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 Set 1.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 14 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.155) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 160:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -2.55 K(o=-2.6,f=-9.8!) USER MOD Single : A 17 LYS NZ :NH3+ -153:sc= -0.142 (180deg=-0.6) USER MOD Single : A 21 ASN : amide:sc= -0.0222 X(o=-0.022,f=-0.022) 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= -0.0223 USER MOD Single : A 26 SER OG : rot 180:sc= -0.127 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 -45:sc= 2.01 USER MOD Single : A 34 LYS NZ :NH3+ -132:sc= -0.109 (180deg=-0.535) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.771 -2.648 -5.644 1.00 40.30 N ATOM 2 CA SER A 1 -2.334 -2.230 -4.318 1.00 22.23 C ATOM 3 C SER A 1 -1.136 -3.055 -3.856 1.00 44.14 C ATOM 4 O SER A 1 -0.087 -2.509 -3.517 1.00 11.14 O ATOM 5 CB SER A 1 -3.479 -2.366 -3.313 1.00 12.12 C ATOM 6 OG SER A 1 -3.133 -1.794 -2.064 1.00 3.41 O ATOM 0 H1 SER A 1 -3.587 -2.074 -5.938 1.00 40.30 H new ATOM 0 H2 SER A 1 -1.994 -2.518 -6.323 1.00 40.30 H new ATOM 0 H3 SER A 1 -3.045 -3.651 -5.619 1.00 40.30 H new ATOM 0 HA SER A 1 -2.033 -1.184 -4.375 1.00 22.23 H new ATOM 0 HB2 SER A 1 -4.371 -1.878 -3.705 1.00 12.12 H new ATOM 0 HB3 SER A 1 -3.725 -3.419 -3.178 1.00 12.12 H new ATOM 0 HG SER A 1 -3.882 -1.893 -1.440 1.00 3.41 H new ATOM 12 N GLU A 2 -1.302 -4.373 -3.846 1.00 5.34 N ATOM 13 CA GLU A 2 -0.235 -5.275 -3.424 1.00 10.20 C ATOM 14 C GLU A 2 1.015 -5.073 -4.277 1.00 23.23 C ATOM 15 O GLU A 2 0.939 -5.017 -5.504 1.00 11.41 O ATOM 16 CB GLU A 2 -0.700 -6.729 -3.517 1.00 4.43 C ATOM 17 CG GLU A 2 0.366 -7.735 -3.116 1.00 63.53 C ATOM 18 CD GLU A 2 -0.141 -9.163 -3.141 1.00 51.03 C ATOM 19 OE1 GLU A 2 0.439 -10.011 -2.430 1.00 43.31 O ATOM 20 OE2 GLU A 2 -1.119 -9.434 -3.869 1.00 33.35 O1- ATOM 0 H GLU A 2 -2.164 -4.841 -4.125 1.00 5.34 H new ATOM 0 HA GLU A 2 0.012 -5.046 -2.387 1.00 10.20 H new ATOM 0 HB2 GLU A 2 -1.573 -6.864 -2.879 1.00 4.43 H new ATOM 0 HB3 GLU A 2 -1.017 -6.936 -4.539 1.00 4.43 H new ATOM 0 HG2 GLU A 2 1.218 -7.644 -3.790 1.00 63.53 H new ATOM 0 HG3 GLU A 2 0.725 -7.498 -2.114 1.00 63.53 H new ATOM 27 N ASP A 3 2.162 -4.963 -3.616 1.00 63.24 N ATOM 28 CA ASP A 3 3.429 -4.768 -4.312 1.00 45.13 C ATOM 29 C ASP A 3 4.281 -6.033 -4.254 1.00 41.00 C ATOM 30 O ASP A 3 4.871 -6.349 -3.220 1.00 13.30 O ATOM 31 CB ASP A 3 4.194 -3.594 -3.701 1.00 74.34 C ATOM 32 CG ASP A 3 4.938 -2.783 -4.744 1.00 45.05 C ATOM 33 OD1 ASP A 3 6.079 -2.360 -4.463 1.00 21.43 O ATOM 34 OD2 ASP A 3 4.380 -2.571 -5.840 1.00 55.11 O1- ATOM 0 H ASP A 3 2.241 -5.005 -2.600 1.00 63.24 H new ATOM 0 HA ASP A 3 3.212 -4.546 -5.357 1.00 45.13 H new ATOM 0 HB2 ASP A 3 3.496 -2.946 -3.171 1.00 74.34 H new ATOM 0 HB3 ASP A 3 4.903 -3.970 -2.964 1.00 74.34 H new ATOM 39 N CYS A 4 4.341 -6.752 -5.369 1.00 63.21 N ATOM 40 CA CYS A 4 5.118 -7.982 -5.446 1.00 71.44 C ATOM 41 C CYS A 4 5.643 -8.207 -6.861 1.00 30.33 C ATOM 42 O CYS A 4 5.296 -7.473 -7.787 1.00 13.04 O ATOM 43 CB CYS A 4 4.267 -9.177 -5.010 1.00 34.24 C ATOM 44 SG CYS A 4 2.830 -9.495 -6.083 1.00 75.11 S ATOM 0 H CYS A 4 3.860 -6.503 -6.233 1.00 63.21 H new ATOM 0 HA CYS A 4 5.970 -7.886 -4.772 1.00 71.44 H new ATOM 0 HB2 CYS A 4 4.895 -10.068 -4.987 1.00 34.24 H new ATOM 0 HB3 CYS A 4 3.917 -9.008 -3.992 1.00 34.24 H new ATOM 49 N LEU A 5 6.481 -9.225 -7.020 1.00 74.35 N ATOM 50 CA LEU A 5 7.055 -9.547 -8.322 1.00 5.03 C ATOM 51 C LEU A 5 6.203 -10.581 -9.052 1.00 34.41 C ATOM 52 O LEU A 5 5.570 -11.431 -8.427 1.00 14.14 O ATOM 53 CB LEU A 5 8.482 -10.072 -8.157 1.00 35.53 C ATOM 54 CG LEU A 5 9.502 -9.078 -7.601 1.00 44.22 C ATOM 55 CD1 LEU A 5 10.588 -9.806 -6.823 1.00 44.22 C ATOM 56 CD2 LEU A 5 10.112 -8.253 -8.725 1.00 31.32 C ATOM 0 H LEU A 5 6.778 -9.842 -6.264 1.00 74.35 H new ATOM 0 HA LEU A 5 7.076 -8.634 -8.917 1.00 5.03 H new ATOM 0 HB2 LEU A 5 8.455 -10.940 -7.499 1.00 35.53 H new ATOM 0 HB3 LEU A 5 8.835 -10.419 -9.128 1.00 35.53 H new ATOM 0 HG LEU A 5 8.986 -8.402 -6.920 1.00 44.22 H new ATOM 0 HD11 LEU A 5 11.305 -9.082 -6.435 1.00 44.22 H new ATOM 0 HD12 LEU A 5 10.138 -10.351 -5.994 1.00 44.22 H new ATOM 0 HD13 LEU A 5 11.100 -10.506 -7.482 1.00 44.22 H new ATOM 0 HD21 LEU A 5 10.835 -7.551 -8.310 1.00 31.32 H new ATOM 0 HD22 LEU A 5 10.613 -8.915 -9.432 1.00 31.32 H new ATOM 0 HD23 LEU A 5 9.325 -7.701 -9.240 1.00 31.32 H new ATOM 68 N GLY A 6 6.193 -10.502 -10.379 1.00 13.12 N ATOM 69 CA GLY A 6 5.416 -11.438 -11.171 1.00 64.11 C ATOM 70 C GLY A 6 6.040 -12.820 -11.213 1.00 22.12 C ATOM 71 O GLY A 6 7.177 -13.007 -10.782 1.00 4.04 O ATOM 0 H GLY A 6 6.708 -9.807 -10.919 1.00 13.12 H new ATOM 0 HA2 GLY A 6 4.409 -11.510 -10.759 1.00 64.11 H new ATOM 0 HA3 GLY A 6 5.318 -11.056 -12.187 1.00 64.11 H new ATOM 75 N TRP A 7 5.293 -13.788 -11.729 1.00 63.31 N ATOM 76 CA TRP A 7 5.778 -15.160 -11.823 1.00 50.54 C ATOM 77 C TRP A 7 6.942 -15.260 -12.802 1.00 42.31 C ATOM 78 O TRP A 7 7.847 -16.074 -12.624 1.00 4.31 O ATOM 79 CB TRP A 7 4.648 -16.094 -12.258 1.00 22.32 C ATOM 80 CG TRP A 7 3.939 -15.632 -13.495 1.00 33.10 C ATOM 81 CD1 TRP A 7 4.340 -15.817 -14.788 1.00 4.31 C ATOM 82 CD2 TRP A 7 2.705 -14.907 -13.557 1.00 14.21 C ATOM 83 NE1 TRP A 7 3.431 -15.250 -15.648 1.00 3.11 N ATOM 84 CE2 TRP A 7 2.419 -14.687 -14.918 1.00 61.34 C ATOM 85 CE3 TRP A 7 1.814 -14.425 -12.594 1.00 20.31 C ATOM 86 CZ2 TRP A 7 1.280 -14.005 -15.337 1.00 42.14 C ATOM 87 CZ3 TRP A 7 0.685 -13.747 -13.012 1.00 42.23 C ATOM 88 CH2 TRP A 7 0.425 -13.543 -14.374 1.00 34.51 C ATOM 0 H TRP A 7 4.349 -13.649 -12.089 1.00 63.31 H new ATOM 0 HA TRP A 7 6.130 -15.462 -10.837 1.00 50.54 H new ATOM 0 HB2 TRP A 7 5.056 -17.090 -12.432 1.00 22.32 H new ATOM 0 HB3 TRP A 7 3.926 -16.183 -11.446 1.00 22.32 H new ATOM 0 HD1 TRP A 7 5.239 -16.333 -15.090 1.00 4.31 H new ATOM 0 HE1 TRP A 7 3.499 -15.249 -16.666 1.00 3.11 H new ATOM 0 HE3 TRP A 7 2.005 -14.580 -11.542 1.00 20.31 H new ATOM 0 HZ2 TRP A 7 1.078 -13.846 -16.386 1.00 42.14 H new ATOM 0 HZ3 TRP A 7 -0.009 -13.368 -12.277 1.00 42.23 H new ATOM 0 HH2 TRP A 7 -0.467 -13.011 -14.669 1.00 34.51 H new ATOM 99 N ALA A 8 6.913 -14.427 -13.837 1.00 42.35 N ATOM 100 CA ALA A 8 7.968 -14.421 -14.843 1.00 21.41 C ATOM 101 C ALA A 8 9.018 -13.360 -14.531 1.00 62.40 C ATOM 102 O ALA A 8 9.706 -12.872 -15.426 1.00 64.32 O ATOM 103 CB ALA A 8 7.376 -14.190 -16.226 1.00 43.33 C ATOM 0 H ALA A 8 6.170 -13.747 -14.001 1.00 42.35 H new ATOM 0 HA ALA A 8 8.458 -15.395 -14.827 1.00 21.41 H new ATOM 0 HB1 ALA A 8 8.175 -14.188 -16.968 1.00 43.33 H new ATOM 0 HB2 ALA A 8 6.669 -14.987 -16.457 1.00 43.33 H new ATOM 0 HB3 ALA A 8 6.860 -13.230 -16.245 1.00 43.33 H new ATOM 109 N SER A 9 9.136 -13.008 -13.254 1.00 22.43 N ATOM 110 CA SER A 9 10.099 -12.002 -12.824 1.00 5.15 C ATOM 111 C SER A 9 11.307 -12.656 -12.159 1.00 0.41 C ATOM 112 O SER A 9 11.284 -13.844 -11.836 1.00 24.12 O ATOM 113 CB SER A 9 9.442 -11.016 -11.858 1.00 25.31 C ATOM 114 OG SER A 9 10.168 -9.801 -11.797 1.00 53.42 O ATOM 0 H SER A 9 8.576 -13.405 -12.500 1.00 22.43 H new ATOM 0 HA SER A 9 10.440 -11.461 -13.706 1.00 5.15 H new ATOM 0 HB2 SER A 9 8.419 -10.816 -12.177 1.00 25.31 H new ATOM 0 HB3 SER A 9 9.385 -11.459 -10.864 1.00 25.31 H new ATOM 0 HG SER A 9 9.589 -9.091 -11.448 1.00 53.42 H new ATOM 120 N ARG A 10 12.360 -11.871 -11.956 1.00 50.11 N ATOM 121 CA ARG A 10 13.577 -12.373 -11.329 1.00 34.34 C ATOM 122 C ARG A 10 13.535 -12.170 -9.818 1.00 72.10 C ATOM 123 O ARG A 10 12.750 -11.368 -9.310 1.00 31.13 O ATOM 124 CB ARG A 10 14.804 -11.670 -11.915 1.00 33.42 C ATOM 125 CG ARG A 10 14.882 -10.192 -11.568 1.00 13.14 C ATOM 126 CD ARG A 10 15.660 -9.962 -10.282 1.00 44.41 C ATOM 127 NE ARG A 10 16.266 -8.634 -10.239 1.00 11.22 N ATOM 128 CZ ARG A 10 17.364 -8.305 -10.910 1.00 12.24 C ATOM 129 NH1 ARG A 10 17.973 -9.203 -11.672 1.00 61.42 N1+ ATOM 130 NH2 ARG A 10 17.855 -7.076 -10.820 1.00 12.20 N ATOM 0 H ARG A 10 12.395 -10.885 -12.216 1.00 50.11 H new ATOM 0 HA ARG A 10 13.646 -13.442 -11.532 1.00 34.34 H new ATOM 0 HB2 ARG A 10 15.704 -12.167 -11.554 1.00 33.42 H new ATOM 0 HB3 ARG A 10 14.792 -11.780 -12.999 1.00 33.42 H new ATOM 0 HG2 ARG A 10 15.359 -9.650 -12.385 1.00 13.14 H new ATOM 0 HG3 ARG A 10 13.875 -9.788 -11.462 1.00 13.14 H new ATOM 0 HD2 ARG A 10 14.993 -10.084 -9.428 1.00 44.41 H new ATOM 0 HD3 ARG A 10 16.439 -10.719 -10.189 1.00 44.41 H new ATOM 0 HE ARG A 10 15.822 -7.920 -9.662 1.00 11.22 H new ATOM 0 HH11 ARG A 10 17.598 -10.149 -11.744 1.00 61.42 H new ATOM 0 HH12 ARG A 10 18.816 -8.948 -12.186 1.00 61.42 H new ATOM 0 HH21 ARG A 10 17.389 -6.382 -10.235 1.00 12.20 H new ATOM 0 HH22 ARG A 10 18.698 -6.825 -11.336 1.00 12.20 H new ATOM 144 N CYS A 11 14.383 -12.902 -9.104 1.00 65.31 N ATOM 145 CA CYS A 11 14.442 -12.805 -7.650 1.00 73.31 C ATOM 146 C CYS A 11 15.591 -13.643 -7.095 1.00 31.33 C ATOM 147 O CYS A 11 16.246 -14.380 -7.831 1.00 31.22 O ATOM 148 CB CYS A 11 13.118 -13.261 -7.033 1.00 34.22 C ATOM 149 SG CYS A 11 12.835 -15.057 -7.128 1.00 75.14 S ATOM 0 H CYS A 11 15.039 -13.570 -9.509 1.00 65.31 H new ATOM 0 HA CYS A 11 14.617 -11.762 -7.387 1.00 73.31 H new ATOM 0 HB2 CYS A 11 13.092 -12.954 -5.987 1.00 34.22 H new ATOM 0 HB3 CYS A 11 12.299 -12.748 -7.536 1.00 34.22 H new ATOM 154 N SER A 12 15.827 -13.523 -5.793 1.00 0.14 N ATOM 155 CA SER A 12 16.898 -14.266 -5.139 1.00 52.12 C ATOM 156 C SER A 12 16.372 -15.014 -3.917 1.00 40.24 C ATOM 157 O SER A 12 15.315 -14.697 -3.371 1.00 64.52 O ATOM 158 CB SER A 12 18.026 -13.320 -4.726 1.00 31.51 C ATOM 159 OG SER A 12 18.989 -13.194 -5.758 1.00 44.41 O ATOM 0 H SER A 12 15.291 -12.919 -5.170 1.00 0.14 H new ATOM 0 HA SER A 12 17.288 -14.995 -5.850 1.00 52.12 H new ATOM 0 HB2 SER A 12 17.614 -12.340 -4.487 1.00 31.51 H new ATOM 0 HB3 SER A 12 18.505 -13.693 -3.821 1.00 31.51 H new ATOM 0 HG SER A 12 19.699 -12.583 -5.470 1.00 44.41 H new ATOM 165 N PRO A 13 17.128 -16.029 -3.476 1.00 24.32 N ATOM 166 CA PRO A 13 16.761 -16.843 -2.313 1.00 60.42 C ATOM 167 C PRO A 13 16.869 -16.067 -1.004 1.00 71.01 C ATOM 168 O PRO A 13 16.226 -16.410 -0.012 1.00 74.03 O ATOM 169 CB PRO A 13 17.781 -17.985 -2.342 1.00 4.45 C ATOM 170 CG PRO A 13 18.957 -17.424 -3.063 1.00 53.31 C ATOM 171 CD PRO A 13 18.401 -16.462 -4.078 1.00 1.04 C ATOM 0 HA PRO A 13 15.725 -17.177 -2.361 1.00 60.42 H new ATOM 0 HB2 PRO A 13 18.049 -18.302 -1.334 1.00 4.45 H new ATOM 0 HB3 PRO A 13 17.382 -18.859 -2.856 1.00 4.45 H new ATOM 0 HG2 PRO A 13 19.632 -16.917 -2.373 1.00 53.31 H new ATOM 0 HG3 PRO A 13 19.531 -18.214 -3.548 1.00 53.31 H new ATOM 0 HD2 PRO A 13 19.073 -15.621 -4.245 1.00 1.04 H new ATOM 0 HD3 PRO A 13 18.246 -16.942 -5.044 1.00 1.04 H new ATOM 179 N LYS A 14 17.683 -15.018 -1.010 1.00 72.01 N ATOM 180 CA LYS A 14 17.874 -14.191 0.175 1.00 72.32 C ATOM 181 C LYS A 14 16.876 -13.038 0.201 1.00 63.30 C ATOM 182 O LYS A 14 16.366 -12.669 1.258 1.00 12.54 O ATOM 183 CB LYS A 14 19.303 -13.642 0.216 1.00 14.54 C ATOM 184 CG LYS A 14 19.639 -12.733 -0.955 1.00 61.00 C ATOM 185 CD LYS A 14 21.139 -12.531 -1.090 1.00 45.10 C ATOM 186 CE LYS A 14 21.776 -13.629 -1.927 1.00 32.43 C ATOM 187 NZ LYS A 14 21.529 -13.430 -3.383 1.00 64.13 N1+ ATOM 0 H LYS A 14 18.222 -14.720 -1.823 1.00 72.01 H new ATOM 0 HA LYS A 14 17.705 -14.815 1.053 1.00 72.32 H new ATOM 0 HB2 LYS A 14 19.445 -13.091 1.146 1.00 14.54 H new ATOM 0 HB3 LYS A 14 20.004 -14.477 0.230 1.00 14.54 H new ATOM 0 HG2 LYS A 14 19.244 -13.163 -1.876 1.00 61.00 H new ATOM 0 HG3 LYS A 14 19.151 -11.768 -0.819 1.00 61.00 H new ATOM 0 HD2 LYS A 14 21.337 -11.562 -1.548 1.00 45.10 H new ATOM 0 HD3 LYS A 14 21.596 -12.515 -0.100 1.00 45.10 H new ATOM 0 HE2 LYS A 14 22.850 -13.651 -1.740 1.00 32.43 H new ATOM 0 HE3 LYS A 14 21.379 -14.597 -1.620 1.00 32.43 H new ATOM 0 HZ1 LYS A 14 21.466 -14.355 -3.854 1.00 64.13 H new ATOM 0 HZ2 LYS A 14 20.637 -12.912 -3.516 1.00 64.13 H new ATOM 0 HZ3 LYS A 14 22.312 -12.884 -3.796 1.00 64.13 H new ATOM 201 N ASN A 15 16.598 -12.475 -0.971 1.00 73.33 N ATOM 202 CA ASN A 15 15.659 -11.364 -1.082 1.00 14.32 C ATOM 203 C ASN A 15 14.513 -11.715 -2.027 1.00 31.45 C ATOM 204 O ASN A 15 14.359 -11.103 -3.084 1.00 73.52 O ATOM 205 CB ASN A 15 16.378 -10.108 -1.577 1.00 20.35 C ATOM 206 CG ASN A 15 17.183 -10.362 -2.837 1.00 54.24 C ATOM 207 OD1 ASN A 15 18.256 -10.964 -2.790 1.00 4.04 O ATOM 208 ND2 ASN A 15 16.668 -9.901 -3.971 1.00 75.12 N ATOM 0 H ASN A 15 17.009 -12.770 -1.857 1.00 73.33 H new ATOM 0 HA ASN A 15 15.245 -11.170 -0.093 1.00 14.32 H new ATOM 0 HB2 ASN A 15 15.645 -9.325 -1.769 1.00 20.35 H new ATOM 0 HB3 ASN A 15 17.040 -9.739 -0.794 1.00 20.35 H new ATOM 0 HD21 ASN A 15 17.165 -10.040 -4.851 1.00 75.12 H new ATOM 0 HD22 ASN A 15 15.775 -9.408 -3.962 1.00 75.12 H new ATOM 215 N ASP A 16 13.713 -12.701 -1.638 1.00 24.31 N ATOM 216 CA ASP A 16 12.580 -13.131 -2.449 1.00 0.44 C ATOM 217 C ASP A 16 11.342 -12.291 -2.144 1.00 51.11 C ATOM 218 O ASP A 16 10.755 -12.402 -1.068 1.00 12.13 O ATOM 219 CB ASP A 16 12.281 -14.610 -2.202 1.00 11.43 C ATOM 220 CG ASP A 16 10.904 -15.013 -2.694 1.00 62.32 C ATOM 221 OD1 ASP A 16 10.260 -15.851 -2.029 1.00 51.35 O ATOM 222 OD2 ASP A 16 10.472 -14.488 -3.741 1.00 42.24 O1- ATOM 0 H ASP A 16 13.828 -13.218 -0.766 1.00 24.31 H new ATOM 0 HA ASP A 16 12.842 -12.991 -3.498 1.00 0.44 H new ATOM 0 HB2 ASP A 16 13.035 -15.218 -2.702 1.00 11.43 H new ATOM 0 HB3 ASP A 16 12.358 -14.820 -1.135 1.00 11.43 H new ATOM 227 N LYS A 17 10.953 -11.452 -3.097 1.00 23.35 N ATOM 228 CA LYS A 17 9.786 -10.594 -2.931 1.00 42.15 C ATOM 229 C LYS A 17 8.761 -10.852 -4.031 1.00 51.55 C ATOM 230 O LYS A 17 8.361 -9.934 -4.748 1.00 62.31 O ATOM 231 CB LYS A 17 10.205 -9.122 -2.945 1.00 23.24 C ATOM 232 CG LYS A 17 10.950 -8.689 -1.694 1.00 75.45 C ATOM 233 CD LYS A 17 12.451 -8.865 -1.851 1.00 63.25 C ATOM 234 CE LYS A 17 13.220 -7.830 -1.043 1.00 34.24 C ATOM 235 NZ LYS A 17 12.979 -6.448 -1.540 1.00 14.50 N1+ ATOM 0 H LYS A 17 11.429 -11.348 -3.993 1.00 23.35 H new ATOM 0 HA LYS A 17 9.328 -10.826 -1.970 1.00 42.15 H new ATOM 0 HB2 LYS A 17 10.837 -8.941 -3.815 1.00 23.24 H new ATOM 0 HB3 LYS A 17 9.317 -8.501 -3.062 1.00 23.24 H new ATOM 0 HG2 LYS A 17 10.726 -7.644 -1.479 1.00 75.45 H new ATOM 0 HG3 LYS A 17 10.601 -9.272 -0.842 1.00 75.45 H new ATOM 0 HD2 LYS A 17 12.737 -9.866 -1.528 1.00 63.25 H new ATOM 0 HD3 LYS A 17 12.720 -8.780 -2.904 1.00 63.25 H new ATOM 0 HE2 LYS A 17 12.926 -7.896 0.005 1.00 34.24 H new ATOM 0 HE3 LYS A 17 14.286 -8.052 -1.089 1.00 34.24 H new ATOM 0 HZ1 LYS A 17 13.801 -5.851 -1.317 1.00 14.50 H new ATOM 0 HZ2 LYS A 17 12.836 -6.469 -2.570 1.00 14.50 H new ATOM 0 HZ3 LYS A 17 12.132 -6.057 -1.081 1.00 14.50 H new ATOM 249 N CYS A 18 8.338 -12.104 -4.155 1.00 5.25 N ATOM 250 CA CYS A 18 7.357 -12.484 -5.166 1.00 75.04 C ATOM 251 C CYS A 18 6.012 -12.810 -4.524 1.00 70.24 C ATOM 252 O CYS A 18 5.943 -13.166 -3.347 1.00 33.01 O ATOM 253 CB CYS A 18 7.858 -13.688 -5.966 1.00 20.31 C ATOM 254 SG CYS A 18 9.558 -13.507 -6.596 1.00 55.44 S ATOM 0 H CYS A 18 8.659 -12.874 -3.568 1.00 5.25 H new ATOM 0 HA CYS A 18 7.222 -11.639 -5.841 1.00 75.04 H new ATOM 0 HB2 CYS A 18 7.808 -14.576 -5.336 1.00 20.31 H new ATOM 0 HB3 CYS A 18 7.186 -13.857 -6.808 1.00 20.31 H new ATOM 259 N CYS A 19 4.944 -12.686 -5.305 1.00 73.24 N ATOM 260 CA CYS A 19 3.600 -12.967 -4.814 1.00 63.43 C ATOM 261 C CYS A 19 3.539 -14.343 -4.155 1.00 52.23 C ATOM 262 O CYS A 19 4.391 -15.202 -4.375 1.00 22.54 O ATOM 263 CB CYS A 19 2.590 -12.893 -5.961 1.00 61.42 C ATOM 264 SG CYS A 19 1.905 -11.228 -6.241 1.00 33.31 S ATOM 0 H CYS A 19 4.983 -12.393 -6.281 1.00 73.24 H new ATOM 0 HA CYS A 19 3.347 -12.214 -4.067 1.00 63.43 H new ATOM 0 HB2 CYS A 19 3.071 -13.235 -6.877 1.00 61.42 H new ATOM 0 HB3 CYS A 19 1.771 -13.582 -5.755 1.00 61.42 H new ATOM 269 N PRO A 20 2.504 -14.557 -3.328 1.00 55.32 N ATOM 270 CA PRO A 20 2.305 -15.826 -2.622 1.00 64.03 C ATOM 271 C PRO A 20 1.912 -16.958 -3.564 1.00 53.22 C ATOM 272 O PRO A 20 1.702 -16.742 -4.756 1.00 4.23 O ATOM 273 CB PRO A 20 1.162 -15.515 -1.652 1.00 1.15 C ATOM 274 CG PRO A 20 0.420 -14.392 -2.289 1.00 72.13 C ATOM 275 CD PRO A 20 1.450 -13.576 -3.020 1.00 53.44 C ATOM 0 HA PRO A 20 3.217 -16.168 -2.133 1.00 64.03 H new ATOM 0 HB2 PRO A 20 0.519 -16.383 -1.507 1.00 1.15 H new ATOM 0 HB3 PRO A 20 1.542 -15.232 -0.670 1.00 1.15 H new ATOM 0 HG2 PRO A 20 -0.340 -14.766 -2.975 1.00 72.13 H new ATOM 0 HG3 PRO A 20 -0.095 -13.790 -1.540 1.00 72.13 H new ATOM 0 HD2 PRO A 20 1.040 -13.129 -3.925 1.00 53.44 H new ATOM 0 HD3 PRO A 20 1.828 -12.760 -2.404 1.00 53.44 H new ATOM 283 N ASN A 21 1.815 -18.167 -3.020 1.00 0.34 N ATOM 284 CA ASN A 21 1.447 -19.334 -3.813 1.00 31.11 C ATOM 285 C ASN A 21 2.496 -19.616 -4.885 1.00 11.01 C ATOM 286 O ASN A 21 2.196 -20.213 -5.919 1.00 61.11 O ATOM 287 CB ASN A 21 0.079 -19.124 -4.464 1.00 21.30 C ATOM 288 CG ASN A 21 -0.957 -18.613 -3.482 1.00 21.31 C ATOM 289 OD1 ASN A 21 -1.156 -19.192 -2.414 1.00 30.42 O ATOM 290 ND2 ASN A 21 -1.624 -17.522 -3.840 1.00 70.15 N ATOM 0 H ASN A 21 1.986 -18.364 -2.034 1.00 0.34 H new ATOM 0 HA ASN A 21 1.395 -20.194 -3.146 1.00 31.11 H new ATOM 0 HB2 ASN A 21 0.176 -18.416 -5.287 1.00 21.30 H new ATOM 0 HB3 ASN A 21 -0.264 -20.065 -4.893 1.00 21.30 H new ATOM 0 HD21 ASN A 21 -2.334 -17.132 -3.220 1.00 70.15 H new ATOM 0 HD22 ASN A 21 -1.427 -17.074 -4.735 1.00 70.15 H new ATOM 297 N TYR A 22 3.725 -19.183 -4.630 1.00 51.04 N ATOM 298 CA TYR A 22 4.818 -19.387 -5.574 1.00 1.12 C ATOM 299 C TYR A 22 6.049 -19.946 -4.868 1.00 52.41 C ATOM 300 O TYR A 22 6.019 -20.231 -3.670 1.00 62.51 O ATOM 301 CB TYR A 22 5.170 -18.072 -6.270 1.00 61.10 C ATOM 302 CG TYR A 22 4.153 -17.643 -7.304 1.00 23.11 C ATOM 303 CD1 TYR A 22 3.668 -18.544 -8.244 1.00 3.31 C ATOM 304 CD2 TYR A 22 3.677 -16.338 -7.340 1.00 50.10 C ATOM 305 CE1 TYR A 22 2.740 -18.156 -9.191 1.00 12.54 C ATOM 306 CE2 TYR A 22 2.748 -15.942 -8.283 1.00 21.41 C ATOM 307 CZ TYR A 22 2.283 -16.855 -9.206 1.00 34.11 C ATOM 308 OH TYR A 22 1.356 -16.465 -10.147 1.00 55.13 O ATOM 0 H TYR A 22 3.990 -18.689 -3.778 1.00 51.04 H new ATOM 0 HA TYR A 22 4.490 -20.110 -6.321 1.00 1.12 H new ATOM 0 HB2 TYR A 22 5.266 -17.288 -5.519 1.00 61.10 H new ATOM 0 HB3 TYR A 22 6.143 -18.174 -6.750 1.00 61.10 H new ATOM 0 HD1 TYR A 22 4.022 -19.564 -8.234 1.00 3.31 H new ATOM 0 HD2 TYR A 22 4.039 -15.621 -6.618 1.00 50.10 H new ATOM 0 HE1 TYR A 22 2.374 -18.868 -9.916 1.00 12.54 H new ATOM 0 HE2 TYR A 22 2.388 -14.924 -8.297 1.00 21.41 H new ATOM 0 HH TYR A 22 1.139 -15.518 -10.019 1.00 55.13 H new ATOM 318 N LYS A 23 7.134 -20.102 -5.620 1.00 54.25 N ATOM 319 CA LYS A 23 8.378 -20.626 -5.069 1.00 45.31 C ATOM 320 C LYS A 23 9.582 -20.088 -5.836 1.00 22.33 C ATOM 321 O LYS A 23 9.830 -20.481 -6.977 1.00 40.30 O ATOM 322 CB LYS A 23 8.375 -22.156 -5.112 1.00 73.10 C ATOM 323 CG LYS A 23 9.472 -22.791 -4.275 1.00 15.21 C ATOM 324 CD LYS A 23 9.176 -22.677 -2.789 1.00 24.44 C ATOM 325 CE LYS A 23 10.454 -22.669 -1.965 1.00 3.21 C ATOM 326 NZ LYS A 23 11.095 -21.325 -1.948 1.00 45.31 N1+ ATOM 0 H LYS A 23 7.176 -19.873 -6.613 1.00 54.25 H new ATOM 0 HA LYS A 23 8.453 -20.298 -4.032 1.00 45.31 H new ATOM 0 HB2 LYS A 23 7.408 -22.519 -4.764 1.00 73.10 H new ATOM 0 HB3 LYS A 23 8.484 -22.482 -6.146 1.00 73.10 H new ATOM 0 HG2 LYS A 23 9.576 -23.841 -4.547 1.00 15.21 H new ATOM 0 HG3 LYS A 23 10.424 -22.309 -4.495 1.00 15.21 H new ATOM 0 HD2 LYS A 23 8.613 -21.763 -2.598 1.00 24.44 H new ATOM 0 HD3 LYS A 23 8.546 -23.510 -2.477 1.00 24.44 H new ATOM 0 HE2 LYS A 23 10.230 -22.977 -0.944 1.00 3.21 H new ATOM 0 HE3 LYS A 23 11.153 -23.400 -2.372 1.00 3.21 H new ATOM 0 HZ1 LYS A 23 11.963 -21.361 -1.376 1.00 45.31 H new ATOM 0 HZ2 LYS A 23 11.333 -21.041 -2.920 1.00 45.31 H new ATOM 0 HZ3 LYS A 23 10.438 -20.632 -1.536 1.00 45.31 H new ATOM 340 N CYS A 24 10.328 -19.189 -5.204 1.00 62.15 N ATOM 341 CA CYS A 24 11.506 -18.598 -5.826 1.00 54.24 C ATOM 342 C CYS A 24 12.516 -19.675 -6.211 1.00 11.13 C ATOM 343 O CYS A 24 12.997 -20.423 -5.359 1.00 75.22 O ATOM 344 CB CYS A 24 12.157 -17.589 -4.878 1.00 41.15 C ATOM 345 SG CYS A 24 13.355 -16.478 -5.684 1.00 25.54 S ATOM 0 H CYS A 24 10.137 -18.853 -4.260 1.00 62.15 H new ATOM 0 HA CYS A 24 11.188 -18.082 -6.732 1.00 54.24 H new ATOM 0 HB2 CYS A 24 11.376 -16.988 -4.412 1.00 41.15 H new ATOM 0 HB3 CYS A 24 12.661 -18.131 -4.078 1.00 41.15 H new ATOM 350 N SER A 25 12.834 -19.748 -7.499 1.00 32.52 N ATOM 351 CA SER A 25 13.784 -20.736 -7.998 1.00 1.12 C ATOM 352 C SER A 25 15.193 -20.153 -8.054 1.00 34.44 C ATOM 353 O SER A 25 15.478 -19.266 -8.857 1.00 4.33 O ATOM 354 CB SER A 25 13.366 -21.221 -9.387 1.00 12.42 C ATOM 355 OG SER A 25 14.316 -22.128 -9.918 1.00 23.12 O ATOM 0 H SER A 25 12.448 -19.135 -8.217 1.00 32.52 H new ATOM 0 HA SER A 25 13.785 -21.582 -7.311 1.00 1.12 H new ATOM 0 HB2 SER A 25 12.391 -21.704 -9.329 1.00 12.42 H new ATOM 0 HB3 SER A 25 13.260 -20.368 -10.057 1.00 12.42 H new ATOM 0 HG SER A 25 14.025 -22.424 -10.806 1.00 23.12 H new ATOM 361 N SER A 26 16.072 -20.662 -7.194 1.00 52.34 N ATOM 362 CA SER A 26 17.451 -20.191 -7.143 1.00 21.21 C ATOM 363 C SER A 26 18.221 -20.627 -8.384 1.00 34.35 C ATOM 364 O SER A 26 19.283 -20.086 -8.692 1.00 13.44 O ATOM 365 CB SER A 26 18.145 -20.719 -5.886 1.00 74.32 C ATOM 366 OG SER A 26 17.376 -20.450 -4.726 1.00 45.15 O ATOM 0 H SER A 26 15.853 -21.400 -6.524 1.00 52.34 H new ATOM 0 HA SER A 26 17.436 -19.102 -7.112 1.00 21.21 H new ATOM 0 HB2 SER A 26 18.304 -21.793 -5.979 1.00 74.32 H new ATOM 0 HB3 SER A 26 19.128 -20.258 -5.789 1.00 74.32 H new ATOM 0 HG SER A 26 17.841 -20.799 -3.937 1.00 45.15 H new ATOM 372 N LYS A 27 17.676 -21.608 -9.097 1.00 3.33 N ATOM 373 CA LYS A 27 18.310 -22.118 -10.307 1.00 11.51 C ATOM 374 C LYS A 27 18.379 -21.037 -11.381 1.00 70.43 C ATOM 375 O LYS A 27 19.461 -20.679 -11.845 1.00 4.43 O ATOM 376 CB LYS A 27 17.541 -23.330 -10.837 1.00 73.31 C ATOM 377 CG LYS A 27 18.062 -24.657 -10.314 1.00 63.31 C ATOM 378 CD LYS A 27 17.575 -24.931 -8.901 1.00 11.12 C ATOM 379 CE LYS A 27 18.554 -24.405 -7.863 1.00 54.41 C ATOM 380 NZ LYS A 27 19.556 -25.436 -7.474 1.00 44.32 N1+ ATOM 0 H LYS A 27 16.796 -22.065 -8.857 1.00 3.33 H new ATOM 0 HA LYS A 27 19.326 -22.421 -10.056 1.00 11.51 H new ATOM 0 HB2 LYS A 27 16.490 -23.230 -10.566 1.00 73.31 H new ATOM 0 HB3 LYS A 27 17.591 -23.333 -11.926 1.00 73.31 H new ATOM 0 HG2 LYS A 27 17.737 -25.462 -10.974 1.00 63.31 H new ATOM 0 HG3 LYS A 27 19.152 -24.652 -10.329 1.00 63.31 H new ATOM 0 HD2 LYS A 27 16.601 -24.464 -8.754 1.00 11.12 H new ATOM 0 HD3 LYS A 27 17.439 -26.004 -8.764 1.00 11.12 H new ATOM 0 HE2 LYS A 27 19.069 -23.530 -8.260 1.00 54.41 H new ATOM 0 HE3 LYS A 27 18.006 -24.079 -6.979 1.00 54.41 H new ATOM 0 HZ1 LYS A 27 20.205 -25.039 -6.765 1.00 44.32 H new ATOM 0 HZ2 LYS A 27 19.067 -26.261 -7.072 1.00 44.32 H new ATOM 0 HZ3 LYS A 27 20.097 -25.729 -8.313 1.00 44.32 H new ATOM 394 N ASP A 28 17.219 -20.521 -11.770 1.00 70.12 N ATOM 395 CA ASP A 28 17.148 -19.479 -12.789 1.00 12.34 C ATOM 396 C ASP A 28 16.861 -18.120 -12.157 1.00 30.23 C ATOM 397 O ASP A 28 16.567 -17.149 -12.855 1.00 2.20 O ATOM 398 CB ASP A 28 16.069 -19.815 -13.819 1.00 23.31 C ATOM 399 CG ASP A 28 16.648 -20.369 -15.106 1.00 63.22 C ATOM 400 OD1 ASP A 28 17.421 -19.646 -15.768 1.00 23.13 O ATOM 401 OD2 ASP A 28 16.329 -21.527 -15.450 1.00 74.32 O1- ATOM 0 H ASP A 28 16.314 -20.807 -11.396 1.00 70.12 H new ATOM 0 HA ASP A 28 18.114 -19.430 -13.291 1.00 12.34 H new ATOM 0 HB2 ASP A 28 15.378 -20.542 -13.393 1.00 23.31 H new ATOM 0 HB3 ASP A 28 15.491 -18.918 -14.041 1.00 23.31 H new ATOM 406 N LEU A 29 16.947 -18.060 -10.832 1.00 12.24 N ATOM 407 CA LEU A 29 16.696 -16.821 -10.106 1.00 14.53 C ATOM 408 C LEU A 29 15.360 -16.210 -10.516 1.00 31.13 C ATOM 409 O LEU A 29 15.242 -14.993 -10.666 1.00 63.14 O ATOM 410 CB LEU A 29 17.825 -15.820 -10.357 1.00 14.51 C ATOM 411 CG LEU A 29 19.222 -16.259 -9.914 1.00 12.32 C ATOM 412 CD1 LEU A 29 20.283 -15.353 -10.519 1.00 55.04 C ATOM 413 CD2 LEU A 29 19.323 -16.262 -8.395 1.00 71.40 C ATOM 0 H LEU A 29 17.188 -18.855 -10.240 1.00 12.24 H new ATOM 0 HA LEU A 29 16.657 -17.055 -9.042 1.00 14.53 H new ATOM 0 HB2 LEU A 29 17.857 -15.599 -11.424 1.00 14.51 H new ATOM 0 HB3 LEU A 29 17.579 -14.889 -9.845 1.00 14.51 H new ATOM 0 HG LEU A 29 19.394 -17.274 -10.272 1.00 12.32 H new ATOM 0 HD11 LEU A 29 21.270 -15.680 -10.193 1.00 55.04 H new ATOM 0 HD12 LEU A 29 20.226 -15.401 -11.606 1.00 55.04 H new ATOM 0 HD13 LEU A 29 20.115 -14.327 -10.192 1.00 55.04 H new ATOM 0 HD21 LEU A 29 20.323 -16.577 -8.097 1.00 71.40 H new ATOM 0 HD22 LEU A 29 19.130 -15.258 -8.016 1.00 71.40 H new ATOM 0 HD23 LEU A 29 18.588 -16.953 -7.983 1.00 71.40 H new ATOM 425 N TRP A 30 14.356 -17.061 -10.695 1.00 32.21 N ATOM 426 CA TRP A 30 13.027 -16.604 -11.086 1.00 53.11 C ATOM 427 C TRP A 30 11.950 -17.274 -10.239 1.00 14.33 C ATOM 428 O TRP A 30 12.119 -18.406 -9.784 1.00 3.31 O ATOM 429 CB TRP A 30 12.781 -16.894 -12.568 1.00 44.30 C ATOM 430 CG TRP A 30 12.467 -18.332 -12.848 1.00 65.40 C ATOM 431 CD1 TRP A 30 13.200 -19.421 -12.469 1.00 70.05 C ATOM 432 CD2 TRP A 30 11.337 -18.837 -13.569 1.00 52.02 C ATOM 433 NE1 TRP A 30 12.594 -20.572 -12.910 1.00 14.21 N ATOM 434 CE2 TRP A 30 11.450 -20.242 -13.587 1.00 55.50 C ATOM 435 CE3 TRP A 30 10.242 -18.241 -14.198 1.00 60.31 C ATOM 436 CZ2 TRP A 30 10.508 -21.055 -14.211 1.00 70.15 C ATOM 437 CZ3 TRP A 30 9.308 -19.050 -14.818 1.00 32.53 C ATOM 438 CH2 TRP A 30 9.445 -20.445 -14.820 1.00 2.33 C ATOM 0 H TRP A 30 14.437 -18.071 -10.576 1.00 32.21 H new ATOM 0 HA TRP A 30 12.977 -15.528 -10.920 1.00 53.11 H new ATOM 0 HB2 TRP A 30 11.956 -16.274 -12.920 1.00 44.30 H new ATOM 0 HB3 TRP A 30 13.663 -16.604 -13.139 1.00 44.30 H new ATOM 0 HD1 TRP A 30 14.121 -19.382 -11.906 1.00 70.05 H new ATOM 0 HE1 TRP A 30 12.940 -21.519 -12.758 1.00 14.21 H new ATOM 0 HE3 TRP A 30 10.127 -17.167 -14.200 1.00 60.31 H new ATOM 0 HZ2 TRP A 30 10.612 -22.130 -14.214 1.00 70.15 H new ATOM 0 HZ3 TRP A 30 8.458 -18.599 -15.309 1.00 32.53 H new ATOM 0 HH2 TRP A 30 8.697 -21.050 -15.311 1.00 2.33 H new ATOM 449 N CYS A 31 10.843 -16.570 -10.032 1.00 52.24 N ATOM 450 CA CYS A 31 9.738 -17.095 -9.240 1.00 15.54 C ATOM 451 C CYS A 31 9.039 -18.238 -9.972 1.00 65.10 C ATOM 452 O CYS A 31 8.384 -18.026 -10.993 1.00 65.15 O ATOM 453 CB CYS A 31 8.733 -15.985 -8.927 1.00 31.53 C ATOM 454 SG CYS A 31 9.493 -14.446 -8.315 1.00 20.04 S ATOM 0 H CYS A 31 10.687 -15.633 -10.403 1.00 52.24 H new ATOM 0 HA CYS A 31 10.145 -17.480 -8.305 1.00 15.54 H new ATOM 0 HB2 CYS A 31 8.161 -15.762 -9.828 1.00 31.53 H new ATOM 0 HB3 CYS A 31 8.025 -16.349 -8.182 1.00 31.53 H new ATOM 459 N LYS A 32 9.183 -19.448 -9.443 1.00 72.54 N ATOM 460 CA LYS A 32 8.566 -20.624 -10.043 1.00 32.34 C ATOM 461 C LYS A 32 7.169 -20.855 -9.475 1.00 33.23 C ATOM 462 O LYS A 32 6.777 -20.227 -8.491 1.00 31.12 O ATOM 463 CB LYS A 32 9.436 -21.860 -9.805 1.00 55.02 C ATOM 464 CG LYS A 32 10.378 -22.171 -10.955 1.00 75.53 C ATOM 465 CD LYS A 32 10.904 -23.594 -10.876 1.00 62.23 C ATOM 466 CE LYS A 32 11.652 -23.983 -12.142 1.00 11.23 C ATOM 467 NZ LYS A 32 11.828 -25.458 -12.251 1.00 60.44 N1+ ATOM 0 H LYS A 32 9.722 -19.640 -8.599 1.00 72.54 H new ATOM 0 HA LYS A 32 8.479 -20.450 -11.116 1.00 32.34 H new ATOM 0 HB2 LYS A 32 10.021 -21.713 -8.897 1.00 55.02 H new ATOM 0 HB3 LYS A 32 8.790 -22.721 -9.632 1.00 55.02 H new ATOM 0 HG2 LYS A 32 9.858 -22.027 -11.902 1.00 75.53 H new ATOM 0 HG3 LYS A 32 11.214 -21.472 -10.941 1.00 75.53 H new ATOM 0 HD2 LYS A 32 11.567 -23.691 -10.016 1.00 62.23 H new ATOM 0 HD3 LYS A 32 10.073 -24.282 -10.717 1.00 62.23 H new ATOM 0 HE2 LYS A 32 11.108 -23.617 -13.012 1.00 11.23 H new ATOM 0 HE3 LYS A 32 12.629 -23.499 -12.150 1.00 11.23 H new ATOM 0 HZ1 LYS A 32 12.342 -25.683 -13.127 1.00 60.44 H new ATOM 0 HZ2 LYS A 32 12.369 -25.804 -11.433 1.00 60.44 H new ATOM 0 HZ3 LYS A 32 10.896 -25.918 -12.269 1.00 60.44 H new ATOM 481 N TYR A 33 6.424 -21.761 -10.099 1.00 42.53 N ATOM 482 CA TYR A 33 5.071 -22.075 -9.655 1.00 13.01 C ATOM 483 C TYR A 33 5.088 -23.151 -8.575 1.00 25.31 C ATOM 484 O TYR A 33 5.879 -24.092 -8.631 1.00 63.32 O ATOM 485 CB TYR A 33 4.219 -22.536 -10.838 1.00 71.53 C ATOM 486 CG TYR A 33 3.794 -21.411 -11.754 1.00 65.34 C ATOM 487 CD1 TYR A 33 4.723 -20.739 -12.539 1.00 51.22 C ATOM 488 CD2 TYR A 33 2.462 -21.020 -11.835 1.00 3.42 C ATOM 489 CE1 TYR A 33 4.339 -19.711 -13.377 1.00 54.04 C ATOM 490 CE2 TYR A 33 2.070 -19.993 -12.671 1.00 30.42 C ATOM 491 CZ TYR A 33 3.011 -19.341 -13.439 1.00 65.33 C ATOM 492 OH TYR A 33 2.624 -18.317 -14.274 1.00 74.12 O ATOM 0 H TYR A 33 6.734 -22.291 -10.914 1.00 42.53 H new ATOM 0 HA TYR A 33 4.635 -21.170 -9.232 1.00 13.01 H new ATOM 0 HB2 TYR A 33 4.781 -23.270 -11.415 1.00 71.53 H new ATOM 0 HB3 TYR A 33 3.330 -23.041 -10.460 1.00 71.53 H new ATOM 0 HD1 TYR A 33 5.763 -21.026 -12.493 1.00 51.22 H new ATOM 0 HD2 TYR A 33 1.722 -21.528 -11.234 1.00 3.42 H new ATOM 0 HE1 TYR A 33 5.074 -19.199 -13.981 1.00 54.04 H new ATOM 0 HE2 TYR A 33 1.031 -19.702 -12.723 1.00 30.42 H new ATOM 0 HH TYR A 33 3.246 -17.565 -14.180 1.00 74.12 H new ATOM 502 N LYS A 34 4.208 -23.005 -7.590 1.00 22.44 N ATOM 503 CA LYS A 34 4.117 -23.965 -6.495 1.00 71.11 C ATOM 504 C LYS A 34 3.317 -25.193 -6.914 1.00 61.33 C ATOM 505 O LYS A 34 3.502 -26.282 -6.368 1.00 34.10 O ATOM 506 CB LYS A 34 3.470 -23.313 -5.271 1.00 63.35 C ATOM 507 CG LYS A 34 4.427 -23.123 -4.106 1.00 74.42 C ATOM 508 CD LYS A 34 4.772 -24.446 -3.445 1.00 23.11 C ATOM 509 CE LYS A 34 3.617 -24.968 -2.606 1.00 40.44 C ATOM 510 NZ LYS A 34 3.269 -24.035 -1.499 1.00 14.12 N1+ ATOM 0 H LYS A 34 3.547 -22.231 -7.527 1.00 22.44 H new ATOM 0 HA LYS A 34 5.127 -24.283 -6.238 1.00 71.11 H new ATOM 0 HB2 LYS A 34 3.064 -22.343 -5.558 1.00 63.35 H new ATOM 0 HB3 LYS A 34 2.630 -23.926 -4.944 1.00 63.35 H new ATOM 0 HG2 LYS A 34 5.340 -22.643 -4.459 1.00 74.42 H new ATOM 0 HG3 LYS A 34 3.979 -22.454 -3.371 1.00 74.42 H new ATOM 0 HD2 LYS A 34 5.028 -25.180 -4.209 1.00 23.11 H new ATOM 0 HD3 LYS A 34 5.653 -24.320 -2.815 1.00 23.11 H new ATOM 0 HE2 LYS A 34 2.745 -25.118 -3.242 1.00 40.44 H new ATOM 0 HE3 LYS A 34 3.880 -25.941 -2.191 1.00 40.44 H new ATOM 0 HZ1 LYS A 34 3.184 -24.568 -0.610 1.00 14.12 H new ATOM 0 HZ2 LYS A 34 4.015 -23.317 -1.403 1.00 14.12 H new ATOM 0 HZ3 LYS A 34 2.364 -23.568 -1.710 1.00 14.12 H new ATOM 524 N ILE A 35 2.428 -25.012 -7.885 1.00 74.33 N ATOM 525 CA ILE A 35 1.602 -26.107 -8.377 1.00 41.21 C ATOM 526 C ILE A 35 2.420 -27.077 -9.223 1.00 13.22 C ATOM 527 O ILE A 35 3.305 -26.666 -9.973 1.00 64.34 O ATOM 528 CB ILE A 35 0.417 -25.586 -9.214 1.00 4.04 C ATOM 529 CG1 ILE A 35 -0.426 -24.611 -8.391 1.00 51.21 C ATOM 530 CG2 ILE A 35 -0.434 -26.747 -9.706 1.00 50.14 C ATOM 531 CD1 ILE A 35 -1.405 -23.809 -9.222 1.00 21.34 C ATOM 0 H ILE A 35 2.262 -24.118 -8.346 1.00 74.33 H new ATOM 0 HA ILE A 35 1.217 -26.629 -7.501 1.00 41.21 H new ATOM 0 HB ILE A 35 0.809 -25.055 -10.082 1.00 4.04 H new ATOM 0 HG12 ILE A 35 -0.976 -25.169 -7.633 1.00 51.21 H new ATOM 0 HG13 ILE A 35 0.237 -23.926 -7.863 1.00 51.21 H new ATOM 0 HG21 ILE A 35 -1.267 -26.364 -10.295 1.00 50.14 H new ATOM 0 HG22 ILE A 35 0.174 -27.408 -10.324 1.00 50.14 H new ATOM 0 HG23 ILE A 35 -0.820 -27.303 -8.852 1.00 50.14 H new ATOM 0 HD11 ILE A 35 -1.969 -23.139 -8.573 1.00 21.34 H new ATOM 0 HD12 ILE A 35 -0.860 -23.224 -9.963 1.00 21.34 H new ATOM 0 HD13 ILE A 35 -2.092 -24.486 -9.729 1.00 21.34 H new ATOM 543 N TRP A 36 2.117 -28.364 -9.097 1.00 0.52 N ATOM 544 CA TRP A 36 2.824 -29.392 -9.852 1.00 12.24 C ATOM 545 C TRP A 36 1.850 -30.236 -10.665 1.00 54.20 C ATOM 546 O TRP A 36 2.171 -31.352 -11.075 1.00 54.23 O ATOM 547 CB TRP A 36 3.627 -30.286 -8.906 1.00 60.11 C ATOM 548 CG TRP A 36 2.782 -30.971 -7.875 1.00 60.44 C ATOM 549 CD1 TRP A 36 2.002 -32.078 -8.058 1.00 14.53 C ATOM 550 CD2 TRP A 36 2.631 -30.594 -6.503 1.00 42.44 C ATOM 551 NE1 TRP A 36 1.375 -32.410 -6.882 1.00 13.11 N ATOM 552 CE2 TRP A 36 1.745 -31.516 -5.912 1.00 53.23 C ATOM 553 CE3 TRP A 36 3.159 -29.568 -5.714 1.00 73.23 C ATOM 554 CZ2 TRP A 36 1.376 -31.440 -4.571 1.00 12.44 C ATOM 555 CZ3 TRP A 36 2.792 -29.493 -4.383 1.00 34.21 C ATOM 556 CH2 TRP A 36 1.908 -30.425 -3.823 1.00 14.31 C ATOM 0 H TRP A 36 1.387 -28.720 -8.480 1.00 0.52 H new ATOM 0 HA TRP A 36 3.508 -28.897 -10.541 1.00 12.24 H new ATOM 0 HB2 TRP A 36 4.156 -31.039 -9.491 1.00 60.11 H new ATOM 0 HB3 TRP A 36 4.384 -29.684 -8.403 1.00 60.11 H new ATOM 0 HD1 TRP A 36 1.894 -32.613 -8.990 1.00 14.53 H new ATOM 0 HE1 TRP A 36 0.737 -33.195 -6.752 1.00 13.11 H new ATOM 0 HE3 TRP A 36 3.842 -28.846 -6.137 1.00 73.23 H new ATOM 0 HZ2 TRP A 36 0.694 -32.157 -4.137 1.00 12.44 H new ATOM 0 HZ3 TRP A 36 3.193 -28.703 -3.765 1.00 34.21 H new ATOM 0 HH2 TRP A 36 1.641 -30.341 -2.780 1.00 14.31 H new TER 567 TRP A 36