USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 410 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 CYS SG : rot -172:sc= -1.28 USER MOD Set 1.2: A 46 CYS SG : rot 164:sc= -0.468 USER MOD Set 1.3: A 59 HIS :FLIP no HD1:sc= -1.15 F(o=-4.8,f=-3.2) USER MOD Set 1.4: A 63 HIS : no HE2:sc= -0.31 K(o=-3.2,f=-5.5) USER MOD Set 2.1: A 40 SER OG : rot 86:sc= 0.645 USER MOD Set 2.2: A 49 SER OG : rot 180:sc= 0.579 USER MOD Set 3.1: A 10 CYS SG : rot -127:sc= -0.307 USER MOD Set 3.2: A 15 CYS SG : rot -162:sc= -2.67 USER MOD Set 3.3: A 28 HIS : no HD1:sc= -0.566 X(o=-11,f=-12) USER MOD Set 3.4: A 33 HIS : no HD1:sc= -7.68! C(o=-11!,f=-15!) USER MOD Set 4.1: A 27 HIS : no HE2:sc= -7.25! C(o=-7.2!,f=-7.9!) USER MOD Set 4.2: A 31 TYR OH : rot 67:sc= 0.0478 USER MOD Single : A 8 MET CE :methyl -160:sc= -0.0153 (180deg=-0.871) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.0591 K(o=0.059,f=-4.2!) USER MOD Single : A 23 GLN : amide:sc= -0.689 K(o=-0.69,f=-1.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= -1.39 (180deg=-2.38!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0538 K(o=-0.054,f=-1.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN :FLIP amide:sc= -0.283 F(o=-1.8,f=-0.28) USER MOD Single : A 53 LYS NZ :NH3+ -154:sc= -0.104 (180deg=-1.03) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 HIS : no HD1:sc= -0.0445 X(o=-0.044,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -26.568 -4.840 -6.269 1.00 0.00 N ATOM 60 CA GLY A 7 -25.738 -3.650 -6.239 1.00 0.00 C ATOM 61 C GLY A 7 -26.529 -2.401 -5.905 1.00 0.00 C ATOM 62 O GLY A 7 -27.749 -2.370 -6.062 1.00 0.00 O ATOM 0 HA2 GLY A 7 -24.945 -3.782 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -25.255 -3.523 -7.208 1.00 0.00 H new ATOM 66 N MET A 8 -25.832 -1.368 -5.441 1.00 0.00 N ATOM 67 CA MET A 8 -26.478 -0.110 -5.084 1.00 0.00 C ATOM 68 C MET A 8 -25.760 1.072 -5.727 1.00 0.00 C ATOM 69 O MET A 8 -24.553 1.258 -5.568 1.00 0.00 O ATOM 70 CB MET A 8 -26.503 0.060 -3.563 1.00 0.00 C ATOM 71 CG MET A 8 -27.629 -0.704 -2.885 1.00 0.00 C ATOM 72 SD MET A 8 -27.608 -0.523 -1.091 1.00 0.00 S ATOM 73 CE MET A 8 -26.154 -1.481 -0.671 1.00 0.00 C ATOM 0 H MET A 8 -24.821 -1.377 -5.304 1.00 0.00 H new ATOM 0 HA MET A 8 -27.502 -0.137 -5.457 1.00 0.00 H new ATOM 0 HB2 MET A 8 -25.550 -0.274 -3.153 1.00 0.00 H new ATOM 0 HB3 MET A 8 -26.599 1.119 -3.325 1.00 0.00 H new ATOM 0 HG2 MET A 8 -28.586 -0.352 -3.271 1.00 0.00 H new ATOM 0 HG3 MET A 8 -27.552 -1.761 -3.141 1.00 0.00 H new ATOM 0 HE1 MET A 8 -26.197 -1.766 0.380 1.00 0.00 H new ATOM 0 HE2 MET A 8 -26.119 -2.378 -1.289 1.00 0.00 H new ATOM 0 HE3 MET A 8 -25.260 -0.883 -0.849 1.00 0.00 H new ATOM 83 N PRO A 9 -26.517 1.891 -6.473 1.00 0.00 N ATOM 84 CA PRO A 9 -25.974 3.069 -7.155 1.00 0.00 C ATOM 85 C PRO A 9 -25.571 4.169 -6.179 1.00 0.00 C ATOM 86 O PRO A 9 -26.180 4.329 -5.121 1.00 0.00 O ATOM 87 CB PRO A 9 -27.135 3.535 -8.037 1.00 0.00 C ATOM 88 CG PRO A 9 -28.357 3.028 -7.352 1.00 0.00 C ATOM 89 CD PRO A 9 -27.962 1.730 -6.706 1.00 0.00 C ATOM 0 HA PRO A 9 -25.066 2.836 -7.711 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -27.153 4.621 -8.127 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -27.051 3.133 -9.047 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -28.712 3.742 -6.608 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -29.169 2.878 -8.063 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -28.503 1.564 -5.775 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -28.172 0.879 -7.353 1.00 0.00 H new ATOM 97 N CYS A 10 -24.541 4.927 -6.542 1.00 0.00 N ATOM 98 CA CYS A 10 -24.056 6.013 -5.699 1.00 0.00 C ATOM 99 C CYS A 10 -25.048 7.172 -5.681 1.00 0.00 C ATOM 100 O CYS A 10 -25.957 7.238 -6.510 1.00 0.00 O ATOM 101 CB CYS A 10 -22.693 6.501 -6.194 1.00 0.00 C ATOM 102 SG CYS A 10 -21.819 7.584 -5.019 1.00 0.00 S ATOM 0 H CYS A 10 -24.026 4.809 -7.415 1.00 0.00 H new ATOM 0 HA CYS A 10 -23.951 5.632 -4.683 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -22.066 5.636 -6.410 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -22.830 7.037 -7.133 1.00 0.00 H new ATOM 0 HG CYS A 10 -21.475 8.685 -5.618 1.00 0.00 H new ATOM 107 N ASP A 11 -24.867 8.083 -4.732 1.00 0.00 N ATOM 108 CA ASP A 11 -25.745 9.241 -4.606 1.00 0.00 C ATOM 109 C ASP A 11 -25.535 10.211 -5.764 1.00 0.00 C ATOM 110 O ASP A 11 -26.486 10.601 -6.442 1.00 0.00 O ATOM 111 CB ASP A 11 -25.497 9.954 -3.276 1.00 0.00 C ATOM 112 CG ASP A 11 -26.672 10.812 -2.850 1.00 0.00 C ATOM 113 OD1 ASP A 11 -27.569 10.287 -2.158 1.00 0.00 O ATOM 114 OD2 ASP A 11 -26.696 12.008 -3.210 1.00 0.00 O ATOM 0 H ASP A 11 -24.120 8.043 -4.038 1.00 0.00 H new ATOM 0 HA ASP A 11 -26.776 8.888 -4.633 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -25.293 9.213 -2.503 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -24.608 10.578 -3.362 1.00 0.00 H new ATOM 119 N PHE A 12 -24.283 10.598 -5.986 1.00 0.00 N ATOM 120 CA PHE A 12 -23.948 11.524 -7.061 1.00 0.00 C ATOM 121 C PHE A 12 -24.482 11.020 -8.399 1.00 0.00 C ATOM 122 O PHE A 12 -24.377 9.840 -8.733 1.00 0.00 O ATOM 123 CB PHE A 12 -22.432 11.716 -7.143 1.00 0.00 C ATOM 124 CG PHE A 12 -21.934 12.896 -6.358 1.00 0.00 C ATOM 125 CD1 PHE A 12 -22.025 14.178 -6.876 1.00 0.00 C ATOM 126 CD2 PHE A 12 -21.375 12.723 -5.103 1.00 0.00 C ATOM 127 CE1 PHE A 12 -21.567 15.265 -6.157 1.00 0.00 C ATOM 128 CE2 PHE A 12 -20.915 13.806 -4.378 1.00 0.00 C ATOM 129 CZ PHE A 12 -21.012 15.079 -4.905 1.00 0.00 C ATOM 0 H PHE A 12 -23.484 10.284 -5.435 1.00 0.00 H new ATOM 0 HA PHE A 12 -24.417 12.483 -6.841 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -21.939 10.814 -6.780 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -22.145 11.837 -8.188 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -22.459 14.329 -7.853 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -21.298 11.730 -4.686 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -21.643 16.259 -6.573 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -20.480 13.657 -3.401 1.00 0.00 H new ATOM 0 HZ PHE A 12 -20.655 15.927 -4.340 1.00 0.00 H new ATOM 139 N PRO A 13 -25.068 11.936 -9.184 1.00 0.00 N ATOM 140 CA PRO A 13 -25.630 11.609 -10.498 1.00 0.00 C ATOM 141 C PRO A 13 -24.551 11.277 -11.524 1.00 0.00 C ATOM 142 O PRO A 13 -24.608 10.242 -12.186 1.00 0.00 O ATOM 143 CB PRO A 13 -26.370 12.888 -10.896 1.00 0.00 C ATOM 144 CG PRO A 13 -25.678 13.975 -10.147 1.00 0.00 C ATOM 145 CD PRO A 13 -25.227 13.361 -8.850 1.00 0.00 C ATOM 0 HA PRO A 13 -26.267 10.726 -10.460 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -26.321 13.055 -11.972 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -27.426 12.834 -10.630 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -24.829 14.360 -10.713 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -26.349 14.815 -9.969 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -24.291 13.799 -8.502 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -25.962 13.509 -8.059 1.00 0.00 H new ATOM 153 N GLY A 14 -23.567 12.163 -11.649 1.00 0.00 N ATOM 154 CA GLY A 14 -22.489 11.945 -12.595 1.00 0.00 C ATOM 155 C GLY A 14 -21.656 10.725 -12.255 1.00 0.00 C ATOM 156 O GLY A 14 -21.281 9.954 -13.139 1.00 0.00 O ATOM 0 H GLY A 14 -23.498 13.027 -11.112 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -22.906 11.829 -13.595 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -21.846 12.825 -12.618 1.00 0.00 H new ATOM 160 N CYS A 15 -21.365 10.549 -10.971 1.00 0.00 N ATOM 161 CA CYS A 15 -20.569 9.415 -10.515 1.00 0.00 C ATOM 162 C CYS A 15 -20.950 8.145 -11.270 1.00 0.00 C ATOM 163 O CYS A 15 -20.094 7.466 -11.836 1.00 0.00 O ATOM 164 CB CYS A 15 -20.758 9.205 -9.012 1.00 0.00 C ATOM 165 SG CYS A 15 -19.952 7.705 -8.364 1.00 0.00 S ATOM 0 H CYS A 15 -21.668 11.177 -10.227 1.00 0.00 H new ATOM 0 HA CYS A 15 -19.520 9.634 -10.715 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -20.366 10.073 -8.482 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -21.825 9.154 -8.794 1.00 0.00 H new ATOM 0 HG CYS A 15 -20.456 7.408 -7.203 1.00 0.00 H new ATOM 170 N GLY A 16 -22.242 7.830 -11.273 1.00 0.00 N ATOM 171 CA GLY A 16 -22.714 6.642 -11.961 1.00 0.00 C ATOM 172 C GLY A 16 -21.954 5.396 -11.554 1.00 0.00 C ATOM 173 O GLY A 16 -21.404 4.691 -12.400 1.00 0.00 O ATOM 0 H GLY A 16 -22.970 8.376 -10.812 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -23.774 6.502 -11.751 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -22.618 6.787 -13.037 1.00 0.00 H new ATOM 177 N ARG A 17 -21.921 5.123 -10.253 1.00 0.00 N ATOM 178 CA ARG A 17 -21.220 3.954 -9.735 1.00 0.00 C ATOM 179 C ARG A 17 -22.154 3.088 -8.895 1.00 0.00 C ATOM 180 O ARG A 17 -23.118 3.583 -8.312 1.00 0.00 O ATOM 181 CB ARG A 17 -20.015 4.386 -8.897 1.00 0.00 C ATOM 182 CG ARG A 17 -18.858 4.920 -9.724 1.00 0.00 C ATOM 183 CD ARG A 17 -17.562 4.932 -8.928 1.00 0.00 C ATOM 184 NE ARG A 17 -16.502 5.662 -9.618 1.00 0.00 N ATOM 185 CZ ARG A 17 -15.651 5.096 -10.466 1.00 0.00 C ATOM 186 NH1 ARG A 17 -15.736 3.799 -10.728 1.00 0.00 N ATOM 187 NH2 ARG A 17 -14.713 5.827 -11.055 1.00 0.00 N ATOM 0 H ARG A 17 -22.371 5.695 -9.539 1.00 0.00 H new ATOM 0 HA ARG A 17 -20.872 3.365 -10.583 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -20.331 5.154 -8.191 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -19.668 3.536 -8.309 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -18.733 4.306 -10.616 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -19.087 5.930 -10.063 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -17.740 5.386 -7.953 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -17.238 3.907 -8.748 1.00 0.00 H new ATOM 0 HE ARG A 17 -16.410 6.662 -9.439 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -16.456 3.234 -10.278 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.081 3.366 -11.380 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -14.645 6.825 -10.857 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.060 5.391 -11.706 1.00 0.00 H new ATOM 201 N ILE A 18 -21.860 1.793 -8.838 1.00 0.00 N ATOM 202 CA ILE A 18 -22.673 0.859 -8.069 1.00 0.00 C ATOM 203 C ILE A 18 -21.803 -0.024 -7.182 1.00 0.00 C ATOM 204 O ILE A 18 -20.760 -0.518 -7.610 1.00 0.00 O ATOM 205 CB ILE A 18 -23.524 -0.036 -8.989 1.00 0.00 C ATOM 206 CG1 ILE A 18 -24.461 0.819 -9.845 1.00 0.00 C ATOM 207 CG2 ILE A 18 -24.318 -1.039 -8.165 1.00 0.00 C ATOM 208 CD1 ILE A 18 -25.194 0.033 -10.909 1.00 0.00 C ATOM 0 H ILE A 18 -21.065 1.367 -9.315 1.00 0.00 H new ATOM 0 HA ILE A 18 -23.336 1.457 -7.444 1.00 0.00 H new ATOM 0 HB ILE A 18 -22.858 -0.587 -9.653 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -25.190 1.305 -9.197 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -23.883 1.610 -10.323 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -24.915 -1.664 -8.829 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -23.632 -1.666 -7.595 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -24.977 -0.506 -7.479 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -25.839 0.703 -11.477 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -24.472 -0.431 -11.581 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -25.800 -0.741 -10.437 1.00 0.00 H new ATOM 220 N PHE A 19 -22.241 -0.222 -5.943 1.00 0.00 N ATOM 221 CA PHE A 19 -21.503 -1.048 -4.994 1.00 0.00 C ATOM 222 C PHE A 19 -22.448 -1.958 -4.215 1.00 0.00 C ATOM 223 O PHE A 19 -23.451 -1.504 -3.664 1.00 0.00 O ATOM 224 CB PHE A 19 -20.713 -0.166 -4.025 1.00 0.00 C ATOM 225 CG PHE A 19 -19.965 0.947 -4.701 1.00 0.00 C ATOM 226 CD1 PHE A 19 -20.628 2.088 -5.123 1.00 0.00 C ATOM 227 CD2 PHE A 19 -18.599 0.853 -4.914 1.00 0.00 C ATOM 228 CE1 PHE A 19 -19.942 3.114 -5.747 1.00 0.00 C ATOM 229 CE2 PHE A 19 -17.908 1.875 -5.537 1.00 0.00 C ATOM 230 CZ PHE A 19 -18.580 3.007 -5.953 1.00 0.00 C ATOM 0 H PHE A 19 -23.103 0.178 -5.573 1.00 0.00 H new ATOM 0 HA PHE A 19 -20.808 -1.671 -5.557 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -21.399 0.260 -3.293 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -20.006 -0.787 -3.475 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -21.692 2.177 -4.963 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -18.068 -0.030 -4.589 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -20.470 3.998 -6.073 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -16.844 1.788 -5.698 1.00 0.00 H new ATOM 0 HZ PHE A 19 -18.042 3.808 -6.439 1.00 0.00 H new ATOM 240 N SER A 20 -22.121 -3.246 -4.175 1.00 0.00 N ATOM 241 CA SER A 20 -22.942 -4.222 -3.468 1.00 0.00 C ATOM 242 C SER A 20 -22.860 -4.010 -1.959 1.00 0.00 C ATOM 243 O SER A 20 -23.879 -3.859 -1.287 1.00 0.00 O ATOM 244 CB SER A 20 -22.498 -5.643 -3.819 1.00 0.00 C ATOM 245 OG SER A 20 -22.868 -5.980 -5.145 1.00 0.00 O ATOM 0 H SER A 20 -21.293 -3.638 -4.624 1.00 0.00 H new ATOM 0 HA SER A 20 -23.977 -4.084 -3.781 1.00 0.00 H new ATOM 0 HB2 SER A 20 -21.417 -5.728 -3.707 1.00 0.00 H new ATOM 0 HB3 SER A 20 -22.947 -6.350 -3.122 1.00 0.00 H new ATOM 0 HG SER A 20 -22.571 -6.892 -5.346 1.00 0.00 H new ATOM 251 N ASN A 21 -21.639 -4.000 -1.435 1.00 0.00 N ATOM 252 CA ASN A 21 -21.423 -3.807 -0.005 1.00 0.00 C ATOM 253 C ASN A 21 -21.610 -2.343 0.380 1.00 0.00 C ATOM 254 O ASN A 21 -21.142 -1.442 -0.316 1.00 0.00 O ATOM 255 CB ASN A 21 -20.019 -4.273 0.387 1.00 0.00 C ATOM 256 CG ASN A 21 -19.644 -5.590 -0.264 1.00 0.00 C ATOM 257 OD1 ASN A 21 -19.633 -5.709 -1.490 1.00 0.00 O ATOM 258 ND2 ASN A 21 -19.336 -6.589 0.555 1.00 0.00 N ATOM 0 H ASN A 21 -20.784 -4.123 -1.978 1.00 0.00 H new ATOM 0 HA ASN A 21 -22.160 -4.403 0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -19.294 -3.511 0.103 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -19.963 -4.378 1.471 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -19.077 -7.499 0.174 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -19.358 -6.446 1.565 1.00 0.00 H new ATOM 265 N ARG A 22 -22.298 -2.114 1.494 1.00 0.00 N ATOM 266 CA ARG A 22 -22.549 -0.759 1.973 1.00 0.00 C ATOM 267 C ARG A 22 -21.239 -0.043 2.288 1.00 0.00 C ATOM 268 O ARG A 22 -20.989 1.058 1.798 1.00 0.00 O ATOM 269 CB ARG A 22 -23.437 -0.792 3.218 1.00 0.00 C ATOM 270 CG ARG A 22 -24.908 -1.023 2.910 1.00 0.00 C ATOM 271 CD ARG A 22 -25.791 -0.626 4.083 1.00 0.00 C ATOM 272 NE ARG A 22 -27.033 -1.393 4.116 1.00 0.00 N ATOM 273 CZ ARG A 22 -28.141 -1.027 3.482 1.00 0.00 C ATOM 274 NH1 ARG A 22 -28.161 0.090 2.768 1.00 0.00 N ATOM 275 NH2 ARG A 22 -29.232 -1.778 3.561 1.00 0.00 N ATOM 0 H ARG A 22 -22.692 -2.849 2.082 1.00 0.00 H new ATOM 0 HA ARG A 22 -23.062 -0.210 1.184 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -23.086 -1.580 3.884 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -23.330 0.150 3.755 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -25.191 -0.448 2.029 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -25.070 -2.074 2.670 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -25.246 -0.778 5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -26.023 0.437 4.019 1.00 0.00 H new ATOM 0 HE ARG A 22 -27.051 -2.258 4.656 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -27.324 0.670 2.705 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -29.013 0.369 2.282 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -29.221 -2.638 4.109 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -30.082 -1.495 3.073 1.00 0.00 H new ATOM 289 N GLN A 23 -20.407 -0.676 3.109 1.00 0.00 N ATOM 290 CA GLN A 23 -19.124 -0.098 3.491 1.00 0.00 C ATOM 291 C GLN A 23 -18.430 0.530 2.287 1.00 0.00 C ATOM 292 O GLN A 23 -17.985 1.677 2.343 1.00 0.00 O ATOM 293 CB GLN A 23 -18.223 -1.168 4.111 1.00 0.00 C ATOM 294 CG GLN A 23 -17.020 -0.599 4.847 1.00 0.00 C ATOM 295 CD GLN A 23 -17.414 0.267 6.027 1.00 0.00 C ATOM 296 OE1 GLN A 23 -17.888 1.390 5.857 1.00 0.00 O ATOM 297 NE2 GLN A 23 -17.219 -0.253 7.234 1.00 0.00 N ATOM 0 H GLN A 23 -20.598 -1.589 3.522 1.00 0.00 H new ATOM 0 HA GLN A 23 -19.311 0.682 4.229 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -18.811 -1.769 4.804 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -17.874 -1.837 3.325 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -16.392 -1.418 5.196 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -16.420 -0.010 4.153 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -16.823 -1.188 7.328 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -17.465 0.283 8.066 1.00 0.00 H new ATOM 306 N TYR A 24 -18.343 -0.227 1.199 1.00 0.00 N ATOM 307 CA TYR A 24 -17.701 0.256 -0.018 1.00 0.00 C ATOM 308 C TYR A 24 -18.369 1.534 -0.516 1.00 0.00 C ATOM 309 O TYR A 24 -17.700 2.454 -0.990 1.00 0.00 O ATOM 310 CB TYR A 24 -17.753 -0.818 -1.107 1.00 0.00 C ATOM 311 CG TYR A 24 -16.559 -1.745 -1.100 1.00 0.00 C ATOM 312 CD1 TYR A 24 -16.391 -2.687 -0.093 1.00 0.00 C ATOM 313 CD2 TYR A 24 -15.599 -1.681 -2.103 1.00 0.00 C ATOM 314 CE1 TYR A 24 -15.302 -3.535 -0.082 1.00 0.00 C ATOM 315 CE2 TYR A 24 -14.507 -2.527 -2.102 1.00 0.00 C ATOM 316 CZ TYR A 24 -14.362 -3.452 -1.089 1.00 0.00 C ATOM 317 OH TYR A 24 -13.276 -4.297 -1.083 1.00 0.00 O ATOM 0 H TYR A 24 -18.709 -1.177 1.135 1.00 0.00 H new ATOM 0 HA TYR A 24 -16.660 0.479 0.214 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -18.661 -1.408 -0.981 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.820 -0.333 -2.081 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -17.126 -2.757 0.695 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -15.709 -0.957 -2.897 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -15.186 -4.260 0.710 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.771 -2.465 -2.890 1.00 0.00 H new ATOM 0 HH TYR A 24 -12.711 -4.109 -1.862 1.00 0.00 H new ATOM 327 N LEU A 25 -19.691 1.585 -0.405 1.00 0.00 N ATOM 328 CA LEU A 25 -20.452 2.750 -0.843 1.00 0.00 C ATOM 329 C LEU A 25 -20.112 3.972 0.005 1.00 0.00 C ATOM 330 O LEU A 25 -19.586 4.963 -0.500 1.00 0.00 O ATOM 331 CB LEU A 25 -21.952 2.463 -0.766 1.00 0.00 C ATOM 332 CG LEU A 25 -22.878 3.648 -1.043 1.00 0.00 C ATOM 333 CD1 LEU A 25 -22.651 4.185 -2.448 1.00 0.00 C ATOM 334 CD2 LEU A 25 -24.333 3.244 -0.854 1.00 0.00 C ATOM 0 H LEU A 25 -20.259 0.833 -0.015 1.00 0.00 H new ATOM 0 HA LEU A 25 -20.182 2.962 -1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -22.187 1.671 -1.477 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -22.177 2.077 0.228 1.00 0.00 H new ATOM 0 HG LEU A 25 -22.646 4.440 -0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -23.318 5.028 -2.628 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -21.617 4.513 -2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -22.855 3.399 -3.175 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -24.977 4.100 -1.055 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -24.578 2.435 -1.542 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -24.487 2.907 0.171 1.00 0.00 H new ATOM 346 N ASN A 26 -20.416 3.892 1.297 1.00 0.00 N ATOM 347 CA ASN A 26 -20.141 4.991 2.215 1.00 0.00 C ATOM 348 C ASN A 26 -18.669 5.390 2.162 1.00 0.00 C ATOM 349 O ASN A 26 -18.337 6.575 2.118 1.00 0.00 O ATOM 350 CB ASN A 26 -20.522 4.597 3.644 1.00 0.00 C ATOM 351 CG ASN A 26 -20.796 5.802 4.522 1.00 0.00 C ATOM 352 OD1 ASN A 26 -21.940 6.238 4.658 1.00 0.00 O ATOM 353 ND2 ASN A 26 -19.745 6.346 5.125 1.00 0.00 N ATOM 0 H ASN A 26 -20.852 3.078 1.731 1.00 0.00 H new ATOM 0 HA ASN A 26 -20.742 5.846 1.908 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -21.406 3.960 3.619 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -19.717 4.007 4.082 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -19.868 7.158 5.730 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -18.815 5.951 4.984 1.00 0.00 H new ATOM 360 N HIS A 27 -17.791 4.392 2.164 1.00 0.00 N ATOM 361 CA HIS A 27 -16.354 4.639 2.115 1.00 0.00 C ATOM 362 C HIS A 27 -15.968 5.339 0.815 1.00 0.00 C ATOM 363 O HIS A 27 -15.166 6.274 0.817 1.00 0.00 O ATOM 364 CB HIS A 27 -15.585 3.324 2.247 1.00 0.00 C ATOM 365 CG HIS A 27 -14.189 3.496 2.762 1.00 0.00 C ATOM 366 ND1 HIS A 27 -13.074 3.422 1.954 1.00 0.00 N ATOM 367 CD2 HIS A 27 -13.730 3.742 4.012 1.00 0.00 C ATOM 368 CE1 HIS A 27 -11.990 3.613 2.684 1.00 0.00 C ATOM 369 NE2 HIS A 27 -12.361 3.810 3.937 1.00 0.00 N ATOM 0 H HIS A 27 -18.049 3.406 2.199 1.00 0.00 H new ATOM 0 HA HIS A 27 -16.093 5.290 2.950 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -16.131 2.659 2.916 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -15.547 2.836 1.273 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -13.085 3.247 0.949 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -14.329 3.862 4.902 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.974 3.609 2.319 1.00 0.00 H new ATOM 377 N HIS A 28 -16.542 4.880 -0.292 1.00 0.00 N ATOM 378 CA HIS A 28 -16.257 5.463 -1.599 1.00 0.00 C ATOM 379 C HIS A 28 -16.634 6.941 -1.628 1.00 0.00 C ATOM 380 O HIS A 28 -15.912 7.766 -2.188 1.00 0.00 O ATOM 381 CB HIS A 28 -17.014 4.709 -2.693 1.00 0.00 C ATOM 382 CG HIS A 28 -17.373 5.563 -3.870 1.00 0.00 C ATOM 383 ND1 HIS A 28 -16.472 5.899 -4.858 1.00 0.00 N ATOM 384 CD2 HIS A 28 -18.544 6.149 -4.215 1.00 0.00 C ATOM 385 CE1 HIS A 28 -17.073 6.656 -5.759 1.00 0.00 C ATOM 386 NE2 HIS A 28 -18.330 6.822 -5.392 1.00 0.00 N ATOM 0 H HIS A 28 -17.207 4.107 -0.311 1.00 0.00 H new ATOM 0 HA HIS A 28 -15.186 5.376 -1.783 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -16.405 3.872 -3.034 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -17.925 4.288 -2.269 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -19.473 6.097 -3.666 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -16.614 7.069 -6.645 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -19.029 7.363 -5.901 1.00 0.00 H new ATOM 394 N LYS A 29 -17.771 7.269 -1.023 1.00 0.00 N ATOM 395 CA LYS A 29 -18.245 8.647 -0.979 1.00 0.00 C ATOM 396 C LYS A 29 -17.484 9.450 0.071 1.00 0.00 C ATOM 397 O LYS A 29 -17.427 10.679 0.007 1.00 0.00 O ATOM 398 CB LYS A 29 -19.744 8.683 -0.677 1.00 0.00 C ATOM 399 CG LYS A 29 -20.573 7.815 -1.608 1.00 0.00 C ATOM 400 CD LYS A 29 -22.046 7.848 -1.236 1.00 0.00 C ATOM 401 CE LYS A 29 -22.338 6.962 -0.034 1.00 0.00 C ATOM 402 NZ LYS A 29 -22.207 7.708 1.248 1.00 0.00 N ATOM 0 H LYS A 29 -18.382 6.598 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 29 -18.067 9.098 -1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -19.907 8.358 0.351 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.095 9.713 -0.745 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.448 8.159 -2.635 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.210 6.788 -1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -22.343 8.873 -1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.644 7.519 -2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -23.347 6.557 -0.117 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.653 6.114 -0.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -22.818 7.271 1.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -21.218 7.677 1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -22.494 8.697 1.105 1.00 0.00 H new ATOM 416 N LYS A 30 -16.900 8.750 1.037 1.00 0.00 N ATOM 417 CA LYS A 30 -16.141 9.397 2.100 1.00 0.00 C ATOM 418 C LYS A 30 -14.664 9.498 1.730 1.00 0.00 C ATOM 419 O LYS A 30 -13.878 10.126 2.439 1.00 0.00 O ATOM 420 CB LYS A 30 -16.297 8.622 3.411 1.00 0.00 C ATOM 421 CG LYS A 30 -15.873 9.411 4.638 1.00 0.00 C ATOM 422 CD LYS A 30 -15.579 8.496 5.815 1.00 0.00 C ATOM 423 CE LYS A 30 -14.137 8.011 5.798 1.00 0.00 C ATOM 424 NZ LYS A 30 -13.228 8.950 6.512 1.00 0.00 N ATOM 0 H LYS A 30 -16.938 7.733 1.106 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.535 10.405 2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.339 8.322 3.524 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.706 7.708 3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -14.987 10.001 4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.661 10.114 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -15.775 9.026 6.747 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.252 7.639 5.788 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.079 7.026 6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.804 7.897 4.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.255 8.584 6.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.263 9.883 6.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.530 9.039 7.503 1.00 0.00 H new ATOM 438 N TYR A 31 -14.295 8.877 0.616 1.00 0.00 N ATOM 439 CA TYR A 31 -12.913 8.897 0.152 1.00 0.00 C ATOM 440 C TYR A 31 -12.796 9.627 -1.182 1.00 0.00 C ATOM 441 O TYR A 31 -11.827 10.346 -1.426 1.00 0.00 O ATOM 442 CB TYR A 31 -12.379 7.470 0.013 1.00 0.00 C ATOM 443 CG TYR A 31 -11.719 6.946 1.268 1.00 0.00 C ATOM 444 CD1 TYR A 31 -12.361 7.020 2.498 1.00 0.00 C ATOM 445 CD2 TYR A 31 -10.452 6.375 1.224 1.00 0.00 C ATOM 446 CE1 TYR A 31 -11.761 6.544 3.647 1.00 0.00 C ATOM 447 CE2 TYR A 31 -9.845 5.894 2.368 1.00 0.00 C ATOM 448 CZ TYR A 31 -10.503 5.981 3.577 1.00 0.00 C ATOM 449 OH TYR A 31 -9.902 5.504 4.720 1.00 0.00 O ATOM 0 H TYR A 31 -14.933 8.353 0.017 1.00 0.00 H new ATOM 0 HA TYR A 31 -12.316 9.431 0.891 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -13.201 6.808 -0.259 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -11.660 7.438 -0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -13.347 7.458 2.556 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.933 6.306 0.279 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -12.273 6.612 4.595 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -8.861 5.452 2.316 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.401 4.729 5.053 1.00 0.00 H new ATOM 459 N GLN A 32 -13.791 9.437 -2.042 1.00 0.00 N ATOM 460 CA GLN A 32 -13.801 10.078 -3.352 1.00 0.00 C ATOM 461 C GLN A 32 -14.651 11.344 -3.333 1.00 0.00 C ATOM 462 O GLN A 32 -14.193 12.417 -3.727 1.00 0.00 O ATOM 463 CB GLN A 32 -14.330 9.110 -4.413 1.00 0.00 C ATOM 464 CG GLN A 32 -13.386 7.956 -4.708 1.00 0.00 C ATOM 465 CD GLN A 32 -12.150 8.394 -5.470 1.00 0.00 C ATOM 466 OE1 GLN A 32 -12.150 9.432 -6.131 1.00 0.00 O ATOM 467 NE2 GLN A 32 -11.088 7.602 -5.379 1.00 0.00 N ATOM 0 H GLN A 32 -14.600 8.845 -1.856 1.00 0.00 H new ATOM 0 HA GLN A 32 -12.776 10.354 -3.601 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -15.288 8.709 -4.082 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -14.516 9.661 -5.335 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -13.084 7.490 -3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -13.915 7.198 -5.285 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.133 6.751 -4.819 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -10.227 7.845 -5.869 1.00 0.00 H new ATOM 476 N HIS A 33 -15.891 11.212 -2.873 1.00 0.00 N ATOM 477 CA HIS A 33 -16.805 12.346 -2.802 1.00 0.00 C ATOM 478 C HIS A 33 -16.531 13.188 -1.560 1.00 0.00 C ATOM 479 O HIS A 33 -17.349 14.023 -1.171 1.00 0.00 O ATOM 480 CB HIS A 33 -18.255 11.860 -2.792 1.00 0.00 C ATOM 481 CG HIS A 33 -18.696 11.266 -4.095 1.00 0.00 C ATOM 482 ND1 HIS A 33 -18.807 11.999 -5.257 1.00 0.00 N ATOM 483 CD2 HIS A 33 -19.052 10.000 -4.415 1.00 0.00 C ATOM 484 CE1 HIS A 33 -19.215 11.210 -6.235 1.00 0.00 C ATOM 485 NE2 HIS A 33 -19.371 9.992 -5.750 1.00 0.00 N ATOM 0 H HIS A 33 -16.286 10.331 -2.544 1.00 0.00 H new ATOM 0 HA HIS A 33 -16.643 12.966 -3.683 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -18.375 11.117 -2.004 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.908 12.696 -2.544 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -19.080 9.154 -3.745 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -19.391 11.510 -7.257 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -19.679 9.177 -6.281 1.00 0.00 H new ATOM 579 N PHE A 39 -5.507 9.687 -2.406 1.00 0.00 N ATOM 580 CA PHE A 39 -4.718 8.683 -3.112 1.00 0.00 C ATOM 581 C PHE A 39 -4.256 7.586 -2.159 1.00 0.00 C ATOM 582 O PHE A 39 -3.556 7.851 -1.182 1.00 0.00 O ATOM 583 CB PHE A 39 -3.507 9.335 -3.783 1.00 0.00 C ATOM 584 CG PHE A 39 -3.802 9.882 -5.151 1.00 0.00 C ATOM 585 CD1 PHE A 39 -4.403 9.088 -6.114 1.00 0.00 C ATOM 586 CD2 PHE A 39 -3.478 11.190 -5.472 1.00 0.00 C ATOM 587 CE1 PHE A 39 -4.675 9.589 -7.374 1.00 0.00 C ATOM 588 CE2 PHE A 39 -3.749 11.697 -6.729 1.00 0.00 C ATOM 589 CZ PHE A 39 -4.347 10.895 -7.682 1.00 0.00 C ATOM 0 HA PHE A 39 -5.350 8.232 -3.877 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.141 10.142 -3.149 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.705 8.601 -3.859 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.662 8.066 -5.878 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.008 11.821 -4.732 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.143 8.960 -8.116 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -3.494 12.719 -6.966 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.558 11.288 -8.666 1.00 0.00 H new ATOM 599 N SER A 40 -4.653 6.351 -2.450 1.00 0.00 N ATOM 600 CA SER A 40 -4.284 5.213 -1.617 1.00 0.00 C ATOM 601 C SER A 40 -3.493 4.185 -2.421 1.00 0.00 C ATOM 602 O SER A 40 -3.635 4.091 -3.640 1.00 0.00 O ATOM 603 CB SER A 40 -5.535 4.561 -1.024 1.00 0.00 C ATOM 604 OG SER A 40 -5.201 3.707 0.057 1.00 0.00 O ATOM 0 H SER A 40 -5.230 6.113 -3.257 1.00 0.00 H new ATOM 0 HA SER A 40 -3.654 5.577 -0.806 1.00 0.00 H new ATOM 0 HB2 SER A 40 -6.224 5.333 -0.682 1.00 0.00 H new ATOM 0 HB3 SER A 40 -6.052 3.991 -1.796 1.00 0.00 H new ATOM 0 HG SER A 40 -5.155 4.230 0.885 1.00 0.00 H new ATOM 610 N CYS A 41 -2.659 3.416 -1.728 1.00 0.00 N ATOM 611 CA CYS A 41 -1.845 2.395 -2.375 1.00 0.00 C ATOM 612 C CYS A 41 -2.686 1.173 -2.732 1.00 0.00 C ATOM 613 O CYS A 41 -3.488 0.686 -1.935 1.00 0.00 O ATOM 614 CB CYS A 41 -0.687 1.983 -1.463 1.00 0.00 C ATOM 615 SG CYS A 41 0.487 0.821 -2.231 1.00 0.00 S ATOM 0 H CYS A 41 -2.530 3.481 -0.718 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.442 2.817 -3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.146 2.877 -1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.094 1.528 -0.560 1.00 0.00 H new ATOM 0 HG CYS A 41 1.332 0.402 -1.336 1.00 0.00 H new ATOM 620 N PRO A 42 -2.499 0.664 -3.959 1.00 0.00 N ATOM 621 CA PRO A 42 -3.231 -0.508 -4.449 1.00 0.00 C ATOM 622 C PRO A 42 -2.807 -1.792 -3.745 1.00 0.00 C ATOM 623 O PRO A 42 -3.630 -2.670 -3.489 1.00 0.00 O ATOM 624 CB PRO A 42 -2.858 -0.563 -5.933 1.00 0.00 C ATOM 625 CG PRO A 42 -1.539 0.123 -6.018 1.00 0.00 C ATOM 626 CD PRO A 42 -1.560 1.193 -4.961 1.00 0.00 C ATOM 0 HA PRO A 42 -4.303 -0.425 -4.267 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.793 -1.592 -6.287 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.605 -0.061 -6.548 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.722 -0.579 -5.847 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.387 0.555 -7.007 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.570 1.358 -4.536 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.897 2.148 -5.363 1.00 0.00 H new ATOM 634 N GLU A 43 -1.518 -1.894 -3.435 1.00 0.00 N ATOM 635 CA GLU A 43 -0.987 -3.073 -2.761 1.00 0.00 C ATOM 636 C GLU A 43 -1.601 -3.229 -1.373 1.00 0.00 C ATOM 637 O GLU A 43 -1.597 -2.307 -0.557 1.00 0.00 O ATOM 638 CB GLU A 43 0.537 -2.980 -2.649 1.00 0.00 C ATOM 639 CG GLU A 43 1.205 -4.306 -2.330 1.00 0.00 C ATOM 640 CD GLU A 43 2.698 -4.285 -2.595 1.00 0.00 C ATOM 641 OE1 GLU A 43 3.337 -3.249 -2.317 1.00 0.00 O ATOM 642 OE2 GLU A 43 3.228 -5.307 -3.080 1.00 0.00 O ATOM 0 H GLU A 43 -0.823 -1.176 -3.640 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.248 -3.949 -3.355 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.939 -2.596 -3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.793 -2.258 -1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.029 -4.555 -1.284 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.745 -5.093 -2.927 1.00 0.00 H new ATOM 649 N PRO A 44 -2.142 -4.425 -1.097 1.00 0.00 N ATOM 650 CA PRO A 44 -2.771 -4.731 0.191 1.00 0.00 C ATOM 651 C PRO A 44 -1.755 -4.820 1.325 1.00 0.00 C ATOM 652 O PRO A 44 -1.906 -4.169 2.359 1.00 0.00 O ATOM 653 CB PRO A 44 -3.426 -6.094 -0.048 1.00 0.00 C ATOM 654 CG PRO A 44 -2.629 -6.709 -1.147 1.00 0.00 C ATOM 655 CD PRO A 44 -2.182 -5.570 -2.022 1.00 0.00 C ATOM 0 HA PRO A 44 -3.472 -3.954 0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.400 -6.709 0.852 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.473 -5.986 -0.331 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -1.773 -7.255 -0.750 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.229 -7.423 -1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.205 -5.763 -2.465 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.877 -5.398 -2.844 1.00 0.00 H new ATOM 663 N ALA A 45 -0.720 -5.629 1.124 1.00 0.00 N ATOM 664 CA ALA A 45 0.321 -5.801 2.129 1.00 0.00 C ATOM 665 C ALA A 45 0.863 -4.454 2.594 1.00 0.00 C ATOM 666 O ALA A 45 1.132 -4.257 3.780 1.00 0.00 O ATOM 667 CB ALA A 45 1.448 -6.664 1.579 1.00 0.00 C ATOM 0 H ALA A 45 -0.580 -6.175 0.274 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.119 -6.303 2.990 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.219 -6.784 2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.055 -7.642 1.302 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.878 -6.184 0.700 1.00 0.00 H new ATOM 673 N CYS A 46 1.022 -3.529 1.653 1.00 0.00 N ATOM 674 CA CYS A 46 1.533 -2.200 1.966 1.00 0.00 C ATOM 675 C CYS A 46 0.476 -1.365 2.683 1.00 0.00 C ATOM 676 O CYS A 46 0.702 -0.876 3.789 1.00 0.00 O ATOM 677 CB CYS A 46 1.979 -1.488 0.687 1.00 0.00 C ATOM 678 SG CYS A 46 2.412 0.265 0.924 1.00 0.00 S ATOM 0 H CYS A 46 0.804 -3.676 0.667 1.00 0.00 H new ATOM 0 HA CYS A 46 2.391 -2.315 2.629 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.841 -2.012 0.274 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.181 -1.557 -0.052 1.00 0.00 H new ATOM 0 HG CYS A 46 3.096 0.685 -0.098 1.00 0.00 H new ATOM 683 N GLY A 47 -0.679 -1.207 2.044 1.00 0.00 N ATOM 684 CA GLY A 47 -1.754 -0.432 2.636 1.00 0.00 C ATOM 685 C GLY A 47 -1.285 0.919 3.140 1.00 0.00 C ATOM 686 O GLY A 47 -1.042 1.094 4.334 1.00 0.00 O ATOM 0 H GLY A 47 -0.890 -1.602 1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.543 -0.287 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.190 -0.993 3.462 1.00 0.00 H new ATOM 690 N LYS A 48 -1.156 1.876 2.228 1.00 0.00 N ATOM 691 CA LYS A 48 -0.712 3.219 2.585 1.00 0.00 C ATOM 692 C LYS A 48 -1.552 4.276 1.875 1.00 0.00 C ATOM 693 O LYS A 48 -1.690 4.254 0.652 1.00 0.00 O ATOM 694 CB LYS A 48 0.765 3.402 2.229 1.00 0.00 C ATOM 695 CG LYS A 48 1.716 2.824 3.264 1.00 0.00 C ATOM 696 CD LYS A 48 3.074 3.502 3.212 1.00 0.00 C ATOM 697 CE LYS A 48 3.067 4.824 3.964 1.00 0.00 C ATOM 698 NZ LYS A 48 3.425 4.649 5.398 1.00 0.00 N ATOM 0 H LYS A 48 -1.353 1.747 1.235 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.838 3.342 3.661 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.959 2.930 1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.973 4.465 2.111 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.287 2.942 4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.835 1.754 3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.828 2.842 3.641 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.356 3.675 2.173 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.771 5.512 3.495 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.079 5.279 3.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.409 5.573 5.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.739 4.013 5.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.378 4.239 5.470 1.00 0.00 H new ATOM 712 N SER A 49 -2.110 5.201 2.650 1.00 0.00 N ATOM 713 CA SER A 49 -2.938 6.265 2.095 1.00 0.00 C ATOM 714 C SER A 49 -2.207 7.603 2.144 1.00 0.00 C ATOM 715 O SER A 49 -1.241 7.769 2.889 1.00 0.00 O ATOM 716 CB SER A 49 -4.259 6.364 2.860 1.00 0.00 C ATOM 717 OG SER A 49 -5.125 5.295 2.523 1.00 0.00 O ATOM 0 H SER A 49 -2.004 5.235 3.664 1.00 0.00 H new ATOM 0 HA SER A 49 -3.148 6.023 1.053 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.063 6.353 3.932 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.744 7.314 2.634 1.00 0.00 H new ATOM 0 HG SER A 49 -5.961 5.381 3.026 1.00 0.00 H new ATOM 723 N PHE A 50 -2.675 8.556 1.344 1.00 0.00 N ATOM 724 CA PHE A 50 -2.066 9.880 1.294 1.00 0.00 C ATOM 725 C PHE A 50 -3.088 10.933 0.874 1.00 0.00 C ATOM 726 O PHE A 50 -4.174 10.604 0.399 1.00 0.00 O ATOM 727 CB PHE A 50 -0.883 9.885 0.324 1.00 0.00 C ATOM 728 CG PHE A 50 0.066 8.740 0.531 1.00 0.00 C ATOM 729 CD1 PHE A 50 1.125 8.852 1.418 1.00 0.00 C ATOM 730 CD2 PHE A 50 -0.100 7.551 -0.161 1.00 0.00 C ATOM 731 CE1 PHE A 50 2.001 7.801 1.609 1.00 0.00 C ATOM 732 CE2 PHE A 50 0.773 6.496 0.027 1.00 0.00 C ATOM 733 CZ PHE A 50 1.824 6.620 0.914 1.00 0.00 C ATOM 0 H PHE A 50 -3.474 8.436 0.722 1.00 0.00 H new ATOM 0 HA PHE A 50 -1.707 10.125 2.294 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.261 9.853 -0.698 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.338 10.823 0.433 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.267 9.772 1.966 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.921 7.447 -0.855 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.824 7.902 2.301 1.00 0.00 H new ATOM 0 HE2 PHE A 50 0.633 5.575 -0.520 1.00 0.00 H new ATOM 0 HZ PHE A 50 2.506 5.796 1.064 1.00 0.00 H new ATOM 743 N ASN A 51 -2.731 12.200 1.054 1.00 0.00 N ATOM 744 CA ASN A 51 -3.616 13.302 0.694 1.00 0.00 C ATOM 745 C ASN A 51 -3.426 13.699 -0.767 1.00 0.00 C ATOM 746 O ASN A 51 -4.375 13.695 -1.551 1.00 0.00 O ATOM 747 CB ASN A 51 -3.357 14.508 1.600 1.00 0.00 C ATOM 748 CG ASN A 51 -4.448 15.556 1.493 1.00 0.00 C ATOM 749 OD1 ASN A 51 -4.576 16.159 0.317 1.00 0.00 O flip ATOM 750 ND2 ASN A 51 -5.167 15.819 2.457 1.00 0.00 N flip ATOM 0 H ASN A 51 -1.835 12.489 1.447 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.645 12.968 0.830 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -3.280 14.172 2.634 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -2.399 14.957 1.338 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -5.032 15.330 3.342 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -5.897 16.526 2.371 1.00 0.00 H new ATOM 757 N PHE A 52 -2.193 14.040 -1.126 1.00 0.00 N ATOM 758 CA PHE A 52 -1.877 14.439 -2.492 1.00 0.00 C ATOM 759 C PHE A 52 -1.062 13.361 -3.200 1.00 0.00 C ATOM 760 O PHE A 52 -0.529 12.452 -2.564 1.00 0.00 O ATOM 761 CB PHE A 52 -1.106 15.761 -2.494 1.00 0.00 C ATOM 762 CG PHE A 52 -1.978 16.964 -2.276 1.00 0.00 C ATOM 763 CD1 PHE A 52 -2.743 17.478 -3.310 1.00 0.00 C ATOM 764 CD2 PHE A 52 -2.031 17.581 -1.036 1.00 0.00 C ATOM 765 CE1 PHE A 52 -3.547 18.585 -3.112 1.00 0.00 C ATOM 766 CE2 PHE A 52 -2.833 18.688 -0.832 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.591 19.192 -1.871 1.00 0.00 C ATOM 0 H PHE A 52 -1.396 14.048 -0.489 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.815 14.572 -3.031 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.344 15.729 -1.716 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.585 15.867 -3.446 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -2.711 17.009 -4.282 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.439 17.193 -0.220 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -4.140 18.975 -3.926 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -2.867 19.159 0.139 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.217 20.058 -1.714 1.00 0.00 H new ATOM 777 N LYS A 53 -0.971 13.468 -4.521 1.00 0.00 N ATOM 778 CA LYS A 53 -0.222 12.504 -5.317 1.00 0.00 C ATOM 779 C LYS A 53 1.274 12.610 -5.036 1.00 0.00 C ATOM 780 O LYS A 53 1.968 11.600 -4.922 1.00 0.00 O ATOM 781 CB LYS A 53 -0.488 12.726 -6.808 1.00 0.00 C ATOM 782 CG LYS A 53 0.437 11.933 -7.716 1.00 0.00 C ATOM 783 CD LYS A 53 0.075 10.458 -7.729 1.00 0.00 C ATOM 784 CE LYS A 53 -1.211 10.206 -8.501 1.00 0.00 C ATOM 785 NZ LYS A 53 -1.353 8.777 -8.893 1.00 0.00 N ATOM 0 H LYS A 53 -1.407 14.214 -5.063 1.00 0.00 H new ATOM 0 HA LYS A 53 -0.556 11.504 -5.039 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.520 12.455 -7.029 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.382 13.787 -7.033 1.00 0.00 H new ATOM 0 HG2 LYS A 53 0.383 12.331 -8.729 1.00 0.00 H new ATOM 0 HG3 LYS A 53 1.467 12.053 -7.381 1.00 0.00 H new ATOM 0 HD2 LYS A 53 0.888 9.887 -8.178 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -0.038 10.101 -6.705 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.064 10.501 -7.891 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -1.226 10.831 -9.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -1.950 8.708 -9.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.414 8.378 -9.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.794 8.246 -8.115 1.00 0.00 H new ATOM 799 N LYS A 54 1.763 13.840 -4.922 1.00 0.00 N ATOM 800 CA LYS A 54 3.176 14.080 -4.650 1.00 0.00 C ATOM 801 C LYS A 54 3.708 13.086 -3.623 1.00 0.00 C ATOM 802 O LYS A 54 4.756 12.470 -3.826 1.00 0.00 O ATOM 803 CB LYS A 54 3.384 15.510 -4.147 1.00 0.00 C ATOM 804 CG LYS A 54 2.587 15.837 -2.896 1.00 0.00 C ATOM 805 CD LYS A 54 2.530 17.334 -2.646 1.00 0.00 C ATOM 806 CE LYS A 54 3.713 17.807 -1.816 1.00 0.00 C ATOM 807 NZ LYS A 54 3.380 19.016 -1.013 1.00 0.00 N ATOM 0 H LYS A 54 1.202 14.687 -5.014 1.00 0.00 H new ATOM 0 HA LYS A 54 3.728 13.945 -5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 54 4.444 15.664 -3.943 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.107 16.208 -4.937 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.575 15.445 -2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.038 15.341 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.519 17.863 -3.599 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.601 17.583 -2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.033 17.006 -1.150 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.553 18.029 -2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.212 19.307 -0.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.099 19.789 -1.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.595 18.798 -0.366 1.00 0.00 H new ATOM 821 N HIS A 55 2.981 12.933 -2.521 1.00 0.00 N ATOM 822 CA HIS A 55 3.380 12.011 -1.464 1.00 0.00 C ATOM 823 C HIS A 55 3.352 10.569 -1.961 1.00 0.00 C ATOM 824 O HIS A 55 4.217 9.764 -1.613 1.00 0.00 O ATOM 825 CB HIS A 55 2.460 12.163 -0.252 1.00 0.00 C ATOM 826 CG HIS A 55 2.692 13.425 0.521 1.00 0.00 C ATOM 827 ND1 HIS A 55 1.670 14.168 1.072 1.00 0.00 N ATOM 828 CD2 HIS A 55 3.838 14.072 0.836 1.00 0.00 C ATOM 829 CE1 HIS A 55 2.178 15.220 1.691 1.00 0.00 C ATOM 830 NE2 HIS A 55 3.492 15.184 1.563 1.00 0.00 N ATOM 0 H HIS A 55 2.113 13.436 -2.337 1.00 0.00 H new ATOM 0 HA HIS A 55 4.401 12.255 -1.169 1.00 0.00 H new ATOM 0 HB2 HIS A 55 1.423 12.137 -0.588 1.00 0.00 H new ATOM 0 HB3 HIS A 55 2.602 11.309 0.411 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.839 13.770 0.566 1.00 0.00 H new ATOM 0 HE1 HIS A 55 1.614 15.979 2.213 1.00 0.00 H new ATOM 0 HE2 HIS A 55 4.144 15.871 1.943 1.00 0.00 H new ATOM 838 N LEU A 56 2.352 10.248 -2.774 1.00 0.00 N ATOM 839 CA LEU A 56 2.210 8.902 -3.319 1.00 0.00 C ATOM 840 C LEU A 56 3.380 8.559 -4.235 1.00 0.00 C ATOM 841 O LEU A 56 3.836 7.416 -4.277 1.00 0.00 O ATOM 842 CB LEU A 56 0.893 8.777 -4.087 1.00 0.00 C ATOM 843 CG LEU A 56 0.730 7.518 -4.939 1.00 0.00 C ATOM 844 CD1 LEU A 56 0.674 6.280 -4.058 1.00 0.00 C ATOM 845 CD2 LEU A 56 -0.519 7.617 -5.803 1.00 0.00 C ATOM 0 H LEU A 56 1.627 10.901 -3.071 1.00 0.00 H new ATOM 0 HA LEU A 56 2.206 8.199 -2.486 1.00 0.00 H new ATOM 0 HB2 LEU A 56 0.073 8.815 -3.370 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.790 9.647 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 56 1.596 7.432 -5.595 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.558 5.394 -4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.597 6.200 -3.483 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.173 6.357 -3.376 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.619 6.712 -6.403 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.395 7.728 -5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -0.438 8.482 -6.462 1.00 0.00 H new ATOM 857 N LYS A 57 3.865 9.557 -4.966 1.00 0.00 N ATOM 858 CA LYS A 57 4.984 9.364 -5.880 1.00 0.00 C ATOM 859 C LYS A 57 6.226 8.897 -5.127 1.00 0.00 C ATOM 860 O LYS A 57 6.748 7.812 -5.385 1.00 0.00 O ATOM 861 CB LYS A 57 5.288 10.663 -6.629 1.00 0.00 C ATOM 862 CG LYS A 57 5.918 10.445 -7.994 1.00 0.00 C ATOM 863 CD LYS A 57 4.870 10.131 -9.048 1.00 0.00 C ATOM 864 CE LYS A 57 5.496 9.961 -10.424 1.00 0.00 C ATOM 865 NZ LYS A 57 5.980 8.570 -10.644 1.00 0.00 N ATOM 0 H LYS A 57 3.500 10.509 -4.943 1.00 0.00 H new ATOM 0 HA LYS A 57 4.705 8.594 -6.599 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.363 11.227 -6.751 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.957 11.274 -6.023 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.473 11.336 -8.286 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.636 9.626 -7.938 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.339 9.220 -8.774 1.00 0.00 H new ATOM 0 HD3 LYS A 57 4.132 10.933 -9.079 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.764 10.217 -11.190 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.328 10.657 -10.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.400 8.494 -11.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.697 8.335 -9.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.182 7.908 -10.565 1.00 0.00 H new ATOM 879 N GLU A 58 6.693 9.722 -4.195 1.00 0.00 N ATOM 880 CA GLU A 58 7.873 9.391 -3.405 1.00 0.00 C ATOM 881 C GLU A 58 7.726 8.018 -2.755 1.00 0.00 C ATOM 882 O GLU A 58 8.717 7.360 -2.438 1.00 0.00 O ATOM 883 CB GLU A 58 8.109 10.454 -2.329 1.00 0.00 C ATOM 884 CG GLU A 58 7.153 10.351 -1.152 1.00 0.00 C ATOM 885 CD GLU A 58 7.704 10.997 0.104 1.00 0.00 C ATOM 886 OE1 GLU A 58 8.943 11.081 0.235 1.00 0.00 O ATOM 887 OE2 GLU A 58 6.895 11.418 0.957 1.00 0.00 O ATOM 0 H GLU A 58 6.273 10.623 -3.969 1.00 0.00 H new ATOM 0 HA GLU A 58 8.732 9.366 -4.076 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.132 10.368 -1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.013 11.442 -2.779 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.207 10.824 -1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.940 9.301 -0.953 1.00 0.00 H new ATOM 894 N HIS A 59 6.482 7.593 -2.559 1.00 0.00 N ATOM 895 CA HIS A 59 6.204 6.299 -1.947 1.00 0.00 C ATOM 896 C HIS A 59 6.181 5.194 -2.999 1.00 0.00 C ATOM 897 O HIS A 59 6.504 4.042 -2.711 1.00 0.00 O ATOM 898 CB HIS A 59 4.868 6.339 -1.204 1.00 0.00 C ATOM 899 CG HIS A 59 4.270 4.985 -0.974 1.00 0.00 C ATOM 900 ND1 HIS A 59 3.192 4.387 -1.534 1.00 0.00 N flip ATOM 901 CD2 HIS A 59 4.784 4.078 -0.073 1.00 0.00 C flip ATOM 902 CE1 HIS A 59 3.077 3.142 -0.967 1.00 0.00 C flip ATOM 903 NE2 HIS A 59 4.050 2.979 -0.089 1.00 0.00 N flip ATOM 0 H HIS A 59 5.651 8.126 -2.815 1.00 0.00 H new ATOM 0 HA HIS A 59 7.001 6.083 -1.235 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.011 6.832 -0.242 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.164 6.947 -1.772 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.652 4.240 0.549 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.314 2.414 -1.201 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.208 2.147 0.480 1.00 0.00 H new ATOM 911 N MET A 60 5.796 5.554 -4.220 1.00 0.00 N ATOM 912 CA MET A 60 5.731 4.592 -5.314 1.00 0.00 C ATOM 913 C MET A 60 7.126 4.105 -5.693 1.00 0.00 C ATOM 914 O MET A 60 7.361 2.904 -5.826 1.00 0.00 O ATOM 915 CB MET A 60 5.049 5.219 -6.532 1.00 0.00 C ATOM 916 CG MET A 60 3.536 5.074 -6.522 1.00 0.00 C ATOM 917 SD MET A 60 2.829 5.061 -8.181 1.00 0.00 S ATOM 918 CE MET A 60 1.599 3.770 -8.014 1.00 0.00 C ATOM 0 H MET A 60 5.525 6.503 -4.476 1.00 0.00 H new ATOM 0 HA MET A 60 5.145 3.736 -4.978 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.304 6.278 -6.576 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.444 4.758 -7.437 1.00 0.00 H new ATOM 0 HG2 MET A 60 3.267 4.151 -6.009 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.100 5.894 -5.952 1.00 0.00 H new ATOM 0 HE1 MET A 60 1.075 3.642 -8.961 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.088 2.835 -7.741 1.00 0.00 H new ATOM 0 HE3 MET A 60 0.885 4.046 -7.238 1.00 0.00 H new ATOM 928 N LYS A 61 8.050 5.045 -5.866 1.00 0.00 N ATOM 929 CA LYS A 61 9.422 4.712 -6.229 1.00 0.00 C ATOM 930 C LYS A 61 10.023 3.723 -5.235 1.00 0.00 C ATOM 931 O LYS A 61 10.836 2.874 -5.603 1.00 0.00 O ATOM 932 CB LYS A 61 10.278 5.979 -6.284 1.00 0.00 C ATOM 933 CG LYS A 61 10.405 6.687 -4.946 1.00 0.00 C ATOM 934 CD LYS A 61 11.606 7.617 -4.919 1.00 0.00 C ATOM 935 CE LYS A 61 11.312 8.928 -5.633 1.00 0.00 C ATOM 936 NZ LYS A 61 12.519 9.796 -5.716 1.00 0.00 N ATOM 0 H LYS A 61 7.873 6.044 -5.760 1.00 0.00 H new ATOM 0 HA LYS A 61 9.408 4.247 -7.215 1.00 0.00 H new ATOM 0 HB2 LYS A 61 11.274 5.719 -6.644 1.00 0.00 H new ATOM 0 HB3 LYS A 61 9.846 6.668 -7.010 1.00 0.00 H new ATOM 0 HG2 LYS A 61 9.498 7.257 -4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 61 10.498 5.948 -4.150 1.00 0.00 H new ATOM 0 HD2 LYS A 61 11.888 7.819 -3.886 1.00 0.00 H new ATOM 0 HD3 LYS A 61 12.458 7.127 -5.391 1.00 0.00 H new ATOM 0 HE2 LYS A 61 10.944 8.720 -6.638 1.00 0.00 H new ATOM 0 HE3 LYS A 61 10.518 9.458 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 12.278 10.679 -6.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 12.855 10.016 -4.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 13.268 9.300 -6.240 1.00 0.00 H new ATOM 950 N LEU A 62 9.617 3.837 -3.975 1.00 0.00 N ATOM 951 CA LEU A 62 10.114 2.952 -2.928 1.00 0.00 C ATOM 952 C LEU A 62 9.758 1.499 -3.228 1.00 0.00 C ATOM 953 O LEU A 62 10.426 0.576 -2.762 1.00 0.00 O ATOM 954 CB LEU A 62 9.538 3.361 -1.571 1.00 0.00 C ATOM 955 CG LEU A 62 10.086 4.657 -0.972 1.00 0.00 C ATOM 956 CD1 LEU A 62 9.171 5.163 0.132 1.00 0.00 C ATOM 957 CD2 LEU A 62 11.497 4.445 -0.443 1.00 0.00 C ATOM 0 H LEU A 62 8.945 4.534 -3.654 1.00 0.00 H new ATOM 0 HA LEU A 62 11.200 3.041 -2.896 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.457 3.460 -1.672 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.719 2.552 -0.863 1.00 0.00 H new ATOM 0 HG LEU A 62 10.124 5.411 -1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 62 9.577 6.086 0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.179 5.354 -0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.100 4.412 0.919 1.00 0.00 H new ATOM 0 HD21 LEU A 62 11.871 5.378 -0.020 1.00 0.00 H new ATOM 0 HD22 LEU A 62 11.484 3.676 0.329 1.00 0.00 H new ATOM 0 HD23 LEU A 62 12.148 4.129 -1.259 1.00 0.00 H new ATOM 969 N HIS A 63 8.701 1.305 -4.010 1.00 0.00 N ATOM 970 CA HIS A 63 8.257 -0.036 -4.375 1.00 0.00 C ATOM 971 C HIS A 63 9.132 -0.616 -5.482 1.00 0.00 C ATOM 972 O HIS A 63 8.885 -1.719 -5.969 1.00 0.00 O ATOM 973 CB HIS A 63 6.796 -0.007 -4.826 1.00 0.00 C ATOM 974 CG HIS A 63 5.821 0.084 -3.693 1.00 0.00 C ATOM 975 ND1 HIS A 63 5.989 -0.587 -2.500 1.00 0.00 N ATOM 976 CD2 HIS A 63 4.662 0.773 -3.575 1.00 0.00 C ATOM 977 CE1 HIS A 63 4.975 -0.315 -1.698 1.00 0.00 C ATOM 978 NE2 HIS A 63 4.156 0.508 -2.327 1.00 0.00 N ATOM 0 H HIS A 63 8.136 2.058 -4.403 1.00 0.00 H new ATOM 0 HA HIS A 63 8.345 -0.673 -3.495 1.00 0.00 H new ATOM 0 HB2 HIS A 63 6.647 0.843 -5.492 1.00 0.00 H new ATOM 0 HB3 HIS A 63 6.585 -0.906 -5.405 1.00 0.00 H new ATOM 0 HD1 HIS A 63 6.774 -1.198 -2.272 1.00 0.00 H new ATOM 0 HD2 HIS A 63 4.218 1.412 -4.324 1.00 0.00 H new ATOM 0 HE1 HIS A 63 4.839 -0.700 -0.698 1.00 0.00 H new