USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 297 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 10 ASN : amide:sc= -2.77! K(o=-9.1!,f=-11) USER MOD Set 1.2: A 12 ASN : amide:sc= -6.37! C(o=-9.1!,f=-8.1!) USER MOD Single : A 1 ALA N :NH3+ 169:sc= 0 (180deg=-0.117) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 108:sc= 1.26 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.253 K(o=-0.25,f=-0.92) USER MOD Single : A 14 THR OG1 : rot -150:sc= -1.91! USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.23! C(o=-1.2!,f=-7.5!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -169:sc=-0.00137 (180deg=-0.118) USER MOD Single : A 40 ASN : amide:sc= -1.21! K(o=-1.2!,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.286 9.661 -11.690 1.00 0.00 N ATOM 2 CA ALA A 1 4.421 10.235 -10.932 1.00 0.00 C ATOM 3 C ALA A 1 4.128 11.671 -10.526 1.00 0.00 C ATOM 4 O ALA A 1 5.007 12.532 -10.577 1.00 0.00 O ATOM 5 CB ALA A 1 5.702 10.164 -11.751 1.00 0.00 C ATOM 0 H1 ALA A 1 3.574 8.757 -12.115 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.484 9.501 -11.047 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.001 10.321 -12.441 1.00 0.00 H new ATOM 0 HA ALA A 1 4.557 9.645 -10.026 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.525 10.591 -11.177 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.925 9.124 -11.987 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.574 10.727 -12.676 1.00 0.00 H new ATOM 13 N THR A 2 2.893 11.918 -10.107 1.00 0.00 N ATOM 14 CA THR A 2 2.483 13.238 -9.666 1.00 0.00 C ATOM 15 C THR A 2 3.069 13.505 -8.267 1.00 0.00 C ATOM 16 O THR A 2 4.281 13.710 -8.151 1.00 0.00 O ATOM 17 CB THR A 2 0.938 13.351 -9.694 1.00 0.00 C ATOM 18 OG1 THR A 2 0.466 13.012 -11.008 1.00 0.00 O ATOM 19 CG2 THR A 2 0.471 14.759 -9.344 1.00 0.00 C ATOM 0 H THR A 2 2.156 11.214 -10.065 1.00 0.00 H new ATOM 0 HA THR A 2 2.868 14.002 -10.341 1.00 0.00 H new ATOM 0 HB THR A 2 0.534 12.665 -8.950 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.511 13.080 -11.032 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.618 14.799 -9.374 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.816 15.019 -8.343 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.880 15.468 -10.064 1.00 0.00 H new ATOM 27 N CYS A 3 2.231 13.449 -7.222 1.00 0.00 N ATOM 28 CA CYS A 3 2.660 13.630 -5.830 1.00 0.00 C ATOM 29 C CYS A 3 3.785 14.660 -5.667 1.00 0.00 C ATOM 30 O CYS A 3 3.567 15.858 -5.853 1.00 0.00 O ATOM 31 CB CYS A 3 3.066 12.272 -5.246 1.00 0.00 C ATOM 32 SG CYS A 3 4.143 11.274 -6.335 1.00 0.00 S ATOM 0 H CYS A 3 1.231 13.276 -7.321 1.00 0.00 H new ATOM 0 HA CYS A 3 1.813 14.035 -5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.580 12.436 -4.299 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.164 11.701 -5.025 1.00 0.00 H new ATOM 37 N ASP A 4 4.977 14.175 -5.314 1.00 0.00 N ATOM 38 CA ASP A 4 6.154 15.020 -5.115 1.00 0.00 C ATOM 39 C ASP A 4 6.445 15.865 -6.351 1.00 0.00 C ATOM 40 O ASP A 4 6.077 17.042 -6.405 1.00 0.00 O ATOM 41 CB ASP A 4 7.368 14.140 -4.790 1.00 0.00 C ATOM 42 CG ASP A 4 8.675 14.910 -4.708 1.00 0.00 C ATOM 43 OD1 ASP A 4 8.833 15.726 -3.776 1.00 0.00 O ATOM 44 OD2 ASP A 4 9.553 14.695 -5.574 1.00 0.00 O ATOM 0 H ASP A 4 5.153 13.182 -5.158 1.00 0.00 H new ATOM 0 HA ASP A 4 5.953 15.696 -4.284 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.195 13.633 -3.841 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.459 13.366 -5.552 1.00 0.00 H new ATOM 49 N LEU A 5 7.092 15.253 -7.340 1.00 0.00 N ATOM 50 CA LEU A 5 7.445 15.920 -8.587 1.00 0.00 C ATOM 51 C LEU A 5 8.341 15.005 -9.409 1.00 0.00 C ATOM 52 O LEU A 5 7.856 14.178 -10.179 1.00 0.00 O ATOM 53 CB LEU A 5 8.166 17.252 -8.320 1.00 0.00 C ATOM 54 CG LEU A 5 8.426 18.118 -9.553 1.00 0.00 C ATOM 55 CD1 LEU A 5 7.117 18.479 -10.239 1.00 0.00 C ATOM 56 CD2 LEU A 5 9.187 19.373 -9.164 1.00 0.00 C ATOM 0 H LEU A 5 7.386 14.277 -7.297 1.00 0.00 H new ATOM 0 HA LEU A 5 6.529 16.137 -9.136 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.574 17.830 -7.610 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.121 17.038 -7.840 1.00 0.00 H new ATOM 0 HG LEU A 5 9.034 17.547 -10.255 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.323 19.095 -11.114 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.605 17.568 -10.549 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.484 19.033 -9.546 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.365 19.980 -10.051 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.601 19.945 -8.444 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.141 19.096 -8.716 1.00 0.00 H new ATOM 68 N ALA A 6 9.649 15.149 -9.220 1.00 0.00 N ATOM 69 CA ALA A 6 10.629 14.339 -9.926 1.00 0.00 C ATOM 70 C ALA A 6 12.012 14.529 -9.318 1.00 0.00 C ATOM 71 O ALA A 6 12.998 14.676 -10.039 1.00 0.00 O ATOM 72 CB ALA A 6 10.650 14.693 -11.408 1.00 0.00 C ATOM 0 H ALA A 6 10.055 15.828 -8.576 1.00 0.00 H new ATOM 0 HA ALA A 6 10.345 13.292 -9.825 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.389 14.076 -11.919 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.666 14.511 -11.839 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.910 15.745 -11.527 1.00 0.00 H new ATOM 78 N SER A 7 12.075 14.533 -7.989 1.00 0.00 N ATOM 79 CA SER A 7 13.337 14.709 -7.274 1.00 0.00 C ATOM 80 C SER A 7 14.283 13.534 -7.557 1.00 0.00 C ATOM 81 O SER A 7 15.003 13.538 -8.559 1.00 0.00 O ATOM 82 CB SER A 7 13.054 14.846 -5.779 1.00 0.00 C ATOM 83 OG SER A 7 12.008 15.782 -5.552 1.00 0.00 O ATOM 0 H SER A 7 11.263 14.416 -7.383 1.00 0.00 H new ATOM 0 HA SER A 7 13.830 15.617 -7.622 1.00 0.00 H new ATOM 0 HB2 SER A 7 12.778 13.876 -5.365 1.00 0.00 H new ATOM 0 HB3 SER A 7 13.957 15.168 -5.260 1.00 0.00 H new ATOM 0 HG SER A 7 11.197 15.306 -5.275 1.00 0.00 H new ATOM 89 N LYS A 8 14.256 12.512 -6.708 1.00 0.00 N ATOM 90 CA LYS A 8 15.086 11.330 -6.924 1.00 0.00 C ATOM 91 C LYS A 8 14.481 10.532 -8.069 1.00 0.00 C ATOM 92 O LYS A 8 15.174 9.864 -8.837 1.00 0.00 O ATOM 93 CB LYS A 8 15.154 10.464 -5.664 1.00 0.00 C ATOM 94 CG LYS A 8 15.689 11.189 -4.438 1.00 0.00 C ATOM 95 CD LYS A 8 15.800 10.252 -3.243 1.00 0.00 C ATOM 96 CE LYS A 8 14.456 9.638 -2.883 1.00 0.00 C ATOM 97 NZ LYS A 8 14.572 8.649 -1.775 1.00 0.00 N ATOM 0 H LYS A 8 13.674 12.477 -5.871 1.00 0.00 H new ATOM 0 HA LYS A 8 16.103 11.640 -7.165 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.156 10.086 -5.442 1.00 0.00 H new ATOM 0 HB3 LYS A 8 15.785 9.599 -5.865 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.668 11.613 -4.662 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.031 12.022 -4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.514 9.459 -3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.191 10.800 -2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.763 10.428 -2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.034 9.150 -3.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.633 8.255 -1.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.213 7.881 -2.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.951 9.119 -0.928 1.00 0.00 H new ATOM 111 N TRP A 9 13.168 10.651 -8.162 1.00 0.00 N ATOM 112 CA TRP A 9 12.364 10.003 -9.184 1.00 0.00 C ATOM 113 C TRP A 9 10.956 10.593 -9.079 1.00 0.00 C ATOM 114 O TRP A 9 10.254 10.757 -10.077 1.00 0.00 O ATOM 115 CB TRP A 9 12.433 8.461 -9.021 1.00 0.00 C ATOM 116 CG TRP A 9 11.236 7.768 -8.444 1.00 0.00 C ATOM 117 CD1 TRP A 9 10.713 7.921 -7.195 1.00 0.00 C ATOM 118 CD2 TRP A 9 10.468 6.740 -9.080 1.00 0.00 C ATOM 119 NE1 TRP A 9 9.637 7.083 -7.031 1.00 0.00 N ATOM 120 CE2 TRP A 9 9.471 6.343 -8.175 1.00 0.00 C ATOM 121 CE3 TRP A 9 10.518 6.130 -10.336 1.00 0.00 C ATOM 122 CZ2 TRP A 9 8.533 5.360 -8.485 1.00 0.00 C ATOM 123 CZ3 TRP A 9 9.589 5.154 -10.641 1.00 0.00 C ATOM 124 CH2 TRP A 9 8.607 4.777 -9.719 1.00 0.00 C ATOM 0 H TRP A 9 12.618 11.214 -7.513 1.00 0.00 H new ATOM 0 HA TRP A 9 12.734 10.189 -10.192 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.631 8.028 -10.002 1.00 0.00 H new ATOM 0 HB3 TRP A 9 13.292 8.228 -8.391 1.00 0.00 H new ATOM 0 HD1 TRP A 9 11.089 8.601 -6.445 1.00 0.00 H new ATOM 0 HE1 TRP A 9 9.056 7.021 -6.195 1.00 0.00 H new ATOM 0 HE3 TRP A 9 11.270 6.417 -11.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.774 5.069 -7.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 9.622 4.674 -11.608 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.894 4.011 -9.987 1.00 0.00 H new ATOM 135 N ASN A 10 10.626 10.957 -7.830 1.00 0.00 N ATOM 136 CA ASN A 10 9.377 11.603 -7.394 1.00 0.00 C ATOM 137 C ASN A 10 9.082 11.074 -5.993 1.00 0.00 C ATOM 138 O ASN A 10 10.019 10.693 -5.297 1.00 0.00 O ATOM 139 CB ASN A 10 8.178 11.415 -8.359 1.00 0.00 C ATOM 140 CG ASN A 10 7.529 10.046 -8.319 1.00 0.00 C ATOM 141 OD1 ASN A 10 8.159 9.034 -8.578 1.00 0.00 O ATOM 142 ND2 ASN A 10 6.242 10.017 -8.016 1.00 0.00 N ATOM 0 H ASN A 10 11.263 10.799 -7.049 1.00 0.00 H new ATOM 0 HA ASN A 10 9.518 12.684 -7.393 1.00 0.00 H new ATOM 0 HB2 ASN A 10 7.422 12.165 -8.125 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.517 11.610 -9.377 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.743 9.128 -7.993 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.748 10.884 -7.805 1.00 0.00 H new ATOM 149 N TRP A 11 7.825 11.013 -5.579 1.00 0.00 N ATOM 150 CA TRP A 11 7.494 10.480 -4.259 1.00 0.00 C ATOM 151 C TRP A 11 7.632 8.956 -4.304 1.00 0.00 C ATOM 152 O TRP A 11 8.724 8.449 -4.567 1.00 0.00 O ATOM 153 CB TRP A 11 6.087 10.951 -3.842 1.00 0.00 C ATOM 154 CG TRP A 11 5.576 10.420 -2.532 1.00 0.00 C ATOM 155 CD1 TRP A 11 6.275 10.248 -1.376 1.00 0.00 C ATOM 156 CD2 TRP A 11 4.235 9.996 -2.255 1.00 0.00 C ATOM 157 NE1 TRP A 11 5.453 9.730 -0.405 1.00 0.00 N ATOM 158 CE2 TRP A 11 4.196 9.572 -0.923 1.00 0.00 C ATOM 159 CE3 TRP A 11 3.065 9.935 -3.011 1.00 0.00 C ATOM 160 CZ2 TRP A 11 3.028 9.090 -0.333 1.00 0.00 C ATOM 161 CZ3 TRP A 11 1.913 9.461 -2.427 1.00 0.00 C ATOM 162 CH2 TRP A 11 1.902 9.044 -1.098 1.00 0.00 C ATOM 0 H TRP A 11 7.023 11.321 -6.128 1.00 0.00 H new ATOM 0 HA TRP A 11 8.179 10.854 -3.498 1.00 0.00 H new ATOM 0 HB2 TRP A 11 6.089 12.040 -3.794 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.384 10.668 -4.625 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.320 10.484 -1.242 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.734 9.500 0.548 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.063 10.256 -4.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.017 8.764 0.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.004 9.411 -3.008 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.983 8.677 -0.666 1.00 0.00 H new ATOM 173 N ASN A 12 6.553 8.220 -4.077 1.00 0.00 N ATOM 174 CA ASN A 12 6.609 6.765 -4.127 1.00 0.00 C ATOM 175 C ASN A 12 7.630 6.208 -3.138 1.00 0.00 C ATOM 176 O ASN A 12 7.349 6.088 -1.941 1.00 0.00 O ATOM 177 CB ASN A 12 6.955 6.307 -5.542 1.00 0.00 C ATOM 178 CG ASN A 12 5.833 6.556 -6.530 1.00 0.00 C ATOM 179 OD1 ASN A 12 4.698 6.179 -6.291 1.00 0.00 O ATOM 180 ND2 ASN A 12 6.140 7.178 -7.657 1.00 0.00 N ATOM 0 H ASN A 12 5.633 8.603 -3.858 1.00 0.00 H new ATOM 0 HA ASN A 12 5.627 6.383 -3.847 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.852 6.827 -5.879 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.191 5.243 -5.527 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.418 7.354 -8.355 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.099 7.481 -7.827 1.00 0.00 H new ATOM 187 N HIS A 13 8.811 5.862 -3.653 1.00 0.00 N ATOM 188 CA HIS A 13 9.894 5.291 -2.860 1.00 0.00 C ATOM 189 C HIS A 13 10.426 6.251 -1.813 1.00 0.00 C ATOM 190 O HIS A 13 11.329 5.896 -1.058 1.00 0.00 O ATOM 191 CB HIS A 13 11.037 4.864 -3.780 1.00 0.00 C ATOM 192 CG HIS A 13 10.605 3.930 -4.864 1.00 0.00 C ATOM 193 ND1 HIS A 13 9.665 2.947 -4.669 1.00 0.00 N ATOM 194 CD2 HIS A 13 10.968 3.848 -6.164 1.00 0.00 C ATOM 195 CE1 HIS A 13 9.461 2.307 -5.799 1.00 0.00 C ATOM 196 NE2 HIS A 13 10.241 2.828 -6.727 1.00 0.00 N ATOM 0 H HIS A 13 9.042 5.972 -4.640 1.00 0.00 H new ATOM 0 HA HIS A 13 9.482 4.430 -2.334 1.00 0.00 H new ATOM 0 HB2 HIS A 13 11.483 5.751 -4.230 1.00 0.00 H new ATOM 0 HB3 HIS A 13 11.814 4.384 -3.185 1.00 0.00 H new ATOM 0 HD2 HIS A 13 11.695 4.469 -6.666 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.770 1.490 -5.944 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.295 2.524 -7.699 1.00 0.00 H new ATOM 205 N THR A 14 9.883 7.459 -1.770 1.00 0.00 N ATOM 206 CA THR A 14 10.334 8.442 -0.813 1.00 0.00 C ATOM 207 C THR A 14 10.294 7.880 0.609 1.00 0.00 C ATOM 208 O THR A 14 11.296 7.924 1.323 1.00 0.00 O ATOM 209 CB THR A 14 9.518 9.747 -0.908 1.00 0.00 C ATOM 210 OG1 THR A 14 9.732 10.344 -2.191 1.00 0.00 O ATOM 211 CG2 THR A 14 9.912 10.733 0.185 1.00 0.00 C ATOM 0 H THR A 14 9.134 7.775 -2.386 1.00 0.00 H new ATOM 0 HA THR A 14 11.369 8.683 -1.058 1.00 0.00 H new ATOM 0 HB THR A 14 8.464 9.502 -0.776 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.648 11.318 -2.117 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.317 11.641 0.088 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.732 10.284 1.162 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.969 10.980 0.088 1.00 0.00 H new ATOM 219 N LEU A 15 9.152 7.314 0.990 1.00 0.00 N ATOM 220 CA LEU A 15 8.981 6.708 2.313 1.00 0.00 C ATOM 221 C LEU A 15 7.791 5.755 2.307 1.00 0.00 C ATOM 222 O LEU A 15 7.870 4.633 2.813 1.00 0.00 O ATOM 223 CB LEU A 15 8.750 7.779 3.392 1.00 0.00 C ATOM 224 CG LEU A 15 9.978 8.590 3.815 1.00 0.00 C ATOM 225 CD1 LEU A 15 9.567 9.740 4.720 1.00 0.00 C ATOM 226 CD2 LEU A 15 10.989 7.698 4.518 1.00 0.00 C ATOM 0 H LEU A 15 8.323 7.261 0.398 1.00 0.00 H new ATOM 0 HA LEU A 15 9.896 6.163 2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.990 8.472 3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.341 7.291 4.277 1.00 0.00 H new ATOM 0 HG LEU A 15 10.445 9.002 2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.451 10.307 5.012 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.876 10.394 4.187 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.078 9.345 5.611 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.855 8.291 4.812 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.532 7.259 5.405 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.305 6.904 3.842 1.00 0.00 H new ATOM 238 N CYS A 16 6.687 6.231 1.748 1.00 0.00 N ATOM 239 CA CYS A 16 5.443 5.470 1.687 1.00 0.00 C ATOM 240 C CYS A 16 5.628 4.127 0.987 1.00 0.00 C ATOM 241 O CYS A 16 5.248 3.084 1.524 1.00 0.00 O ATOM 242 CB CYS A 16 4.376 6.292 0.962 1.00 0.00 C ATOM 243 SG CYS A 16 2.662 5.942 1.476 1.00 0.00 S ATOM 0 H CYS A 16 6.627 7.156 1.323 1.00 0.00 H new ATOM 0 HA CYS A 16 5.126 5.265 2.710 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.580 7.350 1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.463 6.111 -0.109 1.00 0.00 H new ATOM 248 N ALA A 17 6.212 4.143 -0.207 1.00 0.00 N ATOM 249 CA ALA A 17 6.423 2.906 -0.945 1.00 0.00 C ATOM 250 C ALA A 17 7.479 2.048 -0.272 1.00 0.00 C ATOM 251 O ALA A 17 7.346 0.831 -0.221 1.00 0.00 O ATOM 252 CB ALA A 17 6.815 3.179 -2.384 1.00 0.00 C ATOM 0 H ALA A 17 6.543 4.986 -0.677 1.00 0.00 H new ATOM 0 HA ALA A 17 5.478 2.363 -0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.965 2.234 -2.906 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.023 3.744 -2.876 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.739 3.756 -2.406 1.00 0.00 H new ATOM 258 N ALA A 18 8.526 2.696 0.238 1.00 0.00 N ATOM 259 CA ALA A 18 9.624 2.000 0.909 1.00 0.00 C ATOM 260 C ALA A 18 9.103 1.049 1.981 1.00 0.00 C ATOM 261 O ALA A 18 9.520 -0.111 2.055 1.00 0.00 O ATOM 262 CB ALA A 18 10.586 3.008 1.519 1.00 0.00 C ATOM 0 H ALA A 18 8.637 3.709 0.199 1.00 0.00 H new ATOM 0 HA ALA A 18 10.154 1.406 0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.400 2.480 2.016 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.993 3.644 0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.056 3.623 2.246 1.00 0.00 H new ATOM 268 N HIS A 19 8.177 1.546 2.792 1.00 0.00 N ATOM 269 CA HIS A 19 7.569 0.757 3.857 1.00 0.00 C ATOM 270 C HIS A 19 6.893 -0.490 3.288 1.00 0.00 C ATOM 271 O HIS A 19 7.075 -1.596 3.792 1.00 0.00 O ATOM 272 CB HIS A 19 6.542 1.616 4.612 1.00 0.00 C ATOM 273 CG HIS A 19 5.662 0.849 5.558 1.00 0.00 C ATOM 274 ND1 HIS A 19 6.123 0.252 6.712 1.00 0.00 N ATOM 275 CD2 HIS A 19 4.337 0.572 5.499 1.00 0.00 C ATOM 276 CE1 HIS A 19 5.123 -0.357 7.318 1.00 0.00 C ATOM 277 NE2 HIS A 19 4.030 -0.177 6.605 1.00 0.00 N ATOM 0 H HIS A 19 7.828 2.502 2.731 1.00 0.00 H new ATOM 0 HA HIS A 19 8.351 0.437 4.546 1.00 0.00 H new ATOM 0 HB2 HIS A 19 7.073 2.385 5.173 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.912 2.129 3.885 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.651 0.883 4.725 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.189 -0.910 8.243 1.00 0.00 H new ATOM 0 HE2 HIS A 19 3.105 -0.537 6.838 1.00 0.00 H new ATOM 286 N CYS A 20 6.107 -0.297 2.244 1.00 0.00 N ATOM 287 CA CYS A 20 5.386 -1.391 1.614 1.00 0.00 C ATOM 288 C CYS A 20 6.320 -2.335 0.855 1.00 0.00 C ATOM 289 O CYS A 20 6.074 -3.540 0.809 1.00 0.00 O ATOM 290 CB CYS A 20 4.283 -0.826 0.729 1.00 0.00 C ATOM 291 SG CYS A 20 3.053 0.120 1.688 1.00 0.00 S ATOM 0 H CYS A 20 5.951 0.613 1.811 1.00 0.00 H new ATOM 0 HA CYS A 20 4.925 -2.002 2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.723 -0.181 -0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.785 -1.642 0.206 1.00 0.00 H new ATOM 296 N ILE A 21 7.403 -1.806 0.289 1.00 0.00 N ATOM 297 CA ILE A 21 8.371 -2.640 -0.427 1.00 0.00 C ATOM 298 C ILE A 21 8.952 -3.679 0.527 1.00 0.00 C ATOM 299 O ILE A 21 9.116 -4.853 0.175 1.00 0.00 O ATOM 300 CB ILE A 21 9.523 -1.808 -1.040 1.00 0.00 C ATOM 301 CG1 ILE A 21 8.984 -0.858 -2.111 1.00 0.00 C ATOM 302 CG2 ILE A 21 10.591 -2.722 -1.632 1.00 0.00 C ATOM 303 CD1 ILE A 21 10.047 0.014 -2.743 1.00 0.00 C ATOM 0 H ILE A 21 7.633 -0.812 0.311 1.00 0.00 H new ATOM 0 HA ILE A 21 7.841 -3.126 -1.246 1.00 0.00 H new ATOM 0 HB ILE A 21 9.978 -1.216 -0.246 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.496 -1.443 -2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.220 -0.220 -1.667 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.392 -2.118 -2.058 1.00 0.00 H new ATOM 0 HG22 ILE A 21 10.997 -3.362 -0.849 1.00 0.00 H new ATOM 0 HG23 ILE A 21 10.149 -3.340 -2.413 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.589 0.660 -3.492 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.519 0.627 -1.975 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.799 -0.616 -3.218 1.00 0.00 H new ATOM 315 N ALA A 22 9.237 -3.238 1.748 1.00 0.00 N ATOM 316 CA ALA A 22 9.777 -4.111 2.782 1.00 0.00 C ATOM 317 C ALA A 22 8.753 -5.170 3.177 1.00 0.00 C ATOM 318 O ALA A 22 9.107 -6.266 3.607 1.00 0.00 O ATOM 319 CB ALA A 22 10.197 -3.297 3.995 1.00 0.00 C ATOM 0 H ALA A 22 9.101 -2.272 2.046 1.00 0.00 H new ATOM 0 HA ALA A 22 10.656 -4.617 2.383 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.598 -3.963 4.759 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.962 -2.577 3.703 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.333 -2.766 4.394 1.00 0.00 H new ATOM 325 N ARG A 23 7.478 -4.832 3.018 1.00 0.00 N ATOM 326 CA ARG A 23 6.384 -5.744 3.345 1.00 0.00 C ATOM 327 C ARG A 23 6.159 -6.752 2.217 1.00 0.00 C ATOM 328 O ARG A 23 5.136 -7.439 2.180 1.00 0.00 O ATOM 329 CB ARG A 23 5.101 -4.949 3.605 1.00 0.00 C ATOM 330 CG ARG A 23 5.230 -3.945 4.740 1.00 0.00 C ATOM 331 CD ARG A 23 5.517 -4.636 6.060 1.00 0.00 C ATOM 332 NE ARG A 23 4.362 -5.385 6.545 1.00 0.00 N ATOM 333 CZ ARG A 23 4.414 -6.271 7.538 1.00 0.00 C ATOM 334 NH1 ARG A 23 5.577 -6.590 8.093 1.00 0.00 N ATOM 335 NH2 ARG A 23 3.304 -6.846 7.974 1.00 0.00 N ATOM 0 H ARG A 23 7.174 -3.926 2.662 1.00 0.00 H new ATOM 0 HA ARG A 23 6.653 -6.295 4.246 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.819 -4.421 2.694 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.293 -5.643 3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.030 -3.240 4.515 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.310 -3.367 4.823 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.363 -5.312 5.939 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.806 -3.893 6.803 1.00 0.00 H new ATOM 0 HE ARG A 23 3.461 -5.220 6.096 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.438 -6.156 7.759 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.610 -7.269 8.853 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.407 -6.611 7.549 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.346 -7.524 8.735 1.00 0.00 H new ATOM 349 N ARG A 24 7.141 -6.832 1.315 1.00 0.00 N ATOM 350 CA ARG A 24 7.125 -7.744 0.164 1.00 0.00 C ATOM 351 C ARG A 24 6.179 -7.261 -0.936 1.00 0.00 C ATOM 352 O ARG A 24 5.699 -8.054 -1.745 1.00 0.00 O ATOM 353 CB ARG A 24 6.755 -9.170 0.581 1.00 0.00 C ATOM 354 CG ARG A 24 7.675 -9.760 1.635 1.00 0.00 C ATOM 355 CD ARG A 24 7.229 -11.155 2.026 1.00 0.00 C ATOM 356 NE ARG A 24 5.845 -11.172 2.497 1.00 0.00 N ATOM 357 CZ ARG A 24 5.165 -12.281 2.770 1.00 0.00 C ATOM 358 NH1 ARG A 24 5.737 -13.467 2.619 1.00 0.00 N ATOM 359 NH2 ARG A 24 3.909 -12.198 3.188 1.00 0.00 N ATOM 0 H ARG A 24 7.982 -6.257 1.363 1.00 0.00 H new ATOM 0 HA ARG A 24 8.138 -7.751 -0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.733 -9.174 0.961 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.769 -9.811 -0.300 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.696 -9.794 1.254 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.685 -9.117 2.515 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.329 -11.822 1.170 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.884 -11.540 2.808 1.00 0.00 H new ATOM 0 HE ARG A 24 5.372 -10.277 2.624 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.701 -13.530 2.293 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.213 -14.316 2.829 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.468 -11.285 3.299 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.384 -13.047 3.398 1.00 0.00 H new ATOM 373 N TYR A 25 5.948 -5.957 -0.988 1.00 0.00 N ATOM 374 CA TYR A 25 5.096 -5.369 -2.017 1.00 0.00 C ATOM 375 C TYR A 25 5.965 -4.635 -3.031 1.00 0.00 C ATOM 376 O TYR A 25 7.132 -4.353 -2.756 1.00 0.00 O ATOM 377 CB TYR A 25 4.079 -4.385 -1.414 1.00 0.00 C ATOM 378 CG TYR A 25 2.974 -5.021 -0.592 1.00 0.00 C ATOM 379 CD1 TYR A 25 3.257 -5.835 0.494 1.00 0.00 C ATOM 380 CD2 TYR A 25 1.640 -4.795 -0.905 1.00 0.00 C ATOM 381 CE1 TYR A 25 2.247 -6.406 1.245 1.00 0.00 C ATOM 382 CE2 TYR A 25 0.624 -5.363 -0.161 1.00 0.00 C ATOM 383 CZ TYR A 25 0.933 -6.167 0.912 1.00 0.00 C ATOM 384 OH TYR A 25 -0.076 -6.735 1.658 1.00 0.00 O ATOM 0 H TYR A 25 6.339 -5.283 -0.329 1.00 0.00 H new ATOM 0 HA TYR A 25 4.544 -6.174 -2.501 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.615 -3.674 -0.785 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.625 -3.815 -2.224 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.287 -6.027 0.758 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.392 -4.164 -1.745 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.487 -7.036 2.088 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.408 -5.177 -0.420 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.944 -6.466 1.292 1.00 0.00 H new ATOM 394 N ARG A 26 5.397 -4.306 -4.186 1.00 0.00 N ATOM 395 CA ARG A 26 6.131 -3.574 -5.214 1.00 0.00 C ATOM 396 C ARG A 26 6.519 -2.211 -4.667 1.00 0.00 C ATOM 397 O ARG A 26 7.629 -1.724 -4.873 1.00 0.00 O ATOM 398 CB ARG A 26 5.274 -3.386 -6.469 1.00 0.00 C ATOM 399 CG ARG A 26 5.937 -2.533 -7.540 1.00 0.00 C ATOM 400 CD ARG A 26 4.926 -2.025 -8.557 1.00 0.00 C ATOM 401 NE ARG A 26 4.197 -3.112 -9.213 1.00 0.00 N ATOM 402 CZ ARG A 26 4.726 -3.947 -10.108 1.00 0.00 C ATOM 403 NH1 ARG A 26 5.983 -3.800 -10.510 1.00 0.00 N ATOM 404 NH2 ARG A 26 3.988 -4.927 -10.608 1.00 0.00 N ATOM 0 H ARG A 26 4.434 -4.533 -4.434 1.00 0.00 H new ATOM 0 HA ARG A 26 7.020 -4.145 -5.483 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.041 -4.364 -6.889 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.327 -2.927 -6.186 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.440 -1.687 -7.072 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.703 -3.118 -8.049 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.216 -1.364 -8.060 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.441 -1.430 -9.311 1.00 0.00 H new ATOM 0 HE ARG A 26 3.215 -3.240 -8.968 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.554 -3.043 -10.134 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.378 -4.444 -11.195 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.020 -5.040 -10.308 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.388 -5.568 -11.293 1.00 0.00 H new ATOM 418 N GLY A 27 5.574 -1.612 -3.968 1.00 0.00 N ATOM 419 CA GLY A 27 5.781 -0.315 -3.383 1.00 0.00 C ATOM 420 C GLY A 27 4.466 0.368 -3.119 1.00 0.00 C ATOM 421 O GLY A 27 3.610 -0.173 -2.422 1.00 0.00 O ATOM 0 H GLY A 27 4.652 -2.012 -3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 27 6.337 -0.416 -2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.387 0.298 -4.051 1.00 0.00 H new ATOM 425 N GLY A 28 4.305 1.540 -3.698 1.00 0.00 N ATOM 426 CA GLY A 28 3.087 2.301 -3.546 1.00 0.00 C ATOM 427 C GLY A 28 3.103 3.515 -4.441 1.00 0.00 C ATOM 428 O GLY A 28 3.697 4.536 -4.092 1.00 0.00 O ATOM 0 H GLY A 28 5.011 1.988 -4.283 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.228 1.675 -3.789 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.972 2.610 -2.507 1.00 0.00 H new ATOM 432 N TYR A 29 2.481 3.397 -5.606 1.00 0.00 N ATOM 433 CA TYR A 29 2.458 4.487 -6.570 1.00 0.00 C ATOM 434 C TYR A 29 1.515 5.610 -6.139 1.00 0.00 C ATOM 435 O TYR A 29 0.478 5.363 -5.517 1.00 0.00 O ATOM 436 CB TYR A 29 2.109 3.975 -7.977 1.00 0.00 C ATOM 437 CG TYR A 29 0.725 3.377 -8.135 1.00 0.00 C ATOM 438 CD1 TYR A 29 -0.401 4.185 -8.223 1.00 0.00 C ATOM 439 CD2 TYR A 29 0.552 2.001 -8.220 1.00 0.00 C ATOM 440 CE1 TYR A 29 -1.659 3.642 -8.389 1.00 0.00 C ATOM 441 CE2 TYR A 29 -0.705 1.449 -8.382 1.00 0.00 C ATOM 442 CZ TYR A 29 -1.805 2.274 -8.468 1.00 0.00 C ATOM 443 OH TYR A 29 -3.059 1.731 -8.641 1.00 0.00 O ATOM 0 H TYR A 29 1.986 2.557 -5.906 1.00 0.00 H new ATOM 0 HA TYR A 29 3.463 4.908 -6.605 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.210 4.802 -8.680 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.844 3.223 -8.263 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.290 5.257 -8.160 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.413 1.352 -8.159 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.524 4.285 -8.457 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.824 0.377 -8.441 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.990 0.754 -8.678 1.00 0.00 H new ATOM 453 N CYS A 30 1.896 6.838 -6.472 1.00 0.00 N ATOM 454 CA CYS A 30 1.107 8.020 -6.138 1.00 0.00 C ATOM 455 C CYS A 30 -0.193 8.033 -6.932 1.00 0.00 C ATOM 456 O CYS A 30 -0.159 8.132 -8.161 1.00 0.00 O ATOM 457 CB CYS A 30 1.872 9.294 -6.506 1.00 0.00 C ATOM 458 SG CYS A 30 3.606 9.351 -5.958 1.00 0.00 S ATOM 0 H CYS A 30 2.757 7.043 -6.979 1.00 0.00 H new ATOM 0 HA CYS A 30 0.905 7.986 -5.067 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.847 9.412 -7.589 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.346 10.149 -6.080 1.00 0.00 H new ATOM 463 N ASN A 31 -1.332 7.972 -6.260 1.00 0.00 N ATOM 464 CA ASN A 31 -2.601 8.029 -6.974 1.00 0.00 C ATOM 465 C ASN A 31 -3.081 9.478 -7.051 1.00 0.00 C ATOM 466 O ASN A 31 -2.301 10.404 -6.811 1.00 0.00 O ATOM 467 CB ASN A 31 -3.672 7.118 -6.349 1.00 0.00 C ATOM 468 CG ASN A 31 -3.983 7.413 -4.892 1.00 0.00 C ATOM 469 OD1 ASN A 31 -3.870 8.544 -4.423 1.00 0.00 O ATOM 470 ND2 ASN A 31 -4.416 6.389 -4.173 1.00 0.00 N ATOM 0 H ASN A 31 -1.407 7.885 -5.246 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.435 7.651 -7.983 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.591 7.209 -6.928 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.343 6.082 -6.434 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -4.669 6.524 -3.194 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.496 5.465 -4.598 1.00 0.00 H new ATOM 477 N SER A 32 -4.348 9.682 -7.382 1.00 0.00 N ATOM 478 CA SER A 32 -4.900 11.026 -7.491 1.00 0.00 C ATOM 479 C SER A 32 -5.017 11.692 -6.120 1.00 0.00 C ATOM 480 O SER A 32 -4.811 12.899 -5.983 1.00 0.00 O ATOM 481 CB SER A 32 -6.269 10.981 -8.178 1.00 0.00 C ATOM 482 OG SER A 32 -6.759 12.285 -8.443 1.00 0.00 O ATOM 0 H SER A 32 -5.013 8.935 -7.580 1.00 0.00 H new ATOM 0 HA SER A 32 -4.217 11.622 -8.096 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.191 10.424 -9.111 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.978 10.446 -7.546 1.00 0.00 H new ATOM 0 HG SER A 32 -7.633 12.223 -8.883 1.00 0.00 H new ATOM 488 N LYS A 33 -5.349 10.904 -5.105 1.00 0.00 N ATOM 489 CA LYS A 33 -5.504 11.419 -3.744 1.00 0.00 C ATOM 490 C LYS A 33 -4.157 11.558 -3.033 1.00 0.00 C ATOM 491 O LYS A 33 -4.113 11.709 -1.809 1.00 0.00 O ATOM 492 CB LYS A 33 -6.422 10.505 -2.921 1.00 0.00 C ATOM 493 CG LYS A 33 -7.886 10.527 -3.343 1.00 0.00 C ATOM 494 CD LYS A 33 -8.112 9.789 -4.650 1.00 0.00 C ATOM 495 CE LYS A 33 -9.579 9.775 -5.042 1.00 0.00 C ATOM 496 NZ LYS A 33 -10.399 8.964 -4.104 1.00 0.00 N ATOM 0 H LYS A 33 -5.517 9.902 -5.196 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.953 12.409 -3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.053 9.482 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.356 10.795 -1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.496 10.074 -2.561 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.218 11.560 -3.448 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.529 10.262 -5.440 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.751 8.765 -4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.958 10.797 -5.064 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.681 9.375 -6.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.349 8.826 -4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.947 8.039 -3.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.476 9.459 -3.193 1.00 0.00 H new ATOM 510 N ALA A 34 -3.068 11.509 -3.801 1.00 0.00 N ATOM 511 CA ALA A 34 -1.716 11.627 -3.257 1.00 0.00 C ATOM 512 C ALA A 34 -1.445 10.545 -2.211 1.00 0.00 C ATOM 513 O ALA A 34 -0.786 10.788 -1.198 1.00 0.00 O ATOM 514 CB ALA A 34 -1.487 13.016 -2.671 1.00 0.00 C ATOM 0 H ALA A 34 -3.098 11.387 -4.813 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.013 11.483 -4.077 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.475 13.080 -2.272 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.618 13.766 -3.451 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.204 13.196 -1.870 1.00 0.00 H new ATOM 520 N VAL A 35 -1.956 9.351 -2.471 1.00 0.00 N ATOM 521 CA VAL A 35 -1.778 8.217 -1.574 1.00 0.00 C ATOM 522 C VAL A 35 -0.982 7.130 -2.286 1.00 0.00 C ATOM 523 O VAL A 35 -1.213 6.868 -3.467 1.00 0.00 O ATOM 524 CB VAL A 35 -3.142 7.644 -1.118 1.00 0.00 C ATOM 525 CG1 VAL A 35 -2.962 6.444 -0.200 1.00 0.00 C ATOM 526 CG2 VAL A 35 -3.973 8.716 -0.432 1.00 0.00 C ATOM 0 H VAL A 35 -2.503 9.140 -3.305 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.239 8.559 -0.690 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.673 7.308 -2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.939 6.067 0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.417 5.661 -0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -2.400 6.744 0.685 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.927 8.292 -0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.438 9.088 0.442 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -4.151 9.538 -1.126 1.00 0.00 H new ATOM 536 N CYS A 36 -0.044 6.506 -1.584 1.00 0.00 N ATOM 537 CA CYS A 36 0.760 5.455 -2.187 1.00 0.00 C ATOM 538 C CYS A 36 -0.034 4.152 -2.201 1.00 0.00 C ATOM 539 O CYS A 36 -0.366 3.597 -1.152 1.00 0.00 O ATOM 540 CB CYS A 36 2.106 5.293 -1.456 1.00 0.00 C ATOM 541 SG CYS A 36 2.030 4.506 0.191 1.00 0.00 S ATOM 0 H CYS A 36 0.176 6.707 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 36 0.993 5.731 -3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.772 4.705 -2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.558 6.279 -1.346 1.00 0.00 H new ATOM 546 N VAL A 37 -0.363 3.679 -3.393 1.00 0.00 N ATOM 547 CA VAL A 37 -1.131 2.452 -3.530 1.00 0.00 C ATOM 548 C VAL A 37 -0.215 1.247 -3.393 1.00 0.00 C ATOM 549 O VAL A 37 0.412 0.812 -4.361 1.00 0.00 O ATOM 550 CB VAL A 37 -1.881 2.393 -4.874 1.00 0.00 C ATOM 551 CG1 VAL A 37 -2.736 1.136 -4.959 1.00 0.00 C ATOM 552 CG2 VAL A 37 -2.737 3.634 -5.056 1.00 0.00 C ATOM 0 H VAL A 37 -0.111 4.124 -4.276 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.876 2.437 -2.734 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.145 2.358 -5.677 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -3.257 1.114 -5.916 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.099 0.256 -4.873 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.465 1.137 -4.149 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.261 3.578 -6.010 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.464 3.697 -4.246 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.102 4.520 -5.042 1.00 0.00 H new ATOM 562 N CYS A 38 -0.130 0.728 -2.182 1.00 0.00 N ATOM 563 CA CYS A 38 0.718 -0.413 -1.896 1.00 0.00 C ATOM 564 C CYS A 38 0.120 -1.694 -2.444 1.00 0.00 C ATOM 565 O CYS A 38 -1.011 -2.062 -2.126 1.00 0.00 O ATOM 566 CB CYS A 38 0.959 -0.517 -0.393 1.00 0.00 C ATOM 567 SG CYS A 38 1.832 0.926 0.290 1.00 0.00 S ATOM 0 H CYS A 38 -0.643 1.083 -1.375 1.00 0.00 H new ATOM 0 HA CYS A 38 1.676 -0.266 -2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.002 -0.629 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.538 -1.417 -0.185 1.00 0.00 H new ATOM 572 N ARG A 39 0.899 -2.365 -3.274 1.00 0.00 N ATOM 573 CA ARG A 39 0.487 -3.611 -3.892 1.00 0.00 C ATOM 574 C ARG A 39 1.717 -4.356 -4.385 1.00 0.00 C ATOM 575 O ARG A 39 2.689 -3.740 -4.818 1.00 0.00 O ATOM 576 CB ARG A 39 -0.485 -3.356 -5.049 1.00 0.00 C ATOM 577 CG ARG A 39 0.111 -2.553 -6.196 1.00 0.00 C ATOM 578 CD ARG A 39 -0.884 -2.364 -7.337 1.00 0.00 C ATOM 579 NE ARG A 39 -1.383 -3.637 -7.864 1.00 0.00 N ATOM 580 CZ ARG A 39 -2.518 -4.222 -7.469 1.00 0.00 C ATOM 581 NH1 ARG A 39 -3.336 -3.602 -6.631 1.00 0.00 N ATOM 582 NH2 ARG A 39 -2.849 -5.417 -7.938 1.00 0.00 N ATOM 0 H ARG A 39 1.836 -2.060 -3.538 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.033 -4.218 -3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.834 -4.314 -5.434 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.359 -2.829 -4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.431 -1.578 -5.828 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.000 -3.060 -6.570 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.725 -1.765 -6.986 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.407 -1.804 -8.141 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.828 -4.107 -8.579 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.101 -2.672 -6.283 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.201 -4.054 -6.334 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.237 -5.892 -8.602 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.716 -5.862 -7.635 1.00 0.00 H new ATOM 596 N ASN A 40 1.681 -5.671 -4.287 1.00 0.00 N ATOM 597 CA ASN A 40 2.801 -6.506 -4.706 1.00 0.00 C ATOM 598 C ASN A 40 2.893 -6.545 -6.227 1.00 0.00 C ATOM 599 O ASN A 40 3.995 -6.305 -6.756 1.00 0.00 O ATOM 600 CB ASN A 40 2.646 -7.924 -4.144 1.00 0.00 C ATOM 601 CG ASN A 40 3.873 -8.805 -4.352 1.00 0.00 C ATOM 602 OD1 ASN A 40 3.898 -9.955 -3.910 1.00 0.00 O ATOM 603 ND2 ASN A 40 4.892 -8.291 -5.021 1.00 0.00 N ATOM 604 OXT ASN A 40 1.867 -6.818 -6.884 1.00 0.00 O ATOM 0 H ASN A 40 0.885 -6.191 -3.919 1.00 0.00 H new ATOM 0 HA ASN A 40 3.722 -6.075 -4.314 1.00 0.00 H new ATOM 0 HB2 ASN A 40 2.432 -7.861 -3.077 1.00 0.00 H new ATOM 0 HB3 ASN A 40 1.785 -8.399 -4.614 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.729 -8.850 -5.184 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.840 -7.335 -5.374 1.00 0.00 H new TER 611 ASN A 40