USER MOD reduce.3.24.130724 H: found=0, std=0, add=401, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 402 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 50 SER OG : rot -83:sc= 0.141 USER MOD Set 1.2: A 58 THR OG1 : rot -4:sc= -1.24! USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -168:sc= 0.977 (180deg=0.593) USER MOD Set 3.1: A 4 HIS : no HD1:sc= -0.761 K(o=-1.8,f=-4) USER MOD Set 3.2: A 66 ASN : amide:sc= -1.08 K(o=-1.8,f=0.36) USER MOD Single : A 1 ILE N :NH3+ -146:sc= -0.151 (180deg=-0.728) USER MOD Single : A 5 THR OG1 : rot 180:sc= -2.44! USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00387 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -11.6! C(o=-12!,f=-16!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 107:sc= 0.584 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 CYS SG : rot 66:sc= -0.899! USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -154:sc= -0.167 (180deg=-0.618) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -49:sc= 1.18 USER MOD Single : A 64 LYS NZ :NH3+ 151:sc= -0.124 (180deg=-0.598) USER MOD Single : A 68 HIS : no HD1:sc= -3.58 X(o=-3.6,f=-4!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN : amide:sc= -0.297 X(o=-0.3,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.735 12.690 1.248 1.00 0.00 N ATOM 2 CA ILE A 1 -1.922 11.277 0.834 1.00 0.00 C ATOM 3 C ILE A 1 -2.142 10.374 2.043 1.00 0.00 C ATOM 4 O ILE A 1 -1.192 9.828 2.605 1.00 0.00 O ATOM 5 CB ILE A 1 -0.705 10.761 0.039 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.361 11.726 -1.097 1.00 0.00 C ATOM 7 CG2 ILE A 1 -0.977 9.367 -0.504 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.852 11.306 -1.899 1.00 0.00 C ATOM 0 H1 ILE A 1 -2.146 13.320 0.529 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.208 12.850 2.160 1.00 0.00 H new ATOM 0 H3 ILE A 1 -0.719 12.892 1.345 1.00 0.00 H new ATOM 0 HA ILE A 1 -2.805 11.248 0.196 1.00 0.00 H new ATOM 0 HB ILE A 1 0.151 10.705 0.712 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.218 11.808 -1.765 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.186 12.718 -0.680 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.108 9.018 -1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.174 8.686 0.324 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.844 9.396 -1.164 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.038 12.036 -2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 1 1.721 11.251 -1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.672 10.328 -2.345 1.00 0.00 H new ATOM 22 N VAL A 2 -3.403 10.218 2.436 1.00 0.00 N ATOM 23 CA VAL A 2 -3.757 9.378 3.576 1.00 0.00 C ATOM 24 C VAL A 2 -3.231 7.954 3.386 1.00 0.00 C ATOM 25 O VAL A 2 -2.566 7.658 2.393 1.00 0.00 O ATOM 26 CB VAL A 2 -5.289 9.350 3.784 1.00 0.00 C ATOM 27 CG1 VAL A 2 -5.948 8.304 2.893 1.00 0.00 C ATOM 28 CG2 VAL A 2 -5.634 9.114 5.248 1.00 0.00 C ATOM 0 H VAL A 2 -4.199 10.664 1.980 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.292 9.808 4.463 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.682 10.325 3.497 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.025 8.308 3.062 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.744 8.536 1.848 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.547 7.319 3.131 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.717 9.099 5.369 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.219 8.159 5.570 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.213 9.916 5.855 1.00 0.00 H new ATOM 38 N CYS A 3 -3.534 7.075 4.336 1.00 0.00 N ATOM 39 CA CYS A 3 -3.089 5.692 4.254 1.00 0.00 C ATOM 40 C CYS A 3 -3.841 4.957 3.138 1.00 0.00 C ATOM 41 O CYS A 3 -3.625 5.247 1.963 1.00 0.00 O ATOM 42 CB CYS A 3 -3.250 4.994 5.611 1.00 0.00 C ATOM 43 SG CYS A 3 -1.723 4.962 6.603 1.00 0.00 S ATOM 0 H CYS A 3 -4.083 7.296 5.167 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.028 5.673 4.003 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.031 5.499 6.179 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.587 3.971 5.446 1.00 0.00 H new ATOM 48 N HIS A 4 -4.709 4.001 3.482 1.00 0.00 N ATOM 49 CA HIS A 4 -5.440 3.258 2.463 1.00 0.00 C ATOM 50 C HIS A 4 -6.586 4.056 1.849 1.00 0.00 C ATOM 51 O HIS A 4 -7.717 3.575 1.786 1.00 0.00 O ATOM 52 CB HIS A 4 -5.937 1.938 3.027 1.00 0.00 C ATOM 53 CG HIS A 4 -4.840 0.935 3.091 1.00 0.00 C ATOM 54 ND1 HIS A 4 -3.525 1.301 3.266 1.00 0.00 N ATOM 55 CD2 HIS A 4 -4.850 -0.413 3.012 1.00 0.00 C ATOM 56 CE1 HIS A 4 -2.774 0.223 3.304 1.00 0.00 C ATOM 57 NE2 HIS A 4 -3.551 -0.836 3.156 1.00 0.00 N ATOM 0 H HIS A 4 -4.917 3.730 4.443 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.739 3.059 1.652 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.347 2.097 4.024 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -6.747 1.556 2.406 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.716 -1.041 2.864 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -1.702 0.205 3.434 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.238 -1.807 3.150 1.00 0.00 H new ATOM 66 N THR A 5 -6.263 5.261 1.361 1.00 0.00 N ATOM 67 CA THR A 5 -7.226 6.153 0.703 1.00 0.00 C ATOM 68 C THR A 5 -8.672 5.924 1.178 1.00 0.00 C ATOM 69 O THR A 5 -8.904 5.385 2.259 1.00 0.00 O ATOM 70 CB THR A 5 -7.125 5.996 -0.829 1.00 0.00 C ATOM 71 OG1 THR A 5 -7.407 7.230 -1.473 1.00 0.00 O ATOM 72 CG2 THR A 5 -8.082 4.967 -1.390 1.00 0.00 C ATOM 0 H THR A 5 -5.320 5.646 1.412 1.00 0.00 H new ATOM 0 HA THR A 5 -6.966 7.174 0.984 1.00 0.00 H new ATOM 0 HB THR A 5 -6.104 5.665 -1.021 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.337 7.116 -2.444 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.959 4.907 -2.471 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.871 3.994 -0.946 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.106 5.258 -1.157 1.00 0.00 H new ATOM 80 N THR A 6 -9.640 6.346 0.364 1.00 0.00 N ATOM 81 CA THR A 6 -11.051 6.184 0.702 1.00 0.00 C ATOM 82 C THR A 6 -11.768 5.289 -0.299 1.00 0.00 C ATOM 83 O THR A 6 -12.516 4.390 0.084 1.00 0.00 O ATOM 84 CB THR A 6 -11.751 7.540 0.733 1.00 0.00 C ATOM 85 OG1 THR A 6 -13.136 7.374 0.979 1.00 0.00 O ATOM 86 CG2 THR A 6 -11.609 8.317 -0.557 1.00 0.00 C ATOM 0 H THR A 6 -9.471 6.802 -0.533 1.00 0.00 H new ATOM 0 HA THR A 6 -11.093 5.718 1.686 1.00 0.00 H new ATOM 0 HB THR A 6 -11.266 8.101 1.531 1.00 0.00 H new ATOM 0 HG1 THR A 6 -13.572 8.251 0.998 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.130 9.270 -0.467 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.553 8.498 -0.759 1.00 0.00 H new ATOM 0 HG23 THR A 6 -12.042 7.744 -1.377 1.00 0.00 H new ATOM 94 N ALA A 7 -11.562 5.571 -1.584 1.00 0.00 N ATOM 95 CA ALA A 7 -12.212 4.827 -2.660 1.00 0.00 C ATOM 96 C ALA A 7 -13.618 5.376 -2.917 1.00 0.00 C ATOM 97 O ALA A 7 -14.263 5.020 -3.904 1.00 0.00 O ATOM 98 CB ALA A 7 -12.269 3.337 -2.344 1.00 0.00 C ATOM 0 H ALA A 7 -10.945 6.316 -1.907 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.617 4.955 -3.564 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.758 2.810 -3.163 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.257 2.953 -2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.833 3.181 -1.424 1.00 0.00 H new ATOM 104 N THR A 8 -14.084 6.251 -2.022 1.00 0.00 N ATOM 105 CA THR A 8 -15.402 6.857 -2.147 1.00 0.00 C ATOM 106 C THR A 8 -15.319 8.372 -1.969 1.00 0.00 C ATOM 107 O THR A 8 -15.834 9.129 -2.794 1.00 0.00 O ATOM 108 CB THR A 8 -16.364 6.263 -1.116 1.00 0.00 C ATOM 109 OG1 THR A 8 -15.950 4.962 -0.734 1.00 0.00 O ATOM 110 CG2 THR A 8 -17.790 6.163 -1.614 1.00 0.00 C ATOM 0 H THR A 8 -13.561 6.554 -1.200 1.00 0.00 H new ATOM 0 HA THR A 8 -15.780 6.643 -3.147 1.00 0.00 H new ATOM 0 HB THR A 8 -16.339 6.950 -0.270 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.577 4.600 -0.073 1.00 0.00 H new ATOM 0 HG21 THR A 8 -18.419 5.734 -0.834 1.00 0.00 H new ATOM 0 HG22 THR A 8 -18.157 7.157 -1.870 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.823 5.526 -2.498 1.00 0.00 H new ATOM 223 N PRO A 17 2.906 12.419 8.684 1.00 0.00 N ATOM 224 CA PRO A 17 3.349 13.781 8.382 1.00 0.00 C ATOM 225 C PRO A 17 3.331 14.085 6.883 1.00 0.00 C ATOM 226 O PRO A 17 3.301 13.173 6.056 1.00 0.00 O ATOM 227 CB PRO A 17 4.789 13.824 8.926 1.00 0.00 C ATOM 228 CG PRO A 17 5.054 12.474 9.525 1.00 0.00 C ATOM 229 CD PRO A 17 3.716 11.834 9.754 1.00 0.00 C ATOM 0 HA PRO A 17 2.691 14.527 8.828 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.499 14.042 8.129 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.899 14.609 9.674 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.664 11.867 8.856 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.604 12.567 10.462 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.766 10.748 9.679 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.317 12.067 10.741 1.00 0.00 H new ATOM 237 N PRO A 18 3.346 15.378 6.512 1.00 0.00 N ATOM 238 CA PRO A 18 3.326 15.805 5.109 1.00 0.00 C ATOM 239 C PRO A 18 4.310 15.024 4.242 1.00 0.00 C ATOM 240 O PRO A 18 5.419 14.706 4.673 1.00 0.00 O ATOM 241 CB PRO A 18 3.718 17.292 5.169 1.00 0.00 C ATOM 242 CG PRO A 18 4.085 17.566 6.594 1.00 0.00 C ATOM 243 CD PRO A 18 3.381 16.528 7.418 1.00 0.00 C ATOM 0 HA PRO A 18 2.352 15.631 4.653 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.555 17.502 4.503 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.891 17.926 4.850 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.164 17.508 6.735 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.778 18.570 6.888 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.921 16.304 8.338 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.380 16.849 7.706 1.00 0.00 H new ATOM 251 N GLY A 19 3.893 14.718 3.017 1.00 0.00 N ATOM 252 CA GLY A 19 4.741 13.978 2.102 1.00 0.00 C ATOM 253 C GLY A 19 4.026 12.793 1.482 1.00 0.00 C ATOM 254 O GLY A 19 2.853 12.549 1.767 1.00 0.00 O ATOM 0 H GLY A 19 2.979 14.971 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.087 14.644 1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.626 13.628 2.634 1.00 0.00 H new ATOM 258 N GLU A 20 4.732 12.052 0.634 1.00 0.00 N ATOM 259 CA GLU A 20 4.159 10.884 -0.026 1.00 0.00 C ATOM 260 C GLU A 20 4.642 9.599 0.639 1.00 0.00 C ATOM 261 O GLU A 20 5.355 9.642 1.641 1.00 0.00 O ATOM 262 CB GLU A 20 4.528 10.871 -1.511 1.00 0.00 C ATOM 263 CG GLU A 20 4.401 12.229 -2.183 1.00 0.00 C ATOM 264 CD GLU A 20 5.198 12.317 -3.470 1.00 0.00 C ATOM 265 OE1 GLU A 20 6.292 11.716 -3.534 1.00 0.00 O ATOM 266 OE2 GLU A 20 4.730 12.989 -4.412 1.00 0.00 O ATOM 0 H GLU A 20 5.704 12.240 0.387 1.00 0.00 H new ATOM 0 HA GLU A 20 3.075 10.941 0.068 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.553 10.516 -1.619 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.888 10.157 -2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.351 12.429 -2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.740 13.004 -1.496 1.00 0.00 H new ATOM 273 N ASN A 21 4.248 8.457 0.076 1.00 0.00 N ATOM 274 CA ASN A 21 4.639 7.155 0.610 1.00 0.00 C ATOM 275 C ASN A 21 4.555 7.135 2.131 1.00 0.00 C ATOM 276 O ASN A 21 5.329 6.442 2.785 1.00 0.00 O ATOM 277 CB ASN A 21 6.062 6.778 0.167 1.00 0.00 C ATOM 278 CG ASN A 21 6.600 7.666 -0.946 1.00 0.00 C ATOM 279 OD1 ASN A 21 7.742 8.116 -0.895 1.00 0.00 O ATOM 280 ND2 ASN A 21 5.780 7.917 -1.959 1.00 0.00 N ATOM 0 H ASN A 21 3.656 8.409 -0.753 1.00 0.00 H new ATOM 0 HA ASN A 21 3.940 6.421 0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.731 6.838 1.026 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.068 5.741 -0.170 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.091 8.503 -2.734 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.839 7.524 -1.963 1.00 0.00 H new ATOM 287 N LEU A 22 3.612 7.901 2.687 1.00 0.00 N ATOM 288 CA LEU A 22 3.432 7.966 4.138 1.00 0.00 C ATOM 289 C LEU A 22 3.544 6.568 4.743 1.00 0.00 C ATOM 290 O LEU A 22 4.646 6.096 5.012 1.00 0.00 O ATOM 291 CB LEU A 22 2.080 8.604 4.485 1.00 0.00 C ATOM 292 CG LEU A 22 1.941 10.091 4.140 1.00 0.00 C ATOM 293 CD1 LEU A 22 3.238 10.843 4.412 1.00 0.00 C ATOM 294 CD2 LEU A 22 1.520 10.261 2.690 1.00 0.00 C ATOM 0 H LEU A 22 2.964 8.482 2.156 1.00 0.00 H new ATOM 0 HA LEU A 22 4.218 8.591 4.562 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.295 8.054 3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.903 8.479 5.553 1.00 0.00 H new ATOM 0 HG LEU A 22 1.168 10.515 4.781 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.109 11.895 4.158 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.496 10.754 5.467 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.038 10.419 3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.426 11.322 2.461 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.271 9.814 2.038 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.561 9.768 2.529 1.00 0.00 H new ATOM 306 N CYS A 23 2.420 5.887 4.918 1.00 0.00 N ATOM 307 CA CYS A 23 2.451 4.535 5.444 1.00 0.00 C ATOM 308 C CYS A 23 2.587 3.568 4.290 1.00 0.00 C ATOM 309 O CYS A 23 1.692 2.775 4.001 1.00 0.00 O ATOM 310 CB CYS A 23 1.207 4.226 6.255 1.00 0.00 C ATOM 311 SG CYS A 23 -0.340 4.260 5.296 1.00 0.00 S ATOM 0 H CYS A 23 1.489 6.245 4.706 1.00 0.00 H new ATOM 0 HA CYS A 23 3.304 4.435 6.115 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.318 3.241 6.708 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.131 4.945 7.070 1.00 0.00 H new ATOM 316 N TYR A 24 3.719 3.679 3.620 1.00 0.00 N ATOM 317 CA TYR A 24 4.029 2.864 2.451 1.00 0.00 C ATOM 318 C TYR A 24 3.444 1.462 2.558 1.00 0.00 C ATOM 319 O TYR A 24 3.295 0.920 3.651 1.00 0.00 O ATOM 320 CB TYR A 24 5.540 2.793 2.218 1.00 0.00 C ATOM 321 CG TYR A 24 6.396 2.935 3.458 1.00 0.00 C ATOM 322 CD1 TYR A 24 6.561 1.876 4.343 1.00 0.00 C ATOM 323 CD2 TYR A 24 7.058 4.123 3.729 1.00 0.00 C ATOM 324 CE1 TYR A 24 7.362 2.001 5.463 1.00 0.00 C ATOM 325 CE2 TYR A 24 7.863 4.256 4.843 1.00 0.00 C ATOM 326 CZ TYR A 24 8.011 3.192 5.708 1.00 0.00 C ATOM 327 OH TYR A 24 8.812 3.319 6.822 1.00 0.00 O ATOM 0 H TYR A 24 4.455 4.339 3.869 1.00 0.00 H new ATOM 0 HA TYR A 24 3.564 3.350 1.594 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.773 1.840 1.744 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.819 3.576 1.513 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.056 0.941 4.153 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.942 4.960 3.056 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.479 1.170 6.142 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.374 5.188 5.036 1.00 0.00 H new ATOM 0 HH TYR A 24 9.197 4.220 6.847 1.00 0.00 H new ATOM 337 N ARG A 25 3.105 0.891 1.409 1.00 0.00 N ATOM 338 CA ARG A 25 2.521 -0.445 1.363 1.00 0.00 C ATOM 339 C ARG A 25 3.555 -1.455 0.886 1.00 0.00 C ATOM 340 O ARG A 25 3.259 -2.339 0.083 1.00 0.00 O ATOM 341 CB ARG A 25 1.293 -0.458 0.445 1.00 0.00 C ATOM 342 CG ARG A 25 0.675 0.918 0.226 1.00 0.00 C ATOM 343 CD ARG A 25 0.009 1.440 1.489 1.00 0.00 C ATOM 344 NE ARG A 25 0.426 2.807 1.799 1.00 0.00 N ATOM 345 CZ ARG A 25 -0.228 3.897 1.404 1.00 0.00 C ATOM 346 NH1 ARG A 25 -1.335 3.797 0.678 1.00 0.00 N ATOM 347 NH2 ARG A 25 0.228 5.097 1.736 1.00 0.00 N ATOM 0 H ARG A 25 3.224 1.331 0.497 1.00 0.00 H new ATOM 0 HA ARG A 25 2.203 -0.723 2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.577 -0.876 -0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.540 -1.121 0.871 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.447 1.617 -0.094 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.059 0.864 -0.578 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.074 1.409 1.368 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.255 0.787 2.326 1.00 0.00 H new ATOM 0 HE ARG A 25 1.273 2.933 2.354 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.693 2.878 0.417 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.828 4.639 0.381 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.078 5.183 2.293 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.271 5.934 1.434 1.00 0.00 H new ATOM 361 N LYS A 26 4.776 -1.294 1.385 1.00 0.00 N ATOM 362 CA LYS A 26 5.901 -2.167 1.018 1.00 0.00 C ATOM 363 C LYS A 26 5.468 -3.620 0.867 1.00 0.00 C ATOM 364 O LYS A 26 5.018 -4.250 1.824 1.00 0.00 O ATOM 365 CB LYS A 26 7.059 -2.085 2.032 1.00 0.00 C ATOM 366 CG LYS A 26 6.985 -0.924 3.013 1.00 0.00 C ATOM 367 CD LYS A 26 8.371 -0.492 3.473 1.00 0.00 C ATOM 368 CE LYS A 26 8.584 -0.774 4.952 1.00 0.00 C ATOM 369 NZ LYS A 26 9.567 0.163 5.562 1.00 0.00 N ATOM 0 H LYS A 26 5.020 -0.561 2.052 1.00 0.00 H new ATOM 0 HA LYS A 26 6.256 -1.801 0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.091 -3.016 2.598 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.997 -2.015 1.482 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.477 -0.081 2.543 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.388 -1.214 3.877 1.00 0.00 H new ATOM 0 HD2 LYS A 26 9.128 -1.016 2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.502 0.573 3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.632 -0.694 5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.933 -1.799 5.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.837 -0.182 6.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.413 0.220 4.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.139 1.107 5.648 1.00 0.00 H new ATOM 383 N MET A 27 5.619 -4.148 -0.344 1.00 0.00 N ATOM 384 CA MET A 27 5.260 -5.518 -0.633 1.00 0.00 C ATOM 385 C MET A 27 6.034 -6.483 0.263 1.00 0.00 C ATOM 386 O MET A 27 6.723 -6.062 1.192 1.00 0.00 O ATOM 387 CB MET A 27 5.545 -5.815 -2.108 1.00 0.00 C ATOM 388 CG MET A 27 4.541 -6.765 -2.716 1.00 0.00 C ATOM 389 SD MET A 27 4.089 -6.340 -4.408 1.00 0.00 S ATOM 390 CE MET A 27 3.781 -7.965 -5.094 1.00 0.00 C ATOM 0 H MET A 27 5.992 -3.636 -1.143 1.00 0.00 H new ATOM 0 HA MET A 27 4.197 -5.656 -0.434 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.541 -4.881 -2.670 1.00 0.00 H new ATOM 0 HB3 MET A 27 6.544 -6.240 -2.202 1.00 0.00 H new ATOM 0 HG2 MET A 27 4.951 -7.775 -2.700 1.00 0.00 H new ATOM 0 HG3 MET A 27 3.642 -6.776 -2.099 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.490 -7.869 -6.140 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.687 -8.568 -5.023 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.979 -8.449 -4.537 1.00 0.00 H new ATOM 400 N TRP A 28 5.914 -7.779 -0.020 1.00 0.00 N ATOM 401 CA TRP A 28 6.604 -8.801 0.761 1.00 0.00 C ATOM 402 C TRP A 28 6.102 -8.825 2.203 1.00 0.00 C ATOM 403 O TRP A 28 5.484 -7.871 2.674 1.00 0.00 O ATOM 404 CB TRP A 28 8.114 -8.555 0.735 1.00 0.00 C ATOM 405 CG TRP A 28 8.900 -9.547 1.537 1.00 0.00 C ATOM 406 CD1 TRP A 28 9.185 -9.480 2.870 1.00 0.00 C ATOM 407 CD2 TRP A 28 9.505 -10.754 1.056 1.00 0.00 C ATOM 408 NE1 TRP A 28 9.929 -10.572 3.249 1.00 0.00 N ATOM 409 CE2 TRP A 28 10.138 -11.368 2.153 1.00 0.00 C ATOM 410 CE3 TRP A 28 9.570 -11.375 -0.194 1.00 0.00 C ATOM 411 CZ2 TRP A 28 10.828 -12.572 2.036 1.00 0.00 C ATOM 412 CZ3 TRP A 28 10.256 -12.571 -0.308 1.00 0.00 C ATOM 413 CH2 TRP A 28 10.877 -13.158 0.801 1.00 0.00 C ATOM 0 H TRP A 28 5.346 -8.145 -0.784 1.00 0.00 H new ATOM 0 HA TRP A 28 6.391 -9.771 0.311 1.00 0.00 H new ATOM 0 HB2 TRP A 28 8.460 -8.581 -0.298 1.00 0.00 H new ATOM 0 HB3 TRP A 28 8.316 -7.553 1.114 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.872 -8.685 3.531 1.00 0.00 H new ATOM 0 HE1 TRP A 28 10.270 -10.759 4.192 1.00 0.00 H new ATOM 0 HE3 TRP A 28 9.094 -10.930 -1.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 11.307 -13.027 2.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 10.313 -13.060 -1.269 1.00 0.00 H new ATOM 0 HH2 TRP A 28 11.405 -14.092 0.679 1.00 0.00 H new ATOM 424 N CYS A 29 6.370 -9.929 2.897 1.00 0.00 N ATOM 425 CA CYS A 29 5.945 -10.087 4.285 1.00 0.00 C ATOM 426 C CYS A 29 7.123 -9.917 5.240 1.00 0.00 C ATOM 427 O CYS A 29 8.134 -10.610 5.124 1.00 0.00 O ATOM 428 CB CYS A 29 5.305 -11.463 4.485 1.00 0.00 C ATOM 429 SG CYS A 29 3.700 -11.422 5.348 1.00 0.00 S ATOM 0 H CYS A 29 6.880 -10.728 2.520 1.00 0.00 H new ATOM 0 HA CYS A 29 5.210 -9.313 4.506 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.169 -11.933 3.511 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.993 -12.093 5.050 1.00 0.00 H new ATOM 434 N ASP A 30 6.986 -8.991 6.185 1.00 0.00 N ATOM 435 CA ASP A 30 8.039 -8.732 7.161 1.00 0.00 C ATOM 436 C ASP A 30 8.187 -9.898 8.134 1.00 0.00 C ATOM 437 O ASP A 30 9.289 -10.403 8.348 1.00 0.00 O ATOM 438 CB ASP A 30 7.745 -7.441 7.930 1.00 0.00 C ATOM 439 CG ASP A 30 8.923 -6.487 7.927 1.00 0.00 C ATOM 440 OD1 ASP A 30 9.087 -5.749 6.932 1.00 0.00 O ATOM 441 OD2 ASP A 30 9.682 -6.476 8.919 1.00 0.00 O ATOM 0 H ASP A 30 6.156 -8.408 6.295 1.00 0.00 H new ATOM 0 HA ASP A 30 8.978 -8.619 6.620 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.880 -6.947 7.488 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.482 -7.686 8.959 1.00 0.00 H new ATOM 446 N ALA A 31 7.072 -10.320 8.722 1.00 0.00 N ATOM 447 CA ALA A 31 7.079 -11.425 9.675 1.00 0.00 C ATOM 448 C ALA A 31 7.694 -12.681 9.061 1.00 0.00 C ATOM 449 O ALA A 31 8.869 -12.977 9.278 1.00 0.00 O ATOM 450 CB ALA A 31 5.667 -11.705 10.165 1.00 0.00 C ATOM 0 H ALA A 31 6.152 -9.913 8.555 1.00 0.00 H new ATOM 0 HA ALA A 31 7.695 -11.136 10.526 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.686 -12.531 10.875 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.268 -10.816 10.653 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.034 -11.969 9.318 1.00 0.00 H new ATOM 456 N PHE A 32 6.894 -13.416 8.294 1.00 0.00 N ATOM 457 CA PHE A 32 7.362 -14.639 7.650 1.00 0.00 C ATOM 458 C PHE A 32 6.236 -15.303 6.863 1.00 0.00 C ATOM 459 O PHE A 32 5.574 -16.217 7.356 1.00 0.00 O ATOM 460 CB PHE A 32 7.917 -15.612 8.696 1.00 0.00 C ATOM 461 CG PHE A 32 9.252 -16.191 8.327 1.00 0.00 C ATOM 462 CD1 PHE A 32 9.494 -16.646 7.040 1.00 0.00 C ATOM 463 CD2 PHE A 32 10.265 -16.282 9.267 1.00 0.00 C ATOM 464 CE1 PHE A 32 10.724 -17.179 6.697 1.00 0.00 C ATOM 465 CE2 PHE A 32 11.496 -16.813 8.931 1.00 0.00 C ATOM 466 CZ PHE A 32 11.725 -17.263 7.646 1.00 0.00 C ATOM 0 H PHE A 32 5.919 -13.186 8.103 1.00 0.00 H new ATOM 0 HA PHE A 32 8.158 -14.374 6.955 1.00 0.00 H new ATOM 0 HB2 PHE A 32 8.006 -15.094 9.651 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.205 -16.424 8.839 1.00 0.00 H new ATOM 0 HD1 PHE A 32 8.713 -16.584 6.296 1.00 0.00 H new ATOM 0 HD2 PHE A 32 10.091 -15.934 10.274 1.00 0.00 H new ATOM 0 HE1 PHE A 32 10.901 -17.528 5.691 1.00 0.00 H new ATOM 0 HE2 PHE A 32 12.278 -16.876 9.673 1.00 0.00 H new ATOM 0 HZ PHE A 32 12.686 -17.680 7.383 1.00 0.00 H new ATOM 476 N CYS A 33 6.023 -14.838 5.637 1.00 0.00 N ATOM 477 CA CYS A 33 4.978 -15.387 4.782 1.00 0.00 C ATOM 478 C CYS A 33 5.563 -15.904 3.471 1.00 0.00 C ATOM 479 O CYS A 33 5.663 -17.113 3.265 1.00 0.00 O ATOM 480 CB CYS A 33 3.902 -14.331 4.504 1.00 0.00 C ATOM 481 SG CYS A 33 3.437 -13.340 5.960 1.00 0.00 S ATOM 0 H CYS A 33 6.561 -14.082 5.213 1.00 0.00 H new ATOM 0 HA CYS A 33 4.518 -16.225 5.306 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.259 -13.662 3.721 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.012 -14.828 4.117 1.00 0.00 H new ATOM 486 N SER A 34 5.946 -14.984 2.585 1.00 0.00 N ATOM 487 CA SER A 34 6.518 -15.353 1.292 1.00 0.00 C ATOM 488 C SER A 34 5.725 -16.488 0.647 1.00 0.00 C ATOM 489 O SER A 34 6.277 -17.310 -0.083 1.00 0.00 O ATOM 490 CB SER A 34 7.982 -15.769 1.459 1.00 0.00 C ATOM 491 OG SER A 34 8.694 -15.631 0.241 1.00 0.00 O ATOM 0 H SER A 34 5.870 -13.979 2.740 1.00 0.00 H new ATOM 0 HA SER A 34 6.466 -14.482 0.639 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.451 -15.157 2.229 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.033 -16.804 1.798 1.00 0.00 H new ATOM 0 HG SER A 34 9.290 -14.855 0.297 1.00 0.00 H new ATOM 497 N SER A 35 4.429 -16.527 0.936 1.00 0.00 N ATOM 498 CA SER A 35 3.555 -17.562 0.398 1.00 0.00 C ATOM 499 C SER A 35 2.521 -16.966 -0.552 1.00 0.00 C ATOM 500 O SER A 35 2.478 -17.312 -1.734 1.00 0.00 O ATOM 501 CB SER A 35 2.853 -18.299 1.541 1.00 0.00 C ATOM 502 OG SER A 35 2.014 -19.328 1.046 1.00 0.00 O ATOM 0 H SER A 35 3.960 -15.853 1.541 1.00 0.00 H new ATOM 0 HA SER A 35 4.167 -18.268 -0.164 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.597 -18.725 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.262 -17.593 2.124 1.00 0.00 H new ATOM 0 HG SER A 35 1.579 -19.784 1.796 1.00 0.00 H new ATOM 508 N ARG A 36 1.691 -16.070 -0.030 1.00 0.00 N ATOM 509 CA ARG A 36 0.656 -15.427 -0.834 1.00 0.00 C ATOM 510 C ARG A 36 1.017 -13.973 -1.125 1.00 0.00 C ATOM 511 O ARG A 36 1.754 -13.341 -0.368 1.00 0.00 O ATOM 512 CB ARG A 36 -0.694 -15.497 -0.116 1.00 0.00 C ATOM 513 CG ARG A 36 -1.886 -15.505 -1.061 1.00 0.00 C ATOM 514 CD ARG A 36 -2.649 -16.818 -0.991 1.00 0.00 C ATOM 515 NE ARG A 36 -3.080 -17.130 0.371 1.00 0.00 N ATOM 516 CZ ARG A 36 -4.041 -18.003 0.663 1.00 0.00 C ATOM 517 NH1 ARG A 36 -4.675 -18.652 -0.306 1.00 0.00 N ATOM 518 NH2 ARG A 36 -4.370 -18.229 1.928 1.00 0.00 N ATOM 0 H ARG A 36 1.714 -15.772 0.945 1.00 0.00 H new ATOM 0 HA ARG A 36 0.583 -15.960 -1.782 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.723 -16.396 0.499 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.782 -14.646 0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.555 -14.682 -0.811 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.542 -15.337 -2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.520 -16.766 -1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.018 -17.624 -1.365 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.617 -16.650 1.143 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.426 -18.483 -1.281 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.411 -19.320 -0.076 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.886 -17.734 2.677 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.107 -18.898 2.152 1.00 0.00 H new ATOM 532 N GLY A 37 0.493 -13.449 -2.229 1.00 0.00 N ATOM 533 CA GLY A 37 0.771 -12.074 -2.603 1.00 0.00 C ATOM 534 C GLY A 37 -0.160 -11.089 -1.925 1.00 0.00 C ATOM 535 O GLY A 37 -1.006 -10.474 -2.574 1.00 0.00 O ATOM 0 H GLY A 37 -0.119 -13.952 -2.871 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.802 -11.832 -2.344 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.681 -11.969 -3.684 1.00 0.00 H new ATOM 539 N LYS A 38 -0.005 -10.939 -0.613 1.00 0.00 N ATOM 540 CA LYS A 38 -0.839 -10.022 0.156 1.00 0.00 C ATOM 541 C LYS A 38 -0.360 -8.579 0.005 1.00 0.00 C ATOM 542 O LYS A 38 -1.123 -7.640 0.230 1.00 0.00 O ATOM 543 CB LYS A 38 -0.844 -10.423 1.632 1.00 0.00 C ATOM 544 CG LYS A 38 -1.931 -11.426 1.983 1.00 0.00 C ATOM 545 CD LYS A 38 -2.372 -11.288 3.431 1.00 0.00 C ATOM 546 CE LYS A 38 -3.305 -10.104 3.618 1.00 0.00 C ATOM 547 NZ LYS A 38 -3.475 -9.750 5.054 1.00 0.00 N ATOM 0 H LYS A 38 0.690 -11.441 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.855 -10.084 -0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.127 -10.846 1.889 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.974 -9.530 2.243 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.788 -11.280 1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.564 -12.437 1.808 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.874 -12.202 3.748 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.497 -11.167 4.069 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.912 -9.244 3.076 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -4.278 -10.337 3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -4.119 -8.937 5.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.874 -10.562 5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.551 -9.503 5.462 1.00 0.00 H new ATOM 627 N GLY A 43 3.942 2.020 7.277 1.00 0.00 N ATOM 628 CA GLY A 43 5.111 2.858 7.490 1.00 0.00 C ATOM 629 C GLY A 43 4.737 4.270 7.902 1.00 0.00 C ATOM 630 O GLY A 43 3.855 4.457 8.738 1.00 0.00 O ATOM 0 HA2 GLY A 43 5.741 2.412 8.260 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.702 2.893 6.575 1.00 0.00 H new ATOM 634 N CYS A 44 5.397 5.264 7.296 1.00 0.00 N ATOM 635 CA CYS A 44 5.122 6.679 7.580 1.00 0.00 C ATOM 636 C CYS A 44 6.254 7.579 7.075 1.00 0.00 C ATOM 637 O CYS A 44 6.679 8.508 7.762 1.00 0.00 O ATOM 638 CB CYS A 44 4.933 6.910 9.080 1.00 0.00 C ATOM 639 SG CYS A 44 3.197 7.001 9.658 1.00 0.00 S ATOM 0 H CYS A 44 6.129 5.114 6.602 1.00 0.00 H new ATOM 0 HA CYS A 44 4.202 6.936 7.055 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.434 6.106 9.619 1.00 0.00 H new ATOM 0 HB3 CYS A 44 5.436 7.838 9.352 1.00 0.00 H new ATOM 0 HG CYS A 44 2.623 5.846 9.492 1.00 0.00 H new ATOM 644 N ALA A 45 6.735 7.301 5.872 1.00 0.00 N ATOM 645 CA ALA A 45 7.818 8.091 5.279 1.00 0.00 C ATOM 646 C ALA A 45 7.834 7.985 3.761 1.00 0.00 C ATOM 647 O ALA A 45 7.675 6.902 3.205 1.00 0.00 O ATOM 648 CB ALA A 45 9.158 7.658 5.852 1.00 0.00 C ATOM 0 H ALA A 45 6.398 6.538 5.285 1.00 0.00 H new ATOM 0 HA ALA A 45 7.639 9.136 5.532 1.00 0.00 H new ATOM 0 HB1 ALA A 45 9.954 8.252 5.404 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.157 7.808 6.932 1.00 0.00 H new ATOM 0 HB3 ALA A 45 9.324 6.603 5.632 1.00 0.00 H new ATOM 654 N ALA A 46 8.045 9.117 3.091 1.00 0.00 N ATOM 655 CA ALA A 46 8.097 9.134 1.634 1.00 0.00 C ATOM 656 C ALA A 46 9.417 8.582 1.140 1.00 0.00 C ATOM 657 O ALA A 46 10.144 9.216 0.373 1.00 0.00 O ATOM 658 CB ALA A 46 7.852 10.533 1.091 1.00 0.00 C ATOM 0 H ALA A 46 8.182 10.027 3.532 1.00 0.00 H new ATOM 0 HA ALA A 46 7.299 8.492 1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.897 10.514 0.002 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.868 10.879 1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.615 11.211 1.474 1.00 0.00 H new ATOM 664 N THR A 47 9.696 7.384 1.597 1.00 0.00 N ATOM 665 CA THR A 47 10.902 6.661 1.251 1.00 0.00 C ATOM 666 C THR A 47 10.899 6.235 -0.224 1.00 0.00 C ATOM 667 O THR A 47 11.631 6.794 -1.040 1.00 0.00 O ATOM 668 CB THR A 47 10.959 5.447 2.162 1.00 0.00 C ATOM 669 OG1 THR A 47 11.351 5.829 3.469 1.00 0.00 O ATOM 670 CG2 THR A 47 11.903 4.353 1.703 1.00 0.00 C ATOM 0 H THR A 47 9.082 6.873 2.231 1.00 0.00 H new ATOM 0 HA THR A 47 11.778 7.296 1.385 1.00 0.00 H new ATOM 0 HB THR A 47 9.948 5.040 2.139 1.00 0.00 H new ATOM 0 HG1 THR A 47 11.382 5.037 4.046 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.877 3.528 2.415 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.595 3.995 0.721 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.917 4.749 1.643 1.00 0.00 H new ATOM 678 N CYS A 48 10.068 5.237 -0.550 1.00 0.00 N ATOM 679 CA CYS A 48 9.955 4.717 -1.921 1.00 0.00 C ATOM 680 C CYS A 48 11.133 3.799 -2.282 1.00 0.00 C ATOM 681 O CYS A 48 11.865 4.068 -3.236 1.00 0.00 O ATOM 682 CB CYS A 48 9.868 5.872 -2.929 1.00 0.00 C ATOM 683 SG CYS A 48 9.411 5.369 -4.622 1.00 0.00 S ATOM 0 H CYS A 48 9.459 4.770 0.122 1.00 0.00 H new ATOM 0 HA CYS A 48 9.040 4.126 -1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.137 6.596 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 48 10.831 6.381 -2.963 1.00 0.00 H new ATOM 688 N PRO A 49 11.341 2.703 -1.521 1.00 0.00 N ATOM 689 CA PRO A 49 12.429 1.756 -1.753 1.00 0.00 C ATOM 690 C PRO A 49 11.994 0.502 -2.523 1.00 0.00 C ATOM 691 O PRO A 49 12.827 -0.329 -2.884 1.00 0.00 O ATOM 692 CB PRO A 49 12.796 1.385 -0.324 1.00 0.00 C ATOM 693 CG PRO A 49 11.483 1.359 0.398 1.00 0.00 C ATOM 694 CD PRO A 49 10.548 2.290 -0.349 1.00 0.00 C ATOM 0 HA PRO A 49 13.231 2.177 -2.360 1.00 0.00 H new ATOM 0 HB2 PRO A 49 13.294 0.417 -0.279 1.00 0.00 H new ATOM 0 HB3 PRO A 49 13.477 2.114 0.114 1.00 0.00 H new ATOM 0 HG2 PRO A 49 11.078 0.347 0.426 1.00 0.00 H new ATOM 0 HG3 PRO A 49 11.605 1.683 1.432 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.629 1.784 -0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.259 3.145 0.262 1.00 0.00 H new ATOM 702 N SER A 50 10.688 0.370 -2.750 1.00 0.00 N ATOM 703 CA SER A 50 10.117 -0.786 -3.456 1.00 0.00 C ATOM 704 C SER A 50 11.025 -1.311 -4.567 1.00 0.00 C ATOM 705 O SER A 50 11.617 -0.537 -5.318 1.00 0.00 O ATOM 706 CB SER A 50 8.760 -0.411 -4.051 1.00 0.00 C ATOM 707 OG SER A 50 8.770 0.917 -4.544 1.00 0.00 O ATOM 0 H SER A 50 9.994 1.056 -2.453 1.00 0.00 H new ATOM 0 HA SER A 50 10.007 -1.582 -2.720 1.00 0.00 H new ATOM 0 HB2 SER A 50 8.510 -1.100 -4.858 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.985 -0.515 -3.292 1.00 0.00 H new ATOM 0 HG SER A 50 8.604 1.541 -3.807 1.00 0.00 H new ATOM 713 N LYS A 51 11.121 -2.638 -4.671 1.00 0.00 N ATOM 714 CA LYS A 51 11.945 -3.264 -5.699 1.00 0.00 C ATOM 715 C LYS A 51 11.314 -4.555 -6.226 1.00 0.00 C ATOM 716 O LYS A 51 10.499 -4.513 -7.146 1.00 0.00 O ATOM 717 CB LYS A 51 13.355 -3.532 -5.166 1.00 0.00 C ATOM 718 CG LYS A 51 14.156 -2.268 -4.896 1.00 0.00 C ATOM 719 CD LYS A 51 15.616 -2.436 -5.290 1.00 0.00 C ATOM 720 CE LYS A 51 16.275 -3.573 -4.523 1.00 0.00 C ATOM 721 NZ LYS A 51 16.696 -3.153 -3.158 1.00 0.00 N ATOM 0 H LYS A 51 10.639 -3.295 -4.057 1.00 0.00 H new ATOM 0 HA LYS A 51 12.011 -2.568 -6.535 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.282 -4.109 -4.244 1.00 0.00 H new ATOM 0 HB3 LYS A 51 13.895 -4.147 -5.886 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.722 -1.436 -5.451 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.091 -2.014 -3.838 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.685 -2.630 -6.360 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.154 -1.508 -5.099 1.00 0.00 H new ATOM 0 HE2 LYS A 51 15.581 -4.410 -4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 51 17.144 -3.929 -5.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 17.140 -3.956 -2.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 17.378 -2.371 -3.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 15.864 -2.837 -2.620 1.00 0.00 H new ATOM 735 N LYS A 52 11.687 -5.699 -5.653 1.00 0.00 N ATOM 736 CA LYS A 52 11.141 -6.977 -6.098 1.00 0.00 C ATOM 737 C LYS A 52 11.593 -8.129 -5.200 1.00 0.00 C ATOM 738 O LYS A 52 10.765 -8.826 -4.612 1.00 0.00 O ATOM 739 CB LYS A 52 11.563 -7.251 -7.546 1.00 0.00 C ATOM 740 CG LYS A 52 10.478 -6.945 -8.567 1.00 0.00 C ATOM 741 CD LYS A 52 10.649 -7.781 -9.826 1.00 0.00 C ATOM 742 CE LYS A 52 11.992 -7.519 -10.491 1.00 0.00 C ATOM 743 NZ LYS A 52 12.326 -6.067 -10.520 1.00 0.00 N ATOM 0 H LYS A 52 12.358 -5.766 -4.888 1.00 0.00 H new ATOM 0 HA LYS A 52 10.055 -6.912 -6.038 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.446 -6.655 -7.777 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.852 -8.298 -7.639 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.499 -7.140 -8.129 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.507 -5.886 -8.825 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.566 -8.839 -9.576 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.845 -7.555 -10.526 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.773 -8.060 -9.957 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.974 -7.908 -11.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.967 -5.874 -11.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.454 -5.512 -10.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.791 -5.800 -9.629 1.00 0.00 H new ATOM 757 N PRO A 53 12.918 -8.352 -5.095 1.00 0.00 N ATOM 758 CA PRO A 53 13.489 -9.429 -4.282 1.00 0.00 C ATOM 759 C PRO A 53 12.738 -9.686 -2.976 1.00 0.00 C ATOM 760 O PRO A 53 12.250 -10.792 -2.742 1.00 0.00 O ATOM 761 CB PRO A 53 14.895 -8.912 -4.003 1.00 0.00 C ATOM 762 CG PRO A 53 15.259 -8.152 -5.233 1.00 0.00 C ATOM 763 CD PRO A 53 13.973 -7.575 -5.777 1.00 0.00 C ATOM 0 HA PRO A 53 13.445 -10.390 -4.794 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.916 -8.273 -3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.591 -9.731 -3.821 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.973 -7.361 -5.003 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.732 -8.805 -5.967 1.00 0.00 H new ATOM 0 HD2 PRO A 53 13.889 -6.510 -5.559 1.00 0.00 H new ATOM 0 HD3 PRO A 53 13.913 -7.684 -6.860 1.00 0.00 H new ATOM 771 N TYR A 54 12.657 -8.670 -2.121 1.00 0.00 N ATOM 772 CA TYR A 54 11.974 -8.815 -0.836 1.00 0.00 C ATOM 773 C TYR A 54 10.878 -7.769 -0.659 1.00 0.00 C ATOM 774 O TYR A 54 10.540 -7.409 0.468 1.00 0.00 O ATOM 775 CB TYR A 54 12.975 -8.712 0.323 1.00 0.00 C ATOM 776 CG TYR A 54 14.421 -8.879 -0.091 1.00 0.00 C ATOM 777 CD1 TYR A 54 14.982 -10.142 -0.234 1.00 0.00 C ATOM 778 CD2 TYR A 54 15.223 -7.773 -0.343 1.00 0.00 C ATOM 779 CE1 TYR A 54 16.302 -10.298 -0.613 1.00 0.00 C ATOM 780 CE2 TYR A 54 16.544 -7.921 -0.724 1.00 0.00 C ATOM 781 CZ TYR A 54 17.078 -9.186 -0.858 1.00 0.00 C ATOM 782 OH TYR A 54 18.392 -9.339 -1.238 1.00 0.00 O ATOM 0 H TYR A 54 13.051 -7.745 -2.291 1.00 0.00 H new ATOM 0 HA TYR A 54 11.510 -9.801 -0.827 1.00 0.00 H new ATOM 0 HB2 TYR A 54 12.856 -7.742 0.806 1.00 0.00 H new ATOM 0 HB3 TYR A 54 12.732 -9.470 1.067 1.00 0.00 H new ATOM 0 HD1 TYR A 54 14.377 -11.016 -0.046 1.00 0.00 H new ATOM 0 HD2 TYR A 54 14.808 -6.781 -0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 54 16.723 -11.287 -0.717 1.00 0.00 H new ATOM 0 HE2 TYR A 54 17.154 -7.051 -0.916 1.00 0.00 H new ATOM 0 HH TYR A 54 18.798 -8.457 -1.373 1.00 0.00 H new ATOM 838 N THR A 58 5.336 0.672 -1.840 1.00 0.00 N ATOM 839 CA THR A 58 5.656 1.659 -0.806 1.00 0.00 C ATOM 840 C THR A 58 5.138 3.035 -1.192 1.00 0.00 C ATOM 841 O THR A 58 4.159 3.530 -0.633 1.00 0.00 O ATOM 842 CB THR A 58 7.169 1.760 -0.566 1.00 0.00 C ATOM 843 OG1 THR A 58 7.887 1.406 -1.738 1.00 0.00 O ATOM 844 CG2 THR A 58 7.661 0.892 0.575 1.00 0.00 C ATOM 0 HA THR A 58 5.170 1.320 0.109 1.00 0.00 H new ATOM 0 HB THR A 58 7.351 2.801 -0.297 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.259 1.112 -2.430 1.00 0.00 H new ATOM 0 HG21 THR A 58 8.738 1.014 0.687 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.164 1.189 1.499 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.434 -0.153 0.361 1.00 0.00 H new ATOM 852 N CYS A 59 5.830 3.655 -2.136 1.00 0.00 N ATOM 853 CA CYS A 59 5.481 4.990 -2.591 1.00 0.00 C ATOM 854 C CYS A 59 4.262 4.987 -3.498 1.00 0.00 C ATOM 855 O CYS A 59 4.186 4.229 -4.467 1.00 0.00 O ATOM 856 CB CYS A 59 6.672 5.642 -3.301 1.00 0.00 C ATOM 857 SG CYS A 59 7.568 4.532 -4.438 1.00 0.00 S ATOM 0 H CYS A 59 6.641 3.251 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 59 5.227 5.576 -1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.317 6.507 -3.861 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.369 6.013 -2.550 1.00 0.00 H new ATOM 862 N CYS A 60 3.309 5.850 -3.167 1.00 0.00 N ATOM 863 CA CYS A 60 2.078 5.974 -3.932 1.00 0.00 C ATOM 864 C CYS A 60 1.500 7.380 -3.794 1.00 0.00 C ATOM 865 O CYS A 60 1.108 7.795 -2.704 1.00 0.00 O ATOM 866 CB CYS A 60 1.067 4.941 -3.448 1.00 0.00 C ATOM 867 SG CYS A 60 1.269 3.297 -4.210 1.00 0.00 S ATOM 0 H CYS A 60 3.368 6.479 -2.366 1.00 0.00 H new ATOM 0 HA CYS A 60 2.299 5.796 -4.984 1.00 0.00 H new ATOM 0 HB2 CYS A 60 1.153 4.842 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.061 5.306 -3.656 1.00 0.00 H new ATOM 872 N SER A 61 1.458 8.110 -4.902 1.00 0.00 N ATOM 873 CA SER A 61 0.936 9.472 -4.899 1.00 0.00 C ATOM 874 C SER A 61 -0.549 9.496 -5.249 1.00 0.00 C ATOM 875 O SER A 61 -0.993 10.314 -6.056 1.00 0.00 O ATOM 876 CB SER A 61 1.719 10.338 -5.886 1.00 0.00 C ATOM 877 OG SER A 61 1.710 11.700 -5.491 1.00 0.00 O ATOM 0 H SER A 61 1.779 7.783 -5.813 1.00 0.00 H new ATOM 0 HA SER A 61 1.054 9.875 -3.893 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.747 9.982 -5.950 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.286 10.242 -6.882 1.00 0.00 H new ATOM 0 HG SER A 61 2.219 12.232 -6.138 1.00 0.00 H new ATOM 883 N THR A 62 -1.318 8.599 -4.638 1.00 0.00 N ATOM 884 CA THR A 62 -2.753 8.531 -4.896 1.00 0.00 C ATOM 885 C THR A 62 -3.506 7.864 -3.745 1.00 0.00 C ATOM 886 O THR A 62 -4.623 7.382 -3.928 1.00 0.00 O ATOM 887 CB THR A 62 -3.017 7.772 -6.197 1.00 0.00 C ATOM 888 OG1 THR A 62 -4.408 7.604 -6.408 1.00 0.00 O ATOM 889 CG2 THR A 62 -2.378 6.400 -6.230 1.00 0.00 C ATOM 0 H THR A 62 -0.975 7.914 -3.965 1.00 0.00 H new ATOM 0 HA THR A 62 -3.120 9.553 -4.987 1.00 0.00 H new ATOM 0 HB THR A 62 -2.570 8.382 -6.982 1.00 0.00 H new ATOM 0 HG1 THR A 62 -4.823 7.258 -5.591 1.00 0.00 H new ATOM 0 HG21 THR A 62 -2.604 5.916 -7.180 1.00 0.00 H new ATOM 0 HG22 THR A 62 -1.298 6.499 -6.121 1.00 0.00 H new ATOM 0 HG23 THR A 62 -2.771 5.796 -5.412 1.00 0.00 H new ATOM 897 N ASP A 63 -2.897 7.841 -2.561 1.00 0.00 N ATOM 898 CA ASP A 63 -3.526 7.231 -1.393 1.00 0.00 C ATOM 899 C ASP A 63 -3.830 5.759 -1.650 1.00 0.00 C ATOM 900 O ASP A 63 -3.965 5.344 -2.800 1.00 0.00 O ATOM 901 CB ASP A 63 -4.809 7.981 -1.033 1.00 0.00 C ATOM 902 CG ASP A 63 -4.546 9.424 -0.649 1.00 0.00 C ATOM 903 OD1 ASP A 63 -3.890 10.138 -1.436 1.00 0.00 O ATOM 904 OD2 ASP A 63 -4.998 9.841 0.438 1.00 0.00 O ATOM 0 H ASP A 63 -1.973 8.236 -2.386 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.832 7.296 -0.555 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.494 7.952 -1.881 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -5.304 7.472 -0.206 1.00 0.00 H new ATOM 909 N LYS A 64 -3.923 4.969 -0.577 1.00 0.00 N ATOM 910 CA LYS A 64 -4.193 3.538 -0.700 1.00 0.00 C ATOM 911 C LYS A 64 -3.258 2.951 -1.721 1.00 0.00 C ATOM 912 O LYS A 64 -2.128 2.579 -1.406 1.00 0.00 O ATOM 913 CB LYS A 64 -5.651 3.294 -1.105 1.00 0.00 C ATOM 914 CG LYS A 64 -5.978 1.843 -1.428 1.00 0.00 C ATOM 915 CD LYS A 64 -6.175 1.018 -0.167 1.00 0.00 C ATOM 916 CE LYS A 64 -7.646 0.910 0.202 1.00 0.00 C ATOM 917 NZ LYS A 64 -8.428 0.173 -0.831 1.00 0.00 N ATOM 0 H LYS A 64 -3.815 5.297 0.383 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.031 3.056 0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.301 3.629 -0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.882 3.908 -1.975 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -6.882 1.800 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.173 1.412 -2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.761 0.020 -0.315 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.624 1.473 0.657 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.743 0.401 1.161 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.063 1.909 0.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.236 -0.302 -0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.775 0.843 -1.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.819 -0.537 -1.287 1.00 0.00 H new ATOM 931 N CYS A 65 -3.707 2.929 -2.958 1.00 0.00 N ATOM 932 CA CYS A 65 -2.876 2.462 -4.031 1.00 0.00 C ATOM 933 C CYS A 65 -2.342 1.043 -3.797 1.00 0.00 C ATOM 934 O CYS A 65 -1.584 0.527 -4.619 1.00 0.00 O ATOM 935 CB CYS A 65 -1.743 3.467 -4.130 1.00 0.00 C ATOM 936 SG CYS A 65 -0.420 3.050 -5.308 1.00 0.00 S ATOM 0 H CYS A 65 -4.641 3.229 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 65 -3.448 2.393 -4.957 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -2.162 4.433 -4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -1.300 3.586 -3.141 1.00 0.00 H new ATOM 941 N ASN A 66 -2.727 0.400 -2.686 1.00 0.00 N ATOM 942 CA ASN A 66 -2.254 -0.947 -2.408 1.00 0.00 C ATOM 943 C ASN A 66 -2.481 -1.860 -3.618 1.00 0.00 C ATOM 944 O ASN A 66 -3.622 -2.094 -4.015 1.00 0.00 O ATOM 945 CB ASN A 66 -2.963 -1.518 -1.176 1.00 0.00 C ATOM 946 CG ASN A 66 -1.994 -2.124 -0.179 1.00 0.00 C ATOM 947 OD1 ASN A 66 -2.124 -1.929 1.029 1.00 0.00 O ATOM 948 ND2 ASN A 66 -1.013 -2.865 -0.683 1.00 0.00 N ATOM 0 H ASN A 66 -3.354 0.789 -1.981 1.00 0.00 H new ATOM 0 HA ASN A 66 -1.184 -0.899 -2.206 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -3.533 -0.727 -0.689 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -3.678 -2.278 -1.491 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -0.330 -3.298 -0.061 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -0.943 -3.001 -1.692 1.00 0.00 H new ATOM 955 N PRO A 67 -1.397 -2.374 -4.237 1.00 0.00 N ATOM 956 CA PRO A 67 -1.490 -3.243 -5.419 1.00 0.00 C ATOM 957 C PRO A 67 -2.010 -4.650 -5.112 1.00 0.00 C ATOM 958 O PRO A 67 -2.004 -5.516 -5.987 1.00 0.00 O ATOM 959 CB PRO A 67 -0.044 -3.320 -5.938 1.00 0.00 C ATOM 960 CG PRO A 67 0.719 -2.292 -5.170 1.00 0.00 C ATOM 961 CD PRO A 67 0.003 -2.133 -3.862 1.00 0.00 C ATOM 0 HA PRO A 67 -2.203 -2.837 -6.136 1.00 0.00 H new ATOM 0 HB2 PRO A 67 0.375 -4.314 -5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -0.002 -3.120 -7.009 1.00 0.00 H new ATOM 0 HG2 PRO A 67 1.750 -2.608 -5.014 1.00 0.00 H new ATOM 0 HG3 PRO A 67 0.754 -1.347 -5.712 1.00 0.00 H new ATOM 0 HD2 PRO A 67 0.353 -2.848 -3.118 1.00 0.00 H new ATOM 0 HD3 PRO A 67 0.145 -1.138 -3.440 1.00 0.00 H new ATOM 969 N HIS A 68 -2.458 -4.882 -3.877 1.00 0.00 N ATOM 970 CA HIS A 68 -2.977 -6.191 -3.482 1.00 0.00 C ATOM 971 C HIS A 68 -3.903 -6.777 -4.552 1.00 0.00 C ATOM 972 O HIS A 68 -3.743 -7.931 -4.950 1.00 0.00 O ATOM 973 CB HIS A 68 -3.718 -6.089 -2.146 1.00 0.00 C ATOM 974 CG HIS A 68 -3.884 -7.405 -1.454 1.00 0.00 C ATOM 975 ND1 HIS A 68 -3.694 -7.573 -0.099 1.00 0.00 N ATOM 976 CD2 HIS A 68 -4.230 -8.623 -1.936 1.00 0.00 C ATOM 977 CE1 HIS A 68 -3.913 -8.835 0.222 1.00 0.00 C ATOM 978 NE2 HIS A 68 -4.243 -9.492 -0.874 1.00 0.00 N ATOM 0 H HIS A 68 -2.472 -4.182 -3.135 1.00 0.00 H new ATOM 0 HA HIS A 68 -2.126 -6.863 -3.370 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -3.176 -5.408 -1.490 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.701 -5.651 -2.317 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.454 -8.865 -2.964 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -3.835 -9.258 1.213 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -4.471 -10.485 -0.924 1.00 0.00 H new ATOM 987 N PRO A 69 -4.883 -5.994 -5.040 1.00 0.00 N ATOM 988 CA PRO A 69 -5.816 -6.456 -6.068 1.00 0.00 C ATOM 989 C PRO A 69 -5.231 -6.333 -7.471 1.00 0.00 C ATOM 990 O PRO A 69 -4.133 -5.806 -7.650 1.00 0.00 O ATOM 991 CB PRO A 69 -7.000 -5.511 -5.894 1.00 0.00 C ATOM 992 CG PRO A 69 -6.390 -4.231 -5.436 1.00 0.00 C ATOM 993 CD PRO A 69 -5.162 -4.600 -4.639 1.00 0.00 C ATOM 0 HA PRO A 69 -6.070 -7.511 -5.961 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -7.544 -5.379 -6.829 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.711 -5.896 -5.163 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -6.126 -3.602 -6.286 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -7.092 -3.664 -4.825 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -4.324 -3.943 -4.870 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.343 -4.521 -3.567 1.00 0.00 H new ATOM 1001 N LYS A 70 -5.969 -6.817 -8.463 1.00 0.00 N ATOM 1002 CA LYS A 70 -5.517 -6.755 -9.849 1.00 0.00 C ATOM 1003 C LYS A 70 -6.696 -6.591 -10.807 1.00 0.00 C ATOM 1004 O LYS A 70 -6.585 -6.893 -11.995 1.00 0.00 O ATOM 1005 CB LYS A 70 -4.723 -8.015 -10.205 1.00 0.00 C ATOM 1006 CG LYS A 70 -3.219 -7.791 -10.258 1.00 0.00 C ATOM 1007 CD LYS A 70 -2.589 -8.480 -11.460 1.00 0.00 C ATOM 1008 CE LYS A 70 -1.631 -9.581 -11.034 1.00 0.00 C ATOM 1009 NZ LYS A 70 -0.216 -9.117 -11.036 1.00 0.00 N ATOM 0 H LYS A 70 -6.881 -7.256 -8.335 1.00 0.00 H new ATOM 0 HA LYS A 70 -4.870 -5.884 -9.953 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -4.941 -8.791 -9.471 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -5.061 -8.387 -11.172 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -3.012 -6.722 -10.302 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -2.763 -8.167 -9.342 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -3.372 -8.902 -12.090 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.055 -7.745 -12.063 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.898 -9.928 -10.036 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -1.735 -10.433 -11.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 0.405 -9.897 -10.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 0.047 -8.809 -11.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -0.111 -8.321 -10.375 1.00 0.00 H new ATOM 1023 N GLN A 71 -7.823 -6.108 -10.286 1.00 0.00 N ATOM 1024 CA GLN A 71 -9.019 -5.903 -11.097 1.00 0.00 C ATOM 1025 C GLN A 71 -9.614 -7.235 -11.546 1.00 0.00 C ATOM 1026 O GLN A 71 -10.720 -7.598 -11.147 1.00 0.00 O ATOM 1027 CB GLN A 71 -8.698 -5.037 -12.318 1.00 0.00 C ATOM 1028 CG GLN A 71 -9.923 -4.394 -12.947 1.00 0.00 C ATOM 1029 CD GLN A 71 -9.712 -4.040 -14.407 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -9.918 -2.899 -14.817 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -9.302 -5.023 -15.200 1.00 0.00 N ATOM 0 H GLN A 71 -7.931 -5.852 -9.305 1.00 0.00 H new ATOM 0 HA GLN A 71 -9.755 -5.388 -10.480 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -7.998 -4.255 -12.024 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -8.195 -5.650 -13.066 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -10.770 -5.074 -12.861 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -10.181 -3.492 -12.392 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -9.144 -5.955 -14.817 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.145 -4.846 -16.192 1.00 0.00 H new