USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 11 SER OG : rot -123:sc= 0.039 USER MOD Set 1.2: A 13 ASN : amide:sc= 0.192 K(o=0.23,f=-5.6!) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0347 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.336 USER MOD Single : A 8 GLN : amide:sc= -0.0453 K(o=-0.045,f=-0.55) USER MOD Single : A 14 THR OG1 : rot 140:sc= 0.106 USER MOD Single : A 15 GLN : amide:sc= -0.449 X(o=-0.45,f=-0.059) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.34 X(o=-1.3,f=-1.5) USER MOD Single : A 28 ASN : amide:sc= 0.324 K(o=0.32,f=-14!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.096 -16.079 4.796 1.00 0.00 N ATOM 2 CA GLY A 1 0.583 -14.801 4.207 1.00 0.00 C ATOM 3 C GLY A 1 -0.350 -13.639 4.490 1.00 0.00 C ATOM 4 O GLY A 1 -1.522 -13.838 4.806 1.00 0.00 O ATOM 0 H1 GLY A 1 0.768 -16.407 5.519 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.835 -15.927 5.233 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.014 -16.797 4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.572 -14.574 4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.693 -14.920 3.129 1.00 0.00 H new ATOM 10 N SER A 2 0.173 -12.423 4.376 1.00 0.00 N ATOM 11 CA SER A 2 -0.619 -11.223 4.623 1.00 0.00 C ATOM 12 C SER A 2 -0.439 -10.212 3.496 1.00 0.00 C ATOM 13 O SER A 2 0.544 -10.258 2.757 1.00 0.00 O ATOM 14 CB SER A 2 -0.224 -10.592 5.959 1.00 0.00 C ATOM 15 OG SER A 2 1.046 -9.970 5.873 1.00 0.00 O ATOM 0 H SER A 2 1.142 -12.242 4.114 1.00 0.00 H new ATOM 0 HA SER A 2 -1.669 -11.512 4.663 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.973 -9.857 6.253 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.206 -11.357 6.735 1.00 0.00 H new ATOM 0 HG SER A 2 1.275 -9.573 6.739 1.00 0.00 H new ATOM 21 N CYS A 3 -1.394 -9.296 3.371 1.00 0.00 N ATOM 22 CA CYS A 3 -1.339 -8.272 2.336 1.00 0.00 C ATOM 23 C CYS A 3 -2.031 -6.995 2.800 1.00 0.00 C ATOM 24 O CYS A 3 -2.760 -6.994 3.792 1.00 0.00 O ATOM 25 CB CYS A 3 -1.988 -8.778 1.044 1.00 0.00 C ATOM 26 SG CYS A 3 -3.750 -9.219 1.207 1.00 0.00 S ATOM 0 H CYS A 3 -2.215 -9.243 3.974 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.290 -8.048 2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.888 -8.010 0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.438 -9.652 0.694 1.00 0.00 H new ATOM 31 N VAL A 4 -1.796 -5.910 2.072 1.00 0.00 N ATOM 32 CA VAL A 4 -2.390 -4.624 2.395 1.00 0.00 C ATOM 33 C VAL A 4 -3.733 -4.454 1.678 1.00 0.00 C ATOM 34 O VAL A 4 -3.824 -4.685 0.478 1.00 0.00 O ATOM 35 CB VAL A 4 -1.441 -3.483 1.986 1.00 0.00 C ATOM 36 CG1 VAL A 4 -2.060 -2.122 2.266 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.108 -3.628 2.701 1.00 0.00 C ATOM 0 H VAL A 4 -1.194 -5.899 1.249 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.557 -4.587 3.471 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.270 -3.551 0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.365 -1.338 1.966 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.987 -2.021 1.702 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.272 -2.031 3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.555 -2.815 2.404 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.267 -3.591 3.779 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.346 -4.582 2.434 1.00 0.00 H new ATOM 47 N PRO A 5 -4.799 -4.036 2.388 1.00 0.00 N ATOM 48 CA PRO A 5 -6.109 -3.844 1.765 1.00 0.00 C ATOM 49 C PRO A 5 -6.096 -2.701 0.755 1.00 0.00 C ATOM 50 O PRO A 5 -5.529 -1.632 1.009 1.00 0.00 O ATOM 51 CB PRO A 5 -7.041 -3.511 2.940 1.00 0.00 C ATOM 52 CG PRO A 5 -6.273 -3.854 4.174 1.00 0.00 C ATOM 53 CD PRO A 5 -4.822 -3.706 3.821 1.00 0.00 C ATOM 0 HA PRO A 5 -6.423 -4.726 1.207 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.320 -2.457 2.932 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.965 -4.086 2.882 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.543 -3.192 4.997 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.493 -4.871 4.499 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.461 -2.695 4.009 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.194 -4.381 4.402 1.00 0.00 H new ATOM 61 N VAL A 6 -6.734 -2.918 -0.391 1.00 0.00 N ATOM 62 CA VAL A 6 -6.797 -1.902 -1.423 1.00 0.00 C ATOM 63 C VAL A 6 -7.444 -0.644 -0.871 1.00 0.00 C ATOM 64 O VAL A 6 -8.264 -0.708 0.043 1.00 0.00 O ATOM 65 CB VAL A 6 -7.564 -2.404 -2.661 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.677 -1.321 -3.722 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.872 -3.630 -3.226 1.00 0.00 C ATOM 0 H VAL A 6 -7.212 -3.788 -0.623 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.779 -1.673 -1.737 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.576 -2.669 -2.354 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.224 -1.709 -4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.209 -0.463 -3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.679 -1.013 -4.035 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.416 -3.984 -4.102 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.852 -3.373 -3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.850 -4.416 -2.471 1.00 0.00 H new ATOM 77 N ASP A 7 -7.037 0.497 -1.408 1.00 0.00 N ATOM 78 CA ASP A 7 -7.529 1.785 -0.961 1.00 0.00 C ATOM 79 C ASP A 7 -6.928 2.153 0.398 1.00 0.00 C ATOM 80 O ASP A 7 -7.294 3.174 0.980 1.00 0.00 O ATOM 81 CB ASP A 7 -9.056 1.796 -0.892 1.00 0.00 C ATOM 82 CG ASP A 7 -9.696 1.268 -2.161 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.713 2.005 -3.169 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.181 0.117 -2.147 1.00 0.00 O ATOM 0 H ASP A 7 -6.356 0.552 -2.166 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.217 2.533 -1.690 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.383 1.193 -0.045 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.401 2.814 -0.710 1.00 0.00 H new ATOM 89 N GLN A 8 -5.989 1.333 0.903 1.00 0.00 N ATOM 90 CA GLN A 8 -5.353 1.617 2.178 1.00 0.00 C ATOM 91 C GLN A 8 -3.864 1.884 1.977 1.00 0.00 C ATOM 92 O GLN A 8 -3.274 1.428 0.998 1.00 0.00 O ATOM 93 CB GLN A 8 -5.550 0.460 3.158 1.00 0.00 C ATOM 94 CG GLN A 8 -6.998 0.018 3.294 1.00 0.00 C ATOM 95 CD GLN A 8 -7.901 1.131 3.790 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.482 1.984 4.571 1.00 0.00 O ATOM 97 NE2 GLN A 8 -9.149 1.126 3.337 1.00 0.00 N ATOM 0 H GLN A 8 -5.665 0.481 0.445 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.821 2.506 2.600 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.949 -0.389 2.831 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.176 0.757 4.138 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.359 -0.335 2.328 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.054 -0.825 3.983 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.454 0.399 2.690 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.803 1.849 3.636 1.00 0.00 H new ATOM 106 N PRO A 9 -3.230 2.639 2.893 1.00 0.00 N ATOM 107 CA PRO A 9 -1.808 2.965 2.783 1.00 0.00 C ATOM 108 C PRO A 9 -0.901 1.751 2.913 1.00 0.00 C ATOM 109 O PRO A 9 -1.143 0.856 3.723 1.00 0.00 O ATOM 110 CB PRO A 9 -1.558 3.937 3.936 1.00 0.00 C ATOM 111 CG PRO A 9 -2.668 3.694 4.902 1.00 0.00 C ATOM 112 CD PRO A 9 -3.847 3.245 4.089 1.00 0.00 C ATOM 0 HA PRO A 9 -1.580 3.379 1.801 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.587 3.758 4.399 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.559 4.970 3.587 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.388 2.935 5.632 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.903 4.601 5.459 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.459 2.526 4.633 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.495 4.081 3.826 1.00 0.00 H new ATOM 120 N CYS A 10 0.154 1.749 2.114 1.00 0.00 N ATOM 121 CA CYS A 10 1.132 0.669 2.126 1.00 0.00 C ATOM 122 C CYS A 10 2.542 1.234 2.245 1.00 0.00 C ATOM 123 O CYS A 10 2.729 2.445 2.356 1.00 0.00 O ATOM 124 CB CYS A 10 1.015 -0.179 0.858 1.00 0.00 C ATOM 125 SG CYS A 10 0.861 0.788 -0.678 1.00 0.00 S ATOM 0 H CYS A 10 0.357 2.490 1.443 1.00 0.00 H new ATOM 0 HA CYS A 10 0.930 0.035 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.892 -0.822 0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.148 -0.833 0.951 1.00 0.00 H new ATOM 130 N SER A 11 3.528 0.349 2.222 1.00 0.00 N ATOM 131 CA SER A 11 4.923 0.758 2.326 1.00 0.00 C ATOM 132 C SER A 11 5.795 -0.022 1.349 1.00 0.00 C ATOM 133 O SER A 11 5.463 -1.142 0.959 1.00 0.00 O ATOM 134 CB SER A 11 5.432 0.560 3.755 1.00 0.00 C ATOM 135 OG SER A 11 6.223 1.660 4.172 1.00 0.00 O ATOM 0 H SER A 11 3.389 -0.657 2.132 1.00 0.00 H new ATOM 0 HA SER A 11 4.983 1.816 2.071 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.586 0.439 4.432 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.019 -0.356 3.811 1.00 0.00 H new ATOM 0 HG SER A 11 7.111 1.342 4.439 1.00 0.00 H new ATOM 141 N LEU A 12 6.911 0.580 0.958 1.00 0.00 N ATOM 142 CA LEU A 12 7.838 -0.051 0.024 1.00 0.00 C ATOM 143 C LEU A 12 8.579 -1.220 0.673 1.00 0.00 C ATOM 144 O LEU A 12 9.066 -2.114 -0.020 1.00 0.00 O ATOM 145 CB LEU A 12 8.842 0.972 -0.524 1.00 0.00 C ATOM 146 CG LEU A 12 9.585 1.813 0.523 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.514 0.944 1.357 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.367 2.928 -0.159 1.00 0.00 C ATOM 0 H LEU A 12 7.198 1.507 1.273 1.00 0.00 H new ATOM 0 HA LEU A 12 7.248 -0.443 -0.805 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.580 0.441 -1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.312 1.648 -1.195 1.00 0.00 H new ATOM 0 HG LEU A 12 8.849 2.258 1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.029 1.563 2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.932 0.179 1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.247 0.467 0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.890 3.518 0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.091 2.495 -0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.680 3.570 -0.710 1.00 0.00 H new ATOM 160 N ASN A 13 8.666 -1.212 2.001 1.00 0.00 N ATOM 161 CA ASN A 13 9.351 -2.274 2.727 1.00 0.00 C ATOM 162 C ASN A 13 8.365 -3.203 3.441 1.00 0.00 C ATOM 163 O ASN A 13 8.772 -4.033 4.253 1.00 0.00 O ATOM 164 CB ASN A 13 10.325 -1.675 3.742 1.00 0.00 C ATOM 165 CG ASN A 13 9.628 -0.799 4.765 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.434 -0.520 4.651 1.00 0.00 O ATOM 167 ND2 ASN A 13 10.373 -0.360 5.773 1.00 0.00 N ATOM 0 H ASN A 13 8.271 -0.482 2.594 1.00 0.00 H new ATOM 0 HA ASN A 13 9.902 -2.867 1.997 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.851 -2.480 4.255 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.077 -1.087 3.216 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.959 0.233 6.492 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.359 -0.616 5.828 1.00 0.00 H new ATOM 174 N THR A 14 7.072 -3.067 3.142 1.00 0.00 N ATOM 175 CA THR A 14 6.058 -3.903 3.766 1.00 0.00 C ATOM 176 C THR A 14 5.512 -4.928 2.777 1.00 0.00 C ATOM 177 O THR A 14 5.969 -5.012 1.637 1.00 0.00 O ATOM 178 CB THR A 14 4.918 -3.037 4.306 1.00 0.00 C ATOM 179 OG1 THR A 14 4.361 -2.240 3.274 1.00 0.00 O ATOM 180 CG2 THR A 14 5.345 -2.108 5.422 1.00 0.00 C ATOM 0 H THR A 14 6.708 -2.387 2.474 1.00 0.00 H new ATOM 0 HA THR A 14 6.522 -4.439 4.594 1.00 0.00 H new ATOM 0 HB THR A 14 4.186 -3.741 4.702 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.386 -2.212 3.372 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.488 -1.524 5.757 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.733 -2.694 6.255 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.122 -1.436 5.058 1.00 0.00 H new ATOM 188 N GLN A 15 4.533 -5.705 3.225 1.00 0.00 N ATOM 189 CA GLN A 15 3.919 -6.727 2.390 1.00 0.00 C ATOM 190 C GLN A 15 3.143 -6.097 1.231 1.00 0.00 C ATOM 191 O GLN A 15 2.713 -4.947 1.320 1.00 0.00 O ATOM 192 CB GLN A 15 2.982 -7.593 3.234 1.00 0.00 C ATOM 193 CG GLN A 15 3.650 -8.198 4.457 1.00 0.00 C ATOM 194 CD GLN A 15 4.850 -9.056 4.102 1.00 0.00 C ATOM 195 OE1 GLN A 15 4.738 -10.275 3.971 1.00 0.00 O ATOM 196 NE2 GLN A 15 6.005 -8.421 3.943 1.00 0.00 N ATOM 0 H GLN A 15 4.147 -5.645 4.167 1.00 0.00 H new ATOM 0 HA GLN A 15 4.711 -7.349 1.972 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.133 -6.989 3.555 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.585 -8.396 2.613 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.965 -7.398 5.127 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.924 -8.802 5.001 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.051 -7.409 4.061 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.846 -8.945 3.702 1.00 0.00 H new ATOM 205 N PRO A 16 2.944 -6.843 0.122 1.00 0.00 N ATOM 206 CA PRO A 16 2.210 -6.334 -1.043 1.00 0.00 C ATOM 207 C PRO A 16 0.754 -6.028 -0.711 1.00 0.00 C ATOM 208 O PRO A 16 0.327 -6.169 0.435 1.00 0.00 O ATOM 209 CB PRO A 16 2.299 -7.477 -2.061 1.00 0.00 C ATOM 210 CG PRO A 16 2.584 -8.694 -1.251 1.00 0.00 C ATOM 211 CD PRO A 16 3.410 -8.228 -0.086 1.00 0.00 C ATOM 0 HA PRO A 16 2.628 -5.396 -1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.368 -7.583 -2.618 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.088 -7.295 -2.791 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.660 -9.163 -0.912 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.122 -9.438 -1.839 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.246 -8.845 0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.477 -8.265 -0.307 1.00 0.00 H new ATOM 219 N CYS A 17 -0.005 -5.607 -1.717 1.00 0.00 N ATOM 220 CA CYS A 17 -1.412 -5.283 -1.523 1.00 0.00 C ATOM 221 C CYS A 17 -2.292 -6.512 -1.723 1.00 0.00 C ATOM 222 O CYS A 17 -1.809 -7.594 -2.053 1.00 0.00 O ATOM 223 CB CYS A 17 -1.844 -4.170 -2.480 1.00 0.00 C ATOM 224 SG CYS A 17 -0.827 -2.660 -2.378 1.00 0.00 S ATOM 0 H CYS A 17 0.330 -5.483 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.535 -4.936 -0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.809 -4.550 -3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.882 -3.910 -2.272 1.00 0.00 H new ATOM 229 N CYS A 18 -3.587 -6.327 -1.510 1.00 0.00 N ATOM 230 CA CYS A 18 -4.560 -7.403 -1.652 1.00 0.00 C ATOM 231 C CYS A 18 -5.341 -7.255 -2.953 1.00 0.00 C ATOM 232 O CYS A 18 -5.286 -6.215 -3.607 1.00 0.00 O ATOM 233 CB CYS A 18 -5.526 -7.394 -0.463 1.00 0.00 C ATOM 234 SG CYS A 18 -4.711 -7.430 1.166 1.00 0.00 S ATOM 0 H CYS A 18 -3.992 -5.432 -1.235 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.024 -8.352 -1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.150 -6.503 -0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.190 -8.255 -0.543 1.00 0.00 H new ATOM 239 N ASP A 19 -6.069 -8.303 -3.321 1.00 0.00 N ATOM 240 CA ASP A 19 -6.866 -8.293 -4.547 1.00 0.00 C ATOM 241 C ASP A 19 -6.007 -7.938 -5.760 1.00 0.00 C ATOM 242 O ASP A 19 -6.488 -7.337 -6.720 1.00 0.00 O ATOM 243 CB ASP A 19 -8.022 -7.301 -4.421 1.00 0.00 C ATOM 244 CG ASP A 19 -9.149 -7.833 -3.559 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.252 -9.069 -3.411 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.931 -7.014 -3.030 1.00 0.00 O ATOM 0 H ASP A 19 -6.125 -9.172 -2.789 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.268 -9.296 -4.693 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.652 -6.368 -3.995 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.407 -7.068 -5.414 1.00 0.00 H new ATOM 251 N ASP A 20 -4.733 -8.314 -5.704 1.00 0.00 N ATOM 252 CA ASP A 20 -3.798 -8.037 -6.790 1.00 0.00 C ATOM 253 C ASP A 20 -3.588 -6.536 -6.959 1.00 0.00 C ATOM 254 O ASP A 20 -3.445 -6.040 -8.078 1.00 0.00 O ATOM 255 CB ASP A 20 -4.301 -8.648 -8.102 1.00 0.00 C ATOM 256 CG ASP A 20 -3.170 -9.171 -8.966 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.317 -8.360 -9.384 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.137 -10.393 -9.225 1.00 0.00 O ATOM 0 H ASP A 20 -4.323 -8.813 -4.915 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.842 -8.492 -6.533 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.991 -9.462 -7.880 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.862 -7.897 -8.658 1.00 0.00 H new ATOM 263 N ALA A 21 -3.563 -5.818 -5.841 1.00 0.00 N ATOM 264 CA ALA A 21 -3.361 -4.373 -5.868 1.00 0.00 C ATOM 265 C ALA A 21 -1.883 -4.032 -6.001 1.00 0.00 C ATOM 266 O ALA A 21 -1.027 -4.917 -5.995 1.00 0.00 O ATOM 267 CB ALA A 21 -3.936 -3.728 -4.614 1.00 0.00 C ATOM 0 H ALA A 21 -3.680 -6.211 -4.907 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.885 -3.978 -6.738 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.776 -2.651 -4.653 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.005 -3.934 -4.556 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.440 -4.137 -3.734 1.00 0.00 H new ATOM 273 N THR A 22 -1.590 -2.743 -6.120 1.00 0.00 N ATOM 274 CA THR A 22 -0.220 -2.281 -6.251 1.00 0.00 C ATOM 275 C THR A 22 0.014 -1.041 -5.396 1.00 0.00 C ATOM 276 O THR A 22 -0.839 -0.154 -5.324 1.00 0.00 O ATOM 277 CB THR A 22 0.095 -1.974 -7.715 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.122 -3.117 -8.524 1.00 0.00 O ATOM 279 CG2 THR A 22 1.519 -1.517 -7.938 1.00 0.00 C ATOM 0 H THR A 22 -2.288 -1.999 -6.128 1.00 0.00 H new ATOM 0 HA THR A 22 0.444 -3.072 -5.903 1.00 0.00 H new ATOM 0 HB THR A 22 -0.577 -1.161 -7.991 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.083 -2.901 -9.458 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.675 -1.316 -8.998 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.703 -0.608 -7.366 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.207 -2.297 -7.611 1.00 0.00 H new ATOM 287 N CYS A 23 1.176 -0.983 -4.756 1.00 0.00 N ATOM 288 CA CYS A 23 1.526 0.151 -3.913 1.00 0.00 C ATOM 289 C CYS A 23 1.997 1.313 -4.785 1.00 0.00 C ATOM 290 O CYS A 23 3.043 1.229 -5.430 1.00 0.00 O ATOM 291 CB CYS A 23 2.622 -0.254 -2.922 1.00 0.00 C ATOM 292 SG CYS A 23 2.741 0.810 -1.448 1.00 0.00 S ATOM 0 H CYS A 23 1.891 -1.709 -4.806 1.00 0.00 H new ATOM 0 HA CYS A 23 0.648 0.467 -3.349 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.442 -1.280 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.582 -0.246 -3.438 1.00 0.00 H new ATOM 297 N THR A 24 1.209 2.383 -4.823 1.00 0.00 N ATOM 298 CA THR A 24 1.537 3.544 -5.640 1.00 0.00 C ATOM 299 C THR A 24 1.730 4.797 -4.792 1.00 0.00 C ATOM 300 O THR A 24 1.198 4.916 -3.689 1.00 0.00 O ATOM 301 CB THR A 24 0.433 3.779 -6.682 1.00 0.00 C ATOM 302 OG1 THR A 24 0.417 2.733 -7.637 1.00 0.00 O ATOM 303 CG2 THR A 24 0.574 5.087 -7.441 1.00 0.00 C ATOM 0 H THR A 24 0.339 2.469 -4.297 1.00 0.00 H new ATOM 0 HA THR A 24 2.480 3.339 -6.146 1.00 0.00 H new ATOM 0 HB THR A 24 -0.493 3.814 -6.108 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.293 2.898 -8.292 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.242 5.181 -8.158 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.539 5.920 -6.739 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.526 5.099 -7.971 1.00 0.00 H new ATOM 311 N GLN A 25 2.485 5.733 -5.349 1.00 0.00 N ATOM 312 CA GLN A 25 2.759 7.003 -4.701 1.00 0.00 C ATOM 313 C GLN A 25 1.546 7.925 -4.820 1.00 0.00 C ATOM 314 O GLN A 25 0.989 8.099 -5.903 1.00 0.00 O ATOM 315 CB GLN A 25 3.990 7.650 -5.345 1.00 0.00 C ATOM 316 CG GLN A 25 4.269 9.059 -4.860 1.00 0.00 C ATOM 317 CD GLN A 25 5.666 9.533 -5.209 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.656 8.876 -4.888 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.754 10.682 -5.870 1.00 0.00 N ATOM 0 H GLN A 25 2.924 5.631 -6.264 1.00 0.00 H new ATOM 0 HA GLN A 25 2.960 6.834 -3.643 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.862 7.028 -5.144 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.854 7.669 -6.426 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.539 9.740 -5.297 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.136 9.100 -3.779 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.907 11.195 -6.116 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.668 11.051 -6.131 1.00 0.00 H new ATOM 328 N GLU A 26 1.146 8.511 -3.699 1.00 0.00 N ATOM 329 CA GLU A 26 0.002 9.413 -3.673 1.00 0.00 C ATOM 330 C GLU A 26 0.238 10.563 -2.700 1.00 0.00 C ATOM 331 O GLU A 26 1.307 10.674 -2.100 1.00 0.00 O ATOM 332 CB GLU A 26 -1.266 8.652 -3.283 1.00 0.00 C ATOM 333 CG GLU A 26 -1.576 7.480 -4.201 1.00 0.00 C ATOM 334 CD GLU A 26 -2.924 6.850 -3.908 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.779 7.531 -3.303 1.00 0.00 O ATOM 336 OE2 GLU A 26 -3.125 5.676 -4.282 1.00 0.00 O ATOM 0 H GLU A 26 1.598 8.377 -2.794 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.125 9.827 -4.673 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.161 8.286 -2.262 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.110 9.341 -3.289 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.555 7.819 -5.237 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.796 6.726 -4.097 1.00 0.00 H new ATOM 343 N ARG A 27 -0.766 11.418 -2.553 1.00 0.00 N ATOM 344 CA ARG A 27 -0.674 12.565 -1.658 1.00 0.00 C ATOM 345 C ARG A 27 -1.662 12.437 -0.503 1.00 0.00 C ATOM 346 O ARG A 27 -2.755 11.894 -0.667 1.00 0.00 O ATOM 347 CB ARG A 27 -0.941 13.855 -2.432 1.00 0.00 C ATOM 348 CG ARG A 27 0.153 14.206 -3.428 1.00 0.00 C ATOM 349 CD ARG A 27 1.196 15.123 -2.812 1.00 0.00 C ATOM 350 NE ARG A 27 2.475 15.047 -3.515 1.00 0.00 N ATOM 351 CZ ARG A 27 2.682 15.525 -4.744 1.00 0.00 C ATOM 352 NH1 ARG A 27 1.701 16.119 -5.413 1.00 0.00 N ATOM 353 NH2 ARG A 27 3.878 15.407 -5.304 1.00 0.00 N ATOM 0 H ARG A 27 -1.657 11.338 -3.044 1.00 0.00 H new ATOM 0 HA ARG A 27 0.334 12.595 -1.244 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.888 13.760 -2.964 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.054 14.676 -1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.633 13.293 -3.779 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.289 14.690 -4.299 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.832 16.150 -2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.341 14.856 -1.765 1.00 0.00 H new ATOM 0 HE ARG A 27 3.258 14.601 -3.037 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.778 16.214 -4.988 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.870 16.481 -6.352 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.636 14.952 -4.796 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.040 15.771 -6.243 1.00 0.00 H new ATOM 367 N ASN A 28 -1.273 12.941 0.665 1.00 0.00 N ATOM 368 CA ASN A 28 -2.130 12.882 1.845 1.00 0.00 C ATOM 369 C ASN A 28 -2.726 14.254 2.153 1.00 0.00 C ATOM 370 O ASN A 28 -2.587 15.192 1.368 1.00 0.00 O ATOM 371 CB ASN A 28 -1.339 12.361 3.050 1.00 0.00 C ATOM 372 CG ASN A 28 -0.240 13.311 3.486 1.00 0.00 C ATOM 373 OD1 ASN A 28 0.069 14.280 2.795 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.356 13.035 4.641 1.00 0.00 N ATOM 0 H ASN A 28 -0.372 13.394 0.819 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.950 12.194 1.639 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.022 12.196 3.883 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.900 11.395 2.801 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.102 13.638 4.987 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.067 12.220 5.182 1.00 0.00 H new ATOM 381 N GLU A 29 -3.390 14.362 3.299 1.00 0.00 N ATOM 382 CA GLU A 29 -4.006 15.619 3.708 1.00 0.00 C ATOM 383 C GLU A 29 -2.960 16.719 3.861 1.00 0.00 C ATOM 384 O GLU A 29 -3.166 17.849 3.420 1.00 0.00 O ATOM 385 CB GLU A 29 -4.763 15.433 5.026 1.00 0.00 C ATOM 386 CG GLU A 29 -6.172 14.895 4.847 1.00 0.00 C ATOM 387 CD GLU A 29 -7.208 15.997 4.743 1.00 0.00 C ATOM 388 OE1 GLU A 29 -6.953 17.102 5.266 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.274 15.755 4.138 1.00 0.00 O ATOM 0 H GLU A 29 -3.515 13.595 3.960 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.708 15.919 2.930 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.201 14.752 5.665 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.812 16.390 5.546 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.210 14.279 3.948 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.419 14.247 5.688 1.00 0.00 H new ATOM 396 N ASN A 30 -1.839 16.381 4.490 1.00 0.00 N ATOM 397 CA ASN A 30 -0.761 17.342 4.701 1.00 0.00 C ATOM 398 C ASN A 30 -0.118 17.745 3.377 1.00 0.00 C ATOM 399 O ASN A 30 0.388 18.859 3.236 1.00 0.00 O ATOM 400 CB ASN A 30 0.296 16.756 5.637 1.00 0.00 C ATOM 401 CG ASN A 30 -0.107 16.847 7.096 1.00 0.00 C ATOM 402 OD1 ASN A 30 -0.409 15.837 7.732 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.114 18.061 7.633 1.00 0.00 N ATOM 0 H ASN A 30 -1.653 15.450 4.862 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.190 18.233 5.159 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.470 15.712 5.376 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.239 17.283 5.490 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.377 18.185 8.611 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.144 18.870 7.068 1.00 0.00 H new ATOM 410 N GLY A 31 -0.140 16.835 2.408 1.00 0.00 N ATOM 411 CA GLY A 31 0.445 17.119 1.109 1.00 0.00 C ATOM 412 C GLY A 31 1.771 16.409 0.875 1.00 0.00 C ATOM 413 O GLY A 31 2.401 16.603 -0.164 1.00 0.00 O ATOM 0 H GLY A 31 -0.552 15.906 2.499 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.258 16.825 0.330 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.595 18.194 1.014 1.00 0.00 H new ATOM 417 N HIS A 32 2.199 15.586 1.831 1.00 0.00 N ATOM 418 CA HIS A 32 3.454 14.856 1.700 1.00 0.00 C ATOM 419 C HIS A 32 3.255 13.593 0.869 1.00 0.00 C ATOM 420 O HIS A 32 2.145 13.070 0.775 1.00 0.00 O ATOM 421 CB HIS A 32 4.005 14.498 3.083 1.00 0.00 C ATOM 422 CG HIS A 32 5.480 14.723 3.216 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.022 15.884 3.727 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.530 13.926 2.904 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.339 15.792 3.722 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.673 14.615 3.229 1.00 0.00 N ATOM 0 H HIS A 32 1.696 15.410 2.701 1.00 0.00 H new ATOM 0 HA HIS A 32 4.174 15.496 1.189 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.486 15.090 3.836 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.785 13.451 3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.478 12.934 2.479 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.026 16.552 4.064 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.626 14.272 3.109 1.00 0.00 H new ATOM 435 N THR A 33 4.334 13.107 0.263 1.00 0.00 N ATOM 436 CA THR A 33 4.265 11.906 -0.560 1.00 0.00 C ATOM 437 C THR A 33 3.973 10.676 0.290 1.00 0.00 C ATOM 438 O THR A 33 4.618 10.447 1.314 1.00 0.00 O ATOM 439 CB THR A 33 5.570 11.702 -1.330 1.00 0.00 C ATOM 440 OG1 THR A 33 5.884 12.849 -2.100 1.00 0.00 O ATOM 441 CG2 THR A 33 5.527 10.513 -2.268 1.00 0.00 C ATOM 0 H THR A 33 5.262 13.525 0.326 1.00 0.00 H new ATOM 0 HA THR A 33 3.450 12.040 -1.271 1.00 0.00 H new ATOM 0 HB THR A 33 6.331 11.520 -0.571 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.723 12.699 -2.583 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.483 10.422 -2.785 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.336 9.605 -1.696 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.731 10.655 -2.999 1.00 0.00 H new ATOM 449 N VAL A 34 2.998 9.888 -0.145 1.00 0.00 N ATOM 450 CA VAL A 34 2.617 8.678 0.569 1.00 0.00 C ATOM 451 C VAL A 34 2.469 7.507 -0.393 1.00 0.00 C ATOM 452 O VAL A 34 2.558 7.673 -1.607 1.00 0.00 O ATOM 453 CB VAL A 34 1.294 8.870 1.335 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.506 9.749 2.556 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.229 9.461 0.422 1.00 0.00 C ATOM 0 H VAL A 34 2.456 10.066 -0.991 1.00 0.00 H new ATOM 0 HA VAL A 34 3.411 8.464 1.284 1.00 0.00 H new ATOM 0 HB VAL A 34 0.948 7.894 1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.560 9.873 3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.233 9.281 3.219 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.877 10.725 2.242 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.698 9.589 0.980 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.565 10.429 0.049 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.056 8.789 -0.418 1.00 0.00 H new ATOM 465 N TYR A 35 2.246 6.323 0.160 1.00 0.00 N ATOM 466 CA TYR A 35 2.084 5.121 -0.648 1.00 0.00 C ATOM 467 C TYR A 35 0.769 4.424 -0.314 1.00 0.00 C ATOM 468 O TYR A 35 0.509 4.095 0.844 1.00 0.00 O ATOM 469 CB TYR A 35 3.257 4.169 -0.421 1.00 0.00 C ATOM 470 CG TYR A 35 4.609 4.848 -0.462 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.177 5.230 -1.670 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.315 5.105 0.706 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.411 5.851 -1.713 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.549 5.726 0.671 1.00 0.00 C ATOM 475 CZ TYR A 35 7.093 6.096 -0.541 1.00 0.00 C ATOM 476 OH TYR A 35 8.321 6.714 -0.581 1.00 0.00 O ATOM 0 H TYR A 35 2.173 6.168 1.166 1.00 0.00 H new ATOM 0 HA TYR A 35 2.065 5.412 -1.698 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.135 3.680 0.546 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.230 3.386 -1.179 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.646 5.039 -2.591 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.893 4.815 1.657 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.839 6.143 -2.661 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.085 5.921 1.588 1.00 0.00 H new ATOM 0 HH TYR A 35 8.667 6.814 0.330 1.00 0.00 H new ATOM 486 N TYR A 36 -0.065 4.211 -1.329 1.00 0.00 N ATOM 487 CA TYR A 36 -1.358 3.563 -1.130 1.00 0.00 C ATOM 488 C TYR A 36 -1.525 2.350 -2.041 1.00 0.00 C ATOM 489 O TYR A 36 -0.764 2.160 -2.990 1.00 0.00 O ATOM 490 CB TYR A 36 -2.491 4.560 -1.381 1.00 0.00 C ATOM 491 CG TYR A 36 -2.909 5.327 -0.147 1.00 0.00 C ATOM 492 CD1 TYR A 36 -2.235 6.478 0.240 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.979 4.901 0.629 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.614 7.183 1.367 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.365 5.600 1.757 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.679 6.740 2.122 1.00 0.00 C ATOM 497 OH TYR A 36 -4.060 7.438 3.244 1.00 0.00 O ATOM 0 H TYR A 36 0.131 4.477 -2.294 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.399 3.217 -0.097 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.177 5.267 -2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.354 4.024 -1.775 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.401 6.828 -0.350 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.518 4.009 0.346 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.079 8.076 1.654 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.199 5.256 2.350 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.827 6.993 3.661 1.00 0.00 H new ATOM 507 N CYS A 37 -2.528 1.532 -1.736 1.00 0.00 N ATOM 508 CA CYS A 37 -2.809 0.328 -2.514 1.00 0.00 C ATOM 509 C CYS A 37 -3.972 0.557 -3.470 1.00 0.00 C ATOM 510 O CYS A 37 -5.009 1.098 -3.087 1.00 0.00 O ATOM 511 CB CYS A 37 -3.128 -0.845 -1.583 1.00 0.00 C ATOM 512 SG CYS A 37 -1.656 -1.618 -0.846 1.00 0.00 S ATOM 0 H CYS A 37 -3.163 1.681 -0.952 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.920 0.090 -3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.782 -0.495 -0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.682 -1.600 -2.141 1.00 0.00 H new ATOM 517 N ARG A 38 -3.788 0.144 -4.720 1.00 0.00 N ATOM 518 CA ARG A 38 -4.816 0.305 -5.738 1.00 0.00 C ATOM 519 C ARG A 38 -5.065 -1.008 -6.467 1.00 0.00 C ATOM 520 O ARG A 38 -4.135 -1.643 -6.964 1.00 0.00 O ATOM 521 CB ARG A 38 -4.406 1.388 -6.737 1.00 0.00 C ATOM 522 CG ARG A 38 -4.200 2.752 -6.102 1.00 0.00 C ATOM 523 CD ARG A 38 -5.525 3.427 -5.791 1.00 0.00 C ATOM 524 NE ARG A 38 -5.454 4.876 -5.970 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.432 5.720 -5.638 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.566 5.268 -5.113 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.276 7.022 -5.834 1.00 0.00 N ATOM 0 H ARG A 38 -2.934 -0.305 -5.051 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.740 0.607 -5.245 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.484 1.084 -7.232 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.171 1.467 -7.509 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.621 2.644 -5.185 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.618 3.383 -6.774 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.301 3.019 -6.438 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.815 3.202 -4.765 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.603 5.266 -6.374 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.694 4.268 -4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.308 5.921 -4.862 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.409 7.377 -6.238 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.023 7.669 -5.581 1.00 0.00 H new ATOM 541 N ALA A 39 -6.327 -1.409 -6.522 1.00 0.00 N ATOM 542 CA ALA A 39 -6.708 -2.649 -7.187 1.00 0.00 C ATOM 543 C ALA A 39 -6.533 -2.538 -8.698 1.00 0.00 C ATOM 544 O ALA A 39 -5.635 -3.217 -9.240 1.00 0.00 O ATOM 545 CB ALA A 39 -8.145 -3.011 -6.844 1.00 0.00 C ATOM 546 OXT ALA A 39 -7.296 -1.775 -9.326 1.00 0.00 O ATOM 0 H ALA A 39 -7.107 -0.893 -6.114 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.051 -3.442 -6.830 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.416 -3.939 -7.347 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.240 -3.142 -5.766 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.810 -2.212 -7.173 1.00 0.00 H new TER 552 ALA A 39