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+ 160:sc= 0.907 (180deg=0.661) USER MOD Single : A 6 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.82) 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 X(o=0,f=-0.5) USER MOD Single : A 11 HIS : no HE2:sc= -1.68 K(o=-1.7,f=-2.5!) USER MOD Single : A 13 HIS : no HD1:sc= -1.77! C(o=-1.8!,f=-3.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -18:sc= 1.07 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.411 K(o=-0.41,f=-1.1) USER MOD Single : A 34 THR OG1 : rot 118:sc= 0.294 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.529 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.168 4.397 2.506 1.00 0.00 N ATOM 2 CA GLY A 1 -7.135 5.460 2.686 1.00 0.00 C ATOM 3 C GLY A 1 -5.957 5.216 1.732 1.00 0.00 C ATOM 4 O GLY A 1 -5.928 4.244 1.000 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.777 4.359 3.348 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.747 4.614 1.670 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.701 3.477 2.375 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.572 6.440 2.493 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.783 5.465 3.718 1.00 0.00 H new ATOM 10 N PHE A 2 -4.983 6.103 1.745 1.00 0.00 N ATOM 11 CA PHE A 2 -3.784 5.955 0.851 1.00 0.00 C ATOM 12 C PHE A 2 -4.223 5.890 -0.623 1.00 0.00 C ATOM 13 O PHE A 2 -3.589 5.245 -1.440 1.00 0.00 O ATOM 14 CB PHE A 2 -3.016 4.674 1.218 1.00 0.00 C ATOM 15 CG PHE A 2 -2.780 4.620 2.712 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.837 5.470 3.305 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.502 3.718 3.503 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.620 5.418 4.687 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.283 3.666 4.884 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.342 4.516 5.476 1.00 0.00 C ATOM 0 H PHE A 2 -4.969 6.930 2.342 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.134 6.819 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.581 3.798 0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.063 4.648 0.690 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.278 6.165 2.696 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.229 3.062 3.047 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.895 6.075 5.144 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.840 2.970 5.493 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.173 4.476 6.542 1.00 0.00 H new ATOM 30 N GLY A 3 -5.302 6.558 -0.967 1.00 0.00 N ATOM 31 CA GLY A 3 -5.791 6.541 -2.380 1.00 0.00 C ATOM 32 C GLY A 3 -6.188 5.114 -2.775 1.00 0.00 C ATOM 33 O GLY A 3 -5.766 4.607 -3.795 1.00 0.00 O ATOM 0 H GLY A 3 -5.865 7.116 -0.325 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.646 7.209 -2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.013 6.910 -3.048 1.00 0.00 H new ATOM 37 N CYS A 4 -6.998 4.467 -1.971 1.00 0.00 N ATOM 38 CA CYS A 4 -7.432 3.071 -2.288 1.00 0.00 C ATOM 39 C CYS A 4 -8.852 3.090 -2.878 1.00 0.00 C ATOM 40 O CYS A 4 -9.596 4.029 -2.660 1.00 0.00 O ATOM 41 CB CYS A 4 -7.423 2.234 -1.007 1.00 0.00 C ATOM 42 SG CYS A 4 -5.751 1.607 -0.712 1.00 0.00 S ATOM 0 H CYS A 4 -7.378 4.849 -1.105 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.747 2.635 -3.015 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.751 2.839 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.124 1.404 -1.096 1.00 0.00 H new ATOM 47 N PRO A 5 -9.192 2.045 -3.606 1.00 0.00 N ATOM 48 CA PRO A 5 -8.292 0.898 -3.873 1.00 0.00 C ATOM 49 C PRO A 5 -7.317 1.183 -5.038 1.00 0.00 C ATOM 50 O PRO A 5 -6.763 0.261 -5.612 1.00 0.00 O ATOM 51 CB PRO A 5 -9.260 -0.224 -4.259 1.00 0.00 C ATOM 52 CG PRO A 5 -10.556 0.463 -4.755 1.00 0.00 C ATOM 53 CD PRO A 5 -10.531 1.905 -4.215 1.00 0.00 C ATOM 0 HA PRO A 5 -7.660 0.664 -3.016 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.832 -0.854 -5.039 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.466 -0.869 -3.405 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.603 0.459 -5.844 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.437 -0.069 -4.396 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.682 2.631 -5.014 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.320 2.069 -3.481 1.00 0.00 H new ATOM 61 N ASN A 6 -7.106 2.437 -5.392 1.00 0.00 N ATOM 62 CA ASN A 6 -6.172 2.766 -6.517 1.00 0.00 C ATOM 63 C ASN A 6 -4.798 2.135 -6.255 1.00 0.00 C ATOM 64 O ASN A 6 -4.109 2.486 -5.312 1.00 0.00 O ATOM 65 CB ASN A 6 -6.028 4.289 -6.644 1.00 0.00 C ATOM 66 CG ASN A 6 -5.572 4.654 -8.061 1.00 0.00 C ATOM 67 OD1 ASN A 6 -6.103 4.151 -9.031 1.00 0.00 O ATOM 68 ND2 ASN A 6 -4.607 5.518 -8.223 1.00 0.00 N ATOM 0 H ASN A 6 -7.543 3.244 -4.947 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.578 2.366 -7.446 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.980 4.773 -6.423 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.307 4.657 -5.914 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.300 5.770 -9.163 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.160 5.942 -7.410 1.00 0.00 H new ATOM 75 N ASN A 7 -4.406 1.201 -7.089 1.00 0.00 N ATOM 76 CA ASN A 7 -3.085 0.519 -6.914 1.00 0.00 C ATOM 77 C ASN A 7 -1.937 1.520 -7.109 1.00 0.00 C ATOM 78 O ASN A 7 -0.875 1.359 -6.540 1.00 0.00 O ATOM 79 CB ASN A 7 -2.956 -0.613 -7.939 1.00 0.00 C ATOM 80 CG ASN A 7 -3.627 -1.876 -7.390 1.00 0.00 C ATOM 81 OD1 ASN A 7 -2.964 -2.756 -6.880 1.00 0.00 O ATOM 82 ND2 ASN A 7 -4.924 -2.003 -7.470 1.00 0.00 N ATOM 0 H ASN A 7 -4.950 0.880 -7.890 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.029 0.111 -5.905 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.421 -0.321 -8.880 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.905 -0.809 -8.150 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.378 -2.840 -7.104 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.483 -1.265 -7.898 1.00 0.00 H new ATOM 89 N TYR A 8 -2.142 2.549 -7.901 1.00 0.00 N ATOM 90 CA TYR A 8 -1.063 3.558 -8.124 1.00 0.00 C ATOM 91 C TYR A 8 -0.770 4.299 -6.813 1.00 0.00 C ATOM 92 O TYR A 8 0.376 4.508 -6.457 1.00 0.00 O ATOM 93 CB TYR A 8 -1.510 4.562 -9.192 1.00 0.00 C ATOM 94 CG TYR A 8 -0.300 5.233 -9.798 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.213 6.402 -9.223 1.00 0.00 C ATOM 96 CD2 TYR A 8 0.309 4.685 -10.933 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.335 7.023 -9.784 1.00 0.00 C ATOM 98 CE2 TYR A 8 1.432 5.305 -11.493 1.00 0.00 C ATOM 99 CZ TYR A 8 1.945 6.474 -10.919 1.00 0.00 C ATOM 100 OH TYR A 8 3.052 7.086 -11.470 1.00 0.00 O ATOM 0 H TYR A 8 -3.012 2.730 -8.401 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.159 3.050 -8.461 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.082 4.052 -9.968 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.169 5.309 -8.749 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.257 6.824 -8.347 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.088 3.784 -11.377 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.730 7.925 -9.342 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.903 4.881 -12.368 1.00 0.00 H new ATOM 0 HH TYR A 8 3.352 6.576 -12.251 1.00 0.00 H new ATOM 110 N GLN A 9 -1.796 4.687 -6.091 1.00 0.00 N ATOM 111 CA GLN A 9 -1.583 5.407 -4.800 1.00 0.00 C ATOM 112 C GLN A 9 -1.043 4.425 -3.756 1.00 0.00 C ATOM 113 O GLN A 9 -0.165 4.757 -2.982 1.00 0.00 O ATOM 114 CB GLN A 9 -2.910 6.000 -4.314 1.00 0.00 C ATOM 115 CG GLN A 9 -3.390 7.071 -5.300 1.00 0.00 C ATOM 116 CD GLN A 9 -3.059 8.464 -4.757 1.00 0.00 C ATOM 117 OE1 GLN A 9 -1.932 8.737 -4.394 1.00 0.00 O ATOM 118 NE2 GLN A 9 -3.999 9.368 -4.691 1.00 0.00 N ATOM 0 H GLN A 9 -2.772 4.534 -6.343 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.865 6.213 -4.947 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.659 5.214 -4.223 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.783 6.435 -3.323 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.913 6.926 -6.269 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.465 6.978 -5.457 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.946 9.142 -4.995 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.786 10.300 -4.336 1.00 0.00 H new ATOM 127 N CYS A 10 -1.554 3.215 -3.739 1.00 0.00 N ATOM 128 CA CYS A 10 -1.063 2.205 -2.757 1.00 0.00 C ATOM 129 C CYS A 10 0.377 1.815 -3.108 1.00 0.00 C ATOM 130 O CYS A 10 1.208 1.642 -2.236 1.00 0.00 O ATOM 131 CB CYS A 10 -1.955 0.963 -2.803 1.00 0.00 C ATOM 132 SG CYS A 10 -1.942 0.158 -1.183 1.00 0.00 S ATOM 0 H CYS A 10 -2.290 2.887 -4.365 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.093 2.631 -1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.973 1.242 -3.075 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.598 0.273 -3.568 1.00 0.00 H new ATOM 137 N HIS A 11 0.675 1.688 -4.384 1.00 0.00 N ATOM 138 CA HIS A 11 2.057 1.320 -4.811 1.00 0.00 C ATOM 139 C HIS A 11 3.015 2.465 -4.465 1.00 0.00 C ATOM 140 O HIS A 11 4.073 2.243 -3.905 1.00 0.00 O ATOM 141 CB HIS A 11 2.075 1.065 -6.325 1.00 0.00 C ATOM 142 CG HIS A 11 3.433 0.572 -6.749 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.061 -0.503 -6.135 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.293 0.995 -7.732 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.242 -0.689 -6.751 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.434 0.197 -7.732 1.00 0.00 N ATOM 0 H HIS A 11 0.013 1.825 -5.147 1.00 0.00 H new ATOM 0 HA HIS A 11 2.373 0.415 -4.292 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.314 0.330 -6.587 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.829 1.983 -6.859 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.694 -1.052 -5.358 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.112 1.821 -8.403 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.949 -1.461 -6.485 1.00 0.00 H new ATOM 154 N ARG A 12 2.645 3.688 -4.781 1.00 0.00 N ATOM 155 CA ARG A 12 3.525 4.854 -4.457 1.00 0.00 C ATOM 156 C ARG A 12 3.670 4.966 -2.935 1.00 0.00 C ATOM 157 O ARG A 12 4.731 5.284 -2.428 1.00 0.00 O ATOM 158 CB ARG A 12 2.901 6.142 -5.013 1.00 0.00 C ATOM 159 CG ARG A 12 3.944 7.265 -5.009 1.00 0.00 C ATOM 160 CD ARG A 12 3.755 8.139 -3.765 1.00 0.00 C ATOM 161 NE ARG A 12 5.090 8.495 -3.196 1.00 0.00 N ATOM 162 CZ ARG A 12 5.422 9.749 -3.044 1.00 0.00 C ATOM 163 NH1 ARG A 12 5.881 10.431 -4.062 1.00 0.00 N ATOM 164 NH2 ARG A 12 5.295 10.322 -1.876 1.00 0.00 N ATOM 0 H ARG A 12 1.771 3.925 -5.249 1.00 0.00 H new ATOM 0 HA ARG A 12 4.506 4.709 -4.909 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.538 5.973 -6.027 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.040 6.430 -4.410 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.948 6.842 -5.019 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.844 7.871 -5.910 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.206 9.044 -4.024 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.161 7.607 -3.021 1.00 0.00 H new ATOM 0 HE ARG A 12 5.742 7.759 -2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.979 9.983 -4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.141 11.410 -3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.937 9.790 -1.083 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.554 11.301 -1.757 1.00 0.00 H new ATOM 178 N HIS A 13 2.608 4.697 -2.206 1.00 0.00 N ATOM 179 CA HIS A 13 2.666 4.772 -0.715 1.00 0.00 C ATOM 180 C HIS A 13 3.604 3.679 -0.191 1.00 0.00 C ATOM 181 O HIS A 13 4.477 3.936 0.618 1.00 0.00 O ATOM 182 CB HIS A 13 1.258 4.570 -0.139 1.00 0.00 C ATOM 183 CG HIS A 13 1.315 4.577 1.365 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.806 5.657 2.082 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.949 3.642 2.300 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.722 5.347 3.388 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.206 4.130 3.577 1.00 0.00 N ATOM 0 H HIS A 13 1.701 4.428 -2.586 1.00 0.00 H new ATOM 0 HA HIS A 13 3.042 5.748 -0.409 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.595 5.361 -0.490 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.843 3.626 -0.492 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.525 2.674 2.078 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.034 6.003 4.187 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.037 3.660 4.466 1.00 0.00 H new ATOM 195 N CYS A 14 3.434 2.462 -0.654 1.00 0.00 N ATOM 196 CA CYS A 14 4.319 1.347 -0.198 1.00 0.00 C ATOM 197 C CYS A 14 5.762 1.624 -0.639 1.00 0.00 C ATOM 198 O CYS A 14 6.703 1.285 0.054 1.00 0.00 O ATOM 199 CB CYS A 14 3.839 0.030 -0.815 1.00 0.00 C ATOM 200 SG CYS A 14 2.266 -0.451 -0.060 1.00 0.00 S ATOM 0 H CYS A 14 2.718 2.195 -1.330 1.00 0.00 H new ATOM 0 HA CYS A 14 4.281 1.274 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.718 0.143 -1.892 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.584 -0.750 -0.658 1.00 0.00 H new ATOM 205 N LYS A 15 5.937 2.241 -1.789 1.00 0.00 N ATOM 206 CA LYS A 15 7.310 2.550 -2.294 1.00 0.00 C ATOM 207 C LYS A 15 8.020 3.509 -1.329 1.00 0.00 C ATOM 208 O LYS A 15 9.197 3.354 -1.054 1.00 0.00 O ATOM 209 CB LYS A 15 7.214 3.202 -3.679 1.00 0.00 C ATOM 210 CG LYS A 15 7.012 2.119 -4.744 1.00 0.00 C ATOM 211 CD LYS A 15 8.335 1.858 -5.469 1.00 0.00 C ATOM 212 CE LYS A 15 8.218 0.577 -6.300 1.00 0.00 C ATOM 213 NZ LYS A 15 9.576 0.015 -6.554 1.00 0.00 N ATOM 0 H LYS A 15 5.179 2.544 -2.400 1.00 0.00 H new ATOM 0 HA LYS A 15 7.879 1.623 -2.364 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.385 3.909 -3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.121 3.768 -3.889 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.653 1.201 -4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.251 2.434 -5.458 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.581 2.701 -6.114 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.145 1.763 -4.746 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.604 -0.154 -5.774 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.720 0.790 -7.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.492 -0.854 -7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.148 0.711 -7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.036 -0.204 -5.647 1.00 0.00 H new ATOM 227 N SER A 16 7.319 4.495 -0.811 1.00 0.00 N ATOM 228 CA SER A 16 7.957 5.461 0.138 1.00 0.00 C ATOM 229 C SER A 16 8.245 4.774 1.484 1.00 0.00 C ATOM 230 O SER A 16 9.099 5.212 2.235 1.00 0.00 O ATOM 231 CB SER A 16 7.038 6.671 0.352 1.00 0.00 C ATOM 232 OG SER A 16 5.780 6.242 0.862 1.00 0.00 O ATOM 0 H SER A 16 6.333 4.670 -1.006 1.00 0.00 H new ATOM 0 HA SER A 16 8.900 5.802 -0.290 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.501 7.372 1.046 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.896 7.202 -0.590 1.00 0.00 H new ATOM 0 HG SER A 16 5.670 5.282 0.698 1.00 0.00 H new ATOM 238 N ILE A 17 7.546 3.701 1.794 1.00 0.00 N ATOM 239 CA ILE A 17 7.787 2.986 3.088 1.00 0.00 C ATOM 240 C ILE A 17 8.998 2.047 2.934 1.00 0.00 C ATOM 241 O ILE A 17 9.060 1.267 2.001 1.00 0.00 O ATOM 242 CB ILE A 17 6.544 2.170 3.467 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.350 3.112 3.655 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.803 1.417 4.776 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.047 2.329 3.487 1.00 0.00 C ATOM 0 H ILE A 17 6.820 3.293 1.205 1.00 0.00 H new ATOM 0 HA ILE A 17 7.989 3.714 3.874 1.00 0.00 H new ATOM 0 HB ILE A 17 6.326 1.457 2.672 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.387 3.569 4.644 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.395 3.923 2.928 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.919 0.838 5.044 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.652 0.745 4.648 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.023 2.131 5.569 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.199 3.001 3.621 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.010 1.893 2.489 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.002 1.534 4.232 1.00 0.00 H new ATOM 257 N PRO A 18 9.927 2.156 3.860 1.00 0.00 N ATOM 258 CA PRO A 18 11.158 1.336 3.861 1.00 0.00 C ATOM 259 C PRO A 18 10.867 -0.082 4.372 1.00 0.00 C ATOM 260 O PRO A 18 10.061 -0.279 5.266 1.00 0.00 O ATOM 261 CB PRO A 18 12.088 2.086 4.817 1.00 0.00 C ATOM 262 CG PRO A 18 11.180 2.945 5.729 1.00 0.00 C ATOM 263 CD PRO A 18 9.838 3.103 4.992 1.00 0.00 C ATOM 0 HA PRO A 18 11.588 1.211 2.867 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.682 1.388 5.407 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.788 2.713 4.265 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.036 2.464 6.696 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.633 3.918 5.921 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.997 2.866 5.643 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.694 4.126 4.644 1.00 0.00 H new ATOM 271 N GLY A 19 11.521 -1.070 3.807 1.00 0.00 N ATOM 272 CA GLY A 19 11.294 -2.481 4.246 1.00 0.00 C ATOM 273 C GLY A 19 10.297 -3.178 3.305 1.00 0.00 C ATOM 274 O GLY A 19 10.171 -4.389 3.323 1.00 0.00 O ATOM 0 H GLY A 19 12.204 -0.957 3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.239 -3.024 4.252 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.912 -2.495 5.267 1.00 0.00 H new ATOM 278 N ARG A 20 9.589 -2.427 2.487 1.00 0.00 N ATOM 279 CA ARG A 20 8.604 -3.050 1.549 1.00 0.00 C ATOM 280 C ARG A 20 8.960 -2.678 0.105 1.00 0.00 C ATOM 281 O ARG A 20 9.500 -1.620 -0.159 1.00 0.00 O ATOM 282 CB ARG A 20 7.186 -2.554 1.870 1.00 0.00 C ATOM 283 CG ARG A 20 6.942 -2.579 3.385 1.00 0.00 C ATOM 284 CD ARG A 20 6.790 -4.028 3.864 1.00 0.00 C ATOM 285 NE ARG A 20 5.647 -4.123 4.821 1.00 0.00 N ATOM 286 CZ ARG A 20 5.860 -4.046 6.109 1.00 0.00 C ATOM 287 NH1 ARG A 20 6.083 -2.884 6.665 1.00 0.00 N ATOM 288 NH2 ARG A 20 5.852 -5.133 6.839 1.00 0.00 N ATOM 0 H ARG A 20 9.654 -1.411 2.432 1.00 0.00 H new ATOM 0 HA ARG A 20 8.640 -4.133 1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.053 -1.541 1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.451 -3.182 1.366 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.772 -2.100 3.904 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.044 -2.010 3.627 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.620 -4.687 3.013 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.709 -4.361 4.346 1.00 0.00 H new ATOM 0 HE ARG A 20 4.698 -4.248 4.469 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.091 -2.039 6.094 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.249 -2.823 7.669 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.680 -6.039 6.403 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.018 -5.074 7.844 1.00 0.00 H new ATOM 302 N CYS A 21 8.655 -3.546 -0.831 1.00 0.00 N ATOM 303 CA CYS A 21 8.964 -3.262 -2.266 1.00 0.00 C ATOM 304 C CYS A 21 7.704 -2.743 -2.967 1.00 0.00 C ATOM 305 O CYS A 21 7.729 -1.725 -3.636 1.00 0.00 O ATOM 306 CB CYS A 21 9.442 -4.546 -2.954 1.00 0.00 C ATOM 307 SG CYS A 21 11.191 -4.382 -3.391 1.00 0.00 S ATOM 0 H CYS A 21 8.203 -4.444 -0.659 1.00 0.00 H new ATOM 0 HA CYS A 21 9.749 -2.508 -2.325 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.300 -5.400 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.849 -4.734 -3.849 1.00 0.00 H new ATOM 312 N GLY A 22 6.602 -3.438 -2.811 1.00 0.00 N ATOM 313 CA GLY A 22 5.327 -3.000 -3.455 1.00 0.00 C ATOM 314 C GLY A 22 4.154 -3.292 -2.513 1.00 0.00 C ATOM 315 O GLY A 22 4.334 -3.827 -1.430 1.00 0.00 O ATOM 0 H GLY A 22 6.533 -4.295 -2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.369 -1.935 -3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.187 -3.522 -4.401 1.00 0.00 H new ATOM 319 N GLY A 23 2.953 -2.948 -2.912 1.00 0.00 N ATOM 320 CA GLY A 23 1.774 -3.209 -2.031 1.00 0.00 C ATOM 321 C GLY A 23 0.467 -3.117 -2.824 1.00 0.00 C ATOM 322 O GLY A 23 0.462 -2.957 -4.033 1.00 0.00 O ATOM 0 H GLY A 23 2.740 -2.501 -3.804 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.863 -4.198 -1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.759 -2.488 -1.214 1.00 0.00 H new ATOM 326 N TYR A 24 -0.641 -3.224 -2.134 1.00 0.00 N ATOM 327 CA TYR A 24 -1.977 -3.154 -2.800 1.00 0.00 C ATOM 328 C TYR A 24 -3.057 -2.854 -1.749 1.00 0.00 C ATOM 329 O TYR A 24 -2.840 -3.008 -0.558 1.00 0.00 O ATOM 330 CB TYR A 24 -2.279 -4.498 -3.481 1.00 0.00 C ATOM 331 CG TYR A 24 -2.361 -5.594 -2.440 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.196 -6.235 -2.000 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.605 -5.963 -1.912 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.274 -7.244 -1.033 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.683 -6.972 -0.947 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.518 -7.613 -0.507 1.00 0.00 C ATOM 337 OH TYR A 24 -2.595 -8.608 0.447 1.00 0.00 O ATOM 0 H TYR A 24 -0.676 -3.359 -1.124 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.971 -2.362 -3.549 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.218 -4.435 -4.030 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.500 -4.731 -4.207 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.237 -5.951 -2.407 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.504 -5.468 -2.250 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.375 -7.737 -0.693 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.642 -7.257 -0.541 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.531 -8.740 0.707 1.00 0.00 H new ATOM 347 N CYS A 25 -4.220 -2.436 -2.181 1.00 0.00 N ATOM 348 CA CYS A 25 -5.320 -2.131 -1.216 1.00 0.00 C ATOM 349 C CYS A 25 -6.055 -3.427 -0.852 1.00 0.00 C ATOM 350 O CYS A 25 -6.553 -4.131 -1.714 1.00 0.00 O ATOM 351 CB CYS A 25 -6.296 -1.139 -1.850 1.00 0.00 C ATOM 352 SG CYS A 25 -5.408 0.379 -2.276 1.00 0.00 S ATOM 0 H CYS A 25 -4.456 -2.292 -3.163 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.901 -1.691 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.747 -1.574 -2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.109 -0.917 -1.158 1.00 0.00 H new ATOM 357 N GLY A 26 -6.116 -3.750 0.418 1.00 0.00 N ATOM 358 CA GLY A 26 -6.806 -5.004 0.849 1.00 0.00 C ATOM 359 C GLY A 26 -6.754 -5.129 2.374 1.00 0.00 C ATOM 360 O GLY A 26 -5.732 -4.883 2.989 1.00 0.00 O ATOM 0 H GLY A 26 -5.716 -3.196 1.176 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.842 -4.994 0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.329 -5.869 0.388 1.00 0.00 H new ATOM 364 N GLY A 27 -7.851 -5.515 2.983 1.00 0.00 N ATOM 365 CA GLY A 27 -7.886 -5.665 4.470 1.00 0.00 C ATOM 366 C GLY A 27 -9.140 -4.985 5.020 1.00 0.00 C ATOM 367 O GLY A 27 -10.130 -5.632 5.307 1.00 0.00 O ATOM 0 H GLY A 27 -8.727 -5.733 2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.884 -6.721 4.740 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.994 -5.221 4.912 1.00 0.00 H new ATOM 371 N TRP A 28 -9.096 -3.684 5.165 1.00 0.00 N ATOM 372 CA TRP A 28 -10.276 -2.936 5.695 1.00 0.00 C ATOM 373 C TRP A 28 -11.123 -2.438 4.519 1.00 0.00 C ATOM 374 O TRP A 28 -10.906 -1.356 3.997 1.00 0.00 O ATOM 375 CB TRP A 28 -9.789 -1.748 6.535 1.00 0.00 C ATOM 376 CG TRP A 28 -10.947 -1.109 7.241 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.511 -1.566 8.382 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.687 0.093 6.874 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.542 -0.720 8.742 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.690 0.318 7.844 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.584 1.003 5.806 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.561 1.406 7.760 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.458 2.098 5.718 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.444 2.300 6.693 1.00 0.00 C ATOM 0 H TRP A 28 -8.288 -3.105 4.937 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.882 -3.590 6.323 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.050 -2.085 7.262 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.295 -1.017 5.894 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.205 -2.449 8.924 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -13.123 -0.847 9.571 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.828 0.858 5.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.319 1.555 8.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.370 2.790 4.893 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -14.112 3.145 6.620 1.00 0.00 H new ATOM 395 N HIS A 29 -12.086 -3.230 4.099 1.00 0.00 N ATOM 396 CA HIS A 29 -12.968 -2.834 2.955 1.00 0.00 C ATOM 397 C HIS A 29 -12.108 -2.547 1.713 1.00 0.00 C ATOM 398 O HIS A 29 -12.453 -1.724 0.884 1.00 0.00 O ATOM 399 CB HIS A 29 -13.765 -1.579 3.340 1.00 0.00 C ATOM 400 CG HIS A 29 -14.458 -1.806 4.657 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.687 -0.780 5.557 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.958 -2.941 5.247 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.297 -1.312 6.633 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.488 -2.626 6.494 1.00 0.00 N ATOM 0 H HIS A 29 -12.298 -4.141 4.505 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.659 -3.646 2.728 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.098 -0.720 3.412 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.498 -1.350 2.567 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.439 0.201 5.429 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.942 -3.928 4.809 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.595 -0.745 7.502 1.00 0.00 H new ATOM 412 N ARG A 30 -10.983 -3.222 1.593 1.00 0.00 N ATOM 413 CA ARG A 30 -10.069 -3.003 0.428 1.00 0.00 C ATOM 414 C ARG A 30 -9.634 -1.525 0.382 1.00 0.00 C ATOM 415 O ARG A 30 -9.332 -0.986 -0.670 1.00 0.00 O ATOM 416 CB ARG A 30 -10.786 -3.390 -0.871 1.00 0.00 C ATOM 417 CG ARG A 30 -9.757 -3.537 -1.998 1.00 0.00 C ATOM 418 CD ARG A 30 -10.231 -4.594 -2.998 1.00 0.00 C ATOM 419 NE ARG A 30 -10.049 -5.960 -2.417 1.00 0.00 N ATOM 420 CZ ARG A 30 -8.857 -6.384 -2.082 1.00 0.00 C ATOM 421 NH1 ARG A 30 -7.894 -6.404 -2.968 1.00 0.00 N ATOM 422 NH2 ARG A 30 -8.631 -6.787 -0.858 1.00 0.00 N ATOM 0 H ARG A 30 -10.660 -3.921 2.262 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.182 -3.627 0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.328 -4.326 -0.735 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.522 -2.630 -1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.619 -2.581 -2.503 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.790 -3.822 -1.585 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.280 -4.430 -3.244 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.668 -4.506 -3.927 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.859 -6.565 -2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.072 -6.089 -3.922 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.966 -6.735 -2.705 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.383 -6.770 -0.169 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.703 -7.118 -0.593 1.00 0.00 H new ATOM 436 N LEU A 31 -9.599 -0.872 1.523 1.00 0.00 N ATOM 437 CA LEU A 31 -9.188 0.564 1.571 1.00 0.00 C ATOM 438 C LEU A 31 -7.835 0.704 2.291 1.00 0.00 C ATOM 439 O LEU A 31 -7.161 1.710 2.156 1.00 0.00 O ATOM 440 CB LEU A 31 -10.251 1.372 2.321 1.00 0.00 C ATOM 441 CG LEU A 31 -11.545 1.406 1.502 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.717 1.791 2.407 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.413 2.437 0.377 1.00 0.00 C ATOM 0 H LEU A 31 -9.840 -1.279 2.427 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.089 0.941 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.439 0.926 3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.894 2.387 2.497 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.725 0.420 1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.636 1.814 1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.815 1.057 3.207 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.536 2.776 2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.334 2.460 -0.205 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.230 3.422 0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.581 2.163 -0.272 1.00 0.00 H new ATOM 455 N ARG A 32 -7.431 -0.295 3.049 1.00 0.00 N ATOM 456 CA ARG A 32 -6.122 -0.220 3.770 1.00 0.00 C ATOM 457 C ARG A 32 -4.991 -0.614 2.810 1.00 0.00 C ATOM 458 O ARG A 32 -5.146 -1.502 1.990 1.00 0.00 O ATOM 459 CB ARG A 32 -6.141 -1.182 4.963 1.00 0.00 C ATOM 460 CG ARG A 32 -5.167 -0.691 6.039 1.00 0.00 C ATOM 461 CD ARG A 32 -5.502 -1.361 7.374 1.00 0.00 C ATOM 462 NE ARG A 32 -4.738 -0.701 8.473 1.00 0.00 N ATOM 463 CZ ARG A 32 -4.588 -1.308 9.621 1.00 0.00 C ATOM 464 NH1 ARG A 32 -3.598 -2.145 9.790 1.00 0.00 N ATOM 465 NH2 ARG A 32 -5.429 -1.079 10.595 1.00 0.00 N ATOM 0 H ARG A 32 -7.955 -1.158 3.197 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.958 0.797 4.128 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.149 -1.247 5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.864 -2.185 4.638 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.142 -0.923 5.750 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.233 0.393 6.137 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.572 -1.291 7.569 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.255 -2.422 7.332 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.333 0.224 8.328 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.945 -2.323 9.027 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.479 -2.620 10.685 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.202 -0.427 10.459 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.313 -1.552 11.491 1.00 0.00 H new ATOM 479 N CYS A 33 -3.859 0.043 2.906 1.00 0.00 N ATOM 480 CA CYS A 33 -2.715 -0.283 2.001 1.00 0.00 C ATOM 481 C CYS A 33 -1.821 -1.346 2.650 1.00 0.00 C ATOM 482 O CYS A 33 -1.222 -1.121 3.689 1.00 0.00 O ATOM 483 CB CYS A 33 -1.896 0.981 1.727 1.00 0.00 C ATOM 484 SG CYS A 33 -2.358 1.652 0.112 1.00 0.00 S ATOM 0 H CYS A 33 -3.680 0.792 3.574 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.106 -0.671 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.076 1.721 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.831 0.750 1.747 1.00 0.00 H new ATOM 489 N THR A 34 -1.730 -2.504 2.037 1.00 0.00 N ATOM 490 CA THR A 34 -0.882 -3.599 2.592 1.00 0.00 C ATOM 491 C THR A 34 0.360 -3.773 1.705 1.00 0.00 C ATOM 492 O THR A 34 0.264 -4.166 0.554 1.00 0.00 O ATOM 493 CB THR A 34 -1.696 -4.901 2.623 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.784 -4.757 3.530 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.806 -6.061 3.076 1.00 0.00 C ATOM 0 H THR A 34 -2.213 -2.735 1.169 1.00 0.00 H new ATOM 0 HA THR A 34 -0.566 -3.351 3.605 1.00 0.00 H new ATOM 0 HB THR A 34 -2.076 -5.110 1.623 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.630 -4.848 3.043 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.390 -6.981 3.096 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.026 -6.174 2.381 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.420 -5.855 4.074 1.00 0.00 H new ATOM 503 N CYS A 35 1.524 -3.476 2.234 1.00 0.00 N ATOM 504 CA CYS A 35 2.781 -3.610 1.432 1.00 0.00 C ATOM 505 C CYS A 35 3.493 -4.919 1.794 1.00 0.00 C ATOM 506 O CYS A 35 3.630 -5.260 2.958 1.00 0.00 O ATOM 507 CB CYS A 35 3.711 -2.426 1.722 1.00 0.00 C ATOM 508 SG CYS A 35 2.743 -0.901 1.851 1.00 0.00 S ATOM 0 H CYS A 35 1.657 -3.146 3.190 1.00 0.00 H new ATOM 0 HA CYS A 35 2.526 -3.619 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.258 -2.600 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.452 -2.331 0.928 1.00 0.00 H new ATOM 513 N TYR A 36 3.959 -5.646 0.804 1.00 0.00 N ATOM 514 CA TYR A 36 4.676 -6.931 1.088 1.00 0.00 C ATOM 515 C TYR A 36 6.177 -6.661 1.251 1.00 0.00 C ATOM 516 O TYR A 36 6.734 -5.775 0.623 1.00 0.00 O ATOM 517 CB TYR A 36 4.442 -7.963 -0.036 1.00 0.00 C ATOM 518 CG TYR A 36 4.413 -7.304 -1.400 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.608 -7.024 -2.072 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.185 -6.988 -1.999 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.577 -6.430 -3.339 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.154 -6.392 -3.264 1.00 0.00 C ATOM 523 CZ TYR A 36 4.350 -6.113 -3.935 1.00 0.00 C ATOM 524 OH TYR A 36 4.321 -5.527 -5.185 1.00 0.00 O ATOM 0 H TYR A 36 3.874 -5.406 -0.184 1.00 0.00 H new ATOM 0 HA TYR A 36 4.278 -7.347 2.014 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.231 -8.715 -0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.500 -8.484 0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.555 -7.266 -1.613 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.262 -7.205 -1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.500 -6.216 -3.857 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.207 -6.147 -3.723 1.00 0.00 H new ATOM 0 HH TYR A 36 3.391 -5.374 -5.453 1.00 0.00 H new ATOM 534 N ARG A 37 6.830 -7.418 2.104 1.00 0.00 N ATOM 535 CA ARG A 37 8.295 -7.222 2.341 1.00 0.00 C ATOM 536 C ARG A 37 9.095 -7.606 1.091 1.00 0.00 C ATOM 537 O ARG A 37 8.746 -8.527 0.374 1.00 0.00 O ATOM 538 CB ARG A 37 8.741 -8.094 3.518 1.00 0.00 C ATOM 539 CG ARG A 37 8.146 -7.544 4.818 1.00 0.00 C ATOM 540 CD ARG A 37 8.075 -8.660 5.864 1.00 0.00 C ATOM 541 NE ARG A 37 9.327 -8.661 6.677 1.00 0.00 N ATOM 542 CZ ARG A 37 10.401 -9.249 6.221 1.00 0.00 C ATOM 543 NH1 ARG A 37 10.546 -10.540 6.362 1.00 0.00 N ATOM 544 NH2 ARG A 37 11.326 -8.545 5.625 1.00 0.00 N ATOM 0 H ARG A 37 6.406 -8.168 2.649 1.00 0.00 H new ATOM 0 HA ARG A 37 8.478 -6.172 2.568 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.417 -9.123 3.365 1.00 0.00 H new ATOM 0 HB3 ARG A 37 9.829 -8.108 3.581 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.757 -6.722 5.190 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.150 -7.142 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.209 -8.513 6.510 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.946 -9.625 5.374 1.00 0.00 H new ATOM 0 HE ARG A 37 9.344 -8.203 7.588 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.821 -11.087 6.827 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.384 -11.001 6.007 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.209 -7.538 5.516 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.165 -9.003 5.269 1.00 0.00 H new ATOM 558 N CYS A 38 10.171 -6.899 0.832 1.00 0.00 N ATOM 559 CA CYS A 38 11.015 -7.201 -0.366 1.00 0.00 C ATOM 560 C CYS A 38 12.074 -8.251 -0.004 1.00 0.00 C ATOM 561 O CYS A 38 12.850 -8.070 0.916 1.00 0.00 O ATOM 562 CB CYS A 38 11.708 -5.920 -0.839 1.00 0.00 C ATOM 563 SG CYS A 38 12.052 -6.037 -2.612 1.00 0.00 S ATOM 0 H CYS A 38 10.501 -6.121 1.404 1.00 0.00 H new ATOM 0 HA CYS A 38 10.381 -7.589 -1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.075 -5.056 -0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.636 -5.771 -0.287 1.00 0.00 H new ATOM 568 N GLY A 39 12.104 -9.343 -0.730 1.00 0.00 N ATOM 569 CA GLY A 39 13.105 -10.418 -0.448 1.00 0.00 C ATOM 570 C GLY A 39 14.376 -10.160 -1.262 1.00 0.00 C ATOM 571 O GLY A 39 14.500 -10.738 -2.329 1.00 0.00 O ATOM 572 OXT GLY A 39 15.203 -9.388 -0.805 1.00 0.00 O ATOM 0 H GLY A 39 11.475 -9.536 -1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.340 -10.440 0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.689 -11.393 -0.703 1.00 0.00 H new TER 576 GLY A 39