 0.576 -12.283 -5.251 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.204 -9.373 -3.356 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.196 -10.222 -2.166 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.849 -13.368 -3.718 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.559 -12.475 -2.369 1.00 0.00 H new ATOM 90 N PRO A 9 0.424 -7.619 -9.162 1.00 0.00 N ATOM 91 CA PRO A 9 -0.484 -6.483 -9.349 1.00 0.00 C ATOM 92 C PRO A 9 -1.409 -6.278 -8.154 1.00 0.00 C ATOM 93 O PRO A 9 -1.771 -7.232 -7.466 1.00 0.00 O ATOM 94 CB PRO A 9 -1.292 -6.875 -10.589 1.00 0.00 C ATOM 95 CG PRO A 9 -1.245 -8.363 -10.617 1.00 0.00 C ATOM 96 CD PRO A 9 0.094 -8.747 -10.050 1.00 0.00 C ATOM 0 HA PRO A 9 0.056 -5.542 -9.455 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.318 -6.513 -10.524 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.860 -6.448 -11.494 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.056 -8.790 -10.026 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.360 -8.738 -11.634 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.044 -9.688 -9.503 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.841 -8.874 -10.834 1.00 0.00 H new ATOM 104 N ALA A 10 -1.787 -5.027 -7.912 1.00 0.00 N ATOM 105 CA ALA A 10 -2.671 -4.697 -6.801 1.00 0.00 C ATOM 106 C ALA A 10 -3.304 -3.324 -6.993 1.00 0.00 C ATOM 107 O ALA A 10 -2.609 -2.338 -7.237 1.00 0.00 O ATOM 108 CB ALA A 10 -1.909 -4.751 -5.486 1.00 0.00 C ATOM 0 H ALA A 10 -1.495 -4.225 -8.471 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.472 -5.436 -6.774 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.582 -4.502 -4.665 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.511 -5.755 -5.337 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.088 -4.035 -5.512 1.00 0.00 H new ATOM 114 N ARG A 11 -4.627 -3.266 -6.880 1.00 0.00 N ATOM 115 CA ARG A 11 -5.354 -2.012 -7.043 1.00 0.00 C ATOM 116 C ARG A 11 -5.651 -1.376 -5.688 1.00 0.00 C ATOM 117 O ARG A 11 -6.084 -2.053 -4.755 1.00 0.00 O ATOM 118 CB ARG A 11 -6.660 -2.250 -7.804 1.00 0.00 C ATOM 119 CG ARG A 11 -7.318 -0.973 -8.298 1.00 0.00 C ATOM 120 CD ARG A 11 -8.551 -1.270 -9.137 1.00 0.00 C ATOM 121 NE ARG A 11 -9.237 -0.050 -9.553 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.239 -0.031 -10.425 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.668 -1.160 -10.971 1.00 0.00 N ATOM 124 NH2 ARG A 11 -10.813 1.120 -10.753 1.00 0.00 N ATOM 0 H ARG A 11 -5.217 -4.072 -6.676 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.727 -1.329 -7.616 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.461 -2.899 -8.657 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.357 -2.780 -7.155 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.597 -0.353 -7.446 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.604 -0.400 -8.889 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.260 -1.841 -10.019 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.237 -1.894 -8.565 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.930 0.836 -9.152 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.229 -2.046 -10.722 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.438 -1.143 -11.640 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.485 1.991 -10.335 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.582 1.134 -11.423 1.00 0.00 H new ATOM 138 N ALA A 12 -5.415 -0.072 -5.588 1.00 0.00 N ATOM 139 CA ALA A 12 -5.659 0.655 -4.348 1.00 0.00 C ATOM 140 C ALA A 12 -7.130 1.032 -4.213 1.00 0.00 C ATOM 141 O ALA A 12 -7.635 1.878 -4.952 1.00 0.00 O ATOM 142 CB ALA A 12 -4.785 1.899 -4.286 1.00 0.00 C ATOM 0 H ALA A 12 -5.055 0.502 -6.350 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.401 0.001 -3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.977 2.433 -3.355 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.735 1.609 -4.328 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.016 2.548 -5.131 1.00 0.00 H new ATOM 148 N LYS A 13 -7.814 0.400 -3.266 1.00 0.00 N ATOM 149 CA LYS A 13 -9.228 0.670 -3.033 1.00 0.00 C ATOM 150 C LYS A 13 -9.433 2.089 -2.513 1.00 0.00 C ATOM 151 O LYS A 13 -10.411 2.752 -2.857 1.00 0.00 O ATOM 152 CB LYS A 13 -9.802 -0.339 -2.035 1.00 0.00 C ATOM 153 CG LYS A 13 -9.895 -1.752 -2.584 1.00 0.00 C ATOM 154 CD LYS A 13 -10.984 -1.871 -3.637 1.00 0.00 C ATOM 155 CE LYS A 13 -12.370 -1.758 -3.021 1.00 0.00 C ATOM 156 NZ LYS A 13 -13.422 -2.317 -3.915 1.00 0.00 N ATOM 0 H LYS A 13 -7.412 -0.304 -2.647 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.753 0.572 -3.983 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.180 -0.346 -1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.796 -0.011 -1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.937 -2.039 -3.017 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.098 -2.447 -1.769 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.853 -1.091 -4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.891 -2.827 -4.152 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.387 -2.284 -2.067 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.590 -0.711 -2.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.352 -2.221 -3.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.423 -1.798 -4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.227 -3.323 -4.095 1.00 0.00 H new ATOM 170 N PHE A 14 -8.503 2.550 -1.682 1.00 0.00 N ATOM 171 CA PHE A 14 -8.582 3.891 -1.115 1.00 0.00 C ATOM 172 C PHE A 14 -7.201 4.538 -1.055 1.00 0.00 C ATOM 173 O PHE A 14 -6.197 3.863 -0.830 1.00 0.00 O ATOM 174 CB PHE A 14 -9.195 3.840 0.286 1.00 0.00 C ATOM 175 CG PHE A 14 -10.395 2.943 0.383 1.00 0.00 C ATOM 176 CD1 PHE A 14 -10.248 1.565 0.395 1.00 0.00 C ATOM 177 CD2 PHE A 14 -11.671 3.477 0.461 1.00 0.00 C ATOM 178 CE1 PHE A 14 -11.351 0.736 0.484 1.00 0.00 C ATOM 179 CE2 PHE A 14 -12.778 2.653 0.551 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.617 1.281 0.561 1.00 0.00 C ATOM 0 H PHE A 14 -7.687 2.015 -1.387 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.219 4.495 -1.761 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.438 3.499 0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.480 4.848 0.586 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.260 1.133 0.334 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.803 4.549 0.451 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.222 -0.336 0.493 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -13.767 3.082 0.613 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.480 0.636 0.629 1.00 0.00 H new ATOM 190 N ASP A 15 -7.161 5.850 -1.259 1.00 0.00 N ATOM 191 CA ASP A 15 -5.904 6.590 -1.228 1.00 0.00 C ATOM 192 C ASP A 15 -5.270 6.527 0.158 1.00 0.00 C ATOM 193 O ASP A 15 -5.791 7.097 1.117 1.00 0.00 O ATOM 194 CB ASP A 15 -6.136 8.047 -1.631 1.00 0.00 C ATOM 195 CG ASP A 15 -7.257 8.695 -0.842 1.00 0.00 C ATOM 196 OD1 ASP A 15 -8.421 8.610 -1.287 1.00 0.00 O ATOM 197 OD2 ASP A 15 -6.971 9.287 0.220 1.00 0.00 O ATOM 0 H ASP A 15 -7.984 6.423 -1.447 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.221 6.128 -1.941 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.216 8.613 -1.482 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.370 8.094 -2.695 1.00 0.00 H new ATOM 202 N PHE A 16 -4.144 5.829 0.257 1.00 0.00 N ATOM 203 CA PHE A 16 -3.440 5.689 1.526 1.00 0.00 C ATOM 204 C PHE A 16 -2.450 6.833 1.728 1.00 0.00 C ATOM 205 O PHE A 16 -1.908 7.378 0.766 1.00 0.00 O ATOM 206 CB PHE A 16 -2.705 4.349 1.581 1.00 0.00 C ATOM 207 CG PHE A 16 -1.964 4.123 2.868 1.00 0.00 C ATOM 208 CD1 PHE A 16 -2.618 3.615 3.979 1.00 0.00 C ATOM 209 CD2 PHE A 16 -0.614 4.420 2.967 1.00 0.00 C ATOM 210 CE1 PHE A 16 -1.939 3.406 5.165 1.00 0.00 C ATOM 211 CE2 PHE A 16 0.070 4.212 4.149 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.593 3.706 5.250 1.00 0.00 C ATOM 0 H PHE A 16 -3.699 5.351 -0.527 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.178 5.724 2.328 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.425 3.543 1.439 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.000 4.296 0.751 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -3.670 3.380 3.918 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.091 4.819 2.110 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.460 3.009 6.024 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.123 4.445 4.212 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.060 3.545 6.176 1.00 0.00 H new ATOM 222 N LYS A 17 -2.219 7.193 2.986 1.00 0.00 N ATOM 223 CA LYS A 17 -1.295 8.271 3.317 1.00 0.00 C ATOM 224 C LYS A 17 -0.117 7.746 4.132 1.00 0.00 C ATOM 225 O LYS A 17 -0.284 7.299 5.265 1.00 0.00 O ATOM 226 CB LYS A 17 -2.019 9.370 4.097 1.00 0.00 C ATOM 227 CG LYS A 17 -2.777 10.345 3.212 1.00 0.00 C ATOM 228 CD LYS A 17 -2.936 11.699 3.883 1.00 0.00 C ATOM 229 CE LYS A 17 -1.774 12.623 3.555 1.00 0.00 C ATOM 230 NZ LYS A 17 -0.501 12.152 4.166 1.00 0.00 N ATOM 0 H LYS A 17 -2.660 6.753 3.794 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.913 8.688 2.385 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.717 8.909 4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.291 9.922 4.691 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.248 10.466 2.267 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.760 9.936 2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.870 12.159 3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.003 11.566 4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.656 12.687 2.473 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.998 13.628 3.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.184 12.934 4.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.682 11.824 5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.115 11.368 3.602 1.00 0.00 H new ATOM 244 N ALA A 18 1.075 7.806 3.547 1.00 0.00 N ATOM 245 CA ALA A 18 2.281 7.341 4.220 1.00 0.00 C ATOM 246 C ALA A 18 2.842 8.415 5.147 1.00 0.00 C ATOM 247 O ALA A 18 3.319 9.453 4.690 1.00 0.00 O ATOM 248 CB ALA A 18 3.329 6.924 3.198 1.00 0.00 C ATOM 0 H ALA A 18 1.231 8.172 2.608 1.00 0.00 H new ATOM 0 HA ALA A 18 2.017 6.475 4.827 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.224 6.579 3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.934 6.118 2.580 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.580 7.776 2.566 1.00 0.00 H new ATOM 254 N GLN A 19 2.779 8.157 6.449 1.00 0.00 N ATOM 255 CA GLN A 19 3.279 9.104 7.439 1.00 0.00 C ATOM 256 C GLN A 19 4.791 9.265 7.322 1.00 0.00 C ATOM 257 O GLN A 19 5.320 10.371 7.440 1.00 0.00 O ATOM 258 CB GLN A 19 2.912 8.640 8.850 1.00 0.00 C ATOM 259 CG GLN A 19 1.523 9.074 9.290 1.00 0.00 C ATOM 260 CD GLN A 19 0.453 8.727 8.273 1.00 0.00 C ATOM 261 OE1 GLN A 19 0.199 7.554 7.998 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.180 9.748 7.708 1.00 0.00 N ATOM 0 H GLN A 19 2.387 7.301 6.843 1.00 0.00 H new ATOM 0 HA GLN A 19 2.813 10.071 7.249 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.975 7.553 8.894 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.646 9.031 9.555 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.282 8.599 10.241 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.520 10.150 9.462 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.063 10.704 7.966 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.909 9.576 7.016 1.00 0.00 H new ATOM 271 N THR A 20 5.484 8.154 7.090 1.00 0.00 N ATOM 272 CA THR A 20 6.936 8.172 6.959 1.00 0.00 C ATOM 273 C THR A 20 7.386 7.386 5.733 1.00 0.00 C ATOM 274 O THR A 20 6.563 6.906 4.953 1.00 0.00 O ATOM 275 CB THR A 20 7.620 7.589 8.209 1.00 0.00 C ATOM 276 OG1 THR A 20 7.116 6.275 8.476 1.00 0.00 O ATOM 277 CG2 THR A 20 7.388 8.482 9.419 1.00 0.00 C ATOM 0 H THR A 20 5.063 7.230 6.989 1.00 0.00 H new ATOM 0 HA THR A 20 7.231 9.215 6.847 1.00 0.00 H new ATOM 0 HB THR A 20 8.692 7.535 8.017 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.557 5.911 9.272 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.881 8.050 10.290 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.799 9.473 9.224 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.318 8.564 9.611 1.00 0.00 H new ATOM 285 N LEU A 21 8.698 7.257 5.569 1.00 0.00 N ATOM 286 CA LEU A 21 9.259 6.527 4.437 1.00 0.00 C ATOM 287 C LEU A 21 8.859 5.056 4.485 1.00 0.00 C ATOM 288 O LEU A 21 8.514 4.461 3.464 1.00 0.00 O ATOM 289 CB LEU A 21 10.784 6.652 4.430 1.00 0.00 C ATOM 290 CG LEU A 21 11.501 6.044 3.224 1.00 0.00 C ATOM 291 CD1 LEU A 21 11.208 6.847 1.967 1.00 0.00 C ATOM 292 CD2 LEU A 21 13.000 5.972 3.476 1.00 0.00 C ATOM 0 H LEU A 21 9.393 7.648 6.205 1.00 0.00 H new ATOM 0 HA LEU A 21 8.860 6.963 3.521 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.042 7.709 4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.171 6.181 5.333 1.00 0.00 H new ATOM 0 HG LEU A 21 11.128 5.030 3.077 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.727 6.399 1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.135 6.846 1.777 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.552 7.872 2.102 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.494 5.537 2.608 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.388 6.976 3.650 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.192 5.352 4.352 1.00 0.00 H new ATOM 304 N LYS A 22 8.904 4.475 5.679 1.00 0.00 N ATOM 305 CA LYS A 22 8.543 3.074 5.863 1.00 0.00 C ATOM 306 C LYS A 22 7.275 2.733 5.086 1.00 0.00 C ATOM 307 O LYS A 22 7.187 1.678 4.458 1.00 0.00 O ATOM 308 CB LYS A 22 8.341 2.769 7.349 1.00 0.00 C ATOM 309 CG LYS A 22 8.383 1.286 7.676 1.00 0.00 C ATOM 310 CD LYS A 22 8.441 1.048 9.176 1.00 0.00 C ATOM 311 CE LYS A 22 7.065 1.165 9.812 1.00 0.00 C ATOM 312 NZ LYS A 22 6.529 2.552 9.723 1.00 0.00 N ATOM 0 H LYS A 22 9.187 4.953 6.534 1.00 0.00 H new ATOM 0 HA LYS A 22 9.359 2.461 5.480 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.112 3.282 7.925 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.381 3.176 7.668 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.501 0.796 7.263 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.252 0.832 7.201 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.851 0.057 9.373 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.117 1.770 9.634 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.377 0.478 9.319 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.122 0.864 10.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.948 2.754 10.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.319 3.227 9.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.946 2.644 8.867 1.00 0.00 H new ATOM 326 N GLU A 23 6.298 3.633 5.132 1.00 0.00 N ATOM 327 CA GLU A 23 5.036 3.425 4.432 1.00 0.00 C ATOM 328 C GLU A 23 5.052 4.109 3.067 1.00 0.00 C ATOM 329 O GLU A 23 5.862 5.004 2.818 1.00 0.00 O ATOM 330 CB GLU A 23 3.870 3.958 5.267 1.00 0.00 C ATOM 331 CG GLU A 23 3.301 2.937 6.238 1.00 0.00 C ATOM 332 CD GLU A 23 2.598 3.582 7.417 1.00 0.00 C ATOM 333 OE1 GLU A 23 3.069 4.641 7.883 1.00 0.00 O ATOM 334 OE2 GLU A 23 1.577 3.028 7.874 1.00 0.00 O ATOM 0 H GLU A 23 6.356 4.512 5.646 1.00 0.00 H new ATOM 0 HA GLU A 23 4.906 2.353 4.282 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.204 4.832 5.826 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.077 4.292 4.598 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.599 2.291 5.710 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.107 2.301 6.604 1.00 0.00 H new ATOM 341 N LEU A 24 4.154 3.681 2.187 1.00 0.00 N ATOM 342 CA LEU A 24 4.064 4.251 0.847 1.00 0.00 C ATOM 343 C LEU A 24 2.650 4.745 0.559 1.00 0.00 C ATOM 344 O LEU A 24 1.662 4.052 0.802 1.00 0.00 O ATOM 345 CB LEU A 24 4.477 3.213 -0.198 1.00 0.00 C ATOM 346 CG LEU A 24 4.132 3.548 -1.650 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.281 4.291 -2.313 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.794 2.282 -2.424 1.00 0.00 C ATOM 0 H LEU A 24 3.478 2.941 2.377 1.00 0.00 H new ATOM 0 HA LEU A 24 4.743 5.102 0.794 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.554 3.064 -0.127 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.006 2.263 0.057 1.00 0.00 H new ATOM 0 HG LEU A 24 3.256 4.197 -1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.018 4.521 -3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.475 5.218 -1.773 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.175 3.668 -2.297 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.551 2.540 -3.455 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.650 1.608 -2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.938 1.790 -1.962 1.00 0.00 H new ATOM 360 N PRO A 25 2.549 5.972 0.027 1.00 0.00 N ATOM 361 CA PRO A 25 1.261 6.586 -0.309 1.00 0.00 C ATOM 362 C PRO A 25 0.588 5.908 -1.497 1.00 0.00 C ATOM 363 O PRO A 25 1.252 5.510 -2.456 1.00 0.00 O ATOM 364 CB PRO A 25 1.636 8.028 -0.658 1.00 0.00 C ATOM 365 CG PRO A 25 3.057 7.955 -1.099 1.00 0.00 C ATOM 366 CD PRO A 25 3.685 6.855 -0.290 1.00 0.00 C ATOM 0 HA PRO A 25 0.544 6.503 0.508 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.997 8.423 -1.447 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.522 8.686 0.204 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.124 7.742 -2.166 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.567 8.903 -0.931 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.456 6.331 -0.855 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.158 7.241 0.613 1.00 0.00 H new ATOM 374 N LEU A 26 -0.732 5.779 -1.429 1.00 0.00 N ATOM 375 CA LEU A 26 -1.496 5.149 -2.501 1.00 0.00 C ATOM 376 C LEU A 26 -2.662 6.033 -2.931 1.00 0.00 C ATOM 377 O LEU A 26 -3.096 6.910 -2.184 1.00 0.00 O ATOM 378 CB LEU A 26 -2.016 3.783 -2.048 1.00 0.00 C ATOM 379 CG LEU A 26 -0.956 2.775 -1.605 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.599 1.620 -0.852 1.00 0.00 C ATOM 381 CD2 LEU A 26 -0.174 2.261 -2.805 1.00 0.00 C ATOM 0 H LEU A 26 -1.296 6.102 -0.643 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.833 5.014 -3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.710 3.937 -1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.587 3.344 -2.866 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.262 3.279 -0.933 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.829 0.912 -0.545 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.114 2.002 0.030 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.316 1.117 -1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.576 1.544 -2.471 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.856 1.774 -3.502 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.319 3.096 -3.303 1.00 0.00 H new ATOM 393 N GLN A 27 -3.166 5.794 -4.137 1.00 0.00 N ATOM 394 CA GLN A 27 -4.283 6.568 -4.665 1.00 0.00 C ATOM 395 C GLN A 27 -5.360 5.651 -5.235 1.00 0.00 C ATOM 396 O GLN A 27 -5.058 4.667 -5.912 1.00 0.00 O ATOM 397 CB GLN A 27 -3.796 7.535 -5.746 1.00 0.00 C ATOM 398 CG GLN A 27 -3.241 8.837 -5.191 1.00 0.00 C ATOM 399 CD GLN A 27 -2.414 9.599 -6.208 1.00 0.00 C ATOM 400 OE1 GLN A 27 -1.861 9.014 -7.140 1.00 0.00 O ATOM 401 NE2 GLN A 27 -2.323 10.912 -6.034 1.00 0.00 N ATOM 0 H GLN A 27 -2.819 5.071 -4.767 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.715 7.140 -3.844 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.025 7.045 -6.340 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.623 7.760 -6.420 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.066 9.465 -4.855 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.627 8.622 -4.316 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.797 11.356 -5.248 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.779 11.476 -6.686 1.00 0.00 H new ATOM 410 N LYS A 28 -6.617 5.978 -4.958 1.00 0.00 N ATOM 411 CA LYS A 28 -7.740 5.185 -5.443 1.00 0.00 C ATOM 412 C LYS A 28 -7.605 4.909 -6.938 1.00 0.00 C ATOM 413 O LYS A 28 -7.679 5.823 -7.757 1.00 0.00 O ATOM 414 CB LYS A 28 -9.060 5.908 -5.165 1.00 0.00 C ATOM 415 CG LYS A 28 -10.288 5.048 -5.410 1.00 0.00 C ATOM 416 CD LYS A 28 -11.552 5.724 -4.906 1.00 0.00 C ATOM 417 CE LYS A 28 -12.784 4.876 -5.179 1.00 0.00 C ATOM 418 NZ LYS A 28 -12.743 3.583 -4.440 1.00 0.00 N ATOM 0 H LYS A 28 -6.884 6.788 -4.399 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.736 4.233 -4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.067 6.249 -4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.117 6.796 -5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.384 4.844 -6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.165 4.086 -4.912 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.465 5.908 -3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.663 6.695 -5.388 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.677 5.430 -4.891 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.861 4.681 -6.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.720 2.796 -5.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.892 3.551 -3.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.589 3.499 -3.841 1.00 0.00 H new ATOM 432 N GLY A 29 -7.409 3.640 -7.285 1.00 0.00 N ATOM 433 CA GLY A 29 -7.269 3.267 -8.680 1.00 0.00 C ATOM 434 C GLY A 29 -5.826 3.291 -9.145 1.00 0.00 C ATOM 435 O GLY A 29 -5.539 3.663 -10.283 1.00 0.00 O ATOM 0 H GLY A 29 -7.345 2.865 -6.625 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.679 2.268 -8.829 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.857 3.948 -9.296 1.00 0.00 H new ATOM 439 N ASP A 30 -4.915 2.896 -8.262 1.00 0.00 N ATOM 440 CA ASP A 30 -3.494 2.874 -8.587 1.00 0.00 C ATOM 441 C ASP A 30 -2.977 1.441 -8.669 1.00 0.00 C ATOM 442 O ASP A 30 -3.242 0.624 -7.787 1.00 0.00 O ATOM 443 CB ASP A 30 -2.698 3.658 -7.543 1.00 0.00 C ATOM 444 CG ASP A 30 -2.819 5.158 -7.728 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.954 5.642 -7.921 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.779 5.847 -7.680 1.00 0.00 O ATOM 0 H ASP A 30 -5.136 2.587 -7.315 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.362 3.345 -9.561 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.048 3.389 -6.546 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.648 3.371 -7.601 1.00 0.00 H new ATOM 451 N ILE A 31 -2.240 1.143 -9.734 1.00 0.00 N ATOM 452 CA ILE A 31 -1.686 -0.191 -9.930 1.00 0.00 C ATOM 453 C ILE A 31 -0.271 -0.286 -9.372 1.00 0.00 C ATOM 454 O ILE A 31 0.686 0.179 -9.992 1.00 0.00 O ATOM 455 CB ILE A 31 -1.665 -0.578 -11.421 1.00 0.00 C ATOM 456 CG1 ILE A 31 -3.083 -0.555 -11.996 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.035 -1.950 -11.603 1.00 0.00 C ATOM 458 CD1 ILE A 31 -4.021 -1.535 -11.328 1.00 0.00 C ATOM 0 H ILE A 31 -2.013 1.807 -10.474 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.333 -0.884 -9.392 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.062 0.151 -11.962 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.490 0.451 -11.897 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.038 -0.777 -13.062 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.027 -2.209 -12.662 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.012 -1.934 -11.226 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.613 -2.692 -11.052 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.008 -1.464 -11.786 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.636 -2.548 -11.450 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.096 -1.301 -10.266 1.00 0.00 H new ATOM 470 N VAL A 32 -0.144 -0.894 -8.196 1.00 0.00 N ATOM 471 CA VAL A 32 1.156 -1.054 -7.555 1.00 0.00 C ATOM 472 C VAL A 32 1.642 -2.496 -7.649 1.00 0.00 C ATOM 473 O VAL A 32 0.847 -3.420 -7.822 1.00 0.00 O ATOM 474 CB VAL A 32 1.105 -0.637 -6.073 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.807 0.849 -5.946 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.070 -1.462 -5.323 1.00 0.00 C ATOM 0 H VAL A 32 -0.925 -1.283 -7.668 1.00 0.00 H new ATOM 0 HA VAL A 32 1.852 -0.404 -8.085 1.00 0.00 H new ATOM 0 HB VAL A 32 2.081 -0.827 -5.627 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.775 1.125 -4.892 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.588 1.421 -6.447 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.156 1.068 -6.408 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.047 -1.154 -4.278 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.912 -1.306 -5.769 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.332 -2.518 -5.385 1.00 0.00 H new ATOM 486 N TYR A 33 2.952 -2.681 -7.534 1.00 0.00 N ATOM 487 CA TYR A 33 3.545 -4.011 -7.608 1.00 0.00 C ATOM 488 C TYR A 33 4.051 -4.459 -6.241 1.00 0.00 C ATOM 489 O TYR A 33 5.064 -3.961 -5.748 1.00 0.00 O ATOM 490 CB TYR A 33 4.693 -4.025 -8.619 1.00 0.00 C ATOM 491 CG TYR A 33 4.244 -4.258 -10.044 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.341 -5.268 -10.351 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.721 -3.467 -11.082 1.00 0.00 C ATOM 494 CE1 TYR A 33 2.928 -5.486 -11.652 1.00 0.00 C ATOM 495 CE2 TYR A 33 4.312 -3.676 -12.385 1.00 0.00 C ATOM 496 CZ TYR A 33 3.416 -4.687 -12.665 1.00 0.00 C ATOM 497 OH TYR A 33 3.006 -4.899 -13.961 1.00 0.00 O ATOM 0 H TYR A 33 3.624 -1.927 -7.389 1.00 0.00 H new ATOM 0 HA TYR A 33 2.773 -4.707 -7.935 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.224 -3.075 -8.565 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.403 -4.803 -8.339 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.955 -5.894 -9.560 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.423 -2.675 -10.867 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.227 -6.277 -11.874 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.692 -3.051 -13.180 1.00 0.00 H new ATOM 0 HH TYR A 33 3.442 -4.250 -14.552 1.00 0.00 H new ATOM 507 N ILE A 34 3.339 -5.403 -5.634 1.00 0.00 N ATOM 508 CA ILE A 34 3.716 -5.920 -4.324 1.00 0.00 C ATOM 509 C ILE A 34 4.932 -6.835 -4.423 1.00 0.00 C ATOM 510 O ILE A 34 4.849 -7.939 -4.963 1.00 0.00 O ATOM 511 CB ILE A 34 2.557 -6.694 -3.670 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.504 -5.722 -3.134 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.079 -7.586 -2.553 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.127 -6.335 -3.002 1.00 0.00 C ATOM 0 H ILE A 34 2.498 -5.825 -6.028 1.00 0.00 H new ATOM 0 HA ILE A 34 3.963 -5.058 -3.704 1.00 0.00 H new ATOM 0 HB ILE A 34 2.090 -7.326 -4.425 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.824 -5.354 -2.159 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.447 -4.859 -3.797 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.248 -8.127 -2.100 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.796 -8.298 -2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.568 -6.973 -1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.568 -5.589 -2.617 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.214 -6.678 -3.979 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.169 -7.180 -2.315 1.00 0.00 H new ATOM 526 N TYR A 35 6.060 -6.370 -3.899 1.00 0.00 N ATOM 527 CA TYR A 35 7.294 -7.146 -3.929 1.00 0.00 C ATOM 528 C TYR A 35 7.267 -8.253 -2.879 1.00 0.00 C ATOM 529 O TYR A 35 7.565 -9.411 -3.172 1.00 0.00 O ATOM 530 CB TYR A 35 8.500 -6.235 -3.694 1.00 0.00 C ATOM 531 CG TYR A 35 8.687 -5.189 -4.770 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.478 -5.495 -6.108 1.00 0.00 C ATOM 533 CD2 TYR A 35 9.073 -3.893 -4.447 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.648 -4.543 -7.094 1.00 0.00 C ATOM 535 CE2 TYR A 35 9.244 -2.934 -5.426 1.00 0.00 C ATOM 536 CZ TYR A 35 9.031 -3.264 -6.748 1.00 0.00 C ATOM 537 OH TYR A 35 9.201 -2.312 -7.727 1.00 0.00 O ATOM 0 H TYR A 35 6.146 -5.459 -3.448 1.00 0.00 H new ATOM 0 HA TYR A 35 7.380 -7.605 -4.914 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.387 -5.737 -2.731 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.400 -6.846 -3.633 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.177 -6.495 -6.383 1.00 0.00 H new ATOM 0 HD2 TYR A 35 9.242 -3.632 -3.413 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.482 -4.799 -8.130 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.543 -1.931 -5.158 1.00 0.00 H new ATOM 0 HH TYR A 35 8.599 -2.503 -8.477 1.00 0.00 H new ATOM 547 N LYS A 36 6.906 -7.888 -1.653 1.00 0.00 N ATOM 548 CA LYS A 36 6.837 -8.848 -0.558 1.00 0.00 C ATOM 549 C LYS A 36 5.694 -8.507 0.393 1.00 0.00 C ATOM 550 O LYS A 36 4.990 -7.517 0.200 1.00 0.00 O ATOM 551 CB LYS A 36 8.161 -8.876 0.208 1.00 0.00 C ATOM 552 CG LYS A 36 8.459 -7.587 0.954 1.00 0.00 C ATOM 553 CD LYS A 36 9.548 -7.785 1.996 1.00 0.00 C ATOM 554 CE LYS A 36 9.451 -6.750 3.107 1.00 0.00 C ATOM 555 NZ LYS A 36 10.713 -6.659 3.891 1.00 0.00 N ATOM 0 H LYS A 36 6.657 -6.934 -1.393 1.00 0.00 H new ATOM 0 HA LYS A 36 6.650 -9.834 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.142 -9.702 0.919 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.972 -9.077 -0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.768 -6.818 0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.551 -7.228 1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.469 -8.785 2.421 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.526 -7.718 1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.220 -5.776 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.627 -7.008 3.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.607 -5.943 4.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.921 -7.582 4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.495 -6.388 3.261 1.00 0.00 H new ATOM 569 N GLN A 37 5.519 -9.332 1.420 1.00 0.00 N ATOM 570 CA GLN A 37 4.463 -9.116 2.402 1.00 0.00 C ATOM 571 C GLN A 37 5.049 -8.756 3.763 1.00 0.00 C ATOM 572 O GLN A 37 5.952 -9.432 4.258 1.00 0.00 O ATOM 573 CB GLN A 37 3.588 -10.365 2.524 1.00 0.00 C ATOM 574 CG GLN A 37 2.636 -10.327 3.708 1.00 0.00 C ATOM 575 CD GLN A 37 3.245 -10.916 4.965 1.00 0.00 C ATOM 576 OE1 GLN A 37 2.409 -11.168 5.967 1.00 0.00 O flip ATOM 577 NE2 GLN A 37 4.453 -11.143 5.036 1.00 0.00 N flip ATOM 0 H GLN A 37 6.095 -10.156 1.594 1.00 0.00 H new ATOM 0 HA GLN A 37 3.849 -8.283 2.060 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.010 -10.485 1.608 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.230 -11.241 2.613 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.342 -9.295 3.900 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.728 -10.875 3.457 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.059 -10.934 4.242 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.848 -11.540 5.888 1.00 0.00 H new ATOM 586 N ILE A 38 4.531 -7.689 4.362 1.00 0.00 N ATOM 587 CA ILE A 38 5.004 -7.241 5.666 1.00 0.00 C ATOM 588 C ILE A 38 4.233 -7.920 6.793 1.00 0.00 C ATOM 589 O ILE A 38 4.823 -8.404 7.759 1.00 0.00 O ATOM 590 CB ILE A 38 4.873 -5.714 5.817 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.541 -5.003 4.639 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.485 -5.259 7.134 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.039 -4.859 4.791 1.00 0.00 C ATOM 0 H ILE A 38 3.784 -7.119 3.965 1.00 0.00 H new ATOM 0 HA ILE A 38 6.057 -7.516 5.732 1.00 0.00 H new ATOM 0 HB ILE A 38 3.815 -5.453 5.820 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.328 -5.555 3.724 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.099 -4.013 4.524 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.385 -4.178 7.227 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.968 -5.744 7.962 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.541 -5.529 7.157 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.446 -4.346 3.919 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.260 -4.281 5.688 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.493 -5.846 4.875 1.00 0.00 H new ATOM 605 N ASP A 39 2.912 -7.955 6.661 1.00 0.00 N ATOM 606 CA ASP A 39 2.059 -8.578 7.667 1.00 0.00 C ATOM 607 C ASP A 39 0.771 -9.101 7.039 1.00 0.00 C ATOM 608 O ASP A 39 0.539 -8.930 5.843 1.00 0.00 O ATOM 609 CB ASP A 39 1.731 -7.580 8.778 1.00 0.00 C ATOM 610 CG ASP A 39 1.435 -8.261 10.100 1.00 0.00 C ATOM 611 OD1 ASP A 39 0.258 -8.597 10.344 1.00 0.00 O ATOM 612 OD2 ASP A 39 2.382 -8.458 10.890 1.00 0.00 O ATOM 0 H ASP A 39 2.408 -7.559 5.867 1.00 0.00 H new ATOM 0 HA ASP A 39 2.601 -9.421 8.096 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.569 -6.895 8.905 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.871 -6.980 8.481 1.00 0.00 H new ATOM 617 N GLN A 40 -0.062 -9.739 7.855 1.00 0.00 N ATOM 618 CA GLN A 40 -1.326 -10.288 7.378 1.00 0.00 C ATOM 619 C GLN A 40 -2.264 -9.176 6.920 1.00 0.00 C ATOM 620 O GLN A 40 -3.277 -9.434 6.271 1.00 0.00 O ATOM 621 CB GLN A 40 -1.994 -11.115 8.478 1.00 0.00 C ATOM 622 CG GLN A 40 -3.253 -11.834 8.019 1.00 0.00 C ATOM 623 CD GLN A 40 -2.963 -12.943 7.027 1.00 0.00 C ATOM 624 OE1 GLN A 40 -2.706 -12.569 5.779 1.00 0.00 O flip ATOM 625 NE2 GLN A 40 -2.971 -14.123 7.378 1.00 0.00 N flip ATOM 0 H GLN A 40 0.115 -9.888 8.848 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.115 -10.934 6.526 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.281 -11.850 8.852 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.243 -10.460 9.313 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.765 -12.252 8.886 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.933 -11.114 7.564 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.174 -14.365 8.348 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.775 -14.858 6.699 1.00 0.00 H new ATOM 634 N ASN A 41 -1.920 -7.939 7.263 1.00 0.00 N ATOM 635 CA ASN A 41 -2.732 -6.788 6.888 1.00 0.00 C ATOM 636 C ASN A 41 -1.867 -5.685 6.286 1.00 0.00 C ATOM 637 O ASN A 41 -2.305 -4.542 6.153 1.00 0.00 O ATOM 638 CB ASN A 41 -3.488 -6.252 8.105 1.00 0.00 C ATOM 639 CG ASN A 41 -4.810 -5.611 7.729 1.00 0.00 C ATOM 640 OD1 ASN A 41 -5.904 -6.174 8.230 1.00 0.00 O flip ATOM 641 ND2 ASN A 41 -4.847 -4.622 6.997 1.00 0.00 N flip ATOM 0 H ASN A 41 -1.084 -7.708 7.800 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.451 -7.112 6.136 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.669 -7.068 8.805 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.867 -5.521 8.622 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -3.981 -4.223 6.635 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.744 -4.202 6.753 1.00 0.00 H new ATOM 648 N TRP A 42 -0.638 -6.035 5.925 1.00 0.00 N ATOM 649 CA TRP A 42 0.289 -5.075 5.337 1.00 0.00 C ATOM 650 C TRP A 42 1.104 -5.718 4.221 1.00 0.00 C ATOM 651 O TRP A 42 1.410 -6.909 4.271 1.00 0.00 O ATOM 652 CB TRP A 42 1.223 -4.514 6.410 1.00 0.00 C ATOM 653 CG TRP A 42 0.505 -3.762 7.490 1.00 0.00 C ATOM 654 CD1 TRP A 42 -0.186 -4.296 8.540 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.405 -2.340 7.623 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.709 -3.292 9.318 1.00 0.00 N ATOM 657 CE2 TRP A 42 -0.360 -2.083 8.778 1.00 0.00 C ATOM 658 CE3 TRP A 42 0.889 -1.260 6.881 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.651 -0.790 9.204 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.599 0.023 7.305 1.00 0.00 C ATOM 661 CH2 TRP A 42 -0.164 0.250 8.458 1.00 0.00 C ATOM 0 H TRP A 42 -0.260 -6.977 6.029 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.294 -4.259 4.911 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.783 -5.334 6.859 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.950 -3.853 5.939 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.304 -5.352 8.731 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.267 -3.425 10.161 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.479 -1.425 5.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.240 -0.613 10.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.967 0.865 6.738 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.372 1.265 8.764 1.00 0.00 H new ATOM 672 N TYR A 43 1.453 -4.923 3.215 1.00 0.00 N ATOM 673 CA TYR A 43 2.231 -5.417 2.086 1.00 0.00 C ATOM 674 C TYR A 43 3.348 -4.442 1.727 1.00 0.00 C ATOM 675 O TYR A 43 3.491 -3.390 2.348 1.00 0.00 O ATOM 676 CB TYR A 43 1.325 -5.640 0.874 1.00 0.00 C ATOM 677 CG TYR A 43 0.467 -6.880 0.979 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.040 -8.145 1.012 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.918 -6.787 1.048 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.260 -9.281 1.108 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.706 -7.917 1.145 1.00 0.00 C ATOM 682 CZ TYR A 43 -1.113 -9.162 1.174 1.00 0.00 C ATOM 683 OH TYR A 43 -1.894 -10.291 1.271 1.00 0.00 O ATOM 0 H TYR A 43 1.209 -3.934 3.159 1.00 0.00 H new ATOM 0 HA TYR A 43 2.681 -6.367 2.375 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.679 -4.771 0.749 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.942 -5.710 -0.022 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.114 -8.242 0.962 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.386 -5.814 1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.722 -10.257 1.131 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.781 -7.826 1.198 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.839 -10.033 1.309 1.00 0.00 H new ATOM 693 N GLU A 44 4.137 -4.802 0.719 1.00 0.00 N ATOM 694 CA GLU A 44 5.242 -3.959 0.277 1.00 0.00 C ATOM 695 C GLU A 44 5.344 -3.950 -1.246 1.00 0.00 C ATOM 696 O GLU A 44 5.228 -4.989 -1.893 1.00 0.00 O ATOM 697 CB GLU A 44 6.560 -4.448 0.883 1.00 0.00 C ATOM 698 CG GLU A 44 7.773 -3.661 0.417 1.00 0.00 C ATOM 699 CD GLU A 44 8.899 -3.670 1.432 1.00 0.00 C ATOM 700 OE1 GLU A 44 8.716 -3.100 2.528 1.00 0.00 O ATOM 701 OE2 GLU A 44 9.965 -4.247 1.130 1.00 0.00 O ATOM 0 H GLU A 44 4.032 -5.670 0.194 1.00 0.00 H new ATOM 0 HA GLU A 44 5.048 -2.942 0.618 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.495 -4.389 1.969 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.699 -5.499 0.629 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.133 -4.079 -0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.478 -2.631 0.216 1.00 0.00 H new ATOM 708 N GLY A 45 5.561 -2.766 -1.812 1.00 0.00 N ATOM 709 CA GLY A 45 5.674 -2.642 -3.253 1.00 0.00 C ATOM 710 C GLY A 45 6.282 -1.320 -3.675 1.00 0.00 C ATOM 711 O GLY A 45 7.007 -0.689 -2.906 1.00 0.00 O ATOM 0 H GLY A 45 5.660 -1.891 -1.298 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.285 -3.459 -3.638 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.686 -2.744 -3.702 1.00 0.00 H new ATOM 715 N GLU A 46 5.989 -0.900 -4.902 1.00 0.00 N ATOM 716 CA GLU A 46 6.516 0.355 -5.426 1.00 0.00 C ATOM 717 C GLU A 46 5.413 1.172 -6.092 1.00 0.00 C ATOM 718 O GLU A 46 4.450 0.619 -6.624 1.00 0.00 O ATOM 719 CB GLU A 46 7.641 0.084 -6.427 1.00 0.00 C ATOM 720 CG GLU A 46 8.248 1.345 -7.017 1.00 0.00 C ATOM 721 CD GLU A 46 9.162 1.059 -8.192 1.00 0.00 C ATOM 722 OE1 GLU A 46 8.660 0.588 -9.234 1.00 0.00 O ATOM 723 OE2 GLU A 46 10.380 1.306 -8.069 1.00 0.00 O ATOM 0 H GLU A 46 5.390 -1.410 -5.551 1.00 0.00 H new ATOM 0 HA GLU A 46 6.915 0.929 -4.590 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.425 -0.490 -5.933 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.254 -0.536 -7.236 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.448 2.013 -7.338 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.810 1.869 -6.244 1.00 0.00 H new ATOM 730 N HIS A 47 5.561 2.493 -6.058 1.00 0.00 N ATOM 731 CA HIS A 47 4.577 3.388 -6.658 1.00 0.00 C ATOM 732 C HIS A 47 5.155 4.788 -6.838 1.00 0.00 C ATOM 733 O HIS A 47 5.652 5.393 -5.887 1.00 0.00 O ATOM 734 CB HIS A 47 3.318 3.450 -5.793 1.00 0.00 C ATOM 735 CG HIS A 47 2.258 4.354 -6.342 1.00 0.00 C ATOM 736 ND1 HIS A 47 1.914 5.554 -5.756 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.466 4.229 -7.433 1.00 0.00 C ATOM 738 CE1 HIS A 47 0.955 6.127 -6.461 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.664 5.343 -7.484 1.00 0.00 N ATOM 0 H HIS A 47 6.352 2.967 -5.622 1.00 0.00 H new ATOM 0 HA HIS A 47 4.314 2.994 -7.640 1.00 0.00 H new ATOM 0 HB2 HIS A 47 2.909 2.445 -5.689 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.590 3.788 -4.793 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.465 3.406 -8.133 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.488 7.075 -6.239 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -0.041 5.534 -8.196 1.00 0.00 H new ATOM 748 N HIS A 48 5.088 5.299 -8.064 1.00 0.00 N ATOM 749 CA HIS A 48 5.605 6.628 -8.368 1.00 0.00 C ATOM 750 C HIS A 48 7.072 6.745 -7.967 1.00 0.00 C ATOM 751 O HIS A 48 7.464 7.684 -7.275 1.00 0.00 O ATOM 752 CB HIS A 48 4.781 7.696 -7.648 1.00 0.00 C ATOM 753 CG HIS A 48 4.992 9.078 -8.185 1.00 0.00 C ATOM 754 ND1 HIS A 48 4.819 10.215 -7.424 1.00 0.00 N ATOM 755 CD2 HIS A 48 5.364 9.503 -9.414 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.076 11.280 -8.163 1.00 0.00 C ATOM 757 NE2 HIS A 48 5.409 10.875 -9.375 1.00 0.00 N ATOM 0 H HIS A 48 4.681 4.812 -8.863 1.00 0.00 H new ATOM 0 HA HIS A 48 5.527 6.784 -9.444 1.00 0.00 H new ATOM 0 HB2 HIS A 48 3.724 7.442 -7.727 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.034 7.685 -6.588 1.00 0.00 H new ATOM 0 HD2 HIS A 48 5.585 8.879 -10.268 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.023 12.307 -7.832 1.00 0.00 H new ATOM 0 HE2 HIS A 48 5.659 11.482 -10.155 1.00 0.00 H new ATOM 766 N GLY A 49 7.880 5.785 -8.407 1.00 0.00 N ATOM 767 CA GLY A 49 9.294 5.798 -8.083 1.00 0.00 C ATOM 768 C GLY A 49 9.546 5.844 -6.589 1.00 0.00 C ATOM 769 O GLY A 49 10.486 6.494 -6.131 1.00 0.00 O ATOM 0 H GLY A 49 7.580 4.998 -8.982 1.00 0.00 H new ATOM 0 HA2 GLY A 49 9.768 4.910 -8.501 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.764 6.661 -8.554 1.00 0.00 H new ATOM 773 N ARG A 50 8.705 5.153 -5.827 1.00 0.00 N ATOM 774 CA ARG A 50 8.840 5.120 -4.376 1.00 0.00 C ATOM 775 C ARG A 50 8.610 3.709 -3.840 1.00 0.00 C ATOM 776 O ARG A 50 7.835 2.938 -4.406 1.00 0.00 O ATOM 777 CB ARG A 50 7.850 6.090 -3.728 1.00 0.00 C ATOM 778 CG ARG A 50 8.152 6.383 -2.267 1.00 0.00 C ATOM 779 CD ARG A 50 7.568 7.719 -1.835 1.00 0.00 C ATOM 780 NE ARG A 50 7.946 8.064 -0.467 1.00 0.00 N ATOM 781 CZ ARG A 50 7.564 9.182 0.141 1.00 0.00 C ATOM 782 NH1 ARG A 50 6.797 10.057 -0.494 1.00 0.00 N ATOM 783 NH2 ARG A 50 7.949 9.426 1.387 1.00 0.00 N ATOM 0 H ARG A 50 7.923 4.608 -6.190 1.00 0.00 H new ATOM 0 HA ARG A 50 9.856 5.425 -4.124 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.854 7.026 -4.286 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.845 5.676 -3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.744 5.588 -1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.231 6.389 -2.111 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.910 8.501 -2.514 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.481 7.682 -1.913 1.00 0.00 H new ATOM 0 HE ARG A 50 8.535 7.411 0.050 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.499 9.873 -1.452 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.505 10.914 -0.025 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.539 8.755 1.879 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.655 10.285 1.853 1.00 0.00 H new ATOM 797 N VAL A 51 9.289 3.379 -2.747 1.00 0.00 N ATOM 798 CA VAL A 51 9.159 2.062 -2.134 1.00 0.00 C ATOM 799 C VAL A 51 8.746 2.175 -0.671 1.00 0.00 C ATOM 800 O VAL A 51 9.292 2.984 0.078 1.00 0.00 O ATOM 801 CB VAL A 51 10.475 1.268 -2.226 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.340 -0.073 -1.521 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.882 1.078 -3.679 1.00 0.00 C ATOM 0 H VAL A 51 9.935 4.005 -2.267 1.00 0.00 H new ATOM 0 HA VAL A 51 8.384 1.531 -2.686 1.00 0.00 H new ATOM 0 HB VAL A 51 11.258 1.837 -1.725 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.280 -0.620 -1.597 1.00 0.00 H new ATOM 0 HG12 VAL A 51 10.099 0.091 -0.471 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.544 -0.652 -1.990 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.814 0.515 -3.725 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.101 0.531 -4.207 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.023 2.052 -4.148 1.00 0.00 H new ATOM 813 N GLY A 52 7.779 1.356 -0.270 1.00 0.00 N ATOM 814 CA GLY A 52 7.309 1.379 1.103 1.00 0.00 C ATOM 815 C GLY A 52 6.256 0.323 1.374 1.00 0.00 C ATOM 816 O GLY A 52 5.998 -0.536 0.531 1.00 0.00 O ATOM 0 H GLY A 52 7.312 0.677 -0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.153 1.226 1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.898 2.363 1.326 1.00 0.00 H new ATOM 820 N ILE A 53 5.646 0.387 2.553 1.00 0.00 N ATOM 821 CA ILE A 53 4.615 -0.572 2.931 1.00 0.00 C ATOM 822 C ILE A 53 3.241 0.089 2.979 1.00 0.00 C ATOM 823 O ILE A 53 3.131 1.314 3.038 1.00 0.00 O ATOM 824 CB ILE A 53 4.914 -1.208 4.301 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.757 -0.171 5.415 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.315 -1.801 4.315 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.613 -0.781 6.792 1.00 0.00 C ATOM 0 H ILE A 53 5.848 1.092 3.262 1.00 0.00 H new ATOM 0 HA ILE A 53 4.614 -1.352 2.170 1.00 0.00 H new ATOM 0 HB ILE A 53 4.199 -2.012 4.476 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.623 0.491 5.409 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.883 0.445 5.206 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.512 -2.247 5.290 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.394 -2.567 3.543 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.045 -1.015 4.122 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.506 0.012 7.532 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.731 -1.421 6.816 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.498 -1.374 7.022 1.00 0.00 H new ATOM 839 N PHE A 54 2.196 -0.731 2.957 1.00 0.00 N ATOM 840 CA PHE A 54 0.828 -0.227 2.999 1.00 0.00 C ATOM 841 C PHE A 54 -0.140 -1.317 3.447 1.00 0.00 C ATOM 842 O PHE A 54 0.085 -2.509 3.234 1.00 0.00 O ATOM 843 CB PHE A 54 0.415 0.304 1.624 1.00 0.00 C ATOM 844 CG PHE A 54 0.831 -0.586 0.488 1.00 0.00 C ATOM 845 CD1 PHE A 54 0.065 -1.686 0.136 1.00 0.00 C ATOM 846 CD2 PHE A 54 1.988 -0.323 -0.227 1.00 0.00 C ATOM 847 CE1 PHE A 54 0.445 -2.507 -0.909 1.00 0.00 C ATOM 848 CE2 PHE A 54 2.372 -1.141 -1.273 1.00 0.00 C ATOM 849 CZ PHE A 54 1.601 -2.234 -1.614 1.00 0.00 C ATOM 0 H PHE A 54 2.270 -1.747 2.910 1.00 0.00 H new ATOM 0 HA PHE A 54 0.790 0.588 3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.668 0.427 1.601 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.851 1.292 1.479 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.839 -1.904 0.685 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.596 0.530 0.036 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.161 -3.361 -1.174 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.276 -0.925 -1.824 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.901 -2.874 -2.430 1.00 0.00 H new ATOM 859 N PRO A 55 -1.245 -0.902 4.085 1.00 0.00 N ATOM 860 CA PRO A 55 -2.270 -1.827 4.577 1.00 0.00 C ATOM 861 C PRO A 55 -3.052 -2.482 3.444 1.00 0.00 C ATOM 862 O PRO A 55 -3.408 -1.828 2.463 1.00 0.00 O ATOM 863 CB PRO A 55 -3.188 -0.929 5.410 1.00 0.00 C ATOM 864 CG PRO A 55 -3.008 0.434 4.835 1.00 0.00 C ATOM 865 CD PRO A 55 -1.578 0.503 4.373 1.00 0.00 C ATOM 0 HA PRO A 55 -1.836 -2.654 5.138 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.226 -1.253 5.343 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.914 -0.953 6.465 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.695 0.601 4.005 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.215 1.202 5.580 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.471 1.131 3.488 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.927 0.921 5.141 1.00 0.00 H new ATOM 873 N ARG A 56 -3.317 -3.777 3.585 1.00 0.00 N ATOM 874 CA ARG A 56 -4.056 -4.520 2.572 1.00 0.00 C ATOM 875 C ARG A 56 -5.487 -4.002 2.454 1.00 0.00 C ATOM 876 O ARG A 56 -6.036 -3.907 1.356 1.00 0.00 O ATOM 877 CB ARG A 56 -4.069 -6.012 2.911 1.00 0.00 C ATOM 878 CG ARG A 56 -5.186 -6.783 2.227 1.00 0.00 C ATOM 879 CD ARG A 56 -6.450 -6.799 3.071 1.00 0.00 C ATOM 880 NE ARG A 56 -7.393 -7.821 2.625 1.00 0.00 N ATOM 881 CZ ARG A 56 -8.141 -7.705 1.533 1.00 0.00 C ATOM 882 NH1 ARG A 56 -8.056 -6.618 0.780 1.00 0.00 N ATOM 883 NH2 ARG A 56 -8.975 -8.679 1.193 1.00 0.00 N ATOM 0 H ARG A 56 -3.031 -4.333 4.391 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.555 -4.376 1.615 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.111 -6.449 2.627 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.166 -6.130 3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.400 -6.332 1.258 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.861 -7.806 2.038 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -6.187 -6.978 4.114 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.928 -5.820 3.026 1.00 0.00 H new ATOM 0 HE ARG A 56 -7.482 -8.671 3.182 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -7.415 -5.868 1.038 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -8.631 -6.532 -0.058 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -9.042 -9.517 1.770 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.549 -8.589 0.355 1.00 0.00 H new ATOM 897 N THR A 57 -6.086 -3.669 3.593 1.00 0.00 N ATOM 898 CA THR A 57 -7.453 -3.162 3.618 1.00 0.00 C ATOM 899 C THR A 57 -7.609 -1.956 2.699 1.00 0.00 C ATOM 900 O THR A 57 -8.725 -1.559 2.364 1.00 0.00 O ATOM 901 CB THR A 57 -7.879 -2.766 5.044 1.00 0.00 C ATOM 902 OG1 THR A 57 -7.195 -3.579 6.003 1.00 0.00 O ATOM 903 CG2 THR A 57 -9.382 -2.919 5.222 1.00 0.00 C ATOM 0 H THR A 57 -5.646 -3.741 4.510 1.00 0.00 H new ATOM 0 HA THR A 57 -8.096 -3.969 3.266 1.00 0.00 H new ATOM 0 HB THR A 57 -7.615 -1.720 5.201 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.470 -3.320 6.907 1.00 0.00 H new ATOM 0 HG21 THR A 57 -9.659 -2.634 6.237 1.00 0.00 H new ATOM 0 HG22 THR A 57 -9.900 -2.276 4.510 1.00 0.00 H new ATOM 0 HG23 THR A 57 -9.665 -3.957 5.047 1.00 0.00 H new ATOM 911 N TYR A 58 -6.484 -1.378 2.294 1.00 0.00 N ATOM 912 CA TYR A 58 -6.496 -0.215 1.414 1.00 0.00 C ATOM 913 C TYR A 58 -6.409 -0.637 -0.049 1.00 0.00 C ATOM 914 O TYR A 58 -6.932 0.040 -0.934 1.00 0.00 O ATOM 915 CB TYR A 58 -5.337 0.722 1.757 1.00 0.00 C ATOM 916 CG TYR A 58 -5.687 1.766 2.793 1.00 0.00 C ATOM 917 CD1 TYR A 58 -5.885 1.413 4.123 1.00 0.00 C ATOM 918 CD2 TYR A 58 -5.821 3.104 2.443 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.205 2.363 5.073 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.140 4.060 3.388 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.332 3.685 4.701 1.00 0.00 C ATOM 922 OH TYR A 58 -6.651 4.635 5.644 1.00 0.00 O ATOM 0 H TYR A 58 -5.552 -1.695 2.561 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.438 0.313 1.565 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.497 0.129 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.004 1.222 0.848 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.787 0.379 4.418 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.673 3.402 1.415 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.355 2.072 6.102 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.239 5.096 3.100 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.701 5.516 5.217 1.00 0.00 H new ATOM 932 N ILE A 59 -5.744 -1.761 -0.294 1.00 0.00 N ATOM 933 CA ILE A 59 -5.589 -2.276 -1.649 1.00 0.00 C ATOM 934 C ILE A 59 -6.433 -3.527 -1.862 1.00 0.00 C ATOM 935 O ILE A 59 -7.114 -3.991 -0.948 1.00 0.00 O ATOM 936 CB ILE A 59 -4.117 -2.604 -1.961 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.649 -3.796 -1.123 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.237 -1.390 -1.704 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.871 -5.132 -1.796 1.00 0.00 C ATOM 0 H ILE A 59 -5.304 -2.332 0.428 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.930 -1.492 -2.325 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.035 -2.870 -3.015 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.588 -3.681 -0.903 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.175 -3.787 -0.168 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.200 -1.638 -1.929 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.559 -0.566 -2.340 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.321 -1.095 -0.658 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.516 -5.931 -1.145 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.935 -5.269 -1.991 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.323 -5.161 -2.738 1.00 0.00 H new ATOM 951 N GLU A 60 -6.383 -4.070 -3.075 1.00 0.00 N ATOM 952 CA GLU A 60 -7.143 -5.269 -3.407 1.00 0.00 C ATOM 953 C GLU A 60 -6.358 -6.164 -4.361 1.00 0.00 C ATOM 954 O GLU A 60 -6.058 -5.774 -5.490 1.00 0.00 O ATOM 955 CB GLU A 60 -8.487 -4.891 -4.033 1.00 0.00 C ATOM 956 CG GLU A 60 -9.185 -6.051 -4.724 1.00 0.00 C ATOM 957 CD GLU A 60 -9.477 -7.201 -3.780 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.201 -6.985 -2.786 1.00 0.00 O ATOM 959 OE2 GLU A 60 -8.980 -8.318 -4.036 1.00 0.00 O ATOM 0 H GLU A 60 -5.824 -3.698 -3.843 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.323 -5.821 -2.485 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.141 -4.495 -3.256 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.329 -4.090 -4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -10.119 -5.699 -5.162 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.563 -6.408 -5.544 1.00 0.00 H new ATOM 966 N LEU A 61 -6.029 -7.365 -3.900 1.00 0.00 N ATOM 967 CA LEU A 61 -5.278 -8.317 -4.712 1.00 0.00 C ATOM 968 C LEU A 61 -6.064 -8.707 -5.960 1.00 0.00 C ATOM 969 O LEU A 61 -7.039 -9.456 -5.884 1.00 0.00 O ATOM 970 CB LEU A 61 -4.946 -9.566 -3.893 1.00 0.00 C ATOM 971 CG LEU A 61 -3.908 -9.386 -2.785 1.00 0.00 C ATOM 972 CD1 LEU A 61 -4.012 -10.511 -1.768 1.00 0.00 C ATOM 973 CD2 LEU A 61 -2.506 -9.324 -3.374 1.00 0.00 C ATOM 0 H LEU A 61 -6.270 -7.703 -2.968 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.350 -7.838 -5.024 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.867 -9.937 -3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.590 -10.339 -4.574 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.108 -8.444 -2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.265 -10.366 -0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -5.007 -10.509 -1.323 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.838 -11.466 -2.263 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.780 -9.196 -2.572 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.295 -10.250 -3.910 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.438 -8.482 -4.063 1.00 0.00 H new ATOM 985 N LEU A 62 -5.632 -8.197 -7.108 1.00 0.00 N ATOM 986 CA LEU A 62 -6.293 -8.494 -8.374 1.00 0.00 C ATOM 987 C LEU A 62 -6.075 -9.949 -8.774 1.00 0.00 C ATOM 988 O LEU A 62 -7.020 -10.656 -9.124 1.00 0.00 O ATOM 989 CB LEU A 62 -5.773 -7.567 -9.473 1.00 0.00 C ATOM 990 CG LEU A 62 -6.005 -6.071 -9.255 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.957 -5.255 -9.995 1.00 0.00 C ATOM 992 CD2 LEU A 62 -7.405 -5.677 -9.705 1.00 0.00 C ATOM 0 H LEU A 62 -4.827 -7.576 -7.188 1.00 0.00 H new ATOM 0 HA LEU A 62 -7.363 -8.329 -8.245 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.702 -7.735 -9.586 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.242 -7.854 -10.414 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.914 -5.861 -8.189 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -5.138 -4.193 -9.828 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.965 -5.516 -9.626 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.015 -5.470 -11.062 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.552 -4.609 -9.542 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.523 -5.903 -10.765 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.143 -6.237 -9.130 1.00 0.00 H new