USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=11 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 Set 1.1: A 25 SER OG : rot -178:sc= 0 USER MOD Set 1.2: A 32 LYS NZ :NH3+ 172:sc= -0.456 (180deg=-0.725) USER MOD Single : A 1 SER N :NH3+ -166:sc= -0.0315 (180deg=-0.264) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 144:sc= -1.28 USER MOD Single : A 12 SER OG : rot 180:sc= -0.112 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.158 K(o=-0.16,f=-2) USER MOD Single : A 17 LYS NZ :NH3+ -156:sc= 0.213 (180deg=0.0628) USER MOD Single : A 21 ASN : amide:sc= -0.38 X(o=-0.38,f=-0.41) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -141:sc= -0.375 (180deg=-1.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.458 -2.524 -6.494 1.00 73.34 N ATOM 2 CA SER A 1 1.300 -2.213 -5.079 1.00 52.21 C ATOM 3 C SER A 1 2.474 -2.755 -4.268 1.00 54.41 C ATOM 4 O SER A 1 2.860 -2.175 -3.254 1.00 60.45 O ATOM 5 CB SER A 1 -0.012 -2.799 -4.550 1.00 5.11 C ATOM 6 OG SER A 1 -1.112 -1.973 -4.888 1.00 61.53 O ATOM 0 H1 SER A 1 0.789 -1.955 -7.051 1.00 73.34 H new ATOM 0 H2 SER A 1 2.430 -2.305 -6.791 1.00 73.34 H new ATOM 0 H3 SER A 1 1.267 -3.534 -6.651 1.00 73.34 H new ATOM 0 HA SER A 1 1.276 -1.129 -4.972 1.00 52.21 H new ATOM 0 HB2 SER A 1 -0.161 -3.796 -4.964 1.00 5.11 H new ATOM 0 HB3 SER A 1 0.045 -2.908 -3.467 1.00 5.11 H new ATOM 0 HG SER A 1 -1.938 -2.370 -4.540 1.00 61.53 H new ATOM 12 N GLU A 2 3.037 -3.868 -4.726 1.00 5.44 N ATOM 13 CA GLU A 2 4.167 -4.488 -4.043 1.00 60.51 C ATOM 14 C GLU A 2 5.487 -3.898 -4.531 1.00 23.13 C ATOM 15 O GLU A 2 5.765 -3.876 -5.730 1.00 74.25 O ATOM 16 CB GLU A 2 4.160 -6.002 -4.269 1.00 44.31 C ATOM 17 CG GLU A 2 3.185 -6.745 -3.371 1.00 5.01 C ATOM 18 CD GLU A 2 3.480 -8.231 -3.295 1.00 73.52 C ATOM 19 OE1 GLU A 2 3.976 -8.789 -4.296 1.00 62.05 O ATOM 20 OE2 GLU A 2 3.214 -8.835 -2.234 1.00 23.02 O1- ATOM 0 H GLU A 2 2.730 -4.359 -5.566 1.00 5.44 H new ATOM 0 HA GLU A 2 4.069 -4.286 -2.976 1.00 60.51 H new ATOM 0 HB2 GLU A 2 3.909 -6.205 -5.310 1.00 44.31 H new ATOM 0 HB3 GLU A 2 5.164 -6.391 -4.102 1.00 44.31 H new ATOM 0 HG2 GLU A 2 3.223 -6.319 -2.368 1.00 5.01 H new ATOM 0 HG3 GLU A 2 2.171 -6.598 -3.742 1.00 5.01 H new ATOM 27 N ASP A 3 6.296 -3.419 -3.592 1.00 4.40 N ATOM 28 CA ASP A 3 7.587 -2.828 -3.923 1.00 2.32 C ATOM 29 C ASP A 3 8.728 -3.636 -3.312 1.00 3.43 C ATOM 30 O ASP A 3 9.210 -3.322 -2.223 1.00 43.34 O ATOM 31 CB ASP A 3 7.650 -1.380 -3.434 1.00 55.11 C ATOM 32 CG ASP A 3 6.675 -0.480 -4.165 1.00 53.10 C ATOM 33 OD1 ASP A 3 5.955 0.285 -3.491 1.00 43.33 O ATOM 34 OD2 ASP A 3 6.633 -0.538 -5.412 1.00 15.40 O1- ATOM 0 H ASP A 3 6.080 -3.429 -2.595 1.00 4.40 H new ATOM 0 HA ASP A 3 7.697 -2.841 -5.007 1.00 2.32 H new ATOM 0 HB2 ASP A 3 7.436 -1.351 -2.366 1.00 55.11 H new ATOM 0 HB3 ASP A 3 8.662 -0.998 -3.567 1.00 55.11 H new ATOM 39 N CYS A 4 9.154 -4.677 -4.018 1.00 15.03 N ATOM 40 CA CYS A 4 10.236 -5.531 -3.545 1.00 24.40 C ATOM 41 C CYS A 4 11.119 -5.984 -4.704 1.00 61.04 C ATOM 42 O CYS A 4 10.669 -6.060 -5.848 1.00 31.30 O ATOM 43 CB CYS A 4 9.670 -6.751 -2.814 1.00 23.53 C ATOM 44 SG CYS A 4 8.396 -7.653 -3.752 1.00 51.24 S ATOM 0 H CYS A 4 8.766 -4.950 -4.921 1.00 15.03 H new ATOM 0 HA CYS A 4 10.845 -4.951 -2.852 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.487 -7.434 -2.582 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.246 -6.427 -1.864 1.00 23.53 H new ATOM 49 N LEU A 5 12.378 -6.284 -4.401 1.00 5.44 N ATOM 50 CA LEU A 5 13.325 -6.729 -5.417 1.00 45.40 C ATOM 51 C LEU A 5 13.042 -8.171 -5.829 1.00 74.35 C ATOM 52 O LEU A 5 12.600 -8.984 -5.018 1.00 34.53 O ATOM 53 CB LEU A 5 14.757 -6.606 -4.897 1.00 64.42 C ATOM 54 CG LEU A 5 15.290 -5.183 -4.725 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.648 -5.200 -4.043 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.377 -4.481 -6.073 1.00 34.22 C ATOM 0 H LEU A 5 12.766 -6.227 -3.459 1.00 5.44 H new ATOM 0 HA LEU A 5 13.208 -6.090 -6.293 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.817 -7.114 -3.934 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.417 -7.140 -5.581 1.00 64.42 H new ATOM 0 HG LEU A 5 14.596 -4.629 -4.092 1.00 22.11 H new ATOM 0 HD11 LEU A 5 17.011 -4.178 -3.929 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.556 -5.664 -3.061 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.352 -5.770 -4.649 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.758 -3.469 -5.933 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.049 -5.034 -6.729 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.386 -4.436 -6.524 1.00 34.22 H new ATOM 68 N GLY A 6 13.303 -8.482 -7.096 1.00 43.11 N ATOM 69 CA GLY A 6 13.074 -9.825 -7.592 1.00 71.22 C ATOM 70 C GLY A 6 14.248 -10.747 -7.334 1.00 54.34 C ATOM 71 O GLY A 6 14.968 -10.586 -6.348 1.00 31.32 O ATOM 0 H GLY A 6 13.669 -7.827 -7.787 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.182 -10.236 -7.119 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.877 -9.784 -8.663 1.00 71.22 H new ATOM 75 N ALA A 7 14.443 -11.717 -8.222 1.00 64.43 N ATOM 76 CA ALA A 7 15.540 -12.668 -8.086 1.00 33.11 C ATOM 77 C ALA A 7 16.795 -12.163 -8.789 1.00 0.15 C ATOM 78 O ALA A 7 16.716 -11.515 -9.833 1.00 31.34 O ATOM 79 CB ALA A 7 15.133 -14.025 -8.639 1.00 5.04 C ATOM 0 H ALA A 7 13.856 -11.865 -9.043 1.00 64.43 H new ATOM 0 HA ALA A 7 15.767 -12.773 -7.025 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.961 -14.725 -8.531 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.269 -14.398 -8.089 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.877 -13.926 -9.694 1.00 5.04 H new ATOM 85 N PHE A 8 17.954 -12.465 -8.211 1.00 61.13 N ATOM 86 CA PHE A 8 19.226 -12.040 -8.782 1.00 53.23 C ATOM 87 C PHE A 8 19.302 -10.518 -8.869 1.00 53.41 C ATOM 88 O PHE A 8 20.040 -9.969 -9.687 1.00 72.43 O ATOM 89 CB PHE A 8 19.415 -12.651 -10.172 1.00 12.21 C ATOM 90 CG PHE A 8 19.136 -14.127 -10.221 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.316 -14.657 -11.204 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.692 -14.982 -9.284 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.057 -16.014 -11.252 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.436 -16.340 -9.328 1.00 52.11 C ATOM 95 CZ PHE A 8 18.618 -16.856 -10.312 1.00 0.23 C ATOM 0 H PHE A 8 18.038 -13.002 -7.348 1.00 61.13 H new ATOM 0 HA PHE A 8 20.024 -12.390 -8.127 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.758 -12.141 -10.877 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.438 -12.471 -10.503 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.874 -14.003 -11.941 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.332 -14.584 -8.511 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.417 -16.415 -12.024 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.876 -16.997 -8.592 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.417 -17.917 -10.347 1.00 0.23 H new ATOM 105 N SER A 9 18.534 -9.844 -8.020 1.00 22.20 N ATOM 106 CA SER A 9 18.509 -8.386 -8.003 1.00 51.31 C ATOM 107 C SER A 9 19.555 -7.837 -7.037 1.00 74.03 C ATOM 108 O SER A 9 19.916 -8.490 -6.059 1.00 32.23 O ATOM 109 CB SER A 9 17.120 -7.883 -7.608 1.00 64.22 C ATOM 110 OG SER A 9 16.919 -6.549 -8.043 1.00 3.42 O ATOM 0 H SER A 9 17.920 -10.284 -7.334 1.00 22.20 H new ATOM 0 HA SER A 9 18.744 -8.031 -9.007 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.358 -8.530 -8.043 1.00 64.22 H new ATOM 0 HB3 SER A 9 17.004 -7.937 -6.526 1.00 64.22 H new ATOM 0 HG SER A 9 15.986 -6.432 -8.320 1.00 3.42 H new ATOM 116 N ARG A 10 20.039 -6.632 -7.322 1.00 21.50 N ATOM 117 CA ARG A 10 21.044 -5.995 -6.480 1.00 1.45 C ATOM 118 C ARG A 10 20.525 -5.809 -5.057 1.00 4.24 C ATOM 119 O ARG A 10 19.446 -5.256 -4.847 1.00 51.14 O ATOM 120 CB ARG A 10 21.448 -4.641 -7.067 1.00 63.24 C ATOM 121 CG ARG A 10 22.865 -4.221 -6.713 1.00 34.44 C ATOM 122 CD ARG A 10 23.877 -4.789 -7.695 1.00 13.15 C ATOM 123 NE ARG A 10 24.174 -6.193 -7.424 1.00 71.02 N ATOM 124 CZ ARG A 10 24.809 -6.988 -8.279 1.00 12.44 C ATOM 125 NH1 ARG A 10 25.211 -6.519 -9.451 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 25.042 -8.254 -7.960 1.00 4.11 N ATOM 0 H ARG A 10 19.751 -6.078 -8.129 1.00 21.50 H new ATOM 0 HA ARG A 10 21.918 -6.646 -6.447 1.00 1.45 H new ATOM 0 HB2 ARG A 10 21.351 -4.681 -8.152 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.753 -3.879 -6.713 1.00 63.24 H new ATOM 0 HG2 ARG A 10 22.932 -3.133 -6.708 1.00 34.44 H new ATOM 0 HG3 ARG A 10 23.105 -4.560 -5.705 1.00 34.44 H new ATOM 0 HD2 ARG A 10 23.493 -4.689 -8.710 1.00 13.15 H new ATOM 0 HD3 ARG A 10 24.797 -4.207 -7.644 1.00 13.15 H new ATOM 0 HE ARG A 10 23.878 -6.585 -6.530 1.00 71.02 H new ATOM 0 HH11 ARG A 10 25.033 -5.546 -9.699 1.00 64.32 H new ATOM 0 HH12 ARG A 10 25.698 -7.131 -10.105 1.00 64.32 H new ATOM 0 HH21 ARG A 10 24.734 -8.618 -7.058 1.00 4.11 H new ATOM 0 HH22 ARG A 10 25.529 -8.864 -8.616 1.00 4.11 H new ATOM 140 N CYS A 11 21.300 -6.276 -4.084 1.00 2.53 N ATOM 141 CA CYS A 11 20.919 -6.163 -2.682 1.00 12.20 C ATOM 142 C CYS A 11 22.102 -6.476 -1.770 1.00 32.42 C ATOM 143 O CYS A 11 23.041 -7.166 -2.168 1.00 2.01 O ATOM 144 CB CYS A 11 19.756 -7.108 -2.370 1.00 35.01 C ATOM 145 SG CYS A 11 20.223 -8.868 -2.317 1.00 42.22 S ATOM 0 H CYS A 11 22.196 -6.737 -4.241 1.00 2.53 H new ATOM 0 HA CYS A 11 20.603 -5.136 -2.499 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.323 -6.829 -1.410 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.979 -6.972 -3.122 1.00 35.01 H new ATOM 150 N SER A 12 22.049 -5.964 -0.544 1.00 44.13 N ATOM 151 CA SER A 12 23.116 -6.186 0.424 1.00 23.44 C ATOM 152 C SER A 12 22.657 -7.126 1.534 1.00 50.32 C ATOM 153 O SER A 12 21.464 -7.313 1.769 1.00 64.41 O ATOM 154 CB SER A 12 23.573 -4.855 1.024 1.00 4.52 C ATOM 155 OG SER A 12 23.708 -4.950 2.432 1.00 71.50 O ATOM 0 H SER A 12 21.278 -5.393 -0.198 1.00 44.13 H new ATOM 0 HA SER A 12 23.954 -6.650 -0.096 1.00 23.44 H new ATOM 0 HB2 SER A 12 24.526 -4.562 0.583 1.00 4.52 H new ATOM 0 HB3 SER A 12 22.853 -4.075 0.776 1.00 4.52 H new ATOM 0 HG SER A 12 24.002 -4.087 2.791 1.00 71.50 H new ATOM 161 N PRO A 13 23.627 -7.733 2.233 1.00 32.44 N ATOM 162 CA PRO A 13 23.349 -8.664 3.330 1.00 4.52 C ATOM 163 C PRO A 13 22.772 -7.962 4.554 1.00 24.03 C ATOM 164 O PRO A 13 21.966 -8.534 5.289 1.00 34.20 O ATOM 165 CB PRO A 13 24.724 -9.255 3.651 1.00 1.50 C ATOM 166 CG PRO A 13 25.696 -8.219 3.204 1.00 21.34 C ATOM 167 CD PRO A 13 25.072 -7.556 2.006 1.00 13.32 C ATOM 0 HA PRO A 13 22.604 -9.409 3.053 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.827 -9.461 4.716 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.882 -10.198 3.127 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.886 -7.495 3.996 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.655 -8.669 2.946 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.343 -6.502 1.943 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.393 -8.024 1.075 1.00 13.32 H new ATOM 175 N LYS A 14 23.187 -6.718 4.767 1.00 41.42 N ATOM 176 CA LYS A 14 22.711 -5.936 5.901 1.00 5.21 C ATOM 177 C LYS A 14 21.410 -5.216 5.558 1.00 64.44 C ATOM 178 O LYS A 14 20.517 -5.096 6.396 1.00 61.31 O ATOM 179 CB LYS A 14 23.771 -4.918 6.327 1.00 12.11 C ATOM 180 CG LYS A 14 25.152 -5.522 6.520 1.00 71.10 C ATOM 181 CD LYS A 14 26.054 -4.605 7.329 1.00 64.24 C ATOM 182 CE LYS A 14 25.794 -4.743 8.821 1.00 1.43 C ATOM 183 NZ LYS A 14 26.797 -3.994 9.629 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.853 -6.230 4.168 1.00 41.42 H new ATOM 0 HA LYS A 14 22.521 -6.621 6.727 1.00 5.21 H new ATOM 0 HB2 LYS A 14 23.830 -4.131 5.575 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.456 -4.447 7.258 1.00 12.11 H new ATOM 0 HG2 LYS A 14 25.062 -6.484 7.025 1.00 71.10 H new ATOM 0 HG3 LYS A 14 25.605 -5.714 5.547 1.00 71.10 H new ATOM 0 HD2 LYS A 14 27.097 -4.839 7.117 1.00 64.24 H new ATOM 0 HD3 LYS A 14 25.891 -3.571 7.024 1.00 64.24 H new ATOM 0 HE2 LYS A 14 24.794 -4.375 9.051 1.00 1.43 H new ATOM 0 HE3 LYS A 14 25.818 -5.797 9.098 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 26.586 -4.112 10.641 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 27.749 -4.362 9.428 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 26.757 -2.984 9.383 1.00 63.32 H new ATOM 197 N ASN A 15 21.311 -4.742 4.321 1.00 2.35 N ATOM 198 CA ASN A 15 20.118 -4.035 3.867 1.00 32.43 C ATOM 199 C ASN A 15 19.347 -4.869 2.848 1.00 2.33 C ATOM 200 O ASN A 15 18.801 -4.337 1.880 1.00 70.43 O ATOM 201 CB ASN A 15 20.501 -2.687 3.255 1.00 44.44 C ATOM 202 CG ASN A 15 19.313 -1.753 3.123 1.00 61.40 C ATOM 203 OD1 ASN A 15 18.182 -2.122 3.442 1.00 20.01 O ATOM 204 ND2 ASN A 15 19.565 -0.538 2.653 1.00 61.41 N ATOM 0 H ASN A 15 22.041 -4.834 3.615 1.00 2.35 H new ATOM 0 HA ASN A 15 19.476 -3.864 4.731 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.264 -2.214 3.873 1.00 44.44 H new ATOM 0 HB3 ASN A 15 20.943 -2.850 2.272 1.00 44.44 H new ATOM 0 HD21 ASN A 15 18.806 0.134 2.543 1.00 61.41 H new ATOM 0 HD22 ASN A 15 20.518 -0.276 2.401 1.00 61.41 H new ATOM 211 N ASP A 16 19.305 -6.178 3.073 1.00 23.54 N ATOM 212 CA ASP A 16 18.600 -7.085 2.175 1.00 0.22 C ATOM 213 C ASP A 16 17.130 -6.695 2.053 1.00 55.13 C ATOM 214 O ASP A 16 16.340 -6.914 2.971 1.00 12.30 O ATOM 215 CB ASP A 16 18.718 -8.525 2.675 1.00 1.04 C ATOM 216 CG ASP A 16 17.624 -9.421 2.127 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.132 -10.286 2.881 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.257 -9.254 0.946 1.00 74.24 O1- ATOM 0 H ASP A 16 19.751 -6.634 3.869 1.00 23.54 H new ATOM 0 HA ASP A 16 19.060 -7.012 1.190 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.690 -8.927 2.389 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.678 -8.533 3.764 1.00 1.04 H new ATOM 223 N LYS A 17 16.770 -6.115 0.913 1.00 65.31 N ATOM 224 CA LYS A 17 15.396 -5.694 0.668 1.00 64.42 C ATOM 225 C LYS A 17 14.816 -6.409 -0.548 1.00 34.21 C ATOM 226 O LYS A 17 14.580 -5.793 -1.588 1.00 64.44 O ATOM 227 CB LYS A 17 15.335 -4.179 0.461 1.00 0.12 C ATOM 228 CG LYS A 17 13.992 -3.569 0.824 1.00 64.12 C ATOM 229 CD LYS A 17 13.166 -3.262 -0.414 1.00 20.23 C ATOM 230 CE LYS A 17 12.246 -2.072 -0.188 1.00 73.15 C ATOM 231 NZ LYS A 17 11.727 -1.520 -1.471 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.412 -5.926 0.143 1.00 65.31 H new ATOM 0 HA LYS A 17 14.800 -5.959 1.541 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.113 -3.707 1.061 1.00 0.12 H new ATOM 0 HB3 LYS A 17 15.557 -3.954 -0.582 1.00 0.12 H new ATOM 0 HG2 LYS A 17 13.442 -4.255 1.468 1.00 64.12 H new ATOM 0 HG3 LYS A 17 14.149 -2.653 1.394 1.00 64.12 H new ATOM 0 HD2 LYS A 17 13.830 -3.056 -1.254 1.00 20.23 H new ATOM 0 HD3 LYS A 17 12.573 -4.136 -0.683 1.00 20.23 H new ATOM 0 HE2 LYS A 17 11.409 -2.374 0.442 1.00 73.15 H new ATOM 0 HE3 LYS A 17 12.786 -1.293 0.351 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 11.461 -0.524 -1.338 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 12.465 -1.587 -2.201 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 10.893 -2.064 -1.771 1.00 54.54 H new ATOM 245 N CYS A 18 14.585 -7.710 -0.410 1.00 52.13 N ATOM 246 CA CYS A 18 14.032 -8.509 -1.497 1.00 72.21 C ATOM 247 C CYS A 18 12.706 -9.142 -1.085 1.00 34.33 C ATOM 248 O CYS A 18 12.421 -9.296 0.103 1.00 62.51 O ATOM 249 CB CYS A 18 15.023 -9.597 -1.913 1.00 73.01 C ATOM 250 SG CYS A 18 16.631 -8.961 -2.483 1.00 71.41 S ATOM 0 H CYS A 18 14.772 -8.234 0.445 1.00 52.13 H new ATOM 0 HA CYS A 18 13.851 -7.849 -2.346 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.188 -10.265 -1.068 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.578 -10.194 -2.709 1.00 73.01 H new ATOM 255 N CYS A 19 11.899 -9.509 -2.075 1.00 63.21 N ATOM 256 CA CYS A 19 10.603 -10.125 -1.818 1.00 44.14 C ATOM 257 C CYS A 19 10.730 -11.249 -0.794 1.00 14.12 C ATOM 258 O CYS A 19 11.821 -11.742 -0.507 1.00 31.31 O ATOM 259 CB CYS A 19 10.008 -10.669 -3.117 1.00 3.51 C ATOM 260 SG CYS A 19 8.761 -9.580 -3.878 1.00 44.04 S ATOM 0 H CYS A 19 12.120 -9.390 -3.064 1.00 63.21 H new ATOM 0 HA CYS A 19 9.938 -9.361 -1.414 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.814 -10.835 -3.832 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.554 -11.640 -2.917 1.00 3.51 H new ATOM 265 N PRO A 20 9.587 -11.665 -0.228 1.00 65.15 N ATOM 266 CA PRO A 20 9.543 -12.736 0.773 1.00 40.34 C ATOM 267 C PRO A 20 9.858 -14.102 0.173 1.00 73.01 C ATOM 268 O PRO A 20 9.806 -14.285 -1.042 1.00 33.22 O ATOM 269 CB PRO A 20 8.097 -12.692 1.274 1.00 54.43 C ATOM 270 CG PRO A 20 7.323 -12.099 0.149 1.00 61.04 C ATOM 271 CD PRO A 20 8.250 -11.122 -0.522 1.00 23.22 C ATOM 0 HA PRO A 20 10.285 -12.593 1.558 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.734 -13.689 1.522 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.009 -12.087 2.177 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.997 -12.870 -0.549 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.426 -11.599 0.514 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.066 -11.065 -1.595 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.129 -10.114 -0.124 1.00 23.22 H new ATOM 279 N ASN A 21 10.185 -15.060 1.035 1.00 13.42 N ATOM 280 CA ASN A 21 10.510 -16.410 0.590 1.00 73.53 C ATOM 281 C ASN A 21 11.810 -16.422 -0.206 1.00 64.44 C ATOM 282 O ASN A 21 12.072 -17.351 -0.972 1.00 42.22 O ATOM 283 CB ASN A 21 9.372 -16.976 -0.261 1.00 30.11 C ATOM 284 CG ASN A 21 8.005 -16.590 0.271 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.274 -15.826 -0.360 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.653 -17.118 1.438 1.00 51.34 N ATOM 0 H ASN A 21 10.232 -14.926 2.045 1.00 13.42 H new ATOM 0 HA ASN A 21 10.640 -17.036 1.473 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.475 -16.617 -1.285 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.452 -18.063 -0.294 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.745 -16.895 1.846 1.00 51.34 H new ATOM 0 HD22 ASN A 21 8.291 -17.747 1.926 1.00 51.34 H new ATOM 293 N TYR A 22 12.622 -15.387 -0.020 1.00 12.41 N ATOM 294 CA TYR A 22 13.895 -15.277 -0.724 1.00 11.44 C ATOM 295 C TYR A 22 15.054 -15.169 0.263 1.00 73.44 C ATOM 296 O TYR A 22 14.863 -15.258 1.476 1.00 50.23 O ATOM 297 CB TYR A 22 13.885 -14.063 -1.652 1.00 14.02 C ATOM 298 CG TYR A 22 13.096 -14.279 -2.924 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.822 -13.745 -3.073 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.626 -15.016 -3.976 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.097 -13.940 -4.233 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.908 -15.215 -5.141 1.00 52.44 C ATOM 303 CZ TYR A 22 11.644 -14.675 -5.263 1.00 22.05 C ATOM 304 OH TYR A 22 10.926 -14.872 -6.421 1.00 65.51 O ATOM 0 H TYR A 22 12.422 -14.612 0.612 1.00 12.41 H new ATOM 0 HA TYR A 22 14.032 -16.179 -1.320 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.468 -13.210 -1.116 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.912 -13.806 -1.911 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.391 -13.168 -2.268 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.615 -15.440 -3.882 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.107 -13.519 -4.332 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.334 -15.789 -5.950 1.00 52.44 H new ATOM 0 HH TYR A 22 11.455 -15.410 -7.046 1.00 65.51 H new ATOM 314 N LYS A 23 16.256 -14.976 -0.268 1.00 21.22 N ATOM 315 CA LYS A 23 17.449 -14.852 0.563 1.00 43.42 C ATOM 316 C LYS A 23 18.515 -14.015 -0.136 1.00 72.43 C ATOM 317 O LYS A 23 18.692 -14.104 -1.351 1.00 20.52 O ATOM 318 CB LYS A 23 18.009 -16.238 0.896 1.00 11.31 C ATOM 319 CG LYS A 23 18.906 -16.253 2.122 1.00 33.23 C ATOM 320 CD LYS A 23 19.693 -17.549 2.221 1.00 41.41 C ATOM 321 CE LYS A 23 20.947 -17.508 1.362 1.00 31.43 C ATOM 322 NZ LYS A 23 20.686 -17.980 -0.025 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.431 -14.902 -1.270 1.00 21.22 H new ATOM 0 HA LYS A 23 17.167 -14.349 1.488 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.180 -16.927 1.054 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.572 -16.609 0.039 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.596 -15.410 2.080 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.300 -16.125 3.019 1.00 33.23 H new ATOM 0 HD2 LYS A 23 19.968 -17.730 3.260 1.00 41.41 H new ATOM 0 HD3 LYS A 23 19.064 -18.382 1.908 1.00 41.41 H new ATOM 0 HE2 LYS A 23 21.333 -16.489 1.332 1.00 31.43 H new ATOM 0 HE3 LYS A 23 21.719 -18.128 1.817 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 21.492 -18.548 -0.356 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 19.824 -18.562 -0.037 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 20.559 -17.160 -0.653 1.00 23.23 H new ATOM 336 N CYS A 24 19.225 -13.203 0.640 1.00 63.23 N ATOM 337 CA CYS A 24 20.275 -12.349 0.096 1.00 2.45 C ATOM 338 C CYS A 24 21.651 -12.820 0.558 1.00 24.42 C ATOM 339 O CYS A 24 22.049 -12.585 1.699 1.00 51.04 O ATOM 340 CB CYS A 24 20.051 -10.897 0.520 1.00 55.41 C ATOM 341 SG CYS A 24 20.929 -9.678 -0.511 1.00 21.31 S ATOM 0 H CYS A 24 19.093 -13.118 1.648 1.00 63.23 H new ATOM 0 HA CYS A 24 20.235 -12.412 -0.991 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.983 -10.681 0.489 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.370 -10.779 1.555 1.00 55.41 H new ATOM 346 N SER A 25 22.374 -13.485 -0.337 1.00 31.33 N ATOM 347 CA SER A 25 23.705 -13.991 -0.022 1.00 72.03 C ATOM 348 C SER A 25 24.772 -12.948 -0.337 1.00 5.10 C ATOM 349 O SER A 25 24.750 -12.322 -1.397 1.00 73.33 O ATOM 350 CB SER A 25 23.984 -15.276 -0.804 1.00 0.41 C ATOM 351 OG SER A 25 24.066 -16.393 0.062 1.00 20.10 O ATOM 0 H SER A 25 22.060 -13.686 -1.287 1.00 31.33 H new ATOM 0 HA SER A 25 23.740 -14.209 1.045 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.194 -15.438 -1.537 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.917 -15.173 -1.358 1.00 0.41 H new ATOM 0 HG SER A 25 24.275 -17.196 -0.459 1.00 20.10 H new ATOM 357 N SER A 26 25.706 -12.766 0.591 1.00 23.20 N ATOM 358 CA SER A 26 26.781 -11.797 0.416 1.00 12.01 C ATOM 359 C SER A 26 27.745 -12.247 -0.678 1.00 50.22 C ATOM 360 O SER A 26 28.460 -11.434 -1.265 1.00 13.35 O ATOM 361 CB SER A 26 27.539 -11.599 1.730 1.00 21.41 C ATOM 362 OG SER A 26 28.577 -12.554 1.868 1.00 74.42 O ATOM 0 H SER A 26 25.740 -13.278 1.473 1.00 23.20 H new ATOM 0 HA SER A 26 26.336 -10.848 0.117 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.959 -10.594 1.764 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.848 -11.684 2.569 1.00 21.41 H new ATOM 0 HG SER A 26 29.048 -12.406 2.715 1.00 74.42 H new ATOM 368 N LYS A 27 27.760 -13.548 -0.946 1.00 53.10 N ATOM 369 CA LYS A 27 28.635 -14.109 -1.969 1.00 72.13 C ATOM 370 C LYS A 27 28.477 -13.361 -3.289 1.00 61.11 C ATOM 371 O LYS A 27 29.429 -12.772 -3.797 1.00 23.34 O ATOM 372 CB LYS A 27 28.329 -15.595 -2.172 1.00 21.54 C ATOM 373 CG LYS A 27 28.976 -16.496 -1.135 1.00 55.42 C ATOM 374 CD LYS A 27 30.477 -16.602 -1.347 1.00 31.24 C ATOM 375 CE LYS A 27 30.840 -17.843 -2.150 1.00 22.55 C ATOM 376 NZ LYS A 27 30.955 -19.049 -1.286 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.176 -14.234 -0.469 1.00 53.10 H new ATOM 0 HA LYS A 27 29.665 -14.000 -1.631 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.249 -15.742 -2.146 1.00 21.54 H new ATOM 0 HB3 LYS A 27 28.668 -15.895 -3.164 1.00 21.54 H new ATOM 0 HG2 LYS A 27 28.775 -16.106 -0.137 1.00 55.42 H new ATOM 0 HG3 LYS A 27 28.530 -17.489 -1.185 1.00 55.42 H new ATOM 0 HD2 LYS A 27 30.836 -15.713 -1.866 1.00 31.24 H new ATOM 0 HD3 LYS A 27 30.981 -16.632 -0.381 1.00 31.24 H new ATOM 0 HE2 LYS A 27 30.082 -18.015 -2.915 1.00 22.55 H new ATOM 0 HE3 LYS A 27 31.784 -17.677 -2.669 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 31.203 -19.872 -1.871 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 31.695 -18.895 -0.572 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 30.047 -19.223 -0.811 1.00 0.24 H new ATOM 390 N ASP A 28 27.267 -13.391 -3.839 1.00 21.34 N ATOM 391 CA ASP A 28 26.984 -12.714 -5.099 1.00 70.10 C ATOM 392 C ASP A 28 26.316 -11.365 -4.853 1.00 12.41 C ATOM 393 O ASP A 28 26.237 -10.527 -5.752 1.00 75.54 O ATOM 394 CB ASP A 28 26.090 -13.587 -5.982 1.00 63.45 C ATOM 395 CG ASP A 28 26.883 -14.395 -6.989 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.489 -15.410 -6.589 1.00 44.12 O ATOM 397 OD2 ASP A 28 26.898 -14.011 -8.179 1.00 40.51 O1- ATOM 0 H ASP A 28 26.468 -13.877 -3.432 1.00 21.34 H new ATOM 0 HA ASP A 28 27.931 -12.542 -5.611 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.512 -14.263 -5.352 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.376 -12.954 -6.510 1.00 63.45 H new ATOM 402 N LEU A 29 25.836 -11.163 -3.631 1.00 23.51 N ATOM 403 CA LEU A 29 25.173 -9.915 -3.267 1.00 34.44 C ATOM 404 C LEU A 29 23.893 -9.722 -4.073 1.00 22.52 C ATOM 405 O LEU A 29 23.610 -8.626 -4.554 1.00 72.13 O ATOM 406 CB LEU A 29 26.114 -8.731 -3.491 1.00 24.32 C ATOM 407 CG LEU A 29 27.529 -8.881 -2.931 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.498 -7.983 -3.682 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.550 -8.566 -1.442 1.00 33.24 C ATOM 0 H LEU A 29 25.893 -11.846 -2.876 1.00 23.51 H new ATOM 0 HA LEU A 29 24.910 -9.967 -2.211 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.187 -8.549 -4.563 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.661 -7.844 -3.047 1.00 24.32 H new ATOM 0 HG LEU A 29 27.845 -9.915 -3.067 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.500 -8.103 -3.270 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.505 -8.257 -4.737 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.186 -6.944 -3.579 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.565 -8.678 -1.061 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.213 -7.542 -1.282 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.887 -9.252 -0.916 1.00 33.24 H new ATOM 421 N TRP A 30 23.123 -10.795 -4.216 1.00 11.11 N ATOM 422 CA TRP A 30 21.871 -10.744 -4.963 1.00 2.03 C ATOM 423 C TRP A 30 20.771 -11.510 -4.237 1.00 15.11 C ATOM 424 O TRP A 30 20.961 -11.969 -3.111 1.00 12.24 O ATOM 425 CB TRP A 30 22.068 -11.317 -6.367 1.00 73.34 C ATOM 426 CG TRP A 30 22.549 -12.736 -6.368 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.692 -13.553 -5.283 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.952 -13.505 -7.507 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.159 -14.783 -5.678 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.326 -14.779 -7.039 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.030 -13.240 -8.877 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.773 -15.784 -7.892 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.474 -14.239 -9.723 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.840 -15.498 -9.229 1.00 3.11 C ATOM 0 H TRP A 30 23.344 -11.711 -3.825 1.00 11.11 H new ATOM 0 HA TRP A 30 21.567 -9.700 -5.043 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.125 -11.260 -6.910 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.784 -10.698 -6.907 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.470 -13.273 -4.264 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.350 -15.571 -5.059 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.749 -12.273 -9.267 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.057 -16.755 -7.513 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.540 -14.046 -10.783 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.182 -16.258 -9.916 1.00 3.11 H new ATOM 445 N CYS A 31 19.621 -11.645 -4.888 1.00 13.10 N ATOM 446 CA CYS A 31 18.490 -12.357 -4.304 1.00 53.23 C ATOM 447 C CYS A 31 18.405 -13.780 -4.846 1.00 60.33 C ATOM 448 O CYS A 31 18.604 -14.017 -6.038 1.00 73.22 O ATOM 449 CB CYS A 31 17.187 -11.610 -4.594 1.00 11.20 C ATOM 450 SG CYS A 31 17.271 -9.818 -4.283 1.00 42.54 S ATOM 0 H CYS A 31 19.447 -11.271 -5.821 1.00 13.10 H new ATOM 0 HA CYS A 31 18.641 -12.407 -3.226 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.911 -11.774 -5.636 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.392 -12.037 -3.982 1.00 11.20 H new ATOM 455 N LYS A 32 18.108 -14.727 -3.962 1.00 4.22 N ATOM 456 CA LYS A 32 17.994 -16.129 -4.350 1.00 23.14 C ATOM 457 C LYS A 32 16.736 -16.756 -3.756 1.00 33.41 C ATOM 458 O LYS A 32 16.391 -16.506 -2.601 1.00 61.31 O ATOM 459 CB LYS A 32 19.229 -16.907 -3.892 1.00 74.12 C ATOM 460 CG LYS A 32 20.518 -16.443 -4.549 1.00 1.31 C ATOM 461 CD LYS A 32 21.462 -17.605 -4.807 1.00 70.04 C ATOM 462 CE LYS A 32 22.159 -18.051 -3.529 1.00 65.31 C ATOM 463 NZ LYS A 32 23.429 -17.307 -3.302 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.942 -14.549 -2.971 1.00 4.22 H new ATOM 0 HA LYS A 32 17.925 -16.176 -5.437 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.328 -16.812 -2.811 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.082 -17.965 -4.107 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.288 -15.944 -5.490 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.009 -15.709 -3.910 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.905 -18.441 -5.230 1.00 70.04 H new ATOM 0 HD3 LYS A 32 22.208 -17.312 -5.546 1.00 70.04 H new ATOM 0 HE2 LYS A 32 21.493 -17.900 -2.680 1.00 65.31 H new ATOM 0 HE3 LYS A 32 22.368 -19.119 -3.583 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 23.804 -17.539 -2.360 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 24.124 -17.577 -4.027 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 23.247 -16.285 -3.360 1.00 5.14 H new ATOM 477 N TYR A 33 16.057 -17.573 -4.553 1.00 10.33 N ATOM 478 CA TYR A 33 14.838 -18.236 -4.108 1.00 32.45 C ATOM 479 C TYR A 33 15.160 -19.403 -3.179 1.00 51.00 C ATOM 480 O TYR A 33 16.004 -20.244 -3.488 1.00 43.42 O ATOM 481 CB TYR A 33 14.034 -18.734 -5.311 1.00 71.11 C ATOM 482 CG TYR A 33 14.701 -19.868 -6.057 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.606 -19.614 -7.080 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.426 -21.192 -5.738 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.218 -20.647 -7.764 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.033 -22.231 -6.417 1.00 14.11 C ATOM 487 CZ TYR A 33 15.928 -21.954 -7.429 1.00 34.23 C ATOM 488 OH TYR A 33 16.536 -22.985 -8.108 1.00 3.31 O ATOM 0 H TYR A 33 16.330 -17.792 -5.511 1.00 10.33 H new ATOM 0 HA TYR A 33 14.241 -17.510 -3.556 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.052 -19.062 -4.970 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.872 -17.904 -5.998 1.00 71.11 H new ATOM 0 HD1 TYR A 33 15.835 -18.592 -7.345 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.726 -21.413 -4.946 1.00 4.32 H new ATOM 0 HE1 TYR A 33 16.920 -20.433 -8.557 1.00 71.35 H new ATOM 0 HE2 TYR A 33 14.808 -23.255 -6.157 1.00 14.11 H new ATOM 0 HH TYR A 33 16.224 -23.842 -7.749 1.00 3.31 H new ATOM 498 N LYS A 34 14.479 -19.448 -2.038 1.00 1.23 N ATOM 499 CA LYS A 34 14.690 -20.511 -1.064 1.00 21.24 C ATOM 500 C LYS A 34 13.358 -21.038 -0.537 1.00 3.31 C ATOM 501 O LYS A 34 12.422 -20.270 -0.311 1.00 45.23 O ATOM 502 CB LYS A 34 15.544 -20.002 0.100 1.00 54.43 C ATOM 503 CG LYS A 34 17.034 -20.222 -0.099 1.00 51.52 C ATOM 504 CD LYS A 34 17.399 -21.693 0.003 1.00 41.51 C ATOM 505 CE LYS A 34 18.904 -21.901 -0.072 1.00 24.22 C ATOM 506 NZ LYS A 34 19.549 -21.766 1.264 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.777 -18.760 -1.766 1.00 1.23 H new ATOM 0 HA LYS A 34 15.213 -21.327 -1.562 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.357 -18.937 0.238 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.230 -20.502 1.016 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.332 -19.839 -1.075 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.589 -19.656 0.649 1.00 51.52 H new ATOM 0 HD2 LYS A 34 17.021 -22.098 0.942 1.00 41.51 H new ATOM 0 HD3 LYS A 34 16.914 -22.246 -0.801 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.114 -22.890 -0.479 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.337 -21.175 -0.760 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.574 -21.915 1.171 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.370 -20.814 1.641 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.154 -22.476 1.914 1.00 11.31 H new ATOM 520 N ILE A 35 13.281 -22.350 -0.343 1.00 55.20 N ATOM 521 CA ILE A 35 12.066 -22.978 0.159 1.00 44.43 C ATOM 522 C ILE A 35 12.389 -24.071 1.172 1.00 10.53 C ATOM 523 O ILE A 35 13.164 -24.984 0.889 1.00 22.20 O ATOM 524 CB ILE A 35 11.231 -23.584 -0.986 1.00 14.03 C ATOM 525 CG1 ILE A 35 12.119 -24.428 -1.901 1.00 44.52 C ATOM 526 CG2 ILE A 35 10.538 -22.485 -1.776 1.00 21.32 C ATOM 527 CD1 ILE A 35 11.369 -25.070 -3.047 1.00 0.21 C ATOM 0 H ILE A 35 14.046 -22.999 -0.526 1.00 55.20 H new ATOM 0 HA ILE A 35 11.485 -22.195 0.647 1.00 44.43 H new ATOM 0 HB ILE A 35 10.466 -24.231 -0.556 1.00 14.03 H new ATOM 0 HG12 ILE A 35 12.913 -23.799 -2.304 1.00 44.52 H new ATOM 0 HG13 ILE A 35 12.599 -25.208 -1.310 1.00 44.52 H new ATOM 0 HG21 ILE A 35 9.952 -22.929 -2.581 1.00 21.32 H new ATOM 0 HG22 ILE A 35 9.878 -21.923 -1.115 1.00 21.32 H new ATOM 0 HG23 ILE A 35 11.286 -21.814 -2.199 1.00 21.32 H new ATOM 0 HD11 ILE A 35 12.062 -25.653 -3.654 1.00 0.21 H new ATOM 0 HD12 ILE A 35 10.593 -25.725 -2.652 1.00 0.21 H new ATOM 0 HD13 ILE A 35 10.911 -24.295 -3.662 1.00 0.21 H new ATOM 539 N TRP A 36 11.788 -23.971 2.352 1.00 74.43 N ATOM 540 CA TRP A 36 12.011 -24.953 3.407 1.00 2.44 C ATOM 541 C TRP A 36 10.687 -25.436 3.990 1.00 23.01 C ATOM 542 O TRP A 36 10.389 -26.630 3.976 1.00 70.03 O ATOM 543 CB TRP A 36 12.881 -24.354 4.514 1.00 63.04 C ATOM 544 CG TRP A 36 12.191 -23.278 5.296 1.00 72.23 C ATOM 545 CD1 TRP A 36 12.253 -21.933 5.070 1.00 55.14 C ATOM 546 CD2 TRP A 36 11.335 -23.457 6.430 1.00 31.12 C ATOM 547 NE1 TRP A 36 11.488 -21.265 5.996 1.00 10.41 N ATOM 548 CE2 TRP A 36 10.913 -22.177 6.841 1.00 53.32 C ATOM 549 CE3 TRP A 36 10.882 -24.575 7.137 1.00 55.12 C ATOM 550 CZ2 TRP A 36 10.063 -21.988 7.926 1.00 14.12 C ATOM 551 CZ3 TRP A 36 10.038 -24.384 8.215 1.00 33.34 C ATOM 552 CH2 TRP A 36 9.635 -23.099 8.601 1.00 50.25 C ATOM 0 H TRP A 36 11.143 -23.221 2.602 1.00 74.43 H new ATOM 0 HA TRP A 36 12.528 -25.808 2.970 1.00 2.44 H new ATOM 0 HB2 TRP A 36 13.188 -25.148 5.195 1.00 63.04 H new ATOM 0 HB3 TRP A 36 13.789 -23.946 4.071 1.00 63.04 H new ATOM 0 HD1 TRP A 36 12.820 -21.463 4.280 1.00 55.14 H new ATOM 0 HE1 TRP A 36 11.368 -20.253 6.046 1.00 10.41 H new ATOM 0 HE3 TRP A 36 11.186 -25.570 6.846 1.00 55.12 H new ATOM 0 HZ2 TRP A 36 9.751 -20.998 8.225 1.00 14.12 H new ATOM 0 HZ3 TRP A 36 9.683 -25.240 8.769 1.00 33.34 H new ATOM 0 HH2 TRP A 36 8.974 -22.983 9.447 1.00 50.25 H new TER 563 TRP A 36