USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 172:sc= 0.918 (180deg=0.879) USER MOD Single : A 6 ASN : amide:sc= 0.785 K(o=0.79,f=-6.9!) USER MOD Single : A 7 ASN : amide:sc= -0.288 K(o=-0.29,f=-2.9!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.15 F(o=-1.9,f=-1.1) USER MOD Single : A 13 HIS : no HD1:sc= -1.71 K(o=-1.7,f=-2.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -6:sc= 0.641 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.168 K(o=-0.17,f=-1.8) USER MOD Single : A 34 THR OG1 : rot 113:sc= 0.609 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.215 4.321 2.219 1.00 0.00 N ATOM 2 CA GLY A 1 -7.148 5.307 2.569 1.00 0.00 C ATOM 3 C GLY A 1 -5.905 5.071 1.702 1.00 0.00 C ATOM 4 O GLY A 1 -5.803 4.078 1.003 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.997 4.400 2.899 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.568 4.517 1.261 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.823 3.358 2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.517 6.322 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.888 5.214 3.623 1.00 0.00 H new ATOM 10 N PHE A 2 -4.962 5.985 1.753 1.00 0.00 N ATOM 11 CA PHE A 2 -3.700 5.852 0.948 1.00 0.00 C ATOM 12 C PHE A 2 -4.029 5.695 -0.550 1.00 0.00 C ATOM 13 O PHE A 2 -3.322 5.027 -1.286 1.00 0.00 O ATOM 14 CB PHE A 2 -2.902 4.637 1.442 1.00 0.00 C ATOM 15 CG PHE A 2 -2.362 4.915 2.826 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.312 5.826 3.000 1.00 0.00 C ATOM 17 CD2 PHE A 2 -2.914 4.262 3.935 1.00 0.00 C ATOM 18 CE1 PHE A 2 -0.815 6.084 4.283 1.00 0.00 C ATOM 19 CE2 PHE A 2 -2.416 4.521 5.217 1.00 0.00 C ATOM 20 CZ PHE A 2 -1.367 5.432 5.391 1.00 0.00 C ATOM 0 H PHE A 2 -5.013 6.828 2.325 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.102 6.754 1.076 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.540 3.753 1.460 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.082 4.424 0.756 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.886 6.329 2.145 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.723 3.559 3.801 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.006 6.786 4.418 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.841 4.018 6.073 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.984 5.631 6.381 1.00 0.00 H new ATOM 30 N GLY A 3 -5.093 6.321 -1.005 1.00 0.00 N ATOM 31 CA GLY A 3 -5.474 6.230 -2.447 1.00 0.00 C ATOM 32 C GLY A 3 -5.986 4.822 -2.776 1.00 0.00 C ATOM 33 O GLY A 3 -5.530 4.199 -3.714 1.00 0.00 O ATOM 0 H GLY A 3 -5.714 6.893 -0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.245 6.967 -2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.614 6.467 -3.073 1.00 0.00 H new ATOM 37 N CYS A 4 -6.936 4.326 -2.018 1.00 0.00 N ATOM 38 CA CYS A 4 -7.492 2.963 -2.291 1.00 0.00 C ATOM 39 C CYS A 4 -8.907 3.098 -2.880 1.00 0.00 C ATOM 40 O CYS A 4 -9.538 4.127 -2.728 1.00 0.00 O ATOM 41 CB CYS A 4 -7.556 2.163 -0.986 1.00 0.00 C ATOM 42 SG CYS A 4 -5.935 1.437 -0.635 1.00 0.00 S ATOM 0 H CYS A 4 -7.351 4.808 -1.220 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.849 2.444 -3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.860 2.812 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.307 1.377 -1.066 1.00 0.00 H new ATOM 47 N PRO A 5 -9.366 2.052 -3.540 1.00 0.00 N ATOM 48 CA PRO A 5 -8.603 0.796 -3.728 1.00 0.00 C ATOM 49 C PRO A 5 -7.566 0.914 -4.864 1.00 0.00 C ATOM 50 O PRO A 5 -7.021 -0.083 -5.305 1.00 0.00 O ATOM 51 CB PRO A 5 -9.688 -0.222 -4.098 1.00 0.00 C ATOM 52 CG PRO A 5 -10.880 0.588 -4.660 1.00 0.00 C ATOM 53 CD PRO A 5 -10.711 2.032 -4.156 1.00 0.00 C ATOM 0 HA PRO A 5 -8.030 0.525 -2.842 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.318 -0.931 -4.838 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.990 -0.801 -3.225 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.889 0.557 -5.750 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.827 0.168 -4.321 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.784 2.749 -4.973 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.483 2.293 -3.433 1.00 0.00 H new ATOM 61 N ASN A 6 -7.286 2.111 -5.337 1.00 0.00 N ATOM 62 CA ASN A 6 -6.285 2.285 -6.437 1.00 0.00 C ATOM 63 C ASN A 6 -4.935 1.688 -6.015 1.00 0.00 C ATOM 64 O ASN A 6 -4.432 1.963 -4.940 1.00 0.00 O ATOM 65 CB ASN A 6 -6.110 3.779 -6.730 1.00 0.00 C ATOM 66 CG ASN A 6 -5.550 3.970 -8.142 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.483 3.482 -8.458 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.228 4.669 -9.010 1.00 0.00 N ATOM 0 H ASN A 6 -7.712 2.976 -5.004 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.640 1.772 -7.331 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.067 4.292 -6.636 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.437 4.226 -5.999 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.862 4.805 -9.952 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.124 5.079 -8.746 1.00 0.00 H new ATOM 75 N ASN A 7 -4.344 0.874 -6.858 1.00 0.00 N ATOM 76 CA ASN A 7 -3.025 0.258 -6.516 1.00 0.00 C ATOM 77 C ASN A 7 -1.884 1.226 -6.854 1.00 0.00 C ATOM 78 O ASN A 7 -0.793 1.101 -6.333 1.00 0.00 O ATOM 79 CB ASN A 7 -2.840 -1.045 -7.302 1.00 0.00 C ATOM 80 CG ASN A 7 -3.509 -2.209 -6.556 1.00 0.00 C ATOM 81 OD1 ASN A 7 -3.600 -2.208 -5.342 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.982 -3.214 -7.240 1.00 0.00 N ATOM 0 H ASN A 7 -4.720 0.610 -7.769 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.005 0.044 -5.447 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.273 -0.943 -8.297 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.778 -1.251 -7.436 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.426 -3.995 -6.758 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.908 -3.219 -8.257 1.00 0.00 H new ATOM 89 N TYR A 8 -2.123 2.195 -7.713 1.00 0.00 N ATOM 90 CA TYR A 8 -1.050 3.172 -8.069 1.00 0.00 C ATOM 91 C TYR A 8 -0.733 4.032 -6.841 1.00 0.00 C ATOM 92 O TYR A 8 0.398 4.093 -6.396 1.00 0.00 O ATOM 93 CB TYR A 8 -1.526 4.064 -9.222 1.00 0.00 C ATOM 94 CG TYR A 8 -0.358 4.839 -9.787 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.492 4.242 -10.728 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.124 6.155 -9.370 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.572 4.961 -11.251 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.956 6.874 -9.894 1.00 0.00 C ATOM 99 CZ TYR A 8 1.805 6.278 -10.834 1.00 0.00 C ATOM 100 OH TYR A 8 2.871 6.986 -11.350 1.00 0.00 O ATOM 0 H TYR A 8 -3.017 2.347 -8.180 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.153 2.638 -8.383 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.980 3.453 -10.002 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.294 4.752 -8.868 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.313 3.227 -11.049 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.777 6.615 -8.644 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.226 4.501 -11.976 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.135 7.890 -9.573 1.00 0.00 H new ATOM 0 HH TYR A 8 2.889 7.883 -10.957 1.00 0.00 H new ATOM 110 N GLN A 9 -1.730 4.683 -6.285 1.00 0.00 N ATOM 111 CA GLN A 9 -1.502 5.528 -5.074 1.00 0.00 C ATOM 112 C GLN A 9 -1.084 4.625 -3.909 1.00 0.00 C ATOM 113 O GLN A 9 -0.193 4.954 -3.147 1.00 0.00 O ATOM 114 CB GLN A 9 -2.792 6.273 -4.712 1.00 0.00 C ATOM 115 CG GLN A 9 -3.231 7.152 -5.889 1.00 0.00 C ATOM 116 CD GLN A 9 -2.571 8.530 -5.780 1.00 0.00 C ATOM 117 OE1 GLN A 9 -3.122 9.433 -5.186 1.00 0.00 O ATOM 118 NE2 GLN A 9 -1.404 8.730 -6.330 1.00 0.00 N ATOM 0 H GLN A 9 -2.693 4.663 -6.621 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.717 6.256 -5.277 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.578 5.559 -4.466 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.631 6.888 -3.827 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.954 6.679 -6.831 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.316 7.257 -5.892 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -0.939 7.972 -6.830 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.957 9.644 -6.260 1.00 0.00 H new ATOM 127 N CYS A 10 -1.713 3.476 -3.782 1.00 0.00 N ATOM 128 CA CYS A 10 -1.354 2.525 -2.688 1.00 0.00 C ATOM 129 C CYS A 10 0.102 2.087 -2.863 1.00 0.00 C ATOM 130 O CYS A 10 0.857 2.013 -1.908 1.00 0.00 O ATOM 131 CB CYS A 10 -2.262 1.296 -2.756 1.00 0.00 C ATOM 132 SG CYS A 10 -2.139 0.366 -1.210 1.00 0.00 S ATOM 0 H CYS A 10 -2.464 3.159 -4.396 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.481 3.015 -1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.294 1.603 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.974 0.664 -3.596 1.00 0.00 H new ATOM 137 N HIS A 11 0.501 1.808 -4.086 1.00 0.00 N ATOM 138 CA HIS A 11 1.908 1.386 -4.351 1.00 0.00 C ATOM 139 C HIS A 11 2.859 2.529 -3.979 1.00 0.00 C ATOM 140 O HIS A 11 3.913 2.303 -3.418 1.00 0.00 O ATOM 141 CB HIS A 11 2.074 1.041 -5.837 1.00 0.00 C ATOM 142 CG HIS A 11 3.461 0.512 -6.082 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.610 1.118 -6.528 1.00 0.00 N flip ATOM 144 CD2 HIS A 11 3.796 -0.814 -5.861 1.00 0.00 C flip ATOM 145 CE1 HIS A 11 5.642 0.186 -6.582 1.00 0.00 C flip ATOM 146 NE2 HIS A 11 5.098 -0.961 -6.169 1.00 0.00 N flip ATOM 0 H HIS A 11 -0.095 1.856 -4.912 1.00 0.00 H new ATOM 0 HA HIS A 11 2.142 0.507 -3.751 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.333 0.298 -6.133 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.899 1.927 -6.448 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.133 -1.589 -5.506 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.663 0.354 -6.891 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.607 -1.842 -6.096 1.00 0.00 H new ATOM 154 N ARG A 12 2.487 3.753 -4.284 1.00 0.00 N ATOM 155 CA ARG A 12 3.361 4.921 -3.945 1.00 0.00 C ATOM 156 C ARG A 12 3.607 4.952 -2.430 1.00 0.00 C ATOM 157 O ARG A 12 4.714 5.187 -1.981 1.00 0.00 O ATOM 158 CB ARG A 12 2.673 6.220 -4.383 1.00 0.00 C ATOM 159 CG ARG A 12 3.731 7.285 -4.687 1.00 0.00 C ATOM 160 CD ARG A 12 3.237 8.651 -4.206 1.00 0.00 C ATOM 161 NE ARG A 12 4.405 9.536 -3.930 1.00 0.00 N ATOM 162 CZ ARG A 12 4.229 10.820 -3.766 1.00 0.00 C ATOM 163 NH1 ARG A 12 3.753 11.274 -2.635 1.00 0.00 N ATOM 164 NH2 ARG A 12 4.529 11.649 -4.731 1.00 0.00 N ATOM 0 H ARG A 12 1.614 3.991 -4.754 1.00 0.00 H new ATOM 0 HA ARG A 12 4.315 4.826 -4.464 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.061 6.039 -5.266 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.004 6.572 -3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.669 7.032 -4.193 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.933 7.316 -5.758 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.595 9.104 -4.962 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.635 8.535 -3.305 1.00 0.00 H new ATOM 0 HE ARG A 12 5.342 9.138 -3.869 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.520 10.626 -1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.615 12.276 -2.505 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.900 11.293 -5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.392 12.652 -4.603 1.00 0.00 H new ATOM 178 N HIS A 13 2.581 4.700 -1.646 1.00 0.00 N ATOM 179 CA HIS A 13 2.740 4.695 -0.158 1.00 0.00 C ATOM 180 C HIS A 13 3.715 3.578 0.240 1.00 0.00 C ATOM 181 O HIS A 13 4.596 3.774 1.054 1.00 0.00 O ATOM 182 CB HIS A 13 1.372 4.458 0.498 1.00 0.00 C ATOM 183 CG HIS A 13 1.540 4.232 1.979 1.00 0.00 C ATOM 184 ND1 HIS A 13 2.106 5.183 2.814 1.00 0.00 N ATOM 185 CD2 HIS A 13 1.224 3.167 2.785 1.00 0.00 C ATOM 186 CE1 HIS A 13 2.113 4.677 4.060 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.586 3.450 4.099 1.00 0.00 N ATOM 0 H HIS A 13 1.638 4.497 -1.977 1.00 0.00 H new ATOM 0 HA HIS A 13 3.135 5.654 0.178 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.723 5.317 0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.887 3.595 0.043 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.764 2.249 2.451 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.498 5.199 4.924 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.473 2.850 4.916 1.00 0.00 H new ATOM 195 N CYS A 14 3.563 2.410 -0.340 1.00 0.00 N ATOM 196 CA CYS A 14 4.482 1.276 -0.015 1.00 0.00 C ATOM 197 C CYS A 14 5.893 1.600 -0.527 1.00 0.00 C ATOM 198 O CYS A 14 6.881 1.202 0.063 1.00 0.00 O ATOM 199 CB CYS A 14 3.976 0.000 -0.689 1.00 0.00 C ATOM 200 SG CYS A 14 2.348 -0.431 -0.026 1.00 0.00 S ATOM 0 H CYS A 14 2.840 2.195 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 14 4.511 1.129 1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.914 0.146 -1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.677 -0.817 -0.518 1.00 0.00 H new ATOM 205 N LYS A 15 5.984 2.323 -1.622 1.00 0.00 N ATOM 206 CA LYS A 15 7.316 2.689 -2.191 1.00 0.00 C ATOM 207 C LYS A 15 8.092 3.553 -1.190 1.00 0.00 C ATOM 208 O LYS A 15 9.271 3.339 -0.971 1.00 0.00 O ATOM 209 CB LYS A 15 7.119 3.470 -3.493 1.00 0.00 C ATOM 210 CG LYS A 15 6.777 2.497 -4.625 1.00 0.00 C ATOM 211 CD LYS A 15 7.905 2.492 -5.662 1.00 0.00 C ATOM 212 CE LYS A 15 9.024 1.554 -5.202 1.00 0.00 C ATOM 213 NZ LYS A 15 10.191 2.357 -4.733 1.00 0.00 N ATOM 0 H LYS A 15 5.184 2.676 -2.147 1.00 0.00 H new ATOM 0 HA LYS A 15 7.881 1.779 -2.392 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.320 4.201 -3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.025 4.025 -3.737 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.635 1.494 -4.224 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.838 2.788 -5.096 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.521 2.169 -6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.295 3.501 -5.795 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.666 0.911 -4.398 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.325 0.901 -6.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.950 1.718 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.538 2.952 -5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.900 2.962 -3.939 1.00 0.00 H new ATOM 227 N SER A 16 7.443 4.523 -0.580 1.00 0.00 N ATOM 228 CA SER A 16 8.147 5.397 0.411 1.00 0.00 C ATOM 229 C SER A 16 8.526 4.583 1.659 1.00 0.00 C ATOM 230 O SER A 16 9.440 4.942 2.380 1.00 0.00 O ATOM 231 CB SER A 16 7.245 6.572 0.813 1.00 0.00 C ATOM 232 OG SER A 16 5.977 6.089 1.241 1.00 0.00 O ATOM 0 H SER A 16 6.458 4.744 -0.728 1.00 0.00 H new ATOM 0 HA SER A 16 9.055 5.786 -0.050 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.714 7.144 1.613 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.119 7.250 -0.031 1.00 0.00 H new ATOM 0 HG SER A 16 5.930 5.121 1.096 1.00 0.00 H new ATOM 238 N ILE A 17 7.837 3.490 1.919 1.00 0.00 N ATOM 239 CA ILE A 17 8.162 2.653 3.117 1.00 0.00 C ATOM 240 C ILE A 17 9.430 1.827 2.834 1.00 0.00 C ATOM 241 O ILE A 17 9.509 1.137 1.833 1.00 0.00 O ATOM 242 CB ILE A 17 6.989 1.713 3.424 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.752 2.543 3.790 1.00 0.00 C ATOM 244 CG2 ILE A 17 7.355 0.803 4.602 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.495 1.684 3.642 1.00 0.00 C ATOM 0 H ILE A 17 7.064 3.145 1.350 1.00 0.00 H new ATOM 0 HA ILE A 17 8.335 3.300 3.977 1.00 0.00 H new ATOM 0 HB ILE A 17 6.775 1.104 2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.837 2.908 4.814 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.685 3.418 3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.521 0.136 4.819 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.235 0.213 4.346 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.570 1.413 5.480 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.617 2.276 3.903 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.408 1.341 2.611 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.562 0.823 4.307 1.00 0.00 H new ATOM 257 N PRO A 18 10.389 1.929 3.731 1.00 0.00 N ATOM 258 CA PRO A 18 11.678 1.214 3.616 1.00 0.00 C ATOM 259 C PRO A 18 11.533 -0.256 4.040 1.00 0.00 C ATOM 260 O PRO A 18 10.772 -0.584 4.935 1.00 0.00 O ATOM 261 CB PRO A 18 12.595 1.972 4.581 1.00 0.00 C ATOM 262 CG PRO A 18 11.671 2.685 5.596 1.00 0.00 C ATOM 263 CD PRO A 18 10.277 2.767 4.945 1.00 0.00 C ATOM 0 HA PRO A 18 12.059 1.191 2.595 1.00 0.00 H new ATOM 0 HB2 PRO A 18 13.274 1.287 5.089 1.00 0.00 H new ATOM 0 HB3 PRO A 18 13.212 2.693 4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.628 2.132 6.534 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.048 3.681 5.830 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.503 2.394 5.615 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.015 3.795 4.696 1.00 0.00 H new ATOM 271 N GLY A 19 12.261 -1.140 3.398 1.00 0.00 N ATOM 272 CA GLY A 19 12.178 -2.593 3.747 1.00 0.00 C ATOM 273 C GLY A 19 11.134 -3.296 2.867 1.00 0.00 C ATOM 274 O GLY A 19 11.078 -4.513 2.825 1.00 0.00 O ATOM 0 H GLY A 19 12.911 -0.915 2.645 1.00 0.00 H new ATOM 0 HA2 GLY A 19 13.152 -3.062 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.913 -2.707 4.798 1.00 0.00 H new ATOM 278 N ARG A 20 10.308 -2.548 2.169 1.00 0.00 N ATOM 279 CA ARG A 20 9.269 -3.176 1.297 1.00 0.00 C ATOM 280 C ARG A 20 9.522 -2.818 -0.173 1.00 0.00 C ATOM 281 O ARG A 20 10.437 -2.082 -0.497 1.00 0.00 O ATOM 282 CB ARG A 20 7.885 -2.674 1.719 1.00 0.00 C ATOM 283 CG ARG A 20 7.285 -3.632 2.751 1.00 0.00 C ATOM 284 CD ARG A 20 7.974 -3.433 4.104 1.00 0.00 C ATOM 285 NE ARG A 20 7.090 -3.943 5.190 1.00 0.00 N ATOM 286 CZ ARG A 20 6.057 -3.240 5.571 1.00 0.00 C ATOM 287 NH1 ARG A 20 6.232 -2.180 6.317 1.00 0.00 N ATOM 288 NH2 ARG A 20 4.853 -3.592 5.197 1.00 0.00 N ATOM 0 H ARG A 20 10.312 -1.528 2.168 1.00 0.00 H new ATOM 0 HA ARG A 20 9.317 -4.259 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.963 -1.672 2.140 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.231 -2.604 0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.214 -3.453 2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.407 -4.663 2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.928 -3.960 4.119 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.190 -2.376 4.262 1.00 0.00 H new ATOM 0 HE ARG A 20 7.291 -4.839 5.635 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.173 -1.905 6.599 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.428 -1.629 6.616 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.722 -4.415 4.608 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.046 -3.044 5.494 1.00 0.00 H new ATOM 302 N CYS A 21 8.713 -3.345 -1.061 1.00 0.00 N ATOM 303 CA CYS A 21 8.885 -3.054 -2.518 1.00 0.00 C ATOM 304 C CYS A 21 7.566 -2.534 -3.099 1.00 0.00 C ATOM 305 O CYS A 21 7.523 -1.479 -3.707 1.00 0.00 O ATOM 306 CB CYS A 21 9.299 -4.333 -3.253 1.00 0.00 C ATOM 307 SG CYS A 21 11.009 -4.170 -3.824 1.00 0.00 S ATOM 0 H CYS A 21 7.937 -3.968 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 21 9.659 -2.297 -2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.206 -5.193 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.636 -4.510 -4.100 1.00 0.00 H new ATOM 312 N GLY A 22 6.491 -3.266 -2.913 1.00 0.00 N ATOM 313 CA GLY A 22 5.172 -2.822 -3.449 1.00 0.00 C ATOM 314 C GLY A 22 4.056 -3.172 -2.457 1.00 0.00 C ATOM 315 O GLY A 22 4.306 -3.688 -1.379 1.00 0.00 O ATOM 0 H GLY A 22 6.475 -4.154 -2.411 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.186 -1.747 -3.628 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.980 -3.302 -4.409 1.00 0.00 H new ATOM 319 N GLY A 23 2.826 -2.895 -2.817 1.00 0.00 N ATOM 320 CA GLY A 23 1.685 -3.208 -1.904 1.00 0.00 C ATOM 321 C GLY A 23 0.365 -3.208 -2.681 1.00 0.00 C ATOM 322 O GLY A 23 0.340 -3.086 -3.896 1.00 0.00 O ATOM 0 H GLY A 23 2.564 -2.465 -3.704 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.840 -4.181 -1.438 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.642 -2.473 -1.100 1.00 0.00 H new ATOM 326 N TYR A 24 -0.731 -3.349 -1.979 1.00 0.00 N ATOM 327 CA TYR A 24 -2.069 -3.367 -2.648 1.00 0.00 C ATOM 328 C TYR A 24 -3.151 -2.917 -1.656 1.00 0.00 C ATOM 329 O TYR A 24 -2.920 -2.831 -0.463 1.00 0.00 O ATOM 330 CB TYR A 24 -2.374 -4.792 -3.133 1.00 0.00 C ATOM 331 CG TYR A 24 -2.529 -5.717 -1.946 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.400 -6.299 -1.353 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.803 -5.988 -1.437 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.551 -7.151 -0.252 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.954 -6.839 -0.338 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.828 -7.421 0.255 1.00 0.00 C ATOM 337 OH TYR A 24 -2.980 -8.260 1.340 1.00 0.00 O ATOM 0 H TYR A 24 -0.757 -3.453 -0.965 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.059 -2.686 -3.499 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.286 -4.795 -3.729 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.570 -5.146 -3.778 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.415 -6.091 -1.745 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.672 -5.539 -1.894 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.682 -7.600 0.206 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.939 -7.047 0.053 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.931 -8.338 1.563 1.00 0.00 H new ATOM 347 N CYS A 25 -4.335 -2.642 -2.147 1.00 0.00 N ATOM 348 CA CYS A 25 -5.444 -2.207 -1.243 1.00 0.00 C ATOM 349 C CYS A 25 -6.239 -3.438 -0.794 1.00 0.00 C ATOM 350 O CYS A 25 -6.969 -4.031 -1.567 1.00 0.00 O ATOM 351 CB CYS A 25 -6.371 -1.241 -1.987 1.00 0.00 C ATOM 352 SG CYS A 25 -5.511 0.327 -2.269 1.00 0.00 S ATOM 0 H CYS A 25 -4.581 -2.700 -3.135 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.027 -1.701 -0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.678 -1.675 -2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.278 -1.071 -1.407 1.00 0.00 H new ATOM 357 N GLY A 26 -6.101 -3.824 0.450 1.00 0.00 N ATOM 358 CA GLY A 26 -6.843 -5.017 0.958 1.00 0.00 C ATOM 359 C GLY A 26 -6.657 -5.133 2.474 1.00 0.00 C ATOM 360 O GLY A 26 -5.608 -4.816 3.005 1.00 0.00 O ATOM 0 H GLY A 26 -5.505 -3.362 1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.902 -4.928 0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.479 -5.920 0.467 1.00 0.00 H new ATOM 364 N GLY A 27 -7.674 -5.583 3.168 1.00 0.00 N ATOM 365 CA GLY A 27 -7.582 -5.721 4.653 1.00 0.00 C ATOM 366 C GLY A 27 -8.819 -5.094 5.292 1.00 0.00 C ATOM 367 O GLY A 27 -9.545 -5.741 6.025 1.00 0.00 O ATOM 0 H GLY A 27 -8.569 -5.862 2.766 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.509 -6.773 4.929 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.680 -5.232 5.021 1.00 0.00 H new ATOM 371 N TRP A 28 -9.064 -3.837 5.007 1.00 0.00 N ATOM 372 CA TRP A 28 -10.256 -3.139 5.577 1.00 0.00 C ATOM 373 C TRP A 28 -11.108 -2.578 4.431 1.00 0.00 C ATOM 374 O TRP A 28 -10.868 -1.486 3.941 1.00 0.00 O ATOM 375 CB TRP A 28 -9.793 -2.000 6.495 1.00 0.00 C ATOM 376 CG TRP A 28 -10.978 -1.338 7.134 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.642 -1.806 8.217 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.643 -0.096 6.754 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.666 -0.930 8.527 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.708 0.138 7.656 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.428 0.839 5.726 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.529 1.262 7.543 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.253 1.971 5.609 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.301 2.181 6.517 1.00 0.00 C ATOM 0 H TRP A 28 -8.482 -3.261 4.398 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.853 -3.842 6.158 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.126 -2.391 7.264 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.224 -1.269 5.921 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.410 -2.715 8.752 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -13.312 -1.058 9.306 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.624 0.686 5.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.335 1.419 8.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.079 2.683 4.816 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.931 3.053 6.423 1.00 0.00 H new ATOM 395 N HIS A 29 -12.105 -3.322 4.009 1.00 0.00 N ATOM 396 CA HIS A 29 -13.002 -2.862 2.900 1.00 0.00 C ATOM 397 C HIS A 29 -12.180 -2.550 1.639 1.00 0.00 C ATOM 398 O HIS A 29 -12.528 -1.676 0.862 1.00 0.00 O ATOM 399 CB HIS A 29 -13.759 -1.606 3.355 1.00 0.00 C ATOM 400 CG HIS A 29 -14.534 -1.912 4.608 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.809 -0.947 5.560 1.00 0.00 N ATOM 402 CD2 HIS A 29 -15.079 -3.078 5.088 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.487 -1.541 6.558 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.681 -2.841 6.320 1.00 0.00 N ATOM 0 H HIS A 29 -12.337 -4.239 4.391 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.712 -3.654 2.660 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.057 -0.792 3.539 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.436 -1.272 2.569 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.545 0.037 5.513 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -15.045 -4.033 4.586 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.833 -1.029 7.444 1.00 0.00 H new ATOM 412 N ARG A 30 -11.090 -3.260 1.433 1.00 0.00 N ATOM 413 CA ARG A 30 -10.229 -3.014 0.230 1.00 0.00 C ATOM 414 C ARG A 30 -9.741 -1.550 0.228 1.00 0.00 C ATOM 415 O ARG A 30 -9.446 -0.984 -0.811 1.00 0.00 O ATOM 416 CB ARG A 30 -11.043 -3.304 -1.039 1.00 0.00 C ATOM 417 CG ARG A 30 -10.102 -3.623 -2.204 1.00 0.00 C ATOM 418 CD ARG A 30 -10.801 -4.574 -3.183 1.00 0.00 C ATOM 419 NE ARG A 30 -10.040 -4.623 -4.468 1.00 0.00 N ATOM 420 CZ ARG A 30 -8.927 -5.305 -4.545 1.00 0.00 C ATOM 421 NH1 ARG A 30 -7.800 -4.757 -4.174 1.00 0.00 N ATOM 422 NH2 ARG A 30 -8.945 -6.535 -4.987 1.00 0.00 N ATOM 0 H ARG A 30 -10.761 -4.002 2.051 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.360 -3.671 0.258 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.717 -4.143 -0.865 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.664 -2.443 -1.287 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.815 -2.704 -2.716 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.185 -4.079 -1.830 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.868 -5.572 -2.750 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.821 -4.237 -3.366 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.389 -4.124 -5.286 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.789 -3.799 -3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.931 -5.288 -4.233 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.827 -6.962 -5.271 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.077 -7.068 -5.048 1.00 0.00 H new ATOM 436 N LEU A 31 -9.652 -0.939 1.390 1.00 0.00 N ATOM 437 CA LEU A 31 -9.187 0.480 1.476 1.00 0.00 C ATOM 438 C LEU A 31 -7.871 0.568 2.269 1.00 0.00 C ATOM 439 O LEU A 31 -7.239 1.610 2.308 1.00 0.00 O ATOM 440 CB LEU A 31 -10.257 1.324 2.175 1.00 0.00 C ATOM 441 CG LEU A 31 -11.443 1.545 1.230 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.557 2.283 1.976 1.00 0.00 C ATOM 443 CD2 LEU A 31 -10.994 2.383 0.027 1.00 0.00 C ATOM 0 H LEU A 31 -9.884 -1.368 2.286 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.017 0.856 0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.592 0.823 3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.837 2.283 2.477 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.812 0.581 0.882 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.401 2.441 1.305 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.879 1.688 2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.185 3.247 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.839 2.539 -0.644 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.623 3.348 0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.200 1.859 -0.505 1.00 0.00 H new ATOM 455 N ARG A 32 -7.450 -0.510 2.896 1.00 0.00 N ATOM 456 CA ARG A 32 -6.176 -0.484 3.675 1.00 0.00 C ATOM 457 C ARG A 32 -5.005 -0.807 2.742 1.00 0.00 C ATOM 458 O ARG A 32 -5.089 -1.702 1.917 1.00 0.00 O ATOM 459 CB ARG A 32 -6.241 -1.527 4.797 1.00 0.00 C ATOM 460 CG ARG A 32 -5.276 -1.138 5.920 1.00 0.00 C ATOM 461 CD ARG A 32 -6.070 -0.655 7.138 1.00 0.00 C ATOM 462 NE ARG A 32 -5.490 -1.252 8.377 1.00 0.00 N ATOM 463 CZ ARG A 32 -5.401 -0.539 9.467 1.00 0.00 C ATOM 464 NH1 ARG A 32 -4.436 0.334 9.598 1.00 0.00 N ATOM 465 NH2 ARG A 32 -6.277 -0.699 10.424 1.00 0.00 N ATOM 0 H ARG A 32 -7.938 -1.406 2.899 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.033 0.505 4.109 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.257 -1.595 5.185 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.982 -2.511 4.407 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.657 -1.993 6.193 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.602 -0.352 5.578 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.040 0.433 7.197 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.117 -0.940 7.040 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.163 -2.218 8.372 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.754 0.457 8.849 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.365 0.892 10.449 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.029 -1.380 10.319 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.209 -0.143 11.276 1.00 0.00 H new ATOM 479 N CYS A 33 -3.915 -0.086 2.861 1.00 0.00 N ATOM 480 CA CYS A 33 -2.738 -0.347 1.979 1.00 0.00 C ATOM 481 C CYS A 33 -1.818 -1.379 2.637 1.00 0.00 C ATOM 482 O CYS A 33 -1.164 -1.102 3.630 1.00 0.00 O ATOM 483 CB CYS A 33 -1.969 0.958 1.748 1.00 0.00 C ATOM 484 SG CYS A 33 -2.557 1.729 0.220 1.00 0.00 S ATOM 0 H CYS A 33 -3.792 0.672 3.532 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.085 -0.735 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.114 1.634 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.900 0.758 1.681 1.00 0.00 H new ATOM 489 N THR A 34 -1.766 -2.572 2.087 1.00 0.00 N ATOM 490 CA THR A 34 -0.897 -3.639 2.665 1.00 0.00 C ATOM 491 C THR A 34 0.368 -3.788 1.805 1.00 0.00 C ATOM 492 O THR A 34 0.311 -4.217 0.664 1.00 0.00 O ATOM 493 CB THR A 34 -1.669 -4.963 2.696 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.852 -4.805 3.473 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.795 -6.055 3.317 1.00 0.00 C ATOM 0 H THR A 34 -2.293 -2.849 1.259 1.00 0.00 H new ATOM 0 HA THR A 34 -0.609 -3.369 3.681 1.00 0.00 H new ATOM 0 HB THR A 34 -1.936 -5.248 1.678 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.638 -4.881 2.892 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.347 -6.995 3.338 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.110 -6.179 2.722 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.525 -5.770 4.334 1.00 0.00 H new ATOM 503 N CYS A 35 1.508 -3.434 2.350 1.00 0.00 N ATOM 504 CA CYS A 35 2.791 -3.545 1.583 1.00 0.00 C ATOM 505 C CYS A 35 3.515 -4.841 1.972 1.00 0.00 C ATOM 506 O CYS A 35 3.522 -5.235 3.127 1.00 0.00 O ATOM 507 CB CYS A 35 3.687 -2.342 1.903 1.00 0.00 C ATOM 508 SG CYS A 35 2.692 -0.830 1.924 1.00 0.00 S ATOM 0 H CYS A 35 1.606 -3.071 3.298 1.00 0.00 H new ATOM 0 HA CYS A 35 2.572 -3.560 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.171 -2.484 2.869 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.479 -2.258 1.159 1.00 0.00 H new ATOM 513 N TYR A 36 4.126 -5.506 1.018 1.00 0.00 N ATOM 514 CA TYR A 36 4.849 -6.783 1.328 1.00 0.00 C ATOM 515 C TYR A 36 6.368 -6.557 1.300 1.00 0.00 C ATOM 516 O TYR A 36 6.867 -5.697 0.596 1.00 0.00 O ATOM 517 CB TYR A 36 4.469 -7.878 0.313 1.00 0.00 C ATOM 518 CG TYR A 36 4.369 -7.306 -1.086 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.519 -7.175 -1.875 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.124 -6.914 -1.594 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.422 -6.652 -3.169 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.027 -6.390 -2.888 1.00 0.00 C ATOM 523 CZ TYR A 36 4.176 -6.260 -3.677 1.00 0.00 C ATOM 524 OH TYR A 36 4.080 -5.746 -4.956 1.00 0.00 O ATOM 0 H TYR A 36 4.155 -5.220 0.039 1.00 0.00 H new ATOM 0 HA TYR A 36 4.555 -7.108 2.326 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.215 -8.673 0.333 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.517 -8.327 0.596 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.480 -7.477 -1.485 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.237 -7.016 -0.986 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.309 -6.550 -3.777 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.067 -6.086 -3.278 1.00 0.00 H new ATOM 0 HH TYR A 36 3.145 -5.526 -5.151 1.00 0.00 H new ATOM 534 N ARG A 37 7.100 -7.332 2.071 1.00 0.00 N ATOM 535 CA ARG A 37 8.592 -7.187 2.116 1.00 0.00 C ATOM 536 C ARG A 37 9.195 -7.472 0.735 1.00 0.00 C ATOM 537 O ARG A 37 8.669 -8.254 -0.039 1.00 0.00 O ATOM 538 CB ARG A 37 9.172 -8.176 3.133 1.00 0.00 C ATOM 539 CG ARG A 37 9.104 -7.572 4.538 1.00 0.00 C ATOM 540 CD ARG A 37 9.306 -8.676 5.580 1.00 0.00 C ATOM 541 NE ARG A 37 8.008 -8.970 6.254 1.00 0.00 N ATOM 542 CZ ARG A 37 7.965 -9.129 7.550 1.00 0.00 C ATOM 543 NH1 ARG A 37 8.172 -8.107 8.339 1.00 0.00 N ATOM 544 NH2 ARG A 37 7.716 -10.309 8.055 1.00 0.00 N ATOM 0 H ARG A 37 6.724 -8.063 2.674 1.00 0.00 H new ATOM 0 HA ARG A 37 8.838 -6.166 2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.615 -9.112 3.102 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.205 -8.411 2.877 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.870 -6.805 4.653 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.140 -7.086 4.690 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.691 -9.576 5.101 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.047 -8.365 6.316 1.00 0.00 H new ATOM 0 HE ARG A 37 7.153 -9.047 5.703 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.367 -7.188 7.942 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.139 -8.229 9.351 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.556 -11.105 7.437 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.682 -10.434 9.067 1.00 0.00 H new ATOM 558 N CYS A 38 10.305 -6.843 0.431 1.00 0.00 N ATOM 559 CA CYS A 38 10.967 -7.064 -0.892 1.00 0.00 C ATOM 560 C CYS A 38 12.003 -8.185 -0.767 1.00 0.00 C ATOM 561 O CYS A 38 12.919 -8.108 0.034 1.00 0.00 O ATOM 562 CB CYS A 38 11.659 -5.777 -1.347 1.00 0.00 C ATOM 563 SG CYS A 38 11.918 -5.837 -3.138 1.00 0.00 S ATOM 0 H CYS A 38 10.782 -6.183 1.046 1.00 0.00 H new ATOM 0 HA CYS A 38 10.213 -7.346 -1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.051 -4.911 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.614 -5.663 -0.834 1.00 0.00 H new ATOM 568 N GLY A 39 11.863 -9.222 -1.558 1.00 0.00 N ATOM 569 CA GLY A 39 12.830 -10.359 -1.502 1.00 0.00 C ATOM 570 C GLY A 39 13.946 -10.132 -2.525 1.00 0.00 C ATOM 571 O GLY A 39 14.879 -9.413 -2.205 1.00 0.00 O ATOM 572 OXT GLY A 39 13.849 -10.680 -3.611 1.00 0.00 O ATOM 0 H GLY A 39 11.115 -9.328 -2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.252 -10.442 -0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.316 -11.298 -1.711 1.00 0.00 H new TER 576 GLY A 39