USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 303 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 5 ASN : amide:sc= -0.332 K(o=-0.33,f=-3.3!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.0721 (180deg=-0.535) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0904 K(o=0.09,f=-4.7!) USER MOD Single : A 19 LYS NZ :NH3+ -163:sc= -0.0459 (180deg=-0.426) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.21 K(o=-0.21,f=-1.6) USER MOD Single : A 32 LYS NZ :NH3+ -141:sc= -1.41 (180deg=-3.94!) USER MOD Single : A 34 HIS : no HD1:sc= -0.904 K(o=-0.9,f=-0.16) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.295) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.790 -7.124 2.255 1.00 0.00 N ATOM 11 CA VAL A 2 4.191 -7.722 1.060 1.00 0.00 C ATOM 12 C VAL A 2 4.351 -6.721 -0.061 1.00 0.00 C ATOM 13 O VAL A 2 4.171 -5.542 0.202 1.00 0.00 O ATOM 14 CB VAL A 2 2.700 -8.096 1.299 1.00 0.00 C ATOM 15 CG1 VAL A 2 2.001 -8.533 -0.018 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.598 -9.227 2.360 1.00 0.00 C ATOM 0 HA VAL A 2 4.690 -8.656 0.803 1.00 0.00 H new ATOM 0 HB VAL A 2 2.188 -7.207 1.667 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.961 -8.787 0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 2 2.039 -7.716 -0.738 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.512 -9.404 -0.429 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.550 -9.482 2.521 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.136 -10.107 2.007 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.036 -8.886 3.298 1.00 0.00 H new ATOM 26 N ILE A 3 4.697 -7.166 -1.294 1.00 0.00 N ATOM 27 CA ILE A 3 4.941 -6.238 -2.395 1.00 0.00 C ATOM 28 C ILE A 3 3.774 -6.377 -3.349 1.00 0.00 C ATOM 29 O ILE A 3 3.331 -7.502 -3.510 1.00 0.00 O ATOM 30 CB ILE A 3 6.252 -6.627 -3.145 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.440 -6.967 -2.189 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.627 -5.542 -4.192 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.857 -5.817 -1.239 1.00 0.00 C ATOM 0 H ILE A 3 4.809 -8.150 -1.536 1.00 0.00 H new ATOM 0 HA ILE A 3 5.043 -5.219 -2.022 1.00 0.00 H new ATOM 0 HB ILE A 3 6.047 -7.556 -3.678 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.168 -7.835 -1.589 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.302 -7.253 -2.791 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.544 -5.832 -4.704 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.821 -5.444 -4.919 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.779 -4.587 -3.688 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.688 -6.145 -0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.164 -4.952 -1.827 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.013 -5.544 -0.606 1.00 0.00 H new ATOM 45 N ILE A 4 3.285 -5.292 -3.992 1.00 0.00 N ATOM 46 CA ILE A 4 2.273 -5.433 -5.039 1.00 0.00 C ATOM 47 C ILE A 4 2.656 -4.505 -6.171 1.00 0.00 C ATOM 48 O ILE A 4 3.099 -3.403 -5.884 1.00 0.00 O ATOM 49 CB ILE A 4 0.816 -5.211 -4.536 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.585 -3.746 -4.058 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.481 -6.228 -3.413 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.868 -3.463 -3.590 1.00 0.00 C ATOM 0 H ILE A 4 3.574 -4.332 -3.803 1.00 0.00 H new ATOM 0 HA ILE A 4 2.262 -6.465 -5.391 1.00 0.00 H new ATOM 0 HB ILE A 4 0.139 -5.379 -5.374 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.270 -3.529 -3.238 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.834 -3.064 -4.871 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.540 -6.065 -3.067 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.575 -7.242 -3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.172 -6.092 -2.581 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.952 -2.424 -3.272 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.558 -3.648 -4.413 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.116 -4.119 -2.755 1.00 0.00 H new ATOM 64 N ASN A 5 2.521 -4.936 -7.450 1.00 0.00 N ATOM 65 CA ASN A 5 3.045 -4.143 -8.562 1.00 0.00 C ATOM 66 C ASN A 5 1.906 -3.400 -9.217 1.00 0.00 C ATOM 67 O ASN A 5 1.640 -3.640 -10.385 1.00 0.00 O ATOM 68 CB ASN A 5 3.786 -5.111 -9.530 1.00 0.00 C ATOM 69 CG ASN A 5 4.855 -5.907 -8.811 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.142 -5.634 -7.656 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.468 -6.909 -9.478 1.00 0.00 N ATOM 0 H ASN A 5 2.064 -5.807 -7.721 1.00 0.00 H new ATOM 0 HA ASN A 5 3.759 -3.389 -8.230 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.067 -5.793 -9.984 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.240 -4.540 -10.340 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.192 -7.461 -9.017 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.207 -7.114 -10.443 1.00 0.00 H new ATOM 78 N VAL A 6 1.223 -2.495 -8.477 1.00 0.00 N ATOM 79 CA VAL A 6 0.056 -1.798 -9.027 1.00 0.00 C ATOM 80 C VAL A 6 0.446 -0.400 -9.451 1.00 0.00 C ATOM 81 O VAL A 6 1.209 0.222 -8.729 1.00 0.00 O ATOM 82 CB VAL A 6 -1.098 -1.764 -7.982 1.00 0.00 C ATOM 83 CG1 VAL A 6 -2.338 -0.997 -8.520 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.495 -3.213 -7.584 1.00 0.00 C ATOM 0 H VAL A 6 1.460 -2.240 -7.518 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.302 -2.337 -9.904 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.737 -1.232 -7.102 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.122 -0.995 -7.762 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.057 0.030 -8.754 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.706 -1.487 -9.421 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.303 -3.181 -6.853 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.828 -3.755 -8.469 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.633 -3.720 -7.151 1.00 0.00 H new ATOM 94 N LYS A 7 -0.059 0.118 -10.602 1.00 0.00 N ATOM 95 CA LYS A 7 0.307 1.469 -11.024 1.00 0.00 C ATOM 96 C LYS A 7 -0.404 2.422 -10.085 1.00 0.00 C ATOM 97 O LYS A 7 -1.563 2.720 -10.327 1.00 0.00 O ATOM 98 CB LYS A 7 -0.076 1.737 -12.510 1.00 0.00 C ATOM 99 CG LYS A 7 0.373 3.141 -13.014 1.00 0.00 C ATOM 100 CD LYS A 7 1.749 3.165 -13.745 1.00 0.00 C ATOM 101 CE LYS A 7 2.946 2.682 -12.886 1.00 0.00 C ATOM 102 NZ LYS A 7 4.226 2.917 -13.587 1.00 0.00 N ATOM 0 H LYS A 7 -0.699 -0.372 -11.227 1.00 0.00 H new ATOM 0 HA LYS A 7 1.387 1.607 -10.973 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.376 0.970 -13.139 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.156 1.646 -12.623 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.388 3.529 -13.691 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.418 3.820 -12.162 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.683 2.541 -14.636 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.948 4.182 -14.083 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.948 3.206 -11.930 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.836 1.620 -12.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.013 2.586 -12.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.229 2.397 -14.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.338 3.934 -13.774 1.00 0.00 H new ATOM 116 N CYS A 8 0.262 2.902 -9.012 1.00 0.00 N ATOM 117 CA CYS A 8 -0.412 3.766 -8.046 1.00 0.00 C ATOM 118 C CYS A 8 -0.359 5.196 -8.511 1.00 0.00 C ATOM 119 O CYS A 8 0.452 5.503 -9.371 1.00 0.00 O ATOM 120 CB CYS A 8 0.275 3.731 -6.655 1.00 0.00 C ATOM 121 SG CYS A 8 1.884 4.602 -6.629 1.00 0.00 S ATOM 0 H CYS A 8 1.241 2.706 -8.804 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.435 3.400 -7.965 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.388 4.183 -5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.425 2.694 -6.356 1.00 0.00 H new ATOM 126 N LYS A 9 -1.195 6.069 -7.898 1.00 0.00 N ATOM 127 CA LYS A 9 -1.020 7.514 -8.015 1.00 0.00 C ATOM 128 C LYS A 9 -0.794 8.092 -6.639 1.00 0.00 C ATOM 129 O LYS A 9 0.148 8.861 -6.481 1.00 0.00 O ATOM 130 CB LYS A 9 -2.248 8.149 -8.721 1.00 0.00 C ATOM 131 CG LYS A 9 -2.108 9.691 -8.857 1.00 0.00 C ATOM 132 CD LYS A 9 -3.344 10.377 -9.507 1.00 0.00 C ATOM 133 CE LYS A 9 -3.470 10.094 -11.028 1.00 0.00 C ATOM 134 NZ LYS A 9 -2.233 10.484 -11.735 1.00 0.00 N ATOM 0 H LYS A 9 -1.989 5.787 -7.323 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.149 7.740 -8.630 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.366 7.707 -9.710 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.151 7.915 -8.157 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.943 10.120 -7.869 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.224 9.915 -9.453 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.248 10.034 -9.004 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.279 11.453 -9.348 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.669 9.035 -11.191 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.317 10.644 -11.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.426 10.563 -12.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.901 11.401 -11.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.500 9.763 -11.576 1.00 0.00 H new ATOM 148 N ILE A 10 -1.652 7.747 -5.630 1.00 0.00 N ATOM 149 CA ILE A 10 -1.505 8.273 -4.270 1.00 0.00 C ATOM 150 C ILE A 10 -1.340 7.177 -3.200 1.00 0.00 C ATOM 151 O ILE A 10 -1.989 6.133 -3.185 1.00 0.00 O ATOM 152 CB ILE A 10 -2.631 9.319 -3.935 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.023 8.846 -4.455 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.272 10.747 -4.480 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.246 9.597 -3.858 1.00 0.00 C ATOM 0 H ILE A 10 -2.440 7.111 -5.750 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.559 8.814 -4.243 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.694 9.390 -2.849 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.044 8.956 -5.539 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.130 7.783 -4.240 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.072 11.444 -4.230 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.341 11.086 -4.026 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.153 10.704 -5.563 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.164 9.193 -4.284 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.260 9.467 -2.776 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.172 10.658 -4.095 1.00 0.00 H new ATOM 167 N SER A 11 -0.418 7.433 -2.242 1.00 0.00 N ATOM 168 CA SER A 11 -0.171 6.476 -1.164 1.00 0.00 C ATOM 169 C SER A 11 -1.478 6.198 -0.471 1.00 0.00 C ATOM 170 O SER A 11 -1.685 5.059 -0.084 1.00 0.00 O ATOM 171 CB SER A 11 0.853 6.970 -0.102 1.00 0.00 C ATOM 172 OG SER A 11 0.346 8.070 0.674 1.00 0.00 O ATOM 0 H SER A 11 0.151 8.279 -2.202 1.00 0.00 H new ATOM 0 HA SER A 11 0.258 5.585 -1.623 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.109 6.146 0.564 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.773 7.274 -0.601 1.00 0.00 H new ATOM 0 HG SER A 11 1.020 8.347 1.329 1.00 0.00 H new ATOM 178 N ARG A 12 -2.384 7.189 -0.315 1.00 0.00 N ATOM 179 CA ARG A 12 -3.668 6.904 0.325 1.00 0.00 C ATOM 180 C ARG A 12 -4.468 5.871 -0.445 1.00 0.00 C ATOM 181 O ARG A 12 -5.079 5.033 0.198 1.00 0.00 O ATOM 182 CB ARG A 12 -4.505 8.213 0.449 1.00 0.00 C ATOM 183 CG ARG A 12 -5.900 8.029 1.115 1.00 0.00 C ATOM 184 CD ARG A 12 -5.821 7.708 2.635 1.00 0.00 C ATOM 185 NE ARG A 12 -7.130 7.377 3.197 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.348 7.216 4.481 1.00 0.00 C ATOM 187 NH1 ARG A 12 -6.430 7.323 5.412 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.579 6.923 4.810 1.00 0.00 N ATOM 0 H ARG A 12 -2.250 8.155 -0.614 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.455 6.500 1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.934 8.940 1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.645 8.635 -0.546 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.485 8.938 0.973 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.433 7.224 0.608 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.138 6.874 2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.406 8.565 3.165 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.916 7.265 2.556 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.468 7.546 5.156 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.678 7.183 6.391 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.293 6.834 4.087 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.825 6.783 5.790 1.00 0.00 H new ATOM 202 N GLN A 13 -4.509 5.887 -1.797 1.00 0.00 N ATOM 203 CA GLN A 13 -5.379 4.941 -2.503 1.00 0.00 C ATOM 204 C GLN A 13 -4.861 3.531 -2.387 1.00 0.00 C ATOM 205 O GLN A 13 -5.685 2.637 -2.504 1.00 0.00 O ATOM 206 CB GLN A 13 -5.696 5.215 -4.002 1.00 0.00 C ATOM 207 CG GLN A 13 -4.569 4.740 -4.965 1.00 0.00 C ATOM 208 CD GLN A 13 -4.843 5.168 -6.384 1.00 0.00 C ATOM 209 OE1 GLN A 13 -4.132 6.032 -6.872 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.852 4.591 -7.068 1.00 0.00 N ATOM 0 H GLN A 13 -3.972 6.518 -2.392 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.325 5.089 -1.981 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.627 4.713 -4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.859 6.284 -4.143 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.613 5.148 -4.638 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.484 3.654 -4.921 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.423 3.872 -6.624 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.044 4.873 -8.029 1.00 0.00 H new ATOM 219 N CYS A 14 -3.541 3.299 -2.181 1.00 0.00 N ATOM 220 CA CYS A 14 -3.120 1.929 -1.838 1.00 0.00 C ATOM 221 C CYS A 14 -3.273 1.612 -0.359 1.00 0.00 C ATOM 222 O CYS A 14 -3.338 0.445 -0.001 1.00 0.00 O ATOM 223 CB CYS A 14 -1.642 1.655 -2.172 1.00 0.00 C ATOM 224 SG CYS A 14 -1.308 1.762 -3.946 1.00 0.00 S ATOM 0 H CYS A 14 -2.797 3.994 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.780 1.304 -2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.013 2.371 -1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.368 0.663 -1.812 1.00 0.00 H new ATOM 229 N LEU A 15 -3.307 2.629 0.533 1.00 0.00 N ATOM 230 CA LEU A 15 -3.469 2.379 1.958 1.00 0.00 C ATOM 231 C LEU A 15 -4.850 1.806 2.192 1.00 0.00 C ATOM 232 O LEU A 15 -4.941 0.907 3.012 1.00 0.00 O ATOM 233 CB LEU A 15 -3.200 3.690 2.750 1.00 0.00 C ATOM 234 CG LEU A 15 -3.506 3.638 4.269 1.00 0.00 C ATOM 235 CD1 LEU A 15 -2.790 2.462 4.992 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.092 4.980 4.936 1.00 0.00 C ATOM 0 H LEU A 15 -3.224 3.614 0.282 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.747 1.648 2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.153 3.962 2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.795 4.488 2.306 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.579 3.475 4.369 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.043 2.479 6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.113 1.516 4.557 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.711 2.566 4.875 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.309 4.938 6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.025 5.145 4.789 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.652 5.799 4.484 1.00 0.00 H new ATOM 248 N GLU A 16 -5.939 2.249 1.517 1.00 0.00 N ATOM 249 CA GLU A 16 -7.240 1.622 1.789 1.00 0.00 C ATOM 250 C GLU A 16 -7.185 0.102 1.650 1.00 0.00 C ATOM 251 O GLU A 16 -7.411 -0.544 2.661 1.00 0.00 O ATOM 252 CB GLU A 16 -8.473 2.198 1.025 1.00 0.00 C ATOM 253 CG GLU A 16 -8.930 3.604 1.512 1.00 0.00 C ATOM 254 CD GLU A 16 -7.912 4.675 1.218 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.867 5.148 0.051 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.157 5.058 2.151 1.00 0.00 O ATOM 0 H GLU A 16 -5.942 2.995 0.821 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.418 1.893 2.830 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.234 2.255 -0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.306 1.503 1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.874 3.862 1.032 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.117 3.570 2.585 1.00 0.00 H new ATOM 263 N PRO A 17 -6.911 -0.561 0.499 1.00 0.00 N ATOM 264 CA PRO A 17 -6.972 -2.020 0.467 1.00 0.00 C ATOM 265 C PRO A 17 -5.890 -2.669 1.299 1.00 0.00 C ATOM 266 O PRO A 17 -6.113 -3.778 1.760 1.00 0.00 O ATOM 267 CB PRO A 17 -6.799 -2.291 -1.049 1.00 0.00 C ATOM 268 CG PRO A 17 -5.983 -1.075 -1.546 1.00 0.00 C ATOM 269 CD PRO A 17 -6.592 0.106 -0.751 1.00 0.00 C ATOM 0 HA PRO A 17 -7.885 -2.435 0.893 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.273 -3.228 -1.231 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.761 -2.362 -1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.919 -1.193 -1.341 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.086 -0.933 -2.622 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.885 0.925 -0.617 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.474 0.523 -1.237 1.00 0.00 H new ATOM 277 N CYS A 18 -4.719 -2.035 1.541 1.00 0.00 N ATOM 278 CA CYS A 18 -3.774 -2.653 2.469 1.00 0.00 C ATOM 279 C CYS A 18 -4.500 -2.815 3.798 1.00 0.00 C ATOM 280 O CYS A 18 -4.393 -3.835 4.468 1.00 0.00 O ATOM 281 CB CYS A 18 -2.484 -1.807 2.666 1.00 0.00 C ATOM 282 SG CYS A 18 -1.489 -1.481 1.165 1.00 0.00 S ATOM 0 H CYS A 18 -4.426 -1.149 1.129 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.447 -3.611 2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.767 -0.849 3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.850 -2.315 3.393 1.00 0.00 H new ATOM 287 N LYS A 19 -5.277 -1.799 4.231 1.00 0.00 N ATOM 288 CA LYS A 19 -5.955 -1.903 5.520 1.00 0.00 C ATOM 289 C LYS A 19 -6.929 -3.059 5.436 1.00 0.00 C ATOM 290 O LYS A 19 -6.841 -3.956 6.260 1.00 0.00 O ATOM 291 CB LYS A 19 -6.622 -0.559 5.946 1.00 0.00 C ATOM 292 CG LYS A 19 -6.829 -0.402 7.482 1.00 0.00 C ATOM 293 CD LYS A 19 -7.939 -1.313 8.073 1.00 0.00 C ATOM 294 CE LYS A 19 -8.022 -1.166 9.616 1.00 0.00 C ATOM 295 NZ LYS A 19 -6.749 -1.576 10.246 1.00 0.00 N ATOM 0 H LYS A 19 -5.441 -0.931 3.721 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.233 -2.105 6.311 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.007 0.267 5.588 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.589 -0.474 5.451 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.888 -0.620 7.988 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.074 0.638 7.700 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.900 -1.055 7.628 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.736 -2.352 7.814 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.247 -0.132 9.877 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.838 -1.777 10.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.903 -1.749 11.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.403 -2.447 9.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.044 -0.821 10.127 1.00 0.00 H new ATOM 309 N LYS A 20 -7.861 -3.066 4.450 1.00 0.00 N ATOM 310 CA LYS A 20 -8.923 -4.077 4.457 1.00 0.00 C ATOM 311 C LYS A 20 -8.362 -5.476 4.591 1.00 0.00 C ATOM 312 O LYS A 20 -8.970 -6.282 5.278 1.00 0.00 O ATOM 313 CB LYS A 20 -9.908 -3.998 3.247 1.00 0.00 C ATOM 314 CG LYS A 20 -9.446 -4.796 1.995 1.00 0.00 C ATOM 315 CD LYS A 20 -10.352 -4.524 0.763 1.00 0.00 C ATOM 316 CE LYS A 20 -9.835 -5.235 -0.520 1.00 0.00 C ATOM 317 NZ LYS A 20 -9.842 -6.708 -0.411 1.00 0.00 N ATOM 0 H LYS A 20 -7.893 -2.406 3.673 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.517 -3.841 5.340 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.883 -4.370 3.562 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.041 -2.952 2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.417 -4.528 1.754 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.453 -5.862 2.222 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.366 -4.861 0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.405 -3.450 0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.453 -4.937 -1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.820 -4.897 -0.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.487 -7.123 -1.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.231 -7.001 0.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.813 -7.039 -0.238 1.00 0.00 H new ATOM 331 N ALA A 21 -7.211 -5.790 3.951 1.00 0.00 N ATOM 332 CA ALA A 21 -6.663 -7.141 4.070 1.00 0.00 C ATOM 333 C ALA A 21 -6.263 -7.370 5.512 1.00 0.00 C ATOM 334 O ALA A 21 -6.768 -8.293 6.132 1.00 0.00 O ATOM 335 CB ALA A 21 -5.462 -7.368 3.111 1.00 0.00 C ATOM 0 H ALA A 21 -6.670 -5.148 3.372 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.426 -7.862 3.778 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.086 -8.384 3.233 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.786 -7.222 2.081 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.669 -6.658 3.346 1.00 0.00 H new ATOM 341 N GLY A 22 -5.364 -6.519 6.056 1.00 0.00 N ATOM 342 CA GLY A 22 -4.983 -6.615 7.469 1.00 0.00 C ATOM 343 C GLY A 22 -3.617 -6.016 7.734 1.00 0.00 C ATOM 344 O GLY A 22 -2.764 -6.677 8.315 1.00 0.00 O ATOM 0 H GLY A 22 -4.899 -5.771 5.541 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.727 -6.104 8.080 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.985 -7.661 7.774 1.00 0.00 H new ATOM 348 N MET A 23 -3.401 -4.752 7.291 1.00 0.00 N ATOM 349 CA MET A 23 -2.068 -4.161 7.325 1.00 0.00 C ATOM 350 C MET A 23 -2.042 -2.958 8.230 1.00 0.00 C ATOM 351 O MET A 23 -2.969 -2.166 8.167 1.00 0.00 O ATOM 352 CB MET A 23 -1.678 -3.778 5.873 1.00 0.00 C ATOM 353 CG MET A 23 -1.805 -4.989 4.898 1.00 0.00 C ATOM 354 SD MET A 23 -0.217 -5.799 4.542 1.00 0.00 S ATOM 355 CE MET A 23 -0.813 -7.156 3.489 1.00 0.00 C ATOM 0 H MET A 23 -4.128 -4.143 6.915 1.00 0.00 H new ATOM 0 HA MET A 23 -1.348 -4.876 7.724 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.317 -2.965 5.528 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.654 -3.406 5.858 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.490 -5.721 5.327 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.248 -4.648 3.962 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.031 -7.767 3.171 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.515 -7.772 4.051 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.313 -6.744 2.613 1.00 0.00 H new ATOM 365 N ARG A 24 -0.989 -2.807 9.069 1.00 0.00 N ATOM 366 CA ARG A 24 -0.898 -1.620 9.907 1.00 0.00 C ATOM 367 C ARG A 24 -0.484 -0.465 9.026 1.00 0.00 C ATOM 368 O ARG A 24 -0.925 0.630 9.340 1.00 0.00 O ATOM 369 CB ARG A 24 0.105 -1.823 11.078 1.00 0.00 C ATOM 370 CG ARG A 24 0.227 -0.620 12.058 1.00 0.00 C ATOM 371 CD ARG A 24 -0.928 -0.530 13.094 1.00 0.00 C ATOM 372 NE ARG A 24 -0.727 -1.518 14.157 1.00 0.00 N ATOM 373 CZ ARG A 24 0.120 -1.365 15.151 1.00 0.00 C ATOM 374 NH1 ARG A 24 0.904 -0.328 15.328 1.00 0.00 N ATOM 375 NH2 ARG A 24 0.156 -2.350 16.010 1.00 0.00 N ATOM 0 H ARG A 24 -0.224 -3.474 9.172 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.865 -1.415 10.365 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.195 -2.704 11.645 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.090 -2.033 10.660 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.175 -0.693 12.591 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.257 0.304 11.481 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.967 0.472 13.521 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.884 -0.704 12.601 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.277 -2.376 14.124 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.886 0.445 14.662 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.532 -0.295 16.131 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.448 -3.162 15.881 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.788 -2.307 16.810 1.00 0.00 H new ATOM 389 N PHE A 25 0.329 -0.651 7.947 1.00 0.00 N ATOM 390 CA PHE A 25 0.756 0.530 7.175 1.00 0.00 C ATOM 391 C PHE A 25 0.656 0.324 5.681 1.00 0.00 C ATOM 392 O PHE A 25 0.443 -0.802 5.259 1.00 0.00 O ATOM 393 CB PHE A 25 2.203 0.954 7.545 1.00 0.00 C ATOM 394 CG PHE A 25 2.447 0.911 9.060 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.159 2.025 9.855 1.00 0.00 C ATOM 396 CD2 PHE A 25 2.978 -0.237 9.654 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.503 2.026 11.215 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.326 -0.238 11.010 1.00 0.00 C ATOM 399 CZ PHE A 25 3.107 0.907 11.783 1.00 0.00 C ATOM 0 H PHE A 25 0.678 -1.550 7.615 1.00 0.00 H new ATOM 0 HA PHE A 25 0.064 1.327 7.447 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.913 0.295 7.045 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.390 1.963 7.176 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.671 2.885 9.421 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.121 -1.130 9.063 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.299 2.896 11.822 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.762 -1.119 11.457 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.406 0.923 12.821 1.00 0.00 H new ATOM 409 N GLY A 26 0.822 1.401 4.870 1.00 0.00 N ATOM 410 CA GLY A 26 0.833 1.233 3.419 1.00 0.00 C ATOM 411 C GLY A 26 1.462 2.411 2.707 1.00 0.00 C ATOM 412 O GLY A 26 1.076 3.527 3.019 1.00 0.00 O ATOM 0 H GLY A 26 0.945 2.360 5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.379 0.325 3.165 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.189 1.100 3.063 1.00 0.00 H new ATOM 416 N LYS A 27 2.422 2.186 1.768 1.00 0.00 N ATOM 417 CA LYS A 27 3.200 3.291 1.190 1.00 0.00 C ATOM 418 C LYS A 27 3.326 3.074 -0.307 1.00 0.00 C ATOM 419 O LYS A 27 3.402 1.911 -0.671 1.00 0.00 O ATOM 420 CB LYS A 27 4.576 3.264 1.940 1.00 0.00 C ATOM 421 CG LYS A 27 5.195 4.668 2.196 1.00 0.00 C ATOM 422 CD LYS A 27 5.776 5.337 0.915 1.00 0.00 C ATOM 423 CE LYS A 27 5.336 6.818 0.765 1.00 0.00 C ATOM 424 NZ LYS A 27 5.923 7.665 1.825 1.00 0.00 N ATOM 0 H LYS A 27 2.664 1.263 1.408 1.00 0.00 H new ATOM 0 HA LYS A 27 2.737 4.270 1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.445 2.758 2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.281 2.670 1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.432 5.320 2.622 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.987 4.576 2.939 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.864 5.286 0.944 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.454 4.775 0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.640 7.192 -0.212 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.249 6.882 0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.610 8.648 1.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.612 7.321 2.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.961 7.622 1.769 1.00 0.00 H new ATOM 438 N CYS A 28 3.353 4.118 -1.185 1.00 0.00 N ATOM 439 CA CYS A 28 3.679 3.911 -2.602 1.00 0.00 C ATOM 440 C CYS A 28 4.964 4.636 -2.935 1.00 0.00 C ATOM 441 O CYS A 28 5.069 5.786 -2.536 1.00 0.00 O ATOM 442 CB CYS A 28 2.614 4.407 -3.625 1.00 0.00 C ATOM 443 SG CYS A 28 2.978 3.600 -5.239 1.00 0.00 S ATOM 0 H CYS A 28 3.156 5.086 -0.931 1.00 0.00 H new ATOM 0 HA CYS A 28 3.744 2.828 -2.704 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.610 4.152 -3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.652 5.492 -3.722 1.00 0.00 H new ATOM 448 N MET A 29 5.921 4.013 -3.668 1.00 0.00 N ATOM 449 CA MET A 29 7.112 4.739 -4.126 1.00 0.00 C ATOM 450 C MET A 29 7.234 4.551 -5.618 1.00 0.00 C ATOM 451 O MET A 29 6.644 3.604 -6.111 1.00 0.00 O ATOM 452 CB MET A 29 8.396 4.226 -3.425 1.00 0.00 C ATOM 453 CG MET A 29 8.347 4.487 -1.899 1.00 0.00 C ATOM 454 SD MET A 29 9.962 4.015 -1.196 1.00 0.00 S ATOM 455 CE MET A 29 9.755 4.540 0.533 1.00 0.00 C ATOM 0 H MET A 29 5.886 3.032 -3.945 1.00 0.00 H new ATOM 0 HA MET A 29 7.003 5.794 -3.876 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.512 3.158 -3.610 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.268 4.720 -3.853 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.136 5.537 -1.698 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.547 3.908 -1.439 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.663 4.316 1.092 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.563 5.612 0.567 1.00 0.00 H new ATOM 0 HE3 MET A 29 8.915 4.006 0.977 1.00 0.00 H new ATOM 465 N ASN A 30 7.973 5.425 -6.347 1.00 0.00 N ATOM 466 CA ASN A 30 8.086 5.274 -7.800 1.00 0.00 C ATOM 467 C ASN A 30 6.696 5.057 -8.363 1.00 0.00 C ATOM 468 O ASN A 30 5.971 6.036 -8.435 1.00 0.00 O ATOM 469 CB ASN A 30 9.152 4.191 -8.126 1.00 0.00 C ATOM 470 CG ASN A 30 9.258 3.908 -9.609 1.00 0.00 C ATOM 471 OD1 ASN A 30 8.871 4.751 -10.404 1.00 0.00 O ATOM 472 ND2 ASN A 30 9.779 2.729 -10.020 1.00 0.00 N ATOM 0 H ASN A 30 8.483 6.217 -5.956 1.00 0.00 H new ATOM 0 HA ASN A 30 8.460 6.168 -8.298 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.122 4.517 -7.752 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.901 3.269 -7.601 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.857 2.525 -11.016 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.094 2.044 -9.333 1.00 0.00 H new ATOM 479 N GLY A 31 6.279 3.821 -8.734 1.00 0.00 N ATOM 480 CA GLY A 31 4.885 3.594 -9.105 1.00 0.00 C ATOM 481 C GLY A 31 4.356 2.263 -8.619 1.00 0.00 C ATOM 482 O GLY A 31 3.385 1.817 -9.211 1.00 0.00 O ATOM 0 H GLY A 31 6.878 2.997 -8.780 1.00 0.00 H new ATOM 0 HA2 GLY A 31 4.270 4.395 -8.695 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.790 3.643 -10.190 1.00 0.00 H new ATOM 486 N LYS A 32 4.920 1.639 -7.555 1.00 0.00 N ATOM 487 CA LYS A 32 4.456 0.328 -7.093 1.00 0.00 C ATOM 488 C LYS A 32 4.110 0.450 -5.633 1.00 0.00 C ATOM 489 O LYS A 32 4.705 1.296 -4.981 1.00 0.00 O ATOM 490 CB LYS A 32 5.576 -0.726 -7.284 1.00 0.00 C ATOM 491 CG LYS A 32 5.894 -0.906 -8.793 1.00 0.00 C ATOM 492 CD LYS A 32 7.246 -1.620 -9.070 1.00 0.00 C ATOM 493 CE LYS A 32 7.293 -3.077 -8.541 1.00 0.00 C ATOM 494 NZ LYS A 32 7.275 -3.131 -7.066 1.00 0.00 N ATOM 0 H LYS A 32 5.690 2.028 -7.011 1.00 0.00 H new ATOM 0 HA LYS A 32 3.584 0.010 -7.665 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.474 -0.413 -6.751 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.266 -1.679 -6.855 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.091 -1.477 -9.258 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.907 0.073 -9.271 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.432 -1.625 -10.144 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.051 -1.048 -8.609 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.442 -3.633 -8.934 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.193 -3.568 -8.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.916 -3.882 -6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.587 -2.217 -6.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.309 -3.333 -6.738 1.00 0.00 H new ATOM 508 N CYS A 33 3.158 -0.372 -5.127 1.00 0.00 N ATOM 509 CA CYS A 33 2.678 -0.194 -3.762 1.00 0.00 C ATOM 510 C CYS A 33 3.221 -1.265 -2.854 1.00 0.00 C ATOM 511 O CYS A 33 3.608 -2.322 -3.328 1.00 0.00 O ATOM 512 CB CYS A 33 1.131 -0.071 -3.685 1.00 0.00 C ATOM 513 SG CYS A 33 0.717 1.677 -3.973 1.00 0.00 S ATOM 0 H CYS A 33 2.726 -1.141 -5.639 1.00 0.00 H new ATOM 0 HA CYS A 33 3.065 0.760 -3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.657 -0.707 -4.432 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.767 -0.397 -2.711 1.00 0.00 H new ATOM 518 N HIS A 34 3.260 -0.960 -1.535 1.00 0.00 N ATOM 519 CA HIS A 34 3.848 -1.866 -0.554 1.00 0.00 C ATOM 520 C HIS A 34 2.822 -1.979 0.547 1.00 0.00 C ATOM 521 O HIS A 34 2.527 -0.952 1.138 1.00 0.00 O ATOM 522 CB HIS A 34 5.177 -1.209 -0.098 1.00 0.00 C ATOM 523 CG HIS A 34 6.114 -1.246 -1.281 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.993 -2.205 -1.451 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.190 -0.365 -2.300 1.00 0.00 C ATOM 526 CE1 HIS A 34 7.649 -2.008 -2.550 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.235 -0.955 -3.093 1.00 0.00 N ATOM 0 H HIS A 34 2.890 -0.095 -1.140 1.00 0.00 H new ATOM 0 HA HIS A 34 4.081 -2.867 -0.917 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.008 -0.183 0.229 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.603 -1.747 0.749 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.622 0.537 -2.473 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.428 -2.648 -2.937 1.00 0.00 H new ATOM 0 HE2 HIS A 34 7.589 -0.573 -3.970 1.00 0.00 H new ATOM 535 N CYS A 35 2.258 -3.182 0.818 1.00 0.00 N ATOM 536 CA CYS A 35 1.282 -3.326 1.892 1.00 0.00 C ATOM 537 C CYS A 35 2.021 -3.960 3.053 1.00 0.00 C ATOM 538 O CYS A 35 2.699 -4.945 2.808 1.00 0.00 O ATOM 539 CB CYS A 35 0.042 -4.138 1.454 1.00 0.00 C ATOM 540 SG CYS A 35 -1.127 -3.301 0.324 1.00 0.00 S ATOM 0 H CYS A 35 2.466 -4.042 0.311 1.00 0.00 H new ATOM 0 HA CYS A 35 0.875 -2.357 2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.387 -5.053 0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.504 -4.436 2.349 1.00 0.00 H new ATOM 545 N THR A 36 1.932 -3.407 4.291 1.00 0.00 N ATOM 546 CA THR A 36 2.805 -3.834 5.387 1.00 0.00 C ATOM 547 C THR A 36 1.974 -4.552 6.439 1.00 0.00 C ATOM 548 O THR A 36 1.259 -3.844 7.142 1.00 0.00 O ATOM 549 CB THR A 36 3.504 -2.584 5.987 1.00 0.00 C ATOM 550 OG1 THR A 36 4.244 -1.872 4.977 1.00 0.00 O ATOM 551 CG2 THR A 36 4.496 -2.978 7.111 1.00 0.00 C ATOM 0 H THR A 36 1.269 -2.674 4.541 1.00 0.00 H new ATOM 0 HA THR A 36 3.568 -4.522 5.023 1.00 0.00 H new ATOM 0 HB THR A 36 2.715 -1.951 6.393 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.674 -1.088 5.378 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.969 -2.081 7.510 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.958 -3.490 7.909 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.260 -3.641 6.706 1.00 0.00 H new ATOM 559 N PRO A 37 2.039 -5.913 6.555 1.00 0.00 N ATOM 560 CA PRO A 37 1.070 -6.669 7.339 1.00 0.00 C ATOM 561 C PRO A 37 1.319 -6.574 8.816 1.00 0.00 C ATOM 562 O PRO A 37 2.450 -6.301 9.187 1.00 0.00 O ATOM 563 CB PRO A 37 1.349 -8.110 6.841 1.00 0.00 C ATOM 564 CG PRO A 37 2.861 -8.090 6.538 1.00 0.00 C ATOM 565 CD PRO A 37 3.060 -6.704 5.881 1.00 0.00 C ATOM 0 HA PRO A 37 0.046 -6.317 7.212 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.100 -8.853 7.598 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.763 -8.350 5.954 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.457 -8.197 7.444 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.150 -8.900 5.869 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.062 -6.310 6.050 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.908 -6.736 4.802 1.00 0.00 H new ATOM 573 N LYS A 38 0.291 -6.815 9.668 1.00 0.00 N ATOM 574 CA LYS A 38 0.577 -6.869 11.102 1.00 0.00 C ATOM 575 C LYS A 38 -0.507 -7.618 11.837 1.00 0.00 C ATOM 576 O LYS A 38 -0.880 -7.285 12.950 1.00 0.00 O ATOM 577 CB LYS A 38 0.821 -5.439 11.661 1.00 0.00 C ATOM 578 CG LYS A 38 1.843 -5.417 12.831 1.00 0.00 C ATOM 579 CD LYS A 38 2.130 -3.967 13.307 1.00 0.00 C ATOM 580 CE LYS A 38 3.211 -3.928 14.418 1.00 0.00 C ATOM 581 NZ LYS A 38 3.430 -2.540 14.873 1.00 0.00 N ATOM 582 OXT LYS A 38 -1.073 -8.672 11.255 1.00 0.00 O ATOM 0 H LYS A 38 -0.682 -6.965 9.400 1.00 0.00 H new ATOM 0 HA LYS A 38 1.498 -7.429 11.264 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.181 -4.796 10.858 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.126 -5.021 12.003 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.457 -6.005 13.664 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.773 -5.888 12.512 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.458 -3.365 12.460 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.209 -3.518 13.680 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.901 -4.549 15.259 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.145 -4.346 14.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.331 -2.482 15.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.462 -1.906 14.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.652 -2.253 15.500 1.00 0.00 H new