USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 332 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 Set 1.1: A 32 ASN : amide:sc= -2.42 K(o=-3.6,f=-12!) USER MOD Set 1.2: A 33 ASN : amide:sc= -1.2 K(o=-3.6,f=-2.3) USER MOD Set 2.1: A 17 TYR OH : rot -56:sc= 1.82 USER MOD Set 2.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.285 USER MOD Single : A 6 ASN : amide:sc= -2.37 K(o=-2.4,f=-6.1) USER MOD Single : A 12 LYS NZ :NH3+ -140:sc= -0.224 (180deg=-1.21) USER MOD Single : A 15 ASN : amide:sc= -0.827 K(o=-0.83,f=-0.13) USER MOD Single : A 16 TYR OH : rot 130:sc= -0.504 USER MOD Single : A 18 SER OG : rot 180:sc= 0.164 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 130:sc= 0.076 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.455 K(o=-0.45,f=-2.6!) USER MOD Single : A 44 ASN : amide:sc= -0.0971 K(o=-0.097,f=-1.9!) USER MOD Single : A 48 SER OG : rot 102:sc= 0.056 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 1.738 -1.053 0.229 1.00 0.00 N ATOM 2 CA ASN A 1 2.268 -1.303 -1.106 1.00 0.00 C ATOM 3 C ASN A 1 1.600 -2.521 -1.738 1.00 0.00 C ATOM 4 O ASN A 1 1.652 -3.623 -1.192 1.00 0.00 O ATOM 5 CB ASN A 1 3.783 -1.514 -1.045 1.00 0.00 C ATOM 6 CG ASN A 1 4.406 -1.626 -2.423 1.00 0.00 C ATOM 7 OD1 ASN A 1 3.822 -1.196 -3.418 1.00 0.00 O ATOM 8 ND2 ASN A 1 5.599 -2.206 -2.487 1.00 0.00 N ATOM 0 H1 ASN A 1 2.207 -0.220 0.638 1.00 0.00 H new ATOM 0 H2 ASN A 1 0.714 -0.879 0.169 1.00 0.00 H new ATOM 0 H3 ASN A 1 1.914 -1.881 0.833 1.00 0.00 H new ATOM 0 HA ASN A 1 2.053 -0.431 -1.724 1.00 0.00 H new ATOM 0 HB2 ASN A 1 4.242 -0.684 -0.508 1.00 0.00 H new ATOM 0 HB3 ASN A 1 3.999 -2.419 -0.477 1.00 0.00 H new ATOM 0 HD21 ASN A 1 6.068 -2.310 -3.387 1.00 0.00 H new ATOM 0 HD22 ASN A 1 6.046 -2.548 -1.636 1.00 0.00 H new ATOM 15 N ARG A 2 0.972 -2.313 -2.890 1.00 0.00 N ATOM 16 CA ARG A 2 0.292 -3.392 -3.596 1.00 0.00 C ATOM 17 C ARG A 2 0.957 -3.665 -4.942 1.00 0.00 C ATOM 18 O ARG A 2 0.430 -3.297 -5.993 1.00 0.00 O ATOM 19 CB ARG A 2 -1.183 -3.045 -3.805 1.00 0.00 C ATOM 20 CG ARG A 2 -1.410 -1.624 -4.294 1.00 0.00 C ATOM 21 CD ARG A 2 -1.605 -0.660 -3.134 1.00 0.00 C ATOM 22 NE ARG A 2 -2.467 0.462 -3.494 1.00 0.00 N ATOM 23 CZ ARG A 2 -3.792 0.387 -3.537 1.00 0.00 C ATOM 24 NH1 ARG A 2 -4.405 -0.752 -3.245 1.00 0.00 N ATOM 25 NH2 ARG A 2 -4.508 1.452 -3.874 1.00 0.00 N ATOM 0 H ARG A 2 0.920 -1.407 -3.355 1.00 0.00 H new ATOM 0 HA ARG A 2 0.363 -4.292 -2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.613 -3.741 -4.525 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.718 -3.187 -2.866 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.559 -1.304 -4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.286 -1.597 -4.942 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.039 -1.194 -2.288 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.635 -0.283 -2.809 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.027 1.353 -3.725 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.859 -1.574 -2.986 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.423 -0.807 -3.279 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.041 2.330 -4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.526 1.393 -3.907 1.00 0.00 H new ATOM 39 N LEU A 3 2.117 -4.311 -4.903 1.00 0.00 N ATOM 40 CA LEU A 3 2.855 -4.633 -6.119 1.00 0.00 C ATOM 41 C LEU A 3 2.136 -5.711 -6.923 1.00 0.00 C ATOM 42 O LEU A 3 1.626 -6.682 -6.363 1.00 0.00 O ATOM 43 CB LEU A 3 4.271 -5.098 -5.773 1.00 0.00 C ATOM 44 CG LEU A 3 5.360 -4.748 -6.788 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.738 -5.038 -6.213 1.00 0.00 C ATOM 46 CD2 LEU A 3 5.148 -5.516 -8.084 1.00 0.00 C ATOM 0 H LEU A 3 2.567 -4.622 -4.042 1.00 0.00 H new ATOM 0 HA LEU A 3 2.914 -3.731 -6.727 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.548 -4.668 -4.810 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.255 -6.180 -5.646 1.00 0.00 H new ATOM 0 HG LEU A 3 5.297 -3.682 -7.007 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.500 -4.783 -6.949 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.889 -4.443 -5.313 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.813 -6.097 -5.965 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.932 -5.254 -8.794 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.183 -6.587 -7.882 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.176 -5.258 -8.505 1.00 0.00 H new ATOM 58 N CYS A 4 2.102 -5.536 -8.240 1.00 0.00 N ATOM 59 CA CYS A 4 1.447 -6.494 -9.123 1.00 0.00 C ATOM 60 C CYS A 4 2.466 -7.190 -10.021 1.00 0.00 C ATOM 61 O CYS A 4 2.981 -6.598 -10.970 1.00 0.00 O ATOM 62 CB CYS A 4 0.391 -5.792 -9.979 1.00 0.00 C ATOM 63 SG CYS A 4 -1.030 -6.844 -10.417 1.00 0.00 S ATOM 0 H CYS A 4 2.521 -4.739 -8.719 1.00 0.00 H new ATOM 0 HA CYS A 4 0.960 -7.247 -8.504 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.029 -4.915 -9.443 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.861 -5.434 -10.895 1.00 0.00 H new ATOM 68 N THR A 5 2.752 -8.452 -9.715 1.00 0.00 N ATOM 69 CA THR A 5 3.708 -9.229 -10.493 1.00 0.00 C ATOM 70 C THR A 5 3.737 -10.683 -10.035 1.00 0.00 C ATOM 71 O THR A 5 3.211 -11.021 -8.976 1.00 0.00 O ATOM 72 CB THR A 5 5.128 -8.641 -10.387 1.00 0.00 C ATOM 73 OG1 THR A 5 6.032 -9.392 -11.205 1.00 0.00 O ATOM 74 CG2 THR A 5 5.612 -8.653 -8.944 1.00 0.00 C ATOM 0 H THR A 5 2.335 -8.957 -8.933 1.00 0.00 H new ATOM 0 HA THR A 5 3.381 -9.185 -11.532 1.00 0.00 H new ATOM 0 HB THR A 5 5.097 -7.608 -10.735 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.932 -9.011 -11.133 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.617 -8.233 -8.894 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.938 -8.056 -8.329 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.628 -9.678 -8.574 1.00 0.00 H new ATOM 82 N ASN A 6 4.357 -11.540 -10.841 1.00 0.00 N ATOM 83 CA ASN A 6 4.454 -12.959 -10.518 1.00 0.00 C ATOM 84 C ASN A 6 5.912 -13.402 -10.449 1.00 0.00 C ATOM 85 O ASN A 6 6.769 -12.870 -11.155 1.00 0.00 O ATOM 86 CB ASN A 6 3.705 -13.793 -11.559 1.00 0.00 C ATOM 87 CG ASN A 6 3.664 -15.265 -11.200 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.762 -15.633 -10.029 1.00 0.00 O ATOM 89 ND2 ASN A 6 3.520 -16.117 -12.209 1.00 0.00 N ATOM 0 H ASN A 6 4.799 -11.276 -11.722 1.00 0.00 H new ATOM 0 HA ASN A 6 3.998 -13.116 -9.540 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.686 -13.417 -11.657 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.184 -13.672 -12.531 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.487 -17.120 -12.028 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.443 -15.768 -13.164 1.00 0.00 H new ATOM 96 N CYS A 7 6.188 -14.380 -9.592 1.00 0.00 N ATOM 97 CA CYS A 7 7.541 -14.896 -9.430 1.00 0.00 C ATOM 98 C CYS A 7 8.099 -15.389 -10.762 1.00 0.00 C ATOM 99 O CYS A 7 9.284 -15.222 -11.051 1.00 0.00 O ATOM 100 CB CYS A 7 7.557 -16.033 -8.406 1.00 0.00 C ATOM 101 SG CYS A 7 9.146 -16.916 -8.299 1.00 0.00 S ATOM 0 H CYS A 7 5.491 -14.831 -8.999 1.00 0.00 H new ATOM 0 HA CYS A 7 8.172 -14.083 -9.070 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.313 -15.627 -7.424 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.773 -16.747 -8.660 1.00 0.00 H new ATOM 106 N CYS A 8 7.237 -15.998 -11.569 1.00 0.00 N ATOM 107 CA CYS A 8 7.642 -16.516 -12.870 1.00 0.00 C ATOM 108 C CYS A 8 7.907 -15.377 -13.851 1.00 0.00 C ATOM 109 O CYS A 8 8.921 -15.369 -14.548 1.00 0.00 O ATOM 110 CB CYS A 8 6.563 -17.445 -13.431 1.00 0.00 C ATOM 111 SG CYS A 8 7.078 -18.375 -14.910 1.00 0.00 S ATOM 0 H CYS A 8 6.253 -16.145 -11.345 1.00 0.00 H new ATOM 0 HA CYS A 8 8.565 -17.080 -12.737 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.268 -18.152 -12.655 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.681 -16.853 -13.676 1.00 0.00 H new ATOM 116 N ALA A 9 6.989 -14.417 -13.897 1.00 0.00 N ATOM 117 CA ALA A 9 7.125 -13.273 -14.789 1.00 0.00 C ATOM 118 C ALA A 9 7.754 -12.086 -14.067 1.00 0.00 C ATOM 119 O ALA A 9 7.449 -10.932 -14.367 1.00 0.00 O ATOM 120 CB ALA A 9 5.770 -12.887 -15.362 1.00 0.00 C ATOM 0 H ALA A 9 6.143 -14.409 -13.327 1.00 0.00 H new ATOM 0 HA ALA A 9 7.785 -13.558 -15.608 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.886 -12.031 -16.027 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.359 -13.727 -15.921 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.092 -12.626 -14.549 1.00 0.00 H new ATOM 126 N GLY A 10 8.633 -12.377 -13.113 1.00 0.00 N ATOM 127 CA GLY A 10 9.291 -11.323 -12.363 1.00 0.00 C ATOM 128 C GLY A 10 10.574 -10.856 -13.021 1.00 0.00 C ATOM 129 O GLY A 10 10.585 -10.518 -14.205 1.00 0.00 O ATOM 0 H GLY A 10 8.901 -13.324 -12.846 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.611 -10.477 -12.259 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.512 -11.681 -11.357 1.00 0.00 H new ATOM 133 N ARG A 11 11.658 -10.837 -12.253 1.00 0.00 N ATOM 134 CA ARG A 11 12.952 -10.405 -12.768 1.00 0.00 C ATOM 135 C ARG A 11 14.063 -11.341 -12.300 1.00 0.00 C ATOM 136 O ARG A 11 14.271 -11.524 -11.100 1.00 0.00 O ATOM 137 CB ARG A 11 13.252 -8.974 -12.319 1.00 0.00 C ATOM 138 CG ARG A 11 12.139 -7.990 -12.636 1.00 0.00 C ATOM 139 CD ARG A 11 12.652 -6.812 -13.449 1.00 0.00 C ATOM 140 NE ARG A 11 13.764 -6.134 -12.790 1.00 0.00 N ATOM 141 CZ ARG A 11 14.249 -4.962 -13.184 1.00 0.00 C ATOM 142 NH1 ARG A 11 13.721 -4.340 -14.230 1.00 0.00 N ATOM 143 NH2 ARG A 11 15.264 -4.409 -12.532 1.00 0.00 N ATOM 0 H ARG A 11 11.666 -11.116 -11.272 1.00 0.00 H new ATOM 0 HA ARG A 11 12.910 -10.435 -13.857 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.434 -8.970 -11.244 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.171 -8.637 -12.799 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.349 -8.498 -13.189 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.697 -7.628 -11.708 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.971 -7.161 -14.431 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.840 -6.103 -13.611 1.00 0.00 H new ATOM 0 HE ARG A 11 14.192 -6.585 -11.982 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.941 -4.762 -14.734 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.095 -3.440 -14.531 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.673 -4.884 -11.727 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.635 -3.509 -12.836 1.00 0.00 H new ATOM 157 N LYS A 12 14.774 -11.931 -13.254 1.00 0.00 N ATOM 158 CA LYS A 12 15.864 -12.847 -12.942 1.00 0.00 C ATOM 159 C LYS A 12 16.840 -12.214 -11.954 1.00 0.00 C ATOM 160 O LYS A 12 17.534 -11.253 -12.283 1.00 0.00 O ATOM 161 CB LYS A 12 16.604 -13.248 -14.220 1.00 0.00 C ATOM 162 CG LYS A 12 17.665 -14.312 -14.001 1.00 0.00 C ATOM 163 CD LYS A 12 18.916 -14.028 -14.814 1.00 0.00 C ATOM 164 CE LYS A 12 19.764 -12.940 -14.170 1.00 0.00 C ATOM 165 NZ LYS A 12 19.529 -11.610 -14.798 1.00 0.00 N ATOM 0 H LYS A 12 14.615 -11.791 -14.252 1.00 0.00 H new ATOM 0 HA LYS A 12 15.436 -13.738 -12.483 1.00 0.00 H new ATOM 0 HB2 LYS A 12 15.881 -13.613 -14.949 1.00 0.00 H new ATOM 0 HB3 LYS A 12 17.072 -12.363 -14.651 1.00 0.00 H new ATOM 0 HG2 LYS A 12 17.921 -14.359 -12.943 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.265 -15.288 -14.276 1.00 0.00 H new ATOM 0 HD2 LYS A 12 19.504 -14.941 -14.910 1.00 0.00 H new ATOM 0 HD3 LYS A 12 18.635 -13.723 -15.822 1.00 0.00 H new ATOM 0 HE2 LYS A 12 19.536 -12.884 -13.105 1.00 0.00 H new ATOM 0 HE3 LYS A 12 20.818 -13.202 -14.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 20.433 -11.105 -14.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 19.108 -11.740 -15.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 18.881 -11.055 -14.203 1.00 0.00 H new ATOM 179 N GLY A 13 16.888 -12.761 -10.743 1.00 0.00 N ATOM 180 CA GLY A 13 17.783 -12.238 -9.728 1.00 0.00 C ATOM 181 C GLY A 13 17.041 -11.543 -8.604 1.00 0.00 C ATOM 182 O GLY A 13 17.542 -10.581 -8.021 1.00 0.00 O ATOM 0 H GLY A 13 16.323 -13.557 -10.447 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.378 -13.054 -9.317 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.479 -11.537 -10.188 1.00 0.00 H new ATOM 186 N CYS A 14 15.842 -12.029 -8.298 1.00 0.00 N ATOM 187 CA CYS A 14 15.028 -11.448 -7.238 1.00 0.00 C ATOM 188 C CYS A 14 14.213 -12.523 -6.526 1.00 0.00 C ATOM 189 O CYS A 14 14.333 -13.710 -6.829 1.00 0.00 O ATOM 190 CB CYS A 14 14.094 -10.380 -7.811 1.00 0.00 C ATOM 191 SG CYS A 14 14.915 -8.800 -8.192 1.00 0.00 S ATOM 0 H CYS A 14 15.413 -12.825 -8.770 1.00 0.00 H new ATOM 0 HA CYS A 14 15.697 -10.985 -6.513 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.633 -10.766 -8.720 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.289 -10.196 -7.099 1.00 0.00 H new ATOM 196 N ASN A 15 13.385 -12.099 -5.577 1.00 0.00 N ATOM 197 CA ASN A 15 12.550 -13.026 -4.821 1.00 0.00 C ATOM 198 C ASN A 15 11.136 -12.476 -4.659 1.00 0.00 C ATOM 199 O ASN A 15 10.941 -11.268 -4.516 1.00 0.00 O ATOM 200 CB ASN A 15 13.166 -13.295 -3.447 1.00 0.00 C ATOM 201 CG ASN A 15 12.247 -14.100 -2.549 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.985 -13.719 -1.407 1.00 0.00 O ATOM 203 ND2 ASN A 15 11.751 -15.220 -3.061 1.00 0.00 N ATOM 0 H ASN A 15 13.274 -11.120 -5.313 1.00 0.00 H new ATOM 0 HA ASN A 15 12.495 -13.962 -5.376 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.107 -13.830 -3.572 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.401 -12.346 -2.965 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.126 -15.803 -2.504 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.995 -15.498 -4.012 1.00 0.00 H new ATOM 210 N TYR A 16 10.154 -13.369 -4.680 1.00 0.00 N ATOM 211 CA TYR A 16 8.758 -12.974 -4.537 1.00 0.00 C ATOM 212 C TYR A 16 8.056 -13.823 -3.482 1.00 0.00 C ATOM 213 O TYR A 16 8.129 -15.052 -3.509 1.00 0.00 O ATOM 214 CB TYR A 16 8.030 -13.101 -5.877 1.00 0.00 C ATOM 215 CG TYR A 16 8.625 -12.245 -6.973 1.00 0.00 C ATOM 216 CD1 TYR A 16 8.034 -11.042 -7.340 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.776 -12.640 -7.642 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.573 -10.258 -8.341 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.324 -11.862 -8.643 1.00 0.00 C ATOM 220 CZ TYR A 16 9.718 -10.672 -8.989 1.00 0.00 C ATOM 221 OH TYR A 16 10.259 -9.894 -9.987 1.00 0.00 O ATOM 0 H TYR A 16 10.299 -14.372 -4.795 1.00 0.00 H new ATOM 0 HA TYR A 16 8.733 -11.933 -4.215 1.00 0.00 H new ATOM 0 HB2 TYR A 16 8.047 -14.144 -6.193 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.984 -12.826 -5.740 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.138 -10.715 -6.834 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.251 -13.572 -7.375 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.101 -9.326 -8.615 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.221 -12.183 -9.152 1.00 0.00 H new ATOM 0 HH TYR A 16 11.216 -9.766 -9.819 1.00 0.00 H new ATOM 231 N TYR A 17 7.377 -13.159 -2.554 1.00 0.00 N ATOM 232 CA TYR A 17 6.663 -13.851 -1.488 1.00 0.00 C ATOM 233 C TYR A 17 5.175 -13.514 -1.520 1.00 0.00 C ATOM 234 O TYR A 17 4.772 -12.484 -2.059 1.00 0.00 O ATOM 235 CB TYR A 17 7.252 -13.479 -0.126 1.00 0.00 C ATOM 236 CG TYR A 17 6.591 -12.278 0.512 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.550 -11.054 -0.144 1.00 0.00 C ATOM 238 CD2 TYR A 17 6.010 -12.367 1.771 1.00 0.00 C ATOM 239 CE1 TYR A 17 5.949 -9.953 0.435 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.405 -11.272 2.357 1.00 0.00 C ATOM 241 CZ TYR A 17 5.377 -10.067 1.685 1.00 0.00 C ATOM 242 OH TYR A 17 4.777 -8.974 2.266 1.00 0.00 O ATOM 0 H TYR A 17 7.306 -12.142 -2.518 1.00 0.00 H new ATOM 0 HA TYR A 17 6.778 -14.923 -1.646 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.161 -14.333 0.545 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.317 -13.278 -0.243 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.996 -10.962 -1.123 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.032 -13.308 2.300 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.927 -9.008 -0.088 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.956 -11.359 3.336 1.00 0.00 H new ATOM 0 HH TYR A 17 5.421 -8.237 2.318 1.00 0.00 H new ATOM 252 N SER A 18 4.363 -14.391 -0.937 1.00 0.00 N ATOM 253 CA SER A 18 2.920 -14.189 -0.901 1.00 0.00 C ATOM 254 C SER A 18 2.557 -13.023 0.013 1.00 0.00 C ATOM 255 O SER A 18 3.431 -12.307 0.500 1.00 0.00 O ATOM 256 CB SER A 18 2.218 -15.463 -0.426 1.00 0.00 C ATOM 257 OG SER A 18 0.828 -15.410 -0.697 1.00 0.00 O ATOM 0 H SER A 18 4.680 -15.248 -0.484 1.00 0.00 H new ATOM 0 HA SER A 18 2.585 -13.953 -1.911 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.656 -16.330 -0.922 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.378 -15.593 0.644 1.00 0.00 H new ATOM 0 HG SER A 18 0.402 -16.236 -0.386 1.00 0.00 H new ATOM 263 N ALA A 19 1.260 -12.840 0.241 1.00 0.00 N ATOM 264 CA ALA A 19 0.780 -11.763 1.098 1.00 0.00 C ATOM 265 C ALA A 19 0.838 -12.163 2.568 1.00 0.00 C ATOM 266 O ALA A 19 1.285 -11.390 3.415 1.00 0.00 O ATOM 267 CB ALA A 19 -0.638 -11.372 0.710 1.00 0.00 C ATOM 0 H ALA A 19 0.524 -13.424 -0.156 1.00 0.00 H new ATOM 0 HA ALA A 19 1.433 -10.902 0.958 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.984 -10.567 1.358 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.652 -11.035 -0.326 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.296 -12.234 0.820 1.00 0.00 H new ATOM 273 N ASP A 20 0.383 -13.376 2.864 1.00 0.00 N ATOM 274 CA ASP A 20 0.383 -13.879 4.232 1.00 0.00 C ATOM 275 C ASP A 20 1.805 -13.980 4.774 1.00 0.00 C ATOM 276 O ASP A 20 2.017 -14.033 5.985 1.00 0.00 O ATOM 277 CB ASP A 20 -0.298 -15.248 4.295 1.00 0.00 C ATOM 278 CG ASP A 20 -0.807 -15.578 5.685 1.00 0.00 C ATOM 279 OD1 ASP A 20 -1.645 -14.814 6.207 1.00 0.00 O ATOM 280 OD2 ASP A 20 -0.367 -16.601 6.249 1.00 0.00 O ATOM 0 H ASP A 20 0.010 -14.029 2.175 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.174 -13.176 4.851 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.131 -15.269 3.592 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.407 -16.016 3.977 1.00 0.00 H new ATOM 285 N GLY A 21 2.778 -14.007 3.868 1.00 0.00 N ATOM 286 CA GLY A 21 4.168 -14.102 4.274 1.00 0.00 C ATOM 287 C GLY A 21 4.805 -15.412 3.856 1.00 0.00 C ATOM 288 O GLY A 21 5.809 -15.836 4.432 1.00 0.00 O ATOM 0 H GLY A 21 2.628 -13.965 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.728 -13.274 3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.235 -13.998 5.357 1.00 0.00 H new ATOM 292 N THR A 22 4.222 -16.059 2.852 1.00 0.00 N ATOM 293 CA THR A 22 4.737 -17.330 2.360 1.00 0.00 C ATOM 294 C THR A 22 5.554 -17.136 1.088 1.00 0.00 C ATOM 295 O THR A 22 5.003 -16.887 0.015 1.00 0.00 O ATOM 296 CB THR A 22 3.597 -18.327 2.077 1.00 0.00 C ATOM 297 OG1 THR A 22 2.865 -18.589 3.279 1.00 0.00 O ATOM 298 CG2 THR A 22 4.144 -19.631 1.516 1.00 0.00 C ATOM 0 H THR A 22 3.392 -15.723 2.363 1.00 0.00 H new ATOM 0 HA THR A 22 5.378 -17.735 3.143 1.00 0.00 H new ATOM 0 HB THR A 22 2.932 -17.882 1.337 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.141 -19.222 3.090 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.320 -20.319 1.324 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.675 -19.432 0.585 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.829 -20.078 2.236 1.00 0.00 H new ATOM 306 N PHE A 23 6.872 -17.253 1.213 1.00 0.00 N ATOM 307 CA PHE A 23 7.766 -17.090 0.073 1.00 0.00 C ATOM 308 C PHE A 23 7.330 -17.975 -1.091 1.00 0.00 C ATOM 309 O PHE A 23 6.973 -19.138 -0.900 1.00 0.00 O ATOM 310 CB PHE A 23 9.204 -17.426 0.473 1.00 0.00 C ATOM 311 CG PHE A 23 9.386 -18.850 0.916 1.00 0.00 C ATOM 312 CD1 PHE A 23 9.105 -19.225 2.220 1.00 0.00 C ATOM 313 CD2 PHE A 23 9.838 -19.813 0.028 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.271 -20.534 2.631 1.00 0.00 C ATOM 315 CE2 PHE A 23 10.005 -21.124 0.433 1.00 0.00 C ATOM 316 CZ PHE A 23 9.722 -21.485 1.736 1.00 0.00 C ATOM 0 H PHE A 23 7.344 -17.460 2.093 1.00 0.00 H new ATOM 0 HA PHE A 23 7.719 -16.049 -0.247 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.863 -17.230 -0.373 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.513 -16.761 1.279 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.752 -18.486 2.924 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.062 -19.536 -0.992 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.049 -20.813 3.650 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.357 -21.866 -0.269 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.853 -22.509 2.054 1.00 0.00 H new ATOM 326 N ILE A 24 7.361 -17.416 -2.296 1.00 0.00 N ATOM 327 CA ILE A 24 6.970 -18.154 -3.491 1.00 0.00 C ATOM 328 C ILE A 24 8.176 -18.814 -4.149 1.00 0.00 C ATOM 329 O ILE A 24 8.272 -20.040 -4.209 1.00 0.00 O ATOM 330 CB ILE A 24 6.276 -17.238 -4.516 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.211 -16.381 -3.829 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.659 -18.066 -5.633 1.00 0.00 C ATOM 333 CD1 ILE A 24 4.082 -17.188 -3.228 1.00 0.00 C ATOM 0 H ILE A 24 7.653 -16.454 -2.471 1.00 0.00 H new ATOM 0 HA ILE A 24 6.268 -18.924 -3.171 1.00 0.00 H new ATOM 0 HB ILE A 24 7.022 -16.574 -4.952 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.683 -15.790 -3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.799 -15.678 -4.553 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.172 -17.405 -6.350 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.439 -18.636 -6.137 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.923 -18.752 -5.214 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.364 -16.516 -2.758 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.585 -17.759 -4.012 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.482 -17.872 -2.480 1.00 0.00 H new ATOM 345 N CYS A 25 9.098 -17.993 -4.642 1.00 0.00 N ATOM 346 CA CYS A 25 10.300 -18.495 -5.295 1.00 0.00 C ATOM 347 C CYS A 25 11.193 -17.345 -5.751 1.00 0.00 C ATOM 348 O CYS A 25 10.772 -16.188 -5.766 1.00 0.00 O ATOM 349 CB CYS A 25 9.927 -19.370 -6.493 1.00 0.00 C ATOM 350 SG CYS A 25 8.610 -18.673 -7.542 1.00 0.00 S ATOM 0 H CYS A 25 9.035 -16.976 -4.601 1.00 0.00 H new ATOM 0 HA CYS A 25 10.852 -19.095 -4.572 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.816 -19.530 -7.103 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.609 -20.347 -6.130 1.00 0.00 H new ATOM 355 N GLU A 26 12.427 -17.671 -6.121 1.00 0.00 N ATOM 356 CA GLU A 26 13.379 -16.665 -6.576 1.00 0.00 C ATOM 357 C GLU A 26 14.190 -17.180 -7.762 1.00 0.00 C ATOM 358 O GLU A 26 14.086 -18.346 -8.139 1.00 0.00 O ATOM 359 CB GLU A 26 14.318 -16.267 -5.436 1.00 0.00 C ATOM 360 CG GLU A 26 14.858 -17.450 -4.651 1.00 0.00 C ATOM 361 CD GLU A 26 15.905 -17.045 -3.631 1.00 0.00 C ATOM 362 OE1 GLU A 26 16.088 -15.828 -3.422 1.00 0.00 O ATOM 363 OE2 GLU A 26 16.540 -17.945 -3.043 1.00 0.00 O ATOM 0 H GLU A 26 12.791 -18.624 -6.115 1.00 0.00 H new ATOM 0 HA GLU A 26 12.816 -15.788 -6.896 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.155 -15.702 -5.846 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.787 -15.602 -4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.034 -17.950 -4.141 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.291 -18.173 -5.343 1.00 0.00 H new ATOM 370 N GLY A 27 14.998 -16.300 -8.346 1.00 0.00 N ATOM 371 CA GLY A 27 15.815 -16.683 -9.482 1.00 0.00 C ATOM 372 C GLY A 27 14.999 -17.299 -10.601 1.00 0.00 C ATOM 373 O GLY A 27 15.128 -18.488 -10.890 1.00 0.00 O ATOM 0 H GLY A 27 15.101 -15.329 -8.052 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.340 -15.806 -9.860 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.574 -17.394 -9.156 1.00 0.00 H new ATOM 377 N GLU A 28 14.154 -16.488 -11.232 1.00 0.00 N ATOM 378 CA GLU A 28 13.312 -16.962 -12.324 1.00 0.00 C ATOM 379 C GLU A 28 13.777 -16.387 -13.658 1.00 0.00 C ATOM 380 O GLU A 28 14.691 -15.564 -13.707 1.00 0.00 O ATOM 381 CB GLU A 28 11.852 -16.582 -12.073 1.00 0.00 C ATOM 382 CG GLU A 28 11.021 -17.710 -11.486 1.00 0.00 C ATOM 383 CD GLU A 28 11.050 -18.962 -12.342 1.00 0.00 C ATOM 384 OE1 GLU A 28 11.453 -20.024 -11.824 1.00 0.00 O ATOM 385 OE2 GLU A 28 10.670 -18.879 -13.528 1.00 0.00 O ATOM 0 H GLU A 28 14.035 -15.501 -11.005 1.00 0.00 H new ATOM 0 HA GLU A 28 13.395 -18.048 -12.368 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.819 -15.728 -11.397 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.402 -16.262 -13.013 1.00 0.00 H new ATOM 0 HG2 GLU A 28 11.391 -17.948 -10.489 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.990 -17.376 -11.373 1.00 0.00 H new ATOM 392 N SER A 29 13.141 -16.827 -14.739 1.00 0.00 N ATOM 393 CA SER A 29 13.492 -16.360 -16.076 1.00 0.00 C ATOM 394 C SER A 29 13.453 -14.836 -16.146 1.00 0.00 C ATOM 395 O SER A 29 12.888 -14.178 -15.272 1.00 0.00 O ATOM 396 CB SER A 29 12.537 -16.954 -17.113 1.00 0.00 C ATOM 397 OG SER A 29 12.071 -18.229 -16.706 1.00 0.00 O ATOM 0 H SER A 29 12.380 -17.506 -14.716 1.00 0.00 H new ATOM 0 HA SER A 29 14.507 -16.691 -16.296 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.690 -16.283 -17.258 1.00 0.00 H new ATOM 0 HB3 SER A 29 13.045 -17.039 -18.074 1.00 0.00 H new ATOM 0 HG SER A 29 11.094 -18.259 -16.778 1.00 0.00 H new ATOM 403 N ASP A 30 14.056 -14.283 -17.192 1.00 0.00 N ATOM 404 CA ASP A 30 14.091 -12.837 -17.379 1.00 0.00 C ATOM 405 C ASP A 30 12.787 -12.338 -17.994 1.00 0.00 C ATOM 406 O ASP A 30 12.055 -13.082 -18.646 1.00 0.00 O ATOM 407 CB ASP A 30 15.272 -12.445 -18.267 1.00 0.00 C ATOM 408 CG ASP A 30 16.593 -12.478 -17.523 1.00 0.00 C ATOM 409 OD1 ASP A 30 16.870 -11.528 -16.762 1.00 0.00 O ATOM 410 OD2 ASP A 30 17.349 -13.456 -17.702 1.00 0.00 O ATOM 0 H ASP A 30 14.528 -14.814 -17.924 1.00 0.00 H new ATOM 0 HA ASP A 30 14.212 -12.371 -16.401 1.00 0.00 H new ATOM 0 HB2 ASP A 30 15.322 -13.122 -19.120 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.107 -11.443 -18.664 1.00 0.00 H new ATOM 415 N PRO A 31 12.489 -11.047 -17.782 1.00 0.00 N ATOM 416 CA PRO A 31 11.273 -10.419 -18.306 1.00 0.00 C ATOM 417 C PRO A 31 11.309 -10.263 -19.823 1.00 0.00 C ATOM 418 O PRO A 31 10.304 -10.470 -20.501 1.00 0.00 O ATOM 419 CB PRO A 31 11.261 -9.047 -17.628 1.00 0.00 C ATOM 420 CG PRO A 31 12.690 -8.768 -17.313 1.00 0.00 C ATOM 421 CD PRO A 31 13.316 -10.102 -17.014 1.00 0.00 C ATOM 0 HA PRO A 31 10.385 -11.018 -18.102 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.844 -8.284 -18.286 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.651 -9.057 -16.725 1.00 0.00 H new ATOM 0 HG2 PRO A 31 13.187 -8.283 -18.153 1.00 0.00 H new ATOM 0 HG3 PRO A 31 12.777 -8.096 -16.459 1.00 0.00 H new ATOM 0 HD2 PRO A 31 14.360 -10.135 -17.327 1.00 0.00 H new ATOM 0 HD3 PRO A 31 13.296 -10.325 -15.947 1.00 0.00 H new ATOM 429 N ASN A 32 12.474 -9.898 -20.348 1.00 0.00 N ATOM 430 CA ASN A 32 12.640 -9.714 -21.785 1.00 0.00 C ATOM 431 C ASN A 32 12.200 -10.960 -22.547 1.00 0.00 C ATOM 432 O ASN A 32 11.361 -10.887 -23.444 1.00 0.00 O ATOM 433 CB ASN A 32 14.100 -9.391 -22.113 1.00 0.00 C ATOM 434 CG ASN A 32 15.073 -10.218 -21.296 1.00 0.00 C ATOM 435 OD1 ASN A 32 15.357 -11.369 -21.626 1.00 0.00 O ATOM 436 ND2 ASN A 32 15.589 -9.633 -20.221 1.00 0.00 N ATOM 0 H ASN A 32 13.317 -9.724 -19.800 1.00 0.00 H new ATOM 0 HA ASN A 32 12.011 -8.879 -22.095 1.00 0.00 H new ATOM 0 HB2 ASN A 32 14.279 -9.568 -23.174 1.00 0.00 H new ATOM 0 HB3 ASN A 32 14.285 -8.332 -21.931 1.00 0.00 H new ATOM 0 HD21 ASN A 32 16.249 -10.140 -19.632 1.00 0.00 H new ATOM 0 HD22 ASN A 32 15.325 -8.676 -19.985 1.00 0.00 H new ATOM 443 N ASN A 33 12.772 -12.103 -22.183 1.00 0.00 N ATOM 444 CA ASN A 33 12.438 -13.365 -22.833 1.00 0.00 C ATOM 445 C ASN A 33 12.477 -14.518 -21.834 1.00 0.00 C ATOM 446 O ASN A 33 13.422 -15.307 -21.795 1.00 0.00 O ATOM 447 CB ASN A 33 13.406 -13.642 -23.985 1.00 0.00 C ATOM 448 CG ASN A 33 14.840 -13.298 -23.630 1.00 0.00 C ATOM 449 OD1 ASN A 33 15.440 -13.921 -22.754 1.00 0.00 O ATOM 450 ND2 ASN A 33 15.396 -12.303 -24.312 1.00 0.00 N ATOM 0 H ASN A 33 13.469 -12.181 -21.442 1.00 0.00 H new ATOM 0 HA ASN A 33 11.426 -13.284 -23.229 1.00 0.00 H new ATOM 0 HB2 ASN A 33 13.345 -14.695 -24.262 1.00 0.00 H new ATOM 0 HB3 ASN A 33 13.102 -13.065 -24.858 1.00 0.00 H new ATOM 0 HD21 ASN A 33 16.359 -12.027 -24.118 1.00 0.00 H new ATOM 0 HD22 ASN A 33 14.860 -11.815 -25.030 1.00 0.00 H new ATOM 457 N PRO A 34 11.426 -14.620 -21.006 1.00 0.00 N ATOM 458 CA PRO A 34 11.316 -15.673 -19.993 1.00 0.00 C ATOM 459 C PRO A 34 11.088 -17.049 -20.609 1.00 0.00 C ATOM 460 O PRO A 34 11.122 -17.208 -21.829 1.00 0.00 O ATOM 461 CB PRO A 34 10.097 -15.247 -19.170 1.00 0.00 C ATOM 462 CG PRO A 34 9.283 -14.418 -20.101 1.00 0.00 C ATOM 463 CD PRO A 34 10.265 -13.714 -20.997 1.00 0.00 C ATOM 0 HA PRO A 34 12.230 -15.772 -19.407 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.536 -16.112 -18.817 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.393 -14.678 -18.289 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.601 -15.039 -20.682 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.672 -13.701 -19.552 1.00 0.00 H new ATOM 0 HD2 PRO A 34 9.862 -13.567 -21.999 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.527 -12.729 -20.611 1.00 0.00 H new ATOM 471 N LYS A 35 10.855 -18.042 -19.758 1.00 0.00 N ATOM 472 CA LYS A 35 10.620 -19.406 -20.218 1.00 0.00 C ATOM 473 C LYS A 35 9.157 -19.605 -20.601 1.00 0.00 C ATOM 474 O LYS A 35 8.817 -19.662 -21.783 1.00 0.00 O ATOM 475 CB LYS A 35 11.015 -20.408 -19.131 1.00 0.00 C ATOM 476 CG LYS A 35 12.514 -20.627 -19.021 1.00 0.00 C ATOM 477 CD LYS A 35 13.038 -21.481 -20.164 1.00 0.00 C ATOM 478 CE LYS A 35 12.770 -22.959 -19.923 1.00 0.00 C ATOM 479 NZ LYS A 35 13.222 -23.798 -21.068 1.00 0.00 N ATOM 0 H LYS A 35 10.824 -17.928 -18.745 1.00 0.00 H new ATOM 0 HA LYS A 35 11.236 -19.577 -21.101 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.636 -20.058 -18.171 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.531 -21.363 -19.336 1.00 0.00 H new ATOM 0 HG2 LYS A 35 13.024 -19.664 -19.022 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.744 -21.109 -18.071 1.00 0.00 H new ATOM 0 HD2 LYS A 35 12.566 -21.172 -21.097 1.00 0.00 H new ATOM 0 HD3 LYS A 35 14.110 -21.318 -20.280 1.00 0.00 H new ATOM 0 HE2 LYS A 35 13.282 -23.278 -19.015 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.703 -23.113 -19.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.022 -24.798 -20.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.715 -23.511 -21.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.245 -23.671 -21.209 1.00 0.00 H new ATOM 493 N ALA A 36 8.295 -19.710 -19.595 1.00 0.00 N ATOM 494 CA ALA A 36 6.869 -19.899 -19.828 1.00 0.00 C ATOM 495 C ALA A 36 6.050 -19.429 -18.630 1.00 0.00 C ATOM 496 O ALA A 36 5.974 -20.114 -17.609 1.00 0.00 O ATOM 497 CB ALA A 36 6.573 -21.361 -20.131 1.00 0.00 C ATOM 0 H ALA A 36 8.560 -19.667 -18.611 1.00 0.00 H new ATOM 0 HA ALA A 36 6.584 -19.295 -20.690 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.504 -21.488 -20.303 1.00 0.00 H new ATOM 0 HB2 ALA A 36 7.123 -21.667 -21.021 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.880 -21.977 -19.286 1.00 0.00 H new ATOM 503 N CYS A 37 5.439 -18.256 -18.760 1.00 0.00 N ATOM 504 CA CYS A 37 4.627 -17.693 -17.689 1.00 0.00 C ATOM 505 C CYS A 37 3.354 -17.062 -18.245 1.00 0.00 C ATOM 506 O CYS A 37 3.297 -16.632 -19.398 1.00 0.00 O ATOM 507 CB CYS A 37 5.427 -16.649 -16.908 1.00 0.00 C ATOM 508 SG CYS A 37 7.119 -17.175 -16.482 1.00 0.00 S ATOM 0 H CYS A 37 5.491 -17.677 -19.598 1.00 0.00 H new ATOM 0 HA CYS A 37 4.346 -18.504 -17.016 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.480 -15.733 -17.496 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.891 -16.408 -15.990 1.00 0.00 H new ATOM 513 N PRO A 38 2.307 -17.004 -17.408 1.00 0.00 N ATOM 514 CA PRO A 38 1.016 -16.427 -17.794 1.00 0.00 C ATOM 515 C PRO A 38 1.086 -14.914 -17.967 1.00 0.00 C ATOM 516 O PRO A 38 2.084 -14.285 -17.615 1.00 0.00 O ATOM 517 CB PRO A 38 0.101 -16.790 -16.622 1.00 0.00 C ATOM 518 CG PRO A 38 1.020 -16.952 -15.460 1.00 0.00 C ATOM 519 CD PRO A 38 2.304 -17.498 -16.021 1.00 0.00 C ATOM 0 HA PRO A 38 0.671 -16.807 -18.756 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.636 -16.008 -16.438 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.452 -17.708 -16.821 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.187 -15.999 -14.959 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.597 -17.631 -14.720 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.170 -17.140 -15.465 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.329 -18.587 -15.982 1.00 0.00 H new ATOM 527 N ARG A 39 0.021 -14.335 -18.511 1.00 0.00 N ATOM 528 CA ARG A 39 -0.038 -12.895 -18.731 1.00 0.00 C ATOM 529 C ARG A 39 -0.744 -12.196 -17.573 1.00 0.00 C ATOM 530 O ARG A 39 -0.387 -11.080 -17.197 1.00 0.00 O ATOM 531 CB ARG A 39 -0.760 -12.587 -20.043 1.00 0.00 C ATOM 532 CG ARG A 39 0.128 -12.709 -21.271 1.00 0.00 C ATOM 533 CD ARG A 39 1.163 -11.596 -21.322 1.00 0.00 C ATOM 534 NE ARG A 39 0.552 -10.274 -21.202 1.00 0.00 N ATOM 535 CZ ARG A 39 -0.037 -9.643 -22.211 1.00 0.00 C ATOM 536 NH1 ARG A 39 -0.096 -10.209 -23.409 1.00 0.00 N ATOM 537 NH2 ARG A 39 -0.570 -8.442 -22.024 1.00 0.00 N ATOM 0 H ARG A 39 -0.813 -14.841 -18.808 1.00 0.00 H new ATOM 0 HA ARG A 39 0.984 -12.520 -18.790 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.607 -13.264 -20.149 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.164 -11.576 -19.997 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.632 -13.676 -21.263 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.487 -12.677 -22.171 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.885 -11.736 -20.518 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.715 -11.657 -22.260 1.00 0.00 H new ATOM 0 HE ARG A 39 0.579 -9.811 -20.294 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.312 -11.132 -23.558 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.549 -9.721 -24.182 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.527 -8.003 -21.104 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.022 -7.958 -22.800 1.00 0.00 H new ATOM 551 N ASN A 40 -1.749 -12.861 -17.012 1.00 0.00 N ATOM 552 CA ASN A 40 -2.506 -12.303 -15.897 1.00 0.00 C ATOM 553 C ASN A 40 -1.573 -11.833 -14.786 1.00 0.00 C ATOM 554 O ASN A 40 -0.394 -12.189 -14.758 1.00 0.00 O ATOM 555 CB ASN A 40 -3.487 -13.342 -15.349 1.00 0.00 C ATOM 556 CG ASN A 40 -4.457 -12.749 -14.346 1.00 0.00 C ATOM 557 OD1 ASN A 40 -4.903 -11.611 -14.495 1.00 0.00 O ATOM 558 ND2 ASN A 40 -4.789 -13.520 -13.317 1.00 0.00 N ATOM 0 H ASN A 40 -2.058 -13.786 -17.311 1.00 0.00 H new ATOM 0 HA ASN A 40 -3.065 -11.443 -16.265 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -4.046 -13.781 -16.175 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -2.929 -14.151 -14.877 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -5.438 -13.175 -12.610 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.395 -14.457 -13.234 1.00 0.00 H new ATOM 565 N CYS A 41 -2.107 -11.032 -13.871 1.00 0.00 N ATOM 566 CA CYS A 41 -1.324 -10.512 -12.757 1.00 0.00 C ATOM 567 C CYS A 41 -1.356 -11.475 -11.573 1.00 0.00 C ATOM 568 O CYS A 41 -2.291 -12.262 -11.425 1.00 0.00 O ATOM 569 CB CYS A 41 -1.853 -9.142 -12.328 1.00 0.00 C ATOM 570 SG CYS A 41 -0.553 -7.898 -12.045 1.00 0.00 S ATOM 0 H CYS A 41 -3.081 -10.728 -13.879 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.292 -10.407 -13.090 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.535 -8.772 -13.094 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.434 -9.259 -11.413 1.00 0.00 H new ATOM 575 N ASP A 42 -0.329 -11.406 -10.733 1.00 0.00 N ATOM 576 CA ASP A 42 -0.240 -12.270 -9.562 1.00 0.00 C ATOM 577 C ASP A 42 -0.456 -11.472 -8.280 1.00 0.00 C ATOM 578 O ASP A 42 0.489 -11.004 -7.645 1.00 0.00 O ATOM 579 CB ASP A 42 1.119 -12.969 -9.519 1.00 0.00 C ATOM 580 CG ASP A 42 1.049 -14.402 -10.009 1.00 0.00 C ATOM 581 OD1 ASP A 42 0.757 -14.607 -11.206 1.00 0.00 O ATOM 582 OD2 ASP A 42 1.287 -15.319 -9.195 1.00 0.00 O ATOM 0 H ASP A 42 0.453 -10.761 -10.841 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.025 -13.023 -9.637 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.830 -12.413 -10.131 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.499 -12.956 -8.497 1.00 0.00 H new ATOM 587 N PRO A 43 -1.729 -11.310 -7.890 1.00 0.00 N ATOM 588 CA PRO A 43 -2.098 -10.568 -6.681 1.00 0.00 C ATOM 589 C PRO A 43 -1.698 -11.301 -5.406 1.00 0.00 C ATOM 590 O PRO A 43 -1.760 -10.741 -4.312 1.00 0.00 O ATOM 591 CB PRO A 43 -3.622 -10.462 -6.782 1.00 0.00 C ATOM 592 CG PRO A 43 -4.028 -11.624 -7.621 1.00 0.00 C ATOM 593 CD PRO A 43 -2.906 -11.840 -8.599 1.00 0.00 C ATOM 0 HA PRO A 43 -1.593 -9.604 -6.624 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.088 -10.503 -5.797 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.924 -9.519 -7.239 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.188 -12.511 -7.008 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.965 -11.422 -8.140 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.785 -12.895 -8.846 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.082 -11.312 -9.536 1.00 0.00 H new ATOM 601 N ASN A 44 -1.287 -12.556 -5.554 1.00 0.00 N ATOM 602 CA ASN A 44 -0.876 -13.366 -4.413 1.00 0.00 C ATOM 603 C ASN A 44 0.431 -12.848 -3.821 1.00 0.00 C ATOM 604 O ASN A 44 0.668 -12.963 -2.618 1.00 0.00 O ATOM 605 CB ASN A 44 -0.715 -14.829 -4.831 1.00 0.00 C ATOM 606 CG ASN A 44 -2.043 -15.557 -4.908 1.00 0.00 C ATOM 607 OD1 ASN A 44 -3.043 -15.110 -4.345 1.00 0.00 O ATOM 608 ND2 ASN A 44 -2.059 -16.686 -5.607 1.00 0.00 N ATOM 0 H ASN A 44 -1.230 -13.034 -6.453 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.652 -13.296 -3.651 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -0.222 -14.875 -5.802 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.065 -15.338 -4.119 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.924 -17.220 -5.694 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.207 -17.019 -6.057 1.00 0.00 H new ATOM 615 N ILE A 45 1.276 -12.278 -4.674 1.00 0.00 N ATOM 616 CA ILE A 45 2.558 -11.741 -4.235 1.00 0.00 C ATOM 617 C ILE A 45 2.419 -10.295 -3.772 1.00 0.00 C ATOM 618 O ILE A 45 1.877 -9.453 -4.487 1.00 0.00 O ATOM 619 CB ILE A 45 3.611 -11.810 -5.356 1.00 0.00 C ATOM 620 CG1 ILE A 45 3.976 -13.266 -5.654 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.850 -11.016 -4.969 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.391 -13.783 -6.949 1.00 0.00 C ATOM 0 H ILE A 45 1.096 -12.176 -5.673 1.00 0.00 H new ATOM 0 HA ILE A 45 2.888 -12.358 -3.399 1.00 0.00 H new ATOM 0 HB ILE A 45 3.188 -11.369 -6.259 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.061 -13.359 -5.692 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.631 -13.894 -4.833 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.585 -11.075 -5.772 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.577 -9.974 -4.802 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.277 -11.430 -4.055 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.691 -14.821 -7.095 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.304 -13.722 -6.907 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.756 -13.179 -7.780 1.00 0.00 H new ATOM 634 N ALA A 46 2.914 -10.013 -2.571 1.00 0.00 N ATOM 635 CA ALA A 46 2.849 -8.668 -2.013 1.00 0.00 C ATOM 636 C ALA A 46 3.883 -7.754 -2.662 1.00 0.00 C ATOM 637 O ALA A 46 3.553 -6.671 -3.144 1.00 0.00 O ATOM 638 CB ALA A 46 3.050 -8.711 -0.506 1.00 0.00 C ATOM 0 H ALA A 46 3.365 -10.699 -1.966 1.00 0.00 H new ATOM 0 HA ALA A 46 1.860 -8.261 -2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.999 -7.699 -0.103 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.270 -9.322 -0.052 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.025 -9.142 -0.281 1.00 0.00 H new ATOM 644 N TYR A 47 5.135 -8.198 -2.669 1.00 0.00 N ATOM 645 CA TYR A 47 6.219 -7.418 -3.256 1.00 0.00 C ATOM 646 C TYR A 47 7.455 -8.284 -3.477 1.00 0.00 C ATOM 647 O TYR A 47 7.542 -9.403 -2.971 1.00 0.00 O ATOM 648 CB TYR A 47 6.567 -6.232 -2.355 1.00 0.00 C ATOM 649 CG TYR A 47 6.830 -6.620 -0.917 1.00 0.00 C ATOM 650 CD1 TYR A 47 7.958 -7.355 -0.571 1.00 0.00 C ATOM 651 CD2 TYR A 47 5.951 -6.254 0.094 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.202 -7.712 0.741 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.188 -6.606 1.409 1.00 0.00 C ATOM 654 CZ TYR A 47 7.314 -7.335 1.727 1.00 0.00 C ATOM 655 OH TYR A 47 7.553 -7.689 3.035 1.00 0.00 O ATOM 0 H TYR A 47 5.425 -9.093 -2.275 1.00 0.00 H new ATOM 0 HA TYR A 47 5.882 -7.044 -4.223 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.448 -5.730 -2.754 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.749 -5.512 -2.384 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.655 -7.652 -1.341 1.00 0.00 H new ATOM 0 HD2 TYR A 47 5.067 -5.684 -0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.083 -8.283 0.993 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.495 -6.312 2.183 1.00 0.00 H new ATOM 0 HH TYR A 47 6.833 -7.345 3.604 1.00 0.00 H new ATOM 665 N SER A 48 8.410 -7.757 -4.236 1.00 0.00 N ATOM 666 CA SER A 48 9.642 -8.481 -4.528 1.00 0.00 C ATOM 667 C SER A 48 10.777 -8.009 -3.625 1.00 0.00 C ATOM 668 O SER A 48 10.813 -6.851 -3.207 1.00 0.00 O ATOM 669 CB SER A 48 10.032 -8.296 -5.996 1.00 0.00 C ATOM 670 OG SER A 48 11.051 -7.321 -6.134 1.00 0.00 O ATOM 0 H SER A 48 8.355 -6.831 -4.660 1.00 0.00 H new ATOM 0 HA SER A 48 9.466 -9.540 -4.337 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.375 -9.246 -6.407 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.157 -7.996 -6.573 1.00 0.00 H new ATOM 0 HG SER A 48 11.913 -7.766 -6.274 1.00 0.00 H new ATOM 676 N LEU A 49 11.703 -8.914 -3.328 1.00 0.00 N ATOM 677 CA LEU A 49 12.842 -8.591 -2.474 1.00 0.00 C ATOM 678 C LEU A 49 14.157 -8.907 -3.179 1.00 0.00 C ATOM 679 O LEU A 49 14.584 -10.061 -3.233 1.00 0.00 O ATOM 680 CB LEU A 49 12.755 -9.368 -1.160 1.00 0.00 C ATOM 681 CG LEU A 49 11.532 -9.078 -0.288 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.283 -7.580 -0.200 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.305 -9.793 -0.835 1.00 0.00 C ATOM 0 H LEU A 49 11.688 -9.877 -3.665 1.00 0.00 H new ATOM 0 HA LEU A 49 12.813 -7.523 -2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.768 -10.433 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.651 -9.157 -0.576 1.00 0.00 H new ATOM 0 HG LEU A 49 11.728 -9.453 0.716 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.409 -7.392 0.424 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.153 -7.092 0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.108 -7.181 -1.199 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.445 -9.575 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.105 -9.449 -1.850 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.485 -10.868 -0.845 1.00 0.00 H new ATOM 695 N CYS A 50 14.798 -7.874 -3.716 1.00 0.00 N ATOM 696 CA CYS A 50 16.066 -8.039 -4.415 1.00 0.00 C ATOM 697 C CYS A 50 17.230 -7.567 -3.549 1.00 0.00 C ATOM 698 O CYS A 50 17.069 -6.693 -2.698 1.00 0.00 O ATOM 699 CB CYS A 50 16.050 -7.264 -5.734 1.00 0.00 C ATOM 700 SG CYS A 50 14.539 -7.510 -6.722 1.00 0.00 S ATOM 0 H CYS A 50 14.459 -6.913 -3.680 1.00 0.00 H new ATOM 0 HA CYS A 50 16.200 -9.100 -4.626 1.00 0.00 H new ATOM 0 HB2 CYS A 50 16.162 -6.201 -5.520 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.913 -7.562 -6.329 1.00 0.00 H new TER 705 CYS A 50