USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 275 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ -139:sc= 0.956 (180deg=-0.134) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.0347 X(o=-0.035,f=-0.11) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.41 X(o=-0.41,f=-0.029) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -22.826 10.614 -4.535 1.00 0.00 N ATOM 2 CA TYR A 1 -21.685 9.737 -4.891 1.00 0.00 C ATOM 3 C TYR A 1 -20.974 10.306 -6.126 1.00 0.00 C ATOM 4 O TYR A 1 -21.358 10.008 -7.253 1.00 0.00 O ATOM 5 CB TYR A 1 -22.128 8.264 -5.058 1.00 0.00 C ATOM 6 CG TYR A 1 -23.187 8.018 -6.124 1.00 0.00 C ATOM 7 CD1 TYR A 1 -24.532 8.371 -5.887 1.00 0.00 C ATOM 8 CD2 TYR A 1 -22.811 7.503 -7.383 1.00 0.00 C ATOM 9 CE1 TYR A 1 -25.482 8.274 -6.924 1.00 0.00 C ATOM 10 CE2 TYR A 1 -23.753 7.399 -8.419 1.00 0.00 C ATOM 11 CZ TYR A 1 -25.088 7.796 -8.194 1.00 0.00 C ATOM 12 OH TYR A 1 -26.014 7.700 -9.195 1.00 0.00 O ATOM 0 H1 TYR A 1 -22.872 10.722 -3.502 1.00 0.00 H new ATOM 0 H2 TYR A 1 -22.697 11.547 -4.975 1.00 0.00 H new ATOM 0 H3 TYR A 1 -23.711 10.189 -4.878 1.00 0.00 H new ATOM 0 HA TYR A 1 -20.964 9.724 -4.073 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -21.250 7.663 -5.296 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -22.509 7.906 -4.102 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -24.834 8.716 -4.909 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -21.792 7.187 -7.551 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -26.507 8.564 -6.748 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -23.457 7.017 -9.385 1.00 0.00 H new ATOM 0 HH TYR A 1 -25.585 7.356 -10.006 1.00 0.00 H new ATOM 24 N PRO A 2 -19.972 11.188 -5.948 1.00 0.00 N ATOM 25 CA PRO A 2 -19.207 11.716 -7.074 1.00 0.00 C ATOM 26 C PRO A 2 -18.226 10.673 -7.620 1.00 0.00 C ATOM 27 O PRO A 2 -17.919 9.683 -6.956 1.00 0.00 O ATOM 28 CB PRO A 2 -18.510 12.963 -6.536 1.00 0.00 C ATOM 29 CG PRO A 2 -18.391 12.731 -5.025 1.00 0.00 C ATOM 30 CD PRO A 2 -19.440 11.669 -4.682 1.00 0.00 C ATOM 0 HA PRO A 2 -19.842 11.966 -7.924 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -17.529 13.095 -6.993 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -19.087 13.862 -6.753 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -17.390 12.392 -4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -18.573 13.653 -4.472 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -18.994 10.853 -4.114 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -20.232 12.092 -4.064 1.00 0.00 H new ATOM 38 N SER A 3 -17.713 10.906 -8.834 1.00 0.00 N ATOM 39 CA SER A 3 -16.737 10.044 -9.502 1.00 0.00 C ATOM 40 C SER A 3 -16.137 10.769 -10.708 1.00 0.00 C ATOM 41 O SER A 3 -16.746 10.778 -11.775 1.00 0.00 O ATOM 42 CB SER A 3 -17.386 8.726 -9.951 1.00 0.00 C ATOM 43 OG SER A 3 -16.395 7.766 -10.247 1.00 0.00 O ATOM 0 H SER A 3 -17.973 11.720 -9.391 1.00 0.00 H new ATOM 0 HA SER A 3 -15.944 9.811 -8.792 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.042 8.350 -9.166 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.007 8.900 -10.830 1.00 0.00 H new ATOM 0 HG SER A 3 -16.823 6.931 -10.530 1.00 0.00 H new ATOM 49 N LYS A 4 -14.972 11.402 -10.521 1.00 0.00 N ATOM 50 CA LYS A 4 -14.231 12.208 -11.512 1.00 0.00 C ATOM 51 C LYS A 4 -12.997 12.861 -10.892 1.00 0.00 C ATOM 52 O LYS A 4 -11.899 12.561 -11.368 1.00 0.00 O ATOM 53 CB LYS A 4 -15.139 13.265 -12.199 1.00 0.00 C ATOM 54 CG LYS A 4 -15.432 12.908 -13.666 1.00 0.00 C ATOM 55 CD LYS A 4 -14.329 13.445 -14.589 1.00 0.00 C ATOM 56 CE LYS A 4 -14.314 12.661 -15.903 1.00 0.00 C ATOM 57 NZ LYS A 4 -13.482 13.345 -16.921 1.00 0.00 N ATOM 0 H LYS A 4 -14.489 11.366 -9.623 1.00 0.00 H new ATOM 0 HA LYS A 4 -13.891 11.521 -12.287 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -16.078 13.347 -11.651 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -14.657 14.242 -12.153 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -15.507 11.826 -13.773 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -16.395 13.326 -13.961 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.496 14.503 -14.790 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.360 13.363 -14.097 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.927 11.657 -15.727 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -15.332 12.550 -16.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.488 12.793 -17.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.867 14.294 -17.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.506 13.429 -16.572 1.00 0.00 H new ATOM 71 N PRO A 5 -13.126 13.722 -9.860 1.00 0.00 N ATOM 72 CA PRO A 5 -11.983 14.303 -9.178 1.00 0.00 C ATOM 73 C PRO A 5 -11.290 13.256 -8.298 1.00 0.00 C ATOM 74 O PRO A 5 -11.926 12.332 -7.791 1.00 0.00 O ATOM 75 CB PRO A 5 -12.536 15.464 -8.349 1.00 0.00 C ATOM 76 CG PRO A 5 -14.008 15.124 -8.112 1.00 0.00 C ATOM 77 CD PRO A 5 -14.367 14.101 -9.187 1.00 0.00 C ATOM 0 HA PRO A 5 -11.227 14.655 -9.880 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.999 15.565 -7.406 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.431 16.411 -8.879 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -14.161 14.714 -7.113 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.634 16.013 -8.191 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.845 13.228 -8.742 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.076 14.524 -9.899 1.00 0.00 H new ATOM 85 N ASP A 6 -9.988 13.438 -8.105 1.00 0.00 N ATOM 86 CA ASP A 6 -9.113 12.622 -7.259 1.00 0.00 C ATOM 87 C ASP A 6 -7.849 13.435 -6.922 1.00 0.00 C ATOM 88 O ASP A 6 -7.560 14.437 -7.589 1.00 0.00 O ATOM 89 CB ASP A 6 -8.766 11.316 -7.997 1.00 0.00 C ATOM 90 CG ASP A 6 -7.888 10.416 -7.128 1.00 0.00 C ATOM 91 OD1 ASP A 6 -8.387 10.014 -6.054 1.00 0.00 O ATOM 92 OD2 ASP A 6 -6.704 10.251 -7.472 1.00 0.00 O ATOM 0 H ASP A 6 -9.483 14.200 -8.558 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.613 12.359 -6.327 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -9.682 10.789 -8.263 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -8.249 11.546 -8.928 1.00 0.00 H new ATOM 97 N ASN A 7 -7.106 13.020 -5.890 1.00 0.00 N ATOM 98 CA ASN A 7 -5.815 13.612 -5.534 1.00 0.00 C ATOM 99 C ASN A 7 -4.797 13.534 -6.695 1.00 0.00 C ATOM 100 O ASN A 7 -4.850 12.631 -7.530 1.00 0.00 O ATOM 101 CB ASN A 7 -5.283 12.920 -4.265 1.00 0.00 C ATOM 102 CG ASN A 7 -5.767 13.592 -2.986 1.00 0.00 C ATOM 103 OD1 ASN A 7 -6.954 13.780 -2.762 1.00 0.00 O ATOM 104 ND2 ASN A 7 -4.849 13.968 -2.110 1.00 0.00 N ATOM 0 H ASN A 7 -7.388 12.257 -5.274 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.958 14.674 -5.334 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.598 11.877 -4.265 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.193 12.923 -4.283 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.129 14.419 -1.239 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.861 13.807 -2.306 1.00 0.00 H new ATOM 111 N PRO A 8 -3.794 14.435 -6.742 1.00 0.00 N ATOM 112 CA PRO A 8 -2.755 14.391 -7.764 1.00 0.00 C ATOM 113 C PRO A 8 -1.796 13.229 -7.505 1.00 0.00 C ATOM 114 O PRO A 8 -0.963 13.300 -6.610 1.00 0.00 O ATOM 115 CB PRO A 8 -2.073 15.759 -7.730 1.00 0.00 C ATOM 116 CG PRO A 8 -2.360 16.313 -6.332 1.00 0.00 C ATOM 117 CD PRO A 8 -3.582 15.541 -5.821 1.00 0.00 C ATOM 0 HA PRO A 8 -3.158 14.207 -8.760 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.001 15.670 -7.906 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.469 16.417 -8.504 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.504 16.172 -5.672 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.561 17.384 -6.369 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.412 15.174 -4.809 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.459 16.187 -5.783 1.00 0.00 H new ATOM 125 N GLY A 9 -1.947 12.151 -8.282 1.00 0.00 N ATOM 126 CA GLY A 9 -1.096 10.964 -8.234 1.00 0.00 C ATOM 127 C GLY A 9 -1.801 9.735 -8.799 1.00 0.00 C ATOM 128 O GLY A 9 -1.541 9.369 -9.940 1.00 0.00 O ATOM 0 H GLY A 9 -2.687 12.081 -8.981 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.182 11.150 -8.798 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.800 10.771 -7.203 1.00 0.00 H new ATOM 132 N GLU A 10 -2.683 9.110 -8.003 1.00 0.00 N ATOM 133 CA GLU A 10 -3.507 7.961 -8.416 1.00 0.00 C ATOM 134 C GLU A 10 -4.607 7.608 -7.394 1.00 0.00 C ATOM 135 O GLU A 10 -5.702 7.249 -7.794 1.00 0.00 O ATOM 136 CB GLU A 10 -2.626 6.722 -8.680 1.00 0.00 C ATOM 137 CG GLU A 10 -3.311 5.659 -9.561 1.00 0.00 C ATOM 138 CD GLU A 10 -2.382 5.105 -10.660 1.00 0.00 C ATOM 139 OE1 GLU A 10 -1.380 4.456 -10.281 1.00 0.00 O ATOM 140 OE2 GLU A 10 -2.673 5.309 -11.867 1.00 0.00 O ATOM 0 H GLU A 10 -2.847 9.393 -7.037 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.005 8.262 -9.338 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.700 7.039 -9.160 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.352 6.271 -7.726 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.652 4.837 -8.932 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.196 6.094 -10.025 1.00 0.00 H new ATOM 147 N ASP A 11 -4.284 7.681 -6.092 1.00 0.00 N ATOM 148 CA ASP A 11 -5.186 7.494 -4.936 1.00 0.00 C ATOM 149 C ASP A 11 -4.378 7.813 -3.656 1.00 0.00 C ATOM 150 O ASP A 11 -3.601 6.983 -3.211 1.00 0.00 O ATOM 151 CB ASP A 11 -5.718 6.037 -4.873 1.00 0.00 C ATOM 152 CG ASP A 11 -6.969 5.817 -4.001 1.00 0.00 C ATOM 153 OD1 ASP A 11 -7.327 6.691 -3.170 1.00 0.00 O ATOM 154 OD2 ASP A 11 -7.555 4.718 -4.146 1.00 0.00 O ATOM 0 H ASP A 11 -3.329 7.884 -5.797 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.048 8.155 -5.030 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.943 5.708 -5.888 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.920 5.395 -4.499 1.00 0.00 H new ATOM 159 N ALA A 12 -4.502 9.027 -3.100 1.00 0.00 N ATOM 160 CA ALA A 12 -3.859 9.424 -1.832 1.00 0.00 C ATOM 161 C ALA A 12 -2.351 9.024 -1.715 1.00 0.00 C ATOM 162 O ALA A 12 -1.966 8.217 -0.858 1.00 0.00 O ATOM 163 CB ALA A 12 -4.753 8.929 -0.676 1.00 0.00 C ATOM 0 H ALA A 12 -5.058 9.772 -3.521 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.793 10.511 -1.787 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.303 9.208 0.277 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.740 9.384 -0.759 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.848 7.844 -0.729 1.00 0.00 H new ATOM 169 N PRO A 13 -1.468 9.586 -2.568 1.00 0.00 N ATOM 170 CA PRO A 13 -0.067 9.162 -2.664 1.00 0.00 C ATOM 171 C PRO A 13 0.684 9.489 -1.370 1.00 0.00 C ATOM 172 O PRO A 13 0.911 10.659 -1.061 1.00 0.00 O ATOM 173 CB PRO A 13 0.512 9.879 -3.887 1.00 0.00 C ATOM 174 CG PRO A 13 -0.385 11.099 -4.084 1.00 0.00 C ATOM 175 CD PRO A 13 -1.702 10.758 -3.393 1.00 0.00 C ATOM 0 HA PRO A 13 0.029 8.083 -2.788 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.548 10.173 -3.720 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.501 9.234 -4.766 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.066 11.991 -3.649 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.540 11.304 -5.143 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.044 11.595 -2.783 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.482 10.560 -4.129 1.00 0.00 H new ATOM 183 N ALA A 14 1.046 8.441 -0.624 1.00 0.00 N ATOM 184 CA ALA A 14 1.702 8.518 0.688 1.00 0.00 C ATOM 185 C ALA A 14 0.773 9.080 1.795 1.00 0.00 C ATOM 186 O ALA A 14 1.237 9.759 2.710 1.00 0.00 O ATOM 187 CB ALA A 14 3.050 9.251 0.553 1.00 0.00 C ATOM 0 H ALA A 14 0.885 7.480 -0.927 1.00 0.00 H new ATOM 0 HA ALA A 14 1.921 7.507 1.031 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.533 9.306 1.528 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.692 8.707 -0.140 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.880 10.259 0.175 1.00 0.00 H new ATOM 193 N GLU A 15 -0.542 8.805 1.718 1.00 0.00 N ATOM 194 CA GLU A 15 -1.555 9.267 2.658 1.00 0.00 C ATOM 195 C GLU A 15 -2.303 8.066 3.285 1.00 0.00 C ATOM 196 O GLU A 15 -1.676 7.053 3.595 1.00 0.00 O ATOM 197 CB GLU A 15 -2.463 10.250 1.901 1.00 0.00 C ATOM 198 CG GLU A 15 -3.145 11.252 2.841 1.00 0.00 C ATOM 199 CD GLU A 15 -4.573 11.531 2.367 1.00 0.00 C ATOM 200 OE1 GLU A 15 -5.367 10.576 2.504 1.00 0.00 O ATOM 201 OE2 GLU A 15 -4.816 12.648 1.863 1.00 0.00 O ATOM 0 H GLU A 15 -0.933 8.234 0.969 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.116 9.793 3.506 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.872 10.792 1.162 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.223 9.692 1.354 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.162 10.856 3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.575 12.181 2.870 1.00 0.00 H new ATOM 208 N ASP A 16 -3.626 8.143 3.474 1.00 0.00 N ATOM 209 CA ASP A 16 -4.459 7.078 4.084 1.00 0.00 C ATOM 210 C ASP A 16 -4.394 5.752 3.287 1.00 0.00 C ATOM 211 O ASP A 16 -4.685 4.675 3.811 1.00 0.00 O ATOM 212 CB ASP A 16 -5.925 7.570 4.235 1.00 0.00 C ATOM 213 CG ASP A 16 -6.674 7.052 5.482 1.00 0.00 C ATOM 214 OD1 ASP A 16 -6.009 6.763 6.497 1.00 0.00 O ATOM 215 OD2 ASP A 16 -7.934 7.015 5.435 1.00 0.00 O ATOM 0 H ASP A 16 -4.168 8.964 3.203 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.053 6.865 5.073 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.924 8.660 4.260 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.483 7.272 3.347 1.00 0.00 H new ATOM 220 N LEU A 17 -3.918 5.811 2.031 1.00 0.00 N ATOM 221 CA LEU A 17 -3.575 4.667 1.182 1.00 0.00 C ATOM 222 C LEU A 17 -2.557 3.723 1.838 1.00 0.00 C ATOM 223 O LEU A 17 -2.589 2.521 1.547 1.00 0.00 O ATOM 224 CB LEU A 17 -3.051 5.190 -0.171 1.00 0.00 C ATOM 225 CG LEU A 17 -2.589 4.103 -1.168 1.00 0.00 C ATOM 226 CD1 LEU A 17 -3.757 3.219 -1.639 1.00 0.00 C ATOM 227 CD2 LEU A 17 -1.796 4.697 -2.340 1.00 0.00 C ATOM 0 H LEU A 17 -3.756 6.702 1.562 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.477 4.074 1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.837 5.781 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.216 5.864 0.018 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.903 3.449 -0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.387 2.469 -2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.207 2.723 -0.779 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.505 3.838 -2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.491 3.898 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.421 5.409 -2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.911 5.207 -1.959 1.00 0.00 H new ATOM 239 N ALA A 18 -1.713 4.203 2.774 1.00 0.00 N ATOM 240 CA ALA A 18 -0.795 3.415 3.624 1.00 0.00 C ATOM 241 C ALA A 18 -1.518 2.453 4.601 1.00 0.00 C ATOM 242 O ALA A 18 -1.007 2.127 5.677 1.00 0.00 O ATOM 243 CB ALA A 18 0.174 4.379 4.335 1.00 0.00 C ATOM 0 H ALA A 18 -1.650 5.202 2.968 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.224 2.745 2.981 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.857 3.809 4.965 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.745 4.935 3.591 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.393 5.076 4.952 1.00 0.00 H new ATOM 249 N GLN A 19 -2.691 1.962 4.206 1.00 0.00 N ATOM 250 CA GLN A 19 -3.501 0.981 4.897 1.00 0.00 C ATOM 251 C GLN A 19 -4.302 0.136 3.910 1.00 0.00 C ATOM 252 O GLN A 19 -4.385 -1.066 4.096 1.00 0.00 O ATOM 253 CB GLN A 19 -4.448 1.702 5.862 1.00 0.00 C ATOM 254 CG GLN A 19 -4.746 0.834 7.093 1.00 0.00 C ATOM 255 CD GLN A 19 -3.582 0.831 8.092 1.00 0.00 C ATOM 256 OE1 GLN A 19 -3.073 1.860 8.503 1.00 0.00 O ATOM 257 NE2 GLN A 19 -3.128 -0.326 8.540 1.00 0.00 N ATOM 0 H GLN A 19 -3.124 2.265 3.333 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.844 0.312 5.453 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.002 2.645 6.177 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.379 1.945 5.350 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.646 1.202 7.586 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.952 -0.188 6.774 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.540 -1.198 8.209 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.365 -0.347 9.217 1.00 0.00 H new ATOM 266 N TYR A 20 -4.851 0.723 2.834 1.00 0.00 N ATOM 267 CA TYR A 20 -5.651 0.023 1.818 1.00 0.00 C ATOM 268 C TYR A 20 -4.860 -1.142 1.215 1.00 0.00 C ATOM 269 O TYR A 20 -5.283 -2.296 1.285 1.00 0.00 O ATOM 270 CB TYR A 20 -6.075 1.022 0.735 1.00 0.00 C ATOM 271 CG TYR A 20 -6.927 0.432 -0.378 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.329 0.391 -0.236 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.324 -0.070 -1.551 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.126 -0.163 -1.251 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.120 -0.623 -2.570 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.527 -0.674 -2.421 1.00 0.00 C ATOM 277 OH TYR A 20 -9.275 -1.245 -3.396 1.00 0.00 O ATOM 0 H TYR A 20 -4.748 1.720 2.643 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.543 -0.395 2.284 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.629 1.834 1.206 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.180 1.461 0.295 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.792 0.787 0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.251 -0.029 -1.666 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.199 -0.198 -1.135 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.658 -1.009 -3.467 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.691 -1.538 -4.127 1.00 0.00 H new ATOM 287 N ALA A 21 -3.669 -0.836 0.688 1.00 0.00 N ATOM 288 CA ALA A 21 -2.779 -1.842 0.124 1.00 0.00 C ATOM 289 C ALA A 21 -2.380 -2.902 1.166 1.00 0.00 C ATOM 290 O ALA A 21 -2.187 -4.060 0.805 1.00 0.00 O ATOM 291 CB ALA A 21 -1.545 -1.147 -0.469 1.00 0.00 C ATOM 0 H ALA A 21 -3.301 0.114 0.643 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.307 -2.373 -0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.875 -1.895 -0.893 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.858 -0.455 -1.251 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.025 -0.597 0.315 1.00 0.00 H new ATOM 297 N ALA A 22 -2.294 -2.520 2.450 1.00 0.00 N ATOM 298 CA ALA A 22 -1.958 -3.368 3.591 1.00 0.00 C ATOM 299 C ALA A 22 -3.110 -4.307 3.966 1.00 0.00 C ATOM 300 O ALA A 22 -2.890 -5.495 4.117 1.00 0.00 O ATOM 301 CB ALA A 22 -1.558 -2.491 4.789 1.00 0.00 C ATOM 0 H ALA A 22 -2.468 -1.555 2.729 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.114 -3.997 3.307 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.308 -3.127 5.638 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.692 -1.884 4.523 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.390 -1.839 5.056 1.00 0.00 H new ATOM 307 N ASP A 23 -4.345 -3.788 4.084 1.00 0.00 N ATOM 308 CA ASP A 23 -5.558 -4.557 4.325 1.00 0.00 C ATOM 309 C ASP A 23 -5.723 -5.623 3.246 1.00 0.00 C ATOM 310 O ASP A 23 -5.909 -6.796 3.566 1.00 0.00 O ATOM 311 CB ASP A 23 -6.782 -3.617 4.339 1.00 0.00 C ATOM 312 CG ASP A 23 -7.675 -3.885 5.547 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.576 -4.743 5.405 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.425 -3.235 6.586 1.00 0.00 O ATOM 0 H ASP A 23 -4.522 -2.786 4.010 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.481 -5.049 5.295 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.446 -2.580 4.355 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.357 -3.752 3.423 1.00 0.00 H new ATOM 319 N LEU A 24 -5.553 -5.231 1.975 1.00 0.00 N ATOM 320 CA LEU A 24 -5.618 -6.163 0.854 1.00 0.00 C ATOM 321 C LEU A 24 -4.477 -7.184 0.904 1.00 0.00 C ATOM 322 O LEU A 24 -4.713 -8.372 0.685 1.00 0.00 O ATOM 323 CB LEU A 24 -5.699 -5.393 -0.482 1.00 0.00 C ATOM 324 CG LEU A 24 -6.933 -4.480 -0.675 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.293 -4.385 -2.163 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.205 -4.913 0.078 1.00 0.00 C ATOM 0 H LEU A 24 -5.368 -4.266 1.703 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.534 -6.748 0.934 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.802 -4.781 -0.579 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.679 -6.118 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.622 -3.524 -0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.163 -3.740 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.451 -3.968 -2.715 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.522 -5.379 -2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.008 -4.205 -0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.504 -5.907 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.004 -4.934 1.149 1.00 0.00 H new ATOM 338 N ARG A 25 -3.251 -6.766 1.279 1.00 0.00 N ATOM 339 CA ARG A 25 -2.097 -7.645 1.533 1.00 0.00 C ATOM 340 C ARG A 25 -2.332 -8.642 2.668 1.00 0.00 C ATOM 341 O ARG A 25 -1.937 -9.799 2.551 1.00 0.00 O ATOM 342 CB ARG A 25 -0.848 -6.787 1.832 1.00 0.00 C ATOM 343 CG ARG A 25 0.127 -6.739 0.648 1.00 0.00 C ATOM 344 CD ARG A 25 1.325 -7.661 0.919 1.00 0.00 C ATOM 345 NE ARG A 25 1.998 -8.067 -0.327 1.00 0.00 N ATOM 346 CZ ARG A 25 2.882 -7.378 -1.034 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.303 -6.187 -0.673 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.369 -7.900 -2.137 1.00 0.00 N ATOM 0 H ARG A 25 -3.033 -5.779 1.417 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.945 -8.237 0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.159 -5.773 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.335 -7.189 2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.381 -7.048 -0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.472 -5.717 0.491 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.037 -7.150 1.567 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.987 -8.548 1.455 1.00 0.00 H new ATOM 0 HE ARG A 25 1.754 -8.989 -0.689 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.948 -5.758 0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.985 -5.691 -1.247 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.066 -8.826 -2.440 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.050 -7.380 -2.690 1.00 0.00 H new ATOM 362 N HIS A 26 -2.958 -8.197 3.759 1.00 0.00 N ATOM 363 CA HIS A 26 -3.282 -9.012 4.921 1.00 0.00 C ATOM 364 C HIS A 26 -4.379 -10.019 4.579 1.00 0.00 C ATOM 365 O HIS A 26 -4.219 -11.212 4.821 1.00 0.00 O ATOM 366 CB HIS A 26 -3.695 -8.101 6.086 1.00 0.00 C ATOM 367 CG HIS A 26 -3.728 -8.841 7.396 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.637 -9.129 8.199 1.00 0.00 N ATOM 369 CD2 HIS A 26 -4.832 -9.385 7.985 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.099 -9.839 9.246 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.428 -10.018 9.158 1.00 0.00 N ATOM 0 H HIS A 26 -3.261 -7.228 3.857 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.403 -9.580 5.224 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -2.998 -7.266 6.159 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.679 -7.678 5.884 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.843 -9.334 7.608 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.483 -10.215 10.050 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.023 -10.518 9.819 1.00 0.00 H new ATOM 378 N TYR A 27 -5.464 -9.550 3.946 1.00 0.00 N ATOM 379 CA TYR A 27 -6.516 -10.398 3.389 1.00 0.00 C ATOM 380 C TYR A 27 -5.921 -11.475 2.491 1.00 0.00 C ATOM 381 O TYR A 27 -6.176 -12.645 2.739 1.00 0.00 O ATOM 382 CB TYR A 27 -7.554 -9.586 2.606 1.00 0.00 C ATOM 383 CG TYR A 27 -8.924 -9.544 3.246 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.683 -10.728 3.364 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.464 -8.317 3.676 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.994 -10.687 3.869 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.782 -8.269 4.176 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.552 -9.448 4.255 1.00 0.00 C ATOM 389 OH TYR A 27 -12.849 -9.375 4.676 1.00 0.00 O ATOM 0 H TYR A 27 -5.633 -8.554 3.807 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.023 -10.870 4.231 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.188 -8.566 2.491 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.647 -10.006 1.605 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.253 -11.672 3.064 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.871 -7.416 3.623 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.570 -11.596 3.961 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.202 -7.328 4.499 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.067 -8.447 4.903 1.00 0.00 H new ATOM 399 N ILE A 28 -5.131 -11.115 1.473 1.00 0.00 N ATOM 400 CA ILE A 28 -4.513 -12.104 0.580 1.00 0.00 C ATOM 401 C ILE A 28 -3.682 -13.122 1.366 1.00 0.00 C ATOM 402 O ILE A 28 -3.799 -14.314 1.114 1.00 0.00 O ATOM 403 CB ILE A 28 -3.733 -11.416 -0.565 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.225 -11.903 -1.947 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.200 -11.529 -0.474 1.00 0.00 C ATOM 406 CD1 ILE A 28 -4.082 -10.815 -3.018 1.00 0.00 C ATOM 0 H ILE A 28 -4.904 -10.147 1.246 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.305 -12.677 0.098 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.953 -10.355 -0.444 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.657 -12.784 -2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.269 -12.207 -1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.746 -11.015 -1.322 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.856 -11.072 0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.911 -12.580 -0.490 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.439 -11.197 -3.975 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.672 -9.944 -2.733 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.034 -10.530 -3.109 1.00 0.00 H new ATOM 417 N ASN A 29 -2.901 -12.679 2.354 1.00 0.00 N ATOM 418 CA ASN A 29 -2.122 -13.571 3.231 1.00 0.00 C ATOM 419 C ASN A 29 -2.993 -14.535 4.050 1.00 0.00 C ATOM 420 O ASN A 29 -2.559 -15.643 4.358 1.00 0.00 O ATOM 421 CB ASN A 29 -1.259 -12.732 4.186 1.00 0.00 C ATOM 422 CG ASN A 29 0.213 -12.969 3.941 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.784 -13.938 4.405 1.00 0.00 O ATOM 424 ND2 ASN A 29 0.851 -12.088 3.200 1.00 0.00 N ATOM 0 H ASN A 29 -2.787 -11.689 2.573 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.499 -14.182 2.578 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.487 -11.674 4.053 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.504 -12.983 5.218 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.845 -12.210 3.004 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.352 -11.283 2.821 1.00 0.00 H new ATOM 431 N LEU A 30 -4.202 -14.120 4.411 1.00 0.00 N ATOM 432 CA LEU A 30 -5.215 -14.946 5.061 1.00 0.00 C ATOM 433 C LEU A 30 -5.864 -15.896 4.054 1.00 0.00 C ATOM 434 O LEU A 30 -5.858 -17.107 4.267 1.00 0.00 O ATOM 435 CB LEU A 30 -6.233 -14.016 5.738 1.00 0.00 C ATOM 436 CG LEU A 30 -5.907 -13.809 7.229 1.00 0.00 C ATOM 437 CD1 LEU A 30 -6.399 -12.443 7.690 1.00 0.00 C ATOM 438 CD2 LEU A 30 -6.535 -14.916 8.089 1.00 0.00 C ATOM 0 H LEU A 30 -4.516 -13.163 4.253 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.762 -15.579 5.824 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.241 -13.052 5.229 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.234 -14.437 5.639 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.825 -13.857 7.350 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.163 -12.308 8.746 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.909 -11.664 7.106 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.478 -12.378 7.548 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.289 -14.746 9.137 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.618 -14.904 7.963 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.144 -15.885 7.777 1.00 0.00 H new ATOM 450 N ILE A 31 -6.392 -15.358 2.948 1.00 0.00 N ATOM 451 CA ILE A 31 -7.064 -16.102 1.885 1.00 0.00 C ATOM 452 C ILE A 31 -6.122 -17.157 1.302 1.00 0.00 C ATOM 453 O ILE A 31 -6.491 -18.319 1.245 1.00 0.00 O ATOM 454 CB ILE A 31 -7.632 -15.163 0.794 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.614 -14.101 1.332 1.00 0.00 C ATOM 456 CG2 ILE A 31 -8.375 -15.997 -0.269 1.00 0.00 C ATOM 457 CD1 ILE A 31 -8.598 -12.850 0.441 1.00 0.00 C ATOM 0 H ILE A 31 -6.360 -14.355 2.766 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.921 -16.618 2.319 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.773 -14.637 0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -9.622 -14.515 1.369 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.343 -13.831 2.353 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.775 -15.335 -1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.683 -16.705 -0.725 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -9.193 -16.541 0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -9.297 -12.113 0.836 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -7.594 -12.427 0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -8.892 -13.122 -0.573 1.00 0.00 H new ATOM 468 N THR A 32 -4.876 -16.816 0.955 1.00 0.00 N ATOM 469 CA THR A 32 -3.863 -17.774 0.459 1.00 0.00 C ATOM 470 C THR A 32 -3.655 -18.945 1.423 1.00 0.00 C ATOM 471 O THR A 32 -3.408 -20.070 0.999 1.00 0.00 O ATOM 472 CB THR A 32 -2.544 -17.043 0.143 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.885 -17.666 -0.927 1.00 0.00 O ATOM 474 CG2 THR A 32 -1.548 -16.947 1.295 1.00 0.00 C ATOM 0 H THR A 32 -4.532 -15.857 1.009 1.00 0.00 H new ATOM 0 HA THR A 32 -4.238 -18.209 -0.467 1.00 0.00 H new ATOM 0 HB THR A 32 -2.861 -16.027 -0.091 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.050 -17.190 -1.118 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.657 -16.414 0.962 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.004 -16.409 2.126 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.271 -17.950 1.621 1.00 0.00 H new ATOM 482 N ARG A 33 -3.836 -18.712 2.729 1.00 0.00 N ATOM 483 CA ARG A 33 -3.747 -19.737 3.775 1.00 0.00 C ATOM 484 C ARG A 33 -5.016 -20.592 3.930 1.00 0.00 C ATOM 485 O ARG A 33 -5.042 -21.491 4.769 1.00 0.00 O ATOM 486 CB ARG A 33 -3.329 -19.062 5.100 1.00 0.00 C ATOM 487 CG ARG A 33 -2.113 -19.718 5.786 1.00 0.00 C ATOM 488 CD ARG A 33 -0.931 -18.742 5.932 1.00 0.00 C ATOM 489 NE ARG A 33 -0.080 -19.087 7.082 1.00 0.00 N ATOM 490 CZ ARG A 33 0.807 -18.291 7.677 1.00 0.00 C ATOM 491 NH1 ARG A 33 1.099 -17.100 7.199 1.00 0.00 N ATOM 492 NH2 ARG A 33 1.419 -18.683 8.773 1.00 0.00 N ATOM 0 H ARG A 33 -4.053 -17.785 3.095 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.985 -20.455 3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.101 -18.014 4.905 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.175 -19.082 5.788 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.406 -20.081 6.771 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.796 -20.586 5.208 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.334 -18.755 5.020 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.310 -17.727 6.051 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.179 -20.029 7.461 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.642 -16.765 6.351 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.783 -16.512 7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.215 -19.600 9.171 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.097 -18.070 9.225 1.00 0.00 H new ATOM 506 N GLN A 34 -6.047 -20.326 3.121 1.00 0.00 N ATOM 507 CA GLN A 34 -7.370 -20.963 3.140 1.00 0.00 C ATOM 508 C GLN A 34 -8.145 -20.802 1.809 1.00 0.00 C ATOM 509 O GLN A 34 -9.332 -20.466 1.804 1.00 0.00 O ATOM 510 CB GLN A 34 -8.181 -20.434 4.342 1.00 0.00 C ATOM 511 CG GLN A 34 -8.498 -18.928 4.286 1.00 0.00 C ATOM 512 CD GLN A 34 -9.972 -18.629 4.545 1.00 0.00 C ATOM 513 OE1 GLN A 34 -10.579 -19.148 5.471 1.00 0.00 O ATOM 514 NE2 GLN A 34 -10.594 -17.757 3.758 1.00 0.00 N ATOM 0 H GLN A 34 -5.977 -19.617 2.391 1.00 0.00 H new ATOM 0 HA GLN A 34 -7.218 -22.036 3.254 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.118 -20.987 4.404 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.627 -20.642 5.257 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.890 -18.405 5.024 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.218 -18.538 3.308 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.093 -17.321 2.984 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.572 -17.524 3.928 1.00 0.00 H new ATOM 523 N ARG A 35 -7.492 -21.027 0.661 1.00 0.00 N ATOM 524 CA ARG A 35 -8.103 -20.957 -0.677 1.00 0.00 C ATOM 525 C ARG A 35 -7.457 -21.999 -1.588 1.00 0.00 C ATOM 526 O ARG A 35 -6.595 -22.750 -1.134 1.00 0.00 O ATOM 527 CB ARG A 35 -7.961 -19.526 -1.226 1.00 0.00 C ATOM 528 CG ARG A 35 -9.043 -19.083 -2.237 1.00 0.00 C ATOM 529 CD ARG A 35 -8.462 -18.673 -3.599 1.00 0.00 C ATOM 530 NE ARG A 35 -9.362 -17.737 -4.296 1.00 0.00 N ATOM 531 CZ ARG A 35 -9.269 -17.308 -5.554 1.00 0.00 C ATOM 532 NH1 ARG A 35 -8.344 -17.762 -6.366 1.00 0.00 N ATOM 533 NH2 ARG A 35 -10.088 -16.406 -6.022 1.00 0.00 N ATOM 0 H ARG A 35 -6.501 -21.268 0.634 1.00 0.00 H new ATOM 0 HA ARG A 35 -9.167 -21.186 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.970 -18.832 -0.385 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.985 -19.435 -1.704 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.752 -19.898 -2.382 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.601 -18.245 -1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.486 -18.208 -3.457 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.306 -19.559 -4.214 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.146 -17.376 -3.753 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.675 -18.459 -6.038 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.293 -17.418 -7.325 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.815 -16.017 -5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.001 -16.090 -6.988 1.00 0.00 H new ATOM 547 N TYR A 36 -7.892 -22.049 -2.851 1.00 0.00 N ATOM 548 CA TYR A 36 -7.372 -22.891 -3.940 1.00 0.00 C ATOM 549 C TYR A 36 -7.197 -24.390 -3.597 1.00 0.00 C ATOM 550 O TYR A 36 -6.511 -25.133 -4.287 1.00 0.00 O ATOM 551 CB TYR A 36 -6.122 -22.229 -4.558 1.00 0.00 C ATOM 552 CG TYR A 36 -4.837 -22.327 -3.740 1.00 0.00 C ATOM 553 CD1 TYR A 36 -3.973 -23.433 -3.906 1.00 0.00 C ATOM 554 CD2 TYR A 36 -4.506 -21.329 -2.801 1.00 0.00 C ATOM 555 CE1 TYR A 36 -2.845 -23.588 -3.086 1.00 0.00 C ATOM 556 CE2 TYR A 36 -3.369 -21.472 -1.993 1.00 0.00 C ATOM 557 CZ TYR A 36 -2.546 -22.615 -2.107 1.00 0.00 C ATOM 558 OH TYR A 36 -1.476 -22.771 -1.279 1.00 0.00 O ATOM 0 H TYR A 36 -8.668 -21.465 -3.163 1.00 0.00 H new ATOM 0 HA TYR A 36 -8.148 -22.935 -4.705 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.942 -22.679 -5.534 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.341 -21.175 -4.728 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.183 -24.166 -4.671 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.129 -20.452 -2.704 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.206 -24.451 -3.203 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.120 -20.702 -1.278 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.420 -22.006 -0.669 1.00 0.00 H new HETATM 568 N NH2 A 37 -7.811 -24.893 -2.538 1.00 0.00 N TER 571 NH2 A 37