USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 323 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 PHE N :NH3+ 155:sc= 1.19 (180deg=0.358) USER MOD Single : A 2 GLN : amide:sc= 0.855 K(o=0.85,f=-0.0011) USER MOD Single : A 4 ASN : amide:sc=-0.00111 X(o=-0.0011,f=-0.13) USER MOD Single : A 13 HIS : no HE2:sc= 0.839 K(o=0.84,f=-4.6!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0829 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0979 USER MOD Single : A 25 ASN : amide:sc= 1.51 K(o=1.5,f=-3.8!) USER MOD Single : A 28 MET CE :methyl -161:sc= -0.0118 (180deg=-0.229) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -171:sc=-9.94e-05 (180deg=-0.0655) USER MOD Single : A 34 HIS : no HD1:sc= -0.134 X(o=-0.13,f=-0.01) USER MOD Single : A 37 ASN : amide:sc= -0.119 K(o=-0.12,f=-1.3) USER MOD Single : A 42 GLN : amide:sc= 0.737 K(o=0.74,f=-0.51) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.641 5.462 6.176 1.00 0.00 N ATOM 2 CA PHE A 1 -13.558 4.823 5.400 1.00 0.00 C ATOM 3 C PHE A 1 -13.301 5.769 4.241 1.00 0.00 C ATOM 4 O PHE A 1 -14.145 5.873 3.357 1.00 0.00 O ATOM 5 CB PHE A 1 -13.958 3.408 4.971 1.00 0.00 C ATOM 6 CG PHE A 1 -15.170 2.850 5.700 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.069 2.422 7.035 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.435 2.900 5.075 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.227 2.089 7.760 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.589 2.557 5.801 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.489 2.169 7.148 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.161 4.736 6.710 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.233 6.153 6.838 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.293 5.948 5.527 1.00 0.00 H new ATOM 0 HA PHE A 1 -12.644 4.677 5.975 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.162 3.410 3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.112 2.740 5.133 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.099 2.349 7.505 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.516 3.201 4.041 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -16.146 1.771 8.789 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.556 2.592 5.322 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.380 1.933 7.711 1.00 0.00 H new ATOM 23 N GLN A 2 -12.257 6.599 4.393 1.00 0.00 N ATOM 24 CA GLN A 2 -11.608 7.412 3.370 1.00 0.00 C ATOM 25 C GLN A 2 -10.429 8.104 4.069 1.00 0.00 C ATOM 26 O GLN A 2 -9.340 7.534 4.156 1.00 0.00 O ATOM 27 CB GLN A 2 -12.611 8.347 2.656 1.00 0.00 C ATOM 28 CG GLN A 2 -12.884 7.877 1.214 1.00 0.00 C ATOM 29 CD GLN A 2 -14.328 8.114 0.784 1.00 0.00 C ATOM 30 OE1 GLN A 2 -14.648 9.091 0.117 1.00 0.00 O ATOM 31 NE2 GLN A 2 -15.221 7.216 1.174 1.00 0.00 N ATOM 0 H GLN A 2 -11.817 6.724 5.305 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.220 6.818 2.542 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -13.546 8.376 3.215 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.217 9.363 2.641 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.215 8.401 0.532 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.654 6.815 1.132 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -14.927 6.412 1.729 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -16.202 7.329 0.920 1.00 0.00 H new ATOM 40 N GLY A 3 -10.680 9.260 4.690 1.00 0.00 N ATOM 41 CA GLY A 3 -9.669 10.039 5.401 1.00 0.00 C ATOM 42 C GLY A 3 -9.263 9.423 6.740 1.00 0.00 C ATOM 43 O GLY A 3 -8.130 9.612 7.160 1.00 0.00 O ATOM 0 H GLY A 3 -11.607 9.685 4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.785 10.136 4.771 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.050 11.046 5.573 1.00 0.00 H new ATOM 47 N ASN A 4 -10.129 8.640 7.398 1.00 0.00 N ATOM 48 CA ASN A 4 -9.784 8.033 8.693 1.00 0.00 C ATOM 49 C ASN A 4 -8.604 7.055 8.549 1.00 0.00 C ATOM 50 O ASN A 4 -7.651 7.166 9.308 1.00 0.00 O ATOM 51 CB ASN A 4 -11.014 7.399 9.380 1.00 0.00 C ATOM 52 CG ASN A 4 -11.446 8.183 10.622 1.00 0.00 C ATOM 53 OD1 ASN A 4 -10.647 8.451 11.509 1.00 0.00 O ATOM 54 ND2 ASN A 4 -12.717 8.550 10.736 1.00 0.00 N ATOM 0 H ASN A 4 -11.064 8.413 7.060 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.452 8.830 9.359 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.842 7.356 8.673 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.782 6.372 9.662 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -13.029 9.057 11.564 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -13.381 8.325 9.995 1.00 0.00 H new ATOM 61 N PRO A 5 -8.614 6.124 7.568 1.00 0.00 N ATOM 62 CA PRO A 5 -7.402 5.442 7.125 1.00 0.00 C ATOM 63 C PRO A 5 -6.390 6.386 6.452 1.00 0.00 C ATOM 64 O PRO A 5 -5.260 6.518 6.924 1.00 0.00 O ATOM 65 CB PRO A 5 -7.873 4.325 6.186 1.00 0.00 C ATOM 66 CG PRO A 5 -9.313 4.632 5.828 1.00 0.00 C ATOM 67 CD PRO A 5 -9.797 5.512 6.977 1.00 0.00 C ATOM 0 HA PRO A 5 -6.854 5.040 7.977 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.252 4.285 5.291 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.794 3.353 6.672 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.385 5.149 4.871 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.907 3.722 5.744 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.487 6.275 6.615 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.336 4.920 7.717 1.00 0.00 H new ATOM 75 N CYS A 6 -6.733 6.962 5.294 1.00 0.00 N ATOM 76 CA CYS A 6 -5.738 7.485 4.365 1.00 0.00 C ATOM 77 C CYS A 6 -5.372 8.942 4.653 1.00 0.00 C ATOM 78 O CYS A 6 -5.745 9.831 3.894 1.00 0.00 O ATOM 79 CB CYS A 6 -6.202 7.222 2.928 1.00 0.00 C ATOM 80 SG CYS A 6 -6.603 5.483 2.569 1.00 0.00 S ATOM 0 H CYS A 6 -7.697 7.076 4.982 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.798 6.952 4.506 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.082 7.833 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.421 7.551 2.242 1.00 0.00 H new ATOM 85 N GLU A 7 -4.587 9.153 5.718 1.00 0.00 N ATOM 86 CA GLU A 7 -4.116 10.475 6.169 1.00 0.00 C ATOM 87 C GLU A 7 -2.580 10.531 6.337 1.00 0.00 C ATOM 88 O GLU A 7 -2.035 11.478 6.902 1.00 0.00 O ATOM 89 CB GLU A 7 -4.858 10.840 7.473 1.00 0.00 C ATOM 90 CG GLU A 7 -4.984 12.344 7.769 1.00 0.00 C ATOM 91 CD GLU A 7 -5.772 13.098 6.689 1.00 0.00 C ATOM 92 OE1 GLU A 7 -7.016 13.163 6.810 1.00 0.00 O ATOM 93 OE2 GLU A 7 -5.114 13.616 5.758 1.00 0.00 O ATOM 0 H GLU A 7 -4.252 8.391 6.307 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.345 11.215 5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.859 10.411 7.432 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.342 10.366 8.308 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.475 12.480 8.733 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.988 12.778 7.855 1.00 0.00 H new ATOM 100 N CYS A 8 -1.864 9.491 5.897 1.00 0.00 N ATOM 101 CA CYS A 8 -0.417 9.358 6.072 1.00 0.00 C ATOM 102 C CYS A 8 0.394 10.263 5.119 1.00 0.00 C ATOM 103 O CYS A 8 -0.147 10.764 4.131 1.00 0.00 O ATOM 104 CB CYS A 8 -0.033 7.883 5.922 1.00 0.00 C ATOM 105 SG CYS A 8 0.584 7.162 7.459 1.00 0.00 S ATOM 0 H CYS A 8 -2.283 8.705 5.400 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.161 9.702 7.074 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.902 7.318 5.584 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.730 7.787 5.149 1.00 0.00 H new ATOM 110 N PRO A 9 1.702 10.473 5.384 1.00 0.00 N ATOM 111 CA PRO A 9 2.525 11.400 4.619 1.00 0.00 C ATOM 112 C PRO A 9 2.966 10.802 3.277 1.00 0.00 C ATOM 113 O PRO A 9 2.901 9.590 3.042 1.00 0.00 O ATOM 114 CB PRO A 9 3.727 11.709 5.519 1.00 0.00 C ATOM 115 CG PRO A 9 3.909 10.430 6.332 1.00 0.00 C ATOM 116 CD PRO A 9 2.505 9.833 6.421 1.00 0.00 C ATOM 0 HA PRO A 9 1.971 12.302 4.359 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.616 11.941 4.933 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.535 12.568 6.162 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.602 9.744 5.844 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.314 10.642 7.321 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.535 8.753 6.274 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.073 10.009 7.406 1.00 0.00 H new ATOM 124 N ARG A 10 3.531 11.665 2.422 1.00 0.00 N ATOM 125 CA ARG A 10 4.180 11.309 1.155 1.00 0.00 C ATOM 126 C ARG A 10 5.562 10.681 1.400 1.00 0.00 C ATOM 127 O ARG A 10 6.533 11.003 0.718 1.00 0.00 O ATOM 128 CB ARG A 10 4.295 12.578 0.283 1.00 0.00 C ATOM 129 CG ARG A 10 2.944 13.165 -0.164 1.00 0.00 C ATOM 130 CD ARG A 10 3.119 14.658 -0.466 1.00 0.00 C ATOM 131 NE ARG A 10 1.876 15.274 -0.959 1.00 0.00 N ATOM 132 CZ ARG A 10 1.622 16.591 -1.008 1.00 0.00 C ATOM 133 NH1 ARG A 10 2.536 17.474 -0.599 1.00 0.00 N ATOM 134 NH2 ARG A 10 0.449 17.027 -1.468 1.00 0.00 N ATOM 0 H ARG A 10 3.549 12.669 2.602 1.00 0.00 H new ATOM 0 HA ARG A 10 3.577 10.564 0.635 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.842 13.339 0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.887 12.344 -0.602 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.582 12.643 -1.049 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.197 13.025 0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.445 15.174 0.437 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.906 14.787 -1.209 1.00 0.00 H new ATOM 0 HE ARG A 10 1.145 14.646 -1.292 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.436 17.150 -0.246 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.334 18.473 -0.640 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.255 16.360 -1.783 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.256 18.028 -1.505 1.00 0.00 H new ATOM 148 N ALA A 11 5.655 9.779 2.373 1.00 0.00 N ATOM 149 CA ALA A 11 6.782 8.930 2.595 1.00 0.00 C ATOM 150 C ALA A 11 6.912 7.970 1.426 1.00 0.00 C ATOM 151 O ALA A 11 6.032 7.137 1.207 1.00 0.00 O ATOM 152 CB ALA A 11 6.654 8.212 3.936 1.00 0.00 C ATOM 0 H ALA A 11 4.905 9.627 3.048 1.00 0.00 H new ATOM 0 HA ALA A 11 7.697 9.520 2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.521 7.569 4.089 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.601 8.947 4.739 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.748 7.606 3.939 1.00 0.00 H new ATOM 158 N LEU A 12 7.995 8.122 0.673 1.00 0.00 N ATOM 159 CA LEU A 12 8.428 7.172 -0.334 1.00 0.00 C ATOM 160 C LEU A 12 9.047 5.997 0.417 1.00 0.00 C ATOM 161 O LEU A 12 10.172 6.094 0.906 1.00 0.00 O ATOM 162 CB LEU A 12 9.458 7.827 -1.274 1.00 0.00 C ATOM 163 CG LEU A 12 8.921 8.651 -2.468 1.00 0.00 C ATOM 164 CD1 LEU A 12 9.023 7.853 -3.777 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.485 9.177 -2.322 1.00 0.00 C ATOM 0 H LEU A 12 8.610 8.932 0.751 1.00 0.00 H new ATOM 0 HA LEU A 12 7.595 6.839 -0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.092 8.480 -0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.098 7.039 -1.671 1.00 0.00 H new ATOM 0 HG LEU A 12 9.566 9.529 -2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.639 8.455 -4.601 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.066 7.599 -3.968 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.437 6.938 -3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.211 9.740 -3.214 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.801 8.338 -2.198 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.423 9.828 -1.450 1.00 0.00 H new ATOM 177 N HIS A 13 8.301 4.901 0.546 1.00 0.00 N ATOM 178 CA HIS A 13 8.859 3.644 1.022 1.00 0.00 C ATOM 179 C HIS A 13 8.063 2.548 0.324 1.00 0.00 C ATOM 180 O HIS A 13 7.086 2.063 0.876 1.00 0.00 O ATOM 181 CB HIS A 13 8.800 3.588 2.563 1.00 0.00 C ATOM 182 CG HIS A 13 10.050 3.043 3.195 1.00 0.00 C ATOM 183 ND1 HIS A 13 10.287 1.744 3.586 1.00 0.00 N ATOM 184 CD2 HIS A 13 11.125 3.794 3.586 1.00 0.00 C ATOM 185 CE1 HIS A 13 11.458 1.729 4.243 1.00 0.00 C ATOM 186 NE2 HIS A 13 12.011 2.956 4.269 1.00 0.00 N ATOM 0 H HIS A 13 7.306 4.862 0.326 1.00 0.00 H new ATOM 0 HA HIS A 13 9.916 3.523 0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 13 8.616 4.591 2.948 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.953 2.971 2.863 1.00 0.00 H new ATOM 0 HD1 HIS A 13 9.684 0.941 3.409 1.00 0.00 H new ATOM 0 HD2 HIS A 13 11.264 4.849 3.400 1.00 0.00 H new ATOM 0 HE1 HIS A 13 11.897 0.850 4.691 1.00 0.00 H new ATOM 194 N ARG A 14 8.375 2.238 -0.940 1.00 0.00 N ATOM 195 CA ARG A 14 7.531 1.343 -1.731 1.00 0.00 C ATOM 196 C ARG A 14 7.429 -0.024 -1.045 1.00 0.00 C ATOM 197 O ARG A 14 8.453 -0.582 -0.663 1.00 0.00 O ATOM 198 CB ARG A 14 8.074 1.230 -3.164 1.00 0.00 C ATOM 199 CG ARG A 14 8.031 2.550 -3.954 1.00 0.00 C ATOM 200 CD ARG A 14 6.643 3.152 -4.124 1.00 0.00 C ATOM 201 NE ARG A 14 5.732 2.238 -4.838 1.00 0.00 N ATOM 202 CZ ARG A 14 4.622 2.566 -5.512 1.00 0.00 C ATOM 203 NH1 ARG A 14 4.244 3.841 -5.616 1.00 0.00 N ATOM 204 NH2 ARG A 14 3.883 1.610 -6.078 1.00 0.00 N ATOM 0 H ARG A 14 9.197 2.591 -1.430 1.00 0.00 H new ATOM 0 HA ARG A 14 6.524 1.755 -1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.104 0.875 -3.125 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.498 0.477 -3.702 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.667 3.278 -3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.460 2.379 -4.941 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.227 3.388 -3.145 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.719 4.091 -4.672 1.00 0.00 H new ATOM 0 HE ARG A 14 5.974 1.247 -4.816 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.802 4.575 -5.180 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.397 4.081 -6.131 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.164 0.633 -5.997 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.037 1.856 -6.592 1.00 0.00 H new ATOM 218 N VAL A 15 6.214 -0.570 -0.907 1.00 0.00 N ATOM 219 CA VAL A 15 5.978 -1.869 -0.269 1.00 0.00 C ATOM 220 C VAL A 15 5.036 -2.723 -1.083 1.00 0.00 C ATOM 221 O VAL A 15 4.315 -2.192 -1.910 1.00 0.00 O ATOM 222 CB VAL A 15 5.407 -1.768 1.149 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.152 -0.742 1.978 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.900 -1.459 1.233 1.00 0.00 C ATOM 0 H VAL A 15 5.361 -0.118 -1.238 1.00 0.00 H new ATOM 0 HA VAL A 15 6.966 -2.326 -0.211 1.00 0.00 H new ATOM 0 HB VAL A 15 5.548 -2.772 1.549 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.719 -0.698 2.977 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.202 -1.025 2.049 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.071 0.236 1.504 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.597 -1.409 2.279 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.697 -0.503 0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.339 -2.246 0.730 1.00 0.00 H new ATOM 234 N CYS A 16 4.935 -4.008 -0.762 1.00 0.00 N ATOM 235 CA CYS A 16 4.072 -4.950 -1.443 1.00 0.00 C ATOM 236 C CYS A 16 2.988 -5.472 -0.504 1.00 0.00 C ATOM 237 O CYS A 16 3.276 -5.809 0.641 1.00 0.00 O ATOM 238 CB CYS A 16 4.995 -6.011 -2.020 1.00 0.00 C ATOM 239 SG CYS A 16 4.232 -7.477 -2.714 1.00 0.00 S ATOM 0 H CYS A 16 5.467 -4.428 -0.000 1.00 0.00 H new ATOM 0 HA CYS A 16 3.503 -4.501 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.599 -5.545 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.679 -6.328 -1.232 1.00 0.00 H new ATOM 244 N GLY A 17 1.739 -5.508 -0.988 1.00 0.00 N ATOM 245 CA GLY A 17 0.633 -6.253 -0.395 1.00 0.00 C ATOM 246 C GLY A 17 0.469 -7.613 -1.081 1.00 0.00 C ATOM 247 O GLY A 17 1.000 -7.824 -2.169 1.00 0.00 O ATOM 0 H GLY A 17 1.468 -5.001 -1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.814 -6.397 0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.289 -5.680 -0.487 1.00 0.00 H new ATOM 251 N SER A 18 -0.290 -8.518 -0.447 1.00 0.00 N ATOM 252 CA SER A 18 -0.332 -9.962 -0.723 1.00 0.00 C ATOM 253 C SER A 18 -0.320 -10.402 -2.186 1.00 0.00 C ATOM 254 O SER A 18 0.377 -11.352 -2.529 1.00 0.00 O ATOM 255 CB SER A 18 -1.488 -10.620 0.045 1.00 0.00 C ATOM 256 OG SER A 18 -2.721 -10.611 -0.653 1.00 0.00 O ATOM 0 H SER A 18 -0.921 -8.251 0.308 1.00 0.00 H new ATOM 0 HA SER A 18 0.632 -10.319 -0.360 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.219 -11.651 0.273 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.617 -10.106 0.997 1.00 0.00 H new ATOM 0 HG SER A 18 -3.409 -11.046 -0.107 1.00 0.00 H new ATOM 262 N ASP A 19 -1.050 -9.687 -3.040 1.00 0.00 N ATOM 263 CA ASP A 19 -1.219 -9.975 -4.464 1.00 0.00 C ATOM 264 C ASP A 19 0.073 -9.756 -5.275 1.00 0.00 C ATOM 265 O ASP A 19 0.053 -9.874 -6.498 1.00 0.00 O ATOM 266 CB ASP A 19 -2.341 -9.063 -5.011 1.00 0.00 C ATOM 267 CG ASP A 19 -3.396 -9.772 -5.864 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.760 -10.917 -5.517 1.00 0.00 O ATOM 269 OD2 ASP A 19 -3.867 -9.114 -6.822 1.00 0.00 O ATOM 0 H ASP A 19 -1.562 -8.855 -2.746 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.478 -11.029 -4.570 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.840 -8.582 -4.169 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.886 -8.271 -5.607 1.00 0.00 H new ATOM 274 N GLY A 20 1.178 -9.343 -4.633 1.00 0.00 N ATOM 275 CA GLY A 20 2.302 -8.702 -5.320 1.00 0.00 C ATOM 276 C GLY A 20 2.057 -7.199 -5.553 1.00 0.00 C ATOM 277 O GLY A 20 2.898 -6.498 -6.124 1.00 0.00 O ATOM 0 H GLY A 20 1.313 -9.445 -3.627 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.209 -8.834 -4.731 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.469 -9.194 -6.278 1.00 0.00 H new ATOM 281 N ASN A 21 0.889 -6.701 -5.127 1.00 0.00 N ATOM 282 CA ASN A 21 0.364 -5.375 -5.379 1.00 0.00 C ATOM 283 C ASN A 21 1.178 -4.328 -4.607 1.00 0.00 C ATOM 284 O ASN A 21 0.996 -4.171 -3.398 1.00 0.00 O ATOM 285 CB ASN A 21 -1.133 -5.344 -5.023 1.00 0.00 C ATOM 286 CG ASN A 21 -1.885 -4.309 -5.847 1.00 0.00 C ATOM 287 OD1 ASN A 21 -1.555 -3.133 -5.831 1.00 0.00 O ATOM 288 ND2 ASN A 21 -2.901 -4.733 -6.591 1.00 0.00 N ATOM 0 H ASN A 21 0.252 -7.260 -4.560 1.00 0.00 H new ATOM 0 HA ASN A 21 0.457 -5.127 -6.436 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.568 -6.329 -5.191 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.251 -5.121 -3.963 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.424 -4.071 -7.165 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.158 -5.720 -6.588 1.00 0.00 H new ATOM 295 N THR A 22 2.184 -3.730 -5.251 1.00 0.00 N ATOM 296 CA THR A 22 3.011 -2.689 -4.661 1.00 0.00 C ATOM 297 C THR A 22 2.231 -1.379 -4.370 1.00 0.00 C ATOM 298 O THR A 22 1.444 -0.934 -5.205 1.00 0.00 O ATOM 299 CB THR A 22 4.318 -2.533 -5.461 1.00 0.00 C ATOM 300 OG1 THR A 22 4.947 -3.808 -5.546 1.00 0.00 O ATOM 301 CG2 THR A 22 5.309 -1.575 -4.780 1.00 0.00 C ATOM 0 H THR A 22 2.445 -3.963 -6.209 1.00 0.00 H new ATOM 0 HA THR A 22 3.313 -3.000 -3.661 1.00 0.00 H new ATOM 0 HB THR A 22 4.060 -2.128 -6.440 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.781 -3.728 -6.054 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.214 -1.499 -5.383 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.854 -0.589 -4.683 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.563 -1.957 -3.791 1.00 0.00 H new ATOM 309 N TYR A 23 2.548 -0.686 -3.267 1.00 0.00 N ATOM 310 CA TYR A 23 2.019 0.589 -2.787 1.00 0.00 C ATOM 311 C TYR A 23 3.172 1.538 -2.415 1.00 0.00 C ATOM 312 O TYR A 23 4.239 1.092 -1.998 1.00 0.00 O ATOM 313 CB TYR A 23 1.186 0.357 -1.510 1.00 0.00 C ATOM 314 CG TYR A 23 -0.152 -0.336 -1.686 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.206 -1.738 -1.761 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.344 0.413 -1.731 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.437 -2.396 -1.920 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.583 -0.237 -1.874 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.636 -1.646 -1.982 1.00 0.00 C ATOM 320 OH TYR A 23 -3.837 -2.273 -2.139 1.00 0.00 O ATOM 0 H TYR A 23 3.255 -1.046 -2.626 1.00 0.00 H new ATOM 0 HA TYR A 23 1.409 1.023 -3.579 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.785 -0.231 -0.815 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.009 1.324 -1.039 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.705 -2.314 -1.696 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.306 1.490 -1.655 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.469 -3.473 -1.995 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.495 0.341 -1.901 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.554 -1.606 -2.160 1.00 0.00 H new ATOM 330 N SER A 24 2.918 2.848 -2.486 1.00 0.00 N ATOM 331 CA SER A 24 3.717 3.995 -2.070 1.00 0.00 C ATOM 332 C SER A 24 4.367 3.900 -0.679 1.00 0.00 C ATOM 333 O SER A 24 5.508 4.343 -0.531 1.00 0.00 O ATOM 334 CB SER A 24 2.816 5.233 -2.158 1.00 0.00 C ATOM 335 OG SER A 24 2.129 5.242 -3.401 1.00 0.00 O ATOM 0 H SER A 24 2.035 3.163 -2.888 1.00 0.00 H new ATOM 0 HA SER A 24 4.572 4.044 -2.744 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.100 5.232 -1.336 1.00 0.00 H new ATOM 0 HB3 SER A 24 3.415 6.138 -2.057 1.00 0.00 H new ATOM 0 HG SER A 24 1.554 6.034 -3.451 1.00 0.00 H new ATOM 341 N ASN A 25 3.653 3.360 0.321 1.00 0.00 N ATOM 342 CA ASN A 25 4.109 3.127 1.692 1.00 0.00 C ATOM 343 C ASN A 25 3.149 2.145 2.376 1.00 0.00 C ATOM 344 O ASN A 25 2.013 1.996 1.915 1.00 0.00 O ATOM 345 CB ASN A 25 4.293 4.447 2.474 1.00 0.00 C ATOM 346 CG ASN A 25 3.130 5.427 2.456 1.00 0.00 C ATOM 347 OD1 ASN A 25 2.017 5.097 2.859 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.419 6.663 2.066 1.00 0.00 N ATOM 0 H ASN A 25 2.688 3.059 0.182 1.00 0.00 H new ATOM 0 HA ASN A 25 5.100 2.675 1.674 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.510 4.198 3.513 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.171 4.956 2.078 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.701 7.387 2.093 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.359 6.888 1.739 1.00 0.00 H new ATOM 355 N PRO A 26 3.565 1.446 3.457 1.00 0.00 N ATOM 356 CA PRO A 26 2.714 0.438 4.090 1.00 0.00 C ATOM 357 C PRO A 26 1.549 1.075 4.840 1.00 0.00 C ATOM 358 O PRO A 26 0.526 0.425 5.063 1.00 0.00 O ATOM 359 CB PRO A 26 3.622 -0.354 5.034 1.00 0.00 C ATOM 360 CG PRO A 26 4.739 0.623 5.384 1.00 0.00 C ATOM 361 CD PRO A 26 4.826 1.571 4.187 1.00 0.00 C ATOM 0 HA PRO A 26 2.260 -0.213 3.343 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.084 -0.680 5.924 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.013 -1.250 4.552 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.515 1.166 6.302 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.683 0.102 5.544 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.981 2.598 4.518 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.670 1.311 3.548 1.00 0.00 H new ATOM 369 N CYS A 27 1.672 2.364 5.170 1.00 0.00 N ATOM 370 CA CYS A 27 0.580 3.118 5.733 1.00 0.00 C ATOM 371 C CYS A 27 -0.574 3.133 4.735 1.00 0.00 C ATOM 372 O CYS A 27 -1.696 2.850 5.122 1.00 0.00 O ATOM 373 CB CYS A 27 1.036 4.533 6.078 1.00 0.00 C ATOM 374 SG CYS A 27 -0.059 5.257 7.320 1.00 0.00 S ATOM 0 H CYS A 27 2.532 2.900 5.050 1.00 0.00 H new ATOM 0 HA CYS A 27 0.241 2.651 6.658 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.059 4.512 6.453 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.038 5.151 5.180 1.00 0.00 H new ATOM 379 N MET A 28 -0.315 3.413 3.454 1.00 0.00 N ATOM 380 CA MET A 28 -1.344 3.398 2.420 1.00 0.00 C ATOM 381 C MET A 28 -1.968 2.015 2.202 1.00 0.00 C ATOM 382 O MET A 28 -3.156 1.947 1.898 1.00 0.00 O ATOM 383 CB MET A 28 -0.746 3.926 1.111 1.00 0.00 C ATOM 384 CG MET A 28 -0.832 5.452 1.022 1.00 0.00 C ATOM 385 SD MET A 28 -2.210 6.055 0.010 1.00 0.00 S ATOM 386 CE MET A 28 -1.604 5.567 -1.628 1.00 0.00 C ATOM 0 H MET A 28 0.614 3.656 3.109 1.00 0.00 H new ATOM 0 HA MET A 28 -2.155 4.043 2.759 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.296 3.616 1.036 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.272 3.482 0.266 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.928 5.860 2.028 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.102 5.835 0.611 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.131 6.135 -2.395 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.535 5.770 -1.696 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.781 4.502 -1.779 1.00 0.00 H new ATOM 396 N LEU A 29 -1.216 0.920 2.375 1.00 0.00 N ATOM 397 CA LEU A 29 -1.774 -0.437 2.339 1.00 0.00 C ATOM 398 C LEU A 29 -2.787 -0.583 3.452 1.00 0.00 C ATOM 399 O LEU A 29 -3.957 -0.832 3.194 1.00 0.00 O ATOM 400 CB LEU A 29 -0.640 -1.464 2.428 1.00 0.00 C ATOM 401 CG LEU A 29 -0.847 -2.941 2.710 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.450 -3.710 2.426 1.00 0.00 C ATOM 403 CD2 LEU A 29 -1.371 -3.311 4.105 1.00 0.00 C ATOM 0 H LEU A 29 -0.210 0.950 2.543 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.292 -0.619 1.397 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.105 -1.408 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.039 -1.100 3.199 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.652 -3.231 2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.297 -4.770 2.630 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.730 -3.578 1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.246 -3.329 3.065 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.475 -4.393 4.179 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.669 -2.962 4.862 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.341 -2.841 4.266 1.00 0.00 H new ATOM 415 N THR A 30 -2.356 -0.428 4.694 1.00 0.00 N ATOM 416 CA THR A 30 -3.313 -0.588 5.790 1.00 0.00 C ATOM 417 C THR A 30 -4.453 0.435 5.673 1.00 0.00 C ATOM 418 O THR A 30 -5.592 0.094 6.002 1.00 0.00 O ATOM 419 CB THR A 30 -2.620 -0.562 7.147 1.00 0.00 C ATOM 420 OG1 THR A 30 -3.359 -1.294 8.102 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.371 0.845 7.655 1.00 0.00 C ATOM 0 H THR A 30 -1.399 -0.203 4.967 1.00 0.00 H new ATOM 0 HA THR A 30 -3.769 -1.575 5.708 1.00 0.00 H new ATOM 0 HB THR A 30 -1.647 -1.031 7.003 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.896 -1.266 8.965 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.875 0.799 8.625 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.737 1.380 6.948 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.322 1.368 7.758 1.00 0.00 H new ATOM 429 N CYS A 31 -4.169 1.646 5.153 1.00 0.00 N ATOM 430 CA CYS A 31 -5.168 2.666 4.929 1.00 0.00 C ATOM 431 C CYS A 31 -6.232 2.061 4.025 1.00 0.00 C ATOM 432 O CYS A 31 -7.344 1.842 4.482 1.00 0.00 O ATOM 433 CB CYS A 31 -4.584 4.009 4.405 1.00 0.00 C ATOM 434 SG CYS A 31 -4.794 4.537 2.668 1.00 0.00 S ATOM 0 H CYS A 31 -3.228 1.929 4.880 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.617 2.959 5.878 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.003 4.799 5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.512 3.984 4.600 1.00 0.00 H new ATOM 439 N ALA A 32 -5.850 1.671 2.808 1.00 0.00 N ATOM 440 CA ALA A 32 -6.645 0.948 1.837 1.00 0.00 C ATOM 441 C ALA A 32 -7.418 -0.186 2.483 1.00 0.00 C ATOM 442 O ALA A 32 -8.613 -0.341 2.249 1.00 0.00 O ATOM 443 CB ALA A 32 -5.749 0.414 0.731 1.00 0.00 C ATOM 0 H ALA A 32 -4.912 1.870 2.459 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.371 1.641 1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.353 -0.129 0.004 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.246 1.245 0.237 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.005 -0.258 1.158 1.00 0.00 H new ATOM 449 N LYS A 33 -6.704 -1.042 3.213 1.00 0.00 N ATOM 450 CA LYS A 33 -7.248 -2.231 3.850 1.00 0.00 C ATOM 451 C LYS A 33 -8.492 -1.865 4.645 1.00 0.00 C ATOM 452 O LYS A 33 -9.584 -2.346 4.334 1.00 0.00 O ATOM 453 CB LYS A 33 -6.184 -2.949 4.690 1.00 0.00 C ATOM 454 CG LYS A 33 -6.686 -4.349 5.010 1.00 0.00 C ATOM 455 CD LYS A 33 -5.607 -5.170 5.681 1.00 0.00 C ATOM 456 CE LYS A 33 -6.241 -6.396 6.347 1.00 0.00 C ATOM 457 NZ LYS A 33 -7.009 -6.115 7.579 1.00 0.00 N ATOM 0 H LYS A 33 -5.705 -0.920 3.379 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.550 -2.945 3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.242 -3.000 4.145 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.991 -2.396 5.609 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.558 -4.287 5.660 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.007 -4.843 4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.864 -5.484 4.947 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.085 -4.567 6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.902 -6.879 5.628 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.452 -7.110 6.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.269 -7.011 8.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.427 -5.549 8.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.872 -5.587 7.337 1.00 0.00 H new ATOM 471 N HIS A 34 -8.312 -0.986 5.634 1.00 0.00 N ATOM 472 CA HIS A 34 -9.391 -0.474 6.465 1.00 0.00 C ATOM 473 C HIS A 34 -10.334 0.454 5.695 1.00 0.00 C ATOM 474 O HIS A 34 -11.436 0.709 6.181 1.00 0.00 O ATOM 475 CB HIS A 34 -8.800 0.244 7.693 1.00 0.00 C ATOM 476 CG HIS A 34 -9.178 -0.400 9.004 1.00 0.00 C ATOM 477 ND1 HIS A 34 -9.606 0.262 10.133 1.00 0.00 N ATOM 478 CD2 HIS A 34 -9.168 -1.740 9.289 1.00 0.00 C ATOM 479 CE1 HIS A 34 -9.854 -0.667 11.074 1.00 0.00 C ATOM 480 NE2 HIS A 34 -9.603 -1.900 10.606 1.00 0.00 N ATOM 0 H HIS A 34 -7.397 -0.608 5.879 1.00 0.00 H new ATOM 0 HA HIS A 34 -9.991 -1.323 6.791 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.714 0.262 7.606 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.137 1.281 7.696 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -8.876 -2.532 8.615 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -10.207 -0.450 12.071 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -9.709 -2.779 11.112 1.00 0.00 H new ATOM 488 N GLU A 35 -9.922 0.971 4.531 1.00 0.00 N ATOM 489 CA GLU A 35 -10.769 1.860 3.741 1.00 0.00 C ATOM 490 C GLU A 35 -11.801 1.053 2.946 1.00 0.00 C ATOM 491 O GLU A 35 -12.982 1.385 2.949 1.00 0.00 O ATOM 492 CB GLU A 35 -9.921 2.798 2.872 1.00 0.00 C ATOM 493 CG GLU A 35 -10.640 4.084 2.464 1.00 0.00 C ATOM 494 CD GLU A 35 -11.465 3.954 1.181 1.00 0.00 C ATOM 495 OE1 GLU A 35 -10.883 3.530 0.159 1.00 0.00 O ATOM 496 OE2 GLU A 35 -12.657 4.326 1.239 1.00 0.00 O ATOM 0 H GLU A 35 -9.007 0.787 4.119 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.335 2.506 4.412 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.012 3.058 3.415 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.613 2.265 1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.297 4.395 3.277 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.902 4.875 2.331 1.00 0.00 H new ATOM 503 N GLY A 36 -11.374 -0.040 2.317 1.00 0.00 N ATOM 504 CA GLY A 36 -12.251 -0.865 1.504 1.00 0.00 C ATOM 505 C GLY A 36 -11.586 -2.117 0.944 1.00 0.00 C ATOM 506 O GLY A 36 -12.134 -2.694 0.007 1.00 0.00 O ATOM 0 H GLY A 36 -10.411 -0.374 2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.112 -1.161 2.103 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.630 -0.267 0.676 1.00 0.00 H new ATOM 510 N ASN A 37 -10.437 -2.557 1.478 1.00 0.00 N ATOM 511 CA ASN A 37 -9.719 -3.714 0.952 1.00 0.00 C ATOM 512 C ASN A 37 -9.597 -4.776 2.046 1.00 0.00 C ATOM 513 O ASN A 37 -8.486 -5.087 2.442 1.00 0.00 O ATOM 514 CB ASN A 37 -8.350 -3.290 0.360 1.00 0.00 C ATOM 515 CG ASN A 37 -7.850 -4.279 -0.680 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.256 -5.435 -0.723 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.927 -3.851 -1.531 1.00 0.00 N ATOM 0 H ASN A 37 -9.986 -2.120 2.282 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.278 -4.156 0.127 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.441 -2.303 -0.093 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.618 -3.207 1.163 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.546 -4.486 -2.232 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.598 -2.887 -1.484 1.00 0.00 H new ATOM 524 N PRO A 38 -10.682 -5.375 2.566 1.00 0.00 N ATOM 525 CA PRO A 38 -10.592 -6.310 3.692 1.00 0.00 C ATOM 526 C PRO A 38 -9.718 -7.540 3.384 1.00 0.00 C ATOM 527 O PRO A 38 -9.190 -8.160 4.306 1.00 0.00 O ATOM 528 CB PRO A 38 -12.043 -6.702 4.007 1.00 0.00 C ATOM 529 CG PRO A 38 -12.766 -6.481 2.678 1.00 0.00 C ATOM 530 CD PRO A 38 -12.060 -5.245 2.124 1.00 0.00 C ATOM 0 HA PRO A 38 -10.101 -5.844 4.546 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.117 -7.738 4.337 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.463 -6.084 4.801 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.666 -7.339 2.013 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.833 -6.310 2.819 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.125 -5.207 1.037 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.512 -4.328 2.503 1.00 0.00 H new ATOM 538 N ASP A 39 -9.552 -7.851 2.094 1.00 0.00 N ATOM 539 CA ASP A 39 -8.753 -8.931 1.523 1.00 0.00 C ATOM 540 C ASP A 39 -7.253 -8.644 1.526 1.00 0.00 C ATOM 541 O ASP A 39 -6.443 -9.567 1.483 1.00 0.00 O ATOM 542 CB ASP A 39 -9.165 -9.074 0.053 1.00 0.00 C ATOM 543 CG ASP A 39 -9.371 -10.534 -0.357 1.00 0.00 C ATOM 544 OD1 ASP A 39 -10.190 -11.202 0.313 1.00 0.00 O ATOM 545 OD2 ASP A 39 -8.736 -10.955 -1.349 1.00 0.00 O ATOM 0 H ASP A 39 -10.013 -7.306 1.365 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.930 -9.821 2.126 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -10.087 -8.518 -0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.400 -8.626 -0.581 1.00 0.00 H new ATOM 550 N LEU A 40 -6.878 -7.357 1.510 1.00 0.00 N ATOM 551 CA LEU A 40 -5.490 -6.942 1.592 1.00 0.00 C ATOM 552 C LEU A 40 -5.006 -7.340 2.965 1.00 0.00 C ATOM 553 O LEU A 40 -5.800 -7.452 3.889 1.00 0.00 O ATOM 554 CB LEU A 40 -5.403 -5.439 1.279 1.00 0.00 C ATOM 555 CG LEU A 40 -4.216 -4.624 1.795 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.857 -5.149 1.360 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.355 -3.157 1.343 1.00 0.00 C ATOM 0 H LEU A 40 -7.537 -6.582 1.439 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.839 -7.423 0.862 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.425 -5.331 0.195 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.310 -4.973 1.665 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.249 -4.711 2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.073 -4.512 1.770 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.726 -6.167 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.796 -5.144 0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.507 -2.580 1.713 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.377 -3.112 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.279 -2.739 1.742 1.00 0.00 H new ATOM 569 N VAL A 41 -3.707 -7.549 3.108 1.00 0.00 N ATOM 570 CA VAL A 41 -3.015 -7.867 4.334 1.00 0.00 C ATOM 571 C VAL A 41 -1.588 -7.329 4.247 1.00 0.00 C ATOM 572 O VAL A 41 -1.002 -7.295 3.157 1.00 0.00 O ATOM 573 CB VAL A 41 -3.066 -9.385 4.569 1.00 0.00 C ATOM 574 CG1 VAL A 41 -4.485 -9.888 4.833 1.00 0.00 C ATOM 575 CG2 VAL A 41 -2.554 -10.176 3.359 1.00 0.00 C ATOM 0 H VAL A 41 -3.070 -7.496 2.313 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.495 -7.395 5.191 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.431 -9.547 5.440 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.465 -10.966 4.992 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.886 -9.397 5.720 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.117 -9.660 3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.609 -11.243 3.572 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.169 -9.948 2.488 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.519 -9.900 3.155 1.00 0.00 H new ATOM 585 N GLN A 42 -1.024 -6.928 5.391 1.00 0.00 N ATOM 586 CA GLN A 42 0.383 -6.579 5.498 1.00 0.00 C ATOM 587 C GLN A 42 1.178 -7.887 5.485 1.00 0.00 C ATOM 588 O GLN A 42 1.497 -8.438 6.536 1.00 0.00 O ATOM 589 CB GLN A 42 0.641 -5.734 6.758 1.00 0.00 C ATOM 590 CG GLN A 42 2.064 -5.141 6.785 1.00 0.00 C ATOM 591 CD GLN A 42 2.198 -3.899 5.902 1.00 0.00 C ATOM 592 OE1 GLN A 42 1.515 -2.905 6.114 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.065 -3.892 4.899 1.00 0.00 N ATOM 0 H GLN A 42 -1.538 -6.838 6.267 1.00 0.00 H new ATOM 0 HA GLN A 42 0.702 -5.959 4.660 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -0.088 -4.925 6.806 1.00 0.00 H new ATOM 0 HB3 GLN A 42 0.490 -6.351 7.644 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.327 -4.884 7.811 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.776 -5.897 6.453 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.638 -4.715 4.715 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.159 -3.063 4.312 1.00 0.00 H new ATOM 602 N VAL A 43 1.477 -8.386 4.283 1.00 0.00 N ATOM 603 CA VAL A 43 2.430 -9.454 4.052 1.00 0.00 C ATOM 604 C VAL A 43 3.769 -9.097 4.678 1.00 0.00 C ATOM 605 O VAL A 43 4.254 -9.821 5.542 1.00 0.00 O ATOM 606 CB VAL A 43 2.569 -9.824 2.556 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.537 -10.849 2.103 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.341 -8.619 1.630 1.00 0.00 C ATOM 0 H VAL A 43 1.046 -8.043 3.425 1.00 0.00 H new ATOM 0 HA VAL A 43 2.046 -10.351 4.537 1.00 0.00 H new ATOM 0 HB VAL A 43 3.585 -10.213 2.482 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.683 -11.070 1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.653 -11.764 2.684 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.535 -10.448 2.255 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.450 -8.932 0.592 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.337 -8.225 1.787 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.074 -7.844 1.854 1.00 0.00 H new ATOM 618 N HIS A 44 4.345 -7.972 4.240 1.00 0.00 N ATOM 619 CA HIS A 44 5.596 -7.418 4.736 1.00 0.00 C ATOM 620 C HIS A 44 5.792 -6.008 4.154 1.00 0.00 C ATOM 621 O HIS A 44 4.861 -5.464 3.558 1.00 0.00 O ATOM 622 CB HIS A 44 6.776 -8.368 4.453 1.00 0.00 C ATOM 623 CG HIS A 44 7.283 -8.472 3.035 1.00 0.00 C ATOM 624 ND1 HIS A 44 6.571 -8.285 1.869 1.00 0.00 N ATOM 625 CD2 HIS A 44 8.572 -8.780 2.688 1.00 0.00 C ATOM 626 CE1 HIS A 44 7.430 -8.461 0.847 1.00 0.00 C ATOM 627 NE2 HIS A 44 8.652 -8.792 1.294 1.00 0.00 N ATOM 0 H HIS A 44 3.931 -7.405 3.501 1.00 0.00 H new ATOM 0 HA HIS A 44 5.556 -7.322 5.821 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.610 -8.060 5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.484 -9.367 4.777 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.384 -8.979 3.372 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.170 -8.350 -0.195 1.00 0.00 H new ATOM 0 HE2 HIS A 44 9.473 -9.009 0.729 1.00 0.00 H new ATOM 635 N GLU A 45 6.955 -5.399 4.391 1.00 0.00 N ATOM 636 CA GLU A 45 7.434 -4.151 3.792 1.00 0.00 C ATOM 637 C GLU A 45 8.126 -4.446 2.444 1.00 0.00 C ATOM 638 O GLU A 45 8.202 -5.607 2.055 1.00 0.00 O ATOM 639 CB GLU A 45 8.416 -3.513 4.796 1.00 0.00 C ATOM 640 CG GLU A 45 8.189 -2.017 5.042 1.00 0.00 C ATOM 641 CD GLU A 45 9.312 -1.179 4.440 1.00 0.00 C ATOM 642 OE1 GLU A 45 10.345 -1.007 5.124 1.00 0.00 O ATOM 643 OE2 GLU A 45 9.120 -0.692 3.301 1.00 0.00 O ATOM 0 H GLU A 45 7.631 -5.789 5.048 1.00 0.00 H new ATOM 0 HA GLU A 45 6.610 -3.467 3.589 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.338 -4.041 5.747 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.433 -3.659 4.433 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.235 -1.716 4.609 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.126 -1.828 6.114 1.00 0.00 H new ATOM 650 N GLY A 46 8.688 -3.436 1.760 1.00 0.00 N ATOM 651 CA GLY A 46 9.523 -3.638 0.567 1.00 0.00 C ATOM 652 C GLY A 46 8.723 -3.975 -0.705 1.00 0.00 C ATOM 653 O GLY A 46 7.700 -4.660 -0.628 1.00 0.00 O ATOM 0 H GLY A 46 8.575 -2.456 2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.108 -2.736 0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.231 -4.443 0.763 1.00 0.00 H new ATOM 657 N PRO A 47 9.115 -3.465 -1.888 1.00 0.00 N ATOM 658 CA PRO A 47 8.283 -3.548 -3.081 1.00 0.00 C ATOM 659 C PRO A 47 8.435 -4.896 -3.785 1.00 0.00 C ATOM 660 O PRO A 47 9.514 -5.489 -3.786 1.00 0.00 O ATOM 661 CB PRO A 47 8.756 -2.396 -3.954 1.00 0.00 C ATOM 662 CG PRO A 47 10.247 -2.290 -3.643 1.00 0.00 C ATOM 663 CD PRO A 47 10.313 -2.680 -2.166 1.00 0.00 C ATOM 0 HA PRO A 47 7.221 -3.475 -2.848 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.581 -2.597 -5.011 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.231 -1.471 -3.715 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.839 -2.961 -4.265 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.625 -1.282 -3.813 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.213 -3.259 -1.958 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.351 -1.794 -1.533 1.00 0.00 H new ATOM 671 N CYS A 48 7.338 -5.376 -4.381 1.00 0.00 N ATOM 672 CA CYS A 48 7.358 -6.566 -5.225 1.00 0.00 C ATOM 673 C CYS A 48 7.715 -6.199 -6.661 1.00 0.00 C ATOM 674 O CYS A 48 8.349 -6.998 -7.347 1.00 0.00 O ATOM 675 CB CYS A 48 6.022 -7.312 -5.165 1.00 0.00 C ATOM 676 SG CYS A 48 5.802 -8.335 -3.680 1.00 0.00 S ATOM 0 H CYS A 48 6.416 -4.949 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 48 8.127 -7.237 -4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.211 -6.585 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.935 -7.948 -6.046 1.00 0.00 H new