USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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+ 159:sc= 1.23 (180deg=0.603) USER MOD Single : A 6 ASN : amide:sc= 0.811 K(o=0.81,f=-5.5!) 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= -0.204 K(o=-0.2,f=-0.82) USER MOD Single : A 11 HIS : no HD1:sc= -1.56 X(o=-1.6,f=-1.1) USER MOD Single : A 13 HIS : no HD1:sc= -1.36 X(o=-1.4,f=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -6:sc= 0.649 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.267 X(o=-0.27,f=-0.69) USER MOD Single : A 34 THR OG1 : rot 114:sc= 0.33 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.652 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.935 4.185 2.464 1.00 0.00 N ATOM 2 CA GLY A 1 -6.941 5.269 2.725 1.00 0.00 C ATOM 3 C GLY A 1 -5.673 5.038 1.892 1.00 0.00 C ATOM 4 O GLY A 1 -5.520 4.017 1.243 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.610 4.135 3.254 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.448 4.389 1.583 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.440 3.275 2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.375 6.238 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.689 5.294 3.785 1.00 0.00 H new ATOM 10 N PHE A 2 -4.763 5.987 1.915 1.00 0.00 N ATOM 11 CA PHE A 2 -3.483 5.861 1.140 1.00 0.00 C ATOM 12 C PHE A 2 -3.785 5.688 -0.359 1.00 0.00 C ATOM 13 O PHE A 2 -3.104 4.957 -1.062 1.00 0.00 O ATOM 14 CB PHE A 2 -2.681 4.659 1.658 1.00 0.00 C ATOM 15 CG PHE A 2 -2.362 4.852 3.124 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.615 5.961 3.541 1.00 0.00 C ATOM 17 CD2 PHE A 2 -2.819 3.922 4.066 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.323 6.138 4.899 1.00 0.00 C ATOM 19 CE2 PHE A 2 -2.527 4.099 5.424 1.00 0.00 C ATOM 20 CZ PHE A 2 -1.779 5.207 5.839 1.00 0.00 C ATOM 0 H PHE A 2 -4.854 6.854 2.444 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.895 6.769 1.275 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.252 3.741 1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.759 4.551 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.264 6.680 2.815 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.397 3.068 3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.746 6.993 5.221 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.879 3.381 6.150 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.553 5.344 6.886 1.00 0.00 H new ATOM 30 N GLY A 3 -4.797 6.364 -0.852 1.00 0.00 N ATOM 31 CA GLY A 3 -5.155 6.257 -2.297 1.00 0.00 C ATOM 32 C GLY A 3 -5.729 4.868 -2.593 1.00 0.00 C ATOM 33 O GLY A 3 -5.257 4.172 -3.471 1.00 0.00 O ATOM 0 H GLY A 3 -5.392 6.989 -0.308 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.884 7.024 -2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.273 6.434 -2.913 1.00 0.00 H new ATOM 37 N CYS A 4 -6.745 4.465 -1.869 1.00 0.00 N ATOM 38 CA CYS A 4 -7.364 3.123 -2.104 1.00 0.00 C ATOM 39 C CYS A 4 -8.806 3.309 -2.601 1.00 0.00 C ATOM 40 O CYS A 4 -9.415 4.331 -2.342 1.00 0.00 O ATOM 41 CB CYS A 4 -7.368 2.325 -0.799 1.00 0.00 C ATOM 42 SG CYS A 4 -5.767 1.504 -0.587 1.00 0.00 S ATOM 0 H CYS A 4 -7.174 5.011 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.788 2.581 -2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.563 2.988 0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.169 1.585 -0.815 1.00 0.00 H new ATOM 47 N PRO A 5 -9.313 2.315 -3.305 1.00 0.00 N ATOM 48 CA PRO A 5 -8.576 1.069 -3.622 1.00 0.00 C ATOM 49 C PRO A 5 -7.615 1.244 -4.821 1.00 0.00 C ATOM 50 O PRO A 5 -7.200 0.269 -5.422 1.00 0.00 O ATOM 51 CB PRO A 5 -9.694 0.082 -3.976 1.00 0.00 C ATOM 52 CG PRO A 5 -10.914 0.933 -4.406 1.00 0.00 C ATOM 53 CD PRO A 5 -10.691 2.346 -3.839 1.00 0.00 C ATOM 0 HA PRO A 5 -7.944 0.745 -2.795 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.383 -0.584 -4.781 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.942 -0.546 -3.120 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.002 0.962 -5.492 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.840 0.504 -4.022 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.800 3.106 -4.612 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.415 2.579 -3.058 1.00 0.00 H new ATOM 61 N ASN A 6 -7.258 2.465 -5.170 1.00 0.00 N ATOM 62 CA ASN A 6 -6.323 2.691 -6.324 1.00 0.00 C ATOM 63 C ASN A 6 -5.039 1.869 -6.127 1.00 0.00 C ATOM 64 O ASN A 6 -4.476 1.824 -5.047 1.00 0.00 O ATOM 65 CB ASN A 6 -5.971 4.181 -6.411 1.00 0.00 C ATOM 66 CG ASN A 6 -5.357 4.487 -7.779 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.159 4.378 -7.957 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.128 4.867 -8.760 1.00 0.00 N ATOM 0 H ASN A 6 -7.576 3.314 -4.703 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.809 2.376 -7.247 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.865 4.785 -6.260 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.270 4.446 -5.620 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.726 5.072 -9.675 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.133 4.959 -8.613 1.00 0.00 H new ATOM 75 N ASN A 7 -4.584 1.211 -7.168 1.00 0.00 N ATOM 76 CA ASN A 7 -3.349 0.372 -7.061 1.00 0.00 C ATOM 77 C ASN A 7 -2.094 1.246 -7.152 1.00 0.00 C ATOM 78 O ASN A 7 -1.165 1.074 -6.385 1.00 0.00 O ATOM 79 CB ASN A 7 -3.331 -0.662 -8.193 1.00 0.00 C ATOM 80 CG ASN A 7 -4.256 -1.829 -7.835 1.00 0.00 C ATOM 81 OD1 ASN A 7 -3.889 -2.694 -7.066 1.00 0.00 O ATOM 82 ND2 ASN A 7 -5.448 -1.890 -8.363 1.00 0.00 N ATOM 0 H ASN A 7 -5.018 1.220 -8.091 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.355 -0.135 -6.096 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.655 -0.201 -9.126 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.316 -1.025 -8.352 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.070 -2.664 -8.129 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.757 -1.164 -9.009 1.00 0.00 H new ATOM 89 N TYR A 8 -2.052 2.173 -8.082 1.00 0.00 N ATOM 90 CA TYR A 8 -0.847 3.049 -8.218 1.00 0.00 C ATOM 91 C TYR A 8 -0.657 3.867 -6.934 1.00 0.00 C ATOM 92 O TYR A 8 0.420 3.892 -6.367 1.00 0.00 O ATOM 93 CB TYR A 8 -1.023 3.996 -9.414 1.00 0.00 C ATOM 94 CG TYR A 8 0.028 5.084 -9.358 1.00 0.00 C ATOM 95 CD1 TYR A 8 1.381 4.761 -9.519 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.354 6.411 -9.130 1.00 0.00 C ATOM 97 CE1 TYR A 8 2.351 5.765 -9.453 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.618 7.416 -9.065 1.00 0.00 C ATOM 99 CZ TYR A 8 1.970 7.095 -9.225 1.00 0.00 C ATOM 100 OH TYR A 8 2.928 8.086 -9.157 1.00 0.00 O ATOM 0 H TYR A 8 -2.800 2.359 -8.750 1.00 0.00 H new ATOM 0 HA TYR A 8 0.032 2.426 -8.382 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.936 3.440 -10.347 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.019 4.438 -9.398 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.675 3.737 -9.694 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.398 6.659 -9.004 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.395 5.516 -9.578 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.324 8.440 -8.891 1.00 0.00 H new ATOM 0 HH TYR A 8 2.494 8.950 -8.995 1.00 0.00 H new ATOM 110 N GLN A 9 -1.693 4.535 -6.483 1.00 0.00 N ATOM 111 CA GLN A 9 -1.582 5.360 -5.239 1.00 0.00 C ATOM 112 C GLN A 9 -1.203 4.464 -4.056 1.00 0.00 C ATOM 113 O GLN A 9 -0.320 4.792 -3.284 1.00 0.00 O ATOM 114 CB GLN A 9 -2.920 6.046 -4.955 1.00 0.00 C ATOM 115 CG GLN A 9 -3.211 7.088 -6.043 1.00 0.00 C ATOM 116 CD GLN A 9 -2.225 8.257 -5.924 1.00 0.00 C ATOM 117 OE1 GLN A 9 -1.931 8.714 -4.837 1.00 0.00 O ATOM 118 NE2 GLN A 9 -1.699 8.767 -7.005 1.00 0.00 N ATOM 0 H GLN A 9 -2.612 4.544 -6.925 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.810 6.117 -5.379 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.719 5.306 -4.924 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.893 6.526 -3.977 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.128 6.630 -7.029 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.234 7.452 -5.946 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.943 8.386 -7.919 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.044 9.546 -6.935 1.00 0.00 H new ATOM 127 N CYS A 10 -1.857 3.335 -3.915 1.00 0.00 N ATOM 128 CA CYS A 10 -1.530 2.406 -2.791 1.00 0.00 C ATOM 129 C CYS A 10 -0.088 1.916 -2.946 1.00 0.00 C ATOM 130 O CYS A 10 0.657 1.840 -1.985 1.00 0.00 O ATOM 131 CB CYS A 10 -2.475 1.206 -2.826 1.00 0.00 C ATOM 132 SG CYS A 10 -2.308 0.261 -1.292 1.00 0.00 S ATOM 0 H CYS A 10 -2.604 3.018 -4.532 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.643 2.930 -1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.504 1.544 -2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.244 0.573 -3.683 1.00 0.00 H new ATOM 137 N HIS A 11 0.303 1.590 -4.157 1.00 0.00 N ATOM 138 CA HIS A 11 1.692 1.107 -4.412 1.00 0.00 C ATOM 139 C HIS A 11 2.696 2.198 -4.025 1.00 0.00 C ATOM 140 O HIS A 11 3.679 1.929 -3.361 1.00 0.00 O ATOM 141 CB HIS A 11 1.849 0.773 -5.901 1.00 0.00 C ATOM 142 CG HIS A 11 3.035 -0.130 -6.099 1.00 0.00 C ATOM 143 ND1 HIS A 11 2.896 -1.482 -6.365 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.385 0.111 -6.077 1.00 0.00 C ATOM 145 CE1 HIS A 11 4.132 -1.999 -6.491 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.077 -1.070 -6.325 1.00 0.00 N ATOM 0 H HIS A 11 -0.290 1.640 -4.985 1.00 0.00 H new ATOM 0 HA HIS A 11 1.881 0.215 -3.815 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.946 0.288 -6.271 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.978 1.689 -6.477 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.842 1.072 -5.895 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.335 -3.039 -6.701 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.088 -1.199 -6.370 1.00 0.00 H new ATOM 154 N ARG A 12 2.450 3.426 -4.433 1.00 0.00 N ATOM 155 CA ARG A 12 3.383 4.546 -4.091 1.00 0.00 C ATOM 156 C ARG A 12 3.501 4.681 -2.566 1.00 0.00 C ATOM 157 O ARG A 12 4.577 4.904 -2.042 1.00 0.00 O ATOM 158 CB ARG A 12 2.850 5.856 -4.681 1.00 0.00 C ATOM 159 CG ARG A 12 4.027 6.766 -5.047 1.00 0.00 C ATOM 160 CD ARG A 12 3.537 8.213 -5.169 1.00 0.00 C ATOM 161 NE ARG A 12 4.511 9.124 -4.501 1.00 0.00 N ATOM 162 CZ ARG A 12 5.022 10.131 -5.159 1.00 0.00 C ATOM 163 NH1 ARG A 12 4.321 11.223 -5.331 1.00 0.00 N ATOM 164 NH2 ARG A 12 6.233 10.047 -5.645 1.00 0.00 N ATOM 0 H ARG A 12 1.640 3.698 -4.990 1.00 0.00 H new ATOM 0 HA ARG A 12 4.367 4.332 -4.509 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.247 5.650 -5.565 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.201 6.354 -3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.804 6.697 -4.286 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.473 6.441 -5.987 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.429 8.485 -6.219 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.553 8.315 -4.711 1.00 0.00 H new ATOM 0 HE ARG A 12 4.778 8.961 -3.530 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.376 11.288 -4.952 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.719 12.009 -5.844 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.779 9.196 -5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.632 10.833 -6.159 1.00 0.00 H new ATOM 178 N HIS A 13 2.403 4.542 -1.855 1.00 0.00 N ATOM 179 CA HIS A 13 2.443 4.651 -0.363 1.00 0.00 C ATOM 180 C HIS A 13 3.357 3.554 0.201 1.00 0.00 C ATOM 181 O HIS A 13 4.146 3.792 1.098 1.00 0.00 O ATOM 182 CB HIS A 13 1.020 4.492 0.198 1.00 0.00 C ATOM 183 CG HIS A 13 1.071 4.324 1.695 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.586 5.300 2.532 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.680 3.296 2.516 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.493 4.844 3.795 1.00 0.00 C ATOM 187 NE2 HIS A 13 0.947 3.625 3.841 1.00 0.00 N ATOM 0 H HIS A 13 1.480 4.357 -2.248 1.00 0.00 H new ATOM 0 HA HIS A 13 2.834 5.626 -0.073 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.420 5.365 -0.058 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.536 3.628 -0.257 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.232 2.371 2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.819 5.395 4.664 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.765 3.058 4.669 1.00 0.00 H new ATOM 195 N CYS A 14 3.257 2.357 -0.326 1.00 0.00 N ATOM 196 CA CYS A 14 4.121 1.241 0.161 1.00 0.00 C ATOM 197 C CYS A 14 5.574 1.495 -0.265 1.00 0.00 C ATOM 198 O CYS A 14 6.505 1.124 0.430 1.00 0.00 O ATOM 199 CB CYS A 14 3.627 -0.078 -0.436 1.00 0.00 C ATOM 200 SG CYS A 14 2.060 -0.532 0.349 1.00 0.00 S ATOM 0 H CYS A 14 2.611 2.107 -1.075 1.00 0.00 H new ATOM 0 HA CYS A 14 4.072 1.186 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.493 0.023 -1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.367 -0.862 -0.279 1.00 0.00 H new ATOM 205 N LYS A 15 5.769 2.129 -1.401 1.00 0.00 N ATOM 206 CA LYS A 15 7.152 2.423 -1.889 1.00 0.00 C ATOM 207 C LYS A 15 7.844 3.404 -0.934 1.00 0.00 C ATOM 208 O LYS A 15 8.996 3.220 -0.583 1.00 0.00 O ATOM 209 CB LYS A 15 7.082 3.039 -3.290 1.00 0.00 C ATOM 210 CG LYS A 15 6.714 1.953 -4.305 1.00 0.00 C ATOM 211 CD LYS A 15 7.308 2.299 -5.672 1.00 0.00 C ATOM 212 CE LYS A 15 7.833 1.022 -6.336 1.00 0.00 C ATOM 213 NZ LYS A 15 9.271 1.198 -6.691 1.00 0.00 N ATOM 0 H LYS A 15 5.021 2.456 -2.013 1.00 0.00 H new ATOM 0 HA LYS A 15 7.722 1.495 -1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.341 3.838 -3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.041 3.486 -3.551 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.089 0.986 -3.969 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.630 1.865 -4.381 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.551 2.765 -6.302 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.116 3.021 -5.557 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.716 0.174 -5.661 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.252 0.800 -7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.626 0.331 -7.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.371 1.996 -7.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.820 1.390 -5.829 1.00 0.00 H new ATOM 227 N SER A 16 7.152 4.440 -0.505 1.00 0.00 N ATOM 228 CA SER A 16 7.775 5.425 0.436 1.00 0.00 C ATOM 229 C SER A 16 8.139 4.719 1.753 1.00 0.00 C ATOM 230 O SER A 16 9.072 5.109 2.432 1.00 0.00 O ATOM 231 CB SER A 16 6.803 6.580 0.714 1.00 0.00 C ATOM 232 OG SER A 16 5.553 6.067 1.156 1.00 0.00 O ATOM 0 H SER A 16 6.187 4.642 -0.767 1.00 0.00 H new ATOM 0 HA SER A 16 8.679 5.830 -0.019 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.221 7.244 1.471 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.663 7.174 -0.189 1.00 0.00 H new ATOM 0 HG SER A 16 5.559 5.089 1.091 1.00 0.00 H new ATOM 238 N ILE A 17 7.416 3.678 2.108 1.00 0.00 N ATOM 239 CA ILE A 17 7.722 2.932 3.367 1.00 0.00 C ATOM 240 C ILE A 17 8.999 2.101 3.157 1.00 0.00 C ATOM 241 O ILE A 17 9.129 1.413 2.158 1.00 0.00 O ATOM 242 CB ILE A 17 6.547 2.005 3.714 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.314 2.851 4.051 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.907 1.132 4.922 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.047 2.040 3.779 1.00 0.00 C ATOM 0 H ILE A 17 6.625 3.315 1.575 1.00 0.00 H new ATOM 0 HA ILE A 17 7.874 3.634 4.187 1.00 0.00 H new ATOM 0 HB ILE A 17 6.333 1.364 2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.345 3.157 5.097 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.311 3.762 3.452 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.068 0.478 5.161 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.783 0.528 4.686 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.126 1.769 5.779 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.171 2.642 4.019 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.015 1.756 2.727 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.050 1.142 4.397 1.00 0.00 H new ATOM 257 N PRO A 18 9.907 2.196 4.102 1.00 0.00 N ATOM 258 CA PRO A 18 11.194 1.473 4.051 1.00 0.00 C ATOM 259 C PRO A 18 11.018 -0.008 4.424 1.00 0.00 C ATOM 260 O PRO A 18 10.242 -0.354 5.301 1.00 0.00 O ATOM 261 CB PRO A 18 12.058 2.200 5.086 1.00 0.00 C ATOM 262 CG PRO A 18 11.078 2.903 6.056 1.00 0.00 C ATOM 263 CD PRO A 18 9.736 3.032 5.311 1.00 0.00 C ATOM 0 HA PRO A 18 11.635 1.472 3.054 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.697 1.497 5.621 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.714 2.925 4.604 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.958 2.325 6.972 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.456 3.884 6.345 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.906 2.680 5.923 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.524 4.069 5.051 1.00 0.00 H new ATOM 271 N GLY A 19 11.745 -0.878 3.763 1.00 0.00 N ATOM 272 CA GLY A 19 11.648 -2.341 4.063 1.00 0.00 C ATOM 273 C GLY A 19 10.528 -2.980 3.232 1.00 0.00 C ATOM 274 O GLY A 19 9.930 -3.957 3.647 1.00 0.00 O ATOM 0 H GLY A 19 12.405 -0.635 3.024 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.598 -2.828 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.453 -2.490 5.125 1.00 0.00 H new ATOM 278 N ARG A 20 10.244 -2.447 2.064 1.00 0.00 N ATOM 279 CA ARG A 20 9.165 -3.031 1.206 1.00 0.00 C ATOM 280 C ARG A 20 9.461 -2.770 -0.277 1.00 0.00 C ATOM 281 O ARG A 20 10.402 -2.079 -0.627 1.00 0.00 O ATOM 282 CB ARG A 20 7.819 -2.400 1.573 1.00 0.00 C ATOM 283 CG ARG A 20 7.078 -3.310 2.555 1.00 0.00 C ATOM 284 CD ARG A 20 7.123 -2.701 3.955 1.00 0.00 C ATOM 285 NE ARG A 20 6.800 -3.750 4.967 1.00 0.00 N ATOM 286 CZ ARG A 20 7.057 -3.539 6.229 1.00 0.00 C ATOM 287 NH1 ARG A 20 8.296 -3.472 6.639 1.00 0.00 N ATOM 288 NH2 ARG A 20 6.072 -3.392 7.077 1.00 0.00 N ATOM 0 H ARG A 20 10.714 -1.632 1.670 1.00 0.00 H new ATOM 0 HA ARG A 20 9.127 -4.107 1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.976 -1.418 2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.219 -2.251 0.675 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.043 -3.439 2.237 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.534 -4.300 2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.111 -2.285 4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.411 -1.879 4.028 1.00 0.00 H new ATOM 0 HE ARG A 20 6.379 -4.631 4.672 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.060 -3.585 5.973 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.499 -3.307 7.625 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.107 -3.442 6.751 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.269 -3.227 8.064 1.00 0.00 H new ATOM 302 N CYS A 21 8.652 -3.328 -1.145 1.00 0.00 N ATOM 303 CA CYS A 21 8.858 -3.133 -2.613 1.00 0.00 C ATOM 304 C CYS A 21 7.550 -2.666 -3.268 1.00 0.00 C ATOM 305 O CYS A 21 7.544 -1.740 -4.058 1.00 0.00 O ATOM 306 CB CYS A 21 9.314 -4.451 -3.248 1.00 0.00 C ATOM 307 SG CYS A 21 11.036 -4.290 -3.784 1.00 0.00 S ATOM 0 H CYS A 21 7.854 -3.913 -0.897 1.00 0.00 H new ATOM 0 HA CYS A 21 9.624 -2.373 -2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.219 -5.266 -2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.678 -4.698 -4.098 1.00 0.00 H new ATOM 312 N GLY A 22 6.445 -3.300 -2.947 1.00 0.00 N ATOM 313 CA GLY A 22 5.138 -2.896 -3.549 1.00 0.00 C ATOM 314 C GLY A 22 4.018 -3.006 -2.508 1.00 0.00 C ATOM 315 O GLY A 22 4.262 -3.273 -1.343 1.00 0.00 O ATOM 0 H GLY A 22 6.395 -4.081 -2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.201 -1.873 -3.919 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.912 -3.531 -4.405 1.00 0.00 H new ATOM 319 N GLY A 23 2.791 -2.798 -2.922 1.00 0.00 N ATOM 320 CA GLY A 23 1.647 -2.887 -1.963 1.00 0.00 C ATOM 321 C GLY A 23 0.313 -2.868 -2.714 1.00 0.00 C ATOM 322 O GLY A 23 0.253 -2.587 -3.900 1.00 0.00 O ATOM 0 H GLY A 23 2.533 -2.571 -3.882 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.727 -3.802 -1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.688 -2.054 -1.261 1.00 0.00 H new ATOM 326 N TYR A 24 -0.761 -3.171 -2.022 1.00 0.00 N ATOM 327 CA TYR A 24 -2.111 -3.183 -2.671 1.00 0.00 C ATOM 328 C TYR A 24 -3.202 -2.878 -1.632 1.00 0.00 C ATOM 329 O TYR A 24 -2.993 -3.010 -0.438 1.00 0.00 O ATOM 330 CB TYR A 24 -2.369 -4.564 -3.288 1.00 0.00 C ATOM 331 CG TYR A 24 -2.372 -5.623 -2.206 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.163 -6.156 -1.741 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.585 -6.070 -1.668 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.167 -7.133 -0.739 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.590 -7.048 -0.667 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.381 -7.580 -0.203 1.00 0.00 C ATOM 337 OH TYR A 24 -2.385 -8.545 0.784 1.00 0.00 O ATOM 0 H TYR A 24 -0.760 -3.412 -1.031 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.137 -2.420 -3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.325 -4.565 -3.811 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.601 -4.790 -4.027 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.227 -5.813 -2.156 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.518 -5.660 -2.026 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.234 -7.542 -0.379 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.526 -7.392 -0.253 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.309 -8.741 1.046 1.00 0.00 H new ATOM 347 N CYS A 25 -4.369 -2.483 -2.085 1.00 0.00 N ATOM 348 CA CYS A 25 -5.488 -2.178 -1.140 1.00 0.00 C ATOM 349 C CYS A 25 -6.230 -3.477 -0.806 1.00 0.00 C ATOM 350 O CYS A 25 -6.874 -4.067 -1.655 1.00 0.00 O ATOM 351 CB CYS A 25 -6.461 -1.187 -1.787 1.00 0.00 C ATOM 352 SG CYS A 25 -5.581 0.334 -2.222 1.00 0.00 S ATOM 0 H CYS A 25 -4.594 -2.359 -3.072 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.083 -1.737 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.906 -1.629 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.277 -0.963 -1.100 1.00 0.00 H new ATOM 357 N GLY A 26 -6.140 -3.926 0.422 1.00 0.00 N ATOM 358 CA GLY A 26 -6.834 -5.191 0.817 1.00 0.00 C ATOM 359 C GLY A 26 -6.797 -5.347 2.338 1.00 0.00 C ATOM 360 O GLY A 26 -5.778 -5.128 2.967 1.00 0.00 O ATOM 0 H GLY A 26 -5.615 -3.470 1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.867 -5.174 0.469 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.351 -6.045 0.342 1.00 0.00 H new ATOM 364 N GLY A 27 -7.905 -5.724 2.929 1.00 0.00 N ATOM 365 CA GLY A 27 -7.955 -5.899 4.412 1.00 0.00 C ATOM 366 C GLY A 27 -9.161 -5.145 4.970 1.00 0.00 C ATOM 367 O GLY A 27 -10.203 -5.725 5.217 1.00 0.00 O ATOM 0 H GLY A 27 -8.781 -5.919 2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.026 -6.957 4.662 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.037 -5.525 4.865 1.00 0.00 H new ATOM 371 N TRP A 28 -9.023 -3.857 5.171 1.00 0.00 N ATOM 372 CA TRP A 28 -10.153 -3.047 5.715 1.00 0.00 C ATOM 373 C TRP A 28 -11.039 -2.564 4.561 1.00 0.00 C ATOM 374 O TRP A 28 -10.849 -1.486 4.024 1.00 0.00 O ATOM 375 CB TRP A 28 -9.598 -1.844 6.489 1.00 0.00 C ATOM 376 CG TRP A 28 -10.697 -1.187 7.267 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.170 -1.617 8.459 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.463 0.007 6.931 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.173 -0.761 8.878 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.390 0.255 7.970 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.442 0.892 5.838 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.264 1.343 7.928 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.321 1.986 5.791 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.229 2.211 6.834 1.00 0.00 C ATOM 0 H TRP A 28 -8.170 -3.331 4.980 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.749 -3.661 6.391 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.807 -2.169 7.164 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.153 -1.129 5.797 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.822 -2.487 8.996 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -12.689 -0.868 9.751 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.745 0.729 5.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -13.962 1.512 8.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.297 2.658 4.946 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.902 3.055 6.792 1.00 0.00 H new ATOM 395 N HIS A 29 -12.012 -3.364 4.183 1.00 0.00 N ATOM 396 CA HIS A 29 -12.939 -2.983 3.070 1.00 0.00 C ATOM 397 C HIS A 29 -12.135 -2.699 1.792 1.00 0.00 C ATOM 398 O HIS A 29 -12.513 -1.869 0.983 1.00 0.00 O ATOM 399 CB HIS A 29 -13.732 -1.731 3.477 1.00 0.00 C ATOM 400 CG HIS A 29 -14.341 -1.941 4.839 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.500 -0.905 5.744 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.815 -3.065 5.467 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.045 -1.422 6.860 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.259 -2.736 6.744 1.00 0.00 N ATOM 0 H HIS A 29 -12.203 -4.273 4.604 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.629 -3.804 2.876 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.076 -0.861 3.491 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.514 -1.529 2.745 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.250 0.072 5.592 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.840 -4.055 5.036 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.281 -0.845 7.742 1.00 0.00 H new ATOM 412 N ARG A 30 -11.021 -3.379 1.613 1.00 0.00 N ATOM 413 CA ARG A 30 -10.168 -3.153 0.403 1.00 0.00 C ATOM 414 C ARG A 30 -9.710 -1.681 0.370 1.00 0.00 C ATOM 415 O ARG A 30 -9.475 -1.116 -0.685 1.00 0.00 O ATOM 416 CB ARG A 30 -10.976 -3.489 -0.861 1.00 0.00 C ATOM 417 CG ARG A 30 -10.048 -3.526 -2.081 1.00 0.00 C ATOM 418 CD ARG A 30 -10.672 -4.388 -3.182 1.00 0.00 C ATOM 419 NE ARG A 30 -10.229 -3.890 -4.517 1.00 0.00 N ATOM 420 CZ ARG A 30 -10.086 -4.723 -5.513 1.00 0.00 C ATOM 421 NH1 ARG A 30 -8.950 -5.351 -5.678 1.00 0.00 N ATOM 422 NH2 ARG A 30 -11.077 -4.931 -6.341 1.00 0.00 N ATOM 0 H ARG A 30 -10.667 -4.084 2.259 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.290 -3.797 0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.471 -4.453 -0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.758 -2.745 -1.011 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.878 -2.515 -2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.076 -3.929 -1.798 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.376 -5.429 -3.054 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.759 -4.354 -3.112 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.037 -2.897 -4.652 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.179 -5.190 -5.030 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.835 -6.002 -6.455 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.963 -4.442 -6.209 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.964 -5.582 -7.118 1.00 0.00 H new ATOM 436 N LEU A 31 -9.583 -1.058 1.522 1.00 0.00 N ATOM 437 CA LEU A 31 -9.149 0.372 1.576 1.00 0.00 C ATOM 438 C LEU A 31 -7.796 0.498 2.298 1.00 0.00 C ATOM 439 O LEU A 31 -7.138 1.521 2.205 1.00 0.00 O ATOM 440 CB LEU A 31 -10.202 1.196 2.327 1.00 0.00 C ATOM 441 CG LEU A 31 -11.527 1.167 1.559 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.667 1.595 2.486 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.453 2.129 0.369 1.00 0.00 C ATOM 0 H LEU A 31 -9.763 -1.485 2.431 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.041 0.744 0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.344 0.794 3.330 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.859 2.224 2.441 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.711 0.155 1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.609 1.574 1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.724 0.911 3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.481 2.606 2.849 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.397 2.107 -0.176 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.266 3.140 0.730 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.643 1.825 -0.295 1.00 0.00 H new ATOM 455 N ARG A 32 -7.369 -0.523 3.012 1.00 0.00 N ATOM 456 CA ARG A 32 -6.057 -0.448 3.728 1.00 0.00 C ATOM 457 C ARG A 32 -4.933 -0.828 2.760 1.00 0.00 C ATOM 458 O ARG A 32 -5.077 -1.732 1.956 1.00 0.00 O ATOM 459 CB ARG A 32 -6.059 -1.416 4.919 1.00 0.00 C ATOM 460 CG ARG A 32 -5.022 -0.961 5.954 1.00 0.00 C ATOM 461 CD ARG A 32 -3.820 -1.912 5.934 1.00 0.00 C ATOM 462 NE ARG A 32 -2.809 -1.454 6.933 1.00 0.00 N ATOM 463 CZ ARG A 32 -1.689 -0.912 6.531 1.00 0.00 C ATOM 464 NH1 ARG A 32 -1.658 0.356 6.210 1.00 0.00 N ATOM 465 NH2 ARG A 32 -0.603 -1.641 6.454 1.00 0.00 N ATOM 0 H ARG A 32 -7.874 -1.402 3.127 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.900 0.567 4.093 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.050 -1.449 5.372 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.830 -2.426 4.580 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.697 0.056 5.734 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.469 -0.945 6.948 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.142 -2.927 6.165 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.378 -1.937 4.938 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.992 -1.564 7.930 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.506 0.919 6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.786 0.781 5.896 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.633 -2.629 6.707 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.272 -1.221 6.141 1.00 0.00 H new ATOM 479 N CYS A 33 -3.818 -0.141 2.830 1.00 0.00 N ATOM 480 CA CYS A 33 -2.680 -0.451 1.911 1.00 0.00 C ATOM 481 C CYS A 33 -1.773 -1.514 2.542 1.00 0.00 C ATOM 482 O CYS A 33 -1.026 -1.240 3.466 1.00 0.00 O ATOM 483 CB CYS A 33 -1.871 0.822 1.645 1.00 0.00 C ATOM 484 SG CYS A 33 -2.511 1.643 0.168 1.00 0.00 S ATOM 0 H CYS A 33 -3.648 0.622 3.485 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.076 -0.832 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.934 1.492 2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.818 0.575 1.510 1.00 0.00 H new ATOM 489 N THR A 34 -1.834 -2.727 2.039 1.00 0.00 N ATOM 490 CA THR A 34 -0.983 -3.824 2.586 1.00 0.00 C ATOM 491 C THR A 34 0.319 -3.906 1.776 1.00 0.00 C ATOM 492 O THR A 34 0.310 -4.231 0.601 1.00 0.00 O ATOM 493 CB THR A 34 -1.742 -5.157 2.489 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.939 -5.078 3.254 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.867 -6.292 3.027 1.00 0.00 C ATOM 0 H THR A 34 -2.443 -3.001 1.268 1.00 0.00 H new ATOM 0 HA THR A 34 -0.747 -3.621 3.631 1.00 0.00 H new ATOM 0 HB THR A 34 -1.988 -5.356 1.446 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.714 -5.132 2.656 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.410 -7.235 2.956 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.049 -6.355 2.439 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.616 -6.095 4.069 1.00 0.00 H new ATOM 503 N CYS A 35 1.436 -3.610 2.398 1.00 0.00 N ATOM 504 CA CYS A 35 2.750 -3.661 1.680 1.00 0.00 C ATOM 505 C CYS A 35 3.486 -4.958 2.045 1.00 0.00 C ATOM 506 O CYS A 35 3.334 -5.478 3.135 1.00 0.00 O ATOM 507 CB CYS A 35 3.611 -2.460 2.088 1.00 0.00 C ATOM 508 SG CYS A 35 2.570 -0.987 2.249 1.00 0.00 S ATOM 0 H CYS A 35 1.494 -3.334 3.378 1.00 0.00 H new ATOM 0 HA CYS A 35 2.571 -3.631 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.115 -2.666 3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.388 -2.288 1.343 1.00 0.00 H new ATOM 513 N TYR A 36 4.286 -5.477 1.145 1.00 0.00 N ATOM 514 CA TYR A 36 5.037 -6.742 1.441 1.00 0.00 C ATOM 515 C TYR A 36 6.546 -6.462 1.473 1.00 0.00 C ATOM 516 O TYR A 36 7.057 -5.664 0.705 1.00 0.00 O ATOM 517 CB TYR A 36 4.732 -7.818 0.382 1.00 0.00 C ATOM 518 CG TYR A 36 4.461 -7.188 -0.968 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.519 -6.927 -1.847 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.147 -6.872 -1.340 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.263 -6.349 -3.096 1.00 0.00 C ATOM 522 CE2 TYR A 36 2.893 -6.295 -2.589 1.00 0.00 C ATOM 523 CZ TYR A 36 3.951 -6.033 -3.467 1.00 0.00 C ATOM 524 OH TYR A 36 3.699 -5.462 -4.699 1.00 0.00 O ATOM 0 H TYR A 36 4.452 -5.082 0.220 1.00 0.00 H new ATOM 0 HA TYR A 36 4.716 -7.111 2.415 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.574 -8.506 0.304 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.868 -8.405 0.693 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.532 -7.171 -1.562 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.331 -7.074 -0.662 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.079 -6.147 -3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.881 -6.052 -2.876 1.00 0.00 H new ATOM 0 HH TYR A 36 2.736 -5.308 -4.797 1.00 0.00 H new ATOM 534 N ARG A 37 7.257 -7.120 2.362 1.00 0.00 N ATOM 535 CA ARG A 37 8.736 -6.912 2.467 1.00 0.00 C ATOM 536 C ARG A 37 9.417 -7.297 1.147 1.00 0.00 C ATOM 537 O ARG A 37 9.023 -8.243 0.487 1.00 0.00 O ATOM 538 CB ARG A 37 9.299 -7.778 3.599 1.00 0.00 C ATOM 539 CG ARG A 37 8.916 -7.172 4.952 1.00 0.00 C ATOM 540 CD ARG A 37 9.077 -8.225 6.053 1.00 0.00 C ATOM 541 NE ARG A 37 7.803 -8.347 6.818 1.00 0.00 N ATOM 542 CZ ARG A 37 7.278 -9.525 7.033 1.00 0.00 C ATOM 543 NH1 ARG A 37 6.663 -10.151 6.064 1.00 0.00 N ATOM 544 NH2 ARG A 37 7.371 -10.074 8.216 1.00 0.00 N ATOM 0 H ARG A 37 6.872 -7.796 3.022 1.00 0.00 H new ATOM 0 HA ARG A 37 8.930 -5.860 2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.910 -8.793 3.521 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.384 -7.845 3.514 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.546 -6.309 5.166 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.886 -6.816 4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.343 -9.187 5.614 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.890 -7.944 6.723 1.00 0.00 H new ATOM 0 HE ARG A 37 7.340 -7.510 7.174 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.593 -9.720 5.142 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.253 -11.070 6.230 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.853 -9.583 8.970 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.962 -10.993 8.385 1.00 0.00 H new ATOM 558 N CYS A 38 10.436 -6.567 0.764 1.00 0.00 N ATOM 559 CA CYS A 38 11.156 -6.875 -0.511 1.00 0.00 C ATOM 560 C CYS A 38 12.318 -7.837 -0.234 1.00 0.00 C ATOM 561 O CYS A 38 13.202 -7.547 0.554 1.00 0.00 O ATOM 562 CB CYS A 38 11.699 -5.583 -1.127 1.00 0.00 C ATOM 563 SG CYS A 38 11.983 -5.839 -2.896 1.00 0.00 S ATOM 0 H CYS A 38 10.801 -5.768 1.282 1.00 0.00 H new ATOM 0 HA CYS A 38 10.459 -7.342 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 38 10.991 -4.768 -0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.628 -5.294 -0.636 1.00 0.00 H new