USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 323 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 6 ASN : amide:sc= -1.67 K(o=-0.62,f=-9!) USER MOD Set 1.2: A 8 THR OG1 : rot 89:sc= 1.05 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.0542 USER MOD Set 2.2: A 46 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.533) USER MOD Single : A 1 LYS N :NH3+ -175:sc= -0.512 (180deg=-0.563) USER MOD Single : A 1 LYS NZ :NH3+ 150:sc= 0.882 (180deg=0.0872) USER MOD Single : A 2 SER OG : rot -157:sc= -0.929 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 82:sc= -1.64 USER MOD Single : A 14 ASN : amide:sc= -2.38! C(o=-2.4!,f=-4.2!) USER MOD Single : A 15 THR OG1 : rot 94:sc= 1.29 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0438 USER MOD Single : A 24 GLN : amide:sc= -0.221 K(o=-0.22,f=-2.6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 136:sc= 0.0637 USER MOD Single : A 33 LYS NZ :NH3+ 152:sc= -1.47 (180deg=-2.52!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.260 2.098 6.518 1.00 0.00 N ATOM 2 CA LYS A 1 3.222 2.332 5.045 1.00 0.00 C ATOM 3 C LYS A 1 3.403 1.031 4.277 1.00 0.00 C ATOM 4 O LYS A 1 4.450 0.388 4.361 1.00 0.00 O ATOM 5 CB LYS A 1 4.331 3.316 4.680 1.00 0.00 C ATOM 6 CG LYS A 1 5.668 3.005 5.335 1.00 0.00 C ATOM 7 CD LYS A 1 6.804 3.781 4.685 1.00 0.00 C ATOM 8 CE LYS A 1 7.907 4.096 5.679 1.00 0.00 C ATOM 9 NZ LYS A 1 7.562 5.254 6.548 1.00 0.00 N ATOM 0 H1 LYS A 1 3.050 2.986 7.016 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.551 1.381 6.774 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.206 1.763 6.792 1.00 0.00 H new ATOM 0 HA LYS A 1 2.250 2.742 4.773 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.459 3.319 3.598 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.021 4.321 4.967 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.620 3.250 6.396 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.869 1.936 5.263 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.214 3.202 3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.417 4.709 4.264 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.096 3.220 6.300 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.830 4.310 5.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.022 5.142 7.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.892 6.133 6.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.531 5.297 6.676 1.00 0.00 H new ATOM 25 N SER A 2 2.376 0.647 3.528 1.00 0.00 N ATOM 26 CA SER A 2 2.416 -0.538 2.736 1.00 0.00 C ATOM 27 C SER A 2 3.528 -0.467 1.695 1.00 0.00 C ATOM 28 O SER A 2 3.520 0.356 0.818 1.00 0.00 O ATOM 29 CB SER A 2 1.072 -0.738 2.061 1.00 0.00 C ATOM 30 OG SER A 2 1.196 -1.641 0.979 1.00 0.00 O ATOM 0 H SER A 2 1.498 1.162 3.465 1.00 0.00 H new ATOM 0 HA SER A 2 2.626 -1.387 3.387 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.349 -1.120 2.781 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.691 0.219 1.703 1.00 0.00 H new ATOM 0 HG SER A 2 0.460 -1.499 0.348 1.00 0.00 H new ATOM 36 N CYS A 3 4.489 -1.341 1.800 1.00 0.00 N ATOM 37 CA CYS A 3 5.609 -1.375 0.871 1.00 0.00 C ATOM 38 C CYS A 3 5.121 -1.604 -0.481 1.00 0.00 C ATOM 39 O CYS A 3 4.841 -2.736 -0.876 1.00 0.00 O ATOM 40 CB CYS A 3 6.594 -2.478 1.269 1.00 0.00 C ATOM 41 SG CYS A 3 8.255 -1.864 1.702 1.00 0.00 S ATOM 0 H CYS A 3 4.528 -2.054 2.528 1.00 0.00 H new ATOM 0 HA CYS A 3 6.127 -0.417 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.187 -3.026 2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.683 -3.187 0.446 1.00 0.00 H new ATOM 46 N CYS A 4 5.033 -0.553 -1.244 1.00 0.00 N ATOM 47 CA CYS A 4 4.590 -0.592 -2.631 1.00 0.00 C ATOM 48 C CYS A 4 5.761 -0.407 -3.585 1.00 0.00 C ATOM 49 O CYS A 4 6.748 0.191 -3.242 1.00 0.00 O ATOM 50 CB CYS A 4 3.506 0.368 -2.902 1.00 0.00 C ATOM 51 SG CYS A 4 1.865 -0.042 -2.219 1.00 0.00 S ATOM 0 H CYS A 4 5.271 0.385 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 4 4.171 -1.583 -2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.805 1.340 -2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.408 0.476 -3.982 1.00 0.00 H new ATOM 56 N PRO A 5 5.674 -0.947 -4.805 1.00 0.00 N ATOM 57 CA PRO A 5 6.734 -0.823 -5.809 1.00 0.00 C ATOM 58 C PRO A 5 7.043 0.548 -6.155 1.00 0.00 C ATOM 59 O PRO A 5 8.149 1.027 -5.892 1.00 0.00 O ATOM 60 CB PRO A 5 6.165 -1.552 -7.036 1.00 0.00 C ATOM 61 CG PRO A 5 4.692 -1.663 -6.784 1.00 0.00 C ATOM 62 CD PRO A 5 4.539 -1.744 -5.291 1.00 0.00 C ATOM 0 HA PRO A 5 7.670 -1.236 -5.434 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.366 -0.996 -7.952 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.619 -2.536 -7.154 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.160 -0.801 -7.186 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.278 -2.547 -7.268 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.585 -1.334 -4.959 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.585 -2.773 -4.935 1.00 0.00 H new ATOM 70 N ASN A 6 6.076 1.243 -6.741 1.00 0.00 N ATOM 71 CA ASN A 6 6.262 2.639 -7.112 1.00 0.00 C ATOM 72 C ASN A 6 5.027 3.470 -6.766 1.00 0.00 C ATOM 73 O ASN A 6 3.997 2.927 -6.365 1.00 0.00 O ATOM 74 CB ASN A 6 6.570 2.758 -8.603 1.00 0.00 C ATOM 75 CG ASN A 6 5.402 2.364 -9.487 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.824 3.205 -10.183 1.00 0.00 O ATOM 77 ND2 ASN A 6 5.040 1.087 -9.455 1.00 0.00 N ATOM 0 H ASN A 6 5.157 0.863 -6.969 1.00 0.00 H new ATOM 0 HA ASN A 6 7.107 3.027 -6.542 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.857 3.785 -8.827 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.427 2.128 -8.842 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.255 0.765 -10.021 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.547 0.428 -8.865 1.00 0.00 H new ATOM 84 N THR A 7 5.139 4.784 -6.923 1.00 0.00 N ATOM 85 CA THR A 7 4.050 5.702 -6.626 1.00 0.00 C ATOM 86 C THR A 7 2.739 5.239 -7.257 1.00 0.00 C ATOM 87 O THR A 7 1.655 5.556 -6.766 1.00 0.00 O ATOM 88 CB THR A 7 4.383 7.110 -7.115 1.00 0.00 C ATOM 89 OG1 THR A 7 5.766 7.376 -6.958 1.00 0.00 O ATOM 90 CG2 THR A 7 3.626 8.197 -6.385 1.00 0.00 C ATOM 0 H THR A 7 5.987 5.241 -7.259 1.00 0.00 H new ATOM 0 HA THR A 7 3.925 5.716 -5.543 1.00 0.00 H new ATOM 0 HB THR A 7 4.087 7.128 -8.164 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.963 8.281 -7.277 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.912 9.170 -6.784 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.555 8.049 -6.522 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.865 8.156 -5.322 1.00 0.00 H new ATOM 98 N THR A 8 2.844 4.489 -8.347 1.00 0.00 N ATOM 99 CA THR A 8 1.669 3.972 -9.033 1.00 0.00 C ATOM 100 C THR A 8 0.886 3.043 -8.123 1.00 0.00 C ATOM 101 O THR A 8 -0.253 3.131 -8.026 1.00 0.00 O ATOM 102 CB THR A 8 2.080 3.238 -10.315 1.00 0.00 C ATOM 103 OG1 THR A 8 2.768 4.110 -11.191 1.00 0.00 O ATOM 104 CG2 THR A 8 0.900 2.663 -11.076 1.00 0.00 C ATOM 0 H THR A 8 3.732 4.226 -8.774 1.00 0.00 H new ATOM 0 HA THR A 8 1.029 4.813 -9.301 1.00 0.00 H new ATOM 0 HB THR A 8 2.720 2.418 -9.989 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.727 4.086 -10.990 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.257 2.156 -11.973 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.371 1.950 -10.443 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.223 3.468 -11.360 1.00 0.00 H new ATOM 112 N GLY A 9 1.604 2.148 -7.443 1.00 0.00 N ATOM 113 CA GLY A 9 0.961 1.219 -6.537 1.00 0.00 C ATOM 114 C GLY A 9 0.173 1.938 -5.475 1.00 0.00 C ATOM 115 O GLY A 9 -0.869 1.539 -5.150 1.00 0.00 O ATOM 0 H GLY A 9 2.618 2.053 -7.506 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.299 0.561 -7.099 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.715 0.587 -6.067 1.00 0.00 H new ATOM 119 N ARG A 10 0.744 3.007 -4.939 1.00 0.00 N ATOM 120 CA ARG A 10 0.130 3.791 -3.925 1.00 0.00 C ATOM 121 C ARG A 10 -1.163 4.321 -4.466 1.00 0.00 C ATOM 122 O ARG A 10 -2.095 4.587 -3.708 1.00 0.00 O ATOM 123 CB ARG A 10 0.963 4.955 -3.466 1.00 0.00 C ATOM 124 CG ARG A 10 0.333 5.865 -2.451 1.00 0.00 C ATOM 125 CD ARG A 10 0.817 5.628 -1.044 1.00 0.00 C ATOM 126 NE ARG A 10 0.848 4.211 -0.697 1.00 0.00 N ATOM 127 CZ ARG A 10 0.837 3.751 0.507 1.00 0.00 C ATOM 128 NH1 ARG A 10 0.799 4.599 1.497 1.00 0.00 N ATOM 129 NH2 ARG A 10 0.865 2.450 0.697 1.00 0.00 N ATOM 0 H ARG A 10 1.666 3.345 -5.216 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.009 3.143 -3.060 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.892 4.567 -3.048 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.230 5.550 -4.339 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.537 6.900 -2.727 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.749 5.735 -2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.816 6.049 -0.931 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.168 6.156 -0.346 1.00 0.00 H new ATOM 0 HE ARG A 10 0.881 3.537 -1.462 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.779 5.601 1.309 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.790 4.260 2.459 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.895 1.818 -0.103 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.857 2.073 1.645 1.00 0.00 H new ATOM 143 N ASN A 11 -1.241 4.459 -5.789 1.00 0.00 N ATOM 144 CA ASN A 11 -2.455 4.934 -6.425 1.00 0.00 C ATOM 145 C ASN A 11 -3.557 3.909 -6.268 1.00 0.00 C ATOM 146 O ASN A 11 -4.705 4.245 -5.976 1.00 0.00 O ATOM 147 CB ASN A 11 -2.206 5.224 -7.909 1.00 0.00 C ATOM 148 CG ASN A 11 -2.720 6.586 -8.329 1.00 0.00 C ATOM 149 OD1 ASN A 11 -3.930 6.788 -8.467 1.00 0.00 O ATOM 150 ND2 ASN A 11 -1.810 7.533 -8.541 1.00 0.00 N ATOM 0 H ASN A 11 -0.479 4.248 -6.433 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.763 5.861 -5.941 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.137 5.164 -8.113 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.689 4.455 -8.512 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.103 8.467 -8.829 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.819 7.325 -8.416 1.00 0.00 H new ATOM 157 N ILE A 12 -3.195 2.639 -6.443 1.00 0.00 N ATOM 158 CA ILE A 12 -4.145 1.555 -6.293 1.00 0.00 C ATOM 159 C ILE A 12 -4.584 1.449 -4.845 1.00 0.00 C ATOM 160 O ILE A 12 -5.780 1.377 -4.543 1.00 0.00 O ATOM 161 CB ILE A 12 -3.528 0.257 -6.729 1.00 0.00 C ATOM 162 CG1 ILE A 12 -2.883 0.389 -8.110 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.595 -0.795 -6.738 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.588 -0.346 -8.242 1.00 0.00 C ATOM 0 H ILE A 12 -2.250 2.343 -6.688 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.013 1.763 -6.919 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.738 -0.023 -6.032 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.579 0.019 -8.863 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.715 1.445 -8.323 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.166 -1.746 -7.053 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.012 -0.899 -5.736 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.385 -0.506 -7.432 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.191 -0.206 -9.247 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.875 0.040 -7.513 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.753 -1.408 -8.062 1.00 0.00 H new ATOM 176 N TYR A 13 -3.606 1.447 -3.944 1.00 0.00 N ATOM 177 CA TYR A 13 -3.874 1.371 -2.524 1.00 0.00 C ATOM 178 C TYR A 13 -4.810 2.494 -2.107 1.00 0.00 C ATOM 179 O TYR A 13 -5.745 2.285 -1.332 1.00 0.00 O ATOM 180 CB TYR A 13 -2.568 1.467 -1.735 1.00 0.00 C ATOM 181 CG TYR A 13 -2.461 0.455 -0.618 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.109 0.655 0.508 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.703 -0.623 -0.769 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.016 -0.209 1.536 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.604 -1.545 0.174 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.258 -1.327 1.360 1.00 0.00 C ATOM 187 OH TYR A 13 -2.162 -2.252 2.376 1.00 0.00 O ATOM 0 H TYR A 13 -2.615 1.498 -4.182 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.349 0.414 -2.310 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.730 1.332 -2.418 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.479 2.469 -1.316 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.730 1.532 0.611 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.151 -0.751 -1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.526 -0.022 2.470 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.025 -2.443 0.015 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.948 -2.837 2.361 1.00 0.00 H new ATOM 197 N ASN A 14 -4.560 3.684 -2.642 1.00 0.00 N ATOM 198 CA ASN A 14 -5.390 4.840 -2.337 1.00 0.00 C ATOM 199 C ASN A 14 -6.760 4.719 -2.989 1.00 0.00 C ATOM 200 O ASN A 14 -7.783 4.999 -2.366 1.00 0.00 O ATOM 201 CB ASN A 14 -4.700 6.122 -2.796 1.00 0.00 C ATOM 202 CG ASN A 14 -4.257 6.990 -1.636 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.959 7.919 -1.232 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.081 6.696 -1.097 1.00 0.00 N ATOM 0 H ASN A 14 -3.792 3.872 -3.286 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.531 4.879 -1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.833 5.866 -3.406 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.380 6.689 -3.431 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.725 7.248 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.532 5.918 -1.463 1.00 0.00 H new ATOM 211 N THR A 15 -6.781 4.278 -4.241 1.00 0.00 N ATOM 212 CA THR A 15 -8.037 4.108 -4.966 1.00 0.00 C ATOM 213 C THR A 15 -8.955 3.168 -4.202 1.00 0.00 C ATOM 214 O THR A 15 -10.174 3.326 -4.201 1.00 0.00 O ATOM 215 CB THR A 15 -7.777 3.567 -6.371 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.919 4.425 -7.086 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.040 3.383 -7.185 1.00 0.00 C ATOM 0 H THR A 15 -5.947 4.032 -4.775 1.00 0.00 H new ATOM 0 HA THR A 15 -8.521 5.080 -5.056 1.00 0.00 H new ATOM 0 HB THR A 15 -7.318 2.589 -6.225 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.994 4.115 -6.993 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.784 2.996 -8.171 1.00 0.00 H new ATOM 0 HG22 THR A 15 -9.700 2.678 -6.679 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.547 4.342 -7.291 1.00 0.00 H new ATOM 225 N CYS A 16 -8.355 2.191 -3.539 1.00 0.00 N ATOM 226 CA CYS A 16 -9.095 1.219 -2.756 1.00 0.00 C ATOM 227 C CYS A 16 -9.465 1.791 -1.397 1.00 0.00 C ATOM 228 O CYS A 16 -10.642 1.899 -1.052 1.00 0.00 O ATOM 229 CB CYS A 16 -8.264 0.001 -2.598 1.00 0.00 C ATOM 230 SG CYS A 16 -8.266 -0.744 -0.942 1.00 0.00 S ATOM 0 H CYS A 16 -7.345 2.052 -3.530 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.021 0.967 -3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.608 -0.746 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.236 0.248 -2.864 1.00 0.00 H new ATOM 235 N ARG A 17 -8.448 2.175 -0.629 1.00 0.00 N ATOM 236 CA ARG A 17 -8.667 2.744 0.649 1.00 0.00 C ATOM 237 C ARG A 17 -9.678 3.880 0.614 1.00 0.00 C ATOM 238 O ARG A 17 -10.657 3.888 1.314 1.00 0.00 O ATOM 239 CB ARG A 17 -7.347 3.245 1.187 1.00 0.00 C ATOM 240 CG ARG A 17 -6.778 2.339 2.278 1.00 0.00 C ATOM 241 CD ARG A 17 -6.948 2.963 3.657 1.00 0.00 C ATOM 242 NE ARG A 17 -8.288 3.508 3.858 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.643 4.228 4.915 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.764 4.492 5.878 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.881 4.688 5.026 1.00 0.00 N ATOM 0 H ARG A 17 -7.467 2.091 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.082 1.973 1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.630 3.319 0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.479 4.250 1.587 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.280 1.372 2.249 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.721 2.155 2.087 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.745 2.212 4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.212 3.757 3.787 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.993 3.324 3.144 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.809 4.140 5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.045 5.046 6.687 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.566 4.489 4.297 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.149 5.241 5.840 1.00 0.00 H new ATOM 259 N PHE A 18 -9.447 4.835 -0.236 1.00 0.00 N ATOM 260 CA PHE A 18 -10.343 5.962 -0.392 1.00 0.00 C ATOM 261 C PHE A 18 -11.603 5.531 -1.125 1.00 0.00 C ATOM 262 O PHE A 18 -12.601 6.243 -1.132 1.00 0.00 O ATOM 263 CB PHE A 18 -9.648 7.099 -1.148 1.00 0.00 C ATOM 264 CG PHE A 18 -8.597 7.800 -0.344 1.00 0.00 C ATOM 265 CD1 PHE A 18 -7.541 7.091 0.183 1.00 0.00 C ATOM 266 CD2 PHE A 18 -8.664 9.169 -0.142 1.00 0.00 C ATOM 267 CE1 PHE A 18 -6.578 7.725 0.915 1.00 0.00 C ATOM 268 CE2 PHE A 18 -7.691 9.814 0.574 1.00 0.00 C ATOM 269 CZ PHE A 18 -6.653 9.091 1.111 1.00 0.00 C ATOM 0 H PHE A 18 -8.631 4.863 -0.847 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.620 6.326 0.597 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.193 6.697 -2.053 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.397 7.825 -1.463 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.474 6.026 0.016 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.490 9.732 -0.552 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.761 7.161 1.339 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.739 10.884 0.716 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.892 9.593 1.689 1.00 0.00 H new ATOM 279 N GLY A 19 -11.547 4.346 -1.739 1.00 0.00 N ATOM 280 CA GLY A 19 -12.691 3.841 -2.454 1.00 0.00 C ATOM 281 C GLY A 19 -13.680 3.149 -1.534 1.00 0.00 C ATOM 282 O GLY A 19 -14.866 3.054 -1.840 1.00 0.00 O ATOM 0 H GLY A 19 -10.729 3.737 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.189 4.663 -2.968 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.359 3.141 -3.221 1.00 0.00 H new ATOM 286 N GLY A 20 -13.181 2.669 -0.394 1.00 0.00 N ATOM 287 CA GLY A 20 -14.035 1.991 0.525 1.00 0.00 C ATOM 288 C GLY A 20 -13.585 0.596 0.785 1.00 0.00 C ATOM 289 O GLY A 20 -14.411 -0.242 0.947 1.00 0.00 O ATOM 0 H GLY A 20 -12.205 2.745 -0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.066 2.542 1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.051 1.976 0.131 1.00 0.00 H new ATOM 293 N GLY A 21 -12.272 0.388 0.801 1.00 0.00 N ATOM 294 CA GLY A 21 -11.747 -0.882 1.022 1.00 0.00 C ATOM 295 C GLY A 21 -11.142 -1.028 2.406 1.00 0.00 C ATOM 296 O GLY A 21 -11.615 -0.416 3.365 1.00 0.00 O ATOM 0 H GLY A 21 -11.574 1.118 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.534 -1.625 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.985 -1.092 0.272 1.00 0.00 H new ATOM 300 N SER A 22 -10.095 -1.833 2.508 1.00 0.00 N ATOM 301 CA SER A 22 -9.413 -2.067 3.774 1.00 0.00 C ATOM 302 C SER A 22 -7.899 -2.127 3.560 1.00 0.00 C ATOM 303 O SER A 22 -7.360 -1.415 2.709 1.00 0.00 O ATOM 304 CB SER A 22 -9.926 -3.365 4.408 1.00 0.00 C ATOM 305 OG SER A 22 -9.734 -3.361 5.813 1.00 0.00 O ATOM 0 H SER A 22 -9.695 -2.341 1.719 1.00 0.00 H new ATOM 0 HA SER A 22 -9.626 -1.241 4.452 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.986 -3.488 4.184 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.406 -4.217 3.970 1.00 0.00 H new ATOM 0 HG SER A 22 -10.072 -4.200 6.192 1.00 0.00 H new ATOM 311 N ARG A 23 -7.210 -2.964 4.330 1.00 0.00 N ATOM 312 CA ARG A 23 -5.778 -3.100 4.206 1.00 0.00 C ATOM 313 C ARG A 23 -5.413 -4.374 3.461 1.00 0.00 C ATOM 314 O ARG A 23 -4.539 -4.358 2.590 1.00 0.00 O ATOM 315 CB ARG A 23 -5.126 -3.079 5.591 1.00 0.00 C ATOM 316 CG ARG A 23 -3.946 -2.130 5.687 1.00 0.00 C ATOM 317 CD ARG A 23 -4.296 -0.705 5.255 1.00 0.00 C ATOM 318 NE ARG A 23 -5.722 -0.507 4.996 1.00 0.00 N ATOM 319 CZ ARG A 23 -6.598 -0.143 5.917 1.00 0.00 C ATOM 320 NH1 ARG A 23 -6.219 -0.009 7.179 1.00 0.00 N ATOM 321 NH2 ARG A 23 -7.857 0.067 5.584 1.00 0.00 N ATOM 0 H ARG A 23 -7.630 -3.556 5.046 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.401 -2.256 3.628 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.873 -2.794 6.332 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.794 -4.086 5.844 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.581 -2.114 6.714 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.133 -2.504 5.065 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.976 -0.010 6.031 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.734 -0.458 4.354 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.061 -0.659 4.046 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.250 -0.187 7.442 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.896 0.272 7.888 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.155 -0.051 4.616 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.533 0.348 6.295 1.00 0.00 H new ATOM 335 N GLN A 24 -6.087 -5.464 3.791 1.00 0.00 N ATOM 336 CA GLN A 24 -5.835 -6.734 3.128 1.00 0.00 C ATOM 337 C GLN A 24 -6.335 -6.655 1.693 1.00 0.00 C ATOM 338 O GLN A 24 -5.648 -7.074 0.759 1.00 0.00 O ATOM 339 CB GLN A 24 -6.506 -7.883 3.876 1.00 0.00 C ATOM 340 CG GLN A 24 -5.534 -8.760 4.642 1.00 0.00 C ATOM 341 CD GLN A 24 -5.994 -10.201 4.735 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.981 -10.589 4.103 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.287 -10.997 5.529 1.00 0.00 N ATOM 0 H GLN A 24 -6.809 -5.496 4.510 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.763 -6.930 3.125 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.239 -7.474 4.572 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.053 -8.499 3.163 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.559 -8.725 4.156 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.404 -8.359 5.647 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.479 -10.629 6.031 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.552 -11.976 5.637 1.00 0.00 H new ATOM 352 N VAL A 25 -7.531 -6.105 1.524 1.00 0.00 N ATOM 353 CA VAL A 25 -8.115 -5.950 0.215 1.00 0.00 C ATOM 354 C VAL A 25 -7.267 -5.017 -0.550 1.00 0.00 C ATOM 355 O VAL A 25 -6.997 -5.276 -1.719 1.00 0.00 O ATOM 356 CB VAL A 25 -9.556 -5.406 0.288 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.216 -5.458 -0.998 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.367 -6.187 1.310 1.00 0.00 C ATOM 0 H VAL A 25 -8.112 -5.760 2.288 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.166 -6.925 -0.270 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.492 -4.362 0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.229 -5.066 -0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.660 -4.857 -1.717 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.258 -6.491 -1.344 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.382 -5.790 1.349 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.399 -7.238 1.023 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.903 -6.093 2.292 1.00 0.00 H new ATOM 368 N CYS A 26 -6.824 -3.930 0.048 1.00 0.00 N ATOM 369 CA CYS A 26 -5.977 -2.967 -0.596 1.00 0.00 C ATOM 370 C CYS A 26 -4.668 -3.633 -0.991 1.00 0.00 C ATOM 371 O CYS A 26 -4.167 -3.441 -2.102 1.00 0.00 O ATOM 372 CB CYS A 26 -5.696 -1.778 0.262 1.00 0.00 C ATOM 373 SG CYS A 26 -6.465 -0.209 -0.176 1.00 0.00 S ATOM 0 H CYS A 26 -7.051 -3.694 1.014 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.507 -2.606 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.998 -2.024 1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.617 -1.627 0.277 1.00 0.00 H new ATOM 378 N ALA A 27 -4.132 -4.428 -0.076 1.00 0.00 N ATOM 379 CA ALA A 27 -2.888 -5.144 -0.324 1.00 0.00 C ATOM 380 C ALA A 27 -3.012 -6.060 -1.527 1.00 0.00 C ATOM 381 O ALA A 27 -2.117 -6.132 -2.367 1.00 0.00 O ATOM 382 CB ALA A 27 -2.468 -5.930 0.827 1.00 0.00 C ATOM 0 H ALA A 27 -4.539 -4.594 0.845 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.133 -4.383 -0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.536 -6.446 0.595 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.315 -5.271 1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.238 -6.663 1.068 1.00 0.00 H new ATOM 388 N SER A 28 -4.141 -6.744 -1.617 1.00 0.00 N ATOM 389 CA SER A 28 -4.395 -7.641 -2.722 1.00 0.00 C ATOM 390 C SER A 28 -4.753 -6.859 -3.985 1.00 0.00 C ATOM 391 O SER A 28 -4.839 -7.429 -5.073 1.00 0.00 O ATOM 392 CB SER A 28 -5.524 -8.616 -2.378 1.00 0.00 C ATOM 393 OG SER A 28 -5.111 -9.543 -1.386 1.00 0.00 O ATOM 0 H SER A 28 -4.896 -6.692 -0.933 1.00 0.00 H new ATOM 0 HA SER A 28 -3.483 -8.208 -2.908 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.393 -8.061 -2.023 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.833 -9.152 -3.276 1.00 0.00 H new ATOM 0 HG SER A 28 -5.849 -10.154 -1.182 1.00 0.00 H new ATOM 399 N LEU A 29 -4.955 -5.550 -3.839 1.00 0.00 N ATOM 400 CA LEU A 29 -5.294 -4.698 -4.966 1.00 0.00 C ATOM 401 C LEU A 29 -4.043 -4.080 -5.572 1.00 0.00 C ATOM 402 O LEU A 29 -3.967 -3.887 -6.791 1.00 0.00 O ATOM 403 CB LEU A 29 -6.267 -3.600 -4.525 1.00 0.00 C ATOM 404 CG LEU A 29 -7.697 -3.754 -5.047 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.561 -4.470 -4.028 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.289 -2.389 -5.387 1.00 0.00 C ATOM 0 H LEU A 29 -4.888 -5.060 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.775 -5.312 -5.727 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.295 -3.576 -3.436 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.878 -2.637 -4.855 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.670 -4.355 -5.956 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.574 -4.570 -4.417 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.148 -5.459 -3.832 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.583 -3.896 -3.102 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.306 -2.516 -5.757 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.303 -1.766 -4.493 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.681 -1.910 -6.154 1.00 0.00 H new ATOM 418 N SER A 30 -3.063 -3.776 -4.730 1.00 0.00 N ATOM 419 CA SER A 30 -1.817 -3.181 -5.192 1.00 0.00 C ATOM 420 C SER A 30 -0.658 -4.176 -5.107 1.00 0.00 C ATOM 421 O SER A 30 0.347 -3.911 -5.619 1.00 0.00 O ATOM 422 CB SER A 30 -1.499 -1.928 -4.374 1.00 0.00 C ATOM 423 OG SER A 30 -2.682 -1.272 -3.957 1.00 0.00 O ATOM 0 H SER A 30 -3.108 -3.932 -3.723 1.00 0.00 H new ATOM 0 HA SER A 30 -1.943 -2.904 -6.239 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.906 -2.202 -3.502 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.893 -1.246 -4.970 1.00 0.00 H new ATOM 0 HG SER A 30 -2.597 -1.012 -3.016 1.00 0.00 H new ATOM 429 N GLY A 31 -0.897 -5.321 -4.472 1.00 0.00 N ATOM 430 CA GLY A 31 0.055 -6.326 -4.345 1.00 0.00 C ATOM 431 C GLY A 31 1.224 -5.877 -3.494 1.00 0.00 C ATOM 432 O GLY A 31 2.325 -6.425 -3.592 1.00 0.00 O ATOM 0 H GLY A 31 -1.791 -5.543 -4.035 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.403 -7.209 -3.899 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.413 -6.617 -5.333 1.00 0.00 H new ATOM 436 N CYS A 32 0.992 -4.887 -2.636 1.00 0.00 N ATOM 437 CA CYS A 32 2.031 -4.366 -1.765 1.00 0.00 C ATOM 438 C CYS A 32 2.108 -5.164 -0.474 1.00 0.00 C ATOM 439 O CYS A 32 1.286 -6.041 -0.268 1.00 0.00 O ATOM 440 CB CYS A 32 1.780 -2.900 -1.441 1.00 0.00 C ATOM 441 SG CYS A 32 1.522 -1.847 -2.909 1.00 0.00 S ATOM 0 H CYS A 32 0.086 -4.430 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 32 2.980 -4.457 -2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.905 -2.826 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.627 -2.514 -0.874 1.00 0.00 H new ATOM 446 N LYS A 33 3.111 -4.844 0.244 1.00 0.00 N ATOM 447 CA LYS A 33 3.320 -5.517 1.520 1.00 0.00 C ATOM 448 C LYS A 33 2.870 -4.640 2.685 1.00 0.00 C ATOM 449 O LYS A 33 3.046 -3.421 2.654 1.00 0.00 O ATOM 450 CB LYS A 33 4.783 -5.894 1.686 1.00 0.00 C ATOM 451 CG LYS A 33 5.082 -6.650 2.971 1.00 0.00 C ATOM 452 CD LYS A 33 6.476 -6.331 3.493 1.00 0.00 C ATOM 453 CE LYS A 33 6.619 -4.852 3.830 1.00 0.00 C ATOM 454 NZ LYS A 33 6.842 -4.641 5.287 1.00 0.00 N ATOM 0 H LYS A 33 3.805 -4.137 0.001 1.00 0.00 H new ATOM 0 HA LYS A 33 2.716 -6.425 1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.089 -6.505 0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.387 -4.987 1.661 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.341 -6.392 3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.995 -7.722 2.793 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.679 -6.929 4.381 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.219 -6.609 2.745 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.452 -4.429 3.269 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.721 -4.319 3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.385 -3.766 5.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.925 -4.564 5.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.373 -5.446 5.677 1.00 0.00 H new ATOM 468 N ILE A 34 2.286 -5.262 3.703 1.00 0.00 N ATOM 469 CA ILE A 34 1.805 -4.533 4.868 1.00 0.00 C ATOM 470 C ILE A 34 2.858 -4.499 5.977 1.00 0.00 C ATOM 471 O ILE A 34 3.301 -5.543 6.459 1.00 0.00 O ATOM 472 CB ILE A 34 0.512 -5.166 5.432 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.367 -5.515 4.294 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.057 -4.221 6.421 1.00 0.00 C ATOM 475 CD1 ILE A 34 -0.731 -4.331 3.428 1.00 0.00 C ATOM 0 H ILE A 34 2.135 -6.270 3.744 1.00 0.00 H new ATOM 0 HA ILE A 34 1.596 -3.516 4.536 1.00 0.00 H new ATOM 0 HB ILE A 34 0.675 -6.100 5.969 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.129 -6.266 3.679 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.281 -5.969 4.677 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.973 -4.639 6.839 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.664 -4.054 7.221 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.281 -3.273 5.931 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.377 -4.660 2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.255 -3.588 4.029 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.176 -3.889 3.016 1.00 0.00 H new ATOM 487 N ILE A 35 3.248 -3.292 6.376 1.00 0.00 N ATOM 488 CA ILE A 35 4.245 -3.120 7.432 1.00 0.00 C ATOM 489 C ILE A 35 3.590 -2.653 8.725 1.00 0.00 C ATOM 490 O ILE A 35 2.656 -1.846 8.707 1.00 0.00 O ATOM 491 CB ILE A 35 5.332 -2.108 7.012 1.00 0.00 C ATOM 492 CG1 ILE A 35 6.443 -2.055 8.068 1.00 0.00 C ATOM 493 CG2 ILE A 35 4.727 -0.775 6.799 1.00 0.00 C ATOM 494 CD1 ILE A 35 7.678 -2.850 7.688 1.00 0.00 C ATOM 0 H ILE A 35 2.891 -2.420 5.986 1.00 0.00 H new ATOM 0 HA ILE A 35 4.713 -4.090 7.599 1.00 0.00 H new ATOM 0 HB ILE A 35 5.780 -2.430 6.072 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.727 -1.016 8.234 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.053 -2.434 9.013 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.501 -0.067 6.503 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.974 -0.839 6.014 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.259 -0.436 7.723 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.422 -2.768 8.480 1.00 0.00 H new ATOM 0 HD12 ILE A 35 7.409 -3.897 7.551 1.00 0.00 H new ATOM 0 HD13 ILE A 35 8.092 -2.457 6.759 1.00 0.00 H new ATOM 506 N SER A 36 4.091 -3.158 9.849 1.00 0.00 N ATOM 507 CA SER A 36 3.554 -2.787 11.156 1.00 0.00 C ATOM 508 C SER A 36 4.382 -1.708 11.790 1.00 0.00 C ATOM 509 O SER A 36 4.539 -1.669 13.009 1.00 0.00 O ATOM 510 CB SER A 36 3.513 -4.008 12.079 1.00 0.00 C ATOM 511 OG SER A 36 2.364 -3.991 12.904 1.00 0.00 O ATOM 0 H SER A 36 4.864 -3.822 9.882 1.00 0.00 H new ATOM 0 HA SER A 36 2.542 -2.410 11.008 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.520 -4.919 11.481 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.409 -4.027 12.700 1.00 0.00 H new ATOM 0 HG SER A 36 2.364 -4.783 13.481 1.00 0.00 H new ATOM 517 N ALA A 37 4.916 -0.842 10.950 1.00 0.00 N ATOM 518 CA ALA A 37 5.735 0.237 11.429 1.00 0.00 C ATOM 519 C ALA A 37 5.971 1.255 10.325 1.00 0.00 C ATOM 520 O ALA A 37 5.426 1.134 9.224 1.00 0.00 O ATOM 521 CB ALA A 37 7.060 -0.260 11.966 1.00 0.00 C ATOM 0 H ALA A 37 4.794 -0.870 9.938 1.00 0.00 H new ATOM 0 HA ALA A 37 5.199 0.714 12.249 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.650 0.586 12.318 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.883 -0.948 12.793 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.603 -0.776 11.174 1.00 0.00 H new ATOM 527 N SER A 38 6.780 2.262 10.621 1.00 0.00 N ATOM 528 CA SER A 38 7.084 3.310 9.659 1.00 0.00 C ATOM 529 C SER A 38 8.381 3.014 8.912 1.00 0.00 C ATOM 530 O SER A 38 9.066 3.927 8.454 1.00 0.00 O ATOM 531 CB SER A 38 7.186 4.665 10.363 1.00 0.00 C ATOM 532 OG SER A 38 6.315 4.723 11.481 1.00 0.00 O ATOM 0 H SER A 38 7.239 2.375 11.525 1.00 0.00 H new ATOM 0 HA SER A 38 6.271 3.343 8.934 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.213 4.834 10.688 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.938 5.463 9.663 1.00 0.00 H new ATOM 0 HG SER A 38 6.399 5.597 11.916 1.00 0.00 H new ATOM 538 N THR A 39 8.718 1.732 8.790 1.00 0.00 N ATOM 539 CA THR A 39 9.931 1.322 8.093 1.00 0.00 C ATOM 540 C THR A 39 9.641 0.176 7.130 1.00 0.00 C ATOM 541 O THR A 39 8.551 -0.372 7.144 1.00 0.00 O ATOM 542 CB THR A 39 10.998 0.897 9.104 1.00 0.00 C ATOM 543 OG1 THR A 39 10.971 1.738 10.243 1.00 0.00 O ATOM 544 CG2 THR A 39 12.405 0.934 8.544 1.00 0.00 C ATOM 0 H THR A 39 8.167 0.960 9.166 1.00 0.00 H new ATOM 0 HA THR A 39 10.300 2.171 7.517 1.00 0.00 H new ATOM 0 HB THR A 39 10.754 -0.133 9.364 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.659 1.450 10.879 1.00 0.00 H new ATOM 0 HG21 THR A 39 13.111 0.621 9.313 1.00 0.00 H new ATOM 0 HG22 THR A 39 12.475 0.259 7.691 1.00 0.00 H new ATOM 0 HG23 THR A 39 12.643 1.949 8.224 1.00 0.00 H new ATOM 552 N CYS A 40 10.625 -0.128 6.293 1.00 0.00 N ATOM 553 CA CYS A 40 10.471 -1.186 5.329 1.00 0.00 C ATOM 554 C CYS A 40 11.824 -1.599 4.765 1.00 0.00 C ATOM 555 O CYS A 40 12.672 -0.768 4.471 1.00 0.00 O ATOM 556 CB CYS A 40 9.546 -0.752 4.189 1.00 0.00 C ATOM 557 SG CYS A 40 8.297 -1.951 3.732 1.00 0.00 S ATOM 0 H CYS A 40 11.528 0.345 6.269 1.00 0.00 H new ATOM 0 HA CYS A 40 10.024 -2.040 5.838 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.050 0.175 4.476 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.154 -0.530 3.312 1.00 0.00 H new ATOM 562 N PRO A 41 12.058 -2.884 4.607 1.00 0.00 N ATOM 563 CA PRO A 41 13.320 -3.410 4.074 1.00 0.00 C ATOM 564 C PRO A 41 13.580 -2.941 2.644 1.00 0.00 C ATOM 565 O PRO A 41 12.980 -1.976 2.176 1.00 0.00 O ATOM 566 CB PRO A 41 13.130 -4.933 4.121 1.00 0.00 C ATOM 567 CG PRO A 41 11.652 -5.139 4.181 1.00 0.00 C ATOM 568 CD PRO A 41 11.099 -3.960 4.927 1.00 0.00 C ATOM 0 HA PRO A 41 14.180 -3.065 4.648 1.00 0.00 H new ATOM 0 HB2 PRO A 41 13.559 -5.411 3.241 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.624 -5.365 4.991 1.00 0.00 H new ATOM 0 HG2 PRO A 41 11.226 -5.202 3.180 1.00 0.00 H new ATOM 0 HG3 PRO A 41 11.409 -6.072 4.690 1.00 0.00 H new ATOM 0 HD2 PRO A 41 10.090 -3.712 4.598 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.048 -4.149 5.999 1.00 0.00 H new ATOM 576 N SER A 42 14.475 -3.640 1.957 1.00 0.00 N ATOM 577 CA SER A 42 14.815 -3.305 0.576 1.00 0.00 C ATOM 578 C SER A 42 13.792 -3.890 -0.362 1.00 0.00 C ATOM 579 O SER A 42 14.154 -4.478 -1.336 1.00 0.00 O ATOM 580 CB SER A 42 16.218 -3.814 0.231 1.00 0.00 C ATOM 581 OG SER A 42 16.862 -2.954 -0.649 1.00 0.00 O ATOM 0 H SER A 42 14.980 -4.443 2.332 1.00 0.00 H new ATOM 0 HA SER A 42 14.810 -2.221 0.465 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.806 -3.913 1.143 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.149 -4.807 -0.212 1.00 0.00 H new ATOM 0 HG SER A 42 17.756 -3.302 -0.851 1.00 0.00 H new ATOM 587 N ASP A 43 12.519 -3.734 -0.039 1.00 0.00 N ATOM 588 CA ASP A 43 11.438 -4.242 -0.793 1.00 0.00 C ATOM 589 C ASP A 43 10.624 -3.094 -1.372 1.00 0.00 C ATOM 590 O ASP A 43 9.399 -3.069 -1.273 1.00 0.00 O ATOM 591 CB ASP A 43 10.534 -5.167 -0.046 1.00 0.00 C ATOM 592 CG ASP A 43 9.953 -4.489 1.159 1.00 0.00 C ATOM 593 OD1 ASP A 43 10.620 -3.588 1.708 1.00 0.00 O ATOM 594 OD2 ASP A 43 8.831 -4.854 1.564 1.00 0.00 O ATOM 0 H ASP A 43 12.222 -3.226 0.794 1.00 0.00 H new ATOM 0 HA ASP A 43 11.891 -4.840 -1.583 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.731 -5.505 -0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.088 -6.054 0.262 1.00 0.00 H new ATOM 599 N TYR A 44 11.323 -2.137 -1.977 1.00 0.00 N ATOM 600 CA TYR A 44 10.691 -0.964 -2.581 1.00 0.00 C ATOM 601 C TYR A 44 9.666 -0.380 -1.642 1.00 0.00 C ATOM 602 O TYR A 44 8.469 -0.656 -1.724 1.00 0.00 O ATOM 603 CB TYR A 44 10.021 -1.323 -3.912 1.00 0.00 C ATOM 604 CG TYR A 44 9.448 -2.723 -3.973 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.249 -3.808 -4.325 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.111 -2.972 -3.675 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.733 -5.084 -4.379 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.594 -4.246 -3.727 1.00 0.00 C ATOM 609 CZ TYR A 44 8.406 -5.303 -4.082 1.00 0.00 C ATOM 610 OH TYR A 44 7.892 -6.576 -4.137 1.00 0.00 O ATOM 0 H TYR A 44 12.339 -2.151 -2.063 1.00 0.00 H new ATOM 0 HA TYR A 44 11.470 -0.226 -2.771 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.221 -0.609 -4.105 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.751 -1.208 -4.713 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.291 -3.646 -4.559 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.468 -2.150 -3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.369 -5.913 -4.654 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.554 -4.418 -3.490 1.00 0.00 H new ATOM 0 HH TYR A 44 6.942 -6.556 -3.898 1.00 0.00 H new ATOM 620 N PRO A 45 10.130 0.454 -0.731 1.00 0.00 N ATOM 621 CA PRO A 45 9.257 1.132 0.152 1.00 0.00 C ATOM 622 C PRO A 45 8.538 2.331 -0.388 1.00 0.00 C ATOM 623 O PRO A 45 8.631 3.442 0.098 1.00 0.00 O ATOM 624 CB PRO A 45 10.232 1.591 1.231 1.00 0.00 C ATOM 625 CG PRO A 45 11.506 1.841 0.501 1.00 0.00 C ATOM 626 CD PRO A 45 11.542 0.849 -0.562 1.00 0.00 C ATOM 0 HA PRO A 45 8.437 0.476 0.444 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.877 2.493 1.729 1.00 0.00 H new ATOM 0 HB3 PRO A 45 10.359 0.830 2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.535 2.852 0.096 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.365 1.738 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.953 1.265 -1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 45 12.165 -0.003 -0.291 1.00 0.00 H new ATOM 634 N LYS A 46 7.831 2.099 -1.475 1.00 0.00 N ATOM 635 CA LYS A 46 7.108 3.167 -2.152 1.00 0.00 C ATOM 636 C LYS A 46 5.602 2.953 -2.035 1.00 0.00 C ATOM 637 O LYS A 46 4.862 3.417 -2.932 1.00 0.00 O ATOM 638 CB LYS A 46 7.518 3.244 -3.622 1.00 0.00 C ATOM 639 CG LYS A 46 8.432 4.418 -3.932 1.00 0.00 C ATOM 640 CD LYS A 46 8.092 5.049 -5.270 1.00 0.00 C ATOM 641 CE LYS A 46 9.087 4.647 -6.349 1.00 0.00 C ATOM 642 NZ LYS A 46 8.842 5.368 -7.629 1.00 0.00 N ATOM 643 OXT LYS A 46 5.164 2.326 -1.047 1.00 0.00 O ATOM 0 H LYS A 46 7.739 1.182 -1.912 1.00 0.00 H new ATOM 0 HA LYS A 46 7.363 4.111 -1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.021 2.318 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.622 3.318 -4.238 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.346 5.166 -3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.469 4.081 -3.940 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.088 4.748 -5.570 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.083 6.134 -5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.100 4.855 -6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.022 3.572 -6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.943 4.706 -8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.880 5.762 -7.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.532 6.140 -7.730 1.00 0.00 H new TER 657 LYS A 46