USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=10 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+ -95:sc= 0.953 (180deg=0.125) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 ASN : amide:sc= 1.15 K(o=1.2,f=-0.016) USER MOD Single : A 13 HIS : no HE2:sc= 1.27 K(o=1.3,f=-4.3!) USER MOD Single : A 18 SER OG : rot -66:sc= 1.2 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0192 USER MOD Single : A 25 ASN : amide:sc= 1.57 K(o=1.6,f=-4.3!) USER MOD Single : A 28 MET CE :methyl 168:sc= -0.0114 (180deg=-0.188) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -165:sc=-0.00114 (180deg=-0.0888) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.00037) USER MOD Single : A 37 ASN : amide:sc=-0.00208 K(o=-0.0021,f=-1) USER MOD Single : A 42 GLN : amide:sc= -0.635 K(o=-0.63,f=-4.2!) USER MOD Single : A 44 HIS : no HE2:sc= 0.186 K(o=0.19,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -15.295 5.631 5.366 1.00 0.00 N ATOM 2 CA PHE A 1 -13.974 5.164 4.909 1.00 0.00 C ATOM 3 C PHE A 1 -13.482 6.186 3.897 1.00 0.00 C ATOM 4 O PHE A 1 -14.112 6.294 2.853 1.00 0.00 O ATOM 5 CB PHE A 1 -14.057 3.752 4.312 1.00 0.00 C ATOM 6 CG PHE A 1 -15.341 2.988 4.587 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.543 2.350 5.826 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.350 2.946 3.604 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.755 1.686 6.085 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.559 2.278 3.864 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.764 1.653 5.107 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.185 6.179 6.243 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.723 6.233 4.634 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.910 4.812 5.544 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.274 5.086 5.741 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.926 3.827 3.232 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.220 3.167 4.695 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.767 2.371 6.577 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.194 3.428 2.650 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -16.911 1.200 7.037 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.331 2.245 3.109 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.697 1.148 5.310 1.00 0.00 H new ATOM 23 N GLN A 2 -12.468 6.990 4.263 1.00 0.00 N ATOM 24 CA GLN A 2 -11.474 7.597 3.373 1.00 0.00 C ATOM 25 C GLN A 2 -10.458 8.361 4.234 1.00 0.00 C ATOM 26 O GLN A 2 -9.385 7.851 4.561 1.00 0.00 O ATOM 27 CB GLN A 2 -12.084 8.468 2.255 1.00 0.00 C ATOM 28 CG GLN A 2 -10.998 8.827 1.241 1.00 0.00 C ATOM 29 CD GLN A 2 -11.603 9.490 0.010 1.00 0.00 C ATOM 30 OE1 GLN A 2 -11.601 10.708 -0.122 1.00 0.00 O ATOM 31 NE2 GLN A 2 -12.151 8.693 -0.898 1.00 0.00 N ATOM 0 H GLN A 2 -12.316 7.244 5.239 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.968 6.800 2.828 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.894 7.931 1.762 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.515 9.375 2.680 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.272 9.498 1.701 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.458 7.927 0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.139 7.682 -0.763 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.585 9.091 -1.731 1.00 0.00 H new ATOM 40 N GLY A 3 -10.844 9.570 4.655 1.00 0.00 N ATOM 41 CA GLY A 3 -10.064 10.501 5.465 1.00 0.00 C ATOM 42 C GLY A 3 -10.086 10.098 6.935 1.00 0.00 C ATOM 43 O GLY A 3 -10.629 10.812 7.777 1.00 0.00 O ATOM 0 H GLY A 3 -11.765 9.943 4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -9.035 10.526 5.107 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.465 11.509 5.355 1.00 0.00 H new ATOM 47 N ASN A 4 -9.556 8.909 7.215 1.00 0.00 N ATOM 48 CA ASN A 4 -9.265 8.368 8.538 1.00 0.00 C ATOM 49 C ASN A 4 -8.217 7.264 8.363 1.00 0.00 C ATOM 50 O ASN A 4 -7.147 7.384 8.952 1.00 0.00 O ATOM 51 CB ASN A 4 -10.539 7.871 9.260 1.00 0.00 C ATOM 52 CG ASN A 4 -10.846 8.684 10.515 1.00 0.00 C ATOM 53 OD1 ASN A 4 -11.026 8.126 11.590 1.00 0.00 O ATOM 54 ND2 ASN A 4 -10.938 10.001 10.400 1.00 0.00 N ATOM 0 H ASN A 4 -9.302 8.256 6.474 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.869 9.151 9.185 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.387 7.927 8.577 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.416 6.822 9.530 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -11.163 10.570 11.216 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -10.784 10.446 9.495 1.00 0.00 H new ATOM 61 N PRO A 5 -8.443 6.235 7.512 1.00 0.00 N ATOM 62 CA PRO A 5 -7.355 5.371 7.074 1.00 0.00 C ATOM 63 C PRO A 5 -6.276 6.157 6.315 1.00 0.00 C ATOM 64 O PRO A 5 -5.095 6.025 6.634 1.00 0.00 O ATOM 65 CB PRO A 5 -8.008 4.277 6.228 1.00 0.00 C ATOM 66 CG PRO A 5 -9.381 4.783 5.848 1.00 0.00 C ATOM 67 CD PRO A 5 -9.719 5.754 6.981 1.00 0.00 C ATOM 0 HA PRO A 5 -6.823 4.931 7.917 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.413 4.068 5.339 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.081 3.345 6.789 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.373 5.282 4.879 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.106 3.972 5.783 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.323 6.583 6.614 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.299 5.256 7.758 1.00 0.00 H new ATOM 75 N CYS A 6 -6.651 6.971 5.318 1.00 0.00 N ATOM 76 CA CYS A 6 -5.689 7.753 4.547 1.00 0.00 C ATOM 77 C CYS A 6 -5.517 9.119 5.197 1.00 0.00 C ATOM 78 O CYS A 6 -6.187 10.085 4.834 1.00 0.00 O ATOM 79 CB CYS A 6 -6.091 7.855 3.072 1.00 0.00 C ATOM 80 SG CYS A 6 -5.477 6.493 2.046 1.00 0.00 S ATOM 0 H CYS A 6 -7.621 7.102 5.030 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.726 7.243 4.556 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.178 7.886 3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.719 8.797 2.669 1.00 0.00 H new ATOM 85 N GLU A 7 -4.595 9.180 6.158 1.00 0.00 N ATOM 86 CA GLU A 7 -4.244 10.390 6.893 1.00 0.00 C ATOM 87 C GLU A 7 -2.718 10.400 7.114 1.00 0.00 C ATOM 88 O GLU A 7 -2.230 10.559 8.230 1.00 0.00 O ATOM 89 CB GLU A 7 -5.105 10.432 8.172 1.00 0.00 C ATOM 90 CG GLU A 7 -5.337 11.863 8.676 1.00 0.00 C ATOM 91 CD GLU A 7 -6.394 11.907 9.788 1.00 0.00 C ATOM 92 OE1 GLU A 7 -7.551 11.518 9.503 1.00 0.00 O ATOM 93 OE2 GLU A 7 -6.039 12.350 10.903 1.00 0.00 O ATOM 0 H GLU A 7 -4.058 8.365 6.453 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.465 11.310 6.351 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.067 9.959 7.974 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.618 9.849 8.954 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.399 12.274 9.049 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.655 12.494 7.846 1.00 0.00 H new ATOM 100 N CYS A 8 -1.959 10.151 6.034 1.00 0.00 N ATOM 101 CA CYS A 8 -0.543 9.782 6.064 1.00 0.00 C ATOM 102 C CYS A 8 0.271 10.512 4.981 1.00 0.00 C ATOM 103 O CYS A 8 -0.319 11.062 4.049 1.00 0.00 O ATOM 104 CB CYS A 8 -0.444 8.260 5.884 1.00 0.00 C ATOM 105 SG CYS A 8 0.098 7.381 7.364 1.00 0.00 S ATOM 0 H CYS A 8 -2.332 10.204 5.086 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.117 10.083 7.021 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.418 7.876 5.582 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.250 8.045 5.071 1.00 0.00 H new ATOM 110 N PRO A 9 1.617 10.519 5.075 1.00 0.00 N ATOM 111 CA PRO A 9 2.474 11.260 4.159 1.00 0.00 C ATOM 112 C PRO A 9 2.737 10.488 2.860 1.00 0.00 C ATOM 113 O PRO A 9 2.538 9.274 2.765 1.00 0.00 O ATOM 114 CB PRO A 9 3.776 11.466 4.942 1.00 0.00 C ATOM 115 CG PRO A 9 3.889 10.173 5.746 1.00 0.00 C ATOM 116 CD PRO A 9 2.434 9.856 6.089 1.00 0.00 C ATOM 0 HA PRO A 9 2.012 12.197 3.847 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.630 11.607 4.279 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.726 12.342 5.588 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.350 9.375 5.164 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.496 10.306 6.642 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.260 8.780 6.085 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.183 10.216 7.087 1.00 0.00 H new ATOM 124 N ARG A 10 3.310 11.186 1.873 1.00 0.00 N ATOM 125 CA ARG A 10 3.822 10.589 0.638 1.00 0.00 C ATOM 126 C ARG A 10 5.258 10.077 0.829 1.00 0.00 C ATOM 127 O ARG A 10 6.122 10.317 -0.009 1.00 0.00 O ATOM 128 CB ARG A 10 3.705 11.590 -0.527 1.00 0.00 C ATOM 129 CG ARG A 10 2.255 12.037 -0.787 1.00 0.00 C ATOM 130 CD ARG A 10 2.113 12.783 -2.119 1.00 0.00 C ATOM 131 NE ARG A 10 2.899 14.031 -2.153 1.00 0.00 N ATOM 132 CZ ARG A 10 3.167 14.764 -3.245 1.00 0.00 C ATOM 133 NH1 ARG A 10 2.693 14.402 -4.439 1.00 0.00 N ATOM 134 NH2 ARG A 10 3.915 15.863 -3.140 1.00 0.00 N ATOM 0 H ARG A 10 3.432 12.198 1.912 1.00 0.00 H new ATOM 0 HA ARG A 10 3.212 9.722 0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.317 12.466 -0.310 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.108 11.136 -1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.602 11.164 -0.789 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.923 12.682 0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.434 12.132 -2.932 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.062 13.014 -2.292 1.00 0.00 H new ATOM 0 HE ARG A 10 3.273 14.368 -1.266 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.122 13.562 -4.527 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.902 14.966 -5.263 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.282 16.145 -2.231 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.120 16.422 -3.969 1.00 0.00 H new ATOM 148 N ALA A 11 5.526 9.397 1.945 1.00 0.00 N ATOM 149 CA ALA A 11 6.766 8.706 2.221 1.00 0.00 C ATOM 150 C ALA A 11 6.963 7.575 1.206 1.00 0.00 C ATOM 151 O ALA A 11 6.003 6.856 0.945 1.00 0.00 O ATOM 152 CB ALA A 11 6.726 8.185 3.665 1.00 0.00 C ATOM 0 H ALA A 11 4.851 9.315 2.706 1.00 0.00 H new ATOM 0 HA ALA A 11 7.616 9.381 2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.655 7.661 3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.608 9.024 4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.886 7.500 3.782 1.00 0.00 H new ATOM 158 N LEU A 12 8.170 7.424 0.643 1.00 0.00 N ATOM 159 CA LEU A 12 8.548 6.485 -0.422 1.00 0.00 C ATOM 160 C LEU A 12 8.950 5.079 0.087 1.00 0.00 C ATOM 161 O LEU A 12 9.905 4.457 -0.408 1.00 0.00 O ATOM 162 CB LEU A 12 9.688 7.176 -1.204 1.00 0.00 C ATOM 163 CG LEU A 12 9.252 8.084 -2.368 1.00 0.00 C ATOM 164 CD1 LEU A 12 8.865 7.252 -3.599 1.00 0.00 C ATOM 165 CD2 LEU A 12 8.128 9.071 -2.047 1.00 0.00 C ATOM 0 H LEU A 12 8.962 7.994 0.940 1.00 0.00 H new ATOM 0 HA LEU A 12 7.688 6.278 -1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.273 7.772 -0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.351 6.406 -1.598 1.00 0.00 H new ATOM 0 HG LEU A 12 10.132 8.693 -2.574 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.561 7.917 -4.407 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.721 6.658 -3.921 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.038 6.589 -3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.898 9.661 -2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.239 8.522 -1.736 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.445 9.734 -1.242 1.00 0.00 H new ATOM 177 N HIS A 13 8.197 4.526 1.039 1.00 0.00 N ATOM 178 CA HIS A 13 8.342 3.125 1.437 1.00 0.00 C ATOM 179 C HIS A 13 7.635 2.266 0.381 1.00 0.00 C ATOM 180 O HIS A 13 6.493 1.878 0.574 1.00 0.00 O ATOM 181 CB HIS A 13 7.749 2.872 2.842 1.00 0.00 C ATOM 182 CG HIS A 13 8.558 3.347 4.024 1.00 0.00 C ATOM 183 ND1 HIS A 13 8.766 2.642 5.196 1.00 0.00 N ATOM 184 CD2 HIS A 13 9.148 4.575 4.169 1.00 0.00 C ATOM 185 CE1 HIS A 13 9.481 3.434 6.013 1.00 0.00 C ATOM 186 NE2 HIS A 13 9.736 4.620 5.434 1.00 0.00 N ATOM 0 H HIS A 13 7.475 5.032 1.552 1.00 0.00 H new ATOM 0 HA HIS A 13 9.399 2.863 1.495 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.770 3.350 2.888 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.586 1.800 2.952 1.00 0.00 H new ATOM 0 HD1 HIS A 13 8.438 1.698 5.401 1.00 0.00 H new ATOM 0 HD2 HIS A 13 9.157 5.367 3.435 1.00 0.00 H new ATOM 0 HE1 HIS A 13 9.808 3.155 7.004 1.00 0.00 H new ATOM 194 N ARG A 14 8.256 1.947 -0.758 1.00 0.00 N ATOM 195 CA ARG A 14 7.663 1.001 -1.686 1.00 0.00 C ATOM 196 C ARG A 14 7.530 -0.330 -0.963 1.00 0.00 C ATOM 197 O ARG A 14 8.522 -0.869 -0.478 1.00 0.00 O ATOM 198 CB ARG A 14 8.508 0.885 -2.948 1.00 0.00 C ATOM 199 CG ARG A 14 8.650 2.254 -3.626 1.00 0.00 C ATOM 200 CD ARG A 14 10.114 2.589 -3.853 1.00 0.00 C ATOM 201 NE ARG A 14 10.791 2.814 -2.566 1.00 0.00 N ATOM 202 CZ ARG A 14 12.022 2.411 -2.220 1.00 0.00 C ATOM 203 NH1 ARG A 14 12.764 1.594 -2.974 1.00 0.00 N ATOM 204 NH2 ARG A 14 12.497 2.863 -1.062 1.00 0.00 N ATOM 0 H ARG A 14 9.156 2.328 -1.050 1.00 0.00 H new ATOM 0 HA ARG A 14 6.678 1.338 -2.008 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.494 0.492 -2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.048 0.177 -3.637 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.120 2.251 -4.579 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.187 3.022 -3.007 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.601 1.776 -4.391 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.198 3.479 -4.477 1.00 0.00 H new ATOM 0 HE ARG A 14 10.267 3.333 -1.861 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.399 1.246 -3.861 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.695 1.318 -2.663 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.930 3.485 -0.486 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.428 2.588 -0.750 1.00 0.00 H new ATOM 218 N VAL A 15 6.306 -0.824 -0.843 1.00 0.00 N ATOM 219 CA VAL A 15 5.993 -2.029 -0.094 1.00 0.00 C ATOM 220 C VAL A 15 4.991 -2.837 -0.879 1.00 0.00 C ATOM 221 O VAL A 15 4.226 -2.249 -1.630 1.00 0.00 O ATOM 222 CB VAL A 15 5.393 -1.679 1.265 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.397 -1.014 2.186 1.00 0.00 C ATOM 224 CG2 VAL A 15 4.150 -0.784 1.184 1.00 0.00 C ATOM 0 H VAL A 15 5.489 -0.389 -1.272 1.00 0.00 H new ATOM 0 HA VAL A 15 6.909 -2.598 0.065 1.00 0.00 H new ATOM 0 HB VAL A 15 5.095 -2.644 1.674 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.920 -0.785 3.139 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.239 -1.686 2.353 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.755 -0.092 1.729 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.783 -0.580 2.190 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.409 0.155 0.695 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.374 -1.290 0.610 1.00 0.00 H new ATOM 234 N CYS A 16 4.926 -4.148 -0.675 1.00 0.00 N ATOM 235 CA CYS A 16 4.014 -4.981 -1.432 1.00 0.00 C ATOM 236 C CYS A 16 2.863 -5.438 -0.552 1.00 0.00 C ATOM 237 O CYS A 16 3.063 -5.824 0.602 1.00 0.00 O ATOM 238 CB CYS A 16 4.833 -6.092 -2.066 1.00 0.00 C ATOM 239 SG CYS A 16 3.936 -7.311 -3.038 1.00 0.00 S ATOM 0 H CYS A 16 5.494 -4.651 0.007 1.00 0.00 H new ATOM 0 HA CYS A 16 3.527 -4.439 -2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.586 -5.634 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.366 -6.616 -1.272 1.00 0.00 H new ATOM 244 N GLY A 17 1.653 -5.382 -1.116 1.00 0.00 N ATOM 245 CA GLY A 17 0.513 -6.093 -0.578 1.00 0.00 C ATOM 246 C GLY A 17 0.350 -7.430 -1.296 1.00 0.00 C ATOM 247 O GLY A 17 0.898 -7.640 -2.377 1.00 0.00 O ATOM 0 H GLY A 17 1.447 -4.841 -1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.648 -6.258 0.491 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.390 -5.494 -0.697 1.00 0.00 H new ATOM 251 N SER A 18 -0.439 -8.308 -0.674 1.00 0.00 N ATOM 252 CA SER A 18 -0.700 -9.712 -1.003 1.00 0.00 C ATOM 253 C SER A 18 -0.711 -10.065 -2.488 1.00 0.00 C ATOM 254 O SER A 18 -0.151 -11.066 -2.927 1.00 0.00 O ATOM 255 CB SER A 18 -1.997 -10.096 -0.269 1.00 0.00 C ATOM 256 OG SER A 18 -3.194 -10.041 -1.042 1.00 0.00 O ATOM 0 H SER A 18 -0.963 -8.026 0.154 1.00 0.00 H new ATOM 0 HA SER A 18 0.144 -10.312 -0.662 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.885 -11.108 0.119 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.113 -9.436 0.591 1.00 0.00 H new ATOM 0 HG SER A 18 -3.384 -9.111 -1.284 1.00 0.00 H new ATOM 262 N ASP A 19 -1.326 -9.167 -3.231 1.00 0.00 N ATOM 263 CA ASP A 19 -1.708 -9.124 -4.618 1.00 0.00 C ATOM 264 C ASP A 19 -0.483 -9.020 -5.544 1.00 0.00 C ATOM 265 O ASP A 19 -0.652 -8.905 -6.756 1.00 0.00 O ATOM 266 CB ASP A 19 -2.632 -7.885 -4.714 1.00 0.00 C ATOM 267 CG ASP A 19 -3.826 -7.909 -3.727 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.579 -8.041 -2.493 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.966 -7.775 -4.215 1.00 0.00 O ATOM 0 H ASP A 19 -1.617 -8.298 -2.784 1.00 0.00 H new ATOM 0 HA ASP A 19 -2.212 -10.034 -4.944 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.040 -6.988 -4.530 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.017 -7.810 -5.731 1.00 0.00 H new ATOM 274 N GLY A 20 0.745 -8.983 -4.995 1.00 0.00 N ATOM 275 CA GLY A 20 1.955 -8.595 -5.710 1.00 0.00 C ATOM 276 C GLY A 20 2.027 -7.079 -5.918 1.00 0.00 C ATOM 277 O GLY A 20 3.003 -6.581 -6.466 1.00 0.00 O ATOM 0 H GLY A 20 0.918 -9.229 -4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.830 -8.928 -5.152 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.983 -9.097 -6.677 1.00 0.00 H new ATOM 281 N ASN A 21 0.975 -6.357 -5.528 1.00 0.00 N ATOM 282 CA ASN A 21 0.736 -4.963 -5.780 1.00 0.00 C ATOM 283 C ASN A 21 1.595 -4.096 -4.864 1.00 0.00 C ATOM 284 O ASN A 21 1.333 -4.046 -3.658 1.00 0.00 O ATOM 285 CB ASN A 21 -0.767 -4.684 -5.623 1.00 0.00 C ATOM 286 CG ASN A 21 -1.221 -3.499 -6.454 1.00 0.00 C ATOM 287 OD1 ASN A 21 -1.469 -2.413 -5.950 1.00 0.00 O ATOM 288 ND2 ASN A 21 -1.382 -3.719 -7.752 1.00 0.00 N ATOM 0 H ASN A 21 0.219 -6.778 -4.988 1.00 0.00 H new ATOM 0 HA ASN A 21 1.025 -4.707 -6.799 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.331 -5.569 -5.917 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.992 -4.497 -4.573 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.721 -2.972 -8.358 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.167 -4.636 -8.144 1.00 0.00 H new ATOM 295 N THR A 22 2.648 -3.465 -5.389 1.00 0.00 N ATOM 296 CA THR A 22 3.394 -2.476 -4.629 1.00 0.00 C ATOM 297 C THR A 22 2.536 -1.230 -4.338 1.00 0.00 C ATOM 298 O THR A 22 1.760 -0.787 -5.184 1.00 0.00 O ATOM 299 CB THR A 22 4.740 -2.178 -5.302 1.00 0.00 C ATOM 300 OG1 THR A 22 5.376 -3.425 -5.503 1.00 0.00 O ATOM 301 CG2 THR A 22 5.686 -1.276 -4.502 1.00 0.00 C ATOM 0 H THR A 22 2.997 -3.625 -6.334 1.00 0.00 H new ATOM 0 HA THR A 22 3.639 -2.885 -3.649 1.00 0.00 H new ATOM 0 HB THR A 22 4.527 -1.631 -6.221 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.244 -3.284 -5.935 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.608 -1.127 -5.064 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.208 -0.312 -4.326 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.916 -1.747 -3.546 1.00 0.00 H new ATOM 309 N TYR A 23 2.725 -0.632 -3.159 1.00 0.00 N ATOM 310 CA TYR A 23 2.122 0.600 -2.679 1.00 0.00 C ATOM 311 C TYR A 23 3.264 1.535 -2.290 1.00 0.00 C ATOM 312 O TYR A 23 4.328 1.071 -1.875 1.00 0.00 O ATOM 313 CB TYR A 23 1.264 0.324 -1.432 1.00 0.00 C ATOM 314 CG TYR A 23 -0.044 -0.404 -1.665 1.00 0.00 C ATOM 315 CD1 TYR A 23 -0.061 -1.807 -1.783 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.250 0.319 -1.729 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.275 -2.486 -1.988 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.469 -0.351 -1.931 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.483 -1.759 -2.075 1.00 0.00 C ATOM 320 OH TYR A 23 -3.655 -2.415 -2.301 1.00 0.00 O ATOM 0 H TYR A 23 3.355 -1.034 -2.465 1.00 0.00 H new ATOM 0 HA TYR A 23 1.487 1.035 -3.450 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.859 -0.259 -0.729 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.044 1.277 -0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.862 -2.364 -1.716 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.239 1.394 -1.622 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.284 -3.562 -2.079 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.393 0.207 -1.976 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.391 -1.769 -2.332 1.00 0.00 H new ATOM 330 N SER A 24 3.030 2.848 -2.372 1.00 0.00 N ATOM 331 CA SER A 24 4.021 3.881 -2.100 1.00 0.00 C ATOM 332 C SER A 24 4.483 3.927 -0.639 1.00 0.00 C ATOM 333 O SER A 24 5.572 4.435 -0.389 1.00 0.00 O ATOM 334 CB SER A 24 3.441 5.245 -2.488 1.00 0.00 C ATOM 335 OG SER A 24 2.691 5.156 -3.689 1.00 0.00 O ATOM 0 H SER A 24 2.121 3.227 -2.637 1.00 0.00 H new ATOM 0 HA SER A 24 4.900 3.636 -2.696 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.805 5.615 -1.684 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.249 5.966 -2.612 1.00 0.00 H new ATOM 0 HG SER A 24 2.330 6.038 -3.915 1.00 0.00 H new ATOM 341 N ASN A 25 3.674 3.421 0.306 1.00 0.00 N ATOM 342 CA ASN A 25 3.980 3.249 1.724 1.00 0.00 C ATOM 343 C ASN A 25 2.965 2.293 2.348 1.00 0.00 C ATOM 344 O ASN A 25 1.858 2.142 1.823 1.00 0.00 O ATOM 345 CB ASN A 25 4.104 4.577 2.490 1.00 0.00 C ATOM 346 CG ASN A 25 2.967 5.561 2.319 1.00 0.00 C ATOM 347 OD1 ASN A 25 1.854 5.298 2.763 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.280 6.726 1.768 1.00 0.00 N ATOM 0 H ASN A 25 2.732 3.103 0.080 1.00 0.00 H new ATOM 0 HA ASN A 25 4.972 2.805 1.804 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.204 4.351 3.552 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.028 5.065 2.180 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.577 7.462 1.696 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.224 6.886 1.416 1.00 0.00 H new ATOM 355 N PRO A 26 3.326 1.635 3.468 1.00 0.00 N ATOM 356 CA PRO A 26 2.456 0.660 4.117 1.00 0.00 C ATOM 357 C PRO A 26 1.231 1.334 4.734 1.00 0.00 C ATOM 358 O PRO A 26 0.212 0.678 4.947 1.00 0.00 O ATOM 359 CB PRO A 26 3.339 -0.063 5.136 1.00 0.00 C ATOM 360 CG PRO A 26 4.469 0.908 5.433 1.00 0.00 C ATOM 361 CD PRO A 26 4.620 1.690 4.139 1.00 0.00 C ATOM 0 HA PRO A 26 2.037 -0.058 3.412 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.781 -0.307 6.040 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.720 -1.001 4.733 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.225 1.562 6.270 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.389 0.385 5.694 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.909 2.722 4.341 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.400 1.257 3.513 1.00 0.00 H new ATOM 369 N CYS A 27 1.294 2.655 4.949 1.00 0.00 N ATOM 370 CA CYS A 27 0.146 3.434 5.357 1.00 0.00 C ATOM 371 C CYS A 27 -0.908 3.477 4.251 1.00 0.00 C ATOM 372 O CYS A 27 -2.081 3.315 4.552 1.00 0.00 O ATOM 373 CB CYS A 27 0.563 4.840 5.772 1.00 0.00 C ATOM 374 SG CYS A 27 -0.577 5.506 7.009 1.00 0.00 S ATOM 0 H CYS A 27 2.148 3.202 4.841 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.301 2.947 6.224 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.575 4.820 6.176 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.581 5.492 4.899 1.00 0.00 H new ATOM 379 N MET A 28 -0.525 3.658 2.980 1.00 0.00 N ATOM 380 CA MET A 28 -1.476 3.587 1.864 1.00 0.00 C ATOM 381 C MET A 28 -2.132 2.202 1.753 1.00 0.00 C ATOM 382 O MET A 28 -3.344 2.129 1.546 1.00 0.00 O ATOM 383 CB MET A 28 -0.813 3.990 0.540 1.00 0.00 C ATOM 384 CG MET A 28 -0.651 5.512 0.444 1.00 0.00 C ATOM 385 SD MET A 28 0.170 6.110 -1.058 1.00 0.00 S ATOM 386 CE MET A 28 -1.006 5.565 -2.325 1.00 0.00 C ATOM 0 H MET A 28 0.436 3.854 2.700 1.00 0.00 H new ATOM 0 HA MET A 28 -2.269 4.304 2.076 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.163 3.512 0.458 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.415 3.632 -0.295 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.638 5.971 0.506 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.085 5.856 1.309 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.760 6.036 -3.277 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.950 4.482 -2.431 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.016 5.849 -2.030 1.00 0.00 H new ATOM 396 N LEU A 29 -1.362 1.118 1.929 1.00 0.00 N ATOM 397 CA LEU A 29 -1.889 -0.248 2.022 1.00 0.00 C ATOM 398 C LEU A 29 -2.900 -0.331 3.149 1.00 0.00 C ATOM 399 O LEU A 29 -4.082 -0.567 2.924 1.00 0.00 O ATOM 400 CB LEU A 29 -0.726 -1.239 2.196 1.00 0.00 C ATOM 401 CG LEU A 29 -0.934 -2.652 2.766 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.138 -3.559 2.137 1.00 0.00 C ATOM 403 CD2 LEU A 29 -0.871 -2.790 4.294 1.00 0.00 C ATOM 0 H LEU A 29 -0.347 1.167 2.011 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.409 -0.517 1.103 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.268 -1.361 1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.011 -0.749 2.833 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.957 -2.933 2.513 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.024 -4.574 2.517 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.022 -3.562 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.129 -3.184 2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.032 -3.831 4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.108 -2.467 4.648 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.644 -2.169 4.748 1.00 0.00 H new ATOM 415 N THR A 30 -2.439 -0.133 4.374 1.00 0.00 N ATOM 416 CA THR A 30 -3.306 -0.330 5.529 1.00 0.00 C ATOM 417 C THR A 30 -4.502 0.628 5.483 1.00 0.00 C ATOM 418 O THR A 30 -5.577 0.267 5.963 1.00 0.00 O ATOM 419 CB THR A 30 -2.496 -0.226 6.820 1.00 0.00 C ATOM 420 OG1 THR A 30 -2.953 -1.162 7.774 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.547 1.177 7.400 1.00 0.00 C ATOM 0 H THR A 30 -1.487 0.159 4.594 1.00 0.00 H new ATOM 0 HA THR A 30 -3.725 -1.336 5.501 1.00 0.00 H new ATOM 0 HB THR A 30 -1.459 -0.451 6.572 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.421 -1.081 8.593 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.960 1.213 8.318 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.137 1.884 6.679 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.581 1.442 7.620 1.00 0.00 H new ATOM 429 N CYS A 31 -4.323 1.818 4.882 1.00 0.00 N ATOM 430 CA CYS A 31 -5.382 2.765 4.645 1.00 0.00 C ATOM 431 C CYS A 31 -6.457 2.033 3.870 1.00 0.00 C ATOM 432 O CYS A 31 -7.499 1.725 4.428 1.00 0.00 O ATOM 433 CB CYS A 31 -4.936 4.033 3.881 1.00 0.00 C ATOM 434 SG CYS A 31 -6.266 4.836 2.911 1.00 0.00 S ATOM 0 H CYS A 31 -3.414 2.137 4.548 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.741 3.132 5.607 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.539 4.753 4.596 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.120 3.769 3.208 1.00 0.00 H new ATOM 439 N ALA A 32 -6.158 1.705 2.612 1.00 0.00 N ATOM 440 CA ALA A 32 -6.988 0.933 1.705 1.00 0.00 C ATOM 441 C ALA A 32 -7.661 -0.220 2.429 1.00 0.00 C ATOM 442 O ALA A 32 -8.861 -0.422 2.299 1.00 0.00 O ATOM 443 CB ALA A 32 -6.156 0.464 0.534 1.00 0.00 C ATOM 0 H ALA A 32 -5.279 1.990 2.181 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.788 1.566 1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.780 -0.116 -0.147 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.750 1.327 0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.338 -0.159 0.895 1.00 0.00 H new ATOM 449 N LYS A 33 -6.847 -1.018 3.113 1.00 0.00 N ATOM 450 CA LYS A 33 -7.253 -2.177 3.885 1.00 0.00 C ATOM 451 C LYS A 33 -8.430 -1.835 4.787 1.00 0.00 C ATOM 452 O LYS A 33 -9.515 -2.388 4.606 1.00 0.00 O ATOM 453 CB LYS A 33 -6.053 -2.754 4.640 1.00 0.00 C ATOM 454 CG LYS A 33 -6.374 -4.164 5.108 1.00 0.00 C ATOM 455 CD LYS A 33 -5.157 -4.829 5.720 1.00 0.00 C ATOM 456 CE LYS A 33 -5.621 -6.058 6.503 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.256 -5.736 7.799 1.00 0.00 N ATOM 0 H LYS A 33 -5.839 -0.863 3.142 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.605 -2.961 3.214 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.175 -2.766 3.994 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.811 -2.123 5.495 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.181 -4.132 5.840 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.731 -4.757 4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.452 -5.119 4.941 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.636 -4.134 6.379 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.328 -6.620 5.893 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.765 -6.709 6.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.313 -6.596 8.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.688 -5.020 8.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.214 -5.366 7.634 1.00 0.00 H new ATOM 471 N HIS A 34 -8.217 -0.905 5.722 1.00 0.00 N ATOM 472 CA HIS A 34 -9.256 -0.429 6.621 1.00 0.00 C ATOM 473 C HIS A 34 -10.327 0.397 5.905 1.00 0.00 C ATOM 474 O HIS A 34 -11.398 0.589 6.483 1.00 0.00 O ATOM 475 CB HIS A 34 -8.634 0.387 7.767 1.00 0.00 C ATOM 476 CG HIS A 34 -8.881 -0.247 9.109 1.00 0.00 C ATOM 477 ND1 HIS A 34 -10.116 -0.432 9.687 1.00 0.00 N ATOM 478 CD2 HIS A 34 -7.938 -0.774 9.949 1.00 0.00 C ATOM 479 CE1 HIS A 34 -9.917 -1.061 10.860 1.00 0.00 C ATOM 480 NE2 HIS A 34 -8.609 -1.294 11.059 1.00 0.00 N ATOM 0 H HIS A 34 -7.311 -0.462 5.872 1.00 0.00 H new ATOM 0 HA HIS A 34 -9.753 -1.310 7.026 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -7.561 0.482 7.603 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.048 1.395 7.761 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.871 -0.786 9.784 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -10.702 -1.340 11.547 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -8.188 -1.759 11.863 1.00 0.00 H new ATOM 488 N GLU A 35 -10.052 0.908 4.697 1.00 0.00 N ATOM 489 CA GLU A 35 -11.003 1.740 3.972 1.00 0.00 C ATOM 490 C GLU A 35 -12.044 0.832 3.295 1.00 0.00 C ATOM 491 O GLU A 35 -13.242 0.985 3.521 1.00 0.00 O ATOM 492 CB GLU A 35 -10.265 2.709 3.020 1.00 0.00 C ATOM 493 CG GLU A 35 -10.891 4.089 2.773 1.00 0.00 C ATOM 494 CD GLU A 35 -11.680 4.227 1.464 1.00 0.00 C ATOM 495 OE1 GLU A 35 -12.376 3.257 1.097 1.00 0.00 O ATOM 496 OE2 GLU A 35 -11.586 5.324 0.863 1.00 0.00 O ATOM 0 H GLU A 35 -9.172 0.755 4.205 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.555 2.390 4.651 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.260 2.863 3.413 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -10.158 2.213 2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.556 4.322 3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.097 4.836 2.780 1.00 0.00 H new ATOM 503 N GLY A 36 -11.594 -0.179 2.545 1.00 0.00 N ATOM 504 CA GLY A 36 -12.466 -1.095 1.824 1.00 0.00 C ATOM 505 C GLY A 36 -11.772 -2.351 1.292 1.00 0.00 C ATOM 506 O GLY A 36 -12.288 -2.942 0.346 1.00 0.00 O ATOM 0 H GLY A 36 -10.602 -0.382 2.424 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.279 -1.397 2.484 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.917 -0.563 0.986 1.00 0.00 H new ATOM 510 N ASN A 37 -10.628 -2.775 1.853 1.00 0.00 N ATOM 511 CA ASN A 37 -9.893 -3.953 1.379 1.00 0.00 C ATOM 512 C ASN A 37 -9.572 -4.888 2.551 1.00 0.00 C ATOM 513 O ASN A 37 -8.400 -5.125 2.807 1.00 0.00 O ATOM 514 CB ASN A 37 -8.614 -3.531 0.607 1.00 0.00 C ATOM 515 CG ASN A 37 -8.181 -4.574 -0.411 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.572 -5.731 -0.354 1.00 0.00 O ATOM 517 ND2 ASN A 37 -7.339 -4.177 -1.354 1.00 0.00 N ATOM 0 H ASN A 37 -10.189 -2.309 2.647 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.523 -4.503 0.680 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.796 -2.584 0.098 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.804 -3.361 1.316 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.004 -4.842 -2.051 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.026 -3.207 -1.383 1.00 0.00 H new ATOM 524 N PRO A 38 -10.546 -5.454 3.288 1.00 0.00 N ATOM 525 CA PRO A 38 -10.247 -6.257 4.480 1.00 0.00 C ATOM 526 C PRO A 38 -9.331 -7.457 4.174 1.00 0.00 C ATOM 527 O PRO A 38 -8.597 -7.917 5.049 1.00 0.00 O ATOM 528 CB PRO A 38 -11.612 -6.684 5.032 1.00 0.00 C ATOM 529 CG PRO A 38 -12.546 -6.600 3.823 1.00 0.00 C ATOM 530 CD PRO A 38 -11.973 -5.439 3.012 1.00 0.00 C ATOM 0 HA PRO A 38 -9.684 -5.681 5.214 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.579 -7.694 5.441 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.941 -6.026 5.836 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.547 -7.528 3.251 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.576 -6.410 4.124 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.170 -5.566 1.948 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.422 -4.491 3.308 1.00 0.00 H new ATOM 538 N ASP A 39 -9.361 -7.898 2.916 1.00 0.00 N ATOM 539 CA ASP A 39 -8.598 -8.940 2.249 1.00 0.00 C ATOM 540 C ASP A 39 -7.111 -8.626 2.045 1.00 0.00 C ATOM 541 O ASP A 39 -6.296 -9.547 1.999 1.00 0.00 O ATOM 542 CB ASP A 39 -9.240 -9.079 0.864 1.00 0.00 C ATOM 543 CG ASP A 39 -10.533 -9.893 0.928 1.00 0.00 C ATOM 544 OD1 ASP A 39 -11.573 -9.262 1.232 1.00 0.00 O ATOM 545 OD2 ASP A 39 -10.463 -11.122 0.712 1.00 0.00 O ATOM 0 H ASP A 39 -10.012 -7.470 2.257 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.626 -9.835 2.871 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.451 -8.090 0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.538 -9.560 0.183 1.00 0.00 H new ATOM 550 N LEU A 40 -6.749 -7.347 1.883 1.00 0.00 N ATOM 551 CA LEU A 40 -5.362 -6.907 1.729 1.00 0.00 C ATOM 552 C LEU A 40 -4.650 -7.182 3.034 1.00 0.00 C ATOM 553 O LEU A 40 -5.284 -7.240 4.077 1.00 0.00 O ATOM 554 CB LEU A 40 -5.375 -5.420 1.315 1.00 0.00 C ATOM 555 CG LEU A 40 -4.208 -4.493 1.685 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.826 -4.894 1.167 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.480 -3.060 1.196 1.00 0.00 C ATOM 0 H LEU A 40 -7.422 -6.581 1.855 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.821 -7.443 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.477 -5.390 0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.280 -4.979 1.733 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.168 -4.572 2.771 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.088 -4.162 1.494 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.561 -5.876 1.559 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.842 -4.931 0.078 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.642 -2.418 1.467 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.600 -3.062 0.113 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.391 -2.684 1.661 1.00 0.00 H new ATOM 569 N VAL A 41 -3.331 -7.343 2.989 1.00 0.00 N ATOM 570 CA VAL A 41 -2.460 -7.559 4.124 1.00 0.00 C ATOM 571 C VAL A 41 -1.052 -7.061 3.798 1.00 0.00 C ATOM 572 O VAL A 41 -0.635 -7.082 2.632 1.00 0.00 O ATOM 573 CB VAL A 41 -2.426 -9.058 4.459 1.00 0.00 C ATOM 574 CG1 VAL A 41 -3.770 -9.574 4.955 1.00 0.00 C ATOM 575 CG2 VAL A 41 -2.033 -9.930 3.265 1.00 0.00 C ATOM 0 H VAL A 41 -2.819 -7.324 2.107 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.837 -7.006 4.985 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.672 -9.136 5.242 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.692 -10.638 5.178 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.056 -9.035 5.858 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.526 -9.419 4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.027 -10.978 3.566 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.752 -9.788 2.458 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.039 -9.646 2.919 1.00 0.00 H new ATOM 585 N GLN A 42 -0.298 -6.682 4.836 1.00 0.00 N ATOM 586 CA GLN A 42 1.133 -6.451 4.728 1.00 0.00 C ATOM 587 C GLN A 42 1.828 -7.811 4.640 1.00 0.00 C ATOM 588 O GLN A 42 2.302 -8.344 5.641 1.00 0.00 O ATOM 589 CB GLN A 42 1.657 -5.614 5.911 1.00 0.00 C ATOM 590 CG GLN A 42 3.047 -5.031 5.592 1.00 0.00 C ATOM 591 CD GLN A 42 2.929 -3.828 4.659 1.00 0.00 C ATOM 592 OE1 GLN A 42 2.236 -2.872 4.972 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.560 -3.833 3.494 1.00 0.00 N ATOM 0 H GLN A 42 -0.671 -6.529 5.773 1.00 0.00 H new ATOM 0 HA GLN A 42 1.351 -5.873 3.830 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.959 -4.805 6.128 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.714 -6.235 6.805 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.542 -4.733 6.516 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.670 -5.796 5.129 1.00 0.00 H new ATOM 0 HE21 GLN A 42 4.139 -4.630 3.231 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.467 -3.039 2.860 1.00 0.00 H new ATOM 602 N VAL A 43 1.884 -8.377 3.434 1.00 0.00 N ATOM 603 CA VAL A 43 2.689 -9.554 3.154 1.00 0.00 C ATOM 604 C VAL A 43 4.163 -9.289 3.500 1.00 0.00 C ATOM 605 O VAL A 43 4.836 -10.179 4.015 1.00 0.00 O ATOM 606 CB VAL A 43 2.526 -10.050 1.703 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.258 -10.897 1.556 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.474 -8.914 0.676 1.00 0.00 C ATOM 0 H VAL A 43 1.369 -8.027 2.626 1.00 0.00 H new ATOM 0 HA VAL A 43 2.324 -10.359 3.792 1.00 0.00 H new ATOM 0 HB VAL A 43 3.413 -10.649 1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.164 -11.236 0.524 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.319 -11.761 2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.387 -10.298 1.822 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.358 -9.332 -0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.628 -8.262 0.897 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.398 -8.338 0.724 1.00 0.00 H new ATOM 618 N HIS A 44 4.662 -8.072 3.226 1.00 0.00 N ATOM 619 CA HIS A 44 6.048 -7.673 3.452 1.00 0.00 C ATOM 620 C HIS A 44 6.150 -6.141 3.433 1.00 0.00 C ATOM 621 O HIS A 44 5.537 -5.510 2.568 1.00 0.00 O ATOM 622 CB HIS A 44 6.878 -8.278 2.311 1.00 0.00 C ATOM 623 CG HIS A 44 8.346 -7.965 2.361 1.00 0.00 C ATOM 624 ND1 HIS A 44 9.039 -7.250 1.414 1.00 0.00 N ATOM 625 CD2 HIS A 44 9.236 -8.382 3.313 1.00 0.00 C ATOM 626 CE1 HIS A 44 10.329 -7.231 1.797 1.00 0.00 C ATOM 627 NE2 HIS A 44 10.495 -7.902 2.948 1.00 0.00 N ATOM 0 H HIS A 44 4.092 -7.324 2.831 1.00 0.00 H new ATOM 0 HA HIS A 44 6.411 -8.024 4.418 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.752 -9.361 2.324 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.478 -7.922 1.362 1.00 0.00 H new ATOM 0 HD1 HIS A 44 8.649 -6.815 0.578 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.006 -8.974 4.187 1.00 0.00 H new ATOM 0 HE1 HIS A 44 11.123 -6.742 1.252 1.00 0.00 H new ATOM 635 N GLU A 45 6.923 -5.520 4.337 1.00 0.00 N ATOM 636 CA GLU A 45 7.261 -4.095 4.236 1.00 0.00 C ATOM 637 C GLU A 45 8.488 -3.940 3.321 1.00 0.00 C ATOM 638 O GLU A 45 9.581 -3.573 3.748 1.00 0.00 O ATOM 639 CB GLU A 45 7.447 -3.409 5.609 1.00 0.00 C ATOM 640 CG GLU A 45 7.324 -1.884 5.389 1.00 0.00 C ATOM 641 CD GLU A 45 7.766 -0.961 6.529 1.00 0.00 C ATOM 642 OE1 GLU A 45 7.765 -1.408 7.696 1.00 0.00 O ATOM 643 OE2 GLU A 45 8.049 0.221 6.202 1.00 0.00 O ATOM 0 H GLU A 45 7.327 -5.986 5.149 1.00 0.00 H new ATOM 0 HA GLU A 45 6.415 -3.571 3.791 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.693 -3.756 6.316 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.420 -3.658 6.033 1.00 0.00 H new ATOM 0 HG2 GLU A 45 7.905 -1.625 4.504 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.281 -1.661 5.162 1.00 0.00 H new ATOM 650 N GLY A 46 8.293 -4.225 2.036 1.00 0.00 N ATOM 651 CA GLY A 46 9.252 -3.990 0.969 1.00 0.00 C ATOM 652 C GLY A 46 8.623 -4.462 -0.342 1.00 0.00 C ATOM 653 O GLY A 46 7.676 -5.258 -0.290 1.00 0.00 O ATOM 0 H GLY A 46 7.426 -4.643 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.506 -2.932 0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.179 -4.530 1.163 1.00 0.00 H new ATOM 657 N PRO A 47 9.079 -3.960 -1.497 1.00 0.00 N ATOM 658 CA PRO A 47 8.291 -3.999 -2.717 1.00 0.00 C ATOM 659 C PRO A 47 8.410 -5.331 -3.455 1.00 0.00 C ATOM 660 O PRO A 47 9.403 -6.046 -3.333 1.00 0.00 O ATOM 661 CB PRO A 47 8.835 -2.840 -3.542 1.00 0.00 C ATOM 662 CG PRO A 47 10.314 -2.790 -3.162 1.00 0.00 C ATOM 663 CD PRO A 47 10.310 -3.204 -1.693 1.00 0.00 C ATOM 0 HA PRO A 47 7.224 -3.907 -2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.701 -3.011 -4.610 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.328 -1.905 -3.303 1.00 0.00 H new ATOM 0 HG2 PRO A 47 10.909 -3.470 -3.771 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.731 -1.792 -3.298 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.184 -3.811 -1.455 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.341 -2.331 -1.041 1.00 0.00 H new ATOM 671 N CYS A 48 7.366 -5.646 -4.224 1.00 0.00 N ATOM 672 CA CYS A 48 7.351 -6.719 -5.210 1.00 0.00 C ATOM 673 C CYS A 48 7.897 -6.155 -6.521 1.00 0.00 C ATOM 674 O CYS A 48 8.777 -6.743 -7.147 1.00 0.00 O ATOM 675 CB CYS A 48 5.919 -7.272 -5.332 1.00 0.00 C ATOM 676 SG CYS A 48 5.436 -8.336 -3.945 1.00 0.00 S ATOM 0 H CYS A 48 6.480 -5.142 -4.173 1.00 0.00 H new ATOM 0 HA CYS A 48 7.983 -7.558 -4.917 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.220 -6.438 -5.401 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.834 -7.837 -6.260 1.00 0.00 H new