USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 265 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 GLU N :NH3+ -120:sc= -0.27 (180deg=-5.41!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN :FLIP amide:sc= -3.68! C(o=-7.6!,f=-3.7!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -110:sc= -5.59! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.395 USER MOD Single : A 33 ASN : amide:sc= -23.9! C(o=-24!,f=-40!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN :FLIP amide:sc= -29.9! C(o=-34!,f=-30!) USER MOD Single : A 44 HIS : no HD1:sc= -51.1! C(o=-51!,f=-51!) USER MOD Single : A 45 LYS NZ :NH3+ -150:sc= -0.0409 (180deg=-0.85) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 8.170 -2.647 -3.726 1.00 0.00 N ATOM 2 CA GLU A 1 8.567 -3.877 -3.062 1.00 0.00 C ATOM 3 C GLU A 1 10.092 -4.005 -3.049 1.00 0.00 C ATOM 4 O GLU A 1 10.662 -4.769 -3.828 1.00 0.00 O ATOM 5 CB GLU A 1 7.921 -5.094 -3.728 1.00 0.00 C ATOM 6 CG GLU A 1 8.283 -5.163 -5.212 1.00 0.00 C ATOM 7 CD GLU A 1 8.704 -6.578 -5.610 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.853 -7.392 -5.999 1.00 0.00 O ATOM 9 OE2 GLU A 1 9.966 -6.822 -5.503 1.00 0.00 O ATOM 0 H1 GLU A 1 7.632 -2.053 -3.063 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.018 -2.134 -4.042 1.00 0.00 H new ATOM 0 H3 GLU A 1 7.576 -2.873 -4.549 1.00 0.00 H new ATOM 0 HA GLU A 1 8.216 -3.839 -2.031 1.00 0.00 H new ATOM 0 HB2 GLU A 1 8.250 -6.004 -3.227 1.00 0.00 H new ATOM 0 HB3 GLU A 1 6.838 -5.042 -3.616 1.00 0.00 H new ATOM 0 HG2 GLU A 1 7.429 -4.852 -5.813 1.00 0.00 H new ATOM 0 HG3 GLU A 1 9.093 -4.466 -5.425 1.00 0.00 H new ATOM 15 N CYS A 2 10.711 -3.245 -2.156 1.00 0.00 N ATOM 16 CA CYS A 2 12.158 -3.265 -2.032 1.00 0.00 C ATOM 17 C CYS A 2 12.634 -4.711 -2.183 1.00 0.00 C ATOM 18 O CYS A 2 13.580 -4.982 -2.921 1.00 0.00 O ATOM 19 CB CYS A 2 12.620 -2.646 -0.711 1.00 0.00 C ATOM 20 SG CYS A 2 14.201 -1.729 -0.805 1.00 0.00 S ATOM 0 H CYS A 2 10.236 -2.612 -1.512 1.00 0.00 H new ATOM 0 HA CYS A 2 12.602 -2.655 -2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.844 -1.969 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.719 -3.439 0.030 1.00 0.00 H new ATOM 24 N GLU A 3 11.957 -5.601 -1.473 1.00 0.00 N ATOM 25 CA GLU A 3 12.299 -7.012 -1.519 1.00 0.00 C ATOM 26 C GLU A 3 11.363 -7.815 -0.614 1.00 0.00 C ATOM 27 O GLU A 3 11.816 -8.638 0.180 1.00 0.00 O ATOM 28 CB GLU A 3 13.762 -7.234 -1.130 1.00 0.00 C ATOM 29 CG GLU A 3 14.621 -7.520 -2.364 1.00 0.00 C ATOM 30 CD GLU A 3 14.857 -9.023 -2.531 1.00 0.00 C ATOM 31 OE1 GLU A 3 14.669 -9.790 -1.576 1.00 0.00 O ATOM 32 OE2 GLU A 3 15.249 -9.385 -3.706 1.00 0.00 O ATOM 0 H GLU A 3 11.173 -5.372 -0.862 1.00 0.00 H new ATOM 0 HA GLU A 3 12.172 -7.364 -2.543 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.143 -6.352 -0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.834 -8.068 -0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.130 -7.124 -3.253 1.00 0.00 H new ATOM 0 HG3 GLU A 3 15.578 -7.006 -2.273 1.00 0.00 H new ATOM 38 N SER A 4 10.074 -7.548 -0.764 1.00 0.00 N ATOM 39 CA SER A 4 9.070 -8.235 0.030 1.00 0.00 C ATOM 40 C SER A 4 8.695 -7.388 1.247 1.00 0.00 C ATOM 41 O SER A 4 7.564 -6.914 1.353 1.00 0.00 O ATOM 42 CB SER A 4 9.568 -9.612 0.476 1.00 0.00 C ATOM 43 OG SER A 4 8.492 -10.506 0.747 1.00 0.00 O ATOM 0 H SER A 4 9.702 -6.865 -1.424 1.00 0.00 H new ATOM 0 HA SER A 4 8.185 -8.381 -0.590 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.205 -10.036 -0.300 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.183 -9.503 1.369 1.00 0.00 H new ATOM 0 HG SER A 4 8.851 -11.374 1.027 1.00 0.00 H new ATOM 48 N GLY A 5 9.664 -7.222 2.135 1.00 0.00 N ATOM 49 CA GLY A 5 9.449 -6.441 3.340 1.00 0.00 C ATOM 50 C GLY A 5 8.561 -5.227 3.056 1.00 0.00 C ATOM 51 O GLY A 5 8.879 -4.410 2.193 1.00 0.00 O ATOM 0 H GLY A 5 10.601 -7.616 2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.985 -7.065 4.104 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.408 -6.109 3.739 1.00 0.00 H new ATOM 55 N PRO A 6 7.438 -5.146 3.817 1.00 0.00 N ATOM 56 CA PRO A 6 6.502 -4.046 3.656 1.00 0.00 C ATOM 57 C PRO A 6 7.055 -2.760 4.272 1.00 0.00 C ATOM 58 O PRO A 6 8.073 -2.786 4.962 1.00 0.00 O ATOM 59 CB PRO A 6 5.219 -4.520 4.319 1.00 0.00 C ATOM 60 CG PRO A 6 5.621 -5.669 5.230 1.00 0.00 C ATOM 61 CD PRO A 6 7.029 -6.095 4.848 1.00 0.00 C ATOM 0 HA PRO A 6 6.324 -3.795 2.610 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.753 -3.715 4.888 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.493 -4.847 3.575 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.586 -5.359 6.274 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.927 -6.503 5.122 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.700 -6.060 5.707 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.045 -7.118 4.473 1.00 0.00 H new ATOM 66 N CYS A 7 6.358 -1.666 4.003 1.00 0.00 N ATOM 67 CA CYS A 7 6.767 -0.372 4.523 1.00 0.00 C ATOM 68 C CYS A 7 7.945 0.132 3.687 1.00 0.00 C ATOM 69 O CYS A 7 9.048 0.305 4.203 1.00 0.00 O ATOM 70 CB CYS A 7 7.114 -0.445 6.012 1.00 0.00 C ATOM 71 SG CYS A 7 5.691 -0.226 7.143 1.00 0.00 S ATOM 0 H CYS A 7 5.513 -1.649 3.432 1.00 0.00 H new ATOM 0 HA CYS A 7 5.939 0.333 4.444 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.577 -1.410 6.216 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.859 0.319 6.235 1.00 0.00 H new ATOM 75 N CYS A 8 7.672 0.354 2.410 1.00 0.00 N ATOM 76 CA CYS A 8 8.695 0.834 1.497 1.00 0.00 C ATOM 77 C CYS A 8 8.007 1.586 0.357 1.00 0.00 C ATOM 78 O CYS A 8 8.482 2.637 -0.074 1.00 0.00 O ATOM 79 CB CYS A 8 9.572 -0.308 0.979 1.00 0.00 C ATOM 80 SG CYS A 8 9.336 -1.907 1.837 1.00 0.00 S ATOM 0 H CYS A 8 6.756 0.210 1.985 1.00 0.00 H new ATOM 0 HA CYS A 8 9.367 1.511 2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.371 -0.449 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.618 -0.014 1.069 1.00 0.00 H new ATOM 84 N ARG A 9 6.898 1.022 -0.099 1.00 0.00 N ATOM 85 CA ARG A 9 6.140 1.626 -1.180 1.00 0.00 C ATOM 86 C ARG A 9 6.870 1.436 -2.511 1.00 0.00 C ATOM 87 O ARG A 9 6.267 1.017 -3.499 1.00 0.00 O ATOM 88 CB ARG A 9 5.927 3.121 -0.934 1.00 0.00 C ATOM 89 CG ARG A 9 5.784 3.880 -2.254 1.00 0.00 C ATOM 90 CD ARG A 9 7.083 4.608 -2.611 1.00 0.00 C ATOM 91 NE ARG A 9 7.450 5.546 -1.527 1.00 0.00 N ATOM 92 CZ ARG A 9 8.039 6.743 -1.729 1.00 0.00 C ATOM 93 NH1 ARG A 9 8.331 7.161 -2.980 1.00 0.00 N ATOM 94 NH2 ARG A 9 8.324 7.501 -0.687 1.00 0.00 N ATOM 0 H ARG A 9 6.506 0.152 0.262 1.00 0.00 H new ATOM 0 HA ARG A 9 5.169 1.133 -1.220 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.034 3.269 -0.327 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.768 3.523 -0.369 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.522 3.184 -3.051 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.969 4.599 -2.178 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.884 3.885 -2.765 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.960 5.152 -3.548 1.00 0.00 H new ATOM 0 HE ARG A 9 7.245 5.270 -0.567 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.106 6.570 -3.781 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.776 8.067 -3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.099 7.179 0.254 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.769 8.409 -0.823 1.00 0.00 H new ATOM 104 N ASN A 10 8.156 1.751 -2.495 1.00 0.00 N ATOM 105 CA ASN A 10 8.974 1.619 -3.689 1.00 0.00 C ATOM 106 C ASN A 10 10.447 1.528 -3.285 1.00 0.00 C ATOM 107 O ASN A 10 11.333 1.840 -4.079 1.00 0.00 O ATOM 108 CB ASN A 10 8.811 2.833 -4.605 1.00 0.00 C ATOM 109 CG ASN A 10 9.844 3.913 -4.276 1.00 0.00 C ATOM 110 OD1 ASN A 10 10.092 4.045 -2.977 1.00 0.00 O flip ATOM 111 ND2 ASN A 10 10.380 4.581 -5.145 1.00 0.00 N flip ATOM 0 H ASN A 10 8.652 2.097 -1.674 1.00 0.00 H new ATOM 0 HA ASN A 10 8.655 0.721 -4.219 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.920 2.525 -5.645 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.806 3.241 -4.497 1.00 0.00 H new ATOM 0 HD21 ASN A 10 10.143 4.428 -6.125 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.065 5.293 -4.891 1.00 0.00 H new ATOM 117 N CYS A 11 10.663 1.096 -2.051 1.00 0.00 N ATOM 118 CA CYS A 11 12.013 0.960 -1.532 1.00 0.00 C ATOM 119 C CYS A 11 12.444 2.307 -0.948 1.00 0.00 C ATOM 120 O CYS A 11 13.348 2.954 -1.472 1.00 0.00 O ATOM 121 CB CYS A 11 12.985 0.467 -2.606 1.00 0.00 C ATOM 122 SG CYS A 11 14.423 -0.469 -1.970 1.00 0.00 S ATOM 0 H CYS A 11 9.926 0.836 -1.396 1.00 0.00 H new ATOM 0 HA CYS A 11 12.027 0.204 -0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.440 -0.165 -3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.349 1.327 -3.169 1.00 0.00 H new ATOM 126 N LYS A 12 11.773 2.690 0.129 1.00 0.00 N ATOM 127 CA LYS A 12 12.074 3.949 0.790 1.00 0.00 C ATOM 128 C LYS A 12 10.961 4.275 1.787 1.00 0.00 C ATOM 129 O LYS A 12 11.177 5.022 2.741 1.00 0.00 O ATOM 130 CB LYS A 12 12.317 5.051 -0.244 1.00 0.00 C ATOM 131 CG LYS A 12 13.784 5.486 -0.247 1.00 0.00 C ATOM 132 CD LYS A 12 13.930 6.920 -0.762 1.00 0.00 C ATOM 133 CE LYS A 12 13.774 7.928 0.378 1.00 0.00 C ATOM 134 NZ LYS A 12 13.936 9.310 -0.129 1.00 0.00 N ATOM 0 H LYS A 12 11.022 2.151 0.560 1.00 0.00 H new ATOM 0 HA LYS A 12 12.999 3.869 1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.038 4.693 -1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.680 5.908 -0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 12 14.190 5.415 0.762 1.00 0.00 H new ATOM 0 HG3 LYS A 12 14.366 4.810 -0.873 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.906 7.044 -1.232 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.180 7.113 -1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.793 7.816 0.839 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.515 7.729 1.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.827 9.983 0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.882 9.417 -0.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.213 9.502 -0.851 1.00 0.00 H new ATOM 143 N PHE A 13 9.795 3.700 1.533 1.00 0.00 N ATOM 144 CA PHE A 13 8.648 3.921 2.396 1.00 0.00 C ATOM 145 C PHE A 13 7.956 5.244 2.062 1.00 0.00 C ATOM 146 O PHE A 13 8.584 6.301 2.092 1.00 0.00 O ATOM 147 CB PHE A 13 9.174 3.982 3.832 1.00 0.00 C ATOM 148 CG PHE A 13 8.171 3.504 4.884 1.00 0.00 C ATOM 149 CD1 PHE A 13 6.836 3.558 4.624 1.00 0.00 C ATOM 150 CD2 PHE A 13 8.612 3.028 6.078 1.00 0.00 C ATOM 151 CE1 PHE A 13 5.905 3.115 5.600 1.00 0.00 C ATOM 152 CE2 PHE A 13 7.680 2.584 7.054 1.00 0.00 C ATOM 153 CZ PHE A 13 6.347 2.637 6.794 1.00 0.00 C ATOM 0 H PHE A 13 9.620 3.081 0.741 1.00 0.00 H new ATOM 0 HA PHE A 13 7.922 3.119 2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.076 3.375 3.903 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.462 5.009 4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.485 3.938 3.676 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.671 2.987 6.285 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.846 3.158 5.394 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.031 2.204 8.002 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.638 2.299 7.536 1.00 0.00 H new ATOM 162 N LEU A 14 6.672 5.141 1.752 1.00 0.00 N ATOM 163 CA LEU A 14 5.888 6.317 1.413 1.00 0.00 C ATOM 164 C LEU A 14 5.359 6.960 2.697 1.00 0.00 C ATOM 165 O LEU A 14 5.672 8.111 2.994 1.00 0.00 O ATOM 166 CB LEU A 14 4.792 5.958 0.407 1.00 0.00 C ATOM 167 CG LEU A 14 4.229 7.121 -0.414 1.00 0.00 C ATOM 168 CD1 LEU A 14 3.747 8.251 0.496 1.00 0.00 C ATOM 169 CD2 LEU A 14 5.249 7.609 -1.444 1.00 0.00 C ATOM 0 H LEU A 14 6.155 4.262 1.728 1.00 0.00 H new ATOM 0 HA LEU A 14 6.512 7.061 0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.188 5.211 -0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.970 5.489 0.947 1.00 0.00 H new ATOM 0 HG LEU A 14 3.361 6.761 -0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.352 9.065 -0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.964 7.878 1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.581 8.617 1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.824 8.435 -2.014 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.150 7.947 -0.932 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.501 6.793 -2.121 1.00 0.00 H new ATOM 180 N LYS A 15 4.565 6.187 3.423 1.00 0.00 N ATOM 181 CA LYS A 15 3.989 6.667 4.669 1.00 0.00 C ATOM 182 C LYS A 15 2.787 5.795 5.037 1.00 0.00 C ATOM 183 O LYS A 15 1.734 5.885 4.408 1.00 0.00 O ATOM 184 CB LYS A 15 3.660 8.157 4.567 1.00 0.00 C ATOM 185 CG LYS A 15 2.376 8.489 5.331 1.00 0.00 C ATOM 186 CD LYS A 15 2.450 9.888 5.945 1.00 0.00 C ATOM 187 CE LYS A 15 1.114 10.276 6.585 1.00 0.00 C ATOM 188 NZ LYS A 15 0.466 11.359 5.813 1.00 0.00 N ATOM 0 H LYS A 15 4.307 5.232 3.173 1.00 0.00 H new ATOM 0 HA LYS A 15 4.709 6.579 5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.487 8.744 4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.547 8.437 3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.522 8.428 4.657 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.215 7.751 6.117 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.240 9.919 6.696 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.713 10.614 5.175 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.457 9.407 6.626 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.277 10.601 7.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.439 11.611 6.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.087 12.193 5.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.293 11.036 4.840 1.00 0.00 H new ATOM 197 N GLU A 16 2.985 4.971 6.057 1.00 0.00 N ATOM 198 CA GLU A 16 1.929 4.085 6.518 1.00 0.00 C ATOM 199 C GLU A 16 0.562 4.619 6.088 1.00 0.00 C ATOM 200 O GLU A 16 -0.113 5.299 6.860 1.00 0.00 O ATOM 201 CB GLU A 16 1.994 3.898 8.035 1.00 0.00 C ATOM 202 CG GLU A 16 3.236 3.101 8.437 1.00 0.00 C ATOM 203 CD GLU A 16 3.515 3.238 9.936 1.00 0.00 C ATOM 204 OE1 GLU A 16 4.553 3.793 10.325 1.00 0.00 O ATOM 205 OE2 GLU A 16 2.606 2.743 10.706 1.00 0.00 O ATOM 0 H GLU A 16 3.860 4.899 6.576 1.00 0.00 H new ATOM 0 HA GLU A 16 2.075 3.107 6.058 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.008 4.872 8.525 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.099 3.381 8.380 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.095 2.050 8.184 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.098 3.453 7.870 1.00 0.00 H new ATOM 211 N GLY A 17 0.193 4.291 4.859 1.00 0.00 N ATOM 212 CA GLY A 17 -1.082 4.729 4.318 1.00 0.00 C ATOM 213 C GLY A 17 -0.993 4.939 2.804 1.00 0.00 C ATOM 214 O GLY A 17 -1.222 6.042 2.312 1.00 0.00 O ATOM 0 H GLY A 17 0.755 3.727 4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.850 3.988 4.541 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.386 5.658 4.800 1.00 0.00 H new ATOM 218 N THR A 18 -0.660 3.861 2.109 1.00 0.00 N ATOM 219 CA THR A 18 -0.538 3.912 0.663 1.00 0.00 C ATOM 220 C THR A 18 -1.230 2.705 0.026 1.00 0.00 C ATOM 221 O THR A 18 -0.584 1.890 -0.631 1.00 0.00 O ATOM 222 CB THR A 18 0.949 4.012 0.316 1.00 0.00 C ATOM 223 OG1 THR A 18 1.596 4.101 1.584 1.00 0.00 O ATOM 224 CG2 THR A 18 1.302 5.331 -0.374 1.00 0.00 C ATOM 0 H THR A 18 -0.471 2.947 2.521 1.00 0.00 H new ATOM 0 HA THR A 18 -1.041 4.789 0.255 1.00 0.00 H new ATOM 0 HB THR A 18 1.228 3.179 -0.329 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.962 5.003 1.702 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.369 5.350 -0.598 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.735 5.420 -1.300 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.055 6.164 0.284 1.00 0.00 H new ATOM 232 N ILE A 19 -2.534 2.629 0.243 1.00 0.00 N ATOM 233 CA ILE A 19 -3.322 1.535 -0.301 1.00 0.00 C ATOM 234 C ILE A 19 -2.798 1.180 -1.694 1.00 0.00 C ATOM 235 O ILE A 19 -2.279 2.040 -2.404 1.00 0.00 O ATOM 236 CB ILE A 19 -4.811 1.881 -0.273 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.576 1.094 -1.339 1.00 0.00 C ATOM 238 CG2 ILE A 19 -5.026 3.390 -0.409 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.087 2.022 -2.443 1.00 0.00 C ATOM 0 H ILE A 19 -3.066 3.307 0.788 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.215 0.644 0.317 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.213 1.585 0.696 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.926 0.333 -1.771 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.416 0.573 -0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.094 3.609 -0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.532 3.904 0.416 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.605 3.734 -1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.627 1.438 -3.188 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.755 2.767 -2.012 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.243 2.523 -2.917 1.00 0.00 H new ATOM 250 N CYS A 20 -2.953 -0.089 -2.044 1.00 0.00 N ATOM 251 CA CYS A 20 -2.502 -0.568 -3.339 1.00 0.00 C ATOM 252 C CYS A 20 -3.328 0.129 -4.423 1.00 0.00 C ATOM 253 O CYS A 20 -2.832 1.022 -5.107 1.00 0.00 O ATOM 254 CB CYS A 20 -2.595 -2.092 -3.443 1.00 0.00 C ATOM 255 SG CYS A 20 -2.827 -2.734 -5.140 1.00 0.00 S ATOM 0 H CYS A 20 -3.385 -0.800 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.448 -0.324 -3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.686 -2.526 -3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.424 -2.434 -2.824 1.00 0.00 H new ATOM 259 N LYS A 21 -4.573 -0.306 -4.544 1.00 0.00 N ATOM 260 CA LYS A 21 -5.472 0.264 -5.533 1.00 0.00 C ATOM 261 C LYS A 21 -6.734 0.775 -4.834 1.00 0.00 C ATOM 262 O LYS A 21 -7.061 0.333 -3.733 1.00 0.00 O ATOM 263 CB LYS A 21 -5.752 -0.745 -6.648 1.00 0.00 C ATOM 264 CG LYS A 21 -4.498 -0.997 -7.487 1.00 0.00 C ATOM 265 CD LYS A 21 -4.681 -0.484 -8.916 1.00 0.00 C ATOM 266 CE LYS A 21 -3.822 -1.279 -9.900 1.00 0.00 C ATOM 267 NZ LYS A 21 -2.681 -0.462 -10.371 1.00 0.00 N ATOM 0 H LYS A 21 -4.981 -1.047 -3.974 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.008 1.121 -6.021 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.099 -1.683 -6.215 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.553 -0.373 -7.287 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.643 -0.503 -7.026 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.277 -2.064 -7.506 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.730 -0.559 -9.201 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.412 0.571 -8.964 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.454 -2.186 -9.420 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.428 -1.592 -10.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.108 -1.017 -11.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.038 0.391 -10.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.094 -0.185 -9.559 1.00 0.00 H new ATOM 276 N ARG A 22 -7.410 1.698 -5.502 1.00 0.00 N ATOM 277 CA ARG A 22 -8.629 2.273 -4.959 1.00 0.00 C ATOM 278 C ARG A 22 -9.829 1.387 -5.293 1.00 0.00 C ATOM 279 O ARG A 22 -10.399 1.491 -6.378 1.00 0.00 O ATOM 280 CB ARG A 22 -8.870 3.678 -5.514 1.00 0.00 C ATOM 281 CG ARG A 22 -10.233 4.215 -5.074 1.00 0.00 C ATOM 282 CD ARG A 22 -10.825 3.355 -3.955 1.00 0.00 C ATOM 283 NE ARG A 22 -10.060 3.554 -2.704 1.00 0.00 N ATOM 284 CZ ARG A 22 -10.625 3.802 -1.504 1.00 0.00 C ATOM 285 NH1 ARG A 22 -11.966 3.883 -1.380 1.00 0.00 N ATOM 286 NH2 ARG A 22 -9.845 3.963 -0.451 1.00 0.00 N ATOM 0 H ARG A 22 -7.137 2.062 -6.415 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.512 2.337 -3.877 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.083 4.349 -5.170 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.818 3.657 -6.603 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.129 5.244 -4.730 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.914 4.230 -5.925 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.871 3.619 -3.797 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.801 2.304 -4.242 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.043 3.500 -2.752 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.562 3.756 -2.198 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.383 4.071 -0.468 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.832 3.899 -0.552 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.255 4.151 0.464 1.00 0.00 H new ATOM 296 N ALA A 23 -10.177 0.533 -4.342 1.00 0.00 N ATOM 297 CA ALA A 23 -11.300 -0.372 -4.522 1.00 0.00 C ATOM 298 C ALA A 23 -12.583 0.313 -4.047 1.00 0.00 C ATOM 299 O ALA A 23 -13.520 0.491 -4.824 1.00 0.00 O ATOM 300 CB ALA A 23 -11.027 -1.680 -3.776 1.00 0.00 C ATOM 0 H ALA A 23 -9.701 0.448 -3.444 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.429 -0.619 -5.576 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.869 -2.359 -3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -10.122 -2.142 -4.171 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.895 -1.472 -2.714 1.00 0.00 H new ATOM 306 N ARG A 24 -12.585 0.679 -2.774 1.00 0.00 N ATOM 307 CA ARG A 24 -13.737 1.340 -2.186 1.00 0.00 C ATOM 308 C ARG A 24 -14.190 2.504 -3.070 1.00 0.00 C ATOM 309 O ARG A 24 -15.299 2.489 -3.602 1.00 0.00 O ATOM 310 CB ARG A 24 -13.415 1.868 -0.786 1.00 0.00 C ATOM 311 CG ARG A 24 -13.900 0.896 0.292 1.00 0.00 C ATOM 312 CD ARG A 24 -13.532 1.400 1.688 1.00 0.00 C ATOM 313 NE ARG A 24 -12.061 1.454 1.837 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.415 1.338 3.017 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.106 1.160 4.163 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.097 1.401 3.033 1.00 0.00 N ATOM 0 H ARG A 24 -11.806 0.530 -2.133 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.537 0.604 -2.109 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.340 2.018 -0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.887 2.840 -0.643 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.981 0.775 0.218 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.457 -0.086 0.127 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.958 2.390 1.850 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.958 0.742 2.445 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.500 1.587 0.996 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.125 1.112 4.142 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.609 1.073 5.050 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.582 1.535 2.163 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.593 1.315 3.916 1.00 0.00 H new ATOM 326 N GLY A 25 -13.308 3.483 -3.202 1.00 0.00 N ATOM 327 CA GLY A 25 -13.602 4.652 -4.013 1.00 0.00 C ATOM 328 C GLY A 25 -12.355 5.519 -4.200 1.00 0.00 C ATOM 329 O GLY A 25 -12.057 5.953 -5.312 1.00 0.00 O ATOM 0 H GLY A 25 -12.389 3.491 -2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -13.980 4.338 -4.986 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -14.389 5.239 -3.539 1.00 0.00 H new ATOM 333 N ASP A 26 -11.660 5.745 -3.095 1.00 0.00 N ATOM 334 CA ASP A 26 -10.452 6.552 -3.122 1.00 0.00 C ATOM 335 C ASP A 26 -9.277 5.721 -2.606 1.00 0.00 C ATOM 336 O ASP A 26 -9.297 5.250 -1.470 1.00 0.00 O ATOM 337 CB ASP A 26 -10.591 7.783 -2.225 1.00 0.00 C ATOM 338 CG ASP A 26 -9.738 8.984 -2.638 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.781 8.850 -3.414 1.00 0.00 O ATOM 340 OD2 ASP A 26 -10.096 10.111 -2.120 1.00 0.00 O ATOM 0 H ASP A 26 -11.911 5.383 -2.175 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.284 6.873 -4.150 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -11.638 8.087 -2.211 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.327 7.503 -1.205 1.00 0.00 H new ATOM 345 N ASP A 27 -8.280 5.567 -3.463 1.00 0.00 N ATOM 346 CA ASP A 27 -7.097 4.801 -3.108 1.00 0.00 C ATOM 347 C ASP A 27 -5.993 5.756 -2.654 1.00 0.00 C ATOM 348 O ASP A 27 -6.216 6.962 -2.545 1.00 0.00 O ATOM 349 CB ASP A 27 -6.573 4.008 -4.307 1.00 0.00 C ATOM 350 CG ASP A 27 -5.114 4.285 -4.677 1.00 0.00 C ATOM 351 OD1 ASP A 27 -4.186 3.701 -4.100 1.00 0.00 O ATOM 352 OD2 ASP A 27 -4.946 5.156 -5.615 1.00 0.00 O ATOM 0 H ASP A 27 -8.266 5.960 -4.404 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.370 4.110 -2.311 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.683 2.944 -4.096 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.200 4.228 -5.171 1.00 0.00 H new ATOM 357 N MET A 28 -4.825 5.184 -2.400 1.00 0.00 N ATOM 358 CA MET A 28 -3.685 5.970 -1.959 1.00 0.00 C ATOM 359 C MET A 28 -2.497 5.790 -2.906 1.00 0.00 C ATOM 360 O MET A 28 -2.167 6.694 -3.673 1.00 0.00 O ATOM 361 CB MET A 28 -3.283 5.541 -0.547 1.00 0.00 C ATOM 362 CG MET A 28 -4.402 5.835 0.454 1.00 0.00 C ATOM 363 SD MET A 28 -4.354 7.553 0.935 1.00 0.00 S ATOM 364 CE MET A 28 -5.882 7.661 1.851 1.00 0.00 C ATOM 0 H MET A 28 -4.643 4.184 -2.491 1.00 0.00 H new ATOM 0 HA MET A 28 -3.971 7.022 -1.960 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.053 4.476 -0.538 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.375 6.066 -0.248 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.369 5.600 0.010 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.292 5.199 1.333 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.010 8.676 2.226 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.717 7.407 1.198 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.853 6.965 2.690 1.00 0.00 H new ATOM 372 N ASP A 29 -1.885 4.619 -2.821 1.00 0.00 N ATOM 373 CA ASP A 29 -0.741 4.308 -3.660 1.00 0.00 C ATOM 374 C ASP A 29 -0.314 2.859 -3.419 1.00 0.00 C ATOM 375 O ASP A 29 -0.850 1.940 -4.034 1.00 0.00 O ATOM 376 CB ASP A 29 0.448 5.213 -3.326 1.00 0.00 C ATOM 377 CG ASP A 29 0.683 6.361 -4.310 1.00 0.00 C ATOM 378 OD1 ASP A 29 0.478 6.214 -5.524 1.00 0.00 O ATOM 379 OD2 ASP A 29 1.099 7.459 -3.778 1.00 0.00 O ATOM 0 H ASP A 29 -2.160 3.873 -2.183 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.033 4.463 -4.699 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.298 5.632 -2.331 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.349 4.602 -3.282 1.00 0.00 H new ATOM 384 N ASP A 30 0.647 2.701 -2.520 1.00 0.00 N ATOM 385 CA ASP A 30 1.152 1.378 -2.190 1.00 0.00 C ATOM 386 C ASP A 30 2.083 1.481 -0.979 1.00 0.00 C ATOM 387 O ASP A 30 3.217 1.941 -1.101 1.00 0.00 O ATOM 388 CB ASP A 30 1.953 0.789 -3.353 1.00 0.00 C ATOM 389 CG ASP A 30 2.621 1.817 -4.266 1.00 0.00 C ATOM 390 OD1 ASP A 30 3.500 2.578 -3.836 1.00 0.00 O ATOM 391 OD2 ASP A 30 2.198 1.820 -5.485 1.00 0.00 O ATOM 0 H ASP A 30 1.089 3.466 -2.010 1.00 0.00 H new ATOM 0 HA ASP A 30 0.299 0.734 -1.977 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.722 0.131 -2.948 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.288 0.169 -3.955 1.00 0.00 H new ATOM 396 N TYR A 31 1.568 1.045 0.161 1.00 0.00 N ATOM 397 CA TYR A 31 2.338 1.081 1.392 1.00 0.00 C ATOM 398 C TYR A 31 2.626 -0.333 1.901 1.00 0.00 C ATOM 399 O TYR A 31 2.316 -1.315 1.226 1.00 0.00 O ATOM 400 CB TYR A 31 1.465 1.810 2.414 1.00 0.00 C ATOM 401 CG TYR A 31 0.890 0.902 3.503 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.109 0.000 3.194 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.371 0.982 4.794 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.649 -0.854 4.218 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.830 0.127 5.818 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.153 -0.750 5.480 1.00 0.00 C ATOM 407 OH TYR A 31 -0.664 -1.557 6.448 1.00 0.00 O ATOM 0 H TYR A 31 0.626 0.665 0.258 1.00 0.00 H new ATOM 0 HA TYR A 31 3.296 1.576 1.231 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.055 2.596 2.885 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.643 2.298 1.891 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.485 -0.064 2.184 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.153 1.686 5.036 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.431 -1.562 3.989 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.197 0.181 6.832 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.214 -1.373 7.299 1.00 0.00 H new ATOM 416 N CYS A 32 3.215 -0.392 3.087 1.00 0.00 N ATOM 417 CA CYS A 32 3.547 -1.670 3.693 1.00 0.00 C ATOM 418 C CYS A 32 2.248 -2.441 3.934 1.00 0.00 C ATOM 419 O CYS A 32 1.250 -2.209 3.254 1.00 0.00 O ATOM 420 CB CYS A 32 4.352 -1.492 4.982 1.00 0.00 C ATOM 421 SG CYS A 32 4.067 0.093 5.852 1.00 0.00 S ATOM 0 H CYS A 32 3.470 0.424 3.644 1.00 0.00 H new ATOM 0 HA CYS A 32 4.186 -2.240 3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.111 -2.311 5.660 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.413 -1.575 4.746 1.00 0.00 H new ATOM 425 N ASN A 33 2.303 -3.342 4.903 1.00 0.00 N ATOM 426 CA ASN A 33 1.142 -4.149 5.241 1.00 0.00 C ATOM 427 C ASN A 33 1.598 -5.397 5.999 1.00 0.00 C ATOM 428 O ASN A 33 0.895 -6.406 6.020 1.00 0.00 O ATOM 429 CB ASN A 33 0.402 -4.603 3.982 1.00 0.00 C ATOM 430 CG ASN A 33 1.248 -5.590 3.175 1.00 0.00 C ATOM 431 OD1 ASN A 33 2.453 -5.454 3.047 1.00 0.00 O ATOM 432 ND2 ASN A 33 0.551 -6.588 2.639 1.00 0.00 N ATOM 0 H ASN A 33 3.133 -3.532 5.465 1.00 0.00 H new ATOM 0 HA ASN A 33 0.474 -3.541 5.852 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.543 -5.070 4.260 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.160 -3.737 3.366 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.024 -7.299 2.082 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.457 -6.642 2.785 1.00 0.00 H new ATOM 438 N GLY A 34 2.772 -5.288 6.604 1.00 0.00 N ATOM 439 CA GLY A 34 3.330 -6.396 7.361 1.00 0.00 C ATOM 440 C GLY A 34 3.653 -7.578 6.446 1.00 0.00 C ATOM 441 O GLY A 34 4.112 -8.620 6.910 1.00 0.00 O ATOM 0 H GLY A 34 3.352 -4.449 6.585 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.235 -6.071 7.874 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.623 -6.709 8.129 1.00 0.00 H new ATOM 445 N LYS A 35 3.402 -7.376 5.161 1.00 0.00 N ATOM 446 CA LYS A 35 3.661 -8.412 4.176 1.00 0.00 C ATOM 447 C LYS A 35 4.556 -7.847 3.071 1.00 0.00 C ATOM 448 O LYS A 35 5.760 -8.101 3.051 1.00 0.00 O ATOM 449 CB LYS A 35 2.347 -9.002 3.660 1.00 0.00 C ATOM 450 CG LYS A 35 2.383 -10.532 3.692 1.00 0.00 C ATOM 451 CD LYS A 35 1.878 -11.065 5.034 1.00 0.00 C ATOM 452 CE LYS A 35 0.598 -11.883 4.852 1.00 0.00 C ATOM 453 NZ LYS A 35 -0.213 -11.858 6.090 1.00 0.00 N ATOM 0 H LYS A 35 3.022 -6.510 4.779 1.00 0.00 H new ATOM 0 HA LYS A 35 4.200 -9.243 4.631 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.518 -8.641 4.269 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.166 -8.660 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.769 -10.931 2.884 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.402 -10.879 3.519 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.647 -11.684 5.496 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.689 -10.233 5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.017 -11.481 4.022 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.850 -12.912 4.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.078 -12.418 5.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.338 -12.262 6.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.469 -10.876 6.317 1.00 0.00 H new ATOM 462 N THR A 36 3.935 -7.091 2.178 1.00 0.00 N ATOM 463 CA THR A 36 4.660 -6.488 1.073 1.00 0.00 C ATOM 464 C THR A 36 4.575 -4.962 1.148 1.00 0.00 C ATOM 465 O THR A 36 3.868 -4.418 1.995 1.00 0.00 O ATOM 466 CB THR A 36 4.102 -7.063 -0.230 1.00 0.00 C ATOM 467 OG1 THR A 36 4.238 -8.474 -0.072 1.00 0.00 O ATOM 468 CG2 THR A 36 4.981 -6.738 -1.439 1.00 0.00 C ATOM 0 H THR A 36 2.937 -6.882 2.197 1.00 0.00 H new ATOM 0 HA THR A 36 5.723 -6.726 1.122 1.00 0.00 H new ATOM 0 HB THR A 36 3.098 -6.674 -0.397 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.898 -8.927 -0.872 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.539 -7.170 -2.337 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.055 -5.657 -1.555 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.976 -7.156 -1.288 1.00 0.00 H new ATOM 476 N CYS A 37 5.307 -4.316 0.252 1.00 0.00 N ATOM 477 CA CYS A 37 5.322 -2.864 0.207 1.00 0.00 C ATOM 478 C CYS A 37 5.329 -2.429 -1.260 1.00 0.00 C ATOM 479 O CYS A 37 6.388 -2.160 -1.827 1.00 0.00 O ATOM 480 CB CYS A 37 6.510 -2.287 0.979 1.00 0.00 C ATOM 481 SG CYS A 37 8.154 -2.765 0.330 1.00 0.00 S ATOM 0 H CYS A 37 5.893 -4.771 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 37 4.430 -2.473 0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.435 -1.200 0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.439 -2.606 2.019 1.00 0.00 H new ATOM 485 N ASP A 38 4.137 -2.373 -1.834 1.00 0.00 N ATOM 486 CA ASP A 38 3.993 -1.976 -3.224 1.00 0.00 C ATOM 487 C ASP A 38 2.536 -2.156 -3.653 1.00 0.00 C ATOM 488 O ASP A 38 2.257 -2.807 -4.659 1.00 0.00 O ATOM 489 CB ASP A 38 4.865 -2.839 -4.137 1.00 0.00 C ATOM 490 CG ASP A 38 5.030 -2.310 -5.563 1.00 0.00 C ATOM 491 OD1 ASP A 38 4.069 -2.270 -6.345 1.00 0.00 O ATOM 492 OD2 ASP A 38 6.223 -1.922 -5.865 1.00 0.00 O ATOM 0 H ASP A 38 3.261 -2.596 -1.361 1.00 0.00 H new ATOM 0 HA ASP A 38 4.302 -0.934 -3.310 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.852 -2.937 -3.685 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.436 -3.840 -4.184 1.00 0.00 H new ATOM 497 N CYS A 39 1.643 -1.568 -2.869 1.00 0.00 N ATOM 498 CA CYS A 39 0.222 -1.655 -3.156 1.00 0.00 C ATOM 499 C CYS A 39 -0.465 -2.346 -1.975 1.00 0.00 C ATOM 500 O CYS A 39 -1.681 -2.528 -1.979 1.00 0.00 O ATOM 501 CB CYS A 39 -0.046 -2.382 -4.475 1.00 0.00 C ATOM 502 SG CYS A 39 -1.259 -1.560 -5.571 1.00 0.00 S ATOM 0 H CYS A 39 1.877 -1.029 -2.035 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.188 -0.653 -3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.896 -2.488 -5.013 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.401 -3.388 -4.253 1.00 0.00 H new ATOM 506 N PRO A 40 0.367 -2.722 -0.967 1.00 0.00 N ATOM 507 CA PRO A 40 -0.146 -3.388 0.218 1.00 0.00 C ATOM 508 C PRO A 40 -0.867 -2.398 1.135 1.00 0.00 C ATOM 509 O PRO A 40 -0.275 -1.874 2.077 1.00 0.00 O ATOM 510 CB PRO A 40 1.070 -4.024 0.871 1.00 0.00 C ATOM 511 CG PRO A 40 2.278 -3.306 0.289 1.00 0.00 C ATOM 512 CD PRO A 40 1.813 -2.522 -0.927 1.00 0.00 C ATOM 0 HA PRO A 40 -0.896 -4.143 -0.017 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.034 -3.913 1.955 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.112 -5.093 0.661 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.718 -2.637 1.029 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.050 -4.023 0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.064 -1.465 -0.836 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.288 -2.886 -1.838 1.00 0.00 H new ATOM 517 N ARG A 41 -2.136 -2.172 0.826 1.00 0.00 N ATOM 518 CA ARG A 41 -2.945 -1.254 1.611 1.00 0.00 C ATOM 519 C ARG A 41 -4.203 -0.859 0.835 1.00 0.00 C ATOM 520 O ARG A 41 -4.690 0.262 0.965 1.00 0.00 O ATOM 521 CB ARG A 41 -2.156 0.009 1.966 1.00 0.00 C ATOM 522 CG ARG A 41 -3.053 1.038 2.656 1.00 0.00 C ATOM 523 CD ARG A 41 -2.388 1.585 3.921 1.00 0.00 C ATOM 524 NE ARG A 41 -3.377 2.325 4.735 1.00 0.00 N ATOM 525 CZ ARG A 41 -4.076 1.783 5.755 1.00 0.00 C ATOM 526 NH1 ARG A 41 -3.897 0.489 6.096 1.00 0.00 N ATOM 527 NH2 ARG A 41 -4.936 2.538 6.414 1.00 0.00 N ATOM 0 H ARG A 41 -2.624 -2.608 0.043 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.227 -1.764 2.532 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.323 -0.250 2.620 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.729 0.442 1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.267 1.858 1.970 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.008 0.579 2.912 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.966 0.766 4.503 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.562 2.243 3.652 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.541 3.307 4.512 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.230 -0.086 5.582 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.429 0.087 6.868 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.064 3.515 6.150 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.472 2.144 7.187 1.00 0.00 H new ATOM 537 N ASN A 42 -4.694 -1.804 0.046 1.00 0.00 N ATOM 538 CA ASN A 42 -5.886 -1.569 -0.751 1.00 0.00 C ATOM 539 C ASN A 42 -7.043 -2.394 -0.185 1.00 0.00 C ATOM 540 O ASN A 42 -7.781 -3.031 -0.935 1.00 0.00 O ATOM 541 CB ASN A 42 -5.670 -1.991 -2.205 1.00 0.00 C ATOM 542 CG ASN A 42 -5.020 -3.376 -2.282 1.00 0.00 C ATOM 543 OD1 ASN A 42 -3.905 -3.490 -1.568 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.501 -4.278 -2.946 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.288 -2.734 -0.058 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.110 -0.503 -0.716 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.625 -2.004 -2.730 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.039 -1.260 -2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.361 -4.122 -3.471 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -5.043 -5.189 -2.976 1.00 0.00 H new ATOM 550 N PRO A 43 -7.168 -2.357 1.169 1.00 0.00 N ATOM 551 CA PRO A 43 -8.223 -3.094 1.844 1.00 0.00 C ATOM 552 C PRO A 43 -9.576 -2.404 1.665 1.00 0.00 C ATOM 553 O PRO A 43 -10.305 -2.198 2.633 1.00 0.00 O ATOM 554 CB PRO A 43 -7.782 -3.170 3.297 1.00 0.00 C ATOM 555 CG PRO A 43 -6.736 -2.081 3.473 1.00 0.00 C ATOM 556 CD PRO A 43 -6.313 -1.614 2.089 1.00 0.00 C ATOM 0 HA PRO A 43 -8.367 -4.093 1.433 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.625 -3.014 3.970 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.367 -4.151 3.528 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.143 -1.250 4.049 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.878 -2.462 4.026 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.450 -0.539 1.975 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.259 -1.823 1.906 1.00 0.00 H new ATOM 561 N HIS A 44 -9.870 -2.063 0.418 1.00 0.00 N ATOM 562 CA HIS A 44 -11.123 -1.399 0.100 1.00 0.00 C ATOM 563 C HIS A 44 -12.129 -2.426 -0.424 1.00 0.00 C ATOM 564 O HIS A 44 -12.269 -3.508 0.144 1.00 0.00 O ATOM 565 CB HIS A 44 -10.892 -0.243 -0.875 1.00 0.00 C ATOM 566 CG HIS A 44 -9.579 0.474 -0.678 1.00 0.00 C ATOM 567 ND1 HIS A 44 -8.583 0.001 0.158 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.108 1.635 -1.217 1.00 0.00 C ATOM 569 CE1 HIS A 44 -7.564 0.846 0.117 1.00 0.00 C ATOM 570 NE2 HIS A 44 -7.891 1.859 -0.736 1.00 0.00 N ATOM 0 H HIS A 44 -9.262 -2.234 -0.383 1.00 0.00 H new ATOM 0 HA HIS A 44 -11.545 -0.957 1.003 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -10.935 -0.627 -1.894 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.705 0.475 -0.770 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.636 2.266 -1.917 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.637 0.750 0.663 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.298 2.657 -0.966 1.00 0.00 H new ATOM 577 N LYS A 45 -12.804 -2.050 -1.500 1.00 0.00 N ATOM 578 CA LYS A 45 -13.793 -2.924 -2.106 1.00 0.00 C ATOM 579 C LYS A 45 -13.518 -4.368 -1.684 1.00 0.00 C ATOM 580 O LYS A 45 -14.370 -5.015 -1.077 1.00 0.00 O ATOM 581 CB LYS A 45 -13.828 -2.722 -3.623 1.00 0.00 C ATOM 582 CG LYS A 45 -14.619 -1.467 -3.991 1.00 0.00 C ATOM 583 CD LYS A 45 -16.121 -1.755 -4.026 1.00 0.00 C ATOM 584 CE LYS A 45 -16.882 -0.815 -3.088 1.00 0.00 C ATOM 585 NZ LYS A 45 -17.249 -1.516 -1.838 1.00 0.00 N ATOM 0 H LYS A 45 -12.685 -1.151 -1.968 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.792 -2.673 -1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.811 -2.640 -4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -14.279 -3.593 -4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.413 -0.678 -3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -14.293 -1.100 -4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -16.494 -1.639 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -16.303 -2.790 -3.736 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -16.267 0.054 -2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -17.781 -0.447 -3.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -18.131 -1.114 -1.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.387 -2.528 -2.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.488 -1.400 -1.139 1.00 0.00 H new ATOM 594 N GLY A 46 -12.324 -4.832 -2.022 1.00 0.00 N ATOM 595 CA GLY A 46 -11.925 -6.189 -1.684 1.00 0.00 C ATOM 596 C GLY A 46 -10.412 -6.368 -1.829 1.00 0.00 C ATOM 597 O GLY A 46 -9.898 -7.476 -1.681 1.00 0.00 O ATOM 0 H GLY A 46 -11.620 -4.293 -2.526 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.225 -6.416 -0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.442 -6.896 -2.332 1.00 0.00 H new ATOM 601 N PRO A 47 -9.724 -5.232 -2.121 1.00 0.00 N ATOM 602 CA PRO A 47 -8.281 -5.253 -2.286 1.00 0.00 C ATOM 603 C PRO A 47 -7.576 -5.372 -0.934 1.00 0.00 C ATOM 604 O PRO A 47 -8.227 -5.524 0.099 1.00 0.00 O ATOM 605 CB PRO A 47 -7.950 -3.962 -3.017 1.00 0.00 C ATOM 606 CG PRO A 47 -9.153 -3.053 -2.823 1.00 0.00 C ATOM 607 CD PRO A 47 -10.301 -3.903 -2.303 1.00 0.00 C ATOM 0 HA PRO A 47 -7.935 -6.117 -2.854 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.046 -3.505 -2.613 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.768 -4.148 -4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.919 -2.255 -2.118 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.427 -2.576 -3.764 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.692 -3.509 -1.365 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.130 -3.924 -3.010 1.00 0.00 H new ATOM 612 N ALA A 48 -6.255 -5.298 -0.983 1.00 0.00 N ATOM 613 CA ALA A 48 -5.454 -5.396 0.226 1.00 0.00 C ATOM 614 C ALA A 48 -4.181 -6.189 -0.073 1.00 0.00 C ATOM 615 O ALA A 48 -4.236 -7.396 -0.302 1.00 0.00 O ATOM 616 CB ALA A 48 -6.288 -6.031 1.341 1.00 0.00 C ATOM 0 H ALA A 48 -5.718 -5.171 -1.841 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.153 -4.406 0.568 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.687 -6.105 2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.165 -5.414 1.536 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.606 -7.028 1.035 1.00 0.00 H new ATOM 622 N THR A 49 -3.062 -5.478 -0.062 1.00 0.00 N ATOM 623 CA THR A 49 -1.777 -6.100 -0.330 1.00 0.00 C ATOM 624 C THR A 49 -0.823 -5.879 0.845 1.00 0.00 C ATOM 625 O THR A 49 -1.251 -5.505 1.936 1.00 0.00 O ATOM 626 CB THR A 49 -1.249 -5.544 -1.654 1.00 0.00 C ATOM 627 OG1 THR A 49 -1.942 -6.296 -2.647 1.00 0.00 O ATOM 628 CG2 THR A 49 0.224 -5.886 -1.887 1.00 0.00 C ATOM 0 H THR A 49 -3.020 -4.477 0.128 1.00 0.00 H new ATOM 0 HA THR A 49 -1.874 -7.181 -0.431 1.00 0.00 H new ATOM 0 HB THR A 49 -1.377 -4.462 -1.670 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.661 -5.999 -3.538 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.548 -5.468 -2.840 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.827 -5.465 -1.082 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.348 -6.969 -1.905 1.00 0.00 H new TER 636 THR A 49