USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 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 19 LYS NZ :NH3+ 139:sc= 1.15 (180deg=-0.0133) USER MOD Set 1.2: A 28 SER OG : rot -27:sc= 1.01 USER MOD Set 2.1: A 15 SER OG : rot 52:sc= 0.358 USER MOD Set 2.2: A 16 HIS :FLIP no HD1:sc= -0.347 F(o=-1.7!,f=0.01) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -154:sc= -1.75! (180deg=-2.98!) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0485 USER MOD Single : A 9 HIS :FLIP no HE2:sc= 1.13 F(o=-3.8!,f=1.1) USER MOD Single : A 22 SER OG : rot 180:sc= 0.194 USER MOD Single : A 35 ASN :FLIP amide:sc= -3.39! C(o=-5.7!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.601 2.481 6.981 1.00 0.86 N ATOM 2 CA LEU A 1 5.509 3.563 5.976 1.00 0.68 C ATOM 3 C LEU A 1 4.069 3.733 5.529 1.00 0.58 C ATOM 4 O LEU A 1 3.456 2.784 5.051 1.00 0.53 O ATOM 5 CB LEU A 1 6.383 3.179 4.774 1.00 0.68 C ATOM 6 CG LEU A 1 6.791 4.333 3.854 1.00 0.99 C ATOM 7 CD1 LEU A 1 5.575 4.966 3.199 1.00 1.61 C ATOM 8 CD2 LEU A 1 7.586 5.375 4.625 1.00 1.56 C ATOM 0 H1 LEU A 1 6.590 2.370 7.282 1.00 0.86 H new ATOM 0 H2 LEU A 1 5.013 2.721 7.804 1.00 0.86 H new ATOM 0 H3 LEU A 1 5.265 1.590 6.563 1.00 0.86 H new ATOM 0 HA LEU A 1 5.852 4.503 6.407 1.00 0.68 H new ATOM 0 HB2 LEU A 1 7.288 2.697 5.145 1.00 0.68 H new ATOM 0 HB3 LEU A 1 5.847 2.438 4.181 1.00 0.68 H new ATOM 0 HG LEU A 1 7.425 3.927 3.065 1.00 0.99 H new ATOM 0 HD11 LEU A 1 5.894 5.782 2.551 1.00 1.61 H new ATOM 0 HD12 LEU A 1 5.050 4.217 2.606 1.00 1.61 H new ATOM 0 HD13 LEU A 1 4.907 5.353 3.969 1.00 1.61 H new ATOM 0 HD21 LEU A 1 7.867 6.187 3.955 1.00 1.56 H new ATOM 0 HD22 LEU A 1 6.976 5.770 5.438 1.00 1.56 H new ATOM 0 HD23 LEU A 1 8.485 4.916 5.036 1.00 1.56 H new ATOM 22 N PHE A 2 3.519 4.926 5.675 1.00 0.56 N ATOM 23 CA PHE A 2 2.151 5.148 5.263 1.00 0.48 C ATOM 24 C PHE A 2 2.083 5.442 3.776 1.00 0.46 C ATOM 25 O PHE A 2 3.052 5.900 3.166 1.00 0.52 O ATOM 26 CB PHE A 2 1.476 6.283 6.026 1.00 0.47 C ATOM 27 CG PHE A 2 -0.025 6.204 5.960 1.00 0.42 C ATOM 28 CD1 PHE A 2 -0.715 6.693 4.859 1.00 0.38 C ATOM 29 CD2 PHE A 2 -0.743 5.613 6.986 1.00 0.49 C ATOM 30 CE1 PHE A 2 -2.091 6.597 4.788 1.00 0.40 C ATOM 31 CE2 PHE A 2 -2.120 5.515 6.919 1.00 0.51 C ATOM 32 CZ PHE A 2 -2.795 6.007 5.819 1.00 0.46 C ATOM 0 H PHE A 2 3.991 5.740 6.069 1.00 0.56 H new ATOM 0 HA PHE A 2 1.613 4.228 5.491 1.00 0.48 H new ATOM 0 HB2 PHE A 2 1.793 6.256 7.068 1.00 0.47 H new ATOM 0 HB3 PHE A 2 1.805 7.238 5.617 1.00 0.47 H new ATOM 0 HD1 PHE A 2 -0.170 7.154 4.049 1.00 0.38 H new ATOM 0 HD2 PHE A 2 -0.221 5.224 7.848 1.00 0.49 H new ATOM 0 HE1 PHE A 2 -2.616 6.983 3.927 1.00 0.40 H new ATOM 0 HE2 PHE A 2 -2.668 5.054 7.727 1.00 0.51 H new ATOM 0 HZ PHE A 2 -3.871 5.930 5.765 1.00 0.46 H new ATOM 42 N CYS A 3 0.927 5.199 3.212 1.00 0.39 N ATOM 43 CA CYS A 3 0.683 5.439 1.808 1.00 0.40 C ATOM 44 C CYS A 3 -0.738 5.931 1.652 1.00 0.35 C ATOM 45 O CYS A 3 -1.621 5.457 2.353 1.00 0.32 O ATOM 46 CB CYS A 3 0.902 4.155 1.015 1.00 0.44 C ATOM 47 SG CYS A 3 2.522 3.378 1.321 1.00 0.99 S ATOM 0 H CYS A 3 0.122 4.827 3.715 1.00 0.39 H new ATOM 0 HA CYS A 3 1.374 6.190 1.425 1.00 0.40 H new ATOM 0 HB2 CYS A 3 0.114 3.444 1.265 1.00 0.44 H new ATOM 0 HB3 CYS A 3 0.808 4.374 -0.049 1.00 0.44 H new ATOM 52 N LYS A 4 -0.946 6.897 0.771 1.00 0.39 N ATOM 53 CA LYS A 4 -2.268 7.480 0.554 1.00 0.39 C ATOM 54 C LYS A 4 -3.366 6.415 0.563 1.00 0.32 C ATOM 55 O LYS A 4 -3.819 5.965 -0.490 1.00 0.38 O ATOM 56 CB LYS A 4 -2.292 8.249 -0.768 1.00 0.50 C ATOM 57 CG LYS A 4 -1.228 9.334 -0.855 1.00 0.63 C ATOM 58 CD LYS A 4 -1.264 10.071 -2.187 1.00 0.77 C ATOM 59 CE LYS A 4 -2.309 11.180 -2.203 1.00 1.37 C ATOM 60 NZ LYS A 4 -3.688 10.672 -1.985 1.00 2.20 N ATOM 0 H LYS A 4 -0.212 7.299 0.188 1.00 0.39 H new ATOM 0 HA LYS A 4 -2.467 8.167 1.377 1.00 0.39 H new ATOM 0 HB2 LYS A 4 -2.153 7.547 -1.591 1.00 0.50 H new ATOM 0 HB3 LYS A 4 -3.275 8.703 -0.898 1.00 0.50 H new ATOM 0 HG2 LYS A 4 -1.372 10.047 -0.043 1.00 0.63 H new ATOM 0 HG3 LYS A 4 -0.244 8.887 -0.716 1.00 0.63 H new ATOM 0 HD2 LYS A 4 -0.282 10.497 -2.391 1.00 0.77 H new ATOM 0 HD3 LYS A 4 -1.477 9.362 -2.987 1.00 0.77 H new ATOM 0 HE2 LYS A 4 -2.069 11.911 -1.431 1.00 1.37 H new ATOM 0 HE3 LYS A 4 -2.265 11.701 -3.159 1.00 1.37 H new ATOM 0 HZ1 LYS A 4 -4.371 11.323 -2.422 1.00 2.20 H new ATOM 0 HZ2 LYS A 4 -3.783 9.730 -2.416 1.00 2.20 H new ATOM 0 HZ3 LYS A 4 -3.877 10.607 -0.964 1.00 2.20 H new ATOM 74 N GLY A 5 -3.779 6.012 1.759 1.00 0.25 N ATOM 75 CA GLY A 5 -4.811 5.003 1.896 1.00 0.24 C ATOM 76 C GLY A 5 -4.494 3.974 2.967 1.00 0.23 C ATOM 77 O GLY A 5 -5.386 3.519 3.684 1.00 0.33 O ATOM 0 H GLY A 5 -3.414 6.369 2.642 1.00 0.25 H new ATOM 0 HA2 GLY A 5 -5.757 5.489 2.135 1.00 0.24 H new ATOM 0 HA3 GLY A 5 -4.945 4.496 0.941 1.00 0.24 H new ATOM 81 N GLY A 6 -3.227 3.601 3.066 1.00 0.18 N ATOM 82 CA GLY A 6 -2.804 2.617 4.044 1.00 0.21 C ATOM 83 C GLY A 6 -1.325 2.727 4.360 1.00 0.22 C ATOM 84 O GLY A 6 -0.854 3.777 4.792 1.00 0.40 O ATOM 0 H GLY A 6 -2.476 3.966 2.480 1.00 0.18 H new ATOM 0 HA2 GLY A 6 -3.381 2.746 4.960 1.00 0.21 H new ATOM 0 HA3 GLY A 6 -3.021 1.617 3.669 1.00 0.21 H new ATOM 88 N SER A 7 -0.587 1.653 4.148 1.00 0.25 N ATOM 89 CA SER A 7 0.841 1.642 4.414 1.00 0.28 C ATOM 90 C SER A 7 1.559 0.764 3.393 1.00 0.22 C ATOM 91 O SER A 7 0.923 -0.016 2.679 1.00 0.24 O ATOM 92 CB SER A 7 1.104 1.164 5.842 1.00 0.40 C ATOM 93 OG SER A 7 0.298 1.884 6.766 1.00 0.74 O ATOM 0 H SER A 7 -0.955 0.772 3.790 1.00 0.25 H new ATOM 0 HA SER A 7 1.233 2.655 4.320 1.00 0.28 H new ATOM 0 HB2 SER A 7 0.892 0.098 5.919 1.00 0.40 H new ATOM 0 HB3 SER A 7 2.157 1.298 6.088 1.00 0.40 H new ATOM 0 HG SER A 7 0.478 1.565 7.675 1.00 0.74 H new ATOM 99 N CYS A 8 2.869 0.918 3.295 1.00 0.23 N ATOM 100 CA CYS A 8 3.653 0.171 2.329 1.00 0.24 C ATOM 101 C CYS A 8 4.265 -1.074 2.948 1.00 0.18 C ATOM 102 O CYS A 8 4.753 -1.053 4.080 1.00 0.27 O ATOM 103 CB CYS A 8 4.730 1.075 1.723 1.00 0.40 C ATOM 104 SG CYS A 8 6.359 1.041 2.534 1.00 1.04 S ATOM 0 H CYS A 8 3.413 1.557 3.876 1.00 0.23 H new ATOM 0 HA CYS A 8 2.988 -0.165 1.533 1.00 0.24 H new ATOM 0 HB2 CYS A 8 4.862 0.797 0.677 1.00 0.40 H new ATOM 0 HB3 CYS A 8 4.363 2.101 1.736 1.00 0.40 H new ATOM 109 N HIS A 9 4.221 -2.158 2.192 1.00 0.14 N ATOM 110 CA HIS A 9 4.755 -3.433 2.628 1.00 0.11 C ATOM 111 C HIS A 9 5.706 -3.960 1.576 1.00 0.11 C ATOM 112 O HIS A 9 5.411 -3.914 0.382 1.00 0.15 O ATOM 113 CB HIS A 9 3.629 -4.447 2.831 1.00 0.15 C ATOM 114 CG HIS A 9 2.494 -3.938 3.658 1.00 0.13 C ATOM 115 ND1 HIS A 9 1.455 -3.150 3.317 1.00 0.17 N flip ATOM 116 CD2 HIS A 9 2.331 -4.227 4.994 1.00 0.17 C flip ATOM 117 CE1 HIS A 9 0.680 -2.982 4.436 1.00 0.15 C flip ATOM 118 NE2 HIS A 9 1.232 -3.646 5.435 1.00 0.15 N flip ATOM 0 H HIS A 9 3.813 -2.177 1.257 1.00 0.14 H new ATOM 0 HA HIS A 9 5.277 -3.288 3.574 1.00 0.11 H new ATOM 0 HB2 HIS A 9 3.247 -4.750 1.856 1.00 0.15 H new ATOM 0 HB3 HIS A 9 4.039 -5.339 3.305 1.00 0.15 H new ATOM 0 HD1 HIS A 9 1.278 -2.751 2.395 1.00 0.17 H new ATOM 0 HD2 HIS A 9 2.998 -4.834 5.588 1.00 0.17 H new ATOM 0 HE1 HIS A 9 -0.230 -2.403 4.491 1.00 0.15 H new ATOM 127 N PHE A 10 6.843 -4.446 2.005 1.00 0.12 N ATOM 128 CA PHE A 10 7.814 -4.970 1.079 1.00 0.13 C ATOM 129 C PHE A 10 7.319 -6.292 0.502 1.00 0.15 C ATOM 130 O PHE A 10 6.819 -7.150 1.236 1.00 0.23 O ATOM 131 CB PHE A 10 9.169 -5.160 1.765 1.00 0.16 C ATOM 132 CG PHE A 10 10.335 -5.116 0.817 1.00 0.22 C ATOM 133 CD1 PHE A 10 10.154 -4.750 -0.504 1.00 0.22 C ATOM 134 CD2 PHE A 10 11.613 -5.442 1.247 1.00 0.36 C ATOM 135 CE1 PHE A 10 11.223 -4.714 -1.376 1.00 0.34 C ATOM 136 CE2 PHE A 10 12.678 -5.407 0.386 1.00 0.47 C ATOM 137 CZ PHE A 10 12.485 -5.026 -0.934 1.00 0.49 C ATOM 0 H PHE A 10 7.118 -4.490 2.986 1.00 0.12 H new ATOM 0 HA PHE A 10 7.943 -4.255 0.267 1.00 0.13 H new ATOM 0 HB2 PHE A 10 9.296 -4.385 2.520 1.00 0.16 H new ATOM 0 HB3 PHE A 10 9.172 -6.117 2.287 1.00 0.16 H new ATOM 0 HD1 PHE A 10 9.167 -4.490 -0.857 1.00 0.22 H new ATOM 0 HD2 PHE A 10 11.771 -5.728 2.276 1.00 0.36 H new ATOM 0 HE1 PHE A 10 11.067 -4.440 -2.409 1.00 0.34 H new ATOM 0 HE2 PHE A 10 13.665 -5.675 0.734 1.00 0.47 H new ATOM 0 HZ PHE A 10 13.324 -4.975 -1.612 1.00 0.49 H new ATOM 147 N GLY A 11 7.448 -6.452 -0.805 1.00 0.16 N ATOM 148 CA GLY A 11 7.008 -7.671 -1.452 1.00 0.20 C ATOM 149 C GLY A 11 5.709 -7.488 -2.204 1.00 0.18 C ATOM 150 O GLY A 11 5.553 -7.990 -3.322 1.00 0.28 O ATOM 0 H GLY A 11 7.851 -5.757 -1.433 1.00 0.16 H new ATOM 0 HA2 GLY A 11 7.780 -8.011 -2.143 1.00 0.20 H new ATOM 0 HA3 GLY A 11 6.884 -8.453 -0.702 1.00 0.20 H new ATOM 154 N GLY A 12 4.776 -6.773 -1.600 1.00 0.13 N ATOM 155 CA GLY A 12 3.502 -6.542 -2.232 1.00 0.14 C ATOM 156 C GLY A 12 2.522 -5.854 -1.312 1.00 0.13 C ATOM 157 O GLY A 12 2.842 -4.830 -0.709 1.00 0.17 O ATOM 0 H GLY A 12 4.881 -6.348 -0.679 1.00 0.13 H new ATOM 0 HA2 GLY A 12 3.647 -5.934 -3.125 1.00 0.14 H new ATOM 0 HA3 GLY A 12 3.083 -7.494 -2.559 1.00 0.14 H new ATOM 161 N CYS A 13 1.328 -6.415 -1.209 1.00 0.11 N ATOM 162 CA CYS A 13 0.287 -5.852 -0.370 1.00 0.12 C ATOM 163 C CYS A 13 -0.659 -6.924 0.128 1.00 0.10 C ATOM 164 O CYS A 13 -1.032 -7.827 -0.622 1.00 0.12 O ATOM 165 CB CYS A 13 -0.512 -4.825 -1.160 1.00 0.15 C ATOM 166 SG CYS A 13 0.439 -3.347 -1.609 1.00 0.19 S ATOM 0 H CYS A 13 1.056 -7.266 -1.701 1.00 0.11 H new ATOM 0 HA CYS A 13 0.769 -5.382 0.487 1.00 0.12 H new ATOM 0 HB2 CYS A 13 -0.889 -5.293 -2.069 1.00 0.15 H new ATOM 0 HB3 CYS A 13 -1.379 -4.523 -0.573 1.00 0.15 H new ATOM 171 N PRO A 14 -1.092 -6.824 1.392 1.00 0.12 N ATOM 172 CA PRO A 14 -2.030 -7.780 1.952 1.00 0.14 C ATOM 173 C PRO A 14 -3.244 -7.895 1.042 1.00 0.11 C ATOM 174 O PRO A 14 -3.764 -6.882 0.573 1.00 0.10 O ATOM 175 CB PRO A 14 -2.415 -7.175 3.305 1.00 0.19 C ATOM 176 CG PRO A 14 -1.306 -6.244 3.650 1.00 0.22 C ATOM 177 CD PRO A 14 -0.731 -5.761 2.346 1.00 0.18 C ATOM 0 HA PRO A 14 -1.616 -8.783 2.055 1.00 0.14 H new ATOM 0 HB2 PRO A 14 -3.367 -6.647 3.243 1.00 0.19 H new ATOM 0 HB3 PRO A 14 -2.529 -7.949 4.064 1.00 0.19 H new ATOM 0 HG2 PRO A 14 -1.673 -5.408 4.245 1.00 0.22 H new ATOM 0 HG3 PRO A 14 -0.546 -6.750 4.245 1.00 0.22 H new ATOM 0 HD2 PRO A 14 -1.153 -4.800 2.053 1.00 0.18 H new ATOM 0 HD3 PRO A 14 0.349 -5.629 2.409 1.00 0.18 H new ATOM 185 N SER A 15 -3.669 -9.116 0.781 1.00 0.15 N ATOM 186 CA SER A 15 -4.805 -9.377 -0.093 1.00 0.18 C ATOM 187 C SER A 15 -5.886 -8.307 0.048 1.00 0.17 C ATOM 188 O SER A 15 -6.577 -7.969 -0.915 1.00 0.23 O ATOM 189 CB SER A 15 -5.388 -10.755 0.230 1.00 0.24 C ATOM 190 OG SER A 15 -5.464 -10.957 1.633 1.00 1.40 O ATOM 0 H SER A 15 -3.239 -9.957 1.167 1.00 0.15 H new ATOM 0 HA SER A 15 -4.452 -9.353 -1.124 1.00 0.18 H new ATOM 0 HB2 SER A 15 -6.382 -10.846 -0.209 1.00 0.24 H new ATOM 0 HB3 SER A 15 -4.769 -11.531 -0.220 1.00 0.24 H new ATOM 0 HG SER A 15 -5.932 -10.202 2.047 1.00 1.40 H new ATOM 196 N HIS A 16 -6.026 -7.789 1.254 1.00 0.16 N ATOM 197 CA HIS A 16 -7.026 -6.768 1.540 1.00 0.19 C ATOM 198 C HIS A 16 -6.687 -5.449 0.868 1.00 0.16 C ATOM 199 O HIS A 16 -7.537 -4.817 0.247 1.00 0.21 O ATOM 200 CB HIS A 16 -7.113 -6.522 3.042 1.00 0.24 C ATOM 201 CG HIS A 16 -6.575 -7.656 3.834 1.00 0.28 C ATOM 202 ND1 HIS A 16 -6.773 -8.982 3.705 1.00 0.31 N flip ATOM 203 CD2 HIS A 16 -5.670 -7.497 4.850 1.00 0.40 C flip ATOM 204 CE1 HIS A 16 -5.982 -9.600 4.633 1.00 0.36 C flip ATOM 205 NE2 HIS A 16 -5.325 -8.679 5.306 1.00 0.41 N flip ATOM 0 H HIS A 16 -5.458 -8.058 2.058 1.00 0.16 H new ATOM 0 HA HIS A 16 -7.977 -7.135 1.153 1.00 0.19 H new ATOM 0 HB2 HIS A 16 -6.562 -5.615 3.291 1.00 0.24 H new ATOM 0 HB3 HIS A 16 -8.153 -6.350 3.319 1.00 0.24 H new ATOM 0 HD2 HIS A 16 -5.300 -6.551 5.217 1.00 0.40 H new ATOM 0 HE1 HIS A 16 -5.908 -10.666 4.788 1.00 0.36 H new ATOM 0 HE2 HIS A 16 -4.658 -8.855 6.058 1.00 0.41 H new ATOM 214 N LEU A 17 -5.448 -5.023 1.046 1.00 0.11 N ATOM 215 CA LEU A 17 -4.989 -3.748 0.522 1.00 0.12 C ATOM 216 C LEU A 17 -4.746 -3.739 -0.979 1.00 0.20 C ATOM 217 O LEU A 17 -4.329 -4.728 -1.587 1.00 0.56 O ATOM 218 CB LEU A 17 -3.729 -3.294 1.256 1.00 0.12 C ATOM 219 CG LEU A 17 -3.897 -3.132 2.766 1.00 0.13 C ATOM 220 CD1 LEU A 17 -2.691 -2.436 3.370 1.00 0.20 C ATOM 221 CD2 LEU A 17 -5.170 -2.362 3.085 1.00 0.10 C ATOM 0 H LEU A 17 -4.736 -5.547 1.554 1.00 0.11 H new ATOM 0 HA LEU A 17 -5.805 -3.047 0.700 1.00 0.12 H new ATOM 0 HB2 LEU A 17 -2.934 -4.016 1.067 1.00 0.12 H new ATOM 0 HB3 LEU A 17 -3.402 -2.343 0.836 1.00 0.12 H new ATOM 0 HG LEU A 17 -3.976 -4.126 3.207 1.00 0.13 H new ATOM 0 HD11 LEU A 17 -2.832 -2.331 4.446 1.00 0.20 H new ATOM 0 HD12 LEU A 17 -1.796 -3.027 3.177 1.00 0.20 H new ATOM 0 HD13 LEU A 17 -2.578 -1.449 2.921 1.00 0.20 H new ATOM 0 HD21 LEU A 17 -5.271 -2.258 4.165 1.00 0.10 H new ATOM 0 HD22 LEU A 17 -5.122 -1.374 2.628 1.00 0.10 H new ATOM 0 HD23 LEU A 17 -6.031 -2.902 2.691 1.00 0.10 H new ATOM 233 N ILE A 18 -5.001 -2.571 -1.532 1.00 0.13 N ATOM 234 CA ILE A 18 -4.834 -2.271 -2.937 1.00 0.11 C ATOM 235 C ILE A 18 -3.503 -1.562 -3.168 1.00 0.10 C ATOM 236 O ILE A 18 -3.104 -0.698 -2.383 1.00 0.10 O ATOM 237 CB ILE A 18 -6.007 -1.397 -3.452 1.00 0.11 C ATOM 238 CG1 ILE A 18 -6.492 -0.407 -2.383 1.00 0.13 C ATOM 239 CG2 ILE A 18 -7.152 -2.272 -3.889 1.00 0.14 C ATOM 240 CD1 ILE A 18 -5.632 0.825 -2.267 1.00 0.10 C ATOM 0 H ILE A 18 -5.343 -1.775 -0.994 1.00 0.13 H new ATOM 0 HA ILE A 18 -4.835 -3.208 -3.494 1.00 0.11 H new ATOM 0 HB ILE A 18 -5.639 -0.822 -4.301 1.00 0.11 H new ATOM 0 HG12 ILE A 18 -7.514 -0.106 -2.615 1.00 0.13 H new ATOM 0 HG13 ILE A 18 -6.520 -0.912 -1.418 1.00 0.13 H new ATOM 0 HG21 ILE A 18 -7.970 -1.648 -4.249 1.00 0.14 H new ATOM 0 HG22 ILE A 18 -6.820 -2.932 -4.690 1.00 0.14 H new ATOM 0 HG23 ILE A 18 -7.496 -2.870 -3.045 1.00 0.14 H new ATOM 0 HD11 ILE A 18 -6.035 1.478 -1.493 1.00 0.10 H new ATOM 0 HD12 ILE A 18 -4.615 0.535 -2.004 1.00 0.10 H new ATOM 0 HD13 ILE A 18 -5.624 1.354 -3.220 1.00 0.10 H new ATOM 252 N LYS A 19 -2.811 -1.937 -4.229 1.00 0.11 N ATOM 253 CA LYS A 19 -1.522 -1.344 -4.550 1.00 0.11 C ATOM 254 C LYS A 19 -1.709 0.080 -5.064 1.00 0.10 C ATOM 255 O LYS A 19 -2.135 0.288 -6.201 1.00 0.14 O ATOM 256 CB LYS A 19 -0.799 -2.203 -5.593 1.00 0.14 C ATOM 257 CG LYS A 19 0.580 -1.692 -5.989 1.00 0.16 C ATOM 258 CD LYS A 19 1.557 -1.712 -4.824 1.00 0.21 C ATOM 259 CE LYS A 19 2.992 -1.535 -5.299 1.00 0.28 C ATOM 260 NZ LYS A 19 3.541 -2.775 -5.903 1.00 0.77 N ATOM 0 H LYS A 19 -3.121 -2.653 -4.887 1.00 0.11 H new ATOM 0 HA LYS A 19 -0.913 -1.305 -3.647 1.00 0.11 H new ATOM 0 HB2 LYS A 19 -0.699 -3.216 -5.204 1.00 0.14 H new ATOM 0 HB3 LYS A 19 -1.420 -2.265 -6.487 1.00 0.14 H new ATOM 0 HG2 LYS A 19 0.973 -2.304 -6.801 1.00 0.16 H new ATOM 0 HG3 LYS A 19 0.493 -0.675 -6.370 1.00 0.16 H new ATOM 0 HD2 LYS A 19 1.304 -0.918 -4.122 1.00 0.21 H new ATOM 0 HD3 LYS A 19 1.464 -2.655 -4.286 1.00 0.21 H new ATOM 0 HE2 LYS A 19 3.034 -0.728 -6.030 1.00 0.28 H new ATOM 0 HE3 LYS A 19 3.617 -1.236 -4.458 1.00 0.28 H new ATOM 0 HZ1 LYS A 19 4.097 -2.533 -6.748 1.00 0.77 H new ATOM 0 HZ2 LYS A 19 4.152 -3.256 -5.213 1.00 0.77 H new ATOM 0 HZ3 LYS A 19 2.759 -3.406 -6.172 1.00 0.77 H new ATOM 274 N VAL A 20 -1.385 1.057 -4.226 1.00 0.12 N ATOM 275 CA VAL A 20 -1.506 2.462 -4.604 1.00 0.13 C ATOM 276 C VAL A 20 -0.268 2.906 -5.375 1.00 0.13 C ATOM 277 O VAL A 20 -0.344 3.747 -6.272 1.00 0.15 O ATOM 278 CB VAL A 20 -1.717 3.393 -3.381 1.00 0.14 C ATOM 279 CG1 VAL A 20 -3.197 3.658 -3.140 1.00 0.19 C ATOM 280 CG2 VAL A 20 -1.080 2.805 -2.132 1.00 0.21 C ATOM 0 H VAL A 20 -1.036 0.904 -3.280 1.00 0.12 H new ATOM 0 HA VAL A 20 -2.391 2.545 -5.235 1.00 0.13 H new ATOM 0 HB VAL A 20 -1.230 4.342 -3.605 1.00 0.14 H new ATOM 0 HG11 VAL A 20 -3.313 4.313 -2.277 1.00 0.19 H new ATOM 0 HG12 VAL A 20 -3.629 4.136 -4.019 1.00 0.19 H new ATOM 0 HG13 VAL A 20 -3.710 2.715 -2.951 1.00 0.19 H new ATOM 0 HG21 VAL A 20 -1.243 3.477 -1.290 1.00 0.21 H new ATOM 0 HG22 VAL A 20 -1.531 1.836 -1.915 1.00 0.21 H new ATOM 0 HG23 VAL A 20 -0.010 2.679 -2.294 1.00 0.21 H new ATOM 290 N GLY A 21 0.871 2.327 -5.023 1.00 0.14 N ATOM 291 CA GLY A 21 2.120 2.657 -5.683 1.00 0.17 C ATOM 292 C GLY A 21 3.283 1.941 -5.035 1.00 0.16 C ATOM 293 O GLY A 21 3.083 0.923 -4.383 1.00 0.20 O ATOM 0 H GLY A 21 0.953 1.628 -4.285 1.00 0.14 H new ATOM 0 HA2 GLY A 21 2.062 2.383 -6.736 1.00 0.17 H new ATOM 0 HA3 GLY A 21 2.283 3.734 -5.642 1.00 0.17 H new ATOM 297 N SER A 22 4.486 2.473 -5.191 1.00 0.21 N ATOM 298 CA SER A 22 5.669 1.870 -4.592 1.00 0.23 C ATOM 299 C SER A 22 5.976 2.541 -3.257 1.00 0.29 C ATOM 300 O SER A 22 5.164 3.310 -2.744 1.00 0.57 O ATOM 301 CB SER A 22 6.868 1.966 -5.535 1.00 0.31 C ATOM 302 OG SER A 22 7.964 1.204 -5.053 1.00 1.01 O ATOM 0 H SER A 22 4.670 3.321 -5.727 1.00 0.21 H new ATOM 0 HA SER A 22 5.469 0.813 -4.416 1.00 0.23 H new ATOM 0 HB2 SER A 22 6.584 1.612 -6.526 1.00 0.31 H new ATOM 0 HB3 SER A 22 7.166 3.009 -5.643 1.00 0.31 H new ATOM 0 HG SER A 22 8.716 1.282 -5.676 1.00 1.01 H new ATOM 308 N CYS A 23 7.128 2.234 -2.685 1.00 0.27 N ATOM 309 CA CYS A 23 7.512 2.792 -1.400 1.00 0.30 C ATOM 310 C CYS A 23 9.013 3.066 -1.351 1.00 0.32 C ATOM 311 O CYS A 23 9.680 3.097 -2.386 1.00 0.34 O ATOM 312 CB CYS A 23 7.090 1.817 -0.302 1.00 0.33 C ATOM 313 SG CYS A 23 7.434 2.350 1.409 1.00 1.16 S ATOM 0 H CYS A 23 7.815 1.599 -3.092 1.00 0.27 H new ATOM 0 HA CYS A 23 7.010 3.748 -1.248 1.00 0.30 H new ATOM 0 HB2 CYS A 23 6.020 1.633 -0.397 1.00 0.33 H new ATOM 0 HB3 CYS A 23 7.593 0.866 -0.474 1.00 0.33 H new ATOM 318 N PHE A 24 9.528 3.289 -0.153 1.00 0.35 N ATOM 319 CA PHE A 24 10.922 3.595 0.047 1.00 0.40 C ATOM 320 C PHE A 24 11.825 2.438 -0.311 1.00 0.45 C ATOM 321 O PHE A 24 11.640 1.303 0.145 1.00 0.38 O ATOM 322 CB PHE A 24 11.163 4.017 1.498 1.00 0.52 C ATOM 323 CG PHE A 24 12.563 4.499 1.765 1.00 0.61 C ATOM 324 CD1 PHE A 24 13.138 5.484 0.975 1.00 0.78 C ATOM 325 CD2 PHE A 24 13.305 3.964 2.805 1.00 0.77 C ATOM 326 CE1 PHE A 24 14.424 5.924 1.219 1.00 0.88 C ATOM 327 CE2 PHE A 24 14.592 4.401 3.053 1.00 0.87 C ATOM 328 CZ PHE A 24 15.146 5.399 2.256 1.00 0.83 C ATOM 0 H PHE A 24 8.982 3.261 0.708 1.00 0.35 H new ATOM 0 HA PHE A 24 11.170 4.418 -0.624 1.00 0.40 H new ATOM 0 HB2 PHE A 24 10.460 4.809 1.758 1.00 0.52 H new ATOM 0 HB3 PHE A 24 10.948 3.172 2.153 1.00 0.52 H new ATOM 0 HD1 PHE A 24 12.573 5.912 0.160 1.00 0.78 H new ATOM 0 HD2 PHE A 24 12.872 3.196 3.429 1.00 0.77 H new ATOM 0 HE1 PHE A 24 14.861 6.685 0.589 1.00 0.88 H new ATOM 0 HE2 PHE A 24 15.165 3.971 3.861 1.00 0.87 H new ATOM 0 HZ PHE A 24 16.145 5.758 2.456 1.00 0.83 H new ATOM 338 N GLY A 25 12.820 2.768 -1.102 1.00 0.70 N ATOM 339 CA GLY A 25 13.821 1.829 -1.519 1.00 0.91 C ATOM 340 C GLY A 25 13.361 0.750 -2.478 1.00 0.92 C ATOM 341 O GLY A 25 14.097 0.392 -3.402 1.00 1.75 O ATOM 0 H GLY A 25 12.953 3.708 -1.475 1.00 0.70 H new ATOM 0 HA2 GLY A 25 14.636 2.381 -1.988 1.00 0.91 H new ATOM 0 HA3 GLY A 25 14.232 1.348 -0.631 1.00 0.91 H new ATOM 345 N PHE A 26 12.195 0.173 -2.234 1.00 0.60 N ATOM 346 CA PHE A 26 11.722 -0.931 -3.059 1.00 0.51 C ATOM 347 C PHE A 26 10.369 -1.465 -2.595 1.00 0.36 C ATOM 348 O PHE A 26 9.743 -2.278 -3.277 1.00 0.36 O ATOM 349 CB PHE A 26 12.757 -2.056 -2.977 1.00 0.52 C ATOM 350 CG PHE A 26 13.420 -2.160 -1.617 1.00 0.50 C ATOM 351 CD1 PHE A 26 12.813 -1.633 -0.489 1.00 0.43 C ATOM 352 CD2 PHE A 26 14.637 -2.815 -1.465 1.00 0.66 C ATOM 353 CE1 PHE A 26 13.405 -1.755 0.756 1.00 0.49 C ATOM 354 CE2 PHE A 26 15.230 -2.939 -0.231 1.00 0.70 C ATOM 355 CZ PHE A 26 14.657 -2.288 0.873 1.00 0.61 C ATOM 0 H PHE A 26 11.564 0.446 -1.481 1.00 0.60 H new ATOM 0 HA PHE A 26 11.595 -0.570 -4.080 1.00 0.51 H new ATOM 0 HB2 PHE A 26 12.273 -3.004 -3.211 1.00 0.52 H new ATOM 0 HB3 PHE A 26 13.522 -1.893 -3.736 1.00 0.52 H new ATOM 0 HD1 PHE A 26 11.867 -1.121 -0.582 1.00 0.43 H new ATOM 0 HD2 PHE A 26 15.125 -3.234 -2.332 1.00 0.66 H new ATOM 0 HE1 PHE A 26 12.875 -1.428 1.638 1.00 0.49 H new ATOM 0 HE2 PHE A 26 16.126 -3.530 -0.112 1.00 0.70 H new ATOM 0 HZ PHE A 26 15.200 -2.210 1.803 1.00 0.61 H new ATOM 365 N ARG A 27 9.931 -1.036 -1.425 1.00 0.30 N ATOM 366 CA ARG A 27 8.675 -1.505 -0.868 1.00 0.21 C ATOM 367 C ARG A 27 7.494 -1.060 -1.705 1.00 0.17 C ATOM 368 O ARG A 27 7.588 -0.104 -2.466 1.00 0.21 O ATOM 369 CB ARG A 27 8.529 -1.012 0.568 1.00 0.25 C ATOM 370 CG ARG A 27 9.391 -1.781 1.540 1.00 0.27 C ATOM 371 CD ARG A 27 9.368 -1.159 2.923 1.00 0.31 C ATOM 372 NE ARG A 27 10.171 0.058 2.991 1.00 0.37 N ATOM 373 CZ ARG A 27 10.258 0.819 4.081 1.00 0.51 C ATOM 374 NH1 ARG A 27 9.533 0.528 5.154 1.00 0.64 N ATOM 375 NH2 ARG A 27 11.063 1.870 4.095 1.00 0.59 N ATOM 0 H ARG A 27 10.427 -0.363 -0.841 1.00 0.30 H new ATOM 0 HA ARG A 27 8.687 -2.595 -0.874 1.00 0.21 H new ATOM 0 HB2 ARG A 27 8.792 0.045 0.613 1.00 0.25 H new ATOM 0 HB3 ARG A 27 7.485 -1.094 0.871 1.00 0.25 H new ATOM 0 HG2 ARG A 27 9.042 -2.812 1.599 1.00 0.27 H new ATOM 0 HG3 ARG A 27 10.416 -1.812 1.172 1.00 0.27 H new ATOM 0 HD2 ARG A 27 8.339 -0.930 3.200 1.00 0.31 H new ATOM 0 HD3 ARG A 27 9.741 -1.880 3.651 1.00 0.31 H new ATOM 0 HE ARG A 27 10.692 0.340 2.161 1.00 0.37 H new ATOM 0 HH11 ARG A 27 8.909 -0.279 5.144 1.00 0.64 H new ATOM 0 HH12 ARG A 27 9.600 1.111 5.988 1.00 0.64 H new ATOM 0 HH21 ARG A 27 11.618 2.098 3.270 1.00 0.59 H new ATOM 0 HH22 ARG A 27 11.128 2.451 4.931 1.00 0.59 H new ATOM 389 N SER A 28 6.387 -1.764 -1.552 1.00 0.12 N ATOM 390 CA SER A 28 5.173 -1.455 -2.274 1.00 0.10 C ATOM 391 C SER A 28 4.220 -0.697 -1.361 1.00 0.07 C ATOM 392 O SER A 28 4.083 -1.035 -0.186 1.00 0.08 O ATOM 393 CB SER A 28 4.529 -2.753 -2.772 1.00 0.11 C ATOM 394 OG SER A 28 5.188 -3.238 -3.930 1.00 0.68 O ATOM 0 H SER A 28 6.307 -2.564 -0.924 1.00 0.12 H new ATOM 0 HA SER A 28 5.403 -0.829 -3.136 1.00 0.10 H new ATOM 0 HB2 SER A 28 4.567 -3.507 -1.985 1.00 0.11 H new ATOM 0 HB3 SER A 28 3.476 -2.578 -2.995 1.00 0.11 H new ATOM 0 HG SER A 28 5.596 -2.489 -4.412 1.00 0.68 H new ATOM 400 N CYS A 29 3.567 0.322 -1.895 1.00 0.08 N ATOM 401 CA CYS A 29 2.634 1.114 -1.118 1.00 0.08 C ATOM 402 C CYS A 29 1.239 0.539 -1.250 1.00 0.08 C ATOM 403 O CYS A 29 0.740 0.321 -2.359 1.00 0.10 O ATOM 404 CB CYS A 29 2.656 2.571 -1.569 1.00 0.14 C ATOM 405 SG CYS A 29 3.528 3.671 -0.415 1.00 0.72 S ATOM 0 H CYS A 29 3.668 0.619 -2.866 1.00 0.08 H new ATOM 0 HA CYS A 29 2.934 1.081 -0.071 1.00 0.08 H new ATOM 0 HB2 CYS A 29 3.131 2.633 -2.548 1.00 0.14 H new ATOM 0 HB3 CYS A 29 1.631 2.922 -1.689 1.00 0.14 H new ATOM 410 N CYS A 30 0.628 0.265 -0.112 1.00 0.07 N ATOM 411 CA CYS A 30 -0.682 -0.324 -0.076 1.00 0.10 C ATOM 412 C CYS A 30 -1.678 0.598 0.594 1.00 0.09 C ATOM 413 O CYS A 30 -1.366 1.308 1.551 1.00 0.14 O ATOM 414 CB CYS A 30 -0.589 -1.647 0.661 1.00 0.13 C ATOM 415 SG CYS A 30 0.901 -2.587 0.209 1.00 0.16 S ATOM 0 H CYS A 30 1.031 0.447 0.807 1.00 0.07 H new ATOM 0 HA CYS A 30 -1.037 -0.490 -1.093 1.00 0.10 H new ATOM 0 HB2 CYS A 30 -0.587 -1.462 1.735 1.00 0.13 H new ATOM 0 HB3 CYS A 30 -1.473 -2.245 0.442 1.00 0.13 H new ATOM 420 N ALA A 31 -2.871 0.565 0.067 1.00 0.10 N ATOM 421 CA ALA A 31 -3.972 1.355 0.546 1.00 0.10 C ATOM 422 C ALA A 31 -5.177 0.446 0.619 1.00 0.09 C ATOM 423 O ALA A 31 -5.089 -0.707 0.220 1.00 0.08 O ATOM 424 CB ALA A 31 -4.210 2.544 -0.363 1.00 0.12 C ATOM 0 H ALA A 31 -3.111 -0.027 -0.728 1.00 0.10 H new ATOM 0 HA ALA A 31 -3.762 1.764 1.534 1.00 0.10 H new ATOM 0 HB1 ALA A 31 -5.047 3.130 0.016 1.00 0.12 H new ATOM 0 HB2 ALA A 31 -3.315 3.166 -0.391 1.00 0.12 H new ATOM 0 HB3 ALA A 31 -4.439 2.193 -1.369 1.00 0.12 H new ATOM 430 N TRP A 32 -6.269 0.918 1.161 1.00 0.09 N ATOM 431 CA TRP A 32 -7.441 0.096 1.295 1.00 0.09 C ATOM 432 C TRP A 32 -8.356 0.183 0.059 1.00 0.09 C ATOM 433 O TRP A 32 -8.500 1.226 -0.557 1.00 0.15 O ATOM 434 CB TRP A 32 -8.148 0.486 2.577 1.00 0.11 C ATOM 435 CG TRP A 32 -7.640 -0.243 3.770 1.00 0.13 C ATOM 436 CD1 TRP A 32 -6.660 0.144 4.637 1.00 0.21 C ATOM 437 CD2 TRP A 32 -8.084 -1.510 4.199 1.00 0.21 C ATOM 438 NE1 TRP A 32 -6.498 -0.817 5.608 1.00 0.26 N ATOM 439 CE2 TRP A 32 -7.364 -1.851 5.353 1.00 0.26 C ATOM 440 CE3 TRP A 32 -9.036 -2.377 3.708 1.00 0.31 C ATOM 441 CZ2 TRP A 32 -7.577 -3.049 6.029 1.00 0.36 C ATOM 442 CZ3 TRP A 32 -9.255 -3.570 4.369 1.00 0.42 C ATOM 443 CH2 TRP A 32 -8.527 -3.897 5.522 1.00 0.43 C ATOM 0 H TRP A 32 -6.370 1.868 1.517 1.00 0.09 H new ATOM 0 HA TRP A 32 -7.150 -0.953 1.354 1.00 0.09 H new ATOM 0 HB2 TRP A 32 -8.032 1.558 2.737 1.00 0.11 H new ATOM 0 HB3 TRP A 32 -9.215 0.294 2.469 1.00 0.11 H new ATOM 0 HD1 TRP A 32 -6.098 1.064 4.571 1.00 0.21 H new ATOM 0 HE1 TRP A 32 -5.843 -0.769 6.388 1.00 0.26 H new ATOM 0 HE3 TRP A 32 -9.601 -2.128 2.822 1.00 0.31 H new ATOM 0 HZ2 TRP A 32 -7.016 -3.300 6.917 1.00 0.36 H new ATOM 0 HZ3 TRP A 32 -9.996 -4.260 3.993 1.00 0.42 H new ATOM 0 HH2 TRP A 32 -8.719 -4.836 6.020 1.00 0.43 H new ATOM 454 N PRO A 33 -8.929 -0.956 -0.343 1.00 0.13 N ATOM 455 CA PRO A 33 -9.801 -1.098 -1.538 1.00 0.15 C ATOM 456 C PRO A 33 -11.090 -0.259 -1.559 1.00 0.19 C ATOM 457 O PRO A 33 -11.704 -0.140 -2.617 1.00 0.27 O ATOM 458 CB PRO A 33 -10.187 -2.581 -1.503 1.00 0.17 C ATOM 459 CG PRO A 33 -9.963 -2.981 -0.088 1.00 0.21 C ATOM 460 CD PRO A 33 -8.723 -2.256 0.301 1.00 0.25 C ATOM 0 HA PRO A 33 -9.258 -0.746 -2.415 1.00 0.15 H new ATOM 0 HB2 PRO A 33 -11.225 -2.730 -1.800 1.00 0.17 H new ATOM 0 HB3 PRO A 33 -9.573 -3.169 -2.185 1.00 0.17 H new ATOM 0 HG2 PRO A 33 -10.805 -2.699 0.544 1.00 0.21 H new ATOM 0 HG3 PRO A 33 -9.841 -4.060 0.007 1.00 0.21 H new ATOM 0 HD2 PRO A 33 -8.623 -2.166 1.383 1.00 0.25 H new ATOM 0 HD3 PRO A 33 -7.825 -2.756 -0.062 1.00 0.25 H new ATOM 468 N TRP A 34 -11.530 0.267 -0.415 1.00 0.17 N ATOM 469 CA TRP A 34 -12.793 1.040 -0.344 1.00 0.21 C ATOM 470 C TRP A 34 -13.176 1.705 -1.660 1.00 0.25 C ATOM 471 O TRP A 34 -14.359 1.838 -1.975 1.00 0.32 O ATOM 472 CB TRP A 34 -12.751 2.123 0.741 1.00 0.21 C ATOM 473 CG TRP A 34 -11.387 2.398 1.263 1.00 0.17 C ATOM 474 CD1 TRP A 34 -10.972 2.197 2.536 1.00 0.17 C ATOM 475 CD2 TRP A 34 -10.255 2.917 0.545 1.00 0.15 C ATOM 476 NE1 TRP A 34 -9.667 2.541 2.656 1.00 0.16 N ATOM 477 CE2 TRP A 34 -9.194 2.972 1.455 1.00 0.14 C ATOM 478 CE3 TRP A 34 -10.023 3.327 -0.771 1.00 0.16 C ATOM 479 CZ2 TRP A 34 -7.923 3.408 1.102 1.00 0.15 C ATOM 480 CZ3 TRP A 34 -8.761 3.762 -1.127 1.00 0.16 C ATOM 481 CH2 TRP A 34 -7.722 3.792 -0.196 1.00 0.15 C ATOM 0 H TRP A 34 -11.041 0.178 0.476 1.00 0.17 H new ATOM 0 HA TRP A 34 -13.548 0.293 -0.098 1.00 0.21 H new ATOM 0 HB2 TRP A 34 -13.168 3.045 0.336 1.00 0.21 H new ATOM 0 HB3 TRP A 34 -13.392 1.820 1.569 1.00 0.21 H new ATOM 0 HD1 TRP A 34 -11.590 1.819 3.337 1.00 0.17 H new ATOM 0 HE1 TRP A 34 -9.122 2.485 3.516 1.00 0.16 H new ATOM 0 HE3 TRP A 34 -10.820 3.304 -1.500 1.00 0.16 H new ATOM 0 HZ2 TRP A 34 -7.122 3.443 1.826 1.00 0.15 H new ATOM 0 HZ3 TRP A 34 -8.576 4.084 -2.141 1.00 0.16 H new ATOM 0 HH2 TRP A 34 -6.742 4.124 -0.505 1.00 0.15 H new ATOM 492 N ASN A 35 -12.184 2.159 -2.397 1.00 0.23 N ATOM 493 CA ASN A 35 -12.422 2.854 -3.652 1.00 0.28 C ATOM 494 C ASN A 35 -11.188 2.802 -4.529 1.00 0.31 C ATOM 495 O ASN A 35 -11.018 3.615 -5.440 1.00 0.61 O ATOM 496 CB ASN A 35 -12.768 4.307 -3.340 1.00 0.35 C ATOM 497 CG ASN A 35 -11.553 5.109 -2.895 1.00 0.80 C ATOM 498 OD1 ASN A 35 -11.491 5.437 -1.610 1.00 1.90 O flip ATOM 499 ND2 ASN A 35 -10.663 5.408 -3.692 1.00 0.41 N flip ATOM 0 H ASN A 35 -11.199 2.060 -2.150 1.00 0.23 H new ATOM 0 HA ASN A 35 -13.242 2.374 -4.185 1.00 0.28 H new ATOM 0 HB2 ASN A 35 -13.203 4.772 -4.224 1.00 0.35 H new ATOM 0 HB3 ASN A 35 -13.527 4.337 -2.558 1.00 0.35 H new ATOM 0 HD21 ASN A 35 -10.745 5.139 -4.672 1.00 0.41 H new ATOM 0 HD22 ASN A 35 -9.844 5.925 -3.372 1.00 0.41 H new ATOM 506 N ALA A 36 -10.329 1.846 -4.246 1.00 0.36 N ATOM 507 CA ALA A 36 -9.096 1.681 -4.992 1.00 0.38 C ATOM 508 C ALA A 36 -9.053 0.322 -5.671 1.00 0.56 C ATOM 509 O ALA A 36 -8.113 0.078 -6.450 1.00 1.32 O ATOM 510 CB ALA A 36 -7.904 1.862 -4.064 1.00 0.34 C ATOM 511 OXT ALA A 36 -9.969 -0.495 -5.432 1.00 1.24 O ATOM 0 H ALA A 36 -10.462 1.165 -3.498 1.00 0.36 H new ATOM 0 HA ALA A 36 -9.052 2.442 -5.771 1.00 0.38 H new ATOM 0 HB1 ALA A 36 -6.980 1.737 -4.629 1.00 0.34 H new ATOM 0 HB2 ALA A 36 -7.930 2.861 -3.628 1.00 0.34 H new ATOM 0 HB3 ALA A 36 -7.946 1.118 -3.269 1.00 0.34 H new TER 517 ALA A 36