USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 272 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 SER N :NH3+ 151:sc= 0.115 (180deg=0.00363) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0751 USER MOD Single : A 9 SER OG : rot 126:sc= -3.61! USER MOD Single : A 12 SER OG : rot 180:sc= -0.195 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.869 K(o=-0.87,f=-2.3!) USER MOD Single : A 17 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00562) USER MOD Single : A 21 ASN : amide:sc= -0.0338 X(o=-0.034,f=0.044) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= -0.104 (180deg=-0.575) USER MOD Single : A 32 LYS NZ :NH3+ 149:sc= -0.463 (180deg=-1.52!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.014 0.482 -1.042 1.00 73.34 N ATOM 2 CA SER A 1 3.246 0.902 -1.698 1.00 52.21 C ATOM 3 C SER A 1 4.363 -0.109 -1.455 1.00 54.41 C ATOM 4 O SER A 1 5.440 0.245 -0.975 1.00 60.45 O ATOM 5 CB SER A 1 3.672 2.281 -1.195 1.00 5.11 C ATOM 6 OG SER A 1 2.567 3.166 -1.134 1.00 61.53 O ATOM 0 H1 SER A 1 1.453 1.320 -0.787 1.00 73.34 H new ATOM 0 H2 SER A 1 1.464 -0.119 -1.688 1.00 73.34 H new ATOM 0 H3 SER A 1 2.244 -0.055 -0.182 1.00 73.34 H new ATOM 0 HA SER A 1 3.057 0.957 -2.770 1.00 52.21 H new ATOM 0 HB2 SER A 1 4.122 2.188 -0.207 1.00 5.11 H new ATOM 0 HB3 SER A 1 4.435 2.692 -1.855 1.00 5.11 H new ATOM 0 HG SER A 1 2.866 4.040 -0.808 1.00 61.53 H new ATOM 12 N GLU A 2 4.097 -1.367 -1.789 1.00 5.44 N ATOM 13 CA GLU A 2 5.078 -2.430 -1.605 1.00 60.51 C ATOM 14 C GLU A 2 5.969 -2.567 -2.837 1.00 23.13 C ATOM 15 O GLU A 2 5.499 -2.922 -3.919 1.00 74.25 O ATOM 16 CB GLU A 2 4.377 -3.760 -1.319 1.00 44.31 C ATOM 17 CG GLU A 2 5.332 -4.887 -0.963 1.00 5.01 C ATOM 18 CD GLU A 2 4.679 -5.957 -0.110 1.00 73.52 C ATOM 19 OE1 GLU A 2 4.846 -5.915 1.126 1.00 62.05 O ATOM 20 OE2 GLU A 2 3.999 -6.837 -0.680 1.00 23.02 O1- ATOM 0 H GLU A 2 3.211 -1.675 -2.188 1.00 5.44 H new ATOM 0 HA GLU A 2 5.703 -2.167 -0.752 1.00 60.51 H new ATOM 0 HB2 GLU A 2 3.672 -3.620 -0.500 1.00 44.31 H new ATOM 0 HB3 GLU A 2 3.796 -4.050 -2.194 1.00 44.31 H new ATOM 0 HG2 GLU A 2 5.712 -5.339 -1.879 1.00 5.01 H new ATOM 0 HG3 GLU A 2 6.190 -4.477 -0.431 1.00 5.01 H new ATOM 27 N ASP A 3 7.254 -2.282 -2.665 1.00 4.40 N ATOM 28 CA ASP A 3 8.212 -2.374 -3.762 1.00 2.32 C ATOM 29 C ASP A 3 9.387 -3.269 -3.383 1.00 3.43 C ATOM 30 O ASP A 3 10.405 -2.795 -2.878 1.00 43.34 O ATOM 31 CB ASP A 3 8.717 -0.982 -4.144 1.00 55.11 C ATOM 32 CG ASP A 3 7.589 0.016 -4.318 1.00 53.10 C ATOM 33 OD1 ASP A 3 7.697 1.135 -3.775 1.00 43.33 O ATOM 34 OD2 ASP A 3 6.597 -0.322 -4.997 1.00 15.40 O1- ATOM 0 H ASP A 3 7.658 -1.985 -1.777 1.00 4.40 H new ATOM 0 HA ASP A 3 7.704 -2.816 -4.620 1.00 2.32 H new ATOM 0 HB2 ASP A 3 9.400 -0.623 -3.374 1.00 55.11 H new ATOM 0 HB3 ASP A 3 9.287 -1.047 -5.071 1.00 55.11 H new ATOM 39 N CYS A 4 9.239 -4.567 -3.631 1.00 15.03 N ATOM 40 CA CYS A 4 10.287 -5.530 -3.315 1.00 24.40 C ATOM 41 C CYS A 4 11.154 -5.812 -4.540 1.00 61.04 C ATOM 42 O CYS A 4 10.783 -5.477 -5.666 1.00 31.30 O ATOM 43 CB CYS A 4 9.673 -6.833 -2.801 1.00 23.53 C ATOM 44 SG CYS A 4 8.771 -7.781 -4.068 1.00 51.24 S ATOM 0 H CYS A 4 8.403 -4.975 -4.050 1.00 15.03 H new ATOM 0 HA CYS A 4 10.917 -5.101 -2.536 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.466 -7.458 -2.391 1.00 23.53 H new ATOM 0 HB3 CYS A 4 8.992 -6.603 -1.982 1.00 23.53 H new ATOM 49 N LEU A 5 12.308 -6.429 -4.312 1.00 5.44 N ATOM 50 CA LEU A 5 13.228 -6.757 -5.396 1.00 45.40 C ATOM 51 C LEU A 5 12.972 -8.166 -5.918 1.00 74.35 C ATOM 52 O LEU A 5 12.384 -8.999 -5.230 1.00 34.53 O ATOM 53 CB LEU A 5 14.675 -6.631 -4.917 1.00 64.42 C ATOM 54 CG LEU A 5 15.235 -5.211 -4.837 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.590 -5.210 -4.146 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.343 -4.601 -6.227 1.00 34.22 C ATOM 0 H LEU A 5 12.629 -6.712 -3.386 1.00 5.44 H new ATOM 0 HA LEU A 5 13.059 -6.053 -6.211 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.750 -7.086 -3.929 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.310 -7.213 -5.585 1.00 64.42 H new ATOM 0 HG LEU A 5 14.549 -4.603 -4.248 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.973 -4.191 -4.098 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.484 -5.605 -3.136 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.286 -5.833 -4.708 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.743 -3.590 -6.151 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.008 -5.209 -6.841 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.355 -4.566 -6.687 1.00 34.22 H new ATOM 68 N GLY A 6 13.420 -8.428 -7.143 1.00 43.11 N ATOM 69 CA GLY A 6 13.233 -9.739 -7.736 1.00 71.22 C ATOM 70 C GLY A 6 14.438 -10.640 -7.547 1.00 54.34 C ATOM 71 O GLY A 6 15.385 -10.281 -6.848 1.00 31.32 O ATOM 0 H GLY A 6 13.909 -7.756 -7.734 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.357 -10.213 -7.294 1.00 71.22 H new ATOM 0 HA3 GLY A 6 13.031 -9.627 -8.801 1.00 71.22 H new ATOM 75 N ALA A 7 14.402 -11.813 -8.169 1.00 64.43 N ATOM 76 CA ALA A 7 15.498 -12.767 -8.064 1.00 33.11 C ATOM 77 C ALA A 7 16.742 -12.254 -8.782 1.00 0.15 C ATOM 78 O ALA A 7 16.649 -11.638 -9.844 1.00 31.34 O ATOM 79 CB ALA A 7 15.080 -14.117 -8.630 1.00 5.04 C ATOM 0 H ALA A 7 13.625 -12.126 -8.751 1.00 64.43 H new ATOM 0 HA ALA A 7 15.742 -12.888 -7.008 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.909 -14.820 -8.545 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.224 -14.496 -8.072 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.807 -14.003 -9.679 1.00 5.04 H new ATOM 85 N PHE A 8 17.907 -12.512 -8.195 1.00 61.13 N ATOM 86 CA PHE A 8 19.169 -12.074 -8.779 1.00 53.23 C ATOM 87 C PHE A 8 19.226 -10.553 -8.874 1.00 53.41 C ATOM 88 O PHE A 8 19.930 -9.998 -9.718 1.00 72.43 O ATOM 89 CB PHE A 8 19.355 -12.691 -10.167 1.00 12.21 C ATOM 90 CG PHE A 8 19.093 -14.169 -10.207 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.286 -14.717 -11.191 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.654 -15.011 -9.259 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.042 -16.076 -11.229 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.414 -16.372 -9.294 1.00 52.11 C ATOM 95 CZ PHE A 8 18.606 -16.905 -10.280 1.00 0.23 C ATOM 0 H PHE A 8 18.003 -13.022 -7.317 1.00 61.13 H new ATOM 0 HA PHE A 8 19.977 -12.410 -8.129 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.687 -12.193 -10.870 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.373 -12.501 -10.506 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.843 -14.074 -11.937 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.285 -14.599 -8.485 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.410 -16.490 -12.001 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.858 -17.018 -8.551 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.416 -17.968 -10.308 1.00 0.23 H new ATOM 105 N SER A 9 18.479 -9.882 -8.002 1.00 22.20 N ATOM 106 CA SER A 9 18.440 -8.425 -7.989 1.00 51.31 C ATOM 107 C SER A 9 19.489 -7.861 -7.034 1.00 74.03 C ATOM 108 O SER A 9 19.857 -8.504 -6.051 1.00 32.23 O ATOM 109 CB SER A 9 17.049 -7.934 -7.583 1.00 64.22 C ATOM 110 OG SER A 9 16.905 -6.547 -7.830 1.00 3.42 O ATOM 0 H SER A 9 17.892 -10.325 -7.295 1.00 22.20 H new ATOM 0 HA SER A 9 18.663 -8.072 -8.996 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.289 -8.486 -8.137 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.883 -8.137 -6.525 1.00 64.22 H new ATOM 0 HG SER A 9 16.112 -6.394 -8.385 1.00 3.42 H new ATOM 116 N ARG A 10 19.965 -6.658 -7.334 1.00 21.50 N ATOM 117 CA ARG A 10 20.972 -6.007 -6.503 1.00 1.45 C ATOM 118 C ARG A 10 20.458 -5.809 -5.081 1.00 4.24 C ATOM 119 O ARG A 10 19.413 -5.193 -4.866 1.00 51.14 O ATOM 120 CB ARG A 10 21.368 -4.659 -7.108 1.00 63.24 C ATOM 121 CG ARG A 10 22.682 -4.114 -6.573 1.00 34.44 C ATOM 122 CD ARG A 10 23.167 -2.928 -7.391 1.00 13.15 C ATOM 123 NE ARG A 10 24.609 -2.729 -7.266 1.00 71.02 N ATOM 124 CZ ARG A 10 25.196 -2.289 -6.158 1.00 12.44 C ATOM 125 NH1 ARG A 10 24.470 -2.005 -5.086 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 26.514 -2.134 -6.121 1.00 4.11 N ATOM 0 H ARG A 10 19.671 -6.114 -8.145 1.00 21.50 H new ATOM 0 HA ARG A 10 21.850 -6.652 -6.466 1.00 1.45 H new ATOM 0 HB2 ARG A 10 21.442 -4.764 -8.190 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.577 -3.935 -6.911 1.00 63.24 H new ATOM 0 HG2 ARG A 10 22.556 -3.813 -5.533 1.00 34.44 H new ATOM 0 HG3 ARG A 10 23.436 -4.901 -6.588 1.00 34.44 H new ATOM 0 HD2 ARG A 10 22.912 -3.082 -8.439 1.00 13.15 H new ATOM 0 HD3 ARG A 10 22.647 -2.027 -7.066 1.00 13.15 H new ATOM 0 HE ARG A 10 25.197 -2.939 -8.073 1.00 71.02 H new ATOM 0 HH11 ARG A 10 23.457 -2.124 -5.110 1.00 64.32 H new ATOM 0 HH12 ARG A 10 24.924 -1.668 -4.237 1.00 64.32 H new ATOM 0 HH21 ARG A 10 27.077 -2.353 -6.943 1.00 4.11 H new ATOM 0 HH22 ARG A 10 26.964 -1.796 -5.270 1.00 4.11 H new ATOM 140 N CYS A 11 21.199 -6.334 -4.110 1.00 2.53 N ATOM 141 CA CYS A 11 20.819 -6.216 -2.708 1.00 12.20 C ATOM 142 C CYS A 11 22.006 -6.515 -1.796 1.00 32.42 C ATOM 143 O CYS A 11 22.937 -7.220 -2.182 1.00 2.01 O ATOM 144 CB CYS A 11 19.665 -7.168 -2.389 1.00 35.01 C ATOM 145 SG CYS A 11 20.145 -8.925 -2.328 1.00 42.22 S ATOM 0 H CYS A 11 22.067 -6.846 -4.270 1.00 2.53 H new ATOM 0 HA CYS A 11 20.495 -5.191 -2.530 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.231 -6.887 -1.429 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.885 -7.041 -3.140 1.00 35.01 H new ATOM 150 N SER A 12 21.965 -5.971 -0.584 1.00 44.13 N ATOM 151 CA SER A 12 23.037 -6.175 0.382 1.00 23.44 C ATOM 152 C SER A 12 22.580 -7.086 1.518 1.00 50.32 C ATOM 153 O SER A 12 21.386 -7.259 1.766 1.00 64.41 O ATOM 154 CB SER A 12 23.506 -4.833 0.947 1.00 4.52 C ATOM 155 OG SER A 12 23.653 -4.896 2.355 1.00 71.50 O ATOM 0 H SER A 12 21.200 -5.385 -0.248 1.00 44.13 H new ATOM 0 HA SER A 12 23.869 -6.655 -0.133 1.00 23.44 H new ATOM 0 HB2 SER A 12 24.456 -4.555 0.491 1.00 4.52 H new ATOM 0 HB3 SER A 12 22.788 -4.055 0.688 1.00 4.52 H new ATOM 0 HG SER A 12 23.955 -4.027 2.692 1.00 71.50 H new ATOM 161 N PRO A 13 23.551 -7.683 2.225 1.00 32.44 N ATOM 162 CA PRO A 13 23.274 -8.584 3.346 1.00 4.52 C ATOM 163 C PRO A 13 22.709 -7.849 4.557 1.00 24.03 C ATOM 164 O PRO A 13 21.907 -8.397 5.312 1.00 34.20 O ATOM 165 CB PRO A 13 24.647 -9.178 3.673 1.00 1.50 C ATOM 166 CG PRO A 13 25.623 -8.159 3.192 1.00 21.34 C ATOM 167 CD PRO A 13 24.995 -7.521 1.984 1.00 13.32 C ATOM 0 HA PRO A 13 22.521 -9.330 3.091 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.756 -9.358 4.743 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.794 -10.135 3.172 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.825 -7.417 3.965 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.577 -8.622 2.938 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.272 -6.471 1.894 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.306 -8.013 1.062 1.00 13.32 H new ATOM 175 N LYS A 14 23.135 -6.603 4.737 1.00 41.42 N ATOM 176 CA LYS A 14 22.671 -5.790 5.855 1.00 5.21 C ATOM 177 C LYS A 14 21.358 -5.092 5.513 1.00 64.44 C ATOM 178 O LYS A 14 20.479 -4.953 6.362 1.00 61.31 O ATOM 179 CB LYS A 14 23.731 -4.751 6.230 1.00 12.11 C ATOM 180 CG LYS A 14 23.682 -4.333 7.690 1.00 71.10 C ATOM 181 CD LYS A 14 24.006 -5.495 8.613 1.00 64.24 C ATOM 182 CE LYS A 14 24.504 -5.009 9.967 1.00 1.43 C ATOM 183 NZ LYS A 14 24.865 -6.142 10.863 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.801 -6.134 4.123 1.00 41.42 H new ATOM 0 HA LYS A 14 22.500 -6.450 6.706 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.719 -5.156 6.009 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.601 -3.869 5.603 1.00 12.11 H new ATOM 0 HG2 LYS A 14 24.390 -3.522 7.861 1.00 71.10 H new ATOM 0 HG3 LYS A 14 22.691 -3.945 7.925 1.00 71.10 H new ATOM 0 HD2 LYS A 14 23.117 -6.111 8.751 1.00 64.24 H new ATOM 0 HD3 LYS A 14 24.764 -6.128 8.151 1.00 64.24 H new ATOM 0 HE2 LYS A 14 25.373 -4.367 9.825 1.00 1.43 H new ATOM 0 HE3 LYS A 14 23.733 -4.402 10.441 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 25.199 -5.770 11.775 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 24.029 -6.741 11.019 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 25.619 -6.707 10.422 1.00 63.32 H new ATOM 197 N ASN A 15 21.234 -4.655 4.264 1.00 2.35 N ATOM 198 CA ASN A 15 20.028 -3.972 3.810 1.00 32.43 C ATOM 199 C ASN A 15 19.249 -4.840 2.825 1.00 2.33 C ATOM 200 O ASN A 15 18.693 -4.340 1.847 1.00 70.43 O ATOM 201 CB ASN A 15 20.388 -2.637 3.155 1.00 44.44 C ATOM 202 CG ASN A 15 19.175 -1.752 2.941 1.00 61.40 C ATOM 203 OD1 ASN A 15 18.786 -1.479 1.805 1.00 20.01 O ATOM 204 ND2 ASN A 15 18.571 -1.301 4.034 1.00 61.41 N ATOM 0 H ASN A 15 21.953 -4.762 3.549 1.00 2.35 H new ATOM 0 HA ASN A 15 19.398 -3.784 4.680 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.111 -2.113 3.779 1.00 44.44 H new ATOM 0 HB3 ASN A 15 20.871 -2.825 2.196 1.00 44.44 H new ATOM 0 HD21 ASN A 15 17.749 -0.702 3.952 1.00 61.41 H new ATOM 0 HD22 ASN A 15 18.929 -1.553 4.955 1.00 61.41 H new ATOM 211 N ASP A 16 19.215 -6.140 3.091 1.00 23.54 N ATOM 212 CA ASP A 16 18.503 -7.078 2.230 1.00 0.22 C ATOM 213 C ASP A 16 17.030 -6.699 2.114 1.00 55.13 C ATOM 214 O ASP A 16 16.257 -6.870 3.056 1.00 12.30 O ATOM 215 CB ASP A 16 18.634 -8.503 2.772 1.00 1.04 C ATOM 216 CG ASP A 16 17.532 -9.416 2.274 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.060 -10.260 3.062 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.142 -9.287 1.094 1.00 74.24 O1- ATOM 0 H ASP A 16 19.672 -6.569 3.896 1.00 23.54 H new ATOM 0 HA ASP A 16 18.951 -7.033 1.237 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.601 -8.912 2.479 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.616 -8.477 3.862 1.00 1.04 H new ATOM 223 N LYS A 17 16.647 -6.183 0.951 1.00 65.31 N ATOM 224 CA LYS A 17 15.267 -5.779 0.709 1.00 64.42 C ATOM 225 C LYS A 17 14.698 -6.490 -0.514 1.00 34.21 C ATOM 226 O LYS A 17 14.452 -5.869 -1.548 1.00 64.44 O ATOM 227 CB LYS A 17 15.185 -4.262 0.515 1.00 0.12 C ATOM 228 CG LYS A 17 15.417 -3.472 1.790 1.00 64.12 C ATOM 229 CD LYS A 17 15.585 -1.989 1.505 1.00 20.23 C ATOM 230 CE LYS A 17 15.375 -1.153 2.758 1.00 73.15 C ATOM 231 NZ LYS A 17 13.931 -0.992 3.081 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.274 -6.035 0.160 1.00 65.31 H new ATOM 0 HA LYS A 17 14.674 -6.061 1.579 1.00 64.42 H new ATOM 0 HB2 LYS A 17 15.922 -3.959 -0.229 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.204 -4.008 0.114 1.00 0.12 H new ATOM 0 HG2 LYS A 17 14.577 -3.620 2.469 1.00 64.12 H new ATOM 0 HG3 LYS A 17 16.306 -3.849 2.296 1.00 64.12 H new ATOM 0 HD2 LYS A 17 16.583 -1.805 1.107 1.00 20.23 H new ATOM 0 HD3 LYS A 17 14.874 -1.682 0.738 1.00 20.23 H new ATOM 0 HE2 LYS A 17 15.885 -1.624 3.598 1.00 73.15 H new ATOM 0 HE3 LYS A 17 15.828 -0.171 2.620 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 13.828 -0.374 3.911 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 13.439 -0.566 2.270 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 13.516 -1.923 3.288 1.00 54.54 H new ATOM 245 N CYS A 18 14.490 -7.797 -0.388 1.00 52.13 N ATOM 246 CA CYS A 18 13.949 -8.594 -1.483 1.00 72.21 C ATOM 247 C CYS A 18 12.636 -9.257 -1.075 1.00 34.33 C ATOM 248 O CYS A 18 12.357 -9.429 0.112 1.00 62.51 O ATOM 249 CB CYS A 18 14.958 -9.659 -1.914 1.00 73.01 C ATOM 250 SG CYS A 18 16.553 -8.985 -2.483 1.00 71.41 S ATOM 0 H CYS A 18 14.688 -8.326 0.461 1.00 52.13 H new ATOM 0 HA CYS A 18 13.754 -7.927 -2.323 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.138 -10.333 -1.077 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.521 -10.255 -2.715 1.00 73.01 H new ATOM 255 N CYS A 19 11.834 -9.627 -2.067 1.00 63.21 N ATOM 256 CA CYS A 19 10.550 -10.271 -1.814 1.00 44.14 C ATOM 257 C CYS A 19 10.701 -11.403 -0.802 1.00 14.12 C ATOM 258 O CYS A 19 11.801 -11.880 -0.525 1.00 31.31 O ATOM 259 CB CYS A 19 9.961 -10.812 -3.118 1.00 3.51 C ATOM 260 SG CYS A 19 8.676 -9.750 -3.850 1.00 44.04 S ATOM 0 H CYS A 19 12.050 -9.492 -3.055 1.00 63.21 H new ATOM 0 HA CYS A 19 9.872 -9.525 -1.400 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.766 -10.941 -3.842 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.538 -11.799 -2.931 1.00 3.51 H new ATOM 265 N PRO A 20 9.568 -11.845 -0.237 1.00 65.15 N ATOM 266 CA PRO A 20 9.546 -12.927 0.752 1.00 40.34 C ATOM 267 C PRO A 20 9.883 -14.282 0.137 1.00 73.01 C ATOM 268 O PRO A 20 9.835 -14.450 -1.080 1.00 33.22 O ATOM 269 CB PRO A 20 8.102 -12.916 1.260 1.00 54.43 C ATOM 270 CG PRO A 20 7.313 -12.323 0.144 1.00 61.04 C ATOM 271 CD PRO A 20 8.220 -11.323 -0.520 1.00 23.22 C ATOM 0 HA PRO A 20 10.289 -12.777 1.535 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.758 -13.923 1.497 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.007 -12.324 2.170 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.997 -13.091 -0.561 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.409 -11.842 0.518 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.031 -11.258 -1.592 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.083 -10.322 -0.111 1.00 23.22 H new ATOM 279 N ASN A 21 10.224 -15.244 0.988 1.00 13.42 N ATOM 280 CA ASN A 21 10.569 -16.584 0.527 1.00 73.53 C ATOM 281 C ASN A 21 11.870 -16.567 -0.269 1.00 64.44 C ATOM 282 O ASN A 21 12.154 -17.489 -1.035 1.00 42.22 O ATOM 283 CB ASN A 21 9.440 -17.158 -0.330 1.00 30.11 C ATOM 284 CG ASN A 21 9.352 -18.669 -0.234 1.00 54.24 C ATOM 285 OD1 ASN A 21 10.146 -19.388 -0.841 1.00 33.30 O ATOM 286 ND2 ASN A 21 8.382 -19.158 0.530 1.00 51.34 N ATOM 0 H ASN A 21 10.269 -15.121 2.000 1.00 13.42 H new ATOM 0 HA ASN A 21 10.708 -17.218 1.403 1.00 73.53 H new ATOM 0 HB2 ASN A 21 8.492 -16.721 -0.017 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.595 -16.871 -1.370 1.00 30.11 H new ATOM 0 HD21 ASN A 21 8.273 -20.167 0.632 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.746 -18.525 1.015 1.00 51.34 H new ATOM 293 N TYR A 22 12.657 -15.514 -0.084 1.00 12.41 N ATOM 294 CA TYR A 22 13.927 -15.374 -0.786 1.00 11.44 C ATOM 295 C TYR A 22 15.083 -15.237 0.200 1.00 73.44 C ATOM 296 O TYR A 22 14.895 -15.329 1.413 1.00 50.23 O ATOM 297 CB TYR A 22 13.890 -14.161 -1.717 1.00 14.02 C ATOM 298 CG TYR A 22 13.089 -14.391 -2.979 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.810 -13.865 -3.119 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.610 -15.133 -4.031 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.074 -14.072 -4.270 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.882 -15.344 -5.186 1.00 52.44 C ATOM 303 CZ TYR A 22 11.615 -14.812 -5.300 1.00 22.05 C ATOM 304 OH TYR A 22 10.887 -15.021 -6.449 1.00 65.51 O ATOM 0 H TYR A 22 12.438 -14.743 0.547 1.00 12.41 H new ATOM 0 HA TYR A 22 14.084 -16.274 -1.380 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.468 -13.313 -1.178 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.910 -13.890 -1.988 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.384 -13.284 -2.314 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.602 -15.552 -3.945 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.081 -13.657 -4.362 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.303 -15.922 -5.995 1.00 52.44 H new ATOM 0 HH TYR A 22 11.413 -15.561 -7.076 1.00 65.51 H new ATOM 314 N LYS A 23 16.281 -15.017 -0.330 1.00 21.22 N ATOM 315 CA LYS A 23 17.470 -14.865 0.500 1.00 43.42 C ATOM 316 C LYS A 23 18.498 -13.967 -0.180 1.00 72.43 C ATOM 317 O LYS A 23 18.648 -13.993 -1.402 1.00 20.52 O ATOM 318 CB LYS A 23 18.089 -16.233 0.795 1.00 11.31 C ATOM 319 CG LYS A 23 19.029 -16.230 1.989 1.00 33.23 C ATOM 320 CD LYS A 23 19.887 -17.485 2.026 1.00 41.41 C ATOM 321 CE LYS A 23 20.982 -17.380 3.077 1.00 31.43 C ATOM 322 NZ LYS A 23 20.456 -17.612 4.450 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.454 -14.940 -1.332 1.00 21.22 H new ATOM 0 HA LYS A 23 17.170 -14.398 1.438 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.290 -16.953 0.974 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.634 -16.573 -0.085 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.671 -15.350 1.946 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.450 -16.157 2.909 1.00 33.23 H new ATOM 0 HD2 LYS A 23 19.259 -18.350 2.238 1.00 41.41 H new ATOM 0 HD3 LYS A 23 20.336 -17.649 1.046 1.00 41.41 H new ATOM 0 HE2 LYS A 23 21.765 -18.107 2.860 1.00 31.43 H new ATOM 0 HE3 LYS A 23 21.441 -16.393 3.026 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 21.232 -17.532 5.137 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 19.727 -16.903 4.667 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 20.041 -18.564 4.506 1.00 23.23 H new ATOM 336 N CYS A 24 19.205 -13.174 0.617 1.00 63.23 N ATOM 337 CA CYS A 24 20.220 -12.268 0.093 1.00 2.45 C ATOM 338 C CYS A 24 21.618 -12.724 0.500 1.00 24.42 C ATOM 339 O CYS A 24 22.107 -12.378 1.575 1.00 51.04 O ATOM 340 CB CYS A 24 19.970 -10.844 0.594 1.00 55.41 C ATOM 341 SG CYS A 24 20.758 -9.551 -0.419 1.00 21.31 S ATOM 0 H CYS A 24 19.094 -13.140 1.630 1.00 63.23 H new ATOM 0 HA CYS A 24 20.155 -12.280 -0.995 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.895 -10.664 0.623 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.335 -10.761 1.618 1.00 55.41 H new ATOM 346 N SER A 25 22.257 -13.502 -0.368 1.00 31.33 N ATOM 347 CA SER A 25 23.597 -14.010 -0.099 1.00 72.03 C ATOM 348 C SER A 25 24.649 -12.941 -0.380 1.00 5.10 C ATOM 349 O SER A 25 24.636 -12.304 -1.433 1.00 73.33 O ATOM 350 CB SER A 25 23.877 -15.250 -0.948 1.00 0.41 C ATOM 351 OG SER A 25 24.230 -16.356 -0.135 1.00 20.10 O ATOM 0 H SER A 25 21.868 -13.794 -1.264 1.00 31.33 H new ATOM 0 HA SER A 25 23.650 -14.281 0.955 1.00 72.03 H new ATOM 0 HB2 SER A 25 22.995 -15.496 -1.539 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.683 -15.039 -1.651 1.00 0.41 H new ATOM 0 HG SER A 25 24.402 -17.137 -0.702 1.00 20.10 H new ATOM 357 N SER A 26 25.558 -12.749 0.571 1.00 23.20 N ATOM 358 CA SER A 26 26.615 -11.754 0.429 1.00 12.01 C ATOM 359 C SER A 26 27.613 -12.172 -0.645 1.00 50.22 C ATOM 360 O SER A 26 28.300 -11.335 -1.232 1.00 13.35 O ATOM 361 CB SER A 26 27.337 -11.554 1.763 1.00 21.41 C ATOM 362 OG SER A 26 28.219 -12.631 2.032 1.00 74.42 O ATOM 0 H SER A 26 25.584 -13.269 1.448 1.00 23.20 H new ATOM 0 HA SER A 26 26.157 -10.812 0.127 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.896 -10.619 1.741 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.606 -11.469 2.567 1.00 21.41 H new ATOM 0 HG SER A 26 28.669 -12.479 2.889 1.00 74.42 H new ATOM 368 N LYS A 27 27.689 -13.474 -0.900 1.00 53.10 N ATOM 369 CA LYS A 27 28.601 -14.007 -1.905 1.00 72.13 C ATOM 370 C LYS A 27 28.420 -13.290 -3.238 1.00 61.11 C ATOM 371 O LYS A 27 29.347 -12.660 -3.746 1.00 23.34 O ATOM 372 CB LYS A 27 28.374 -15.509 -2.086 1.00 21.54 C ATOM 373 CG LYS A 27 29.092 -16.362 -1.055 1.00 55.42 C ATOM 374 CD LYS A 27 30.601 -16.273 -1.210 1.00 31.24 C ATOM 375 CE LYS A 27 31.300 -17.448 -0.545 1.00 22.55 C ATOM 376 NZ LYS A 27 30.950 -18.742 -1.193 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.129 -14.181 -0.423 1.00 53.10 H new ATOM 0 HA LYS A 27 29.621 -13.840 -1.558 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.305 -15.715 -2.034 1.00 21.54 H new ATOM 0 HB3 LYS A 27 28.707 -15.801 -3.082 1.00 21.54 H new ATOM 0 HG2 LYS A 27 28.809 -16.039 -0.053 1.00 55.42 H new ATOM 0 HG3 LYS A 27 28.776 -17.400 -1.156 1.00 55.42 H new ATOM 0 HD2 LYS A 27 30.858 -16.247 -2.269 1.00 31.24 H new ATOM 0 HD3 LYS A 27 30.958 -15.341 -0.773 1.00 31.24 H new ATOM 0 HE2 LYS A 27 32.379 -17.300 -0.589 1.00 22.55 H new ATOM 0 HE3 LYS A 27 31.026 -17.484 0.509 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 31.705 -19.435 -1.015 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 30.055 -19.096 -0.800 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 30.845 -18.600 -2.218 1.00 0.24 H new ATOM 390 N ASP A 28 27.220 -13.390 -3.801 1.00 21.34 N ATOM 391 CA ASP A 28 26.916 -12.748 -5.074 1.00 70.10 C ATOM 392 C ASP A 28 26.256 -11.391 -4.855 1.00 12.41 C ATOM 393 O ASP A 28 26.174 -10.573 -5.773 1.00 75.54 O ATOM 394 CB ASP A 28 26.004 -13.643 -5.915 1.00 63.45 C ATOM 395 CG ASP A 28 26.772 -14.445 -6.947 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.008 -15.649 -6.709 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.138 -13.870 -7.993 1.00 40.51 O1- ATOM 0 H ASP A 28 26.442 -13.910 -3.395 1.00 21.34 H new ATOM 0 HA ASP A 28 27.854 -12.593 -5.608 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.463 -14.325 -5.259 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.259 -13.027 -6.419 1.00 63.45 H new ATOM 402 N LEU A 29 25.785 -11.158 -3.635 1.00 23.51 N ATOM 403 CA LEU A 29 25.130 -9.899 -3.295 1.00 34.44 C ATOM 404 C LEU A 29 23.844 -9.721 -4.097 1.00 22.52 C ATOM 405 O LEU A 29 23.548 -8.627 -4.577 1.00 72.13 O ATOM 406 CB LEU A 29 26.074 -8.724 -3.556 1.00 24.32 C ATOM 407 CG LEU A 29 27.494 -8.871 -3.008 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.456 -7.975 -3.775 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.530 -8.546 -1.523 1.00 33.24 C ATOM 0 H LEU A 29 25.844 -11.824 -2.865 1.00 23.51 H new ATOM 0 HA LEU A 29 24.875 -9.924 -2.235 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.136 -8.565 -4.633 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.631 -7.825 -3.126 1.00 24.32 H new ATOM 0 HG LEU A 29 27.808 -9.906 -3.140 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.462 -8.092 -3.372 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.452 -8.255 -4.828 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.144 -6.936 -3.675 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.549 -8.656 -1.151 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.196 -7.520 -1.367 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.872 -9.228 -0.985 1.00 33.24 H new ATOM 421 N TRP A 30 23.086 -10.801 -4.236 1.00 11.11 N ATOM 422 CA TRP A 30 21.830 -10.763 -4.976 1.00 2.03 C ATOM 423 C TRP A 30 20.742 -11.542 -4.246 1.00 15.11 C ATOM 424 O TRP A 30 20.942 -11.997 -3.119 1.00 12.24 O ATOM 425 CB TRP A 30 22.026 -11.334 -6.382 1.00 73.34 C ATOM 426 CG TRP A 30 22.504 -12.755 -6.385 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.667 -13.567 -5.299 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.882 -13.530 -7.528 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.123 -14.800 -5.697 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.262 -14.803 -7.061 1.00 34.12 C ATOM 431 CE3 TRP A 30 22.934 -13.273 -8.900 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.689 -15.813 -7.918 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.358 -14.277 -9.750 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.730 -15.534 -9.256 1.00 3.11 C ATOM 0 H TRP A 30 23.318 -11.714 -3.846 1.00 11.11 H new ATOM 0 HA TRP A 30 21.515 -9.722 -5.053 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.083 -11.274 -6.925 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.744 -10.716 -6.921 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.467 -13.281 -4.277 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.325 -15.585 -5.079 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.648 -12.307 -9.290 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 23.978 -16.783 -7.540 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.403 -14.089 -10.813 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.056 -16.298 -9.946 1.00 3.11 H new ATOM 445 N CYS A 31 19.592 -11.692 -4.893 1.00 13.10 N ATOM 446 CA CYS A 31 18.471 -12.416 -4.304 1.00 53.23 C ATOM 447 C CYS A 31 18.396 -13.839 -4.850 1.00 60.33 C ATOM 448 O CYS A 31 18.604 -14.071 -6.041 1.00 73.22 O ATOM 449 CB CYS A 31 17.159 -11.681 -4.583 1.00 11.20 C ATOM 450 SG CYS A 31 17.225 -9.891 -4.254 1.00 42.54 S ATOM 0 H CYS A 31 19.411 -11.322 -5.826 1.00 13.10 H new ATOM 0 HA CYS A 31 18.629 -12.467 -3.227 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.882 -11.838 -5.625 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.371 -12.123 -3.973 1.00 11.20 H new ATOM 455 N LYS A 32 18.096 -14.790 -3.971 1.00 4.22 N ATOM 456 CA LYS A 32 17.990 -16.190 -4.364 1.00 23.14 C ATOM 457 C LYS A 32 16.742 -16.830 -3.763 1.00 33.41 C ATOM 458 O LYS A 32 16.300 -16.454 -2.678 1.00 61.31 O ATOM 459 CB LYS A 32 19.236 -16.960 -3.919 1.00 74.12 C ATOM 460 CG LYS A 32 20.520 -16.461 -4.558 1.00 1.31 C ATOM 461 CD LYS A 32 21.068 -17.461 -5.564 1.00 70.04 C ATOM 462 CE LYS A 32 21.787 -18.609 -4.872 1.00 65.31 C ATOM 463 NZ LYS A 32 20.865 -19.740 -4.571 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.922 -14.616 -2.981 1.00 4.22 H new ATOM 0 HA LYS A 32 17.912 -16.233 -5.450 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.328 -16.890 -2.835 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.106 -18.015 -4.160 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.334 -15.509 -5.055 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.265 -16.277 -3.784 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.252 -17.854 -6.170 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.755 -16.956 -6.243 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.601 -18.962 -5.505 1.00 65.31 H new ATOM 0 HE3 LYS A 32 22.237 -18.251 -3.946 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 21.392 -20.636 -4.606 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 20.459 -19.614 -3.622 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 20.099 -19.760 -5.275 1.00 5.14 H new ATOM 477 N TYR A 33 16.181 -17.800 -4.476 1.00 10.33 N ATOM 478 CA TYR A 33 14.984 -18.493 -4.015 1.00 32.45 C ATOM 479 C TYR A 33 15.340 -19.598 -3.026 1.00 51.00 C ATOM 480 O TYR A 33 16.209 -20.430 -3.291 1.00 43.42 O ATOM 481 CB TYR A 33 14.220 -19.082 -5.201 1.00 71.11 C ATOM 482 CG TYR A 33 14.956 -20.205 -5.898 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.867 -19.940 -6.912 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.740 -21.530 -5.541 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.542 -20.961 -7.552 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.411 -22.558 -6.174 1.00 14.11 C ATOM 487 CZ TYR A 33 16.311 -22.269 -7.180 1.00 34.23 C ATOM 488 OH TYR A 33 16.980 -23.290 -7.813 1.00 3.31 O ATOM 0 H TYR A 33 16.536 -18.124 -5.376 1.00 10.33 H new ATOM 0 HA TYR A 33 14.349 -17.767 -3.507 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.255 -19.452 -4.854 1.00 71.11 H new ATOM 0 HB3 TYR A 33 14.017 -18.290 -5.921 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.051 -18.917 -7.205 1.00 20.23 H new ATOM 0 HD2 TYR A 33 14.036 -21.760 -4.755 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.247 -20.737 -8.339 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.232 -23.583 -5.883 1.00 14.11 H new ATOM 0 HH TYR A 33 16.703 -24.149 -7.431 1.00 3.31 H new ATOM 498 N LYS A 34 14.663 -19.601 -1.882 1.00 1.23 N ATOM 499 CA LYS A 34 14.905 -20.603 -0.852 1.00 21.24 C ATOM 500 C LYS A 34 13.602 -21.271 -0.425 1.00 3.31 C ATOM 501 O LYS A 34 12.559 -20.622 -0.342 1.00 45.23 O ATOM 502 CB LYS A 34 15.583 -19.964 0.362 1.00 54.43 C ATOM 503 CG LYS A 34 17.100 -20.026 0.314 1.00 51.52 C ATOM 504 CD LYS A 34 17.622 -21.346 0.856 1.00 41.51 C ATOM 505 CE LYS A 34 19.065 -21.225 1.321 1.00 24.22 C ATOM 506 NZ LYS A 34 19.937 -20.624 0.274 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.942 -18.920 -1.646 1.00 1.23 H new ATOM 0 HA LYS A 34 15.564 -21.364 -1.270 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.272 -18.922 0.434 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.236 -20.464 1.266 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.438 -19.895 -0.714 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.517 -19.203 0.894 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.997 -21.672 1.687 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.550 -22.112 0.084 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.106 -20.614 2.222 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.445 -22.211 1.587 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.935 -20.743 0.543 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.764 -21.098 -0.636 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.722 -19.611 0.183 1.00 11.31 H new ATOM 520 N ILE A 35 13.668 -22.571 -0.157 1.00 55.20 N ATOM 521 CA ILE A 35 12.493 -23.325 0.263 1.00 44.43 C ATOM 522 C ILE A 35 12.770 -24.106 1.543 1.00 10.53 C ATOM 523 O ILE A 35 13.740 -24.860 1.626 1.00 22.20 O ATOM 524 CB ILE A 35 12.033 -24.305 -0.833 1.00 14.03 C ATOM 525 CG1 ILE A 35 13.224 -25.100 -1.371 1.00 44.52 C ATOM 526 CG2 ILE A 35 11.338 -23.552 -1.958 1.00 21.32 C ATOM 527 CD1 ILE A 35 12.902 -26.549 -1.661 1.00 0.21 C ATOM 0 H ILE A 35 14.523 -23.124 -0.223 1.00 55.20 H new ATOM 0 HA ILE A 35 11.701 -22.599 0.447 1.00 44.43 H new ATOM 0 HB ILE A 35 11.321 -25.006 -0.398 1.00 14.03 H new ATOM 0 HG12 ILE A 35 13.584 -24.626 -2.284 1.00 44.52 H new ATOM 0 HG13 ILE A 35 14.037 -25.055 -0.647 1.00 44.52 H new ATOM 0 HG21 ILE A 35 11.019 -24.257 -2.725 1.00 21.32 H new ATOM 0 HG22 ILE A 35 10.468 -23.028 -1.562 1.00 21.32 H new ATOM 0 HG23 ILE A 35 12.029 -22.830 -2.394 1.00 21.32 H new ATOM 0 HD11 ILE A 35 13.793 -27.051 -2.039 1.00 0.21 H new ATOM 0 HD12 ILE A 35 12.571 -27.038 -0.745 1.00 0.21 H new ATOM 0 HD13 ILE A 35 12.110 -26.603 -2.408 1.00 0.21 H new ATOM 539 N TRP A 36 11.911 -23.921 2.539 1.00 74.43 N ATOM 540 CA TRP A 36 12.062 -24.609 3.816 1.00 2.44 C ATOM 541 C TRP A 36 10.782 -25.350 4.190 1.00 23.01 C ATOM 542 O TRP A 36 10.825 -26.407 4.820 1.00 70.03 O ATOM 543 CB TRP A 36 12.429 -23.613 4.916 1.00 63.04 C ATOM 544 CG TRP A 36 11.474 -22.462 5.018 1.00 72.23 C ATOM 545 CD1 TRP A 36 11.587 -21.246 4.407 1.00 55.14 C ATOM 546 CD2 TRP A 36 10.262 -22.420 5.779 1.00 31.12 C ATOM 547 NE1 TRP A 36 10.518 -20.451 4.741 1.00 10.41 N ATOM 548 CE2 TRP A 36 9.690 -21.147 5.581 1.00 53.32 C ATOM 549 CE3 TRP A 36 9.602 -23.333 6.605 1.00 55.12 C ATOM 550 CZ2 TRP A 36 8.492 -20.768 6.181 1.00 14.12 C ATOM 551 CZ3 TRP A 36 8.413 -22.955 7.200 1.00 33.34 C ATOM 552 CH2 TRP A 36 7.868 -21.682 6.986 1.00 50.25 C ATOM 0 H TRP A 36 11.103 -23.301 2.487 1.00 74.43 H new ATOM 0 HA TRP A 36 12.866 -25.338 3.714 1.00 2.44 H new ATOM 0 HB2 TRP A 36 12.462 -24.135 5.872 1.00 63.04 H new ATOM 0 HB3 TRP A 36 13.432 -23.228 4.728 1.00 63.04 H new ATOM 0 HD1 TRP A 36 12.398 -20.953 3.757 1.00 55.14 H new ATOM 0 HE1 TRP A 36 10.365 -19.496 4.416 1.00 10.41 H new ATOM 0 HE3 TRP A 36 10.013 -24.317 6.776 1.00 55.12 H new ATOM 0 HZ2 TRP A 36 8.070 -19.787 6.017 1.00 14.12 H new ATOM 0 HZ3 TRP A 36 7.895 -23.653 7.841 1.00 33.34 H new ATOM 0 HH2 TRP A 36 6.937 -21.417 7.466 1.00 50.25 H new TER 563 TRP A 36