USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.0315 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0114 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 38:sc= 0.0308 USER MOD Single : A 8 SER OG : rot -52:sc= 0.535 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -134:sc= 0.584 (180deg=-0.68) USER MOD Single : A 23 HIS : no HD1:sc= -1.02 K(o=-1,f=-0.16) USER MOD Single : A 25 HIS : no HD1:sc= -2.51 K(o=-2.5,f=-3) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.232 X(o=-0.23,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.318 K(o=-0.32,f=-2.1) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.291 -22.598 6.351 1.00 0.00 N ATOM 2 CA GLY A 1 -17.860 -23.173 5.090 1.00 0.00 C ATOM 3 C GLY A 1 -16.361 -23.069 4.888 1.00 0.00 C ATOM 4 O GLY A 1 -15.598 -23.044 5.853 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.953 -23.248 6.821 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.464 -22.444 6.963 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.765 -21.689 6.174 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.157 -24.221 5.052 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.370 -22.667 4.270 1.00 0.00 H new ATOM 8 N SER A 2 -15.938 -23.011 3.629 1.00 0.00 N ATOM 9 CA SER A 2 -14.520 -22.916 3.303 1.00 0.00 C ATOM 10 C SER A 2 -14.220 -21.618 2.559 1.00 0.00 C ATOM 11 O SER A 2 -13.302 -20.881 2.918 1.00 0.00 O ATOM 12 CB SER A 2 -14.088 -24.114 2.456 1.00 0.00 C ATOM 13 OG SER A 2 -14.111 -25.310 3.216 1.00 0.00 O ATOM 0 H SER A 2 -16.557 -23.028 2.818 1.00 0.00 H new ATOM 0 HA SER A 2 -13.957 -22.919 4.236 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.750 -24.213 1.596 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.084 -23.945 2.067 1.00 0.00 H new ATOM 0 HG SER A 2 -13.833 -26.061 2.652 1.00 0.00 H new ATOM 19 N SER A 3 -15.002 -21.345 1.519 1.00 0.00 N ATOM 20 CA SER A 3 -14.819 -20.139 0.721 1.00 0.00 C ATOM 21 C SER A 3 -15.230 -18.899 1.508 1.00 0.00 C ATOM 22 O SER A 3 -14.545 -17.877 1.482 1.00 0.00 O ATOM 23 CB SER A 3 -15.632 -20.229 -0.572 1.00 0.00 C ATOM 24 OG SER A 3 -17.018 -20.336 -0.296 1.00 0.00 O ATOM 0 H SER A 3 -15.768 -21.943 1.210 1.00 0.00 H new ATOM 0 HA SER A 3 -13.761 -20.056 0.472 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.447 -19.346 -1.184 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.306 -21.093 -1.151 1.00 0.00 H new ATOM 0 HG SER A 3 -17.516 -20.390 -1.138 1.00 0.00 H new ATOM 30 N GLY A 4 -16.356 -18.996 2.209 1.00 0.00 N ATOM 31 CA GLY A 4 -16.840 -17.876 2.994 1.00 0.00 C ATOM 32 C GLY A 4 -17.425 -16.774 2.133 1.00 0.00 C ATOM 33 O GLY A 4 -16.864 -16.425 1.094 1.00 0.00 O ATOM 0 H GLY A 4 -16.941 -19.830 2.247 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.598 -18.227 3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.021 -17.472 3.589 1.00 0.00 H new ATOM 37 N SER A 5 -18.556 -16.226 2.565 1.00 0.00 N ATOM 38 CA SER A 5 -19.221 -15.160 1.823 1.00 0.00 C ATOM 39 C SER A 5 -19.063 -13.821 2.537 1.00 0.00 C ATOM 40 O SER A 5 -18.719 -12.813 1.920 1.00 0.00 O ATOM 41 CB SER A 5 -20.705 -15.484 1.643 1.00 0.00 C ATOM 42 OG SER A 5 -21.343 -14.516 0.828 1.00 0.00 O ATOM 0 H SER A 5 -19.031 -16.502 3.424 1.00 0.00 H new ATOM 0 HA SER A 5 -18.752 -15.086 0.842 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.813 -16.471 1.193 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.193 -15.523 2.617 1.00 0.00 H new ATOM 0 HG SER A 5 -22.290 -14.746 0.727 1.00 0.00 H new ATOM 48 N SER A 6 -19.318 -13.820 3.841 1.00 0.00 N ATOM 49 CA SER A 6 -19.208 -12.605 4.640 1.00 0.00 C ATOM 50 C SER A 6 -17.896 -11.882 4.353 1.00 0.00 C ATOM 51 O SER A 6 -16.827 -12.492 4.345 1.00 0.00 O ATOM 52 CB SER A 6 -19.304 -12.939 6.130 1.00 0.00 C ATOM 53 OG SER A 6 -18.375 -13.947 6.488 1.00 0.00 O ATOM 0 H SER A 6 -19.602 -14.647 4.367 1.00 0.00 H new ATOM 0 HA SER A 6 -20.032 -11.946 4.368 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.117 -12.042 6.720 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.315 -13.271 6.367 1.00 0.00 H new ATOM 0 HG SER A 6 -17.540 -13.814 5.992 1.00 0.00 H new ATOM 59 N GLY A 7 -17.986 -10.577 4.117 1.00 0.00 N ATOM 60 CA GLY A 7 -16.800 -9.791 3.832 1.00 0.00 C ATOM 61 C GLY A 7 -16.247 -9.106 5.066 1.00 0.00 C ATOM 62 O GLY A 7 -15.179 -9.468 5.560 1.00 0.00 O ATOM 0 H GLY A 7 -18.859 -10.050 4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.033 -10.438 3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.038 -9.040 3.079 1.00 0.00 H new ATOM 66 N SER A 8 -16.975 -8.112 5.565 1.00 0.00 N ATOM 67 CA SER A 8 -16.549 -7.371 6.747 1.00 0.00 C ATOM 68 C SER A 8 -15.123 -6.856 6.579 1.00 0.00 C ATOM 69 O SER A 8 -14.306 -6.949 7.494 1.00 0.00 O ATOM 70 CB SER A 8 -16.640 -8.257 7.991 1.00 0.00 C ATOM 71 OG SER A 8 -16.351 -7.519 9.165 1.00 0.00 O ATOM 0 H SER A 8 -17.862 -7.801 5.169 1.00 0.00 H new ATOM 0 HA SER A 8 -17.214 -6.516 6.869 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.640 -8.685 8.064 1.00 0.00 H new ATOM 0 HB3 SER A 8 -15.942 -9.090 7.900 1.00 0.00 H new ATOM 0 HG SER A 8 -15.497 -7.050 9.055 1.00 0.00 H new ATOM 77 N GLY A 9 -14.832 -6.311 5.402 1.00 0.00 N ATOM 78 CA GLY A 9 -13.504 -5.788 5.134 1.00 0.00 C ATOM 79 C GLY A 9 -13.281 -5.499 3.663 1.00 0.00 C ATOM 80 O GLY A 9 -12.411 -6.098 3.032 1.00 0.00 O ATOM 0 H GLY A 9 -15.492 -6.222 4.629 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.355 -4.873 5.708 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.758 -6.505 5.477 1.00 0.00 H new ATOM 84 N GLU A 10 -14.070 -4.580 3.115 1.00 0.00 N ATOM 85 CA GLU A 10 -13.954 -4.216 1.708 1.00 0.00 C ATOM 86 C GLU A 10 -12.966 -3.068 1.523 1.00 0.00 C ATOM 87 O GLU A 10 -13.358 -1.934 1.247 1.00 0.00 O ATOM 88 CB GLU A 10 -15.322 -3.822 1.147 1.00 0.00 C ATOM 89 CG GLU A 10 -15.376 -3.811 -0.372 1.00 0.00 C ATOM 90 CD GLU A 10 -16.796 -3.819 -0.905 1.00 0.00 C ATOM 91 OE1 GLU A 10 -17.653 -3.122 -0.322 1.00 0.00 O ATOM 92 OE2 GLU A 10 -17.049 -4.523 -1.905 1.00 0.00 O ATOM 0 H GLU A 10 -14.796 -4.075 3.624 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.582 -5.084 1.163 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.074 -4.516 1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.587 -2.832 1.519 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.857 -2.928 -0.744 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.842 -4.680 -0.757 1.00 0.00 H new ATOM 99 N LYS A 11 -11.681 -3.370 1.676 1.00 0.00 N ATOM 100 CA LYS A 11 -10.635 -2.366 1.526 1.00 0.00 C ATOM 101 C LYS A 11 -9.591 -2.816 0.509 1.00 0.00 C ATOM 102 O LYS A 11 -8.459 -3.155 0.854 1.00 0.00 O ATOM 103 CB LYS A 11 -9.965 -2.092 2.874 1.00 0.00 C ATOM 104 CG LYS A 11 -10.922 -1.579 3.936 1.00 0.00 C ATOM 105 CD LYS A 11 -10.393 -1.840 5.336 1.00 0.00 C ATOM 106 CE LYS A 11 -11.148 -1.030 6.378 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.665 -1.312 7.758 1.00 0.00 N ATOM 0 H LYS A 11 -11.339 -4.303 1.904 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.097 -1.447 1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.497 -3.010 3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.168 -1.362 2.732 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.079 -0.509 3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.892 -2.062 3.817 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.480 -2.902 5.567 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.333 -1.590 5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.034 0.033 6.164 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.212 -1.256 6.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.205 -0.740 8.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.797 -2.321 7.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.656 -1.072 7.828 1.00 0.00 H new ATOM 121 N PRO A 12 -9.977 -2.820 -0.775 1.00 0.00 N ATOM 122 CA PRO A 12 -9.088 -3.225 -1.868 1.00 0.00 C ATOM 123 C PRO A 12 -7.967 -2.219 -2.107 1.00 0.00 C ATOM 124 O PRO A 12 -7.107 -2.424 -2.963 1.00 0.00 O ATOM 125 CB PRO A 12 -10.021 -3.283 -3.081 1.00 0.00 C ATOM 126 CG PRO A 12 -11.132 -2.347 -2.750 1.00 0.00 C ATOM 127 CD PRO A 12 -11.312 -2.429 -1.260 1.00 0.00 C ATOM 0 HA PRO A 12 -8.584 -4.167 -1.655 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.505 -2.979 -3.992 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.392 -4.294 -3.247 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.890 -1.330 -3.059 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.048 -2.629 -3.270 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.628 -1.474 -0.840 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.070 -3.163 -0.987 1.00 0.00 H new ATOM 135 N TYR A 13 -7.983 -1.131 -1.344 1.00 0.00 N ATOM 136 CA TYR A 13 -6.969 -0.092 -1.474 1.00 0.00 C ATOM 137 C TYR A 13 -5.742 -0.420 -0.629 1.00 0.00 C ATOM 138 O TYR A 13 -5.420 0.291 0.323 1.00 0.00 O ATOM 139 CB TYR A 13 -7.541 1.264 -1.057 1.00 0.00 C ATOM 140 CG TYR A 13 -8.554 1.820 -2.032 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.638 1.058 -2.448 1.00 0.00 C ATOM 142 CD2 TYR A 13 -8.426 3.108 -2.537 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.565 1.561 -3.340 1.00 0.00 C ATOM 144 CE2 TYR A 13 -9.349 3.621 -3.429 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.416 2.843 -3.827 1.00 0.00 C ATOM 146 OH TYR A 13 -11.338 3.349 -4.715 1.00 0.00 O ATOM 0 H TYR A 13 -8.687 -0.946 -0.629 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.666 -0.045 -2.520 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.008 1.166 -0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.723 1.977 -0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.758 0.054 -2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.591 3.719 -2.227 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.401 0.954 -3.654 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.235 4.624 -3.812 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.088 4.265 -4.960 1.00 0.00 H new ATOM 156 N LYS A 14 -5.058 -1.502 -0.986 1.00 0.00 N ATOM 157 CA LYS A 14 -3.865 -1.927 -0.264 1.00 0.00 C ATOM 158 C LYS A 14 -2.624 -1.221 -0.802 1.00 0.00 C ATOM 159 O LYS A 14 -2.479 -1.034 -2.010 1.00 0.00 O ATOM 160 CB LYS A 14 -3.690 -3.443 -0.372 1.00 0.00 C ATOM 161 CG LYS A 14 -2.592 -3.994 0.521 1.00 0.00 C ATOM 162 CD LYS A 14 -2.674 -5.507 0.636 1.00 0.00 C ATOM 163 CE LYS A 14 -2.150 -5.993 1.979 1.00 0.00 C ATOM 164 NZ LYS A 14 -2.316 -7.464 2.140 1.00 0.00 N ATOM 0 H LYS A 14 -5.310 -2.101 -1.772 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.990 -1.657 0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.632 -3.928 -0.117 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.469 -3.702 -1.407 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.619 -3.711 0.120 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.670 -3.548 1.513 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.708 -5.827 0.510 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.099 -5.966 -0.168 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.095 -5.734 2.072 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.677 -5.478 2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.947 -7.756 3.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.325 -7.709 2.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.792 -7.957 1.389 1.00 0.00 H new ATOM 178 N CYS A 15 -1.730 -0.834 0.102 1.00 0.00 N ATOM 179 CA CYS A 15 -0.501 -0.150 -0.282 1.00 0.00 C ATOM 180 C CYS A 15 0.594 -1.155 -0.631 1.00 0.00 C ATOM 181 O CYS A 15 1.009 -1.953 0.210 1.00 0.00 O ATOM 182 CB CYS A 15 -0.027 0.765 0.849 1.00 0.00 C ATOM 183 SG CYS A 15 1.679 1.370 0.650 1.00 0.00 S ATOM 0 H CYS A 15 -1.834 -0.983 1.106 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.711 0.454 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.699 1.621 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.102 0.226 1.794 1.00 0.00 H new ATOM 188 N SER A 16 1.057 -1.109 -1.876 1.00 0.00 N ATOM 189 CA SER A 16 2.101 -2.016 -2.337 1.00 0.00 C ATOM 190 C SER A 16 3.483 -1.408 -2.124 1.00 0.00 C ATOM 191 O SER A 16 4.382 -1.579 -2.947 1.00 0.00 O ATOM 192 CB SER A 16 1.900 -2.347 -3.817 1.00 0.00 C ATOM 193 OG SER A 16 2.463 -3.607 -4.139 1.00 0.00 O ATOM 0 H SER A 16 0.725 -0.453 -2.583 1.00 0.00 H new ATOM 0 HA SER A 16 2.034 -2.934 -1.753 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.835 -2.351 -4.051 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.359 -1.572 -4.432 1.00 0.00 H new ATOM 0 HG SER A 16 2.320 -3.796 -5.090 1.00 0.00 H new ATOM 199 N GLU A 17 3.644 -0.696 -1.013 1.00 0.00 N ATOM 200 CA GLU A 17 4.917 -0.061 -0.691 1.00 0.00 C ATOM 201 C GLU A 17 5.372 -0.437 0.716 1.00 0.00 C ATOM 202 O GLU A 17 6.568 -0.560 0.982 1.00 0.00 O ATOM 203 CB GLU A 17 4.798 1.460 -0.811 1.00 0.00 C ATOM 204 CG GLU A 17 4.240 1.924 -2.146 1.00 0.00 C ATOM 205 CD GLU A 17 2.725 1.889 -2.189 1.00 0.00 C ATOM 206 OE1 GLU A 17 2.095 2.846 -1.693 1.00 0.00 O ATOM 207 OE2 GLU A 17 2.169 0.904 -2.720 1.00 0.00 O ATOM 0 H GLU A 17 2.910 -0.544 -0.321 1.00 0.00 H new ATOM 0 HA GLU A 17 5.662 -0.417 -1.402 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.157 1.830 -0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.782 1.906 -0.663 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.582 2.940 -2.345 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.637 1.292 -2.941 1.00 0.00 H new ATOM 214 N CYS A 18 4.410 -0.616 1.615 1.00 0.00 N ATOM 215 CA CYS A 18 4.710 -0.977 2.995 1.00 0.00 C ATOM 216 C CYS A 18 3.911 -2.205 3.422 1.00 0.00 C ATOM 217 O CYS A 18 4.455 -3.140 4.009 1.00 0.00 O ATOM 218 CB CYS A 18 4.403 0.195 3.929 1.00 0.00 C ATOM 219 SG CYS A 18 2.639 0.646 4.001 1.00 0.00 S ATOM 0 H CYS A 18 3.415 -0.517 1.412 1.00 0.00 H new ATOM 0 HA CYS A 18 5.772 -1.216 3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.744 -0.056 4.933 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.976 1.064 3.605 1.00 0.00 H new ATOM 224 N GLY A 19 2.615 -2.194 3.124 1.00 0.00 N ATOM 225 CA GLY A 19 1.762 -3.311 3.484 1.00 0.00 C ATOM 226 C GLY A 19 0.581 -2.888 4.335 1.00 0.00 C ATOM 227 O GLY A 19 0.267 -3.530 5.338 1.00 0.00 O ATOM 0 H GLY A 19 2.141 -1.431 2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.398 -3.793 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.349 -4.053 4.026 1.00 0.00 H new ATOM 231 N LYS A 20 -0.075 -1.804 3.937 1.00 0.00 N ATOM 232 CA LYS A 20 -1.228 -1.294 4.670 1.00 0.00 C ATOM 233 C LYS A 20 -2.493 -1.377 3.821 1.00 0.00 C ATOM 234 O LYS A 20 -2.434 -1.689 2.632 1.00 0.00 O ATOM 235 CB LYS A 20 -0.985 0.154 5.101 1.00 0.00 C ATOM 236 CG LYS A 20 0.066 0.296 6.189 1.00 0.00 C ATOM 237 CD LYS A 20 0.328 1.754 6.525 1.00 0.00 C ATOM 238 CE LYS A 20 -0.591 2.244 7.634 1.00 0.00 C ATOM 239 NZ LYS A 20 -1.859 2.808 7.095 1.00 0.00 N ATOM 0 H LYS A 20 0.172 -1.261 3.110 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.365 -1.913 5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.678 0.736 4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.923 0.581 5.455 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.263 -0.231 7.085 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.993 -0.176 5.864 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.367 1.877 6.831 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.183 2.365 5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.819 1.418 8.308 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.077 3.004 8.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.067 3.710 7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.760 2.968 6.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.637 2.140 7.267 1.00 0.00 H new ATOM 253 N ALA A 21 -3.635 -1.094 4.439 1.00 0.00 N ATOM 254 CA ALA A 21 -4.912 -1.133 3.738 1.00 0.00 C ATOM 255 C ALA A 21 -5.828 -0.005 4.203 1.00 0.00 C ATOM 256 O ALA A 21 -5.963 0.244 5.401 1.00 0.00 O ATOM 257 CB ALA A 21 -5.586 -2.481 3.945 1.00 0.00 C ATOM 0 H ALA A 21 -3.702 -0.835 5.423 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.719 -0.995 2.674 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.539 -2.496 3.416 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.944 -3.272 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.759 -2.642 5.009 1.00 0.00 H new ATOM 263 N PHE A 22 -6.455 0.673 3.248 1.00 0.00 N ATOM 264 CA PHE A 22 -7.356 1.776 3.560 1.00 0.00 C ATOM 265 C PHE A 22 -8.716 1.571 2.898 1.00 0.00 C ATOM 266 O PHE A 22 -8.837 0.834 1.919 1.00 0.00 O ATOM 267 CB PHE A 22 -6.749 3.104 3.103 1.00 0.00 C ATOM 268 CG PHE A 22 -5.277 3.218 3.380 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.355 2.577 2.568 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.816 3.964 4.452 1.00 0.00 C ATOM 271 CE1 PHE A 22 -2.999 2.680 2.820 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.463 4.071 4.709 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.553 3.427 3.893 1.00 0.00 C ATOM 0 H PHE A 22 -6.356 0.478 2.252 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.497 1.802 4.640 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.919 3.223 2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.269 3.922 3.601 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.699 1.990 1.729 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.523 4.468 5.095 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.290 2.177 2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.117 4.658 5.547 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.495 3.507 4.094 1.00 0.00 H new ATOM 283 N HIS A 23 -9.736 2.228 3.440 1.00 0.00 N ATOM 284 CA HIS A 23 -11.088 2.118 2.903 1.00 0.00 C ATOM 285 C HIS A 23 -11.374 3.247 1.917 1.00 0.00 C ATOM 286 O HIS A 23 -11.927 3.019 0.841 1.00 0.00 O ATOM 287 CB HIS A 23 -12.113 2.143 4.037 1.00 0.00 C ATOM 288 CG HIS A 23 -13.500 1.787 3.598 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.277 0.850 4.246 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.250 2.249 2.570 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.444 0.750 3.635 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.453 1.589 2.615 1.00 0.00 N ATOM 0 H HIS A 23 -9.653 2.842 4.250 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.167 1.168 2.374 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.798 1.449 4.816 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.126 3.138 4.482 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -13.957 2.997 1.849 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.253 0.094 3.921 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.228 1.725 1.966 1.00 0.00 H new ATOM 300 N ARG A 24 -10.996 4.464 2.293 1.00 0.00 N ATOM 301 CA ARG A 24 -11.213 5.628 1.443 1.00 0.00 C ATOM 302 C ARG A 24 -9.945 5.984 0.673 1.00 0.00 C ATOM 303 O ARG A 24 -8.882 6.179 1.263 1.00 0.00 O ATOM 304 CB ARG A 24 -11.664 6.824 2.284 1.00 0.00 C ATOM 305 CG ARG A 24 -13.166 6.873 2.516 1.00 0.00 C ATOM 306 CD ARG A 24 -13.557 8.063 3.378 1.00 0.00 C ATOM 307 NE ARG A 24 -13.845 9.249 2.576 1.00 0.00 N ATOM 308 CZ ARG A 24 -14.596 10.259 3.001 1.00 0.00 C ATOM 309 NH1 ARG A 24 -15.132 10.227 4.213 1.00 0.00 N ATOM 310 NH2 ARG A 24 -14.812 11.304 2.213 1.00 0.00 N ATOM 0 H ARG A 24 -10.538 4.670 3.181 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.996 5.381 0.726 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.157 6.791 3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.351 7.744 1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.682 6.931 1.558 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.491 5.951 2.997 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.433 7.807 3.974 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.750 8.285 4.077 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.448 9.305 1.638 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.968 9.425 4.822 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.708 11.004 4.537 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.401 11.333 1.280 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.389 12.079 2.540 1.00 0.00 H new ATOM 324 N HIS A 25 -10.064 6.067 -0.649 1.00 0.00 N ATOM 325 CA HIS A 25 -8.927 6.399 -1.500 1.00 0.00 C ATOM 326 C HIS A 25 -8.056 7.470 -0.849 1.00 0.00 C ATOM 327 O HIS A 25 -6.864 7.262 -0.624 1.00 0.00 O ATOM 328 CB HIS A 25 -9.411 6.881 -2.868 1.00 0.00 C ATOM 329 CG HIS A 25 -8.349 6.852 -3.923 1.00 0.00 C ATOM 330 ND1 HIS A 25 -7.100 7.409 -3.749 1.00 0.00 N ATOM 331 CD2 HIS A 25 -8.354 6.327 -5.171 1.00 0.00 C ATOM 332 CE1 HIS A 25 -6.383 7.230 -4.844 1.00 0.00 C ATOM 333 NE2 HIS A 25 -7.121 6.575 -5.722 1.00 0.00 N ATOM 0 H HIS A 25 -10.936 5.909 -1.154 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.327 5.498 -1.632 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.247 6.259 -3.188 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.789 7.899 -2.773 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.175 5.809 -5.645 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.367 7.563 -4.995 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.823 6.298 -6.658 1.00 0.00 H new ATOM 341 N THR A 26 -8.660 8.616 -0.550 1.00 0.00 N ATOM 342 CA THR A 26 -7.940 9.719 0.073 1.00 0.00 C ATOM 343 C THR A 26 -6.873 9.207 1.034 1.00 0.00 C ATOM 344 O THR A 26 -5.730 9.664 1.009 1.00 0.00 O ATOM 345 CB THR A 26 -8.896 10.655 0.836 1.00 0.00 C ATOM 346 OG1 THR A 26 -9.859 11.213 -0.065 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.126 11.774 1.521 1.00 0.00 C ATOM 0 H THR A 26 -9.646 8.804 -0.729 1.00 0.00 H new ATOM 0 HA THR A 26 -7.462 10.278 -0.731 1.00 0.00 H new ATOM 0 HB THR A 26 -9.410 10.070 1.599 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.464 11.805 0.429 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.822 12.422 2.053 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.415 11.347 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.588 12.356 0.773 1.00 0.00 H new ATOM 355 N HIS A 27 -7.254 8.254 1.879 1.00 0.00 N ATOM 356 CA HIS A 27 -6.328 7.678 2.849 1.00 0.00 C ATOM 357 C HIS A 27 -5.158 6.997 2.145 1.00 0.00 C ATOM 358 O HIS A 27 -3.995 7.275 2.441 1.00 0.00 O ATOM 359 CB HIS A 27 -7.054 6.674 3.744 1.00 0.00 C ATOM 360 CG HIS A 27 -8.035 7.308 4.682 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.223 6.877 5.978 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.883 8.348 4.507 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.146 7.623 6.559 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.562 8.524 5.687 1.00 0.00 N ATOM 0 H HIS A 27 -8.196 7.865 1.912 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.937 8.487 3.466 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.578 5.953 3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.318 6.117 4.323 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.003 8.931 3.606 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.500 7.515 7.574 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.272 9.235 5.862 1.00 0.00 H new ATOM 372 N LEU A 28 -5.474 6.105 1.213 1.00 0.00 N ATOM 373 CA LEU A 28 -4.449 5.383 0.467 1.00 0.00 C ATOM 374 C LEU A 28 -3.518 6.351 -0.257 1.00 0.00 C ATOM 375 O LEU A 28 -2.297 6.259 -0.139 1.00 0.00 O ATOM 376 CB LEU A 28 -5.098 4.432 -0.541 1.00 0.00 C ATOM 377 CG LEU A 28 -4.157 3.794 -1.564 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.314 2.710 -0.910 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.948 3.226 -2.733 1.00 0.00 C ATOM 0 H LEU A 28 -6.431 5.864 0.956 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.859 4.803 1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.597 3.635 0.011 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.872 4.979 -1.080 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.487 4.565 -1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.651 2.267 -1.653 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.720 3.146 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.967 1.939 -0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.263 2.776 -3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.642 2.468 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.507 4.027 -3.217 1.00 0.00 H new ATOM 391 N ASN A 29 -4.105 7.281 -1.003 1.00 0.00 N ATOM 392 CA ASN A 29 -3.328 8.268 -1.745 1.00 0.00 C ATOM 393 C ASN A 29 -2.474 9.109 -0.800 1.00 0.00 C ATOM 394 O ASN A 29 -1.247 9.098 -0.882 1.00 0.00 O ATOM 395 CB ASN A 29 -4.257 9.175 -2.554 1.00 0.00 C ATOM 396 CG ASN A 29 -3.495 10.189 -3.386 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.267 10.144 -3.467 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.221 11.110 -4.008 1.00 0.00 N ATOM 0 H ASN A 29 -5.115 7.372 -1.110 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.666 7.735 -2.428 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.877 8.563 -3.210 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.931 9.698 -1.875 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.763 11.819 -4.581 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.237 11.109 -3.912 1.00 0.00 H new ATOM 405 N GLU A 30 -3.134 9.836 0.096 1.00 0.00 N ATOM 406 CA GLU A 30 -2.435 10.683 1.055 1.00 0.00 C ATOM 407 C GLU A 30 -1.305 9.916 1.736 1.00 0.00 C ATOM 408 O GLU A 30 -0.286 10.494 2.115 1.00 0.00 O ATOM 409 CB GLU A 30 -3.411 11.215 2.107 1.00 0.00 C ATOM 410 CG GLU A 30 -4.263 12.373 1.615 1.00 0.00 C ATOM 411 CD GLU A 30 -3.574 13.714 1.778 1.00 0.00 C ATOM 412 OE1 GLU A 30 -3.511 14.213 2.921 1.00 0.00 O ATOM 413 OE2 GLU A 30 -3.098 14.264 0.763 1.00 0.00 O ATOM 0 H GLU A 30 -4.151 9.855 0.178 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.005 11.524 0.511 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.065 10.404 2.427 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.848 11.536 2.984 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.507 12.219 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.206 12.384 2.162 1.00 0.00 H new ATOM 420 N HIS A 31 -1.494 8.609 1.890 1.00 0.00 N ATOM 421 CA HIS A 31 -0.492 7.761 2.525 1.00 0.00 C ATOM 422 C HIS A 31 0.709 7.558 1.607 1.00 0.00 C ATOM 423 O HIS A 31 1.847 7.838 1.985 1.00 0.00 O ATOM 424 CB HIS A 31 -1.099 6.408 2.897 1.00 0.00 C ATOM 425 CG HIS A 31 -0.078 5.342 3.150 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.468 5.103 4.394 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.496 4.449 2.311 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.334 4.110 4.309 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.370 3.694 3.055 1.00 0.00 N ATOM 0 H HIS A 31 -2.332 8.115 1.584 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.153 8.260 3.433 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.715 6.528 3.788 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.760 6.083 2.094 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.239 5.614 5.247 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.303 4.348 1.253 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.914 3.706 5.125 1.00 0.00 H new ATOM 437 N ARG A 32 0.448 7.069 0.399 1.00 0.00 N ATOM 438 CA ARG A 32 1.508 6.826 -0.572 1.00 0.00 C ATOM 439 C ARG A 32 2.557 7.933 -0.520 1.00 0.00 C ATOM 440 O ARG A 32 3.719 7.718 -0.868 1.00 0.00 O ATOM 441 CB ARG A 32 0.924 6.729 -1.983 1.00 0.00 C ATOM 442 CG ARG A 32 0.290 5.382 -2.288 1.00 0.00 C ATOM 443 CD ARG A 32 -0.559 5.439 -3.549 1.00 0.00 C ATOM 444 NE ARG A 32 0.252 5.342 -4.759 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.244 5.045 -5.955 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.542 4.817 -6.099 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.558 4.976 -7.009 1.00 0.00 N ATOM 0 H ARG A 32 -0.488 6.833 0.070 1.00 0.00 H new ATOM 0 HA ARG A 32 1.988 5.881 -0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.176 7.511 -2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.714 6.922 -2.708 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.070 4.630 -2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.328 5.070 -1.446 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.286 4.627 -3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.123 6.372 -3.564 1.00 0.00 H new ATOM 0 HE ARG A 32 1.255 5.512 -4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.162 4.870 -5.291 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.921 4.589 -7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.557 5.151 -6.902 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.176 4.748 -7.927 1.00 0.00 H new ATOM 461 N ARG A 33 2.140 9.117 -0.083 1.00 0.00 N ATOM 462 CA ARG A 33 3.043 10.258 0.013 1.00 0.00 C ATOM 463 C ARG A 33 4.325 9.875 0.746 1.00 0.00 C ATOM 464 O ARG A 33 5.428 10.103 0.247 1.00 0.00 O ATOM 465 CB ARG A 33 2.357 11.418 0.735 1.00 0.00 C ATOM 466 CG ARG A 33 1.194 12.016 -0.040 1.00 0.00 C ATOM 467 CD ARG A 33 0.862 13.418 0.447 1.00 0.00 C ATOM 468 NE ARG A 33 0.409 13.423 1.835 1.00 0.00 N ATOM 469 CZ ARG A 33 0.500 14.480 2.634 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.024 15.612 2.184 1.00 0.00 N ATOM 471 NH2 ARG A 33 0.067 14.407 3.886 1.00 0.00 N ATOM 0 H ARG A 33 1.183 9.311 0.210 1.00 0.00 H new ATOM 0 HA ARG A 33 3.303 10.571 -0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.997 11.070 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.092 12.199 0.930 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.440 12.047 -1.101 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.318 11.376 0.065 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.743 14.053 0.351 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.088 13.848 -0.188 1.00 0.00 H new ATOM 0 HE ARG A 33 0.000 12.568 2.212 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.358 15.672 1.222 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.093 16.422 2.800 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.337 13.538 4.236 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.138 15.220 4.498 1.00 0.00 H new ATOM 485 N ILE A 34 4.173 9.294 1.931 1.00 0.00 N ATOM 486 CA ILE A 34 5.318 8.880 2.731 1.00 0.00 C ATOM 487 C ILE A 34 6.280 8.024 1.914 1.00 0.00 C ATOM 488 O ILE A 34 7.440 7.846 2.287 1.00 0.00 O ATOM 489 CB ILE A 34 4.878 8.090 3.978 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.271 6.746 3.568 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.883 8.900 4.795 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.470 5.655 4.597 1.00 0.00 C ATOM 0 H ILE A 34 3.267 9.099 2.358 1.00 0.00 H new ATOM 0 HA ILE A 34 5.826 9.791 3.048 1.00 0.00 H new ATOM 0 HB ILE A 34 5.754 7.898 4.597 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.203 6.877 3.391 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.714 6.429 2.624 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.582 8.328 5.673 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.347 9.834 5.112 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.006 9.120 4.186 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.015 4.731 4.240 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.536 5.496 4.757 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.002 5.951 5.536 1.00 0.00 H new ATOM 504 N HIS A 35 5.791 7.498 0.795 1.00 0.00 N ATOM 505 CA HIS A 35 6.607 6.663 -0.078 1.00 0.00 C ATOM 506 C HIS A 35 7.132 7.466 -1.264 1.00 0.00 C ATOM 507 O HIS A 35 8.190 7.161 -1.815 1.00 0.00 O ATOM 508 CB HIS A 35 5.798 5.465 -0.576 1.00 0.00 C ATOM 509 CG HIS A 35 5.447 4.488 0.503 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.386 3.916 1.335 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.251 3.984 0.886 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.783 3.101 2.182 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.487 3.124 1.931 1.00 0.00 N ATOM 0 H HIS A 35 4.833 7.636 0.472 1.00 0.00 H new ATOM 0 HA HIS A 35 7.459 6.302 0.499 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.880 5.825 -1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.367 4.950 -1.350 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.390 4.094 1.302 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.290 4.215 0.451 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.268 2.516 2.949 1.00 0.00 H new ATOM 521 N THR A 36 6.385 8.495 -1.653 1.00 0.00 N ATOM 522 CA THR A 36 6.774 9.341 -2.774 1.00 0.00 C ATOM 523 C THR A 36 7.034 10.772 -2.318 1.00 0.00 C ATOM 524 O THR A 36 6.135 11.449 -1.821 1.00 0.00 O ATOM 525 CB THR A 36 5.692 9.352 -3.870 1.00 0.00 C ATOM 526 OG1 THR A 36 6.087 10.218 -4.940 1.00 0.00 O ATOM 527 CG2 THR A 36 4.355 9.812 -3.307 1.00 0.00 C ATOM 0 H THR A 36 5.507 8.762 -1.208 1.00 0.00 H new ATOM 0 HA THR A 36 7.692 8.921 -3.184 1.00 0.00 H new ATOM 0 HB THR A 36 5.579 8.336 -4.248 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.394 10.218 -5.633 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.607 9.812 -4.100 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.042 9.134 -2.512 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.457 10.820 -2.905 1.00 0.00 H new ATOM 535 N GLY A 37 8.271 11.228 -2.492 1.00 0.00 N ATOM 536 CA GLY A 37 8.627 12.577 -2.094 1.00 0.00 C ATOM 537 C GLY A 37 9.836 13.103 -2.843 1.00 0.00 C ATOM 538 O GLY A 37 10.578 12.335 -3.454 1.00 0.00 O ATOM 0 H GLY A 37 9.033 10.687 -2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.779 13.239 -2.268 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.831 12.595 -1.023 1.00 0.00 H new ATOM 542 N TYR A 38 10.032 14.416 -2.798 1.00 0.00 N ATOM 543 CA TYR A 38 11.156 15.044 -3.482 1.00 0.00 C ATOM 544 C TYR A 38 12.372 15.130 -2.565 1.00 0.00 C ATOM 545 O TYR A 38 12.239 15.207 -1.344 1.00 0.00 O ATOM 546 CB TYR A 38 10.769 16.443 -3.966 1.00 0.00 C ATOM 547 CG TYR A 38 10.945 17.517 -2.916 1.00 0.00 C ATOM 548 CD1 TYR A 38 10.041 17.648 -1.869 1.00 0.00 C ATOM 549 CD2 TYR A 38 12.016 18.400 -2.972 1.00 0.00 C ATOM 550 CE1 TYR A 38 10.198 18.629 -0.909 1.00 0.00 C ATOM 551 CE2 TYR A 38 12.182 19.383 -2.015 1.00 0.00 C ATOM 552 CZ TYR A 38 11.270 19.493 -0.986 1.00 0.00 C ATOM 553 OH TYR A 38 11.431 20.470 -0.030 1.00 0.00 O ATOM 0 H TYR A 38 9.427 15.066 -2.295 1.00 0.00 H new ATOM 0 HA TYR A 38 11.415 14.428 -4.343 1.00 0.00 H new ATOM 0 HB2 TYR A 38 11.372 16.697 -4.838 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.729 16.431 -4.291 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.202 16.972 -1.805 1.00 0.00 H new ATOM 0 HD2 TYR A 38 12.731 18.317 -3.777 1.00 0.00 H new ATOM 0 HE1 TYR A 38 9.485 18.719 -0.103 1.00 0.00 H new ATOM 0 HE2 TYR A 38 13.021 20.061 -2.072 1.00 0.00 H new ATOM 0 HH TYR A 38 12.236 20.993 -0.229 1.00 0.00 H new ATOM 563 N ARG A 39 13.559 15.117 -3.164 1.00 0.00 N ATOM 564 CA ARG A 39 14.800 15.192 -2.403 1.00 0.00 C ATOM 565 C ARG A 39 15.549 16.486 -2.711 1.00 0.00 C ATOM 566 O ARG A 39 15.507 17.006 -3.826 1.00 0.00 O ATOM 567 CB ARG A 39 15.690 13.988 -2.717 1.00 0.00 C ATOM 568 CG ARG A 39 16.313 14.037 -4.102 1.00 0.00 C ATOM 569 CD ARG A 39 17.108 12.775 -4.400 1.00 0.00 C ATOM 570 NE ARG A 39 17.569 12.732 -5.785 1.00 0.00 N ATOM 571 CZ ARG A 39 17.957 11.618 -6.396 1.00 0.00 C ATOM 572 NH1 ARG A 39 17.940 10.462 -5.748 1.00 0.00 N ATOM 573 NH2 ARG A 39 18.363 11.660 -7.659 1.00 0.00 N ATOM 0 H ARG A 39 13.687 15.055 -4.174 1.00 0.00 H new ATOM 0 HA ARG A 39 14.548 15.182 -1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 39 16.484 13.930 -1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.099 13.076 -2.625 1.00 0.00 H new ATOM 0 HG2 ARG A 39 15.530 14.160 -4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 39 16.966 14.906 -4.178 1.00 0.00 H new ATOM 0 HD2 ARG A 39 17.966 12.721 -3.731 1.00 0.00 H new ATOM 0 HD3 ARG A 39 16.490 11.901 -4.197 1.00 0.00 H new ATOM 0 HE ARG A 39 17.594 13.605 -6.312 1.00 0.00 H new ATOM 0 HH11 ARG A 39 17.628 10.426 -4.777 1.00 0.00 H new ATOM 0 HH12 ARG A 39 18.238 9.608 -6.220 1.00 0.00 H new ATOM 0 HH21 ARG A 39 18.377 12.548 -8.161 1.00 0.00 H new ATOM 0 HH22 ARG A 39 18.661 10.804 -8.128 1.00 0.00 H new ATOM 587 N PRO A 40 16.250 17.019 -1.699 1.00 0.00 N ATOM 588 CA PRO A 40 17.022 18.258 -1.837 1.00 0.00 C ATOM 589 C PRO A 40 18.249 18.081 -2.725 1.00 0.00 C ATOM 590 O PRO A 40 19.278 17.570 -2.283 1.00 0.00 O ATOM 591 CB PRO A 40 17.442 18.576 -0.400 1.00 0.00 C ATOM 592 CG PRO A 40 17.443 17.258 0.295 1.00 0.00 C ATOM 593 CD PRO A 40 16.345 16.453 -0.343 1.00 0.00 C ATOM 0 HA PRO A 40 16.441 19.050 -2.311 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.428 19.040 -0.369 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.747 19.271 0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.406 16.760 0.186 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.267 17.380 1.364 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.588 15.391 -0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.406 16.553 0.201 1.00 0.00 H new ATOM 601 N SER A 41 18.133 18.506 -3.979 1.00 0.00 N ATOM 602 CA SER A 41 19.233 18.391 -4.929 1.00 0.00 C ATOM 603 C SER A 41 20.503 19.025 -4.370 1.00 0.00 C ATOM 604 O SER A 41 20.493 20.172 -3.924 1.00 0.00 O ATOM 605 CB SER A 41 18.859 19.055 -6.256 1.00 0.00 C ATOM 606 OG SER A 41 18.083 18.184 -7.061 1.00 0.00 O ATOM 0 H SER A 41 17.289 18.933 -4.360 1.00 0.00 H new ATOM 0 HA SER A 41 19.423 17.332 -5.101 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.301 19.971 -6.063 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.765 19.340 -6.792 1.00 0.00 H new ATOM 0 HG SER A 41 17.855 18.632 -7.902 1.00 0.00 H new ATOM 612 N GLY A 42 21.596 18.270 -4.399 1.00 0.00 N ATOM 613 CA GLY A 42 22.859 18.773 -3.892 1.00 0.00 C ATOM 614 C GLY A 42 24.033 17.900 -4.289 1.00 0.00 C ATOM 615 O GLY A 42 23.917 16.679 -4.396 1.00 0.00 O ATOM 0 H GLY A 42 21.630 17.318 -4.765 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.020 19.784 -4.265 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.810 18.839 -2.805 1.00 0.00 H new ATOM 619 N PRO A 43 25.195 18.530 -4.517 1.00 0.00 N ATOM 620 CA PRO A 43 26.416 17.822 -4.909 1.00 0.00 C ATOM 621 C PRO A 43 26.985 16.975 -3.775 1.00 0.00 C ATOM 622 O PRO A 43 27.864 16.141 -3.991 1.00 0.00 O ATOM 623 CB PRO A 43 27.383 18.953 -5.269 1.00 0.00 C ATOM 624 CG PRO A 43 26.900 20.126 -4.488 1.00 0.00 C ATOM 625 CD PRO A 43 25.405 19.984 -4.408 1.00 0.00 C ATOM 0 HA PRO A 43 26.236 17.121 -5.724 1.00 0.00 H new ATOM 0 HB2 PRO A 43 28.409 18.696 -5.004 1.00 0.00 H new ATOM 0 HB3 PRO A 43 27.372 19.158 -6.339 1.00 0.00 H new ATOM 0 HG2 PRO A 43 27.344 20.142 -3.493 1.00 0.00 H new ATOM 0 HG3 PRO A 43 27.178 21.060 -4.976 1.00 0.00 H new ATOM 0 HD2 PRO A 43 25.013 20.378 -3.470 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.906 20.524 -5.213 1.00 0.00 H new ATOM 633 N SER A 44 26.478 17.196 -2.566 1.00 0.00 N ATOM 634 CA SER A 44 26.938 16.456 -1.397 1.00 0.00 C ATOM 635 C SER A 44 26.956 14.956 -1.677 1.00 0.00 C ATOM 636 O SER A 44 25.993 14.400 -2.204 1.00 0.00 O ATOM 637 CB SER A 44 26.041 16.751 -0.194 1.00 0.00 C ATOM 638 OG SER A 44 26.754 16.608 1.022 1.00 0.00 O ATOM 0 H SER A 44 25.749 17.882 -2.371 1.00 0.00 H new ATOM 0 HA SER A 44 27.954 16.778 -1.170 1.00 0.00 H new ATOM 0 HB2 SER A 44 25.646 17.764 -0.271 1.00 0.00 H new ATOM 0 HB3 SER A 44 25.186 16.075 -0.199 1.00 0.00 H new ATOM 0 HG SER A 44 26.159 16.804 1.775 1.00 0.00 H new ATOM 644 N SER A 45 28.060 14.307 -1.319 1.00 0.00 N ATOM 645 CA SER A 45 28.206 12.872 -1.534 1.00 0.00 C ATOM 646 C SER A 45 27.296 12.086 -0.595 1.00 0.00 C ATOM 647 O SER A 45 26.940 12.560 0.483 1.00 0.00 O ATOM 648 CB SER A 45 29.661 12.449 -1.325 1.00 0.00 C ATOM 649 OG SER A 45 29.922 11.197 -1.935 1.00 0.00 O ATOM 0 H SER A 45 28.866 14.752 -0.879 1.00 0.00 H new ATOM 0 HA SER A 45 27.915 12.652 -2.561 1.00 0.00 H new ATOM 0 HB2 SER A 45 30.326 13.205 -1.742 1.00 0.00 H new ATOM 0 HB3 SER A 45 29.876 12.389 -0.258 1.00 0.00 H new ATOM 0 HG SER A 45 30.859 10.951 -1.788 1.00 0.00 H new ATOM 655 N GLY A 46 26.923 10.881 -1.013 1.00 0.00 N ATOM 656 CA GLY A 46 26.058 10.047 -0.199 1.00 0.00 C ATOM 657 C GLY A 46 25.475 8.884 -0.976 1.00 0.00 C ATOM 658 O GLY A 46 26.195 8.266 -1.759 1.00 0.00 O ATOM 0 H GLY A 46 27.204 10.467 -1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 46 26.622 9.665 0.652 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.247 10.654 0.203 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.573 2.392 2.372 1.00 0.00 ZN