USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 444 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 35 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 70 LYS NZ :NH3+ -146:sc= 0.00549 (180deg=-0.212) USER MOD Single : A 1 ILE N :NH3+ -139:sc= -1.46 (180deg=-1.49) USER MOD Single : A 4 HIS : no HD1:sc= -4.82 K(o=-4.8,f=-5.7!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.193 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -55:sc= 1.08 USER MOD Single : A 21 ASN : amide:sc= 0.0361 X(o=0.036,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 166:sc= -2.55! (180deg=-2.94) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 161:sc= -1.7 (180deg=-3.23!) USER MOD Single : A 44 CYS SG : rot 18:sc= 1.19 USER MOD Single : A 47 THR OG1 : rot -67:sc= 1.22 USER MOD Single : A 50 SER OG : rot 180:sc= 0.00947 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 145:sc= -0.337 (180deg=-1.45!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0712 USER MOD Single : A 61 SER OG : rot -53:sc= 0.631! USER MOD Single : A 62 THR OG1 : rot -84:sc= -0.18! USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 ASN : amide:sc= -0.0169 K(o=-0.017,f=-0.96) USER MOD Single : A 68 HIS : no HD1:sc= -0.508 X(o=-0.51,f=-0.06) USER MOD Single : A 71 GLN : amide:sc= -0.0479 X(o=-0.048,f=-0.26) USER MOD Single : B 196 THR OG1 : rot -55:sc= 0.853 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -2.935 17.242 -4.744 1.00 0.00 N ATOM 2 CA ILE A 1 -3.304 16.875 -6.135 1.00 0.00 C ATOM 3 C ILE A 1 -4.393 15.801 -6.143 1.00 0.00 C ATOM 4 O ILE A 1 -5.390 15.929 -6.852 1.00 0.00 O ATOM 5 CB ILE A 1 -2.065 16.394 -6.932 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.312 16.528 -8.438 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.688 14.962 -6.567 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.301 15.525 -8.991 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.807 18.272 -4.679 1.00 0.00 H new ATOM 0 H2 ILE A 1 -3.691 16.946 -4.095 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.048 16.766 -4.483 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.696 17.768 -6.622 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.224 17.032 -6.661 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.675 17.534 -8.648 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.363 16.415 -8.963 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.815 14.657 -7.144 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.457 14.907 -5.503 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.522 14.298 -6.792 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -3.421 15.685 -10.062 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -2.932 14.515 -8.814 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.263 15.651 -8.495 1.00 0.00 H new ATOM 22 N VAL A 2 -4.189 14.755 -5.333 1.00 0.00 N ATOM 23 CA VAL A 2 -5.130 13.640 -5.201 1.00 0.00 C ATOM 24 C VAL A 2 -4.382 12.343 -4.921 1.00 0.00 C ATOM 25 O VAL A 2 -3.338 12.076 -5.517 1.00 0.00 O ATOM 26 CB VAL A 2 -6.012 13.446 -6.450 1.00 0.00 C ATOM 27 CG1 VAL A 2 -5.150 13.337 -7.695 1.00 0.00 C ATOM 28 CG2 VAL A 2 -6.901 12.222 -6.287 1.00 0.00 C ATOM 0 H VAL A 2 -3.360 14.660 -4.747 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.784 13.892 -4.366 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.657 14.317 -6.563 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.788 13.200 -8.568 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.564 14.248 -7.813 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.478 12.484 -7.599 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.518 12.099 -7.177 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.280 11.337 -6.151 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.543 12.352 -5.416 1.00 0.00 H new ATOM 38 N CYS A 3 -4.917 11.541 -4.006 1.00 0.00 N ATOM 39 CA CYS A 3 -4.291 10.277 -3.648 1.00 0.00 C ATOM 40 C CYS A 3 -5.282 9.326 -2.978 1.00 0.00 C ATOM 41 O CYS A 3 -5.026 8.830 -1.881 1.00 0.00 O ATOM 42 CB CYS A 3 -3.111 10.537 -2.716 1.00 0.00 C ATOM 43 SG CYS A 3 -1.654 9.500 -3.056 1.00 0.00 S ATOM 0 H CYS A 3 -5.780 11.745 -3.501 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.942 9.801 -4.565 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.824 11.586 -2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.430 10.370 -1.687 1.00 0.00 H new ATOM 48 N HIS A 4 -6.411 9.077 -3.647 1.00 0.00 N ATOM 49 CA HIS A 4 -7.452 8.180 -3.136 1.00 0.00 C ATOM 50 C HIS A 4 -6.896 7.168 -2.135 1.00 0.00 C ATOM 51 O HIS A 4 -6.144 6.265 -2.502 1.00 0.00 O ATOM 52 CB HIS A 4 -8.121 7.445 -4.300 1.00 0.00 C ATOM 53 CG HIS A 4 -7.212 6.497 -5.021 1.00 0.00 C ATOM 54 ND1 HIS A 4 -5.922 6.819 -5.393 1.00 0.00 N ATOM 55 CD2 HIS A 4 -7.413 5.224 -5.442 1.00 0.00 C ATOM 56 CE1 HIS A 4 -5.372 5.790 -6.012 1.00 0.00 C ATOM 57 NE2 HIS A 4 -6.255 4.809 -6.054 1.00 0.00 N ATOM 0 H HIS A 4 -6.629 9.489 -4.554 1.00 0.00 H new ATOM 0 HA HIS A 4 -8.186 8.792 -2.612 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.981 6.892 -3.922 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.502 8.179 -5.010 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.316 4.644 -5.319 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.371 5.757 -6.415 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.102 3.892 -6.473 1.00 0.00 H new ATOM 66 N THR A 5 -7.268 7.334 -0.867 1.00 0.00 N ATOM 67 CA THR A 5 -6.806 6.445 0.197 1.00 0.00 C ATOM 68 C THR A 5 -6.891 4.981 -0.227 1.00 0.00 C ATOM 69 O THR A 5 -7.749 4.603 -1.025 1.00 0.00 O ATOM 70 CB THR A 5 -7.627 6.664 1.469 1.00 0.00 C ATOM 71 OG1 THR A 5 -7.322 5.677 2.439 1.00 0.00 O ATOM 72 CG2 THR A 5 -9.121 6.628 1.231 1.00 0.00 C ATOM 0 H THR A 5 -7.890 8.078 -0.551 1.00 0.00 H new ATOM 0 HA THR A 5 -5.761 6.684 0.397 1.00 0.00 H new ATOM 0 HB THR A 5 -7.356 7.660 1.820 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.856 5.835 3.246 1.00 0.00 H new ATOM 0 HG21 THR A 5 -9.644 6.790 2.174 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.396 7.411 0.524 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.401 5.657 0.823 1.00 0.00 H new ATOM 80 N THR A 6 -5.993 4.166 0.313 1.00 0.00 N ATOM 81 CA THR A 6 -5.959 2.744 -0.005 1.00 0.00 C ATOM 82 C THR A 6 -6.996 1.966 0.803 1.00 0.00 C ATOM 83 O THR A 6 -7.081 0.742 0.697 1.00 0.00 O ATOM 84 CB THR A 6 -4.562 2.184 0.258 1.00 0.00 C ATOM 85 OG1 THR A 6 -4.334 2.035 1.648 1.00 0.00 O ATOM 86 CG2 THR A 6 -3.458 3.056 -0.297 1.00 0.00 C ATOM 0 H THR A 6 -5.277 4.466 0.975 1.00 0.00 H new ATOM 0 HA THR A 6 -6.203 2.629 -1.061 1.00 0.00 H new ATOM 0 HB THR A 6 -4.535 1.220 -0.251 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.435 1.674 1.795 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.491 2.603 -0.077 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.577 3.151 -1.376 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.509 4.043 0.162 1.00 0.00 H new ATOM 94 N ALA A 7 -7.782 2.675 1.610 1.00 0.00 N ATOM 95 CA ALA A 7 -8.806 2.038 2.427 1.00 0.00 C ATOM 96 C ALA A 7 -9.796 1.263 1.565 1.00 0.00 C ATOM 97 O ALA A 7 -10.823 1.799 1.151 1.00 0.00 O ATOM 98 CB ALA A 7 -9.537 3.078 3.263 1.00 0.00 C ATOM 0 H ALA A 7 -7.728 3.688 1.714 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.313 1.330 3.093 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.299 2.588 3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.826 3.585 3.915 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.010 3.807 2.605 1.00 0.00 H new ATOM 104 N THR A 8 -9.483 -0.003 1.304 1.00 0.00 N ATOM 105 CA THR A 8 -10.347 -0.865 0.498 1.00 0.00 C ATOM 106 C THR A 8 -10.322 -0.453 -0.971 1.00 0.00 C ATOM 107 O THR A 8 -9.727 0.561 -1.336 1.00 0.00 O ATOM 108 CB THR A 8 -11.788 -0.844 1.026 1.00 0.00 C ATOM 109 OG1 THR A 8 -12.538 0.189 0.414 1.00 0.00 O ATOM 110 CG2 THR A 8 -11.880 -0.650 2.526 1.00 0.00 C ATOM 0 H THR A 8 -8.634 -0.458 1.640 1.00 0.00 H new ATOM 0 HA THR A 8 -9.961 -1.881 0.577 1.00 0.00 H new ATOM 0 HB THR A 8 -12.193 -1.825 0.778 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.079 1.046 0.541 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.927 -0.645 2.829 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.360 -1.464 3.031 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.419 0.299 2.799 1.00 0.00 H new ATOM 223 N PRO A 17 -3.553 17.232 -1.376 1.00 0.00 N ATOM 224 CA PRO A 17 -2.755 18.364 -1.851 1.00 0.00 C ATOM 225 C PRO A 17 -1.725 18.842 -0.824 1.00 0.00 C ATOM 226 O PRO A 17 -0.535 18.913 -1.131 1.00 0.00 O ATOM 227 CB PRO A 17 -3.782 19.469 -2.138 1.00 0.00 C ATOM 228 CG PRO A 17 -5.125 18.820 -2.052 1.00 0.00 C ATOM 229 CD PRO A 17 -4.969 17.591 -1.197 1.00 0.00 C ATOM 0 HA PRO A 17 -2.169 18.084 -2.726 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.694 20.280 -1.415 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.622 19.903 -3.125 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.855 19.502 -1.616 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.489 18.555 -3.045 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.203 17.795 -0.152 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.632 16.789 -1.521 1.00 0.00 H new ATOM 237 N PRO A 18 -2.153 19.188 0.408 1.00 0.00 N ATOM 238 CA PRO A 18 -1.256 19.666 1.449 1.00 0.00 C ATOM 239 C PRO A 18 -0.834 18.565 2.417 1.00 0.00 C ATOM 240 O PRO A 18 -1.039 17.379 2.157 1.00 0.00 O ATOM 241 CB PRO A 18 -2.138 20.683 2.160 1.00 0.00 C ATOM 242 CG PRO A 18 -3.508 20.084 2.106 1.00 0.00 C ATOM 243 CD PRO A 18 -3.543 19.164 0.901 1.00 0.00 C ATOM 0 HA PRO A 18 -0.318 20.056 1.055 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.813 20.842 3.188 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.108 21.653 1.663 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.723 19.530 3.020 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.266 20.862 2.019 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.854 18.156 1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.243 19.519 0.145 1.00 0.00 H new ATOM 251 N GLY A 19 -0.250 18.971 3.541 1.00 0.00 N ATOM 252 CA GLY A 19 0.184 18.016 4.542 1.00 0.00 C ATOM 253 C GLY A 19 1.490 17.337 4.179 1.00 0.00 C ATOM 254 O GLY A 19 2.499 17.515 4.861 1.00 0.00 O ATOM 0 H GLY A 19 -0.070 19.947 3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.299 18.526 5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.589 17.259 4.675 1.00 0.00 H new ATOM 258 N GLU A 20 1.470 16.550 3.107 1.00 0.00 N ATOM 259 CA GLU A 20 2.663 15.837 2.666 1.00 0.00 C ATOM 260 C GLU A 20 3.153 16.361 1.319 1.00 0.00 C ATOM 261 O GLU A 20 2.385 16.930 0.543 1.00 0.00 O ATOM 262 CB GLU A 20 2.383 14.334 2.569 1.00 0.00 C ATOM 263 CG GLU A 20 1.378 13.826 3.595 1.00 0.00 C ATOM 264 CD GLU A 20 1.802 14.110 5.024 1.00 0.00 C ATOM 265 OE1 GLU A 20 2.840 14.778 5.215 1.00 0.00 O ATOM 266 OE2 GLU A 20 1.092 13.666 5.951 1.00 0.00 O ATOM 0 H GLU A 20 0.644 16.391 2.530 1.00 0.00 H new ATOM 0 HA GLU A 20 3.445 16.008 3.406 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.013 14.107 1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.320 13.791 2.693 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.410 14.290 3.409 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.246 12.752 3.467 1.00 0.00 H new ATOM 273 N ASN A 21 4.440 16.160 1.051 1.00 0.00 N ATOM 274 CA ASN A 21 5.045 16.605 -0.200 1.00 0.00 C ATOM 275 C ASN A 21 5.245 15.426 -1.150 1.00 0.00 C ATOM 276 O ASN A 21 6.270 15.331 -1.823 1.00 0.00 O ATOM 277 CB ASN A 21 6.387 17.289 0.079 1.00 0.00 C ATOM 278 CG ASN A 21 6.566 18.566 -0.721 1.00 0.00 C ATOM 279 OD1 ASN A 21 6.584 19.663 -0.163 1.00 0.00 O ATOM 280 ND2 ASN A 21 6.702 18.428 -2.035 1.00 0.00 N ATOM 0 H ASN A 21 5.086 15.690 1.686 1.00 0.00 H new ATOM 0 HA ASN A 21 4.373 17.320 -0.674 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.461 17.517 1.142 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.198 16.600 -0.156 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.828 19.251 -2.624 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.681 17.499 -2.455 1.00 0.00 H new ATOM 287 N LEU A 22 4.256 14.530 -1.187 1.00 0.00 N ATOM 288 CA LEU A 22 4.291 13.341 -2.036 1.00 0.00 C ATOM 289 C LEU A 22 3.207 12.356 -1.602 1.00 0.00 C ATOM 290 O LEU A 22 2.378 12.674 -0.749 1.00 0.00 O ATOM 291 CB LEU A 22 5.669 12.670 -1.977 1.00 0.00 C ATOM 292 CG LEU A 22 6.430 12.595 -3.306 1.00 0.00 C ATOM 293 CD1 LEU A 22 6.350 13.911 -4.077 1.00 0.00 C ATOM 294 CD2 LEU A 22 7.880 12.219 -3.054 1.00 0.00 C ATOM 0 H LEU A 22 3.407 14.610 -0.627 1.00 0.00 H new ATOM 0 HA LEU A 22 4.103 13.647 -3.065 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.285 13.209 -1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.543 11.657 -1.594 1.00 0.00 H new ATOM 0 HG LEU A 22 5.959 11.826 -3.918 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.901 13.818 -5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.307 14.144 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.785 14.711 -3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.413 12.168 -4.003 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.345 12.971 -2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.924 11.248 -2.561 1.00 0.00 H new ATOM 306 N CYS A 23 3.211 11.163 -2.192 1.00 0.00 N ATOM 307 CA CYS A 23 2.217 10.146 -1.855 1.00 0.00 C ATOM 308 C CYS A 23 2.880 8.878 -1.321 1.00 0.00 C ATOM 309 O CYS A 23 3.207 7.960 -2.072 1.00 0.00 O ATOM 310 CB CYS A 23 1.359 9.826 -3.072 1.00 0.00 C ATOM 311 SG CYS A 23 -0.144 10.845 -3.205 1.00 0.00 S ATOM 0 H CYS A 23 3.886 10.878 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 23 1.579 10.545 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.958 9.961 -3.972 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.071 8.775 -3.035 1.00 0.00 H new ATOM 316 N TYR A 24 3.084 8.860 -0.013 1.00 0.00 N ATOM 317 CA TYR A 24 3.713 7.756 0.681 1.00 0.00 C ATOM 318 C TYR A 24 2.751 6.587 0.899 1.00 0.00 C ATOM 319 O TYR A 24 1.683 6.754 1.479 1.00 0.00 O ATOM 320 CB TYR A 24 4.195 8.275 2.024 1.00 0.00 C ATOM 321 CG TYR A 24 5.182 7.380 2.697 1.00 0.00 C ATOM 322 CD1 TYR A 24 6.345 7.007 2.053 1.00 0.00 C ATOM 323 CD2 TYR A 24 4.949 6.918 3.978 1.00 0.00 C ATOM 324 CE1 TYR A 24 7.267 6.185 2.674 1.00 0.00 C ATOM 325 CE2 TYR A 24 5.859 6.095 4.613 1.00 0.00 C ATOM 326 CZ TYR A 24 7.019 5.731 3.956 1.00 0.00 C ATOM 327 OH TYR A 24 7.931 4.914 4.584 1.00 0.00 O ATOM 0 H TYR A 24 2.811 9.626 0.603 1.00 0.00 H new ATOM 0 HA TYR A 24 4.538 7.380 0.075 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.646 9.257 1.883 1.00 0.00 H new ATOM 0 HB3 TYR A 24 3.335 8.411 2.680 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.537 7.362 1.051 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.042 7.204 4.490 1.00 0.00 H new ATOM 0 HE1 TYR A 24 8.174 5.900 2.162 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.666 5.739 5.614 1.00 0.00 H new ATOM 0 HH TYR A 24 7.604 4.687 5.480 1.00 0.00 H new ATOM 337 N ARG A 25 3.145 5.399 0.451 1.00 0.00 N ATOM 338 CA ARG A 25 2.315 4.208 0.618 1.00 0.00 C ATOM 339 C ARG A 25 3.171 2.947 0.584 1.00 0.00 C ATOM 340 O ARG A 25 4.082 2.831 -0.237 1.00 0.00 O ATOM 341 CB ARG A 25 1.243 4.146 -0.474 1.00 0.00 C ATOM 342 CG ARG A 25 1.800 3.895 -1.868 1.00 0.00 C ATOM 343 CD ARG A 25 1.385 2.532 -2.402 1.00 0.00 C ATOM 344 NE ARG A 25 2.019 2.228 -3.682 1.00 0.00 N ATOM 345 CZ ARG A 25 3.271 1.795 -3.806 1.00 0.00 C ATOM 346 NH1 ARG A 25 4.029 1.618 -2.731 1.00 0.00 N ATOM 347 NH2 ARG A 25 3.768 1.538 -5.008 1.00 0.00 N ATOM 0 H ARG A 25 4.030 5.234 -0.029 1.00 0.00 H new ATOM 0 HA ARG A 25 1.824 4.268 1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.533 3.356 -0.229 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.687 5.084 -0.478 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.450 4.674 -2.546 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.888 3.960 -1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.648 1.763 -1.676 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.302 2.503 -2.518 1.00 0.00 H new ATOM 0 HE ARG A 25 1.469 2.355 -4.532 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.652 1.814 -1.804 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.988 1.286 -2.832 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.191 1.672 -5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.728 1.206 -5.103 1.00 0.00 H new ATOM 361 N LYS A 26 2.885 2.002 1.478 1.00 0.00 N ATOM 362 CA LYS A 26 3.650 0.761 1.527 1.00 0.00 C ATOM 363 C LYS A 26 3.180 -0.211 0.451 1.00 0.00 C ATOM 364 O LYS A 26 1.995 -0.262 0.123 1.00 0.00 O ATOM 365 CB LYS A 26 3.540 0.110 2.906 1.00 0.00 C ATOM 366 CG LYS A 26 3.645 1.097 4.057 1.00 0.00 C ATOM 367 CD LYS A 26 4.126 0.418 5.330 1.00 0.00 C ATOM 368 CE LYS A 26 5.216 1.225 6.018 1.00 0.00 C ATOM 369 NZ LYS A 26 5.236 0.992 7.490 1.00 0.00 N ATOM 0 H LYS A 26 2.138 2.071 2.170 1.00 0.00 H new ATOM 0 HA LYS A 26 4.695 1.007 1.339 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.587 -0.415 2.975 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.325 -0.639 3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.333 1.899 3.789 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.673 1.557 4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.286 0.285 6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.504 -0.576 5.092 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.185 0.960 5.595 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.062 2.286 5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.993 1.560 7.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.320 1.269 7.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.409 -0.016 7.680 1.00 0.00 H new ATOM 383 N MET A 27 4.117 -0.979 -0.100 1.00 0.00 N ATOM 384 CA MET A 27 3.786 -1.942 -1.142 1.00 0.00 C ATOM 385 C MET A 27 4.778 -3.101 -1.162 1.00 0.00 C ATOM 386 O MET A 27 5.964 -2.923 -0.884 1.00 0.00 O ATOM 387 CB MET A 27 3.763 -1.254 -2.508 1.00 0.00 C ATOM 388 CG MET A 27 3.428 -2.189 -3.659 1.00 0.00 C ATOM 389 SD MET A 27 1.685 -2.644 -3.698 1.00 0.00 S ATOM 390 CE MET A 27 0.931 -1.059 -4.056 1.00 0.00 C ATOM 0 H MET A 27 5.104 -0.953 0.157 1.00 0.00 H new ATOM 0 HA MET A 27 2.797 -2.345 -0.923 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.033 -0.445 -2.485 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.737 -0.800 -2.692 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.696 -1.710 -4.601 1.00 0.00 H new ATOM 0 HG3 MET A 27 4.033 -3.092 -3.577 1.00 0.00 H new ATOM 0 HE1 MET A 27 -0.106 -1.209 -4.356 1.00 0.00 H new ATOM 0 HE2 MET A 27 0.964 -0.431 -3.166 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.476 -0.571 -4.864 1.00 0.00 H new ATOM 400 N TRP A 28 4.280 -4.287 -1.494 1.00 0.00 N ATOM 401 CA TRP A 28 5.116 -5.478 -1.555 1.00 0.00 C ATOM 402 C TRP A 28 4.597 -6.451 -2.614 1.00 0.00 C ATOM 403 O TRP A 28 3.848 -6.061 -3.510 1.00 0.00 O ATOM 404 CB TRP A 28 5.164 -6.159 -0.184 1.00 0.00 C ATOM 405 CG TRP A 28 6.529 -6.652 0.202 1.00 0.00 C ATOM 406 CD1 TRP A 28 7.675 -6.583 -0.542 1.00 0.00 C ATOM 407 CD2 TRP A 28 6.890 -7.294 1.430 1.00 0.00 C ATOM 408 NE1 TRP A 28 8.722 -7.140 0.150 1.00 0.00 N ATOM 409 CE2 TRP A 28 8.265 -7.584 1.363 1.00 0.00 C ATOM 410 CE3 TRP A 28 6.182 -7.650 2.582 1.00 0.00 C ATOM 411 CZ2 TRP A 28 8.945 -8.214 2.403 1.00 0.00 C ATOM 412 CZ3 TRP A 28 6.857 -8.276 3.612 1.00 0.00 C ATOM 413 CH2 TRP A 28 8.227 -8.551 3.517 1.00 0.00 C ATOM 0 H TRP A 28 3.300 -4.448 -1.725 1.00 0.00 H new ATOM 0 HA TRP A 28 6.126 -5.177 -1.835 1.00 0.00 H new ATOM 0 HB2 TRP A 28 4.815 -5.456 0.572 1.00 0.00 H new ATOM 0 HB3 TRP A 28 4.471 -7.000 -0.182 1.00 0.00 H new ATOM 0 HD1 TRP A 28 7.746 -6.153 -1.530 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.683 -7.212 -0.184 1.00 0.00 H new ATOM 0 HE3 TRP A 28 5.126 -7.439 2.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 10.001 -8.429 2.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.319 -8.558 4.505 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.727 -9.039 4.341 1.00 0.00 H new ATOM 424 N CYS A 29 5.004 -7.718 -2.504 1.00 0.00 N ATOM 425 CA CYS A 29 4.595 -8.768 -3.442 1.00 0.00 C ATOM 426 C CYS A 29 5.501 -8.812 -4.672 1.00 0.00 C ATOM 427 O CYS A 29 5.519 -9.805 -5.400 1.00 0.00 O ATOM 428 CB CYS A 29 3.139 -8.593 -3.879 1.00 0.00 C ATOM 429 SG CYS A 29 2.171 -10.139 -3.863 1.00 0.00 S ATOM 0 H CYS A 29 5.625 -8.045 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 29 4.689 -9.715 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.658 -7.868 -3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.120 -8.174 -4.885 1.00 0.00 H new ATOM 434 N ASP A 30 6.249 -7.737 -4.907 1.00 0.00 N ATOM 435 CA ASP A 30 7.148 -7.671 -6.054 1.00 0.00 C ATOM 436 C ASP A 30 8.099 -8.864 -6.072 1.00 0.00 C ATOM 437 O ASP A 30 8.781 -9.141 -5.085 1.00 0.00 O ATOM 438 CB ASP A 30 7.945 -6.366 -6.024 1.00 0.00 C ATOM 439 CG ASP A 30 7.079 -5.153 -6.306 1.00 0.00 C ATOM 440 OD1 ASP A 30 6.544 -5.055 -7.429 1.00 0.00 O ATOM 441 OD2 ASP A 30 6.935 -4.304 -5.401 1.00 0.00 O ATOM 0 H ASP A 30 6.250 -6.903 -4.320 1.00 0.00 H new ATOM 0 HA ASP A 30 6.545 -7.701 -6.961 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.416 -6.254 -5.048 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.747 -6.416 -6.761 1.00 0.00 H new ATOM 446 N ALA A 31 8.136 -9.570 -7.199 1.00 0.00 N ATOM 447 CA ALA A 31 9.000 -10.738 -7.346 1.00 0.00 C ATOM 448 C ALA A 31 8.540 -11.873 -6.435 1.00 0.00 C ATOM 449 O ALA A 31 7.991 -12.872 -6.901 1.00 0.00 O ATOM 450 CB ALA A 31 10.447 -10.370 -7.049 1.00 0.00 C ATOM 0 H ALA A 31 7.577 -9.353 -8.024 1.00 0.00 H new ATOM 0 HA ALA A 31 8.934 -11.083 -8.378 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.077 -11.252 -7.163 1.00 0.00 H new ATOM 0 HB2 ALA A 31 10.776 -9.597 -7.743 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.525 -9.998 -6.028 1.00 0.00 H new ATOM 456 N PHE A 32 8.763 -11.709 -5.137 1.00 0.00 N ATOM 457 CA PHE A 32 8.366 -12.714 -4.158 1.00 0.00 C ATOM 458 C PHE A 32 6.848 -12.732 -4.002 1.00 0.00 C ATOM 459 O PHE A 32 6.132 -12.187 -4.838 1.00 0.00 O ATOM 460 CB PHE A 32 9.028 -12.429 -2.807 1.00 0.00 C ATOM 461 CG PHE A 32 10.495 -12.115 -2.905 1.00 0.00 C ATOM 462 CD1 PHE A 32 10.927 -10.809 -3.074 1.00 0.00 C ATOM 463 CD2 PHE A 32 11.440 -13.124 -2.822 1.00 0.00 C ATOM 464 CE1 PHE A 32 12.275 -10.516 -3.162 1.00 0.00 C ATOM 465 CE2 PHE A 32 12.790 -12.838 -2.909 1.00 0.00 C ATOM 466 CZ PHE A 32 13.207 -11.532 -3.079 1.00 0.00 C ATOM 0 H PHE A 32 9.217 -10.888 -4.737 1.00 0.00 H new ATOM 0 HA PHE A 32 8.694 -13.691 -4.512 1.00 0.00 H new ATOM 0 HB2 PHE A 32 8.517 -11.591 -2.332 1.00 0.00 H new ATOM 0 HB3 PHE A 32 8.894 -13.294 -2.157 1.00 0.00 H new ATOM 0 HD1 PHE A 32 10.202 -10.011 -3.138 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.119 -14.146 -2.688 1.00 0.00 H new ATOM 0 HE1 PHE A 32 12.599 -9.494 -3.295 1.00 0.00 H new ATOM 0 HE2 PHE A 32 13.517 -13.634 -2.844 1.00 0.00 H new ATOM 0 HZ PHE A 32 14.261 -11.306 -3.147 1.00 0.00 H new ATOM 476 N CYS A 33 6.367 -13.356 -2.928 1.00 0.00 N ATOM 477 CA CYS A 33 4.932 -13.446 -2.641 1.00 0.00 C ATOM 478 C CYS A 33 4.224 -14.453 -3.553 1.00 0.00 C ATOM 479 O CYS A 33 3.490 -15.316 -3.073 1.00 0.00 O ATOM 480 CB CYS A 33 4.269 -12.056 -2.713 1.00 0.00 C ATOM 481 SG CYS A 33 3.509 -11.603 -4.319 1.00 0.00 S ATOM 0 H CYS A 33 6.957 -13.813 -2.233 1.00 0.00 H new ATOM 0 HA CYS A 33 4.827 -13.818 -1.622 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.499 -12.003 -1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.020 -11.305 -2.465 1.00 0.00 H new ATOM 486 N SER A 34 4.441 -14.344 -4.861 1.00 0.00 N ATOM 487 CA SER A 34 3.809 -15.255 -5.812 1.00 0.00 C ATOM 488 C SER A 34 2.293 -15.276 -5.614 1.00 0.00 C ATOM 489 O SER A 34 1.698 -16.333 -5.404 1.00 0.00 O ATOM 490 CB SER A 34 4.380 -16.666 -5.653 1.00 0.00 C ATOM 491 OG SER A 34 4.534 -17.301 -6.911 1.00 0.00 O ATOM 0 H SER A 34 5.045 -13.640 -5.285 1.00 0.00 H new ATOM 0 HA SER A 34 4.021 -14.899 -6.820 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.344 -16.616 -5.147 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.719 -17.260 -5.021 1.00 0.00 H new ATOM 0 HG SER A 34 4.902 -18.200 -6.781 1.00 0.00 H new ATOM 497 N SER A 35 1.679 -14.098 -5.681 1.00 0.00 N ATOM 498 CA SER A 35 0.236 -13.968 -5.507 1.00 0.00 C ATOM 499 C SER A 35 -0.178 -14.300 -4.076 1.00 0.00 C ATOM 500 O SER A 35 -1.244 -14.868 -3.846 1.00 0.00 O ATOM 501 CB SER A 35 -0.507 -14.877 -6.488 1.00 0.00 C ATOM 502 OG SER A 35 -1.755 -14.316 -6.859 1.00 0.00 O ATOM 0 H SER A 35 2.161 -13.216 -5.855 1.00 0.00 H new ATOM 0 HA SER A 35 -0.031 -12.931 -5.711 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.104 -15.033 -7.377 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.665 -15.855 -6.034 1.00 0.00 H new ATOM 0 HG SER A 35 -2.209 -14.915 -7.487 1.00 0.00 H new ATOM 508 N ARG A 36 0.672 -13.945 -3.115 1.00 0.00 N ATOM 509 CA ARG A 36 0.383 -14.213 -1.710 1.00 0.00 C ATOM 510 C ARG A 36 0.902 -13.099 -0.799 1.00 0.00 C ATOM 511 O ARG A 36 0.960 -13.265 0.419 1.00 0.00 O ATOM 512 CB ARG A 36 0.993 -15.554 -1.294 1.00 0.00 C ATOM 513 CG ARG A 36 -0.040 -16.594 -0.893 1.00 0.00 C ATOM 514 CD ARG A 36 0.331 -17.979 -1.400 1.00 0.00 C ATOM 515 NE ARG A 36 0.800 -18.847 -0.322 1.00 0.00 N ATOM 516 CZ ARG A 36 2.037 -18.815 0.169 1.00 0.00 C ATOM 517 NH1 ARG A 36 2.933 -17.967 -0.322 1.00 0.00 N ATOM 518 NH2 ARG A 36 2.379 -19.634 1.155 1.00 0.00 N ATOM 0 H ARG A 36 1.561 -13.474 -3.283 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.701 -14.255 -1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.588 -15.945 -2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.675 -15.390 -0.459 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.132 -16.616 0.193 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.015 -16.310 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.535 -18.433 -1.881 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.108 -17.891 -2.159 1.00 0.00 H new ATOM 0 HE ARG A 36 0.142 -19.516 0.077 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.675 -17.335 -1.080 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.879 -17.948 0.059 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.695 -20.287 1.536 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.326 -19.610 1.532 1.00 0.00 H new ATOM 532 N GLY A 37 1.281 -11.968 -1.388 1.00 0.00 N ATOM 533 CA GLY A 37 1.786 -10.858 -0.602 1.00 0.00 C ATOM 534 C GLY A 37 0.686 -9.936 -0.109 1.00 0.00 C ATOM 535 O GLY A 37 0.613 -9.644 1.084 1.00 0.00 O ATOM 0 H GLY A 37 1.247 -11.801 -2.394 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.338 -11.247 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.492 -10.285 -1.203 1.00 0.00 H new ATOM 539 N LYS A 38 -0.163 -9.472 -1.031 1.00 0.00 N ATOM 540 CA LYS A 38 -1.267 -8.567 -0.690 1.00 0.00 C ATOM 541 C LYS A 38 -0.857 -7.589 0.406 1.00 0.00 C ATOM 542 O LYS A 38 -1.245 -7.740 1.563 1.00 0.00 O ATOM 543 CB LYS A 38 -2.502 -9.360 -0.252 1.00 0.00 C ATOM 544 CG LYS A 38 -2.232 -10.357 0.863 1.00 0.00 C ATOM 545 CD LYS A 38 -1.701 -11.676 0.319 1.00 0.00 C ATOM 546 CE LYS A 38 -2.599 -12.844 0.699 1.00 0.00 C ATOM 547 NZ LYS A 38 -3.212 -13.486 -0.497 1.00 0.00 N ATOM 0 H LYS A 38 -0.107 -9.708 -2.022 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.516 -7.996 -1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -3.272 -8.662 0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.903 -9.894 -1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.511 -9.935 1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -3.151 -10.537 1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.621 -11.616 -0.766 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.696 -11.850 0.703 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.019 -13.584 1.250 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.386 -12.494 1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.542 -14.440 -0.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -4.018 -12.915 -0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.505 -13.552 -1.257 1.00 0.00 H new ATOM 627 N GLY A 43 -0.475 5.916 2.607 1.00 0.00 N ATOM 628 CA GLY A 43 -1.012 6.696 1.512 1.00 0.00 C ATOM 629 C GLY A 43 -0.825 8.174 1.783 1.00 0.00 C ATOM 630 O GLY A 43 -1.641 8.792 2.467 1.00 0.00 O ATOM 0 HA2 GLY A 43 -0.513 6.423 0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.071 6.474 1.382 1.00 0.00 H new ATOM 634 N CYS A 44 0.269 8.734 1.277 1.00 0.00 N ATOM 635 CA CYS A 44 0.587 10.140 1.499 1.00 0.00 C ATOM 636 C CYS A 44 1.132 10.348 2.908 1.00 0.00 C ATOM 637 O CYS A 44 0.402 10.241 3.893 1.00 0.00 O ATOM 638 CB CYS A 44 -0.651 11.020 1.270 1.00 0.00 C ATOM 639 SG CYS A 44 -0.352 12.506 0.257 1.00 0.00 S ATOM 0 H CYS A 44 0.952 8.234 0.709 1.00 0.00 H new ATOM 0 HA CYS A 44 1.354 10.433 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.423 10.419 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.044 11.330 2.238 1.00 0.00 H new ATOM 0 HG CYS A 44 0.757 12.363 -0.406 1.00 0.00 H new ATOM 644 N ALA A 45 2.430 10.637 2.991 1.00 0.00 N ATOM 645 CA ALA A 45 3.091 10.855 4.273 1.00 0.00 C ATOM 646 C ALA A 45 4.526 11.323 4.078 1.00 0.00 C ATOM 647 O ALA A 45 5.190 10.924 3.126 1.00 0.00 O ATOM 648 CB ALA A 45 3.076 9.579 5.098 1.00 0.00 C ATOM 0 H ALA A 45 3.045 10.725 2.182 1.00 0.00 H new ATOM 0 HA ALA A 45 2.543 11.634 4.803 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.573 9.757 6.052 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.045 9.274 5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.600 8.790 4.558 1.00 0.00 H new ATOM 654 N ALA A 46 4.999 12.161 4.996 1.00 0.00 N ATOM 655 CA ALA A 46 6.361 12.681 4.944 1.00 0.00 C ATOM 656 C ALA A 46 6.718 13.192 3.549 1.00 0.00 C ATOM 657 O ALA A 46 6.630 14.390 3.283 1.00 0.00 O ATOM 658 CB ALA A 46 7.348 11.611 5.390 1.00 0.00 C ATOM 0 H ALA A 46 4.454 12.496 5.790 1.00 0.00 H new ATOM 0 HA ALA A 46 6.421 13.528 5.627 1.00 0.00 H new ATOM 0 HB1 ALA A 46 8.361 12.010 5.347 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.120 11.309 6.412 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.270 10.747 4.730 1.00 0.00 H new ATOM 664 N THR A 47 7.113 12.270 2.666 1.00 0.00 N ATOM 665 CA THR A 47 7.486 12.606 1.283 1.00 0.00 C ATOM 666 C THR A 47 8.409 11.543 0.679 1.00 0.00 C ATOM 667 O THR A 47 9.549 11.835 0.318 1.00 0.00 O ATOM 668 CB THR A 47 8.179 13.975 1.214 1.00 0.00 C ATOM 669 OG1 THR A 47 8.812 14.154 -0.040 1.00 0.00 O ATOM 670 CG2 THR A 47 9.228 14.169 2.288 1.00 0.00 C ATOM 0 H THR A 47 7.184 11.276 2.884 1.00 0.00 H new ATOM 0 HA THR A 47 6.563 12.642 0.705 1.00 0.00 H new ATOM 0 HB THR A 47 7.386 14.708 1.365 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.556 13.521 -0.124 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.679 15.156 2.182 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.763 14.086 3.270 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.999 13.405 2.186 1.00 0.00 H new ATOM 678 N CYS A 48 7.909 10.314 0.564 1.00 0.00 N ATOM 679 CA CYS A 48 8.693 9.213 -0.005 1.00 0.00 C ATOM 680 C CYS A 48 10.126 9.200 0.531 1.00 0.00 C ATOM 681 O CYS A 48 11.082 9.174 -0.245 1.00 0.00 O ATOM 682 CB CYS A 48 8.717 9.316 -1.531 1.00 0.00 C ATOM 683 SG CYS A 48 9.511 7.897 -2.353 1.00 0.00 S ATOM 0 H CYS A 48 6.967 10.053 0.856 1.00 0.00 H new ATOM 0 HA CYS A 48 8.212 8.281 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.694 9.409 -1.895 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.241 10.228 -1.816 1.00 0.00 H new ATOM 688 N PRO A 49 10.303 9.197 1.865 1.00 0.00 N ATOM 689 CA PRO A 49 11.637 9.165 2.471 1.00 0.00 C ATOM 690 C PRO A 49 12.443 7.979 1.955 1.00 0.00 C ATOM 691 O PRO A 49 13.674 8.000 1.942 1.00 0.00 O ATOM 692 CB PRO A 49 11.357 9.010 3.969 1.00 0.00 C ATOM 693 CG PRO A 49 9.963 9.501 4.157 1.00 0.00 C ATOM 694 CD PRO A 49 9.232 9.202 2.877 1.00 0.00 C ATOM 0 HA PRO A 49 12.222 10.054 2.237 1.00 0.00 H new ATOM 0 HB2 PRO A 49 11.454 7.971 4.283 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.063 9.590 4.564 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.487 9.004 5.002 1.00 0.00 H new ATOM 0 HG3 PRO A 49 9.953 10.570 4.370 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.718 8.242 2.923 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.477 9.958 2.659 1.00 0.00 H new ATOM 702 N SER A 50 11.722 6.948 1.527 1.00 0.00 N ATOM 703 CA SER A 50 12.330 5.736 0.997 1.00 0.00 C ATOM 704 C SER A 50 13.267 6.048 -0.164 1.00 0.00 C ATOM 705 O SER A 50 13.433 7.207 -0.548 1.00 0.00 O ATOM 706 CB SER A 50 11.230 4.780 0.538 1.00 0.00 C ATOM 707 OG SER A 50 11.689 3.439 0.524 1.00 0.00 O ATOM 0 H SER A 50 10.702 6.930 1.538 1.00 0.00 H new ATOM 0 HA SER A 50 12.921 5.271 1.786 1.00 0.00 H new ATOM 0 HB2 SER A 50 10.370 4.866 1.202 1.00 0.00 H new ATOM 0 HB3 SER A 50 10.892 5.062 -0.459 1.00 0.00 H new ATOM 0 HG SER A 50 10.965 2.848 0.228 1.00 0.00 H new ATOM 713 N LYS A 51 13.879 5.006 -0.724 1.00 0.00 N ATOM 714 CA LYS A 51 14.800 5.167 -1.846 1.00 0.00 C ATOM 715 C LYS A 51 15.436 3.834 -2.228 1.00 0.00 C ATOM 716 O LYS A 51 15.482 3.472 -3.403 1.00 0.00 O ATOM 717 CB LYS A 51 15.892 6.185 -1.503 1.00 0.00 C ATOM 718 CG LYS A 51 16.538 5.949 -0.147 1.00 0.00 C ATOM 719 CD LYS A 51 17.484 7.080 0.223 1.00 0.00 C ATOM 720 CE LYS A 51 16.724 8.340 0.604 1.00 0.00 C ATOM 721 NZ LYS A 51 17.608 9.538 0.621 1.00 0.00 N ATOM 0 H LYS A 51 13.753 4.041 -0.418 1.00 0.00 H new ATOM 0 HA LYS A 51 14.227 5.534 -2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 51 16.662 6.153 -2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 51 15.463 7.187 -1.523 1.00 0.00 H new ATOM 0 HG2 LYS A 51 15.764 5.857 0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 51 17.085 5.006 -0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 51 18.116 6.770 1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 51 18.145 7.293 -0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 51 15.909 8.500 -0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 51 16.272 8.208 1.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 17.052 10.376 0.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.371 9.396 1.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 18.019 9.679 -0.324 1.00 0.00 H new ATOM 735 N LYS A 52 15.928 3.110 -1.228 1.00 0.00 N ATOM 736 CA LYS A 52 16.564 1.817 -1.462 1.00 0.00 C ATOM 737 C LYS A 52 15.522 0.742 -1.765 1.00 0.00 C ATOM 738 O LYS A 52 14.395 0.804 -1.276 1.00 0.00 O ATOM 739 CB LYS A 52 17.399 1.406 -0.247 1.00 0.00 C ATOM 740 CG LYS A 52 16.672 1.579 1.078 1.00 0.00 C ATOM 741 CD LYS A 52 17.212 2.767 1.859 1.00 0.00 C ATOM 742 CE LYS A 52 18.573 2.465 2.464 1.00 0.00 C ATOM 743 NZ LYS A 52 19.682 3.024 1.642 1.00 0.00 N ATOM 0 H LYS A 52 15.899 3.395 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 52 17.219 1.916 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 52 17.695 0.363 -0.356 1.00 0.00 H new ATOM 0 HB3 LYS A 52 18.315 1.997 -0.229 1.00 0.00 H new ATOM 0 HG2 LYS A 52 15.606 1.717 0.894 1.00 0.00 H new ATOM 0 HG3 LYS A 52 16.778 0.672 1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 52 17.290 3.632 1.200 1.00 0.00 H new ATOM 0 HD3 LYS A 52 16.511 3.032 2.651 1.00 0.00 H new ATOM 0 HE2 LYS A 52 18.623 2.879 3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 52 18.698 1.386 2.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 20.451 3.340 2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 20.039 2.291 0.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 19.331 3.831 1.089 1.00 0.00 H new ATOM 757 N PRO A 53 15.888 -0.264 -2.582 1.00 0.00 N ATOM 758 CA PRO A 53 14.978 -1.355 -2.949 1.00 0.00 C ATOM 759 C PRO A 53 14.481 -2.130 -1.733 1.00 0.00 C ATOM 760 O PRO A 53 13.286 -2.393 -1.599 1.00 0.00 O ATOM 761 CB PRO A 53 15.834 -2.263 -3.839 1.00 0.00 C ATOM 762 CG PRO A 53 16.949 -1.399 -4.316 1.00 0.00 C ATOM 763 CD PRO A 53 17.211 -0.416 -3.212 1.00 0.00 C ATOM 0 HA PRO A 53 14.080 -0.979 -3.440 1.00 0.00 H new ATOM 0 HB2 PRO A 53 16.211 -3.120 -3.281 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.255 -2.656 -4.674 1.00 0.00 H new ATOM 0 HG2 PRO A 53 17.838 -1.992 -4.530 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.678 -0.886 -5.239 1.00 0.00 H new ATOM 0 HD2 PRO A 53 17.953 -0.790 -2.507 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.586 0.532 -3.597 1.00 0.00 H new ATOM 771 N TYR A 54 15.408 -2.499 -0.854 1.00 0.00 N ATOM 772 CA TYR A 54 15.063 -3.256 0.359 1.00 0.00 C ATOM 773 C TYR A 54 14.175 -2.429 1.286 1.00 0.00 C ATOM 774 O TYR A 54 14.632 -1.909 2.304 1.00 0.00 O ATOM 775 CB TYR A 54 16.339 -3.689 1.090 1.00 0.00 C ATOM 776 CG TYR A 54 17.579 -3.203 0.394 1.00 0.00 C ATOM 777 CD1 TYR A 54 18.132 -3.928 -0.648 1.00 0.00 C ATOM 778 CD2 TYR A 54 18.157 -1.993 0.737 1.00 0.00 C ATOM 779 CE1 TYR A 54 19.238 -3.468 -1.324 1.00 0.00 C ATOM 780 CE2 TYR A 54 19.260 -1.518 0.065 1.00 0.00 C ATOM 781 CZ TYR A 54 19.801 -2.259 -0.967 1.00 0.00 C ATOM 782 OH TYR A 54 20.904 -1.789 -1.644 1.00 0.00 O ATOM 0 H TYR A 54 16.402 -2.290 -0.952 1.00 0.00 H new ATOM 0 HA TYR A 54 14.506 -4.144 0.061 1.00 0.00 H new ATOM 0 HB2 TYR A 54 16.321 -3.304 2.110 1.00 0.00 H new ATOM 0 HB3 TYR A 54 16.365 -4.776 1.160 1.00 0.00 H new ATOM 0 HD1 TYR A 54 17.688 -4.870 -0.935 1.00 0.00 H new ATOM 0 HD2 TYR A 54 17.736 -1.413 1.545 1.00 0.00 H new ATOM 0 HE1 TYR A 54 19.663 -4.049 -2.129 1.00 0.00 H new ATOM 0 HE2 TYR A 54 19.700 -0.572 0.343 1.00 0.00 H new ATOM 0 HH TYR A 54 21.174 -0.925 -1.269 1.00 0.00 H new ATOM 838 N THR A 58 7.239 3.597 -1.133 1.00 0.00 N ATOM 839 CA THR A 58 7.743 4.357 -2.272 1.00 0.00 C ATOM 840 C THR A 58 6.940 5.639 -2.453 1.00 0.00 C ATOM 841 O THR A 58 6.128 5.999 -1.599 1.00 0.00 O ATOM 842 CB THR A 58 7.684 3.519 -3.552 1.00 0.00 C ATOM 843 OG1 THR A 58 8.234 4.233 -4.644 1.00 0.00 O ATOM 844 CG2 THR A 58 6.280 3.104 -3.937 1.00 0.00 C ATOM 0 HA THR A 58 8.783 4.616 -2.073 1.00 0.00 H new ATOM 0 HB THR A 58 8.262 2.621 -3.333 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.189 3.680 -5.452 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.313 2.513 -4.853 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.844 2.507 -3.136 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.670 3.992 -4.100 1.00 0.00 H new ATOM 852 N CYS A 59 7.163 6.323 -3.568 1.00 0.00 N ATOM 853 CA CYS A 59 6.449 7.562 -3.855 1.00 0.00 C ATOM 854 C CYS A 59 5.323 7.305 -4.850 1.00 0.00 C ATOM 855 O CYS A 59 5.509 6.609 -5.849 1.00 0.00 O ATOM 856 CB CYS A 59 7.397 8.644 -4.396 1.00 0.00 C ATOM 857 SG CYS A 59 9.172 8.227 -4.326 1.00 0.00 S ATOM 0 H CYS A 59 7.830 6.043 -4.287 1.00 0.00 H new ATOM 0 HA CYS A 59 6.023 7.926 -2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.130 8.854 -5.432 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.233 9.563 -3.833 1.00 0.00 H new ATOM 862 N CYS A 60 4.152 7.862 -4.565 1.00 0.00 N ATOM 863 CA CYS A 60 2.989 7.684 -5.428 1.00 0.00 C ATOM 864 C CYS A 60 2.426 9.027 -5.891 1.00 0.00 C ATOM 865 O CYS A 60 1.293 9.103 -6.364 1.00 0.00 O ATOM 866 CB CYS A 60 1.909 6.897 -4.676 1.00 0.00 C ATOM 867 SG CYS A 60 1.641 5.211 -5.315 1.00 0.00 S ATOM 0 H CYS A 60 3.982 8.441 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 60 3.302 7.130 -6.313 1.00 0.00 H new ATOM 0 HB2 CYS A 60 2.185 6.836 -3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.970 7.448 -4.728 1.00 0.00 H new ATOM 872 N SER A 61 3.216 10.090 -5.737 1.00 0.00 N ATOM 873 CA SER A 61 2.779 11.427 -6.125 1.00 0.00 C ATOM 874 C SER A 61 2.564 11.524 -7.634 1.00 0.00 C ATOM 875 O SER A 61 3.500 11.768 -8.394 1.00 0.00 O ATOM 876 CB SER A 61 3.798 12.473 -5.657 1.00 0.00 C ATOM 877 OG SER A 61 3.944 13.517 -6.605 1.00 0.00 O ATOM 0 H SER A 61 4.158 10.050 -5.348 1.00 0.00 H new ATOM 0 HA SER A 61 1.823 11.625 -5.641 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.480 12.890 -4.701 1.00 0.00 H new ATOM 0 HB3 SER A 61 4.763 11.994 -5.491 1.00 0.00 H new ATOM 0 HG SER A 61 4.142 13.134 -7.485 1.00 0.00 H new ATOM 883 N THR A 62 1.315 11.333 -8.055 1.00 0.00 N ATOM 884 CA THR A 62 0.946 11.397 -9.469 1.00 0.00 C ATOM 885 C THR A 62 -0.469 10.861 -9.674 1.00 0.00 C ATOM 886 O THR A 62 -0.664 9.808 -10.281 1.00 0.00 O ATOM 887 CB THR A 62 1.935 10.605 -10.335 1.00 0.00 C ATOM 888 OG1 THR A 62 2.672 9.682 -9.551 1.00 0.00 O ATOM 889 CG2 THR A 62 2.927 11.484 -11.067 1.00 0.00 C ATOM 0 H THR A 62 0.534 11.131 -7.431 1.00 0.00 H new ATOM 0 HA THR A 62 0.980 12.442 -9.777 1.00 0.00 H new ATOM 0 HB THR A 62 1.319 10.088 -11.071 1.00 0.00 H new ATOM 0 HG1 THR A 62 3.440 10.137 -9.146 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.596 10.861 -11.660 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.391 12.169 -11.724 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.509 12.056 -10.344 1.00 0.00 H new ATOM 897 N ASP A 63 -1.455 11.590 -9.159 1.00 0.00 N ATOM 898 CA ASP A 63 -2.850 11.183 -9.282 1.00 0.00 C ATOM 899 C ASP A 63 -3.097 9.880 -8.525 1.00 0.00 C ATOM 900 O ASP A 63 -2.285 9.474 -7.694 1.00 0.00 O ATOM 901 CB ASP A 63 -3.231 11.017 -10.756 1.00 0.00 C ATOM 902 CG ASP A 63 -4.610 11.568 -11.062 1.00 0.00 C ATOM 903 OD1 ASP A 63 -5.551 11.269 -10.297 1.00 0.00 O ATOM 904 OD2 ASP A 63 -4.749 12.299 -12.066 1.00 0.00 O ATOM 0 H ASP A 63 -1.313 12.464 -8.653 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.474 11.963 -8.845 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.494 11.524 -11.378 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.198 9.960 -11.020 1.00 0.00 H new ATOM 909 N LYS A 64 -4.218 9.225 -8.817 1.00 0.00 N ATOM 910 CA LYS A 64 -4.553 7.965 -8.154 1.00 0.00 C ATOM 911 C LYS A 64 -3.482 6.917 -8.437 1.00 0.00 C ATOM 912 O LYS A 64 -3.588 6.147 -9.392 1.00 0.00 O ATOM 913 CB LYS A 64 -5.932 7.426 -8.585 1.00 0.00 C ATOM 914 CG LYS A 64 -6.729 8.346 -9.502 1.00 0.00 C ATOM 915 CD LYS A 64 -6.259 8.237 -10.945 1.00 0.00 C ATOM 916 CE LYS A 64 -7.431 8.109 -11.905 1.00 0.00 C ATOM 917 NZ LYS A 64 -7.103 8.646 -13.255 1.00 0.00 N ATOM 0 H LYS A 64 -4.905 9.541 -9.502 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.596 8.169 -7.084 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.790 6.470 -9.090 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.523 7.229 -7.691 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -7.788 8.093 -9.443 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.628 9.377 -9.162 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.670 9.117 -11.204 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.604 7.372 -11.051 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.717 7.061 -11.991 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.291 8.643 -11.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -7.927 8.541 -13.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.854 9.653 -13.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -6.298 8.120 -13.652 1.00 0.00 H new ATOM 931 N CYS A 65 -2.448 6.899 -7.605 1.00 0.00 N ATOM 932 CA CYS A 65 -1.352 5.951 -7.766 1.00 0.00 C ATOM 933 C CYS A 65 -1.569 4.714 -6.899 1.00 0.00 C ATOM 934 O CYS A 65 -1.469 3.586 -7.379 1.00 0.00 O ATOM 935 CB CYS A 65 -0.022 6.624 -7.413 1.00 0.00 C ATOM 936 SG CYS A 65 1.397 5.486 -7.310 1.00 0.00 S ATOM 0 H CYS A 65 -2.345 7.531 -6.811 1.00 0.00 H new ATOM 0 HA CYS A 65 -1.323 5.631 -8.808 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.194 7.387 -8.161 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -0.131 7.136 -6.457 1.00 0.00 H new ATOM 941 N ASN A 66 -1.863 4.935 -5.618 1.00 0.00 N ATOM 942 CA ASN A 66 -2.090 3.838 -4.677 1.00 0.00 C ATOM 943 C ASN A 66 -2.958 2.741 -5.293 1.00 0.00 C ATOM 944 O ASN A 66 -4.181 2.871 -5.358 1.00 0.00 O ATOM 945 CB ASN A 66 -2.760 4.357 -3.402 1.00 0.00 C ATOM 946 CG ASN A 66 -2.067 5.577 -2.831 1.00 0.00 C ATOM 947 OD1 ASN A 66 -0.845 5.710 -2.912 1.00 0.00 O ATOM 948 ND2 ASN A 66 -2.849 6.477 -2.246 1.00 0.00 N ATOM 0 H ASN A 66 -1.950 5.865 -5.208 1.00 0.00 H new ATOM 0 HA ASN A 66 -1.116 3.413 -4.433 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -3.800 4.603 -3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -2.768 3.565 -2.653 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -2.442 7.320 -1.841 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -3.857 6.325 -2.202 1.00 0.00 H new ATOM 955 N PRO A 67 -2.337 1.642 -5.756 1.00 0.00 N ATOM 956 CA PRO A 67 -3.053 0.531 -6.363 1.00 0.00 C ATOM 957 C PRO A 67 -3.447 -0.525 -5.337 1.00 0.00 C ATOM 958 O PRO A 67 -2.622 -0.955 -4.530 1.00 0.00 O ATOM 959 CB PRO A 67 -2.019 -0.025 -7.335 1.00 0.00 C ATOM 960 CG PRO A 67 -0.700 0.222 -6.674 1.00 0.00 C ATOM 961 CD PRO A 67 -0.885 1.389 -5.728 1.00 0.00 C ATOM 0 HA PRO A 67 -3.991 0.833 -6.829 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -2.178 -1.088 -7.516 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.076 0.475 -8.302 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -0.369 -0.664 -6.132 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.066 0.446 -7.416 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.541 1.146 -4.722 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.321 2.262 -6.056 1.00 0.00 H new ATOM 969 N HIS A 68 -4.709 -0.942 -5.372 1.00 0.00 N ATOM 970 CA HIS A 68 -5.206 -1.954 -4.442 1.00 0.00 C ATOM 971 C HIS A 68 -4.253 -3.147 -4.381 1.00 0.00 C ATOM 972 O HIS A 68 -3.428 -3.334 -5.274 1.00 0.00 O ATOM 973 CB HIS A 68 -6.605 -2.418 -4.855 1.00 0.00 C ATOM 974 CG HIS A 68 -6.765 -2.606 -6.332 1.00 0.00 C ATOM 975 ND1 HIS A 68 -6.530 -3.806 -6.969 1.00 0.00 N ATOM 976 CD2 HIS A 68 -7.142 -1.737 -7.301 1.00 0.00 C ATOM 977 CE1 HIS A 68 -6.753 -3.668 -8.264 1.00 0.00 C ATOM 978 NE2 HIS A 68 -7.127 -2.422 -8.491 1.00 0.00 N ATOM 0 H HIS A 68 -5.406 -0.597 -6.032 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.263 -1.506 -3.450 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.830 -3.358 -4.352 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -7.337 -1.688 -4.509 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.405 -0.699 -7.163 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.647 -4.442 -9.010 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -7.366 -2.032 -9.403 1.00 0.00 H new ATOM 987 N PRO A 69 -4.352 -3.970 -3.323 1.00 0.00 N ATOM 988 CA PRO A 69 -3.492 -5.144 -3.158 1.00 0.00 C ATOM 989 C PRO A 69 -3.404 -5.974 -4.434 1.00 0.00 C ATOM 990 O PRO A 69 -4.108 -5.706 -5.408 1.00 0.00 O ATOM 991 CB PRO A 69 -4.178 -5.933 -2.046 1.00 0.00 C ATOM 992 CG PRO A 69 -4.924 -4.915 -1.252 1.00 0.00 C ATOM 993 CD PRO A 69 -5.310 -3.821 -2.211 1.00 0.00 C ATOM 0 HA PRO A 69 -2.463 -4.871 -2.926 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -4.852 -6.686 -2.455 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -3.450 -6.459 -1.428 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -5.808 -5.355 -0.790 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -4.305 -4.523 -0.445 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.339 -3.934 -2.552 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.234 -2.838 -1.747 1.00 0.00 H new ATOM 1001 N LYS A 70 -2.536 -6.981 -4.430 1.00 0.00 N ATOM 1002 CA LYS A 70 -2.364 -7.840 -5.597 1.00 0.00 C ATOM 1003 C LYS A 70 -3.701 -8.436 -6.042 1.00 0.00 C ATOM 1004 O LYS A 70 -3.884 -8.744 -7.219 1.00 0.00 O ATOM 1005 CB LYS A 70 -1.330 -8.942 -5.300 1.00 0.00 C ATOM 1006 CG LYS A 70 -1.921 -10.300 -4.936 1.00 0.00 C ATOM 1007 CD LYS A 70 -2.465 -10.312 -3.517 1.00 0.00 C ATOM 1008 CE LYS A 70 -2.648 -11.731 -3.005 1.00 0.00 C ATOM 1009 NZ LYS A 70 -3.303 -12.607 -4.015 1.00 0.00 N ATOM 0 H LYS A 70 -1.943 -7.222 -3.636 1.00 0.00 H new ATOM 0 HA LYS A 70 -1.988 -7.234 -6.421 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.690 -9.064 -6.174 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -0.692 -8.609 -4.481 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -2.720 -10.549 -5.635 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.156 -11.070 -5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.784 -9.772 -2.860 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -3.420 -9.787 -3.487 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.677 -12.148 -2.738 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.249 -11.714 -2.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.909 -13.301 -3.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.883 -12.027 -4.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -2.575 -13.106 -4.565 1.00 0.00 H new ATOM 1023 N GLN A 71 -4.624 -8.585 -5.087 1.00 0.00 N ATOM 1024 CA GLN A 71 -5.960 -9.137 -5.347 1.00 0.00 C ATOM 1025 C GLN A 71 -5.983 -10.059 -6.574 1.00 0.00 C ATOM 1026 O GLN A 71 -5.745 -11.261 -6.455 1.00 0.00 O ATOM 1027 CB GLN A 71 -6.976 -8.001 -5.506 1.00 0.00 C ATOM 1028 CG GLN A 71 -8.403 -8.483 -5.698 1.00 0.00 C ATOM 1029 CD GLN A 71 -9.166 -8.579 -4.390 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -9.170 -7.642 -3.591 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -9.815 -9.715 -4.164 1.00 0.00 N ATOM 0 H GLN A 71 -4.468 -8.327 -4.113 1.00 0.00 H new ATOM 0 HA GLN A 71 -6.234 -9.749 -4.487 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -6.933 -7.361 -4.625 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -6.691 -7.387 -6.360 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -8.925 -7.802 -6.370 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -8.391 -9.460 -6.180 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -9.785 -10.466 -4.854 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -10.344 -9.837 -3.301 1.00 0.00 H new ATOM 1301 N CYS B 192 -7.635 -3.452 3.680 1.00 0.00 N ATOM 1302 CA CYS B 192 -8.441 -3.385 4.894 1.00 0.00 C ATOM 1303 C CYS B 192 -9.890 -3.172 4.579 1.00 0.00 C ATOM 1304 O CYS B 192 -10.264 -2.755 3.483 1.00 0.00 O ATOM 1305 CB CYS B 192 -7.998 -2.225 5.811 1.00 0.00 C ATOM 1306 SG CYS B 192 -9.324 -1.423 6.833 1.00 0.00 S ATOM 0 HA CYS B 192 -8.297 -4.340 5.399 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -7.227 -2.598 6.485 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -7.535 -1.458 5.191 1.00 0.00 H new ATOM 1311 N CYS B 193 -10.673 -3.342 5.620 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.087 -3.056 5.575 1.00 0.00 C ATOM 1313 C CYS B 193 -12.765 -3.591 4.309 1.00 0.00 C ATOM 1314 O CYS B 193 -12.118 -4.181 3.444 1.00 0.00 O ATOM 1315 CB CYS B 193 -12.238 -1.530 5.685 1.00 0.00 C ATOM 1316 SG CYS B 193 -10.660 -0.574 5.524 1.00 0.00 S ATOM 0 H CYS B 193 -10.345 -3.683 6.524 1.00 0.00 H new ATOM 0 HA CYS B 193 -12.587 -3.564 6.400 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -12.930 -1.192 4.914 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -12.692 -1.293 6.647 1.00 0.00 H new ATOM 1321 N PRO B 194 -14.094 -3.404 4.193 1.00 0.00 N ATOM 1322 CA PRO B 194 -14.863 -3.875 3.042 1.00 0.00 C ATOM 1323 C PRO B 194 -14.877 -2.872 1.893 1.00 0.00 C ATOM 1324 O PRO B 194 -14.267 -1.809 1.976 1.00 0.00 O ATOM 1325 CB PRO B 194 -16.260 -4.036 3.626 1.00 0.00 C ATOM 1326 CG PRO B 194 -16.358 -2.972 4.668 1.00 0.00 C ATOM 1327 CD PRO B 194 -14.958 -2.732 5.184 1.00 0.00 C ATOM 0 HA PRO B 194 -14.446 -4.784 2.608 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -17.026 -3.913 2.861 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -16.397 -5.027 4.058 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -16.777 -2.058 4.248 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -17.019 -3.283 5.477 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -14.734 -1.667 5.252 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -14.823 -3.151 6.181 1.00 0.00 H new ATOM 1335 N ASP B 195 -15.582 -3.218 0.818 1.00 0.00 N ATOM 1336 CA ASP B 195 -15.673 -2.348 -0.350 1.00 0.00 C ATOM 1337 C ASP B 195 -17.109 -1.877 -0.581 1.00 0.00 C ATOM 1338 O ASP B 195 -17.419 -0.699 -0.407 1.00 0.00 O ATOM 1339 CB ASP B 195 -15.150 -3.063 -1.601 1.00 0.00 C ATOM 1340 CG ASP B 195 -15.414 -4.558 -1.583 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -16.428 -4.975 -0.986 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -14.606 -5.311 -2.168 1.00 0.00 O ATOM 0 H ASP B 195 -16.098 -4.094 0.733 1.00 0.00 H new ATOM 0 HA ASP B 195 -15.052 -1.473 -0.157 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -15.618 -2.628 -2.484 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -14.078 -2.890 -1.690 1.00 0.00 H new ATOM 1347 N THR B 196 -17.981 -2.797 -0.984 1.00 0.00 N ATOM 1348 CA THR B 196 -19.377 -2.453 -1.246 1.00 0.00 C ATOM 1349 C THR B 196 -20.336 -3.557 -0.820 1.00 0.00 C ATOM 1350 O THR B 196 -21.343 -3.796 -1.489 1.00 0.00 O ATOM 1351 CB THR B 196 -19.573 -2.137 -2.731 1.00 0.00 C ATOM 1352 OG1 THR B 196 -20.888 -1.672 -2.978 1.00 0.00 O ATOM 1353 CG2 THR B 196 -19.326 -3.323 -3.639 1.00 0.00 C ATOM 0 H THR B 196 -17.749 -3.779 -1.136 1.00 0.00 H new ATOM 0 HA THR B 196 -19.608 -1.571 -0.648 1.00 0.00 H new ATOM 0 HB THR B 196 -18.833 -1.369 -2.958 1.00 0.00 H new ATOM 0 HG1 THR B 196 -21.535 -2.329 -2.647 1.00 0.00 H new ATOM 0 HG21 THR B 196 -19.483 -3.026 -4.676 1.00 0.00 H new ATOM 0 HG22 THR B 196 -18.301 -3.671 -3.512 1.00 0.00 H new ATOM 0 HG23 THR B 196 -20.016 -4.127 -3.383 1.00 0.00 H new ATOM 1361 N PRO B 197 -20.099 -4.200 0.341 1.00 0.00 N ATOM 1362 CA PRO B 197 -21.020 -5.207 0.857 1.00 0.00 C ATOM 1363 C PRO B 197 -22.260 -4.508 1.414 1.00 0.00 C ATOM 1364 O PRO B 197 -23.023 -5.068 2.201 1.00 0.00 O ATOM 1365 CB PRO B 197 -20.224 -5.877 1.974 1.00 0.00 C ATOM 1366 CG PRO B 197 -19.300 -4.816 2.463 1.00 0.00 C ATOM 1367 CD PRO B 197 -18.981 -3.946 1.271 1.00 0.00 C ATOM 0 HA PRO B 197 -21.364 -5.921 0.109 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -20.879 -6.231 2.770 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -19.674 -6.743 1.605 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -19.765 -4.232 3.257 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -18.392 -5.253 2.879 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -18.922 -2.893 1.548 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -18.022 -4.212 0.826 1.00 0.00 H new ATOM 1375 N TYR B 198 -22.412 -3.253 0.989 1.00 0.00 N ATOM 1376 CA TYR B 198 -23.494 -2.382 1.394 1.00 0.00 C ATOM 1377 C TYR B 198 -24.773 -2.693 0.623 1.00 0.00 C ATOM 1378 O TYR B 198 -24.795 -2.458 -0.604 1.00 0.00 O ATOM 1379 CB TYR B 198 -23.050 -0.938 1.128 1.00 0.00 C ATOM 1380 CG TYR B 198 -24.057 0.106 1.561 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -24.103 0.547 2.877 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -24.957 0.652 0.653 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -25.018 1.502 3.278 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -25.875 1.609 1.047 1.00 0.00 C ATOM 1385 CZ TYR B 198 -25.901 2.030 2.361 1.00 0.00 C ATOM 1386 OH TYR B 198 -26.812 2.982 2.758 1.00 0.00 O ATOM 0 H TYR B 198 -21.764 -2.811 0.337 1.00 0.00 H new ATOM 0 HA TYR B 198 -23.713 -2.531 2.451 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -22.109 -0.757 1.647 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -22.855 -0.819 0.062 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -23.412 0.137 3.599 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -24.939 0.324 -0.376 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -25.041 1.833 4.306 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -26.568 2.024 0.330 1.00 0.00 H new ATOM 0 HH TYR B 198 -27.359 3.251 1.991 1.00 0.00 H new