USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 469 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 21 ASN : amide:sc= 0.585 K(o=-2.9,f=-6.1) USER MOD Set 1.2: A 52 ASN : amide:sc= -3.5! C(o=-2.9!,f=-11!) USER MOD Set 2.1: A 40 GLN : amide:sc= -0.263 K(o=-0.39,f=-2) USER MOD Set 2.2: A 43 ASN : amide:sc= -0.122 K(o=-0.39,f=-1.1) USER MOD Single : A 1 VAL N :NH3+ 139:sc= 0.0445 (180deg=-0.267) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.115) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.588 F(o=-2.4!,f=-0.59) USER MOD Single : A 7 LYS NZ :NH3+ -118:sc= -1.37 (180deg=-1.41) USER MOD Single : A 17 MET CE :methyl 168:sc= -9.82! (180deg=-10.5!) USER MOD Single : A 23 ASN : amide:sc= -1.57 K(o=-1.6,f=-9.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.492 F(o=-1.5,f=-0.49) USER MOD Single : A 32 ASN : amide:sc= 0.196 K(o=0.2,f=-1.3) USER MOD Single : A 33 SER OG : rot 66:sc= 0.916 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -1.31 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 179:sc= -0.717 (180deg=-0.756) USER MOD Single : A 55 GLN : amide:sc= -4.96! C(o=-5!,f=-8.1!) USER MOD Single : A 58 LYS NZ :NH3+ -166:sc=-0.00757 (180deg=-0.253) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.010 -10.258 18.816 1.00 0.00 N ATOM 2 CA VAL A 1 1.025 -10.870 17.911 1.00 0.00 C ATOM 3 C VAL A 1 0.876 -10.280 16.508 1.00 0.00 C ATOM 4 O VAL A 1 -0.220 -9.875 16.107 1.00 0.00 O ATOM 5 CB VAL A 1 0.831 -12.400 17.884 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.530 -12.758 17.263 1.00 0.00 C ATOM 7 CG2 VAL A 1 1.953 -13.056 17.064 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.389 -10.991 19.436 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.461 -9.522 19.396 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.751 -9.834 18.248 1.00 0.00 H new ATOM 0 HA VAL A 1 2.029 -10.653 18.275 1.00 0.00 H new ATOM 0 HB VAL A 1 0.863 -12.770 18.909 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.651 -13.841 17.251 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -1.329 -12.310 17.854 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -0.576 -12.377 16.243 1.00 0.00 H new ATOM 0 HG21 VAL A 1 1.809 -14.136 17.050 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.930 -12.673 16.044 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.917 -12.824 17.516 1.00 0.00 H new ATOM 19 N ASP A 2 1.984 -10.243 15.767 1.00 0.00 N ATOM 20 CA ASP A 2 1.973 -9.711 14.407 1.00 0.00 C ATOM 21 C ASP A 2 1.415 -10.761 13.446 1.00 0.00 C ATOM 22 O ASP A 2 2.036 -11.802 13.215 1.00 0.00 O ATOM 23 CB ASP A 2 3.397 -9.316 13.992 1.00 0.00 C ATOM 24 CG ASP A 2 3.373 -8.582 12.650 1.00 0.00 C ATOM 25 OD1 ASP A 2 3.366 -9.249 11.633 1.00 0.00 O ATOM 26 OD2 ASP A 2 3.368 -7.363 12.660 1.00 0.00 O ATOM 0 H ASP A 2 2.895 -10.574 16.085 1.00 0.00 H new ATOM 0 HA ASP A 2 1.337 -8.826 14.371 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.842 -8.678 14.756 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.022 -10.206 13.917 1.00 0.00 H new ATOM 31 N ASN A 3 0.233 -10.480 12.902 1.00 0.00 N ATOM 32 CA ASN A 3 -0.429 -11.397 11.972 1.00 0.00 C ATOM 33 C ASN A 3 0.242 -11.356 10.602 1.00 0.00 C ATOM 34 O ASN A 3 1.056 -10.470 10.329 1.00 0.00 O ATOM 35 CB ASN A 3 -1.904 -11.005 11.830 1.00 0.00 C ATOM 36 CG ASN A 3 -2.575 -10.964 13.203 1.00 0.00 C ATOM 37 OD1 ASN A 3 -2.391 -11.868 14.017 1.00 0.00 O ATOM 38 ND2 ASN A 3 -3.342 -9.955 13.511 1.00 0.00 N ATOM 0 H ASN A 3 -0.288 -9.623 13.089 1.00 0.00 H new ATOM 0 HA ASN A 3 -0.350 -12.410 12.368 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.984 -10.030 11.349 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.418 -11.720 11.188 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.789 -9.915 14.427 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.494 -9.206 12.836 1.00 0.00 H new ATOM 45 N LYS A 4 -0.116 -12.311 9.734 1.00 0.00 N ATOM 46 CA LYS A 4 0.453 -12.358 8.384 1.00 0.00 C ATOM 47 C LYS A 4 0.135 -11.067 7.673 1.00 0.00 C ATOM 48 O LYS A 4 0.946 -10.543 6.906 1.00 0.00 O ATOM 49 CB LYS A 4 -0.133 -13.510 7.569 1.00 0.00 C ATOM 50 CG LYS A 4 -0.063 -14.832 8.355 1.00 0.00 C ATOM 51 CD LYS A 4 1.403 -15.217 8.613 1.00 0.00 C ATOM 52 CE LYS A 4 1.469 -16.610 9.249 1.00 0.00 C ATOM 53 NZ LYS A 4 0.922 -16.552 10.634 1.00 0.00 N ATOM 0 H LYS A 4 -0.787 -13.051 9.939 1.00 0.00 H new ATOM 0 HA LYS A 4 1.529 -12.505 8.476 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.169 -13.289 7.313 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.412 -13.611 6.631 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.592 -14.729 9.302 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.562 -15.623 7.796 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.961 -15.208 7.677 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.871 -14.484 9.271 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.899 -17.321 8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.500 -16.964 9.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.120 -17.448 11.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.370 -15.769 11.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.106 -16.399 10.595 1.00 0.00 H new ATOM 67 N PHE A 5 -1.056 -10.556 7.957 1.00 0.00 N ATOM 68 CA PHE A 5 -1.501 -9.313 7.371 1.00 0.00 C ATOM 69 C PHE A 5 -0.535 -8.217 7.730 1.00 0.00 C ATOM 70 O PHE A 5 -0.005 -7.540 6.866 1.00 0.00 O ATOM 71 CB PHE A 5 -2.835 -8.900 7.974 1.00 0.00 C ATOM 72 CG PHE A 5 -3.998 -9.623 7.356 1.00 0.00 C ATOM 73 CD1 PHE A 5 -3.927 -10.996 7.077 1.00 0.00 C ATOM 74 CD2 PHE A 5 -5.170 -8.905 7.085 1.00 0.00 C ATOM 75 CE1 PHE A 5 -5.041 -11.641 6.521 1.00 0.00 C ATOM 76 CE2 PHE A 5 -6.272 -9.547 6.531 1.00 0.00 C ATOM 77 CZ PHE A 5 -6.213 -10.910 6.247 1.00 0.00 C ATOM 0 H PHE A 5 -1.727 -10.989 8.591 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.577 -9.457 6.293 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.820 -9.094 9.047 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.970 -7.826 7.846 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.024 -11.550 7.288 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.218 -7.849 7.307 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.000 -12.698 6.303 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.173 -8.990 6.321 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.069 -11.407 5.815 1.00 0.00 H new ATOM 87 N ASN A 6 -0.338 -8.057 9.037 1.00 0.00 N ATOM 88 CA ASN A 6 0.539 -7.028 9.557 1.00 0.00 C ATOM 89 C ASN A 6 1.929 -7.165 8.979 1.00 0.00 C ATOM 90 O ASN A 6 2.502 -6.187 8.527 1.00 0.00 O ATOM 91 CB ASN A 6 0.618 -7.139 11.075 1.00 0.00 C ATOM 92 CG ASN A 6 -0.769 -7.004 11.703 1.00 0.00 C ATOM 93 OD1 ASN A 6 -1.029 -7.628 12.818 1.00 0.00 O flip ATOM 94 ND2 ASN A 6 -1.637 -6.313 11.168 1.00 0.00 N flip ATOM 0 H ASN A 6 -0.780 -8.634 9.753 1.00 0.00 H new ATOM 0 HA ASN A 6 0.132 -6.057 9.274 1.00 0.00 H new ATOM 0 HB2 ASN A 6 1.055 -8.098 11.352 1.00 0.00 H new ATOM 0 HB3 ASN A 6 1.276 -6.364 11.467 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.434 -5.825 10.296 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.558 -6.229 11.597 1.00 0.00 H new ATOM 101 N LYS A 7 2.455 -8.388 8.980 1.00 0.00 N ATOM 102 CA LYS A 7 3.783 -8.636 8.448 1.00 0.00 C ATOM 103 C LYS A 7 3.849 -8.250 6.982 1.00 0.00 C ATOM 104 O LYS A 7 4.796 -7.589 6.555 1.00 0.00 O ATOM 105 CB LYS A 7 4.146 -10.112 8.620 1.00 0.00 C ATOM 106 CG LYS A 7 5.627 -10.355 8.269 1.00 0.00 C ATOM 107 CD LYS A 7 6.511 -10.149 9.514 1.00 0.00 C ATOM 108 CE LYS A 7 6.771 -8.652 9.747 1.00 0.00 C ATOM 109 NZ LYS A 7 5.956 -8.179 10.904 1.00 0.00 N ATOM 0 H LYS A 7 1.981 -9.215 9.342 1.00 0.00 H new ATOM 0 HA LYS A 7 4.499 -8.026 8.999 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.956 -10.421 9.648 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.511 -10.725 7.980 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.756 -11.367 7.886 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.937 -9.673 7.477 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.024 -10.580 10.389 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.458 -10.673 9.386 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.830 -8.482 9.941 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.516 -8.084 8.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.289 -7.449 10.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.427 -8.979 11.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.584 -7.779 11.630 1.00 0.00 H new ATOM 123 N GLU A 8 2.826 -8.637 6.220 1.00 0.00 N ATOM 124 CA GLU A 8 2.783 -8.295 4.808 1.00 0.00 C ATOM 125 C GLU A 8 2.527 -6.799 4.657 1.00 0.00 C ATOM 126 O GLU A 8 3.037 -6.148 3.745 1.00 0.00 O ATOM 127 CB GLU A 8 1.672 -9.106 4.135 1.00 0.00 C ATOM 128 CG GLU A 8 1.764 -8.953 2.613 1.00 0.00 C ATOM 129 CD GLU A 8 3.029 -9.614 2.050 1.00 0.00 C ATOM 130 OE1 GLU A 8 3.468 -10.613 2.603 1.00 0.00 O ATOM 131 OE2 GLU A 8 3.534 -9.116 1.057 1.00 0.00 O ATOM 0 H GLU A 8 2.030 -9.179 6.555 1.00 0.00 H new ATOM 0 HA GLU A 8 3.734 -8.533 4.331 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.760 -10.157 4.410 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.698 -8.765 4.485 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.884 -9.398 2.149 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.760 -7.894 2.353 1.00 0.00 H new ATOM 138 N ARG A 9 1.729 -6.282 5.582 1.00 0.00 N ATOM 139 CA ARG A 9 1.362 -4.884 5.623 1.00 0.00 C ATOM 140 C ARG A 9 2.531 -3.999 5.998 1.00 0.00 C ATOM 141 O ARG A 9 2.601 -2.888 5.534 1.00 0.00 O ATOM 142 CB ARG A 9 0.204 -4.660 6.601 1.00 0.00 C ATOM 143 CG ARG A 9 -1.110 -5.072 5.927 1.00 0.00 C ATOM 144 CD ARG A 9 -2.211 -5.271 6.967 1.00 0.00 C ATOM 145 NE ARG A 9 -2.571 -3.990 7.572 1.00 0.00 N ATOM 146 CZ ARG A 9 -3.805 -3.512 7.499 1.00 0.00 C ATOM 147 NH1 ARG A 9 -4.180 -2.837 6.450 1.00 0.00 N ATOM 148 NH2 ARG A 9 -4.642 -3.714 8.476 1.00 0.00 N ATOM 0 H ARG A 9 1.316 -6.835 6.333 1.00 0.00 H new ATOM 0 HA ARG A 9 1.045 -4.607 4.617 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.360 -5.244 7.508 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.161 -3.612 6.899 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.413 -4.308 5.211 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.963 -5.994 5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.087 -5.719 6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.872 -5.963 7.738 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.856 -3.452 8.062 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.524 -2.677 5.685 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.130 -2.469 6.393 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.348 -4.241 9.299 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.591 -3.346 8.419 1.00 0.00 H new ATOM 162 N VAL A 10 3.437 -4.486 6.847 1.00 0.00 N ATOM 163 CA VAL A 10 4.587 -3.673 7.260 1.00 0.00 C ATOM 164 C VAL A 10 5.396 -3.353 6.035 1.00 0.00 C ATOM 165 O VAL A 10 5.800 -2.218 5.780 1.00 0.00 O ATOM 166 CB VAL A 10 5.539 -4.410 8.219 1.00 0.00 C ATOM 167 CG1 VAL A 10 6.609 -3.417 8.716 1.00 0.00 C ATOM 168 CG2 VAL A 10 4.792 -5.019 9.411 1.00 0.00 C ATOM 0 H VAL A 10 3.402 -5.420 7.256 1.00 0.00 H new ATOM 0 HA VAL A 10 4.187 -2.795 7.767 1.00 0.00 H new ATOM 0 HB VAL A 10 6.006 -5.233 7.678 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.290 -3.927 9.397 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.169 -3.029 7.865 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.125 -2.592 9.238 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.501 -5.530 10.062 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.291 -4.228 9.969 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.052 -5.733 9.050 1.00 0.00 H new ATOM 178 N ILE A 11 5.629 -4.412 5.301 1.00 0.00 N ATOM 179 CA ILE A 11 6.387 -4.356 4.092 1.00 0.00 C ATOM 180 C ILE A 11 5.682 -3.461 3.091 1.00 0.00 C ATOM 181 O ILE A 11 6.286 -2.592 2.477 1.00 0.00 O ATOM 182 CB ILE A 11 6.475 -5.779 3.540 1.00 0.00 C ATOM 183 CG1 ILE A 11 7.138 -6.703 4.582 1.00 0.00 C ATOM 184 CG2 ILE A 11 7.278 -5.792 2.241 1.00 0.00 C ATOM 185 CD1 ILE A 11 6.909 -8.166 4.185 1.00 0.00 C ATOM 0 H ILE A 11 5.290 -5.345 5.535 1.00 0.00 H new ATOM 0 HA ILE A 11 7.383 -3.953 4.277 1.00 0.00 H new ATOM 0 HB ILE A 11 5.468 -6.141 3.331 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.206 -6.494 4.642 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.720 -6.513 5.571 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.334 -6.811 1.858 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.789 -5.154 1.505 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.285 -5.421 2.432 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.377 -8.820 4.921 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.839 -8.370 4.147 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.348 -8.350 3.204 1.00 0.00 H new ATOM 197 N ALA A 12 4.395 -3.722 2.938 1.00 0.00 N ATOM 198 CA ALA A 12 3.558 -3.004 1.997 1.00 0.00 C ATOM 199 C ALA A 12 3.260 -1.569 2.407 1.00 0.00 C ATOM 200 O ALA A 12 3.396 -0.659 1.595 1.00 0.00 O ATOM 201 CB ALA A 12 2.267 -3.769 1.875 1.00 0.00 C ATOM 0 H ALA A 12 3.901 -4.441 3.466 1.00 0.00 H new ATOM 0 HA ALA A 12 4.095 -2.936 1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.607 -3.259 1.173 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.474 -4.776 1.513 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.784 -3.826 2.851 1.00 0.00 H new ATOM 207 N ILE A 13 2.864 -1.358 3.659 1.00 0.00 N ATOM 208 CA ILE A 13 2.581 -0.020 4.131 1.00 0.00 C ATOM 209 C ILE A 13 3.855 0.786 4.019 1.00 0.00 C ATOM 210 O ILE A 13 3.846 1.944 3.641 1.00 0.00 O ATOM 211 CB ILE A 13 2.100 -0.046 5.595 1.00 0.00 C ATOM 212 CG1 ILE A 13 1.541 1.343 5.957 1.00 0.00 C ATOM 213 CG2 ILE A 13 3.266 -0.423 6.538 1.00 0.00 C ATOM 214 CD1 ILE A 13 1.931 1.737 7.381 1.00 0.00 C ATOM 0 H ILE A 13 2.735 -2.093 4.354 1.00 0.00 H new ATOM 0 HA ILE A 13 1.788 0.426 3.531 1.00 0.00 H new ATOM 0 HB ILE A 13 1.318 -0.796 5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.919 2.085 5.254 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.455 1.338 5.862 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.911 -0.437 7.568 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.645 -1.410 6.271 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.065 0.312 6.440 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.524 2.722 7.611 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.531 1.006 8.083 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.017 1.765 7.466 1.00 0.00 H new ATOM 226 N GLY A 14 4.953 0.116 4.328 1.00 0.00 N ATOM 227 CA GLY A 14 6.254 0.713 4.258 1.00 0.00 C ATOM 228 C GLY A 14 6.575 1.044 2.806 1.00 0.00 C ATOM 229 O GLY A 14 7.187 2.077 2.519 1.00 0.00 O ATOM 0 H GLY A 14 4.955 -0.857 4.633 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.285 1.618 4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.002 0.031 4.662 1.00 0.00 H new ATOM 233 N GLU A 15 6.136 0.167 1.883 1.00 0.00 N ATOM 234 CA GLU A 15 6.370 0.400 0.465 1.00 0.00 C ATOM 235 C GLU A 15 5.493 1.537 -0.043 1.00 0.00 C ATOM 236 O GLU A 15 5.944 2.415 -0.776 1.00 0.00 O ATOM 237 CB GLU A 15 5.984 -0.847 -0.343 1.00 0.00 C ATOM 238 CG GLU A 15 6.970 -1.996 -0.117 1.00 0.00 C ATOM 239 CD GLU A 15 7.900 -2.134 -1.324 1.00 0.00 C ATOM 240 OE1 GLU A 15 7.447 -2.620 -2.350 1.00 0.00 O ATOM 241 OE2 GLU A 15 9.051 -1.742 -1.209 1.00 0.00 O ATOM 0 H GLU A 15 5.628 -0.691 2.098 1.00 0.00 H new ATOM 0 HA GLU A 15 7.426 0.641 0.343 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.981 -1.167 -0.061 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.952 -0.598 -1.404 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.555 -1.812 0.784 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.426 -2.927 0.041 1.00 0.00 H new ATOM 248 N ILE A 16 4.221 1.469 0.333 1.00 0.00 N ATOM 249 CA ILE A 16 3.233 2.445 -0.089 1.00 0.00 C ATOM 250 C ILE A 16 3.420 3.816 0.563 1.00 0.00 C ATOM 251 O ILE A 16 3.272 4.849 -0.090 1.00 0.00 O ATOM 252 CB ILE A 16 1.839 1.850 0.129 1.00 0.00 C ATOM 253 CG1 ILE A 16 1.637 0.828 -0.996 1.00 0.00 C ATOM 254 CG2 ILE A 16 0.716 2.910 0.082 1.00 0.00 C ATOM 255 CD1 ILE A 16 0.487 -0.104 -0.679 1.00 0.00 C ATOM 0 H ILE A 16 3.850 0.736 0.938 1.00 0.00 H new ATOM 0 HA ILE A 16 3.366 2.649 -1.152 1.00 0.00 H new ATOM 0 HB ILE A 16 1.782 1.403 1.122 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.441 1.348 -1.934 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.551 0.250 -1.136 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.248 2.427 0.243 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.884 3.653 0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.718 3.399 -0.892 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.364 -0.819 -1.492 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.697 -0.639 0.247 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.429 0.475 -0.563 1.00 0.00 H new ATOM 267 N MET A 17 3.738 3.819 1.846 1.00 0.00 N ATOM 268 CA MET A 17 3.943 5.066 2.578 1.00 0.00 C ATOM 269 C MET A 17 5.144 5.837 2.006 1.00 0.00 C ATOM 270 O MET A 17 5.250 7.051 2.184 1.00 0.00 O ATOM 271 CB MET A 17 4.130 4.767 4.075 1.00 0.00 C ATOM 272 CG MET A 17 2.781 4.344 4.690 1.00 0.00 C ATOM 273 SD MET A 17 1.641 5.746 4.782 1.00 0.00 S ATOM 274 CE MET A 17 0.102 4.777 4.764 1.00 0.00 C ATOM 0 H MET A 17 3.861 2.975 2.406 1.00 0.00 H new ATOM 0 HA MET A 17 3.062 5.698 2.462 1.00 0.00 H new ATOM 0 HB2 MET A 17 4.867 3.975 4.209 1.00 0.00 H new ATOM 0 HB3 MET A 17 4.514 5.649 4.587 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.337 3.549 4.090 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.944 3.937 5.688 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.737 5.422 5.026 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.056 4.363 3.768 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.175 3.964 5.487 1.00 0.00 H new ATOM 284 N ARG A 18 6.030 5.118 1.301 1.00 0.00 N ATOM 285 CA ARG A 18 7.209 5.716 0.681 1.00 0.00 C ATOM 286 C ARG A 18 6.808 6.580 -0.516 1.00 0.00 C ATOM 287 O ARG A 18 7.446 7.592 -0.813 1.00 0.00 O ATOM 288 CB ARG A 18 8.128 4.581 0.217 1.00 0.00 C ATOM 289 CG ARG A 18 9.383 5.129 -0.469 1.00 0.00 C ATOM 290 CD ARG A 18 10.147 3.967 -1.105 1.00 0.00 C ATOM 291 NE ARG A 18 10.547 2.996 -0.085 1.00 0.00 N ATOM 292 CZ ARG A 18 10.514 1.687 -0.323 1.00 0.00 C ATOM 293 NH1 ARG A 18 9.430 1.134 -0.787 1.00 0.00 N ATOM 294 NH2 ARG A 18 11.567 0.956 -0.092 1.00 0.00 N ATOM 0 H ARG A 18 5.946 4.113 1.148 1.00 0.00 H new ATOM 0 HA ARG A 18 7.721 6.354 1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.416 3.970 1.072 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.588 3.931 -0.472 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.108 5.860 -1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.014 5.644 0.255 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.522 3.480 -1.854 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.029 4.344 -1.622 1.00 0.00 H new ATOM 0 HE ARG A 18 10.858 3.330 0.827 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.604 1.704 -0.969 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.407 0.131 -0.969 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.417 1.387 0.271 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.541 -0.047 -0.274 1.00 0.00 H new ATOM 308 N LEU A 19 5.763 6.130 -1.207 1.00 0.00 N ATOM 309 CA LEU A 19 5.251 6.790 -2.408 1.00 0.00 C ATOM 310 C LEU A 19 5.068 8.303 -2.225 1.00 0.00 C ATOM 311 O LEU A 19 4.157 8.746 -1.522 1.00 0.00 O ATOM 312 CB LEU A 19 3.924 6.137 -2.788 1.00 0.00 C ATOM 313 CG LEU A 19 4.121 4.612 -2.853 1.00 0.00 C ATOM 314 CD1 LEU A 19 2.798 3.921 -3.147 1.00 0.00 C ATOM 315 CD2 LEU A 19 5.147 4.276 -3.937 1.00 0.00 C ATOM 0 H LEU A 19 5.243 5.291 -0.948 1.00 0.00 H new ATOM 0 HA LEU A 19 5.986 6.667 -3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.157 6.387 -2.055 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.580 6.514 -3.751 1.00 0.00 H new ATOM 0 HG LEU A 19 4.487 4.257 -1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.952 2.843 -3.190 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.083 4.154 -2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.410 4.270 -4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.287 3.196 -3.983 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.789 4.637 -4.901 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.097 4.755 -3.700 1.00 0.00 H new ATOM 327 N PRO A 20 5.925 9.098 -2.846 1.00 0.00 N ATOM 328 CA PRO A 20 5.871 10.588 -2.758 1.00 0.00 C ATOM 329 C PRO A 20 4.797 11.206 -3.658 1.00 0.00 C ATOM 330 O PRO A 20 4.500 12.396 -3.536 1.00 0.00 O ATOM 331 CB PRO A 20 7.262 11.050 -3.237 1.00 0.00 C ATOM 332 CG PRO A 20 8.035 9.819 -3.603 1.00 0.00 C ATOM 333 CD PRO A 20 7.044 8.668 -3.699 1.00 0.00 C ATOM 0 HA PRO A 20 5.620 10.900 -1.744 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.172 11.717 -4.094 1.00 0.00 H new ATOM 0 HB3 PRO A 20 7.774 11.607 -2.452 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.553 9.959 -4.552 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.797 9.607 -2.853 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.723 8.501 -4.727 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.480 7.734 -3.346 1.00 0.00 H new ATOM 341 N ASN A 21 4.251 10.412 -4.588 1.00 0.00 N ATOM 342 CA ASN A 21 3.251 10.931 -5.532 1.00 0.00 C ATOM 343 C ASN A 21 1.832 10.482 -5.195 1.00 0.00 C ATOM 344 O ASN A 21 0.995 10.294 -6.083 1.00 0.00 O ATOM 345 CB ASN A 21 3.623 10.501 -6.947 1.00 0.00 C ATOM 346 CG ASN A 21 4.718 11.409 -7.504 1.00 0.00 C ATOM 347 OD1 ASN A 21 4.630 12.633 -7.397 1.00 0.00 O ATOM 348 ND2 ASN A 21 5.748 10.882 -8.098 1.00 0.00 N ATOM 0 H ASN A 21 4.479 9.425 -4.707 1.00 0.00 H new ATOM 0 HA ASN A 21 3.258 12.018 -5.456 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.966 9.466 -6.942 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.744 10.542 -7.590 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.482 11.482 -8.475 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.822 9.869 -8.187 1.00 0.00 H new ATOM 355 N LEU A 22 1.562 10.337 -3.911 1.00 0.00 N ATOM 356 CA LEU A 22 0.239 9.943 -3.451 1.00 0.00 C ATOM 357 C LEU A 22 -0.208 10.825 -2.312 1.00 0.00 C ATOM 358 O LEU A 22 0.595 11.208 -1.457 1.00 0.00 O ATOM 359 CB LEU A 22 0.244 8.493 -2.977 1.00 0.00 C ATOM 360 CG LEU A 22 0.413 7.570 -4.177 1.00 0.00 C ATOM 361 CD1 LEU A 22 0.842 6.187 -3.702 1.00 0.00 C ATOM 362 CD2 LEU A 22 -0.918 7.457 -4.917 1.00 0.00 C ATOM 0 H LEU A 22 2.241 10.486 -3.165 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.450 10.049 -4.289 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.054 8.334 -2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.687 8.265 -2.457 1.00 0.00 H new ATOM 0 HG LEU A 22 1.173 7.977 -4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.962 5.528 -4.562 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.789 6.263 -3.168 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.082 5.779 -3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.801 6.797 -5.777 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.674 7.049 -4.246 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.230 8.444 -5.257 1.00 0.00 H new ATOM 374 N ASN A 23 -1.505 11.084 -2.268 1.00 0.00 N ATOM 375 CA ASN A 23 -2.065 11.859 -1.181 1.00 0.00 C ATOM 376 C ASN A 23 -2.278 10.889 -0.044 1.00 0.00 C ATOM 377 O ASN A 23 -2.346 9.679 -0.277 1.00 0.00 O ATOM 378 CB ASN A 23 -3.381 12.527 -1.601 1.00 0.00 C ATOM 379 CG ASN A 23 -4.190 11.593 -2.495 1.00 0.00 C ATOM 380 OD1 ASN A 23 -4.981 10.797 -2.002 1.00 0.00 O ATOM 381 ND2 ASN A 23 -4.024 11.639 -3.789 1.00 0.00 N ATOM 0 H ASN A 23 -2.180 10.772 -2.966 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.398 12.669 -0.885 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.962 12.788 -0.717 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.172 13.456 -2.130 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.554 11.011 -4.394 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.365 12.303 -4.195 1.00 0.00 H new ATOM 388 N SER A 24 -2.349 11.387 1.175 1.00 0.00 N ATOM 389 CA SER A 24 -2.510 10.497 2.311 1.00 0.00 C ATOM 390 C SER A 24 -3.659 9.534 2.092 1.00 0.00 C ATOM 391 O SER A 24 -3.582 8.396 2.494 1.00 0.00 O ATOM 392 CB SER A 24 -2.756 11.274 3.587 1.00 0.00 C ATOM 393 OG SER A 24 -3.903 12.099 3.435 1.00 0.00 O ATOM 0 H SER A 24 -2.299 12.380 1.403 1.00 0.00 H new ATOM 0 HA SER A 24 -1.581 9.935 2.407 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.899 10.586 4.420 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.886 11.886 3.825 1.00 0.00 H new ATOM 0 HG SER A 24 -4.059 12.598 4.264 1.00 0.00 H new ATOM 399 N LEU A 25 -4.713 9.994 1.445 1.00 0.00 N ATOM 400 CA LEU A 25 -5.859 9.140 1.197 1.00 0.00 C ATOM 401 C LEU A 25 -5.476 7.975 0.334 1.00 0.00 C ATOM 402 O LEU A 25 -5.798 6.857 0.668 1.00 0.00 O ATOM 403 CB LEU A 25 -6.952 9.910 0.489 1.00 0.00 C ATOM 404 CG LEU A 25 -7.304 11.194 1.248 1.00 0.00 C ATOM 405 CD1 LEU A 25 -6.330 12.329 0.897 1.00 0.00 C ATOM 406 CD2 LEU A 25 -8.703 11.610 0.825 1.00 0.00 C ATOM 0 H LEU A 25 -4.800 10.944 1.085 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.217 8.785 2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.629 10.159 -0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.840 9.284 0.396 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.243 11.007 2.320 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.604 13.228 1.450 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.315 12.033 1.164 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.379 12.532 -0.173 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.985 12.523 1.349 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.720 11.788 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.409 10.817 1.073 1.00 0.00 H new ATOM 418 N GLN A 26 -4.771 8.241 -0.761 1.00 0.00 N ATOM 419 CA GLN A 26 -4.335 7.174 -1.637 1.00 0.00 C ATOM 420 C GLN A 26 -3.364 6.298 -0.903 1.00 0.00 C ATOM 421 O GLN A 26 -3.462 5.080 -0.922 1.00 0.00 O ATOM 422 CB GLN A 26 -3.653 7.740 -2.855 1.00 0.00 C ATOM 423 CG GLN A 26 -4.707 8.288 -3.810 1.00 0.00 C ATOM 424 CD GLN A 26 -5.425 7.140 -4.519 1.00 0.00 C ATOM 425 OE1 GLN A 26 -4.736 6.294 -5.232 1.00 0.00 O flip ATOM 426 NE2 GLN A 26 -6.643 7.010 -4.414 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.495 9.178 -1.056 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.206 6.598 -1.949 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.962 8.531 -2.565 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.064 6.967 -3.349 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.428 8.893 -3.260 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.238 8.942 -4.545 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.180 7.673 -3.856 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.116 6.239 -4.885 1.00 0.00 H new ATOM 435 N VAL A 27 -2.454 6.958 -0.213 1.00 0.00 N ATOM 436 CA VAL A 27 -1.455 6.288 0.577 1.00 0.00 C ATOM 437 C VAL A 27 -2.163 5.385 1.574 1.00 0.00 C ATOM 438 O VAL A 27 -1.803 4.225 1.763 1.00 0.00 O ATOM 439 CB VAL A 27 -0.646 7.382 1.304 1.00 0.00 C ATOM 440 CG1 VAL A 27 0.128 6.830 2.491 1.00 0.00 C ATOM 441 CG2 VAL A 27 0.341 8.035 0.329 1.00 0.00 C ATOM 0 H VAL A 27 -2.392 7.976 -0.188 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.787 5.678 -0.031 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.360 8.117 1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.682 7.637 2.971 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.567 6.391 3.207 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.825 6.066 2.147 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.909 8.807 0.849 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.025 7.279 -0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.208 8.484 -0.498 1.00 0.00 H new ATOM 451 N VAL A 28 -3.200 5.945 2.169 1.00 0.00 N ATOM 452 CA VAL A 28 -4.029 5.227 3.125 1.00 0.00 C ATOM 453 C VAL A 28 -4.915 4.210 2.435 1.00 0.00 C ATOM 454 O VAL A 28 -5.200 3.140 2.970 1.00 0.00 O ATOM 455 CB VAL A 28 -4.817 6.185 3.994 1.00 0.00 C ATOM 456 CG1 VAL A 28 -5.606 5.371 5.022 1.00 0.00 C ATOM 457 CG2 VAL A 28 -3.807 7.073 4.725 1.00 0.00 C ATOM 0 H VAL A 28 -3.493 6.908 2.005 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.370 4.667 3.788 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.503 6.788 3.400 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.180 6.046 5.657 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.285 4.693 4.505 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.915 4.794 5.637 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.338 7.779 5.363 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.153 6.452 5.337 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.210 7.621 3.996 1.00 0.00 H new ATOM 467 N ALA A 29 -5.352 4.578 1.242 1.00 0.00 N ATOM 468 CA ALA A 29 -6.213 3.745 0.435 1.00 0.00 C ATOM 469 C ALA A 29 -5.556 2.415 0.278 1.00 0.00 C ATOM 470 O ALA A 29 -6.196 1.362 0.301 1.00 0.00 O ATOM 471 CB ALA A 29 -6.338 4.368 -0.944 1.00 0.00 C ATOM 0 H ALA A 29 -5.115 5.470 0.808 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.193 3.647 0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.986 3.750 -1.565 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.766 5.366 -0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.352 4.436 -1.403 1.00 0.00 H new ATOM 477 N PHE A 30 -4.250 2.490 0.147 1.00 0.00 N ATOM 478 CA PHE A 30 -3.459 1.338 0.021 1.00 0.00 C ATOM 479 C PHE A 30 -3.390 0.623 1.326 1.00 0.00 C ATOM 480 O PHE A 30 -3.471 -0.596 1.337 1.00 0.00 O ATOM 481 CB PHE A 30 -2.093 1.734 -0.429 1.00 0.00 C ATOM 482 CG PHE A 30 -2.147 1.928 -1.904 1.00 0.00 C ATOM 483 CD1 PHE A 30 -2.356 0.831 -2.740 1.00 0.00 C ATOM 484 CD2 PHE A 30 -2.034 3.201 -2.429 1.00 0.00 C ATOM 485 CE1 PHE A 30 -2.460 1.022 -4.109 1.00 0.00 C ATOM 486 CE2 PHE A 30 -2.134 3.401 -3.787 1.00 0.00 C ATOM 487 CZ PHE A 30 -2.357 2.311 -4.642 1.00 0.00 C ATOM 0 H PHE A 30 -3.728 3.366 0.128 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.900 0.666 -0.715 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.777 2.652 0.067 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.366 0.965 -0.170 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.436 -0.162 -2.323 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.867 4.042 -1.772 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.620 0.177 -4.763 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.041 4.397 -4.195 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.449 2.467 -5.707 1.00 0.00 H new ATOM 497 N ILE A 31 -3.288 1.377 2.439 1.00 0.00 N ATOM 498 CA ILE A 31 -3.255 0.707 3.733 1.00 0.00 C ATOM 499 C ILE A 31 -4.516 -0.136 3.820 1.00 0.00 C ATOM 500 O ILE A 31 -4.515 -1.261 4.318 1.00 0.00 O ATOM 501 CB ILE A 31 -3.297 1.679 4.920 1.00 0.00 C ATOM 502 CG1 ILE A 31 -2.139 2.668 4.875 1.00 0.00 C ATOM 503 CG2 ILE A 31 -3.204 0.883 6.232 1.00 0.00 C ATOM 504 CD1 ILE A 31 -2.349 3.706 5.986 1.00 0.00 C ATOM 0 H ILE A 31 -3.230 2.395 2.463 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.327 0.139 3.793 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.234 2.233 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.191 2.149 5.014 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.095 3.157 3.902 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.234 1.570 7.077 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.043 0.191 6.298 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.269 0.323 6.252 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.530 4.425 5.972 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.292 4.227 5.823 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.374 3.204 6.953 1.00 0.00 H new ATOM 516 N ASN A 32 -5.593 0.460 3.309 1.00 0.00 N ATOM 517 CA ASN A 32 -6.894 -0.180 3.298 1.00 0.00 C ATOM 518 C ASN A 32 -6.938 -1.379 2.359 1.00 0.00 C ATOM 519 O ASN A 32 -7.563 -2.389 2.676 1.00 0.00 O ATOM 520 CB ASN A 32 -7.941 0.857 2.892 1.00 0.00 C ATOM 521 CG ASN A 32 -8.392 1.649 4.115 1.00 0.00 C ATOM 522 OD1 ASN A 32 -9.528 1.511 4.565 1.00 0.00 O ATOM 523 ND2 ASN A 32 -7.559 2.475 4.686 1.00 0.00 N ATOM 0 H ASN A 32 -5.582 1.392 2.896 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.104 -0.561 4.298 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.525 1.532 2.144 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -8.797 0.362 2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.850 3.007 5.506 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.617 2.589 4.312 1.00 0.00 H new ATOM 530 N SER A 33 -6.284 -1.275 1.207 1.00 0.00 N ATOM 531 CA SER A 33 -6.278 -2.371 0.258 1.00 0.00 C ATOM 532 C SER A 33 -5.567 -3.592 0.842 1.00 0.00 C ATOM 533 O SER A 33 -5.940 -4.730 0.555 1.00 0.00 O ATOM 534 CB SER A 33 -5.594 -1.933 -1.027 1.00 0.00 C ATOM 535 OG SER A 33 -6.197 -0.737 -1.502 1.00 0.00 O ATOM 0 H SER A 33 -5.758 -0.451 0.914 1.00 0.00 H new ATOM 0 HA SER A 33 -7.309 -2.649 0.041 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.531 -1.771 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.675 -2.717 -1.780 1.00 0.00 H new ATOM 0 HG SER A 33 -6.016 -0.007 -0.873 1.00 0.00 H new ATOM 541 N LEU A 34 -4.527 -3.343 1.647 1.00 0.00 N ATOM 542 CA LEU A 34 -3.752 -4.449 2.252 1.00 0.00 C ATOM 543 C LEU A 34 -4.655 -5.356 3.089 1.00 0.00 C ATOM 544 O LEU A 34 -4.601 -6.575 2.973 1.00 0.00 O ATOM 545 CB LEU A 34 -2.636 -3.947 3.192 1.00 0.00 C ATOM 546 CG LEU A 34 -1.936 -2.688 2.665 1.00 0.00 C ATOM 547 CD1 LEU A 34 -0.677 -2.403 3.484 1.00 0.00 C ATOM 548 CD2 LEU A 34 -1.535 -2.854 1.205 1.00 0.00 C ATOM 0 H LEU A 34 -4.202 -2.408 1.895 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.313 -4.988 1.412 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.061 -3.737 4.173 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.898 -4.738 3.327 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.639 -1.859 2.753 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.189 -1.507 3.101 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.949 -2.249 4.528 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.006 -3.249 3.408 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.041 -1.946 0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.852 -3.698 1.109 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.424 -3.036 0.602 1.00 0.00 H new ATOM 560 N ARG A 35 -5.485 -4.749 3.931 1.00 0.00 N ATOM 561 CA ARG A 35 -6.406 -5.514 4.778 1.00 0.00 C ATOM 562 C ARG A 35 -7.535 -6.094 3.949 1.00 0.00 C ATOM 563 O ARG A 35 -7.991 -7.212 4.198 1.00 0.00 O ATOM 564 CB ARG A 35 -6.950 -4.650 5.916 1.00 0.00 C ATOM 565 CG ARG A 35 -7.586 -3.364 5.373 1.00 0.00 C ATOM 566 CD ARG A 35 -8.019 -2.466 6.536 1.00 0.00 C ATOM 567 NE ARG A 35 -8.732 -1.291 6.035 1.00 0.00 N ATOM 568 CZ ARG A 35 -9.888 -1.404 5.391 1.00 0.00 C ATOM 569 NH1 ARG A 35 -10.996 -1.555 6.057 1.00 0.00 N ATOM 570 NH2 ARG A 35 -9.912 -1.365 4.091 1.00 0.00 N ATOM 0 H ARG A 35 -5.542 -3.737 4.048 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.852 -6.340 5.224 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.690 -5.214 6.484 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.143 -4.399 6.604 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.874 -2.835 4.739 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.447 -3.608 4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.661 -3.026 7.217 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.145 -2.153 7.107 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.332 -0.364 6.184 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.978 -1.587 7.076 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.882 -1.641 5.560 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.044 -1.248 3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.799 -1.452 3.594 1.00 0.00 H new ATOM 584 N ASP A 36 -7.946 -5.339 2.935 1.00 0.00 N ATOM 585 CA ASP A 36 -8.984 -5.785 2.029 1.00 0.00 C ATOM 586 C ASP A 36 -8.462 -6.988 1.262 1.00 0.00 C ATOM 587 O ASP A 36 -9.234 -7.780 0.717 1.00 0.00 O ATOM 588 CB ASP A 36 -9.359 -4.650 1.059 1.00 0.00 C ATOM 589 CG ASP A 36 -10.056 -3.495 1.794 1.00 0.00 C ATOM 590 OD1 ASP A 36 -10.649 -3.733 2.838 1.00 0.00 O ATOM 591 OD2 ASP A 36 -9.984 -2.381 1.299 1.00 0.00 O ATOM 0 H ASP A 36 -7.571 -4.414 2.725 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.878 -6.063 2.587 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.461 -4.280 0.564 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.016 -5.037 0.280 1.00 0.00 H new ATOM 596 N ASP A 37 -7.128 -7.105 1.238 1.00 0.00 N ATOM 597 CA ASP A 37 -6.464 -8.202 0.543 1.00 0.00 C ATOM 598 C ASP A 37 -4.953 -8.193 0.832 1.00 0.00 C ATOM 599 O ASP A 37 -4.194 -7.474 0.173 1.00 0.00 O ATOM 600 CB ASP A 37 -6.704 -8.065 -0.967 1.00 0.00 C ATOM 601 CG ASP A 37 -6.389 -9.383 -1.685 1.00 0.00 C ATOM 602 OD1 ASP A 37 -5.375 -9.990 -1.371 1.00 0.00 O ATOM 603 OD2 ASP A 37 -7.168 -9.765 -2.542 1.00 0.00 O ATOM 0 H ASP A 37 -6.492 -6.450 1.694 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.877 -9.146 0.899 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.740 -7.783 -1.152 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.080 -7.267 -1.369 1.00 0.00 H new ATOM 608 N PRO A 38 -4.498 -8.972 1.797 1.00 0.00 N ATOM 609 CA PRO A 38 -3.051 -9.039 2.151 1.00 0.00 C ATOM 610 C PRO A 38 -2.226 -9.694 1.049 1.00 0.00 C ATOM 611 O PRO A 38 -1.067 -9.341 0.837 1.00 0.00 O ATOM 612 CB PRO A 38 -2.985 -9.858 3.443 1.00 0.00 C ATOM 613 CG PRO A 38 -4.387 -10.217 3.807 1.00 0.00 C ATOM 614 CD PRO A 38 -5.303 -9.866 2.635 1.00 0.00 C ATOM 0 HA PRO A 38 -2.632 -8.041 2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.382 -10.755 3.300 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.515 -9.282 4.241 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -4.457 -11.280 4.036 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.695 -9.677 4.702 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -5.606 -10.758 2.087 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -6.215 -9.376 2.976 1.00 0.00 H new ATOM 622 N SER A 39 -2.843 -10.638 0.337 1.00 0.00 N ATOM 623 CA SER A 39 -2.171 -11.325 -0.758 1.00 0.00 C ATOM 624 C SER A 39 -1.822 -10.316 -1.839 1.00 0.00 C ATOM 625 O SER A 39 -0.820 -10.460 -2.543 1.00 0.00 O ATOM 626 CB SER A 39 -3.074 -12.418 -1.337 1.00 0.00 C ATOM 627 OG SER A 39 -2.322 -13.222 -2.238 1.00 0.00 O ATOM 0 H SER A 39 -3.803 -10.941 0.501 1.00 0.00 H new ATOM 0 HA SER A 39 -1.261 -11.793 -0.383 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.479 -13.034 -0.534 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.922 -11.969 -1.854 1.00 0.00 H new ATOM 0 HG SER A 39 -2.897 -13.923 -2.609 1.00 0.00 H new ATOM 633 N GLN A 40 -2.665 -9.289 -1.948 1.00 0.00 N ATOM 634 CA GLN A 40 -2.461 -8.240 -2.929 1.00 0.00 C ATOM 635 C GLN A 40 -1.617 -7.107 -2.360 1.00 0.00 C ATOM 636 O GLN A 40 -1.335 -6.146 -3.060 1.00 0.00 O ATOM 637 CB GLN A 40 -3.811 -7.695 -3.412 1.00 0.00 C ATOM 638 CG GLN A 40 -4.541 -8.767 -4.232 1.00 0.00 C ATOM 639 CD GLN A 40 -3.853 -8.962 -5.581 1.00 0.00 C ATOM 640 OE1 GLN A 40 -3.877 -8.069 -6.428 1.00 0.00 O ATOM 641 NE2 GLN A 40 -3.230 -10.081 -5.830 1.00 0.00 N ATOM 0 H GLN A 40 -3.494 -9.167 -1.366 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.925 -8.672 -3.774 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.421 -7.399 -2.558 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.657 -6.802 -4.018 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.554 -9.709 -3.683 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.579 -8.473 -4.385 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.210 -10.821 -5.128 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.763 -10.216 -6.727 1.00 0.00 H new ATOM 650 N SER A 41 -1.178 -7.229 -1.102 1.00 0.00 N ATOM 651 CA SER A 41 -0.336 -6.195 -0.495 1.00 0.00 C ATOM 652 C SER A 41 0.852 -5.952 -1.410 1.00 0.00 C ATOM 653 O SER A 41 1.330 -4.838 -1.537 1.00 0.00 O ATOM 654 CB SER A 41 0.129 -6.624 0.903 1.00 0.00 C ATOM 655 OG SER A 41 -0.994 -6.692 1.766 1.00 0.00 O ATOM 0 H SER A 41 -1.388 -8.020 -0.494 1.00 0.00 H new ATOM 0 HA SER A 41 -0.906 -5.273 -0.377 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.624 -7.594 0.853 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.859 -5.913 1.291 1.00 0.00 H new ATOM 0 HG SER A 41 -0.703 -6.967 2.660 1.00 0.00 H new ATOM 661 N ALA A 42 1.273 -7.034 -2.061 1.00 0.00 N ATOM 662 CA ALA A 42 2.373 -7.030 -3.016 1.00 0.00 C ATOM 663 C ALA A 42 1.993 -6.295 -4.301 1.00 0.00 C ATOM 664 O ALA A 42 2.793 -5.587 -4.907 1.00 0.00 O ATOM 665 CB ALA A 42 2.678 -8.471 -3.394 1.00 0.00 C ATOM 0 H ALA A 42 0.850 -7.954 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 42 3.226 -6.531 -2.555 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.500 -8.493 -4.110 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.959 -9.030 -2.501 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.794 -8.924 -3.843 1.00 0.00 H new ATOM 671 N ASN A 43 0.765 -6.516 -4.716 1.00 0.00 N ATOM 672 CA ASN A 43 0.217 -5.919 -5.916 1.00 0.00 C ATOM 673 C ASN A 43 -0.072 -4.454 -5.711 1.00 0.00 C ATOM 674 O ASN A 43 -0.026 -3.642 -6.628 1.00 0.00 O ATOM 675 CB ASN A 43 -1.100 -6.593 -6.186 1.00 0.00 C ATOM 676 CG ASN A 43 -0.887 -7.983 -6.776 1.00 0.00 C ATOM 677 OD1 ASN A 43 -0.525 -8.914 -6.056 1.00 0.00 O ATOM 678 ND2 ASN A 43 -1.095 -8.182 -8.047 1.00 0.00 N ATOM 0 H ASN A 43 0.110 -7.123 -4.224 1.00 0.00 H new ATOM 0 HA ASN A 43 0.932 -6.035 -6.731 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.671 -6.670 -5.261 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.689 -5.987 -6.875 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.958 -9.110 -8.447 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.395 -7.410 -8.642 1.00 0.00 H new ATOM 685 N LEU A 44 -0.487 -4.178 -4.499 1.00 0.00 N ATOM 686 CA LEU A 44 -0.924 -2.864 -4.111 1.00 0.00 C ATOM 687 C LEU A 44 0.157 -1.824 -4.181 1.00 0.00 C ATOM 688 O LEU A 44 -0.107 -0.739 -4.675 1.00 0.00 O ATOM 689 CB LEU A 44 -1.562 -2.960 -2.742 1.00 0.00 C ATOM 690 CG LEU A 44 -2.879 -3.725 -2.924 1.00 0.00 C ATOM 691 CD1 LEU A 44 -3.383 -4.298 -1.603 1.00 0.00 C ATOM 692 CD2 LEU A 44 -3.910 -2.782 -3.518 1.00 0.00 C ATOM 0 H LEU A 44 -0.530 -4.868 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.663 -2.515 -4.833 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.905 -3.480 -2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.744 -1.968 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.708 -4.567 -3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.318 -4.833 -1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.640 -4.985 -1.197 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.552 -3.486 -0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.853 -3.312 -3.653 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.062 -1.938 -2.845 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.557 -2.418 -4.483 1.00 0.00 H new ATOM 704 N LEU A 45 1.381 -2.137 -3.769 1.00 0.00 N ATOM 705 CA LEU A 45 2.431 -1.120 -3.930 1.00 0.00 C ATOM 706 C LEU A 45 2.655 -0.993 -5.414 1.00 0.00 C ATOM 707 O LEU A 45 2.967 0.061 -5.908 1.00 0.00 O ATOM 708 CB LEU A 45 3.811 -1.338 -3.246 1.00 0.00 C ATOM 709 CG LEU A 45 3.878 -2.562 -2.357 1.00 0.00 C ATOM 710 CD1 LEU A 45 2.822 -2.478 -1.262 1.00 0.00 C ATOM 711 CD2 LEU A 45 3.708 -3.798 -3.226 1.00 0.00 C ATOM 0 H LEU A 45 1.666 -3.021 -3.348 1.00 0.00 H new ATOM 0 HA LEU A 45 2.051 -0.238 -3.415 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.577 -1.421 -4.017 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.052 -0.457 -2.651 1.00 0.00 H new ATOM 0 HG LEU A 45 4.844 -2.620 -1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.882 -3.364 -0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.996 -1.589 -0.656 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.832 -2.421 -1.715 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.754 -4.691 -2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.743 -3.758 -3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.505 -3.833 -3.968 1.00 0.00 H new ATOM 723 N ALA A 46 2.471 -2.108 -6.117 1.00 0.00 N ATOM 724 CA ALA A 46 2.627 -2.130 -7.563 1.00 0.00 C ATOM 725 C ALA A 46 1.628 -1.159 -8.160 1.00 0.00 C ATOM 726 O ALA A 46 1.955 -0.346 -9.023 1.00 0.00 O ATOM 727 CB ALA A 46 2.336 -3.531 -8.089 1.00 0.00 C ATOM 0 H ALA A 46 2.214 -3.006 -5.706 1.00 0.00 H new ATOM 0 HA ALA A 46 3.645 -1.850 -7.834 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.454 -3.545 -9.173 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.031 -4.240 -7.640 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.315 -3.812 -7.831 1.00 0.00 H new ATOM 733 N GLU A 47 0.412 -1.238 -7.627 1.00 0.00 N ATOM 734 CA GLU A 47 -0.669 -0.368 -8.017 1.00 0.00 C ATOM 735 C GLU A 47 -0.315 1.042 -7.604 1.00 0.00 C ATOM 736 O GLU A 47 -0.416 1.986 -8.371 1.00 0.00 O ATOM 737 CB GLU A 47 -1.909 -0.808 -7.244 1.00 0.00 C ATOM 738 CG GLU A 47 -2.817 -1.673 -8.116 1.00 0.00 C ATOM 739 CD GLU A 47 -3.589 -2.662 -7.240 1.00 0.00 C ATOM 740 OE1 GLU A 47 -3.011 -3.672 -6.867 1.00 0.00 O ATOM 741 OE2 GLU A 47 -4.742 -2.391 -6.948 1.00 0.00 O ATOM 0 H GLU A 47 0.158 -1.916 -6.908 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.845 -0.410 -9.092 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.610 -1.367 -6.357 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.457 0.069 -6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.513 -1.043 -8.669 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.222 -2.213 -8.853 1.00 0.00 H new ATOM 748 N ALA A 48 0.109 1.126 -6.359 1.00 0.00 N ATOM 749 CA ALA A 48 0.501 2.373 -5.735 1.00 0.00 C ATOM 750 C ALA A 48 1.643 3.026 -6.490 1.00 0.00 C ATOM 751 O ALA A 48 1.609 4.220 -6.767 1.00 0.00 O ATOM 752 CB ALA A 48 0.913 2.093 -4.307 1.00 0.00 C ATOM 0 H ALA A 48 0.192 0.317 -5.743 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.344 3.062 -5.752 1.00 0.00 H new ATOM 0 HB1 ALA A 48 1.211 3.024 -3.825 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.074 1.656 -3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 48 1.751 1.397 -4.300 1.00 0.00 H new ATOM 758 N LYS A 49 2.632 2.225 -6.847 1.00 0.00 N ATOM 759 CA LYS A 49 3.758 2.721 -7.622 1.00 0.00 C ATOM 760 C LYS A 49 3.215 3.227 -8.952 1.00 0.00 C ATOM 761 O LYS A 49 3.679 4.239 -9.482 1.00 0.00 O ATOM 762 CB LYS A 49 4.798 1.610 -7.838 1.00 0.00 C ATOM 763 CG LYS A 49 5.565 1.356 -6.527 1.00 0.00 C ATOM 764 CD LYS A 49 6.518 0.163 -6.699 1.00 0.00 C ATOM 765 CE LYS A 49 7.070 -0.261 -5.331 1.00 0.00 C ATOM 766 NZ LYS A 49 8.225 -1.183 -5.522 1.00 0.00 N ATOM 0 H LYS A 49 2.679 1.233 -6.614 1.00 0.00 H new ATOM 0 HA LYS A 49 4.260 3.530 -7.091 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.304 0.695 -8.165 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.493 1.897 -8.627 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.129 2.246 -6.248 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.863 1.157 -5.718 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.992 -0.671 -7.164 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.338 0.433 -7.365 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.382 0.617 -4.766 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.291 -0.754 -4.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.598 -1.469 -4.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.913 -2.026 -6.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.971 -0.698 -6.060 1.00 0.00 H new ATOM 780 N LYS A 50 2.179 2.532 -9.452 1.00 0.00 N ATOM 781 CA LYS A 50 1.520 2.936 -10.686 1.00 0.00 C ATOM 782 C LYS A 50 0.744 4.221 -10.432 1.00 0.00 C ATOM 783 O LYS A 50 0.685 5.097 -11.283 1.00 0.00 O ATOM 784 CB LYS A 50 0.565 1.829 -11.171 1.00 0.00 C ATOM 785 CG LYS A 50 1.089 1.210 -12.476 1.00 0.00 C ATOM 786 CD LYS A 50 2.135 0.126 -12.166 1.00 0.00 C ATOM 787 CE LYS A 50 1.438 -1.213 -11.887 1.00 0.00 C ATOM 788 NZ LYS A 50 2.376 -2.120 -11.167 1.00 0.00 N ATOM 0 H LYS A 50 1.789 1.695 -9.018 1.00 0.00 H new ATOM 0 HA LYS A 50 2.269 3.104 -11.460 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.472 1.058 -10.406 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.431 2.242 -11.330 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.262 0.778 -13.040 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.532 1.984 -13.103 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.821 0.020 -13.007 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.732 0.421 -11.303 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.541 -1.051 -11.289 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.119 -1.671 -12.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.899 -3.021 -10.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.212 -2.297 -11.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.673 -1.675 -10.275 1.00 0.00 H new ATOM 802 N LEU A 51 0.167 4.307 -9.230 1.00 0.00 N ATOM 803 CA LEU A 51 -0.606 5.468 -8.805 1.00 0.00 C ATOM 804 C LEU A 51 0.302 6.668 -8.677 1.00 0.00 C ATOM 805 O LEU A 51 -0.031 7.768 -9.103 1.00 0.00 O ATOM 806 CB LEU A 51 -1.217 5.203 -7.428 1.00 0.00 C ATOM 807 CG LEU A 51 -2.663 4.711 -7.507 1.00 0.00 C ATOM 808 CD1 LEU A 51 -3.561 5.864 -7.975 1.00 0.00 C ATOM 809 CD2 LEU A 51 -2.771 3.485 -8.439 1.00 0.00 C ATOM 0 H LEU A 51 0.225 3.571 -8.527 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.386 5.654 -9.544 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.614 4.462 -6.904 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.181 6.118 -6.837 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.997 4.390 -6.520 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.594 5.520 -8.034 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.493 6.689 -7.266 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.235 6.203 -8.958 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.808 3.150 -8.481 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.437 3.758 -9.440 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.145 2.680 -8.055 1.00 0.00 H new ATOM 821 N ASN A 52 1.457 6.426 -8.071 1.00 0.00 N ATOM 822 CA ASN A 52 2.440 7.464 -7.865 1.00 0.00 C ATOM 823 C ASN A 52 2.842 8.015 -9.213 1.00 0.00 C ATOM 824 O ASN A 52 2.861 9.228 -9.434 1.00 0.00 O ATOM 825 CB ASN A 52 3.635 6.842 -7.099 1.00 0.00 C ATOM 826 CG ASN A 52 5.031 7.313 -7.579 1.00 0.00 C ATOM 827 OD1 ASN A 52 5.181 8.277 -8.323 1.00 0.00 O ATOM 828 ND2 ASN A 52 6.085 6.670 -7.173 1.00 0.00 N ATOM 0 H ASN A 52 1.731 5.511 -7.714 1.00 0.00 H new ATOM 0 HA ASN A 52 2.049 8.291 -7.273 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.532 7.078 -6.040 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.582 5.757 -7.190 1.00 0.00 H new ATOM 0 HD21 ASN A 52 7.013 6.970 -7.473 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.985 5.866 -6.554 1.00 0.00 H new ATOM 835 N ASP A 53 3.145 7.104 -10.113 1.00 0.00 N ATOM 836 CA ASP A 53 3.538 7.476 -11.441 1.00 0.00 C ATOM 837 C ASP A 53 2.362 8.091 -12.203 1.00 0.00 C ATOM 838 O ASP A 53 2.539 8.991 -13.026 1.00 0.00 O ATOM 839 CB ASP A 53 4.049 6.242 -12.193 1.00 0.00 C ATOM 840 CG ASP A 53 4.645 6.652 -13.539 1.00 0.00 C ATOM 841 OD1 ASP A 53 5.806 7.025 -13.563 1.00 0.00 O ATOM 842 OD2 ASP A 53 3.929 6.590 -14.526 1.00 0.00 O ATOM 0 H ASP A 53 3.124 6.099 -9.941 1.00 0.00 H new ATOM 0 HA ASP A 53 4.333 8.219 -11.371 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.802 5.729 -11.595 1.00 0.00 H new ATOM 0 HB3 ASP A 53 3.232 5.538 -12.349 1.00 0.00 H new ATOM 847 N ALA A 54 1.171 7.550 -11.944 1.00 0.00 N ATOM 848 CA ALA A 54 -0.050 7.989 -12.636 1.00 0.00 C ATOM 849 C ALA A 54 -0.588 9.335 -12.175 1.00 0.00 C ATOM 850 O ALA A 54 -1.064 10.130 -12.990 1.00 0.00 O ATOM 851 CB ALA A 54 -1.139 6.975 -12.361 1.00 0.00 C ATOM 0 H ALA A 54 1.022 6.807 -11.261 1.00 0.00 H new ATOM 0 HA ALA A 54 0.218 8.081 -13.689 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.056 7.280 -12.865 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -0.829 5.998 -12.732 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -1.318 6.915 -11.287 1.00 0.00 H new ATOM 857 N GLN A 55 -0.554 9.567 -10.872 1.00 0.00 N ATOM 858 CA GLN A 55 -1.088 10.795 -10.314 1.00 0.00 C ATOM 859 C GLN A 55 -0.096 11.916 -10.413 1.00 0.00 C ATOM 860 O GLN A 55 -0.440 13.022 -10.839 1.00 0.00 O ATOM 861 CB GLN A 55 -1.430 10.592 -8.842 1.00 0.00 C ATOM 862 CG GLN A 55 -2.642 9.671 -8.695 1.00 0.00 C ATOM 863 CD GLN A 55 -2.992 9.514 -7.218 1.00 0.00 C ATOM 864 OE1 GLN A 55 -3.999 8.894 -6.885 1.00 0.00 O ATOM 865 NE2 GLN A 55 -2.222 10.050 -6.308 1.00 0.00 N ATOM 0 H GLN A 55 -0.163 8.922 -10.185 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.980 11.053 -10.885 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.575 10.163 -8.320 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -1.639 11.555 -8.375 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.492 10.083 -9.238 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.426 8.697 -9.133 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.386 10.564 -6.586 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.457 9.954 -5.320 1.00 0.00 H new ATOM 874 N ALA A 56 1.128 11.621 -9.980 1.00 0.00 N ATOM 875 CA ALA A 56 2.193 12.627 -9.969 1.00 0.00 C ATOM 876 C ALA A 56 1.603 13.970 -9.487 1.00 0.00 C ATOM 877 O ALA A 56 1.552 14.943 -10.246 1.00 0.00 O ATOM 878 CB ALA A 56 2.792 12.754 -11.373 1.00 0.00 C ATOM 0 H ALA A 56 1.408 10.703 -9.635 1.00 0.00 H new ATOM 0 HA ALA A 56 2.991 12.331 -9.288 1.00 0.00 H new ATOM 0 HB1 ALA A 56 3.584 13.503 -11.364 1.00 0.00 H new ATOM 0 HB2 ALA A 56 3.204 11.793 -11.681 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.014 13.057 -12.074 1.00 0.00 H new ATOM 884 N PRO A 57 1.098 14.002 -8.256 1.00 0.00 N ATOM 885 CA PRO A 57 0.422 15.185 -7.645 1.00 0.00 C ATOM 886 C PRO A 57 1.057 16.513 -8.051 1.00 0.00 C ATOM 887 O PRO A 57 2.098 16.913 -7.523 1.00 0.00 O ATOM 888 CB PRO A 57 0.516 14.942 -6.125 1.00 0.00 C ATOM 889 CG PRO A 57 1.228 13.639 -5.958 1.00 0.00 C ATOM 890 CD PRO A 57 1.124 12.912 -7.295 1.00 0.00 C ATOM 0 HA PRO A 57 -0.608 15.274 -7.989 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.060 15.749 -5.634 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.476 14.905 -5.674 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.271 13.799 -5.684 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.776 13.050 -5.160 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.972 12.248 -7.461 1.00 0.00 H new ATOM 0 HD3 PRO A 57 0.224 12.300 -7.353 1.00 0.00 H new ATOM 898 N LYS A 58 0.417 17.171 -9.008 1.00 0.00 N ATOM 899 CA LYS A 58 0.898 18.454 -9.522 1.00 0.00 C ATOM 900 C LYS A 58 0.636 19.574 -8.512 1.00 0.00 C ATOM 901 O LYS A 58 1.523 20.389 -8.318 1.00 0.00 O ATOM 902 CB LYS A 58 0.194 18.776 -10.846 1.00 0.00 C ATOM 903 CG LYS A 58 0.509 17.685 -11.878 1.00 0.00 C ATOM 904 CD LYS A 58 -0.102 18.062 -13.235 1.00 0.00 C ATOM 905 CE LYS A 58 0.056 16.897 -14.220 1.00 0.00 C ATOM 906 NZ LYS A 58 1.504 16.620 -14.441 1.00 0.00 N ATOM 907 OXT LYS A 58 -0.447 19.599 -7.947 1.00 0.00 O ATOM 0 H LYS A 58 -0.441 16.839 -9.448 1.00 0.00 H new ATOM 0 HA LYS A 58 1.973 18.381 -9.688 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.883 18.842 -10.690 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.523 19.747 -11.217 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.588 17.564 -11.975 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.110 16.728 -11.542 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.157 18.306 -13.113 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.388 18.952 -13.630 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.439 16.008 -13.829 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.426 17.140 -15.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.617 16.005 -15.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.008 17.515 -14.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.899 16.146 -13.603 1.00 0.00 H new TER 921 LYS A 58