USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 432 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 23 ASN : amide:sc= -6.29! C(o=-6.2!,f=-8.7!) USER MOD Set 1.2: A 47 THR OG1 : rot 60:sc= 0.108 USER MOD Set 2.1: A 44 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 55 SER OG : rot -137:sc= -0.821! USER MOD Set 3.1: A 2 SER OG : rot 90:sc= 0.276 USER MOD Set 3.2: A 3 HIS :FLIP no HD1:sc= -0.0821 F(o=-2.7!,f=0.19) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 33:sc= 0.28 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.358 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0823 X(o=-0.082,f=-0.43) USER MOD Single : A 33 THR OG1 : rot 6:sc= -1.59! USER MOD Single : A 40 SER OG : rot 172:sc= 1.14 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.492 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.0456) USER MOD Single : A 51 HIS : no HD1:sc= -1.83! C(o=-1.8!,f=-1.9!) USER MOD Single : A 52 THR OG1 : rot 140:sc= -0.891! USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.873 -11.074 -20.611 1.00 0.00 N ATOM 2 CA GLY A 1 -1.566 -12.394 -20.579 1.00 0.00 C ATOM 3 C GLY A 1 -2.457 -12.472 -19.339 1.00 0.00 C ATOM 4 O GLY A 1 -3.653 -12.671 -19.432 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.267 -11.021 -21.454 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.580 -10.312 -20.644 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.289 -10.968 -19.757 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.166 -12.524 -21.480 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.834 -13.201 -20.565 1.00 0.00 H new ATOM 10 N SER A 2 -1.886 -12.320 -18.175 1.00 0.00 N ATOM 11 CA SER A 2 -2.702 -12.387 -16.928 1.00 0.00 C ATOM 12 C SER A 2 -3.641 -11.182 -16.845 1.00 0.00 C ATOM 13 O SER A 2 -4.846 -11.324 -16.783 1.00 0.00 O ATOM 14 CB SER A 2 -1.686 -12.352 -15.788 1.00 0.00 C ATOM 15 OG SER A 2 -0.783 -11.274 -15.997 1.00 0.00 O ATOM 0 H SER A 2 -0.890 -12.152 -18.033 1.00 0.00 H new ATOM 0 HA SER A 2 -3.326 -13.280 -16.891 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.198 -12.233 -14.833 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.141 -13.295 -15.742 1.00 0.00 H new ATOM 0 HG SER A 2 -1.129 -10.468 -15.561 1.00 0.00 H new ATOM 21 N HIS A 3 -3.101 -9.994 -16.843 1.00 0.00 N ATOM 22 CA HIS A 3 -3.967 -8.783 -16.763 1.00 0.00 C ATOM 23 C HIS A 3 -3.270 -7.587 -17.420 1.00 0.00 C ATOM 24 O HIS A 3 -2.243 -7.726 -18.053 1.00 0.00 O ATOM 25 CB HIS A 3 -4.164 -8.535 -15.269 1.00 0.00 C ATOM 26 CG HIS A 3 -2.828 -8.539 -14.577 1.00 0.00 C ATOM 27 ND1 HIS A 3 -1.545 -8.468 -15.061 1.00 0.00 N flip ATOM 28 CD2 HIS A 3 -2.709 -8.625 -13.199 1.00 0.00 C flip ATOM 29 CE1 HIS A 3 -0.642 -8.509 -14.002 1.00 0.00 C flip ATOM 30 NE2 HIS A 3 -1.397 -8.602 -12.904 1.00 0.00 N flip ATOM 0 H HIS A 3 -2.099 -9.809 -16.893 1.00 0.00 H new ATOM 0 HA HIS A 3 -4.916 -8.920 -17.282 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.664 -7.579 -15.111 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.808 -9.305 -14.844 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.521 -8.697 -12.491 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.436 -8.473 -14.057 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.024 -8.650 -11.956 1.00 0.00 H new ATOM 38 N MET A 4 -3.822 -6.414 -17.272 1.00 0.00 N ATOM 39 CA MET A 4 -3.194 -5.210 -17.884 1.00 0.00 C ATOM 40 C MET A 4 -2.331 -4.482 -16.849 1.00 0.00 C ATOM 41 O MET A 4 -2.278 -4.859 -15.696 1.00 0.00 O ATOM 42 CB MET A 4 -4.368 -4.329 -18.317 1.00 0.00 C ATOM 43 CG MET A 4 -4.076 -3.730 -19.694 1.00 0.00 C ATOM 44 SD MET A 4 -4.796 -2.073 -19.797 1.00 0.00 S ATOM 45 CE MET A 4 -4.711 -1.901 -21.595 1.00 0.00 C ATOM 0 H MET A 4 -4.682 -6.238 -16.753 1.00 0.00 H new ATOM 0 HA MET A 4 -2.543 -5.463 -18.721 1.00 0.00 H new ATOM 0 HB2 MET A 4 -5.285 -4.918 -18.352 1.00 0.00 H new ATOM 0 HB3 MET A 4 -4.527 -3.534 -17.589 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.000 -3.681 -19.860 1.00 0.00 H new ATOM 0 HG3 MET A 4 -4.491 -4.367 -20.475 1.00 0.00 H new ATOM 0 HE1 MET A 4 -5.112 -0.930 -21.887 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.673 -1.977 -21.919 1.00 0.00 H new ATOM 0 HE3 MET A 4 -5.297 -2.692 -22.064 1.00 0.00 H new ATOM 55 N GLU A 5 -1.654 -3.440 -17.253 1.00 0.00 N ATOM 56 CA GLU A 5 -0.797 -2.690 -16.292 1.00 0.00 C ATOM 57 C GLU A 5 -1.661 -1.787 -15.407 1.00 0.00 C ATOM 58 O GLU A 5 -2.854 -1.979 -15.284 1.00 0.00 O ATOM 59 CB GLU A 5 0.138 -1.850 -17.163 1.00 0.00 C ATOM 60 CG GLU A 5 1.589 -2.254 -16.894 1.00 0.00 C ATOM 61 CD GLU A 5 1.913 -2.044 -15.414 1.00 0.00 C ATOM 62 OE1 GLU A 5 1.603 -0.980 -14.905 1.00 0.00 O ATOM 63 OE2 GLU A 5 2.467 -2.952 -14.815 1.00 0.00 O ATOM 0 H GLU A 5 -1.658 -3.077 -18.206 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.245 -3.354 -15.627 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.101 -1.995 -18.216 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.001 -0.791 -16.947 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.743 -3.298 -17.166 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.263 -1.661 -17.512 1.00 0.00 H new ATOM 70 N GLN A 6 -1.067 -0.802 -14.790 1.00 0.00 N ATOM 71 CA GLN A 6 -1.851 0.113 -13.913 1.00 0.00 C ATOM 72 C GLN A 6 -2.706 1.059 -14.762 1.00 0.00 C ATOM 73 O GLN A 6 -2.446 1.267 -15.931 1.00 0.00 O ATOM 74 CB GLN A 6 -0.805 0.901 -13.126 1.00 0.00 C ATOM 75 CG GLN A 6 -0.060 -0.042 -12.178 1.00 0.00 C ATOM 76 CD GLN A 6 -0.454 0.267 -10.732 1.00 0.00 C ATOM 77 OE1 GLN A 6 0.356 0.733 -9.956 1.00 0.00 O ATOM 78 NE2 GLN A 6 -1.674 0.029 -10.335 1.00 0.00 N ATOM 0 H GLN A 6 -0.071 -0.591 -14.856 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.532 -0.429 -13.258 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.102 1.376 -13.810 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.286 1.698 -12.559 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -0.299 -1.078 -12.417 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.016 0.074 -12.305 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.355 -0.362 -10.986 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.947 0.234 -9.374 1.00 0.00 H new ATOM 87 N ASP A 7 -3.723 1.631 -14.181 1.00 0.00 N ATOM 88 CA ASP A 7 -4.596 2.562 -14.949 1.00 0.00 C ATOM 89 C ASP A 7 -4.822 3.849 -14.152 1.00 0.00 C ATOM 90 O ASP A 7 -4.873 3.837 -12.938 1.00 0.00 O ATOM 91 CB ASP A 7 -5.913 1.807 -15.136 1.00 0.00 C ATOM 92 CG ASP A 7 -6.319 1.154 -13.812 1.00 0.00 C ATOM 93 OD1 ASP A 7 -5.631 0.241 -13.389 1.00 0.00 O ATOM 94 OD2 ASP A 7 -7.311 1.581 -13.244 1.00 0.00 O ATOM 0 H ASP A 7 -3.988 1.494 -13.206 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.155 2.852 -15.903 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.693 2.491 -15.470 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.802 1.047 -15.910 1.00 0.00 H new ATOM 99 N LEU A 8 -4.954 4.959 -14.823 1.00 0.00 N ATOM 100 CA LEU A 8 -5.172 6.244 -14.098 1.00 0.00 C ATOM 101 C LEU A 8 -6.591 6.763 -14.347 1.00 0.00 C ATOM 102 O LEU A 8 -7.047 7.684 -13.698 1.00 0.00 O ATOM 103 CB LEU A 8 -4.140 7.206 -14.687 1.00 0.00 C ATOM 104 CG LEU A 8 -3.704 8.205 -13.615 1.00 0.00 C ATOM 105 CD1 LEU A 8 -2.241 7.951 -13.244 1.00 0.00 C ATOM 106 CD2 LEU A 8 -3.850 9.628 -14.160 1.00 0.00 C ATOM 0 H LEU A 8 -4.921 5.033 -15.840 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.062 6.133 -13.019 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.277 6.650 -15.054 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.565 7.734 -15.540 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.329 8.085 -12.730 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.930 8.663 -12.480 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.134 6.937 -12.860 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.615 8.072 -14.128 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.540 10.343 -13.398 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.223 9.745 -15.044 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.891 9.810 -14.427 1.00 0.00 H new ATOM 118 N LYS A 9 -7.291 6.181 -15.281 1.00 0.00 N ATOM 119 CA LYS A 9 -8.678 6.643 -15.568 1.00 0.00 C ATOM 120 C LYS A 9 -9.564 6.459 -14.332 1.00 0.00 C ATOM 121 O LYS A 9 -10.332 7.330 -13.972 1.00 0.00 O ATOM 122 CB LYS A 9 -9.162 5.755 -16.716 1.00 0.00 C ATOM 123 CG LYS A 9 -10.048 6.576 -17.656 1.00 0.00 C ATOM 124 CD LYS A 9 -10.518 5.695 -18.817 1.00 0.00 C ATOM 125 CE LYS A 9 -9.422 5.628 -19.884 1.00 0.00 C ATOM 126 NZ LYS A 9 -9.803 4.482 -20.755 1.00 0.00 N ATOM 0 H LYS A 9 -6.963 5.406 -15.857 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.716 7.701 -15.829 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.310 5.351 -17.262 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.720 4.905 -16.323 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.908 6.968 -17.112 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.494 7.434 -18.038 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.751 4.693 -18.456 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.434 6.100 -19.247 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.368 6.556 -20.453 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.442 5.473 -19.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.098 4.372 -21.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.840 3.612 -20.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.737 4.661 -21.175 1.00 0.00 H new ATOM 140 N THR A 10 -9.462 5.334 -13.678 1.00 0.00 N ATOM 141 CA THR A 10 -10.296 5.095 -12.465 1.00 0.00 C ATOM 142 C THR A 10 -9.409 4.686 -11.288 1.00 0.00 C ATOM 143 O THR A 10 -8.552 3.832 -11.410 1.00 0.00 O ATOM 144 CB THR A 10 -11.237 3.953 -12.851 1.00 0.00 C ATOM 145 OG1 THR A 10 -10.477 2.778 -13.102 1.00 0.00 O ATOM 146 CG2 THR A 10 -12.016 4.339 -14.108 1.00 0.00 C ATOM 0 H THR A 10 -8.837 4.569 -13.931 1.00 0.00 H new ATOM 0 HA THR A 10 -10.843 5.986 -12.156 1.00 0.00 H new ATOM 0 HB THR A 10 -11.936 3.764 -12.036 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.688 2.768 -12.521 1.00 0.00 H new ATOM 0 HG21 THR A 10 -12.687 3.526 -14.384 1.00 0.00 H new ATOM 0 HG22 THR A 10 -12.598 5.240 -13.913 1.00 0.00 H new ATOM 0 HG23 THR A 10 -11.319 4.527 -14.925 1.00 0.00 H new ATOM 154 N LEU A 11 -9.605 5.289 -10.147 1.00 0.00 N ATOM 155 CA LEU A 11 -8.771 4.936 -8.963 1.00 0.00 C ATOM 156 C LEU A 11 -9.231 5.731 -7.735 1.00 0.00 C ATOM 157 O LEU A 11 -8.897 6.891 -7.596 1.00 0.00 O ATOM 158 CB LEU A 11 -7.347 5.334 -9.350 1.00 0.00 C ATOM 159 CG LEU A 11 -6.369 4.266 -8.861 1.00 0.00 C ATOM 160 CD1 LEU A 11 -6.596 4.011 -7.370 1.00 0.00 C ATOM 161 CD2 LEU A 11 -6.601 2.969 -9.639 1.00 0.00 C ATOM 0 H LEU A 11 -10.307 6.011 -9.984 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.846 3.879 -8.706 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.270 5.445 -10.432 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.096 6.300 -8.912 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.347 4.609 -9.020 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.899 3.249 -7.021 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.433 4.934 -6.814 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.618 3.667 -7.211 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.904 2.206 -9.291 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.623 2.626 -9.479 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.441 3.149 -10.702 1.00 0.00 H new ATOM 173 N PRO A 12 -9.984 5.086 -6.877 1.00 0.00 N ATOM 174 CA PRO A 12 -10.481 5.756 -5.653 1.00 0.00 C ATOM 175 C PRO A 12 -9.304 6.237 -4.801 1.00 0.00 C ATOM 176 O PRO A 12 -8.192 5.769 -4.943 1.00 0.00 O ATOM 177 CB PRO A 12 -11.262 4.641 -4.951 1.00 0.00 C ATOM 178 CG PRO A 12 -11.185 3.365 -5.813 1.00 0.00 C ATOM 179 CD PRO A 12 -10.373 3.670 -7.078 1.00 0.00 C ATOM 0 HA PRO A 12 -11.088 6.640 -5.846 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.846 4.454 -3.961 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.301 4.939 -4.809 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.717 2.557 -5.250 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.187 3.029 -6.080 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.503 3.019 -7.168 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.966 3.537 -7.983 1.00 0.00 H new ATOM 187 N THR A 13 -9.534 7.175 -3.923 1.00 0.00 N ATOM 188 CA THR A 13 -8.417 7.685 -3.078 1.00 0.00 C ATOM 189 C THR A 13 -8.794 7.635 -1.597 1.00 0.00 C ATOM 190 O THR A 13 -9.954 7.595 -1.237 1.00 0.00 O ATOM 191 CB THR A 13 -8.211 9.132 -3.524 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.440 9.837 -3.424 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.723 9.155 -4.971 1.00 0.00 C ATOM 0 H THR A 13 -10.442 7.608 -3.755 1.00 0.00 H new ATOM 0 HA THR A 13 -7.514 7.085 -3.193 1.00 0.00 H new ATOM 0 HB THR A 13 -7.467 9.608 -2.885 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.308 10.766 -3.708 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.576 10.187 -5.289 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.779 8.615 -5.045 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.465 8.680 -5.613 1.00 0.00 H new ATOM 201 N THR A 14 -7.815 7.650 -0.736 1.00 0.00 N ATOM 202 CA THR A 14 -8.099 7.615 0.726 1.00 0.00 C ATOM 203 C THR A 14 -7.390 8.783 1.414 1.00 0.00 C ATOM 204 O THR A 14 -6.419 9.310 0.912 1.00 0.00 O ATOM 205 CB THR A 14 -7.532 6.279 1.212 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.948 6.051 2.552 1.00 0.00 O ATOM 207 CG2 THR A 14 -6.004 6.317 1.149 1.00 0.00 C ATOM 0 H THR A 14 -6.826 7.685 -0.983 1.00 0.00 H new ATOM 0 HA THR A 14 -9.162 7.704 0.948 1.00 0.00 H new ATOM 0 HB THR A 14 -7.898 5.474 0.575 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.588 5.195 2.865 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.602 5.365 1.495 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.686 6.493 0.121 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.633 7.121 1.786 1.00 0.00 H new ATOM 215 N LYS A 15 -7.863 9.192 2.558 1.00 0.00 N ATOM 216 CA LYS A 15 -7.203 10.327 3.261 1.00 0.00 C ATOM 217 C LYS A 15 -5.953 9.835 3.994 1.00 0.00 C ATOM 218 O LYS A 15 -6.028 9.079 4.941 1.00 0.00 O ATOM 219 CB LYS A 15 -8.243 10.845 4.255 1.00 0.00 C ATOM 220 CG LYS A 15 -9.283 11.689 3.515 1.00 0.00 C ATOM 221 CD LYS A 15 -9.248 13.125 4.044 1.00 0.00 C ATOM 222 CE LYS A 15 -10.231 13.987 3.249 1.00 0.00 C ATOM 223 NZ LYS A 15 -9.531 15.286 3.054 1.00 0.00 N ATOM 0 H LYS A 15 -8.672 8.793 3.034 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.882 11.108 2.572 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.729 10.009 4.757 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.758 11.442 5.027 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.079 11.680 2.444 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.277 11.264 3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.508 13.140 5.102 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.240 13.531 3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.479 13.524 2.294 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.167 14.120 3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.142 15.932 2.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.314 15.706 3.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.647 15.129 2.530 1.00 0.00 H new ATOM 237 N ILE A 16 -4.806 10.264 3.554 1.00 0.00 N ATOM 238 CA ILE A 16 -3.537 9.836 4.207 1.00 0.00 C ATOM 239 C ILE A 16 -2.474 10.909 3.973 1.00 0.00 C ATOM 240 O ILE A 16 -2.722 11.889 3.306 1.00 0.00 O ATOM 241 CB ILE A 16 -3.162 8.521 3.517 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.153 7.757 4.380 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.545 8.809 2.146 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.345 6.252 4.177 1.00 0.00 C ATOM 0 H ILE A 16 -4.690 10.898 2.763 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.629 9.701 5.285 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.061 7.918 3.387 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.137 8.044 4.111 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.289 8.013 5.431 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.281 7.869 1.661 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.265 9.346 1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.649 9.417 2.271 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.627 5.708 4.791 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.357 5.972 4.468 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.187 6.003 3.128 1.00 0.00 H new ATOM 256 N THR A 17 -1.300 10.754 4.509 1.00 0.00 N ATOM 257 CA THR A 17 -0.271 11.804 4.284 1.00 0.00 C ATOM 258 C THR A 17 0.867 11.287 3.409 1.00 0.00 C ATOM 259 O THR A 17 1.000 10.105 3.165 1.00 0.00 O ATOM 260 CB THR A 17 0.240 12.187 5.667 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.593 11.608 6.664 1.00 0.00 O ATOM 262 CG2 THR A 17 0.212 13.708 5.788 1.00 0.00 C ATOM 0 H THR A 17 -1.010 9.962 5.083 1.00 0.00 H new ATOM 0 HA THR A 17 -0.692 12.662 3.759 1.00 0.00 H new ATOM 0 HB THR A 17 1.257 11.821 5.805 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.260 11.855 7.552 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.575 14.001 6.773 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.851 14.146 5.021 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.810 14.065 5.657 1.00 0.00 H new ATOM 270 N CYS A 18 1.679 12.183 2.923 1.00 0.00 N ATOM 271 CA CYS A 18 2.808 11.782 2.043 1.00 0.00 C ATOM 272 C CYS A 18 4.154 12.131 2.695 1.00 0.00 C ATOM 273 O CYS A 18 4.458 13.291 2.887 1.00 0.00 O ATOM 274 CB CYS A 18 2.603 12.624 0.791 1.00 0.00 C ATOM 275 SG CYS A 18 3.908 12.274 -0.413 1.00 0.00 S ATOM 0 H CYS A 18 1.607 13.185 3.100 1.00 0.00 H new ATOM 0 HA CYS A 18 2.826 10.710 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.628 12.409 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.611 13.683 1.050 1.00 0.00 H new ATOM 280 N PRO A 19 4.930 11.120 3.007 1.00 0.00 N ATOM 281 CA PRO A 19 6.256 11.345 3.628 1.00 0.00 C ATOM 282 C PRO A 19 7.203 12.060 2.654 1.00 0.00 C ATOM 283 O PRO A 19 8.319 12.394 3.000 1.00 0.00 O ATOM 284 CB PRO A 19 6.742 9.919 3.907 1.00 0.00 C ATOM 285 CG PRO A 19 5.665 8.925 3.428 1.00 0.00 C ATOM 286 CD PRO A 19 4.527 9.714 2.771 1.00 0.00 C ATOM 0 HA PRO A 19 6.216 11.974 4.517 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.684 9.733 3.390 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.931 9.786 4.972 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.093 8.217 2.718 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.286 8.344 4.269 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.440 9.490 1.708 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.562 9.487 3.225 1.00 0.00 H new ATOM 294 N LYS A 20 6.778 12.289 1.438 1.00 0.00 N ATOM 295 CA LYS A 20 7.672 12.970 0.457 1.00 0.00 C ATOM 296 C LYS A 20 7.351 14.467 0.368 1.00 0.00 C ATOM 297 O LYS A 20 8.140 15.300 0.768 1.00 0.00 O ATOM 298 CB LYS A 20 7.395 12.281 -0.881 1.00 0.00 C ATOM 299 CG LYS A 20 8.721 11.944 -1.565 1.00 0.00 C ATOM 300 CD LYS A 20 8.449 11.336 -2.943 1.00 0.00 C ATOM 301 CE LYS A 20 9.736 11.346 -3.771 1.00 0.00 C ATOM 302 NZ LYS A 20 9.462 12.289 -4.891 1.00 0.00 N ATOM 0 H LYS A 20 5.856 12.035 1.084 1.00 0.00 H new ATOM 0 HA LYS A 20 8.720 12.897 0.748 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.815 11.372 -0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.799 12.932 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.328 12.844 -1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.289 11.244 -0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.082 10.315 -2.835 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.671 11.903 -3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.587 11.676 -3.175 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.975 10.350 -4.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.299 12.351 -5.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.651 11.945 -5.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.244 13.231 -4.507 1.00 0.00 H new ATOM 316 N CYS A 21 6.209 14.821 -0.162 1.00 0.00 N ATOM 317 CA CYS A 21 5.869 16.271 -0.278 1.00 0.00 C ATOM 318 C CYS A 21 4.939 16.711 0.862 1.00 0.00 C ATOM 319 O CYS A 21 4.623 17.876 1.001 1.00 0.00 O ATOM 320 CB CYS A 21 5.199 16.423 -1.647 1.00 0.00 C ATOM 321 SG CYS A 21 3.498 15.809 -1.585 1.00 0.00 S ATOM 0 H CYS A 21 5.503 14.176 -0.517 1.00 0.00 H new ATOM 0 HA CYS A 21 6.752 16.905 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.204 17.471 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.764 15.873 -2.399 1.00 0.00 H new ATOM 326 N GLY A 22 4.522 15.796 1.699 1.00 0.00 N ATOM 327 CA GLY A 22 3.642 16.176 2.848 1.00 0.00 C ATOM 328 C GLY A 22 2.180 16.294 2.408 1.00 0.00 C ATOM 329 O GLY A 22 1.347 16.796 3.139 1.00 0.00 O ATOM 0 H GLY A 22 4.751 14.804 1.638 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.728 15.430 3.638 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.976 17.125 3.268 1.00 0.00 H new ATOM 333 N ASN A 23 1.851 15.841 1.233 1.00 0.00 N ATOM 334 CA ASN A 23 0.434 15.934 0.774 1.00 0.00 C ATOM 335 C ASN A 23 -0.504 15.430 1.874 1.00 0.00 C ATOM 336 O ASN A 23 -0.067 14.943 2.898 1.00 0.00 O ATOM 337 CB ASN A 23 0.352 15.034 -0.459 1.00 0.00 C ATOM 338 CG ASN A 23 -1.055 15.108 -1.054 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.720 14.103 -1.195 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.539 16.265 -1.413 1.00 0.00 N ATOM 0 H ASN A 23 2.497 15.411 0.571 1.00 0.00 H new ATOM 0 HA ASN A 23 0.138 16.958 0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.088 15.346 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.590 14.005 -0.188 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.476 16.324 -1.812 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.981 17.110 -1.295 1.00 0.00 H new ATOM 347 N ASP A 24 -1.791 15.545 1.677 1.00 0.00 N ATOM 348 CA ASP A 24 -2.745 15.074 2.722 1.00 0.00 C ATOM 349 C ASP A 24 -3.645 13.962 2.171 1.00 0.00 C ATOM 350 O ASP A 24 -4.553 13.501 2.835 1.00 0.00 O ATOM 351 CB ASP A 24 -3.577 16.305 3.083 1.00 0.00 C ATOM 352 CG ASP A 24 -3.490 16.561 4.589 1.00 0.00 C ATOM 353 OD1 ASP A 24 -3.471 15.595 5.334 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.442 17.719 4.971 1.00 0.00 O ATOM 0 H ASP A 24 -2.221 15.943 0.842 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.229 14.659 3.587 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.215 17.175 2.535 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.616 16.153 2.789 1.00 0.00 H new ATOM 359 N THR A 25 -3.401 13.514 0.970 1.00 0.00 N ATOM 360 CA THR A 25 -4.254 12.428 0.407 1.00 0.00 C ATOM 361 C THR A 25 -3.449 11.539 -0.543 1.00 0.00 C ATOM 362 O THR A 25 -2.378 11.893 -0.989 1.00 0.00 O ATOM 363 CB THR A 25 -5.362 13.137 -0.362 1.00 0.00 C ATOM 364 OG1 THR A 25 -5.861 14.219 0.411 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.491 12.149 -0.657 1.00 0.00 C ATOM 0 H THR A 25 -2.656 13.848 0.359 1.00 0.00 H new ATOM 0 HA THR A 25 -4.644 11.783 1.194 1.00 0.00 H new ATOM 0 HB THR A 25 -4.964 13.521 -1.301 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.572 14.675 -0.085 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.284 12.656 -1.207 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.105 11.323 -1.255 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.890 11.762 0.281 1.00 0.00 H new ATOM 373 N ALA A 26 -3.965 10.384 -0.853 1.00 0.00 N ATOM 374 CA ALA A 26 -3.237 9.465 -1.776 1.00 0.00 C ATOM 375 C ALA A 26 -4.183 8.397 -2.334 1.00 0.00 C ATOM 376 O ALA A 26 -5.189 8.074 -1.733 1.00 0.00 O ATOM 377 CB ALA A 26 -2.163 8.814 -0.903 1.00 0.00 C ATOM 0 H ALA A 26 -4.859 10.035 -0.508 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.818 9.992 -2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.577 8.119 -1.505 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.507 9.585 -0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.638 8.274 -0.084 1.00 0.00 H new ATOM 383 N TYR A 27 -3.851 7.813 -3.456 1.00 0.00 N ATOM 384 CA TYR A 27 -4.722 6.735 -4.006 1.00 0.00 C ATOM 385 C TYR A 27 -4.420 5.460 -3.223 1.00 0.00 C ATOM 386 O TYR A 27 -3.547 5.451 -2.378 1.00 0.00 O ATOM 387 CB TYR A 27 -4.309 6.562 -5.471 1.00 0.00 C ATOM 388 CG TYR A 27 -4.446 7.869 -6.213 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.676 8.238 -6.770 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.337 8.705 -6.357 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.792 9.448 -7.468 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.448 9.910 -7.053 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.677 10.285 -7.609 1.00 0.00 C ATOM 394 OH TYR A 27 -4.787 11.476 -8.297 1.00 0.00 O ATOM 0 H TYR A 27 -3.023 8.033 -4.010 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.785 6.963 -3.931 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.278 6.211 -5.526 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.930 5.801 -5.943 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.534 7.591 -6.662 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.388 8.418 -5.928 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.741 9.735 -7.897 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.587 10.552 -7.162 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.921 11.934 -8.299 1.00 0.00 H new ATOM 404 N TRP A 28 -5.104 4.383 -3.473 1.00 0.00 N ATOM 405 CA TRP A 28 -4.782 3.157 -2.695 1.00 0.00 C ATOM 406 C TRP A 28 -5.271 1.889 -3.385 1.00 0.00 C ATOM 407 O TRP A 28 -6.357 1.824 -3.926 1.00 0.00 O ATOM 408 CB TRP A 28 -5.497 3.316 -1.357 1.00 0.00 C ATOM 409 CG TRP A 28 -6.976 3.288 -1.577 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.783 4.372 -1.581 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.835 2.136 -1.824 1.00 0.00 C ATOM 412 NE1 TRP A 28 -9.083 3.961 -1.814 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.166 2.591 -1.971 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.589 0.755 -1.934 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.218 1.707 -2.217 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.646 -0.138 -2.182 1.00 0.00 C ATOM 417 CH2 TRP A 28 -9.957 0.338 -2.323 1.00 0.00 C ATOM 0 H TRP A 28 -5.852 4.296 -4.162 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.702 3.053 -2.589 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.204 2.515 -0.678 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.206 4.255 -0.886 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.465 5.393 -1.427 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.883 4.592 -1.864 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.582 0.379 -1.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.226 2.078 -2.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.447 -1.196 -2.264 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -10.765 -0.353 -2.513 1.00 0.00 H new ATOM 428 N TRP A 29 -4.470 0.871 -3.318 1.00 0.00 N ATOM 429 CA TRP A 29 -4.833 -0.441 -3.906 1.00 0.00 C ATOM 430 C TRP A 29 -4.017 -1.511 -3.181 1.00 0.00 C ATOM 431 O TRP A 29 -3.114 -1.197 -2.429 1.00 0.00 O ATOM 432 CB TRP A 29 -4.461 -0.356 -5.385 1.00 0.00 C ATOM 433 CG TRP A 29 -2.994 -0.131 -5.517 1.00 0.00 C ATOM 434 CD1 TRP A 29 -2.083 -1.093 -5.773 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.257 1.116 -5.402 1.00 0.00 C ATOM 436 NE1 TRP A 29 -0.827 -0.514 -5.827 1.00 0.00 N ATOM 437 CE2 TRP A 29 -0.885 0.849 -5.604 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.647 2.440 -5.145 1.00 0.00 C ATOM 439 CZ2 TRP A 29 0.072 1.865 -5.552 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.691 3.464 -5.091 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.335 3.179 -5.294 1.00 0.00 C ATOM 0 H TRP A 29 -3.555 0.894 -2.868 1.00 0.00 H new ATOM 0 HA TRP A 29 -5.890 -0.689 -3.805 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.746 -1.276 -5.896 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.009 0.457 -5.862 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.298 -2.142 -5.913 1.00 0.00 H new ATOM 0 HE1 TRP A 29 0.034 -1.029 -6.009 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.690 2.671 -4.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.116 1.639 -5.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.002 4.479 -4.892 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.396 3.973 -5.251 1.00 0.00 H new ATOM 452 N GLU A 30 -4.318 -2.758 -3.371 1.00 0.00 N ATOM 453 CA GLU A 30 -3.544 -3.809 -2.653 1.00 0.00 C ATOM 454 C GLU A 30 -2.512 -4.445 -3.585 1.00 0.00 C ATOM 455 O GLU A 30 -2.610 -4.352 -4.793 1.00 0.00 O ATOM 456 CB GLU A 30 -4.584 -4.843 -2.226 1.00 0.00 C ATOM 457 CG GLU A 30 -5.227 -5.458 -3.469 1.00 0.00 C ATOM 458 CD GLU A 30 -6.750 -5.383 -3.347 1.00 0.00 C ATOM 459 OE1 GLU A 30 -7.269 -5.878 -2.360 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.369 -4.831 -4.241 1.00 0.00 O ATOM 0 H GLU A 30 -5.058 -3.098 -3.985 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.994 -3.404 -1.804 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.114 -5.620 -1.623 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.346 -4.374 -1.603 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.897 -4.928 -4.362 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.911 -6.495 -3.579 1.00 0.00 H new ATOM 467 N MET A 31 -1.525 -5.096 -3.035 1.00 0.00 N ATOM 468 CA MET A 31 -0.493 -5.743 -3.894 1.00 0.00 C ATOM 469 C MET A 31 -0.508 -7.261 -3.690 1.00 0.00 C ATOM 470 O MET A 31 0.291 -7.981 -4.255 1.00 0.00 O ATOM 471 CB MET A 31 0.838 -5.149 -3.434 1.00 0.00 C ATOM 472 CG MET A 31 1.267 -4.049 -4.407 1.00 0.00 C ATOM 473 SD MET A 31 2.999 -4.295 -4.870 1.00 0.00 S ATOM 474 CE MET A 31 3.044 -3.106 -6.234 1.00 0.00 C ATOM 0 H MET A 31 -1.388 -5.208 -2.030 1.00 0.00 H new ATOM 0 HA MET A 31 -0.670 -5.566 -4.955 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.739 -4.741 -2.428 1.00 0.00 H new ATOM 0 HB3 MET A 31 1.600 -5.927 -3.389 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.636 -4.068 -5.295 1.00 0.00 H new ATOM 0 HG3 MET A 31 1.138 -3.070 -3.945 1.00 0.00 H new ATOM 0 HE1 MET A 31 4.041 -3.094 -6.674 1.00 0.00 H new ATOM 0 HE2 MET A 31 2.316 -3.395 -6.992 1.00 0.00 H new ATOM 0 HE3 MET A 31 2.802 -2.112 -5.858 1.00 0.00 H new ATOM 484 N GLN A 32 -1.413 -7.750 -2.889 1.00 0.00 N ATOM 485 CA GLN A 32 -1.484 -9.220 -2.649 1.00 0.00 C ATOM 486 C GLN A 32 -2.866 -9.597 -2.110 1.00 0.00 C ATOM 487 O GLN A 32 -3.053 -9.769 -0.922 1.00 0.00 O ATOM 488 CB GLN A 32 -0.405 -9.505 -1.603 1.00 0.00 C ATOM 489 CG GLN A 32 0.678 -10.398 -2.213 1.00 0.00 C ATOM 490 CD GLN A 32 1.245 -11.324 -1.135 1.00 0.00 C ATOM 491 OE1 GLN A 32 0.505 -11.976 -0.425 1.00 0.00 O ATOM 492 NE2 GLN A 32 2.538 -11.408 -0.979 1.00 0.00 N ATOM 0 H GLN A 32 -2.108 -7.195 -2.389 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.328 -9.796 -3.561 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.034 -8.570 -1.255 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.846 -9.993 -0.734 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.261 -10.987 -3.030 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.474 -9.785 -2.636 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.160 -10.861 -1.574 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.926 -12.020 -0.262 1.00 0.00 H new ATOM 501 N THR A 33 -3.837 -9.723 -2.973 1.00 0.00 N ATOM 502 CA THR A 33 -5.205 -10.085 -2.504 1.00 0.00 C ATOM 503 C THR A 33 -5.922 -10.936 -3.555 1.00 0.00 C ATOM 504 O THR A 33 -6.058 -10.546 -4.698 1.00 0.00 O ATOM 505 CB THR A 33 -5.926 -8.749 -2.314 1.00 0.00 C ATOM 506 OG1 THR A 33 -6.192 -8.174 -3.586 1.00 0.00 O ATOM 507 CG2 THR A 33 -5.047 -7.800 -1.499 1.00 0.00 C ATOM 0 H THR A 33 -3.743 -9.591 -3.980 1.00 0.00 H new ATOM 0 HA THR A 33 -5.182 -10.672 -1.586 1.00 0.00 H new ATOM 0 HB THR A 33 -6.864 -8.915 -1.783 1.00 0.00 H new ATOM 0 HG1 THR A 33 -5.941 -8.808 -4.290 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.564 -6.850 -1.366 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.842 -8.241 -0.524 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.108 -7.631 -2.026 1.00 0.00 H new ATOM 515 N ARG A 34 -6.387 -12.095 -3.174 1.00 0.00 N ATOM 516 CA ARG A 34 -7.101 -12.970 -4.149 1.00 0.00 C ATOM 517 C ARG A 34 -8.614 -12.795 -3.999 1.00 0.00 C ATOM 518 O ARG A 34 -9.305 -12.451 -4.937 1.00 0.00 O ATOM 519 CB ARG A 34 -6.687 -14.395 -3.784 1.00 0.00 C ATOM 520 CG ARG A 34 -5.592 -14.873 -4.741 1.00 0.00 C ATOM 521 CD ARG A 34 -5.156 -16.287 -4.354 1.00 0.00 C ATOM 522 NE ARG A 34 -4.689 -16.176 -2.946 1.00 0.00 N ATOM 523 CZ ARG A 34 -3.415 -16.250 -2.673 1.00 0.00 C ATOM 524 NH1 ARG A 34 -2.664 -17.116 -3.297 1.00 0.00 N ATOM 525 NH2 ARG A 34 -2.893 -15.459 -1.778 1.00 0.00 N ATOM 0 H ARG A 34 -6.304 -12.474 -2.231 1.00 0.00 H new ATOM 0 HA ARG A 34 -6.852 -12.728 -5.182 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.325 -14.427 -2.756 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.549 -15.060 -3.840 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -5.961 -14.863 -5.767 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -4.739 -14.195 -4.702 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.983 -16.992 -4.441 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.360 -16.647 -5.006 1.00 0.00 H new ATOM 0 HE ARG A 34 -5.365 -16.042 -2.194 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.073 -17.734 -3.998 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.668 -17.174 -3.084 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.480 -14.782 -1.291 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.897 -15.517 -1.565 1.00 0.00 H new ATOM 539 N ALA A 35 -9.131 -13.028 -2.824 1.00 0.00 N ATOM 540 CA ALA A 35 -10.598 -12.874 -2.611 1.00 0.00 C ATOM 541 C ALA A 35 -10.863 -11.990 -1.389 1.00 0.00 C ATOM 542 O ALA A 35 -11.854 -12.143 -0.704 1.00 0.00 O ATOM 543 CB ALA A 35 -11.116 -14.291 -2.370 1.00 0.00 C ATOM 0 H ALA A 35 -8.601 -13.318 -2.002 1.00 0.00 H new ATOM 0 HA ALA A 35 -11.091 -12.400 -3.460 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.193 -14.261 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -10.900 -14.910 -3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -10.625 -14.714 -1.493 1.00 0.00 H new ATOM 549 N GLY A 36 -9.984 -11.065 -1.112 1.00 0.00 N ATOM 550 CA GLY A 36 -10.186 -10.173 0.065 1.00 0.00 C ATOM 551 C GLY A 36 -10.548 -11.015 1.290 1.00 0.00 C ATOM 552 O GLY A 36 -11.673 -11.009 1.749 1.00 0.00 O ATOM 0 H GLY A 36 -9.135 -10.889 -1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -9.279 -9.600 0.260 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.979 -9.454 -0.142 1.00 0.00 H new ATOM 556 N ASP A 37 -9.603 -11.739 1.825 1.00 0.00 N ATOM 557 CA ASP A 37 -9.893 -12.579 3.022 1.00 0.00 C ATOM 558 C ASP A 37 -9.032 -12.125 4.203 1.00 0.00 C ATOM 559 O ASP A 37 -9.529 -11.850 5.278 1.00 0.00 O ATOM 560 CB ASP A 37 -9.526 -14.004 2.607 1.00 0.00 C ATOM 561 CG ASP A 37 -10.799 -14.779 2.262 1.00 0.00 C ATOM 562 OD1 ASP A 37 -11.803 -14.138 1.991 1.00 0.00 O ATOM 563 OD2 ASP A 37 -10.750 -15.996 2.276 1.00 0.00 O ATOM 0 H ASP A 37 -8.642 -11.785 1.485 1.00 0.00 H new ATOM 0 HA ASP A 37 -10.934 -12.504 3.338 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.856 -13.983 1.747 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.991 -14.503 3.415 1.00 0.00 H new ATOM 568 N GLU A 38 -7.745 -12.042 4.012 1.00 0.00 N ATOM 569 CA GLU A 38 -6.854 -11.602 5.124 1.00 0.00 C ATOM 570 C GLU A 38 -6.060 -10.359 4.703 1.00 0.00 C ATOM 571 O GLU A 38 -5.873 -10.117 3.527 1.00 0.00 O ATOM 572 CB GLU A 38 -5.915 -12.787 5.374 1.00 0.00 C ATOM 573 CG GLU A 38 -4.826 -12.822 4.298 1.00 0.00 C ATOM 574 CD GLU A 38 -3.919 -14.033 4.530 1.00 0.00 C ATOM 575 OE1 GLU A 38 -4.095 -14.695 5.539 1.00 0.00 O ATOM 576 OE2 GLU A 38 -3.064 -14.276 3.694 1.00 0.00 O ATOM 0 H GLU A 38 -7.271 -12.259 3.135 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.412 -11.332 6.021 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.461 -12.701 6.361 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.480 -13.719 5.363 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.279 -12.878 3.308 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.240 -11.904 4.329 1.00 0.00 H new ATOM 583 N PRO A 39 -5.613 -9.611 5.679 1.00 0.00 N ATOM 584 CA PRO A 39 -4.828 -8.387 5.399 1.00 0.00 C ATOM 585 C PRO A 39 -3.531 -8.741 4.666 1.00 0.00 C ATOM 586 O PRO A 39 -2.769 -9.582 5.103 1.00 0.00 O ATOM 587 CB PRO A 39 -4.538 -7.845 6.801 1.00 0.00 C ATOM 588 CG PRO A 39 -5.173 -8.789 7.840 1.00 0.00 C ATOM 589 CD PRO A 39 -5.867 -9.942 7.102 1.00 0.00 C ATOM 0 HA PRO A 39 -5.344 -7.670 4.761 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.462 -7.774 6.963 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -4.943 -6.839 6.908 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -4.409 -9.178 8.513 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -5.892 -8.246 8.453 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.447 -10.910 7.375 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -6.933 -9.983 7.325 1.00 0.00 H new ATOM 597 N SER A 40 -3.274 -8.104 3.557 1.00 0.00 N ATOM 598 CA SER A 40 -2.026 -8.401 2.798 1.00 0.00 C ATOM 599 C SER A 40 -1.162 -7.142 2.702 1.00 0.00 C ATOM 600 O SER A 40 -0.329 -6.882 3.548 1.00 0.00 O ATOM 601 CB SER A 40 -2.497 -8.836 1.411 1.00 0.00 C ATOM 602 OG SER A 40 -3.214 -10.058 1.520 1.00 0.00 O ATOM 0 H SER A 40 -3.874 -7.391 3.143 1.00 0.00 H new ATOM 0 HA SER A 40 -1.421 -9.170 3.279 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.132 -8.066 0.972 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.642 -8.961 0.747 1.00 0.00 H new ATOM 0 HG SER A 40 -3.623 -10.275 0.656 1.00 0.00 H new ATOM 608 N THR A 41 -1.358 -6.354 1.681 1.00 0.00 N ATOM 609 CA THR A 41 -0.553 -5.108 1.537 1.00 0.00 C ATOM 610 C THR A 41 -1.348 -4.056 0.760 1.00 0.00 C ATOM 611 O THR A 41 -2.220 -4.376 -0.023 1.00 0.00 O ATOM 612 CB THR A 41 0.693 -5.522 0.755 1.00 0.00 C ATOM 613 OG1 THR A 41 1.296 -6.643 1.388 1.00 0.00 O ATOM 614 CG2 THR A 41 1.684 -4.357 0.720 1.00 0.00 C ATOM 0 H THR A 41 -2.040 -6.519 0.941 1.00 0.00 H new ATOM 0 HA THR A 41 -0.298 -4.669 2.502 1.00 0.00 H new ATOM 0 HB THR A 41 0.413 -5.788 -0.264 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.095 -6.911 0.887 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.573 -4.652 0.162 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.219 -3.499 0.235 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.967 -4.089 1.738 1.00 0.00 H new ATOM 622 N ILE A 42 -1.050 -2.805 0.970 1.00 0.00 N ATOM 623 CA ILE A 42 -1.785 -1.732 0.244 1.00 0.00 C ATOM 624 C ILE A 42 -0.852 -0.552 -0.027 1.00 0.00 C ATOM 625 O ILE A 42 -0.283 0.022 0.881 1.00 0.00 O ATOM 626 CB ILE A 42 -2.907 -1.309 1.190 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.012 -2.372 1.187 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.480 0.041 0.741 1.00 0.00 C ATOM 629 CD1 ILE A 42 -4.854 -2.245 -0.085 1.00 0.00 C ATOM 0 H ILE A 42 -0.329 -2.478 1.613 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.167 -2.072 -0.718 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.510 -1.210 2.200 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -3.571 -3.367 1.244 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.645 -2.253 2.066 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.280 0.340 1.418 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.692 0.794 0.756 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.876 -0.050 -0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.637 -3.003 -0.080 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.308 -1.255 -0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.217 -2.386 -0.958 1.00 0.00 H new ATOM 641 N PHE A 43 -0.693 -0.175 -1.264 1.00 0.00 N ATOM 642 CA PHE A 43 0.198 0.976 -1.574 1.00 0.00 C ATOM 643 C PHE A 43 -0.627 2.260 -1.624 1.00 0.00 C ATOM 644 O PHE A 43 -1.779 2.256 -2.012 1.00 0.00 O ATOM 645 CB PHE A 43 0.810 0.665 -2.937 1.00 0.00 C ATOM 646 CG PHE A 43 1.904 -0.362 -2.774 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.617 -1.604 -2.196 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.206 -0.071 -3.197 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.631 -2.556 -2.043 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.220 -1.024 -3.044 1.00 0.00 C ATOM 651 CZ PHE A 43 3.933 -2.266 -2.468 1.00 0.00 C ATOM 0 H PHE A 43 -1.139 -0.612 -2.071 1.00 0.00 H new ATOM 0 HA PHE A 43 0.973 1.119 -0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.043 0.291 -3.615 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.213 1.574 -3.383 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.613 -1.828 -1.868 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.428 0.888 -3.641 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.409 -3.514 -1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.225 -0.800 -3.371 1.00 0.00 H new ATOM 0 HZ PHE A 43 4.716 -3.001 -2.351 1.00 0.00 H new ATOM 661 N TYR A 44 -0.056 3.353 -1.213 1.00 0.00 N ATOM 662 CA TYR A 44 -0.818 4.634 -1.212 1.00 0.00 C ATOM 663 C TYR A 44 -0.118 5.699 -2.057 1.00 0.00 C ATOM 664 O TYR A 44 0.889 6.244 -1.656 1.00 0.00 O ATOM 665 CB TYR A 44 -0.807 5.073 0.239 1.00 0.00 C ATOM 666 CG TYR A 44 -1.763 4.245 1.055 1.00 0.00 C ATOM 667 CD1 TYR A 44 -3.055 3.981 0.587 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.356 3.765 2.301 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.940 3.232 1.375 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.237 3.022 3.088 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.530 2.754 2.627 1.00 0.00 C ATOM 672 OH TYR A 44 -4.402 2.020 3.405 1.00 0.00 O ATOM 0 H TYR A 44 0.905 3.418 -0.877 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.818 4.504 -1.626 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.200 4.979 0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.081 6.126 0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.369 4.353 -0.377 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.357 3.969 2.657 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.937 3.023 1.017 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.920 2.654 4.053 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.959 1.765 4.241 1.00 0.00 H new ATOM 682 N LYS A 45 -0.659 6.021 -3.200 1.00 0.00 N ATOM 683 CA LYS A 45 -0.031 7.079 -4.052 1.00 0.00 C ATOM 684 C LYS A 45 -0.576 8.467 -3.685 1.00 0.00 C ATOM 685 O LYS A 45 -1.693 8.812 -4.009 1.00 0.00 O ATOM 686 CB LYS A 45 -0.404 6.729 -5.495 1.00 0.00 C ATOM 687 CG LYS A 45 0.840 6.339 -6.284 1.00 0.00 C ATOM 688 CD LYS A 45 0.692 6.827 -7.722 1.00 0.00 C ATOM 689 CE LYS A 45 1.806 7.829 -8.037 1.00 0.00 C ATOM 690 NZ LYS A 45 2.049 7.690 -9.499 1.00 0.00 N ATOM 0 H LYS A 45 -1.506 5.601 -3.583 1.00 0.00 H new ATOM 0 HA LYS A 45 1.049 7.113 -3.910 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.120 5.908 -5.503 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.891 7.581 -5.969 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.728 6.777 -5.828 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.973 5.257 -6.266 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.741 5.984 -8.411 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.283 7.295 -7.860 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.506 8.845 -7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.707 7.610 -7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.801 8.347 -9.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.340 6.714 -9.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.176 7.912 -10.019 1.00 0.00 H new ATOM 704 N CYS A 46 0.214 9.265 -3.018 1.00 0.00 N ATOM 705 CA CYS A 46 -0.244 10.634 -2.637 1.00 0.00 C ATOM 706 C CYS A 46 -0.825 11.350 -3.866 1.00 0.00 C ATOM 707 O CYS A 46 -0.450 11.078 -4.990 1.00 0.00 O ATOM 708 CB CYS A 46 1.033 11.316 -2.104 1.00 0.00 C ATOM 709 SG CYS A 46 1.166 13.042 -2.654 1.00 0.00 S ATOM 0 H CYS A 46 1.160 9.028 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.039 10.643 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.034 11.282 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.908 10.760 -2.441 1.00 0.00 H new ATOM 715 N THR A 47 -1.739 12.259 -3.657 1.00 0.00 N ATOM 716 CA THR A 47 -2.348 12.988 -4.807 1.00 0.00 C ATOM 717 C THR A 47 -1.696 14.364 -4.970 1.00 0.00 C ATOM 718 O THR A 47 -2.362 15.381 -4.977 1.00 0.00 O ATOM 719 CB THR A 47 -3.827 13.136 -4.444 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.955 14.034 -3.350 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.399 11.772 -4.057 1.00 0.00 C ATOM 0 H THR A 47 -2.091 12.529 -2.738 1.00 0.00 H new ATOM 0 HA THR A 47 -2.209 12.459 -5.750 1.00 0.00 H new ATOM 0 HB THR A 47 -4.375 13.526 -5.302 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.583 14.906 -3.597 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.453 11.879 -3.799 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.299 11.084 -4.897 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.853 11.379 -3.199 1.00 0.00 H new ATOM 729 N LYS A 48 -0.399 14.403 -5.104 1.00 0.00 N ATOM 730 CA LYS A 48 0.294 15.712 -5.270 1.00 0.00 C ATOM 731 C LYS A 48 1.605 15.518 -6.034 1.00 0.00 C ATOM 732 O LYS A 48 1.743 15.937 -7.166 1.00 0.00 O ATOM 733 CB LYS A 48 0.568 16.203 -3.848 1.00 0.00 C ATOM 734 CG LYS A 48 1.004 17.668 -3.889 1.00 0.00 C ATOM 735 CD LYS A 48 -0.084 18.543 -3.262 1.00 0.00 C ATOM 736 CE LYS A 48 -0.371 19.736 -4.177 1.00 0.00 C ATOM 737 NZ LYS A 48 0.779 20.662 -3.976 1.00 0.00 N ATOM 0 H LYS A 48 0.211 13.585 -5.106 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.303 16.427 -5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.328 16.096 -3.236 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.345 15.594 -3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.943 17.794 -3.349 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.184 17.976 -4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.993 17.960 -3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.237 18.893 -2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.449 19.425 -5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.314 20.216 -3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.431 21.575 -3.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.440 20.250 -3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.269 20.808 -4.881 1.00 0.00 H new ATOM 751 N CYS A 49 2.567 14.882 -5.425 1.00 0.00 N ATOM 752 CA CYS A 49 3.866 14.657 -6.120 1.00 0.00 C ATOM 753 C CYS A 49 3.838 13.318 -6.858 1.00 0.00 C ATOM 754 O CYS A 49 4.585 13.093 -7.790 1.00 0.00 O ATOM 755 CB CYS A 49 4.913 14.639 -5.007 1.00 0.00 C ATOM 756 SG CYS A 49 4.706 13.144 -4.008 1.00 0.00 S ATOM 0 H CYS A 49 2.510 14.509 -4.477 1.00 0.00 H new ATOM 0 HA CYS A 49 4.080 15.425 -6.863 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.915 14.667 -5.435 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.809 15.525 -4.381 1.00 0.00 H new ATOM 762 N GLY A 50 2.975 12.432 -6.452 1.00 0.00 N ATOM 763 CA GLY A 50 2.887 11.108 -7.130 1.00 0.00 C ATOM 764 C GLY A 50 3.870 10.126 -6.488 1.00 0.00 C ATOM 765 O GLY A 50 4.803 9.670 -7.119 1.00 0.00 O ATOM 0 H GLY A 50 2.324 12.566 -5.678 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.871 10.719 -7.057 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.110 11.218 -8.191 1.00 0.00 H new ATOM 769 N HIS A 51 3.665 9.785 -5.245 1.00 0.00 N ATOM 770 CA HIS A 51 4.585 8.822 -4.575 1.00 0.00 C ATOM 771 C HIS A 51 3.762 7.762 -3.848 1.00 0.00 C ATOM 772 O HIS A 51 2.749 8.064 -3.249 1.00 0.00 O ATOM 773 CB HIS A 51 5.390 9.655 -3.578 1.00 0.00 C ATOM 774 CG HIS A 51 6.241 8.744 -2.735 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.124 7.833 -3.295 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.358 8.591 -1.374 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.728 7.180 -2.285 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.297 7.603 -1.094 1.00 0.00 N ATOM 0 H HIS A 51 2.901 10.131 -4.665 1.00 0.00 H new ATOM 0 HA HIS A 51 5.238 8.307 -5.280 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.019 10.369 -4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.718 10.232 -2.944 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.805 9.152 -0.635 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.471 6.408 -2.421 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.593 7.273 -0.175 1.00 0.00 H new ATOM 786 N THR A 52 4.166 6.523 -3.893 1.00 0.00 N ATOM 787 CA THR A 52 3.364 5.481 -3.195 1.00 0.00 C ATOM 788 C THR A 52 4.214 4.669 -2.227 1.00 0.00 C ATOM 789 O THR A 52 5.298 4.223 -2.549 1.00 0.00 O ATOM 790 CB THR A 52 2.811 4.572 -4.291 1.00 0.00 C ATOM 791 OG1 THR A 52 2.389 3.346 -3.711 1.00 0.00 O ATOM 792 CG2 THR A 52 3.893 4.296 -5.329 1.00 0.00 C ATOM 0 H THR A 52 5.002 6.191 -4.374 1.00 0.00 H new ATOM 0 HA THR A 52 2.574 5.942 -2.603 1.00 0.00 H new ATOM 0 HB THR A 52 1.967 5.062 -4.776 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.548 3.061 -4.125 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.493 3.647 -6.108 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.220 5.236 -5.772 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.741 3.807 -4.850 1.00 0.00 H new ATOM 800 N TRP A 53 3.707 4.448 -1.049 1.00 0.00 N ATOM 801 CA TRP A 53 4.455 3.632 -0.057 1.00 0.00 C ATOM 802 C TRP A 53 3.628 2.381 0.257 1.00 0.00 C ATOM 803 O TRP A 53 2.858 1.928 -0.565 1.00 0.00 O ATOM 804 CB TRP A 53 4.626 4.526 1.177 1.00 0.00 C ATOM 805 CG TRP A 53 3.325 5.178 1.527 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.499 4.777 2.520 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.693 6.339 0.912 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.398 5.615 2.550 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.472 6.592 1.577 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.056 7.186 -0.152 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.640 7.646 1.203 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.218 8.249 -0.530 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.012 8.476 0.148 1.00 0.00 C ATOM 0 H TRP A 53 2.804 4.798 -0.730 1.00 0.00 H new ATOM 0 HA TRP A 53 5.430 3.302 -0.415 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.982 3.932 2.019 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.382 5.287 0.982 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.670 3.940 3.181 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.626 5.522 3.210 1.00 0.00 H new ATOM 0 HE3 TRP A 53 3.983 7.018 -0.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.288 7.818 1.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.505 8.894 -1.347 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.372 9.294 -0.148 1.00 0.00 H new ATOM 824 N ARG A 54 3.767 1.812 1.421 1.00 0.00 N ATOM 825 CA ARG A 54 2.965 0.593 1.732 1.00 0.00 C ATOM 826 C ARG A 54 2.420 0.650 3.160 1.00 0.00 C ATOM 827 O ARG A 54 3.056 1.160 4.061 1.00 0.00 O ATOM 828 CB ARG A 54 3.938 -0.575 1.572 1.00 0.00 C ATOM 829 CG ARG A 54 5.145 -0.364 2.487 1.00 0.00 C ATOM 830 CD ARG A 54 6.202 -1.431 2.192 1.00 0.00 C ATOM 831 NE ARG A 54 7.156 -1.354 3.333 1.00 0.00 N ATOM 832 CZ ARG A 54 7.634 -2.449 3.858 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.206 -3.341 3.095 1.00 0.00 N ATOM 834 NH2 ARG A 54 7.541 -2.653 5.144 1.00 0.00 N ATOM 0 H ARG A 54 4.391 2.131 2.162 1.00 0.00 H new ATOM 0 HA ARG A 54 2.100 0.498 1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.441 -1.513 1.819 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.264 -0.651 0.535 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.563 0.630 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.837 -0.420 3.531 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.753 -2.422 2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.704 -1.238 1.244 1.00 0.00 H new ATOM 0 HE ARG A 54 7.436 -0.446 3.704 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.279 -3.181 2.090 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.580 -4.197 3.504 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.094 -1.956 5.740 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.915 -3.509 5.553 1.00 0.00 H new ATOM 848 N SER A 55 1.243 0.126 3.369 1.00 0.00 N ATOM 849 CA SER A 55 0.648 0.143 4.736 1.00 0.00 C ATOM 850 C SER A 55 1.166 -1.044 5.554 1.00 0.00 C ATOM 851 O SER A 55 0.975 -1.116 6.751 1.00 0.00 O ATOM 852 CB SER A 55 -0.859 0.023 4.509 1.00 0.00 C ATOM 853 OG SER A 55 -1.204 0.686 3.301 1.00 0.00 O ATOM 0 H SER A 55 0.667 -0.314 2.651 1.00 0.00 H new ATOM 0 HA SER A 55 0.907 1.045 5.290 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.149 -1.027 4.457 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.401 0.462 5.346 1.00 0.00 H new ATOM 0 HG SER A 55 -2.021 1.209 3.437 1.00 0.00 H new ATOM 859 N TYR A 56 1.822 -1.975 4.915 1.00 0.00 N ATOM 860 CA TYR A 56 2.351 -3.157 5.657 1.00 0.00 C ATOM 861 C TYR A 56 2.992 -2.708 6.973 1.00 0.00 C ATOM 862 O TYR A 56 3.270 -1.542 7.175 1.00 0.00 O ATOM 863 CB TYR A 56 3.400 -3.769 4.730 1.00 0.00 C ATOM 864 CG TYR A 56 3.610 -5.220 5.092 1.00 0.00 C ATOM 865 CD1 TYR A 56 2.570 -6.141 4.918 1.00 0.00 C ATOM 866 CD2 TYR A 56 4.843 -5.645 5.601 1.00 0.00 C ATOM 867 CE1 TYR A 56 2.763 -7.486 5.253 1.00 0.00 C ATOM 868 CE2 TYR A 56 5.036 -6.990 5.936 1.00 0.00 C ATOM 869 CZ TYR A 56 3.995 -7.911 5.762 1.00 0.00 C ATOM 870 OH TYR A 56 4.186 -9.237 6.093 1.00 0.00 O ATOM 0 H TYR A 56 2.014 -1.969 3.913 1.00 0.00 H new ATOM 0 HA TYR A 56 1.568 -3.871 5.912 1.00 0.00 H new ATOM 0 HB2 TYR A 56 3.076 -3.686 3.693 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.339 -3.223 4.816 1.00 0.00 H new ATOM 0 HD1 TYR A 56 1.619 -5.813 4.525 1.00 0.00 H new ATOM 0 HD2 TYR A 56 5.645 -4.935 5.735 1.00 0.00 H new ATOM 0 HE1 TYR A 56 1.961 -8.196 5.119 1.00 0.00 H new ATOM 0 HE2 TYR A 56 5.987 -7.318 6.329 1.00 0.00 H new ATOM 0 HH TYR A 56 5.098 -9.362 6.431 1.00 0.00 H new ATOM 880 N GLU A 57 3.232 -3.624 7.873 1.00 0.00 N ATOM 881 CA GLU A 57 3.856 -3.245 9.173 1.00 0.00 C ATOM 882 C GLU A 57 5.376 -3.408 9.097 1.00 0.00 C ATOM 883 O GLU A 57 6.028 -3.176 10.102 1.00 0.00 O ATOM 884 CB GLU A 57 3.265 -4.217 10.196 1.00 0.00 C ATOM 885 CG GLU A 57 2.491 -3.431 11.257 1.00 0.00 C ATOM 886 CD GLU A 57 3.364 -2.291 11.783 1.00 0.00 C ATOM 887 OE1 GLU A 57 4.109 -2.527 12.720 1.00 0.00 O ATOM 888 OE2 GLU A 57 3.273 -1.202 11.243 1.00 0.00 O ATOM 889 OXT GLU A 57 5.862 -3.762 8.035 1.00 0.00 O ATOM 0 H GLU A 57 3.023 -4.616 7.764 1.00 0.00 H new ATOM 0 HA GLU A 57 3.660 -2.206 9.437 1.00 0.00 H new ATOM 0 HB2 GLU A 57 2.604 -4.927 9.699 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.060 -4.796 10.665 1.00 0.00 H new ATOM 0 HG2 GLU A 57 1.571 -3.032 10.830 1.00 0.00 H new ATOM 0 HG3 GLU A 57 2.203 -4.090 12.076 1.00 0.00 H new TER 896 GLU A 57 HETATM 897 ZN ZN A 58 3.351 13.598 -2.205 1.00 0.00 ZN