USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 445 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -166:sc=-0.00432 (180deg=-0.227) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.0269 X(o=-0.027,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.0078) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.23 K(o=-1.2,f=-4.4!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 ASN : amide:sc= -0.198 K(o=-0.2,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.409 -39.796 12.750 1.00 0.00 N ATOM 2 CA MET A 1 1.459 -38.532 13.504 1.00 0.00 C ATOM 3 C MET A 1 2.293 -37.511 12.746 1.00 0.00 C ATOM 4 O MET A 1 1.993 -36.317 12.742 1.00 0.00 O ATOM 5 CB MET A 1 1.978 -38.774 14.916 1.00 0.00 C ATOM 6 CG MET A 1 0.855 -39.149 15.849 1.00 0.00 C ATOM 7 SD MET A 1 1.574 -39.347 17.519 1.00 0.00 S ATOM 8 CE MET A 1 0.064 -39.418 18.499 1.00 0.00 C ATOM 0 H1 MET A 1 0.660 -40.403 13.139 1.00 0.00 H new ATOM 0 H2 MET A 1 1.208 -39.596 11.750 1.00 0.00 H new ATOM 0 H3 MET A 1 2.325 -40.283 12.828 1.00 0.00 H new ATOM 0 HA MET A 1 0.453 -38.125 13.603 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.724 -39.569 14.902 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.476 -37.876 15.283 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.085 -38.378 15.852 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.379 -40.074 15.524 1.00 0.00 H new ATOM 0 HE1 MET A 1 0.319 -39.538 19.552 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.500 -38.495 18.365 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.542 -40.264 18.173 1.00 0.00 H new ATOM 20 N GLN A 2 3.425 -37.974 12.219 1.00 0.00 N ATOM 21 CA GLN A 2 4.411 -37.078 11.629 1.00 0.00 C ATOM 22 C GLN A 2 4.186 -36.957 10.125 1.00 0.00 C ATOM 23 O GLN A 2 3.240 -37.527 9.580 1.00 0.00 O ATOM 24 CB GLN A 2 5.850 -37.500 11.938 1.00 0.00 C ATOM 25 CG GLN A 2 6.146 -38.950 11.608 1.00 0.00 C ATOM 26 CD GLN A 2 6.639 -39.738 12.796 1.00 0.00 C ATOM 27 OE1 GLN A 2 5.882 -40.123 13.683 1.00 0.00 O ATOM 28 NE2 GLN A 2 7.953 -39.947 12.830 1.00 0.00 N ATOM 0 H GLN A 2 3.679 -38.961 12.190 1.00 0.00 H new ATOM 0 HA GLN A 2 4.271 -36.099 12.087 1.00 0.00 H new ATOM 0 HB2 GLN A 2 6.534 -36.863 11.378 1.00 0.00 H new ATOM 0 HB3 GLN A 2 6.050 -37.330 12.996 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.243 -39.419 11.218 1.00 0.00 H new ATOM 0 HG3 GLN A 2 6.894 -38.991 10.816 1.00 0.00 H new ATOM 0 HE21 GLN A 2 8.543 -39.609 12.070 1.00 0.00 H new ATOM 0 HE22 GLN A 2 8.370 -40.446 13.616 1.00 0.00 H new ATOM 37 N ARG A 3 4.933 -36.046 9.509 1.00 0.00 N ATOM 38 CA ARG A 3 4.674 -35.656 8.129 1.00 0.00 C ATOM 39 C ARG A 3 3.305 -35.002 8.007 1.00 0.00 C ATOM 40 O ARG A 3 2.689 -34.994 6.944 1.00 0.00 O ATOM 41 CB ARG A 3 4.766 -36.856 7.177 1.00 0.00 C ATOM 42 CG ARG A 3 6.098 -37.593 7.213 1.00 0.00 C ATOM 43 CD ARG A 3 5.911 -39.072 7.191 1.00 0.00 C ATOM 44 NE ARG A 3 6.783 -39.721 6.223 1.00 0.00 N ATOM 45 CZ ARG A 3 7.964 -40.253 6.544 1.00 0.00 C ATOM 46 NH1 ARG A 3 8.517 -40.050 7.737 1.00 0.00 N ATOM 47 NH2 ARG A 3 8.631 -40.958 5.630 1.00 0.00 N ATOM 0 H ARG A 3 5.721 -35.565 9.943 1.00 0.00 H new ATOM 0 HA ARG A 3 5.442 -34.937 7.843 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.970 -37.559 7.422 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.584 -36.510 6.159 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.705 -37.290 6.359 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.647 -37.309 8.111 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.108 -39.476 8.184 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.872 -39.302 6.954 1.00 0.00 H new ATOM 0 HE ARG A 3 6.476 -39.772 5.252 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.037 -39.477 8.431 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.421 -40.468 7.958 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.238 -41.086 4.698 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.535 -41.370 5.863 1.00 0.00 H new ATOM 61 N GLY A 4 2.869 -34.383 9.103 1.00 0.00 N ATOM 62 CA GLY A 4 1.533 -33.805 9.163 1.00 0.00 C ATOM 63 C GLY A 4 1.579 -32.321 8.820 1.00 0.00 C ATOM 64 O GLY A 4 1.635 -31.467 9.706 1.00 0.00 O ATOM 0 H GLY A 4 3.419 -34.271 9.955 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.874 -34.325 8.468 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.116 -33.941 10.161 1.00 0.00 H new ATOM 68 N ASN A 5 1.752 -32.038 7.531 1.00 0.00 N ATOM 69 CA ASN A 5 2.032 -30.681 7.080 1.00 0.00 C ATOM 70 C ASN A 5 3.422 -30.248 7.534 1.00 0.00 C ATOM 71 O ASN A 5 3.798 -30.440 8.691 1.00 0.00 O ATOM 72 CB ASN A 5 0.916 -29.716 7.473 1.00 0.00 C ATOM 73 CG ASN A 5 0.187 -29.124 6.282 1.00 0.00 C ATOM 74 OD1 ASN A 5 -0.477 -29.845 5.523 1.00 0.00 O ATOM 75 ND2 ASN A 5 0.316 -27.810 6.105 1.00 0.00 N ATOM 0 H ASN A 5 1.703 -32.730 6.783 1.00 0.00 H new ATOM 0 HA ASN A 5 2.047 -30.662 5.990 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.199 -30.239 8.106 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.338 -28.908 8.070 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.143 -27.354 5.316 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.874 -27.260 6.758 1.00 0.00 H new ATOM 82 N PHE A 6 4.246 -29.868 6.560 1.00 0.00 N ATOM 83 CA PHE A 6 5.668 -29.658 6.805 1.00 0.00 C ATOM 84 C PHE A 6 6.202 -28.548 5.905 1.00 0.00 C ATOM 85 O PHE A 6 5.519 -28.097 4.984 1.00 0.00 O ATOM 86 CB PHE A 6 6.526 -30.931 6.596 1.00 0.00 C ATOM 87 CG PHE A 6 7.584 -31.088 7.651 1.00 0.00 C ATOM 88 CD1 PHE A 6 7.329 -30.964 9.016 1.00 0.00 C ATOM 89 CD2 PHE A 6 8.875 -31.405 7.220 1.00 0.00 C ATOM 90 CE1 PHE A 6 8.364 -31.093 9.947 1.00 0.00 C ATOM 91 CE2 PHE A 6 9.915 -31.539 8.126 1.00 0.00 C ATOM 92 CZ PHE A 6 9.667 -31.350 9.487 1.00 0.00 C ATOM 0 H PHE A 6 3.953 -29.700 5.597 1.00 0.00 H new ATOM 0 HA PHE A 6 5.752 -29.378 7.855 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.878 -31.808 6.602 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.999 -30.890 5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.323 -30.767 9.357 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.065 -31.548 6.166 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.165 -30.997 11.004 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.908 -31.787 7.782 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.483 -31.402 10.192 1.00 0.00 H new ATOM 102 N ARG A 7 7.497 -28.277 6.045 1.00 0.00 N ATOM 103 CA ARG A 7 8.199 -27.410 5.106 1.00 0.00 C ATOM 104 C ARG A 7 7.648 -25.993 5.174 1.00 0.00 C ATOM 105 O ARG A 7 6.739 -25.621 4.435 1.00 0.00 O ATOM 106 CB ARG A 7 8.106 -27.940 3.669 1.00 0.00 C ATOM 107 CG ARG A 7 8.474 -29.409 3.510 1.00 0.00 C ATOM 108 CD ARG A 7 8.415 -29.840 2.084 1.00 0.00 C ATOM 109 NE ARG A 7 8.050 -31.243 1.950 1.00 0.00 N ATOM 110 CZ ARG A 7 8.945 -32.219 1.786 1.00 0.00 C ATOM 111 NH1 ARG A 7 10.248 -31.999 1.931 1.00 0.00 N ATOM 112 NH2 ARG A 7 8.519 -33.456 1.525 1.00 0.00 N ATOM 0 H ARG A 7 8.079 -28.645 6.798 1.00 0.00 H new ATOM 0 HA ARG A 7 9.250 -27.400 5.394 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.089 -27.793 3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.761 -27.344 3.033 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.478 -29.577 3.900 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.795 -30.021 4.104 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.691 -29.225 1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.384 -29.672 1.615 1.00 0.00 H new ATOM 0 HE ARG A 7 7.061 -31.492 1.983 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.584 -31.067 2.173 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.912 -32.762 1.800 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.520 -33.647 1.453 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.193 -34.211 1.397 1.00 0.00 H new ATOM 126 N ASN A 8 8.239 -25.189 6.056 1.00 0.00 N ATOM 127 CA ASN A 8 7.969 -23.756 6.071 1.00 0.00 C ATOM 128 C ASN A 8 6.500 -23.494 6.373 1.00 0.00 C ATOM 129 O ASN A 8 5.700 -24.416 6.514 1.00 0.00 O ATOM 130 CB ASN A 8 8.482 -23.076 4.803 1.00 0.00 C ATOM 131 CG ASN A 8 9.841 -23.584 4.359 1.00 0.00 C ATOM 132 OD1 ASN A 8 10.876 -23.200 4.923 1.00 0.00 O ATOM 133 ND2 ASN A 8 9.842 -24.493 3.385 1.00 0.00 N ATOM 0 H ASN A 8 8.903 -25.504 6.764 1.00 0.00 H new ATOM 0 HA ASN A 8 8.530 -23.294 6.883 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.763 -23.232 3.999 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.541 -22.001 4.974 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.721 -24.905 3.073 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.963 -24.777 2.951 1.00 0.00 H new ATOM 140 N GLN A 9 6.136 -22.214 6.358 1.00 0.00 N ATOM 141 CA GLN A 9 4.772 -21.810 6.665 1.00 0.00 C ATOM 142 C GLN A 9 4.634 -20.291 6.560 1.00 0.00 C ATOM 143 O GLN A 9 4.418 -19.762 5.465 1.00 0.00 O ATOM 144 CB GLN A 9 4.299 -22.310 8.031 1.00 0.00 C ATOM 145 CG GLN A 9 2.875 -21.911 8.371 1.00 0.00 C ATOM 146 CD GLN A 9 2.628 -21.807 9.856 1.00 0.00 C ATOM 147 OE1 GLN A 9 3.220 -22.518 10.665 1.00 0.00 O ATOM 148 NE2 GLN A 9 1.807 -20.826 10.225 1.00 0.00 N ATOM 0 H GLN A 9 6.766 -21.443 6.137 1.00 0.00 H new ATOM 0 HA GLN A 9 4.123 -22.279 5.925 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.378 -23.397 8.057 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.968 -21.924 8.800 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.651 -20.952 7.903 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.188 -22.642 7.945 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.337 -20.261 9.518 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.648 -20.639 11.215 1.00 0.00 H new ATOM 157 N ARG A 10 5.102 -19.608 7.602 1.00 0.00 N ATOM 158 CA ARG A 10 5.306 -18.168 7.548 1.00 0.00 C ATOM 159 C ARG A 10 3.971 -17.444 7.400 1.00 0.00 C ATOM 160 O ARG A 10 3.074 -17.909 6.697 1.00 0.00 O ATOM 161 CB ARG A 10 6.244 -17.766 6.401 1.00 0.00 C ATOM 162 CG ARG A 10 7.543 -18.555 6.340 1.00 0.00 C ATOM 163 CD ARG A 10 7.630 -19.384 5.103 1.00 0.00 C ATOM 164 NE ARG A 10 7.816 -18.570 3.910 1.00 0.00 N ATOM 165 CZ ARG A 10 8.045 -19.087 2.701 1.00 0.00 C ATOM 166 NH1 ARG A 10 8.317 -20.378 2.537 1.00 0.00 N ATOM 167 NH2 ARG A 10 8.057 -18.279 1.640 1.00 0.00 N ATOM 0 H ARG A 10 5.347 -20.033 8.496 1.00 0.00 H new ATOM 0 HA ARG A 10 5.776 -17.874 8.486 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.715 -17.889 5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.482 -16.707 6.498 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.388 -17.867 6.377 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.618 -19.200 7.216 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.459 -20.086 5.195 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.721 -19.976 4.999 1.00 0.00 H new ATOM 0 HE ARG A 10 7.769 -17.555 4.003 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.354 -20.998 3.346 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.488 -20.748 1.602 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.892 -17.279 1.758 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.231 -18.661 0.710 1.00 0.00 H new ATOM 181 N LYS A 11 3.934 -16.208 7.894 1.00 0.00 N ATOM 182 CA LYS A 11 2.853 -15.287 7.561 1.00 0.00 C ATOM 183 C LYS A 11 3.273 -14.372 6.415 1.00 0.00 C ATOM 184 O LYS A 11 2.459 -14.007 5.566 1.00 0.00 O ATOM 185 CB LYS A 11 2.447 -14.431 8.761 1.00 0.00 C ATOM 186 CG LYS A 11 0.939 -14.207 8.882 1.00 0.00 C ATOM 187 CD LYS A 11 0.179 -15.463 9.265 1.00 0.00 C ATOM 188 CE LYS A 11 -1.159 -15.225 9.838 1.00 0.00 C ATOM 189 NZ LYS A 11 -1.752 -16.452 10.384 1.00 0.00 N ATOM 0 H LYS A 11 4.638 -15.824 8.524 1.00 0.00 H new ATOM 0 HA LYS A 11 1.996 -15.890 7.262 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.808 -14.907 9.673 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.943 -13.463 8.689 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.751 -13.434 9.628 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.556 -13.833 7.932 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.074 -16.091 8.380 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.773 -16.025 9.986 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.087 -14.476 10.626 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.815 -14.817 9.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.691 -16.239 10.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.845 -17.159 9.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.140 -16.828 11.136 1.00 0.00 H new ATOM 203 N ILE A 12 4.584 -14.182 6.288 1.00 0.00 N ATOM 204 CA ILE A 12 5.153 -13.585 5.084 1.00 0.00 C ATOM 205 C ILE A 12 4.683 -12.146 4.929 1.00 0.00 C ATOM 206 O ILE A 12 3.972 -11.795 3.990 1.00 0.00 O ATOM 207 CB ILE A 12 4.797 -14.464 3.825 1.00 0.00 C ATOM 208 CG1 ILE A 12 5.314 -15.909 4.054 1.00 0.00 C ATOM 209 CG2 ILE A 12 5.323 -13.859 2.507 1.00 0.00 C ATOM 210 CD1 ILE A 12 5.029 -16.883 2.885 1.00 0.00 C ATOM 0 H ILE A 12 5.269 -14.432 7.001 1.00 0.00 H new ATOM 0 HA ILE A 12 6.239 -13.560 5.173 1.00 0.00 H new ATOM 0 HB ILE A 12 3.713 -14.486 3.714 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.390 -15.874 4.228 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.858 -16.306 4.961 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.049 -14.507 1.674 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.884 -12.872 2.359 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.408 -13.770 2.555 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.424 -17.869 3.129 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.953 -16.952 2.723 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.509 -16.514 1.979 1.00 0.00 H new ATOM 222 N ILE A 13 5.213 -11.285 5.798 1.00 0.00 N ATOM 223 CA ILE A 13 4.725 -9.906 5.873 1.00 0.00 C ATOM 224 C ILE A 13 5.484 -9.020 4.902 1.00 0.00 C ATOM 225 O ILE A 13 6.121 -8.038 5.283 1.00 0.00 O ATOM 226 CB ILE A 13 4.857 -9.409 7.369 1.00 0.00 C ATOM 227 CG1 ILE A 13 6.341 -9.515 7.804 1.00 0.00 C ATOM 228 CG2 ILE A 13 3.914 -10.169 8.326 1.00 0.00 C ATOM 229 CD1 ILE A 13 6.752 -8.533 8.928 1.00 0.00 C ATOM 0 H ILE A 13 5.966 -11.510 6.448 1.00 0.00 H new ATOM 0 HA ILE A 13 3.676 -9.856 5.581 1.00 0.00 H new ATOM 0 HB ILE A 13 4.544 -8.366 7.423 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.536 -10.534 8.139 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.975 -9.339 6.935 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.043 -9.791 9.340 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.881 -10.021 8.012 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.152 -11.233 8.302 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.805 -8.676 9.169 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.593 -7.508 8.592 1.00 0.00 H new ATOM 0 HD13 ILE A 13 6.148 -8.722 9.815 1.00 0.00 H new ATOM 241 N LYS A 14 5.372 -9.355 3.617 1.00 0.00 N ATOM 242 CA LYS A 14 5.961 -8.537 2.565 1.00 0.00 C ATOM 243 C LYS A 14 4.876 -8.020 1.626 1.00 0.00 C ATOM 244 O LYS A 14 4.007 -8.775 1.186 1.00 0.00 O ATOM 245 CB LYS A 14 6.994 -9.317 1.750 1.00 0.00 C ATOM 246 CG LYS A 14 6.466 -10.632 1.175 1.00 0.00 C ATOM 247 CD LYS A 14 7.558 -11.655 0.927 1.00 0.00 C ATOM 248 CE LYS A 14 7.726 -12.049 -0.485 1.00 0.00 C ATOM 249 NZ LYS A 14 7.208 -13.398 -0.747 1.00 0.00 N ATOM 0 H LYS A 14 4.880 -10.184 3.283 1.00 0.00 H new ATOM 0 HA LYS A 14 6.464 -7.701 3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.345 -8.689 0.931 1.00 0.00 H new ATOM 0 HB3 LYS A 14 7.856 -9.529 2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.732 -11.053 1.862 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.947 -10.429 0.238 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.503 -11.253 1.293 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.342 -12.547 1.515 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.211 -11.333 -1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.783 -12.009 -0.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.346 -13.634 -1.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.717 -14.086 -0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.194 -13.430 -0.520 1.00 0.00 H new ATOM 263 N CYS A 15 4.838 -6.702 1.472 1.00 0.00 N ATOM 264 CA CYS A 15 3.687 -6.045 0.844 1.00 0.00 C ATOM 265 C CYS A 15 3.978 -5.799 -0.631 1.00 0.00 C ATOM 266 O CYS A 15 5.006 -5.233 -0.998 1.00 0.00 O ATOM 267 CB CYS A 15 3.346 -4.759 1.590 1.00 0.00 C ATOM 268 SG CYS A 15 1.786 -3.982 1.119 1.00 0.00 S ATOM 0 H CYS A 15 5.580 -6.068 1.768 1.00 0.00 H new ATOM 0 HA CYS A 15 2.812 -6.692 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.317 -4.975 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.152 -4.042 1.432 1.00 0.00 H new ATOM 273 N PHE A 16 3.156 -6.423 -1.472 1.00 0.00 N ATOM 274 CA PHE A 16 3.312 -6.300 -2.917 1.00 0.00 C ATOM 275 C PHE A 16 3.157 -4.849 -3.356 1.00 0.00 C ATOM 276 O PHE A 16 3.422 -4.516 -4.517 1.00 0.00 O ATOM 277 CB PHE A 16 2.302 -7.184 -3.698 1.00 0.00 C ATOM 278 CG PHE A 16 2.488 -7.122 -5.184 1.00 0.00 C ATOM 279 CD1 PHE A 16 3.771 -7.375 -5.680 1.00 0.00 C ATOM 280 CD2 PHE A 16 1.445 -6.883 -6.079 1.00 0.00 C ATOM 281 CE1 PHE A 16 4.039 -7.289 -7.037 1.00 0.00 C ATOM 282 CE2 PHE A 16 1.688 -6.820 -7.455 1.00 0.00 C ATOM 283 CZ PHE A 16 3.000 -7.003 -7.925 1.00 0.00 C ATOM 0 H PHE A 16 2.379 -7.016 -1.178 1.00 0.00 H new ATOM 0 HA PHE A 16 4.318 -6.650 -3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.404 -8.218 -3.369 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.288 -6.869 -3.452 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.564 -7.641 -4.996 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.441 -6.745 -5.706 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.043 -7.442 -7.405 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.879 -6.633 -8.146 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.206 -6.922 -8.982 1.00 0.00 H new ATOM 293 N ASN A 17 2.483 -4.060 -2.529 1.00 0.00 N ATOM 294 CA ASN A 17 1.849 -2.820 -2.994 1.00 0.00 C ATOM 295 C ASN A 17 2.799 -1.648 -2.795 1.00 0.00 C ATOM 296 O ASN A 17 3.144 -0.939 -3.739 1.00 0.00 O ATOM 297 CB ASN A 17 0.486 -2.643 -2.323 1.00 0.00 C ATOM 298 CG ASN A 17 -0.330 -1.510 -2.907 1.00 0.00 C ATOM 299 OD1 ASN A 17 -1.077 -1.702 -3.881 1.00 0.00 O ATOM 300 ND2 ASN A 17 -0.076 -0.291 -2.424 1.00 0.00 N ATOM 0 H ASN A 17 2.358 -4.250 -1.535 1.00 0.00 H new ATOM 0 HA ASN A 17 1.650 -2.870 -4.064 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.078 -3.571 -2.413 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.634 -2.463 -1.258 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.502 0.528 -2.857 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.544 -0.179 -1.622 1.00 0.00 H new ATOM 307 N CYS A 18 3.338 -1.551 -1.580 1.00 0.00 N ATOM 308 CA CYS A 18 4.379 -0.577 -1.288 1.00 0.00 C ATOM 309 C CYS A 18 5.759 -1.209 -1.412 1.00 0.00 C ATOM 310 O CYS A 18 6.771 -0.514 -1.502 1.00 0.00 O ATOM 311 CB CYS A 18 4.170 0.076 0.074 1.00 0.00 C ATOM 312 SG CYS A 18 4.048 -1.076 1.461 1.00 0.00 S ATOM 0 H CYS A 18 3.070 -2.134 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 18 4.314 0.219 -2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.996 0.762 0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.260 0.675 0.037 1.00 0.00 H new ATOM 317 N GLY A 19 5.804 -2.521 -1.190 1.00 0.00 N ATOM 318 CA GLY A 19 7.061 -3.252 -1.199 1.00 0.00 C ATOM 319 C GLY A 19 7.565 -3.467 0.224 1.00 0.00 C ATOM 320 O GLY A 19 8.376 -4.357 0.482 1.00 0.00 O ATOM 0 H GLY A 19 4.983 -3.096 -1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.925 -4.215 -1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.805 -2.701 -1.775 1.00 0.00 H new ATOM 324 N LYS A 20 7.240 -2.512 1.091 1.00 0.00 N ATOM 325 CA LYS A 20 7.790 -2.487 2.440 1.00 0.00 C ATOM 326 C LYS A 20 7.231 -3.644 3.261 1.00 0.00 C ATOM 327 O LYS A 20 6.389 -4.407 2.786 1.00 0.00 O ATOM 328 CB LYS A 20 7.488 -1.169 3.152 1.00 0.00 C ATOM 329 CG LYS A 20 8.642 -0.164 3.107 1.00 0.00 C ATOM 330 CD LYS A 20 8.174 1.279 3.095 1.00 0.00 C ATOM 331 CE LYS A 20 9.225 2.271 3.387 1.00 0.00 C ATOM 332 NZ LYS A 20 8.898 3.093 4.559 1.00 0.00 N ATOM 0 H LYS A 20 6.599 -1.747 0.882 1.00 0.00 H new ATOM 0 HA LYS A 20 8.872 -2.586 2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.606 -0.716 2.699 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.240 -1.377 4.193 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.288 -0.323 3.970 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.245 -0.352 2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.747 1.500 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.373 1.393 3.826 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.171 1.757 3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.365 2.916 2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.663 3.776 4.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.009 3.604 4.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.790 2.481 5.393 1.00 0.00 H new ATOM 346 N GLU A 21 7.868 -3.892 4.402 1.00 0.00 N ATOM 347 CA GLU A 21 7.592 -5.089 5.185 1.00 0.00 C ATOM 348 C GLU A 21 6.827 -4.729 6.454 1.00 0.00 C ATOM 349 O GLU A 21 7.228 -3.837 7.203 1.00 0.00 O ATOM 350 CB GLU A 21 8.940 -5.745 5.514 1.00 0.00 C ATOM 351 CG GLU A 21 9.781 -5.362 6.590 1.00 0.00 C ATOM 352 CD GLU A 21 11.259 -5.527 6.396 1.00 0.00 C ATOM 353 OE1 GLU A 21 11.799 -5.629 5.308 1.00 0.00 O ATOM 354 OE2 GLU A 21 11.869 -5.629 7.482 1.00 0.00 O ATOM 0 H GLU A 21 8.578 -3.280 4.803 1.00 0.00 H new ATOM 0 HA GLU A 21 6.968 -5.784 4.624 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.732 -6.805 5.657 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.546 -5.657 4.612 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.585 -4.314 6.816 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.489 -5.937 7.468 1.00 0.00 H new ATOM 361 N GLY A 22 5.844 -5.563 6.784 1.00 0.00 N ATOM 362 CA GLY A 22 5.180 -5.483 8.078 1.00 0.00 C ATOM 363 C GLY A 22 3.706 -5.130 7.902 1.00 0.00 C ATOM 364 O GLY A 22 3.022 -4.791 8.871 1.00 0.00 O ATOM 0 H GLY A 22 5.492 -6.300 6.173 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.272 -6.435 8.600 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.668 -4.731 8.698 1.00 0.00 H new ATOM 368 N HIS A 23 3.176 -5.455 6.726 1.00 0.00 N ATOM 369 CA HIS A 23 1.730 -5.489 6.523 1.00 0.00 C ATOM 370 C HIS A 23 1.403 -6.118 5.175 1.00 0.00 C ATOM 371 O HIS A 23 2.290 -6.408 4.374 1.00 0.00 O ATOM 372 CB HIS A 23 1.062 -4.094 6.612 1.00 0.00 C ATOM 373 CG HIS A 23 1.556 -3.148 5.560 1.00 0.00 C ATOM 374 ND1 HIS A 23 2.665 -2.352 5.696 1.00 0.00 N ATOM 375 CD2 HIS A 23 1.152 -3.007 4.271 1.00 0.00 C ATOM 376 CE1 HIS A 23 2.920 -1.758 4.540 1.00 0.00 C ATOM 377 NE2 HIS A 23 2.019 -2.138 3.661 1.00 0.00 N ATOM 0 H HIS A 23 3.724 -5.698 5.901 1.00 0.00 H new ATOM 0 HA HIS A 23 1.324 -6.092 7.335 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.018 -4.206 6.516 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.252 -3.667 7.597 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.207 -2.236 6.552 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.303 -3.491 3.811 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.734 -1.074 4.351 1.00 0.00 H new ATOM 385 N ILE A 24 0.137 -6.511 5.024 1.00 0.00 N ATOM 386 CA ILE A 24 -0.331 -7.068 3.764 1.00 0.00 C ATOM 387 C ILE A 24 -1.036 -6.001 2.935 1.00 0.00 C ATOM 388 O ILE A 24 -1.377 -4.928 3.427 1.00 0.00 O ATOM 389 CB ILE A 24 -1.268 -8.311 4.031 1.00 0.00 C ATOM 390 CG1 ILE A 24 -2.438 -7.878 4.942 1.00 0.00 C ATOM 391 CG2 ILE A 24 -0.498 -9.532 4.573 1.00 0.00 C ATOM 392 CD1 ILE A 24 -2.126 -7.870 6.458 1.00 0.00 C ATOM 0 H ILE A 24 -0.573 -6.453 5.754 1.00 0.00 H new ATOM 0 HA ILE A 24 0.528 -7.414 3.189 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.681 -8.650 3.081 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.755 -6.878 4.648 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.281 -8.545 4.765 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.192 -10.356 4.738 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.259 -9.835 3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.016 -9.270 5.515 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.011 -7.552 7.010 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.841 -8.873 6.776 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.307 -7.179 6.657 1.00 0.00 H new ATOM 404 N ALA A 25 -1.236 -6.308 1.657 1.00 0.00 N ATOM 405 CA ALA A 25 -1.559 -5.256 0.679 1.00 0.00 C ATOM 406 C ALA A 25 -3.051 -4.982 0.676 1.00 0.00 C ATOM 407 O ALA A 25 -3.492 -3.852 0.449 1.00 0.00 O ATOM 408 CB ALA A 25 -1.071 -5.728 -0.695 1.00 0.00 C ATOM 0 H ALA A 25 -1.184 -7.252 1.273 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.064 -4.321 0.939 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.297 -4.967 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.006 -5.895 -0.661 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.574 -6.658 -0.960 1.00 0.00 H new ATOM 414 N LYS A 26 -3.823 -5.978 1.106 1.00 0.00 N ATOM 415 CA LYS A 26 -5.236 -5.780 1.400 1.00 0.00 C ATOM 416 C LYS A 26 -5.409 -4.774 2.532 1.00 0.00 C ATOM 417 O LYS A 26 -6.486 -4.210 2.723 1.00 0.00 O ATOM 418 CB LYS A 26 -5.925 -7.090 1.787 1.00 0.00 C ATOM 419 CG LYS A 26 -7.440 -7.078 1.580 1.00 0.00 C ATOM 420 CD LYS A 26 -7.898 -8.002 0.468 1.00 0.00 C ATOM 421 CE LYS A 26 -7.983 -7.371 -0.863 1.00 0.00 C ATOM 422 NZ LYS A 26 -6.828 -7.705 -1.706 1.00 0.00 N ATOM 0 H LYS A 26 -3.491 -6.930 1.258 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.701 -5.399 0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.495 -7.902 1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.713 -7.305 2.834 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.930 -7.368 2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.761 -6.061 1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.212 -8.847 0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.878 -8.403 0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.899 -7.693 -1.359 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.047 -6.289 -0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.928 -7.241 -2.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.956 -7.375 -1.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.781 -8.735 -1.838 1.00 0.00 H new ATOM 436 N ASN A 27 -4.416 -4.750 3.422 1.00 0.00 N ATOM 437 CA ASN A 27 -4.447 -3.845 4.562 1.00 0.00 C ATOM 438 C ASN A 27 -3.531 -2.650 4.332 1.00 0.00 C ATOM 439 O ASN A 27 -3.188 -1.925 5.268 1.00 0.00 O ATOM 440 CB ASN A 27 -4.189 -4.587 5.874 1.00 0.00 C ATOM 441 CG ASN A 27 -5.382 -4.577 6.810 1.00 0.00 C ATOM 442 OD1 ASN A 27 -5.797 -5.630 7.319 1.00 0.00 O ATOM 443 ND2 ASN A 27 -5.888 -3.381 7.110 1.00 0.00 N ATOM 0 H ASN A 27 -3.588 -5.344 3.373 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.453 -3.436 4.659 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.917 -5.619 5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.336 -4.134 6.379 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.649 -3.304 7.784 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.514 -2.543 6.665 1.00 0.00 H new ATOM 450 N CYS A 28 -3.427 -2.265 3.055 1.00 0.00 N ATOM 451 CA CYS A 28 -2.507 -1.185 2.686 1.00 0.00 C ATOM 452 C CYS A 28 -3.290 0.011 2.164 1.00 0.00 C ATOM 453 O CYS A 28 -3.959 -0.069 1.132 1.00 0.00 O ATOM 454 CB CYS A 28 -1.496 -1.695 1.658 1.00 0.00 C ATOM 455 SG CYS A 28 -0.098 -0.596 1.363 1.00 0.00 S ATOM 0 H CYS A 28 -3.952 -2.671 2.280 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.953 -0.857 3.566 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.117 -2.661 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.013 -1.864 0.713 1.00 0.00 H new ATOM 460 N ARG A 29 -3.052 1.167 2.780 1.00 0.00 N ATOM 461 CA ARG A 29 -3.513 2.435 2.226 1.00 0.00 C ATOM 462 C ARG A 29 -2.325 3.361 1.969 1.00 0.00 C ATOM 463 O ARG A 29 -2.493 4.583 1.882 1.00 0.00 O ATOM 464 CB ARG A 29 -4.518 3.128 3.153 1.00 0.00 C ATOM 465 CG ARG A 29 -5.970 2.731 2.925 1.00 0.00 C ATOM 466 CD ARG A 29 -6.802 3.891 2.496 1.00 0.00 C ATOM 467 NE ARG A 29 -7.717 3.541 1.419 1.00 0.00 N ATOM 468 CZ ARG A 29 -8.813 2.801 1.602 1.00 0.00 C ATOM 469 NH1 ARG A 29 -9.033 2.157 2.744 1.00 0.00 N ATOM 470 NH2 ARG A 29 -9.677 2.657 0.597 1.00 0.00 N ATOM 0 H ARG A 29 -2.544 1.250 3.661 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.018 2.217 1.285 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.252 2.905 4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.426 4.207 3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.018 1.949 2.167 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.380 2.310 3.843 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.371 4.263 3.348 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.151 4.702 2.169 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.511 3.878 0.479 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.357 2.222 3.505 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.878 1.598 2.860 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.497 3.110 -0.299 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.518 2.094 0.724 1.00 0.00 H new ATOM 484 N ALA A 30 -1.250 2.763 1.483 1.00 0.00 N ATOM 485 CA ALA A 30 -0.120 3.503 0.930 1.00 0.00 C ATOM 486 C ALA A 30 -0.554 4.399 -0.213 1.00 0.00 C ATOM 487 O ALA A 30 -1.485 4.060 -0.950 1.00 0.00 O ATOM 488 CB ALA A 30 0.913 2.466 0.455 1.00 0.00 C ATOM 0 H ALA A 30 -1.133 1.750 1.459 1.00 0.00 H new ATOM 0 HA ALA A 30 0.311 4.157 1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.777 2.980 0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.231 1.856 1.300 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.464 1.827 -0.305 1.00 0.00 H new ATOM 494 N PRO A 31 0.095 5.581 -0.373 1.00 0.00 N ATOM 495 CA PRO A 31 -0.517 6.619 -1.179 1.00 0.00 C ATOM 496 C PRO A 31 -0.624 6.152 -2.634 1.00 0.00 C ATOM 497 O PRO A 31 -1.707 6.190 -3.221 1.00 0.00 O ATOM 498 CB PRO A 31 0.371 7.803 -0.829 1.00 0.00 C ATOM 499 CG PRO A 31 1.692 7.165 -0.399 1.00 0.00 C ATOM 500 CD PRO A 31 1.333 5.905 0.326 1.00 0.00 C ATOM 0 HA PRO A 31 -1.557 6.888 -0.997 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.508 8.465 -1.684 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -0.061 8.402 -0.028 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.320 6.951 -1.264 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.257 7.838 0.246 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.091 5.129 0.221 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.184 6.062 1.394 1.00 0.00 H new ATOM 508 N ARG A 32 0.536 6.007 -3.267 1.00 0.00 N ATOM 509 CA ARG A 32 0.601 5.892 -4.721 1.00 0.00 C ATOM 510 C ARG A 32 0.119 7.178 -5.377 1.00 0.00 C ATOM 511 O ARG A 32 -0.313 7.189 -6.527 1.00 0.00 O ATOM 512 CB ARG A 32 -0.224 4.702 -5.229 1.00 0.00 C ATOM 513 CG ARG A 32 0.588 3.452 -5.535 1.00 0.00 C ATOM 514 CD ARG A 32 -0.219 2.212 -5.348 1.00 0.00 C ATOM 515 NE ARG A 32 -1.554 2.335 -5.913 1.00 0.00 N ATOM 516 CZ ARG A 32 -1.792 2.377 -7.226 1.00 0.00 C ATOM 517 NH1 ARG A 32 -0.839 2.108 -8.114 1.00 0.00 N ATOM 518 NH2 ARG A 32 -3.026 2.640 -7.656 1.00 0.00 N ATOM 0 H ARG A 32 1.441 5.966 -2.799 1.00 0.00 H new ATOM 0 HA ARG A 32 1.643 5.720 -4.992 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.979 4.455 -4.482 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.755 5.004 -6.132 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.954 3.497 -6.561 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.463 3.418 -4.886 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.295 1.372 -5.815 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.296 1.987 -4.284 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.347 2.392 -5.274 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.099 1.863 -7.797 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.046 2.147 -9.112 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.775 2.806 -6.984 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.221 2.675 -8.657 1.00 0.00 H new ATOM 532 N LYS A 33 0.290 8.285 -4.657 1.00 0.00 N ATOM 533 CA LYS A 33 -0.232 9.568 -5.110 1.00 0.00 C ATOM 534 C LYS A 33 0.438 10.710 -4.352 1.00 0.00 C ATOM 535 O LYS A 33 0.525 10.684 -3.123 1.00 0.00 O ATOM 536 CB LYS A 33 -1.747 9.664 -4.918 1.00 0.00 C ATOM 537 CG LYS A 33 -2.372 10.917 -5.532 1.00 0.00 C ATOM 538 CD LYS A 33 -3.607 10.621 -6.361 1.00 0.00 C ATOM 539 CE LYS A 33 -4.879 10.683 -5.617 1.00 0.00 C ATOM 540 NZ LYS A 33 -5.734 9.519 -5.887 1.00 0.00 N ATOM 0 H LYS A 33 0.782 8.318 -3.764 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.012 9.647 -6.175 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.215 8.784 -5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.970 9.644 -3.851 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.635 11.612 -4.735 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.632 11.415 -6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.651 11.329 -7.188 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.505 9.627 -6.797 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.671 10.740 -4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.412 11.595 -5.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.617 9.603 -5.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.955 9.478 -6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.236 8.650 -5.606 1.00 0.00 H new ATOM 554 N ARG A 34 1.108 11.578 -5.105 1.00 0.00 N ATOM 555 CA ARG A 34 2.013 12.558 -4.517 1.00 0.00 C ATOM 556 C ARG A 34 1.338 13.923 -4.439 1.00 0.00 C ATOM 557 O ARG A 34 0.116 14.031 -4.552 1.00 0.00 O ATOM 558 CB ARG A 34 3.321 12.668 -5.311 1.00 0.00 C ATOM 559 CG ARG A 34 4.489 11.891 -4.719 1.00 0.00 C ATOM 560 CD ARG A 34 4.150 10.453 -4.522 1.00 0.00 C ATOM 561 NE ARG A 34 5.028 9.810 -3.555 1.00 0.00 N ATOM 562 CZ ARG A 34 4.912 9.979 -2.236 1.00 0.00 C ATOM 563 NH1 ARG A 34 4.108 10.906 -1.722 1.00 0.00 N ATOM 564 NH2 ARG A 34 5.659 9.239 -1.417 1.00 0.00 N ATOM 0 H ARG A 34 1.041 11.622 -6.122 1.00 0.00 H new ATOM 0 HA ARG A 34 2.257 12.217 -3.511 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.145 12.315 -6.327 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.600 13.719 -5.383 1.00 0.00 H new ATOM 0 HG2 ARG A 34 5.353 11.974 -5.378 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.773 12.332 -3.764 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.117 10.368 -4.186 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.219 9.931 -5.476 1.00 0.00 H new ATOM 0 HE ARG A 34 5.768 9.200 -3.902 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.563 11.507 -2.340 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.037 11.015 -0.710 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.310 8.553 -1.800 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.580 9.358 -0.407 1.00 0.00 H new ATOM 578 N GLY A 35 2.115 14.920 -4.024 1.00 0.00 N ATOM 579 CA GLY A 35 1.563 16.221 -3.670 1.00 0.00 C ATOM 580 C GLY A 35 1.256 17.028 -4.927 1.00 0.00 C ATOM 581 O GLY A 35 0.903 16.471 -5.966 1.00 0.00 O ATOM 0 H GLY A 35 3.128 14.850 -3.925 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.654 16.090 -3.083 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.270 16.765 -3.044 1.00 0.00 H new ATOM 585 N CYS A 36 1.210 18.348 -4.761 1.00 0.00 N ATOM 586 CA CYS A 36 0.674 19.225 -5.797 1.00 0.00 C ATOM 587 C CYS A 36 1.517 20.492 -5.905 1.00 0.00 C ATOM 588 O CYS A 36 1.455 21.365 -5.037 1.00 0.00 O ATOM 589 CB CYS A 36 -0.795 19.548 -5.533 1.00 0.00 C ATOM 590 SG CYS A 36 -1.663 20.286 -6.938 1.00 0.00 S ATOM 0 H CYS A 36 1.536 18.831 -3.924 1.00 0.00 H new ATOM 0 HA CYS A 36 0.724 18.705 -6.754 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.310 18.631 -5.245 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.858 20.229 -4.684 1.00 0.00 H new ATOM 595 N TRP A 37 2.017 20.728 -7.119 1.00 0.00 N ATOM 596 CA TRP A 37 2.757 21.946 -7.411 1.00 0.00 C ATOM 597 C TRP A 37 1.881 22.932 -8.179 1.00 0.00 C ATOM 598 O TRP A 37 2.380 23.902 -8.754 1.00 0.00 O ATOM 599 CB TRP A 37 4.067 21.641 -8.141 1.00 0.00 C ATOM 600 CG TRP A 37 5.289 21.725 -7.297 1.00 0.00 C ATOM 601 CD1 TRP A 37 5.615 20.947 -6.220 1.00 0.00 C ATOM 602 CD2 TRP A 37 6.402 22.613 -7.495 1.00 0.00 C ATOM 603 NE1 TRP A 37 6.840 21.317 -5.716 1.00 0.00 N ATOM 604 CE2 TRP A 37 7.342 22.334 -6.478 1.00 0.00 C ATOM 605 CE3 TRP A 37 6.669 23.619 -8.417 1.00 0.00 C ATOM 606 CZ2 TRP A 37 8.539 23.028 -6.365 1.00 0.00 C ATOM 607 CZ3 TRP A 37 7.857 24.313 -8.303 1.00 0.00 C ATOM 608 CH2 TRP A 37 8.777 24.025 -7.299 1.00 0.00 C ATOM 0 H TRP A 37 1.921 20.091 -7.910 1.00 0.00 H new ATOM 0 HA TRP A 37 3.031 22.419 -6.468 1.00 0.00 H new ATOM 0 HB2 TRP A 37 4.005 20.639 -8.565 1.00 0.00 H new ATOM 0 HB3 TRP A 37 4.171 22.335 -8.975 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.998 20.155 -5.822 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.299 20.900 -4.906 1.00 0.00 H new ATOM 0 HE3 TRP A 37 5.965 23.852 -9.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.252 22.802 -5.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 8.078 25.099 -9.010 1.00 0.00 H new ATOM 0 HH2 TRP A 37 9.696 24.590 -7.246 1.00 0.00 H new ATOM 619 N LYS A 38 0.577 22.841 -7.926 1.00 0.00 N ATOM 620 CA LYS A 38 -0.373 23.801 -8.466 1.00 0.00 C ATOM 621 C LYS A 38 -0.943 24.673 -7.352 1.00 0.00 C ATOM 622 O LYS A 38 -0.812 25.897 -7.376 1.00 0.00 O ATOM 623 CB LYS A 38 -1.527 23.113 -9.198 1.00 0.00 C ATOM 624 CG LYS A 38 -1.985 23.846 -10.459 1.00 0.00 C ATOM 625 CD LYS A 38 -2.553 22.918 -11.516 1.00 0.00 C ATOM 626 CE LYS A 38 -3.444 23.568 -12.495 1.00 0.00 C ATOM 627 NZ LYS A 38 -3.262 23.032 -13.850 1.00 0.00 N ATOM 0 H LYS A 38 0.158 22.111 -7.350 1.00 0.00 H new ATOM 0 HA LYS A 38 0.172 24.418 -9.181 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.222 22.102 -9.468 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.373 23.020 -8.516 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.740 24.584 -10.189 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.142 24.393 -10.880 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.726 22.451 -12.052 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.103 22.118 -11.020 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.481 23.431 -12.188 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.253 24.641 -12.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.908 23.517 -14.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.280 23.186 -14.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.469 22.013 -13.851 1.00 0.00 H new ATOM 641 N CYS A 39 -1.384 24.014 -6.283 1.00 0.00 N ATOM 642 CA CYS A 39 -1.784 24.712 -5.070 1.00 0.00 C ATOM 643 C CYS A 39 -0.671 24.663 -4.032 1.00 0.00 C ATOM 644 O CYS A 39 -0.515 25.572 -3.218 1.00 0.00 O ATOM 645 CB CYS A 39 -3.099 24.166 -4.521 1.00 0.00 C ATOM 646 SG CYS A 39 -3.115 22.383 -4.219 1.00 0.00 S ATOM 0 H CYS A 39 -1.472 22.999 -6.235 1.00 0.00 H new ATOM 0 HA CYS A 39 -1.957 25.759 -5.320 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.328 24.680 -3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.897 24.408 -5.222 1.00 0.00 H new ATOM 651 N GLY A 40 0.005 23.518 -3.975 1.00 0.00 N ATOM 652 CA GLY A 40 1.098 23.327 -3.034 1.00 0.00 C ATOM 653 C GLY A 40 0.800 22.158 -2.100 1.00 0.00 C ATOM 654 O GLY A 40 1.687 21.667 -1.400 1.00 0.00 O ATOM 0 H GLY A 40 -0.187 22.712 -4.570 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.025 23.140 -3.577 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.248 24.236 -2.452 1.00 0.00 H new ATOM 658 N LYS A 41 -0.490 21.881 -1.930 1.00 0.00 N ATOM 659 CA LYS A 41 -0.942 20.950 -0.905 1.00 0.00 C ATOM 660 C LYS A 41 -0.394 19.552 -1.177 1.00 0.00 C ATOM 661 O LYS A 41 -0.007 19.234 -2.303 1.00 0.00 O ATOM 662 CB LYS A 41 -2.468 20.883 -0.831 1.00 0.00 C ATOM 663 CG LYS A 41 -3.020 20.825 0.594 1.00 0.00 C ATOM 664 CD LYS A 41 -3.084 22.185 1.263 1.00 0.00 C ATOM 665 CE LYS A 41 -4.427 22.583 1.724 1.00 0.00 C ATOM 666 NZ LYS A 41 -4.696 22.134 3.096 1.00 0.00 N ATOM 0 H LYS A 41 -1.239 22.289 -2.490 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.566 21.317 0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.885 21.755 -1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.810 20.004 -1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.019 20.390 0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.396 20.161 1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.406 22.187 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.717 22.936 0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.520 23.668 1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.178 22.167 1.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.650 22.435 3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.633 21.097 3.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.996 22.551 3.742 1.00 0.00 H new ATOM 680 N GLU A 42 -0.581 18.668 -0.201 1.00 0.00 N ATOM 681 CA GLU A 42 -0.335 17.246 -0.403 1.00 0.00 C ATOM 682 C GLU A 42 -1.611 16.447 -0.162 1.00 0.00 C ATOM 683 O GLU A 42 -2.344 16.699 0.794 1.00 0.00 O ATOM 684 CB GLU A 42 0.776 16.829 0.570 1.00 0.00 C ATOM 685 CG GLU A 42 1.978 17.552 0.779 1.00 0.00 C ATOM 686 CD GLU A 42 3.245 16.939 0.261 1.00 0.00 C ATOM 687 OE1 GLU A 42 3.709 16.083 1.045 1.00 0.00 O ATOM 688 OE2 GLU A 42 3.727 17.184 -0.831 1.00 0.00 O ATOM 0 H GLU A 42 -0.902 18.912 0.736 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.024 17.048 -1.429 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.303 16.742 1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.077 15.825 0.271 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.866 18.534 0.320 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.094 17.712 1.851 1.00 0.00 H new ATOM 695 N GLY A 43 -1.969 15.634 -1.153 1.00 0.00 N ATOM 696 CA GLY A 43 -3.268 14.974 -1.165 1.00 0.00 C ATOM 697 C GLY A 43 -3.633 14.542 -2.581 1.00 0.00 C ATOM 698 O GLY A 43 -4.390 13.591 -2.776 1.00 0.00 O ATOM 0 H GLY A 43 -1.378 15.418 -1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.247 14.105 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.030 15.650 -0.777 1.00 0.00 H new ATOM 702 N HIS A 44 -3.256 15.376 -3.547 1.00 0.00 N ATOM 703 CA HIS A 44 -3.743 15.229 -4.913 1.00 0.00 C ATOM 704 C HIS A 44 -2.661 15.634 -5.909 1.00 0.00 C ATOM 705 O HIS A 44 -1.746 16.389 -5.576 1.00 0.00 O ATOM 706 CB HIS A 44 -5.027 16.049 -5.204 1.00 0.00 C ATOM 707 CG HIS A 44 -4.819 17.523 -5.031 1.00 0.00 C ATOM 708 ND1 HIS A 44 -5.348 18.262 -4.004 1.00 0.00 N ATOM 709 CD2 HIS A 44 -4.224 18.412 -5.866 1.00 0.00 C ATOM 710 CE1 HIS A 44 -5.052 19.539 -4.192 1.00 0.00 C ATOM 711 NE2 HIS A 44 -4.363 19.655 -5.306 1.00 0.00 N ATOM 0 H HIS A 44 -2.616 16.158 -3.408 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.997 14.175 -5.027 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -5.358 15.849 -6.223 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.824 15.717 -4.539 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -5.884 17.888 -3.221 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.732 18.182 -6.799 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.331 20.352 -3.538 1.00 0.00 H new ATOM 719 N GLN A 45 -2.938 15.362 -7.182 1.00 0.00 N ATOM 720 CA GLN A 45 -2.096 15.835 -8.268 1.00 0.00 C ATOM 721 C GLN A 45 -2.701 17.085 -8.903 1.00 0.00 C ATOM 722 O GLN A 45 -3.906 17.317 -8.819 1.00 0.00 O ATOM 723 CB GLN A 45 -1.809 14.768 -9.324 1.00 0.00 C ATOM 724 CG GLN A 45 -2.812 13.635 -9.371 1.00 0.00 C ATOM 725 CD GLN A 45 -2.490 12.599 -10.421 1.00 0.00 C ATOM 726 OE1 GLN A 45 -1.690 12.815 -11.327 1.00 0.00 O ATOM 727 NE2 GLN A 45 -3.147 11.448 -10.300 1.00 0.00 N ATOM 0 H GLN A 45 -3.744 14.814 -7.483 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.131 16.086 -7.828 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.776 15.246 -10.303 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -0.819 14.351 -9.139 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.852 13.153 -8.394 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.804 14.044 -9.565 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.803 11.313 -9.530 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.995 10.700 -10.977 1.00 0.00 H new ATOM 736 N MET A 46 -1.884 17.766 -9.701 1.00 0.00 N ATOM 737 CA MET A 46 -2.341 18.936 -10.435 1.00 0.00 C ATOM 738 C MET A 46 -3.447 18.559 -11.411 1.00 0.00 C ATOM 739 O MET A 46 -4.482 19.217 -11.493 1.00 0.00 O ATOM 740 CB MET A 46 -1.173 19.631 -11.136 1.00 0.00 C ATOM 741 CG MET A 46 0.001 19.776 -10.204 1.00 0.00 C ATOM 742 SD MET A 46 1.399 20.438 -11.181 1.00 0.00 S ATOM 743 CE MET A 46 2.564 19.074 -11.011 1.00 0.00 C ATOM 0 H MET A 46 -0.904 17.527 -9.854 1.00 0.00 H new ATOM 0 HA MET A 46 -2.760 19.649 -9.725 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.877 19.057 -12.014 1.00 0.00 H new ATOM 0 HB3 MET A 46 -1.487 20.614 -11.488 1.00 0.00 H new ATOM 0 HG2 MET A 46 -0.243 20.447 -9.381 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.262 18.814 -9.764 1.00 0.00 H new ATOM 0 HE1 MET A 46 3.482 19.310 -11.550 1.00 0.00 H new ATOM 0 HE2 MET A 46 2.792 18.920 -9.956 1.00 0.00 H new ATOM 0 HE3 MET A 46 2.124 18.166 -11.424 1.00 0.00 H new ATOM 753 N LYS A 47 -3.196 17.502 -12.179 1.00 0.00 N ATOM 754 CA LYS A 47 -4.171 17.011 -13.140 1.00 0.00 C ATOM 755 C LYS A 47 -5.450 16.576 -12.437 1.00 0.00 C ATOM 756 O LYS A 47 -6.541 16.649 -13.004 1.00 0.00 O ATOM 757 CB LYS A 47 -3.626 15.839 -13.958 1.00 0.00 C ATOM 758 CG LYS A 47 -3.303 14.598 -13.126 1.00 0.00 C ATOM 759 CD LYS A 47 -3.054 13.362 -13.969 1.00 0.00 C ATOM 760 CE LYS A 47 -4.243 12.520 -14.198 1.00 0.00 C ATOM 761 NZ LYS A 47 -3.882 11.149 -14.585 1.00 0.00 N ATOM 0 H LYS A 47 -2.325 16.971 -12.152 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.387 17.836 -13.819 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.356 15.572 -14.722 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.724 16.160 -14.478 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.422 14.797 -12.515 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.128 14.403 -12.441 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.654 13.672 -14.934 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.286 12.758 -13.485 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.848 12.493 -13.292 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.858 12.967 -14.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.747 10.592 -14.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.327 11.171 -15.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.317 10.712 -13.829 1.00 0.00 H new ATOM 775 N ASP A 48 -5.338 16.394 -11.121 1.00 0.00 N ATOM 776 CA ASP A 48 -6.485 16.011 -10.310 1.00 0.00 C ATOM 777 C ASP A 48 -6.669 16.990 -9.155 1.00 0.00 C ATOM 778 O ASP A 48 -7.372 16.702 -8.186 1.00 0.00 O ATOM 779 CB ASP A 48 -6.410 14.547 -9.883 1.00 0.00 C ATOM 780 CG ASP A 48 -7.757 13.849 -9.899 1.00 0.00 C ATOM 781 OD1 ASP A 48 -8.675 14.405 -9.258 1.00 0.00 O ATOM 782 OD2 ASP A 48 -7.941 12.845 -10.603 1.00 0.00 O ATOM 0 H ASP A 48 -4.468 16.506 -10.600 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.389 16.079 -10.916 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -5.726 14.017 -10.545 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.990 14.489 -8.879 1.00 0.00 H new ATOM 787 N CYS A 49 -6.266 18.234 -9.405 1.00 0.00 N ATOM 788 CA CYS A 49 -6.421 19.294 -8.416 1.00 0.00 C ATOM 789 C CYS A 49 -7.897 19.641 -8.250 1.00 0.00 C ATOM 790 O CYS A 49 -8.594 19.934 -9.221 1.00 0.00 O ATOM 791 CB CYS A 49 -5.576 20.509 -8.778 1.00 0.00 C ATOM 792 SG CYS A 49 -5.430 21.760 -7.481 1.00 0.00 S ATOM 0 H CYS A 49 -5.832 18.530 -10.279 1.00 0.00 H new ATOM 0 HA CYS A 49 -6.055 18.938 -7.453 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.576 20.169 -9.047 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.003 20.977 -9.665 1.00 0.00 H new ATOM 797 N THR A 50 -8.420 19.311 -7.068 1.00 0.00 N ATOM 798 CA THR A 50 -9.828 19.521 -6.775 1.00 0.00 C ATOM 799 C THR A 50 -10.184 21.002 -6.867 1.00 0.00 C ATOM 800 O THR A 50 -11.271 21.349 -7.351 1.00 0.00 O ATOM 801 CB THR A 50 -10.219 18.943 -5.349 1.00 0.00 C ATOM 802 OG1 THR A 50 -11.674 19.055 -5.257 1.00 0.00 O ATOM 803 CG2 THR A 50 -9.514 19.640 -4.187 1.00 0.00 C ATOM 0 H THR A 50 -7.886 18.898 -6.303 1.00 0.00 H new ATOM 0 HA THR A 50 -10.404 18.977 -7.524 1.00 0.00 H new ATOM 0 HB THR A 50 -9.888 17.908 -5.263 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.975 18.709 -4.391 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.832 19.190 -3.246 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.435 19.528 -4.296 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.771 20.699 -4.188 1.00 0.00 H new ATOM 811 N GLU A 51 -9.135 21.829 -6.864 1.00 0.00 N ATOM 812 CA GLU A 51 -9.289 23.264 -7.026 1.00 0.00 C ATOM 813 C GLU A 51 -10.135 23.858 -5.909 1.00 0.00 C ATOM 814 O GLU A 51 -9.731 24.846 -5.278 1.00 0.00 O ATOM 815 CB GLU A 51 -9.860 23.542 -8.415 1.00 0.00 C ATOM 816 CG GLU A 51 -11.183 23.956 -8.711 1.00 0.00 C ATOM 817 CD GLU A 51 -11.419 24.598 -10.046 1.00 0.00 C ATOM 818 OE1 GLU A 51 -11.001 25.775 -10.084 1.00 0.00 O ATOM 819 OE2 GLU A 51 -11.907 24.024 -11.004 1.00 0.00 O ATOM 0 H GLU A 51 -8.169 21.521 -6.750 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.318 23.754 -6.951 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -9.211 24.301 -8.852 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.706 22.625 -8.984 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -11.834 23.085 -8.635 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -11.498 24.658 -7.939 1.00 0.00 H new ATOM 826 N ARG A 52 -11.417 23.506 -5.911 1.00 0.00 N ATOM 827 CA ARG A 52 -12.371 24.049 -4.962 1.00 0.00 C ATOM 828 C ARG A 52 -12.442 25.571 -5.059 1.00 0.00 C ATOM 829 O ARG A 52 -11.861 26.163 -5.976 1.00 0.00 O ATOM 830 CB ARG A 52 -12.102 23.605 -3.526 1.00 0.00 C ATOM 831 CG ARG A 52 -10.938 24.277 -2.819 1.00 0.00 C ATOM 832 CD ARG A 52 -9.706 23.439 -2.853 1.00 0.00 C ATOM 833 NE ARG A 52 -8.495 24.247 -2.902 1.00 0.00 N ATOM 834 CZ ARG A 52 -7.367 23.910 -2.274 1.00 0.00 C ATOM 835 NH1 ARG A 52 -7.202 22.702 -1.743 1.00 0.00 N ATOM 836 NH2 ARG A 52 -6.358 24.781 -2.233 1.00 0.00 N ATOM 0 H ARG A 52 -11.818 22.839 -6.570 1.00 0.00 H new ATOM 0 HA ARG A 52 -13.343 23.639 -5.237 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -13.004 23.779 -2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -11.926 22.529 -3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -10.735 25.239 -3.289 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -11.211 24.479 -1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -9.679 22.799 -1.971 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -9.739 22.782 -3.722 1.00 0.00 H new ATOM 0 HE ARG A 52 -8.510 25.112 -3.442 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -7.947 22.009 -1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.330 22.469 -1.268 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -6.454 25.693 -2.679 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -5.491 24.535 -1.756 1.00 0.00 H new ATOM 850 N GLN A 53 -13.436 26.132 -4.372 1.00 0.00 N ATOM 851 CA GLN A 53 -13.828 27.519 -4.578 1.00 0.00 C ATOM 852 C GLN A 53 -15.007 27.875 -3.675 1.00 0.00 C ATOM 853 O GLN A 53 -14.977 28.886 -2.971 1.00 0.00 O ATOM 854 CB GLN A 53 -14.144 27.836 -6.041 1.00 0.00 C ATOM 855 CG GLN A 53 -13.363 29.013 -6.594 1.00 0.00 C ATOM 856 CD GLN A 53 -14.118 29.779 -7.652 1.00 0.00 C ATOM 857 OE1 GLN A 53 -14.314 29.318 -8.774 1.00 0.00 O ATOM 858 NE2 GLN A 53 -14.634 30.939 -7.251 1.00 0.00 N ATOM 0 H GLN A 53 -13.985 25.642 -3.666 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.972 28.137 -4.308 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -13.934 26.955 -6.648 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -15.210 28.042 -6.137 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -13.108 29.688 -5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -12.424 28.653 -7.015 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.445 31.283 -6.310 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.219 31.483 -7.885 1.00 0.00 H new ATOM 867 N ALA A 54 -15.878 26.888 -3.474 1.00 0.00 N ATOM 868 CA ALA A 54 -16.957 27.007 -2.505 1.00 0.00 C ATOM 869 C ALA A 54 -17.891 28.152 -2.886 1.00 0.00 C ATOM 870 O ALA A 54 -18.836 27.969 -3.653 1.00 0.00 O ATOM 871 CB ALA A 54 -16.393 27.203 -1.102 1.00 0.00 C ATOM 0 H ALA A 54 -15.855 25.998 -3.971 1.00 0.00 H new ATOM 0 HA ALA A 54 -17.536 26.083 -2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -17.213 27.290 -0.389 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -15.771 26.348 -0.837 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -15.791 28.111 -1.075 1.00 0.00 H new ATOM 877 N ASN A 55 -17.490 29.362 -2.506 1.00 0.00 N ATOM 878 CA ASN A 55 -18.163 30.567 -2.972 1.00 0.00 C ATOM 879 C ASN A 55 -17.346 31.239 -4.072 1.00 0.00 C ATOM 880 O ASN A 55 -17.485 32.454 -4.280 1.00 0.00 O ATOM 881 CB ASN A 55 -18.530 31.491 -1.813 1.00 0.00 C ATOM 882 CG ASN A 55 -19.506 30.866 -0.833 1.00 0.00 C ATOM 883 OD1 ASN A 55 -19.681 29.639 -0.808 1.00 0.00 O ATOM 884 ND2 ASN A 55 -20.121 31.702 0.002 1.00 0.00 N ATOM 885 OXT ASN A 55 -16.720 30.539 -4.882 1.00 0.00 O ATOM 0 H ASN A 55 -16.704 29.532 -1.878 1.00 0.00 H new ATOM 0 HA ASN A 55 -19.116 30.292 -3.423 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -17.622 31.773 -1.281 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -18.963 32.408 -2.212 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -20.769 31.339 0.701 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -19.944 32.705 -0.058 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 1.862 -1.752 1.693 1.00 0.00 ZN HETATM 894 ZN ZN A 57 -3.591 21.289 -6.184 1.00 0.00 ZN