USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -147:sc= -0.0442 (180deg=-0.662) USER MOD Single : A 4 LYS NZ :NH3+ -141:sc= -1.02 (180deg=-2.42!) USER MOD Single : A 9 LYS NZ :NH3+ 154:sc= -0.0505 (180deg=-0.456) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -44:sc= -0.292! USER MOD Single : A 17 ASN : amide:sc= -8.61! C(o=-8.6!,f=-23!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 176:sc= -1.72! (180deg=-1.83!) USER MOD Single : A 25 ASN : amide:sc= -0.228 X(o=-0.23,f=-0.0034) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -149:sc= 0.354 USER MOD Single : A 36 SER OG : rot -66:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.855 -11.925 -2.125 1.00 0.00 N ATOM 2 CA GLU A 1 -4.062 -10.577 -1.532 1.00 0.00 C ATOM 3 C GLU A 1 -4.636 -9.607 -2.559 1.00 0.00 C ATOM 4 O GLU A 1 -4.299 -9.670 -3.742 1.00 0.00 O ATOM 5 CB GLU A 1 -2.717 -10.065 -1.015 1.00 0.00 C ATOM 6 CG GLU A 1 -1.983 -11.066 -0.136 1.00 0.00 C ATOM 7 CD GLU A 1 -2.897 -11.737 0.869 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.891 -11.105 1.283 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.618 -12.895 1.245 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.014 -12.652 -1.398 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.524 -12.066 -2.908 1.00 0.00 H new ATOM 0 H3 GLU A 1 -2.882 -12.001 -2.484 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.778 -10.649 -0.713 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.085 -9.808 -1.865 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -2.880 -9.148 -0.449 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.520 -11.826 -0.765 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.178 -10.557 0.394 1.00 0.00 H new ATOM 18 N LEU A 2 -5.505 -8.711 -2.103 1.00 0.00 N ATOM 19 CA LEU A 2 -6.123 -7.732 -2.990 1.00 0.00 C ATOM 20 C LEU A 2 -5.073 -6.804 -3.594 1.00 0.00 C ATOM 21 O LEU A 2 -3.961 -6.689 -3.082 1.00 0.00 O ATOM 22 CB LEU A 2 -7.177 -6.916 -2.237 1.00 0.00 C ATOM 23 CG LEU A 2 -8.611 -7.092 -2.742 1.00 0.00 C ATOM 24 CD1 LEU A 2 -8.967 -8.567 -2.834 1.00 0.00 C ATOM 25 CD2 LEU A 2 -9.589 -6.362 -1.834 1.00 0.00 C ATOM 0 H LEU A 2 -5.797 -8.642 -1.128 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.611 -8.273 -3.801 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.143 -7.190 -1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.912 -5.861 -2.301 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.680 -6.659 -3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.990 -8.673 -3.195 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.286 -9.063 -3.525 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.881 -9.024 -1.848 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.604 -6.498 -2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.518 -6.765 -0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.347 -5.299 -1.819 1.00 0.00 H new ATOM 37 N PRO A 3 -5.417 -6.138 -4.705 1.00 0.00 N ATOM 38 CA PRO A 3 -4.512 -5.220 -5.403 1.00 0.00 C ATOM 39 C PRO A 3 -4.331 -3.899 -4.660 1.00 0.00 C ATOM 40 O PRO A 3 -4.847 -2.865 -5.084 1.00 0.00 O ATOM 41 CB PRO A 3 -5.206 -4.979 -6.754 1.00 0.00 C ATOM 42 CG PRO A 3 -6.351 -5.941 -6.805 1.00 0.00 C ATOM 43 CD PRO A 3 -6.711 -6.235 -5.380 1.00 0.00 C ATOM 0 HA PRO A 3 -3.509 -5.638 -5.492 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -5.557 -3.950 -6.835 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -4.518 -5.147 -7.582 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.198 -5.511 -7.340 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -6.071 -6.853 -7.332 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.430 -5.517 -4.986 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.155 -7.224 -5.268 1.00 0.00 H new ATOM 51 N LYS A 4 -3.599 -3.938 -3.550 1.00 0.00 N ATOM 52 CA LYS A 4 -3.354 -2.742 -2.750 1.00 0.00 C ATOM 53 C LYS A 4 -2.628 -1.663 -3.554 1.00 0.00 C ATOM 54 O LYS A 4 -1.421 -1.753 -3.779 1.00 0.00 O ATOM 55 CB LYS A 4 -2.521 -3.101 -1.516 1.00 0.00 C ATOM 56 CG LYS A 4 -3.327 -3.722 -0.390 1.00 0.00 C ATOM 57 CD LYS A 4 -3.242 -5.239 -0.410 1.00 0.00 C ATOM 58 CE LYS A 4 -1.900 -5.732 0.110 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.892 -5.859 -0.978 1.00 0.00 N ATOM 0 H LYS A 4 -3.165 -4.785 -3.184 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.322 -2.346 -2.445 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.733 -3.794 -1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.031 -2.200 -1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.962 -3.349 0.567 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.369 -3.415 -0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.044 -5.657 0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.393 -5.599 -1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.530 -5.042 0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.033 -6.699 0.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.318 -6.712 -0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.378 -5.932 -1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.275 -5.022 -0.979 1.00 0.00 H new ATOM 73 N LEU A 5 -3.364 -0.630 -3.965 1.00 0.00 N ATOM 74 CA LEU A 5 -2.773 0.475 -4.718 1.00 0.00 C ATOM 75 C LEU A 5 -3.619 1.751 -4.617 1.00 0.00 C ATOM 76 O LEU A 5 -3.867 2.411 -5.626 1.00 0.00 O ATOM 77 CB LEU A 5 -2.603 0.082 -6.188 1.00 0.00 C ATOM 78 CG LEU A 5 -3.802 -0.635 -6.812 1.00 0.00 C ATOM 79 CD1 LEU A 5 -4.652 0.342 -7.607 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.336 -1.784 -7.696 1.00 0.00 C ATOM 0 H LEU A 5 -4.364 -0.536 -3.790 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.797 0.684 -4.280 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.396 0.982 -6.767 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.728 -0.562 -6.277 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.414 -1.047 -6.009 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.500 -0.185 -8.044 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.015 1.129 -6.947 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.051 0.784 -8.402 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.202 -2.282 -8.131 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.702 -1.396 -8.493 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.770 -2.497 -7.097 1.00 0.00 H new ATOM 92 N PRO A 6 -4.076 2.124 -3.401 1.00 0.00 N ATOM 93 CA PRO A 6 -4.884 3.312 -3.177 1.00 0.00 C ATOM 94 C PRO A 6 -4.071 4.457 -2.576 1.00 0.00 C ATOM 95 O PRO A 6 -2.934 4.262 -2.147 1.00 0.00 O ATOM 96 CB PRO A 6 -5.886 2.786 -2.156 1.00 0.00 C ATOM 97 CG PRO A 6 -5.108 1.796 -1.333 1.00 0.00 C ATOM 98 CD PRO A 6 -3.861 1.438 -2.122 1.00 0.00 C ATOM 0 HA PRO A 6 -5.316 3.726 -4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.281 3.592 -1.537 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.738 2.312 -2.644 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.842 2.224 -0.366 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.706 0.907 -1.134 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.955 1.784 -1.625 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.761 0.361 -2.253 1.00 0.00 H new ATOM 106 N ASP A 7 -4.659 5.650 -2.536 1.00 0.00 N ATOM 107 CA ASP A 7 -3.978 6.811 -1.969 1.00 0.00 C ATOM 108 C ASP A 7 -4.845 8.063 -2.056 1.00 0.00 C ATOM 109 O ASP A 7 -4.651 8.907 -2.932 1.00 0.00 O ATOM 110 CB ASP A 7 -2.643 7.043 -2.675 1.00 0.00 C ATOM 111 CG ASP A 7 -2.774 7.003 -4.186 1.00 0.00 C ATOM 112 OD1 ASP A 7 -2.712 5.895 -4.758 1.00 0.00 O ATOM 113 OD2 ASP A 7 -2.943 8.080 -4.796 1.00 0.00 O ATOM 0 H ASP A 7 -5.598 5.838 -2.887 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.791 6.605 -0.915 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.239 8.009 -2.373 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.929 6.284 -2.355 1.00 0.00 H new ATOM 118 N ASP A 8 -5.798 8.181 -1.137 1.00 0.00 N ATOM 119 CA ASP A 8 -6.695 9.332 -1.101 1.00 0.00 C ATOM 120 C ASP A 8 -7.081 9.670 0.335 1.00 0.00 C ATOM 121 O ASP A 8 -8.211 10.073 0.608 1.00 0.00 O ATOM 122 CB ASP A 8 -7.950 9.055 -1.931 1.00 0.00 C ATOM 123 CG ASP A 8 -8.933 10.210 -1.903 1.00 0.00 C ATOM 124 OD1 ASP A 8 -8.573 11.308 -2.375 1.00 0.00 O ATOM 125 OD2 ASP A 8 -10.063 10.015 -1.407 1.00 0.00 O ATOM 0 H ASP A 8 -5.970 7.492 -0.405 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.171 10.186 -1.529 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.662 8.853 -2.963 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.439 8.157 -1.555 1.00 0.00 H new ATOM 130 N LYS A 9 -6.129 9.503 1.250 1.00 0.00 N ATOM 131 CA LYS A 9 -6.354 9.786 2.656 1.00 0.00 C ATOM 132 C LYS A 9 -7.614 9.088 3.159 1.00 0.00 C ATOM 133 O LYS A 9 -8.195 9.480 4.171 1.00 0.00 O ATOM 134 CB LYS A 9 -6.454 11.292 2.867 1.00 0.00 C ATOM 135 CG LYS A 9 -5.360 12.074 2.159 1.00 0.00 C ATOM 136 CD LYS A 9 -4.545 12.906 3.139 1.00 0.00 C ATOM 137 CE LYS A 9 -4.558 14.380 2.769 1.00 0.00 C ATOM 138 NZ LYS A 9 -5.940 14.931 2.722 1.00 0.00 N ATOM 0 H LYS A 9 -5.189 9.170 1.035 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.510 9.401 3.229 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.425 11.638 2.512 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.410 11.506 3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.702 11.384 1.631 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.806 12.727 1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.945 12.779 4.145 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.517 12.544 3.157 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.969 14.941 3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.081 14.514 1.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.912 15.954 2.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.350 14.760 1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.525 14.464 3.445 1.00 0.00 H new ATOM 152 N VAL A 10 -8.026 8.051 2.437 1.00 0.00 N ATOM 153 CA VAL A 10 -9.213 7.286 2.791 1.00 0.00 C ATOM 154 C VAL A 10 -8.881 5.799 2.936 1.00 0.00 C ATOM 155 O VAL A 10 -9.698 5.012 3.416 1.00 0.00 O ATOM 156 CB VAL A 10 -10.310 7.458 1.724 1.00 0.00 C ATOM 157 CG1 VAL A 10 -11.486 6.538 2.007 1.00 0.00 C ATOM 158 CG2 VAL A 10 -10.763 8.909 1.651 1.00 0.00 C ATOM 0 H VAL A 10 -7.550 7.721 1.597 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.576 7.666 3.746 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.892 7.183 0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -12.249 6.676 1.241 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -11.148 5.502 1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -11.906 6.775 2.984 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.538 9.010 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.161 9.215 2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.915 9.542 1.391 1.00 0.00 H new ATOM 168 N LEU A 11 -7.676 5.425 2.511 1.00 0.00 N ATOM 169 CA LEU A 11 -7.216 4.045 2.579 1.00 0.00 C ATOM 170 C LEU A 11 -7.367 3.465 3.981 1.00 0.00 C ATOM 171 O LEU A 11 -7.960 4.084 4.864 1.00 0.00 O ATOM 172 CB LEU A 11 -5.748 3.953 2.136 1.00 0.00 C ATOM 173 CG LEU A 11 -4.886 5.186 2.425 1.00 0.00 C ATOM 174 CD1 LEU A 11 -4.940 6.161 1.259 1.00 0.00 C ATOM 175 CD2 LEU A 11 -5.316 5.866 3.718 1.00 0.00 C ATOM 0 H LEU A 11 -6.995 6.070 2.111 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.840 3.459 1.904 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.293 3.092 2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.723 3.759 1.064 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.855 4.855 2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.322 7.030 1.483 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.567 5.673 0.359 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.970 6.480 1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.687 6.738 3.897 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.356 6.180 3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.213 5.167 4.548 1.00 0.00 H new ATOM 187 N ILE A 12 -6.817 2.272 4.168 1.00 0.00 N ATOM 188 CA ILE A 12 -6.869 1.581 5.449 1.00 0.00 C ATOM 189 C ILE A 12 -5.494 1.058 5.839 1.00 0.00 C ATOM 190 O ILE A 12 -4.650 0.795 4.982 1.00 0.00 O ATOM 191 CB ILE A 12 -7.835 0.374 5.436 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.234 -0.023 4.011 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.066 0.663 6.273 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.926 -1.472 3.697 1.00 0.00 C ATOM 0 H ILE A 12 -6.324 1.758 3.438 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.226 2.319 6.167 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.304 -0.471 5.875 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.301 0.155 3.875 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.711 0.617 3.301 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -9.732 -0.199 6.250 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.767 0.864 7.302 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.584 1.533 5.869 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.230 -1.695 2.674 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.856 -1.648 3.804 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.470 -2.117 4.387 1.00 0.00 H new ATOM 206 N ARG A 13 -5.291 0.877 7.134 1.00 0.00 N ATOM 207 CA ARG A 13 -4.036 0.347 7.644 1.00 0.00 C ATOM 208 C ARG A 13 -4.174 -1.152 7.871 1.00 0.00 C ATOM 209 O ARG A 13 -3.180 -1.872 7.971 1.00 0.00 O ATOM 210 CB ARG A 13 -3.658 1.043 8.950 1.00 0.00 C ATOM 211 CG ARG A 13 -2.469 1.979 8.821 1.00 0.00 C ATOM 212 CD ARG A 13 -1.830 2.246 10.172 1.00 0.00 C ATOM 213 NE ARG A 13 -2.243 3.533 10.729 1.00 0.00 N ATOM 214 CZ ARG A 13 -3.393 3.723 11.365 1.00 0.00 C ATOM 215 NH1 ARG A 13 -4.240 2.717 11.528 1.00 0.00 N ATOM 216 NH2 ARG A 13 -3.698 4.923 11.843 1.00 0.00 N ATOM 0 H ARG A 13 -5.982 1.090 7.854 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.248 0.531 6.914 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.517 1.609 9.312 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.434 0.287 9.703 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.732 1.543 8.147 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.791 2.920 8.376 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.099 1.448 10.864 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.745 2.227 10.070 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.613 4.328 10.623 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.010 1.792 11.164 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.122 2.867 12.017 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.049 5.700 11.722 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.582 5.068 12.331 1.00 0.00 H new ATOM 230 N SER A 14 -5.428 -1.599 7.951 1.00 0.00 N ATOM 231 CA SER A 14 -5.753 -3.005 8.164 1.00 0.00 C ATOM 232 C SER A 14 -4.636 -3.919 7.693 1.00 0.00 C ATOM 233 O SER A 14 -3.773 -4.320 8.474 1.00 0.00 O ATOM 234 CB SER A 14 -7.054 -3.364 7.441 1.00 0.00 C ATOM 235 OG SER A 14 -8.160 -3.308 8.324 1.00 0.00 O ATOM 0 H SER A 14 -6.245 -0.994 7.870 1.00 0.00 H new ATOM 0 HA SER A 14 -5.879 -3.152 9.237 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.213 -2.677 6.610 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.974 -4.365 7.017 1.00 0.00 H new ATOM 0 HG SER A 14 -8.979 -3.540 7.838 1.00 0.00 H new ATOM 241 N ARG A 15 -4.661 -4.246 6.414 1.00 0.00 N ATOM 242 CA ARG A 15 -3.649 -5.117 5.833 1.00 0.00 C ATOM 243 C ARG A 15 -3.888 -5.292 4.346 1.00 0.00 C ATOM 244 O ARG A 15 -3.643 -6.357 3.779 1.00 0.00 O ATOM 245 CB ARG A 15 -3.651 -6.479 6.530 1.00 0.00 C ATOM 246 CG ARG A 15 -4.829 -7.353 6.135 1.00 0.00 C ATOM 247 CD ARG A 15 -5.046 -8.487 7.124 1.00 0.00 C ATOM 248 NE ARG A 15 -6.066 -9.422 6.657 1.00 0.00 N ATOM 249 CZ ARG A 15 -6.256 -10.629 7.180 1.00 0.00 C ATOM 250 NH1 ARG A 15 -5.506 -11.040 8.193 1.00 0.00 N ATOM 251 NH2 ARG A 15 -7.198 -11.423 6.693 1.00 0.00 N ATOM 0 H ARG A 15 -5.370 -3.923 5.756 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.674 -4.652 5.977 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.724 -7.002 6.294 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.666 -6.327 7.609 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.731 -6.743 6.077 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.659 -7.765 5.141 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.108 -9.019 7.279 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.343 -8.077 8.089 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.667 -9.132 5.885 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.782 -10.430 8.572 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.653 -11.967 8.593 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.779 -11.108 5.916 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.343 -12.349 7.095 1.00 0.00 H new ATOM 265 N SER A 16 -4.374 -4.232 3.726 1.00 0.00 N ATOM 266 CA SER A 16 -4.657 -4.250 2.295 1.00 0.00 C ATOM 267 C SER A 16 -4.879 -2.846 1.755 1.00 0.00 C ATOM 268 O SER A 16 -5.858 -2.593 1.055 1.00 0.00 O ATOM 269 CB SER A 16 -5.891 -5.106 2.011 1.00 0.00 C ATOM 270 OG SER A 16 -6.016 -6.154 2.957 1.00 0.00 O ATOM 0 H SER A 16 -4.582 -3.346 4.187 1.00 0.00 H new ATOM 0 HA SER A 16 -3.790 -4.679 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.784 -4.481 2.036 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.823 -5.525 1.007 1.00 0.00 H new ATOM 0 HG SER A 16 -5.142 -6.574 3.098 1.00 0.00 H new ATOM 276 N ASN A 17 -3.968 -1.935 2.073 1.00 0.00 N ATOM 277 CA ASN A 17 -4.087 -0.569 1.601 1.00 0.00 C ATOM 278 C ASN A 17 -2.785 0.201 1.783 1.00 0.00 C ATOM 279 O ASN A 17 -2.080 0.029 2.779 1.00 0.00 O ATOM 280 CB ASN A 17 -5.219 0.134 2.338 1.00 0.00 C ATOM 281 CG ASN A 17 -6.345 0.551 1.410 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.702 1.725 1.335 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.914 -0.414 0.698 1.00 0.00 N ATOM 0 H ASN A 17 -3.147 -2.118 2.650 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.309 -0.598 0.534 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.614 -0.529 3.108 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.826 1.015 2.846 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.678 -0.194 0.059 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.587 -1.376 0.790 1.00 0.00 H new ATOM 290 N CYS A 18 -2.481 1.058 0.815 1.00 0.00 N ATOM 291 CA CYS A 18 -1.271 1.871 0.859 1.00 0.00 C ATOM 292 C CYS A 18 -1.622 3.344 1.052 1.00 0.00 C ATOM 293 O CYS A 18 -2.507 3.871 0.379 1.00 0.00 O ATOM 294 CB CYS A 18 -0.452 1.702 -0.426 1.00 0.00 C ATOM 295 SG CYS A 18 -0.970 0.318 -1.494 1.00 0.00 S ATOM 0 H CYS A 18 -3.058 1.208 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.672 1.532 1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.511 2.626 -1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.595 1.561 -0.156 1.00 0.00 H new ATOM 300 N PRO A 19 -0.930 4.031 1.975 1.00 0.00 N ATOM 301 CA PRO A 19 -1.173 5.448 2.251 1.00 0.00 C ATOM 302 C PRO A 19 -0.876 6.322 1.040 1.00 0.00 C ATOM 303 O PRO A 19 -0.776 5.830 -0.084 1.00 0.00 O ATOM 304 CB PRO A 19 -0.206 5.773 3.399 1.00 0.00 C ATOM 305 CG PRO A 19 0.181 4.450 3.967 1.00 0.00 C ATOM 306 CD PRO A 19 0.142 3.487 2.817 1.00 0.00 C ATOM 0 HA PRO A 19 -2.217 5.640 2.500 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.666 6.317 3.037 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.684 6.400 4.151 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.176 4.490 4.410 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.507 4.146 4.756 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.094 3.451 2.287 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.078 2.472 3.147 1.00 0.00 H new ATOM 314 N LYS A 20 -0.737 7.618 1.277 1.00 0.00 N ATOM 315 CA LYS A 20 -0.452 8.564 0.207 1.00 0.00 C ATOM 316 C LYS A 20 1.026 8.532 -0.166 1.00 0.00 C ATOM 317 O LYS A 20 1.889 8.341 0.690 1.00 0.00 O ATOM 318 CB LYS A 20 -0.839 9.975 0.642 1.00 0.00 C ATOM 319 CG LYS A 20 -0.168 10.396 1.935 1.00 0.00 C ATOM 320 CD LYS A 20 -0.340 11.882 2.199 1.00 0.00 C ATOM 321 CE LYS A 20 0.916 12.490 2.799 1.00 0.00 C ATOM 322 NZ LYS A 20 0.627 13.226 4.061 1.00 0.00 N ATOM 0 H LYS A 20 -0.817 8.040 2.202 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.038 8.278 -0.666 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.573 10.679 -0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.921 10.029 0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.588 9.828 2.765 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.894 10.155 1.889 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.583 12.392 1.267 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.180 12.037 2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.643 11.702 2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.371 13.169 2.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.509 13.626 4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.047 13.994 3.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.217 12.572 4.758 1.00 0.00 H new ATOM 336 N GLY A 21 1.310 8.720 -1.449 1.00 0.00 N ATOM 337 CA GLY A 21 2.685 8.709 -1.912 1.00 0.00 C ATOM 338 C GLY A 21 3.514 7.659 -1.206 1.00 0.00 C ATOM 339 O GLY A 21 4.716 7.834 -1.001 1.00 0.00 O ATOM 0 H GLY A 21 0.613 8.880 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.704 8.524 -2.986 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.130 9.691 -1.750 1.00 0.00 H new ATOM 343 N LYS A 22 2.868 6.562 -0.834 1.00 0.00 N ATOM 344 CA LYS A 22 3.533 5.472 -0.148 1.00 0.00 C ATOM 345 C LYS A 22 4.296 4.599 -1.128 1.00 0.00 C ATOM 346 O LYS A 22 4.545 4.994 -2.266 1.00 0.00 O ATOM 347 CB LYS A 22 2.508 4.642 0.612 1.00 0.00 C ATOM 348 CG LYS A 22 1.901 3.506 -0.192 1.00 0.00 C ATOM 349 CD LYS A 22 1.630 3.891 -1.646 1.00 0.00 C ATOM 350 CE LYS A 22 2.309 2.949 -2.633 1.00 0.00 C ATOM 351 NZ LYS A 22 2.292 1.531 -2.180 1.00 0.00 N ATOM 0 H LYS A 22 1.874 6.407 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 22 4.250 5.891 0.558 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.981 4.228 1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.707 5.298 0.953 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.574 2.649 -0.167 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.968 3.193 0.277 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.555 3.887 -1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.979 4.909 -1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.812 3.023 -3.600 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.341 3.267 -2.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.705 0.926 -2.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.847 1.439 -1.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.311 1.236 -2.000 1.00 0.00 H new ATOM 365 N VAL A 23 4.678 3.414 -0.675 1.00 0.00 N ATOM 366 CA VAL A 23 5.423 2.495 -1.503 1.00 0.00 C ATOM 367 C VAL A 23 5.390 1.076 -0.958 1.00 0.00 C ATOM 368 O VAL A 23 5.755 0.831 0.186 1.00 0.00 O ATOM 369 CB VAL A 23 6.875 2.946 -1.607 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.055 3.843 -2.815 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.310 3.655 -0.334 1.00 0.00 C ATOM 0 H VAL A 23 4.481 3.071 0.265 1.00 0.00 H new ATOM 0 HA VAL A 23 4.951 2.496 -2.485 1.00 0.00 H new ATOM 0 HB VAL A 23 7.507 2.067 -1.732 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.096 4.160 -2.881 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.785 3.296 -3.718 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.414 4.719 -2.716 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.350 3.969 -0.429 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.680 4.530 -0.171 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.212 2.975 0.513 1.00 0.00 H new ATOM 381 N TRP A 24 4.976 0.132 -1.779 1.00 0.00 N ATOM 382 CA TRP A 24 4.928 -1.249 -1.349 1.00 0.00 C ATOM 383 C TRP A 24 6.331 -1.784 -1.152 1.00 0.00 C ATOM 384 O TRP A 24 7.313 -1.161 -1.558 1.00 0.00 O ATOM 385 CB TRP A 24 4.171 -2.069 -2.370 1.00 0.00 C ATOM 386 CG TRP A 24 4.440 -3.544 -2.352 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.360 -4.223 -3.092 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.752 -4.520 -1.580 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.264 -5.569 -2.845 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.283 -5.776 -1.914 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.734 -4.449 -0.642 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.817 -6.954 -1.343 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.276 -5.615 -0.067 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.812 -6.852 -0.421 1.00 0.00 C ATOM 0 H TRP A 24 4.671 0.294 -2.739 1.00 0.00 H new ATOM 0 HA TRP A 24 4.407 -1.316 -0.394 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.104 -1.912 -2.215 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.409 -1.688 -3.363 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.063 -3.768 -3.774 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.830 -6.295 -3.283 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.307 -3.496 -0.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.232 -7.913 -1.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.488 -5.569 0.670 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.426 -7.748 0.042 1.00 0.00 H new ATOM 405 N ASN A 25 6.416 -2.917 -0.490 1.00 0.00 N ATOM 406 CA ASN A 25 7.708 -3.515 -0.194 1.00 0.00 C ATOM 407 C ASN A 25 7.605 -4.990 0.175 1.00 0.00 C ATOM 408 O ASN A 25 7.200 -5.325 1.287 1.00 0.00 O ATOM 409 CB ASN A 25 8.357 -2.749 0.955 1.00 0.00 C ATOM 410 CG ASN A 25 9.735 -3.276 1.302 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.696 -3.071 0.560 1.00 0.00 O ATOM 412 ND2 ASN A 25 9.839 -3.958 2.437 1.00 0.00 N ATOM 0 H ASN A 25 5.613 -3.444 -0.146 1.00 0.00 H new ATOM 0 HA ASN A 25 8.314 -3.453 -1.098 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.432 -1.695 0.688 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.717 -2.810 1.835 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.742 -4.336 2.724 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.016 -4.104 3.022 1.00 0.00 H new ATOM 419 N GLY A 26 8.017 -5.852 -0.752 1.00 0.00 N ATOM 420 CA GLY A 26 8.028 -7.293 -0.530 1.00 0.00 C ATOM 421 C GLY A 26 6.700 -7.891 -0.101 1.00 0.00 C ATOM 422 O GLY A 26 6.233 -8.861 -0.698 1.00 0.00 O ATOM 0 H GLY A 26 8.351 -5.571 -1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.349 -7.784 -1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.774 -7.522 0.231 1.00 0.00 H new ATOM 426 N PHE A 27 6.103 -7.340 0.944 1.00 0.00 N ATOM 427 CA PHE A 27 4.846 -7.850 1.456 1.00 0.00 C ATOM 428 C PHE A 27 4.101 -6.787 2.254 1.00 0.00 C ATOM 429 O PHE A 27 3.469 -7.092 3.264 1.00 0.00 O ATOM 430 CB PHE A 27 5.096 -9.079 2.331 1.00 0.00 C ATOM 431 CG PHE A 27 4.761 -10.374 1.650 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.458 -10.846 1.631 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.749 -11.118 1.027 1.00 0.00 C ATOM 434 CE1 PHE A 27 3.148 -12.037 1.002 1.00 0.00 C ATOM 435 CE2 PHE A 27 5.445 -12.309 0.395 1.00 0.00 C ATOM 436 CZ PHE A 27 4.143 -12.770 0.384 1.00 0.00 C ATOM 0 H PHE A 27 6.472 -6.537 1.454 1.00 0.00 H new ATOM 0 HA PHE A 27 4.226 -8.131 0.605 1.00 0.00 H new ATOM 0 HB2 PHE A 27 6.144 -9.095 2.631 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.505 -8.993 3.243 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.677 -10.277 2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.769 -10.763 1.035 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.129 -12.394 0.994 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.224 -12.878 -0.090 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.903 -13.702 -0.107 1.00 0.00 H new ATOM 446 N ASP A 28 4.177 -5.537 1.802 1.00 0.00 N ATOM 447 CA ASP A 28 3.491 -4.447 2.508 1.00 0.00 C ATOM 448 C ASP A 28 3.372 -3.194 1.655 1.00 0.00 C ATOM 449 O ASP A 28 4.238 -2.905 0.842 1.00 0.00 O ATOM 450 CB ASP A 28 4.230 -4.097 3.784 1.00 0.00 C ATOM 451 CG ASP A 28 4.082 -5.160 4.856 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.935 -5.425 5.273 1.00 0.00 O ATOM 453 OD2 ASP A 28 5.112 -5.727 5.276 1.00 0.00 O ATOM 0 H ASP A 28 4.693 -5.253 0.969 1.00 0.00 H new ATOM 0 HA ASP A 28 2.487 -4.805 2.737 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.288 -3.957 3.560 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.857 -3.147 4.166 1.00 0.00 H new ATOM 458 N CYS A 29 2.282 -2.462 1.843 1.00 0.00 N ATOM 459 CA CYS A 29 2.029 -1.239 1.087 1.00 0.00 C ATOM 460 C CYS A 29 2.124 -0.029 2.004 1.00 0.00 C ATOM 461 O CYS A 29 1.169 0.285 2.709 1.00 0.00 O ATOM 462 CB CYS A 29 0.630 -1.294 0.482 1.00 0.00 C ATOM 463 SG CYS A 29 0.554 -1.012 -1.313 1.00 0.00 S ATOM 0 H CYS A 29 1.553 -2.695 2.517 1.00 0.00 H new ATOM 0 HA CYS A 29 2.774 -1.153 0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.195 -2.269 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.007 -0.549 0.978 1.00 0.00 H new ATOM 468 N LYS A 30 3.271 0.639 2.020 1.00 0.00 N ATOM 469 CA LYS A 30 3.436 1.792 2.895 1.00 0.00 C ATOM 470 C LYS A 30 4.631 2.664 2.519 1.00 0.00 C ATOM 471 O LYS A 30 5.592 2.197 1.921 1.00 0.00 O ATOM 472 CB LYS A 30 3.583 1.307 4.328 1.00 0.00 C ATOM 473 CG LYS A 30 2.514 1.855 5.246 1.00 0.00 C ATOM 474 CD LYS A 30 1.298 0.942 5.362 1.00 0.00 C ATOM 475 CE LYS A 30 1.682 -0.530 5.403 1.00 0.00 C ATOM 476 NZ LYS A 30 0.753 -1.324 6.252 1.00 0.00 N ATOM 0 H LYS A 30 4.085 0.409 1.450 1.00 0.00 H new ATOM 0 HA LYS A 30 2.549 2.416 2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.545 0.218 4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.563 1.597 4.706 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.940 2.010 6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.194 2.831 4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.741 1.195 6.264 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.632 1.118 4.517 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.682 -0.933 4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.698 -0.629 5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.050 -2.321 6.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.772 -0.956 7.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.213 -1.251 5.873 1.00 0.00 H new ATOM 490 N SER A 31 4.576 3.934 2.901 1.00 0.00 N ATOM 491 CA SER A 31 5.667 4.854 2.616 1.00 0.00 C ATOM 492 C SER A 31 7.009 4.182 2.891 1.00 0.00 C ATOM 493 O SER A 31 7.063 3.109 3.491 1.00 0.00 O ATOM 494 CB SER A 31 5.533 6.123 3.457 1.00 0.00 C ATOM 495 OG SER A 31 5.305 7.257 2.636 1.00 0.00 O ATOM 0 H SER A 31 3.792 4.347 3.406 1.00 0.00 H new ATOM 0 HA SER A 31 5.619 5.129 1.562 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.710 6.010 4.163 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.439 6.271 4.044 1.00 0.00 H new ATOM 0 HG SER A 31 5.700 8.050 3.056 1.00 0.00 H new ATOM 501 N PRO A 32 8.111 4.802 2.447 1.00 0.00 N ATOM 502 CA PRO A 32 9.454 4.256 2.640 1.00 0.00 C ATOM 503 C PRO A 32 9.909 4.324 4.087 1.00 0.00 C ATOM 504 O PRO A 32 10.860 3.649 4.482 1.00 0.00 O ATOM 505 CB PRO A 32 10.348 5.135 1.750 1.00 0.00 C ATOM 506 CG PRO A 32 9.414 5.969 0.931 1.00 0.00 C ATOM 507 CD PRO A 32 8.140 6.072 1.717 1.00 0.00 C ATOM 0 HA PRO A 32 9.494 3.198 2.381 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.005 5.762 2.353 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.987 4.524 1.113 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.837 6.956 0.745 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.235 5.510 -0.041 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.148 6.928 2.392 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.272 6.187 1.068 1.00 0.00 H new ATOM 515 N PHE A 33 9.226 5.135 4.876 1.00 0.00 N ATOM 516 CA PHE A 33 9.561 5.279 6.280 1.00 0.00 C ATOM 517 C PHE A 33 9.219 4.010 7.052 1.00 0.00 C ATOM 518 O PHE A 33 9.726 3.782 8.150 1.00 0.00 O ATOM 519 CB PHE A 33 8.811 6.463 6.877 1.00 0.00 C ATOM 520 CG PHE A 33 8.503 7.549 5.886 1.00 0.00 C ATOM 521 CD1 PHE A 33 9.488 8.041 5.046 1.00 0.00 C ATOM 522 CD2 PHE A 33 7.226 8.080 5.796 1.00 0.00 C ATOM 523 CE1 PHE A 33 9.206 9.041 4.134 1.00 0.00 C ATOM 524 CE2 PHE A 33 6.938 9.081 4.888 1.00 0.00 C ATOM 525 CZ PHE A 33 7.929 9.562 4.055 1.00 0.00 C ATOM 0 H PHE A 33 8.437 5.703 4.568 1.00 0.00 H new ATOM 0 HA PHE A 33 10.634 5.454 6.359 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.878 6.107 7.313 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.403 6.883 7.690 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.489 7.639 5.104 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.446 7.707 6.444 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.983 9.415 3.484 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.939 9.487 4.830 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.706 10.343 3.344 1.00 0.00 H new ATOM 535 N ALA A 34 8.349 3.191 6.470 1.00 0.00 N ATOM 536 CA ALA A 34 7.931 1.945 7.103 1.00 0.00 C ATOM 537 C ALA A 34 8.559 0.740 6.418 1.00 0.00 C ATOM 538 O ALA A 34 7.887 -0.257 6.161 1.00 0.00 O ATOM 539 CB ALA A 34 6.415 1.831 7.081 1.00 0.00 C ATOM 0 H ALA A 34 7.920 3.367 5.562 1.00 0.00 H new ATOM 0 HA ALA A 34 8.274 1.960 8.138 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.113 0.897 7.556 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.979 2.671 7.622 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.064 1.843 6.049 1.00 0.00 H new ATOM 545 N PHE A 35 9.851 0.837 6.128 1.00 0.00 N ATOM 546 CA PHE A 35 10.572 -0.246 5.470 1.00 0.00 C ATOM 547 C PHE A 35 12.079 -0.039 5.574 1.00 0.00 C ATOM 548 O PHE A 35 12.822 -0.348 4.642 1.00 0.00 O ATOM 549 CB PHE A 35 10.157 -0.344 3.998 1.00 0.00 C ATOM 550 CG PHE A 35 8.741 -0.802 3.801 1.00 0.00 C ATOM 551 CD1 PHE A 35 8.306 -2.001 4.343 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.844 -0.034 3.077 1.00 0.00 C ATOM 553 CE1 PHE A 35 7.003 -2.424 4.167 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.540 -0.451 2.896 1.00 0.00 C ATOM 555 CZ PHE A 35 6.118 -1.648 3.442 1.00 0.00 C ATOM 0 H PHE A 35 10.422 1.656 6.339 1.00 0.00 H new ATOM 0 HA PHE A 35 10.317 -1.178 5.974 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.283 0.631 3.528 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.828 -1.034 3.485 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.994 -2.612 4.909 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.169 0.903 2.649 1.00 0.00 H new ATOM 0 HE1 PHE A 35 6.676 -3.360 4.595 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.851 0.157 2.329 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.099 -1.977 3.303 1.00 0.00 H new ATOM 565 N SER A 36 12.525 0.487 6.711 1.00 0.00 N ATOM 566 CA SER A 36 13.946 0.736 6.930 1.00 0.00 C ATOM 567 C SER A 36 14.539 1.541 5.776 1.00 0.00 C ATOM 568 O SER A 36 13.929 2.561 5.393 1.00 0.00 O ATOM 569 CB SER A 36 14.699 -0.588 7.088 1.00 0.00 C ATOM 570 OG SER A 36 16.100 -0.382 7.076 1.00 0.00 O ATOM 571 OXT SER A 36 15.607 1.143 5.265 1.00 0.00 O ATOM 0 H SER A 36 11.925 0.748 7.493 1.00 0.00 H new ATOM 0 HA SER A 36 14.053 1.316 7.847 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.407 -1.067 8.022 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.421 -1.267 6.281 1.00 0.00 H new ATOM 0 HG SER A 36 16.377 -0.068 6.190 1.00 0.00 H new TER 577 SER A 36