USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 127:sc= -0.845 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -4.37! X(o=-4.4!,f=-4.1) USER MOD Single : A 52 SER OG : rot 53:sc= 0.287 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 ASN : amide:sc= -0.144 K(o=-0.14,f=-2.2!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 ASN : amide:sc= -3.3 K(o=-3.3,f=-6.3!) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl 162:sc= -0.0126 (180deg=-0.214) USER MOD Single : B 78 SER OG : rot 180:sc= 0 USER MOD Single : B 82 SER OG : rot 180:sc= 0 USER MOD Single : B 83 THR OG1 : rot -38:sc= 0.472 USER MOD Single : B 84 LYS NZ :NH3+ -139:sc= 0.258 (180deg=-0.017) USER MOD ----------------------------------------------------------------- ATOM 50 N ARG A 19 -8.398 -5.522 2.750 1.00 0.00 N ATOM 51 CA ARG A 19 -7.439 -5.529 1.648 1.00 0.00 C ATOM 52 C ARG A 19 -7.457 -4.186 0.925 1.00 0.00 C ATOM 53 O ARG A 19 -7.717 -4.116 -0.276 1.00 0.00 O ATOM 54 CB ARG A 19 -7.750 -6.660 0.661 1.00 0.00 C ATOM 55 CG ARG A 19 -8.975 -7.486 1.027 1.00 0.00 C ATOM 56 CD ARG A 19 -8.721 -8.973 0.840 1.00 0.00 C ATOM 57 NE ARG A 19 -8.640 -9.683 2.115 1.00 0.00 N ATOM 58 CZ ARG A 19 -8.223 -10.940 2.235 1.00 0.00 C ATOM 59 NH1 ARG A 19 -7.843 -11.624 1.162 1.00 0.00 N ATOM 60 NH2 ARG A 19 -8.185 -11.517 3.428 1.00 0.00 N ATOM 0 HA ARG A 19 -6.445 -5.697 2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.897 -6.232 -0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.885 -7.321 0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.250 -7.290 2.063 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.819 -7.180 0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.520 -9.403 0.236 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.792 -9.115 0.287 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.919 -9.186 2.961 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.870 -11.185 0.242 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.524 -12.588 1.258 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.476 -10.997 4.256 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.865 -12.481 3.518 1.00 0.00 H new ATOM 74 N TRP A 20 -7.196 -3.119 1.676 1.00 0.00 N ATOM 75 CA TRP A 20 -7.193 -1.768 1.135 1.00 0.00 C ATOM 76 C TRP A 20 -6.048 -0.959 1.727 1.00 0.00 C ATOM 77 O TRP A 20 -5.542 -1.286 2.798 1.00 0.00 O ATOM 78 CB TRP A 20 -8.537 -1.093 1.420 1.00 0.00 C ATOM 79 CG TRP A 20 -9.669 -1.788 0.742 1.00 0.00 C ATOM 80 CD1 TRP A 20 -10.301 -2.921 1.163 1.00 0.00 C ATOM 81 CD2 TRP A 20 -10.288 -1.410 -0.490 1.00 0.00 C ATOM 82 NE1 TRP A 20 -11.270 -3.280 0.258 1.00 0.00 N ATOM 83 CE2 TRP A 20 -11.282 -2.364 -0.764 1.00 0.00 C ATOM 84 CE3 TRP A 20 -10.095 -0.357 -1.388 1.00 0.00 C ATOM 85 CZ2 TRP A 20 -12.078 -2.296 -1.903 1.00 0.00 C ATOM 86 CZ3 TRP A 20 -10.889 -0.289 -2.516 1.00 0.00 C ATOM 87 CH2 TRP A 20 -11.869 -1.256 -2.766 1.00 0.00 C ATOM 0 H TRP A 20 -6.982 -3.169 2.672 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.048 -1.818 0.056 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.714 -1.078 2.495 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.499 -0.055 1.088 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.073 -3.456 2.073 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -11.880 -4.094 0.333 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.338 0.391 -1.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -12.836 -3.040 -2.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -10.751 0.522 -3.215 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -12.472 -1.179 -3.658 1.00 0.00 H new ATOM 98 N ALA A 21 -5.624 0.082 1.026 1.00 0.00 N ATOM 99 CA ALA A 21 -4.541 0.914 1.505 1.00 0.00 C ATOM 100 C ALA A 21 -4.924 2.382 1.425 1.00 0.00 C ATOM 101 O ALA A 21 -4.913 2.978 0.348 1.00 0.00 O ATOM 102 CB ALA A 21 -3.280 0.653 0.697 1.00 0.00 C ATOM 0 H ALA A 21 -6.014 0.366 0.128 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.346 0.664 2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.473 1.285 1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.995 -0.394 0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.467 0.881 -0.352 1.00 0.00 H new ATOM 108 N ARG A 22 -5.239 2.969 2.572 1.00 0.00 N ATOM 109 CA ARG A 22 -5.597 4.375 2.619 1.00 0.00 C ATOM 110 C ARG A 22 -4.440 5.158 3.206 1.00 0.00 C ATOM 111 O ARG A 22 -4.131 5.045 4.394 1.00 0.00 O ATOM 112 CB ARG A 22 -6.874 4.590 3.436 1.00 0.00 C ATOM 113 CG ARG A 22 -7.112 6.036 3.842 1.00 0.00 C ATOM 114 CD ARG A 22 -8.278 6.156 4.809 1.00 0.00 C ATOM 115 NE ARG A 22 -8.094 5.323 5.995 1.00 0.00 N ATOM 116 CZ ARG A 22 -8.153 5.787 7.240 1.00 0.00 C ATOM 117 NH1 ARG A 22 -8.396 7.071 7.463 1.00 0.00 N ATOM 118 NH2 ARG A 22 -7.969 4.965 8.264 1.00 0.00 N ATOM 0 H ARG A 22 -5.253 2.495 3.475 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.797 4.729 1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.728 4.241 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.827 3.974 4.334 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.211 6.439 4.305 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.310 6.637 2.954 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.392 7.197 5.111 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.200 5.868 4.303 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.910 4.329 5.861 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.539 7.707 6.678 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.440 7.423 8.419 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.782 3.976 8.097 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.014 5.321 9.219 1.00 0.00 H new ATOM 132 N ALA A 23 -3.789 5.928 2.352 1.00 0.00 N ATOM 133 CA ALA A 23 -2.636 6.714 2.756 1.00 0.00 C ATOM 134 C ALA A 23 -3.030 7.975 3.505 1.00 0.00 C ATOM 135 O ALA A 23 -3.684 8.858 2.953 1.00 0.00 O ATOM 136 CB ALA A 23 -1.795 7.072 1.542 1.00 0.00 C ATOM 0 H ALA A 23 -4.041 6.026 1.369 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.051 6.099 3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.934 7.661 1.857 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.452 6.159 1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.395 7.653 0.842 1.00 0.00 H new ATOM 142 N LEU A 24 -2.586 8.066 4.754 1.00 0.00 N ATOM 143 CA LEU A 24 -2.844 9.238 5.577 1.00 0.00 C ATOM 144 C LEU A 24 -1.676 10.198 5.410 1.00 0.00 C ATOM 145 O LEU A 24 -1.768 11.389 5.707 1.00 0.00 O ATOM 146 CB LEU A 24 -3.009 8.846 7.048 1.00 0.00 C ATOM 147 CG LEU A 24 -3.722 7.514 7.290 1.00 0.00 C ATOM 148 CD1 LEU A 24 -3.552 7.074 8.735 1.00 0.00 C ATOM 149 CD2 LEU A 24 -5.198 7.626 6.936 1.00 0.00 C ATOM 0 H LEU A 24 -2.044 7.338 5.219 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.772 9.715 5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.022 8.801 7.508 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.563 9.634 7.558 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.271 6.760 6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.065 6.125 8.889 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.492 6.953 8.956 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.977 7.828 9.397 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.689 6.669 7.115 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.663 8.393 7.555 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.301 7.896 5.885 1.00 0.00 H new ATOM 161 N TYR A 25 -0.580 9.641 4.901 1.00 0.00 N ATOM 162 CA TYR A 25 0.643 10.386 4.638 1.00 0.00 C ATOM 163 C TYR A 25 1.156 10.034 3.246 1.00 0.00 C ATOM 164 O TYR A 25 0.571 9.195 2.559 1.00 0.00 O ATOM 165 CB TYR A 25 1.723 10.059 5.673 1.00 0.00 C ATOM 166 CG TYR A 25 1.240 10.030 7.106 1.00 0.00 C ATOM 167 CD1 TYR A 25 0.534 8.941 7.603 1.00 0.00 C ATOM 168 CD2 TYR A 25 1.505 11.088 7.966 1.00 0.00 C ATOM 169 CE1 TYR A 25 0.104 8.909 8.915 1.00 0.00 C ATOM 170 CE2 TYR A 25 1.079 11.062 9.281 1.00 0.00 C ATOM 171 CZ TYR A 25 0.379 9.971 9.749 1.00 0.00 C ATOM 172 OH TYR A 25 -0.046 9.941 11.057 1.00 0.00 O ATOM 0 H TYR A 25 -0.518 8.652 4.658 1.00 0.00 H new ATOM 0 HA TYR A 25 0.418 11.451 4.701 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.157 9.089 5.431 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.522 10.795 5.589 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.318 8.106 6.953 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.053 11.945 7.602 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.445 8.056 9.286 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.294 11.892 9.938 1.00 0.00 H new ATOM 0 HH TYR A 25 0.230 10.765 11.510 1.00 0.00 H new ATOM 182 N ASP A 26 2.246 10.671 2.834 1.00 0.00 N ATOM 183 CA ASP A 26 2.834 10.414 1.522 1.00 0.00 C ATOM 184 C ASP A 26 3.126 8.921 1.324 1.00 0.00 C ATOM 185 O ASP A 26 2.873 8.102 2.209 1.00 0.00 O ATOM 186 CB ASP A 26 4.112 11.244 1.349 1.00 0.00 C ATOM 187 CG ASP A 26 5.376 10.415 1.463 1.00 0.00 C ATOM 188 OD1 ASP A 26 5.752 10.058 2.599 1.00 0.00 O ATOM 189 OD2 ASP A 26 5.987 10.123 0.415 1.00 0.00 O ATOM 0 H ASP A 26 2.741 11.369 3.388 1.00 0.00 H new ATOM 0 HA ASP A 26 2.113 10.711 0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.092 11.734 0.375 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.132 12.032 2.102 1.00 0.00 H new ATOM 194 N PHE A 27 3.641 8.575 0.148 1.00 0.00 N ATOM 195 CA PHE A 27 3.943 7.183 -0.188 1.00 0.00 C ATOM 196 C PHE A 27 5.435 6.863 -0.077 1.00 0.00 C ATOM 197 O PHE A 27 6.288 7.707 -0.350 1.00 0.00 O ATOM 198 CB PHE A 27 3.474 6.891 -1.609 1.00 0.00 C ATOM 199 CG PHE A 27 4.298 7.578 -2.661 1.00 0.00 C ATOM 200 CD1 PHE A 27 4.023 8.885 -3.028 1.00 0.00 C ATOM 201 CD2 PHE A 27 5.347 6.917 -3.277 1.00 0.00 C ATOM 202 CE1 PHE A 27 4.781 9.521 -3.993 1.00 0.00 C ATOM 203 CE2 PHE A 27 6.108 7.549 -4.243 1.00 0.00 C ATOM 204 CZ PHE A 27 5.824 8.853 -4.601 1.00 0.00 C ATOM 0 H PHE A 27 3.860 9.241 -0.593 1.00 0.00 H new ATOM 0 HA PHE A 27 3.417 6.555 0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.504 5.815 -1.780 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.434 7.202 -1.712 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.208 9.413 -2.555 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.573 5.898 -3.000 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.557 10.540 -4.271 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.924 7.024 -4.717 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.417 9.348 -5.355 1.00 0.00 H new ATOM 214 N GLU A 28 5.735 5.626 0.316 1.00 0.00 N ATOM 215 CA GLU A 28 7.118 5.172 0.457 1.00 0.00 C ATOM 216 C GLU A 28 7.572 4.395 -0.770 1.00 0.00 C ATOM 217 O GLU A 28 8.647 3.796 -0.770 1.00 0.00 O ATOM 218 CB GLU A 28 7.264 4.280 1.686 1.00 0.00 C ATOM 219 CG GLU A 28 6.882 4.968 2.979 1.00 0.00 C ATOM 220 CD GLU A 28 8.053 5.109 3.932 1.00 0.00 C ATOM 221 OE1 GLU A 28 8.774 6.124 3.839 1.00 0.00 O ATOM 222 OE2 GLU A 28 8.249 4.203 4.769 1.00 0.00 O ATOM 0 H GLU A 28 5.037 4.918 0.543 1.00 0.00 H new ATOM 0 HA GLU A 28 7.742 6.059 0.567 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.643 3.394 1.558 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.297 3.938 1.757 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.479 5.956 2.755 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.088 4.403 3.466 1.00 0.00 H new ATOM 229 N ALA A 29 6.750 4.391 -1.811 1.00 0.00 N ATOM 230 CA ALA A 29 7.088 3.667 -3.029 1.00 0.00 C ATOM 231 C ALA A 29 8.236 4.341 -3.768 1.00 0.00 C ATOM 232 O ALA A 29 8.048 5.352 -4.442 1.00 0.00 O ATOM 233 CB ALA A 29 5.872 3.550 -3.934 1.00 0.00 C ATOM 0 H ALA A 29 5.853 4.876 -1.837 1.00 0.00 H new ATOM 0 HA ALA A 29 7.411 2.665 -2.745 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.143 3.006 -4.839 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.080 3.013 -3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.520 4.546 -4.201 1.00 0.00 H new ATOM 239 N LEU A 30 9.425 3.765 -3.643 1.00 0.00 N ATOM 240 CA LEU A 30 10.607 4.300 -4.304 1.00 0.00 C ATOM 241 C LEU A 30 11.014 3.401 -5.460 1.00 0.00 C ATOM 242 O LEU A 30 11.813 3.788 -6.313 1.00 0.00 O ATOM 243 CB LEU A 30 11.764 4.432 -3.311 1.00 0.00 C ATOM 244 CG LEU A 30 11.352 4.759 -1.875 1.00 0.00 C ATOM 245 CD1 LEU A 30 12.485 4.440 -0.912 1.00 0.00 C ATOM 246 CD2 LEU A 30 10.945 6.220 -1.758 1.00 0.00 C ATOM 0 H LEU A 30 9.596 2.926 -3.089 1.00 0.00 H new ATOM 0 HA LEU A 30 10.367 5.290 -4.692 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.328 3.499 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.439 5.211 -3.665 1.00 0.00 H new ATOM 0 HG LEU A 30 10.493 4.142 -1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.176 4.678 0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.731 3.380 -0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.362 5.033 -1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.655 6.436 -0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.785 6.855 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.103 6.417 -2.422 1.00 0.00 H new ATOM 258 N GLU A 31 10.455 2.196 -5.478 1.00 0.00 N ATOM 259 CA GLU A 31 10.754 1.231 -6.530 1.00 0.00 C ATOM 260 C GLU A 31 9.737 1.327 -7.664 1.00 0.00 C ATOM 261 O GLU A 31 8.703 1.982 -7.529 1.00 0.00 O ATOM 262 CB GLU A 31 10.770 -0.189 -5.962 1.00 0.00 C ATOM 263 CG GLU A 31 12.079 -0.924 -6.195 1.00 0.00 C ATOM 264 CD GLU A 31 12.332 -2.008 -5.166 1.00 0.00 C ATOM 265 OE1 GLU A 31 12.532 -1.668 -3.982 1.00 0.00 O ATOM 266 OE2 GLU A 31 12.327 -3.198 -5.545 1.00 0.00 O ATOM 0 H GLU A 31 9.793 1.864 -4.777 1.00 0.00 H new ATOM 0 HA GLU A 31 11.740 1.465 -6.931 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.574 -0.145 -4.891 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.958 -0.760 -6.412 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.069 -1.369 -7.190 1.00 0.00 H new ATOM 0 HG3 GLU A 31 12.901 -0.209 -6.173 1.00 0.00 H new ATOM 273 N GLU A 32 10.038 0.669 -8.780 1.00 0.00 N ATOM 274 CA GLU A 32 9.150 0.680 -9.938 1.00 0.00 C ATOM 275 C GLU A 32 8.072 -0.391 -9.807 1.00 0.00 C ATOM 276 O GLU A 32 6.966 -0.238 -10.325 1.00 0.00 O ATOM 277 CB GLU A 32 9.950 0.462 -11.225 1.00 0.00 C ATOM 278 CG GLU A 32 10.926 -0.699 -11.147 1.00 0.00 C ATOM 279 CD GLU A 32 12.267 -0.379 -11.780 1.00 0.00 C ATOM 280 OE1 GLU A 32 12.471 0.785 -12.184 1.00 0.00 O ATOM 281 OE2 GLU A 32 13.114 -1.293 -11.870 1.00 0.00 O ATOM 0 H GLU A 32 10.889 0.122 -8.907 1.00 0.00 H new ATOM 0 HA GLU A 32 8.665 1.655 -9.982 1.00 0.00 H new ATOM 0 HB2 GLU A 32 9.257 0.288 -12.048 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.501 1.373 -11.459 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.077 -0.972 -10.103 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.492 -1.567 -11.643 1.00 0.00 H new ATOM 288 N ASP A 33 8.401 -1.473 -9.107 1.00 0.00 N ATOM 289 CA ASP A 33 7.457 -2.568 -8.903 1.00 0.00 C ATOM 290 C ASP A 33 6.456 -2.221 -7.808 1.00 0.00 C ATOM 291 O ASP A 33 5.608 -3.038 -7.448 1.00 0.00 O ATOM 292 CB ASP A 33 8.201 -3.852 -8.532 1.00 0.00 C ATOM 293 CG ASP A 33 7.938 -4.977 -9.514 1.00 0.00 C ATOM 294 OD1 ASP A 33 6.779 -5.435 -9.596 1.00 0.00 O ATOM 295 OD2 ASP A 33 8.891 -5.398 -10.202 1.00 0.00 O ATOM 0 H ASP A 33 9.313 -1.615 -8.672 1.00 0.00 H new ATOM 0 HA ASP A 33 6.916 -2.725 -9.836 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.271 -3.650 -8.493 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.900 -4.168 -7.533 1.00 0.00 H new ATOM 300 N GLU A 34 6.567 -1.009 -7.276 1.00 0.00 N ATOM 301 CA GLU A 34 5.677 -0.559 -6.216 1.00 0.00 C ATOM 302 C GLU A 34 4.661 0.452 -6.737 1.00 0.00 C ATOM 303 O GLU A 34 4.601 0.732 -7.934 1.00 0.00 O ATOM 304 CB GLU A 34 6.484 0.056 -5.072 1.00 0.00 C ATOM 305 CG GLU A 34 7.394 -0.938 -4.366 1.00 0.00 C ATOM 306 CD GLU A 34 8.506 -0.263 -3.587 1.00 0.00 C ATOM 307 OE1 GLU A 34 8.532 0.985 -3.546 1.00 0.00 O ATOM 308 OE2 GLU A 34 9.351 -0.982 -3.015 1.00 0.00 O ATOM 0 H GLU A 34 7.264 -0.322 -7.562 1.00 0.00 H new ATOM 0 HA GLU A 34 5.133 -1.428 -5.846 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.088 0.874 -5.464 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.797 0.487 -4.344 1.00 0.00 H new ATOM 0 HG2 GLU A 34 6.800 -1.549 -3.687 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.830 -1.612 -5.103 1.00 0.00 H new ATOM 315 N LEU A 35 3.867 0.993 -5.821 1.00 0.00 N ATOM 316 CA LEU A 35 2.849 1.976 -6.161 1.00 0.00 C ATOM 317 C LEU A 35 2.854 3.107 -5.140 1.00 0.00 C ATOM 318 O LEU A 35 3.000 2.868 -3.940 1.00 0.00 O ATOM 319 CB LEU A 35 1.471 1.309 -6.206 1.00 0.00 C ATOM 320 CG LEU A 35 0.280 2.258 -6.076 1.00 0.00 C ATOM 321 CD1 LEU A 35 -0.031 2.913 -7.412 1.00 0.00 C ATOM 322 CD2 LEU A 35 -0.936 1.513 -5.547 1.00 0.00 C ATOM 0 H LEU A 35 3.911 0.764 -4.828 1.00 0.00 H new ATOM 0 HA LEU A 35 3.071 2.391 -7.144 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.380 0.765 -7.146 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.416 0.572 -5.405 1.00 0.00 H new ATOM 0 HG LEU A 35 0.539 3.042 -5.365 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.882 3.585 -7.299 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.836 3.480 -7.750 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.271 2.145 -8.147 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.776 2.203 -5.460 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.197 0.708 -6.234 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.708 1.094 -4.567 1.00 0.00 H new ATOM 334 N GLY A 36 2.707 4.336 -5.618 1.00 0.00 N ATOM 335 CA GLY A 36 2.718 5.474 -4.725 1.00 0.00 C ATOM 336 C GLY A 36 1.390 6.199 -4.647 1.00 0.00 C ATOM 337 O GLY A 36 0.764 6.490 -5.666 1.00 0.00 O ATOM 0 H GLY A 36 2.581 4.563 -6.604 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.998 5.139 -3.726 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.486 6.175 -5.053 1.00 0.00 H new ATOM 341 N PHE A 37 0.974 6.503 -3.422 1.00 0.00 N ATOM 342 CA PHE A 37 -0.274 7.214 -3.180 1.00 0.00 C ATOM 343 C PHE A 37 -0.016 8.529 -2.454 1.00 0.00 C ATOM 344 O PHE A 37 1.129 8.883 -2.171 1.00 0.00 O ATOM 345 CB PHE A 37 -1.232 6.371 -2.339 1.00 0.00 C ATOM 346 CG PHE A 37 -0.563 5.335 -1.480 1.00 0.00 C ATOM 347 CD1 PHE A 37 0.436 5.691 -0.588 1.00 0.00 C ATOM 348 CD2 PHE A 37 -0.948 4.007 -1.554 1.00 0.00 C ATOM 349 CE1 PHE A 37 1.041 4.741 0.211 1.00 0.00 C ATOM 350 CE2 PHE A 37 -0.349 3.053 -0.756 1.00 0.00 C ATOM 351 CZ PHE A 37 0.648 3.420 0.127 1.00 0.00 C ATOM 0 H PHE A 37 1.489 6.265 -2.575 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.725 7.414 -4.152 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.813 7.035 -1.699 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.937 5.872 -3.005 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.745 6.723 -0.517 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.726 3.714 -2.244 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.820 5.031 0.900 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.660 2.021 -0.822 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.119 2.675 0.751 1.00 0.00 H new ATOM 361 N ARG A 38 -1.093 9.239 -2.140 1.00 0.00 N ATOM 362 CA ARG A 38 -0.995 10.508 -1.430 1.00 0.00 C ATOM 363 C ARG A 38 -1.935 10.524 -0.230 1.00 0.00 C ATOM 364 O ARG A 38 -2.819 9.675 -0.115 1.00 0.00 O ATOM 365 CB ARG A 38 -1.324 11.671 -2.367 1.00 0.00 C ATOM 366 CG ARG A 38 -0.603 11.596 -3.704 1.00 0.00 C ATOM 367 CD ARG A 38 -0.257 12.980 -4.229 1.00 0.00 C ATOM 368 NE ARG A 38 -1.423 13.664 -4.781 1.00 0.00 N ATOM 369 CZ ARG A 38 -1.540 14.987 -4.851 1.00 0.00 C ATOM 370 NH1 ARG A 38 -0.560 15.768 -4.415 1.00 0.00 N ATOM 371 NH2 ARG A 38 -2.637 15.531 -5.359 1.00 0.00 N ATOM 0 H ARG A 38 -2.046 8.956 -2.367 1.00 0.00 H new ATOM 0 HA ARG A 38 0.029 10.622 -1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.399 11.692 -2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.064 12.608 -1.875 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.309 11.009 -3.594 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.231 11.077 -4.429 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.166 13.578 -3.422 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.511 12.894 -4.998 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.192 13.094 -5.133 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.287 15.354 -4.025 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.653 16.782 -4.470 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.393 14.935 -5.697 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.725 16.546 -5.412 1.00 0.00 H new ATOM 385 N SER A 39 -1.741 11.491 0.664 1.00 0.00 N ATOM 386 CA SER A 39 -2.580 11.611 1.853 1.00 0.00 C ATOM 387 C SER A 39 -4.062 11.625 1.478 1.00 0.00 C ATOM 388 O SER A 39 -4.444 12.165 0.439 1.00 0.00 O ATOM 389 CB SER A 39 -2.226 12.883 2.625 1.00 0.00 C ATOM 390 OG SER A 39 -3.289 13.279 3.475 1.00 0.00 O ATOM 0 H SER A 39 -1.012 12.201 0.588 1.00 0.00 H new ATOM 0 HA SER A 39 -2.393 10.744 2.487 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.327 12.714 3.217 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.999 13.686 1.924 1.00 0.00 H new ATOM 0 HG SER A 39 -3.036 14.093 3.958 1.00 0.00 H new ATOM 396 N GLY A 40 -4.888 11.026 2.332 1.00 0.00 N ATOM 397 CA GLY A 40 -6.317 10.973 2.081 1.00 0.00 C ATOM 398 C GLY A 40 -6.662 10.304 0.764 1.00 0.00 C ATOM 399 O GLY A 40 -7.400 10.865 -0.046 1.00 0.00 O ATOM 0 H GLY A 40 -4.591 10.575 3.197 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.804 10.435 2.894 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.719 11.986 2.084 1.00 0.00 H new ATOM 403 N GLU A 41 -6.130 9.104 0.544 1.00 0.00 N ATOM 404 CA GLU A 41 -6.397 8.372 -0.692 1.00 0.00 C ATOM 405 C GLU A 41 -6.673 6.897 -0.424 1.00 0.00 C ATOM 406 O GLU A 41 -5.924 6.234 0.292 1.00 0.00 O ATOM 407 CB GLU A 41 -5.219 8.513 -1.658 1.00 0.00 C ATOM 408 CG GLU A 41 -5.014 9.932 -2.164 1.00 0.00 C ATOM 409 CD GLU A 41 -6.060 10.346 -3.181 1.00 0.00 C ATOM 410 OE1 GLU A 41 -6.492 9.483 -3.973 1.00 0.00 O ATOM 411 OE2 GLU A 41 -6.446 11.534 -3.185 1.00 0.00 O ATOM 0 H GLU A 41 -5.516 8.621 1.200 1.00 0.00 H new ATOM 0 HA GLU A 41 -7.290 8.805 -1.144 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.309 8.179 -1.160 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -5.377 7.852 -2.510 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.040 10.622 -1.320 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.024 10.014 -2.613 1.00 0.00 H new ATOM 418 N VAL A 42 -7.753 6.390 -1.015 1.00 0.00 N ATOM 419 CA VAL A 42 -8.138 4.992 -0.853 1.00 0.00 C ATOM 420 C VAL A 42 -7.586 4.135 -1.989 1.00 0.00 C ATOM 421 O VAL A 42 -7.647 4.521 -3.157 1.00 0.00 O ATOM 422 CB VAL A 42 -9.670 4.829 -0.808 1.00 0.00 C ATOM 423 CG1 VAL A 42 -10.046 3.450 -0.289 1.00 0.00 C ATOM 424 CG2 VAL A 42 -10.301 5.919 0.045 1.00 0.00 C ATOM 0 H VAL A 42 -8.379 6.930 -1.613 1.00 0.00 H new ATOM 0 HA VAL A 42 -7.715 4.658 0.095 1.00 0.00 H new ATOM 0 HB VAL A 42 -10.056 4.927 -1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.131 3.354 -0.264 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -9.629 2.687 -0.947 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -9.647 3.319 0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -11.383 5.786 0.064 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -9.910 5.858 1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -10.063 6.895 -0.377 1.00 0.00 H new ATOM 434 N VAL A 43 -7.041 2.975 -1.636 1.00 0.00 N ATOM 435 CA VAL A 43 -6.471 2.062 -2.621 1.00 0.00 C ATOM 436 C VAL A 43 -6.983 0.637 -2.420 1.00 0.00 C ATOM 437 O VAL A 43 -7.182 0.196 -1.291 1.00 0.00 O ATOM 438 CB VAL A 43 -4.932 2.058 -2.543 1.00 0.00 C ATOM 439 CG1 VAL A 43 -4.339 1.136 -3.596 1.00 0.00 C ATOM 440 CG2 VAL A 43 -4.389 3.471 -2.694 1.00 0.00 C ATOM 0 H VAL A 43 -6.982 2.644 -0.673 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.784 2.417 -3.603 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.639 1.680 -1.563 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.252 1.150 -3.521 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.701 0.120 -3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.639 1.476 -4.587 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.301 3.451 -2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.694 3.877 -3.659 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.783 4.099 -1.895 1.00 0.00 H new ATOM 450 N GLU A 44 -7.179 -0.085 -3.521 1.00 0.00 N ATOM 451 CA GLU A 44 -7.650 -1.466 -3.454 1.00 0.00 C ATOM 452 C GLU A 44 -6.462 -2.423 -3.464 1.00 0.00 C ATOM 453 O GLU A 44 -5.759 -2.540 -4.469 1.00 0.00 O ATOM 454 CB GLU A 44 -8.583 -1.773 -4.626 1.00 0.00 C ATOM 455 CG GLU A 44 -9.372 -3.062 -4.454 1.00 0.00 C ATOM 456 CD GLU A 44 -9.611 -3.778 -5.769 1.00 0.00 C ATOM 457 OE1 GLU A 44 -8.691 -4.479 -6.239 1.00 0.00 O ATOM 458 OE2 GLU A 44 -10.720 -3.639 -6.327 1.00 0.00 O ATOM 0 H GLU A 44 -7.020 0.262 -4.467 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.206 -1.599 -2.526 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -9.280 -0.944 -4.752 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.994 -1.836 -5.541 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -8.835 -3.725 -3.776 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.331 -2.837 -3.987 1.00 0.00 H new ATOM 465 N VAL A 45 -6.232 -3.098 -2.342 1.00 0.00 N ATOM 466 CA VAL A 45 -5.115 -4.033 -2.231 1.00 0.00 C ATOM 467 C VAL A 45 -5.453 -5.374 -2.870 1.00 0.00 C ATOM 468 O VAL A 45 -6.560 -5.889 -2.712 1.00 0.00 O ATOM 469 CB VAL A 45 -4.704 -4.260 -0.763 1.00 0.00 C ATOM 470 CG1 VAL A 45 -3.572 -5.271 -0.668 1.00 0.00 C ATOM 471 CG2 VAL A 45 -4.302 -2.947 -0.116 1.00 0.00 C ATOM 0 H VAL A 45 -6.801 -3.016 -1.499 1.00 0.00 H new ATOM 0 HA VAL A 45 -4.277 -3.582 -2.763 1.00 0.00 H new ATOM 0 HB VAL A 45 -5.563 -4.662 -0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.299 -5.415 0.378 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.896 -6.221 -1.092 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.708 -4.903 -1.221 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.015 -3.125 0.920 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.459 -2.518 -0.658 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -5.143 -2.254 -0.145 1.00 0.00 H new ATOM 481 N LEU A 46 -4.489 -5.931 -3.594 1.00 0.00 N ATOM 482 CA LEU A 46 -4.677 -7.210 -4.264 1.00 0.00 C ATOM 483 C LEU A 46 -4.134 -8.358 -3.420 1.00 0.00 C ATOM 484 O LEU A 46 -4.494 -9.517 -3.630 1.00 0.00 O ATOM 485 CB LEU A 46 -3.993 -7.193 -5.632 1.00 0.00 C ATOM 486 CG LEU A 46 -4.938 -7.041 -6.824 1.00 0.00 C ATOM 487 CD1 LEU A 46 -4.356 -6.080 -7.849 1.00 0.00 C ATOM 488 CD2 LEU A 46 -5.215 -8.395 -7.457 1.00 0.00 C ATOM 0 H LEU A 46 -3.568 -5.515 -3.732 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.747 -7.367 -4.401 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.273 -6.375 -5.652 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -3.428 -8.118 -5.751 1.00 0.00 H new ATOM 0 HG LEU A 46 -5.881 -6.628 -6.466 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.043 -5.985 -8.690 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.208 -5.103 -7.389 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -3.399 -6.462 -8.204 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.889 -8.269 -8.304 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -4.279 -8.834 -7.801 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.676 -9.053 -6.721 1.00 0.00 H new ATOM 500 N ASP A 47 -3.263 -8.033 -2.467 1.00 0.00 N ATOM 501 CA ASP A 47 -2.675 -9.047 -1.599 1.00 0.00 C ATOM 502 C ASP A 47 -2.108 -8.431 -0.320 1.00 0.00 C ATOM 503 O ASP A 47 -1.015 -7.865 -0.321 1.00 0.00 O ATOM 504 CB ASP A 47 -1.575 -9.804 -2.342 1.00 0.00 C ATOM 505 CG ASP A 47 -2.064 -11.121 -2.911 1.00 0.00 C ATOM 506 OD1 ASP A 47 -2.514 -11.978 -2.122 1.00 0.00 O ATOM 507 OD2 ASP A 47 -2.000 -11.293 -4.146 1.00 0.00 O ATOM 0 H ASP A 47 -2.951 -7.080 -2.278 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.467 -9.741 -1.317 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.192 -9.182 -3.151 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.744 -9.991 -1.662 1.00 0.00 H new ATOM 512 N SER A 48 -2.857 -8.564 0.772 1.00 0.00 N ATOM 513 CA SER A 48 -2.435 -8.039 2.070 1.00 0.00 C ATOM 514 C SER A 48 -1.615 -9.062 2.818 1.00 0.00 C ATOM 515 O SER A 48 -1.194 -8.815 3.948 1.00 0.00 O ATOM 516 CB SER A 48 -3.651 -7.627 2.902 1.00 0.00 C ATOM 517 OG SER A 48 -4.679 -7.103 2.079 1.00 0.00 O ATOM 0 H SER A 48 -3.763 -9.033 0.784 1.00 0.00 H new ATOM 0 HA SER A 48 -1.816 -7.159 1.896 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.027 -8.489 3.454 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.355 -6.881 3.639 1.00 0.00 H new ATOM 0 HG SER A 48 -5.517 -7.579 2.259 1.00 0.00 H new ATOM 523 N SER A 49 -1.355 -10.202 2.192 1.00 0.00 N ATOM 524 CA SER A 49 -0.546 -11.200 2.851 1.00 0.00 C ATOM 525 C SER A 49 0.904 -10.755 2.797 1.00 0.00 C ATOM 526 O SER A 49 1.504 -10.678 1.726 1.00 0.00 O ATOM 527 CB SER A 49 -0.711 -12.564 2.181 1.00 0.00 C ATOM 528 OG SER A 49 -0.295 -13.610 3.042 1.00 0.00 O ATOM 0 H SER A 49 -1.684 -10.448 1.258 1.00 0.00 H new ATOM 0 HA SER A 49 -0.866 -11.303 3.888 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.754 -12.712 1.902 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.128 -12.593 1.260 1.00 0.00 H new ATOM 0 HG SER A 49 -0.412 -14.472 2.590 1.00 0.00 H new ATOM 534 N ASN A 50 1.434 -10.463 3.975 1.00 0.00 N ATOM 535 CA ASN A 50 2.806 -10.000 4.156 1.00 0.00 C ATOM 536 C ASN A 50 2.924 -9.352 5.531 1.00 0.00 C ATOM 537 O ASN A 50 1.911 -8.999 6.136 1.00 0.00 O ATOM 538 CB ASN A 50 3.178 -8.989 3.077 1.00 0.00 C ATOM 539 CG ASN A 50 4.047 -9.579 1.988 1.00 0.00 C ATOM 540 OD1 ASN A 50 5.064 -10.219 2.260 1.00 0.00 O ATOM 541 ND2 ASN A 50 3.645 -9.361 0.742 1.00 0.00 N ATOM 0 H ASN A 50 0.915 -10.542 4.850 1.00 0.00 H new ATOM 0 HA ASN A 50 3.487 -10.848 4.079 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.267 -8.590 2.631 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.701 -8.151 3.537 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.186 -9.730 -0.040 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.795 -8.825 0.567 1.00 0.00 H new ATOM 548 N PRO A 51 4.143 -9.203 6.068 1.00 0.00 N ATOM 549 CA PRO A 51 4.340 -8.623 7.386 1.00 0.00 C ATOM 550 C PRO A 51 4.593 -7.116 7.380 1.00 0.00 C ATOM 551 O PRO A 51 4.805 -6.525 8.439 1.00 0.00 O ATOM 552 CB PRO A 51 5.575 -9.368 7.874 1.00 0.00 C ATOM 553 CG PRO A 51 6.384 -9.618 6.638 1.00 0.00 C ATOM 554 CD PRO A 51 5.421 -9.617 5.468 1.00 0.00 C ATOM 0 HA PRO A 51 3.452 -8.726 8.009 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.133 -8.776 8.599 1.00 0.00 H new ATOM 0 HB3 PRO A 51 5.305 -10.302 8.366 1.00 0.00 H new ATOM 0 HG2 PRO A 51 7.144 -8.847 6.512 1.00 0.00 H new ATOM 0 HG3 PRO A 51 6.907 -10.572 6.706 1.00 0.00 H new ATOM 0 HD2 PRO A 51 5.740 -8.926 4.688 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.347 -10.603 5.009 1.00 0.00 H new ATOM 562 N SER A 52 4.572 -6.487 6.206 1.00 0.00 N ATOM 563 CA SER A 52 4.808 -5.046 6.141 1.00 0.00 C ATOM 564 C SER A 52 4.512 -4.460 4.762 1.00 0.00 C ATOM 565 O SER A 52 3.950 -3.374 4.659 1.00 0.00 O ATOM 566 CB SER A 52 6.252 -4.731 6.531 1.00 0.00 C ATOM 567 OG SER A 52 6.313 -4.129 7.813 1.00 0.00 O ATOM 0 H SER A 52 4.399 -6.938 5.308 1.00 0.00 H new ATOM 0 HA SER A 52 4.119 -4.583 6.847 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.841 -5.648 6.528 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.695 -4.064 5.791 1.00 0.00 H new ATOM 0 HG SER A 52 5.831 -4.686 8.459 1.00 0.00 H new ATOM 573 N TRP A 53 4.909 -5.161 3.708 1.00 0.00 N ATOM 574 CA TRP A 53 4.688 -4.669 2.351 1.00 0.00 C ATOM 575 C TRP A 53 3.648 -5.506 1.611 1.00 0.00 C ATOM 576 O TRP A 53 3.885 -6.675 1.308 1.00 0.00 O ATOM 577 CB TRP A 53 6.004 -4.680 1.569 1.00 0.00 C ATOM 578 CG TRP A 53 6.796 -3.413 1.689 1.00 0.00 C ATOM 579 CD1 TRP A 53 7.670 -3.083 2.684 1.00 0.00 C ATOM 580 CD2 TRP A 53 6.792 -2.310 0.776 1.00 0.00 C ATOM 581 NE1 TRP A 53 8.212 -1.842 2.444 1.00 0.00 N ATOM 582 CE2 TRP A 53 7.687 -1.347 1.279 1.00 0.00 C ATOM 583 CE3 TRP A 53 6.116 -2.046 -0.417 1.00 0.00 C ATOM 584 CZ2 TRP A 53 7.924 -0.139 0.624 1.00 0.00 C ATOM 585 CZ3 TRP A 53 6.353 -0.848 -1.064 1.00 0.00 C ATOM 586 CH2 TRP A 53 7.249 0.092 -0.543 1.00 0.00 C ATOM 0 H TRP A 53 5.381 -6.063 3.763 1.00 0.00 H new ATOM 0 HA TRP A 53 4.311 -3.649 2.427 1.00 0.00 H new ATOM 0 HB2 TRP A 53 6.615 -5.513 1.918 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.788 -4.863 0.516 1.00 0.00 H new ATOM 0 HD1 TRP A 53 7.902 -3.706 3.535 1.00 0.00 H new ATOM 0 HE1 TRP A 53 8.893 -1.368 3.036 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.421 -2.764 -0.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 8.616 0.588 1.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.837 -0.633 -1.988 1.00 0.00 H new ATOM 0 HH2 TRP A 53 7.411 1.019 -1.073 1.00 0.00 H new ATOM 597 N TRP A 54 2.502 -4.898 1.305 1.00 0.00 N ATOM 598 CA TRP A 54 1.442 -5.597 0.582 1.00 0.00 C ATOM 599 C TRP A 54 1.318 -5.071 -0.846 1.00 0.00 C ATOM 600 O TRP A 54 1.560 -3.893 -1.107 1.00 0.00 O ATOM 601 CB TRP A 54 0.085 -5.449 1.281 1.00 0.00 C ATOM 602 CG TRP A 54 0.083 -5.784 2.740 1.00 0.00 C ATOM 603 CD1 TRP A 54 0.986 -6.555 3.403 1.00 0.00 C ATOM 604 CD2 TRP A 54 -0.887 -5.375 3.711 1.00 0.00 C ATOM 605 NE1 TRP A 54 0.635 -6.665 4.723 1.00 0.00 N ATOM 606 CE2 TRP A 54 -0.507 -5.941 4.941 1.00 0.00 C ATOM 607 CE3 TRP A 54 -2.038 -4.583 3.661 1.00 0.00 C ATOM 608 CZ2 TRP A 54 -1.238 -5.745 6.110 1.00 0.00 C ATOM 609 CZ3 TRP A 54 -2.762 -4.387 4.823 1.00 0.00 C ATOM 610 CH2 TRP A 54 -2.359 -4.964 6.033 1.00 0.00 C ATOM 0 H TRP A 54 2.286 -3.930 1.545 1.00 0.00 H new ATOM 0 HA TRP A 54 1.718 -6.651 0.564 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.259 -4.422 1.159 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.638 -6.089 0.776 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.854 -7.014 2.954 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.142 -7.199 5.429 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.356 -4.133 2.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -0.931 -6.193 7.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -3.654 -3.778 4.796 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -2.944 -4.789 6.924 1.00 0.00 H new ATOM 621 N THR A 55 0.927 -5.952 -1.762 1.00 0.00 N ATOM 622 CA THR A 55 0.755 -5.578 -3.162 1.00 0.00 C ATOM 623 C THR A 55 -0.671 -5.092 -3.428 1.00 0.00 C ATOM 624 O THR A 55 -1.639 -5.802 -3.157 1.00 0.00 O ATOM 625 CB THR A 55 1.065 -6.761 -4.100 1.00 0.00 C ATOM 626 OG1 THR A 55 2.379 -7.266 -3.832 1.00 0.00 O ATOM 627 CG2 THR A 55 0.968 -6.338 -5.557 1.00 0.00 C ATOM 0 H THR A 55 0.723 -6.931 -1.560 1.00 0.00 H new ATOM 0 HA THR A 55 1.457 -4.769 -3.365 1.00 0.00 H new ATOM 0 HB THR A 55 0.329 -7.544 -3.916 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.569 -8.019 -4.430 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.191 -7.190 -6.199 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.040 -5.981 -5.766 1.00 0.00 H new ATOM 0 HG23 THR A 55 1.684 -5.539 -5.752 1.00 0.00 H new ATOM 635 N GLY A 56 -0.789 -3.879 -3.964 1.00 0.00 N ATOM 636 CA GLY A 56 -2.097 -3.313 -4.261 1.00 0.00 C ATOM 637 C GLY A 56 -2.048 -2.353 -5.438 1.00 0.00 C ATOM 638 O GLY A 56 -0.972 -2.063 -5.954 1.00 0.00 O ATOM 0 H GLY A 56 -0.001 -3.276 -4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -2.799 -4.118 -4.479 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -2.474 -2.790 -3.382 1.00 0.00 H new ATOM 642 N ARG A 57 -3.205 -1.859 -5.872 1.00 0.00 N ATOM 643 CA ARG A 57 -3.248 -0.934 -7.003 1.00 0.00 C ATOM 644 C ARG A 57 -4.148 0.269 -6.728 1.00 0.00 C ATOM 645 O ARG A 57 -5.278 0.126 -6.258 1.00 0.00 O ATOM 646 CB ARG A 57 -3.709 -1.658 -8.272 1.00 0.00 C ATOM 647 CG ARG A 57 -5.022 -2.409 -8.111 1.00 0.00 C ATOM 648 CD ARG A 57 -5.835 -2.387 -9.396 1.00 0.00 C ATOM 649 NE ARG A 57 -7.224 -2.782 -9.175 1.00 0.00 N ATOM 650 CZ ARG A 57 -8.226 -2.439 -9.980 1.00 0.00 C ATOM 651 NH1 ARG A 57 -7.995 -1.698 -11.057 1.00 0.00 N ATOM 652 NH2 ARG A 57 -9.463 -2.835 -9.709 1.00 0.00 N ATOM 0 H ARG A 57 -4.114 -2.079 -5.465 1.00 0.00 H new ATOM 0 HA ARG A 57 -2.235 -0.560 -7.151 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -3.815 -0.930 -9.076 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -2.935 -2.361 -8.579 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -4.820 -3.441 -7.824 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.602 -1.962 -7.304 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -5.807 -1.385 -9.825 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -5.379 -3.058 -10.124 1.00 0.00 H new ATOM 0 HE ARG A 57 -7.438 -3.353 -8.357 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.046 -1.389 -11.270 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.766 -1.437 -11.672 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -9.647 -3.403 -8.882 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -10.230 -2.571 -10.327 1.00 0.00 H new ATOM 666 N LEU A 58 -3.628 1.457 -7.041 1.00 0.00 N ATOM 667 CA LEU A 58 -4.360 2.706 -6.851 1.00 0.00 C ATOM 668 C LEU A 58 -4.966 3.166 -8.172 1.00 0.00 C ATOM 669 O LEU A 58 -4.241 3.472 -9.118 1.00 0.00 O ATOM 670 CB LEU A 58 -3.419 3.786 -6.301 1.00 0.00 C ATOM 671 CG LEU A 58 -4.041 5.175 -6.108 1.00 0.00 C ATOM 672 CD1 LEU A 58 -3.390 5.891 -4.936 1.00 0.00 C ATOM 673 CD2 LEU A 58 -3.910 6.006 -7.376 1.00 0.00 C ATOM 0 H LEU A 58 -2.693 1.578 -7.431 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.164 2.538 -6.135 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.028 3.447 -5.342 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -2.569 3.880 -6.977 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.101 5.046 -5.891 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.843 6.875 -4.813 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.536 5.308 -4.027 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.323 6.004 -5.126 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.358 6.987 -7.216 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.856 6.125 -7.626 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.423 5.502 -8.196 1.00 0.00 H new ATOM 685 N HIS A 59 -6.295 3.207 -8.230 1.00 0.00 N ATOM 686 CA HIS A 59 -7.002 3.622 -9.440 1.00 0.00 C ATOM 687 C HIS A 59 -6.749 2.637 -10.579 1.00 0.00 C ATOM 688 O HIS A 59 -7.563 1.751 -10.834 1.00 0.00 O ATOM 689 CB HIS A 59 -6.580 5.035 -9.855 1.00 0.00 C ATOM 690 CG HIS A 59 -7.409 6.114 -9.230 1.00 0.00 C ATOM 691 ND1 HIS A 59 -8.374 6.818 -9.920 1.00 0.00 N ATOM 692 CD2 HIS A 59 -7.414 6.611 -7.969 1.00 0.00 C ATOM 693 CE1 HIS A 59 -8.936 7.699 -9.112 1.00 0.00 C ATOM 694 NE2 HIS A 59 -8.372 7.593 -7.923 1.00 0.00 N ATOM 0 H HIS A 59 -6.905 2.957 -7.452 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.070 3.630 -9.222 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -5.535 5.188 -9.584 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -6.644 5.121 -10.940 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -6.782 6.294 -7.153 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -9.723 8.389 -9.379 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -8.610 8.151 -7.103 1.00 0.00 H new ATOM 703 N ASN A 60 -5.615 2.793 -11.260 1.00 0.00 N ATOM 704 CA ASN A 60 -5.263 1.911 -12.368 1.00 0.00 C ATOM 705 C ASN A 60 -3.771 1.583 -12.364 1.00 0.00 C ATOM 706 O ASN A 60 -3.255 0.988 -13.310 1.00 0.00 O ATOM 707 CB ASN A 60 -5.654 2.551 -13.701 1.00 0.00 C ATOM 708 CG ASN A 60 -6.051 1.526 -14.746 1.00 0.00 C ATOM 709 OD1 ASN A 60 -6.119 0.329 -14.466 1.00 0.00 O ATOM 710 ND2 ASN A 60 -6.317 1.994 -15.960 1.00 0.00 N ATOM 0 H ASN A 60 -4.927 3.520 -11.064 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.816 0.980 -12.242 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -6.483 3.240 -13.540 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.818 3.141 -14.076 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.590 1.353 -16.705 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.248 2.994 -16.147 1.00 0.00 H new ATOM 717 N LYS A 61 -3.089 1.968 -11.292 1.00 0.00 N ATOM 718 CA LYS A 61 -1.661 1.708 -11.157 1.00 0.00 C ATOM 719 C LYS A 61 -1.429 0.609 -10.128 1.00 0.00 C ATOM 720 O LYS A 61 -1.919 0.695 -9.006 1.00 0.00 O ATOM 721 CB LYS A 61 -0.930 2.986 -10.737 1.00 0.00 C ATOM 722 CG LYS A 61 -1.301 4.199 -11.573 1.00 0.00 C ATOM 723 CD LYS A 61 -0.614 5.458 -11.068 1.00 0.00 C ATOM 724 CE LYS A 61 0.662 5.746 -11.842 1.00 0.00 C ATOM 725 NZ LYS A 61 0.679 7.130 -12.392 1.00 0.00 N ATOM 0 H LYS A 61 -3.503 2.463 -10.502 1.00 0.00 H new ATOM 0 HA LYS A 61 -1.268 1.381 -12.120 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.152 3.195 -9.690 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.145 2.820 -10.808 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -1.023 4.024 -12.612 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.382 4.340 -11.551 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -1.294 6.305 -11.157 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -0.381 5.347 -10.009 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.523 5.605 -11.188 1.00 0.00 H new ATOM 0 HE3 LYS A 61 0.761 5.030 -12.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 1.566 7.286 -12.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -0.128 7.258 -13.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 0.611 7.814 -11.612 1.00 0.00 H new ATOM 739 N LEU A 62 -0.693 -0.427 -10.514 1.00 0.00 N ATOM 740 CA LEU A 62 -0.424 -1.541 -9.612 1.00 0.00 C ATOM 741 C LEU A 62 0.992 -1.473 -9.050 1.00 0.00 C ATOM 742 O LEU A 62 1.923 -1.042 -9.731 1.00 0.00 O ATOM 743 CB LEU A 62 -0.632 -2.878 -10.332 1.00 0.00 C ATOM 744 CG LEU A 62 -1.180 -2.776 -11.758 1.00 0.00 C ATOM 745 CD1 LEU A 62 -0.056 -2.927 -12.772 1.00 0.00 C ATOM 746 CD2 LEU A 62 -2.254 -3.828 -11.989 1.00 0.00 C ATOM 0 H LEU A 62 -0.274 -0.519 -11.439 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.126 -1.467 -8.781 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.321 -3.407 -10.364 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.315 -3.488 -9.741 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.629 -1.791 -11.888 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.463 -2.852 -13.780 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.681 -2.139 -12.619 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.421 -3.899 -12.645 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.634 -3.743 -13.007 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.828 -4.821 -11.842 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.071 -3.675 -11.283 1.00 0.00 H new ATOM 758 N GLY A 63 1.143 -1.908 -7.802 1.00 0.00 N ATOM 759 CA GLY A 63 2.446 -1.895 -7.164 1.00 0.00 C ATOM 760 C GLY A 63 2.369 -2.065 -5.656 1.00 0.00 C ATOM 761 O GLY A 63 1.331 -1.818 -5.047 1.00 0.00 O ATOM 0 H GLY A 63 0.386 -2.269 -7.222 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.058 -2.693 -7.584 1.00 0.00 H new ATOM 0 HA3 GLY A 63 2.948 -0.955 -7.393 1.00 0.00 H new ATOM 765 N LEU A 64 3.476 -2.493 -5.058 1.00 0.00 N ATOM 766 CA LEU A 64 3.543 -2.706 -3.613 1.00 0.00 C ATOM 767 C LEU A 64 3.406 -1.387 -2.850 1.00 0.00 C ATOM 768 O LEU A 64 3.534 -0.311 -3.429 1.00 0.00 O ATOM 769 CB LEU A 64 4.863 -3.391 -3.245 1.00 0.00 C ATOM 770 CG LEU A 64 5.535 -4.167 -4.380 1.00 0.00 C ATOM 771 CD1 LEU A 64 6.961 -4.531 -4.002 1.00 0.00 C ATOM 772 CD2 LEU A 64 4.738 -5.418 -4.718 1.00 0.00 C ATOM 0 H LEU A 64 4.344 -2.701 -5.553 1.00 0.00 H new ATOM 0 HA LEU A 64 2.710 -3.349 -3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 64 5.558 -2.633 -2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 64 4.680 -4.076 -2.417 1.00 0.00 H new ATOM 0 HG LEU A 64 5.563 -3.529 -5.263 1.00 0.00 H new ATOM 0 HD11 LEU A 64 7.425 -5.082 -4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 64 7.530 -3.621 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 64 6.953 -5.151 -3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 64 5.232 -5.956 -5.527 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.678 -6.060 -3.839 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.733 -5.136 -5.030 1.00 0.00 H new ATOM 784 N PHE A 65 3.145 -1.478 -1.546 1.00 0.00 N ATOM 785 CA PHE A 65 2.991 -0.287 -0.710 1.00 0.00 C ATOM 786 C PHE A 65 3.329 -0.592 0.752 1.00 0.00 C ATOM 787 O PHE A 65 3.353 -1.753 1.159 1.00 0.00 O ATOM 788 CB PHE A 65 1.557 0.254 -0.812 1.00 0.00 C ATOM 789 CG PHE A 65 0.593 -0.416 0.125 1.00 0.00 C ATOM 790 CD1 PHE A 65 0.449 0.041 1.423 1.00 0.00 C ATOM 791 CD2 PHE A 65 -0.153 -1.508 -0.284 1.00 0.00 C ATOM 792 CE1 PHE A 65 -0.418 -0.572 2.296 1.00 0.00 C ATOM 793 CE2 PHE A 65 -1.025 -2.130 0.586 1.00 0.00 C ATOM 794 CZ PHE A 65 -1.159 -1.663 1.881 1.00 0.00 C ATOM 0 H PHE A 65 3.036 -2.361 -1.047 1.00 0.00 H new ATOM 0 HA PHE A 65 3.687 0.470 -1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 65 1.566 1.324 -0.606 1.00 0.00 H new ATOM 0 HB3 PHE A 65 1.202 0.129 -1.835 1.00 0.00 H new ATOM 0 HD1 PHE A 65 1.026 0.891 1.755 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -0.052 -1.877 -1.294 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.520 -0.202 3.305 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -1.602 -2.981 0.256 1.00 0.00 H new ATOM 0 HZ PHE A 65 -1.839 -2.148 2.565 1.00 0.00 H new ATOM 804 N PRO A 66 3.583 0.453 1.570 1.00 0.00 N ATOM 805 CA PRO A 66 3.907 0.290 2.991 1.00 0.00 C ATOM 806 C PRO A 66 2.660 0.105 3.855 1.00 0.00 C ATOM 807 O PRO A 66 1.931 1.060 4.120 1.00 0.00 O ATOM 808 CB PRO A 66 4.576 1.617 3.324 1.00 0.00 C ATOM 809 CG PRO A 66 3.835 2.593 2.484 1.00 0.00 C ATOM 810 CD PRO A 66 3.575 1.884 1.182 1.00 0.00 C ATOM 0 HA PRO A 66 4.519 -0.592 3.180 1.00 0.00 H new ATOM 0 HB2 PRO A 66 4.493 1.854 4.385 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.639 1.604 3.082 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.902 2.893 2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 66 4.419 3.500 2.328 1.00 0.00 H new ATOM 0 HD2 PRO A 66 2.620 2.178 0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 66 4.344 2.105 0.442 1.00 0.00 H new ATOM 818 N ALA A 67 2.418 -1.123 4.294 1.00 0.00 N ATOM 819 CA ALA A 67 1.256 -1.418 5.127 1.00 0.00 C ATOM 820 C ALA A 67 1.376 -0.763 6.500 1.00 0.00 C ATOM 821 O ALA A 67 0.429 -0.774 7.286 1.00 0.00 O ATOM 822 CB ALA A 67 1.074 -2.920 5.272 1.00 0.00 C ATOM 0 H ALA A 67 3.008 -1.930 4.089 1.00 0.00 H new ATOM 0 HA ALA A 67 0.378 -1.003 4.633 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.203 -3.122 5.896 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.927 -3.365 4.288 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.961 -3.351 5.736 1.00 0.00 H new ATOM 828 N ASN A 68 2.544 -0.193 6.784 1.00 0.00 N ATOM 829 CA ASN A 68 2.781 0.465 8.064 1.00 0.00 C ATOM 830 C ASN A 68 2.464 1.956 7.981 1.00 0.00 C ATOM 831 O ASN A 68 2.086 2.573 8.977 1.00 0.00 O ATOM 832 CB ASN A 68 4.234 0.253 8.511 1.00 0.00 C ATOM 833 CG ASN A 68 4.942 1.550 8.865 1.00 0.00 C ATOM 834 OD1 ASN A 68 5.153 1.853 10.039 1.00 0.00 O ATOM 835 ND2 ASN A 68 5.313 2.320 7.847 1.00 0.00 N ATOM 0 H ASN A 68 3.339 -0.174 6.146 1.00 0.00 H new ATOM 0 HA ASN A 68 2.116 0.018 8.803 1.00 0.00 H new ATOM 0 HB2 ASN A 68 4.249 -0.410 9.376 1.00 0.00 H new ATOM 0 HB3 ASN A 68 4.784 -0.249 7.715 1.00 0.00 H new ATOM 0 HD21 ASN A 68 5.794 3.202 8.024 1.00 0.00 H new ATOM 0 HD22 ASN A 68 5.117 2.029 6.889 1.00 0.00 H new ATOM 842 N TYR A 69 2.622 2.532 6.792 1.00 0.00 N ATOM 843 CA TYR A 69 2.353 3.951 6.598 1.00 0.00 C ATOM 844 C TYR A 69 0.865 4.201 6.393 1.00 0.00 C ATOM 845 O TYR A 69 0.329 5.207 6.860 1.00 0.00 O ATOM 846 CB TYR A 69 3.148 4.497 5.411 1.00 0.00 C ATOM 847 CG TYR A 69 4.033 5.670 5.774 1.00 0.00 C ATOM 848 CD1 TYR A 69 3.497 6.938 5.963 1.00 0.00 C ATOM 849 CD2 TYR A 69 5.402 5.510 5.933 1.00 0.00 C ATOM 850 CE1 TYR A 69 4.302 8.012 6.298 1.00 0.00 C ATOM 851 CE2 TYR A 69 6.213 6.577 6.267 1.00 0.00 C ATOM 852 CZ TYR A 69 5.658 7.825 6.448 1.00 0.00 C ATOM 853 OH TYR A 69 6.464 8.890 6.783 1.00 0.00 O ATOM 0 H TYR A 69 2.933 2.040 5.954 1.00 0.00 H new ATOM 0 HA TYR A 69 2.669 4.476 7.500 1.00 0.00 H new ATOM 0 HB2 TYR A 69 3.765 3.699 4.998 1.00 0.00 H new ATOM 0 HB3 TYR A 69 2.455 4.802 4.627 1.00 0.00 H new ATOM 0 HD1 TYR A 69 2.434 7.088 5.846 1.00 0.00 H new ATOM 0 HD2 TYR A 69 5.841 4.533 5.793 1.00 0.00 H new ATOM 0 HE1 TYR A 69 3.870 8.991 6.441 1.00 0.00 H new ATOM 0 HE2 TYR A 69 7.277 6.434 6.386 1.00 0.00 H new ATOM 0 HH TYR A 69 7.394 8.588 6.851 1.00 0.00 H new ATOM 863 N VAL A 70 0.198 3.286 5.694 1.00 0.00 N ATOM 864 CA VAL A 70 -1.231 3.430 5.441 1.00 0.00 C ATOM 865 C VAL A 70 -2.011 2.226 5.970 1.00 0.00 C ATOM 866 O VAL A 70 -1.475 1.121 6.067 1.00 0.00 O ATOM 867 CB VAL A 70 -1.514 3.618 3.934 1.00 0.00 C ATOM 868 CG1 VAL A 70 -0.358 4.346 3.267 1.00 0.00 C ATOM 869 CG2 VAL A 70 -1.772 2.284 3.251 1.00 0.00 C ATOM 0 H VAL A 70 0.619 2.446 5.297 1.00 0.00 H new ATOM 0 HA VAL A 70 -1.565 4.321 5.973 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.415 4.223 3.832 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -0.571 4.472 2.205 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -0.229 5.325 3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 70 0.556 3.765 3.387 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -1.968 2.450 2.192 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -0.897 1.643 3.362 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -2.636 1.802 3.709 1.00 0.00 H new ATOM 879 N ALA A 71 -3.275 2.455 6.323 1.00 0.00 N ATOM 880 CA ALA A 71 -4.130 1.397 6.857 1.00 0.00 C ATOM 881 C ALA A 71 -5.303 1.108 5.923 1.00 0.00 C ATOM 882 O ALA A 71 -5.753 1.990 5.194 1.00 0.00 O ATOM 883 CB ALA A 71 -4.636 1.781 8.239 1.00 0.00 C ATOM 0 H ALA A 71 -3.730 3.365 6.249 1.00 0.00 H new ATOM 0 HA ALA A 71 -3.534 0.488 6.936 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -5.272 0.986 8.628 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -3.789 1.928 8.909 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -5.210 2.705 8.172 1.00 0.00 H new ATOM 889 N PRO A 72 -5.810 -0.141 5.922 1.00 0.00 N ATOM 890 CA PRO A 72 -6.924 -0.540 5.056 1.00 0.00 C ATOM 891 C PRO A 72 -8.180 0.292 5.252 1.00 0.00 C ATOM 892 O PRO A 72 -8.221 1.214 6.066 1.00 0.00 O ATOM 893 CB PRO A 72 -7.189 -1.995 5.442 1.00 0.00 C ATOM 894 CG PRO A 72 -5.913 -2.465 6.039 1.00 0.00 C ATOM 895 CD PRO A 72 -5.330 -1.269 6.743 1.00 0.00 C ATOM 0 HA PRO A 72 -6.665 -0.397 4.007 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -8.011 -2.073 6.153 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.463 -2.592 4.572 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -6.085 -3.285 6.736 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -5.235 -2.837 5.271 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -5.678 -1.196 7.773 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -4.241 -1.310 6.777 1.00 0.00 H new ATOM 903 N MET A 73 -9.202 -0.054 4.481 1.00 0.00 N ATOM 904 CA MET A 73 -10.479 0.634 4.529 1.00 0.00 C ATOM 905 C MET A 73 -11.597 -0.308 4.105 1.00 0.00 C ATOM 906 O MET A 73 -11.810 -0.532 2.913 1.00 0.00 O ATOM 907 CB MET A 73 -10.443 1.849 3.604 1.00 0.00 C ATOM 908 CG MET A 73 -11.358 2.981 4.042 1.00 0.00 C ATOM 909 SD MET A 73 -11.917 3.997 2.661 1.00 0.00 S ATOM 910 CE MET A 73 -13.108 2.899 1.895 1.00 0.00 C ATOM 0 H MET A 73 -9.166 -0.819 3.807 1.00 0.00 H new ATOM 0 HA MET A 73 -10.667 0.965 5.550 1.00 0.00 H new ATOM 0 HB2 MET A 73 -9.420 2.222 3.549 1.00 0.00 H new ATOM 0 HB3 MET A 73 -10.723 1.536 2.598 1.00 0.00 H new ATOM 0 HG2 MET A 73 -12.225 2.564 4.556 1.00 0.00 H new ATOM 0 HG3 MET A 73 -10.833 3.610 4.761 1.00 0.00 H new ATOM 0 HE1 MET A 73 -13.763 3.473 1.240 1.00 0.00 H new ATOM 0 HE2 MET A 73 -12.583 2.143 1.311 1.00 0.00 H new ATOM 0 HE3 MET A 73 -13.703 2.412 2.667 1.00 0.00 H new ATOM 975 N PRO B 77 5.311 6.421 10.857 1.00 0.00 N ATOM 976 CA PRO B 77 5.416 5.009 10.473 1.00 0.00 C ATOM 977 C PRO B 77 6.719 4.703 9.743 1.00 0.00 C ATOM 978 O PRO B 77 7.101 5.410 8.812 1.00 0.00 O ATOM 979 CB PRO B 77 4.222 4.804 9.537 1.00 0.00 C ATOM 980 CG PRO B 77 3.240 5.849 9.937 1.00 0.00 C ATOM 981 CD PRO B 77 4.056 7.032 10.378 1.00 0.00 C ATOM 0 HA PRO B 77 5.413 4.351 11.342 1.00 0.00 H new ATOM 0 HB2 PRO B 77 4.514 4.915 8.493 1.00 0.00 H new ATOM 0 HB3 PRO B 77 3.802 3.804 9.645 1.00 0.00 H new ATOM 0 HG2 PRO B 77 2.588 6.112 9.104 1.00 0.00 H new ATOM 0 HG3 PRO B 77 2.598 5.494 10.744 1.00 0.00 H new ATOM 0 HD2 PRO B 77 4.235 7.726 9.557 1.00 0.00 H new ATOM 0 HD3 PRO B 77 3.556 7.594 11.167 1.00 0.00 H new ATOM 989 N SER B 78 7.395 3.646 10.175 1.00 0.00 N ATOM 990 CA SER B 78 8.658 3.242 9.564 1.00 0.00 C ATOM 991 C SER B 78 8.500 1.938 8.795 1.00 0.00 C ATOM 992 O SER B 78 8.205 0.893 9.374 1.00 0.00 O ATOM 993 CB SER B 78 9.746 3.097 10.630 1.00 0.00 C ATOM 994 OG SER B 78 11.036 3.059 10.043 1.00 0.00 O ATOM 0 H SER B 78 7.091 3.052 10.946 1.00 0.00 H new ATOM 0 HA SER B 78 8.955 4.020 8.861 1.00 0.00 H new ATOM 0 HB2 SER B 78 9.686 3.930 11.330 1.00 0.00 H new ATOM 0 HB3 SER B 78 9.578 2.186 11.204 1.00 0.00 H new ATOM 0 HG SER B 78 11.713 2.968 10.746 1.00 0.00 H new ATOM 1000 N ILE B 79 8.697 2.013 7.482 1.00 0.00 N ATOM 1001 CA ILE B 79 8.574 0.844 6.625 1.00 0.00 C ATOM 1002 C ILE B 79 9.913 0.482 5.985 1.00 0.00 C ATOM 1003 O ILE B 79 10.644 1.351 5.508 1.00 0.00 O ATOM 1004 CB ILE B 79 7.495 1.068 5.537 1.00 0.00 C ATOM 1005 CG1 ILE B 79 6.292 0.161 5.809 1.00 0.00 C ATOM 1006 CG2 ILE B 79 8.049 0.842 4.131 1.00 0.00 C ATOM 1007 CD1 ILE B 79 6.469 -1.272 5.347 1.00 0.00 C ATOM 0 H ILE B 79 8.942 2.872 6.991 1.00 0.00 H new ATOM 0 HA ILE B 79 8.263 0.008 7.251 1.00 0.00 H new ATOM 0 HB ILE B 79 7.173 2.108 5.584 1.00 0.00 H new ATOM 0 HG12 ILE B 79 6.087 0.162 6.880 1.00 0.00 H new ATOM 0 HG13 ILE B 79 5.416 0.583 5.316 1.00 0.00 H new ATOM 0 HG21 ILE B 79 7.260 1.009 3.398 1.00 0.00 H new ATOM 0 HG22 ILE B 79 8.869 1.537 3.947 1.00 0.00 H new ATOM 0 HG23 ILE B 79 8.414 -0.181 4.044 1.00 0.00 H new ATOM 0 HD11 ILE B 79 5.570 -1.843 5.579 1.00 0.00 H new ATOM 0 HD12 ILE B 79 6.642 -1.289 4.271 1.00 0.00 H new ATOM 0 HD13 ILE B 79 7.323 -1.716 5.858 1.00 0.00 H new ATOM 1019 N ASP B 80 10.223 -0.810 5.984 1.00 0.00 N ATOM 1020 CA ASP B 80 11.468 -1.304 5.407 1.00 0.00 C ATOM 1021 C ASP B 80 11.190 -2.138 4.160 1.00 0.00 C ATOM 1022 O ASP B 80 10.420 -3.096 4.202 1.00 0.00 O ATOM 1023 CB ASP B 80 12.235 -2.140 6.435 1.00 0.00 C ATOM 1024 CG ASP B 80 13.647 -1.635 6.655 1.00 0.00 C ATOM 1025 OD1 ASP B 80 14.251 -1.118 5.692 1.00 0.00 O ATOM 1026 OD2 ASP B 80 14.150 -1.758 7.793 1.00 0.00 O ATOM 0 H ASP B 80 9.626 -1.537 6.378 1.00 0.00 H new ATOM 0 HA ASP B 80 12.077 -0.446 5.123 1.00 0.00 H new ATOM 0 HB2 ASP B 80 11.697 -2.129 7.383 1.00 0.00 H new ATOM 0 HB3 ASP B 80 12.271 -3.177 6.101 1.00 0.00 H new ATOM 1031 N ARG B 81 11.821 -1.766 3.050 1.00 0.00 N ATOM 1032 CA ARG B 81 11.639 -2.476 1.789 1.00 0.00 C ATOM 1033 C ARG B 81 12.338 -3.833 1.816 1.00 0.00 C ATOM 1034 O ARG B 81 12.215 -4.624 0.882 1.00 0.00 O ATOM 1035 CB ARG B 81 12.170 -1.633 0.628 1.00 0.00 C ATOM 1036 CG ARG B 81 11.527 -0.259 0.534 1.00 0.00 C ATOM 1037 CD ARG B 81 11.565 0.280 -0.887 1.00 0.00 C ATOM 1038 NE ARG B 81 12.864 0.069 -1.521 1.00 0.00 N ATOM 1039 CZ ARG B 81 13.963 0.743 -1.197 1.00 0.00 C ATOM 1040 NH1 ARG B 81 13.924 1.669 -0.248 1.00 0.00 N ATOM 1041 NH2 ARG B 81 15.105 0.491 -1.822 1.00 0.00 N ATOM 0 H ARG B 81 12.464 -0.976 2.999 1.00 0.00 H new ATOM 0 HA ARG B 81 10.572 -2.647 1.647 1.00 0.00 H new ATOM 0 HB2 ARG B 81 13.248 -1.514 0.738 1.00 0.00 H new ATOM 0 HB3 ARG B 81 12.002 -2.169 -0.306 1.00 0.00 H new ATOM 0 HG2 ARG B 81 10.493 -0.316 0.875 1.00 0.00 H new ATOM 0 HG3 ARG B 81 12.044 0.432 1.200 1.00 0.00 H new ATOM 0 HD2 ARG B 81 10.790 -0.206 -1.479 1.00 0.00 H new ATOM 0 HD3 ARG B 81 11.336 1.346 -0.876 1.00 0.00 H new ATOM 0 HE ARG B 81 12.932 -0.636 -2.255 1.00 0.00 H new ATOM 0 HH11 ARG B 81 13.048 1.866 0.236 1.00 0.00 H new ATOM 0 HH12 ARG B 81 14.770 2.184 -0.003 1.00 0.00 H new ATOM 0 HH21 ARG B 81 15.141 -0.220 -2.552 1.00 0.00 H new ATOM 0 HH22 ARG B 81 15.948 1.009 -1.573 1.00 0.00 H new ATOM 1055 N SER B 82 13.075 -4.091 2.892 1.00 0.00 N ATOM 1056 CA SER B 82 13.799 -5.349 3.044 1.00 0.00 C ATOM 1057 C SER B 82 12.848 -6.506 3.344 1.00 0.00 C ATOM 1058 O SER B 82 13.276 -7.653 3.472 1.00 0.00 O ATOM 1059 CB SER B 82 14.835 -5.230 4.162 1.00 0.00 C ATOM 1060 OG SER B 82 15.927 -4.422 3.761 1.00 0.00 O ATOM 0 H SER B 82 13.187 -3.444 3.673 1.00 0.00 H new ATOM 0 HA SER B 82 14.304 -5.558 2.101 1.00 0.00 H new ATOM 0 HB2 SER B 82 14.369 -4.803 5.050 1.00 0.00 H new ATOM 0 HB3 SER B 82 15.194 -6.222 4.437 1.00 0.00 H new ATOM 0 HG SER B 82 16.575 -4.360 4.494 1.00 0.00 H new ATOM 1066 N THR B 83 11.559 -6.200 3.459 1.00 0.00 N ATOM 1067 CA THR B 83 10.555 -7.218 3.749 1.00 0.00 C ATOM 1068 C THR B 83 9.423 -7.184 2.724 1.00 0.00 C ATOM 1069 O THR B 83 8.293 -7.581 3.015 1.00 0.00 O ATOM 1070 CB THR B 83 9.974 -7.045 5.165 1.00 0.00 C ATOM 1071 OG1 THR B 83 9.026 -8.084 5.441 1.00 0.00 O ATOM 1072 CG2 THR B 83 9.303 -5.687 5.312 1.00 0.00 C ATOM 0 H THR B 83 11.186 -5.256 3.356 1.00 0.00 H new ATOM 0 HA THR B 83 11.055 -8.185 3.692 1.00 0.00 H new ATOM 0 HB THR B 83 10.795 -7.107 5.879 1.00 0.00 H new ATOM 0 HG1 THR B 83 8.504 -8.274 4.633 1.00 0.00 H new ATOM 0 HG21 THR B 83 8.900 -5.587 6.320 1.00 0.00 H new ATOM 0 HG22 THR B 83 10.034 -4.899 5.134 1.00 0.00 H new ATOM 0 HG23 THR B 83 8.493 -5.601 4.587 1.00 0.00 H new ATOM 1080 N LYS B 84 9.736 -6.709 1.525 1.00 0.00 N ATOM 1081 CA LYS B 84 8.759 -6.619 0.449 1.00 0.00 C ATOM 1082 C LYS B 84 8.191 -8.000 0.107 1.00 0.00 C ATOM 1083 O LYS B 84 8.789 -9.019 0.455 1.00 0.00 O ATOM 1084 CB LYS B 84 9.415 -5.996 -0.781 1.00 0.00 C ATOM 1085 CG LYS B 84 9.045 -4.538 -0.992 1.00 0.00 C ATOM 1086 CD LYS B 84 10.230 -3.729 -1.491 1.00 0.00 C ATOM 1087 CE LYS B 84 10.388 -3.843 -2.998 1.00 0.00 C ATOM 1088 NZ LYS B 84 11.234 -5.007 -3.383 1.00 0.00 N ATOM 0 H LYS B 84 10.667 -6.378 1.273 1.00 0.00 H new ATOM 0 HA LYS B 84 7.932 -5.990 0.778 1.00 0.00 H new ATOM 0 HB2 LYS B 84 10.498 -6.078 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS B 84 9.128 -6.567 -1.664 1.00 0.00 H new ATOM 0 HG2 LYS B 84 8.228 -4.469 -1.710 1.00 0.00 H new ATOM 0 HG3 LYS B 84 8.683 -4.114 -0.055 1.00 0.00 H new ATOM 0 HD2 LYS B 84 10.099 -2.682 -1.216 1.00 0.00 H new ATOM 0 HD3 LYS B 84 11.140 -4.075 -1.002 1.00 0.00 H new ATOM 0 HE2 LYS B 84 9.405 -3.940 -3.459 1.00 0.00 H new ATOM 0 HE3 LYS B 84 10.833 -2.927 -3.386 1.00 0.00 H new ATOM 0 HZ1 LYS B 84 11.869 -4.733 -4.160 1.00 0.00 H new ATOM 0 HZ2 LYS B 84 11.799 -5.311 -2.565 1.00 0.00 H new ATOM 0 HZ3 LYS B 84 10.625 -5.791 -3.693 1.00 0.00 H new ATOM 1102 N PRO B 85 7.025 -8.053 -0.572 1.00 0.00 N ATOM 1103 CA PRO B 85 6.384 -9.318 -0.950 1.00 0.00 C ATOM 1104 C PRO B 85 7.365 -10.335 -1.523 1.00 0.00 C ATOM 1105 O PRO B 85 8.120 -10.033 -2.448 1.00 0.00 O ATOM 1106 CB PRO B 85 5.380 -8.888 -2.016 1.00 0.00 C ATOM 1107 CG PRO B 85 4.995 -7.506 -1.619 1.00 0.00 C ATOM 1108 CD PRO B 85 6.232 -6.887 -1.022 1.00 0.00 C ATOM 0 HA PRO B 85 5.940 -9.820 -0.090 1.00 0.00 H new ATOM 0 HB2 PRO B 85 5.823 -8.907 -3.012 1.00 0.00 H new ATOM 0 HB3 PRO B 85 4.515 -9.551 -2.039 1.00 0.00 H new ATOM 0 HG2 PRO B 85 4.649 -6.934 -2.480 1.00 0.00 H new ATOM 0 HG3 PRO B 85 4.178 -7.520 -0.897 1.00 0.00 H new ATOM 0 HD2 PRO B 85 6.776 -6.292 -1.755 1.00 0.00 H new ATOM 0 HD3 PRO B 85 5.988 -6.224 -0.192 1.00 0.00 H new ATOM 1116 N ALA B 86 7.347 -11.542 -0.967 1.00 0.00 N ATOM 1117 CA ALA B 86 8.231 -12.607 -1.419 1.00 0.00 C ATOM 1118 C ALA B 86 7.432 -13.810 -1.908 1.00 0.00 C ATOM 1119 O ALA B 86 6.245 -13.630 -2.253 1.00 0.00 O ATOM 1120 CB ALA B 86 9.180 -13.017 -0.302 1.00 0.00 C ATOM 1121 OXT ALA B 86 8.000 -14.922 -1.942 1.00 0.00 O ATOM 0 H ALA B 86 6.728 -11.806 -0.201 1.00 0.00 H new ATOM 0 HA ALA B 86 8.818 -12.229 -2.256 1.00 0.00 H new ATOM 0 HB1 ALA B 86 9.835 -13.814 -0.655 1.00 0.00 H new ATOM 0 HB2 ALA B 86 9.782 -12.159 -0.003 1.00 0.00 H new ATOM 0 HB3 ALA B 86 8.604 -13.372 0.553 1.00 0.00 H new