USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 267 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 29 HIS HE2 : A 29 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 24 SER OG : rot 180:sc= -1.03 USER MOD Set 1.2: A 27 GLN :FLIP amide:sc= -1.03 F(o=-2.7,f=-2.1) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 18 TYR OH : rot 180:sc= -0.816 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00809 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -152:sc= -5.45! (180deg=-8.03!) USER MOD Single : A 14 TYR OH : rot 30:sc= -0.314 USER MOD Single : A 20 MET CE :methyl 178:sc= -0.963 (180deg=-0.981) USER MOD Single : A 21 LYS NZ :NH3+ -159:sc= -0.0415 (180deg=-0.247) USER MOD Single : A 22 ASN : amide:sc= -0.705 K(o=-0.7,f=-1.6) USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= -0.12 (180deg=-0.989) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.785 -26.495 -2.497 1.00 0.00 N ATOM 2 CA GLY A 1 -4.971 -25.708 -2.214 1.00 0.00 C ATOM 3 C GLY A 1 -6.163 -26.568 -1.843 1.00 0.00 C ATOM 4 O GLY A 1 -7.185 -26.554 -2.528 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.999 -25.861 -2.745 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.529 -27.052 -1.657 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.976 -27.137 -3.292 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.758 -25.016 -1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.220 -25.105 -3.087 1.00 0.00 H new ATOM 8 N SER A 2 -6.031 -27.320 -0.755 1.00 0.00 N ATOM 9 CA SER A 2 -7.103 -28.195 -0.296 1.00 0.00 C ATOM 10 C SER A 2 -8.348 -27.388 0.061 1.00 0.00 C ATOM 11 O SER A 2 -9.461 -27.738 -0.330 1.00 0.00 O ATOM 12 CB SER A 2 -6.644 -29.008 0.916 1.00 0.00 C ATOM 13 OG SER A 2 -6.094 -28.168 1.915 1.00 0.00 O ATOM 0 H SER A 2 -5.192 -27.341 -0.175 1.00 0.00 H new ATOM 0 HA SER A 2 -7.354 -28.877 -1.108 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.488 -29.562 1.327 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.901 -29.743 0.605 1.00 0.00 H new ATOM 0 HG SER A 2 -5.810 -28.712 2.679 1.00 0.00 H new ATOM 19 N SER A 3 -8.149 -26.306 0.807 1.00 0.00 N ATOM 20 CA SER A 3 -9.255 -25.450 1.221 1.00 0.00 C ATOM 21 C SER A 3 -10.112 -25.053 0.023 1.00 0.00 C ATOM 22 O SER A 3 -9.786 -25.368 -1.120 1.00 0.00 O ATOM 23 CB SER A 3 -8.723 -24.197 1.920 1.00 0.00 C ATOM 24 OG SER A 3 -8.083 -24.527 3.140 1.00 0.00 O ATOM 0 H SER A 3 -7.233 -26.001 1.137 1.00 0.00 H new ATOM 0 HA SER A 3 -9.876 -26.011 1.919 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.020 -23.682 1.265 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.545 -23.507 2.112 1.00 0.00 H new ATOM 0 HG SER A 3 -7.750 -23.710 3.566 1.00 0.00 H new ATOM 30 N GLY A 4 -11.212 -24.357 0.296 1.00 0.00 N ATOM 31 CA GLY A 4 -12.101 -23.928 -0.768 1.00 0.00 C ATOM 32 C GLY A 4 -11.847 -22.495 -1.192 1.00 0.00 C ATOM 33 O GLY A 4 -11.941 -21.574 -0.381 1.00 0.00 O ATOM 0 H GLY A 4 -11.503 -24.083 1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.977 -24.586 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.135 -24.028 -0.436 1.00 0.00 H new ATOM 37 N SER A 5 -11.524 -22.305 -2.467 1.00 0.00 N ATOM 38 CA SER A 5 -11.250 -20.974 -2.997 1.00 0.00 C ATOM 39 C SER A 5 -12.321 -19.982 -2.553 1.00 0.00 C ATOM 40 O SER A 5 -13.512 -20.198 -2.772 1.00 0.00 O ATOM 41 CB SER A 5 -11.178 -21.014 -4.525 1.00 0.00 C ATOM 42 OG SER A 5 -10.826 -19.747 -5.052 1.00 0.00 O ATOM 0 H SER A 5 -11.446 -23.056 -3.153 1.00 0.00 H new ATOM 0 HA SER A 5 -10.288 -20.645 -2.604 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.446 -21.758 -4.838 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.141 -21.325 -4.930 1.00 0.00 H new ATOM 0 HG SER A 5 -10.785 -19.799 -6.030 1.00 0.00 H new ATOM 48 N SER A 6 -11.886 -18.893 -1.927 1.00 0.00 N ATOM 49 CA SER A 6 -12.807 -17.868 -1.447 1.00 0.00 C ATOM 50 C SER A 6 -12.050 -16.610 -1.033 1.00 0.00 C ATOM 51 O SER A 6 -10.901 -16.677 -0.600 1.00 0.00 O ATOM 52 CB SER A 6 -13.623 -18.398 -0.267 1.00 0.00 C ATOM 53 OG SER A 6 -12.815 -18.543 0.888 1.00 0.00 O ATOM 0 H SER A 6 -10.903 -18.697 -1.740 1.00 0.00 H new ATOM 0 HA SER A 6 -13.485 -17.612 -2.262 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.447 -17.716 -0.055 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.064 -19.360 -0.529 1.00 0.00 H new ATOM 0 HG SER A 6 -13.360 -18.881 1.628 1.00 0.00 H new ATOM 59 N GLY A 7 -12.706 -15.461 -1.170 1.00 0.00 N ATOM 60 CA GLY A 7 -12.081 -14.202 -0.807 1.00 0.00 C ATOM 61 C GLY A 7 -10.887 -13.874 -1.680 1.00 0.00 C ATOM 62 O GLY A 7 -9.758 -14.256 -1.369 1.00 0.00 O ATOM 0 H GLY A 7 -13.659 -15.380 -1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.815 -13.400 -0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.764 -14.244 0.235 1.00 0.00 H new ATOM 66 N ARG A 8 -11.135 -13.167 -2.778 1.00 0.00 N ATOM 67 CA ARG A 8 -10.070 -12.790 -3.701 1.00 0.00 C ATOM 68 C ARG A 8 -9.839 -11.282 -3.678 1.00 0.00 C ATOM 69 O ARG A 8 -10.335 -10.556 -4.539 1.00 0.00 O ATOM 70 CB ARG A 8 -10.414 -13.243 -5.121 1.00 0.00 C ATOM 71 CG ARG A 8 -9.204 -13.361 -6.032 1.00 0.00 C ATOM 72 CD ARG A 8 -8.352 -14.568 -5.673 1.00 0.00 C ATOM 73 NE ARG A 8 -8.806 -15.780 -6.351 1.00 0.00 N ATOM 74 CZ ARG A 8 -8.551 -17.007 -5.911 1.00 0.00 C ATOM 75 NH1 ARG A 8 -7.850 -17.185 -4.800 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.998 -18.060 -6.583 1.00 0.00 N ATOM 0 H ARG A 8 -12.063 -12.844 -3.050 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.153 -13.285 -3.381 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.918 -14.208 -5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.120 -12.536 -5.558 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.534 -13.442 -7.068 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.602 -12.455 -5.959 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.314 -14.371 -5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.380 -14.724 -4.595 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.348 -15.678 -7.209 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.505 -16.378 -4.280 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.656 -18.129 -4.465 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.538 -17.928 -7.438 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.802 -19.002 -6.244 1.00 0.00 H new ATOM 90 N ALA A 9 -9.085 -10.819 -2.687 1.00 0.00 N ATOM 91 CA ALA A 9 -8.787 -9.399 -2.553 1.00 0.00 C ATOM 92 C ALA A 9 -7.779 -8.948 -3.604 1.00 0.00 C ATOM 93 O ALA A 9 -7.186 -9.770 -4.302 1.00 0.00 O ATOM 94 CB ALA A 9 -8.265 -9.098 -1.155 1.00 0.00 C ATOM 0 H ALA A 9 -8.669 -11.407 -1.965 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.711 -8.843 -2.711 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.047 -8.034 -1.070 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.019 -9.374 -0.418 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.355 -9.671 -0.975 1.00 0.00 H new ATOM 100 N MET A 10 -7.590 -7.637 -3.712 1.00 0.00 N ATOM 101 CA MET A 10 -6.652 -7.077 -4.679 1.00 0.00 C ATOM 102 C MET A 10 -5.251 -6.981 -4.084 1.00 0.00 C ATOM 103 O MET A 10 -5.085 -6.911 -2.866 1.00 0.00 O ATOM 104 CB MET A 10 -7.121 -5.694 -5.134 1.00 0.00 C ATOM 105 CG MET A 10 -6.596 -4.559 -4.270 1.00 0.00 C ATOM 106 SD MET A 10 -4.947 -4.019 -4.759 1.00 0.00 S ATOM 107 CE MET A 10 -4.149 -3.880 -3.161 1.00 0.00 C ATOM 0 H MET A 10 -8.073 -6.943 -3.142 1.00 0.00 H new ATOM 0 HA MET A 10 -6.617 -7.743 -5.541 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.803 -5.532 -6.164 1.00 0.00 H new ATOM 0 HB3 MET A 10 -8.211 -5.669 -5.129 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.283 -3.715 -4.329 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.575 -4.880 -3.229 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.361 -3.128 -3.212 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.884 -3.585 -2.412 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.716 -4.842 -2.886 1.00 0.00 H new ATOM 117 N LYS A 11 -4.244 -6.979 -4.951 1.00 0.00 N ATOM 118 CA LYS A 11 -2.856 -6.891 -4.512 1.00 0.00 C ATOM 119 C LYS A 11 -2.237 -5.561 -4.930 1.00 0.00 C ATOM 120 O LYS A 11 -2.323 -5.162 -6.092 1.00 0.00 O ATOM 121 CB LYS A 11 -2.042 -8.049 -5.093 1.00 0.00 C ATOM 122 CG LYS A 11 -0.640 -8.156 -4.517 1.00 0.00 C ATOM 123 CD LYS A 11 0.090 -9.378 -5.050 1.00 0.00 C ATOM 124 CE LYS A 11 -0.145 -10.595 -4.169 1.00 0.00 C ATOM 125 NZ LYS A 11 0.617 -11.782 -4.648 1.00 0.00 N ATOM 0 H LYS A 11 -4.363 -7.037 -5.962 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.840 -6.953 -3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.573 -8.983 -4.910 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.973 -7.928 -6.174 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.075 -7.257 -4.763 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.695 -8.210 -3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.247 -9.591 -6.064 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.158 -9.169 -5.107 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.148 -10.364 -3.145 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.209 -10.830 -4.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.430 -12.591 -4.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.319 -12.018 -5.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.635 -11.567 -4.642 1.00 0.00 H new ATOM 139 N CYS A 12 -1.611 -4.879 -3.977 1.00 0.00 N ATOM 140 CA CYS A 12 -0.976 -3.595 -4.245 1.00 0.00 C ATOM 141 C CYS A 12 0.078 -3.727 -5.340 1.00 0.00 C ATOM 142 O CYS A 12 0.865 -4.674 -5.367 1.00 0.00 O ATOM 143 CB CYS A 12 -0.336 -3.042 -2.970 1.00 0.00 C ATOM 144 SG CYS A 12 0.600 -1.499 -3.217 1.00 0.00 S ATOM 0 H CYS A 12 -1.530 -5.195 -3.011 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.745 -2.903 -4.587 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.118 -2.866 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.332 -3.797 -2.554 1.00 0.00 H new ATOM 149 N PRO A 13 0.095 -2.757 -6.266 1.00 0.00 N ATOM 150 CA PRO A 13 1.048 -2.742 -7.380 1.00 0.00 C ATOM 151 C PRO A 13 2.474 -2.462 -6.919 1.00 0.00 C ATOM 152 O PRO A 13 3.437 -2.933 -7.526 1.00 0.00 O ATOM 153 CB PRO A 13 0.539 -1.602 -8.266 1.00 0.00 C ATOM 154 CG PRO A 13 -0.204 -0.704 -7.339 1.00 0.00 C ATOM 155 CD PRO A 13 -0.814 -1.599 -6.296 1.00 0.00 C ATOM 0 HA PRO A 13 1.098 -3.705 -7.887 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.364 -1.078 -8.749 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.109 -1.976 -9.059 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.465 0.026 -6.884 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.973 -0.144 -7.871 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.869 -1.106 -5.325 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.830 -1.892 -6.562 1.00 0.00 H new ATOM 163 N TYR A 14 2.603 -1.694 -5.843 1.00 0.00 N ATOM 164 CA TYR A 14 3.913 -1.351 -5.302 1.00 0.00 C ATOM 165 C TYR A 14 4.477 -2.499 -4.470 1.00 0.00 C ATOM 166 O TYR A 14 5.524 -3.060 -4.793 1.00 0.00 O ATOM 167 CB TYR A 14 3.819 -0.085 -4.447 1.00 0.00 C ATOM 168 CG TYR A 14 3.836 1.193 -5.255 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.690 1.647 -5.897 1.00 0.00 C ATOM 170 CD2 TYR A 14 4.997 1.946 -5.377 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.701 2.814 -6.636 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.017 3.114 -6.113 1.00 0.00 C ATOM 173 CZ TYR A 14 3.866 3.544 -6.741 1.00 0.00 C ATOM 174 OH TYR A 14 3.882 4.707 -7.477 1.00 0.00 O ATOM 0 H TYR A 14 1.817 -1.297 -5.328 1.00 0.00 H new ATOM 0 HA TYR A 14 4.587 -1.168 -6.139 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.902 -0.121 -3.859 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.650 -0.070 -3.742 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.776 1.078 -5.817 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.900 1.612 -4.888 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.802 3.153 -7.129 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.928 3.688 -6.197 1.00 0.00 H new ATOM 0 HH TYR A 14 2.995 5.123 -7.451 1.00 0.00 H new ATOM 184 N CYS A 15 3.774 -2.843 -3.396 1.00 0.00 N ATOM 185 CA CYS A 15 4.202 -3.924 -2.516 1.00 0.00 C ATOM 186 C CYS A 15 3.206 -5.080 -2.550 1.00 0.00 C ATOM 187 O CYS A 15 2.242 -5.060 -3.315 1.00 0.00 O ATOM 188 CB CYS A 15 4.357 -3.412 -1.082 1.00 0.00 C ATOM 189 SG CYS A 15 2.784 -2.968 -0.278 1.00 0.00 S ATOM 0 H CYS A 15 2.905 -2.389 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 15 5.166 -4.288 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.854 -4.177 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.009 -2.539 -1.088 1.00 0.00 H new ATOM 194 N ASP A 16 3.447 -6.085 -1.715 1.00 0.00 N ATOM 195 CA ASP A 16 2.571 -7.249 -1.648 1.00 0.00 C ATOM 196 C ASP A 16 1.540 -7.090 -0.535 1.00 0.00 C ATOM 197 O ASP A 16 1.410 -7.954 0.333 1.00 0.00 O ATOM 198 CB ASP A 16 3.392 -8.519 -1.422 1.00 0.00 C ATOM 199 CG ASP A 16 3.855 -8.661 0.015 1.00 0.00 C ATOM 200 OD1 ASP A 16 4.563 -7.755 0.502 1.00 0.00 O ATOM 201 OD2 ASP A 16 3.510 -9.679 0.652 1.00 0.00 O ATOM 0 H ASP A 16 4.241 -6.117 -1.076 1.00 0.00 H new ATOM 0 HA ASP A 16 2.043 -7.331 -2.598 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.794 -9.388 -1.696 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.260 -8.509 -2.081 1.00 0.00 H new ATOM 206 N PHE A 17 0.810 -5.980 -0.566 1.00 0.00 N ATOM 207 CA PHE A 17 -0.208 -5.707 0.442 1.00 0.00 C ATOM 208 C PHE A 17 -1.609 -5.863 -0.144 1.00 0.00 C ATOM 209 O PHE A 17 -1.892 -5.380 -1.241 1.00 0.00 O ATOM 210 CB PHE A 17 -0.033 -4.294 1.004 1.00 0.00 C ATOM 211 CG PHE A 17 1.003 -4.205 2.088 1.00 0.00 C ATOM 212 CD1 PHE A 17 2.224 -4.845 1.952 1.00 0.00 C ATOM 213 CD2 PHE A 17 0.754 -3.482 3.244 1.00 0.00 C ATOM 214 CE1 PHE A 17 3.179 -4.765 2.948 1.00 0.00 C ATOM 215 CE2 PHE A 17 1.706 -3.398 4.243 1.00 0.00 C ATOM 216 CZ PHE A 17 2.919 -4.041 4.095 1.00 0.00 C ATOM 0 H PHE A 17 0.904 -5.255 -1.278 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.088 -6.430 1.249 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.243 -3.620 0.193 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.989 -3.946 1.396 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.432 -5.413 1.057 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.194 -2.979 3.366 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.127 -5.268 2.829 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.501 -2.830 5.138 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.663 -3.978 4.875 1.00 0.00 H new ATOM 226 N TYR A 18 -2.480 -6.541 0.595 1.00 0.00 N ATOM 227 CA TYR A 18 -3.850 -6.764 0.148 1.00 0.00 C ATOM 228 C TYR A 18 -4.800 -5.748 0.776 1.00 0.00 C ATOM 229 O TYR A 18 -4.621 -5.340 1.924 1.00 0.00 O ATOM 230 CB TYR A 18 -4.298 -8.183 0.500 1.00 0.00 C ATOM 231 CG TYR A 18 -3.512 -9.261 -0.212 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.794 -9.598 -1.530 1.00 0.00 C ATOM 233 CD2 TYR A 18 -2.485 -9.940 0.433 1.00 0.00 C ATOM 234 CE1 TYR A 18 -3.078 -10.582 -2.184 1.00 0.00 C ATOM 235 CE2 TYR A 18 -1.763 -10.924 -0.214 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.064 -11.242 -1.522 1.00 0.00 C ATOM 237 OH TYR A 18 -1.347 -12.222 -2.170 1.00 0.00 O ATOM 0 H TYR A 18 -2.262 -6.945 1.506 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.877 -6.639 -0.934 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.204 -8.328 1.576 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.354 -8.293 0.254 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.586 -9.082 -2.052 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.247 -9.694 1.457 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.311 -10.833 -3.208 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.967 -11.441 0.301 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.669 -12.586 -1.564 1.00 0.00 H new ATOM 247 N PHE A 19 -5.811 -5.345 0.015 1.00 0.00 N ATOM 248 CA PHE A 19 -6.791 -4.377 0.495 1.00 0.00 C ATOM 249 C PHE A 19 -8.182 -4.700 -0.041 1.00 0.00 C ATOM 250 O PHE A 19 -8.373 -5.691 -0.745 1.00 0.00 O ATOM 251 CB PHE A 19 -6.387 -2.961 0.078 1.00 0.00 C ATOM 252 CG PHE A 19 -5.467 -2.288 1.055 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.108 -2.557 1.046 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.961 -1.386 1.983 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.258 -1.938 1.943 1.00 0.00 C ATOM 256 CE2 PHE A 19 -5.116 -0.764 2.883 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.763 -1.041 2.864 1.00 0.00 C ATOM 0 H PHE A 19 -5.974 -5.673 -0.937 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.818 -4.434 1.583 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.901 -3.003 -0.897 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.285 -2.355 -0.039 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.708 -3.259 0.329 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -7.018 -1.166 2.004 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.200 -2.155 1.924 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.514 -0.062 3.601 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.102 -0.557 3.568 1.00 0.00 H new ATOM 267 N MET A 20 -9.151 -3.856 0.299 1.00 0.00 N ATOM 268 CA MET A 20 -10.525 -4.050 -0.148 1.00 0.00 C ATOM 269 C MET A 20 -10.591 -4.169 -1.668 1.00 0.00 C ATOM 270 O MET A 20 -9.862 -3.485 -2.386 1.00 0.00 O ATOM 271 CB MET A 20 -11.407 -2.892 0.323 1.00 0.00 C ATOM 272 CG MET A 20 -12.877 -3.258 0.444 1.00 0.00 C ATOM 273 SD MET A 20 -13.730 -3.238 -1.145 1.00 0.00 S ATOM 274 CE MET A 20 -14.589 -4.809 -1.088 1.00 0.00 C ATOM 0 H MET A 20 -9.010 -3.031 0.883 1.00 0.00 H new ATOM 0 HA MET A 20 -10.894 -4.978 0.288 1.00 0.00 H new ATOM 0 HB2 MET A 20 -11.047 -2.542 1.291 1.00 0.00 H new ATOM 0 HB3 MET A 20 -11.304 -2.061 -0.375 1.00 0.00 H new ATOM 0 HG2 MET A 20 -12.965 -4.250 0.887 1.00 0.00 H new ATOM 0 HG3 MET A 20 -13.366 -2.561 1.124 1.00 0.00 H new ATOM 0 HE1 MET A 20 -15.191 -4.927 -1.989 1.00 0.00 H new ATOM 0 HE2 MET A 20 -13.862 -5.619 -1.029 1.00 0.00 H new ATOM 0 HE3 MET A 20 -15.237 -4.838 -0.212 1.00 0.00 H new ATOM 284 N LYS A 21 -11.469 -5.042 -2.151 1.00 0.00 N ATOM 285 CA LYS A 21 -11.631 -5.250 -3.585 1.00 0.00 C ATOM 286 C LYS A 21 -11.416 -3.948 -4.352 1.00 0.00 C ATOM 287 O LYS A 21 -10.447 -3.809 -5.096 1.00 0.00 O ATOM 288 CB LYS A 21 -13.024 -5.807 -3.886 1.00 0.00 C ATOM 289 CG LYS A 21 -13.191 -6.286 -5.318 1.00 0.00 C ATOM 290 CD LYS A 21 -14.189 -7.428 -5.411 1.00 0.00 C ATOM 291 CE LYS A 21 -13.511 -8.777 -5.226 1.00 0.00 C ATOM 292 NZ LYS A 21 -12.653 -9.130 -6.391 1.00 0.00 N ATOM 0 H LYS A 21 -12.079 -5.617 -1.570 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.880 -5.970 -3.909 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.229 -6.636 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.767 -5.036 -3.681 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.525 -5.458 -5.943 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.227 -6.611 -5.709 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.961 -7.301 -4.652 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.687 -7.400 -6.380 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.904 -8.758 -4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.268 -9.548 -5.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.498 -10.158 -6.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.123 -8.835 -7.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.737 -8.644 -6.308 1.00 0.00 H new ATOM 306 N ASN A 22 -12.326 -2.998 -4.162 1.00 0.00 N ATOM 307 CA ASN A 22 -12.235 -1.708 -4.836 1.00 0.00 C ATOM 308 C ASN A 22 -12.688 -0.580 -3.913 1.00 0.00 C ATOM 309 O ASN A 22 -13.842 -0.535 -3.490 1.00 0.00 O ATOM 310 CB ASN A 22 -13.083 -1.712 -6.109 1.00 0.00 C ATOM 311 CG ASN A 22 -12.641 -2.776 -7.095 1.00 0.00 C ATOM 312 OD1 ASN A 22 -11.448 -2.950 -7.344 1.00 0.00 O ATOM 313 ND2 ASN A 22 -13.604 -3.495 -7.660 1.00 0.00 N ATOM 0 H ASN A 22 -13.134 -3.097 -3.547 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.192 -1.539 -5.104 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -14.128 -1.876 -5.846 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.024 -0.733 -6.585 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.368 -4.226 -8.330 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.580 -3.316 -7.423 1.00 0.00 H new ATOM 320 N GLY A 23 -11.769 0.331 -3.606 1.00 0.00 N ATOM 321 CA GLY A 23 -12.093 1.447 -2.736 1.00 0.00 C ATOM 322 C GLY A 23 -11.047 2.543 -2.786 1.00 0.00 C ATOM 323 O GLY A 23 -9.856 2.268 -2.928 1.00 0.00 O ATOM 0 H GLY A 23 -10.807 0.316 -3.944 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.060 1.859 -3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.191 1.089 -1.711 1.00 0.00 H new ATOM 327 N SER A 24 -11.493 3.790 -2.671 1.00 0.00 N ATOM 328 CA SER A 24 -10.588 4.932 -2.710 1.00 0.00 C ATOM 329 C SER A 24 -9.705 4.968 -1.465 1.00 0.00 C ATOM 330 O SER A 24 -8.822 5.816 -1.342 1.00 0.00 O ATOM 331 CB SER A 24 -11.381 6.235 -2.823 1.00 0.00 C ATOM 332 OG SER A 24 -10.516 7.356 -2.882 1.00 0.00 O ATOM 0 H SER A 24 -12.476 4.035 -2.550 1.00 0.00 H new ATOM 0 HA SER A 24 -9.948 4.827 -3.586 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.007 6.207 -3.715 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.050 6.333 -1.968 1.00 0.00 H new ATOM 0 HG SER A 24 -11.048 8.176 -2.955 1.00 0.00 H new ATOM 338 N ASP A 25 -9.952 4.041 -0.547 1.00 0.00 N ATOM 339 CA ASP A 25 -9.180 3.964 0.688 1.00 0.00 C ATOM 340 C ASP A 25 -7.817 3.324 0.439 1.00 0.00 C ATOM 341 O ASP A 25 -6.872 3.535 1.199 1.00 0.00 O ATOM 342 CB ASP A 25 -9.946 3.166 1.745 1.00 0.00 C ATOM 343 CG ASP A 25 -10.949 4.017 2.498 1.00 0.00 C ATOM 344 OD1 ASP A 25 -11.554 4.914 1.873 1.00 0.00 O ATOM 345 OD2 ASP A 25 -11.130 3.787 3.712 1.00 0.00 O ATOM 0 H ASP A 25 -10.680 3.332 -0.634 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.023 4.979 1.053 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.465 2.337 1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.239 2.732 2.452 1.00 0.00 H new ATOM 350 N LEU A 26 -7.724 2.541 -0.630 1.00 0.00 N ATOM 351 CA LEU A 26 -6.478 1.869 -0.980 1.00 0.00 C ATOM 352 C LEU A 26 -5.512 2.834 -1.661 1.00 0.00 C ATOM 353 O LEU A 26 -4.369 2.989 -1.230 1.00 0.00 O ATOM 354 CB LEU A 26 -6.758 0.678 -1.898 1.00 0.00 C ATOM 355 CG LEU A 26 -5.596 0.226 -2.785 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.422 -0.232 -1.933 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.043 -0.885 -3.723 1.00 0.00 C ATOM 0 H LEU A 26 -8.497 2.356 -1.269 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.017 1.510 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.067 -0.166 -1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.602 0.930 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.272 1.074 -3.388 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.605 -0.550 -2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.086 0.592 -1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.732 -1.067 -1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.204 -1.194 -4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.394 -1.736 -3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.852 -0.522 -4.357 1.00 0.00 H new ATOM 369 N GLN A 27 -5.979 3.481 -2.723 1.00 0.00 N ATOM 370 CA GLN A 27 -5.156 4.432 -3.461 1.00 0.00 C ATOM 371 C GLN A 27 -4.209 5.174 -2.525 1.00 0.00 C ATOM 372 O GLN A 27 -3.022 5.320 -2.815 1.00 0.00 O ATOM 373 CB GLN A 27 -6.041 5.432 -4.208 1.00 0.00 C ATOM 374 CG GLN A 27 -7.233 5.913 -3.398 1.00 0.00 C ATOM 375 CD GLN A 27 -8.031 6.985 -4.113 1.00 0.00 C ATOM 376 OE1 GLN A 27 -8.889 6.568 -5.036 1.00 0.00 O flip ATOM 377 NE2 GLN A 27 -7.878 8.176 -3.840 1.00 0.00 N flip ATOM 0 H GLN A 27 -6.923 3.364 -3.092 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.560 3.874 -4.183 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.438 6.293 -4.497 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.400 4.970 -5.128 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.884 5.066 -3.179 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.884 6.303 -2.442 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.207 8.453 -3.123 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.422 8.886 -4.331 1.00 0.00 H new ATOM 386 N ARG A 28 -4.742 5.641 -1.400 1.00 0.00 N ATOM 387 CA ARG A 28 -3.943 6.369 -0.421 1.00 0.00 C ATOM 388 C ARG A 28 -2.636 5.638 -0.133 1.00 0.00 C ATOM 389 O ARG A 28 -1.560 6.237 -0.150 1.00 0.00 O ATOM 390 CB ARG A 28 -4.733 6.555 0.876 1.00 0.00 C ATOM 391 CG ARG A 28 -6.143 7.079 0.661 1.00 0.00 C ATOM 392 CD ARG A 28 -6.829 7.391 1.982 1.00 0.00 C ATOM 393 NE ARG A 28 -6.099 8.394 2.753 1.00 0.00 N ATOM 394 CZ ARG A 28 -5.091 8.104 3.568 1.00 0.00 C ATOM 395 NH1 ARG A 28 -4.695 6.847 3.716 1.00 0.00 N ATOM 396 NH2 ARG A 28 -4.477 9.071 4.236 1.00 0.00 N ATOM 0 H ARG A 28 -5.723 5.528 -1.144 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.706 7.348 -0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.785 5.600 1.400 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.193 7.245 1.524 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.108 7.979 0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.727 6.340 0.112 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.841 7.747 1.790 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.919 6.477 2.569 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.379 9.371 2.661 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.165 6.101 3.203 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.921 6.627 4.342 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.779 10.039 4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.703 8.847 4.862 1.00 0.00 H new ATOM 410 N HIS A 29 -2.736 4.339 0.131 1.00 0.00 N ATOM 411 CA HIS A 29 -1.561 3.525 0.423 1.00 0.00 C ATOM 412 C HIS A 29 -0.565 3.576 -0.731 1.00 0.00 C ATOM 413 O HIS A 29 0.644 3.468 -0.525 1.00 0.00 O ATOM 414 CB HIS A 29 -1.972 2.077 0.694 1.00 0.00 C ATOM 415 CG HIS A 29 -0.852 1.096 0.530 1.00 0.00 C ATOM 416 ND1 HIS A 29 0.316 1.158 1.261 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.728 0.023 -0.285 1.00 0.00 C ATOM 418 CE1 HIS A 29 1.111 0.167 0.900 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.501 -0.537 -0.036 1.00 0.00 N ATOM 0 H HIS A 29 -3.618 3.828 0.149 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.080 3.931 1.313 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.363 2.003 1.709 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.783 1.806 0.019 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.532 1.859 1.969 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.459 -0.328 -0.998 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.093 -0.034 1.302 1.00 0.00 H new ATOM 427 N ILE A 30 -1.081 3.739 -1.945 1.00 0.00 N ATOM 428 CA ILE A 30 -0.236 3.804 -3.131 1.00 0.00 C ATOM 429 C ILE A 30 0.582 5.091 -3.153 1.00 0.00 C ATOM 430 O ILE A 30 1.812 5.057 -3.158 1.00 0.00 O ATOM 431 CB ILE A 30 -1.071 3.718 -4.422 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.940 2.458 -4.410 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.162 3.728 -5.642 1.00 0.00 C ATOM 434 CD1 ILE A 30 -1.289 1.282 -3.717 1.00 0.00 C ATOM 0 H ILE A 30 -2.080 3.828 -2.133 1.00 0.00 H new ATOM 0 HA ILE A 30 0.438 2.948 -3.086 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.725 4.588 -4.473 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.885 2.683 -3.916 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.176 2.179 -5.437 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.767 3.667 -6.547 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.419 4.650 -5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.514 2.874 -5.599 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.961 0.425 -3.747 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.358 1.031 -4.225 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.078 1.542 -2.680 1.00 0.00 H new ATOM 446 N TRP A 31 -0.110 6.225 -3.166 1.00 0.00 N ATOM 447 CA TRP A 31 0.553 7.524 -3.186 1.00 0.00 C ATOM 448 C TRP A 31 1.641 7.597 -2.120 1.00 0.00 C ATOM 449 O TRP A 31 2.616 8.333 -2.265 1.00 0.00 O ATOM 450 CB TRP A 31 -0.467 8.643 -2.968 1.00 0.00 C ATOM 451 CG TRP A 31 -1.051 9.171 -4.243 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.406 9.328 -5.437 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.396 9.615 -4.451 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.269 9.841 -6.374 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.497 10.026 -5.794 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.526 9.703 -3.633 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.682 10.518 -6.335 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.701 10.192 -4.172 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.772 10.593 -5.512 1.00 0.00 C ATOM 0 H TRP A 31 -1.129 6.271 -3.163 1.00 0.00 H new ATOM 0 HA TRP A 31 1.019 7.651 -4.163 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.272 8.272 -2.334 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.011 9.461 -2.430 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.631 9.084 -5.618 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.034 10.050 -7.344 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.482 9.395 -2.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.738 10.829 -7.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.580 10.266 -3.549 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.706 10.969 -5.903 1.00 0.00 H new ATOM 470 N ALA A 32 1.468 6.828 -1.050 1.00 0.00 N ATOM 471 CA ALA A 32 2.437 6.804 0.038 1.00 0.00 C ATOM 472 C ALA A 32 3.762 6.204 -0.419 1.00 0.00 C ATOM 473 O ALA A 32 4.832 6.636 0.011 1.00 0.00 O ATOM 474 CB ALA A 32 1.883 6.024 1.221 1.00 0.00 C ATOM 0 H ALA A 32 0.665 6.213 -0.914 1.00 0.00 H new ATOM 0 HA ALA A 32 2.622 7.832 0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.617 6.014 2.026 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.966 6.498 1.572 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.668 5.001 0.914 1.00 0.00 H new ATOM 480 N HIS A 33 3.683 5.206 -1.294 1.00 0.00 N ATOM 481 CA HIS A 33 4.878 4.546 -1.810 1.00 0.00 C ATOM 482 C HIS A 33 5.800 5.550 -2.495 1.00 0.00 C ATOM 483 O HIS A 33 7.022 5.433 -2.424 1.00 0.00 O ATOM 484 CB HIS A 33 4.491 3.439 -2.791 1.00 0.00 C ATOM 485 CG HIS A 33 4.064 2.169 -2.123 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.889 1.441 -1.292 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.889 1.498 -2.165 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.241 0.377 -0.853 1.00 0.00 C ATOM 489 NE2 HIS A 33 3.025 0.388 -1.368 1.00 0.00 N ATOM 0 H HIS A 33 2.805 4.837 -1.660 1.00 0.00 H new ATOM 0 HA HIS A 33 5.412 4.105 -0.968 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.681 3.795 -3.427 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.339 3.230 -3.443 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.850 1.686 -1.053 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.008 1.783 -2.722 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.638 -0.374 -0.186 1.00 0.00 H new ATOM 497 N GLU A 34 5.204 6.536 -3.159 1.00 0.00 N ATOM 498 CA GLU A 34 5.973 7.559 -3.858 1.00 0.00 C ATOM 499 C GLU A 34 6.580 8.552 -2.872 1.00 0.00 C ATOM 500 O GLU A 34 7.800 8.661 -2.755 1.00 0.00 O ATOM 501 CB GLU A 34 5.086 8.298 -4.862 1.00 0.00 C ATOM 502 CG GLU A 34 4.532 7.404 -5.959 1.00 0.00 C ATOM 503 CD GLU A 34 5.570 7.058 -7.009 1.00 0.00 C ATOM 504 OE1 GLU A 34 6.475 6.252 -6.707 1.00 0.00 O ATOM 505 OE2 GLU A 34 5.476 7.592 -8.134 1.00 0.00 O ATOM 0 H GLU A 34 4.192 6.648 -3.227 1.00 0.00 H new ATOM 0 HA GLU A 34 6.783 7.065 -4.394 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.256 8.761 -4.329 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.661 9.104 -5.318 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.149 6.485 -5.515 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.689 7.902 -6.437 1.00 0.00 H new ATOM 512 N GLY A 35 5.719 9.276 -2.164 1.00 0.00 N ATOM 513 CA GLY A 35 6.188 10.252 -1.197 1.00 0.00 C ATOM 514 C GLY A 35 5.197 11.378 -0.982 1.00 0.00 C ATOM 515 O GLY A 35 5.584 12.539 -0.848 1.00 0.00 O ATOM 0 H GLY A 35 4.705 9.204 -2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.379 9.754 -0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.137 10.667 -1.536 1.00 0.00 H new ATOM 519 N VAL A 36 3.912 11.036 -0.951 1.00 0.00 N ATOM 520 CA VAL A 36 2.862 12.028 -0.751 1.00 0.00 C ATOM 521 C VAL A 36 2.701 12.367 0.726 1.00 0.00 C ATOM 522 O VAL A 36 3.059 11.577 1.599 1.00 0.00 O ATOM 523 CB VAL A 36 1.512 11.533 -1.304 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.970 10.396 -0.452 1.00 0.00 C ATOM 525 CG2 VAL A 36 0.514 12.680 -1.374 1.00 0.00 C ATOM 0 H VAL A 36 3.574 10.080 -1.062 1.00 0.00 H new ATOM 0 HA VAL A 36 3.163 12.923 -1.295 1.00 0.00 H new ATOM 0 HB VAL A 36 1.669 11.155 -2.314 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.016 10.060 -0.858 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.679 9.568 -0.457 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.826 10.744 0.571 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.434 12.314 -1.767 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.360 13.089 -0.376 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.901 13.460 -2.030 1.00 0.00 H new ATOM 535 N LYS A 37 2.158 13.549 1.000 1.00 0.00 N ATOM 536 CA LYS A 37 1.946 13.995 2.372 1.00 0.00 C ATOM 537 C LYS A 37 0.564 13.586 2.869 1.00 0.00 C ATOM 538 O LYS A 37 -0.408 13.722 2.127 1.00 0.00 O ATOM 539 CB LYS A 37 2.105 15.514 2.466 1.00 0.00 C ATOM 540 CG LYS A 37 1.294 16.142 3.586 1.00 0.00 C ATOM 541 CD LYS A 37 1.956 17.403 4.116 1.00 0.00 C ATOM 542 CE LYS A 37 1.489 18.637 3.361 1.00 0.00 C ATOM 543 NZ LYS A 37 1.911 18.608 1.933 1.00 0.00 N ATOM 0 H LYS A 37 1.857 14.216 0.289 1.00 0.00 H new ATOM 0 HA LYS A 37 2.696 13.518 3.003 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.158 15.752 2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.807 15.962 1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.294 16.380 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.176 15.424 4.397 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.729 17.516 5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.039 17.311 4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.403 18.707 3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.891 19.530 3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.933 19.578 1.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.859 18.187 1.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.236 18.039 1.383 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.843 -1.145 -1.244 1.00 0.00 ZN