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 50 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 4 HIS : no HE2:sc= -7.01! C(o=-9.4!,f=-11!) USER MOD Set 2.2: A 6 THR OG1 : rot 78:sc= -0.523 USER MOD Set 2.3: A 66 ASN : amide:sc= -1.84! C(o=-9.4!,f=-12!) USER MOD Single : A 1 ILE N :NH3+ -162:sc= -0.113 (180deg=-0.66) USER MOD Single : A 5 THR OG1 : rot -68:sc= 1.12 USER MOD Single : A 8 THR OG1 : rot -33:sc= 0.864 USER MOD Single : A 21 ASN : amide:sc= -0.089 K(o=-0.089,f=-3!) 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 -114:sc= -3.55! (180deg=-10!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -179:sc= -1.12 (180deg=-1.14) USER MOD Single : A 44 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 15:sc= 1.2 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.487 USER MOD Single : A 61 SER OG : rot -58:sc= 0.152 USER MOD Single : A 62 THR OG1 : rot -115:sc= -0.136 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 70 LYS NZ :NH3+ -169:sc= 0.863 (180deg=0.799) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 196 THR OG1 : rot -54:sc= 0.123 USER MOD Single : B 198 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.151 15.783 -8.774 1.00 0.00 N ATOM 2 CA ILE A 1 -3.792 15.312 -8.399 1.00 0.00 C ATOM 3 C ILE A 1 -3.740 14.900 -6.931 1.00 0.00 C ATOM 4 O ILE A 1 -3.302 15.670 -6.077 1.00 0.00 O ATOM 5 CB ILE A 1 -2.734 16.403 -8.652 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.885 16.974 -10.064 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.335 15.841 -8.446 1.00 0.00 C ATOM 8 CD1 ILE A 1 -2.649 15.955 -11.156 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.251 15.766 -9.809 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.865 15.159 -8.347 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.289 16.754 -8.429 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.570 14.447 -9.024 1.00 0.00 H new ATOM 0 HB ILE A 1 -2.888 17.211 -7.937 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.887 17.388 -10.175 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.184 17.799 -10.190 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -0.598 16.623 -8.628 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.235 15.480 -7.422 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.168 15.017 -9.140 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.773 16.430 -12.129 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.637 15.559 -11.071 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.367 15.141 -11.055 1.00 0.00 H new ATOM 22 N VAL A 2 -4.189 13.682 -6.647 1.00 0.00 N ATOM 23 CA VAL A 2 -4.193 13.169 -5.283 1.00 0.00 C ATOM 24 C VAL A 2 -4.579 11.690 -5.255 1.00 0.00 C ATOM 25 O VAL A 2 -4.993 11.130 -6.271 1.00 0.00 O ATOM 26 CB VAL A 2 -5.154 13.979 -4.384 1.00 0.00 C ATOM 27 CG1 VAL A 2 -6.601 13.555 -4.601 1.00 0.00 C ATOM 28 CG2 VAL A 2 -4.762 13.839 -2.923 1.00 0.00 C ATOM 0 H VAL A 2 -4.555 13.032 -7.343 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.181 13.275 -4.893 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.072 15.030 -4.663 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.253 14.143 -3.955 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.877 13.721 -5.642 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.710 12.497 -4.361 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.450 14.416 -2.305 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.807 12.789 -2.633 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.747 14.211 -2.781 1.00 0.00 H new ATOM 38 N CYS A 3 -4.434 11.057 -4.093 1.00 0.00 N ATOM 39 CA CYS A 3 -4.759 9.647 -3.948 1.00 0.00 C ATOM 40 C CYS A 3 -5.962 9.451 -3.023 1.00 0.00 C ATOM 41 O CYS A 3 -6.719 10.389 -2.774 1.00 0.00 O ATOM 42 CB CYS A 3 -3.525 8.889 -3.441 1.00 0.00 C ATOM 43 SG CYS A 3 -3.324 8.837 -1.627 1.00 0.00 S ATOM 0 H CYS A 3 -4.093 11.501 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.040 9.242 -4.920 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.571 7.866 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.636 9.347 -3.875 1.00 0.00 H new ATOM 48 N HIS A 4 -6.134 8.232 -2.519 1.00 0.00 N ATOM 49 CA HIS A 4 -7.248 7.927 -1.628 1.00 0.00 C ATOM 50 C HIS A 4 -6.849 6.887 -0.587 1.00 0.00 C ATOM 51 O HIS A 4 -5.693 6.471 -0.521 1.00 0.00 O ATOM 52 CB HIS A 4 -8.468 7.437 -2.415 1.00 0.00 C ATOM 53 CG HIS A 4 -8.145 6.642 -3.644 1.00 0.00 C ATOM 54 ND1 HIS A 4 -8.436 5.298 -3.764 1.00 0.00 N ATOM 55 CD2 HIS A 4 -7.587 7.009 -4.822 1.00 0.00 C ATOM 56 CE1 HIS A 4 -8.073 4.876 -4.961 1.00 0.00 C ATOM 57 NE2 HIS A 4 -7.557 5.893 -5.624 1.00 0.00 N ATOM 0 H HIS A 4 -5.518 7.442 -2.712 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.515 8.850 -1.114 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.086 6.827 -1.757 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.067 8.301 -2.705 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.865 4.721 -3.040 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.232 7.995 -5.083 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.180 3.868 -5.334 1.00 0.00 H new ATOM 66 N THR A 5 -7.815 6.475 0.224 1.00 0.00 N ATOM 67 CA THR A 5 -7.567 5.481 1.265 1.00 0.00 C ATOM 68 C THR A 5 -7.986 4.093 0.795 1.00 0.00 C ATOM 69 O THR A 5 -9.068 3.610 1.130 1.00 0.00 O ATOM 70 CB THR A 5 -8.296 5.843 2.575 1.00 0.00 C ATOM 71 OG1 THR A 5 -8.654 4.676 3.293 1.00 0.00 O ATOM 72 CG2 THR A 5 -9.557 6.659 2.377 1.00 0.00 C ATOM 0 H THR A 5 -8.777 6.812 0.183 1.00 0.00 H new ATOM 0 HA THR A 5 -6.496 5.476 1.466 1.00 0.00 H new ATOM 0 HB THR A 5 -7.580 6.451 3.128 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.345 4.187 2.799 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.009 6.871 3.346 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.309 7.596 1.879 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.261 6.097 1.763 1.00 0.00 H new ATOM 80 N THR A 6 -7.118 3.454 0.021 1.00 0.00 N ATOM 81 CA THR A 6 -7.391 2.118 -0.492 1.00 0.00 C ATOM 82 C THR A 6 -6.885 1.050 0.477 1.00 0.00 C ATOM 83 O THR A 6 -7.086 -0.143 0.253 1.00 0.00 O ATOM 84 CB THR A 6 -6.741 1.932 -1.864 1.00 0.00 C ATOM 85 OG1 THR A 6 -7.256 2.871 -2.790 1.00 0.00 O ATOM 86 CG2 THR A 6 -6.948 0.550 -2.446 1.00 0.00 C ATOM 0 H THR A 6 -6.218 3.840 -0.265 1.00 0.00 H new ATOM 0 HA THR A 6 -8.471 2.007 -0.594 1.00 0.00 H new ATOM 0 HB THR A 6 -5.673 2.080 -1.701 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.840 3.745 -2.635 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.461 0.488 -3.419 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.517 -0.195 -1.777 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.015 0.360 -2.562 1.00 0.00 H new ATOM 94 N ALA A 7 -6.232 1.481 1.554 1.00 0.00 N ATOM 95 CA ALA A 7 -5.707 0.554 2.549 1.00 0.00 C ATOM 96 C ALA A 7 -6.813 0.079 3.484 1.00 0.00 C ATOM 97 O ALA A 7 -7.587 0.883 4.002 1.00 0.00 O ATOM 98 CB ALA A 7 -4.586 1.208 3.342 1.00 0.00 C ATOM 0 H ALA A 7 -6.055 2.465 1.758 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.305 -0.315 2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.204 0.504 4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.781 1.496 2.665 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.968 2.094 3.849 1.00 0.00 H new ATOM 104 N THR A 8 -6.885 -1.231 3.692 1.00 0.00 N ATOM 105 CA THR A 8 -7.904 -1.811 4.560 1.00 0.00 C ATOM 106 C THR A 8 -9.302 -1.417 4.089 1.00 0.00 C ATOM 107 O THR A 8 -10.243 -1.365 4.882 1.00 0.00 O ATOM 108 CB THR A 8 -7.693 -1.358 6.008 1.00 0.00 C ATOM 109 OG1 THR A 8 -8.221 -0.059 6.210 1.00 0.00 O ATOM 110 CG2 THR A 8 -6.239 -1.331 6.426 1.00 0.00 C ATOM 0 H THR A 8 -6.251 -1.911 3.272 1.00 0.00 H new ATOM 0 HA THR A 8 -7.814 -2.896 4.512 1.00 0.00 H new ATOM 0 HB THR A 8 -8.214 -2.097 6.617 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.118 0.467 5.390 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.164 -1.001 7.462 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.815 -2.331 6.332 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.689 -0.642 5.785 1.00 0.00 H new ATOM 223 N PRO A 17 -4.992 16.523 3.896 1.00 0.00 N ATOM 224 CA PRO A 17 -5.396 17.906 4.172 1.00 0.00 C ATOM 225 C PRO A 17 -4.230 18.829 4.551 1.00 0.00 C ATOM 226 O PRO A 17 -4.109 19.923 4.000 1.00 0.00 O ATOM 227 CB PRO A 17 -6.387 17.791 5.342 1.00 0.00 C ATOM 228 CG PRO A 17 -6.320 16.377 5.818 1.00 0.00 C ATOM 229 CD PRO A 17 -5.776 15.556 4.685 1.00 0.00 C ATOM 0 HA PRO A 17 -5.822 18.360 3.277 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.124 18.483 6.142 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.397 18.045 5.021 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.678 16.296 6.695 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.308 16.022 6.112 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.154 14.737 5.047 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.576 15.111 4.093 1.00 0.00 H new ATOM 237 N PRO A 18 -3.362 18.424 5.501 1.00 0.00 N ATOM 238 CA PRO A 18 -2.232 19.255 5.933 1.00 0.00 C ATOM 239 C PRO A 18 -1.325 19.666 4.775 1.00 0.00 C ATOM 240 O PRO A 18 -1.423 20.786 4.272 1.00 0.00 O ATOM 241 CB PRO A 18 -1.474 18.367 6.932 1.00 0.00 C ATOM 242 CG PRO A 18 -1.996 16.989 6.711 1.00 0.00 C ATOM 243 CD PRO A 18 -3.410 17.152 6.239 1.00 0.00 C ATOM 0 HA PRO A 18 -2.573 20.196 6.366 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -0.399 18.412 6.760 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -1.647 18.693 7.958 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.397 16.459 5.971 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.957 16.405 7.631 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.721 16.325 5.600 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.112 17.194 7.072 1.00 0.00 H new ATOM 251 N GLY A 19 -0.441 18.765 4.358 1.00 0.00 N ATOM 252 CA GLY A 19 0.464 19.072 3.266 1.00 0.00 C ATOM 253 C GLY A 19 0.884 17.840 2.493 1.00 0.00 C ATOM 254 O GLY A 19 0.119 16.883 2.371 1.00 0.00 O ATOM 0 H GLY A 19 -0.335 17.831 4.755 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.018 19.776 2.587 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.350 19.567 3.662 1.00 0.00 H new ATOM 258 N GLU A 20 2.104 17.864 1.966 1.00 0.00 N ATOM 259 CA GLU A 20 2.624 16.740 1.197 1.00 0.00 C ATOM 260 C GLU A 20 1.725 16.444 0.002 1.00 0.00 C ATOM 261 O GLU A 20 0.723 17.125 -0.217 1.00 0.00 O ATOM 262 CB GLU A 20 2.745 15.498 2.082 1.00 0.00 C ATOM 263 CG GLU A 20 3.294 15.789 3.470 1.00 0.00 C ATOM 264 CD GLU A 20 4.721 16.301 3.438 1.00 0.00 C ATOM 265 OE1 GLU A 20 5.041 17.109 2.541 1.00 0.00 O ATOM 266 OE2 GLU A 20 5.516 15.894 4.309 1.00 0.00 O ATOM 0 H GLU A 20 2.750 18.648 2.057 1.00 0.00 H new ATOM 0 HA GLU A 20 3.614 17.008 0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.763 15.034 2.179 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.393 14.773 1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.658 16.526 3.961 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.251 14.881 4.071 1.00 0.00 H new ATOM 273 N ASN A 21 2.090 15.428 -0.771 1.00 0.00 N ATOM 274 CA ASN A 21 1.313 15.046 -1.944 1.00 0.00 C ATOM 275 C ASN A 21 1.909 13.813 -2.613 1.00 0.00 C ATOM 276 O ASN A 21 1.951 13.721 -3.839 1.00 0.00 O ATOM 277 CB ASN A 21 1.254 16.206 -2.941 1.00 0.00 C ATOM 278 CG ASN A 21 2.617 16.817 -3.199 1.00 0.00 C ATOM 279 OD1 ASN A 21 3.557 16.126 -3.591 1.00 0.00 O ATOM 280 ND2 ASN A 21 2.731 18.122 -2.979 1.00 0.00 N ATOM 0 H ASN A 21 2.918 14.855 -0.607 1.00 0.00 H new ATOM 0 HA ASN A 21 0.301 14.805 -1.618 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.834 15.851 -3.882 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.581 16.974 -2.561 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.624 18.589 -3.135 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.925 18.657 -2.654 1.00 0.00 H new ATOM 287 N LEU A 22 2.370 12.868 -1.800 1.00 0.00 N ATOM 288 CA LEU A 22 2.963 11.639 -2.313 1.00 0.00 C ATOM 289 C LEU A 22 2.665 10.466 -1.384 1.00 0.00 C ATOM 290 O LEU A 22 3.494 10.090 -0.556 1.00 0.00 O ATOM 291 CB LEU A 22 4.475 11.805 -2.480 1.00 0.00 C ATOM 292 CG LEU A 22 4.930 13.187 -2.956 1.00 0.00 C ATOM 293 CD1 LEU A 22 5.133 14.119 -1.772 1.00 0.00 C ATOM 294 CD2 LEU A 22 6.210 13.074 -3.771 1.00 0.00 C ATOM 0 H LEU A 22 2.344 12.930 -0.782 1.00 0.00 H new ATOM 0 HA LEU A 22 2.521 11.430 -3.287 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.956 11.591 -1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.830 11.058 -3.190 1.00 0.00 H new ATOM 0 HG LEU A 22 4.151 13.606 -3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.456 15.097 -2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.195 14.224 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.893 13.705 -1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.520 14.065 -4.102 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.995 12.635 -3.156 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.033 12.441 -4.640 1.00 0.00 H new ATOM 306 N CYS A 23 1.471 9.895 -1.526 1.00 0.00 N ATOM 307 CA CYS A 23 1.057 8.769 -0.697 1.00 0.00 C ATOM 308 C CYS A 23 2.031 7.597 -0.838 1.00 0.00 C ATOM 309 O CYS A 23 2.254 7.095 -1.934 1.00 0.00 O ATOM 310 CB CYS A 23 -0.370 8.340 -1.057 1.00 0.00 C ATOM 311 SG CYS A 23 -1.528 9.730 -1.304 1.00 0.00 S ATOM 0 H CYS A 23 0.774 10.195 -2.208 1.00 0.00 H new ATOM 0 HA CYS A 23 1.069 9.087 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.339 7.741 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.755 7.697 -0.266 1.00 0.00 H new ATOM 316 N TYR A 24 2.634 7.184 0.276 1.00 0.00 N ATOM 317 CA TYR A 24 3.611 6.095 0.245 1.00 0.00 C ATOM 318 C TYR A 24 3.383 5.052 1.348 1.00 0.00 C ATOM 319 O TYR A 24 3.677 3.873 1.164 1.00 0.00 O ATOM 320 CB TYR A 24 5.024 6.686 0.358 1.00 0.00 C ATOM 321 CG TYR A 24 5.523 6.864 1.781 1.00 0.00 C ATOM 322 CD1 TYR A 24 4.787 7.573 2.725 1.00 0.00 C ATOM 323 CD2 TYR A 24 6.734 6.314 2.174 1.00 0.00 C ATOM 324 CE1 TYR A 24 5.249 7.725 4.021 1.00 0.00 C ATOM 325 CE2 TYR A 24 7.201 6.462 3.466 1.00 0.00 C ATOM 326 CZ TYR A 24 6.456 7.166 4.385 1.00 0.00 C ATOM 327 OH TYR A 24 6.918 7.315 5.672 1.00 0.00 O ATOM 0 H TYR A 24 2.467 7.581 1.201 1.00 0.00 H new ATOM 0 HA TYR A 24 3.490 5.571 -0.703 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.718 6.039 -0.178 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.040 7.654 -0.142 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.841 8.011 2.443 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.322 5.760 1.457 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.667 8.278 4.743 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.147 6.027 3.754 1.00 0.00 H new ATOM 0 HH TYR A 24 7.781 6.861 5.764 1.00 0.00 H new ATOM 337 N ARG A 25 2.889 5.503 2.494 1.00 0.00 N ATOM 338 CA ARG A 25 2.645 4.638 3.654 1.00 0.00 C ATOM 339 C ARG A 25 3.723 3.548 3.820 1.00 0.00 C ATOM 340 O ARG A 25 4.893 3.857 4.041 1.00 0.00 O ATOM 341 CB ARG A 25 1.260 4.006 3.606 1.00 0.00 C ATOM 342 CG ARG A 25 0.792 3.475 4.951 1.00 0.00 C ATOM 343 CD ARG A 25 -0.325 2.454 4.794 1.00 0.00 C ATOM 344 NE ARG A 25 -1.615 2.987 5.224 1.00 0.00 N ATOM 345 CZ ARG A 25 -2.655 2.230 5.565 1.00 0.00 C ATOM 346 NH1 ARG A 25 -2.561 0.905 5.529 1.00 0.00 N ATOM 347 NH2 ARG A 25 -3.792 2.797 5.944 1.00 0.00 N ATOM 0 H ARG A 25 2.644 6.481 2.651 1.00 0.00 H new ATOM 0 HA ARG A 25 2.699 5.289 4.527 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.544 4.745 3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.266 3.190 2.884 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.632 3.018 5.474 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.444 4.303 5.568 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.390 2.144 3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.088 1.564 5.377 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.725 4.000 5.265 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.689 0.463 5.239 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.361 0.330 5.791 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.870 3.814 5.974 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.589 2.217 6.205 1.00 0.00 H new ATOM 361 N LYS A 26 3.319 2.270 3.726 1.00 0.00 N ATOM 362 CA LYS A 26 4.241 1.145 3.875 1.00 0.00 C ATOM 363 C LYS A 26 3.692 -0.095 3.174 1.00 0.00 C ATOM 364 O LYS A 26 2.558 -0.504 3.424 1.00 0.00 O ATOM 365 CB LYS A 26 4.452 0.830 5.354 1.00 0.00 C ATOM 366 CG LYS A 26 5.850 0.328 5.683 1.00 0.00 C ATOM 367 CD LYS A 26 5.813 -1.032 6.366 1.00 0.00 C ATOM 368 CE LYS A 26 6.271 -0.946 7.813 1.00 0.00 C ATOM 369 NZ LYS A 26 5.870 -2.149 8.595 1.00 0.00 N ATOM 0 H LYS A 26 2.353 1.995 3.546 1.00 0.00 H new ATOM 0 HA LYS A 26 5.192 1.423 3.420 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.252 1.728 5.939 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.725 0.079 5.663 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.437 0.260 4.767 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.352 1.047 6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.799 -1.431 6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.451 -1.730 5.823 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.355 -0.837 7.845 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.847 -0.055 8.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.201 -2.051 9.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.834 -2.239 8.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.295 -2.997 8.169 1.00 0.00 H new ATOM 383 N MET A 27 4.492 -0.690 2.292 1.00 0.00 N ATOM 384 CA MET A 27 4.064 -1.879 1.560 1.00 0.00 C ATOM 385 C MET A 27 4.738 -3.133 2.116 1.00 0.00 C ATOM 386 O MET A 27 5.777 -3.048 2.772 1.00 0.00 O ATOM 387 CB MET A 27 4.395 -1.729 0.074 1.00 0.00 C ATOM 388 CG MET A 27 3.888 -2.873 -0.788 1.00 0.00 C ATOM 389 SD MET A 27 5.147 -4.127 -1.089 1.00 0.00 S ATOM 390 CE MET A 27 5.422 -3.911 -2.846 1.00 0.00 C ATOM 0 H MET A 27 5.434 -0.371 2.068 1.00 0.00 H new ATOM 0 HA MET A 27 2.986 -1.983 1.681 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.968 -0.795 -0.291 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.476 -1.651 -0.041 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.029 -3.336 -0.302 1.00 0.00 H new ATOM 0 HG3 MET A 27 3.540 -2.477 -1.742 1.00 0.00 H new ATOM 0 HE1 MET A 27 5.091 -4.803 -3.378 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.858 -3.048 -3.199 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.484 -3.751 -3.031 1.00 0.00 H new ATOM 400 N TRP A 28 4.147 -4.296 1.851 1.00 0.00 N ATOM 401 CA TRP A 28 4.703 -5.559 2.328 1.00 0.00 C ATOM 402 C TRP A 28 4.805 -6.582 1.198 1.00 0.00 C ATOM 403 O TRP A 28 3.946 -6.641 0.320 1.00 0.00 O ATOM 404 CB TRP A 28 3.848 -6.117 3.466 1.00 0.00 C ATOM 405 CG TRP A 28 4.589 -7.073 4.348 1.00 0.00 C ATOM 406 CD1 TRP A 28 5.030 -8.323 4.016 1.00 0.00 C ATOM 407 CD2 TRP A 28 4.975 -6.860 5.711 1.00 0.00 C ATOM 408 NE1 TRP A 28 5.667 -8.898 5.089 1.00 0.00 N ATOM 409 CE2 TRP A 28 5.646 -8.021 6.141 1.00 0.00 C ATOM 410 CE3 TRP A 28 4.820 -5.800 6.608 1.00 0.00 C ATOM 411 CZ2 TRP A 28 6.160 -8.149 7.429 1.00 0.00 C ATOM 412 CZ3 TRP A 28 5.329 -5.929 7.886 1.00 0.00 C ATOM 413 CH2 TRP A 28 5.993 -7.095 8.286 1.00 0.00 C ATOM 0 H TRP A 28 3.287 -4.390 1.311 1.00 0.00 H new ATOM 0 HA TRP A 28 5.709 -5.364 2.699 1.00 0.00 H new ATOM 0 HB2 TRP A 28 3.475 -5.290 4.070 1.00 0.00 H new ATOM 0 HB3 TRP A 28 2.978 -6.621 3.045 1.00 0.00 H new ATOM 0 HD1 TRP A 28 4.897 -8.790 3.052 1.00 0.00 H new ATOM 0 HE1 TRP A 28 6.087 -9.827 5.100 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.311 -4.896 6.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 6.672 -9.048 7.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 5.213 -5.117 8.588 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.381 -7.164 9.291 1.00 0.00 H new ATOM 424 N CYS A 29 5.865 -7.384 1.234 1.00 0.00 N ATOM 425 CA CYS A 29 6.103 -8.412 0.222 1.00 0.00 C ATOM 426 C CYS A 29 6.270 -7.811 -1.169 1.00 0.00 C ATOM 427 O CYS A 29 5.473 -6.977 -1.600 1.00 0.00 O ATOM 428 CB CYS A 29 4.991 -9.448 0.217 1.00 0.00 C ATOM 429 SG CYS A 29 5.580 -11.153 0.491 1.00 0.00 S ATOM 0 H CYS A 29 6.580 -7.342 1.960 1.00 0.00 H new ATOM 0 HA CYS A 29 7.037 -8.907 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.266 -9.194 0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.468 -9.402 -0.738 1.00 0.00 H new ATOM 434 N ASP A 30 7.316 -8.246 -1.867 1.00 0.00 N ATOM 435 CA ASP A 30 7.602 -7.763 -3.213 1.00 0.00 C ATOM 436 C ASP A 30 8.840 -8.453 -3.784 1.00 0.00 C ATOM 437 O ASP A 30 9.432 -9.320 -3.140 1.00 0.00 O ATOM 438 CB ASP A 30 7.808 -6.247 -3.202 1.00 0.00 C ATOM 439 CG ASP A 30 7.297 -5.583 -4.466 1.00 0.00 C ATOM 440 OD1 ASP A 30 6.279 -6.055 -5.015 1.00 0.00 O ATOM 441 OD2 ASP A 30 7.914 -4.590 -4.906 1.00 0.00 O ATOM 0 H ASP A 30 7.982 -8.936 -1.519 1.00 0.00 H new ATOM 0 HA ASP A 30 6.748 -8.000 -3.848 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.297 -5.820 -2.339 1.00 0.00 H new ATOM 0 HB3 ASP A 30 8.869 -6.028 -3.084 1.00 0.00 H new ATOM 446 N ALA A 31 9.227 -8.063 -4.995 1.00 0.00 N ATOM 447 CA ALA A 31 10.393 -8.642 -5.653 1.00 0.00 C ATOM 448 C ALA A 31 10.186 -10.127 -5.942 1.00 0.00 C ATOM 449 O ALA A 31 9.848 -10.508 -7.063 1.00 0.00 O ATOM 450 CB ALA A 31 11.639 -8.435 -4.803 1.00 0.00 C ATOM 0 H ALA A 31 8.749 -7.347 -5.541 1.00 0.00 H new ATOM 0 HA ALA A 31 10.528 -8.131 -6.606 1.00 0.00 H new ATOM 0 HB1 ALA A 31 12.500 -8.873 -5.308 1.00 0.00 H new ATOM 0 HB2 ALA A 31 11.807 -7.368 -4.658 1.00 0.00 H new ATOM 0 HB3 ALA A 31 11.503 -8.916 -3.834 1.00 0.00 H new ATOM 456 N PHE A 32 10.391 -10.962 -4.927 1.00 0.00 N ATOM 457 CA PHE A 32 10.228 -12.405 -5.078 1.00 0.00 C ATOM 458 C PHE A 32 9.167 -12.940 -4.119 1.00 0.00 C ATOM 459 O PHE A 32 9.436 -13.833 -3.314 1.00 0.00 O ATOM 460 CB PHE A 32 11.559 -13.126 -4.836 1.00 0.00 C ATOM 461 CG PHE A 32 12.762 -12.347 -5.285 1.00 0.00 C ATOM 462 CD1 PHE A 32 13.223 -12.446 -6.586 1.00 0.00 C ATOM 463 CD2 PHE A 32 13.430 -11.514 -4.401 1.00 0.00 C ATOM 464 CE1 PHE A 32 14.330 -11.731 -7.001 1.00 0.00 C ATOM 465 CE2 PHE A 32 14.538 -10.796 -4.809 1.00 0.00 C ATOM 466 CZ PHE A 32 14.989 -10.904 -6.110 1.00 0.00 C ATOM 0 H PHE A 32 10.670 -10.665 -3.992 1.00 0.00 H new ATOM 0 HA PHE A 32 9.901 -12.598 -6.100 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.655 -13.344 -3.772 1.00 0.00 H new ATOM 0 HB3 PHE A 32 11.543 -14.083 -5.357 1.00 0.00 H new ATOM 0 HD1 PHE A 32 12.711 -13.090 -7.286 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.081 -11.425 -3.383 1.00 0.00 H new ATOM 0 HE1 PHE A 32 14.680 -11.818 -8.019 1.00 0.00 H new ATOM 0 HE2 PHE A 32 15.051 -10.151 -4.111 1.00 0.00 H new ATOM 0 HZ PHE A 32 15.855 -10.344 -6.431 1.00 0.00 H new ATOM 476 N CYS A 33 7.962 -12.389 -4.208 1.00 0.00 N ATOM 477 CA CYS A 33 6.864 -12.814 -3.348 1.00 0.00 C ATOM 478 C CYS A 33 5.636 -13.183 -4.175 1.00 0.00 C ATOM 479 O CYS A 33 4.731 -12.367 -4.358 1.00 0.00 O ATOM 480 CB CYS A 33 6.512 -11.705 -2.350 1.00 0.00 C ATOM 481 SG CYS A 33 5.126 -12.115 -1.239 1.00 0.00 S ATOM 0 H CYS A 33 7.721 -11.648 -4.866 1.00 0.00 H new ATOM 0 HA CYS A 33 7.186 -13.698 -2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.392 -11.481 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.265 -10.799 -2.903 1.00 0.00 H new ATOM 486 N SER A 34 5.608 -14.418 -4.673 1.00 0.00 N ATOM 487 CA SER A 34 4.486 -14.897 -5.480 1.00 0.00 C ATOM 488 C SER A 34 3.158 -14.582 -4.798 1.00 0.00 C ATOM 489 O SER A 34 2.208 -14.137 -5.439 1.00 0.00 O ATOM 490 CB SER A 34 4.607 -16.402 -5.720 1.00 0.00 C ATOM 491 OG SER A 34 4.758 -17.104 -4.499 1.00 0.00 O ATOM 0 H SER A 34 6.349 -15.105 -4.532 1.00 0.00 H new ATOM 0 HA SER A 34 4.514 -14.383 -6.441 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.721 -16.762 -6.243 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.462 -16.603 -6.366 1.00 0.00 H new ATOM 0 HG SER A 34 4.831 -18.064 -4.681 1.00 0.00 H new ATOM 497 N SER A 35 3.109 -14.807 -3.490 1.00 0.00 N ATOM 498 CA SER A 35 1.909 -14.537 -2.711 1.00 0.00 C ATOM 499 C SER A 35 1.979 -13.129 -2.117 1.00 0.00 C ATOM 500 O SER A 35 2.623 -12.252 -2.690 1.00 0.00 O ATOM 501 CB SER A 35 1.752 -15.584 -1.603 1.00 0.00 C ATOM 502 OG SER A 35 0.389 -15.925 -1.411 1.00 0.00 O ATOM 0 H SER A 35 3.889 -15.177 -2.947 1.00 0.00 H new ATOM 0 HA SER A 35 1.039 -14.596 -3.364 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.321 -16.478 -1.860 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.168 -15.198 -0.672 1.00 0.00 H new ATOM 0 HG SER A 35 0.317 -16.596 -0.700 1.00 0.00 H new ATOM 508 N ARG A 36 1.334 -12.925 -0.964 1.00 0.00 N ATOM 509 CA ARG A 36 1.334 -11.636 -0.281 1.00 0.00 C ATOM 510 C ARG A 36 1.492 -10.468 -1.273 1.00 0.00 C ATOM 511 O ARG A 36 0.908 -10.505 -2.356 1.00 0.00 O ATOM 512 CB ARG A 36 2.437 -11.655 0.773 1.00 0.00 C ATOM 513 CG ARG A 36 1.916 -11.740 2.199 1.00 0.00 C ATOM 514 CD ARG A 36 2.780 -12.655 3.055 1.00 0.00 C ATOM 515 NE ARG A 36 3.016 -13.947 2.413 1.00 0.00 N ATOM 516 CZ ARG A 36 2.124 -14.936 2.386 1.00 0.00 C ATOM 517 NH1 ARG A 36 0.938 -14.786 2.964 1.00 0.00 N ATOM 518 NH2 ARG A 36 2.418 -16.078 1.779 1.00 0.00 N ATOM 0 H ARG A 36 0.800 -13.649 -0.483 1.00 0.00 H new ATOM 0 HA ARG A 36 0.374 -11.476 0.209 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.094 -12.504 0.584 1.00 0.00 H new ATOM 0 HB3 ARG A 36 3.042 -10.754 0.669 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.893 -10.743 2.639 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.890 -12.109 2.191 1.00 0.00 H new ATOM 0 HD2 ARG A 36 3.735 -12.169 3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.296 -12.813 4.019 1.00 0.00 H new ATOM 0 HE ARG A 36 3.917 -14.100 1.959 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.706 -13.910 3.432 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.259 -15.547 2.940 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.327 -16.199 1.333 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.735 -16.835 1.758 1.00 0.00 H new ATOM 532 N GLY A 37 2.273 -9.439 -0.925 1.00 0.00 N ATOM 533 CA GLY A 37 2.450 -8.321 -1.834 1.00 0.00 C ATOM 534 C GLY A 37 1.169 -7.535 -2.073 1.00 0.00 C ATOM 535 O GLY A 37 1.128 -6.665 -2.943 1.00 0.00 O ATOM 0 H GLY A 37 2.777 -9.364 -0.042 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.210 -7.651 -1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.824 -8.692 -2.788 1.00 0.00 H new ATOM 539 N LYS A 38 0.123 -7.831 -1.302 1.00 0.00 N ATOM 540 CA LYS A 38 -1.153 -7.130 -1.447 1.00 0.00 C ATOM 541 C LYS A 38 -1.302 -6.041 -0.388 1.00 0.00 C ATOM 542 O LYS A 38 -2.290 -5.307 -0.376 1.00 0.00 O ATOM 543 CB LYS A 38 -2.342 -8.107 -1.386 1.00 0.00 C ATOM 544 CG LYS A 38 -1.963 -9.576 -1.249 1.00 0.00 C ATOM 545 CD LYS A 38 -1.964 -10.020 0.205 1.00 0.00 C ATOM 546 CE LYS A 38 -2.696 -11.342 0.385 1.00 0.00 C ATOM 547 NZ LYS A 38 -1.755 -12.491 0.486 1.00 0.00 N ATOM 0 H LYS A 38 0.133 -8.547 -0.575 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.156 -6.658 -2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.976 -7.831 -0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.940 -7.984 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.663 -10.188 -1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.975 -9.739 -1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.937 -10.121 0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.437 -9.254 0.820 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.311 -11.297 1.284 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.372 -11.500 -0.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.295 -13.374 0.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.174 -12.541 -0.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.138 -12.363 1.313 1.00 0.00 H new ATOM 627 N GLY A 43 0.003 6.847 2.521 1.00 0.00 N ATOM 628 CA GLY A 43 -0.369 7.713 3.621 1.00 0.00 C ATOM 629 C GLY A 43 0.503 8.953 3.668 1.00 0.00 C ATOM 630 O GLY A 43 0.701 9.545 4.729 1.00 0.00 O ATOM 0 HA2 GLY A 43 -1.414 8.005 3.519 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.281 7.168 4.561 1.00 0.00 H new ATOM 634 N CYS A 44 1.026 9.340 2.504 1.00 0.00 N ATOM 635 CA CYS A 44 1.887 10.515 2.388 1.00 0.00 C ATOM 636 C CYS A 44 3.198 10.329 3.142 1.00 0.00 C ATOM 637 O CYS A 44 3.225 9.767 4.236 1.00 0.00 O ATOM 638 CB CYS A 44 1.164 11.762 2.906 1.00 0.00 C ATOM 639 SG CYS A 44 -0.338 12.208 1.977 1.00 0.00 S ATOM 0 H CYS A 44 0.866 8.852 1.623 1.00 0.00 H new ATOM 0 HA CYS A 44 2.120 10.645 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.896 11.603 3.950 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.855 12.604 2.879 1.00 0.00 H new ATOM 0 HG CYS A 44 -0.871 13.273 2.499 1.00 0.00 H new ATOM 644 N ALA A 45 4.286 10.815 2.544 1.00 0.00 N ATOM 645 CA ALA A 45 5.610 10.715 3.148 1.00 0.00 C ATOM 646 C ALA A 45 6.189 12.097 3.442 1.00 0.00 C ATOM 647 O ALA A 45 6.106 12.587 4.569 1.00 0.00 O ATOM 648 CB ALA A 45 6.547 9.925 2.241 1.00 0.00 C ATOM 0 H ALA A 45 4.273 11.283 1.638 1.00 0.00 H new ATOM 0 HA ALA A 45 5.510 10.186 4.096 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.531 9.858 2.704 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.148 8.922 2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.632 10.429 1.278 1.00 0.00 H new ATOM 654 N ALA A 46 6.777 12.722 2.422 1.00 0.00 N ATOM 655 CA ALA A 46 7.374 14.047 2.568 1.00 0.00 C ATOM 656 C ALA A 46 8.199 14.411 1.341 1.00 0.00 C ATOM 657 O ALA A 46 8.196 15.558 0.895 1.00 0.00 O ATOM 658 CB ALA A 46 8.242 14.111 3.818 1.00 0.00 C ATOM 0 H ALA A 46 6.852 12.330 1.484 1.00 0.00 H new ATOM 0 HA ALA A 46 6.563 14.769 2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 46 8.677 15.106 3.908 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.631 13.901 4.696 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.039 13.371 3.745 1.00 0.00 H new ATOM 664 N THR A 47 8.915 13.428 0.806 1.00 0.00 N ATOM 665 CA THR A 47 9.757 13.653 -0.365 1.00 0.00 C ATOM 666 C THR A 47 10.145 12.337 -1.057 1.00 0.00 C ATOM 667 O THR A 47 10.729 12.354 -2.140 1.00 0.00 O ATOM 668 CB THR A 47 11.005 14.439 0.051 1.00 0.00 C ATOM 669 OG1 THR A 47 10.715 15.824 0.130 1.00 0.00 O ATOM 670 CG2 THR A 47 12.184 14.277 -0.889 1.00 0.00 C ATOM 0 H THR A 47 8.930 12.472 1.162 1.00 0.00 H new ATOM 0 HA THR A 47 9.186 14.232 -1.091 1.00 0.00 H new ATOM 0 HB THR A 47 11.285 14.025 1.019 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.744 15.955 0.140 1.00 0.00 H new ATOM 0 HG21 THR A 47 13.025 14.865 -0.522 1.00 0.00 H new ATOM 0 HG22 THR A 47 12.470 13.226 -0.937 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.906 14.623 -1.885 1.00 0.00 H new ATOM 678 N CYS A 48 9.820 11.203 -0.439 1.00 0.00 N ATOM 679 CA CYS A 48 10.141 9.898 -1.015 1.00 0.00 C ATOM 680 C CYS A 48 11.652 9.692 -1.111 1.00 0.00 C ATOM 681 O CYS A 48 12.185 9.467 -2.198 1.00 0.00 O ATOM 682 CB CYS A 48 9.509 9.751 -2.405 1.00 0.00 C ATOM 683 SG CYS A 48 7.965 10.693 -2.643 1.00 0.00 S ATOM 0 H CYS A 48 9.336 11.161 0.458 1.00 0.00 H new ATOM 0 HA CYS A 48 9.730 9.136 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.233 10.071 -3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.307 8.696 -2.588 1.00 0.00 H new ATOM 688 N PRO A 49 12.366 9.744 0.029 1.00 0.00 N ATOM 689 CA PRO A 49 13.812 9.539 0.064 1.00 0.00 C ATOM 690 C PRO A 49 14.167 8.056 0.020 1.00 0.00 C ATOM 691 O PRO A 49 15.341 7.685 0.008 1.00 0.00 O ATOM 692 CB PRO A 49 14.238 10.153 1.409 1.00 0.00 C ATOM 693 CG PRO A 49 12.985 10.668 2.052 1.00 0.00 C ATOM 694 CD PRO A 49 11.837 9.980 1.373 1.00 0.00 C ATOM 0 HA PRO A 49 14.313 9.990 -0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 49 14.721 9.408 2.041 1.00 0.00 H new ATOM 0 HB3 PRO A 49 14.957 10.958 1.259 1.00 0.00 H new ATOM 0 HG2 PRO A 49 12.984 10.458 3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 49 12.909 11.750 1.940 1.00 0.00 H new ATOM 0 HD2 PRO A 49 11.567 9.050 1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.943 10.603 1.355 1.00 0.00 H new ATOM 702 N SER A 50 13.135 7.215 0.001 1.00 0.00 N ATOM 703 CA SER A 50 13.307 5.769 -0.038 1.00 0.00 C ATOM 704 C SER A 50 14.200 5.341 -1.200 1.00 0.00 C ATOM 705 O SER A 50 14.168 5.938 -2.275 1.00 0.00 O ATOM 706 CB SER A 50 11.939 5.096 -0.154 1.00 0.00 C ATOM 707 OG SER A 50 12.057 3.685 -0.126 1.00 0.00 O ATOM 0 H SER A 50 12.161 7.518 0.012 1.00 0.00 H new ATOM 0 HA SER A 50 13.795 5.459 0.886 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.298 5.426 0.664 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.457 5.405 -1.081 1.00 0.00 H new ATOM 0 HG SER A 50 11.167 3.281 -0.200 1.00 0.00 H new ATOM 713 N LYS A 51 14.994 4.298 -0.972 1.00 0.00 N ATOM 714 CA LYS A 51 15.897 3.779 -1.995 1.00 0.00 C ATOM 715 C LYS A 51 16.686 2.585 -1.465 1.00 0.00 C ATOM 716 O LYS A 51 17.871 2.699 -1.152 1.00 0.00 O ATOM 717 CB LYS A 51 16.857 4.873 -2.469 1.00 0.00 C ATOM 718 CG LYS A 51 17.492 5.662 -1.336 1.00 0.00 C ATOM 719 CD LYS A 51 18.429 6.737 -1.865 1.00 0.00 C ATOM 720 CE LYS A 51 18.318 8.021 -1.058 1.00 0.00 C ATOM 721 NZ LYS A 51 19.048 9.147 -1.703 1.00 0.00 N ATOM 0 H LYS A 51 15.030 3.795 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 51 15.295 3.449 -2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 51 17.645 4.418 -3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 51 16.317 5.560 -3.121 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.712 6.123 -0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 51 18.044 4.985 -0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 51 19.456 6.374 -1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 51 18.196 6.942 -2.910 1.00 0.00 H new ATOM 0 HE2 LYS A 51 17.267 8.288 -0.943 1.00 0.00 H new ATOM 0 HE3 LYS A 51 18.716 7.856 -0.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 18.948 10.004 -1.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 20.055 8.903 -1.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 18.651 9.322 -2.648 1.00 0.00 H new ATOM 735 N LYS A 52 16.017 1.440 -1.364 1.00 0.00 N ATOM 736 CA LYS A 52 16.651 0.222 -0.869 1.00 0.00 C ATOM 737 C LYS A 52 16.008 -1.016 -1.490 1.00 0.00 C ATOM 738 O LYS A 52 14.904 -0.946 -2.030 1.00 0.00 O ATOM 739 CB LYS A 52 16.552 0.150 0.659 1.00 0.00 C ATOM 740 CG LYS A 52 15.248 0.701 1.216 1.00 0.00 C ATOM 741 CD LYS A 52 15.339 0.940 2.715 1.00 0.00 C ATOM 742 CE LYS A 52 14.687 2.255 3.110 1.00 0.00 C ATOM 743 NZ LYS A 52 13.205 2.138 3.195 1.00 0.00 N ATOM 0 H LYS A 52 15.035 1.330 -1.619 1.00 0.00 H new ATOM 0 HA LYS A 52 17.702 0.249 -1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 52 16.660 -0.888 0.972 1.00 0.00 H new ATOM 0 HB3 LYS A 52 17.385 0.703 1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 52 15.002 1.636 0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.438 0.003 1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.856 0.119 3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 52 16.385 0.945 3.021 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.081 2.580 4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 52 14.949 3.023 2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.799 3.056 3.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.826 1.852 2.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.953 1.424 3.908 1.00 0.00 H new ATOM 757 N PRO A 53 16.691 -2.173 -1.421 1.00 0.00 N ATOM 758 CA PRO A 53 16.180 -3.430 -1.977 1.00 0.00 C ATOM 759 C PRO A 53 14.759 -3.732 -1.512 1.00 0.00 C ATOM 760 O PRO A 53 13.807 -3.621 -2.285 1.00 0.00 O ATOM 761 CB PRO A 53 17.158 -4.494 -1.451 1.00 0.00 C ATOM 762 CG PRO A 53 17.986 -3.805 -0.415 1.00 0.00 C ATOM 763 CD PRO A 53 18.007 -2.355 -0.798 1.00 0.00 C ATOM 0 HA PRO A 53 16.124 -3.395 -3.065 1.00 0.00 H new ATOM 0 HB2 PRO A 53 16.622 -5.341 -1.024 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.782 -4.884 -2.255 1.00 0.00 H new ATOM 0 HG2 PRO A 53 17.559 -3.940 0.579 1.00 0.00 H new ATOM 0 HG3 PRO A 53 18.995 -4.215 -0.386 1.00 0.00 H new ATOM 0 HD2 PRO A 53 18.139 -1.708 0.069 1.00 0.00 H new ATOM 0 HD3 PRO A 53 18.818 -2.130 -1.490 1.00 0.00 H new ATOM 771 N TYR A 54 14.620 -4.112 -0.246 1.00 0.00 N ATOM 772 CA TYR A 54 13.301 -4.429 0.321 1.00 0.00 C ATOM 773 C TYR A 54 12.332 -3.264 0.134 1.00 0.00 C ATOM 774 O TYR A 54 11.118 -3.459 0.063 1.00 0.00 O ATOM 775 CB TYR A 54 13.433 -4.772 1.808 1.00 0.00 C ATOM 776 CG TYR A 54 14.866 -4.784 2.257 1.00 0.00 C ATOM 777 CD1 TYR A 54 15.641 -5.922 2.113 1.00 0.00 C ATOM 778 CD2 TYR A 54 15.460 -3.641 2.765 1.00 0.00 C ATOM 779 CE1 TYR A 54 16.969 -5.927 2.474 1.00 0.00 C ATOM 780 CE2 TYR A 54 16.788 -3.630 3.123 1.00 0.00 C ATOM 781 CZ TYR A 54 17.543 -4.777 2.978 1.00 0.00 C ATOM 782 OH TYR A 54 18.872 -4.773 3.335 1.00 0.00 O ATOM 0 H TYR A 54 15.396 -4.210 0.409 1.00 0.00 H new ATOM 0 HA TYR A 54 12.902 -5.294 -0.209 1.00 0.00 H new ATOM 0 HB2 TYR A 54 12.874 -4.046 2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 54 12.986 -5.748 1.996 1.00 0.00 H new ATOM 0 HD1 TYR A 54 15.196 -6.820 1.711 1.00 0.00 H new ATOM 0 HD2 TYR A 54 14.871 -2.743 2.882 1.00 0.00 H new ATOM 0 HE1 TYR A 54 17.559 -6.825 2.364 1.00 0.00 H new ATOM 0 HE2 TYR A 54 17.238 -2.730 3.515 1.00 0.00 H new ATOM 0 HH TYR A 54 19.118 -3.886 3.670 1.00 0.00 H new ATOM 838 N THR A 58 7.458 3.782 -1.022 1.00 0.00 N ATOM 839 CA THR A 58 7.695 4.466 -2.287 1.00 0.00 C ATOM 840 C THR A 58 7.039 5.852 -2.281 1.00 0.00 C ATOM 841 O THR A 58 7.597 6.795 -1.720 1.00 0.00 O ATOM 842 CB THR A 58 7.192 3.612 -3.462 1.00 0.00 C ATOM 843 OG1 THR A 58 6.920 4.418 -4.595 1.00 0.00 O ATOM 844 CG2 THR A 58 5.937 2.823 -3.147 1.00 0.00 C ATOM 0 HA THR A 58 8.768 4.608 -2.413 1.00 0.00 H new ATOM 0 HB THR A 58 8.000 2.908 -3.663 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.603 3.853 -5.330 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.641 2.245 -4.022 1.00 0.00 H new ATOM 0 HG22 THR A 58 6.132 2.147 -2.314 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.134 3.509 -2.877 1.00 0.00 H new ATOM 852 N CYS A 59 5.860 5.977 -2.896 1.00 0.00 N ATOM 853 CA CYS A 59 5.145 7.252 -2.946 1.00 0.00 C ATOM 854 C CYS A 59 4.003 7.189 -3.955 1.00 0.00 C ATOM 855 O CYS A 59 3.866 6.212 -4.691 1.00 0.00 O ATOM 856 CB CYS A 59 6.097 8.397 -3.305 1.00 0.00 C ATOM 857 SG CYS A 59 6.527 9.471 -1.896 1.00 0.00 S ATOM 0 H CYS A 59 5.381 5.209 -3.366 1.00 0.00 H new ATOM 0 HA CYS A 59 4.730 7.442 -1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.013 7.978 -3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 59 5.640 9.005 -4.086 1.00 0.00 H new ATOM 862 N CYS A 60 3.180 8.235 -3.980 1.00 0.00 N ATOM 863 CA CYS A 60 2.046 8.288 -4.895 1.00 0.00 C ATOM 864 C CYS A 60 2.087 9.556 -5.751 1.00 0.00 C ATOM 865 O CYS A 60 2.618 9.543 -6.861 1.00 0.00 O ATOM 866 CB CYS A 60 0.731 8.195 -4.112 1.00 0.00 C ATOM 867 SG CYS A 60 -0.711 7.785 -5.145 1.00 0.00 S ATOM 0 H CYS A 60 3.278 9.053 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 60 2.108 7.435 -5.570 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.835 7.439 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.549 9.146 -3.611 1.00 0.00 H new ATOM 872 N SER A 61 1.530 10.651 -5.236 1.00 0.00 N ATOM 873 CA SER A 61 1.519 11.917 -5.963 1.00 0.00 C ATOM 874 C SER A 61 0.923 11.747 -7.363 1.00 0.00 C ATOM 875 O SER A 61 0.181 10.799 -7.617 1.00 0.00 O ATOM 876 CB SER A 61 2.940 12.478 -6.056 1.00 0.00 C ATOM 877 OG SER A 61 3.668 11.852 -7.099 1.00 0.00 O ATOM 0 H SER A 61 1.082 10.686 -4.320 1.00 0.00 H new ATOM 0 HA SER A 61 0.891 12.620 -5.415 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.899 13.553 -6.231 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.456 12.329 -5.108 1.00 0.00 H new ATOM 0 HG SER A 61 3.702 10.886 -6.940 1.00 0.00 H new ATOM 883 N THR A 62 1.256 12.674 -8.263 1.00 0.00 N ATOM 884 CA THR A 62 0.763 12.644 -9.642 1.00 0.00 C ATOM 885 C THR A 62 -0.747 12.386 -9.695 1.00 0.00 C ATOM 886 O THR A 62 -1.540 13.327 -9.671 1.00 0.00 O ATOM 887 CB THR A 62 1.532 11.606 -10.484 1.00 0.00 C ATOM 888 OG1 THR A 62 0.707 11.066 -11.502 1.00 0.00 O ATOM 889 CG2 THR A 62 2.086 10.445 -9.683 1.00 0.00 C ATOM 0 H THR A 62 1.871 13.462 -8.059 1.00 0.00 H new ATOM 0 HA THR A 62 0.943 13.628 -10.075 1.00 0.00 H new ATOM 0 HB THR A 62 2.371 12.162 -10.902 1.00 0.00 H new ATOM 0 HG1 THR A 62 0.566 10.110 -11.336 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.612 9.761 -10.349 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.777 10.820 -8.929 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.267 9.917 -9.194 1.00 0.00 H new ATOM 897 N ASP A 63 -1.142 11.117 -9.772 1.00 0.00 N ATOM 898 CA ASP A 63 -2.556 10.763 -9.832 1.00 0.00 C ATOM 899 C ASP A 63 -2.912 9.742 -8.758 1.00 0.00 C ATOM 900 O ASP A 63 -2.061 9.337 -7.966 1.00 0.00 O ATOM 901 CB ASP A 63 -2.903 10.209 -11.216 1.00 0.00 C ATOM 902 CG ASP A 63 -2.111 8.963 -11.556 1.00 0.00 C ATOM 903 OD1 ASP A 63 -0.932 9.097 -11.948 1.00 0.00 O ATOM 904 OD2 ASP A 63 -2.667 7.851 -11.430 1.00 0.00 O ATOM 0 H ASP A 63 -0.505 10.321 -9.794 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.138 11.666 -9.651 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.968 9.981 -11.256 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.712 10.974 -11.969 1.00 0.00 H new ATOM 909 N LYS A 64 -4.176 9.328 -8.739 1.00 0.00 N ATOM 910 CA LYS A 64 -4.648 8.354 -7.762 1.00 0.00 C ATOM 911 C LYS A 64 -4.029 6.983 -8.019 1.00 0.00 C ATOM 912 O LYS A 64 -4.695 6.066 -8.498 1.00 0.00 O ATOM 913 CB LYS A 64 -6.174 8.259 -7.804 1.00 0.00 C ATOM 914 CG LYS A 64 -6.722 7.836 -9.157 1.00 0.00 C ATOM 915 CD LYS A 64 -8.172 8.258 -9.328 1.00 0.00 C ATOM 916 CE LYS A 64 -8.298 9.763 -9.500 1.00 0.00 C ATOM 917 NZ LYS A 64 -8.366 10.154 -10.935 1.00 0.00 N ATOM 0 H LYS A 64 -4.891 9.653 -9.390 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.341 8.689 -6.771 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.506 7.547 -7.049 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.597 9.227 -7.537 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -6.118 8.277 -9.949 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.642 6.754 -9.261 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -8.599 7.755 -10.196 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -8.749 7.940 -8.460 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -9.193 10.114 -8.985 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -7.446 10.255 -9.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -8.451 11.188 -11.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.501 9.842 -11.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -9.193 9.706 -11.378 1.00 0.00 H new ATOM 931 N CYS A 65 -2.748 6.853 -7.693 1.00 0.00 N ATOM 932 CA CYS A 65 -2.029 5.596 -7.885 1.00 0.00 C ATOM 933 C CYS A 65 -2.708 4.453 -7.144 1.00 0.00 C ATOM 934 O CYS A 65 -2.632 3.299 -7.565 1.00 0.00 O ATOM 935 CB CYS A 65 -0.591 5.730 -7.384 1.00 0.00 C ATOM 936 SG CYS A 65 -0.437 5.819 -5.568 1.00 0.00 S ATOM 0 H CYS A 65 -2.184 7.603 -7.294 1.00 0.00 H new ATOM 0 HA CYS A 65 -2.032 5.374 -8.952 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -0.012 4.880 -7.745 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -0.148 6.626 -7.819 1.00 0.00 H new ATOM 941 N ASN A 66 -3.343 4.789 -6.025 1.00 0.00 N ATOM 942 CA ASN A 66 -4.022 3.812 -5.178 1.00 0.00 C ATOM 943 C ASN A 66 -4.586 2.636 -5.978 1.00 0.00 C ATOM 944 O ASN A 66 -5.710 2.696 -6.477 1.00 0.00 O ATOM 945 CB ASN A 66 -5.145 4.491 -4.397 1.00 0.00 C ATOM 946 CG ASN A 66 -4.710 4.931 -3.014 1.00 0.00 C ATOM 947 OD1 ASN A 66 -5.322 4.563 -2.014 1.00 0.00 O ATOM 948 ND2 ASN A 66 -3.645 5.722 -2.955 1.00 0.00 N ATOM 0 H ASN A 66 -3.402 5.747 -5.679 1.00 0.00 H new ATOM 0 HA ASN A 66 -3.278 3.410 -4.490 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -5.498 5.358 -4.956 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -5.987 3.805 -4.308 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -3.303 6.050 -2.052 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -3.169 6.001 -3.813 1.00 0.00 H new ATOM 955 N PRO A 67 -3.806 1.547 -6.108 1.00 0.00 N ATOM 956 CA PRO A 67 -4.218 0.358 -6.843 1.00 0.00 C ATOM 957 C PRO A 67 -4.936 -0.657 -5.959 1.00 0.00 C ATOM 958 O PRO A 67 -5.260 -0.376 -4.805 1.00 0.00 O ATOM 959 CB PRO A 67 -2.883 -0.200 -7.319 1.00 0.00 C ATOM 960 CG PRO A 67 -1.922 0.143 -6.227 1.00 0.00 C ATOM 961 CD PRO A 67 -2.450 1.389 -5.550 1.00 0.00 C ATOM 0 HA PRO A 67 -4.929 0.581 -7.639 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -2.937 -1.277 -7.476 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.582 0.246 -8.267 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -1.839 -0.678 -5.514 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -0.925 0.317 -6.631 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -2.475 1.275 -4.466 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -1.826 2.256 -5.765 1.00 0.00 H new ATOM 969 N HIS A 68 -5.176 -1.843 -6.510 1.00 0.00 N ATOM 970 CA HIS A 68 -5.849 -2.911 -5.779 1.00 0.00 C ATOM 971 C HIS A 68 -4.871 -4.044 -5.473 1.00 0.00 C ATOM 972 O HIS A 68 -3.781 -4.099 -6.043 1.00 0.00 O ATOM 973 CB HIS A 68 -7.033 -3.440 -6.592 1.00 0.00 C ATOM 974 CG HIS A 68 -7.964 -2.365 -7.059 1.00 0.00 C ATOM 975 ND1 HIS A 68 -8.203 -2.103 -8.392 1.00 0.00 N ATOM 976 CD2 HIS A 68 -8.718 -1.482 -6.362 1.00 0.00 C ATOM 977 CE1 HIS A 68 -9.064 -1.105 -8.494 1.00 0.00 C ATOM 978 NE2 HIS A 68 -9.392 -0.711 -7.278 1.00 0.00 N ATOM 0 H HIS A 68 -4.913 -2.089 -7.464 1.00 0.00 H new ATOM 0 HA HIS A 68 -6.221 -2.509 -4.837 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.655 -3.984 -7.458 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -7.590 -4.154 -5.985 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.778 -1.399 -5.287 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.436 -0.684 -9.416 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -10.041 0.044 -7.054 1.00 0.00 H new ATOM 987 N PRO A 69 -5.241 -4.968 -4.567 1.00 0.00 N ATOM 988 CA PRO A 69 -4.379 -6.096 -4.198 1.00 0.00 C ATOM 989 C PRO A 69 -3.833 -6.824 -5.424 1.00 0.00 C ATOM 990 O PRO A 69 -4.574 -7.125 -6.360 1.00 0.00 O ATOM 991 CB PRO A 69 -5.312 -7.000 -3.393 1.00 0.00 C ATOM 992 CG PRO A 69 -6.308 -6.065 -2.799 1.00 0.00 C ATOM 993 CD PRO A 69 -6.522 -4.990 -3.832 1.00 0.00 C ATOM 0 HA PRO A 69 -3.495 -5.781 -3.643 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -5.794 -7.742 -4.029 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -4.769 -7.546 -2.621 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.241 -6.580 -2.570 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -5.940 -5.642 -1.864 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -7.359 -5.224 -4.489 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -6.738 -4.026 -3.371 1.00 0.00 H new ATOM 1001 N LYS A 70 -2.530 -7.096 -5.416 1.00 0.00 N ATOM 1002 CA LYS A 70 -1.877 -7.778 -6.531 1.00 0.00 C ATOM 1003 C LYS A 70 -2.672 -9.000 -6.981 1.00 0.00 C ATOM 1004 O LYS A 70 -2.805 -9.257 -8.177 1.00 0.00 O ATOM 1005 CB LYS A 70 -0.463 -8.192 -6.134 1.00 0.00 C ATOM 1006 CG LYS A 70 -0.409 -8.998 -4.847 1.00 0.00 C ATOM 1007 CD LYS A 70 0.124 -10.398 -5.093 1.00 0.00 C ATOM 1008 CE LYS A 70 1.628 -10.378 -5.277 1.00 0.00 C ATOM 1009 NZ LYS A 70 2.131 -11.621 -5.926 1.00 0.00 N ATOM 0 H LYS A 70 -1.904 -6.854 -4.648 1.00 0.00 H new ATOM 0 HA LYS A 70 -1.829 -7.082 -7.368 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.024 -8.780 -6.941 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.151 -7.298 -6.020 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.225 -8.487 -4.122 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.406 -9.058 -4.411 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -0.135 -11.043 -4.254 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -0.349 -10.822 -5.979 1.00 0.00 H new ATOM 0 HE2 LYS A 70 1.907 -9.515 -5.882 1.00 0.00 H new ATOM 0 HE3 LYS A 70 2.110 -10.256 -4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 3.169 -11.649 -5.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 1.733 -12.451 -5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 1.843 -11.632 -6.925 1.00 0.00 H new ATOM 1023 N GLN A 71 -3.195 -9.750 -6.016 1.00 0.00 N ATOM 1024 CA GLN A 71 -3.978 -10.944 -6.314 1.00 0.00 C ATOM 1025 C GLN A 71 -5.268 -10.575 -7.041 1.00 0.00 C ATOM 1026 O GLN A 71 -6.354 -10.617 -6.463 1.00 0.00 O ATOM 1027 CB GLN A 71 -4.299 -11.700 -5.022 1.00 0.00 C ATOM 1028 CG GLN A 71 -3.430 -12.929 -4.804 1.00 0.00 C ATOM 1029 CD GLN A 71 -4.172 -14.050 -4.105 1.00 0.00 C ATOM 1030 OE1 GLN A 71 -4.192 -15.186 -4.578 1.00 0.00 O ATOM 1031 NE2 GLN A 71 -4.788 -13.735 -2.971 1.00 0.00 N ATOM 0 H GLN A 71 -3.091 -9.552 -5.021 1.00 0.00 H new ATOM 0 HA GLN A 71 -3.388 -11.589 -6.965 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -4.177 -11.024 -4.176 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -5.346 -12.004 -5.039 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -3.063 -13.286 -5.767 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -2.557 -12.652 -4.213 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -4.745 -12.780 -2.616 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -5.304 -14.448 -2.456 1.00 0.00 H new ATOM 1301 N CYS B 192 -8.114 -5.808 1.899 1.00 0.00 N ATOM 1302 CA CYS B 192 -9.179 -6.809 1.847 1.00 0.00 C ATOM 1303 C CYS B 192 -10.490 -6.205 1.442 1.00 0.00 C ATOM 1304 O CYS B 192 -10.658 -4.986 1.393 1.00 0.00 O ATOM 1305 CB CYS B 192 -9.372 -7.463 3.236 1.00 0.00 C ATOM 1306 SG CYS B 192 -11.116 -7.780 3.796 1.00 0.00 S ATOM 0 HA CYS B 192 -8.877 -7.550 1.107 1.00 0.00 H new ATOM 0 HB2 CYS B 192 -8.839 -8.414 3.238 1.00 0.00 H new ATOM 0 HB3 CYS B 192 -8.890 -6.826 3.978 1.00 0.00 H new ATOM 1311 N CYS B 193 -11.450 -7.090 1.280 1.00 0.00 N ATOM 1312 CA CYS B 193 -12.809 -6.688 1.025 1.00 0.00 C ATOM 1313 C CYS B 193 -12.895 -5.607 -0.053 1.00 0.00 C ATOM 1314 O CYS B 193 -12.989 -4.417 0.251 1.00 0.00 O ATOM 1315 CB CYS B 193 -13.383 -6.190 2.361 1.00 0.00 C ATOM 1316 SG CYS B 193 -12.131 -5.996 3.710 1.00 0.00 S ATOM 0 H CYS B 193 -11.309 -8.099 1.322 1.00 0.00 H new ATOM 0 HA CYS B 193 -13.385 -7.531 0.642 1.00 0.00 H new ATOM 0 HB2 CYS B 193 -13.873 -5.230 2.196 1.00 0.00 H new ATOM 0 HB3 CYS B 193 -14.152 -6.887 2.694 1.00 0.00 H new ATOM 1321 N PRO B 194 -12.858 -6.014 -1.334 1.00 0.00 N ATOM 1322 CA PRO B 194 -12.926 -5.088 -2.464 1.00 0.00 C ATOM 1323 C PRO B 194 -14.359 -4.703 -2.823 1.00 0.00 C ATOM 1324 O PRO B 194 -14.771 -4.820 -3.978 1.00 0.00 O ATOM 1325 CB PRO B 194 -12.293 -5.896 -3.592 1.00 0.00 C ATOM 1326 CG PRO B 194 -12.660 -7.309 -3.287 1.00 0.00 C ATOM 1327 CD PRO B 194 -12.738 -7.415 -1.783 1.00 0.00 C ATOM 0 HA PRO B 194 -12.430 -4.141 -2.254 1.00 0.00 H new ATOM 0 HB2 PRO B 194 -12.675 -5.587 -4.565 1.00 0.00 H new ATOM 0 HB3 PRO B 194 -11.211 -5.763 -3.618 1.00 0.00 H new ATOM 0 HG2 PRO B 194 -13.614 -7.570 -3.745 1.00 0.00 H new ATOM 0 HG3 PRO B 194 -11.916 -7.998 -3.687 1.00 0.00 H new ATOM 0 HD2 PRO B 194 -13.595 -8.010 -1.468 1.00 0.00 H new ATOM 0 HD3 PRO B 194 -11.850 -7.892 -1.370 1.00 0.00 H new ATOM 1335 N ASP B 195 -15.118 -4.243 -1.832 1.00 0.00 N ATOM 1336 CA ASP B 195 -16.503 -3.844 -2.057 1.00 0.00 C ATOM 1337 C ASP B 195 -17.146 -3.319 -0.777 1.00 0.00 C ATOM 1338 O ASP B 195 -17.396 -4.076 0.161 1.00 0.00 O ATOM 1339 CB ASP B 195 -17.314 -5.024 -2.598 1.00 0.00 C ATOM 1340 CG ASP B 195 -17.226 -6.245 -1.703 1.00 0.00 C ATOM 1341 OD1 ASP B 195 -18.000 -6.320 -0.725 1.00 0.00 O ATOM 1342 OD2 ASP B 195 -16.385 -7.125 -1.980 1.00 0.00 O ATOM 0 H ASP B 195 -14.798 -4.138 -0.869 1.00 0.00 H new ATOM 0 HA ASP B 195 -16.501 -3.039 -2.792 1.00 0.00 H new ATOM 0 HB2 ASP B 195 -18.358 -4.727 -2.701 1.00 0.00 H new ATOM 0 HB3 ASP B 195 -16.956 -5.281 -3.595 1.00 0.00 H new ATOM 1347 N THR B 196 -17.415 -2.017 -0.748 1.00 0.00 N ATOM 1348 CA THR B 196 -18.036 -1.388 0.414 1.00 0.00 C ATOM 1349 C THR B 196 -18.831 -0.147 0.024 1.00 0.00 C ATOM 1350 O THR B 196 -18.828 0.847 0.751 1.00 0.00 O ATOM 1351 CB THR B 196 -16.975 -1.031 1.460 1.00 0.00 C ATOM 1352 OG1 THR B 196 -17.573 -0.813 2.725 1.00 0.00 O ATOM 1353 CG2 THR B 196 -16.174 0.208 1.115 1.00 0.00 C ATOM 0 H THR B 196 -17.213 -1.377 -1.516 1.00 0.00 H new ATOM 0 HA THR B 196 -18.732 -2.107 0.845 1.00 0.00 H new ATOM 0 HB THR B 196 -16.298 -1.885 1.480 1.00 0.00 H new ATOM 0 HG1 THR B 196 -18.282 -0.141 2.640 1.00 0.00 H new ATOM 0 HG21 THR B 196 -15.443 0.399 1.900 1.00 0.00 H new ATOM 0 HG22 THR B 196 -15.657 0.055 0.168 1.00 0.00 H new ATOM 0 HG23 THR B 196 -16.845 1.063 1.028 1.00 0.00 H new ATOM 1361 N PRO B 197 -19.588 -0.202 -1.090 1.00 0.00 N ATOM 1362 CA PRO B 197 -20.442 0.913 -1.491 1.00 0.00 C ATOM 1363 C PRO B 197 -21.643 0.980 -0.552 1.00 0.00 C ATOM 1364 O PRO B 197 -22.626 1.678 -0.800 1.00 0.00 O ATOM 1365 CB PRO B 197 -20.874 0.537 -2.908 1.00 0.00 C ATOM 1366 CG PRO B 197 -20.851 -0.954 -2.918 1.00 0.00 C ATOM 1367 CD PRO B 197 -19.735 -1.363 -1.993 1.00 0.00 C ATOM 0 HA PRO B 197 -19.953 1.886 -1.453 1.00 0.00 H new ATOM 0 HB2 PRO B 197 -21.869 0.921 -3.135 1.00 0.00 H new ATOM 0 HB3 PRO B 197 -20.195 0.950 -3.654 1.00 0.00 H new ATOM 0 HG2 PRO B 197 -21.805 -1.360 -2.581 1.00 0.00 H new ATOM 0 HG3 PRO B 197 -20.681 -1.334 -3.925 1.00 0.00 H new ATOM 0 HD2 PRO B 197 -19.983 -2.270 -1.442 1.00 0.00 H new ATOM 0 HD3 PRO B 197 -18.814 -1.564 -2.540 1.00 0.00 H new ATOM 1375 N TYR B 198 -21.529 0.205 0.527 1.00 0.00 N ATOM 1376 CA TYR B 198 -22.539 0.082 1.551 1.00 0.00 C ATOM 1377 C TYR B 198 -22.495 1.266 2.513 1.00 0.00 C ATOM 1378 O TYR B 198 -21.484 1.405 3.232 1.00 0.00 O ATOM 1379 CB TYR B 198 -22.273 -1.227 2.304 1.00 0.00 C ATOM 1380 CG TYR B 198 -23.456 -1.749 3.096 1.00 0.00 C ATOM 1381 CD1 TYR B 198 -24.566 -0.950 3.350 1.00 0.00 C ATOM 1382 CD2 TYR B 198 -23.457 -3.048 3.591 1.00 0.00 C ATOM 1383 CE1 TYR B 198 -25.642 -1.431 4.072 1.00 0.00 C ATOM 1384 CE2 TYR B 198 -24.530 -3.535 4.314 1.00 0.00 C ATOM 1385 CZ TYR B 198 -25.618 -2.724 4.551 1.00 0.00 C ATOM 1386 OH TYR B 198 -26.687 -3.207 5.271 1.00 0.00 O ATOM 0 H TYR B 198 -20.704 -0.366 0.708 1.00 0.00 H new ATOM 0 HA TYR B 198 -23.530 0.074 1.098 1.00 0.00 H new ATOM 0 HB2 TYR B 198 -21.968 -1.989 1.586 1.00 0.00 H new ATOM 0 HB3 TYR B 198 -21.435 -1.076 2.984 1.00 0.00 H new ATOM 0 HD1 TYR B 198 -24.587 0.063 2.977 1.00 0.00 H new ATOM 0 HD2 TYR B 198 -22.606 -3.687 3.408 1.00 0.00 H new ATOM 0 HE1 TYR B 198 -26.497 -0.798 4.260 1.00 0.00 H new ATOM 0 HE2 TYR B 198 -24.515 -4.547 4.691 1.00 0.00 H new ATOM 0 HH TYR B 198 -26.512 -4.135 5.534 1.00 0.00 H new