USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 273 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+ -143:sc= 0.0184 (180deg=0) USER MOD Single : A 1 SER OG : rot 54:sc= 0.305 USER MOD Single : A 9 SER OG : rot -170:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0617 X(o=-0.062,f=-0.43) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.168 X(o=-0.17,f=-0.17) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= -0.0453 (180deg=-0.245) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0893 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 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot -141:sc= 0.597 USER MOD Single : A 34 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.094 -2.979 0.849 1.00 40.30 N ATOM 2 CA SER A 1 1.071 -3.767 0.462 1.00 22.23 C ATOM 3 C SER A 1 0.704 -4.783 -0.616 1.00 44.14 C ATOM 4 O SER A 1 0.660 -5.986 -0.359 1.00 11.14 O ATOM 5 CB SER A 1 1.656 -4.485 1.679 1.00 12.12 C ATOM 6 OG SER A 1 0.672 -5.271 2.329 1.00 3.41 O ATOM 0 H1 SER A 1 0.197 -1.998 1.036 1.00 40.30 H new ATOM 0 H2 SER A 1 -0.793 -2.992 0.079 1.00 40.30 H new ATOM 0 H3 SER A 1 -0.518 -3.384 1.708 1.00 40.30 H new ATOM 0 HA SER A 1 1.821 -3.087 0.057 1.00 22.23 H new ATOM 0 HB2 SER A 1 2.485 -5.120 1.367 1.00 12.12 H new ATOM 0 HB3 SER A 1 2.061 -3.753 2.378 1.00 12.12 H new ATOM 0 HG SER A 1 0.262 -5.882 1.682 1.00 3.41 H new ATOM 12 N GLU A 2 0.442 -4.289 -1.822 1.00 5.34 N ATOM 13 CA GLU A 2 0.078 -5.155 -2.938 1.00 10.20 C ATOM 14 C GLU A 2 1.119 -5.073 -4.051 1.00 23.23 C ATOM 15 O GLU A 2 0.798 -5.234 -5.228 1.00 11.41 O ATOM 16 CB GLU A 2 -1.298 -4.770 -3.482 1.00 4.43 C ATOM 17 CG GLU A 2 -1.487 -3.273 -3.661 1.00 63.53 C ATOM 18 CD GLU A 2 -0.586 -2.695 -4.736 1.00 51.03 C ATOM 19 OE1 GLU A 2 0.361 -1.960 -4.387 1.00 43.31 O ATOM 20 OE2 GLU A 2 -0.828 -2.981 -5.928 1.00 33.35 O1- ATOM 0 H GLU A 2 0.475 -3.296 -2.051 1.00 5.34 H new ATOM 0 HA GLU A 2 0.042 -6.181 -2.573 1.00 10.20 H new ATOM 0 HB2 GLU A 2 -1.451 -5.264 -4.442 1.00 4.43 H new ATOM 0 HB3 GLU A 2 -2.065 -5.146 -2.805 1.00 4.43 H new ATOM 0 HG2 GLU A 2 -2.527 -3.070 -3.916 1.00 63.53 H new ATOM 0 HG3 GLU A 2 -1.287 -2.770 -2.715 1.00 63.53 H new ATOM 27 N ASP A 3 2.366 -4.821 -3.669 1.00 63.24 N ATOM 28 CA ASP A 3 3.455 -4.718 -4.633 1.00 45.13 C ATOM 29 C ASP A 3 4.351 -5.951 -4.576 1.00 41.00 C ATOM 30 O ASP A 3 5.210 -6.066 -3.702 1.00 13.30 O ATOM 31 CB ASP A 3 4.282 -3.458 -4.369 1.00 74.34 C ATOM 32 CG ASP A 3 4.635 -3.295 -2.904 1.00 45.05 C ATOM 33 OD1 ASP A 3 3.779 -2.803 -2.138 1.00 21.43 O ATOM 34 OD2 ASP A 3 5.767 -3.661 -2.523 1.00 55.11 O1- ATOM 0 H ASP A 3 2.648 -4.684 -2.698 1.00 63.24 H new ATOM 0 HA ASP A 3 3.019 -4.654 -5.630 1.00 45.13 H new ATOM 0 HB2 ASP A 3 5.198 -3.498 -4.958 1.00 74.34 H new ATOM 0 HB3 ASP A 3 3.725 -2.584 -4.705 1.00 74.34 H new ATOM 39 N CYS A 4 4.143 -6.871 -5.512 1.00 63.21 N ATOM 40 CA CYS A 4 4.931 -8.097 -5.567 1.00 71.44 C ATOM 41 C CYS A 4 5.266 -8.464 -7.010 1.00 30.33 C ATOM 42 O CYS A 4 4.532 -8.118 -7.936 1.00 13.04 O ATOM 43 CB CYS A 4 4.170 -9.246 -4.901 1.00 34.24 C ATOM 44 SG CYS A 4 2.479 -9.484 -5.533 1.00 75.11 S ATOM 0 H CYS A 4 3.436 -6.791 -6.243 1.00 63.21 H new ATOM 0 HA CYS A 4 5.863 -7.926 -5.028 1.00 71.44 H new ATOM 0 HB2 CYS A 4 4.732 -10.169 -5.042 1.00 34.24 H new ATOM 0 HB3 CYS A 4 4.123 -9.062 -3.828 1.00 34.24 H new ATOM 49 N LEU A 5 6.379 -9.166 -7.193 1.00 74.35 N ATOM 50 CA LEU A 5 6.812 -9.581 -8.522 1.00 5.03 C ATOM 51 C LEU A 5 5.855 -10.612 -9.110 1.00 34.41 C ATOM 52 O LEU A 5 4.902 -11.033 -8.457 1.00 14.14 O ATOM 53 CB LEU A 5 8.227 -10.157 -8.463 1.00 35.53 C ATOM 54 CG LEU A 5 9.320 -9.205 -7.975 1.00 44.22 C ATOM 55 CD1 LEU A 5 10.517 -9.987 -7.458 1.00 44.22 C ATOM 56 CD2 LEU A 5 9.739 -8.259 -9.091 1.00 31.32 C ATOM 0 H LEU A 5 6.998 -9.460 -6.437 1.00 74.35 H new ATOM 0 HA LEU A 5 6.811 -8.703 -9.167 1.00 5.03 H new ATOM 0 HB2 LEU A 5 8.215 -11.030 -7.810 1.00 35.53 H new ATOM 0 HB3 LEU A 5 8.497 -10.508 -9.459 1.00 35.53 H new ATOM 0 HG LEU A 5 8.919 -8.611 -7.154 1.00 44.22 H new ATOM 0 HD11 LEU A 5 11.284 -9.293 -7.115 1.00 44.22 H new ATOM 0 HD12 LEU A 5 10.206 -10.623 -6.629 1.00 44.22 H new ATOM 0 HD13 LEU A 5 10.920 -10.607 -8.259 1.00 44.22 H new ATOM 0 HD21 LEU A 5 10.517 -7.589 -8.727 1.00 31.32 H new ATOM 0 HD22 LEU A 5 10.122 -8.836 -9.933 1.00 31.32 H new ATOM 0 HD23 LEU A 5 8.878 -7.674 -9.414 1.00 31.32 H new ATOM 68 N GLY A 6 6.117 -11.018 -10.349 1.00 13.12 N ATOM 69 CA GLY A 6 5.272 -11.998 -11.003 1.00 64.11 C ATOM 70 C GLY A 6 5.958 -13.340 -11.165 1.00 22.12 C ATOM 71 O GLY A 6 7.056 -13.549 -10.651 1.00 4.04 O ATOM 0 H GLY A 6 6.900 -10.685 -10.911 1.00 13.12 H new ATOM 0 HA2 GLY A 6 4.358 -12.129 -10.424 1.00 64.11 H new ATOM 0 HA3 GLY A 6 4.978 -11.623 -11.983 1.00 64.11 H new ATOM 75 N TRP A 7 5.310 -14.252 -11.882 1.00 63.31 N ATOM 76 CA TRP A 7 5.865 -15.581 -12.108 1.00 50.54 C ATOM 77 C TRP A 7 7.043 -15.522 -13.075 1.00 42.31 C ATOM 78 O TRP A 7 7.986 -16.305 -12.967 1.00 4.31 O ATOM 79 CB TRP A 7 4.787 -16.519 -12.655 1.00 22.32 C ATOM 80 CG TRP A 7 4.178 -16.041 -13.937 1.00 33.10 C ATOM 81 CD1 TRP A 7 4.660 -16.240 -15.200 1.00 4.31 C ATOM 82 CD2 TRP A 7 2.972 -15.281 -14.081 1.00 14.21 C ATOM 83 NE1 TRP A 7 3.828 -15.649 -16.119 1.00 3.11 N ATOM 84 CE2 TRP A 7 2.785 -15.055 -15.459 1.00 61.34 C ATOM 85 CE3 TRP A 7 2.032 -14.770 -13.181 1.00 20.31 C ATOM 86 CZ2 TRP A 7 1.697 -14.341 -15.955 1.00 42.14 C ATOM 87 CZ3 TRP A 7 0.954 -14.062 -13.675 1.00 42.23 C ATOM 88 CH2 TRP A 7 0.793 -13.853 -15.051 1.00 34.51 C ATOM 0 H TRP A 7 4.400 -14.095 -12.316 1.00 63.31 H new ATOM 0 HA TRP A 7 6.222 -15.966 -11.153 1.00 50.54 H new ATOM 0 HB2 TRP A 7 5.221 -17.506 -12.813 1.00 22.32 H new ATOM 0 HB3 TRP A 7 4.001 -16.632 -11.908 1.00 22.32 H new ATOM 0 HD1 TRP A 7 5.563 -16.782 -15.440 1.00 4.31 H new ATOM 0 HE1 TRP A 7 3.965 -15.652 -17.130 1.00 3.11 H new ATOM 0 HE3 TRP A 7 2.147 -14.926 -12.119 1.00 20.31 H new ATOM 0 HZ2 TRP A 7 1.571 -14.178 -17.015 1.00 42.14 H new ATOM 0 HZ3 TRP A 7 0.222 -13.662 -12.989 1.00 42.23 H new ATOM 0 HH2 TRP A 7 -0.062 -13.296 -15.405 1.00 34.51 H new ATOM 99 N ALA A 8 6.982 -14.589 -14.019 1.00 42.35 N ATOM 100 CA ALA A 8 8.045 -14.427 -15.003 1.00 21.41 C ATOM 101 C ALA A 8 8.980 -13.286 -14.617 1.00 62.40 C ATOM 102 O ALA A 8 9.438 -12.529 -15.472 1.00 64.32 O ATOM 103 CB ALA A 8 7.454 -14.182 -16.383 1.00 43.33 C ATOM 0 H ALA A 8 6.207 -13.934 -14.123 1.00 42.35 H new ATOM 0 HA ALA A 8 8.627 -15.348 -15.027 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.259 -14.063 -17.108 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.832 -15.030 -16.668 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.847 -13.277 -16.363 1.00 43.33 H new ATOM 109 N SER A 9 9.262 -13.170 -13.322 1.00 22.43 N ATOM 110 CA SER A 9 10.140 -12.119 -12.823 1.00 5.15 C ATOM 111 C SER A 9 11.391 -12.714 -12.183 1.00 0.41 C ATOM 112 O SER A 9 11.466 -13.921 -11.948 1.00 24.12 O ATOM 113 CB SER A 9 9.400 -11.247 -11.807 1.00 25.31 C ATOM 114 OG SER A 9 8.718 -10.183 -12.449 1.00 53.42 O ATOM 0 H SER A 9 8.895 -13.791 -12.601 1.00 22.43 H new ATOM 0 HA SER A 9 10.444 -11.502 -13.669 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.688 -11.856 -11.250 1.00 25.31 H new ATOM 0 HB3 SER A 9 10.109 -10.845 -11.084 1.00 25.31 H new ATOM 0 HG SER A 9 8.386 -9.553 -11.775 1.00 53.42 H new ATOM 120 N ARG A 10 12.368 -11.860 -11.902 1.00 50.11 N ATOM 121 CA ARG A 10 13.616 -12.301 -11.290 1.00 34.34 C ATOM 122 C ARG A 10 13.580 -12.102 -9.778 1.00 72.10 C ATOM 123 O ARG A 10 12.845 -11.255 -9.270 1.00 31.13 O ATOM 124 CB ARG A 10 14.800 -11.536 -11.888 1.00 33.42 C ATOM 125 CG ARG A 10 15.013 -11.804 -13.369 1.00 13.14 C ATOM 126 CD ARG A 10 15.881 -13.032 -13.593 1.00 44.41 C ATOM 127 NE ARG A 10 16.270 -13.179 -14.993 1.00 11.22 N ATOM 128 CZ ARG A 10 17.217 -14.013 -15.409 1.00 12.24 C ATOM 129 NH1 ARG A 10 17.867 -14.771 -14.538 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 17.513 -14.090 -16.700 1.00 12.20 N ATOM 0 H ARG A 10 12.320 -10.858 -12.088 1.00 50.11 H new ATOM 0 HA ARG A 10 13.737 -13.364 -11.496 1.00 34.34 H new ATOM 0 HB2 ARG A 10 14.644 -10.468 -11.740 1.00 33.42 H new ATOM 0 HB3 ARG A 10 15.706 -11.804 -11.345 1.00 33.42 H new ATOM 0 HG2 ARG A 10 14.049 -11.945 -13.857 1.00 13.14 H new ATOM 0 HG3 ARG A 10 15.481 -10.936 -13.833 1.00 13.14 H new ATOM 0 HD2 ARG A 10 16.775 -12.962 -12.974 1.00 44.41 H new ATOM 0 HD3 ARG A 10 15.340 -13.922 -13.272 1.00 44.41 H new ATOM 0 HE ARG A 10 15.788 -12.610 -15.689 1.00 11.22 H new ATOM 0 HH11 ARG A 10 17.641 -14.715 -13.545 1.00 61.42 H new ATOM 0 HH12 ARG A 10 18.593 -15.410 -14.861 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.014 -13.509 -17.373 1.00 12.20 H new ATOM 0 HH22 ARG A 10 18.240 -14.730 -17.019 1.00 12.20 H new ATOM 144 N CYS A 11 14.377 -12.889 -9.064 1.00 65.31 N ATOM 145 CA CYS A 11 14.437 -12.802 -7.610 1.00 73.31 C ATOM 146 C CYS A 11 15.577 -13.655 -7.060 1.00 31.33 C ATOM 147 O CYS A 11 16.128 -14.501 -7.764 1.00 31.22 O ATOM 148 CB CYS A 11 13.109 -13.249 -6.997 1.00 34.22 C ATOM 149 SG CYS A 11 12.802 -15.041 -7.114 1.00 75.14 S ATOM 0 H CYS A 11 14.991 -13.595 -9.469 1.00 65.31 H new ATOM 0 HA CYS A 11 14.623 -11.762 -7.340 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.088 -12.955 -5.947 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.296 -12.719 -7.492 1.00 34.22 H new ATOM 154 N SER A 12 15.924 -13.426 -5.798 1.00 0.14 N ATOM 155 CA SER A 12 17.000 -14.170 -5.153 1.00 52.12 C ATOM 156 C SER A 12 16.491 -14.895 -3.912 1.00 40.24 C ATOM 157 O SER A 12 15.446 -14.563 -3.352 1.00 64.52 O ATOM 158 CB SER A 12 18.144 -13.227 -4.775 1.00 31.51 C ATOM 159 OG SER A 12 19.066 -13.090 -5.842 1.00 44.41 O ATOM 0 H SER A 12 15.476 -12.731 -5.201 1.00 0.14 H new ATOM 0 HA SER A 12 17.370 -14.913 -5.859 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.741 -12.249 -4.511 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.658 -13.609 -3.893 1.00 31.51 H new ATOM 0 HG SER A 12 19.786 -12.481 -5.576 1.00 44.41 H new ATOM 165 N PRO A 13 17.247 -15.911 -3.470 1.00 24.32 N ATOM 166 CA PRO A 13 16.894 -16.705 -2.290 1.00 60.42 C ATOM 167 C PRO A 13 17.030 -15.912 -0.995 1.00 71.01 C ATOM 168 O PRO A 13 16.376 -16.215 0.003 1.00 74.03 O ATOM 169 CB PRO A 13 17.904 -17.856 -2.320 1.00 4.45 C ATOM 170 CG PRO A 13 19.071 -17.314 -3.070 1.00 53.31 C ATOM 171 CD PRO A 13 18.505 -16.362 -4.088 1.00 1.04 C ATOM 0 HA PRO A 13 15.854 -17.031 -2.316 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.187 -18.161 -1.313 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.489 -18.735 -2.814 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.762 -16.803 -2.400 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.630 -18.115 -3.554 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.181 -15.528 -4.278 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.329 -16.854 -5.044 1.00 1.04 H new ATOM 179 N LYS A 14 17.883 -14.894 -1.017 1.00 72.01 N ATOM 180 CA LYS A 14 18.105 -14.055 0.154 1.00 72.32 C ATOM 181 C LYS A 14 17.040 -12.967 0.254 1.00 63.30 C ATOM 182 O LYS A 14 16.606 -12.609 1.347 1.00 12.54 O ATOM 183 CB LYS A 14 19.495 -13.417 0.096 1.00 14.54 C ATOM 184 CG LYS A 14 19.671 -12.447 -1.060 1.00 61.00 C ATOM 185 CD LYS A 14 21.126 -12.350 -1.490 1.00 45.10 C ATOM 186 CE LYS A 14 21.315 -11.311 -2.585 1.00 32.43 C ATOM 187 NZ LYS A 14 22.743 -11.187 -2.991 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.433 -14.630 -1.835 1.00 72.01 H new ATOM 0 HA LYS A 14 18.039 -14.688 1.039 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.684 -12.892 1.032 1.00 14.54 H new ATOM 0 HB3 LYS A 14 20.244 -14.205 0.016 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.062 -12.771 -1.904 1.00 61.00 H new ATOM 0 HG3 LYS A 14 19.311 -11.461 -0.767 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.744 -12.091 -0.630 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.467 -13.322 -1.846 1.00 45.10 H new ATOM 0 HE2 LYS A 14 20.713 -11.583 -3.452 1.00 32.43 H new ATOM 0 HE3 LYS A 14 20.951 -10.345 -2.236 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 22.830 -10.469 -3.739 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 23.314 -10.902 -2.170 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 23.083 -12.103 -3.348 1.00 64.13 H new ATOM 201 N ASN A 15 16.623 -12.446 -0.896 1.00 73.33 N ATOM 202 CA ASN A 15 15.608 -11.400 -0.938 1.00 14.32 C ATOM 203 C ASN A 15 14.493 -11.763 -1.914 1.00 31.45 C ATOM 204 O ASN A 15 14.382 -11.178 -2.992 1.00 73.52 O ATOM 205 CB ASN A 15 16.237 -10.065 -1.339 1.00 20.35 C ATOM 206 CG ASN A 15 17.011 -9.425 -0.202 1.00 54.24 C ATOM 207 OD1 ASN A 15 18.224 -9.238 -0.289 1.00 4.04 O ATOM 208 ND2 ASN A 15 16.308 -9.086 0.873 1.00 75.12 N ATOM 0 H ASN A 15 16.973 -12.731 -1.811 1.00 73.33 H new ATOM 0 HA ASN A 15 15.178 -11.306 0.059 1.00 14.32 H new ATOM 0 HB2 ASN A 15 16.904 -10.221 -2.186 1.00 20.35 H new ATOM 0 HB3 ASN A 15 15.454 -9.383 -1.671 1.00 20.35 H new ATOM 0 HD21 ASN A 15 16.773 -8.652 1.670 1.00 75.12 H new ATOM 0 HD22 ASN A 15 15.303 -9.260 0.901 1.00 75.12 H new ATOM 215 N ASP A 16 13.668 -12.731 -1.528 1.00 24.31 N ATOM 216 CA ASP A 16 12.561 -13.172 -2.368 1.00 0.44 C ATOM 217 C ASP A 16 11.303 -12.359 -2.079 1.00 51.11 C ATOM 218 O ASP A 16 10.674 -12.518 -1.032 1.00 12.13 O ATOM 219 CB ASP A 16 12.284 -14.659 -2.146 1.00 11.43 C ATOM 220 CG ASP A 16 10.939 -15.087 -2.701 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.217 -15.829 -2.001 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.608 -14.680 -3.834 1.00 42.24 O1- ATOM 0 H ASP A 16 13.745 -13.225 -0.639 1.00 24.31 H new ATOM 0 HA ASP A 16 12.843 -13.015 -3.409 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.072 -15.247 -2.617 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.319 -14.877 -1.079 1.00 11.43 H new ATOM 227 N LYS A 17 10.941 -11.485 -3.012 1.00 23.35 N ATOM 228 CA LYS A 17 9.759 -10.646 -2.859 1.00 42.15 C ATOM 229 C LYS A 17 8.763 -10.897 -3.987 1.00 51.55 C ATOM 230 O LYS A 17 8.387 -9.977 -4.713 1.00 62.31 O ATOM 231 CB LYS A 17 10.156 -9.168 -2.835 1.00 23.24 C ATOM 232 CG LYS A 17 10.952 -8.733 -4.054 1.00 75.45 C ATOM 233 CD LYS A 17 12.445 -8.916 -3.839 1.00 63.25 C ATOM 234 CE LYS A 17 13.251 -7.890 -4.620 1.00 34.24 C ATOM 235 NZ LYS A 17 13.316 -6.581 -3.913 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.451 -11.339 -3.884 1.00 23.35 H new ATOM 0 HA LYS A 17 9.282 -10.903 -1.913 1.00 42.15 H new ATOM 0 HB2 LYS A 17 9.255 -8.559 -2.764 1.00 23.24 H new ATOM 0 HB3 LYS A 17 10.744 -8.973 -1.938 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.635 -9.311 -4.922 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.741 -7.686 -4.273 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.674 -8.828 -2.777 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.737 -9.920 -4.146 1.00 63.25 H new ATOM 0 HE2 LYS A 17 14.261 -8.267 -4.780 1.00 34.24 H new ATOM 0 HE3 LYS A 17 12.804 -7.749 -5.604 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.874 -5.909 -4.477 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.354 -6.209 -3.783 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 13.766 -6.710 -2.984 1.00 14.50 H new ATOM 249 N CYS A 18 8.339 -12.149 -4.128 1.00 5.25 N ATOM 250 CA CYS A 18 7.386 -12.522 -5.166 1.00 75.04 C ATOM 251 C CYS A 18 6.016 -12.824 -4.564 1.00 70.24 C ATOM 252 O CYS A 18 5.905 -13.170 -3.387 1.00 33.01 O ATOM 253 CB CYS A 18 7.895 -13.739 -5.940 1.00 20.31 C ATOM 254 SG CYS A 18 9.557 -13.525 -6.654 1.00 55.44 S ATOM 0 H CYS A 18 8.641 -12.923 -3.536 1.00 5.25 H new ATOM 0 HA CYS A 18 7.284 -11.680 -5.851 1.00 75.04 H new ATOM 0 HB2 CYS A 18 7.906 -14.601 -5.273 1.00 20.31 H new ATOM 0 HB3 CYS A 18 7.193 -13.965 -6.743 1.00 20.31 H new ATOM 259 N CYS A 19 4.975 -12.690 -5.380 1.00 73.24 N ATOM 260 CA CYS A 19 3.613 -12.948 -4.930 1.00 63.43 C ATOM 261 C CYS A 19 3.508 -14.319 -4.269 1.00 52.23 C ATOM 262 O CYS A 19 4.354 -15.194 -4.460 1.00 22.54 O ATOM 263 CB CYS A 19 2.641 -12.861 -6.108 1.00 61.42 C ATOM 264 SG CYS A 19 1.978 -11.191 -6.405 1.00 33.31 S ATOM 0 H CYS A 19 5.049 -12.404 -6.356 1.00 73.24 H new ATOM 0 HA CYS A 19 3.350 -12.189 -4.193 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.148 -13.204 -7.010 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.810 -13.544 -5.930 1.00 61.42 H new ATOM 269 N PRO A 20 2.447 -14.511 -3.472 1.00 55.32 N ATOM 270 CA PRO A 20 2.205 -15.775 -2.767 1.00 64.03 C ATOM 271 C PRO A 20 1.822 -16.904 -3.716 1.00 53.22 C ATOM 272 O PRO A 20 1.643 -16.687 -4.914 1.00 4.23 O ATOM 273 CB PRO A 20 1.039 -15.441 -1.833 1.00 1.15 C ATOM 274 CG PRO A 20 0.336 -14.308 -2.496 1.00 72.13 C ATOM 275 CD PRO A 20 1.401 -13.513 -3.198 1.00 53.44 C ATOM 0 HA PRO A 20 3.096 -16.131 -2.249 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.377 -16.297 -1.705 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.394 -15.161 -0.841 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.409 -14.672 -3.203 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.191 -13.694 -1.765 1.00 72.13 H new ATOM 0 HD2 PRO A 20 1.026 -13.062 -4.117 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.774 -12.701 -2.573 1.00 53.44 H new ATOM 283 N ASN A 21 1.697 -18.111 -3.173 1.00 0.34 N ATOM 284 CA ASN A 21 1.335 -19.276 -3.973 1.00 31.11 C ATOM 285 C ASN A 21 2.396 -19.561 -5.030 1.00 11.01 C ATOM 286 O ASN A 21 2.107 -20.147 -6.073 1.00 61.11 O ATOM 287 CB ASN A 21 -0.023 -19.058 -4.642 1.00 21.30 C ATOM 288 CG ASN A 21 -1.013 -18.358 -3.731 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.419 -18.902 -2.704 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.405 -17.145 -4.102 1.00 70.15 N ATOM 0 H ASN A 21 1.841 -18.308 -2.183 1.00 0.34 H new ATOM 0 HA ASN A 21 1.271 -20.137 -3.308 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.113 -18.467 -5.548 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.433 -20.021 -4.947 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.069 -16.626 -3.527 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.042 -16.733 -4.962 1.00 70.15 H new ATOM 297 N TYR A 22 3.626 -19.143 -4.753 1.00 51.04 N ATOM 298 CA TYR A 22 4.732 -19.352 -5.681 1.00 1.12 C ATOM 299 C TYR A 22 5.954 -19.909 -4.956 1.00 52.41 C ATOM 300 O TYR A 22 5.911 -20.175 -3.755 1.00 62.51 O ATOM 301 CB TYR A 22 5.092 -18.041 -6.381 1.00 61.10 C ATOM 302 CG TYR A 22 4.078 -17.607 -7.414 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.609 -18.498 -8.372 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.589 -16.307 -7.434 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.682 -18.106 -9.320 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.662 -15.906 -8.377 1.00 21.41 C ATOM 307 CZ TYR A 22 2.211 -16.810 -9.317 1.00 34.11 C ATOM 308 OH TYR A 22 1.288 -16.414 -10.258 1.00 55.13 O ATOM 0 H TYR A 22 3.883 -18.657 -3.894 1.00 51.04 H new ATOM 0 HA TYR A 22 4.414 -20.079 -6.428 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.194 -17.255 -5.632 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.064 -18.151 -6.862 1.00 61.10 H new ATOM 0 HD1 TYR A 22 3.975 -19.514 -8.376 1.00 3.31 H new ATOM 0 HD2 TYR A 22 3.940 -15.597 -6.699 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.329 -18.811 -10.058 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.293 -14.891 -8.378 1.00 21.41 H new ATOM 0 HH TYR A 22 1.060 -15.472 -10.116 1.00 55.13 H new ATOM 318 N LYS A 23 7.045 -20.079 -5.696 1.00 54.25 N ATOM 319 CA LYS A 23 8.281 -20.601 -5.126 1.00 45.31 C ATOM 320 C LYS A 23 9.494 -20.073 -5.885 1.00 22.33 C ATOM 321 O LYS A 23 9.755 -20.476 -7.019 1.00 40.30 O ATOM 322 CB LYS A 23 8.274 -22.131 -5.155 1.00 73.10 C ATOM 323 CG LYS A 23 9.072 -22.764 -4.028 1.00 15.21 C ATOM 324 CD LYS A 23 10.558 -22.484 -4.170 1.00 24.44 C ATOM 325 CE LYS A 23 11.356 -23.125 -3.045 1.00 3.21 C ATOM 326 NZ LYS A 23 10.942 -22.615 -1.710 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.098 -19.863 -6.691 1.00 54.25 H new ATOM 0 HA LYS A 23 8.346 -20.264 -4.091 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.244 -22.482 -5.101 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.677 -22.470 -6.109 1.00 73.10 H new ATOM 0 HG2 LYS A 23 8.719 -22.380 -3.071 1.00 15.21 H new ATOM 0 HG3 LYS A 23 8.903 -23.841 -4.022 1.00 15.21 H new ATOM 0 HD2 LYS A 23 10.911 -22.863 -5.129 1.00 24.44 H new ATOM 0 HD3 LYS A 23 10.728 -21.407 -4.170 1.00 24.44 H new ATOM 0 HE2 LYS A 23 11.224 -24.207 -3.077 1.00 3.21 H new ATOM 0 HE3 LYS A 23 12.418 -22.929 -3.195 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 11.643 -22.901 -0.997 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 10.880 -21.577 -1.739 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.013 -23.010 -1.460 1.00 45.31 H new ATOM 340 N CYS A 24 10.236 -19.171 -5.251 1.00 62.15 N ATOM 341 CA CYS A 24 11.423 -18.588 -5.865 1.00 54.24 C ATOM 342 C CYS A 24 12.438 -19.671 -6.221 1.00 11.13 C ATOM 343 O CYS A 24 12.867 -20.441 -5.362 1.00 75.22 O ATOM 344 CB CYS A 24 12.061 -17.565 -4.923 1.00 41.15 C ATOM 345 SG CYS A 24 13.303 -16.495 -5.716 1.00 25.54 S ATOM 0 H CYS A 24 10.036 -18.828 -4.312 1.00 62.15 H new ATOM 0 HA CYS A 24 11.117 -18.085 -6.782 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.276 -16.939 -4.499 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.530 -18.094 -4.093 1.00 41.15 H new ATOM 350 N SER A 25 12.818 -19.722 -7.493 1.00 32.52 N ATOM 351 CA SER A 25 13.780 -20.711 -7.965 1.00 1.12 C ATOM 352 C SER A 25 15.189 -20.126 -7.999 1.00 34.44 C ATOM 353 O SER A 25 15.488 -19.242 -8.801 1.00 4.33 O ATOM 354 CB SER A 25 13.391 -21.210 -9.358 1.00 12.42 C ATOM 355 OG SER A 25 14.369 -22.094 -9.875 1.00 23.12 O ATOM 0 H SER A 25 12.474 -19.090 -8.216 1.00 32.52 H new ATOM 0 HA SER A 25 13.769 -21.550 -7.270 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.427 -21.717 -9.310 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.271 -20.361 -10.031 1.00 12.42 H new ATOM 0 HG SER A 25 14.096 -22.400 -10.765 1.00 23.12 H new ATOM 361 N SER A 26 16.051 -20.626 -7.119 1.00 52.34 N ATOM 362 CA SER A 26 17.429 -20.151 -7.045 1.00 21.21 C ATOM 363 C SER A 26 18.223 -20.594 -8.269 1.00 34.35 C ATOM 364 O SER A 26 19.310 -20.083 -8.537 1.00 13.44 O ATOM 365 CB SER A 26 18.101 -20.670 -5.771 1.00 74.32 C ATOM 366 OG SER A 26 17.229 -20.570 -4.658 1.00 45.15 O ATOM 0 H SER A 26 15.820 -21.359 -6.448 1.00 52.34 H new ATOM 0 HA SER A 26 17.411 -19.061 -7.021 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.400 -21.709 -5.911 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.010 -20.100 -5.577 1.00 74.32 H new ATOM 0 HG SER A 26 17.681 -20.909 -3.857 1.00 45.15 H new ATOM 372 N LYS A 27 17.673 -21.550 -9.009 1.00 3.33 N ATOM 373 CA LYS A 27 18.327 -22.063 -10.208 1.00 11.51 C ATOM 374 C LYS A 27 18.422 -20.983 -11.281 1.00 70.43 C ATOM 375 O LYS A 27 19.514 -20.631 -11.725 1.00 4.43 O ATOM 376 CB LYS A 27 17.564 -23.273 -10.752 1.00 73.31 C ATOM 377 CG LYS A 27 18.044 -24.599 -10.187 1.00 63.31 C ATOM 378 CD LYS A 27 17.737 -24.717 -8.704 1.00 11.12 C ATOM 379 CE LYS A 27 18.422 -25.926 -8.088 1.00 54.41 C ATOM 380 NZ LYS A 27 18.275 -25.952 -6.605 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.775 -21.986 -8.800 1.00 3.33 H new ATOM 0 HA LYS A 27 19.337 -22.370 -9.937 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.504 -23.154 -10.528 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.660 -23.294 -11.838 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.567 -25.419 -10.725 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.118 -24.696 -10.346 1.00 63.31 H new ATOM 0 HD2 LYS A 27 18.063 -23.812 -8.191 1.00 11.12 H new ATOM 0 HD3 LYS A 27 16.659 -24.795 -8.559 1.00 11.12 H new ATOM 0 HE2 LYS A 27 17.999 -26.837 -8.511 1.00 54.41 H new ATOM 0 HE3 LYS A 27 19.481 -25.915 -8.348 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 18.756 -26.791 -6.223 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 18.701 -25.094 -6.199 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 17.266 -25.988 -6.357 1.00 44.32 H new ATOM 394 N ASP A 28 17.271 -20.462 -11.692 1.00 70.12 N ATOM 395 CA ASP A 28 17.225 -19.421 -12.711 1.00 12.34 C ATOM 396 C ASP A 28 16.898 -18.066 -12.090 1.00 30.23 C ATOM 397 O ASP A 28 16.608 -17.100 -12.797 1.00 2.20 O ATOM 398 CB ASP A 28 16.187 -19.769 -13.780 1.00 23.31 C ATOM 399 CG ASP A 28 16.824 -20.236 -15.074 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.606 -19.461 -15.664 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.539 -21.376 -15.498 1.00 74.32 O1- ATOM 0 H ASP A 28 16.358 -20.744 -11.335 1.00 70.12 H new ATOM 0 HA ASP A 28 18.209 -19.360 -13.176 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.527 -20.549 -13.401 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.567 -18.895 -13.978 1.00 23.31 H new ATOM 406 N LEU A 29 16.946 -18.002 -10.763 1.00 12.24 N ATOM 407 CA LEU A 29 16.654 -16.766 -10.046 1.00 14.53 C ATOM 408 C LEU A 29 15.321 -16.178 -10.495 1.00 31.13 C ATOM 409 O LEU A 29 15.194 -14.966 -10.673 1.00 63.14 O ATOM 410 CB LEU A 29 17.774 -15.748 -10.267 1.00 14.51 C ATOM 411 CG LEU A 29 19.188 -16.222 -9.931 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.221 -15.245 -10.470 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.349 -16.396 -8.428 1.00 71.40 C ATOM 0 H LEU A 29 17.184 -18.791 -10.163 1.00 12.24 H new ATOM 0 HA LEU A 29 16.588 -16.999 -8.983 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.755 -15.438 -11.312 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.557 -14.863 -9.668 1.00 14.51 H new ATOM 0 HG LEU A 29 19.349 -17.189 -10.408 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.221 -15.599 -10.221 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.121 -15.171 -11.553 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.062 -14.264 -10.023 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.362 -16.734 -8.207 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.168 -15.444 -7.930 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.633 -17.135 -8.069 1.00 71.40 H new ATOM 425 N TRP A 30 14.329 -17.043 -10.674 1.00 32.21 N ATOM 426 CA TRP A 30 13.003 -16.608 -11.100 1.00 53.11 C ATOM 427 C TRP A 30 11.917 -17.271 -10.260 1.00 14.33 C ATOM 428 O TRP A 30 12.084 -18.395 -9.787 1.00 3.31 O ATOM 429 CB TRP A 30 12.789 -16.932 -12.580 1.00 44.30 C ATOM 430 CG TRP A 30 12.526 -18.384 -12.839 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.302 -19.439 -12.451 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.411 -18.941 -13.543 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.736 -20.618 -12.873 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.575 -20.339 -13.544 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.289 -18.395 -14.171 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.660 -21.196 -14.150 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.381 -19.245 -14.773 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.571 -20.634 -14.758 1.00 2.33 C ATOM 0 H TRP A 30 14.417 -18.049 -10.531 1.00 32.21 H new ATOM 0 HA TRP A 30 12.938 -15.529 -10.958 1.00 53.11 H new ATOM 0 HB2 TRP A 30 11.950 -16.346 -12.955 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.670 -16.624 -13.143 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.224 -19.358 -11.895 1.00 70.05 H new ATOM 0 HE1 TRP A 30 13.119 -21.550 -12.713 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.134 -17.326 -14.186 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.805 -22.266 -14.140 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.511 -18.833 -15.263 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.843 -21.273 -15.236 1.00 2.33 H new ATOM 449 N CYS A 31 10.804 -16.567 -10.079 1.00 52.24 N ATOM 450 CA CYS A 31 9.690 -17.087 -9.295 1.00 15.54 C ATOM 451 C CYS A 31 8.998 -18.232 -10.028 1.00 65.10 C ATOM 452 O CYS A 31 8.345 -18.025 -11.051 1.00 65.15 O ATOM 453 CB CYS A 31 8.684 -15.973 -9.000 1.00 31.53 C ATOM 454 SG CYS A 31 9.438 -14.432 -8.387 1.00 20.04 S ATOM 0 H CYS A 31 10.650 -15.635 -10.465 1.00 52.24 H new ATOM 0 HA CYS A 31 10.086 -17.468 -8.354 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.124 -15.754 -9.909 1.00 31.53 H new ATOM 0 HB3 CYS A 31 7.967 -16.332 -8.262 1.00 31.53 H new ATOM 459 N LYS A 32 9.144 -19.441 -9.496 1.00 72.54 N ATOM 460 CA LYS A 32 8.532 -20.621 -10.096 1.00 32.34 C ATOM 461 C LYS A 32 7.134 -20.855 -9.533 1.00 33.23 C ATOM 462 O LYS A 32 6.748 -20.251 -8.531 1.00 31.12 O ATOM 463 CB LYS A 32 9.405 -21.853 -9.854 1.00 55.02 C ATOM 464 CG LYS A 32 10.364 -22.154 -10.992 1.00 75.53 C ATOM 465 CD LYS A 32 11.094 -23.469 -10.774 1.00 62.23 C ATOM 466 CE LYS A 32 10.268 -24.651 -11.254 1.00 11.23 C ATOM 467 NZ LYS A 32 11.031 -25.928 -11.180 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.681 -19.629 -8.650 1.00 72.54 H new ATOM 0 HA LYS A 32 8.448 -20.450 -11.169 1.00 32.34 H new ATOM 0 HB2 LYS A 32 9.977 -21.708 -8.937 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.761 -22.718 -9.695 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.813 -22.194 -11.932 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.089 -21.345 -11.082 1.00 75.53 H new ATOM 0 HD2 LYS A 32 12.046 -23.450 -11.304 1.00 62.23 H new ATOM 0 HD3 LYS A 32 11.321 -23.589 -9.715 1.00 62.23 H new ATOM 0 HE2 LYS A 32 9.365 -24.732 -10.649 1.00 11.23 H new ATOM 0 HE3 LYS A 32 9.949 -24.478 -12.282 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 10.433 -26.710 -11.516 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 11.880 -25.860 -11.777 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 11.314 -26.107 -10.195 1.00 60.44 H new ATOM 481 N TYR A 33 6.380 -21.738 -10.180 1.00 42.53 N ATOM 482 CA TYR A 33 5.026 -22.051 -9.743 1.00 13.01 C ATOM 483 C TYR A 33 5.040 -23.076 -8.613 1.00 25.31 C ATOM 484 O TYR A 33 5.616 -24.156 -8.745 1.00 63.32 O ATOM 485 CB TYR A 33 4.198 -22.582 -10.916 1.00 71.53 C ATOM 486 CG TYR A 33 4.352 -21.769 -12.181 1.00 65.34 C ATOM 487 CD1 TYR A 33 5.236 -22.160 -13.179 1.00 51.22 C ATOM 488 CD2 TYR A 33 3.611 -20.610 -12.379 1.00 3.42 C ATOM 489 CE1 TYR A 33 5.380 -21.419 -14.336 1.00 54.04 C ATOM 490 CE2 TYR A 33 3.747 -19.863 -13.534 1.00 30.42 C ATOM 491 CZ TYR A 33 4.633 -20.272 -14.510 1.00 65.33 C ATOM 492 OH TYR A 33 4.772 -19.532 -15.661 1.00 74.12 O ATOM 0 H TYR A 33 6.685 -22.249 -11.009 1.00 42.53 H new ATOM 0 HA TYR A 33 4.572 -21.133 -9.371 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.489 -23.613 -11.119 1.00 71.53 H new ATOM 0 HB3 TYR A 33 3.146 -22.598 -10.630 1.00 71.53 H new ATOM 0 HD1 TYR A 33 5.821 -23.059 -13.048 1.00 51.22 H new ATOM 0 HD2 TYR A 33 2.917 -20.287 -11.617 1.00 3.42 H new ATOM 0 HE1 TYR A 33 6.074 -21.736 -15.101 1.00 54.04 H new ATOM 0 HE2 TYR A 33 3.163 -18.965 -13.672 1.00 30.42 H new ATOM 0 HH TYR A 33 4.728 -18.577 -15.444 1.00 74.12 H new ATOM 502 N LYS A 34 4.403 -22.729 -7.500 1.00 22.44 N ATOM 503 CA LYS A 34 4.340 -23.616 -6.345 1.00 71.11 C ATOM 504 C LYS A 34 3.539 -24.873 -6.668 1.00 61.33 C ATOM 505 O LYS A 34 3.757 -25.929 -6.074 1.00 34.10 O ATOM 506 CB LYS A 34 3.711 -22.892 -5.152 1.00 63.35 C ATOM 507 CG LYS A 34 4.282 -23.319 -3.811 1.00 74.42 C ATOM 508 CD LYS A 34 3.483 -22.742 -2.656 1.00 23.11 C ATOM 509 CE LYS A 34 2.195 -23.519 -2.425 1.00 40.44 C ATOM 510 NZ LYS A 34 2.444 -24.812 -1.731 1.00 14.12 N1+ ATOM 0 H LYS A 34 3.922 -21.838 -7.373 1.00 22.44 H new ATOM 0 HA LYS A 34 5.358 -23.909 -6.089 1.00 71.11 H new ATOM 0 HB2 LYS A 34 3.854 -21.818 -5.273 1.00 63.35 H new ATOM 0 HB3 LYS A 34 2.636 -23.073 -5.154 1.00 63.35 H new ATOM 0 HG2 LYS A 34 4.284 -24.407 -3.745 1.00 74.42 H new ATOM 0 HG3 LYS A 34 5.319 -22.993 -3.736 1.00 74.42 H new ATOM 0 HD2 LYS A 34 4.088 -22.760 -1.749 1.00 23.11 H new ATOM 0 HD3 LYS A 34 3.247 -21.698 -2.861 1.00 23.11 H new ATOM 0 HE2 LYS A 34 1.508 -22.915 -1.832 1.00 40.44 H new ATOM 0 HE3 LYS A 34 1.709 -23.708 -3.382 1.00 40.44 H new ATOM 0 HZ1 LYS A 34 1.536 -25.255 -1.487 1.00 14.12 H new ATOM 0 HZ2 LYS A 34 2.981 -25.445 -2.358 1.00 14.12 H new ATOM 0 HZ3 LYS A 34 2.990 -24.640 -0.863 1.00 14.12 H new ATOM 524 N ILE A 35 2.614 -24.753 -7.615 1.00 74.33 N ATOM 525 CA ILE A 35 1.784 -25.881 -8.018 1.00 41.21 C ATOM 526 C ILE A 35 2.614 -26.953 -8.716 1.00 13.22 C ATOM 527 O ILE A 35 3.749 -26.707 -9.122 1.00 64.34 O ATOM 528 CB ILE A 35 0.647 -25.436 -8.957 1.00 4.04 C ATOM 529 CG1 ILE A 35 1.210 -24.622 -10.124 1.00 51.21 C ATOM 530 CG2 ILE A 35 -0.387 -24.627 -8.190 1.00 50.14 C ATOM 531 CD1 ILE A 35 0.257 -24.505 -11.293 1.00 21.34 C ATOM 0 H ILE A 35 2.421 -23.886 -8.117 1.00 74.33 H new ATOM 0 HA ILE A 35 1.351 -26.295 -7.107 1.00 41.21 H new ATOM 0 HB ILE A 35 0.159 -26.324 -9.359 1.00 4.04 H new ATOM 0 HG12 ILE A 35 1.464 -23.623 -9.771 1.00 51.21 H new ATOM 0 HG13 ILE A 35 2.136 -25.084 -10.465 1.00 51.21 H new ATOM 0 HG21 ILE A 35 -1.184 -24.320 -8.867 1.00 50.14 H new ATOM 0 HG22 ILE A 35 -0.806 -25.237 -7.390 1.00 50.14 H new ATOM 0 HG23 ILE A 35 0.087 -23.743 -7.762 1.00 50.14 H new ATOM 0 HD11 ILE A 35 0.721 -23.915 -12.083 1.00 21.34 H new ATOM 0 HD12 ILE A 35 0.023 -25.500 -11.672 1.00 21.34 H new ATOM 0 HD13 ILE A 35 -0.661 -24.016 -10.967 1.00 21.34 H new ATOM 543 N TRP A 36 2.040 -28.143 -8.851 1.00 0.52 N ATOM 544 CA TRP A 36 2.726 -29.253 -9.503 1.00 12.24 C ATOM 545 C TRP A 36 1.729 -30.194 -10.168 1.00 54.20 C ATOM 546 O TRP A 36 0.707 -30.550 -9.580 1.00 54.23 O ATOM 547 CB TRP A 36 3.572 -30.023 -8.486 1.00 60.11 C ATOM 548 CG TRP A 36 2.759 -30.868 -7.555 1.00 60.44 C ATOM 549 CD1 TRP A 36 1.822 -30.433 -6.659 1.00 14.53 C ATOM 550 CD2 TRP A 36 2.809 -32.292 -7.424 1.00 42.44 C ATOM 551 NE1 TRP A 36 1.288 -31.502 -5.981 1.00 13.11 N ATOM 552 CE2 TRP A 36 1.876 -32.654 -6.431 1.00 53.23 C ATOM 553 CE3 TRP A 36 3.550 -33.298 -8.050 1.00 73.23 C ATOM 554 CZ2 TRP A 36 1.669 -33.977 -6.053 1.00 12.44 C ATOM 555 CZ3 TRP A 36 3.343 -34.611 -7.672 1.00 34.21 C ATOM 556 CH2 TRP A 36 2.408 -34.941 -6.682 1.00 14.31 C ATOM 0 H TRP A 36 1.102 -28.364 -8.518 1.00 0.52 H new ATOM 0 HA TRP A 36 3.379 -28.842 -10.273 1.00 12.24 H new ATOM 0 HB2 TRP A 36 4.278 -30.659 -9.019 1.00 60.11 H new ATOM 0 HB3 TRP A 36 4.159 -29.314 -7.902 1.00 60.11 H new ATOM 0 HD1 TRP A 36 1.543 -29.401 -6.507 1.00 14.53 H new ATOM 0 HE1 TRP A 36 0.570 -31.447 -5.259 1.00 13.11 H new ATOM 0 HE3 TRP A 36 4.272 -33.054 -8.816 1.00 73.23 H new ATOM 0 HZ2 TRP A 36 0.950 -34.234 -5.289 1.00 12.44 H new ATOM 0 HZ3 TRP A 36 3.912 -35.396 -8.148 1.00 34.21 H new ATOM 0 HH2 TRP A 36 2.268 -35.977 -6.410 1.00 14.31 H new TER 567 TRP A 36