USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 426 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 -157:sc= -0.155 (180deg=-0.923) USER MOD Single : A 1 MET N :NH3+ 140:sc= 0.0465 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -1.84 K(o=-1.8,f=-6.7!) USER MOD Single : A 8 ASN : amide:sc= -2.37! C(o=-2.4!,f=-3.2!) USER MOD Single : A 9 GLN : amide:sc= -0.0215 X(o=-0.022,f=-0.016) USER MOD Single : A 11 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.143) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -120:sc= -2.16 (180deg=-4.62!) USER MOD Single : A 17 ASN : amide:sc= -0.397 X(o=-0.4,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= -0.0531 X(o=-0.053,f=-0.19) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -122:sc= -2.27! (180deg=-5.75!) USER MOD Single : A 41 LYS NZ :NH3+ -149:sc= -0.119 (180deg=-0.707) USER MOD Single : A 45 GLN : amide:sc= -0.0646 X(o=-0.065,f=0) 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= -1.26 K(o=-1.3,f=-4!) USER MOD Single : A 55 ASN : amide:sc= -0.0071 K(o=-0.0071,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.325 0.000 0.000 1.00 1.00 N ATOM 2 CA MET A 1 2.073 0.000 -1.245 1.00 1.00 C ATOM 3 C MET A 1 3.443 -0.657 -1.062 1.00 1.00 C ATOM 4 O MET A 1 4.039 -0.569 0.010 1.00 1.00 O ATOM 5 CB MET A 1 2.258 1.439 -1.730 1.00 1.00 C ATOM 6 CG MET A 1 1.165 1.826 -2.729 1.00 1.00 C ATOM 7 SD MET A 1 1.887 2.666 -4.129 1.00 1.00 S ATOM 8 CE MET A 1 1.668 1.418 -5.386 1.00 1.00 C ATOM 0 H1 MET A 1 0.823 0.905 0.103 1.00 1.00 H new ATOM 0 H2 MET A 1 0.636 -0.779 -0.009 1.00 1.00 H new ATOM 0 H3 MET A 1 1.980 -0.126 0.798 1.00 1.00 H new ATOM 0 HA MET A 1 1.512 -0.573 -1.984 1.00 1.00 H new ATOM 0 HB2 MET A 1 2.235 2.119 -0.879 1.00 1.00 H new ATOM 0 HB3 MET A 1 3.237 1.546 -2.197 1.00 1.00 H new ATOM 0 HG2 MET A 1 0.634 0.935 -3.063 1.00 1.00 H new ATOM 0 HG3 MET A 1 0.431 2.471 -2.246 1.00 1.00 H new ATOM 0 HE1 MET A 1 2.391 1.577 -6.186 1.00 1.00 H new ATOM 0 HE2 MET A 1 1.821 0.431 -4.949 1.00 1.00 H new ATOM 0 HE3 MET A 1 0.658 1.483 -5.791 1.00 1.00 H new ATOM 18 N GLN A 2 3.902 -1.300 -2.125 1.00 1.00 N ATOM 19 CA GLN A 2 5.191 -1.971 -2.095 1.00 1.00 C ATOM 20 C GLN A 2 6.086 -1.453 -3.223 1.00 1.00 C ATOM 21 O GLN A 2 6.043 -1.966 -4.340 1.00 1.00 O ATOM 22 CB GLN A 2 5.021 -3.489 -2.184 1.00 1.00 C ATOM 23 CG GLN A 2 4.007 -3.864 -3.267 1.00 1.00 C ATOM 24 CD GLN A 2 3.967 -5.379 -3.479 1.00 1.00 C ATOM 25 OE1 GLN A 2 4.982 -6.037 -3.639 1.00 1.00 O ATOM 26 NE2 GLN A 2 2.740 -5.894 -3.472 1.00 1.00 N ATOM 0 H GLN A 2 3.405 -1.371 -3.013 1.00 1.00 H new ATOM 0 HA GLN A 2 5.673 -1.747 -1.143 1.00 1.00 H new ATOM 0 HB2 GLN A 2 5.982 -3.954 -2.404 1.00 1.00 H new ATOM 0 HB3 GLN A 2 4.691 -3.879 -1.221 1.00 1.00 H new ATOM 0 HG2 GLN A 2 3.017 -3.507 -2.983 1.00 1.00 H new ATOM 0 HG3 GLN A 2 4.268 -3.369 -4.202 1.00 1.00 H new ATOM 0 HE21 GLN A 2 1.933 -5.286 -3.333 1.00 1.00 H new ATOM 0 HE22 GLN A 2 2.607 -6.896 -3.606 1.00 1.00 H new ATOM 35 N LYS A 3 6.876 -0.442 -2.891 1.00 1.00 N ATOM 36 CA LYS A 3 7.780 0.152 -3.861 1.00 1.00 C ATOM 37 C LYS A 3 7.062 0.284 -5.206 1.00 1.00 C ATOM 38 O LYS A 3 7.297 -0.506 -6.119 1.00 1.00 O ATOM 39 CB LYS A 3 9.084 -0.645 -3.936 1.00 1.00 C ATOM 40 CG LYS A 3 8.806 -2.129 -4.186 1.00 1.00 C ATOM 41 CD LYS A 3 10.104 -2.891 -4.459 1.00 1.00 C ATOM 42 CE LYS A 3 10.921 -3.062 -3.176 1.00 1.00 C ATOM 43 NZ LYS A 3 11.414 -4.452 -3.057 1.00 1.00 N ATOM 0 H LYS A 3 6.909 -0.019 -1.963 1.00 1.00 H new ATOM 0 HA LYS A 3 8.065 1.157 -3.551 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.711 -0.249 -4.735 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.640 -0.527 -3.006 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.303 -2.559 -3.320 1.00 1.00 H new ATOM 0 HG3 LYS A 3 8.130 -2.238 -5.034 1.00 1.00 H new ATOM 0 HD2 LYS A 3 9.874 -3.869 -4.880 1.00 1.00 H new ATOM 0 HD3 LYS A 3 10.695 -2.355 -5.202 1.00 1.00 H new ATOM 0 HE2 LYS A 3 11.763 -2.370 -3.179 1.00 1.00 H new ATOM 0 HE3 LYS A 3 10.307 -2.812 -2.311 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 11.966 -4.551 -2.181 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 10.606 -5.106 -3.032 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 12.017 -4.678 -3.874 1.00 1.00 H new ATOM 56 N GLY A 4 6.201 1.288 -5.285 1.00 1.00 N ATOM 57 CA GLY A 4 5.447 1.534 -6.503 1.00 1.00 C ATOM 58 C GLY A 4 5.015 0.219 -7.154 1.00 1.00 C ATOM 59 O GLY A 4 3.997 -0.359 -6.777 1.00 1.00 O ATOM 0 H GLY A 4 6.009 1.941 -4.525 1.00 1.00 H new ATOM 0 HA2 GLY A 4 4.568 2.137 -6.276 1.00 1.00 H new ATOM 0 HA3 GLY A 4 6.055 2.108 -7.202 1.00 1.00 H new ATOM 63 N ASN A 5 5.809 -0.215 -8.122 1.00 1.00 N ATOM 64 CA ASN A 5 5.521 -1.451 -8.829 1.00 1.00 C ATOM 65 C ASN A 5 5.039 -2.505 -7.831 1.00 1.00 C ATOM 66 O ASN A 5 5.796 -2.933 -6.961 1.00 1.00 O ATOM 67 CB ASN A 5 6.773 -1.993 -9.522 1.00 1.00 C ATOM 68 CG ASN A 5 6.556 -3.431 -9.999 1.00 1.00 C ATOM 69 OD1 ASN A 5 5.443 -3.922 -10.085 1.00 1.00 O ATOM 70 ND2 ASN A 5 7.679 -4.075 -10.302 1.00 1.00 N ATOM 0 H ASN A 5 6.652 0.268 -8.433 1.00 1.00 H new ATOM 0 HA ASN A 5 4.757 -1.241 -9.577 1.00 1.00 H new ATOM 0 HB2 ASN A 5 7.026 -1.359 -10.371 1.00 1.00 H new ATOM 0 HB3 ASN A 5 7.618 -1.958 -8.834 1.00 1.00 H new ATOM 0 HD21 ASN A 5 7.641 -5.040 -10.629 1.00 1.00 H new ATOM 0 HD22 ASN A 5 8.579 -3.604 -10.207 1.00 1.00 H new ATOM 77 N PHE A 6 3.783 -2.893 -7.989 1.00 1.00 N ATOM 78 CA PHE A 6 3.191 -3.889 -7.112 1.00 1.00 C ATOM 79 C PHE A 6 3.792 -5.272 -7.369 1.00 1.00 C ATOM 80 O PHE A 6 4.460 -5.833 -6.501 1.00 1.00 O ATOM 81 CB PHE A 6 1.694 -3.930 -7.428 1.00 1.00 C ATOM 82 CG PHE A 6 0.840 -3.055 -6.509 1.00 1.00 C ATOM 83 CD1 PHE A 6 0.629 -3.427 -5.218 1.00 1.00 C ATOM 84 CD2 PHE A 6 0.292 -1.904 -6.983 1.00 1.00 C ATOM 85 CE1 PHE A 6 -0.163 -2.614 -4.365 1.00 1.00 C ATOM 86 CE2 PHE A 6 -0.501 -1.091 -6.130 1.00 1.00 C ATOM 87 CZ PHE A 6 -0.712 -1.463 -4.839 1.00 1.00 C ATOM 0 H PHE A 6 3.158 -2.536 -8.712 1.00 1.00 H new ATOM 0 HA PHE A 6 3.380 -3.628 -6.071 1.00 1.00 H new ATOM 0 HB2 PHE A 6 1.542 -3.612 -8.460 1.00 1.00 H new ATOM 0 HB3 PHE A 6 1.346 -4.961 -7.357 1.00 1.00 H new ATOM 0 HD1 PHE A 6 1.064 -4.341 -4.842 1.00 1.00 H new ATOM 0 HD2 PHE A 6 0.460 -1.608 -8.008 1.00 1.00 H new ATOM 0 HE1 PHE A 6 -0.330 -2.909 -3.340 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -0.936 -0.177 -6.507 1.00 1.00 H new ATOM 0 HZ PHE A 6 -1.315 -0.845 -4.190 1.00 1.00 H new ATOM 97 N ARG A 7 3.534 -5.782 -8.564 1.00 1.00 N ATOM 98 CA ARG A 7 4.041 -7.089 -8.945 1.00 1.00 C ATOM 99 C ARG A 7 3.449 -7.517 -10.290 1.00 1.00 C ATOM 100 O ARG A 7 4.160 -8.040 -11.147 1.00 1.00 O ATOM 101 CB ARG A 7 3.702 -8.142 -7.888 1.00 1.00 C ATOM 102 CG ARG A 7 2.218 -8.090 -7.519 1.00 1.00 C ATOM 103 CD ARG A 7 1.995 -8.553 -6.078 1.00 1.00 C ATOM 104 NE ARG A 7 0.729 -7.991 -5.556 1.00 1.00 N ATOM 105 CZ ARG A 7 -0.475 -8.585 -5.692 1.00 1.00 C ATOM 106 NH1 ARG A 7 -0.588 -9.766 -6.336 1.00 1.00 N ATOM 107 NH2 ARG A 7 -1.541 -7.993 -5.187 1.00 1.00 N ATOM 0 H ARG A 7 2.980 -5.314 -9.281 1.00 1.00 H new ATOM 0 HA ARG A 7 5.125 -7.012 -9.029 1.00 1.00 H new ATOM 0 HB2 ARG A 7 3.952 -9.134 -8.264 1.00 1.00 H new ATOM 0 HB3 ARG A 7 4.308 -7.977 -6.997 1.00 1.00 H new ATOM 0 HG2 ARG A 7 1.845 -7.073 -7.640 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.648 -8.722 -8.200 1.00 1.00 H new ATOM 0 HD2 ARG A 7 1.963 -9.642 -6.038 1.00 1.00 H new ATOM 0 HD3 ARG A 7 2.829 -8.235 -5.452 1.00 1.00 H new ATOM 0 HE ARG A 7 0.769 -7.099 -5.063 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.241 -10.216 -6.724 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -1.502 -10.208 -6.434 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -1.447 -7.100 -4.703 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -2.459 -8.428 -5.281 1.00 1.00 H new ATOM 120 N ASN A 8 2.154 -7.279 -10.432 1.00 1.00 N ATOM 121 CA ASN A 8 1.458 -7.633 -11.658 1.00 1.00 C ATOM 122 C ASN A 8 2.138 -6.944 -12.842 1.00 1.00 C ATOM 123 O ASN A 8 2.500 -7.597 -13.820 1.00 1.00 O ATOM 124 CB ASN A 8 0.000 -7.171 -11.616 1.00 1.00 C ATOM 125 CG ASN A 8 -0.113 -5.765 -11.024 1.00 1.00 C ATOM 126 OD1 ASN A 8 -0.085 -4.765 -11.723 1.00 1.00 O ATOM 127 ND2 ASN A 8 -0.243 -5.744 -9.701 1.00 1.00 N ATOM 0 H ASN A 8 1.568 -6.845 -9.719 1.00 1.00 H new ATOM 0 HA ASN A 8 1.490 -8.717 -11.763 1.00 1.00 H new ATOM 0 HB2 ASN A 8 -0.417 -7.180 -12.623 1.00 1.00 H new ATOM 0 HB3 ASN A 8 -0.589 -7.869 -11.021 1.00 1.00 H new ATOM 0 HD21 ASN A 8 -0.327 -4.853 -9.211 1.00 1.00 H new ATOM 0 HD22 ASN A 8 -0.259 -6.618 -9.176 1.00 1.00 H new ATOM 134 N GLN A 9 2.292 -5.634 -12.716 1.00 1.00 N ATOM 135 CA GLN A 9 2.922 -4.850 -13.764 1.00 1.00 C ATOM 136 C GLN A 9 2.063 -4.867 -15.030 1.00 1.00 C ATOM 137 O GLN A 9 2.313 -5.651 -15.944 1.00 1.00 O ATOM 138 CB GLN A 9 4.336 -5.359 -14.054 1.00 1.00 C ATOM 139 CG GLN A 9 5.357 -4.703 -13.123 1.00 1.00 C ATOM 140 CD GLN A 9 5.748 -3.313 -13.630 1.00 1.00 C ATOM 141 OE1 GLN A 9 6.357 -3.153 -14.674 1.00 1.00 O ATOM 142 NE2 GLN A 9 5.364 -2.319 -12.833 1.00 1.00 N ATOM 0 H GLN A 9 1.991 -5.096 -11.903 1.00 1.00 H new ATOM 0 HA GLN A 9 3.005 -3.819 -13.419 1.00 1.00 H new ATOM 0 HB2 GLN A 9 4.369 -6.441 -13.931 1.00 1.00 H new ATOM 0 HB3 GLN A 9 4.596 -5.148 -15.091 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.941 -4.624 -12.119 1.00 1.00 H new ATOM 0 HG3 GLN A 9 6.245 -5.331 -13.051 1.00 1.00 H new ATOM 0 HE21 GLN A 9 4.857 -2.523 -11.972 1.00 1.00 H new ATOM 0 HE22 GLN A 9 5.577 -1.353 -13.083 1.00 1.00 H new ATOM 151 N ARG A 10 1.067 -3.993 -15.042 1.00 1.00 N ATOM 152 CA ARG A 10 0.169 -3.898 -16.181 1.00 1.00 C ATOM 153 C ARG A 10 -0.806 -2.734 -15.992 1.00 1.00 C ATOM 154 O ARG A 10 -0.972 -2.233 -14.881 1.00 1.00 O ATOM 155 CB ARG A 10 -0.623 -5.194 -16.367 1.00 1.00 C ATOM 156 CG ARG A 10 -1.541 -5.452 -15.171 1.00 1.00 C ATOM 157 CD ARG A 10 -2.265 -6.792 -15.314 1.00 1.00 C ATOM 158 NE ARG A 10 -2.441 -7.417 -13.985 1.00 1.00 N ATOM 159 CZ ARG A 10 -2.566 -8.746 -13.784 1.00 1.00 C ATOM 160 NH1 ARG A 10 -2.534 -9.603 -14.826 1.00 1.00 N ATOM 161 NH2 ARG A 10 -2.719 -9.196 -12.552 1.00 1.00 N ATOM 0 H ARG A 10 0.862 -3.345 -14.282 1.00 1.00 H new ATOM 0 HA ARG A 10 0.776 -3.727 -17.070 1.00 1.00 H new ATOM 0 HB2 ARG A 10 -1.217 -5.134 -17.279 1.00 1.00 H new ATOM 0 HB3 ARG A 10 0.065 -6.031 -16.489 1.00 1.00 H new ATOM 0 HG2 ARG A 10 -0.956 -5.447 -14.251 1.00 1.00 H new ATOM 0 HG3 ARG A 10 -2.271 -4.647 -15.088 1.00 1.00 H new ATOM 0 HD2 ARG A 10 -3.236 -6.641 -15.785 1.00 1.00 H new ATOM 0 HD3 ARG A 10 -1.694 -7.455 -15.964 1.00 1.00 H new ATOM 0 HE ARG A 10 -2.470 -6.805 -13.169 1.00 1.00 H new ATOM 0 HH11 ARG A 10 -2.415 -9.248 -15.775 1.00 1.00 H new ATOM 0 HH12 ARG A 10 -2.629 -10.606 -14.665 1.00 1.00 H new ATOM 0 HH21 ARG A 10 -2.741 -8.542 -11.769 1.00 1.00 H new ATOM 0 HH22 ARG A 10 -2.815 -10.197 -12.383 1.00 1.00 H new ATOM 174 N LYS A 11 -1.426 -2.339 -17.094 1.00 1.00 N ATOM 175 CA LYS A 11 -2.380 -1.243 -17.063 1.00 1.00 C ATOM 176 C LYS A 11 -3.790 -1.806 -16.868 1.00 1.00 C ATOM 177 O LYS A 11 -4.540 -1.330 -16.018 1.00 1.00 O ATOM 178 CB LYS A 11 -2.234 -0.370 -18.311 1.00 1.00 C ATOM 179 CG LYS A 11 -1.168 0.708 -18.104 1.00 1.00 C ATOM 180 CD LYS A 11 -1.055 1.610 -19.334 1.00 1.00 C ATOM 181 CE LYS A 11 0.366 1.589 -19.902 1.00 1.00 C ATOM 182 NZ LYS A 11 0.702 0.238 -20.405 1.00 1.00 N ATOM 0 H LYS A 11 -1.287 -2.758 -18.014 1.00 1.00 H new ATOM 0 HA LYS A 11 -2.178 -0.586 -16.217 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -1.966 -0.992 -19.165 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -3.190 0.099 -18.545 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -1.418 1.309 -17.230 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -0.205 0.239 -17.903 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -1.760 1.280 -20.097 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -1.329 2.631 -19.067 1.00 1.00 H new ATOM 0 HE2 LYS A 11 0.452 2.316 -20.709 1.00 1.00 H new ATOM 0 HE3 LYS A 11 1.077 1.884 -19.130 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 1.485 0.306 -21.086 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 0.987 -0.368 -19.609 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -0.130 -0.175 -20.874 1.00 1.00 H new ATOM 195 N THR A 12 -4.107 -2.812 -17.671 1.00 1.00 N ATOM 196 CA THR A 12 -5.413 -3.444 -17.597 1.00 1.00 C ATOM 197 C THR A 12 -5.809 -3.681 -16.138 1.00 1.00 C ATOM 198 O THR A 12 -6.860 -3.220 -15.694 1.00 1.00 O ATOM 199 CB THR A 12 -5.365 -4.727 -18.429 1.00 1.00 C ATOM 200 OG1 THR A 12 -5.466 -4.272 -19.776 1.00 1.00 O ATOM 201 CG2 THR A 12 -6.608 -5.598 -18.236 1.00 1.00 C ATOM 0 H THR A 12 -3.482 -3.204 -18.375 1.00 1.00 H new ATOM 0 HA THR A 12 -6.188 -2.799 -18.011 1.00 1.00 H new ATOM 0 HB THR A 12 -4.476 -5.299 -18.162 1.00 1.00 H new ATOM 0 HG1 THR A 12 -5.441 -5.040 -20.384 1.00 1.00 H new ATOM 0 HG21 THR A 12 -6.522 -6.495 -18.849 1.00 1.00 H new ATOM 0 HG22 THR A 12 -6.694 -5.882 -17.187 1.00 1.00 H new ATOM 0 HG23 THR A 12 -7.494 -5.038 -18.534 1.00 1.00 H new ATOM 209 N VAL A 13 -4.948 -4.399 -15.434 1.00 1.00 N ATOM 210 CA VAL A 13 -5.195 -4.703 -14.034 1.00 1.00 C ATOM 211 C VAL A 13 -6.617 -5.244 -13.878 1.00 1.00 C ATOM 212 O VAL A 13 -7.329 -5.423 -14.865 1.00 1.00 O ATOM 213 CB VAL A 13 -4.928 -3.465 -13.175 1.00 1.00 C ATOM 214 CG1 VAL A 13 -3.551 -2.872 -13.481 1.00 1.00 C ATOM 215 CG2 VAL A 13 -6.030 -2.420 -13.363 1.00 1.00 C ATOM 0 H VAL A 13 -4.078 -4.780 -15.806 1.00 1.00 H new ATOM 0 HA VAL A 13 -4.512 -5.478 -13.685 1.00 1.00 H new ATOM 0 HB VAL A 13 -4.934 -3.774 -12.130 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -3.386 -1.993 -12.857 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -2.781 -3.614 -13.273 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -3.504 -2.585 -14.531 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -5.816 -1.550 -12.742 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -6.070 -2.117 -14.409 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -6.990 -2.847 -13.072 1.00 1.00 H new ATOM 225 N LYS A 14 -6.988 -5.490 -12.630 1.00 1.00 N ATOM 226 CA LYS A 14 -8.313 -6.007 -12.331 1.00 1.00 C ATOM 227 C LYS A 14 -8.868 -5.295 -11.096 1.00 1.00 C ATOM 228 O LYS A 14 -8.140 -5.055 -10.134 1.00 1.00 O ATOM 229 CB LYS A 14 -8.276 -7.531 -12.197 1.00 1.00 C ATOM 230 CG LYS A 14 -7.024 -7.984 -11.442 1.00 1.00 C ATOM 231 CD LYS A 14 -6.865 -9.504 -11.507 1.00 1.00 C ATOM 232 CE LYS A 14 -5.906 -10.002 -10.424 1.00 1.00 C ATOM 233 NZ LYS A 14 -4.621 -10.424 -11.024 1.00 1.00 N ATOM 0 H LYS A 14 -6.394 -5.341 -11.814 1.00 1.00 H new ATOM 0 HA LYS A 14 -8.997 -5.798 -13.154 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -9.167 -7.875 -11.671 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -8.293 -7.987 -13.187 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -6.144 -7.504 -11.869 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -7.087 -7.665 -10.401 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -7.838 -9.981 -11.384 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -6.491 -9.792 -12.489 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -5.731 -9.212 -9.694 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -6.356 -10.838 -9.888 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -4.453 -11.429 -10.814 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -4.657 -10.287 -12.054 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -3.848 -9.854 -10.626 1.00 1.00 H new ATOM 246 N CYS A 15 -10.152 -4.975 -11.164 1.00 1.00 N ATOM 247 CA CYS A 15 -10.813 -4.295 -10.063 1.00 1.00 C ATOM 248 C CYS A 15 -11.340 -5.352 -9.091 1.00 1.00 C ATOM 249 O CYS A 15 -12.214 -6.143 -9.443 1.00 1.00 O ATOM 250 CB CYS A 15 -11.925 -3.368 -10.557 1.00 1.00 C ATOM 251 SG CYS A 15 -12.671 -2.477 -9.144 1.00 1.00 S ATOM 0 H CYS A 15 -10.752 -5.174 -11.964 1.00 1.00 H new ATOM 0 HA CYS A 15 -10.098 -3.654 -9.547 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -11.522 -2.654 -11.276 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -12.689 -3.947 -11.076 1.00 1.00 H new ATOM 256 N PHE A 16 -10.786 -5.332 -7.888 1.00 1.00 N ATOM 257 CA PHE A 16 -11.190 -6.280 -6.863 1.00 1.00 C ATOM 258 C PHE A 16 -12.421 -5.778 -6.105 1.00 1.00 C ATOM 259 O PHE A 16 -12.772 -6.316 -5.057 1.00 1.00 O ATOM 260 CB PHE A 16 -10.020 -6.406 -5.884 1.00 1.00 C ATOM 261 CG PHE A 16 -10.109 -7.623 -4.962 1.00 1.00 C ATOM 262 CD1 PHE A 16 -9.761 -8.854 -5.425 1.00 1.00 C ATOM 263 CD2 PHE A 16 -10.535 -7.475 -3.679 1.00 1.00 C ATOM 264 CE1 PHE A 16 -9.843 -9.984 -4.569 1.00 1.00 C ATOM 265 CE2 PHE A 16 -10.617 -8.605 -2.823 1.00 1.00 C ATOM 266 CZ PHE A 16 -10.270 -9.836 -3.286 1.00 1.00 C ATOM 0 H PHE A 16 -10.061 -4.675 -7.600 1.00 1.00 H new ATOM 0 HA PHE A 16 -11.443 -7.236 -7.321 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -9.090 -6.459 -6.450 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -9.971 -5.504 -5.274 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -9.422 -8.972 -6.444 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -10.811 -6.498 -3.311 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -9.566 -10.961 -4.937 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -10.955 -8.487 -1.804 1.00 1.00 H new ATOM 0 HZ PHE A 16 -10.333 -10.696 -2.635 1.00 1.00 H new ATOM 276 N ASN A 17 -13.043 -4.751 -6.667 1.00 1.00 N ATOM 277 CA ASN A 17 -14.227 -4.170 -6.058 1.00 1.00 C ATOM 278 C ASN A 17 -15.466 -4.604 -6.844 1.00 1.00 C ATOM 279 O ASN A 17 -16.437 -5.087 -6.263 1.00 1.00 O ATOM 280 CB ASN A 17 -14.165 -2.641 -6.081 1.00 1.00 C ATOM 281 CG ASN A 17 -15.226 -2.035 -5.160 1.00 1.00 C ATOM 282 OD1 ASN A 17 -14.982 -1.732 -4.004 1.00 1.00 O ATOM 283 ND2 ASN A 17 -16.415 -1.877 -5.736 1.00 1.00 N ATOM 0 H ASN A 17 -12.749 -4.307 -7.537 1.00 1.00 H new ATOM 0 HA ASN A 17 -14.277 -4.514 -5.025 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -13.175 -2.309 -5.769 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -14.315 -2.283 -7.099 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -17.190 -1.481 -5.205 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -16.551 -2.152 -6.709 1.00 1.00 H new ATOM 290 N CYS A 18 -15.391 -4.418 -8.154 1.00 1.00 N ATOM 291 CA CYS A 18 -16.494 -4.785 -9.026 1.00 1.00 C ATOM 292 C CYS A 18 -16.158 -6.122 -9.689 1.00 1.00 C ATOM 293 O CYS A 18 -17.051 -6.915 -9.983 1.00 1.00 O ATOM 294 CB CYS A 18 -16.786 -3.694 -10.058 1.00 1.00 C ATOM 295 SG CYS A 18 -15.240 -3.208 -10.909 1.00 1.00 S ATOM 0 H CYS A 18 -14.584 -4.018 -8.632 1.00 1.00 H new ATOM 0 HA CYS A 18 -17.406 -4.891 -8.438 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -17.513 -4.055 -10.785 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -17.229 -2.827 -9.568 1.00 1.00 H new ATOM 300 N GLY A 19 -14.867 -6.332 -9.905 1.00 1.00 N ATOM 301 CA GLY A 19 -14.402 -7.559 -10.528 1.00 1.00 C ATOM 302 C GLY A 19 -14.140 -7.352 -12.021 1.00 1.00 C ATOM 303 O GLY A 19 -13.749 -8.284 -12.721 1.00 1.00 O ATOM 0 H GLY A 19 -14.129 -5.672 -9.659 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -13.488 -7.896 -10.038 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -15.145 -8.345 -10.391 1.00 1.00 H new ATOM 307 N LYS A 20 -14.366 -6.123 -12.463 1.00 1.00 N ATOM 308 CA LYS A 20 -14.159 -5.782 -13.860 1.00 1.00 C ATOM 309 C LYS A 20 -12.676 -5.490 -14.095 1.00 1.00 C ATOM 310 O LYS A 20 -12.004 -4.933 -13.228 1.00 1.00 O ATOM 311 CB LYS A 20 -15.084 -4.635 -14.274 1.00 1.00 C ATOM 312 CG LYS A 20 -16.006 -5.060 -15.418 1.00 1.00 C ATOM 313 CD LYS A 20 -16.950 -3.923 -15.814 1.00 1.00 C ATOM 314 CE LYS A 20 -16.189 -2.803 -16.527 1.00 1.00 C ATOM 315 NZ LYS A 20 -16.894 -2.405 -17.766 1.00 1.00 N ATOM 0 H LYS A 20 -14.690 -5.352 -11.879 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.424 -6.623 -14.501 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -15.682 -4.318 -13.419 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -14.488 -3.776 -14.582 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -15.408 -5.358 -16.280 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -16.587 -5.931 -15.117 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -17.735 -4.307 -16.466 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -17.440 -3.526 -14.925 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -16.091 -1.943 -15.865 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -15.179 -3.137 -16.767 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -16.364 -1.644 -18.238 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -16.965 -3.224 -18.403 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -17.849 -2.067 -17.529 1.00 1.00 H new ATOM 328 N GLU A 21 -12.208 -5.880 -15.272 1.00 1.00 N ATOM 329 CA GLU A 21 -10.816 -5.668 -15.632 1.00 1.00 C ATOM 330 C GLU A 21 -10.640 -4.294 -16.283 1.00 1.00 C ATOM 331 O GLU A 21 -11.564 -3.778 -16.910 1.00 1.00 O ATOM 332 CB GLU A 21 -10.312 -6.780 -16.553 1.00 1.00 C ATOM 333 CG GLU A 21 -11.003 -6.718 -17.917 1.00 1.00 C ATOM 334 CD GLU A 21 -9.978 -6.735 -19.052 1.00 1.00 C ATOM 335 OE1 GLU A 21 -9.118 -7.626 -19.098 1.00 1.00 O ATOM 336 OE2 GLU A 21 -10.098 -5.778 -19.909 1.00 1.00 O ATOM 0 H GLU A 21 -12.768 -6.342 -15.989 1.00 1.00 H new ATOM 0 HA GLU A 21 -10.217 -5.697 -14.722 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -9.234 -6.688 -16.683 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -10.496 -7.750 -16.092 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -11.682 -7.564 -18.023 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -11.608 -5.813 -17.982 1.00 1.00 H new ATOM 344 N GLY A 22 -9.448 -3.742 -16.112 1.00 1.00 N ATOM 345 CA GLY A 22 -9.139 -2.439 -16.675 1.00 1.00 C ATOM 346 C GLY A 22 -8.756 -1.444 -15.577 1.00 1.00 C ATOM 347 O GLY A 22 -7.996 -0.508 -15.821 1.00 1.00 O ATOM 0 H GLY A 22 -8.684 -4.174 -15.591 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -8.320 -2.532 -17.388 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -10.001 -2.063 -17.227 1.00 1.00 H new ATOM 351 N HIS A 23 -9.301 -1.681 -14.393 1.00 1.00 N ATOM 352 CA HIS A 23 -9.026 -0.817 -13.257 1.00 1.00 C ATOM 353 C HIS A 23 -8.847 -1.667 -11.997 1.00 1.00 C ATOM 354 O HIS A 23 -9.101 -2.870 -12.015 1.00 1.00 O ATOM 355 CB HIS A 23 -10.116 0.246 -13.106 1.00 1.00 C ATOM 356 CG HIS A 23 -11.443 -0.299 -12.633 1.00 1.00 C ATOM 357 ND1 HIS A 23 -12.296 -1.013 -13.456 1.00 1.00 N ATOM 358 CD2 HIS A 23 -12.053 -0.227 -11.416 1.00 1.00 C ATOM 359 CE1 HIS A 23 -13.368 -1.350 -12.755 1.00 1.00 C ATOM 360 NE2 HIS A 23 -13.216 -0.861 -11.491 1.00 1.00 N ATOM 0 H HIS A 23 -9.931 -2.458 -14.195 1.00 1.00 H new ATOM 0 HA HIS A 23 -8.094 -0.277 -13.424 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -9.774 1.005 -12.402 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -10.260 0.743 -14.065 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -12.128 -1.241 -14.436 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -11.657 0.263 -10.539 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -14.214 -1.913 -13.120 1.00 1.00 H new ATOM 368 N ILE A 24 -8.413 -1.007 -10.934 1.00 1.00 N ATOM 369 CA ILE A 24 -8.198 -1.686 -9.668 1.00 1.00 C ATOM 370 C ILE A 24 -9.280 -1.259 -8.674 1.00 1.00 C ATOM 371 O ILE A 24 -9.986 -0.278 -8.903 1.00 1.00 O ATOM 372 CB ILE A 24 -6.772 -1.446 -9.166 1.00 1.00 C ATOM 373 CG1 ILE A 24 -6.400 0.035 -9.262 1.00 1.00 C ATOM 374 CG2 ILE A 24 -5.773 -2.338 -9.906 1.00 1.00 C ATOM 375 CD1 ILE A 24 -5.024 0.295 -8.646 1.00 1.00 C ATOM 0 H ILE A 24 -8.204 -0.009 -10.923 1.00 1.00 H new ATOM 0 HA ILE A 24 -8.289 -2.765 -9.795 1.00 1.00 H new ATOM 0 HB ILE A 24 -6.729 -1.721 -8.112 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -6.400 0.347 -10.306 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -7.151 0.636 -8.750 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -4.768 -2.148 -9.530 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -6.029 -3.385 -9.743 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -5.809 -2.118 -10.973 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -4.783 1.355 -8.727 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -5.035 0.005 -7.595 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -4.272 -0.289 -9.176 1.00 1.00 H new ATOM 387 N ALA A 25 -9.376 -2.016 -7.591 1.00 1.00 N ATOM 388 CA ALA A 25 -10.360 -1.728 -6.562 1.00 1.00 C ATOM 389 C ALA A 25 -10.108 -0.328 -5.999 1.00 1.00 C ATOM 390 O ALA A 25 -11.051 0.421 -5.744 1.00 1.00 O ATOM 391 CB ALA A 25 -10.300 -2.810 -5.481 1.00 1.00 C ATOM 0 H ALA A 25 -8.788 -2.828 -7.404 1.00 1.00 H new ATOM 0 HA ALA A 25 -11.367 -1.739 -6.980 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -11.038 -2.594 -4.709 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -10.514 -3.782 -5.926 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -9.305 -2.826 -5.037 1.00 1.00 H new ATOM 397 N LYS A 26 -8.833 -0.015 -5.824 1.00 1.00 N ATOM 398 CA LYS A 26 -8.446 1.282 -5.297 1.00 1.00 C ATOM 399 C LYS A 26 -8.837 2.372 -6.297 1.00 1.00 C ATOM 400 O LYS A 26 -8.931 3.544 -5.938 1.00 1.00 O ATOM 401 CB LYS A 26 -6.961 1.290 -4.928 1.00 1.00 C ATOM 402 CG LYS A 26 -6.572 2.602 -4.244 1.00 1.00 C ATOM 403 CD LYS A 26 -5.123 2.557 -3.756 1.00 1.00 C ATOM 404 CE LYS A 26 -4.210 3.373 -4.673 1.00 1.00 C ATOM 405 NZ LYS A 26 -3.235 4.150 -3.875 1.00 1.00 N ATOM 0 H LYS A 26 -8.054 -0.638 -6.038 1.00 1.00 H new ATOM 0 HA LYS A 26 -8.982 1.491 -4.371 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -6.743 0.452 -4.266 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -6.359 1.152 -5.826 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -6.699 3.431 -4.940 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -7.238 2.788 -3.401 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -5.066 2.947 -2.740 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -4.779 1.523 -3.721 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -3.682 2.708 -5.356 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -4.808 4.048 -5.285 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -2.623 4.698 -4.513 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -3.744 4.799 -3.241 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -2.652 3.500 -3.310 1.00 1.00 H new ATOM 418 N ASN A 27 -9.054 1.945 -7.533 1.00 1.00 N ATOM 419 CA ASN A 27 -9.432 2.870 -8.588 1.00 1.00 C ATOM 420 C ASN A 27 -10.869 2.577 -9.026 1.00 1.00 C ATOM 421 O ASN A 27 -11.245 2.860 -10.162 1.00 1.00 O ATOM 422 CB ASN A 27 -8.524 2.713 -9.809 1.00 1.00 C ATOM 423 CG ASN A 27 -8.498 3.997 -10.641 1.00 1.00 C ATOM 424 OD1 ASN A 27 -9.196 4.141 -11.631 1.00 1.00 O ATOM 425 ND2 ASN A 27 -7.654 4.919 -10.186 1.00 1.00 N ATOM 0 H ASN A 27 -8.975 0.971 -7.827 1.00 1.00 H new ATOM 0 HA ASN A 27 -9.339 3.884 -8.198 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -7.513 2.464 -9.486 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -8.875 1.884 -10.424 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -7.562 5.811 -10.672 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -7.099 4.734 -9.351 1.00 1.00 H new ATOM 432 N CYS A 28 -11.632 2.013 -8.101 1.00 1.00 N ATOM 433 CA CYS A 28 -13.019 1.679 -8.377 1.00 1.00 C ATOM 434 C CYS A 28 -13.873 2.924 -8.126 1.00 1.00 C ATOM 435 O CYS A 28 -13.972 3.394 -6.994 1.00 1.00 O ATOM 436 CB CYS A 28 -13.490 0.486 -7.544 1.00 1.00 C ATOM 437 SG CYS A 28 -15.167 -0.024 -8.072 1.00 1.00 S ATOM 0 H CYS A 28 -11.316 1.779 -7.160 1.00 1.00 H new ATOM 0 HA CYS A 28 -13.122 1.374 -9.418 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -12.795 -0.346 -7.659 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -13.498 0.751 -6.487 1.00 1.00 H new ATOM 442 N ARG A 29 -14.466 3.422 -9.200 1.00 1.00 N ATOM 443 CA ARG A 29 -15.308 4.603 -9.111 1.00 1.00 C ATOM 444 C ARG A 29 -16.675 4.237 -8.528 1.00 1.00 C ATOM 445 O ARG A 29 -17.540 5.099 -8.378 1.00 1.00 O ATOM 446 CB ARG A 29 -15.503 5.246 -10.485 1.00 1.00 C ATOM 447 CG ARG A 29 -16.087 6.654 -10.353 1.00 1.00 C ATOM 448 CD ARG A 29 -15.947 7.431 -11.664 1.00 1.00 C ATOM 449 NE ARG A 29 -16.090 8.882 -11.411 1.00 1.00 N ATOM 450 CZ ARG A 29 -15.562 9.844 -12.197 1.00 1.00 C ATOM 451 NH1 ARG A 29 -14.849 9.515 -13.296 1.00 1.00 N ATOM 452 NH2 ARG A 29 -15.752 11.109 -11.876 1.00 1.00 N ATOM 0 H ARG A 29 -14.380 3.029 -10.137 1.00 1.00 H new ATOM 0 HA ARG A 29 -14.809 5.317 -8.456 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -14.548 5.292 -11.008 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -16.167 4.628 -11.089 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -17.139 6.591 -10.074 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -15.577 7.190 -9.552 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -14.976 7.226 -12.116 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -16.705 7.101 -12.374 1.00 1.00 H new ATOM 0 HE ARG A 29 -16.621 9.174 -10.591 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -14.707 8.534 -13.537 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -14.453 10.247 -13.885 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -16.291 11.349 -11.044 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -15.360 11.848 -12.460 1.00 1.00 H new ATOM 465 N ALA A 30 -16.826 2.959 -8.216 1.00 1.00 N ATOM 466 CA ALA A 30 -18.073 2.469 -7.653 1.00 1.00 C ATOM 467 C ALA A 30 -18.200 2.952 -6.207 1.00 1.00 C ATOM 468 O ALA A 30 -17.196 3.205 -5.543 1.00 1.00 O ATOM 469 CB ALA A 30 -18.119 0.943 -7.764 1.00 1.00 C ATOM 0 H ALA A 30 -16.106 2.248 -8.342 1.00 1.00 H new ATOM 0 HA ALA A 30 -18.925 2.862 -8.208 1.00 1.00 H new ATOM 0 HB1 ALA A 30 -19.054 0.576 -7.342 1.00 1.00 H new ATOM 0 HB2 ALA A 30 -18.055 0.652 -8.813 1.00 1.00 H new ATOM 0 HB3 ALA A 30 -17.280 0.513 -7.217 1.00 1.00 H new ATOM 475 N PRO A 31 -19.475 3.069 -5.750 1.00 1.00 N ATOM 476 CA PRO A 31 -19.746 3.518 -4.394 1.00 1.00 C ATOM 477 C PRO A 31 -19.448 2.411 -3.381 1.00 1.00 C ATOM 478 O PRO A 31 -19.035 1.315 -3.756 1.00 1.00 O ATOM 479 CB PRO A 31 -21.208 3.937 -4.403 1.00 1.00 C ATOM 480 CG PRO A 31 -21.823 3.276 -5.626 1.00 1.00 C ATOM 481 CD PRO A 31 -20.689 2.779 -6.508 1.00 1.00 C ATOM 0 HA PRO A 31 -19.109 4.349 -4.091 1.00 1.00 H new ATOM 0 HB2 PRO A 31 -21.712 3.617 -3.491 1.00 1.00 H new ATOM 0 HB3 PRO A 31 -21.303 5.022 -4.456 1.00 1.00 H new ATOM 0 HG2 PRO A 31 -22.467 2.448 -5.329 1.00 1.00 H new ATOM 0 HG3 PRO A 31 -22.447 3.985 -6.170 1.00 1.00 H new ATOM 0 HD2 PRO A 31 -20.784 1.712 -6.711 1.00 1.00 H new ATOM 0 HD3 PRO A 31 -20.685 3.288 -7.472 1.00 1.00 H new ATOM 489 N ARG A 32 -19.667 2.737 -2.115 1.00 1.00 N ATOM 490 CA ARG A 32 -19.427 1.785 -1.045 1.00 1.00 C ATOM 491 C ARG A 32 -20.241 2.162 0.194 1.00 1.00 C ATOM 492 O ARG A 32 -21.030 1.360 0.692 1.00 1.00 O ATOM 493 CB ARG A 32 -17.943 1.734 -0.676 1.00 1.00 C ATOM 494 CG ARG A 32 -17.406 0.303 -0.760 1.00 1.00 C ATOM 495 CD ARG A 32 -15.902 0.265 -0.480 1.00 1.00 C ATOM 496 NE ARG A 32 -15.563 -0.946 0.301 1.00 1.00 N ATOM 497 CZ ARG A 32 -15.585 -1.008 1.649 1.00 1.00 C ATOM 498 NH1 ARG A 32 -15.931 0.074 2.379 1.00 1.00 N ATOM 499 NH2 ARG A 32 -15.264 -2.142 2.243 1.00 1.00 N ATOM 0 H ARG A 32 -20.008 3.648 -1.807 1.00 1.00 H new ATOM 0 HA ARG A 32 -19.735 0.802 -1.401 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -17.375 2.379 -1.347 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -17.802 2.121 0.333 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -17.929 -0.328 -0.042 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -17.606 -0.107 -1.750 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -15.349 0.269 -1.419 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -15.603 1.158 0.070 1.00 1.00 H new ATOM 0 HE ARG A 32 -15.296 -1.786 -0.212 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -16.178 0.946 1.912 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -15.945 0.019 3.397 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -15.004 -2.955 1.684 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -15.276 -2.206 3.261 1.00 1.00 H new ATOM 512 N LYS A 33 -20.021 3.384 0.658 1.00 1.00 N ATOM 513 CA LYS A 33 -20.724 3.878 1.829 1.00 1.00 C ATOM 514 C LYS A 33 -22.220 3.965 1.522 1.00 1.00 C ATOM 515 O LYS A 33 -22.634 3.784 0.378 1.00 1.00 O ATOM 516 CB LYS A 33 -20.116 5.200 2.302 1.00 1.00 C ATOM 517 CG LYS A 33 -18.695 4.992 2.831 1.00 1.00 C ATOM 518 CD LYS A 33 -18.042 6.328 3.189 1.00 1.00 C ATOM 519 CE LYS A 33 -18.489 6.804 4.573 1.00 1.00 C ATOM 520 NZ LYS A 33 -18.410 8.279 4.665 1.00 1.00 N ATOM 0 H LYS A 33 -19.365 4.046 0.243 1.00 1.00 H new ATOM 0 HA LYS A 33 -20.609 3.185 2.662 1.00 1.00 H new ATOM 0 HB2 LYS A 33 -20.100 5.913 1.477 1.00 1.00 H new ATOM 0 HB3 LYS A 33 -20.740 5.632 3.085 1.00 1.00 H new ATOM 0 HG2 LYS A 33 -18.721 4.349 3.711 1.00 1.00 H new ATOM 0 HG3 LYS A 33 -18.095 4.480 2.079 1.00 1.00 H new ATOM 0 HD2 LYS A 33 -16.957 6.223 3.169 1.00 1.00 H new ATOM 0 HD3 LYS A 33 -18.304 7.077 2.441 1.00 1.00 H new ATOM 0 HE2 LYS A 33 -19.511 6.476 4.764 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -17.860 6.352 5.340 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 -18.717 8.585 5.610 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 -17.429 8.585 4.504 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 -19.028 8.705 3.946 1.00 1.00 H new ATOM 533 N LYS A 34 -22.991 4.241 2.564 1.00 1.00 N ATOM 534 CA LYS A 34 -24.432 4.354 2.420 1.00 1.00 C ATOM 535 C LYS A 34 -24.975 3.088 1.753 1.00 1.00 C ATOM 536 O LYS A 34 -25.088 3.026 0.530 1.00 1.00 O ATOM 537 CB LYS A 34 -24.797 5.643 1.680 1.00 1.00 C ATOM 538 CG LYS A 34 -24.431 6.874 2.511 1.00 1.00 C ATOM 539 CD LYS A 34 -23.034 7.383 2.151 1.00 1.00 C ATOM 540 CE LYS A 34 -23.106 8.758 1.485 1.00 1.00 C ATOM 541 NZ LYS A 34 -23.015 8.627 0.013 1.00 1.00 N ATOM 0 H LYS A 34 -22.644 4.390 3.512 1.00 1.00 H new ATOM 0 HA LYS A 34 -24.907 4.429 3.398 1.00 1.00 H new ATOM 0 HB2 LYS A 34 -24.276 5.677 0.723 1.00 1.00 H new ATOM 0 HB3 LYS A 34 -25.865 5.651 1.462 1.00 1.00 H new ATOM 0 HG2 LYS A 34 -25.164 7.663 2.342 1.00 1.00 H new ATOM 0 HG3 LYS A 34 -24.469 6.626 3.572 1.00 1.00 H new ATOM 0 HD2 LYS A 34 -22.422 7.443 3.051 1.00 1.00 H new ATOM 0 HD3 LYS A 34 -22.547 6.675 1.480 1.00 1.00 H new ATOM 0 HE2 LYS A 34 -24.040 9.251 1.755 1.00 1.00 H new ATOM 0 HE3 LYS A 34 -22.296 9.389 1.851 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 -23.065 9.570 -0.423 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 -22.113 8.176 -0.240 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 -23.803 8.043 -0.333 1.00 1.00 H new ATOM 554 N GLY A 35 -25.295 2.110 2.587 1.00 1.00 N ATOM 555 CA GLY A 35 -25.823 0.849 2.094 1.00 1.00 C ATOM 556 C GLY A 35 -27.296 0.685 2.473 1.00 1.00 C ATOM 557 O GLY A 35 -28.116 1.554 2.179 1.00 1.00 O ATOM 0 H GLY A 35 -25.199 2.165 3.601 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -25.716 0.805 1.010 1.00 1.00 H new ATOM 0 HA3 GLY A 35 -25.244 0.022 2.506 1.00 1.00 H new ATOM 561 N CYS A 36 -27.587 -0.434 3.120 1.00 1.00 N ATOM 562 CA CYS A 36 -28.947 -0.722 3.542 1.00 1.00 C ATOM 563 C CYS A 36 -29.549 0.556 4.129 1.00 1.00 C ATOM 564 O CYS A 36 -29.004 1.126 5.074 1.00 1.00 O ATOM 565 CB CYS A 36 -28.997 -1.885 4.535 1.00 1.00 C ATOM 566 SG CYS A 36 -30.736 -2.298 4.929 1.00 1.00 S ATOM 0 H CYS A 36 -26.904 -1.152 3.362 1.00 1.00 H new ATOM 0 HA CYS A 36 -29.538 -1.039 2.682 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -28.494 -2.756 4.114 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -28.462 -1.619 5.447 1.00 1.00 H new ATOM 571 N TRP A 37 -30.665 0.969 3.547 1.00 1.00 N ATOM 572 CA TRP A 37 -31.347 2.169 4.001 1.00 1.00 C ATOM 573 C TRP A 37 -32.365 1.759 5.067 1.00 1.00 C ATOM 574 O TRP A 37 -33.240 2.545 5.429 1.00 1.00 O ATOM 575 CB TRP A 37 -31.980 2.917 2.826 1.00 1.00 C ATOM 576 CG TRP A 37 -31.031 3.892 2.125 1.00 1.00 C ATOM 577 CD1 TRP A 37 -30.451 4.988 2.633 1.00 1.00 C ATOM 578 CD2 TRP A 37 -30.573 3.812 0.759 1.00 1.00 C ATOM 579 NE1 TRP A 37 -29.656 5.618 1.698 1.00 1.00 N ATOM 580 CE2 TRP A 37 -29.732 4.881 0.522 1.00 1.00 C ATOM 581 CE3 TRP A 37 -30.859 2.869 -0.244 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -29.109 5.108 -0.711 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -30.229 3.110 -1.470 1.00 1.00 C ATOM 584 CH2 TRP A 37 -29.380 4.181 -1.725 1.00 1.00 C ATOM 0 H TRP A 37 -31.114 0.494 2.764 1.00 1.00 H new ATOM 0 HA TRP A 37 -30.641 2.870 4.446 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -32.341 2.190 2.098 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -32.850 3.467 3.185 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -30.589 5.334 3.647 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -29.112 6.469 1.843 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -31.513 2.025 -0.081 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -28.455 5.952 -0.871 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -30.415 2.415 -2.275 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -28.932 4.297 -2.701 1.00 1.00 H new ATOM 595 N LYS A 38 -32.216 0.531 5.541 1.00 1.00 N ATOM 596 CA LYS A 38 -33.112 0.008 6.558 1.00 1.00 C ATOM 597 C LYS A 38 -32.388 -0.013 7.906 1.00 1.00 C ATOM 598 O LYS A 38 -32.942 0.413 8.919 1.00 1.00 O ATOM 599 CB LYS A 38 -33.665 -1.355 6.137 1.00 1.00 C ATOM 600 CG LYS A 38 -34.953 -1.682 6.894 1.00 1.00 C ATOM 601 CD LYS A 38 -34.665 -1.958 8.372 1.00 1.00 C ATOM 602 CE LYS A 38 -35.746 -2.852 8.983 1.00 1.00 C ATOM 603 NZ LYS A 38 -35.165 -3.727 10.026 1.00 1.00 N ATOM 0 H LYS A 38 -31.488 -0.117 5.240 1.00 1.00 H new ATOM 0 HA LYS A 38 -33.980 0.657 6.670 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -33.859 -1.357 5.064 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -32.921 -2.128 6.328 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -35.652 -0.851 6.805 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -35.433 -2.552 6.445 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -33.691 -2.437 8.473 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -34.615 -1.016 8.919 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -36.535 -2.236 9.415 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -36.206 -3.460 8.204 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -35.341 -4.722 9.781 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -34.140 -3.561 10.087 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -35.606 -3.513 10.943 1.00 1.00 H new ATOM 616 N CYS A 39 -31.162 -0.512 7.876 1.00 1.00 N ATOM 617 CA CYS A 39 -30.357 -0.593 9.083 1.00 1.00 C ATOM 618 C CYS A 39 -29.243 0.452 8.989 1.00 1.00 C ATOM 619 O CYS A 39 -28.688 0.865 10.006 1.00 1.00 O ATOM 620 CB CYS A 39 -29.800 -2.002 9.298 1.00 1.00 C ATOM 621 SG CYS A 39 -29.028 -2.612 7.754 1.00 1.00 S ATOM 0 H CYS A 39 -30.706 -0.865 7.035 1.00 1.00 H new ATOM 0 HA CYS A 39 -30.979 -0.382 9.953 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -29.065 -1.993 10.103 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -30.600 -2.675 9.605 1.00 1.00 H new ATOM 626 N GLY A 40 -28.951 0.850 7.760 1.00 1.00 N ATOM 627 CA GLY A 40 -27.914 1.839 7.520 1.00 1.00 C ATOM 628 C GLY A 40 -26.556 1.168 7.303 1.00 1.00 C ATOM 629 O GLY A 40 -25.536 1.846 7.187 1.00 1.00 O ATOM 0 H GLY A 40 -29.415 0.505 6.919 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -28.172 2.437 6.646 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -27.855 2.522 8.367 1.00 1.00 H new ATOM 633 N LYS A 41 -26.587 -0.155 7.253 1.00 1.00 N ATOM 634 CA LYS A 41 -25.371 -0.925 7.051 1.00 1.00 C ATOM 635 C LYS A 41 -24.827 -0.653 5.647 1.00 1.00 C ATOM 636 O LYS A 41 -25.447 -1.030 4.654 1.00 1.00 O ATOM 637 CB LYS A 41 -25.622 -2.407 7.337 1.00 1.00 C ATOM 638 CG LYS A 41 -24.369 -3.076 7.905 1.00 1.00 C ATOM 639 CD LYS A 41 -24.679 -4.489 8.403 1.00 1.00 C ATOM 640 CE LYS A 41 -23.456 -5.399 8.266 1.00 1.00 C ATOM 641 NZ LYS A 41 -23.103 -5.582 6.841 1.00 1.00 N ATOM 0 H LYS A 41 -27.435 -0.714 7.349 1.00 1.00 H new ATOM 0 HA LYS A 41 -24.601 -0.614 7.757 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -26.446 -2.510 8.043 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -25.924 -2.912 6.419 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -23.596 -3.119 7.138 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -23.972 -2.477 8.725 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -24.993 -4.450 9.446 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -25.511 -4.904 7.835 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -22.612 -4.967 8.803 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -23.663 -6.367 8.723 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -22.681 -6.523 6.706 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -23.960 -5.500 6.258 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -22.419 -4.852 6.556 1.00 1.00 H new ATOM 654 N GLU A 42 -23.675 0.000 5.610 1.00 1.00 N ATOM 655 CA GLU A 42 -23.041 0.327 4.344 1.00 1.00 C ATOM 656 C GLU A 42 -22.480 -0.936 3.689 1.00 1.00 C ATOM 657 O GLU A 42 -21.277 -1.039 3.459 1.00 1.00 O ATOM 658 CB GLU A 42 -21.946 1.378 4.536 1.00 1.00 C ATOM 659 CG GLU A 42 -20.822 0.843 5.425 1.00 1.00 C ATOM 660 CD GLU A 42 -20.127 1.982 6.176 1.00 1.00 C ATOM 661 OE1 GLU A 42 -19.269 2.668 5.603 1.00 1.00 O ATOM 662 OE2 GLU A 42 -20.509 2.142 7.397 1.00 1.00 O ATOM 0 H GLU A 42 -23.164 0.311 6.436 1.00 1.00 H new ATOM 0 HA GLU A 42 -23.795 0.751 3.681 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -21.541 1.668 3.566 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -22.373 2.275 4.984 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -21.228 0.126 6.139 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -20.094 0.308 4.815 1.00 1.00 H new ATOM 670 N GLY A 43 -23.380 -1.867 3.407 1.00 1.00 N ATOM 671 CA GLY A 43 -22.990 -3.120 2.783 1.00 1.00 C ATOM 672 C GLY A 43 -24.167 -3.749 2.034 1.00 1.00 C ATOM 673 O GLY A 43 -24.232 -3.686 0.807 1.00 1.00 O ATOM 0 H GLY A 43 -24.378 -1.779 3.599 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -22.166 -2.945 2.091 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -22.627 -3.811 3.543 1.00 1.00 H new ATOM 677 N HIS A 44 -25.068 -4.341 2.804 1.00 1.00 N ATOM 678 CA HIS A 44 -26.239 -4.981 2.228 1.00 1.00 C ATOM 679 C HIS A 44 -27.306 -3.926 1.929 1.00 1.00 C ATOM 680 O HIS A 44 -27.171 -2.771 2.330 1.00 1.00 O ATOM 681 CB HIS A 44 -26.751 -6.099 3.139 1.00 1.00 C ATOM 682 CG HIS A 44 -27.455 -5.605 4.381 1.00 1.00 C ATOM 683 ND1 HIS A 44 -26.882 -5.660 5.640 1.00 1.00 N ATOM 684 CD2 HIS A 44 -28.688 -5.046 4.543 1.00 1.00 C ATOM 685 CE1 HIS A 44 -27.741 -5.156 6.513 1.00 1.00 C ATOM 686 NE2 HIS A 44 -28.860 -4.776 5.831 1.00 1.00 N ATOM 0 H HIS A 44 -25.011 -4.391 3.821 1.00 1.00 H new ATOM 0 HA HIS A 44 -25.971 -5.455 1.284 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -27.435 -6.731 2.573 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -25.910 -6.726 3.435 1.00 1.00 H new ATOM 0 HD1 HIS A 44 -25.955 -6.026 5.858 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -29.403 -4.855 3.757 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -27.583 -5.062 7.577 1.00 1.00 H new ATOM 694 N GLN A 45 -28.341 -4.360 1.226 1.00 1.00 N ATOM 695 CA GLN A 45 -29.430 -3.467 0.868 1.00 1.00 C ATOM 696 C GLN A 45 -30.743 -3.957 1.483 1.00 1.00 C ATOM 697 O GLN A 45 -30.797 -5.046 2.053 1.00 1.00 O ATOM 698 CB GLN A 45 -29.553 -3.333 -0.651 1.00 1.00 C ATOM 699 CG GLN A 45 -28.182 -3.112 -1.294 1.00 1.00 C ATOM 700 CD GLN A 45 -28.214 -3.455 -2.785 1.00 1.00 C ATOM 701 OE1 GLN A 45 -28.084 -2.602 -3.648 1.00 1.00 O ATOM 702 NE2 GLN A 45 -28.394 -4.748 -3.039 1.00 1.00 N ATOM 0 H GLN A 45 -28.449 -5.319 0.894 1.00 1.00 H new ATOM 0 HA GLN A 45 -29.210 -2.478 1.270 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -30.011 -4.232 -1.063 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -30.212 -2.499 -0.894 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -27.878 -2.074 -1.163 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -27.437 -3.729 -0.791 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -28.496 -5.410 -2.269 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -28.430 -5.078 -4.003 1.00 1.00 H new ATOM 711 N MET A 46 -31.768 -3.129 1.347 1.00 1.00 N ATOM 712 CA MET A 46 -33.077 -3.465 1.882 1.00 1.00 C ATOM 713 C MET A 46 -33.606 -4.760 1.263 1.00 1.00 C ATOM 714 O MET A 46 -34.197 -5.588 1.956 1.00 1.00 O ATOM 715 CB MET A 46 -34.055 -2.324 1.593 1.00 1.00 C ATOM 716 CG MET A 46 -35.351 -2.499 2.387 1.00 1.00 C ATOM 717 SD MET A 46 -36.404 -1.077 2.156 1.00 1.00 S ATOM 718 CE MET A 46 -37.922 -1.697 2.862 1.00 1.00 C ATOM 0 H MET A 46 -31.719 -2.226 0.874 1.00 1.00 H new ATOM 0 HA MET A 46 -32.983 -3.611 2.958 1.00 1.00 H new ATOM 0 HB2 MET A 46 -33.593 -1.371 1.849 1.00 1.00 H new ATOM 0 HB3 MET A 46 -34.279 -2.293 0.527 1.00 1.00 H new ATOM 0 HG2 MET A 46 -35.868 -3.402 2.061 1.00 1.00 H new ATOM 0 HG3 MET A 46 -35.124 -2.626 3.446 1.00 1.00 H new ATOM 0 HE1 MET A 46 -38.693 -0.929 2.799 1.00 1.00 H new ATOM 0 HE2 MET A 46 -38.245 -2.581 2.312 1.00 1.00 H new ATOM 0 HE3 MET A 46 -37.757 -1.960 3.907 1.00 1.00 H new ATOM 728 N LYS A 47 -33.376 -4.896 -0.034 1.00 1.00 N ATOM 729 CA LYS A 47 -33.822 -6.077 -0.754 1.00 1.00 C ATOM 730 C LYS A 47 -33.048 -7.298 -0.253 1.00 1.00 C ATOM 731 O LYS A 47 -33.478 -8.433 -0.449 1.00 1.00 O ATOM 732 CB LYS A 47 -33.714 -5.857 -2.264 1.00 1.00 C ATOM 733 CG LYS A 47 -34.542 -6.891 -3.030 1.00 1.00 C ATOM 734 CD LYS A 47 -33.940 -7.161 -4.411 1.00 1.00 C ATOM 735 CE LYS A 47 -33.093 -8.435 -4.400 1.00 1.00 C ATOM 736 NZ LYS A 47 -33.948 -9.628 -4.591 1.00 1.00 N ATOM 0 H LYS A 47 -32.886 -4.208 -0.606 1.00 1.00 H new ATOM 0 HA LYS A 47 -34.877 -6.266 -0.558 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -34.058 -4.853 -2.514 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -32.670 -5.922 -2.571 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -34.587 -7.820 -2.461 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -35.566 -6.534 -3.139 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -34.738 -7.257 -5.147 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -33.325 -6.314 -4.716 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -32.344 -8.387 -5.190 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -32.555 -8.513 -3.455 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -33.357 -10.484 -4.581 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -34.647 -9.681 -3.823 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -34.442 -9.559 -5.504 1.00 1.00 H new ATOM 749 N ASP A 48 -31.919 -7.022 0.384 1.00 1.00 N ATOM 750 CA ASP A 48 -31.081 -8.084 0.914 1.00 1.00 C ATOM 751 C ASP A 48 -30.970 -7.929 2.432 1.00 1.00 C ATOM 752 O ASP A 48 -30.100 -8.531 3.059 1.00 1.00 O ATOM 753 CB ASP A 48 -29.670 -8.016 0.328 1.00 1.00 C ATOM 754 CG ASP A 48 -28.738 -9.153 0.753 1.00 1.00 C ATOM 755 OD1 ASP A 48 -29.078 -10.338 0.628 1.00 1.00 O ATOM 756 OD2 ASP A 48 -27.603 -8.775 1.237 1.00 1.00 O ATOM 0 H ASP A 48 -31.565 -6.079 0.545 1.00 1.00 H new ATOM 0 HA ASP A 48 -31.536 -9.038 0.648 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -29.744 -8.014 -0.759 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -29.218 -7.068 0.618 1.00 1.00 H new ATOM 762 N CYS A 49 -31.864 -7.119 2.980 1.00 1.00 N ATOM 763 CA CYS A 49 -31.877 -6.878 4.413 1.00 1.00 C ATOM 764 C CYS A 49 -32.641 -8.020 5.085 1.00 1.00 C ATOM 765 O CYS A 49 -33.863 -8.106 4.971 1.00 1.00 O ATOM 766 CB CYS A 49 -32.478 -5.512 4.751 1.00 1.00 C ATOM 767 SG CYS A 49 -32.462 -5.252 6.562 1.00 1.00 S ATOM 0 H CYS A 49 -32.585 -6.621 2.457 1.00 1.00 H new ATOM 0 HA CYS A 49 -30.855 -6.855 4.790 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -31.910 -4.723 4.257 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -33.500 -5.452 4.376 1.00 1.00 H new ATOM 772 N THR A 50 -31.889 -8.869 5.771 1.00 1.00 N ATOM 773 CA THR A 50 -32.481 -10.002 6.462 1.00 1.00 C ATOM 774 C THR A 50 -32.896 -9.605 7.880 1.00 1.00 C ATOM 775 O THR A 50 -33.284 -10.457 8.678 1.00 1.00 O ATOM 776 CB THR A 50 -31.476 -11.156 6.423 1.00 1.00 C ATOM 777 OG1 THR A 50 -31.168 -11.301 5.039 1.00 1.00 O ATOM 778 CG2 THR A 50 -32.108 -12.495 6.806 1.00 1.00 C ATOM 0 H THR A 50 -30.876 -8.795 5.863 1.00 1.00 H new ATOM 0 HA THR A 50 -33.396 -10.331 5.970 1.00 1.00 H new ATOM 0 HB THR A 50 -30.648 -10.939 7.098 1.00 1.00 H new ATOM 0 HG1 THR A 50 -30.521 -12.028 4.922 1.00 1.00 H new ATOM 0 HG21 THR A 50 -31.353 -13.280 6.762 1.00 1.00 H new ATOM 0 HG22 THR A 50 -32.508 -12.432 7.818 1.00 1.00 H new ATOM 0 HG23 THR A 50 -32.914 -12.729 6.111 1.00 1.00 H new ATOM 786 N GLU A 51 -32.799 -8.312 8.150 1.00 1.00 N ATOM 787 CA GLU A 51 -33.160 -7.791 9.458 1.00 1.00 C ATOM 788 C GLU A 51 -34.653 -8.001 9.719 1.00 1.00 C ATOM 789 O GLU A 51 -35.030 -8.687 10.667 1.00 1.00 O ATOM 790 CB GLU A 51 -32.783 -6.314 9.583 1.00 1.00 C ATOM 791 CG GLU A 51 -32.475 -5.948 11.036 1.00 1.00 C ATOM 792 CD GLU A 51 -33.716 -6.111 11.917 1.00 1.00 C ATOM 793 OE1 GLU A 51 -33.945 -7.197 12.470 1.00 1.00 O ATOM 794 OE2 GLU A 51 -34.455 -5.059 12.019 1.00 1.00 O ATOM 0 H GLU A 51 -32.476 -7.609 7.485 1.00 1.00 H new ATOM 0 HA GLU A 51 -32.599 -8.340 10.214 1.00 1.00 H new ATOM 0 HB2 GLU A 51 -31.915 -6.103 8.959 1.00 1.00 H new ATOM 0 HB3 GLU A 51 -33.600 -5.694 9.213 1.00 1.00 H new ATOM 0 HG2 GLU A 51 -31.672 -6.582 11.412 1.00 1.00 H new ATOM 0 HG3 GLU A 51 -32.120 -4.919 11.088 1.00 1.00 H new ATOM 802 N ARG A 52 -35.461 -7.396 8.861 1.00 1.00 N ATOM 803 CA ARG A 52 -36.904 -7.508 8.988 1.00 1.00 C ATOM 804 C ARG A 52 -37.502 -8.125 7.722 1.00 1.00 C ATOM 805 O ARG A 52 -37.937 -7.406 6.823 1.00 1.00 O ATOM 806 CB ARG A 52 -37.543 -6.139 9.230 1.00 1.00 C ATOM 807 CG ARG A 52 -37.666 -5.848 10.727 1.00 1.00 C ATOM 808 CD ARG A 52 -38.321 -4.487 10.970 1.00 1.00 C ATOM 809 NE ARG A 52 -39.795 -4.623 10.942 1.00 1.00 N ATOM 810 CZ ARG A 52 -40.542 -4.527 9.822 1.00 1.00 C ATOM 811 NH1 ARG A 52 -39.959 -4.294 8.627 1.00 1.00 N ATOM 812 NH2 ARG A 52 -41.852 -4.665 9.912 1.00 1.00 N ATOM 0 H ARG A 52 -35.144 -6.827 8.076 1.00 1.00 H new ATOM 0 HA ARG A 52 -37.113 -8.151 9.843 1.00 1.00 H new ATOM 0 HB2 ARG A 52 -36.943 -5.364 8.753 1.00 1.00 H new ATOM 0 HB3 ARG A 52 -38.530 -6.107 8.768 1.00 1.00 H new ATOM 0 HG2 ARG A 52 -38.256 -6.630 11.206 1.00 1.00 H new ATOM 0 HG3 ARG A 52 -36.678 -5.867 11.187 1.00 1.00 H new ATOM 0 HD2 ARG A 52 -38.003 -4.088 11.933 1.00 1.00 H new ATOM 0 HD3 ARG A 52 -37.998 -3.778 10.208 1.00 1.00 H new ATOM 0 HE ARG A 52 -40.276 -4.800 11.824 1.00 1.00 H new ATOM 0 HH11 ARG A 52 -38.946 -4.189 8.565 1.00 1.00 H new ATOM 0 HH12 ARG A 52 -40.531 -4.223 7.786 1.00 1.00 H new ATOM 0 HH21 ARG A 52 -42.285 -4.841 10.818 1.00 1.00 H new ATOM 0 HH22 ARG A 52 -42.431 -4.595 9.075 1.00 1.00 H new ATOM 825 N GLN A 53 -37.504 -9.449 7.691 1.00 1.00 N ATOM 826 CA GLN A 53 -38.041 -10.171 6.550 1.00 1.00 C ATOM 827 C GLN A 53 -37.983 -11.679 6.801 1.00 1.00 C ATOM 828 O GLN A 53 -36.922 -12.221 7.105 1.00 1.00 O ATOM 829 CB GLN A 53 -37.296 -9.800 5.267 1.00 1.00 C ATOM 830 CG GLN A 53 -38.064 -10.272 4.031 1.00 1.00 C ATOM 831 CD GLN A 53 -39.332 -9.441 3.823 1.00 1.00 C ATOM 832 OE1 GLN A 53 -40.236 -9.425 4.642 1.00 1.00 O ATOM 833 NE2 GLN A 53 -39.349 -8.754 2.684 1.00 1.00 N ATOM 0 H GLN A 53 -37.142 -10.041 8.438 1.00 1.00 H new ATOM 0 HA GLN A 53 -39.085 -9.884 6.421 1.00 1.00 H new ATOM 0 HB2 GLN A 53 -37.157 -8.720 5.222 1.00 1.00 H new ATOM 0 HB3 GLN A 53 -36.303 -10.249 5.276 1.00 1.00 H new ATOM 0 HG2 GLN A 53 -37.426 -10.195 3.151 1.00 1.00 H new ATOM 0 HG3 GLN A 53 -38.328 -11.324 4.142 1.00 1.00 H new ATOM 0 HE21 GLN A 53 -38.559 -8.812 2.042 1.00 1.00 H new ATOM 0 HE22 GLN A 53 -40.152 -8.169 2.453 1.00 1.00 H new ATOM 842 N ALA A 54 -39.138 -12.314 6.665 1.00 1.00 N ATOM 843 CA ALA A 54 -39.232 -13.749 6.873 1.00 1.00 C ATOM 844 C ALA A 54 -38.567 -14.474 5.701 1.00 1.00 C ATOM 845 O ALA A 54 -38.218 -13.853 4.699 1.00 1.00 O ATOM 846 CB ALA A 54 -40.700 -14.145 7.046 1.00 1.00 C ATOM 0 H ALA A 54 -40.017 -11.861 6.413 1.00 1.00 H new ATOM 0 HA ALA A 54 -38.706 -14.040 7.782 1.00 1.00 H new ATOM 0 HB1 ALA A 54 -40.771 -15.221 7.202 1.00 1.00 H new ATOM 0 HB2 ALA A 54 -41.118 -13.625 7.908 1.00 1.00 H new ATOM 0 HB3 ALA A 54 -41.259 -13.871 6.151 1.00 1.00 H new ATOM 852 N ASN A 55 -38.411 -15.780 5.867 1.00 1.00 N ATOM 853 CA ASN A 55 -37.794 -16.597 4.836 1.00 1.00 C ATOM 854 C ASN A 55 -38.810 -16.860 3.723 1.00 1.00 C ATOM 855 O ASN A 55 -39.054 -15.995 2.883 1.00 1.00 O ATOM 856 CB ASN A 55 -37.347 -17.948 5.397 1.00 1.00 C ATOM 857 CG ASN A 55 -36.496 -18.710 4.379 1.00 1.00 C ATOM 858 OD1 ASN A 55 -35.901 -18.142 3.479 1.00 1.00 O ATOM 859 ND2 ASN A 55 -36.473 -20.026 4.572 1.00 1.00 N ATOM 0 H ASN A 55 -38.701 -16.292 6.700 1.00 1.00 H new ATOM 0 HA ASN A 55 -36.925 -16.060 4.456 1.00 1.00 H new ATOM 0 HB2 ASN A 55 -36.775 -17.795 6.312 1.00 1.00 H new ATOM 0 HB3 ASN A 55 -38.221 -18.542 5.663 1.00 1.00 H new ATOM 0 HD21 ASN A 55 -35.934 -20.624 3.946 1.00 1.00 H new ATOM 0 HD22 ASN A 55 -36.995 -20.437 5.346 1.00 1.00 H new TER 866 ASN A 55 HETATM 867 ZN ZN A 56 -14.484 -1.216 -9.920 1.00 1.00 ZN HETATM 868 ZN ZN A 57 -30.568 -3.942 6.600 1.00 1.00 ZN