USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 263 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 1 LYS N :NH3+ 139:sc= 0.0222 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 152:sc= -0.664! (180deg=-1.4!) USER MOD Single : A 10 SER OG : rot 2:sc= 0.417 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot -31:sc= 1.25 USER MOD Single : A 24 SER OG : rot -149:sc= 0.264 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -59:sc= 0.656 USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= -0.0379 (180deg=-0.355) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.638 -4.045 -1.967 1.00 0.00 N ATOM 2 CA LYS A 1 -13.670 -3.184 -2.682 1.00 0.00 C ATOM 3 C LYS A 1 -12.407 -3.047 -1.847 1.00 0.00 C ATOM 4 O LYS A 1 -12.488 -2.861 -0.636 1.00 0.00 O ATOM 5 CB LYS A 1 -14.327 -1.818 -2.934 1.00 0.00 C ATOM 6 CG LYS A 1 -13.505 -0.879 -3.806 1.00 0.00 C ATOM 7 CD LYS A 1 -14.355 0.256 -4.371 1.00 0.00 C ATOM 8 CE LYS A 1 -14.872 1.192 -3.285 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.803 2.070 -2.741 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.594 -3.648 -2.066 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.617 -5.002 -2.373 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.384 -4.090 -0.959 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.393 -3.623 -3.641 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.297 -1.976 -3.405 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.513 -1.335 -1.975 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.685 -0.463 -3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.058 -1.442 -4.626 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.764 0.827 -5.087 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.200 -0.164 -4.917 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.674 1.809 -3.691 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.302 0.603 -2.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.224 2.957 -2.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.323 1.586 -1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.113 2.282 -3.490 1.00 0.00 H new ATOM 25 N CYS A 2 -11.258 -3.172 -2.490 1.00 0.00 N ATOM 26 CA CYS A 2 -9.978 -3.087 -1.807 1.00 0.00 C ATOM 27 C CYS A 2 -8.875 -2.786 -2.808 1.00 0.00 C ATOM 28 O CYS A 2 -9.038 -3.001 -4.010 1.00 0.00 O ATOM 29 CB CYS A 2 -9.682 -4.389 -1.050 1.00 0.00 C ATOM 30 SG CYS A 2 -9.749 -5.899 -2.069 1.00 0.00 S ATOM 0 H CYS A 2 -11.186 -3.334 -3.494 1.00 0.00 H new ATOM 0 HA CYS A 2 -10.021 -2.276 -1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.692 -4.314 -0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.396 -4.488 -0.232 1.00 0.00 H new ATOM 35 N LEU A 3 -7.772 -2.269 -2.304 1.00 0.00 N ATOM 36 CA LEU A 3 -6.632 -1.912 -3.129 1.00 0.00 C ATOM 37 C LEU A 3 -5.808 -3.147 -3.475 1.00 0.00 C ATOM 38 O LEU A 3 -5.494 -3.953 -2.605 1.00 0.00 O ATOM 39 CB LEU A 3 -5.783 -0.892 -2.384 1.00 0.00 C ATOM 40 CG LEU A 3 -6.514 0.405 -2.035 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.614 1.336 -1.247 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.017 1.091 -3.297 1.00 0.00 C ATOM 0 H LEU A 3 -7.639 -2.084 -1.310 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.985 -1.478 -4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.415 -1.346 -1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.911 -0.651 -2.991 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.373 0.154 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.156 2.252 -1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.305 0.848 -0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.733 1.579 -1.841 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.535 2.012 -3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.173 1.325 -3.945 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.705 0.428 -3.822 1.00 0.00 H new ATOM 54 N ALA A 4 -5.465 -3.301 -4.745 1.00 0.00 N ATOM 55 CA ALA A 4 -4.694 -4.455 -5.188 1.00 0.00 C ATOM 56 C ALA A 4 -3.210 -4.305 -4.860 1.00 0.00 C ATOM 57 O ALA A 4 -2.816 -3.440 -4.075 1.00 0.00 O ATOM 58 CB ALA A 4 -4.889 -4.668 -6.682 1.00 0.00 C ATOM 0 H ALA A 4 -5.707 -2.644 -5.486 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.060 -5.329 -4.649 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.309 -5.533 -7.005 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.945 -4.841 -6.890 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.553 -3.783 -7.223 1.00 0.00 H new ATOM 64 N GLU A 5 -2.395 -5.158 -5.463 1.00 0.00 N ATOM 65 CA GLU A 5 -0.963 -5.135 -5.245 1.00 0.00 C ATOM 66 C GLU A 5 -0.322 -3.942 -5.936 1.00 0.00 C ATOM 67 O GLU A 5 -0.607 -3.648 -7.097 1.00 0.00 O ATOM 68 CB GLU A 5 -0.335 -6.446 -5.715 1.00 0.00 C ATOM 69 CG GLU A 5 -0.765 -6.874 -7.108 1.00 0.00 C ATOM 70 CD GLU A 5 -0.516 -8.346 -7.359 1.00 0.00 C ATOM 71 OE1 GLU A 5 -0.128 -9.055 -6.401 1.00 0.00 O ATOM 72 OE2 GLU A 5 -0.727 -8.798 -8.500 1.00 0.00 O ATOM 0 H GLU A 5 -2.709 -5.880 -6.112 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.780 -5.030 -4.176 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.750 -6.344 -5.696 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.593 -7.234 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.825 -6.659 -7.241 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.225 -6.285 -7.850 1.00 0.00 H new ATOM 79 N ALA A 6 0.515 -3.247 -5.178 1.00 0.00 N ATOM 80 CA ALA A 6 1.210 -2.049 -5.637 1.00 0.00 C ATOM 81 C ALA A 6 0.214 -0.943 -5.950 1.00 0.00 C ATOM 82 O ALA A 6 0.396 -0.175 -6.894 1.00 0.00 O ATOM 83 CB ALA A 6 2.092 -2.353 -6.843 1.00 0.00 C ATOM 0 H ALA A 6 0.734 -3.501 -4.215 1.00 0.00 H new ATOM 0 HA ALA A 6 1.861 -1.704 -4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.597 -1.442 -7.163 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.834 -3.103 -6.571 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.476 -2.732 -7.658 1.00 0.00 H new ATOM 89 N ALA A 7 -0.842 -0.863 -5.148 1.00 0.00 N ATOM 90 CA ALA A 7 -1.870 0.161 -5.353 1.00 0.00 C ATOM 91 C ALA A 7 -1.682 1.316 -4.383 1.00 0.00 C ATOM 92 O ALA A 7 -1.418 1.091 -3.215 1.00 0.00 O ATOM 93 CB ALA A 7 -3.259 -0.437 -5.202 1.00 0.00 C ATOM 0 H ALA A 7 -1.012 -1.485 -4.358 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.767 0.545 -6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.008 0.339 -5.358 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.397 -1.228 -5.939 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.370 -0.852 -4.200 1.00 0.00 H new ATOM 99 N ASP A 8 -1.823 2.543 -4.862 1.00 0.00 N ATOM 100 CA ASP A 8 -1.664 3.727 -4.014 1.00 0.00 C ATOM 101 C ASP A 8 -2.610 3.689 -2.813 1.00 0.00 C ATOM 102 O ASP A 8 -3.748 3.235 -2.918 1.00 0.00 O ATOM 103 CB ASP A 8 -1.892 5.009 -4.825 1.00 0.00 C ATOM 104 CG ASP A 8 -3.251 5.052 -5.499 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.516 4.184 -6.361 1.00 0.00 O ATOM 106 OD2 ASP A 8 -4.047 5.958 -5.174 1.00 0.00 O ATOM 0 H ASP A 8 -2.048 2.751 -5.835 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.641 3.724 -3.638 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.792 5.871 -4.166 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.114 5.096 -5.583 1.00 0.00 H new ATOM 111 N CYS A 9 -2.123 4.153 -1.666 1.00 0.00 N ATOM 112 CA CYS A 9 -2.920 4.160 -0.446 1.00 0.00 C ATOM 113 C CYS A 9 -2.474 5.261 0.500 1.00 0.00 C ATOM 114 O CYS A 9 -1.448 5.911 0.288 1.00 0.00 O ATOM 115 CB CYS A 9 -2.826 2.815 0.284 1.00 0.00 C ATOM 116 SG CYS A 9 -1.121 2.294 0.680 1.00 0.00 S ATOM 0 H CYS A 9 -1.181 4.529 -1.557 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.952 4.340 -0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.399 2.876 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.295 2.047 -0.331 1.00 0.00 H new ATOM 121 N SER A 10 -3.250 5.448 1.553 1.00 0.00 N ATOM 122 CA SER A 10 -2.967 6.446 2.570 1.00 0.00 C ATOM 123 C SER A 10 -3.649 6.049 3.878 1.00 0.00 C ATOM 124 O SER A 10 -4.854 5.818 3.913 1.00 0.00 O ATOM 125 CB SER A 10 -3.436 7.834 2.120 1.00 0.00 C ATOM 126 OG SER A 10 -2.731 8.268 0.970 1.00 0.00 O ATOM 0 H SER A 10 -4.098 4.909 1.728 1.00 0.00 H new ATOM 0 HA SER A 10 -1.889 6.493 2.726 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.504 7.807 1.906 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.291 8.549 2.930 1.00 0.00 H new ATOM 0 HG SER A 10 -2.104 7.570 0.688 1.00 0.00 H new ATOM 132 N PRO A 11 -2.873 5.930 4.963 1.00 0.00 N ATOM 133 CA PRO A 11 -3.381 5.523 6.286 1.00 0.00 C ATOM 134 C PRO A 11 -4.376 6.512 6.883 1.00 0.00 C ATOM 135 O PRO A 11 -5.251 6.131 7.656 1.00 0.00 O ATOM 136 CB PRO A 11 -2.116 5.458 7.147 1.00 0.00 C ATOM 137 CG PRO A 11 -1.013 5.307 6.161 1.00 0.00 C ATOM 138 CD PRO A 11 -1.420 6.142 4.990 1.00 0.00 C ATOM 0 HA PRO A 11 -3.932 4.584 6.226 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.995 6.361 7.746 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.149 4.618 7.840 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.064 5.646 6.576 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.881 4.264 5.874 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.162 7.192 5.127 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.941 5.814 4.067 1.00 0.00 H new ATOM 146 N TRP A 12 -4.229 7.780 6.533 1.00 0.00 N ATOM 147 CA TRP A 12 -5.112 8.814 7.051 1.00 0.00 C ATOM 148 C TRP A 12 -6.444 8.815 6.312 1.00 0.00 C ATOM 149 O TRP A 12 -7.438 9.338 6.817 1.00 0.00 O ATOM 150 CB TRP A 12 -4.456 10.194 6.949 1.00 0.00 C ATOM 151 CG TRP A 12 -3.309 10.387 7.899 1.00 0.00 C ATOM 152 CD1 TRP A 12 -3.345 11.050 9.092 1.00 0.00 C ATOM 153 CD2 TRP A 12 -1.957 9.939 7.730 1.00 0.00 C ATOM 154 NE1 TRP A 12 -2.106 11.026 9.682 1.00 0.00 N ATOM 155 CE2 TRP A 12 -1.236 10.354 8.866 1.00 0.00 C ATOM 156 CE3 TRP A 12 -1.288 9.225 6.733 1.00 0.00 C ATOM 157 CZ2 TRP A 12 0.118 10.078 9.031 1.00 0.00 C ATOM 158 CZ3 TRP A 12 0.058 8.951 6.898 1.00 0.00 C ATOM 159 CH2 TRP A 12 0.748 9.376 8.040 1.00 0.00 C ATOM 0 H TRP A 12 -3.509 8.118 5.894 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.298 8.593 8.102 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.101 10.344 5.929 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.208 10.959 7.140 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.221 11.524 9.510 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.871 11.442 10.583 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -1.812 8.893 5.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.652 10.406 9.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 0.585 8.400 6.133 1.00 0.00 H new ATOM 0 HH2 TRP A 12 1.798 9.145 8.140 1.00 0.00 H new ATOM 170 N SER A 13 -6.461 8.221 5.122 1.00 0.00 N ATOM 171 CA SER A 13 -7.678 8.150 4.320 1.00 0.00 C ATOM 172 C SER A 13 -7.420 7.379 3.032 1.00 0.00 C ATOM 173 O SER A 13 -6.495 7.697 2.285 1.00 0.00 O ATOM 174 CB SER A 13 -8.186 9.560 3.986 1.00 0.00 C ATOM 175 OG SER A 13 -9.506 9.526 3.465 1.00 0.00 O ATOM 0 H SER A 13 -5.647 7.782 4.692 1.00 0.00 H new ATOM 0 HA SER A 13 -8.439 7.629 4.901 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.163 10.178 4.883 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.519 10.026 3.261 1.00 0.00 H new ATOM 0 HG SER A 13 -9.802 10.438 3.264 1.00 0.00 H new ATOM 181 N GLY A 14 -8.231 6.363 2.783 1.00 0.00 N ATOM 182 CA GLY A 14 -8.070 5.563 1.590 1.00 0.00 C ATOM 183 C GLY A 14 -8.725 4.207 1.727 1.00 0.00 C ATOM 184 O GLY A 14 -9.054 3.788 2.837 1.00 0.00 O ATOM 0 H GLY A 14 -9.000 6.078 3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.501 6.090 0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.008 5.434 1.380 1.00 0.00 H new ATOM 188 N ASP A 15 -8.912 3.526 0.604 1.00 0.00 N ATOM 189 CA ASP A 15 -9.524 2.201 0.602 1.00 0.00 C ATOM 190 C ASP A 15 -8.633 1.200 1.311 1.00 0.00 C ATOM 191 O ASP A 15 -7.422 1.397 1.427 1.00 0.00 O ATOM 192 CB ASP A 15 -9.782 1.708 -0.822 1.00 0.00 C ATOM 193 CG ASP A 15 -11.229 1.840 -1.243 1.00 0.00 C ATOM 194 OD1 ASP A 15 -11.742 2.976 -1.304 1.00 0.00 O ATOM 195 OD2 ASP A 15 -11.867 0.802 -1.533 1.00 0.00 O ATOM 0 H ASP A 15 -8.648 3.869 -0.320 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.476 2.286 1.127 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.156 2.271 -1.514 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.482 0.663 -0.898 1.00 0.00 H new ATOM 200 N SER A 16 -9.228 0.120 1.770 1.00 0.00 N ATOM 201 CA SER A 16 -8.478 -0.915 2.449 1.00 0.00 C ATOM 202 C SER A 16 -7.774 -1.790 1.427 1.00 0.00 C ATOM 203 O SER A 16 -8.316 -2.073 0.366 1.00 0.00 O ATOM 204 CB SER A 16 -9.402 -1.758 3.318 1.00 0.00 C ATOM 205 OG SER A 16 -10.306 -0.934 4.036 1.00 0.00 O ATOM 0 H SER A 16 -10.228 -0.064 1.686 1.00 0.00 H new ATOM 0 HA SER A 16 -7.733 -0.448 3.093 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.958 -2.458 2.694 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.811 -2.352 4.015 1.00 0.00 H new ATOM 0 HG SER A 16 -10.892 -1.494 4.587 1.00 0.00 H new ATOM 211 N CYS A 17 -6.567 -2.205 1.743 1.00 0.00 N ATOM 212 CA CYS A 17 -5.792 -3.045 0.843 1.00 0.00 C ATOM 213 C CYS A 17 -6.346 -4.465 0.846 1.00 0.00 C ATOM 214 O CYS A 17 -6.731 -4.979 1.898 1.00 0.00 O ATOM 215 CB CYS A 17 -4.325 -3.084 1.275 1.00 0.00 C ATOM 216 SG CYS A 17 -3.597 -1.452 1.634 1.00 0.00 S ATOM 0 H CYS A 17 -6.096 -1.976 2.618 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.862 -2.623 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.238 -3.710 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.741 -3.563 0.489 1.00 0.00 H new ATOM 221 N CYS A 18 -6.364 -5.100 -0.316 1.00 0.00 N ATOM 222 CA CYS A 18 -6.836 -6.469 -0.426 1.00 0.00 C ATOM 223 C CYS A 18 -5.908 -7.366 0.364 1.00 0.00 C ATOM 224 O CYS A 18 -4.709 -7.110 0.445 1.00 0.00 O ATOM 225 CB CYS A 18 -6.875 -6.934 -1.888 1.00 0.00 C ATOM 226 SG CYS A 18 -7.938 -5.941 -2.989 1.00 0.00 S ATOM 0 H CYS A 18 -6.056 -4.687 -1.197 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.851 -6.521 -0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.859 -6.924 -2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.217 -7.969 -1.915 1.00 0.00 H new ATOM 231 N LYS A 19 -6.455 -8.401 0.954 1.00 0.00 N ATOM 232 CA LYS A 19 -5.656 -9.311 1.743 1.00 0.00 C ATOM 233 C LYS A 19 -4.886 -10.269 0.840 1.00 0.00 C ATOM 234 O LYS A 19 -5.395 -10.704 -0.192 1.00 0.00 O ATOM 235 CB LYS A 19 -6.550 -10.086 2.711 1.00 0.00 C ATOM 236 CG LYS A 19 -7.663 -10.871 2.034 1.00 0.00 C ATOM 237 CD LYS A 19 -8.476 -11.671 3.040 1.00 0.00 C ATOM 238 CE LYS A 19 -9.560 -12.487 2.355 1.00 0.00 C ATOM 239 NZ LYS A 19 -10.345 -13.297 3.326 1.00 0.00 N ATOM 0 H LYS A 19 -7.447 -8.635 0.904 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.933 -8.734 2.320 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.932 -10.775 3.287 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.993 -9.386 3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.319 -10.185 1.499 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.234 -11.546 1.293 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.816 -12.336 3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.931 -10.994 3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.230 -11.818 1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.105 -13.147 1.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.073 -13.838 2.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.710 -13.953 3.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.801 -12.666 4.016 1.00 0.00 H new ATOM 253 N PRO A 20 -3.635 -10.587 1.205 1.00 0.00 N ATOM 254 CA PRO A 20 -2.994 -10.097 2.413 1.00 0.00 C ATOM 255 C PRO A 20 -1.974 -8.977 2.162 1.00 0.00 C ATOM 256 O PRO A 20 -0.939 -8.927 2.828 1.00 0.00 O ATOM 257 CB PRO A 20 -2.275 -11.360 2.878 1.00 0.00 C ATOM 258 CG PRO A 20 -1.893 -12.076 1.609 1.00 0.00 C ATOM 259 CD PRO A 20 -2.734 -11.491 0.490 1.00 0.00 C ATOM 0 HA PRO A 20 -3.700 -9.654 3.115 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.396 -11.117 3.475 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -2.923 -11.977 3.501 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.831 -11.947 1.400 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.071 -13.147 1.704 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.124 -10.960 -0.241 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.281 -12.263 -0.052 1.00 0.00 H new ATOM 267 N TYR A 21 -2.259 -8.085 1.217 1.00 0.00 N ATOM 268 CA TYR A 21 -1.347 -6.982 0.911 1.00 0.00 C ATOM 269 C TYR A 21 -1.311 -5.976 2.057 1.00 0.00 C ATOM 270 O TYR A 21 -2.208 -5.946 2.901 1.00 0.00 O ATOM 271 CB TYR A 21 -1.719 -6.295 -0.408 1.00 0.00 C ATOM 272 CG TYR A 21 -1.834 -7.256 -1.573 1.00 0.00 C ATOM 273 CD1 TYR A 21 -0.700 -7.828 -2.131 1.00 0.00 C ATOM 274 CD2 TYR A 21 -3.069 -7.592 -2.113 1.00 0.00 C ATOM 275 CE1 TYR A 21 -0.789 -8.707 -3.192 1.00 0.00 C ATOM 276 CE2 TYR A 21 -3.168 -8.472 -3.175 1.00 0.00 C ATOM 277 CZ TYR A 21 -2.024 -9.027 -3.709 1.00 0.00 C ATOM 278 OH TYR A 21 -2.116 -9.903 -4.765 1.00 0.00 O ATOM 0 H TYR A 21 -3.108 -8.102 0.652 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.348 -7.402 0.792 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.667 -5.772 -0.282 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.968 -5.541 -0.641 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.271 -7.581 -1.728 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.966 -7.159 -1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.105 -9.141 -3.614 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.136 -8.723 -3.584 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.317 -9.823 -5.327 1.00 0.00 H new ATOM 288 N LEU A 22 -0.253 -5.181 2.107 1.00 0.00 N ATOM 289 CA LEU A 22 -0.083 -4.213 3.178 1.00 0.00 C ATOM 290 C LEU A 22 0.310 -2.832 2.649 1.00 0.00 C ATOM 291 O LEU A 22 1.258 -2.700 1.870 1.00 0.00 O ATOM 292 CB LEU A 22 0.999 -4.723 4.133 1.00 0.00 C ATOM 293 CG LEU A 22 1.276 -3.844 5.352 1.00 0.00 C ATOM 294 CD1 LEU A 22 0.109 -3.905 6.319 1.00 0.00 C ATOM 295 CD2 LEU A 22 2.563 -4.271 6.039 1.00 0.00 C ATOM 0 H LEU A 22 0.500 -5.188 1.419 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.037 -4.104 3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.712 -5.715 4.481 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.927 -4.838 3.573 1.00 0.00 H new ATOM 0 HG LEU A 22 1.396 -2.814 5.017 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.319 -3.275 7.183 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.794 -3.551 5.822 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.038 -4.934 6.648 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.742 -3.633 6.904 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.475 -5.308 6.364 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.396 -4.179 5.342 1.00 0.00 H new ATOM 307 N CYS A 23 -0.405 -1.806 3.104 1.00 0.00 N ATOM 308 CA CYS A 23 -0.120 -0.429 2.712 1.00 0.00 C ATOM 309 C CYS A 23 1.197 0.007 3.341 1.00 0.00 C ATOM 310 O CYS A 23 1.377 -0.095 4.553 1.00 0.00 O ATOM 311 CB CYS A 23 -1.262 0.502 3.151 1.00 0.00 C ATOM 312 SG CYS A 23 -1.036 2.261 2.711 1.00 0.00 S ATOM 0 H CYS A 23 -1.190 -1.904 3.748 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.038 -0.371 1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.191 0.148 2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.378 0.425 4.232 1.00 0.00 H new ATOM 317 N SER A 24 2.123 0.465 2.516 1.00 0.00 N ATOM 318 CA SER A 24 3.425 0.887 2.999 1.00 0.00 C ATOM 319 C SER A 24 3.981 2.015 2.142 1.00 0.00 C ATOM 320 O SER A 24 3.758 2.055 0.936 1.00 0.00 O ATOM 321 CB SER A 24 4.388 -0.304 2.997 1.00 0.00 C ATOM 322 OG SER A 24 4.147 -1.144 1.884 1.00 0.00 O ATOM 0 H SER A 24 1.996 0.554 1.508 1.00 0.00 H new ATOM 0 HA SER A 24 3.315 1.258 4.018 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.417 0.055 2.971 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.272 -0.873 3.919 1.00 0.00 H new ATOM 0 HG SER A 24 4.365 -2.070 2.120 1.00 0.00 H new ATOM 328 N CYS A 25 4.698 2.928 2.778 1.00 0.00 N ATOM 329 CA CYS A 25 5.293 4.060 2.086 1.00 0.00 C ATOM 330 C CYS A 25 6.813 3.923 2.121 1.00 0.00 C ATOM 331 O CYS A 25 7.508 4.705 2.767 1.00 0.00 O ATOM 332 CB CYS A 25 4.853 5.371 2.746 1.00 0.00 C ATOM 333 SG CYS A 25 4.531 6.731 1.575 1.00 0.00 S ATOM 0 H CYS A 25 4.883 2.906 3.781 1.00 0.00 H new ATOM 0 HA CYS A 25 4.959 4.074 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.949 5.186 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.624 5.687 3.448 1.00 0.00 H new ATOM 338 N ILE A 26 7.313 2.894 1.448 1.00 0.00 N ATOM 339 CA ILE A 26 8.744 2.619 1.412 1.00 0.00 C ATOM 340 C ILE A 26 9.473 3.467 0.369 1.00 0.00 C ATOM 341 O ILE A 26 8.918 4.415 -0.181 1.00 0.00 O ATOM 342 CB ILE A 26 9.049 1.108 1.191 1.00 0.00 C ATOM 343 CG1 ILE A 26 8.322 0.526 -0.041 1.00 0.00 C ATOM 344 CG2 ILE A 26 8.693 0.319 2.441 1.00 0.00 C ATOM 345 CD1 ILE A 26 6.844 0.249 0.159 1.00 0.00 C ATOM 0 H ILE A 26 6.745 2.233 0.917 1.00 0.00 H new ATOM 0 HA ILE A 26 9.124 2.898 2.395 1.00 0.00 H new ATOM 0 HB ILE A 26 10.117 1.020 0.994 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.437 1.220 -0.873 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.815 -0.402 -0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.909 -0.737 2.279 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.282 0.685 3.282 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.632 0.443 2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.422 -0.157 -0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.715 -0.471 0.967 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.331 1.176 0.415 1.00 0.00 H new ATOM 357 N PHE A 27 10.735 3.136 0.133 1.00 0.00 N ATOM 358 CA PHE A 27 11.570 3.875 -0.811 1.00 0.00 C ATOM 359 C PHE A 27 11.351 3.416 -2.249 1.00 0.00 C ATOM 360 O PHE A 27 11.149 4.231 -3.145 1.00 0.00 O ATOM 361 CB PHE A 27 13.046 3.700 -0.459 1.00 0.00 C ATOM 362 CG PHE A 27 13.454 4.323 0.852 1.00 0.00 C ATOM 363 CD1 PHE A 27 12.916 3.882 2.053 1.00 0.00 C ATOM 364 CD2 PHE A 27 14.380 5.354 0.880 1.00 0.00 C ATOM 365 CE1 PHE A 27 13.294 4.456 3.250 1.00 0.00 C ATOM 366 CE2 PHE A 27 14.761 5.932 2.076 1.00 0.00 C ATOM 367 CZ PHE A 27 14.217 5.482 3.263 1.00 0.00 C ATOM 0 H PHE A 27 11.209 2.354 0.585 1.00 0.00 H new ATOM 0 HA PHE A 27 11.284 4.924 -0.736 1.00 0.00 H new ATOM 0 HB2 PHE A 27 13.275 2.635 -0.428 1.00 0.00 H new ATOM 0 HB3 PHE A 27 13.650 4.133 -1.256 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.193 3.080 2.051 1.00 0.00 H new ATOM 0 HD2 PHE A 27 14.809 5.710 -0.045 1.00 0.00 H new ATOM 0 HE1 PHE A 27 12.867 4.102 4.177 1.00 0.00 H new ATOM 0 HE2 PHE A 27 15.483 6.735 2.082 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.513 5.932 4.199 1.00 0.00 H new ATOM 377 N PHE A 28 11.422 2.102 -2.459 1.00 0.00 N ATOM 378 CA PHE A 28 11.258 1.517 -3.790 1.00 0.00 C ATOM 379 C PHE A 28 9.886 1.858 -4.362 1.00 0.00 C ATOM 380 O PHE A 28 9.724 2.039 -5.567 1.00 0.00 O ATOM 381 CB PHE A 28 11.446 -0.003 -3.715 1.00 0.00 C ATOM 382 CG PHE A 28 11.539 -0.680 -5.056 1.00 0.00 C ATOM 383 CD1 PHE A 28 12.258 -0.105 -6.092 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.911 -1.895 -5.276 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.346 -0.727 -7.323 1.00 0.00 C ATOM 386 CE2 PHE A 28 10.997 -2.523 -6.504 1.00 0.00 C ATOM 387 CZ PHE A 28 11.715 -1.938 -7.528 1.00 0.00 C ATOM 0 H PHE A 28 11.593 1.419 -1.721 1.00 0.00 H new ATOM 0 HA PHE A 28 12.014 1.935 -4.454 1.00 0.00 H new ATOM 0 HB2 PHE A 28 12.352 -0.218 -3.148 1.00 0.00 H new ATOM 0 HB3 PHE A 28 10.613 -0.434 -3.160 1.00 0.00 H new ATOM 0 HD1 PHE A 28 12.756 0.841 -5.935 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.348 -2.357 -4.479 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.907 -0.267 -8.123 1.00 0.00 H new ATOM 0 HE2 PHE A 28 10.503 -3.470 -6.663 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.783 -2.427 -8.488 1.00 0.00 H new ATOM 397 N TYR A 29 8.915 1.967 -3.475 1.00 0.00 N ATOM 398 CA TYR A 29 7.550 2.313 -3.846 1.00 0.00 C ATOM 399 C TYR A 29 6.967 3.229 -2.789 1.00 0.00 C ATOM 400 O TYR A 29 7.116 2.960 -1.601 1.00 0.00 O ATOM 401 CB TYR A 29 6.661 1.068 -3.967 1.00 0.00 C ATOM 402 CG TYR A 29 6.682 0.396 -5.324 1.00 0.00 C ATOM 403 CD1 TYR A 29 7.800 -0.294 -5.771 1.00 0.00 C ATOM 404 CD2 TYR A 29 5.565 0.438 -6.150 1.00 0.00 C ATOM 405 CE1 TYR A 29 7.808 -0.919 -7.003 1.00 0.00 C ATOM 406 CE2 TYR A 29 5.564 -0.187 -7.381 1.00 0.00 C ATOM 407 CZ TYR A 29 6.688 -0.863 -7.803 1.00 0.00 C ATOM 408 OH TYR A 29 6.690 -1.490 -9.026 1.00 0.00 O ATOM 0 H TYR A 29 9.048 1.818 -2.475 1.00 0.00 H new ATOM 0 HA TYR A 29 7.580 2.807 -4.817 1.00 0.00 H new ATOM 0 HB2 TYR A 29 6.972 0.343 -3.215 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.634 1.349 -3.733 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.679 -0.343 -5.145 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.683 0.969 -5.823 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.688 -1.449 -7.337 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.687 -0.146 -8.010 1.00 0.00 H new ATOM 0 HH TYR A 29 5.824 -1.356 -9.464 1.00 0.00 H new ATOM 418 N PRO A 30 6.295 4.315 -3.195 1.00 0.00 N ATOM 419 CA PRO A 30 5.690 5.259 -2.252 1.00 0.00 C ATOM 420 C PRO A 30 4.530 4.629 -1.484 1.00 0.00 C ATOM 421 O PRO A 30 4.415 3.407 -1.417 1.00 0.00 O ATOM 422 CB PRO A 30 5.191 6.394 -3.153 1.00 0.00 C ATOM 423 CG PRO A 30 5.015 5.769 -4.494 1.00 0.00 C ATOM 424 CD PRO A 30 6.067 4.700 -4.597 1.00 0.00 C ATOM 0 HA PRO A 30 6.394 5.590 -1.489 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.253 6.808 -2.784 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.909 7.214 -3.190 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.016 5.344 -4.598 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.131 6.508 -5.287 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.726 3.856 -5.196 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.977 5.075 -5.065 1.00 0.00 H new ATOM 432 N CYS A 31 3.671 5.462 -0.911 1.00 0.00 N ATOM 433 CA CYS A 31 2.522 4.978 -0.152 1.00 0.00 C ATOM 434 C CYS A 31 1.631 4.115 -1.042 1.00 0.00 C ATOM 435 O CYS A 31 0.838 4.631 -1.831 1.00 0.00 O ATOM 436 CB CYS A 31 1.722 6.153 0.420 1.00 0.00 C ATOM 437 SG CYS A 31 2.537 7.081 1.774 1.00 0.00 S ATOM 0 H CYS A 31 3.747 6.478 -0.957 1.00 0.00 H new ATOM 0 HA CYS A 31 2.884 4.372 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.501 6.847 -0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.767 5.775 0.786 1.00 0.00 H new ATOM 442 N SER A 32 1.790 2.804 -0.933 1.00 0.00 N ATOM 443 CA SER A 32 1.030 1.873 -1.746 1.00 0.00 C ATOM 444 C SER A 32 0.915 0.507 -1.079 1.00 0.00 C ATOM 445 O SER A 32 1.857 0.038 -0.441 1.00 0.00 O ATOM 446 CB SER A 32 1.714 1.706 -3.112 1.00 0.00 C ATOM 447 OG SER A 32 3.119 1.560 -2.964 1.00 0.00 O ATOM 0 H SER A 32 2.442 2.362 -0.285 1.00 0.00 H new ATOM 0 HA SER A 32 0.027 2.281 -1.868 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.306 0.834 -3.623 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.499 2.572 -3.739 1.00 0.00 H new ATOM 0 HG SER A 32 3.485 2.351 -2.516 1.00 0.00 H new ATOM 453 N CYS A 33 -0.230 -0.142 -1.260 1.00 0.00 N ATOM 454 CA CYS A 33 -0.434 -1.466 -0.729 1.00 0.00 C ATOM 455 C CYS A 33 0.443 -2.394 -1.528 1.00 0.00 C ATOM 456 O CYS A 33 0.203 -2.614 -2.719 1.00 0.00 O ATOM 457 CB CYS A 33 -1.892 -1.918 -0.838 1.00 0.00 C ATOM 458 SG CYS A 33 -3.102 -0.721 -0.192 1.00 0.00 S ATOM 0 H CYS A 33 -1.027 0.236 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.184 -1.474 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.120 -2.118 -1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.009 -2.859 -0.301 1.00 0.00 H new ATOM 463 N ARG A 34 1.470 -2.892 -0.879 1.00 0.00 N ATOM 464 CA ARG A 34 2.428 -3.778 -1.496 1.00 0.00 C ATOM 465 C ARG A 34 2.117 -5.204 -1.068 1.00 0.00 C ATOM 466 O ARG A 34 1.340 -5.402 -0.134 1.00 0.00 O ATOM 467 CB ARG A 34 3.840 -3.390 -1.048 1.00 0.00 C ATOM 468 CG ARG A 34 4.151 -1.907 -1.125 1.00 0.00 C ATOM 469 CD ARG A 34 4.071 -1.341 -2.539 1.00 0.00 C ATOM 470 NE ARG A 34 4.737 -2.172 -3.553 1.00 0.00 N ATOM 471 CZ ARG A 34 6.004 -2.623 -3.483 1.00 0.00 C ATOM 472 NH1 ARG A 34 6.778 -2.332 -2.439 1.00 0.00 N ATOM 473 NH2 ARG A 34 6.498 -3.359 -4.475 1.00 0.00 N ATOM 0 H ARG A 34 1.665 -2.691 0.102 1.00 0.00 H new ATOM 0 HA ARG A 34 2.370 -3.702 -2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.984 -3.723 -0.020 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.561 -3.930 -1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.455 -1.364 -0.485 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.151 -1.733 -0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.023 -1.221 -2.813 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.518 -0.347 -2.548 1.00 0.00 H new ATOM 0 HE ARG A 34 4.194 -2.428 -4.378 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.413 -1.760 -1.677 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.736 -2.681 -2.401 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.918 -3.580 -5.284 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.457 -3.703 -4.426 1.00 0.00 H new ATOM 487 N PRO A 35 2.709 -6.216 -1.719 1.00 0.00 N ATOM 488 CA PRO A 35 2.471 -7.614 -1.353 1.00 0.00 C ATOM 489 C PRO A 35 2.880 -7.885 0.090 1.00 0.00 C ATOM 490 O PRO A 35 3.568 -7.074 0.711 1.00 0.00 O ATOM 491 CB PRO A 35 3.347 -8.410 -2.327 1.00 0.00 C ATOM 492 CG PRO A 35 4.342 -7.431 -2.850 1.00 0.00 C ATOM 493 CD PRO A 35 3.658 -6.096 -2.837 1.00 0.00 C ATOM 0 HA PRO A 35 1.417 -7.885 -1.418 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.840 -9.241 -1.823 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.751 -8.835 -3.135 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.238 -7.416 -2.229 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.658 -7.697 -3.859 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.366 -5.282 -2.679 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.147 -5.896 -3.779 1.00 0.00 H new ATOM 501 N LYS A 36 2.462 -9.017 0.628 1.00 0.00 N ATOM 502 CA LYS A 36 2.797 -9.362 2.000 1.00 0.00 C ATOM 503 C LYS A 36 4.229 -9.874 2.058 1.00 0.00 C ATOM 504 O LYS A 36 4.486 -11.073 2.151 1.00 0.00 O ATOM 505 CB LYS A 36 1.810 -10.395 2.544 1.00 0.00 C ATOM 506 CG LYS A 36 1.887 -10.589 4.051 1.00 0.00 C ATOM 507 CD LYS A 36 1.656 -9.281 4.792 1.00 0.00 C ATOM 508 CE LYS A 36 1.529 -9.500 6.289 1.00 0.00 C ATOM 509 NZ LYS A 36 0.334 -10.321 6.627 1.00 0.00 N ATOM 0 H LYS A 36 1.894 -9.710 0.140 1.00 0.00 H new ATOM 0 HA LYS A 36 2.723 -8.475 2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.798 -10.091 2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.994 -11.351 2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.143 -11.322 4.363 1.00 0.00 H new ATOM 0 HG3 LYS A 36 2.864 -10.992 4.318 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.482 -8.599 4.593 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.751 -8.804 4.416 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.427 -9.993 6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.462 -8.536 6.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.093 -10.187 7.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.469 -10.026 6.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.542 -11.325 6.452 1.00 0.00 H new ATOM 523 N GLY A 37 5.143 -8.927 1.953 1.00 0.00 N ATOM 524 CA GLY A 37 6.561 -9.213 1.941 1.00 0.00 C ATOM 525 C GLY A 37 7.250 -8.312 0.943 1.00 0.00 C ATOM 526 O GLY A 37 8.028 -8.765 0.104 1.00 0.00 O ATOM 0 H GLY A 37 4.919 -7.935 1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.982 -9.061 2.935 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.730 -10.258 1.680 1.00 0.00 H new ATOM 530 N TRP A 38 6.917 -7.030 1.029 1.00 0.00 N ATOM 531 CA TRP A 38 7.457 -6.011 0.137 1.00 0.00 C ATOM 532 C TRP A 38 8.878 -5.615 0.515 1.00 0.00 C ATOM 533 O TRP A 38 9.392 -6.133 1.528 1.00 0.00 O ATOM 534 CB TRP A 38 6.542 -4.780 0.144 1.00 0.00 C ATOM 535 CG TRP A 38 6.014 -4.408 1.506 1.00 0.00 C ATOM 536 CD1 TRP A 38 4.733 -4.553 1.947 1.00 0.00 C ATOM 537 CD2 TRP A 38 6.738 -3.809 2.585 1.00 0.00 C ATOM 538 NE1 TRP A 38 4.621 -4.110 3.241 1.00 0.00 N ATOM 539 CE2 TRP A 38 5.840 -3.645 3.655 1.00 0.00 C ATOM 540 CE3 TRP A 38 8.060 -3.408 2.752 1.00 0.00 C ATOM 541 CZ2 TRP A 38 6.226 -3.095 4.875 1.00 0.00 C ATOM 542 CZ3 TRP A 38 8.446 -2.860 3.960 1.00 0.00 C ATOM 543 CH2 TRP A 38 7.531 -2.708 5.009 1.00 0.00 C ATOM 544 OXT TRP A 38 9.458 -4.768 -0.205 1.00 0.00 O ATOM 0 H TRP A 38 6.263 -6.666 1.722 1.00 0.00 H new ATOM 0 HA TRP A 38 7.496 -6.433 -0.867 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.091 -3.931 -0.264 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.699 -4.965 -0.522 1.00 0.00 H new ATOM 0 HD1 TRP A 38 3.921 -4.959 1.362 1.00 0.00 H new ATOM 0 HE1 TRP A 38 3.769 -4.125 3.802 1.00 0.00 H new ATOM 0 HE3 TRP A 38 8.773 -3.523 1.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 5.521 -2.978 5.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 9.470 -2.544 4.097 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.862 -2.277 5.942 1.00 0.00 H new