USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 357 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 24 LYS NZ :NH3+ 171:sc= 0.33 (180deg=0.222) USER MOD Set 1.2: A 30 SER OG : rot 26:sc= 1.2 USER MOD Single : A 2 HIS : no HD1:sc= -0.492 X(o=-0.49,f=0.00028) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.112) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00358 USER MOD Single : A 16 ASN : amide:sc= 0.0406 K(o=0.041,f=-0.49) USER MOD Single : A 22 MET CE :methyl -175:sc= 0 (180deg=-0.0168) USER MOD Single : A 27 SER OG : rot 121:sc= 0.328 USER MOD Single : A 28 ASN : amide:sc= 0.695 K(o=0.69,f=-4.6!) USER MOD Single : A 32 TYR OH : rot 21:sc= 1.04 USER MOD Single : A 35 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0773) USER MOD Single : A 37 GLN : amide:sc= 0.568 K(o=0.57,f=-0.3) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0416 USER MOD Single : A 48 ASN : amide:sc= 0.0855 X(o=0.085,f=0) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.051 -11.198 -10.191 1.00 0.00 N ATOM 15 CA HIS A 2 -10.403 -11.702 -8.988 1.00 0.00 C ATOM 16 C HIS A 2 -9.083 -10.959 -8.786 1.00 0.00 C ATOM 17 O HIS A 2 -8.512 -10.440 -9.743 1.00 0.00 O ATOM 18 CB HIS A 2 -10.188 -13.219 -9.093 1.00 0.00 C ATOM 19 CG HIS A 2 -9.957 -13.886 -7.759 1.00 0.00 C ATOM 20 ND1 HIS A 2 -10.939 -14.633 -7.127 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.873 -13.931 -6.913 1.00 0.00 C ATOM 22 CE1 HIS A 2 -10.421 -15.082 -5.971 1.00 0.00 C ATOM 23 NE2 HIS A 2 -9.161 -14.688 -5.782 1.00 0.00 N ATOM 0 HA HIS A 2 -11.039 -11.525 -8.121 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -11.058 -13.670 -9.570 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.333 -13.413 -9.741 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.927 -13.445 -7.101 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -10.967 -15.696 -5.270 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -8.550 -14.894 -4.992 1.00 0.00 H new ATOM 31 N LEU A 3 -8.609 -10.915 -7.537 1.00 0.00 N ATOM 32 CA LEU A 3 -7.427 -10.178 -7.127 1.00 0.00 C ATOM 33 C LEU A 3 -6.199 -11.074 -7.269 1.00 0.00 C ATOM 34 O LEU A 3 -5.820 -11.768 -6.327 1.00 0.00 O ATOM 35 CB LEU A 3 -7.595 -9.705 -5.676 1.00 0.00 C ATOM 36 CG LEU A 3 -8.916 -8.970 -5.407 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.883 -8.428 -3.975 1.00 0.00 C ATOM 38 CD2 LEU A 3 -9.146 -7.827 -6.399 1.00 0.00 C ATOM 0 H LEU A 3 -9.057 -11.409 -6.765 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.294 -9.302 -7.762 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.530 -10.568 -5.014 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.766 -9.045 -5.422 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.741 -9.671 -5.533 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.814 -7.902 -3.764 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.767 -9.256 -3.275 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.044 -7.740 -3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.091 -7.334 -6.173 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.332 -7.106 -6.319 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.178 -8.226 -7.413 1.00 0.00 H new ATOM 50 N VAL A 4 -5.580 -11.056 -8.454 1.00 0.00 N ATOM 51 CA VAL A 4 -4.380 -11.836 -8.732 1.00 0.00 C ATOM 52 C VAL A 4 -3.156 -10.981 -8.405 1.00 0.00 C ATOM 53 O VAL A 4 -3.121 -9.800 -8.744 1.00 0.00 O ATOM 54 CB VAL A 4 -4.398 -12.367 -10.177 1.00 0.00 C ATOM 55 CG1 VAL A 4 -4.300 -11.262 -11.234 1.00 0.00 C ATOM 56 CG2 VAL A 4 -3.266 -13.378 -10.395 1.00 0.00 C ATOM 0 H VAL A 4 -5.901 -10.498 -9.245 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.340 -12.723 -8.100 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.366 -12.851 -10.304 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.318 -11.707 -12.229 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.143 -10.580 -11.126 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.369 -10.712 -11.100 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.296 -13.742 -11.422 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.306 -12.896 -10.208 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.390 -14.216 -9.710 1.00 0.00 H new ATOM 66 N LYS A 5 -2.165 -11.574 -7.728 1.00 0.00 N ATOM 67 CA LYS A 5 -0.983 -10.869 -7.251 1.00 0.00 C ATOM 68 C LYS A 5 -0.198 -10.306 -8.440 1.00 0.00 C ATOM 69 O LYS A 5 0.053 -11.020 -9.411 1.00 0.00 O ATOM 70 CB LYS A 5 -0.127 -11.808 -6.376 1.00 0.00 C ATOM 71 CG LYS A 5 0.296 -11.168 -5.046 1.00 0.00 C ATOM 72 CD LYS A 5 1.391 -10.107 -5.203 1.00 0.00 C ATOM 73 CE LYS A 5 1.571 -9.343 -3.886 1.00 0.00 C ATOM 74 NZ LYS A 5 2.531 -8.238 -4.033 1.00 0.00 N ATOM 0 H LYS A 5 -2.167 -12.567 -7.497 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.280 -10.026 -6.627 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.690 -12.719 -6.172 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.764 -12.101 -6.931 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.576 -10.713 -4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.650 -11.948 -4.372 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.330 -10.581 -5.490 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.126 -9.414 -6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.609 -8.950 -3.557 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.917 -10.027 -3.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.493 -7.631 -3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.491 -8.624 -4.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.289 -7.677 -4.875 1.00 0.00 H new ATOM 88 N CYS A 6 0.175 -9.024 -8.362 1.00 0.00 N ATOM 89 CA CYS A 6 0.958 -8.341 -9.384 1.00 0.00 C ATOM 90 C CYS A 6 2.301 -9.044 -9.601 1.00 0.00 C ATOM 91 O CYS A 6 2.871 -9.596 -8.660 1.00 0.00 O ATOM 92 CB CYS A 6 1.210 -6.893 -8.943 1.00 0.00 C ATOM 93 SG CYS A 6 -0.270 -5.904 -8.624 1.00 0.00 S ATOM 0 H CYS A 6 -0.066 -8.426 -7.571 1.00 0.00 H new ATOM 0 HA CYS A 6 0.401 -8.359 -10.321 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.817 -6.908 -8.038 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.799 -6.395 -9.713 1.00 0.00 H new ATOM 98 N ALA A 7 2.806 -9.020 -10.841 1.00 0.00 N ATOM 99 CA ALA A 7 4.129 -9.541 -11.174 1.00 0.00 C ATOM 100 C ALA A 7 5.168 -8.516 -10.714 1.00 0.00 C ATOM 101 O ALA A 7 4.817 -7.359 -10.522 1.00 0.00 O ATOM 102 CB ALA A 7 4.224 -9.775 -12.683 1.00 0.00 C ATOM 0 H ALA A 7 2.303 -8.636 -11.641 1.00 0.00 H new ATOM 0 HA ALA A 7 4.309 -10.493 -10.675 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.212 -10.164 -12.929 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.464 -10.495 -12.988 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.063 -8.833 -13.208 1.00 0.00 H new ATOM 108 N GLU A 8 6.433 -8.911 -10.539 1.00 0.00 N ATOM 109 CA GLU A 8 7.499 -8.067 -10.001 1.00 0.00 C ATOM 110 C GLU A 8 7.612 -6.684 -10.652 1.00 0.00 C ATOM 111 O GLU A 8 7.778 -5.694 -9.941 1.00 0.00 O ATOM 112 CB GLU A 8 8.837 -8.819 -9.997 1.00 0.00 C ATOM 113 CG GLU A 8 9.479 -9.051 -11.375 1.00 0.00 C ATOM 114 CD GLU A 8 8.577 -9.827 -12.332 1.00 0.00 C ATOM 115 OE1 GLU A 8 8.381 -11.035 -12.075 1.00 0.00 O ATOM 116 OE2 GLU A 8 8.088 -9.197 -13.295 1.00 0.00 O ATOM 0 H GLU A 8 6.750 -9.852 -10.774 1.00 0.00 H new ATOM 0 HA GLU A 8 7.217 -7.852 -8.970 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.542 -8.264 -9.378 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.686 -9.787 -9.520 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.728 -8.088 -11.820 1.00 0.00 H new ATOM 0 HG3 GLU A 8 10.415 -9.594 -11.246 1.00 0.00 H new ATOM 123 N LYS A 9 7.503 -6.608 -11.984 1.00 0.00 N ATOM 124 CA LYS A 9 7.482 -5.371 -12.745 1.00 0.00 C ATOM 125 C LYS A 9 6.417 -4.403 -12.211 1.00 0.00 C ATOM 126 O LYS A 9 6.627 -3.192 -12.194 1.00 0.00 O ATOM 127 CB LYS A 9 7.213 -5.753 -14.207 1.00 0.00 C ATOM 128 CG LYS A 9 7.310 -4.538 -15.124 1.00 0.00 C ATOM 129 CD LYS A 9 7.084 -4.944 -16.584 1.00 0.00 C ATOM 130 CE LYS A 9 7.127 -3.711 -17.489 1.00 0.00 C ATOM 131 NZ LYS A 9 6.916 -4.075 -18.900 1.00 0.00 N ATOM 0 H LYS A 9 7.425 -7.437 -12.573 1.00 0.00 H new ATOM 0 HA LYS A 9 8.434 -4.848 -12.655 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.930 -6.510 -14.525 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.221 -6.198 -14.292 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.570 -3.794 -14.829 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.290 -4.073 -15.018 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.848 -5.657 -16.893 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.121 -5.445 -16.685 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.362 -3.001 -17.176 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.089 -3.211 -17.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.951 -3.218 -19.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.661 -4.734 -19.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.987 -4.530 -19.006 1.00 0.00 H new ATOM 145 N GLU A 10 5.277 -4.954 -11.784 1.00 0.00 N ATOM 146 CA GLU A 10 4.107 -4.243 -11.298 1.00 0.00 C ATOM 147 C GLU A 10 4.029 -4.206 -9.767 1.00 0.00 C ATOM 148 O GLU A 10 3.324 -3.353 -9.240 1.00 0.00 O ATOM 149 CB GLU A 10 2.862 -4.934 -11.850 1.00 0.00 C ATOM 150 CG GLU A 10 2.764 -4.863 -13.377 1.00 0.00 C ATOM 151 CD GLU A 10 1.612 -5.727 -13.882 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.754 -6.966 -13.798 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.610 -5.135 -14.339 1.00 0.00 O ATOM 0 H GLU A 10 5.146 -5.965 -11.770 1.00 0.00 H new ATOM 0 HA GLU A 10 4.175 -3.210 -11.638 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.866 -5.979 -11.540 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.975 -4.475 -11.413 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.615 -3.829 -13.690 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.700 -5.199 -13.823 1.00 0.00 H new ATOM 160 N LYS A 11 4.723 -5.093 -9.035 1.00 0.00 N ATOM 161 CA LYS A 11 4.737 -5.062 -7.575 1.00 0.00 C ATOM 162 C LYS A 11 5.291 -3.733 -7.052 1.00 0.00 C ATOM 163 O LYS A 11 4.981 -3.337 -5.931 1.00 0.00 O ATOM 164 CB LYS A 11 5.534 -6.250 -7.009 1.00 0.00 C ATOM 165 CG LYS A 11 4.707 -7.539 -7.032 1.00 0.00 C ATOM 166 CD LYS A 11 5.293 -8.646 -6.147 1.00 0.00 C ATOM 167 CE LYS A 11 6.622 -9.202 -6.661 1.00 0.00 C ATOM 168 NZ LYS A 11 7.123 -10.274 -5.786 1.00 0.00 N ATOM 0 H LYS A 11 5.283 -5.843 -9.440 1.00 0.00 H new ATOM 0 HA LYS A 11 3.706 -5.150 -7.231 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.445 -6.390 -7.591 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.840 -6.030 -5.986 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.692 -7.318 -6.703 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.638 -7.901 -8.058 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.437 -8.256 -5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.572 -9.460 -6.073 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.492 -9.586 -7.673 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.358 -8.400 -6.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.025 -10.633 -6.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.269 -9.900 -4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.430 -11.048 -5.754 1.00 0.00 H new ATOM 182 N THR A 12 6.090 -3.037 -7.868 1.00 0.00 N ATOM 183 CA THR A 12 6.634 -1.731 -7.532 1.00 0.00 C ATOM 184 C THR A 12 5.554 -0.647 -7.516 1.00 0.00 C ATOM 185 O THR A 12 5.738 0.375 -6.858 1.00 0.00 O ATOM 186 CB THR A 12 7.727 -1.349 -8.530 1.00 0.00 C ATOM 187 OG1 THR A 12 7.242 -1.446 -9.854 1.00 0.00 O ATOM 188 CG2 THR A 12 8.963 -2.240 -8.380 1.00 0.00 C ATOM 0 H THR A 12 6.376 -3.374 -8.787 1.00 0.00 H new ATOM 0 HA THR A 12 7.053 -1.800 -6.528 1.00 0.00 H new ATOM 0 HB THR A 12 8.014 -0.319 -8.317 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.952 -1.197 -10.482 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.719 -1.939 -9.106 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.366 -2.137 -7.372 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.686 -3.279 -8.555 1.00 0.00 H new ATOM 196 N PHE A 13 4.441 -0.864 -8.234 1.00 0.00 N ATOM 197 CA PHE A 13 3.310 0.051 -8.318 1.00 0.00 C ATOM 198 C PHE A 13 2.834 0.508 -6.935 1.00 0.00 C ATOM 199 O PHE A 13 2.327 1.618 -6.807 1.00 0.00 O ATOM 200 CB PHE A 13 2.167 -0.630 -9.082 1.00 0.00 C ATOM 201 CG PHE A 13 0.952 0.246 -9.290 1.00 0.00 C ATOM 202 CD1 PHE A 13 0.970 1.253 -10.270 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.193 0.064 -8.494 1.00 0.00 C ATOM 204 CE1 PHE A 13 -0.121 2.131 -10.394 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.274 0.952 -8.602 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.235 1.992 -9.547 1.00 0.00 C ATOM 0 H PHE A 13 4.307 -1.711 -8.787 1.00 0.00 H new ATOM 0 HA PHE A 13 3.633 0.945 -8.852 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.538 -0.955 -10.054 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.866 -1.527 -8.540 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.821 1.352 -10.927 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.240 -0.761 -7.798 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.104 2.912 -11.140 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.135 0.837 -7.960 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.061 2.684 -9.623 1.00 0.00 H new ATOM 216 N CYS A 14 3.005 -0.337 -5.911 1.00 0.00 N ATOM 217 CA CYS A 14 2.654 -0.029 -4.532 1.00 0.00 C ATOM 218 C CYS A 14 3.827 -0.422 -3.647 1.00 0.00 C ATOM 219 O CYS A 14 4.155 -1.599 -3.520 1.00 0.00 O ATOM 220 CB CYS A 14 1.348 -0.723 -4.145 1.00 0.00 C ATOM 221 SG CYS A 14 -0.104 0.028 -4.927 1.00 0.00 S ATOM 0 H CYS A 14 3.399 -1.270 -6.027 1.00 0.00 H new ATOM 0 HA CYS A 14 2.472 1.038 -4.402 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.403 -1.775 -4.426 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.230 -0.688 -3.062 1.00 0.00 H new ATOM 226 N VAL A 15 4.456 0.594 -3.051 1.00 0.00 N ATOM 227 CA VAL A 15 5.667 0.463 -2.261 1.00 0.00 C ATOM 228 C VAL A 15 5.349 0.245 -0.777 1.00 0.00 C ATOM 229 O VAL A 15 4.197 0.014 -0.411 1.00 0.00 O ATOM 230 CB VAL A 15 6.558 1.692 -2.527 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.924 1.806 -4.012 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.908 3.005 -2.083 1.00 0.00 C ATOM 0 H VAL A 15 4.121 1.556 -3.111 1.00 0.00 H new ATOM 0 HA VAL A 15 6.220 -0.427 -2.561 1.00 0.00 H new ATOM 0 HB VAL A 15 7.457 1.534 -1.932 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.553 2.683 -4.165 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.465 0.912 -4.323 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.014 1.904 -4.604 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.582 3.835 -2.296 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.973 3.149 -2.624 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.706 2.967 -1.013 1.00 0.00 H new ATOM 242 N ASN A 16 6.387 0.303 0.071 1.00 0.00 N ATOM 243 CA ASN A 16 6.314 0.118 1.517 1.00 0.00 C ATOM 244 C ASN A 16 5.595 -1.184 1.882 1.00 0.00 C ATOM 245 O ASN A 16 4.728 -1.205 2.754 1.00 0.00 O ATOM 246 CB ASN A 16 5.695 1.352 2.189 1.00 0.00 C ATOM 247 CG ASN A 16 6.542 2.606 1.969 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.727 2.621 2.293 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.943 3.666 1.426 1.00 0.00 N ATOM 0 H ASN A 16 7.337 0.488 -0.252 1.00 0.00 H new ATOM 0 HA ASN A 16 7.328 0.019 1.905 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.693 1.517 1.793 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.589 1.168 3.258 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.471 4.524 1.268 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.957 3.619 1.169 1.00 0.00 H new ATOM 256 N GLY A 17 5.968 -2.273 1.200 1.00 0.00 N ATOM 257 CA GLY A 17 5.393 -3.593 1.402 1.00 0.00 C ATOM 258 C GLY A 17 3.934 -3.689 0.952 1.00 0.00 C ATOM 259 O GLY A 17 3.231 -4.599 1.388 1.00 0.00 O ATOM 0 H GLY A 17 6.691 -2.253 0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.984 -4.328 0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.459 -3.853 2.458 1.00 0.00 H new ATOM 263 N GLY A 18 3.467 -2.768 0.097 1.00 0.00 N ATOM 264 CA GLY A 18 2.085 -2.751 -0.347 1.00 0.00 C ATOM 265 C GLY A 18 1.760 -3.997 -1.168 1.00 0.00 C ATOM 266 O GLY A 18 2.402 -4.245 -2.187 1.00 0.00 O ATOM 0 H GLY A 18 4.040 -2.023 -0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.422 -2.697 0.517 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.902 -1.859 -0.946 1.00 0.00 H new ATOM 270 N GLU A 19 0.771 -4.784 -0.719 1.00 0.00 N ATOM 271 CA GLU A 19 0.431 -6.054 -1.344 1.00 0.00 C ATOM 272 C GLU A 19 -0.419 -5.780 -2.583 1.00 0.00 C ATOM 273 O GLU A 19 -1.640 -5.683 -2.502 1.00 0.00 O ATOM 274 CB GLU A 19 -0.278 -6.972 -0.341 1.00 0.00 C ATOM 275 CG GLU A 19 0.612 -7.265 0.875 1.00 0.00 C ATOM 276 CD GLU A 19 -0.115 -8.097 1.927 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.710 -9.125 1.533 1.00 0.00 O ATOM 278 OE2 GLU A 19 -0.061 -7.693 3.109 1.00 0.00 O ATOM 0 H GLU A 19 0.190 -4.551 0.087 1.00 0.00 H new ATOM 0 HA GLU A 19 1.335 -6.576 -1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.206 -6.505 -0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.549 -7.908 -0.830 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.508 -7.794 0.550 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.940 -6.325 1.319 1.00 0.00 H new ATOM 285 N CYS A 20 0.256 -5.637 -3.726 1.00 0.00 N ATOM 286 CA CYS A 20 -0.329 -5.269 -5.005 1.00 0.00 C ATOM 287 C CYS A 20 -1.100 -6.434 -5.622 1.00 0.00 C ATOM 288 O CYS A 20 -0.557 -7.530 -5.750 1.00 0.00 O ATOM 289 CB CYS A 20 0.817 -4.829 -5.930 1.00 0.00 C ATOM 290 SG CYS A 20 0.423 -4.257 -7.611 1.00 0.00 S ATOM 0 H CYS A 20 1.264 -5.781 -3.781 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.044 -4.458 -4.865 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.356 -4.026 -5.427 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.507 -5.668 -6.021 1.00 0.00 H new ATOM 295 N PHE A 21 -2.357 -6.188 -6.012 1.00 0.00 N ATOM 296 CA PHE A 21 -3.189 -7.141 -6.736 1.00 0.00 C ATOM 297 C PHE A 21 -3.784 -6.430 -7.948 1.00 0.00 C ATOM 298 O PHE A 21 -3.766 -5.202 -8.025 1.00 0.00 O ATOM 299 CB PHE A 21 -4.311 -7.735 -5.880 1.00 0.00 C ATOM 300 CG PHE A 21 -3.856 -8.437 -4.621 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.724 -7.713 -3.424 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.570 -9.814 -4.640 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.280 -8.356 -2.258 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.164 -10.466 -3.464 1.00 0.00 C ATOM 305 CZ PHE A 21 -3.012 -9.735 -2.273 1.00 0.00 C ATOM 0 H PHE A 21 -2.828 -5.302 -5.827 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.558 -7.978 -7.035 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.998 -6.935 -5.603 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.875 -8.443 -6.488 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.964 -6.660 -3.401 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.663 -10.371 -5.561 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.144 -7.790 -1.348 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.969 -11.528 -3.475 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.690 -10.233 -1.370 1.00 0.00 H new ATOM 315 N MET A 22 -4.307 -7.222 -8.889 1.00 0.00 N ATOM 316 CA MET A 22 -4.890 -6.759 -10.136 1.00 0.00 C ATOM 317 C MET A 22 -6.293 -7.349 -10.232 1.00 0.00 C ATOM 318 O MET A 22 -6.448 -8.560 -10.092 1.00 0.00 O ATOM 319 CB MET A 22 -4.026 -7.206 -11.323 1.00 0.00 C ATOM 320 CG MET A 22 -2.551 -6.840 -11.125 1.00 0.00 C ATOM 321 SD MET A 22 -1.474 -7.089 -12.559 1.00 0.00 S ATOM 322 CE MET A 22 -1.579 -8.885 -12.753 1.00 0.00 C ATOM 0 H MET A 22 -4.333 -8.237 -8.793 1.00 0.00 H new ATOM 0 HA MET A 22 -4.939 -5.670 -10.160 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.118 -8.284 -11.454 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.396 -6.741 -12.237 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.493 -5.792 -10.829 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.159 -7.428 -10.295 1.00 0.00 H new ATOM 0 HE1 MET A 22 -0.899 -9.206 -13.542 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.303 -9.369 -11.816 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.599 -9.163 -13.018 1.00 0.00 H new ATOM 332 N VAL A 23 -7.305 -6.504 -10.461 1.00 0.00 N ATOM 333 CA VAL A 23 -8.687 -6.939 -10.613 1.00 0.00 C ATOM 334 C VAL A 23 -8.830 -7.510 -12.025 1.00 0.00 C ATOM 335 O VAL A 23 -9.180 -6.789 -12.960 1.00 0.00 O ATOM 336 CB VAL A 23 -9.654 -5.771 -10.353 1.00 0.00 C ATOM 337 CG1 VAL A 23 -11.108 -6.266 -10.373 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.382 -5.081 -9.010 1.00 0.00 C ATOM 0 H VAL A 23 -7.181 -5.495 -10.546 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.942 -7.708 -9.883 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.492 -5.045 -11.150 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.780 -5.428 -10.188 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.331 -6.701 -11.347 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.246 -7.020 -9.598 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.089 -4.263 -8.871 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.497 -5.802 -8.201 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.366 -4.687 -9.003 1.00 0.00 H new ATOM 348 N LYS A 24 -8.544 -8.808 -12.172 1.00 0.00 N ATOM 349 CA LYS A 24 -8.514 -9.499 -13.446 1.00 0.00 C ATOM 350 C LYS A 24 -9.930 -9.821 -13.925 1.00 0.00 C ATOM 351 O LYS A 24 -10.366 -10.971 -13.902 1.00 0.00 O ATOM 352 CB LYS A 24 -7.613 -10.737 -13.309 1.00 0.00 C ATOM 353 CG LYS A 24 -7.248 -11.393 -14.648 1.00 0.00 C ATOM 354 CD LYS A 24 -6.601 -10.433 -15.657 1.00 0.00 C ATOM 355 CE LYS A 24 -5.361 -9.720 -15.104 1.00 0.00 C ATOM 356 NZ LYS A 24 -4.698 -8.920 -16.148 1.00 0.00 N ATOM 0 H LYS A 24 -8.323 -9.414 -11.382 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.088 -8.861 -14.220 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.696 -10.451 -12.794 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.116 -11.472 -12.681 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.565 -12.222 -14.461 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.149 -11.817 -15.091 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.323 -10.990 -16.552 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.335 -9.687 -15.961 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.649 -9.074 -14.275 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.662 -10.456 -14.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.957 -8.331 -15.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.270 -9.554 -16.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.398 -8.309 -16.614 1.00 0.00 H new ATOM 370 N ASP A 25 -10.634 -8.774 -14.364 1.00 0.00 N ATOM 371 CA ASP A 25 -11.956 -8.825 -14.966 1.00 0.00 C ATOM 372 C ASP A 25 -11.796 -8.602 -16.469 1.00 0.00 C ATOM 373 O ASP A 25 -10.889 -7.882 -16.889 1.00 0.00 O ATOM 374 CB ASP A 25 -12.822 -7.731 -14.328 1.00 0.00 C ATOM 375 CG ASP A 25 -14.265 -7.714 -14.828 1.00 0.00 C ATOM 376 OD1 ASP A 25 -14.777 -8.805 -15.165 1.00 0.00 O ATOM 377 OD2 ASP A 25 -14.835 -6.602 -14.854 1.00 0.00 O ATOM 0 H ASP A 25 -10.273 -7.822 -14.303 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.440 -9.787 -14.801 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.824 -7.867 -13.247 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.368 -6.760 -14.526 1.00 0.00 H new ATOM 382 N LEU A 26 -12.673 -9.214 -17.275 1.00 0.00 N ATOM 383 CA LEU A 26 -12.656 -9.100 -18.730 1.00 0.00 C ATOM 384 C LEU A 26 -13.307 -7.767 -19.120 1.00 0.00 C ATOM 385 O LEU A 26 -14.373 -7.724 -19.731 1.00 0.00 O ATOM 386 CB LEU A 26 -13.342 -10.339 -19.340 1.00 0.00 C ATOM 387 CG LEU A 26 -12.940 -10.702 -20.784 1.00 0.00 C ATOM 388 CD1 LEU A 26 -13.251 -9.607 -21.810 1.00 0.00 C ATOM 389 CD2 LEU A 26 -11.466 -11.113 -20.892 1.00 0.00 C ATOM 0 H LEU A 26 -13.423 -9.810 -16.925 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.642 -9.086 -19.129 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.131 -11.196 -18.701 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.420 -10.180 -19.315 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.565 -11.560 -21.031 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.939 -9.938 -22.801 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.322 -9.407 -21.815 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.713 -8.697 -21.545 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.232 -11.359 -21.928 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.833 -10.289 -20.563 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.284 -11.984 -20.262 1.00 0.00 H new ATOM 401 N SER A 27 -12.652 -6.669 -18.728 1.00 0.00 N ATOM 402 CA SER A 27 -13.084 -5.303 -18.974 1.00 0.00 C ATOM 403 C SER A 27 -11.868 -4.381 -19.062 1.00 0.00 C ATOM 404 O SER A 27 -11.762 -3.580 -19.988 1.00 0.00 O ATOM 405 CB SER A 27 -14.038 -4.842 -17.864 1.00 0.00 C ATOM 406 OG SER A 27 -15.139 -5.718 -17.753 1.00 0.00 O ATOM 0 H SER A 27 -11.774 -6.717 -18.212 1.00 0.00 H new ATOM 0 HA SER A 27 -13.619 -5.262 -19.923 1.00 0.00 H new ATOM 0 HB2 SER A 27 -13.505 -4.799 -16.914 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.391 -3.833 -18.077 1.00 0.00 H new ATOM 0 HG SER A 27 -15.170 -6.092 -16.847 1.00 0.00 H new ATOM 412 N ASN A 28 -10.964 -4.499 -18.081 1.00 0.00 N ATOM 413 CA ASN A 28 -9.793 -3.656 -17.907 1.00 0.00 C ATOM 414 C ASN A 28 -8.510 -4.426 -18.246 1.00 0.00 C ATOM 415 O ASN A 28 -8.532 -5.656 -18.263 1.00 0.00 O ATOM 416 CB ASN A 28 -9.739 -3.207 -16.441 1.00 0.00 C ATOM 417 CG ASN A 28 -9.406 -4.377 -15.512 1.00 0.00 C ATOM 418 OD1 ASN A 28 -8.238 -4.649 -15.250 1.00 0.00 O ATOM 419 ND2 ASN A 28 -10.423 -5.076 -15.014 1.00 0.00 N ATOM 0 H ASN A 28 -11.040 -5.217 -17.361 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.864 -2.798 -18.575 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.990 -2.424 -16.326 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.698 -2.775 -16.155 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.244 -5.866 -14.394 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.382 -4.822 -15.253 1.00 0.00 H new ATOM 426 N PRO A 29 -7.385 -3.731 -18.493 1.00 0.00 N ATOM 427 CA PRO A 29 -6.094 -4.366 -18.706 1.00 0.00 C ATOM 428 C PRO A 29 -5.612 -5.048 -17.419 1.00 0.00 C ATOM 429 O PRO A 29 -5.410 -6.261 -17.408 1.00 0.00 O ATOM 430 CB PRO A 29 -5.132 -3.254 -19.155 1.00 0.00 C ATOM 431 CG PRO A 29 -6.056 -2.126 -19.608 1.00 0.00 C ATOM 432 CD PRO A 29 -7.282 -2.299 -18.714 1.00 0.00 C ATOM 0 HA PRO A 29 -6.151 -5.148 -19.464 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.483 -2.935 -18.340 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -4.485 -3.589 -19.965 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.594 -1.148 -19.473 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.312 -2.214 -20.664 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.164 -1.762 -17.773 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.179 -1.908 -19.194 1.00 0.00 H new ATOM 440 N SER A 30 -5.426 -4.259 -16.349 1.00 0.00 N ATOM 441 CA SER A 30 -4.884 -4.662 -15.056 1.00 0.00 C ATOM 442 C SER A 30 -5.039 -3.491 -14.078 1.00 0.00 C ATOM 443 O SER A 30 -4.047 -2.956 -13.583 1.00 0.00 O ATOM 444 CB SER A 30 -3.400 -5.064 -15.172 1.00 0.00 C ATOM 445 OG SER A 30 -3.234 -6.339 -15.753 1.00 0.00 O ATOM 0 H SER A 30 -5.666 -3.268 -16.372 1.00 0.00 H new ATOM 0 HA SER A 30 -5.431 -5.532 -14.694 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.871 -4.323 -15.771 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.945 -5.057 -14.181 1.00 0.00 H new ATOM 0 HG SER A 30 -4.002 -6.539 -16.328 1.00 0.00 H new ATOM 451 N ARG A 31 -6.284 -3.082 -13.798 1.00 0.00 N ATOM 452 CA ARG A 31 -6.562 -2.055 -12.801 1.00 0.00 C ATOM 453 C ARG A 31 -6.132 -2.611 -11.443 1.00 0.00 C ATOM 454 O ARG A 31 -6.455 -3.749 -11.102 1.00 0.00 O ATOM 455 CB ARG A 31 -8.024 -1.590 -12.864 1.00 0.00 C ATOM 456 CG ARG A 31 -9.025 -2.674 -12.454 1.00 0.00 C ATOM 457 CD ARG A 31 -10.455 -2.267 -12.824 1.00 0.00 C ATOM 458 NE ARG A 31 -11.400 -3.359 -12.549 1.00 0.00 N ATOM 459 CZ ARG A 31 -12.561 -3.580 -13.188 1.00 0.00 C ATOM 460 NH1 ARG A 31 -13.003 -2.745 -14.139 1.00 0.00 N ATOM 461 NH2 ARG A 31 -13.290 -4.659 -12.872 1.00 0.00 N ATOM 0 H ARG A 31 -7.116 -3.454 -14.255 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.992 -1.147 -12.995 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.151 -0.724 -12.214 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.250 -1.262 -13.879 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.771 -3.613 -12.946 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.959 -2.848 -11.380 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.743 -1.381 -12.258 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.499 -2.000 -13.880 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.151 -4.009 -11.804 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.455 -1.922 -14.390 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.887 -2.932 -14.611 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.962 -5.303 -12.152 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.173 -4.836 -13.351 1.00 0.00 H new ATOM 475 N TYR A 32 -5.393 -1.804 -10.679 1.00 0.00 N ATOM 476 CA TYR A 32 -4.787 -2.225 -9.428 1.00 0.00 C ATOM 477 C TYR A 32 -5.669 -2.030 -8.200 1.00 0.00 C ATOM 478 O TYR A 32 -6.528 -1.151 -8.156 1.00 0.00 O ATOM 479 CB TYR A 32 -3.464 -1.479 -9.264 1.00 0.00 C ATOM 480 CG TYR A 32 -2.505 -1.731 -10.410 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.833 -2.961 -10.495 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.304 -0.753 -11.401 1.00 0.00 C ATOM 483 CE1 TYR A 32 -0.983 -3.228 -11.581 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.424 -1.003 -12.466 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.776 -2.246 -12.567 1.00 0.00 C ATOM 486 OH TYR A 32 0.046 -2.491 -13.626 1.00 0.00 O ATOM 0 H TYR A 32 -5.200 -0.832 -10.920 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.633 -3.302 -9.489 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.661 -0.410 -9.189 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.994 -1.783 -8.329 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.970 -3.704 -9.723 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.827 0.190 -11.343 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.489 -4.185 -11.659 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.245 -0.239 -13.208 1.00 0.00 H new ATOM 0 HH TYR A 32 0.145 -3.459 -13.746 1.00 0.00 H new ATOM 496 N LEU A 33 -5.414 -2.882 -7.201 1.00 0.00 N ATOM 497 CA LEU A 33 -6.017 -2.863 -5.879 1.00 0.00 C ATOM 498 C LEU A 33 -4.922 -3.341 -4.929 1.00 0.00 C ATOM 499 O LEU A 33 -4.587 -4.523 -4.918 1.00 0.00 O ATOM 500 CB LEU A 33 -7.269 -3.755 -5.854 1.00 0.00 C ATOM 501 CG LEU A 33 -8.132 -3.579 -4.590 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.475 -4.286 -4.799 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.482 -4.142 -3.317 1.00 0.00 C ATOM 0 H LEU A 33 -4.743 -3.643 -7.307 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.364 -1.873 -5.583 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.877 -3.536 -6.732 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.962 -4.798 -5.931 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.254 -2.506 -4.444 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -10.092 -4.166 -3.908 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.987 -3.849 -5.656 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.303 -5.347 -4.981 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.147 -3.982 -2.468 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.303 -5.210 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.535 -3.634 -3.137 1.00 0.00 H new ATOM 515 N CYS A 34 -4.349 -2.415 -4.152 1.00 0.00 N ATOM 516 CA CYS A 34 -3.222 -2.688 -3.275 1.00 0.00 C ATOM 517 C CYS A 34 -3.672 -2.749 -1.820 1.00 0.00 C ATOM 518 O CYS A 34 -4.153 -1.753 -1.281 1.00 0.00 O ATOM 519 CB CYS A 34 -2.158 -1.605 -3.449 1.00 0.00 C ATOM 520 SG CYS A 34 -1.430 -1.518 -5.100 1.00 0.00 S ATOM 0 H CYS A 34 -4.664 -1.445 -4.120 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.799 -3.656 -3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.601 -0.638 -3.211 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.362 -1.778 -2.725 1.00 0.00 H new ATOM 525 N LYS A 35 -3.505 -3.915 -1.184 1.00 0.00 N ATOM 526 CA LYS A 35 -3.775 -4.089 0.233 1.00 0.00 C ATOM 527 C LYS A 35 -2.521 -3.599 0.957 1.00 0.00 C ATOM 528 O LYS A 35 -1.632 -4.379 1.298 1.00 0.00 O ATOM 529 CB LYS A 35 -4.126 -5.548 0.551 1.00 0.00 C ATOM 530 CG LYS A 35 -5.342 -6.007 -0.264 1.00 0.00 C ATOM 531 CD LYS A 35 -5.808 -7.395 0.189 1.00 0.00 C ATOM 532 CE LYS A 35 -6.850 -7.972 -0.776 1.00 0.00 C ATOM 533 NZ LYS A 35 -8.065 -7.140 -0.839 1.00 0.00 N ATOM 0 H LYS A 35 -3.177 -4.763 -1.647 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.643 -3.518 0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.272 -6.188 0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.336 -5.652 1.616 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.155 -5.290 -0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.087 -6.032 -1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.952 -8.067 0.249 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.233 -7.330 1.191 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.415 -8.054 -1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.117 -8.980 -0.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.788 -7.624 -1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.429 -6.983 0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.836 -6.224 -1.276 1.00 0.00 H new ATOM 547 N CYS A 36 -2.445 -2.279 1.153 1.00 0.00 N ATOM 548 CA CYS A 36 -1.273 -1.635 1.720 1.00 0.00 C ATOM 549 C CYS A 36 -1.138 -1.881 3.215 1.00 0.00 C ATOM 550 O CYS A 36 -2.104 -2.225 3.895 1.00 0.00 O ATOM 551 CB CYS A 36 -1.248 -0.147 1.369 1.00 0.00 C ATOM 552 SG CYS A 36 -1.167 0.121 -0.418 1.00 0.00 S ATOM 0 H CYS A 36 -3.199 -1.633 0.920 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.395 -2.095 1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.140 0.336 1.769 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.389 0.325 1.846 1.00 0.00 H new ATOM 557 N GLN A 37 0.090 -1.702 3.713 1.00 0.00 N ATOM 558 CA GLN A 37 0.414 -1.899 5.113 1.00 0.00 C ATOM 559 C GLN A 37 -0.272 -0.808 5.941 1.00 0.00 C ATOM 560 O GLN A 37 -0.487 0.295 5.436 1.00 0.00 O ATOM 561 CB GLN A 37 1.942 -1.884 5.289 1.00 0.00 C ATOM 562 CG GLN A 37 2.633 -3.010 4.505 1.00 0.00 C ATOM 563 CD GLN A 37 2.117 -4.399 4.884 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.889 -4.682 6.058 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.925 -5.270 3.891 1.00 0.00 N ATOM 0 H GLN A 37 0.886 -1.414 3.144 1.00 0.00 H new ATOM 0 HA GLN A 37 0.051 -2.866 5.463 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.334 -0.922 4.959 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.184 -1.980 6.347 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.481 -2.850 3.438 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.707 -2.965 4.684 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.126 -4.998 2.928 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.578 -6.207 4.095 1.00 0.00 H new ATOM 574 N PRO A 38 -0.639 -1.097 7.199 1.00 0.00 N ATOM 575 CA PRO A 38 -1.345 -0.155 8.046 1.00 0.00 C ATOM 576 C PRO A 38 -0.443 1.044 8.346 1.00 0.00 C ATOM 577 O PRO A 38 0.654 0.883 8.878 1.00 0.00 O ATOM 578 CB PRO A 38 -1.739 -0.944 9.298 1.00 0.00 C ATOM 579 CG PRO A 38 -0.687 -2.050 9.370 1.00 0.00 C ATOM 580 CD PRO A 38 -0.420 -2.353 7.897 1.00 0.00 C ATOM 0 HA PRO A 38 -2.237 0.260 7.578 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.723 -0.317 10.189 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.746 -1.353 9.214 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.215 -1.719 9.886 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.056 -2.926 9.904 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.598 -2.713 7.748 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.090 -3.130 7.528 1.00 0.00 H new ATOM 588 N GLY A 39 -0.916 2.240 7.979 1.00 0.00 N ATOM 589 CA GLY A 39 -0.220 3.500 8.168 1.00 0.00 C ATOM 590 C GLY A 39 0.441 3.985 6.881 1.00 0.00 C ATOM 591 O GLY A 39 1.547 4.515 6.940 1.00 0.00 O ATOM 0 H GLY A 39 -1.824 2.352 7.528 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.924 4.254 8.521 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.537 3.383 8.943 1.00 0.00 H new ATOM 595 N PHE A 40 -0.222 3.815 5.728 1.00 0.00 N ATOM 596 CA PHE A 40 0.244 4.333 4.448 1.00 0.00 C ATOM 597 C PHE A 40 -0.928 4.886 3.646 1.00 0.00 C ATOM 598 O PHE A 40 -2.042 4.374 3.735 1.00 0.00 O ATOM 599 CB PHE A 40 1.013 3.272 3.653 1.00 0.00 C ATOM 600 CG PHE A 40 2.394 3.033 4.223 1.00 0.00 C ATOM 601 CD1 PHE A 40 2.592 2.080 5.237 1.00 0.00 C ATOM 602 CD2 PHE A 40 3.476 3.806 3.767 1.00 0.00 C ATOM 603 CE1 PHE A 40 3.837 1.988 5.880 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.715 3.729 4.423 1.00 0.00 C ATOM 605 CZ PHE A 40 4.895 2.825 5.485 1.00 0.00 C ATOM 0 H PHE A 40 -1.105 3.308 5.665 1.00 0.00 H new ATOM 0 HA PHE A 40 0.942 5.147 4.646 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.452 2.338 3.657 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.099 3.588 2.613 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.787 1.419 5.522 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.355 4.457 2.914 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.982 1.274 6.678 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.531 4.365 4.112 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.845 2.774 5.996 1.00 0.00 H new ATOM 615 N THR A 41 -0.656 5.940 2.868 1.00 0.00 N ATOM 616 CA THR A 41 -1.623 6.598 2.007 1.00 0.00 C ATOM 617 C THR A 41 -0.941 7.078 0.723 1.00 0.00 C ATOM 618 O THR A 41 0.285 7.039 0.595 1.00 0.00 O ATOM 619 CB THR A 41 -2.346 7.720 2.772 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.457 8.173 2.026 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.433 8.909 3.087 1.00 0.00 C ATOM 0 H THR A 41 0.271 6.364 2.825 1.00 0.00 H new ATOM 0 HA THR A 41 -2.394 5.889 1.705 1.00 0.00 H new ATOM 0 HB THR A 41 -2.670 7.294 3.722 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.914 8.886 2.520 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.998 9.669 3.627 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.597 8.573 3.701 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.053 9.332 2.157 1.00 0.00 H new ATOM 629 N GLY A 42 -1.769 7.526 -0.225 1.00 0.00 N ATOM 630 CA GLY A 42 -1.370 7.923 -1.563 1.00 0.00 C ATOM 631 C GLY A 42 -1.671 6.768 -2.518 1.00 0.00 C ATOM 632 O GLY A 42 -1.800 5.623 -2.085 1.00 0.00 O ATOM 0 H GLY A 42 -2.772 7.623 -0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.909 8.819 -1.870 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.308 8.167 -1.586 1.00 0.00 H new ATOM 636 N ALA A 43 -1.785 7.071 -3.816 1.00 0.00 N ATOM 637 CA ALA A 43 -2.124 6.099 -4.852 1.00 0.00 C ATOM 638 C ALA A 43 -1.218 4.866 -4.801 1.00 0.00 C ATOM 639 O ALA A 43 -1.694 3.743 -4.956 1.00 0.00 O ATOM 640 CB ALA A 43 -2.043 6.771 -6.225 1.00 0.00 C ATOM 0 H ALA A 43 -1.641 8.014 -4.178 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.142 5.752 -4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.296 6.047 -7.000 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.745 7.604 -6.264 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.031 7.141 -6.390 1.00 0.00 H new ATOM 646 N ARG A 44 0.083 5.089 -4.578 1.00 0.00 N ATOM 647 CA ARG A 44 1.104 4.053 -4.536 1.00 0.00 C ATOM 648 C ARG A 44 1.548 3.733 -3.099 1.00 0.00 C ATOM 649 O ARG A 44 2.565 3.064 -2.921 1.00 0.00 O ATOM 650 CB ARG A 44 2.286 4.506 -5.403 1.00 0.00 C ATOM 651 CG ARG A 44 1.857 4.748 -6.859 1.00 0.00 C ATOM 652 CD ARG A 44 3.066 5.029 -7.755 1.00 0.00 C ATOM 653 NE ARG A 44 3.993 3.890 -7.792 1.00 0.00 N ATOM 654 CZ ARG A 44 5.127 3.861 -8.511 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.471 4.895 -9.290 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.925 2.788 -8.450 1.00 0.00 N ATOM 0 H ARG A 44 0.458 6.024 -4.418 1.00 0.00 H new ATOM 0 HA ARG A 44 0.689 3.126 -4.931 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.711 5.421 -4.991 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.070 3.750 -5.375 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.320 3.876 -7.232 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.166 5.590 -6.902 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.725 5.253 -8.766 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.590 5.913 -7.392 1.00 0.00 H new ATOM 0 HE ARG A 44 3.760 3.068 -7.235 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.869 5.717 -9.342 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.335 4.861 -9.831 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.671 1.996 -7.859 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.787 2.762 -8.995 1.00 0.00 H new ATOM 670 N CYS A 45 0.805 4.192 -2.078 1.00 0.00 N ATOM 671 CA CYS A 45 1.089 3.931 -0.665 1.00 0.00 C ATOM 672 C CYS A 45 2.523 4.324 -0.304 1.00 0.00 C ATOM 673 O CYS A 45 3.249 3.566 0.336 1.00 0.00 O ATOM 674 CB CYS A 45 0.739 2.481 -0.329 1.00 0.00 C ATOM 675 SG CYS A 45 -1.021 2.146 -0.599 1.00 0.00 S ATOM 0 H CYS A 45 -0.026 4.766 -2.219 1.00 0.00 H new ATOM 0 HA CYS A 45 0.457 4.562 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.337 1.809 -0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.995 2.275 0.710 1.00 0.00 H new ATOM 680 N THR A 46 2.912 5.527 -0.737 1.00 0.00 N ATOM 681 CA THR A 46 4.238 6.102 -0.586 1.00 0.00 C ATOM 682 C THR A 46 4.360 6.870 0.727 1.00 0.00 C ATOM 683 O THR A 46 5.404 6.808 1.376 1.00 0.00 O ATOM 684 CB THR A 46 4.514 7.053 -1.764 1.00 0.00 C ATOM 685 OG1 THR A 46 3.393 7.879 -2.011 1.00 0.00 O ATOM 686 CG2 THR A 46 4.856 6.281 -3.039 1.00 0.00 C ATOM 0 H THR A 46 2.272 6.153 -1.227 1.00 0.00 H new ATOM 0 HA THR A 46 4.967 5.292 -0.576 1.00 0.00 H new ATOM 0 HB THR A 46 5.369 7.669 -1.486 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.587 8.478 -2.762 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.045 6.984 -3.850 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.746 5.675 -2.870 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.021 5.633 -3.307 1.00 0.00 H new ATOM 694 N GLU A 47 3.299 7.587 1.119 1.00 0.00 N ATOM 695 CA GLU A 47 3.323 8.461 2.278 1.00 0.00 C ATOM 696 C GLU A 47 2.925 7.711 3.544 1.00 0.00 C ATOM 697 O GLU A 47 1.777 7.294 3.682 1.00 0.00 O ATOM 698 CB GLU A 47 2.390 9.659 2.038 1.00 0.00 C ATOM 699 CG GLU A 47 2.686 10.406 0.730 1.00 0.00 C ATOM 700 CD GLU A 47 4.141 10.859 0.639 1.00 0.00 C ATOM 701 OE1 GLU A 47 4.473 11.843 1.335 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.896 10.212 -0.119 1.00 0.00 O ATOM 0 H GLU A 47 2.402 7.571 0.634 1.00 0.00 H new ATOM 0 HA GLU A 47 4.341 8.823 2.421 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.358 9.310 2.023 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.479 10.354 2.873 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.456 9.758 -0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.032 11.275 0.654 1.00 0.00 H new ATOM 709 N ASN A 48 3.881 7.555 4.467 1.00 0.00 N ATOM 710 CA ASN A 48 3.649 6.964 5.776 1.00 0.00 C ATOM 711 C ASN A 48 2.804 7.922 6.617 1.00 0.00 C ATOM 712 O ASN A 48 3.016 9.133 6.569 1.00 0.00 O ATOM 713 CB ASN A 48 4.996 6.693 6.460 1.00 0.00 C ATOM 714 CG ASN A 48 4.839 6.137 7.876 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.362 6.710 8.828 1.00 0.00 O ATOM 716 ND2 ASN A 48 4.121 5.023 8.028 1.00 0.00 N ATOM 0 H ASN A 48 4.848 7.842 4.317 1.00 0.00 H new ATOM 0 HA ASN A 48 3.115 6.020 5.670 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.568 5.987 5.858 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.571 7.618 6.499 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.993 4.622 8.957 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.700 4.573 7.215 1.00 0.00 H new ATOM 723 N VAL A 49 1.853 7.376 7.381 1.00 0.00 N ATOM 724 CA VAL A 49 0.966 8.127 8.259 1.00 0.00 C ATOM 725 C VAL A 49 0.756 7.362 9.566 1.00 0.00 C ATOM 726 O VAL A 49 0.854 6.135 9.580 1.00 0.00 O ATOM 727 CB VAL A 49 -0.391 8.386 7.577 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.279 9.519 6.554 1.00 0.00 C ATOM 729 CG2 VAL A 49 -0.994 7.139 6.921 1.00 0.00 C ATOM 0 H VAL A 49 1.678 6.371 7.403 1.00 0.00 H new ATOM 0 HA VAL A 49 1.430 9.089 8.475 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.074 8.680 8.374 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.249 9.684 6.086 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.041 10.432 7.056 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.451 9.249 5.791 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.948 7.395 6.461 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.312 6.764 6.158 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.151 6.370 7.677 1.00 0.00 H new