USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 250 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 26 SER OG : rot -160:sc= 0 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -138:sc= 0.0638 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.33! C(o=-2.3!,f=-2.4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.9!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -148:sc= 0.16 (180deg=-0.5) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00286 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -1.97 X(o=-2,f=-1.8) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.634 0.491 0.601 1.00 33.34 N ATOM 2 CA GLY A 1 2.568 0.025 -0.772 1.00 15.25 C ATOM 3 C GLY A 1 3.500 -1.141 -1.034 1.00 1.30 C ATOM 4 O GLY A 1 3.885 -1.856 -0.110 1.00 24.21 O ATOM 0 H1 GLY A 1 1.674 0.694 0.945 1.00 33.34 H new ATOM 0 H2 GLY A 1 3.068 -0.243 1.196 1.00 33.34 H new ATOM 0 H3 GLY A 1 3.208 1.357 0.646 1.00 33.34 H new ATOM 0 HA2 GLY A 1 1.545 -0.273 -1.003 1.00 15.25 H new ATOM 0 HA3 GLY A 1 2.820 0.846 -1.443 1.00 15.25 H new ATOM 8 N ALA A 2 3.863 -1.333 -2.298 1.00 33.41 N ATOM 9 CA ALA A 2 4.756 -2.420 -2.679 1.00 71.42 C ATOM 10 C ALA A 2 5.837 -1.932 -3.638 1.00 34.22 C ATOM 11 O ALA A 2 5.593 -1.772 -4.834 1.00 65.23 O ATOM 12 CB ALA A 2 3.965 -3.558 -3.308 1.00 13.23 C ATOM 0 H ALA A 2 3.552 -0.750 -3.075 1.00 33.41 H new ATOM 0 HA ALA A 2 5.246 -2.787 -1.777 1.00 71.42 H new ATOM 0 HB1 ALA A 2 4.645 -4.363 -3.588 1.00 13.23 H new ATOM 0 HB2 ALA A 2 3.234 -3.933 -2.591 1.00 13.23 H new ATOM 0 HB3 ALA A 2 3.448 -3.195 -4.196 1.00 13.23 H new ATOM 18 N CYS A 3 7.031 -1.696 -3.105 1.00 71.21 N ATOM 19 CA CYS A 3 8.149 -1.225 -3.913 1.00 4.13 C ATOM 20 C CYS A 3 9.481 -1.622 -3.282 1.00 0.42 C ATOM 21 O CYS A 3 9.517 -2.325 -2.271 1.00 71.34 O ATOM 22 CB CYS A 3 8.083 0.295 -4.076 1.00 73.24 C ATOM 23 SG CYS A 3 7.894 1.204 -2.509 1.00 64.11 S ATOM 0 H CYS A 3 7.249 -1.823 -2.117 1.00 71.21 H new ATOM 0 HA CYS A 3 8.078 -1.693 -4.895 1.00 4.13 H new ATOM 0 HB2 CYS A 3 8.991 0.636 -4.574 1.00 73.24 H new ATOM 0 HB3 CYS A 3 7.248 0.543 -4.731 1.00 73.24 H new ATOM 28 N LEU A 4 10.574 -1.165 -3.884 1.00 73.51 N ATOM 29 CA LEU A 4 11.909 -1.472 -3.382 1.00 14.22 C ATOM 30 C LEU A 4 12.585 -0.219 -2.834 1.00 70.10 C ATOM 31 O LEU A 4 12.779 0.759 -3.554 1.00 51.31 O ATOM 32 CB LEU A 4 12.765 -2.083 -4.492 1.00 72.41 C ATOM 33 CG LEU A 4 12.228 -3.369 -5.122 1.00 63.31 C ATOM 34 CD1 LEU A 4 13.039 -3.739 -6.354 1.00 44.44 C ATOM 35 CD2 LEU A 4 12.244 -4.506 -4.110 1.00 43.14 C ATOM 0 H LEU A 4 10.562 -0.581 -4.720 1.00 73.51 H new ATOM 0 HA LEU A 4 11.809 -2.193 -2.571 1.00 14.22 H new ATOM 0 HB2 LEU A 4 12.888 -1.340 -5.280 1.00 72.41 H new ATOM 0 HB3 LEU A 4 13.757 -2.286 -4.088 1.00 72.41 H new ATOM 0 HG LEU A 4 11.196 -3.197 -5.429 1.00 63.31 H new ATOM 0 HD11 LEU A 4 12.642 -4.656 -6.789 1.00 44.44 H new ATOM 0 HD12 LEU A 4 12.976 -2.934 -7.086 1.00 44.44 H new ATOM 0 HD13 LEU A 4 14.081 -3.892 -6.071 1.00 44.44 H new ATOM 0 HD21 LEU A 4 11.859 -5.413 -4.576 1.00 43.14 H new ATOM 0 HD22 LEU A 4 13.266 -4.678 -3.772 1.00 43.14 H new ATOM 0 HD23 LEU A 4 11.619 -4.242 -3.257 1.00 43.14 H new ATOM 47 N GLY A 5 12.944 -0.258 -1.554 1.00 41.03 N ATOM 48 CA GLY A 5 13.597 0.879 -0.932 1.00 41.03 C ATOM 49 C GLY A 5 15.024 1.061 -1.410 1.00 22.43 C ATOM 50 O GLY A 5 15.501 0.313 -2.264 1.00 32.11 O ATOM 0 H GLY A 5 12.794 -1.056 -0.937 1.00 41.03 H new ATOM 0 HA2 GLY A 5 13.027 1.783 -1.146 1.00 41.03 H new ATOM 0 HA3 GLY A 5 13.593 0.749 0.150 1.00 41.03 H new ATOM 54 N PHE A 6 15.708 2.058 -0.859 1.00 24.23 N ATOM 55 CA PHE A 6 17.089 2.337 -1.235 1.00 42.33 C ATOM 56 C PHE A 6 18.014 1.210 -0.787 1.00 62.53 C ATOM 57 O PHE A 6 17.938 0.743 0.349 1.00 52.43 O ATOM 58 CB PHE A 6 17.549 3.662 -0.624 1.00 13.44 C ATOM 59 CG PHE A 6 18.954 4.040 -0.997 1.00 32.30 C ATOM 60 CD1 PHE A 6 19.228 4.606 -2.232 1.00 24.55 C ATOM 61 CD2 PHE A 6 20.000 3.828 -0.114 1.00 10.15 C ATOM 62 CE1 PHE A 6 20.520 4.954 -2.578 1.00 43.32 C ATOM 63 CE2 PHE A 6 21.294 4.175 -0.454 1.00 54.14 C ATOM 64 CZ PHE A 6 21.554 4.738 -1.689 1.00 23.23 C ATOM 0 H PHE A 6 15.329 2.686 -0.151 1.00 24.23 H new ATOM 0 HA PHE A 6 17.135 2.410 -2.322 1.00 42.33 H new ATOM 0 HB2 PHE A 6 16.872 4.454 -0.943 1.00 13.44 H new ATOM 0 HB3 PHE A 6 17.475 3.597 0.462 1.00 13.44 H new ATOM 0 HD1 PHE A 6 18.423 4.777 -2.932 1.00 24.55 H new ATOM 0 HD2 PHE A 6 19.802 3.386 0.852 1.00 10.15 H new ATOM 0 HE1 PHE A 6 20.721 5.395 -3.543 1.00 43.32 H new ATOM 0 HE2 PHE A 6 22.100 4.006 0.244 1.00 54.14 H new ATOM 0 HZ PHE A 6 22.564 5.009 -1.958 1.00 23.23 H new ATOM 74 N GLY A 7 18.888 0.775 -1.690 1.00 63.01 N ATOM 75 CA GLY A 7 19.815 -0.295 -1.370 1.00 42.13 C ATOM 76 C GLY A 7 19.236 -1.667 -1.650 1.00 75.22 C ATOM 77 O GLY A 7 19.750 -2.677 -1.169 1.00 70.12 O ATOM 0 H GLY A 7 18.971 1.144 -2.637 1.00 63.01 H new ATOM 0 HA2 GLY A 7 20.729 -0.165 -1.949 1.00 42.13 H new ATOM 0 HA3 GLY A 7 20.092 -0.229 -0.318 1.00 42.13 H new ATOM 81 N LYS A 8 18.160 -1.706 -2.429 1.00 51.34 N ATOM 82 CA LYS A 8 17.508 -2.964 -2.773 1.00 41.11 C ATOM 83 C LYS A 8 17.920 -3.427 -4.167 1.00 20.02 C ATOM 84 O LYS A 8 18.336 -2.623 -5.001 1.00 11.22 O ATOM 85 CB LYS A 8 15.987 -2.810 -2.704 1.00 41.52 C ATOM 86 CG LYS A 8 15.476 -2.427 -1.326 1.00 4.12 C ATOM 87 CD LYS A 8 15.711 -3.538 -0.316 1.00 75.12 C ATOM 88 CE LYS A 8 14.865 -3.344 0.933 1.00 54.41 C ATOM 89 NZ LYS A 8 15.607 -2.614 1.998 1.00 42.35 N ATOM 0 H LYS A 8 17.721 -0.880 -2.834 1.00 51.34 H new ATOM 0 HA LYS A 8 17.824 -3.717 -2.051 1.00 41.11 H new ATOM 0 HB2 LYS A 8 15.674 -2.052 -3.422 1.00 41.52 H new ATOM 0 HB3 LYS A 8 15.521 -3.748 -3.007 1.00 41.52 H new ATOM 0 HG2 LYS A 8 15.976 -1.518 -0.991 1.00 4.12 H new ATOM 0 HG3 LYS A 8 14.411 -2.203 -1.381 1.00 4.12 H new ATOM 0 HD2 LYS A 8 15.475 -4.500 -0.771 1.00 75.12 H new ATOM 0 HD3 LYS A 8 16.766 -3.565 -0.042 1.00 75.12 H new ATOM 0 HE2 LYS A 8 13.961 -2.792 0.677 1.00 54.41 H new ATOM 0 HE3 LYS A 8 14.549 -4.316 1.312 1.00 54.41 H new ATOM 0 HZ1 LYS A 8 14.996 -2.502 2.832 1.00 42.35 H new ATOM 0 HZ2 LYS A 8 16.457 -3.153 2.261 1.00 42.35 H new ATOM 0 HZ3 LYS A 8 15.887 -1.676 1.646 1.00 42.35 H new ATOM 103 N SER A 9 17.800 -4.728 -4.413 1.00 3.23 N ATOM 104 CA SER A 9 18.162 -5.298 -5.705 1.00 45.00 C ATOM 105 C SER A 9 16.984 -5.243 -6.673 1.00 1.24 C ATOM 106 O SER A 9 16.018 -5.995 -6.537 1.00 4.31 O ATOM 107 CB SER A 9 18.630 -6.745 -5.535 1.00 1.31 C ATOM 108 OG SER A 9 19.912 -6.799 -4.933 1.00 51.12 O ATOM 0 H SER A 9 17.455 -5.407 -3.734 1.00 3.23 H new ATOM 0 HA SER A 9 18.978 -4.706 -6.119 1.00 45.00 H new ATOM 0 HB2 SER A 9 17.914 -7.293 -4.922 1.00 1.31 H new ATOM 0 HB3 SER A 9 18.660 -7.237 -6.507 1.00 1.31 H new ATOM 0 HG SER A 9 20.188 -7.734 -4.834 1.00 51.12 H new ATOM 114 N CYS A 10 17.071 -4.347 -7.650 1.00 12.20 N ATOM 115 CA CYS A 10 16.013 -4.191 -8.641 1.00 62.03 C ATOM 116 C CYS A 10 16.517 -4.552 -10.036 1.00 3.13 C ATOM 117 O CYS A 10 17.695 -4.854 -10.222 1.00 20.51 O ATOM 118 CB CYS A 10 15.486 -2.755 -8.633 1.00 53.15 C ATOM 119 SG CYS A 10 16.775 -1.488 -8.863 1.00 34.14 S ATOM 0 H CYS A 10 17.864 -3.718 -7.777 1.00 12.20 H new ATOM 0 HA CYS A 10 15.201 -4.870 -8.380 1.00 62.03 H new ATOM 0 HB2 CYS A 10 14.742 -2.648 -9.422 1.00 53.15 H new ATOM 0 HB3 CYS A 10 14.976 -2.572 -7.687 1.00 53.15 H new ATOM 124 N ASN A 11 15.616 -4.517 -11.012 1.00 1.10 N ATOM 125 CA ASN A 11 15.969 -4.840 -12.390 1.00 32.44 C ATOM 126 C ASN A 11 15.960 -3.589 -13.262 1.00 13.43 C ATOM 127 O ASN A 11 15.068 -2.745 -13.171 1.00 14.02 O ATOM 128 CB ASN A 11 14.997 -5.878 -12.957 1.00 4.34 C ATOM 129 CG ASN A 11 15.553 -6.583 -14.178 1.00 64.25 C ATOM 130 OD1 ASN A 11 16.497 -7.368 -14.080 1.00 42.54 O ATOM 131 ND2 ASN A 11 14.969 -6.306 -15.338 1.00 71.43 N ATOM 0 H ASN A 11 14.636 -4.268 -10.875 1.00 1.10 H new ATOM 0 HA ASN A 11 16.977 -5.255 -12.393 1.00 32.44 H new ATOM 0 HB2 ASN A 11 14.768 -6.616 -12.188 1.00 4.34 H new ATOM 0 HB3 ASN A 11 14.059 -5.389 -13.219 1.00 4.34 H new ATOM 0 HD21 ASN A 11 15.300 -6.750 -16.194 1.00 71.43 H new ATOM 0 HD22 ASN A 11 14.190 -5.649 -15.373 1.00 71.43 H new ATOM 138 N PRO A 12 16.976 -3.464 -14.128 1.00 53.05 N ATOM 139 CA PRO A 12 17.107 -2.319 -15.035 1.00 21.42 C ATOM 140 C PRO A 12 16.045 -2.321 -16.129 1.00 61.50 C ATOM 141 O PRO A 12 15.489 -1.277 -16.470 1.00 21.44 O ATOM 142 CB PRO A 12 18.500 -2.505 -15.641 1.00 62.44 C ATOM 143 CG PRO A 12 18.763 -3.969 -15.545 1.00 2.52 C ATOM 144 CD PRO A 12 18.074 -4.431 -14.291 1.00 22.22 C ATOM 0 HA PRO A 12 16.976 -1.370 -14.515 1.00 21.42 H new ATOM 0 HB2 PRO A 12 18.530 -2.164 -16.676 1.00 62.44 H new ATOM 0 HB3 PRO A 12 19.249 -1.932 -15.095 1.00 62.44 H new ATOM 0 HG2 PRO A 12 18.376 -4.493 -16.419 1.00 2.52 H new ATOM 0 HG3 PRO A 12 19.833 -4.171 -15.500 1.00 2.52 H new ATOM 0 HD2 PRO A 12 17.700 -5.450 -14.390 1.00 22.22 H new ATOM 0 HD3 PRO A 12 18.749 -4.421 -13.435 1.00 22.22 H new ATOM 152 N SER A 13 15.768 -3.501 -16.676 1.00 12.20 N ATOM 153 CA SER A 13 14.774 -3.638 -17.734 1.00 42.25 C ATOM 154 C SER A 13 13.381 -3.290 -17.220 1.00 33.02 C ATOM 155 O SER A 13 12.500 -2.910 -17.990 1.00 11.32 O ATOM 156 CB SER A 13 14.784 -5.063 -18.291 1.00 11.03 C ATOM 157 OG SER A 13 14.330 -5.090 -19.633 1.00 13.33 O ATOM 0 H SER A 13 16.218 -4.375 -16.404 1.00 12.20 H new ATOM 0 HA SER A 13 15.031 -2.942 -18.532 1.00 42.25 H new ATOM 0 HB2 SER A 13 15.794 -5.471 -18.237 1.00 11.03 H new ATOM 0 HB3 SER A 13 14.149 -5.701 -17.676 1.00 11.03 H new ATOM 0 HG SER A 13 14.347 -6.012 -19.966 1.00 13.33 H new ATOM 163 N ASN A 14 13.190 -3.424 -15.911 1.00 54.14 N ATOM 164 CA ASN A 14 11.903 -3.125 -15.292 1.00 45.32 C ATOM 165 C ASN A 14 12.096 -2.446 -13.940 1.00 13.53 C ATOM 166 O ASN A 14 11.792 -3.022 -12.895 1.00 72.12 O ATOM 167 CB ASN A 14 11.086 -4.407 -15.120 1.00 43.32 C ATOM 168 CG ASN A 14 9.593 -4.144 -15.119 1.00 74.51 C ATOM 169 OD1 ASN A 14 9.124 -3.156 -15.685 1.00 22.43 O ATOM 170 ND2 ASN A 14 8.837 -5.031 -14.482 1.00 11.04 N ATOM 0 H ASN A 14 13.909 -3.737 -15.259 1.00 54.14 H new ATOM 0 HA ASN A 14 11.362 -2.443 -15.948 1.00 45.32 H new ATOM 0 HB2 ASN A 14 11.330 -5.101 -15.925 1.00 43.32 H new ATOM 0 HB3 ASN A 14 11.368 -4.892 -14.185 1.00 43.32 H new ATOM 0 HD21 ASN A 14 7.825 -4.908 -14.448 1.00 11.04 H new ATOM 0 HD22 ASN A 14 9.268 -5.835 -14.027 1.00 11.04 H new ATOM 177 N ASP A 15 12.601 -1.217 -13.967 1.00 63.43 N ATOM 178 CA ASP A 15 12.833 -0.458 -12.744 1.00 33.21 C ATOM 179 C ASP A 15 11.587 -0.453 -11.864 1.00 32.25 C ATOM 180 O ASP A 15 10.549 0.086 -12.245 1.00 75.12 O ATOM 181 CB ASP A 15 13.241 0.977 -13.079 1.00 4.23 C ATOM 182 CG ASP A 15 12.198 1.697 -13.911 1.00 4.02 C ATOM 183 OD1 ASP A 15 12.154 1.465 -15.137 1.00 74.32 O ATOM 184 OD2 ASP A 15 11.426 2.492 -13.335 1.00 44.05 O ATOM 0 H ASP A 15 12.857 -0.725 -14.823 1.00 63.43 H new ATOM 0 HA ASP A 15 13.643 -0.939 -12.195 1.00 33.21 H new ATOM 0 HB2 ASP A 15 13.408 1.529 -12.154 1.00 4.23 H new ATOM 0 HB3 ASP A 15 14.188 0.966 -13.619 1.00 4.23 H new ATOM 189 N GLN A 16 11.699 -1.058 -10.685 1.00 74.03 N ATOM 190 CA GLN A 16 10.580 -1.124 -9.752 1.00 61.42 C ATOM 191 C GLN A 16 11.031 -0.779 -8.337 1.00 31.03 C ATOM 192 O GLN A 16 11.203 -1.662 -7.496 1.00 1.12 O ATOM 193 CB GLN A 16 9.952 -2.519 -9.774 1.00 63.21 C ATOM 194 CG GLN A 16 9.425 -2.928 -11.140 1.00 40.51 C ATOM 195 CD GLN A 16 7.985 -3.398 -11.093 1.00 15.40 C ATOM 196 OE1 GLN A 16 7.056 -2.589 -11.076 1.00 31.24 O ATOM 197 NE2 GLN A 16 7.790 -4.711 -11.072 1.00 65.12 N ATOM 0 H GLN A 16 12.552 -1.509 -10.354 1.00 74.03 H new ATOM 0 HA GLN A 16 9.835 -0.393 -10.065 1.00 61.42 H new ATOM 0 HB2 GLN A 16 10.694 -3.247 -9.447 1.00 63.21 H new ATOM 0 HB3 GLN A 16 9.134 -2.552 -9.054 1.00 63.21 H new ATOM 0 HG2 GLN A 16 9.505 -2.083 -11.824 1.00 40.51 H new ATOM 0 HG3 GLN A 16 10.050 -3.725 -11.543 1.00 40.51 H new ATOM 0 HE21 GLN A 16 8.588 -5.345 -11.087 1.00 65.12 H new ATOM 0 HE22 GLN A 16 6.842 -5.085 -11.041 1.00 65.12 H new ATOM 206 N CYS A 17 11.221 0.511 -8.080 1.00 31.22 N ATOM 207 CA CYS A 17 11.653 0.974 -6.767 1.00 34.04 C ATOM 208 C CYS A 17 10.581 1.845 -6.118 1.00 11.13 C ATOM 209 O CYS A 17 9.480 1.993 -6.649 1.00 12.21 O ATOM 210 CB CYS A 17 12.961 1.758 -6.884 1.00 51.51 C ATOM 211 SG CYS A 17 14.400 0.740 -7.341 1.00 23.31 S ATOM 0 H CYS A 17 11.082 1.254 -8.764 1.00 31.22 H new ATOM 0 HA CYS A 17 11.817 0.100 -6.137 1.00 34.04 H new ATOM 0 HB2 CYS A 17 12.835 2.545 -7.628 1.00 51.51 H new ATOM 0 HB3 CYS A 17 13.164 2.249 -5.932 1.00 51.51 H new ATOM 216 N CYS A 18 10.911 2.420 -4.966 1.00 31.20 N ATOM 217 CA CYS A 18 9.978 3.276 -4.243 1.00 44.22 C ATOM 218 C CYS A 18 10.082 4.721 -4.724 1.00 72.33 C ATOM 219 O CYS A 18 10.962 5.468 -4.297 1.00 63.14 O ATOM 220 CB CYS A 18 10.251 3.207 -2.739 1.00 52.33 C ATOM 221 SG CYS A 18 9.882 1.588 -1.990 1.00 52.23 S ATOM 0 H CYS A 18 11.818 2.308 -4.513 1.00 31.20 H new ATOM 0 HA CYS A 18 8.967 2.918 -4.439 1.00 44.22 H new ATOM 0 HB2 CYS A 18 11.299 3.448 -2.559 1.00 52.33 H new ATOM 0 HB3 CYS A 18 9.657 3.971 -2.237 1.00 52.33 H new ATOM 226 N LYS A 19 9.176 5.108 -5.616 1.00 33.23 N ATOM 227 CA LYS A 19 9.162 6.462 -6.155 1.00 1.41 C ATOM 228 C LYS A 19 8.953 7.488 -5.045 1.00 63.30 C ATOM 229 O LYS A 19 9.460 8.607 -5.118 1.00 4.04 O ATOM 230 CB LYS A 19 8.060 6.603 -7.208 1.00 4.33 C ATOM 231 CG LYS A 19 8.104 5.530 -8.281 1.00 62.24 C ATOM 232 CD LYS A 19 9.408 5.574 -9.061 1.00 74.12 C ATOM 233 CE LYS A 19 10.428 4.598 -8.496 1.00 63.14 C ATOM 234 NZ LYS A 19 11.339 4.075 -9.552 1.00 43.41 N ATOM 0 H LYS A 19 8.441 4.502 -5.981 1.00 33.23 H new ATOM 0 HA LYS A 19 10.129 6.650 -6.622 1.00 1.41 H new ATOM 0 HB2 LYS A 19 7.090 6.570 -6.713 1.00 4.33 H new ATOM 0 HB3 LYS A 19 8.144 7.582 -7.681 1.00 4.33 H new ATOM 0 HG2 LYS A 19 7.987 4.549 -7.821 1.00 62.24 H new ATOM 0 HG3 LYS A 19 7.265 5.663 -8.965 1.00 62.24 H new ATOM 0 HD2 LYS A 19 9.216 5.336 -10.107 1.00 74.12 H new ATOM 0 HD3 LYS A 19 9.816 6.585 -9.034 1.00 74.12 H new ATOM 0 HE2 LYS A 19 11.015 5.093 -7.723 1.00 63.14 H new ATOM 0 HE3 LYS A 19 9.909 3.766 -8.019 1.00 63.14 H new ATOM 0 HZ1 LYS A 19 11.620 3.102 -9.317 1.00 43.41 H new ATOM 0 HZ2 LYS A 19 10.848 4.081 -10.469 1.00 43.41 H new ATOM 0 HZ3 LYS A 19 12.186 4.676 -9.609 1.00 43.41 H new ATOM 248 N SER A 20 8.205 7.097 -4.018 1.00 41.41 N ATOM 249 CA SER A 20 7.928 7.984 -2.894 1.00 33.21 C ATOM 250 C SER A 20 9.224 8.512 -2.286 1.00 35.11 C ATOM 251 O SER A 20 9.297 9.663 -1.857 1.00 51.42 O ATOM 252 CB SER A 20 7.113 7.250 -1.827 1.00 74.24 C ATOM 253 OG SER A 20 7.855 6.183 -1.263 1.00 73.42 O ATOM 0 H SER A 20 7.780 6.173 -3.941 1.00 41.41 H new ATOM 0 HA SER A 20 7.350 8.830 -3.265 1.00 33.21 H new ATOM 0 HB2 SER A 20 6.822 7.949 -1.043 1.00 74.24 H new ATOM 0 HB3 SER A 20 6.194 6.865 -2.268 1.00 74.24 H new ATOM 0 HG SER A 20 7.313 5.731 -0.583 1.00 73.42 H new ATOM 259 N SER A 21 10.244 7.661 -2.252 1.00 71.33 N ATOM 260 CA SER A 21 11.537 8.039 -1.694 1.00 33.14 C ATOM 261 C SER A 21 12.495 8.484 -2.794 1.00 61.53 C ATOM 262 O SER A 21 13.712 8.494 -2.606 1.00 54.14 O ATOM 263 CB SER A 21 12.142 6.868 -0.917 1.00 3.44 C ATOM 264 OG SER A 21 11.483 6.684 0.324 1.00 75.01 O ATOM 0 H SER A 21 10.200 6.705 -2.604 1.00 71.33 H new ATOM 0 HA SER A 21 11.381 8.876 -1.013 1.00 33.14 H new ATOM 0 HB2 SER A 21 12.068 5.957 -1.510 1.00 3.44 H new ATOM 0 HB3 SER A 21 13.203 7.051 -0.745 1.00 3.44 H new ATOM 0 HG SER A 21 11.887 5.929 0.800 1.00 75.01 H new ATOM 270 N SER A 22 11.937 8.850 -3.944 1.00 0.14 N ATOM 271 CA SER A 22 12.741 9.292 -5.077 1.00 0.41 C ATOM 272 C SER A 22 13.812 8.261 -5.419 1.00 30.23 C ATOM 273 O SER A 22 15.004 8.569 -5.436 1.00 65.11 O ATOM 274 CB SER A 22 13.395 10.641 -4.770 1.00 22.20 C ATOM 275 OG SER A 22 12.500 11.711 -5.021 1.00 23.45 O ATOM 0 H SER A 22 10.931 8.849 -4.115 1.00 0.14 H new ATOM 0 HA SER A 22 12.081 9.403 -5.937 1.00 0.41 H new ATOM 0 HB2 SER A 22 13.713 10.666 -3.728 1.00 22.20 H new ATOM 0 HB3 SER A 22 14.291 10.761 -5.379 1.00 22.20 H new ATOM 0 HG SER A 22 12.941 12.562 -4.815 1.00 23.45 H new ATOM 281 N LEU A 23 13.378 7.035 -5.690 1.00 22.11 N ATOM 282 CA LEU A 23 14.298 5.956 -6.032 1.00 24.24 C ATOM 283 C LEU A 23 14.153 5.560 -7.498 1.00 4.24 C ATOM 284 O LEU A 23 13.155 5.882 -8.142 1.00 23.34 O ATOM 285 CB LEU A 23 14.046 4.741 -5.136 1.00 43.35 C ATOM 286 CG LEU A 23 14.341 4.932 -3.648 1.00 63.43 C ATOM 287 CD1 LEU A 23 14.067 3.647 -2.881 1.00 41.33 C ATOM 288 CD2 LEU A 23 15.781 5.381 -3.443 1.00 73.40 C ATOM 0 H LEU A 23 12.395 6.763 -5.680 1.00 22.11 H new ATOM 0 HA LEU A 23 15.315 6.314 -5.871 1.00 24.24 H new ATOM 0 HB2 LEU A 23 13.002 4.445 -5.244 1.00 43.35 H new ATOM 0 HB3 LEU A 23 14.652 3.912 -5.503 1.00 43.35 H new ATOM 0 HG LEU A 23 13.681 5.709 -3.263 1.00 63.43 H new ATOM 0 HD11 LEU A 23 14.282 3.801 -1.824 1.00 41.33 H new ATOM 0 HD12 LEU A 23 13.020 3.368 -3.001 1.00 41.33 H new ATOM 0 HD13 LEU A 23 14.702 2.850 -3.268 1.00 41.33 H new ATOM 0 HD21 LEU A 23 15.973 5.512 -2.378 1.00 73.40 H new ATOM 0 HD22 LEU A 23 16.458 4.627 -3.844 1.00 73.40 H new ATOM 0 HD23 LEU A 23 15.944 6.326 -3.960 1.00 73.40 H new ATOM 300 N ALA A 24 15.155 4.859 -8.018 1.00 3.01 N ATOM 301 CA ALA A 24 15.137 4.416 -9.406 1.00 64.43 C ATOM 302 C ALA A 24 16.182 3.331 -9.650 1.00 15.31 C ATOM 303 O ALA A 24 17.214 3.288 -8.981 1.00 5.21 O ATOM 304 CB ALA A 24 15.370 5.594 -10.340 1.00 1.42 C ATOM 0 H ALA A 24 15.989 4.586 -7.499 1.00 3.01 H new ATOM 0 HA ALA A 24 14.155 3.992 -9.613 1.00 64.43 H new ATOM 0 HB1 ALA A 24 15.354 5.248 -11.373 1.00 1.42 H new ATOM 0 HB2 ALA A 24 14.585 6.335 -10.193 1.00 1.42 H new ATOM 0 HB3 ALA A 24 16.339 6.044 -10.123 1.00 1.42 H new ATOM 310 N CYS A 25 15.906 2.456 -10.611 1.00 12.20 N ATOM 311 CA CYS A 25 16.820 1.370 -10.943 1.00 4.44 C ATOM 312 C CYS A 25 17.726 1.759 -12.108 1.00 22.23 C ATOM 313 O CYS A 25 17.261 1.953 -13.231 1.00 4.12 O ATOM 314 CB CYS A 25 16.036 0.104 -11.292 1.00 63.12 C ATOM 315 SG CYS A 25 16.937 -1.444 -10.959 1.00 42.01 S ATOM 0 H CYS A 25 15.056 2.478 -11.174 1.00 12.20 H new ATOM 0 HA CYS A 25 17.443 1.173 -10.071 1.00 4.44 H new ATOM 0 HB2 CYS A 25 15.105 0.099 -10.726 1.00 63.12 H new ATOM 0 HB3 CYS A 25 15.767 0.135 -12.348 1.00 63.12 H new ATOM 320 N SER A 26 19.022 1.870 -11.831 1.00 74.24 N ATOM 321 CA SER A 26 19.993 2.238 -12.855 1.00 14.31 C ATOM 322 C SER A 26 20.651 0.998 -13.450 1.00 65.24 C ATOM 323 O SER A 26 20.962 0.042 -12.738 1.00 71.05 O ATOM 324 CB SER A 26 21.060 3.163 -12.266 1.00 55.42 C ATOM 325 OG SER A 26 21.381 4.210 -13.167 1.00 34.54 O ATOM 0 H SER A 26 19.423 1.710 -10.907 1.00 74.24 H new ATOM 0 HA SER A 26 19.465 2.764 -13.650 1.00 14.31 H new ATOM 0 HB2 SER A 26 20.702 3.584 -11.327 1.00 55.42 H new ATOM 0 HB3 SER A 26 21.957 2.588 -12.036 1.00 55.42 H new ATOM 0 HG SER A 26 22.254 4.589 -12.931 1.00 34.54 H new ATOM 331 N THR A 27 20.863 1.020 -14.763 1.00 34.31 N ATOM 332 CA THR A 27 21.483 -0.102 -15.456 1.00 70.11 C ATOM 333 C THR A 27 22.993 -0.111 -15.246 1.00 33.53 C ATOM 334 O THR A 27 23.694 -0.992 -15.744 1.00 23.01 O ATOM 335 CB THR A 27 21.187 -0.062 -16.967 1.00 51.12 C ATOM 336 OG1 THR A 27 19.927 0.576 -17.203 1.00 12.13 O ATOM 337 CG2 THR A 27 21.167 -1.466 -17.552 1.00 45.13 C ATOM 0 H THR A 27 20.614 1.803 -15.367 1.00 34.31 H new ATOM 0 HA THR A 27 21.054 -1.011 -15.033 1.00 70.11 H new ATOM 0 HB THR A 27 21.979 0.507 -17.455 1.00 51.12 H new ATOM 0 HG1 THR A 27 19.747 0.599 -18.166 1.00 12.13 H new ATOM 0 HG21 THR A 27 20.956 -1.412 -18.620 1.00 45.13 H new ATOM 0 HG22 THR A 27 22.137 -1.939 -17.397 1.00 45.13 H new ATOM 0 HG23 THR A 27 20.394 -2.055 -17.059 1.00 45.13 H new ATOM 345 N LYS A 28 23.488 0.873 -14.504 1.00 1.32 N ATOM 346 CA LYS A 28 24.915 0.978 -14.225 1.00 4.21 C ATOM 347 C LYS A 28 25.269 0.268 -12.922 1.00 71.33 C ATOM 348 O LYS A 28 26.200 -0.537 -12.875 1.00 73.33 O ATOM 349 CB LYS A 28 25.334 2.448 -14.146 1.00 51.13 C ATOM 350 CG LYS A 28 26.813 2.674 -14.407 1.00 1.21 C ATOM 351 CD LYS A 28 27.612 2.684 -13.114 1.00 70.34 C ATOM 352 CE LYS A 28 28.379 3.986 -12.943 1.00 21.10 C ATOM 353 NZ LYS A 28 29.810 3.842 -13.330 1.00 72.22 N ATOM 0 H LYS A 28 22.921 1.610 -14.084 1.00 1.32 H new ATOM 0 HA LYS A 28 25.455 0.495 -15.040 1.00 4.21 H new ATOM 0 HB2 LYS A 28 24.754 3.022 -14.869 1.00 51.13 H new ATOM 0 HB3 LYS A 28 25.085 2.836 -13.158 1.00 51.13 H new ATOM 0 HG2 LYS A 28 27.191 1.891 -15.064 1.00 1.21 H new ATOM 0 HG3 LYS A 28 26.951 3.621 -14.928 1.00 1.21 H new ATOM 0 HD2 LYS A 28 26.939 2.543 -12.268 1.00 70.34 H new ATOM 0 HD3 LYS A 28 28.309 1.846 -13.110 1.00 70.34 H new ATOM 0 HE2 LYS A 28 27.915 4.763 -13.550 1.00 21.10 H new ATOM 0 HE3 LYS A 28 28.315 4.312 -11.905 1.00 21.10 H new ATOM 0 HZ1 LYS A 28 30.298 4.751 -13.199 1.00 72.22 H new ATOM 0 HZ2 LYS A 28 30.260 3.118 -12.734 1.00 72.22 H new ATOM 0 HZ3 LYS A 28 29.873 3.556 -14.328 1.00 72.22 H new ATOM 367 N HIS A 29 24.519 0.569 -11.867 1.00 5.34 N ATOM 368 CA HIS A 29 24.753 -0.043 -10.563 1.00 51.43 C ATOM 369 C HIS A 29 23.747 -1.159 -10.299 1.00 62.25 C ATOM 370 O HIS A 29 23.981 -2.036 -9.467 1.00 15.42 O ATOM 371 CB HIS A 29 24.665 1.011 -9.459 1.00 33.34 C ATOM 372 CG HIS A 29 25.779 2.011 -9.494 1.00 60.22 C ATOM 373 ND1 HIS A 29 27.050 1.706 -9.935 1.00 54.52 N ATOM 374 CD2 HIS A 29 25.808 3.317 -9.142 1.00 55.40 C ATOM 375 CE1 HIS A 29 27.812 2.782 -9.851 1.00 11.10 C ATOM 376 NE2 HIS A 29 27.082 3.774 -9.373 1.00 31.30 N ATOM 0 H HIS A 29 23.744 1.232 -11.889 1.00 5.34 H new ATOM 0 HA HIS A 29 25.754 -0.474 -10.565 1.00 51.43 H new ATOM 0 HB2 HIS A 29 23.714 1.536 -9.545 1.00 33.34 H new ATOM 0 HB3 HIS A 29 24.667 0.511 -8.490 1.00 33.34 H new ATOM 0 HD2 HIS A 29 24.982 3.893 -8.752 1.00 55.40 H new ATOM 0 HE1 HIS A 29 28.855 2.841 -10.126 1.00 11.10 H new ATOM 0 HE2 HIS A 29 27.411 4.724 -9.203 1.00 31.30 H new ATOM 384 N LYS A 30 22.627 -1.121 -11.013 1.00 42.13 N ATOM 385 CA LYS A 30 21.585 -2.129 -10.858 1.00 2.14 C ATOM 386 C LYS A 30 21.051 -2.143 -9.429 1.00 24.42 C ATOM 387 O LYS A 30 21.174 -3.143 -8.721 1.00 2.22 O ATOM 388 CB LYS A 30 22.126 -3.512 -11.225 1.00 63.43 C ATOM 389 CG LYS A 30 22.036 -3.826 -12.709 1.00 31.44 C ATOM 390 CD LYS A 30 21.935 -5.322 -12.957 1.00 33.12 C ATOM 391 CE LYS A 30 23.226 -6.037 -12.590 1.00 45.52 C ATOM 392 NZ LYS A 30 23.226 -7.453 -13.049 1.00 64.14 N ATOM 0 H LYS A 30 22.418 -0.402 -11.706 1.00 42.13 H new ATOM 0 HA LYS A 30 20.766 -1.876 -11.531 1.00 2.14 H new ATOM 0 HB2 LYS A 30 23.167 -3.581 -10.910 1.00 63.43 H new ATOM 0 HB3 LYS A 30 21.574 -4.269 -10.668 1.00 63.43 H new ATOM 0 HG2 LYS A 30 21.166 -3.326 -13.136 1.00 31.44 H new ATOM 0 HG3 LYS A 30 22.914 -3.430 -13.220 1.00 31.44 H new ATOM 0 HD2 LYS A 30 21.112 -5.734 -12.373 1.00 33.12 H new ATOM 0 HD3 LYS A 30 21.704 -5.503 -14.007 1.00 33.12 H new ATOM 0 HE2 LYS A 30 24.071 -5.511 -13.034 1.00 45.52 H new ATOM 0 HE3 LYS A 30 23.364 -6.006 -11.509 1.00 45.52 H new ATOM 0 HZ1 LYS A 30 24.123 -7.905 -12.780 1.00 64.14 H new ATOM 0 HZ2 LYS A 30 22.435 -7.962 -12.605 1.00 64.14 H new ATOM 0 HZ3 LYS A 30 23.120 -7.483 -14.083 1.00 64.14 H new ATOM 406 N TRP A 31 20.458 -1.030 -9.013 1.00 22.52 N ATOM 407 CA TRP A 31 19.904 -0.917 -7.668 1.00 42.43 C ATOM 408 C TRP A 31 19.140 0.392 -7.504 1.00 11.35 C ATOM 409 O TRP A 31 19.320 1.330 -8.281 1.00 75.14 O ATOM 410 CB TRP A 31 21.020 -1.005 -6.626 1.00 12.13 C ATOM 411 CG TRP A 31 21.810 0.262 -6.492 1.00 72.34 C ATOM 412 CD1 TRP A 31 22.185 1.104 -7.500 1.00 60.52 C ATOM 413 CD2 TRP A 31 22.323 0.828 -5.282 1.00 11.33 C ATOM 414 NE1 TRP A 31 22.901 2.159 -6.989 1.00 14.41 N ATOM 415 CE2 TRP A 31 22.998 2.014 -5.630 1.00 43.33 C ATOM 416 CE3 TRP A 31 22.276 0.451 -3.937 1.00 72.52 C ATOM 417 CZ2 TRP A 31 23.621 2.822 -4.683 1.00 22.14 C ATOM 418 CZ3 TRP A 31 22.895 1.253 -2.998 1.00 32.02 C ATOM 419 CH2 TRP A 31 23.560 2.428 -3.374 1.00 35.15 C ATOM 0 H TRP A 31 20.348 -0.194 -9.586 1.00 22.52 H new ATOM 0 HA TRP A 31 19.209 -1.743 -7.516 1.00 42.43 H new ATOM 0 HB2 TRP A 31 20.585 -1.257 -5.659 1.00 12.13 H new ATOM 0 HB3 TRP A 31 21.694 -1.818 -6.894 1.00 12.13 H new ATOM 0 HD1 TRP A 31 21.953 0.961 -8.545 1.00 60.52 H new ATOM 0 HE1 TRP A 31 23.296 2.926 -7.533 1.00 14.41 H new ATOM 0 HE3 TRP A 31 21.765 -0.452 -3.637 1.00 72.52 H new ATOM 0 HZ2 TRP A 31 24.134 3.728 -4.971 1.00 22.14 H new ATOM 0 HZ3 TRP A 31 22.866 0.970 -1.956 1.00 32.02 H new ATOM 0 HH2 TRP A 31 24.033 3.034 -2.616 1.00 35.15 H new ATOM 430 N CYS A 32 18.287 0.450 -6.486 1.00 52.44 N ATOM 431 CA CYS A 32 17.495 1.645 -6.219 1.00 74.24 C ATOM 432 C CYS A 32 18.382 2.790 -5.740 1.00 52.23 C ATOM 433 O CYS A 32 18.697 2.893 -4.554 1.00 75.25 O ATOM 434 CB CYS A 32 16.420 1.346 -5.173 1.00 34.44 C ATOM 435 SG CYS A 32 15.242 0.046 -5.666 1.00 43.13 S ATOM 0 H CYS A 32 18.127 -0.317 -5.833 1.00 52.44 H new ATOM 0 HA CYS A 32 17.014 1.947 -7.149 1.00 74.24 H new ATOM 0 HB2 CYS A 32 16.906 1.048 -4.244 1.00 34.44 H new ATOM 0 HB3 CYS A 32 15.867 2.262 -4.964 1.00 34.44 H new ATOM 440 N LYS A 33 18.782 3.650 -6.671 1.00 1.01 N ATOM 441 CA LYS A 33 19.632 4.790 -6.346 1.00 34.43 C ATOM 442 C LYS A 33 18.813 6.075 -6.271 1.00 21.42 C ATOM 443 O LYS A 33 17.870 6.267 -7.038 1.00 75.52 O ATOM 444 CB LYS A 33 20.741 4.939 -7.389 1.00 50.11 C ATOM 445 CG LYS A 33 20.235 4.921 -8.821 1.00 44.23 C ATOM 446 CD LYS A 33 21.074 5.815 -9.720 1.00 30.41 C ATOM 447 CE LYS A 33 22.500 5.301 -9.842 1.00 24.10 C ATOM 448 NZ LYS A 33 23.312 6.133 -10.773 1.00 11.13 N ATOM 0 H LYS A 33 18.531 3.579 -7.657 1.00 1.01 H new ATOM 0 HA LYS A 33 20.082 4.610 -5.370 1.00 34.43 H new ATOM 0 HB2 LYS A 33 21.272 5.874 -7.212 1.00 50.11 H new ATOM 0 HB3 LYS A 33 21.463 4.133 -7.257 1.00 50.11 H new ATOM 0 HG2 LYS A 33 20.254 3.900 -9.202 1.00 44.23 H new ATOM 0 HG3 LYS A 33 19.196 5.251 -8.845 1.00 44.23 H new ATOM 0 HD2 LYS A 33 20.619 5.868 -10.709 1.00 30.41 H new ATOM 0 HD3 LYS A 33 21.084 6.829 -9.319 1.00 30.41 H new ATOM 0 HE2 LYS A 33 22.969 5.294 -8.858 1.00 24.10 H new ATOM 0 HE3 LYS A 33 22.485 4.270 -10.195 1.00 24.10 H new ATOM 0 HZ1 LYS A 33 24.277 5.750 -10.829 1.00 11.13 H new ATOM 0 HZ2 LYS A 33 22.879 6.119 -11.718 1.00 11.13 H new ATOM 0 HZ3 LYS A 33 23.348 7.112 -10.423 1.00 11.13 H new ATOM 462 N TYR A 34 19.181 6.952 -5.344 1.00 30.45 N ATOM 463 CA TYR A 34 18.480 8.218 -5.168 1.00 50.04 C ATOM 464 C TYR A 34 18.516 9.043 -6.451 1.00 62.34 C ATOM 465 O TYR A 34 19.586 9.327 -6.989 1.00 10.13 O ATOM 466 CB TYR A 34 19.101 9.014 -4.019 1.00 41.25 C ATOM 467 CG TYR A 34 18.623 8.578 -2.653 1.00 3.12 C ATOM 468 CD1 TYR A 34 17.267 8.461 -2.374 1.00 70.24 C ATOM 469 CD2 TYR A 34 19.528 8.284 -1.640 1.00 14.42 C ATOM 470 CE1 TYR A 34 16.826 8.063 -1.127 1.00 54.51 C ATOM 471 CE2 TYR A 34 19.095 7.885 -0.390 1.00 63.11 C ATOM 472 CZ TYR A 34 17.744 7.776 -0.139 1.00 15.25 C ATOM 473 OH TYR A 34 17.309 7.380 1.106 1.00 71.05 O ATOM 0 H TYR A 34 19.961 6.809 -4.703 1.00 30.45 H new ATOM 0 HA TYR A 34 17.440 7.998 -4.928 1.00 50.04 H new ATOM 0 HB2 TYR A 34 20.186 8.915 -4.064 1.00 41.25 H new ATOM 0 HB3 TYR A 34 18.872 10.071 -4.155 1.00 41.25 H new ATOM 0 HD1 TYR A 34 16.545 8.685 -3.146 1.00 70.24 H new ATOM 0 HD2 TYR A 34 20.587 8.369 -1.833 1.00 14.42 H new ATOM 0 HE1 TYR A 34 15.768 7.977 -0.927 1.00 54.51 H new ATOM 0 HE2 TYR A 34 19.811 7.660 0.386 1.00 63.11 H new ATOM 0 HH TYR A 34 18.082 7.216 1.686 1.00 71.05 H new ATOM 483 N GLU A 35 17.338 9.424 -6.936 1.00 22.42 N ATOM 484 CA GLU A 35 17.235 10.216 -8.156 1.00 34.43 C ATOM 485 C GLU A 35 17.568 11.680 -7.884 1.00 25.41 C ATOM 486 O GLU A 35 16.768 12.413 -7.303 1.00 13.41 O ATOM 487 CB GLU A 35 15.827 10.103 -8.745 1.00 42.13 C ATOM 488 CG GLU A 35 15.645 8.905 -9.662 1.00 43.22 C ATOM 489 CD GLU A 35 14.618 9.153 -10.749 1.00 55.22 C ATOM 490 OE1 GLU A 35 14.697 10.208 -11.412 1.00 43.14 O ATOM 491 OE2 GLU A 35 13.733 8.291 -10.936 1.00 42.33 O ATOM 0 H GLU A 35 16.443 9.197 -6.503 1.00 22.42 H new ATOM 0 HA GLU A 35 17.955 9.825 -8.875 1.00 34.43 H new ATOM 0 HB2 GLU A 35 15.106 10.039 -7.930 1.00 42.13 H new ATOM 0 HB3 GLU A 35 15.601 11.013 -9.301 1.00 42.13 H new ATOM 0 HG2 GLU A 35 16.601 8.655 -10.121 1.00 43.22 H new ATOM 0 HG3 GLU A 35 15.341 8.042 -9.070 1.00 43.22 H new ATOM 498 N LEU A 36 18.756 12.098 -8.307 1.00 61.34 N ATOM 499 CA LEU A 36 19.198 13.474 -8.110 1.00 12.00 C ATOM 500 C LEU A 36 19.633 14.101 -9.431 1.00 22.04 C ATOM 501 O LEU A 36 20.619 13.679 -10.035 1.00 21.24 O ATOM 502 CB LEU A 36 20.350 13.521 -7.105 1.00 43.43 C ATOM 503 CG LEU A 36 20.156 12.712 -5.822 1.00 42.25 C ATOM 504 CD1 LEU A 36 21.469 12.589 -5.065 1.00 63.23 C ATOM 505 CD2 LEU A 36 19.090 13.352 -4.945 1.00 24.24 C ATOM 0 H LEU A 36 19.431 11.504 -8.789 1.00 61.34 H new ATOM 0 HA LEU A 36 18.358 14.047 -7.717 1.00 12.00 H new ATOM 0 HB2 LEU A 36 21.253 13.166 -7.601 1.00 43.43 H new ATOM 0 HB3 LEU A 36 20.525 14.562 -6.832 1.00 43.43 H new ATOM 0 HG LEU A 36 19.822 11.710 -6.093 1.00 42.25 H new ATOM 0 HD11 LEU A 36 21.311 12.010 -4.155 1.00 63.23 H new ATOM 0 HD12 LEU A 36 22.205 12.086 -5.692 1.00 63.23 H new ATOM 0 HD13 LEU A 36 21.833 13.583 -4.804 1.00 63.23 H new ATOM 0 HD21 LEU A 36 18.965 12.763 -4.036 1.00 24.24 H new ATOM 0 HD22 LEU A 36 19.395 14.365 -4.682 1.00 24.24 H new ATOM 0 HD23 LEU A 36 18.145 13.387 -5.488 1.00 24.24 H new TER 517 LEU A 36