USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 0.0703 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 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 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.00417 K(o=0.0042,f=-2!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.00162 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.248 10.738 -5.992 1.00 0.00 N ATOM 2 CA LYS A 1 -13.923 9.417 -5.376 1.00 0.00 C ATOM 3 C LYS A 1 -15.065 8.960 -4.445 1.00 0.00 C ATOM 4 O LYS A 1 -15.074 9.300 -3.260 1.00 0.00 O ATOM 5 CB LYS A 1 -12.549 9.491 -4.658 1.00 0.00 C ATOM 6 CG LYS A 1 -11.982 8.152 -4.137 1.00 0.00 C ATOM 7 CD LYS A 1 -11.017 7.433 -5.099 1.00 0.00 C ATOM 8 CE LYS A 1 -11.709 6.862 -6.345 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.776 6.039 -7.160 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.469 11.031 -6.616 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.124 10.656 -6.547 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.378 11.448 -5.243 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.836 8.659 -6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.825 9.925 -5.347 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.639 10.177 -3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.463 8.336 -3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.815 7.484 -3.916 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.241 8.131 -5.412 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.521 6.623 -4.565 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.562 6.254 -6.042 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.099 7.679 -6.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.277 5.669 -7.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.975 6.626 -7.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.423 5.245 -6.588 1.00 0.00 H new ATOM 25 N LYS A 2 -16.060 8.222 -4.973 1.00 0.00 N ATOM 26 CA LYS A 2 -17.236 7.736 -4.206 1.00 0.00 C ATOM 27 C LYS A 2 -16.973 6.435 -3.431 1.00 0.00 C ATOM 28 O LYS A 2 -17.526 6.253 -2.346 1.00 0.00 O ATOM 29 CB LYS A 2 -18.458 7.544 -5.131 1.00 0.00 C ATOM 30 CG LYS A 2 -19.253 8.832 -5.417 1.00 0.00 C ATOM 31 CD LYS A 2 -18.557 9.806 -6.380 1.00 0.00 C ATOM 32 CE LYS A 2 -19.477 10.963 -6.801 1.00 0.00 C ATOM 33 NZ LYS A 2 -19.743 11.917 -5.691 1.00 0.00 N ATOM 0 H LYS A 2 -16.075 7.941 -5.953 1.00 0.00 H new ATOM 0 HA LYS A 2 -17.443 8.512 -3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -18.118 7.124 -6.078 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -19.128 6.812 -4.680 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -20.224 8.561 -5.832 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -19.442 9.345 -4.474 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.664 10.209 -5.903 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.228 9.264 -7.267 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.022 11.499 -7.634 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -20.423 10.558 -7.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -20.368 12.677 -6.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.202 11.415 -4.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.845 12.327 -5.363 1.00 0.00 H new ATOM 47 N VAL A 3 -16.147 5.533 -3.971 1.00 0.00 N ATOM 48 CA VAL A 3 -15.782 4.251 -3.348 1.00 0.00 C ATOM 49 C VAL A 3 -15.055 4.442 -2.007 1.00 0.00 C ATOM 50 O VAL A 3 -14.256 5.367 -1.844 1.00 0.00 O ATOM 51 CB VAL A 3 -14.941 3.383 -4.307 1.00 0.00 C ATOM 52 CG1 VAL A 3 -15.810 2.830 -5.444 1.00 0.00 C ATOM 53 CG2 VAL A 3 -13.737 4.105 -4.928 1.00 0.00 C ATOM 0 H VAL A 3 -15.701 5.676 -4.877 1.00 0.00 H new ATOM 0 HA VAL A 3 -16.714 3.727 -3.139 1.00 0.00 H new ATOM 0 HB VAL A 3 -14.550 2.580 -3.681 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -15.196 2.221 -6.108 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -16.610 2.218 -5.026 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -16.242 3.657 -6.007 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.203 3.421 -5.588 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -14.084 4.965 -5.501 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.068 4.443 -4.137 1.00 0.00 H new ATOM 63 N CYS A 4 -15.340 3.558 -1.048 1.00 0.00 N ATOM 64 CA CYS A 4 -14.801 3.598 0.320 1.00 0.00 C ATOM 65 C CYS A 4 -14.539 2.200 0.915 1.00 0.00 C ATOM 66 O CYS A 4 -13.520 1.989 1.575 1.00 0.00 O ATOM 67 CB CYS A 4 -15.762 4.407 1.205 1.00 0.00 C ATOM 68 SG CYS A 4 -17.482 3.826 1.275 1.00 0.00 S ATOM 0 H CYS A 4 -15.970 2.771 -1.203 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.825 4.082 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -15.364 4.418 2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -15.764 5.438 0.852 1.00 0.00 H new ATOM 0 HG CYS A 4 -18.171 4.602 2.059 1.00 0.00 H new ATOM 73 N ALA A 5 -15.431 1.234 0.665 1.00 0.00 N ATOM 74 CA ALA A 5 -15.269 -0.174 1.026 1.00 0.00 C ATOM 75 C ALA A 5 -14.195 -0.867 0.157 1.00 0.00 C ATOM 76 O ALA A 5 -14.489 -1.451 -0.891 1.00 0.00 O ATOM 77 CB ALA A 5 -16.634 -0.865 0.937 1.00 0.00 C ATOM 0 H ALA A 5 -16.314 1.420 0.190 1.00 0.00 H new ATOM 0 HA ALA A 5 -14.907 -0.249 2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -16.528 -1.916 1.204 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.330 -0.385 1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -17.016 -0.786 -0.081 1.00 0.00 H new ATOM 83 N CYS A 6 -12.935 -0.784 0.588 1.00 0.00 N ATOM 84 CA CYS A 6 -11.785 -1.426 -0.030 1.00 0.00 C ATOM 85 C CYS A 6 -11.889 -2.970 -0.025 1.00 0.00 C ATOM 86 O CYS A 6 -12.542 -3.546 0.856 1.00 0.00 O ATOM 87 CB CYS A 6 -10.539 -0.937 0.725 1.00 0.00 C ATOM 88 SG CYS A 6 -9.951 0.710 0.241 1.00 0.00 S ATOM 0 H CYS A 6 -12.683 -0.242 1.414 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.731 -1.153 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.759 -0.929 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.733 -1.655 0.570 1.00 0.00 H new ATOM 93 N PRO A 7 -11.230 -3.656 -0.981 1.00 0.00 N ATOM 94 CA PRO A 7 -11.213 -5.114 -1.057 1.00 0.00 C ATOM 95 C PRO A 7 -10.286 -5.718 0.013 1.00 0.00 C ATOM 96 O PRO A 7 -9.463 -5.018 0.615 1.00 0.00 O ATOM 97 CB PRO A 7 -10.738 -5.422 -2.482 1.00 0.00 C ATOM 98 CG PRO A 7 -9.802 -4.260 -2.807 1.00 0.00 C ATOM 99 CD PRO A 7 -10.393 -3.085 -2.026 1.00 0.00 C ATOM 0 HA PRO A 7 -12.190 -5.554 -0.859 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.221 -6.380 -2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.573 -5.472 -3.181 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.779 -4.472 -2.497 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.775 -4.056 -3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.603 -2.470 -1.596 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.978 -2.440 -2.681 1.00 0.00 H new ATOM 107 N LYS A 8 -10.395 -7.037 0.219 1.00 0.00 N ATOM 108 CA LYS A 8 -9.707 -7.796 1.285 1.00 0.00 C ATOM 109 C LYS A 8 -8.595 -8.735 0.780 1.00 0.00 C ATOM 110 O LYS A 8 -8.113 -9.585 1.532 1.00 0.00 O ATOM 111 CB LYS A 8 -10.764 -8.547 2.125 1.00 0.00 C ATOM 112 CG LYS A 8 -10.460 -8.438 3.630 1.00 0.00 C ATOM 113 CD LYS A 8 -11.275 -9.433 4.470 1.00 0.00 C ATOM 114 CE LYS A 8 -10.645 -10.832 4.415 1.00 0.00 C ATOM 115 NZ LYS A 8 -11.420 -11.816 5.217 1.00 0.00 N ATOM 0 H LYS A 8 -10.982 -7.629 -0.368 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.178 -7.076 1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.753 -8.137 1.921 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.787 -9.596 1.831 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.397 -8.613 3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.672 -7.424 3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.323 -9.090 5.504 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.300 -9.475 4.100 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.593 -11.167 3.379 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.621 -10.785 4.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.965 -12.749 5.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.448 -11.509 6.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.390 -11.879 4.846 1.00 0.00 H new ATOM 129 N ILE A 9 -8.215 -8.613 -0.496 1.00 0.00 N ATOM 130 CA ILE A 9 -7.224 -9.467 -1.174 1.00 0.00 C ATOM 131 C ILE A 9 -5.874 -9.395 -0.445 1.00 0.00 C ATOM 132 O ILE A 9 -5.406 -8.323 -0.056 1.00 0.00 O ATOM 133 CB ILE A 9 -7.022 -9.077 -2.660 1.00 0.00 C ATOM 134 CG1 ILE A 9 -8.343 -8.829 -3.430 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.210 -10.156 -3.403 1.00 0.00 C ATOM 136 CD1 ILE A 9 -8.154 -8.120 -4.780 1.00 0.00 C ATOM 0 H ILE A 9 -8.599 -7.894 -1.109 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.614 -10.484 -1.146 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.478 -8.133 -2.636 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.838 -9.785 -3.599 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.008 -8.231 -2.807 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.080 -9.861 -4.444 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.233 -10.264 -2.932 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.742 -11.106 -3.358 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.124 -7.983 -5.258 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.688 -7.148 -4.618 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.515 -8.726 -5.423 1.00 0.00 H new ATOM 148 N LEU A 10 -5.222 -10.546 -0.322 1.00 0.00 N ATOM 149 CA LEU A 10 -3.857 -10.700 0.192 1.00 0.00 C ATOM 150 C LEU A 10 -2.837 -10.380 -0.915 1.00 0.00 C ATOM 151 O LEU A 10 -2.172 -11.269 -1.455 1.00 0.00 O ATOM 152 CB LEU A 10 -3.680 -12.114 0.786 1.00 0.00 C ATOM 153 CG LEU A 10 -4.465 -12.356 2.090 1.00 0.00 C ATOM 154 CD1 LEU A 10 -4.414 -13.842 2.448 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.875 -11.576 3.269 1.00 0.00 C ATOM 0 H LEU A 10 -5.643 -11.436 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.677 -9.990 0.999 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.994 -12.849 0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.621 -12.286 0.976 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.487 -12.020 1.916 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.969 -14.013 3.370 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.859 -14.426 1.643 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.377 -14.147 2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.460 -11.776 4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.843 -11.887 3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.902 -10.509 3.049 1.00 0.00 H new ATOM 167 N LYS A 11 -2.718 -9.092 -1.261 1.00 0.00 N ATOM 168 CA LYS A 11 -1.718 -8.567 -2.200 1.00 0.00 C ATOM 169 C LYS A 11 -1.108 -7.285 -1.620 1.00 0.00 C ATOM 170 O LYS A 11 -1.413 -6.193 -2.102 1.00 0.00 O ATOM 171 CB LYS A 11 -2.366 -8.411 -3.594 1.00 0.00 C ATOM 172 CG LYS A 11 -1.433 -7.914 -4.717 1.00 0.00 C ATOM 173 CD LYS A 11 -0.087 -8.649 -4.845 1.00 0.00 C ATOM 174 CE LYS A 11 -0.272 -10.150 -5.106 1.00 0.00 C ATOM 175 NZ LYS A 11 1.034 -10.848 -5.242 1.00 0.00 N ATOM 0 H LYS A 11 -3.330 -8.367 -0.886 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.884 -9.255 -2.337 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.780 -9.375 -3.891 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.203 -7.717 -3.509 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.962 -7.997 -5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.233 -6.855 -4.555 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.490 -8.209 -5.658 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.491 -8.509 -3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.839 -10.595 -4.288 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.857 -10.292 -6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.870 -11.860 -5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.564 -10.440 -6.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.582 -10.733 -4.366 1.00 0.00 H new ATOM 189 N PRO A 12 -0.280 -7.397 -0.561 1.00 0.00 N ATOM 190 CA PRO A 12 0.311 -6.234 0.087 1.00 0.00 C ATOM 191 C PRO A 12 1.337 -5.548 -0.815 1.00 0.00 C ATOM 192 O PRO A 12 1.848 -6.134 -1.772 1.00 0.00 O ATOM 193 CB PRO A 12 0.911 -6.747 1.397 1.00 0.00 C ATOM 194 CG PRO A 12 1.243 -8.199 1.085 1.00 0.00 C ATOM 195 CD PRO A 12 0.140 -8.618 0.112 1.00 0.00 C ATOM 0 HA PRO A 12 -0.431 -5.461 0.288 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.800 -6.183 1.680 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.204 -6.664 2.223 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.232 -8.297 0.637 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.239 -8.814 1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.509 -9.352 -0.604 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.694 -9.079 0.641 1.00 0.00 H new ATOM 203 N VAL A 13 1.607 -4.279 -0.522 1.00 0.00 N ATOM 204 CA VAL A 13 2.385 -3.360 -1.372 1.00 0.00 C ATOM 205 C VAL A 13 3.225 -2.399 -0.535 1.00 0.00 C ATOM 206 O VAL A 13 2.806 -1.978 0.547 1.00 0.00 O ATOM 207 CB VAL A 13 1.470 -2.570 -2.335 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.660 -3.509 -3.242 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.478 -1.635 -1.632 1.00 0.00 C ATOM 0 H VAL A 13 1.283 -3.840 0.340 1.00 0.00 H new ATOM 0 HA VAL A 13 3.061 -3.974 -1.968 1.00 0.00 H new ATOM 0 HB VAL A 13 2.161 -1.961 -2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.028 -2.918 -3.905 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.341 -4.118 -3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.035 -4.158 -2.628 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.126 -1.118 -2.378 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.172 -2.218 -0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.026 -0.903 -1.039 1.00 0.00 H new ATOM 219 N CYS A 14 4.395 -2.026 -1.049 1.00 0.00 N ATOM 220 CA CYS A 14 5.319 -1.085 -0.420 1.00 0.00 C ATOM 221 C CYS A 14 5.009 0.352 -0.861 1.00 0.00 C ATOM 222 O CYS A 14 5.136 0.694 -2.044 1.00 0.00 O ATOM 223 CB CYS A 14 6.769 -1.448 -0.762 1.00 0.00 C ATOM 224 SG CYS A 14 7.955 -0.587 0.304 1.00 0.00 S ATOM 0 H CYS A 14 4.737 -2.381 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 14 5.191 -1.149 0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.906 -2.525 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.969 -1.197 -1.804 1.00 0.00 H new ATOM 229 N GLY A 15 4.592 1.204 0.075 1.00 0.00 N ATOM 230 CA GLY A 15 4.358 2.625 -0.186 1.00 0.00 C ATOM 231 C GLY A 15 5.639 3.468 -0.231 1.00 0.00 C ATOM 232 O GLY A 15 6.692 3.053 0.256 1.00 0.00 O ATOM 0 H GLY A 15 4.406 0.928 1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.833 2.728 -1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.700 3.023 0.587 1.00 0.00 H new ATOM 236 N SER A 16 5.542 4.686 -0.768 1.00 0.00 N ATOM 237 CA SER A 16 6.667 5.638 -0.892 1.00 0.00 C ATOM 238 C SER A 16 7.275 6.084 0.451 1.00 0.00 C ATOM 239 O SER A 16 8.429 6.514 0.495 1.00 0.00 O ATOM 240 CB SER A 16 6.225 6.874 -1.682 1.00 0.00 C ATOM 241 OG SER A 16 5.806 6.494 -2.984 1.00 0.00 O ATOM 0 H SER A 16 4.665 5.053 -1.139 1.00 0.00 H new ATOM 0 HA SER A 16 7.451 5.095 -1.420 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.410 7.376 -1.161 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.047 7.586 -1.749 1.00 0.00 H new ATOM 0 HG SER A 16 5.523 7.289 -3.482 1.00 0.00 H new ATOM 247 N ASP A 17 6.539 5.940 1.558 1.00 0.00 N ATOM 248 CA ASP A 17 7.021 6.143 2.937 1.00 0.00 C ATOM 249 C ASP A 17 7.926 4.998 3.451 1.00 0.00 C ATOM 250 O ASP A 17 8.532 5.116 4.520 1.00 0.00 O ATOM 251 CB ASP A 17 5.810 6.339 3.873 1.00 0.00 C ATOM 252 CG ASP A 17 5.440 7.823 4.066 1.00 0.00 C ATOM 253 OD1 ASP A 17 5.375 8.584 3.071 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.220 8.240 5.229 1.00 0.00 O ATOM 0 H ASP A 17 5.556 5.669 1.522 1.00 0.00 H new ATOM 0 HA ASP A 17 7.647 7.035 2.933 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.951 5.805 3.466 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.031 5.895 4.844 1.00 0.00 H new ATOM 259 N GLY A 18 8.037 3.888 2.709 1.00 0.00 N ATOM 260 CA GLY A 18 8.843 2.706 3.041 1.00 0.00 C ATOM 261 C GLY A 18 8.121 1.647 3.889 1.00 0.00 C ATOM 262 O GLY A 18 8.703 0.596 4.171 1.00 0.00 O ATOM 0 H GLY A 18 7.545 3.785 1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.178 2.241 2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.736 3.031 3.575 1.00 0.00 H new ATOM 266 N ARG A 19 6.868 1.900 4.295 1.00 0.00 N ATOM 267 CA ARG A 19 5.988 0.933 4.979 1.00 0.00 C ATOM 268 C ARG A 19 5.220 0.055 3.983 1.00 0.00 C ATOM 269 O ARG A 19 5.102 0.386 2.802 1.00 0.00 O ATOM 270 CB ARG A 19 5.023 1.680 5.932 1.00 0.00 C ATOM 271 CG ARG A 19 5.106 1.113 7.359 1.00 0.00 C ATOM 272 CD ARG A 19 4.186 1.844 8.345 1.00 0.00 C ATOM 273 NE ARG A 19 2.768 1.460 8.183 1.00 0.00 N ATOM 274 CZ ARG A 19 1.752 1.881 8.917 1.00 0.00 C ATOM 275 NH1 ARG A 19 1.899 2.776 9.854 1.00 0.00 N ATOM 276 NH2 ARG A 19 0.557 1.400 8.729 1.00 0.00 N ATOM 0 H ARG A 19 6.424 2.807 4.154 1.00 0.00 H new ATOM 0 HA ARG A 19 6.613 0.263 5.569 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.269 2.742 5.944 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.002 1.593 5.562 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.843 0.055 7.340 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.135 1.180 7.712 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.504 1.626 9.364 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.287 2.920 8.202 1.00 0.00 H new ATOM 0 HE ARG A 19 2.552 0.806 7.431 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.820 3.174 10.039 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.093 3.078 10.402 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.399 0.693 8.011 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.221 1.730 9.300 1.00 0.00 H new ATOM 290 N THR A 20 4.646 -1.036 4.485 1.00 0.00 N ATOM 291 CA THR A 20 3.784 -1.963 3.732 1.00 0.00 C ATOM 292 C THR A 20 2.359 -1.940 4.289 1.00 0.00 C ATOM 293 O THR A 20 2.164 -1.944 5.508 1.00 0.00 O ATOM 294 CB THR A 20 4.363 -3.390 3.770 1.00 0.00 C ATOM 295 OG1 THR A 20 5.620 -3.426 3.121 1.00 0.00 O ATOM 296 CG2 THR A 20 3.498 -4.429 3.060 1.00 0.00 C ATOM 0 H THR A 20 4.768 -1.314 5.459 1.00 0.00 H new ATOM 0 HA THR A 20 3.750 -1.637 2.692 1.00 0.00 H new ATOM 0 HB THR A 20 4.423 -3.637 4.830 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.979 -4.337 3.153 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.973 -5.408 3.131 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.516 -4.468 3.531 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.387 -4.155 2.011 1.00 0.00 H new ATOM 304 N TYR A 21 1.362 -1.952 3.401 1.00 0.00 N ATOM 305 CA TYR A 21 -0.063 -2.039 3.700 1.00 0.00 C ATOM 306 C TYR A 21 -0.674 -3.276 3.011 1.00 0.00 C ATOM 307 O TYR A 21 -0.068 -3.842 2.099 1.00 0.00 O ATOM 308 CB TYR A 21 -0.728 -0.746 3.220 1.00 0.00 C ATOM 309 CG TYR A 21 -0.032 0.555 3.592 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.933 1.110 2.726 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.359 1.216 4.793 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.576 2.315 3.066 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.282 2.423 5.135 1.00 0.00 C ATOM 314 CZ TYR A 21 1.254 2.975 4.271 1.00 0.00 C ATOM 315 OH TYR A 21 1.890 4.135 4.589 1.00 0.00 O ATOM 0 H TYR A 21 1.541 -1.898 2.398 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.226 -2.152 4.772 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.813 -0.789 2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.742 -0.716 3.618 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.179 0.610 1.801 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.103 0.796 5.453 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.318 2.736 2.403 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.031 2.926 6.057 1.00 0.00 H new ATOM 0 HH TYR A 21 1.556 4.466 5.449 1.00 0.00 H new ATOM 325 N ALA A 22 -1.877 -3.696 3.422 1.00 0.00 N ATOM 326 CA ALA A 22 -2.479 -4.984 3.039 1.00 0.00 C ATOM 327 C ALA A 22 -2.830 -5.119 1.543 1.00 0.00 C ATOM 328 O ALA A 22 -2.846 -6.231 1.011 1.00 0.00 O ATOM 329 CB ALA A 22 -3.742 -5.187 3.888 1.00 0.00 C ATOM 0 H ALA A 22 -2.471 -3.143 4.040 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.727 -5.752 3.223 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.209 -6.136 3.624 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.473 -5.196 4.944 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.442 -4.373 3.699 1.00 0.00 H new ATOM 335 N ASN A 23 -3.095 -3.995 0.867 1.00 0.00 N ATOM 336 CA ASN A 23 -3.416 -3.894 -0.555 1.00 0.00 C ATOM 337 C ASN A 23 -3.344 -2.437 -1.034 1.00 0.00 C ATOM 338 O ASN A 23 -3.225 -1.509 -0.233 1.00 0.00 O ATOM 339 CB ASN A 23 -4.797 -4.499 -0.885 1.00 0.00 C ATOM 340 CG ASN A 23 -5.939 -4.180 0.079 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.925 -4.483 1.264 1.00 0.00 O ATOM 342 ND2 ASN A 23 -7.019 -3.613 -0.412 1.00 0.00 N ATOM 0 H ASN A 23 -3.090 -3.084 1.326 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.666 -4.477 -1.089 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.087 -4.160 -1.879 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.689 -5.582 -0.937 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.821 -3.435 0.192 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.055 -3.351 -1.397 1.00 0.00 H new ATOM 349 N SER A 24 -3.465 -2.228 -2.347 1.00 0.00 N ATOM 350 CA SER A 24 -3.333 -0.900 -2.949 1.00 0.00 C ATOM 351 C SER A 24 -4.359 0.123 -2.435 1.00 0.00 C ATOM 352 O SER A 24 -4.006 1.252 -2.097 1.00 0.00 O ATOM 353 CB SER A 24 -3.355 -1.010 -4.480 1.00 0.00 C ATOM 354 OG SER A 24 -3.057 0.229 -5.101 1.00 0.00 O ATOM 0 H SER A 24 -3.656 -2.971 -3.020 1.00 0.00 H new ATOM 0 HA SER A 24 -2.366 -0.508 -2.634 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.633 -1.760 -4.801 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.337 -1.353 -4.806 1.00 0.00 H new ATOM 0 HG SER A 24 -3.079 0.120 -6.075 1.00 0.00 H new ATOM 360 N CYS A 25 -5.625 -0.291 -2.312 1.00 0.00 N ATOM 361 CA CYS A 25 -6.749 0.521 -1.819 1.00 0.00 C ATOM 362 C CYS A 25 -6.525 1.079 -0.405 1.00 0.00 C ATOM 363 O CYS A 25 -6.796 2.239 -0.097 1.00 0.00 O ATOM 364 CB CYS A 25 -7.984 -0.376 -1.804 1.00 0.00 C ATOM 365 SG CYS A 25 -9.568 0.505 -1.752 1.00 0.00 S ATOM 0 H CYS A 25 -5.908 -1.238 -2.563 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.860 1.382 -2.479 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.966 -1.009 -2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.924 -1.037 -0.940 1.00 0.00 H new ATOM 370 N ILE A 26 -6.024 0.213 0.466 1.00 0.00 N ATOM 371 CA ILE A 26 -5.758 0.548 1.872 1.00 0.00 C ATOM 372 C ILE A 26 -4.576 1.508 2.020 1.00 0.00 C ATOM 373 O ILE A 26 -4.636 2.430 2.832 1.00 0.00 O ATOM 374 CB ILE A 26 -5.611 -0.727 2.738 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.263 -0.572 4.124 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.179 -1.140 3.046 1.00 0.00 C ATOM 377 CD1 ILE A 26 -7.795 -0.482 4.106 1.00 0.00 C ATOM 0 H ILE A 26 -5.787 -0.749 0.223 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.627 1.085 2.253 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.096 -1.477 2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.970 -1.418 4.745 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.866 0.325 4.599 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.184 -2.043 3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.648 -1.335 2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.678 -0.338 3.588 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.165 -0.375 5.126 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.102 0.381 3.516 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.208 -1.389 3.664 1.00 0.00 H new ATOM 389 N ALA A 27 -3.535 1.323 1.204 1.00 0.00 N ATOM 390 CA ALA A 27 -2.375 2.215 1.126 1.00 0.00 C ATOM 391 C ALA A 27 -2.798 3.652 0.768 1.00 0.00 C ATOM 392 O ALA A 27 -2.538 4.592 1.526 1.00 0.00 O ATOM 393 CB ALA A 27 -1.362 1.647 0.122 1.00 0.00 C ATOM 0 H ALA A 27 -3.474 0.531 0.565 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.898 2.269 2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.498 2.309 0.063 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.040 0.659 0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.828 1.569 -0.860 1.00 0.00 H new ATOM 399 N ARG A 28 -3.524 3.818 -0.351 1.00 0.00 N ATOM 400 CA ARG A 28 -4.049 5.121 -0.797 1.00 0.00 C ATOM 401 C ARG A 28 -4.998 5.761 0.222 1.00 0.00 C ATOM 402 O ARG A 28 -4.920 6.967 0.449 1.00 0.00 O ATOM 403 CB ARG A 28 -4.655 5.019 -2.210 1.00 0.00 C ATOM 404 CG ARG A 28 -5.891 4.109 -2.324 1.00 0.00 C ATOM 405 CD ARG A 28 -6.442 4.052 -3.757 1.00 0.00 C ATOM 406 NE ARG A 28 -6.873 5.382 -4.241 1.00 0.00 N ATOM 407 CZ ARG A 28 -6.938 5.800 -5.492 1.00 0.00 C ATOM 408 NH1 ARG A 28 -6.737 5.002 -6.501 1.00 0.00 N ATOM 409 NH2 ARG A 28 -7.212 7.046 -5.756 1.00 0.00 N ATOM 0 H ARG A 28 -3.765 3.048 -0.975 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.204 5.807 -0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.927 6.020 -2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.888 4.652 -2.892 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.630 3.102 -1.997 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.669 4.471 -1.652 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.677 3.655 -4.424 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.286 3.363 -3.793 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.152 6.054 -3.526 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.521 4.018 -6.338 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.795 5.360 -7.454 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.378 7.704 -4.995 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.261 7.363 -6.724 1.00 0.00 H new ATOM 423 N CYS A 29 -5.832 4.959 0.891 1.00 0.00 N ATOM 424 CA CYS A 29 -6.715 5.409 1.973 1.00 0.00 C ATOM 425 C CYS A 29 -5.939 5.902 3.213 1.00 0.00 C ATOM 426 O CYS A 29 -6.308 6.907 3.824 1.00 0.00 O ATOM 427 CB CYS A 29 -7.663 4.261 2.334 1.00 0.00 C ATOM 428 SG CYS A 29 -9.030 4.715 3.433 1.00 0.00 S ATOM 0 H CYS A 29 -5.914 3.962 0.693 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.283 6.270 1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -8.078 3.849 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.085 3.467 2.807 1.00 0.00 H new ATOM 0 HG CYS A 29 -9.765 3.668 3.667 1.00 0.00 H new ATOM 433 N ASN A 30 -4.835 5.228 3.561 1.00 0.00 N ATOM 434 CA ASN A 30 -3.897 5.626 4.622 1.00 0.00 C ATOM 435 C ASN A 30 -3.187 6.972 4.356 1.00 0.00 C ATOM 436 O ASN A 30 -2.723 7.612 5.303 1.00 0.00 O ATOM 437 CB ASN A 30 -2.858 4.503 4.835 1.00 0.00 C ATOM 438 CG ASN A 30 -3.099 3.737 6.121 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.494 3.997 7.153 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.993 2.775 6.102 1.00 0.00 N ATOM 0 H ASN A 30 -4.560 4.362 3.097 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.488 5.777 5.525 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.892 3.814 3.991 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.857 4.935 4.853 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.186 2.241 6.949 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.495 2.562 5.240 1.00 0.00 H new ATOM 447 N GLY A 31 -3.111 7.413 3.094 1.00 0.00 N ATOM 448 CA GLY A 31 -2.580 8.721 2.687 1.00 0.00 C ATOM 449 C GLY A 31 -1.280 8.685 1.872 1.00 0.00 C ATOM 450 O GLY A 31 -0.692 9.745 1.644 1.00 0.00 O ATOM 0 H GLY A 31 -3.427 6.852 2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.341 9.235 2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.410 9.319 3.583 1.00 0.00 H new ATOM 454 N VAL A 32 -0.813 7.507 1.433 1.00 0.00 N ATOM 455 CA VAL A 32 0.427 7.339 0.642 1.00 0.00 C ATOM 456 C VAL A 32 0.175 6.469 -0.592 1.00 0.00 C ATOM 457 O VAL A 32 -0.654 5.560 -0.581 1.00 0.00 O ATOM 458 CB VAL A 32 1.577 6.725 1.475 1.00 0.00 C ATOM 459 CG1 VAL A 32 2.951 7.035 0.863 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.622 7.212 2.933 1.00 0.00 C ATOM 0 H VAL A 32 -1.291 6.625 1.618 1.00 0.00 H new ATOM 0 HA VAL A 32 0.731 8.338 0.329 1.00 0.00 H new ATOM 0 HB VAL A 32 1.366 5.656 1.462 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.732 6.587 1.477 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.001 6.624 -0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.096 8.115 0.822 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.455 6.736 3.450 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.754 8.294 2.951 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.689 6.952 3.433 1.00 0.00 H new ATOM 470 N SER A 33 0.914 6.725 -1.665 1.00 0.00 N ATOM 471 CA SER A 33 0.933 5.923 -2.886 1.00 0.00 C ATOM 472 C SER A 33 1.826 4.686 -2.729 1.00 0.00 C ATOM 473 O SER A 33 2.820 4.701 -2.001 1.00 0.00 O ATOM 474 CB SER A 33 1.422 6.770 -4.074 1.00 0.00 C ATOM 475 OG SER A 33 2.244 7.871 -3.698 1.00 0.00 O ATOM 0 H SER A 33 1.541 7.528 -1.712 1.00 0.00 H new ATOM 0 HA SER A 33 -0.086 5.587 -3.077 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.979 6.130 -4.759 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.557 7.145 -4.621 1.00 0.00 H new ATOM 0 HG SER A 33 2.519 8.363 -4.500 1.00 0.00 H new ATOM 481 N ILE A 34 1.496 3.617 -3.457 1.00 0.00 N ATOM 482 CA ILE A 34 2.326 2.449 -3.720 1.00 0.00 C ATOM 483 C ILE A 34 3.510 2.895 -4.599 1.00 0.00 C ATOM 484 O ILE A 34 3.303 3.481 -5.667 1.00 0.00 O ATOM 485 CB ILE A 34 1.454 1.308 -4.338 1.00 0.00 C ATOM 486 CG1 ILE A 34 2.254 0.507 -5.378 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.104 1.752 -4.945 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.618 -0.800 -5.858 1.00 0.00 C ATOM 0 H ILE A 34 0.583 3.544 -3.905 1.00 0.00 H new ATOM 0 HA ILE A 34 2.744 2.028 -2.806 1.00 0.00 H new ATOM 0 HB ILE A 34 1.195 0.680 -3.485 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.423 1.145 -6.246 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.232 0.277 -4.955 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.419 0.883 -5.345 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.507 2.219 -4.172 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.284 2.468 -5.747 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.272 -1.276 -6.588 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.475 -1.468 -5.009 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.653 -0.587 -6.319 1.00 0.00 H new ATOM 500 N LYS A 35 4.744 2.595 -4.174 1.00 0.00 N ATOM 501 CA LYS A 35 5.923 2.615 -5.050 1.00 0.00 C ATOM 502 C LYS A 35 6.086 1.285 -5.797 1.00 0.00 C ATOM 503 O LYS A 35 6.257 1.285 -7.018 1.00 0.00 O ATOM 504 CB LYS A 35 7.175 2.941 -4.225 1.00 0.00 C ATOM 505 CG LYS A 35 8.298 3.396 -5.166 1.00 0.00 C ATOM 506 CD LYS A 35 9.632 3.583 -4.435 1.00 0.00 C ATOM 507 CE LYS A 35 10.622 2.469 -4.807 1.00 0.00 C ATOM 508 NZ LYS A 35 11.975 2.725 -4.249 1.00 0.00 N ATOM 0 H LYS A 35 4.954 2.331 -3.211 1.00 0.00 H new ATOM 0 HA LYS A 35 5.784 3.392 -5.802 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.953 3.724 -3.500 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.491 2.064 -3.660 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.422 2.661 -5.961 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.012 4.334 -5.641 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.058 4.553 -4.690 1.00 0.00 H new ATOM 0 HD3 LYS A 35 9.464 3.581 -3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.251 1.514 -4.436 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.686 2.387 -5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.615 1.952 -4.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.340 3.624 -4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.918 2.778 -3.212 1.00 0.00 H new ATOM 522 N SER A 36 5.998 0.169 -5.067 1.00 0.00 N ATOM 523 CA SER A 36 6.202 -1.197 -5.582 1.00 0.00 C ATOM 524 C SER A 36 5.182 -2.193 -5.022 1.00 0.00 C ATOM 525 O SER A 36 4.633 -2.008 -3.935 1.00 0.00 O ATOM 526 CB SER A 36 7.608 -1.706 -5.230 1.00 0.00 C ATOM 527 OG SER A 36 8.620 -0.765 -5.562 1.00 0.00 O ATOM 0 H SER A 36 5.777 0.187 -4.071 1.00 0.00 H new ATOM 0 HA SER A 36 6.075 -1.134 -6.663 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.656 -1.927 -4.164 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.797 -2.641 -5.758 1.00 0.00 H new ATOM 0 HG SER A 36 9.497 -1.129 -5.320 1.00 0.00 H new ATOM 533 N GLU A 37 4.955 -3.292 -5.740 1.00 0.00 N ATOM 534 CA GLU A 37 4.136 -4.419 -5.304 1.00 0.00 C ATOM 535 C GLU A 37 4.910 -5.394 -4.402 1.00 0.00 C ATOM 536 O GLU A 37 6.139 -5.504 -4.474 1.00 0.00 O ATOM 537 CB GLU A 37 3.563 -5.144 -6.531 1.00 0.00 C ATOM 538 CG GLU A 37 4.601 -5.606 -7.569 1.00 0.00 C ATOM 539 CD GLU A 37 3.933 -6.423 -8.692 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.400 -5.817 -9.654 1.00 0.00 O ATOM 541 OE2 GLU A 37 3.945 -7.678 -8.626 1.00 0.00 O ATOM 0 H GLU A 37 5.349 -3.425 -6.671 1.00 0.00 H new ATOM 0 HA GLU A 37 3.319 -4.024 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.004 -6.015 -6.189 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.851 -4.482 -7.024 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.105 -4.739 -7.996 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.365 -6.210 -7.080 1.00 0.00 H new ATOM 548 N GLY A 38 4.172 -6.124 -3.565 1.00 0.00 N ATOM 549 CA GLY A 38 4.703 -6.990 -2.517 1.00 0.00 C ATOM 550 C GLY A 38 5.146 -6.195 -1.285 1.00 0.00 C ATOM 551 O GLY A 38 5.448 -4.999 -1.356 1.00 0.00 O ATOM 0 H GLY A 38 3.153 -6.127 -3.601 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.943 -7.715 -2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.550 -7.555 -2.908 1.00 0.00 H new ATOM 555 N SER A 39 5.239 -6.878 -0.148 1.00 0.00 N ATOM 556 CA SER A 39 5.947 -6.379 1.036 1.00 0.00 C ATOM 557 C SER A 39 7.419 -6.136 0.692 1.00 0.00 C ATOM 558 O SER A 39 8.082 -7.016 0.129 1.00 0.00 O ATOM 559 CB SER A 39 5.874 -7.378 2.193 1.00 0.00 C ATOM 560 OG SER A 39 4.578 -7.944 2.334 1.00 0.00 O ATOM 0 H SER A 39 4.824 -7.800 -0.017 1.00 0.00 H new ATOM 0 HA SER A 39 5.467 -5.450 1.343 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.600 -8.174 2.029 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.153 -6.878 3.120 1.00 0.00 H new ATOM 0 HG SER A 39 4.577 -8.577 3.082 1.00 0.00 H new ATOM 566 N CYS A 40 7.936 -4.945 0.986 1.00 0.00 N ATOM 567 CA CYS A 40 9.305 -4.581 0.610 1.00 0.00 C ATOM 568 C CYS A 40 10.387 -5.344 1.408 1.00 0.00 C ATOM 569 O CYS A 40 10.124 -5.820 2.521 1.00 0.00 O ATOM 570 CB CYS A 40 9.526 -3.059 0.664 1.00 0.00 C ATOM 571 SG CYS A 40 8.411 -2.033 1.658 1.00 0.00 S ATOM 0 H CYS A 40 7.429 -4.213 1.484 1.00 0.00 H new ATOM 0 HA CYS A 40 9.421 -4.898 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.539 -2.888 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.488 -2.686 -0.360 1.00 0.00 H new ATOM 576 N PRO A 41 11.613 -5.449 0.858 1.00 0.00 N ATOM 577 CA PRO A 41 12.746 -6.092 1.523 1.00 0.00 C ATOM 578 C PRO A 41 13.270 -5.261 2.709 1.00 0.00 C ATOM 579 O PRO A 41 12.952 -4.078 2.855 1.00 0.00 O ATOM 580 CB PRO A 41 13.802 -6.264 0.423 1.00 0.00 C ATOM 581 CG PRO A 41 13.521 -5.100 -0.525 1.00 0.00 C ATOM 582 CD PRO A 41 12.001 -4.960 -0.461 1.00 0.00 C ATOM 0 HA PRO A 41 12.466 -7.048 1.966 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.813 -6.218 0.827 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.704 -7.225 -0.081 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.024 -4.188 -0.203 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.864 -5.313 -1.538 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.698 -3.922 -0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.521 -5.539 -1.250 1.00 0.00 H new ATOM 590 N THR A 42 14.109 -5.875 3.547 1.00 0.00 N ATOM 591 CA THR A 42 14.607 -5.297 4.819 1.00 0.00 C ATOM 592 C THR A 42 16.061 -4.789 4.724 1.00 0.00 C ATOM 593 O THR A 42 16.624 -4.305 5.707 1.00 0.00 O ATOM 594 CB THR A 42 14.443 -6.306 5.984 1.00 0.00 C ATOM 595 OG1 THR A 42 13.301 -7.125 5.795 1.00 0.00 O ATOM 596 CG2 THR A 42 14.234 -5.626 7.341 1.00 0.00 C ATOM 0 H THR A 42 14.475 -6.809 3.365 1.00 0.00 H new ATOM 0 HA THR A 42 13.991 -4.422 5.025 1.00 0.00 H new ATOM 0 HB THR A 42 15.370 -6.880 5.983 1.00 0.00 H new ATOM 0 HG1 THR A 42 13.222 -7.753 6.543 1.00 0.00 H new ATOM 0 HG21 THR A 42 14.126 -6.385 8.116 1.00 0.00 H new ATOM 0 HG22 THR A 42 15.094 -4.996 7.568 1.00 0.00 H new ATOM 0 HG23 THR A 42 13.334 -5.013 7.306 1.00 0.00 H new ATOM 604 N GLY A 43 16.681 -4.883 3.541 1.00 0.00 N ATOM 605 CA GLY A 43 18.095 -4.572 3.289 1.00 0.00 C ATOM 606 C GLY A 43 18.348 -3.920 1.927 1.00 0.00 C ATOM 607 O GLY A 43 19.135 -4.437 1.130 1.00 0.00 O ATOM 0 H GLY A 43 16.193 -5.190 2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.457 -3.907 4.073 1.00 0.00 H new ATOM 0 HA3 GLY A 43 18.678 -5.491 3.356 1.00 0.00 H new ATOM 611 N ILE A 44 17.676 -2.790 1.658 1.00 0.00 N ATOM 612 CA ILE A 44 17.882 -1.920 0.478 1.00 0.00 C ATOM 613 C ILE A 44 19.323 -1.377 0.447 1.00 0.00 C ATOM 614 O ILE A 44 19.759 -0.762 1.449 1.00 0.00 O ATOM 615 CB ILE A 44 16.836 -0.775 0.431 1.00 0.00 C ATOM 616 CG1 ILE A 44 15.370 -1.277 0.411 1.00 0.00 C ATOM 617 CG2 ILE A 44 17.054 0.063 -0.843 1.00 0.00 C ATOM 618 CD1 ILE A 44 14.741 -1.488 1.794 1.00 0.00 C ATOM 619 OXT ILE A 44 20.016 -1.575 -0.578 1.00 0.00 O ATOM 0 H ILE A 44 16.945 -2.439 2.277 1.00 0.00 H new ATOM 0 HA ILE A 44 17.735 -2.523 -0.418 1.00 0.00 H new ATOM 0 HB ILE A 44 16.982 -0.193 1.341 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.763 -0.560 -0.142 1.00 0.00 H new ATOM 0 HG13 ILE A 44 15.331 -2.218 -0.137 1.00 0.00 H new ATOM 0 HG21 ILE A 44 16.320 0.868 -0.879 1.00 0.00 H new ATOM 0 HG22 ILE A 44 18.058 0.487 -0.832 1.00 0.00 H new ATOM 0 HG23 ILE A 44 16.938 -0.573 -1.721 1.00 0.00 H new ATOM 0 HD11 ILE A 44 13.716 -1.839 1.678 1.00 0.00 H new ATOM 0 HD12 ILE A 44 15.318 -2.229 2.347 1.00 0.00 H new ATOM 0 HD13 ILE A 44 14.742 -0.546 2.342 1.00 0.00 H new TER 631 ILE A 44