USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=7 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+ 163:sc= 1.2 (180deg=0.991) USER MOD Single : A 6 ASN : amide:sc= -0.202 K(o=-0.2,f=-5.6!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 11 HIS : no HD1:sc= -1.31 K(o=-1.3,f=-2!) USER MOD Single : A 13 HIS : no HD1:sc= -2.28! C(o=-2.3!,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -38:sc= 1.22 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.36 K(o=-0.36,f=-1.1) USER MOD Single : A 34 THR OG1 : rot 110:sc= 0.338 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.752 4.371 2.297 1.00 0.00 N ATOM 2 CA GLY A 1 -6.665 5.360 2.566 1.00 0.00 C ATOM 3 C GLY A 1 -5.431 5.036 1.713 1.00 0.00 C ATOM 4 O GLY A 1 -5.389 4.037 1.016 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.456 4.413 3.061 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.210 4.597 1.391 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.347 3.414 2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.016 6.367 2.343 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.400 5.342 3.623 1.00 0.00 H new ATOM 10 N PHE A 2 -4.425 5.883 1.773 1.00 0.00 N ATOM 11 CA PHE A 2 -3.168 5.657 0.979 1.00 0.00 C ATOM 12 C PHE A 2 -3.495 5.586 -0.524 1.00 0.00 C ATOM 13 O PHE A 2 -2.831 4.896 -1.281 1.00 0.00 O ATOM 14 CB PHE A 2 -2.501 4.346 1.427 1.00 0.00 C ATOM 15 CG PHE A 2 -2.434 4.287 2.937 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.618 5.180 3.640 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.190 3.335 3.632 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.557 5.122 5.038 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.130 3.277 5.029 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.314 4.171 5.732 1.00 0.00 C ATOM 0 H PHE A 2 -4.421 6.729 2.343 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.485 6.489 1.153 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.064 3.494 1.047 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.497 4.278 1.008 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.035 5.914 3.104 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.820 2.645 3.090 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.926 5.811 5.580 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.713 2.543 5.565 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.268 4.127 6.810 1.00 0.00 H new ATOM 30 N GLY A 3 -4.512 6.299 -0.957 1.00 0.00 N ATOM 31 CA GLY A 3 -4.896 6.286 -2.399 1.00 0.00 C ATOM 32 C GLY A 3 -5.528 4.937 -2.764 1.00 0.00 C ATOM 33 O GLY A 3 -5.226 4.366 -3.793 1.00 0.00 O ATOM 0 H GLY A 3 -5.093 6.892 -0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.600 7.093 -2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.017 6.464 -3.019 1.00 0.00 H new ATOM 37 N CYS A 4 -6.406 4.429 -1.930 1.00 0.00 N ATOM 38 CA CYS A 4 -7.068 3.118 -2.227 1.00 0.00 C ATOM 39 C CYS A 4 -8.494 3.370 -2.744 1.00 0.00 C ATOM 40 O CYS A 4 -9.055 4.425 -2.509 1.00 0.00 O ATOM 41 CB CYS A 4 -7.129 2.272 -0.951 1.00 0.00 C ATOM 42 SG CYS A 4 -5.574 1.368 -0.746 1.00 0.00 S ATOM 0 H CYS A 4 -6.693 4.867 -1.055 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.494 2.586 -2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.306 2.912 -0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.963 1.573 -1.006 1.00 0.00 H new ATOM 47 N PRO A 5 -9.045 2.390 -3.435 1.00 0.00 N ATOM 48 CA PRO A 5 -8.370 1.103 -3.724 1.00 0.00 C ATOM 49 C PRO A 5 -7.401 1.211 -4.924 1.00 0.00 C ATOM 50 O PRO A 5 -6.986 0.205 -5.474 1.00 0.00 O ATOM 51 CB PRO A 5 -9.535 0.167 -4.064 1.00 0.00 C ATOM 52 CG PRO A 5 -10.708 1.068 -4.516 1.00 0.00 C ATOM 53 CD PRO A 5 -10.416 2.482 -3.981 1.00 0.00 C ATOM 0 HA PRO A 5 -7.758 0.762 -2.889 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.255 -0.529 -4.854 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.817 -0.431 -3.197 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.793 1.076 -5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.655 0.695 -4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.479 3.228 -4.773 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.132 2.772 -3.212 1.00 0.00 H new ATOM 61 N ASN A 6 -7.037 2.410 -5.332 1.00 0.00 N ATOM 62 CA ASN A 6 -6.099 2.570 -6.491 1.00 0.00 C ATOM 63 C ASN A 6 -4.781 1.833 -6.208 1.00 0.00 C ATOM 64 O ASN A 6 -4.153 2.031 -5.182 1.00 0.00 O ATOM 65 CB ASN A 6 -5.814 4.058 -6.717 1.00 0.00 C ATOM 66 CG ASN A 6 -5.309 4.274 -8.144 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.203 3.898 -8.472 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.081 4.867 -9.014 1.00 0.00 N ATOM 0 H ASN A 6 -7.351 3.284 -4.910 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.560 2.146 -7.383 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.719 4.641 -6.549 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.071 4.409 -6.001 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.754 5.014 -9.969 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.011 5.183 -8.739 1.00 0.00 H new ATOM 75 N ASN A 7 -4.364 0.982 -7.116 1.00 0.00 N ATOM 76 CA ASN A 7 -3.091 0.219 -6.921 1.00 0.00 C ATOM 77 C ASN A 7 -1.884 1.127 -7.193 1.00 0.00 C ATOM 78 O ASN A 7 -0.838 0.964 -6.592 1.00 0.00 O ATOM 79 CB ASN A 7 -3.061 -0.982 -7.873 1.00 0.00 C ATOM 80 CG ASN A 7 -3.840 -2.144 -7.251 1.00 0.00 C ATOM 81 OD1 ASN A 7 -4.957 -2.420 -7.640 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.296 -2.844 -6.291 1.00 0.00 N ATOM 0 H ASN A 7 -4.854 0.783 -7.988 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.042 -0.134 -5.891 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.498 -0.710 -8.834 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.031 -1.282 -8.065 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.809 -3.619 -5.871 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.358 -2.615 -5.962 1.00 0.00 H new ATOM 89 N TYR A 8 -2.022 2.083 -8.085 1.00 0.00 N ATOM 90 CA TYR A 8 -0.886 3.006 -8.384 1.00 0.00 C ATOM 91 C TYR A 8 -0.589 3.845 -7.138 1.00 0.00 C ATOM 92 O TYR A 8 0.541 3.919 -6.687 1.00 0.00 O ATOM 93 CB TYR A 8 -1.262 3.926 -9.553 1.00 0.00 C ATOM 94 CG TYR A 8 -0.071 4.768 -9.950 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.923 4.231 -10.778 1.00 0.00 C ATOM 96 CD2 TYR A 8 0.039 6.086 -9.491 1.00 0.00 C ATOM 97 CE1 TYR A 8 2.024 5.013 -11.146 1.00 0.00 C ATOM 98 CE2 TYR A 8 1.139 6.868 -9.860 1.00 0.00 C ATOM 99 CZ TYR A 8 2.132 6.331 -10.689 1.00 0.00 C ATOM 100 OH TYR A 8 3.218 7.101 -11.054 1.00 0.00 O ATOM 0 H TYR A 8 -2.874 2.261 -8.617 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.003 2.429 -8.658 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.597 3.331 -10.402 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.094 4.570 -9.267 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.840 3.214 -11.132 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.726 6.500 -8.851 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.791 4.599 -11.783 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.222 7.885 -9.506 1.00 0.00 H new ATOM 0 HH TYR A 8 3.138 7.991 -10.652 1.00 0.00 H new ATOM 110 N GLN A 9 -1.602 4.461 -6.571 1.00 0.00 N ATOM 111 CA GLN A 9 -1.395 5.284 -5.342 1.00 0.00 C ATOM 112 C GLN A 9 -1.005 4.361 -4.183 1.00 0.00 C ATOM 113 O GLN A 9 -0.125 4.674 -3.403 1.00 0.00 O ATOM 114 CB GLN A 9 -2.686 6.032 -4.996 1.00 0.00 C ATOM 115 CG GLN A 9 -2.956 7.109 -6.053 1.00 0.00 C ATOM 116 CD GLN A 9 -2.478 8.473 -5.540 1.00 0.00 C ATOM 117 OE1 GLN A 9 -1.355 8.610 -5.093 1.00 0.00 O ATOM 118 NE2 GLN A 9 -3.286 9.498 -5.587 1.00 0.00 N ATOM 0 H GLN A 9 -2.563 4.427 -6.910 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.601 6.010 -5.516 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.522 5.334 -4.952 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.600 6.489 -4.010 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.441 6.858 -6.980 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.021 7.149 -6.281 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.229 9.388 -5.961 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.975 10.409 -5.250 1.00 0.00 H new ATOM 127 N CYS A 10 -1.644 3.216 -4.078 1.00 0.00 N ATOM 128 CA CYS A 10 -1.303 2.255 -2.985 1.00 0.00 C ATOM 129 C CYS A 10 0.162 1.837 -3.128 1.00 0.00 C ATOM 130 O CYS A 10 0.897 1.771 -2.157 1.00 0.00 O ATOM 131 CB CYS A 10 -2.195 1.017 -3.088 1.00 0.00 C ATOM 132 SG CYS A 10 -2.096 0.080 -1.546 1.00 0.00 S ATOM 0 H CYS A 10 -2.388 2.909 -4.705 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.461 2.732 -2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.226 1.313 -3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.879 0.395 -3.926 1.00 0.00 H new ATOM 137 N HIS A 11 0.590 1.572 -4.341 1.00 0.00 N ATOM 138 CA HIS A 11 2.007 1.173 -4.584 1.00 0.00 C ATOM 139 C HIS A 11 2.930 2.326 -4.166 1.00 0.00 C ATOM 140 O HIS A 11 3.964 2.113 -3.560 1.00 0.00 O ATOM 141 CB HIS A 11 2.197 0.868 -6.078 1.00 0.00 C ATOM 142 CG HIS A 11 3.648 0.583 -6.369 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.444 -0.163 -5.515 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.455 0.936 -7.421 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.670 -0.238 -6.064 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.732 0.416 -7.227 1.00 0.00 N ATOM 0 H HIS A 11 0.009 1.617 -5.178 1.00 0.00 H new ATOM 0 HA HIS A 11 2.251 0.284 -4.002 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.586 0.011 -6.363 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.858 1.714 -6.676 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.147 1.527 -8.270 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.502 -0.763 -5.619 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.541 0.514 -7.841 1.00 0.00 H new ATOM 154 N ARG A 12 2.552 3.545 -4.483 1.00 0.00 N ATOM 155 CA ARG A 12 3.385 4.728 -4.108 1.00 0.00 C ATOM 156 C ARG A 12 3.543 4.785 -2.580 1.00 0.00 C ATOM 157 O ARG A 12 4.616 5.059 -2.074 1.00 0.00 O ATOM 158 CB ARG A 12 2.700 6.007 -4.604 1.00 0.00 C ATOM 159 CG ARG A 12 3.717 7.150 -4.663 1.00 0.00 C ATOM 160 CD ARG A 12 3.153 8.294 -5.512 1.00 0.00 C ATOM 161 NE ARG A 12 3.057 9.532 -4.685 1.00 0.00 N ATOM 162 CZ ARG A 12 4.106 10.296 -4.525 1.00 0.00 C ATOM 163 NH1 ARG A 12 4.575 10.977 -5.537 1.00 0.00 N ATOM 164 NH2 ARG A 12 4.679 10.377 -3.354 1.00 0.00 N ATOM 0 H ARG A 12 1.695 3.769 -4.989 1.00 0.00 H new ATOM 0 HA ARG A 12 4.370 4.641 -4.567 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.269 5.840 -5.591 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.879 6.272 -3.938 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.939 7.505 -3.657 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.655 6.795 -5.090 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.795 8.470 -6.375 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.169 8.024 -5.896 1.00 0.00 H new ATOM 0 HE ARG A 12 2.172 9.783 -4.244 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.123 10.912 -6.449 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.393 11.574 -5.415 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.308 9.845 -2.567 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.497 10.972 -3.227 1.00 0.00 H new ATOM 178 N HIS A 13 2.479 4.522 -1.852 1.00 0.00 N ATOM 179 CA HIS A 13 2.553 4.550 -0.357 1.00 0.00 C ATOM 180 C HIS A 13 3.478 3.426 0.133 1.00 0.00 C ATOM 181 O HIS A 13 4.306 3.632 1.000 1.00 0.00 O ATOM 182 CB HIS A 13 1.148 4.357 0.228 1.00 0.00 C ATOM 183 CG HIS A 13 1.238 4.190 1.723 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.775 5.169 2.545 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.872 3.161 2.553 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.719 4.710 3.810 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.178 3.491 3.871 1.00 0.00 N ATOM 0 H HIS A 13 1.562 4.289 -2.233 1.00 0.00 H new ATOM 0 HA HIS A 13 2.951 5.511 -0.030 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.522 5.216 -0.015 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.675 3.482 -0.217 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.416 2.236 2.233 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.069 5.261 4.670 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.022 2.923 4.704 1.00 0.00 H new ATOM 195 N CYS A 14 3.341 2.242 -0.419 1.00 0.00 N ATOM 196 CA CYS A 14 4.210 1.101 0.008 1.00 0.00 C ATOM 197 C CYS A 14 5.681 1.436 -0.271 1.00 0.00 C ATOM 198 O CYS A 14 6.558 1.088 0.499 1.00 0.00 O ATOM 199 CB CYS A 14 3.814 -0.161 -0.761 1.00 0.00 C ATOM 200 SG CYS A 14 2.178 -0.704 -0.213 1.00 0.00 S ATOM 0 H CYS A 14 2.663 2.018 -1.148 1.00 0.00 H new ATOM 0 HA CYS A 14 4.079 0.929 1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.803 0.040 -1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.547 -0.949 -0.592 1.00 0.00 H new ATOM 205 N LYS A 15 5.954 2.118 -1.363 1.00 0.00 N ATOM 206 CA LYS A 15 7.362 2.491 -1.692 1.00 0.00 C ATOM 207 C LYS A 15 7.877 3.496 -0.654 1.00 0.00 C ATOM 208 O LYS A 15 9.032 3.460 -0.270 1.00 0.00 O ATOM 209 CB LYS A 15 7.418 3.114 -3.091 1.00 0.00 C ATOM 210 CG LYS A 15 7.416 2.002 -4.144 1.00 0.00 C ATOM 211 CD LYS A 15 7.821 2.576 -5.504 1.00 0.00 C ATOM 212 CE LYS A 15 6.643 3.345 -6.110 1.00 0.00 C ATOM 213 NZ LYS A 15 7.091 4.707 -6.519 1.00 0.00 N ATOM 0 H LYS A 15 5.257 2.431 -2.039 1.00 0.00 H new ATOM 0 HA LYS A 15 7.989 1.599 -1.675 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.564 3.774 -3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.315 3.725 -3.193 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.107 1.211 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.425 1.552 -4.209 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.680 3.238 -5.389 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.126 1.771 -6.173 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.249 2.807 -6.972 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.833 3.420 -5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.290 5.227 -6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.447 5.220 -5.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.850 4.625 -7.226 1.00 0.00 H new ATOM 227 N SER A 16 7.022 4.384 -0.188 1.00 0.00 N ATOM 228 CA SER A 16 7.452 5.382 0.840 1.00 0.00 C ATOM 229 C SER A 16 7.801 4.647 2.146 1.00 0.00 C ATOM 230 O SER A 16 8.634 5.095 2.912 1.00 0.00 O ATOM 231 CB SER A 16 6.325 6.401 1.082 1.00 0.00 C ATOM 232 OG SER A 16 5.316 5.835 1.914 1.00 0.00 O ATOM 0 H SER A 16 6.047 4.457 -0.478 1.00 0.00 H new ATOM 0 HA SER A 16 8.333 5.918 0.486 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.731 7.298 1.550 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.891 6.707 0.130 1.00 0.00 H new ATOM 0 HG SER A 16 5.185 4.894 1.675 1.00 0.00 H new ATOM 238 N ILE A 17 7.180 3.511 2.388 1.00 0.00 N ATOM 239 CA ILE A 17 7.479 2.726 3.624 1.00 0.00 C ATOM 240 C ILE A 17 8.797 1.959 3.419 1.00 0.00 C ATOM 241 O ILE A 17 8.977 1.309 2.403 1.00 0.00 O ATOM 242 CB ILE A 17 6.343 1.728 3.895 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.016 2.480 4.033 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.625 0.962 5.192 1.00 0.00 C ATOM 245 CD1 ILE A 17 3.857 1.535 3.707 1.00 0.00 C ATOM 0 H ILE A 17 6.477 3.097 1.776 1.00 0.00 H new ATOM 0 HA ILE A 17 7.569 3.402 4.474 1.00 0.00 H new ATOM 0 HB ILE A 17 6.281 1.027 3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.909 2.868 5.046 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.000 3.338 3.360 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.817 0.255 5.380 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.566 0.420 5.097 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.693 1.665 6.022 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.913 2.070 3.805 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.962 1.169 2.686 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.870 0.692 4.398 1.00 0.00 H new ATOM 257 N PRO A 18 9.679 2.061 4.388 1.00 0.00 N ATOM 258 CA PRO A 18 10.995 1.394 4.342 1.00 0.00 C ATOM 259 C PRO A 18 10.863 -0.107 4.638 1.00 0.00 C ATOM 260 O PRO A 18 10.190 -0.514 5.571 1.00 0.00 O ATOM 261 CB PRO A 18 11.799 2.106 5.434 1.00 0.00 C ATOM 262 CG PRO A 18 10.766 2.725 6.404 1.00 0.00 C ATOM 263 CD PRO A 18 9.446 2.848 5.620 1.00 0.00 C ATOM 0 HA PRO A 18 11.468 1.458 3.362 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.450 1.405 5.956 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.439 2.877 5.005 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.636 2.096 7.285 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.101 3.701 6.755 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.606 2.454 6.191 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.215 3.888 5.390 1.00 0.00 H new ATOM 271 N GLY A 19 11.508 -0.929 3.845 1.00 0.00 N ATOM 272 CA GLY A 19 11.438 -2.406 4.060 1.00 0.00 C ATOM 273 C GLY A 19 10.383 -3.039 3.139 1.00 0.00 C ATOM 274 O GLY A 19 10.297 -4.249 3.044 1.00 0.00 O ATOM 0 H GLY A 19 12.082 -0.637 3.054 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.413 -2.853 3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.192 -2.616 5.101 1.00 0.00 H new ATOM 278 N ARG A 20 9.580 -2.243 2.464 1.00 0.00 N ATOM 279 CA ARG A 20 8.536 -2.817 1.557 1.00 0.00 C ATOM 280 C ARG A 20 8.916 -2.562 0.093 1.00 0.00 C ATOM 281 O ARG A 20 9.546 -1.574 -0.232 1.00 0.00 O ATOM 282 CB ARG A 20 7.179 -2.159 1.837 1.00 0.00 C ATOM 283 CG ARG A 20 6.898 -2.139 3.342 1.00 0.00 C ATOM 284 CD ARG A 20 6.307 -3.484 3.773 1.00 0.00 C ATOM 285 NE ARG A 20 5.365 -3.271 4.909 1.00 0.00 N ATOM 286 CZ ARG A 20 5.371 -4.092 5.923 1.00 0.00 C ATOM 287 NH1 ARG A 20 4.608 -5.155 5.903 1.00 0.00 N ATOM 288 NH2 ARG A 20 6.140 -3.849 6.953 1.00 0.00 N ATOM 0 H ARG A 20 9.605 -1.224 2.504 1.00 0.00 H new ATOM 0 HA ARG A 20 8.470 -3.890 1.739 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.173 -1.142 1.446 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.389 -2.704 1.320 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.819 -1.942 3.891 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.205 -1.332 3.582 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.786 -3.949 2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.104 -4.165 4.070 1.00 0.00 H new ATOM 0 HE ARG A 20 4.716 -2.484 4.893 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.011 -5.339 5.097 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.610 -5.799 6.694 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.733 -3.019 6.962 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.146 -4.489 7.747 1.00 0.00 H new ATOM 302 N CYS A 21 8.516 -3.445 -0.790 1.00 0.00 N ATOM 303 CA CYS A 21 8.829 -3.263 -2.242 1.00 0.00 C ATOM 304 C CYS A 21 7.556 -2.828 -2.973 1.00 0.00 C ATOM 305 O CYS A 21 7.521 -1.791 -3.614 1.00 0.00 O ATOM 306 CB CYS A 21 9.338 -4.582 -2.834 1.00 0.00 C ATOM 307 SG CYS A 21 11.008 -4.341 -3.490 1.00 0.00 S ATOM 0 H CYS A 21 7.985 -4.286 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 21 9.601 -2.502 -2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.344 -5.358 -2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.670 -4.920 -3.626 1.00 0.00 H new ATOM 312 N GLY A 22 6.508 -3.610 -2.869 1.00 0.00 N ATOM 313 CA GLY A 22 5.221 -3.258 -3.538 1.00 0.00 C ATOM 314 C GLY A 22 4.060 -3.488 -2.564 1.00 0.00 C ATOM 315 O GLY A 22 4.257 -3.913 -1.437 1.00 0.00 O ATOM 0 H GLY A 22 6.492 -4.484 -2.344 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.239 -2.217 -3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.085 -3.866 -4.432 1.00 0.00 H new ATOM 319 N GLY A 23 2.851 -3.214 -2.990 1.00 0.00 N ATOM 320 CA GLY A 23 1.679 -3.421 -2.085 1.00 0.00 C ATOM 321 C GLY A 23 0.370 -3.391 -2.880 1.00 0.00 C ATOM 322 O GLY A 23 0.363 -3.312 -4.096 1.00 0.00 O ATOM 0 H GLY A 23 2.626 -2.858 -3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.775 -4.377 -1.569 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.663 -2.646 -1.319 1.00 0.00 H new ATOM 326 N TYR A 24 -0.736 -3.462 -2.183 1.00 0.00 N ATOM 327 CA TYR A 24 -2.073 -3.451 -2.855 1.00 0.00 C ATOM 328 C TYR A 24 -3.151 -3.003 -1.854 1.00 0.00 C ATOM 329 O TYR A 24 -2.928 -2.977 -0.656 1.00 0.00 O ATOM 330 CB TYR A 24 -2.394 -4.868 -3.356 1.00 0.00 C ATOM 331 CG TYR A 24 -2.616 -5.786 -2.173 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.522 -6.341 -1.496 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.919 -6.072 -1.748 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.732 -7.181 -0.397 1.00 0.00 C ATOM 335 CE2 TYR A 24 -4.128 -6.909 -0.647 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.036 -7.463 0.028 1.00 0.00 C ATOM 337 OH TYR A 24 -3.245 -8.286 1.117 1.00 0.00 O ATOM 0 H TYR A 24 -0.771 -3.528 -1.166 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.055 -2.758 -3.696 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.283 -4.849 -3.987 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.575 -5.242 -3.971 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.516 -6.120 -1.823 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.763 -5.646 -2.270 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.889 -7.612 0.123 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.133 -7.127 -0.318 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.207 -8.377 1.279 1.00 0.00 H new ATOM 347 N CYS A 25 -4.323 -2.670 -2.337 1.00 0.00 N ATOM 348 CA CYS A 25 -5.424 -2.243 -1.418 1.00 0.00 C ATOM 349 C CYS A 25 -6.246 -3.474 -1.021 1.00 0.00 C ATOM 350 O CYS A 25 -6.936 -4.057 -1.837 1.00 0.00 O ATOM 351 CB CYS A 25 -6.324 -1.226 -2.123 1.00 0.00 C ATOM 352 SG CYS A 25 -5.390 0.291 -2.445 1.00 0.00 S ATOM 0 H CYS A 25 -4.565 -2.675 -3.328 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.000 -1.780 -0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.696 -1.642 -3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.194 -1.005 -1.505 1.00 0.00 H new ATOM 357 N GLY A 26 -6.168 -3.877 0.226 1.00 0.00 N ATOM 358 CA GLY A 26 -6.934 -5.079 0.681 1.00 0.00 C ATOM 359 C GLY A 26 -6.875 -5.189 2.207 1.00 0.00 C ATOM 360 O GLY A 26 -5.856 -4.921 2.818 1.00 0.00 O ATOM 0 H GLY A 26 -5.607 -3.424 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.971 -5.006 0.353 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.519 -5.979 0.227 1.00 0.00 H new ATOM 364 N GLY A 27 -7.963 -5.586 2.821 1.00 0.00 N ATOM 365 CA GLY A 27 -7.991 -5.723 4.309 1.00 0.00 C ATOM 366 C GLY A 27 -9.191 -4.960 4.870 1.00 0.00 C ATOM 367 O GLY A 27 -10.269 -5.506 5.016 1.00 0.00 O ATOM 0 H GLY A 27 -8.837 -5.822 2.352 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.054 -6.775 4.587 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.067 -5.335 4.738 1.00 0.00 H new ATOM 371 N TRP A 28 -9.009 -3.700 5.184 1.00 0.00 N ATOM 372 CA TRP A 28 -10.132 -2.884 5.740 1.00 0.00 C ATOM 373 C TRP A 28 -11.010 -2.372 4.593 1.00 0.00 C ATOM 374 O TRP A 28 -10.775 -1.308 4.041 1.00 0.00 O ATOM 375 CB TRP A 28 -9.562 -1.703 6.535 1.00 0.00 C ATOM 376 CG TRP A 28 -10.664 -1.001 7.268 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.204 -1.410 8.440 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.367 0.224 6.903 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.186 -0.514 8.818 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.324 0.510 7.904 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.265 1.106 5.812 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.151 1.632 7.827 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.096 2.235 5.730 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.036 2.498 6.736 1.00 0.00 C ATOM 0 H TRP A 28 -8.126 -3.200 5.078 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.738 -3.500 6.404 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.812 -2.058 7.242 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.061 -1.008 5.861 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.914 -2.293 8.990 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -12.741 -0.599 9.669 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.543 0.914 5.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -13.874 1.829 8.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.010 2.905 4.887 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.671 3.369 6.668 1.00 0.00 H new ATOM 395 N HIS A 29 -12.023 -3.129 4.236 1.00 0.00 N ATOM 396 CA HIS A 29 -12.946 -2.717 3.130 1.00 0.00 C ATOM 397 C HIS A 29 -12.147 -2.478 1.839 1.00 0.00 C ATOM 398 O HIS A 29 -12.513 -1.654 1.017 1.00 0.00 O ATOM 399 CB HIS A 29 -13.679 -1.431 3.538 1.00 0.00 C ATOM 400 CG HIS A 29 -14.319 -1.620 4.888 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.486 -0.574 5.779 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.820 -2.732 5.517 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.063 -1.074 6.887 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.290 -2.385 6.780 1.00 0.00 N ATOM 0 H HIS A 29 -12.251 -4.024 4.669 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.672 -3.509 2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -12.979 -0.596 3.570 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.438 -1.182 2.796 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.220 0.398 5.624 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.846 -3.726 5.096 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.312 -0.486 7.758 1.00 0.00 H new ATOM 412 N ARG A 30 -11.055 -3.191 1.662 1.00 0.00 N ATOM 413 CA ARG A 30 -10.209 -3.014 0.438 1.00 0.00 C ATOM 414 C ARG A 30 -9.721 -1.555 0.355 1.00 0.00 C ATOM 415 O ARG A 30 -9.510 -1.018 -0.719 1.00 0.00 O ATOM 416 CB ARG A 30 -11.027 -3.379 -0.809 1.00 0.00 C ATOM 417 CG ARG A 30 -10.097 -3.497 -2.021 1.00 0.00 C ATOM 418 CD ARG A 30 -10.638 -4.552 -2.991 1.00 0.00 C ATOM 419 NE ARG A 30 -11.873 -4.040 -3.658 1.00 0.00 N ATOM 420 CZ ARG A 30 -11.818 -2.988 -4.433 1.00 0.00 C ATOM 421 NH1 ARG A 30 -11.029 -2.984 -5.476 1.00 0.00 N ATOM 422 NH2 ARG A 30 -12.555 -1.941 -4.164 1.00 0.00 N ATOM 0 H ARG A 30 -10.713 -3.892 2.319 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.341 -3.671 0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.552 -4.321 -0.648 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.786 -2.618 -0.993 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.017 -2.534 -2.525 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.093 -3.770 -1.695 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.883 -4.793 -3.739 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.859 -5.474 -2.453 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.764 -4.514 -3.508 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.456 -3.802 -5.685 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.986 -2.163 -6.080 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.171 -1.946 -3.351 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.514 -1.120 -4.767 1.00 0.00 H new ATOM 436 N LEU A 31 -9.543 -0.911 1.488 1.00 0.00 N ATOM 437 CA LEU A 31 -9.074 0.509 1.495 1.00 0.00 C ATOM 438 C LEU A 31 -7.699 0.621 2.179 1.00 0.00 C ATOM 439 O LEU A 31 -7.053 1.651 2.103 1.00 0.00 O ATOM 440 CB LEU A 31 -10.089 1.374 2.253 1.00 0.00 C ATOM 441 CG LEU A 31 -11.430 1.373 1.510 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.545 1.801 2.464 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.365 2.349 0.334 1.00 0.00 C ATOM 0 H LEU A 31 -9.704 -1.313 2.411 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.983 0.854 0.465 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.223 0.991 3.265 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.715 2.394 2.345 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.635 0.369 1.139 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.498 1.800 1.934 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.595 1.105 3.301 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.339 2.804 2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.319 2.347 -0.193 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.157 3.353 0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.572 2.044 -0.349 1.00 0.00 H new ATOM 455 N ARG A 32 -7.244 -0.422 2.845 1.00 0.00 N ATOM 456 CA ARG A 32 -5.913 -0.364 3.527 1.00 0.00 C ATOM 457 C ARG A 32 -4.818 -0.809 2.550 1.00 0.00 C ATOM 458 O ARG A 32 -5.014 -1.709 1.752 1.00 0.00 O ATOM 459 CB ARG A 32 -5.917 -1.290 4.749 1.00 0.00 C ATOM 460 CG ARG A 32 -4.718 -0.964 5.646 1.00 0.00 C ATOM 461 CD ARG A 32 -4.570 -2.047 6.718 1.00 0.00 C ATOM 462 NE ARG A 32 -3.161 -2.082 7.208 1.00 0.00 N ATOM 463 CZ ARG A 32 -2.886 -2.616 8.370 1.00 0.00 C ATOM 464 NH1 ARG A 32 -3.071 -3.898 8.555 1.00 0.00 N ATOM 465 NH2 ARG A 32 -2.429 -1.870 9.341 1.00 0.00 N ATOM 0 H ARG A 32 -7.740 -1.308 2.943 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.718 0.658 3.851 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.845 -1.168 5.307 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.872 -2.331 4.429 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.809 -0.904 5.048 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.856 0.010 6.115 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.248 -1.846 7.547 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.847 -3.018 6.308 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.412 -1.690 6.637 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.428 -4.477 7.795 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.858 -4.319 9.459 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.287 -0.871 9.193 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.215 -2.287 10.247 1.00 0.00 H new ATOM 479 N CYS A 33 -3.667 -0.182 2.613 1.00 0.00 N ATOM 480 CA CYS A 33 -2.549 -0.554 1.693 1.00 0.00 C ATOM 481 C CYS A 33 -1.673 -1.628 2.344 1.00 0.00 C ATOM 482 O CYS A 33 -0.846 -1.340 3.194 1.00 0.00 O ATOM 483 CB CYS A 33 -1.699 0.683 1.389 1.00 0.00 C ATOM 484 SG CYS A 33 -2.321 1.479 -0.109 1.00 0.00 S ATOM 0 H CYS A 33 -3.455 0.573 3.265 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.967 -0.945 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.736 1.379 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.655 0.398 1.257 1.00 0.00 H new ATOM 489 N THR A 34 -1.845 -2.866 1.943 1.00 0.00 N ATOM 490 CA THR A 34 -1.024 -3.969 2.521 1.00 0.00 C ATOM 491 C THR A 34 0.250 -4.135 1.681 1.00 0.00 C ATOM 492 O THR A 34 0.207 -4.568 0.541 1.00 0.00 O ATOM 493 CB THR A 34 -1.837 -5.273 2.517 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.953 -5.140 3.393 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.955 -6.434 2.984 1.00 0.00 C ATOM 0 H THR A 34 -2.522 -3.157 1.238 1.00 0.00 H new ATOM 0 HA THR A 34 -0.750 -3.731 3.549 1.00 0.00 H new ATOM 0 HB THR A 34 -2.190 -5.474 1.506 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.779 -5.108 2.867 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.536 -7.357 2.980 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.104 -6.538 2.311 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.597 -6.235 3.994 1.00 0.00 H new ATOM 503 N CYS A 35 1.383 -3.780 2.238 1.00 0.00 N ATOM 504 CA CYS A 35 2.673 -3.900 1.489 1.00 0.00 C ATOM 505 C CYS A 35 3.450 -5.120 1.994 1.00 0.00 C ATOM 506 O CYS A 35 3.329 -5.511 3.142 1.00 0.00 O ATOM 507 CB CYS A 35 3.513 -2.634 1.702 1.00 0.00 C ATOM 508 SG CYS A 35 2.435 -1.179 1.733 1.00 0.00 S ATOM 0 H CYS A 35 1.469 -3.410 3.185 1.00 0.00 H new ATOM 0 HA CYS A 35 2.462 -4.020 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.067 -2.707 2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.248 -2.536 0.903 1.00 0.00 H new ATOM 513 N TYR A 36 4.252 -5.717 1.145 1.00 0.00 N ATOM 514 CA TYR A 36 5.047 -6.917 1.570 1.00 0.00 C ATOM 515 C TYR A 36 6.543 -6.575 1.602 1.00 0.00 C ATOM 516 O TYR A 36 7.006 -5.683 0.910 1.00 0.00 O ATOM 517 CB TYR A 36 4.806 -8.094 0.607 1.00 0.00 C ATOM 518 CG TYR A 36 4.547 -7.595 -0.798 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.619 -7.307 -1.649 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.230 -7.423 -1.247 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.377 -6.847 -2.949 1.00 0.00 C ATOM 522 CE2 TYR A 36 2.989 -6.965 -2.546 1.00 0.00 C ATOM 523 CZ TYR A 36 4.062 -6.676 -3.397 1.00 0.00 C ATOM 524 OH TYR A 36 3.826 -6.224 -4.680 1.00 0.00 O ATOM 0 H TYR A 36 4.392 -5.427 0.177 1.00 0.00 H new ATOM 0 HA TYR A 36 4.722 -7.207 2.569 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.673 -8.755 0.609 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.956 -8.683 0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.634 -7.439 -1.303 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.402 -7.644 -0.590 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.205 -6.624 -3.606 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.975 -6.834 -2.893 1.00 0.00 H new ATOM 0 HH TYR A 36 2.860 -6.162 -4.832 1.00 0.00 H new ATOM 534 N ARG A 37 7.298 -7.286 2.408 1.00 0.00 N ATOM 535 CA ARG A 37 8.770 -7.029 2.511 1.00 0.00 C ATOM 536 C ARG A 37 9.467 -7.426 1.204 1.00 0.00 C ATOM 537 O ARG A 37 9.068 -8.363 0.536 1.00 0.00 O ATOM 538 CB ARG A 37 9.354 -7.855 3.663 1.00 0.00 C ATOM 539 CG ARG A 37 8.831 -7.323 5.000 1.00 0.00 C ATOM 540 CD ARG A 37 9.483 -8.103 6.149 1.00 0.00 C ATOM 541 NE ARG A 37 10.550 -7.274 6.790 1.00 0.00 N ATOM 542 CZ ARG A 37 11.376 -6.574 6.055 1.00 0.00 C ATOM 543 NH1 ARG A 37 12.233 -7.183 5.276 1.00 0.00 N ATOM 544 NH2 ARG A 37 11.342 -5.268 6.103 1.00 0.00 N ATOM 0 H ARG A 37 6.953 -8.039 3.003 1.00 0.00 H new ATOM 0 HA ARG A 37 8.931 -5.967 2.697 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.080 -8.904 3.546 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.443 -7.806 3.642 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.055 -6.260 5.094 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.747 -7.425 5.046 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.730 -8.375 6.888 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.910 -9.032 5.772 1.00 0.00 H new ATOM 0 HE ARG A 37 10.634 -7.254 7.806 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.257 -8.202 5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 37 12.877 -6.639 4.703 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.673 -4.797 6.712 1.00 0.00 H new ATOM 0 HH22 ARG A 37 11.985 -4.720 5.531 1.00 0.00 H new ATOM 558 N CYS A 38 10.510 -6.717 0.843 1.00 0.00 N ATOM 559 CA CYS A 38 11.251 -7.039 -0.417 1.00 0.00 C ATOM 560 C CYS A 38 12.347 -8.072 -0.126 1.00 0.00 C ATOM 561 O CYS A 38 13.208 -7.857 0.710 1.00 0.00 O ATOM 562 CB CYS A 38 11.890 -5.766 -0.977 1.00 0.00 C ATOM 563 SG CYS A 38 12.052 -5.914 -2.773 1.00 0.00 S ATOM 0 H CYS A 38 10.881 -5.926 1.369 1.00 0.00 H new ATOM 0 HA CYS A 38 10.553 -7.448 -1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.279 -4.899 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.869 -5.608 -0.524 1.00 0.00 H new ATOM 568 N GLY A 39 12.316 -9.189 -0.813 1.00 0.00 N ATOM 569 CA GLY A 39 13.347 -10.249 -0.593 1.00 0.00 C ATOM 570 C GLY A 39 14.249 -10.353 -1.826 1.00 0.00 C ATOM 571 O GLY A 39 13.909 -11.106 -2.723 1.00 0.00 O ATOM 572 OXT GLY A 39 15.266 -9.678 -1.851 1.00 0.00 O ATOM 0 H GLY A 39 11.616 -9.412 -1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.944 -10.012 0.288 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.863 -11.207 -0.402 1.00 0.00 H new TER 576 GLY A 39