USER MOD reduce.3.24.130724 H: found=0, std=0, add=547, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 547 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: 1 68 ASN :FLIP amide:sc= -0.828 F(o=-8.5!,f=-5.5) USER MOD Set 1.2: 1 83 HIS : no HE2:sc= -4.63 K(o=-5.5,f=-9.5!) USER MOD Set 2.1: 1 37 THR OG1 : rot -151:sc= 0.541 USER MOD Set 2.2: 1 40 SER OG : rot -49:sc= 0.415 USER MOD Set 3.1: 1 20 SER OG : rot 145:sc= 0 USER MOD Set 3.2: 1 23 ASN :FLIP amide:sc= -0.161 F(o=-0.88,f=-0.16) USER MOD Single : 1 1 SER N :NH3+ 142:sc= 0.377 (180deg=-0.409) USER MOD Single : 1 1 SER OG : rot 180:sc= 0.193 USER MOD Single : 1 7 ASN : amide:sc= -6.29 K(o=-6.3,f=-12!) USER MOD Single : 1 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 12 GLN : amide:sc= -2.76 K(o=-2.8,f=-5.6!) USER MOD Single : 1 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 30 ASN :FLIP amide:sc= -0.875 F(o=-6.2!,f=-0.88) USER MOD Single : 1 33 THR OG1 : rot 180:sc= -0.0645 USER MOD Single : 1 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 41 GLN : amide:sc= -1.2 K(o=-1.2,f=-5.3!) USER MOD Single : 1 43 ASN :FLIP amide:sc= -1.57 F(o=-2.3,f=-1.6) USER MOD Single : 1 44 TYR OH : rot 180:sc= 0 USER MOD Single : 1 50 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : 1 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 58 THR OG1 : rot 74:sc= 0.837 USER MOD Single : 1 71 TYR OH : rot 180:sc= 0 USER MOD Single : 1 73 THR OG1 : rot 180:sc= 0 USER MOD Single : 1 75 LYS NZ :NH3+ -148:sc= -0.29 (180deg=-1.43!) USER MOD Single : 1 76 SER OG : rot 180:sc= 0.161 USER MOD Single : 1 77 SER OG : rot 180:sc= 0 USER MOD Single : 1 82 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N SER 1 1 14.247 -1.125 -14.227 1.00 0.00 N ATOM 2 CA SER 1 1 13.362 -0.439 -13.250 1.00 0.00 C ATOM 3 C SER 1 1 14.112 -0.114 -11.959 1.00 0.00 C ATOM 4 O SER 1 1 13.902 -0.755 -10.930 1.00 0.00 O ATOM 5 CB SER 1 1 12.168 -1.350 -12.953 1.00 0.00 C ATOM 6 OG SER 1 1 11.894 -2.205 -14.048 1.00 0.00 O ATOM 0 H1 SER 1 1 13.707 -1.858 -14.730 1.00 0.00 H new ATOM 0 H2 SER 1 1 14.611 -0.432 -14.912 1.00 0.00 H new ATOM 0 H3 SER 1 1 15.043 -1.566 -13.724 1.00 0.00 H new ATOM 0 HA SER 1 1 13.020 0.504 -13.676 1.00 0.00 H new ATOM 0 HB2 SER 1 1 12.374 -1.947 -12.064 1.00 0.00 H new ATOM 0 HB3 SER 1 1 11.290 -0.743 -12.733 1.00 0.00 H new ATOM 0 HG SER 1 1 11.128 -2.778 -13.832 1.00 0.00 H new ATOM 14 N PRO 1 2 15.001 0.894 -11.999 1.00 0.00 N ATOM 15 CA PRO 1 2 15.784 1.302 -10.828 1.00 0.00 C ATOM 16 C PRO 1 2 14.910 1.894 -9.722 1.00 0.00 C ATOM 17 O PRO 1 2 13.932 2.588 -9.998 1.00 0.00 O ATOM 18 CB PRO 1 2 16.735 2.367 -11.383 1.00 0.00 C ATOM 19 CG PRO 1 2 16.062 2.879 -12.609 1.00 0.00 C ATOM 20 CD PRO 1 2 15.314 1.710 -13.185 1.00 0.00 C ATOM 0 HA PRO 1 2 16.294 0.456 -10.368 1.00 0.00 H new ATOM 0 HB2 PRO 1 2 16.899 3.166 -10.660 1.00 0.00 H new ATOM 0 HB3 PRO 1 2 17.711 1.942 -11.616 1.00 0.00 H new ATOM 0 HG2 PRO 1 2 15.383 3.698 -12.369 1.00 0.00 H new ATOM 0 HG3 PRO 1 2 16.790 3.267 -13.322 1.00 0.00 H new ATOM 0 HD2 PRO 1 2 14.410 2.027 -13.706 1.00 0.00 H new ATOM 0 HD3 PRO 1 2 15.920 1.159 -13.904 1.00 0.00 H new ATOM 28 N PRO 1 3 15.254 1.624 -8.449 1.00 0.00 N ATOM 29 CA PRO 1 3 14.495 2.132 -7.300 1.00 0.00 C ATOM 30 C PRO 1 3 14.696 3.630 -7.084 1.00 0.00 C ATOM 31 O PRO 1 3 15.190 4.056 -6.040 1.00 0.00 O ATOM 32 CB PRO 1 3 15.073 1.345 -6.123 1.00 0.00 C ATOM 33 CG PRO 1 3 16.458 0.996 -6.542 1.00 0.00 C ATOM 34 CD PRO 1 3 16.406 0.801 -8.031 1.00 0.00 C ATOM 0 HA PRO 1 3 13.421 2.006 -7.434 1.00 0.00 H new ATOM 0 HB2 PRO 1 3 15.074 1.942 -5.211 1.00 0.00 H new ATOM 0 HB3 PRO 1 3 14.485 0.451 -5.918 1.00 0.00 H new ATOM 0 HG2 PRO 1 3 17.157 1.789 -6.277 1.00 0.00 H new ATOM 0 HG3 PRO 1 3 16.800 0.090 -6.042 1.00 0.00 H new ATOM 0 HD2 PRO 1 3 17.328 1.129 -8.511 1.00 0.00 H new ATOM 0 HD3 PRO 1 3 16.266 -0.248 -8.293 1.00 0.00 H new ATOM 42 N VAL 1 4 14.318 4.423 -8.079 1.00 0.00 N ATOM 43 CA VAL 1 4 14.465 5.872 -8.000 1.00 0.00 C ATOM 44 C VAL 1 4 13.126 6.583 -8.124 1.00 0.00 C ATOM 45 O VAL 1 4 12.212 6.101 -8.793 1.00 0.00 O ATOM 46 CB VAL 1 4 15.410 6.397 -9.097 1.00 0.00 C ATOM 47 CG1 VAL 1 4 15.674 7.883 -8.910 1.00 0.00 C ATOM 48 CG2 VAL 1 4 16.714 5.613 -9.100 1.00 0.00 C ATOM 0 H VAL 1 4 13.907 4.088 -8.950 1.00 0.00 H new ATOM 0 HA VAL 1 4 14.890 6.086 -7.019 1.00 0.00 H new ATOM 0 HB VAL 1 4 14.926 6.257 -10.064 1.00 0.00 H new ATOM 0 HG11 VAL 1 4 16.344 8.235 -9.695 1.00 0.00 H new ATOM 0 HG12 VAL 1 4 14.732 8.429 -8.964 1.00 0.00 H new ATOM 0 HG13 VAL 1 4 16.135 8.051 -7.937 1.00 0.00 H new ATOM 0 HG21 VAL 1 4 17.369 5.998 -9.882 1.00 0.00 H new ATOM 0 HG22 VAL 1 4 17.204 5.718 -8.132 1.00 0.00 H new ATOM 0 HG23 VAL 1 4 16.505 4.560 -9.288 1.00 0.00 H new ATOM 58 N CYS 1 5 13.028 7.751 -7.495 1.00 0.00 N ATOM 59 CA CYS 1 5 11.812 8.546 -7.560 1.00 0.00 C ATOM 60 C CYS 1 5 11.798 9.303 -8.876 1.00 0.00 C ATOM 61 O CYS 1 5 12.338 10.405 -8.985 1.00 0.00 O ATOM 62 CB CYS 1 5 11.734 9.523 -6.384 1.00 0.00 C ATOM 63 SG CYS 1 5 10.079 9.647 -5.633 1.00 0.00 S ATOM 0 H CYS 1 5 13.775 8.164 -6.937 1.00 0.00 H new ATOM 0 HA CYS 1 5 10.946 7.887 -7.500 1.00 0.00 H new ATOM 0 HB2 CYS 1 5 12.446 9.213 -5.619 1.00 0.00 H new ATOM 0 HB3 CYS 1 5 12.042 10.511 -6.725 1.00 0.00 H new ATOM 68 N GLY 1 6 11.208 8.678 -9.883 1.00 0.00 N ATOM 69 CA GLY 1 6 11.161 9.266 -11.202 1.00 0.00 C ATOM 70 C GLY 1 6 11.439 8.230 -12.273 1.00 0.00 C ATOM 71 O GLY 1 6 11.945 8.547 -13.349 1.00 0.00 O ATOM 0 H GLY 1 6 10.758 7.766 -9.807 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 10.181 9.712 -11.370 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 11.894 10.070 -11.271 1.00 0.00 H new ATOM 75 N ASN 1 7 11.096 6.983 -11.963 1.00 0.00 N ATOM 76 CA ASN 1 7 11.287 5.865 -12.871 1.00 0.00 C ATOM 77 C ASN 1 7 10.000 5.058 -12.958 1.00 0.00 C ATOM 78 O ASN 1 7 9.976 3.957 -13.508 1.00 0.00 O ATOM 79 CB ASN 1 7 12.428 4.971 -12.370 1.00 0.00 C ATOM 80 CG ASN 1 7 12.938 4.031 -13.444 1.00 0.00 C ATOM 81 OD1 ASN 1 7 12.366 2.966 -13.676 1.00 0.00 O ATOM 82 ND2 ASN 1 7 14.021 4.421 -14.106 1.00 0.00 N ATOM 0 H ASN 1 7 10.676 6.722 -11.071 1.00 0.00 H new ATOM 0 HA ASN 1 7 11.545 6.245 -13.860 1.00 0.00 H new ATOM 0 HB2 ASN 1 7 13.249 5.596 -12.018 1.00 0.00 H new ATOM 0 HB3 ASN 1 7 12.082 4.389 -11.516 1.00 0.00 H new ATOM 0 HD21 ASN 1 7 14.411 3.829 -14.840 1.00 0.00 H new ATOM 0 HD22 ASN 1 7 14.463 5.312 -13.881 1.00 0.00 H new ATOM 89 N LYS 1 8 8.936 5.621 -12.382 1.00 0.00 N ATOM 90 CA LYS 1 8 7.623 4.994 -12.342 1.00 0.00 C ATOM 91 C LYS 1 8 7.502 4.084 -11.125 1.00 0.00 C ATOM 92 O LYS 1 8 6.412 3.895 -10.586 1.00 0.00 O ATOM 93 CB LYS 1 8 7.323 4.219 -13.630 1.00 0.00 C ATOM 94 CG LYS 1 8 7.680 4.983 -14.895 1.00 0.00 C ATOM 95 CD LYS 1 8 6.771 4.601 -16.052 1.00 0.00 C ATOM 96 CE LYS 1 8 7.539 4.522 -17.361 1.00 0.00 C ATOM 97 NZ LYS 1 8 6.737 5.030 -18.508 1.00 0.00 N ATOM 0 H LYS 1 8 8.967 6.534 -11.927 1.00 0.00 H new ATOM 0 HA LYS 1 8 6.881 5.789 -12.260 1.00 0.00 H new ATOM 0 HB2 LYS 1 8 7.874 3.279 -13.615 1.00 0.00 H new ATOM 0 HB3 LYS 1 8 6.263 3.967 -13.654 1.00 0.00 H new ATOM 0 HG2 LYS 1 8 7.603 6.054 -14.708 1.00 0.00 H new ATOM 0 HG3 LYS 1 8 8.717 4.780 -15.163 1.00 0.00 H new ATOM 0 HD2 LYS 1 8 6.302 3.639 -15.845 1.00 0.00 H new ATOM 0 HD3 LYS 1 8 5.969 5.333 -16.143 1.00 0.00 H new ATOM 0 HE2 LYS 1 8 8.459 5.100 -17.277 1.00 0.00 H new ATOM 0 HE3 LYS 1 8 7.828 3.488 -17.550 1.00 0.00 H new ATOM 0 HZ1 LYS 1 8 7.297 4.959 -19.382 1.00 0.00 H new ATOM 0 HZ2 LYS 1 8 5.871 4.462 -18.604 1.00 0.00 H new ATOM 0 HZ3 LYS 1 8 6.482 6.024 -18.340 1.00 0.00 H new ATOM 111 N ILE 1 9 8.633 3.549 -10.678 1.00 0.00 N ATOM 112 CA ILE 1 9 8.658 2.693 -9.505 1.00 0.00 C ATOM 113 C ILE 1 9 8.487 3.541 -8.258 1.00 0.00 C ATOM 114 O ILE 1 9 8.876 4.708 -8.242 1.00 0.00 O ATOM 115 CB ILE 1 9 9.987 1.914 -9.399 1.00 0.00 C ATOM 116 CG1 ILE 1 9 10.182 1.023 -10.628 1.00 0.00 C ATOM 117 CG2 ILE 1 9 10.024 1.084 -8.122 1.00 0.00 C ATOM 118 CD1 ILE 1 9 11.144 1.598 -11.644 1.00 0.00 C ATOM 0 H ILE 1 9 9.544 3.695 -11.113 1.00 0.00 H new ATOM 0 HA ILE 1 9 7.843 1.975 -9.597 1.00 0.00 H new ATOM 0 HB ILE 1 9 10.806 2.633 -9.360 1.00 0.00 H new ATOM 0 HG12 ILE 1 9 10.547 0.048 -10.306 1.00 0.00 H new ATOM 0 HG13 ILE 1 9 9.216 0.860 -11.106 1.00 0.00 H new ATOM 0 HG21 ILE 1 9 10.969 0.543 -8.067 1.00 0.00 H new ATOM 0 HG22 ILE 1 9 9.932 1.742 -7.258 1.00 0.00 H new ATOM 0 HG23 ILE 1 9 9.198 0.373 -8.126 1.00 0.00 H new ATOM 0 HD11 ILE 1 9 11.234 0.914 -12.488 1.00 0.00 H new ATOM 0 HD12 ILE 1 9 10.771 2.560 -11.995 1.00 0.00 H new ATOM 0 HD13 ILE 1 9 12.122 1.735 -11.182 1.00 0.00 H new ATOM 130 N LEU 1 10 7.918 2.962 -7.214 1.00 0.00 N ATOM 131 CA LEU 1 10 7.722 3.689 -5.970 1.00 0.00 C ATOM 132 C LEU 1 10 9.046 3.872 -5.254 1.00 0.00 C ATOM 133 O LEU 1 10 9.202 3.476 -4.099 1.00 0.00 O ATOM 134 CB LEU 1 10 6.734 2.953 -5.078 1.00 0.00 C ATOM 135 CG LEU 1 10 5.278 3.169 -5.456 1.00 0.00 C ATOM 136 CD1 LEU 1 10 5.064 2.835 -6.922 1.00 0.00 C ATOM 137 CD2 LEU 1 10 4.371 2.338 -4.567 1.00 0.00 C ATOM 0 H LEU 1 10 7.586 1.998 -7.202 1.00 0.00 H new ATOM 0 HA LEU 1 10 7.314 4.673 -6.202 1.00 0.00 H new ATOM 0 HB2 LEU 1 10 6.953 1.886 -5.114 1.00 0.00 H new ATOM 0 HB3 LEU 1 10 6.882 3.274 -4.047 1.00 0.00 H new ATOM 0 HG LEU 1 10 5.025 4.218 -5.305 1.00 0.00 H new ATOM 0 HD11 LEU 1 10 4.017 2.993 -7.182 1.00 0.00 H new ATOM 0 HD12 LEU 1 10 5.692 3.479 -7.537 1.00 0.00 H new ATOM 0 HD13 LEU 1 10 5.329 1.793 -7.100 1.00 0.00 H new ATOM 0 HD21 LEU 1 10 3.332 2.504 -4.851 1.00 0.00 H new ATOM 0 HD22 LEU 1 10 4.615 1.282 -4.684 1.00 0.00 H new ATOM 0 HD23 LEU 1 10 4.514 2.630 -3.527 1.00 0.00 H new ATOM 149 N GLU 1 11 10.001 4.471 -5.964 1.00 0.00 N ATOM 150 CA GLU 1 11 11.335 4.711 -5.433 1.00 0.00 C ATOM 151 C GLU 1 11 11.738 3.616 -4.450 1.00 0.00 C ATOM 152 O GLU 1 11 11.681 3.802 -3.235 1.00 0.00 O ATOM 153 CB GLU 1 11 11.403 6.078 -4.761 1.00 0.00 C ATOM 154 CG GLU 1 11 12.647 6.253 -3.916 1.00 0.00 C ATOM 155 CD GLU 1 11 13.092 7.698 -3.802 1.00 0.00 C ATOM 156 OE1 GLU 1 11 12.506 8.438 -2.984 1.00 0.00 O ATOM 157 OE2 GLU 1 11 14.027 8.089 -4.531 1.00 0.00 O ATOM 0 H GLU 1 11 9.869 4.801 -6.920 1.00 0.00 H new ATOM 0 HA GLU 1 11 12.038 4.695 -6.266 1.00 0.00 H new ATOM 0 HB2 GLU 1 11 11.375 6.855 -5.525 1.00 0.00 H new ATOM 0 HB3 GLU 1 11 10.521 6.215 -4.135 1.00 0.00 H new ATOM 0 HG2 GLU 1 11 12.459 5.857 -2.918 1.00 0.00 H new ATOM 0 HG3 GLU 1 11 13.456 5.663 -4.346 1.00 0.00 H new ATOM 164 N GLN 1 12 12.131 2.473 -4.988 1.00 0.00 N ATOM 165 CA GLN 1 12 12.531 1.338 -4.162 1.00 0.00 C ATOM 166 C GLN 1 12 11.362 0.827 -3.320 1.00 0.00 C ATOM 167 O GLN 1 12 10.726 -0.169 -3.662 1.00 0.00 O ATOM 168 CB GLN 1 12 13.713 1.715 -3.261 1.00 0.00 C ATOM 169 CG GLN 1 12 14.777 0.633 -3.171 1.00 0.00 C ATOM 170 CD GLN 1 12 16.183 1.199 -3.141 1.00 0.00 C ATOM 171 OE1 GLN 1 12 17.077 0.711 -3.832 1.00 0.00 O ATOM 172 NE2 GLN 1 12 16.386 2.236 -2.336 1.00 0.00 N ATOM 0 H GLN 1 12 12.183 2.303 -5.992 1.00 0.00 H new ATOM 0 HA GLN 1 12 12.843 0.535 -4.829 1.00 0.00 H new ATOM 0 HB2 GLN 1 12 14.169 2.631 -3.637 1.00 0.00 H new ATOM 0 HB3 GLN 1 12 13.341 1.932 -2.260 1.00 0.00 H new ATOM 0 HG2 GLN 1 12 14.610 0.038 -2.273 1.00 0.00 H new ATOM 0 HG3 GLN 1 12 14.678 -0.040 -4.023 1.00 0.00 H new ATOM 0 HE21 GLN 1 12 15.616 2.609 -1.781 1.00 0.00 H new ATOM 0 HE22 GLN 1 12 17.312 2.659 -2.273 1.00 0.00 H new ATOM 181 N GLY 1 13 11.084 1.521 -2.224 1.00 0.00 N ATOM 182 CA GLY 1 13 9.992 1.138 -1.347 1.00 0.00 C ATOM 183 C GLY 1 13 9.349 2.347 -0.699 1.00 0.00 C ATOM 184 O GLY 1 13 8.779 2.259 0.389 1.00 0.00 O ATOM 0 H GLY 1 13 11.599 2.349 -1.924 1.00 0.00 H new ATOM 0 HA2 GLY 1 13 9.243 0.588 -1.916 1.00 0.00 H new ATOM 0 HA3 GLY 1 13 10.364 0.465 -0.575 1.00 0.00 H new ATOM 188 N GLU 1 14 9.456 3.481 -1.379 1.00 0.00 N ATOM 189 CA GLU 1 14 8.904 4.739 -0.897 1.00 0.00 C ATOM 190 C GLU 1 14 7.401 4.625 -0.641 1.00 0.00 C ATOM 191 O GLU 1 14 6.891 5.151 0.347 1.00 0.00 O ATOM 192 CB GLU 1 14 9.211 5.828 -1.914 1.00 0.00 C ATOM 193 CG GLU 1 14 10.507 6.561 -1.617 1.00 0.00 C ATOM 194 CD GLU 1 14 10.375 7.540 -0.467 1.00 0.00 C ATOM 195 OE1 GLU 1 14 9.516 7.313 0.410 1.00 0.00 O ATOM 196 OE2 GLU 1 14 11.131 8.534 -0.444 1.00 0.00 O ATOM 0 H GLU 1 14 9.928 3.554 -2.280 1.00 0.00 H new ATOM 0 HA GLU 1 14 9.365 4.994 0.057 1.00 0.00 H new ATOM 0 HB2 GLU 1 14 9.269 5.385 -2.908 1.00 0.00 H new ATOM 0 HB3 GLU 1 14 8.390 6.544 -1.932 1.00 0.00 H new ATOM 0 HG2 GLU 1 14 11.285 5.834 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU 1 14 10.829 7.097 -2.510 1.00 0.00 H new ATOM 203 N ASP 1 15 6.716 3.908 -1.531 1.00 0.00 N ATOM 204 CA ASP 1 15 5.270 3.662 -1.431 1.00 0.00 C ATOM 205 C ASP 1 15 4.434 4.692 -2.185 1.00 0.00 C ATOM 206 O ASP 1 15 3.293 4.947 -1.807 1.00 0.00 O ATOM 207 CB ASP 1 15 4.811 3.604 0.031 1.00 0.00 C ATOM 208 CG ASP 1 15 5.711 2.735 0.890 1.00 0.00 C ATOM 209 OD1 ASP 1 15 6.120 1.654 0.416 1.00 0.00 O ATOM 210 OD2 ASP 1 15 6.005 3.136 2.035 1.00 0.00 O ATOM 0 H ASP 1 15 7.148 3.477 -2.348 1.00 0.00 H new ATOM 0 HA ASP 1 15 5.106 2.693 -1.902 1.00 0.00 H new ATOM 0 HB2 ASP 1 15 4.788 4.614 0.441 1.00 0.00 H new ATOM 0 HB3 ASP 1 15 3.792 3.219 0.073 1.00 0.00 H new ATOM 215 N CYS 1 16 4.987 5.256 -3.265 1.00 0.00 N ATOM 216 CA CYS 1 16 4.262 6.236 -4.090 1.00 0.00 C ATOM 217 C CYS 1 16 5.217 7.110 -4.897 1.00 0.00 C ATOM 218 O CYS 1 16 5.881 7.989 -4.351 1.00 0.00 O ATOM 219 CB CYS 1 16 3.349 7.122 -3.238 1.00 0.00 C ATOM 220 SG CYS 1 16 1.588 6.631 -3.247 1.00 0.00 S ATOM 0 H CYS 1 16 5.932 5.053 -3.590 1.00 0.00 H new ATOM 0 HA CYS 1 16 3.646 5.663 -4.783 1.00 0.00 H new ATOM 0 HB2 CYS 1 16 3.710 7.111 -2.210 1.00 0.00 H new ATOM 0 HB3 CYS 1 16 3.428 8.150 -3.593 1.00 0.00 H new ATOM 225 N ASP 1 17 5.266 6.869 -6.205 1.00 0.00 N ATOM 226 CA ASP 1 17 6.126 7.642 -7.096 1.00 0.00 C ATOM 227 C ASP 1 17 5.698 7.479 -8.551 1.00 0.00 C ATOM 228 O ASP 1 17 5.023 6.515 -8.912 1.00 0.00 O ATOM 229 CB ASP 1 17 7.587 7.213 -6.940 1.00 0.00 C ATOM 230 CG ASP 1 17 8.504 7.905 -7.931 1.00 0.00 C ATOM 231 OD1 ASP 1 17 8.484 9.152 -7.988 1.00 0.00 O ATOM 232 OD2 ASP 1 17 9.234 7.198 -8.657 1.00 0.00 O ATOM 0 H ASP 1 17 4.720 6.144 -6.671 1.00 0.00 H new ATOM 0 HA ASP 1 17 6.029 8.692 -6.819 1.00 0.00 H new ATOM 0 HB2 ASP 1 17 7.921 7.433 -5.926 1.00 0.00 H new ATOM 0 HB3 ASP 1 17 7.662 6.134 -7.073 1.00 0.00 H new ATOM 237 N CYS 1 18 6.119 8.425 -9.383 1.00 0.00 N ATOM 238 CA CYS 1 18 5.810 8.397 -10.806 1.00 0.00 C ATOM 239 C CYS 1 18 7.084 8.605 -11.617 1.00 0.00 C ATOM 240 O CYS 1 18 8.174 8.719 -11.056 1.00 0.00 O ATOM 241 CB CYS 1 18 4.800 9.485 -11.172 1.00 0.00 C ATOM 242 SG CYS 1 18 3.497 9.779 -9.931 1.00 0.00 S ATOM 0 H CYS 1 18 6.679 9.226 -9.092 1.00 0.00 H new ATOM 0 HA CYS 1 18 5.376 7.424 -11.037 1.00 0.00 H new ATOM 0 HB2 CYS 1 18 5.339 10.418 -11.339 1.00 0.00 H new ATOM 0 HB3 CYS 1 18 4.327 9.217 -12.117 1.00 0.00 H new ATOM 247 N GLY 1 19 6.942 8.670 -12.934 1.00 0.00 N ATOM 248 CA GLY 1 19 8.094 8.885 -13.788 1.00 0.00 C ATOM 249 C GLY 1 19 8.671 10.276 -13.613 1.00 0.00 C ATOM 250 O GLY 1 19 9.876 10.440 -13.426 1.00 0.00 O ATOM 0 H GLY 1 19 6.053 8.578 -13.425 1.00 0.00 H new ATOM 0 HA2 GLY 1 19 8.859 8.143 -13.561 1.00 0.00 H new ATOM 0 HA3 GLY 1 19 7.807 8.738 -14.829 1.00 0.00 H new ATOM 254 N SER 1 20 7.800 11.280 -13.666 1.00 0.00 N ATOM 255 CA SER 1 20 8.216 12.669 -13.503 1.00 0.00 C ATOM 256 C SER 1 20 7.213 13.436 -12.639 1.00 0.00 C ATOM 257 O SER 1 20 6.006 13.361 -12.869 1.00 0.00 O ATOM 258 CB SER 1 20 8.352 13.345 -14.868 1.00 0.00 C ATOM 259 OG SER 1 20 9.037 12.510 -15.786 1.00 0.00 O ATOM 0 H SER 1 20 6.799 11.157 -13.821 1.00 0.00 H new ATOM 0 HA SER 1 20 9.185 12.679 -13.003 1.00 0.00 H new ATOM 0 HB2 SER 1 20 7.363 13.585 -15.258 1.00 0.00 H new ATOM 0 HB3 SER 1 20 8.889 14.287 -14.759 1.00 0.00 H new ATOM 0 HG SER 1 20 8.659 12.629 -16.682 1.00 0.00 H new ATOM 265 N PRO 1 21 7.694 14.187 -11.629 1.00 0.00 N ATOM 266 CA PRO 1 21 6.824 14.964 -10.739 1.00 0.00 C ATOM 267 C PRO 1 21 5.750 15.740 -11.498 1.00 0.00 C ATOM 268 O PRO 1 21 4.640 15.929 -11.000 1.00 0.00 O ATOM 269 CB PRO 1 21 7.796 15.926 -10.059 1.00 0.00 C ATOM 270 CG PRO 1 21 9.093 15.195 -10.034 1.00 0.00 C ATOM 271 CD PRO 1 21 9.119 14.337 -11.273 1.00 0.00 C ATOM 0 HA PRO 1 21 6.272 14.326 -10.049 1.00 0.00 H new ATOM 0 HB2 PRO 1 21 7.879 16.862 -10.612 1.00 0.00 H new ATOM 0 HB3 PRO 1 21 7.464 16.179 -9.052 1.00 0.00 H new ATOM 0 HG2 PRO 1 21 9.932 15.891 -10.026 1.00 0.00 H new ATOM 0 HG3 PRO 1 21 9.177 14.583 -9.136 1.00 0.00 H new ATOM 0 HD2 PRO 1 21 9.684 14.811 -12.076 1.00 0.00 H new ATOM 0 HD3 PRO 1 21 9.587 13.371 -11.081 1.00 0.00 H new ATOM 279 N ALA 1 22 6.086 16.185 -12.704 1.00 0.00 N ATOM 280 CA ALA 1 22 5.150 16.937 -13.531 1.00 0.00 C ATOM 281 C ALA 1 22 4.247 15.998 -14.323 1.00 0.00 C ATOM 282 O ALA 1 22 3.124 16.353 -14.681 1.00 0.00 O ATOM 283 CB ALA 1 22 5.903 17.867 -14.470 1.00 0.00 C ATOM 0 H ALA 1 22 7.001 16.038 -13.131 1.00 0.00 H new ATOM 0 HA ALA 1 22 4.521 17.538 -12.874 1.00 0.00 H new ATOM 0 HB1 ALA 1 22 5.191 18.422 -15.081 1.00 0.00 H new ATOM 0 HB2 ALA 1 22 6.502 18.566 -13.887 1.00 0.00 H new ATOM 0 HB3 ALA 1 22 6.556 17.281 -15.116 1.00 0.00 H new ATOM 289 N ASN 1 23 4.744 14.794 -14.584 1.00 0.00 N ATOM 290 CA ASN 1 23 3.985 13.794 -15.323 1.00 0.00 C ATOM 291 C ASN 1 23 3.517 12.683 -14.389 1.00 0.00 C ATOM 292 O ASN 1 23 3.234 11.567 -14.824 1.00 0.00 O ATOM 293 CB ASN 1 23 4.834 13.206 -16.452 1.00 0.00 C ATOM 294 CG ASN 1 23 5.504 14.278 -17.289 1.00 0.00 C ATOM 295 OD1 ASN 1 23 6.787 14.089 -17.577 1.00 0.00 O flip ATOM 296 ND2 ASN 1 23 4.876 15.265 -17.674 1.00 0.00 N flip ATOM 0 H ASN 1 23 5.672 14.487 -14.293 1.00 0.00 H new ATOM 0 HA ASN 1 23 3.111 14.279 -15.757 1.00 0.00 H new ATOM 0 HB2 ASN 1 23 5.595 12.551 -16.028 1.00 0.00 H new ATOM 0 HB3 ASN 1 23 4.204 12.589 -17.093 1.00 0.00 H new ATOM 0 HD21 ASN 1 23 3.891 15.370 -17.430 1.00 0.00 H new ATOM 0 HD22 ASN 1 23 5.341 15.977 -18.237 1.00 0.00 H new ATOM 303 N CYS 1 24 3.447 13.000 -13.100 1.00 0.00 N ATOM 304 CA CYS 1 24 3.027 12.046 -12.090 1.00 0.00 C ATOM 305 C CYS 1 24 1.653 11.480 -12.410 1.00 0.00 C ATOM 306 O CYS 1 24 0.631 12.009 -11.973 1.00 0.00 O ATOM 307 CB CYS 1 24 3.016 12.708 -10.714 1.00 0.00 C ATOM 308 SG CYS 1 24 3.782 11.716 -9.385 1.00 0.00 S ATOM 0 H CYS 1 24 3.680 13.922 -12.731 1.00 0.00 H new ATOM 0 HA CYS 1 24 3.740 11.222 -12.084 1.00 0.00 H new ATOM 0 HB2 CYS 1 24 3.536 13.664 -10.781 1.00 0.00 H new ATOM 0 HB3 CYS 1 24 1.984 12.925 -10.438 1.00 0.00 H new ATOM 313 N GLN 1 25 1.641 10.401 -13.174 1.00 0.00 N ATOM 314 CA GLN 1 25 0.396 9.745 -13.564 1.00 0.00 C ATOM 315 C GLN 1 25 -0.210 8.956 -12.400 1.00 0.00 C ATOM 316 O GLN 1 25 -0.680 7.832 -12.578 1.00 0.00 O ATOM 317 CB GLN 1 25 0.640 8.813 -14.753 1.00 0.00 C ATOM 318 CG GLN 1 25 1.578 7.660 -14.439 1.00 0.00 C ATOM 319 CD GLN 1 25 1.743 6.708 -15.607 1.00 0.00 C ATOM 320 OE1 GLN 1 25 2.312 7.066 -16.639 1.00 0.00 O ATOM 321 NE2 GLN 1 25 1.245 5.487 -15.451 1.00 0.00 N ATOM 0 H GLN 1 25 2.482 9.956 -13.540 1.00 0.00 H new ATOM 0 HA GLN 1 25 -0.313 10.521 -13.852 1.00 0.00 H new ATOM 0 HB2 GLN 1 25 -0.315 8.412 -15.091 1.00 0.00 H new ATOM 0 HB3 GLN 1 25 1.053 9.392 -15.579 1.00 0.00 H new ATOM 0 HG2 GLN 1 25 2.554 8.056 -14.158 1.00 0.00 H new ATOM 0 HG3 GLN 1 25 1.197 7.111 -13.578 1.00 0.00 H new ATOM 0 HE21 GLN 1 25 0.781 5.233 -14.579 1.00 0.00 H new ATOM 0 HE22 GLN 1 25 1.326 4.803 -16.203 1.00 0.00 H new ATOM 330 N ASP 1 26 -0.203 9.555 -11.211 1.00 0.00 N ATOM 331 CA ASP 1 26 -0.757 8.917 -10.024 1.00 0.00 C ATOM 332 C ASP 1 26 -1.267 9.971 -9.046 1.00 0.00 C ATOM 333 O ASP 1 26 -0.501 10.527 -8.260 1.00 0.00 O ATOM 334 CB ASP 1 26 0.300 8.041 -9.348 1.00 0.00 C ATOM 335 CG ASP 1 26 0.923 7.045 -10.305 1.00 0.00 C ATOM 336 OD1 ASP 1 26 1.752 7.463 -11.141 1.00 0.00 O ATOM 337 OD2 ASP 1 26 0.583 5.846 -10.219 1.00 0.00 O ATOM 0 H ASP 1 26 0.182 10.485 -11.046 1.00 0.00 H new ATOM 0 HA ASP 1 26 -1.592 8.286 -10.328 1.00 0.00 H new ATOM 0 HB2 ASP 1 26 1.081 8.676 -8.930 1.00 0.00 H new ATOM 0 HB3 ASP 1 26 -0.155 7.505 -8.515 1.00 0.00 H new ATOM 342 N ARG 1 27 -2.565 10.248 -9.111 1.00 0.00 N ATOM 343 CA ARG 1 27 -3.183 11.245 -8.243 1.00 0.00 C ATOM 344 C ARG 1 27 -3.019 10.884 -6.769 1.00 0.00 C ATOM 345 O ARG 1 27 -3.053 11.757 -5.902 1.00 0.00 O ATOM 346 CB ARG 1 27 -4.668 11.390 -8.579 1.00 0.00 C ATOM 347 CG ARG 1 27 -5.317 12.613 -7.953 1.00 0.00 C ATOM 348 CD ARG 1 27 -6.761 12.341 -7.566 1.00 0.00 C ATOM 349 NE ARG 1 27 -7.147 13.056 -6.351 1.00 0.00 N ATOM 350 CZ ARG 1 27 -6.715 12.735 -5.134 1.00 0.00 C ATOM 351 NH1 ARG 1 27 -5.884 11.714 -4.964 1.00 0.00 N ATOM 352 NH2 ARG 1 27 -7.114 13.438 -4.083 1.00 0.00 N ATOM 0 H ARG 1 27 -3.211 9.795 -9.757 1.00 0.00 H new ATOM 0 HA ARG 1 27 -2.677 12.194 -8.417 1.00 0.00 H new ATOM 0 HB2 ARG 1 27 -4.784 11.442 -9.662 1.00 0.00 H new ATOM 0 HB3 ARG 1 27 -5.196 10.497 -8.244 1.00 0.00 H new ATOM 0 HG2 ARG 1 27 -4.753 12.913 -7.070 1.00 0.00 H new ATOM 0 HG3 ARG 1 27 -5.278 13.446 -8.655 1.00 0.00 H new ATOM 0 HD2 ARG 1 27 -7.417 12.637 -8.384 1.00 0.00 H new ATOM 0 HD3 ARG 1 27 -6.901 11.270 -7.416 1.00 0.00 H new ATOM 0 HE ARG 1 27 -7.785 13.847 -6.441 1.00 0.00 H new ATOM 0 HH11 ARG 1 27 -5.573 11.170 -5.769 1.00 0.00 H new ATOM 0 HH12 ARG 1 27 -5.557 11.473 -4.028 1.00 0.00 H new ATOM 0 HH21 ARG 1 27 -7.752 14.224 -4.208 1.00 0.00 H new ATOM 0 HH22 ARG 1 27 -6.783 13.193 -3.150 1.00 0.00 H new ATOM 366 N CYS 1 28 -2.850 9.596 -6.486 1.00 0.00 N ATOM 367 CA CYS 1 28 -2.692 9.137 -5.110 1.00 0.00 C ATOM 368 C CYS 1 28 -1.220 8.940 -4.743 1.00 0.00 C ATOM 369 O CYS 1 28 -0.900 8.611 -3.601 1.00 0.00 O ATOM 370 CB CYS 1 28 -3.469 7.836 -4.895 1.00 0.00 C ATOM 371 SG CYS 1 28 -5.178 8.087 -4.312 1.00 0.00 S ATOM 0 H CYS 1 28 -2.819 8.855 -7.187 1.00 0.00 H new ATOM 0 HA CYS 1 28 -3.095 9.910 -4.455 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 -3.493 7.279 -5.832 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 -2.935 7.220 -4.171 1.00 0.00 H new ATOM 376 N CYS 1 29 -0.325 9.147 -5.708 1.00 0.00 N ATOM 377 CA CYS 1 29 1.106 8.993 -5.463 1.00 0.00 C ATOM 378 C CYS 1 29 1.886 10.181 -6.012 1.00 0.00 C ATOM 379 O CYS 1 29 1.752 10.537 -7.183 1.00 0.00 O ATOM 380 CB CYS 1 29 1.625 7.701 -6.095 1.00 0.00 C ATOM 381 SG CYS 1 29 1.179 6.188 -5.186 1.00 0.00 S ATOM 0 H CYS 1 29 -0.565 9.420 -6.661 1.00 0.00 H new ATOM 0 HA CYS 1 29 1.254 8.947 -4.384 1.00 0.00 H new ATOM 0 HB2 CYS 1 29 1.238 7.627 -7.111 1.00 0.00 H new ATOM 0 HB3 CYS 1 29 2.711 7.758 -6.170 1.00 0.00 H new ATOM 386 N ASN 1 30 2.704 10.788 -5.159 1.00 0.00 N ATOM 387 CA ASN 1 30 3.509 11.935 -5.561 1.00 0.00 C ATOM 388 C ASN 1 30 4.995 11.585 -5.565 1.00 0.00 C ATOM 389 O ASN 1 30 5.515 11.019 -4.600 1.00 0.00 O ATOM 390 CB ASN 1 30 3.245 13.119 -4.630 1.00 0.00 C ATOM 391 CG ASN 1 30 3.950 14.382 -5.084 1.00 0.00 C ATOM 392 OD1 ASN 1 30 4.825 14.907 -4.236 1.00 0.00 O flip ATOM 393 ND2 ASN 1 30 3.710 14.879 -6.184 1.00 0.00 N flip ATOM 0 H ASN 1 30 2.827 10.505 -4.187 1.00 0.00 H new ATOM 0 HA ASN 1 30 3.223 12.213 -6.575 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 2.172 13.304 -4.578 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 3.574 12.865 -3.622 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 3.029 14.441 -6.804 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 4.192 15.729 -6.476 1.00 0.00 H new ATOM 400 N ALA 1 31 5.668 11.927 -6.662 1.00 0.00 N ATOM 401 CA ALA 1 31 7.094 11.658 -6.810 1.00 0.00 C ATOM 402 C ALA 1 31 7.917 12.655 -6.007 1.00 0.00 C ATOM 403 O ALA 1 31 8.884 12.287 -5.339 1.00 0.00 O ATOM 404 CB ALA 1 31 7.488 11.711 -8.279 1.00 0.00 C ATOM 0 H ALA 1 31 5.245 12.393 -7.464 1.00 0.00 H new ATOM 0 HA ALA 1 31 7.297 10.658 -6.426 1.00 0.00 H new ATOM 0 HB1 ALA 1 31 8.555 11.509 -8.377 1.00 0.00 H new ATOM 0 HB2 ALA 1 31 6.924 10.962 -8.834 1.00 0.00 H new ATOM 0 HB3 ALA 1 31 7.268 12.701 -8.679 1.00 0.00 H new ATOM 410 N ALA 1 32 7.521 13.922 -6.073 1.00 0.00 N ATOM 411 CA ALA 1 32 8.212 14.983 -5.348 1.00 0.00 C ATOM 412 C ALA 1 32 8.359 14.640 -3.867 1.00 0.00 C ATOM 413 O ALA 1 32 9.230 15.173 -3.180 1.00 0.00 O ATOM 414 CB ALA 1 32 7.466 16.298 -5.510 1.00 0.00 C ATOM 0 H ALA 1 32 6.723 14.240 -6.623 1.00 0.00 H new ATOM 0 HA ALA 1 32 9.212 15.083 -5.770 1.00 0.00 H new ATOM 0 HB1 ALA 1 32 7.990 17.083 -4.965 1.00 0.00 H new ATOM 0 HB2 ALA 1 32 7.417 16.561 -6.567 1.00 0.00 H new ATOM 0 HB3 ALA 1 32 6.456 16.194 -5.114 1.00 0.00 H new ATOM 420 N THR 1 33 7.504 13.744 -3.384 1.00 0.00 N ATOM 421 CA THR 1 33 7.537 13.325 -1.991 1.00 0.00 C ATOM 422 C THR 1 33 7.894 11.852 -1.891 1.00 0.00 C ATOM 423 O THR 1 33 8.434 11.395 -0.884 1.00 0.00 O ATOM 424 CB THR 1 33 6.175 13.563 -1.334 1.00 0.00 C ATOM 425 OG1 THR 1 33 6.273 13.463 0.075 1.00 0.00 O ATOM 426 CG2 THR 1 33 5.110 12.584 -1.792 1.00 0.00 C ATOM 0 H THR 1 33 6.778 13.294 -3.941 1.00 0.00 H new ATOM 0 HA THR 1 33 8.295 13.914 -1.474 1.00 0.00 H new ATOM 0 HB THR 1 33 5.879 14.567 -1.638 1.00 0.00 H new ATOM 0 HG1 THR 1 33 5.393 13.620 0.476 1.00 0.00 H new ATOM 0 HG21 THR 1 33 4.169 12.808 -1.289 1.00 0.00 H new ATOM 0 HG22 THR 1 33 4.975 12.672 -2.870 1.00 0.00 H new ATOM 0 HG23 THR 1 33 5.420 11.568 -1.547 1.00 0.00 H new ATOM 434 N CYS 1 34 7.562 11.108 -2.940 1.00 0.00 N ATOM 435 CA CYS 1 34 7.817 9.684 -2.972 1.00 0.00 C ATOM 436 C CYS 1 34 6.952 8.990 -1.931 1.00 0.00 C ATOM 437 O CYS 1 34 7.394 8.071 -1.247 1.00 0.00 O ATOM 438 CB CYS 1 34 9.296 9.391 -2.718 1.00 0.00 C ATOM 439 SG CYS 1 34 10.437 10.353 -3.764 1.00 0.00 S ATOM 0 H CYS 1 34 7.114 11.475 -3.780 1.00 0.00 H new ATOM 0 HA CYS 1 34 7.565 9.303 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS 1 34 9.521 9.595 -1.671 1.00 0.00 H new ATOM 0 HB3 CYS 1 34 9.478 8.329 -2.882 1.00 0.00 H new ATOM 444 N LYS 1 35 5.713 9.453 -1.815 1.00 0.00 N ATOM 445 CA LYS 1 35 4.768 8.893 -0.854 1.00 0.00 C ATOM 446 C LYS 1 35 3.336 9.253 -1.241 1.00 0.00 C ATOM 447 O LYS 1 35 3.110 10.044 -2.157 1.00 0.00 O ATOM 448 CB LYS 1 35 5.055 9.415 0.559 1.00 0.00 C ATOM 449 CG LYS 1 35 6.513 9.310 0.979 1.00 0.00 C ATOM 450 CD LYS 1 35 6.706 9.736 2.425 1.00 0.00 C ATOM 451 CE LYS 1 35 6.428 11.219 2.611 1.00 0.00 C ATOM 452 NZ LYS 1 35 6.949 11.723 3.912 1.00 0.00 N ATOM 0 H LYS 1 35 5.338 10.217 -2.376 1.00 0.00 H new ATOM 0 HA LYS 1 35 4.885 7.809 -0.865 1.00 0.00 H new ATOM 0 HB2 LYS 1 35 4.746 10.459 0.618 1.00 0.00 H new ATOM 0 HB3 LYS 1 35 4.443 8.860 1.270 1.00 0.00 H new ATOM 0 HG2 LYS 1 35 6.857 8.284 0.852 1.00 0.00 H new ATOM 0 HG3 LYS 1 35 7.126 9.934 0.329 1.00 0.00 H new ATOM 0 HD2 LYS 1 35 6.043 9.157 3.068 1.00 0.00 H new ATOM 0 HD3 LYS 1 35 7.726 9.514 2.738 1.00 0.00 H new ATOM 0 HE2 LYS 1 35 6.885 11.779 1.795 1.00 0.00 H new ATOM 0 HE3 LYS 1 35 5.354 11.397 2.557 1.00 0.00 H new ATOM 0 HZ1 LYS 1 35 6.739 12.738 4.000 1.00 0.00 H new ATOM 0 HZ2 LYS 1 35 6.494 11.206 4.692 1.00 0.00 H new ATOM 0 HZ3 LYS 1 35 7.978 11.577 3.954 1.00 0.00 H new ATOM 466 N LEU 1 36 2.375 8.668 -0.538 1.00 0.00 N ATOM 467 CA LEU 1 36 0.964 8.923 -0.803 1.00 0.00 C ATOM 468 C LEU 1 36 0.623 10.394 -0.589 1.00 0.00 C ATOM 469 O LEU 1 36 0.963 10.978 0.439 1.00 0.00 O ATOM 470 CB LEU 1 36 0.090 8.049 0.099 1.00 0.00 C ATOM 471 CG LEU 1 36 0.169 6.547 -0.181 1.00 0.00 C ATOM 472 CD1 LEU 1 36 0.057 5.756 1.112 1.00 0.00 C ATOM 473 CD2 LEU 1 36 -0.920 6.131 -1.159 1.00 0.00 C ATOM 0 H LEU 1 36 2.547 8.011 0.223 1.00 0.00 H new ATOM 0 HA LEU 1 36 0.766 8.673 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU 1 36 0.375 8.225 1.136 1.00 0.00 H new ATOM 0 HB3 LEU 1 36 -0.947 8.369 -0.005 1.00 0.00 H new ATOM 0 HG LEU 1 36 1.138 6.331 -0.631 1.00 0.00 H new ATOM 0 HD11 LEU 1 36 0.115 4.690 0.893 1.00 0.00 H new ATOM 0 HD12 LEU 1 36 0.872 6.034 1.780 1.00 0.00 H new ATOM 0 HD13 LEU 1 36 -0.897 5.976 1.592 1.00 0.00 H new ATOM 0 HD21 LEU 1 36 -0.850 5.060 -1.348 1.00 0.00 H new ATOM 0 HD22 LEU 1 36 -1.897 6.362 -0.735 1.00 0.00 H new ATOM 0 HD23 LEU 1 36 -0.794 6.673 -2.096 1.00 0.00 H new ATOM 485 N THR 1 37 -0.054 10.984 -1.569 1.00 0.00 N ATOM 486 CA THR 1 37 -0.446 12.386 -1.491 1.00 0.00 C ATOM 487 C THR 1 37 -1.462 12.600 -0.372 1.00 0.00 C ATOM 488 O THR 1 37 -2.178 11.675 0.011 1.00 0.00 O ATOM 489 CB THR 1 37 -1.035 12.845 -2.827 1.00 0.00 C ATOM 490 OG1 THR 1 37 -2.265 12.192 -3.083 1.00 0.00 O ATOM 491 CG2 THR 1 37 -0.122 12.581 -4.005 1.00 0.00 C ATOM 0 H THR 1 37 -0.342 10.513 -2.426 1.00 0.00 H new ATOM 0 HA THR 1 37 0.442 12.979 -1.271 1.00 0.00 H new ATOM 0 HB THR 1 37 -1.172 13.922 -2.728 1.00 0.00 H new ATOM 0 HG1 THR 1 37 -2.400 12.116 -4.051 1.00 0.00 H new ATOM 0 HG21 THR 1 37 -0.599 12.930 -4.921 1.00 0.00 H new ATOM 0 HG22 THR 1 37 0.819 13.111 -3.862 1.00 0.00 H new ATOM 0 HG23 THR 1 37 0.072 11.511 -4.082 1.00 0.00 H new ATOM 499 N PRO 1 38 -1.541 13.828 0.170 1.00 0.00 N ATOM 500 CA PRO 1 38 -2.477 14.156 1.249 1.00 0.00 C ATOM 501 C PRO 1 38 -3.918 13.817 0.881 1.00 0.00 C ATOM 502 O PRO 1 38 -4.483 14.391 -0.050 1.00 0.00 O ATOM 503 CB PRO 1 38 -2.311 15.671 1.437 1.00 0.00 C ATOM 504 CG PRO 1 38 -1.577 16.145 0.227 1.00 0.00 C ATOM 505 CD PRO 1 38 -0.732 14.990 -0.222 1.00 0.00 C ATOM 0 HA PRO 1 38 -2.268 13.584 2.153 1.00 0.00 H new ATOM 0 HB2 PRO 1 38 -3.279 16.164 1.527 1.00 0.00 H new ATOM 0 HB3 PRO 1 38 -1.754 15.895 2.347 1.00 0.00 H new ATOM 0 HG2 PRO 1 38 -2.271 16.449 -0.557 1.00 0.00 H new ATOM 0 HG3 PRO 1 38 -0.960 17.013 0.460 1.00 0.00 H new ATOM 0 HD2 PRO 1 38 -0.551 15.014 -1.297 1.00 0.00 H new ATOM 0 HD3 PRO 1 38 0.243 14.988 0.265 1.00 0.00 H new ATOM 513 N GLY 1 39 -4.505 12.879 1.617 1.00 0.00 N ATOM 514 CA GLY 1 39 -5.874 12.476 1.353 1.00 0.00 C ATOM 515 C GLY 1 39 -5.991 11.001 1.019 1.00 0.00 C ATOM 516 O GLY 1 39 -7.032 10.387 1.248 1.00 0.00 O ATOM 0 H GLY 1 39 -4.057 12.390 2.392 1.00 0.00 H new ATOM 0 HA2 GLY 1 39 -6.489 12.698 2.225 1.00 0.00 H new ATOM 0 HA3 GLY 1 39 -6.270 13.065 0.526 1.00 0.00 H new ATOM 520 N SER 1 40 -4.918 10.432 0.477 1.00 0.00 N ATOM 521 CA SER 1 40 -4.904 9.021 0.112 1.00 0.00 C ATOM 522 C SER 1 40 -4.023 8.220 1.066 1.00 0.00 C ATOM 523 O SER 1 40 -2.964 8.686 1.487 1.00 0.00 O ATOM 524 CB SER 1 40 -4.406 8.849 -1.324 1.00 0.00 C ATOM 525 OG SER 1 40 -3.054 9.255 -1.448 1.00 0.00 O ATOM 0 H SER 1 40 -4.048 10.927 0.281 1.00 0.00 H new ATOM 0 HA SER 1 40 -5.924 8.643 0.184 1.00 0.00 H new ATOM 0 HB2 SER 1 40 -4.504 7.806 -1.624 1.00 0.00 H new ATOM 0 HB3 SER 1 40 -5.028 9.435 -2.000 1.00 0.00 H new ATOM 0 HG SER 1 40 -2.939 10.138 -1.038 1.00 0.00 H new ATOM 531 N GLN 1 41 -4.469 7.015 1.405 1.00 0.00 N ATOM 532 CA GLN 1 41 -3.723 6.150 2.311 1.00 0.00 C ATOM 533 C GLN 1 41 -3.176 4.927 1.578 1.00 0.00 C ATOM 534 O GLN 1 41 -2.148 4.370 1.963 1.00 0.00 O ATOM 535 CB GLN 1 41 -4.614 5.706 3.472 1.00 0.00 C ATOM 536 CG GLN 1 41 -4.674 6.711 4.611 1.00 0.00 C ATOM 537 CD GLN 1 41 -5.594 6.268 5.732 1.00 0.00 C ATOM 538 OE1 GLN 1 41 -6.450 7.029 6.185 1.00 0.00 O ATOM 539 NE2 GLN 1 41 -5.423 5.032 6.184 1.00 0.00 N ATOM 0 H GLN 1 41 -5.344 6.615 1.066 1.00 0.00 H new ATOM 0 HA GLN 1 41 -2.880 6.720 2.703 1.00 0.00 H new ATOM 0 HB2 GLN 1 41 -5.623 5.532 3.099 1.00 0.00 H new ATOM 0 HB3 GLN 1 41 -4.248 4.754 3.857 1.00 0.00 H new ATOM 0 HG2 GLN 1 41 -3.671 6.864 5.009 1.00 0.00 H new ATOM 0 HG3 GLN 1 41 -5.014 7.672 4.225 1.00 0.00 H new ATOM 0 HE21 GLN 1 41 -4.701 4.436 5.779 1.00 0.00 H new ATOM 0 HE22 GLN 1 41 -6.014 4.678 6.936 1.00 0.00 H new ATOM 548 N CYS 1 42 -3.870 4.514 0.522 1.00 0.00 N ATOM 549 CA CYS 1 42 -3.453 3.358 -0.263 1.00 0.00 C ATOM 550 C CYS 1 42 -3.227 3.736 -1.723 1.00 0.00 C ATOM 551 O CYS 1 42 -3.390 4.891 -2.117 1.00 0.00 O ATOM 552 CB CYS 1 42 -4.496 2.239 -0.160 1.00 0.00 C ATOM 553 SG CYS 1 42 -5.670 2.131 -1.558 1.00 0.00 S ATOM 0 H CYS 1 42 -4.724 4.963 0.190 1.00 0.00 H new ATOM 0 HA CYS 1 42 -2.508 2.999 0.144 1.00 0.00 H new ATOM 0 HB2 CYS 1 42 -3.974 1.286 -0.071 1.00 0.00 H new ATOM 0 HB3 CYS 1 42 -5.064 2.378 0.760 1.00 0.00 H new ATOM 558 N ASN 1 43 -2.863 2.739 -2.513 1.00 0.00 N ATOM 559 CA ASN 1 43 -2.620 2.914 -3.938 1.00 0.00 C ATOM 560 C ASN 1 43 -2.185 1.587 -4.554 1.00 0.00 C ATOM 561 O ASN 1 43 -2.472 1.301 -5.716 1.00 0.00 O ATOM 562 CB ASN 1 43 -1.563 3.996 -4.176 1.00 0.00 C ATOM 563 CG ASN 1 43 -1.191 4.135 -5.640 1.00 0.00 C ATOM 564 OD1 ASN 1 43 -0.058 3.557 -6.020 1.00 0.00 O flip ATOM 565 ND2 ASN 1 43 -1.914 4.755 -6.420 1.00 0.00 N flip ATOM 0 H ASN 1 43 -2.727 1.783 -2.185 1.00 0.00 H new ATOM 0 HA ASN 1 43 -3.544 3.237 -4.418 1.00 0.00 H new ATOM 0 HB2 ASN 1 43 -1.937 4.951 -3.807 1.00 0.00 H new ATOM 0 HB3 ASN 1 43 -0.669 3.759 -3.599 1.00 0.00 H new ATOM 0 HD21 ASN 1 43 -2.777 5.184 -6.085 1.00 0.00 H new ATOM 0 HD22 ASN 1 43 -1.650 4.840 -7.402 1.00 0.00 H new ATOM 572 N TYR 1 44 -1.505 0.775 -3.750 1.00 0.00 N ATOM 573 CA TYR 1 44 -1.039 -0.534 -4.181 1.00 0.00 C ATOM 574 C TYR 1 44 -0.745 -1.405 -2.959 1.00 0.00 C ATOM 575 O TYR 1 44 0.105 -1.067 -2.135 1.00 0.00 O ATOM 576 CB TYR 1 44 0.201 -0.389 -5.079 1.00 0.00 C ATOM 577 CG TYR 1 44 1.467 -0.992 -4.507 1.00 0.00 C ATOM 578 CD1 TYR 1 44 1.621 -2.369 -4.417 1.00 0.00 C ATOM 579 CD2 TYR 1 44 2.501 -0.183 -4.057 1.00 0.00 C ATOM 580 CE1 TYR 1 44 2.770 -2.924 -3.893 1.00 0.00 C ATOM 581 CE2 TYR 1 44 3.656 -0.730 -3.532 1.00 0.00 C ATOM 582 CZ TYR 1 44 3.786 -2.101 -3.452 1.00 0.00 C ATOM 583 OH TYR 1 44 4.934 -2.650 -2.929 1.00 0.00 O ATOM 0 H TYR 1 44 -1.264 1.007 -2.786 1.00 0.00 H new ATOM 0 HA TYR 1 44 -1.818 -1.021 -4.768 1.00 0.00 H new ATOM 0 HB2 TYR 1 44 -0.006 -0.857 -6.041 1.00 0.00 H new ATOM 0 HB3 TYR 1 44 0.373 0.670 -5.271 1.00 0.00 H new ATOM 0 HD1 TYR 1 44 0.828 -3.016 -4.763 1.00 0.00 H new ATOM 0 HD2 TYR 1 44 2.401 0.891 -4.118 1.00 0.00 H new ATOM 0 HE1 TYR 1 44 2.874 -3.997 -3.828 1.00 0.00 H new ATOM 0 HE2 TYR 1 44 4.453 -0.088 -3.186 1.00 0.00 H new ATOM 0 HH TYR 1 44 5.549 -1.934 -2.667 1.00 0.00 H new ATOM 593 N GLY 1 45 -1.457 -2.521 -2.843 1.00 0.00 N ATOM 594 CA GLY 1 45 -1.258 -3.411 -1.713 1.00 0.00 C ATOM 595 C GLY 1 45 -2.543 -4.084 -1.262 1.00 0.00 C ATOM 596 O GLY 1 45 -3.636 -3.690 -1.668 1.00 0.00 O ATOM 0 H GLY 1 45 -2.167 -2.825 -3.509 1.00 0.00 H new ATOM 0 HA2 GLY 1 45 -0.528 -4.175 -1.982 1.00 0.00 H new ATOM 0 HA3 GLY 1 45 -0.837 -2.846 -0.881 1.00 0.00 H new ATOM 600 N GLU 1 46 -2.404 -5.106 -0.423 1.00 0.00 N ATOM 601 CA GLU 1 46 -3.551 -5.852 0.088 1.00 0.00 C ATOM 602 C GLU 1 46 -4.520 -4.952 0.849 1.00 0.00 C ATOM 603 O GLU 1 46 -5.734 -5.028 0.662 1.00 0.00 O ATOM 604 CB GLU 1 46 -3.068 -6.963 1.020 1.00 0.00 C ATOM 605 CG GLU 1 46 -2.689 -8.247 0.302 1.00 0.00 C ATOM 606 CD GLU 1 46 -1.701 -8.017 -0.824 1.00 0.00 C ATOM 607 OE1 GLU 1 46 -0.564 -7.585 -0.538 1.00 0.00 O ATOM 608 OE2 GLU 1 46 -2.062 -8.270 -1.993 1.00 0.00 O ATOM 0 H GLU 1 46 -1.503 -5.439 -0.080 1.00 0.00 H new ATOM 0 HA GLU 1 46 -4.077 -6.274 -0.768 1.00 0.00 H new ATOM 0 HB2 GLU 1 46 -2.205 -6.604 1.581 1.00 0.00 H new ATOM 0 HB3 GLU 1 46 -3.852 -7.182 1.745 1.00 0.00 H new ATOM 0 HG2 GLU 1 46 -2.260 -8.947 1.019 1.00 0.00 H new ATOM 0 HG3 GLU 1 46 -3.589 -8.713 -0.099 1.00 0.00 H new ATOM 615 N CYS 1 47 -3.972 -4.117 1.720 1.00 0.00 N ATOM 616 CA CYS 1 47 -4.776 -3.214 2.535 1.00 0.00 C ATOM 617 C CYS 1 47 -5.382 -2.084 1.705 1.00 0.00 C ATOM 618 O CYS 1 47 -6.308 -1.410 2.152 1.00 0.00 O ATOM 619 CB CYS 1 47 -3.914 -2.630 3.651 1.00 0.00 C ATOM 620 SG CYS 1 47 -3.923 -3.608 5.183 1.00 0.00 S ATOM 0 H CYS 1 47 -2.967 -4.045 1.882 1.00 0.00 H new ATOM 0 HA CYS 1 47 -5.599 -3.789 2.959 1.00 0.00 H new ATOM 0 HB2 CYS 1 47 -2.888 -2.542 3.295 1.00 0.00 H new ATOM 0 HB3 CYS 1 47 -4.262 -1.621 3.874 1.00 0.00 H new ATOM 625 N CYS 1 48 -4.847 -1.862 0.511 1.00 0.00 N ATOM 626 CA CYS 1 48 -5.332 -0.795 -0.347 1.00 0.00 C ATOM 627 C CYS 1 48 -6.746 -1.055 -0.859 1.00 0.00 C ATOM 628 O CYS 1 48 -7.034 -2.100 -1.442 1.00 0.00 O ATOM 629 CB CYS 1 48 -4.384 -0.607 -1.532 1.00 0.00 C ATOM 630 SG CYS 1 48 -4.941 0.643 -2.731 1.00 0.00 S ATOM 0 H CYS 1 48 -4.079 -2.406 0.118 1.00 0.00 H new ATOM 0 HA CYS 1 48 -5.364 0.112 0.256 1.00 0.00 H new ATOM 0 HB2 CYS 1 48 -3.401 -0.323 -1.157 1.00 0.00 H new ATOM 0 HB3 CYS 1 48 -4.266 -1.561 -2.045 1.00 0.00 H new ATOM 635 N ASP 1 49 -7.615 -0.068 -0.648 1.00 0.00 N ATOM 636 CA ASP 1 49 -9.001 -0.138 -1.090 1.00 0.00 C ATOM 637 C ASP 1 49 -9.557 1.269 -1.301 1.00 0.00 C ATOM 638 O ASP 1 49 -9.768 2.012 -0.342 1.00 0.00 O ATOM 639 CB ASP 1 49 -9.853 -0.896 -0.070 1.00 0.00 C ATOM 640 CG ASP 1 49 -10.888 -1.786 -0.730 1.00 0.00 C ATOM 641 OD1 ASP 1 49 -10.540 -2.476 -1.711 1.00 0.00 O ATOM 642 OD2 ASP 1 49 -12.047 -1.793 -0.264 1.00 0.00 O ATOM 0 H ASP 1 49 -7.376 0.799 -0.167 1.00 0.00 H new ATOM 0 HA ASP 1 49 -9.036 -0.677 -2.037 1.00 0.00 H new ATOM 0 HB2 ASP 1 49 -9.205 -1.504 0.561 1.00 0.00 H new ATOM 0 HB3 ASP 1 49 -10.355 -0.182 0.583 1.00 0.00 H new ATOM 647 N GLN 1 50 -9.780 1.631 -2.561 1.00 0.00 N ATOM 648 CA GLN 1 50 -10.302 2.953 -2.901 1.00 0.00 C ATOM 649 C GLN 1 50 -9.309 4.047 -2.510 1.00 0.00 C ATOM 650 O GLN 1 50 -9.687 5.073 -1.943 1.00 0.00 O ATOM 651 CB GLN 1 50 -11.648 3.191 -2.209 1.00 0.00 C ATOM 652 CG GLN 1 50 -12.844 2.778 -3.049 1.00 0.00 C ATOM 653 CD GLN 1 50 -14.147 3.358 -2.534 1.00 0.00 C ATOM 654 OE1 GLN 1 50 -14.252 4.562 -2.297 1.00 0.00 O ATOM 655 NE2 GLN 1 50 -15.147 2.503 -2.359 1.00 0.00 N ATOM 0 H GLN 1 50 -9.608 1.027 -3.365 1.00 0.00 H new ATOM 0 HA GLN 1 50 -10.449 2.991 -3.980 1.00 0.00 H new ATOM 0 HB2 GLN 1 50 -11.667 2.639 -1.269 1.00 0.00 H new ATOM 0 HB3 GLN 1 50 -11.737 4.248 -1.960 1.00 0.00 H new ATOM 0 HG2 GLN 1 50 -12.689 3.101 -4.079 1.00 0.00 H new ATOM 0 HG3 GLN 1 50 -12.915 1.690 -3.063 1.00 0.00 H new ATOM 0 HE21 GLN 1 50 -15.015 1.514 -2.569 1.00 0.00 H new ATOM 0 HE22 GLN 1 50 -16.048 2.835 -2.015 1.00 0.00 H new ATOM 664 N CYS 1 51 -8.036 3.815 -2.815 1.00 0.00 N ATOM 665 CA CYS 1 51 -6.978 4.772 -2.495 1.00 0.00 C ATOM 666 C CYS 1 51 -6.904 5.027 -0.989 1.00 0.00 C ATOM 667 O CYS 1 51 -6.350 6.034 -0.547 1.00 0.00 O ATOM 668 CB CYS 1 51 -7.193 6.090 -3.242 1.00 0.00 C ATOM 669 SG CYS 1 51 -6.093 6.312 -4.679 1.00 0.00 S ATOM 0 H CYS 1 51 -7.710 2.970 -3.285 1.00 0.00 H new ATOM 0 HA CYS 1 51 -6.031 4.338 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS 1 51 -8.229 6.141 -3.578 1.00 0.00 H new ATOM 0 HB3 CYS 1 51 -7.041 6.918 -2.549 1.00 0.00 H new ATOM 674 N ARG 1 52 -7.457 4.103 -0.205 1.00 0.00 N ATOM 675 CA ARG 1 52 -7.446 4.221 1.249 1.00 0.00 C ATOM 676 C ARG 1 52 -7.250 2.851 1.893 1.00 0.00 C ATOM 677 O ARG 1 52 -7.866 1.869 1.479 1.00 0.00 O ATOM 678 CB ARG 1 52 -8.750 4.855 1.743 1.00 0.00 C ATOM 679 CG ARG 1 52 -8.538 6.105 2.580 1.00 0.00 C ATOM 680 CD ARG 1 52 -8.458 5.777 4.062 1.00 0.00 C ATOM 681 NE ARG 1 52 -8.766 6.935 4.897 1.00 0.00 N ATOM 682 CZ ARG 1 52 -10.001 7.364 5.143 1.00 0.00 C ATOM 683 NH1 ARG 1 52 -11.047 6.735 4.621 1.00 0.00 N ATOM 684 NH2 ARG 1 52 -10.193 8.426 5.914 1.00 0.00 N ATOM 0 H ARG 1 52 -7.919 3.263 -0.555 1.00 0.00 H new ATOM 0 HA ARG 1 52 -6.614 4.864 1.536 1.00 0.00 H new ATOM 0 HB2 ARG 1 52 -9.372 5.104 0.883 1.00 0.00 H new ATOM 0 HB3 ARG 1 52 -9.300 4.122 2.333 1.00 0.00 H new ATOM 0 HG2 ARG 1 52 -7.620 6.603 2.267 1.00 0.00 H new ATOM 0 HG3 ARG 1 52 -9.356 6.804 2.405 1.00 0.00 H new ATOM 0 HD2 ARG 1 52 -9.153 4.969 4.292 1.00 0.00 H new ATOM 0 HD3 ARG 1 52 -7.458 5.415 4.299 1.00 0.00 H new ATOM 0 HE ARG 1 52 -7.988 7.445 5.316 1.00 0.00 H new ATOM 0 HH11 ARG 1 52 -10.906 5.918 4.027 1.00 0.00 H new ATOM 0 HH12 ARG 1 52 -11.991 7.069 4.814 1.00 0.00 H new ATOM 0 HH21 ARG 1 52 -9.394 8.914 6.318 1.00 0.00 H new ATOM 0 HH22 ARG 1 52 -11.140 8.755 6.103 1.00 0.00 H new ATOM 698 N PHE 1 53 -6.384 2.787 2.901 1.00 0.00 N ATOM 699 CA PHE 1 53 -6.109 1.528 3.587 1.00 0.00 C ATOM 700 C PHE 1 53 -7.377 0.929 4.169 1.00 0.00 C ATOM 701 O PHE 1 53 -8.279 1.647 4.600 1.00 0.00 O ATOM 702 CB PHE 1 53 -5.079 1.728 4.703 1.00 0.00 C ATOM 703 CG PHE 1 53 -3.674 1.896 4.202 1.00 0.00 C ATOM 704 CD1 PHE 1 53 -3.237 1.205 3.083 1.00 0.00 C ATOM 705 CD2 PHE 1 53 -2.791 2.745 4.848 1.00 0.00 C ATOM 706 CE1 PHE 1 53 -1.949 1.358 2.618 1.00 0.00 C ATOM 707 CE2 PHE 1 53 -1.498 2.902 4.387 1.00 0.00 C ATOM 708 CZ PHE 1 53 -1.076 2.208 3.269 1.00 0.00 C ATOM 0 H PHE 1 53 -5.863 3.588 3.259 1.00 0.00 H new ATOM 0 HA PHE 1 53 -5.704 0.838 2.847 1.00 0.00 H new ATOM 0 HB2 PHE 1 53 -5.355 2.606 5.287 1.00 0.00 H new ATOM 0 HB3 PHE 1 53 -5.115 0.872 5.377 1.00 0.00 H new ATOM 0 HD1 PHE 1 53 -3.914 0.539 2.569 1.00 0.00 H new ATOM 0 HD2 PHE 1 53 -3.117 3.290 5.722 1.00 0.00 H new ATOM 0 HE1 PHE 1 53 -1.622 0.813 1.745 1.00 0.00 H new ATOM 0 HE2 PHE 1 53 -0.818 3.566 4.900 1.00 0.00 H new ATOM 0 HZ PHE 1 53 -0.066 2.330 2.905 1.00 0.00 H new ATOM 718 N LYS 1 54 -7.433 -0.395 4.187 1.00 0.00 N ATOM 719 CA LYS 1 54 -8.586 -1.096 4.729 1.00 0.00 C ATOM 720 C LYS 1 54 -8.627 -0.936 6.243 1.00 0.00 C ATOM 721 O LYS 1 54 -7.792 -1.489 6.954 1.00 0.00 O ATOM 722 CB LYS 1 54 -8.535 -2.578 4.355 1.00 0.00 C ATOM 723 CG LYS 1 54 -9.363 -2.923 3.128 1.00 0.00 C ATOM 724 CD LYS 1 54 -8.657 -3.941 2.246 1.00 0.00 C ATOM 725 CE LYS 1 54 -9.269 -3.992 0.856 1.00 0.00 C ATOM 726 NZ LYS 1 54 -9.349 -5.385 0.334 1.00 0.00 N ATOM 0 H LYS 1 54 -6.695 -1.004 3.833 1.00 0.00 H new ATOM 0 HA LYS 1 54 -9.491 -0.664 4.302 1.00 0.00 H new ATOM 0 HB2 LYS 1 54 -7.498 -2.864 4.176 1.00 0.00 H new ATOM 0 HB3 LYS 1 54 -8.888 -3.170 5.200 1.00 0.00 H new ATOM 0 HG2 LYS 1 54 -10.330 -3.319 3.440 1.00 0.00 H new ATOM 0 HG3 LYS 1 54 -9.559 -2.017 2.554 1.00 0.00 H new ATOM 0 HD2 LYS 1 54 -7.600 -3.687 2.170 1.00 0.00 H new ATOM 0 HD3 LYS 1 54 -8.716 -4.927 2.707 1.00 0.00 H new ATOM 0 HE2 LYS 1 54 -10.268 -3.557 0.883 1.00 0.00 H new ATOM 0 HE3 LYS 1 54 -8.674 -3.383 0.175 1.00 0.00 H new ATOM 0 HZ1 LYS 1 54 -9.772 -5.376 -0.616 1.00 0.00 H new ATOM 0 HZ2 LYS 1 54 -8.393 -5.792 0.284 1.00 0.00 H new ATOM 0 HZ3 LYS 1 54 -9.938 -5.961 0.970 1.00 0.00 H new ATOM 740 N LYS 1 55 -9.599 -0.166 6.729 1.00 0.00 N ATOM 741 CA LYS 1 55 -9.749 0.080 8.162 1.00 0.00 C ATOM 742 C LYS 1 55 -9.380 -1.153 8.978 1.00 0.00 C ATOM 743 O LYS 1 55 -9.890 -2.250 8.729 1.00 0.00 O ATOM 744 CB LYS 1 55 -11.184 0.504 8.479 1.00 0.00 C ATOM 745 CG LYS 1 55 -11.403 0.866 9.939 1.00 0.00 C ATOM 746 CD LYS 1 55 -11.135 2.340 10.194 1.00 0.00 C ATOM 747 CE LYS 1 55 -11.551 2.748 11.598 1.00 0.00 C ATOM 748 NZ LYS 1 55 -10.395 2.768 12.536 1.00 0.00 N ATOM 0 H LYS 1 55 -10.297 0.300 6.149 1.00 0.00 H new ATOM 0 HA LYS 1 55 -9.067 0.885 8.435 1.00 0.00 H new ATOM 0 HB2 LYS 1 55 -11.447 1.360 7.858 1.00 0.00 H new ATOM 0 HB3 LYS 1 55 -11.861 -0.306 8.209 1.00 0.00 H new ATOM 0 HG2 LYS 1 55 -12.427 0.627 10.224 1.00 0.00 H new ATOM 0 HG3 LYS 1 55 -10.748 0.262 10.567 1.00 0.00 H new ATOM 0 HD2 LYS 1 55 -10.074 2.548 10.053 1.00 0.00 H new ATOM 0 HD3 LYS 1 55 -11.677 2.941 9.464 1.00 0.00 H new ATOM 0 HE2 LYS 1 55 -12.011 3.736 11.568 1.00 0.00 H new ATOM 0 HE3 LYS 1 55 -12.307 2.056 11.968 1.00 0.00 H new ATOM 0 HZ1 LYS 1 55 -10.721 3.051 13.482 1.00 0.00 H new ATOM 0 HZ2 LYS 1 55 -9.971 1.820 12.585 1.00 0.00 H new ATOM 0 HZ3 LYS 1 55 -9.684 3.448 12.197 1.00 0.00 H new ATOM 762 N ALA 1 56 -8.481 -0.971 9.944 1.00 0.00 N ATOM 763 CA ALA 1 56 -8.039 -2.072 10.788 1.00 0.00 C ATOM 764 C ALA 1 56 -9.204 -2.980 11.133 1.00 0.00 C ATOM 765 O ALA 1 56 -10.278 -2.514 11.513 1.00 0.00 O ATOM 766 CB ALA 1 56 -7.388 -1.562 12.058 1.00 0.00 C ATOM 0 H ALA 1 56 -8.047 -0.073 10.159 1.00 0.00 H new ATOM 0 HA ALA 1 56 -7.298 -2.642 10.227 1.00 0.00 H new ATOM 0 HB1 ALA 1 56 -7.068 -2.407 12.668 1.00 0.00 H new ATOM 0 HB2 ALA 1 56 -6.522 -0.951 11.803 1.00 0.00 H new ATOM 0 HB3 ALA 1 56 -8.104 -0.961 12.618 1.00 0.00 H new ATOM 772 N GLY 1 57 -8.995 -4.269 10.969 1.00 0.00 N ATOM 773 CA GLY 1 57 -10.052 -5.220 11.238 1.00 0.00 C ATOM 774 C GLY 1 57 -10.486 -5.927 9.974 1.00 0.00 C ATOM 775 O GLY 1 57 -11.178 -6.944 10.027 1.00 0.00 O ATOM 0 H GLY 1 57 -8.115 -4.678 10.655 1.00 0.00 H new ATOM 0 HA2 GLY 1 57 -9.708 -5.953 11.968 1.00 0.00 H new ATOM 0 HA3 GLY 1 57 -10.904 -4.705 11.681 1.00 0.00 H new ATOM 779 N THR 1 58 -10.061 -5.393 8.829 1.00 0.00 N ATOM 780 CA THR 1 58 -10.386 -5.991 7.545 1.00 0.00 C ATOM 781 C THR 1 58 -9.483 -7.192 7.293 1.00 0.00 C ATOM 782 O THR 1 58 -8.259 -7.059 7.258 1.00 0.00 O ATOM 783 CB THR 1 58 -10.213 -4.973 6.419 1.00 0.00 C ATOM 784 OG1 THR 1 58 -11.037 -3.841 6.631 1.00 0.00 O ATOM 785 CG2 THR 1 58 -10.550 -5.542 5.061 1.00 0.00 C ATOM 0 H THR 1 58 -9.492 -4.549 8.770 1.00 0.00 H new ATOM 0 HA THR 1 58 -11.426 -6.315 7.566 1.00 0.00 H new ATOM 0 HB THR 1 58 -9.160 -4.693 6.433 1.00 0.00 H new ATOM 0 HG1 THR 1 58 -10.657 -3.290 7.347 1.00 0.00 H new ATOM 0 HG21 THR 1 58 -10.409 -4.775 4.300 1.00 0.00 H new ATOM 0 HG22 THR 1 58 -9.897 -6.388 4.849 1.00 0.00 H new ATOM 0 HG23 THR 1 58 -11.588 -5.874 5.053 1.00 0.00 H new ATOM 793 N VAL 1 59 -10.082 -8.364 7.131 1.00 0.00 N ATOM 794 CA VAL 1 59 -9.310 -9.576 6.899 1.00 0.00 C ATOM 795 C VAL 1 59 -8.844 -9.675 5.449 1.00 0.00 C ATOM 796 O VAL 1 59 -9.660 -9.755 4.530 1.00 0.00 O ATOM 797 CB VAL 1 59 -10.119 -10.840 7.255 1.00 0.00 C ATOM 798 CG1 VAL 1 59 -11.360 -10.948 6.381 1.00 0.00 C ATOM 799 CG2 VAL 1 59 -9.255 -12.086 7.121 1.00 0.00 C ATOM 0 H VAL 1 59 -11.093 -8.501 7.156 1.00 0.00 H new ATOM 0 HA VAL 1 59 -8.438 -9.516 7.550 1.00 0.00 H new ATOM 0 HB VAL 1 59 -10.441 -10.759 8.293 1.00 0.00 H new ATOM 0 HG11 VAL 1 59 -11.916 -11.846 6.648 1.00 0.00 H new ATOM 0 HG12 VAL 1 59 -11.990 -10.072 6.534 1.00 0.00 H new ATOM 0 HG13 VAL 1 59 -11.064 -11.003 5.334 1.00 0.00 H new ATOM 0 HG21 VAL 1 59 -9.844 -12.967 7.377 1.00 0.00 H new ATOM 0 HG22 VAL 1 59 -8.899 -12.173 6.095 1.00 0.00 H new ATOM 0 HG23 VAL 1 59 -8.402 -12.012 7.796 1.00 0.00 H new ATOM 809 N CYS 1 60 -7.529 -9.672 5.250 1.00 0.00 N ATOM 810 CA CYS 1 60 -6.964 -9.766 3.906 1.00 0.00 C ATOM 811 C CYS 1 60 -6.465 -11.178 3.601 1.00 0.00 C ATOM 812 O CYS 1 60 -6.380 -11.576 2.439 1.00 0.00 O ATOM 813 CB CYS 1 60 -5.810 -8.779 3.734 1.00 0.00 C ATOM 814 SG CYS 1 60 -6.177 -7.088 4.293 1.00 0.00 S ATOM 0 H CYS 1 60 -6.838 -9.606 5.997 1.00 0.00 H new ATOM 0 HA CYS 1 60 -7.763 -9.520 3.207 1.00 0.00 H new ATOM 0 HB2 CYS 1 60 -4.945 -9.151 4.284 1.00 0.00 H new ATOM 0 HB3 CYS 1 60 -5.529 -8.748 2.681 1.00 0.00 H new ATOM 819 N ARG 1 61 -6.118 -11.925 4.646 1.00 0.00 N ATOM 820 CA ARG 1 61 -5.607 -13.285 4.476 1.00 0.00 C ATOM 821 C ARG 1 61 -6.044 -14.194 5.623 1.00 0.00 C ATOM 822 O ARG 1 61 -6.770 -13.776 6.525 1.00 0.00 O ATOM 823 CB ARG 1 61 -4.076 -13.270 4.378 1.00 0.00 C ATOM 824 CG ARG 1 61 -3.534 -14.033 3.177 1.00 0.00 C ATOM 825 CD ARG 1 61 -2.164 -14.652 3.449 1.00 0.00 C ATOM 826 NE ARG 1 61 -1.368 -13.888 4.414 1.00 0.00 N ATOM 827 CZ ARG 1 61 -0.980 -12.628 4.229 1.00 0.00 C ATOM 828 NH1 ARG 1 61 -1.270 -11.991 3.102 1.00 0.00 N ATOM 829 NH2 ARG 1 61 -0.285 -12.007 5.173 1.00 0.00 N ATOM 0 H ARG 1 61 -6.180 -11.615 5.616 1.00 0.00 H new ATOM 0 HA ARG 1 61 -6.025 -13.682 3.551 1.00 0.00 H new ATOM 0 HB2 ARG 1 61 -3.734 -12.236 4.326 1.00 0.00 H new ATOM 0 HB3 ARG 1 61 -3.658 -13.698 5.289 1.00 0.00 H new ATOM 0 HG2 ARG 1 61 -4.237 -14.820 2.903 1.00 0.00 H new ATOM 0 HG3 ARG 1 61 -3.462 -13.358 2.324 1.00 0.00 H new ATOM 0 HD2 ARG 1 61 -2.299 -15.668 3.821 1.00 0.00 H new ATOM 0 HD3 ARG 1 61 -1.613 -14.727 2.511 1.00 0.00 H new ATOM 0 HE ARG 1 61 -1.094 -14.350 5.281 1.00 0.00 H new ATOM 0 HH11 ARG 1 61 -1.795 -12.467 2.368 1.00 0.00 H new ATOM 0 HH12 ARG 1 61 -0.968 -11.026 2.970 1.00 0.00 H new ATOM 0 HH21 ARG 1 61 -0.049 -12.495 6.037 1.00 0.00 H new ATOM 0 HH22 ARG 1 61 0.014 -11.042 5.035 1.00 0.00 H new ATOM 843 N ILE 1 62 -5.588 -15.442 5.578 1.00 0.00 N ATOM 844 CA ILE 1 62 -5.914 -16.420 6.605 1.00 0.00 C ATOM 845 C ILE 1 62 -5.229 -17.749 6.314 1.00 0.00 C ATOM 846 O ILE 1 62 -5.250 -18.239 5.185 1.00 0.00 O ATOM 847 CB ILE 1 62 -7.436 -16.638 6.726 1.00 0.00 C ATOM 848 CG1 ILE 1 62 -7.748 -17.768 7.712 1.00 0.00 C ATOM 849 CG2 ILE 1 62 -8.040 -16.935 5.364 1.00 0.00 C ATOM 850 CD1 ILE 1 62 -7.234 -17.509 9.112 1.00 0.00 C ATOM 0 H ILE 1 62 -4.988 -15.800 4.835 1.00 0.00 H new ATOM 0 HA ILE 1 62 -5.551 -16.024 7.553 1.00 0.00 H new ATOM 0 HB ILE 1 62 -7.883 -15.721 7.110 1.00 0.00 H new ATOM 0 HG12 ILE 1 62 -8.827 -17.917 7.752 1.00 0.00 H new ATOM 0 HG13 ILE 1 62 -7.312 -18.695 7.339 1.00 0.00 H new ATOM 0 HG21 ILE 1 62 -9.114 -17.086 5.468 1.00 0.00 H new ATOM 0 HG22 ILE 1 62 -7.855 -16.096 4.693 1.00 0.00 H new ATOM 0 HG23 ILE 1 62 -7.585 -17.836 4.953 1.00 0.00 H new ATOM 0 HD11 ILE 1 62 -7.491 -18.350 9.755 1.00 0.00 H new ATOM 0 HD12 ILE 1 62 -6.151 -17.390 9.086 1.00 0.00 H new ATOM 0 HD13 ILE 1 62 -7.689 -16.600 9.504 1.00 0.00 H new ATOM 862 N ALA 1 63 -4.616 -18.320 7.340 1.00 0.00 N ATOM 863 CA ALA 1 63 -3.914 -19.589 7.203 1.00 0.00 C ATOM 864 C ALA 1 63 -4.854 -20.691 6.730 1.00 0.00 C ATOM 865 O ALA 1 63 -4.845 -21.066 5.558 1.00 0.00 O ATOM 866 CB ALA 1 63 -3.247 -19.973 8.517 1.00 0.00 C ATOM 0 H ALA 1 63 -4.590 -17.924 8.280 1.00 0.00 H new ATOM 0 HA ALA 1 63 -3.140 -19.467 6.446 1.00 0.00 H new ATOM 0 HB1 ALA 1 63 -2.727 -20.923 8.397 1.00 0.00 H new ATOM 0 HB2 ALA 1 63 -2.531 -19.201 8.801 1.00 0.00 H new ATOM 0 HB3 ALA 1 63 -4.004 -20.069 9.295 1.00 0.00 H new ATOM 872 N ARG 1 64 -5.666 -21.206 7.645 1.00 0.00 N ATOM 873 CA ARG 1 64 -6.612 -22.266 7.310 1.00 0.00 C ATOM 874 C ARG 1 64 -7.518 -22.593 8.491 1.00 0.00 C ATOM 875 O ARG 1 64 -7.414 -23.663 9.091 1.00 0.00 O ATOM 876 CB ARG 1 64 -5.862 -23.521 6.863 1.00 0.00 C ATOM 877 CG ARG 1 64 -6.737 -24.522 6.126 1.00 0.00 C ATOM 878 CD ARG 1 64 -7.352 -25.532 7.081 1.00 0.00 C ATOM 879 NE ARG 1 64 -7.581 -26.824 6.438 1.00 0.00 N ATOM 880 CZ ARG 1 64 -8.404 -27.755 6.916 1.00 0.00 C ATOM 881 NH1 ARG 1 64 -9.078 -27.541 8.040 1.00 0.00 N ATOM 882 NH2 ARG 1 64 -8.553 -28.903 6.269 1.00 0.00 N ATOM 0 H ARG 1 64 -5.690 -20.909 8.621 1.00 0.00 H new ATOM 0 HA ARG 1 64 -7.238 -21.910 6.491 1.00 0.00 H new ATOM 0 HB2 ARG 1 64 -5.035 -23.229 6.216 1.00 0.00 H new ATOM 0 HB3 ARG 1 64 -5.427 -24.005 7.737 1.00 0.00 H new ATOM 0 HG2 ARG 1 64 -7.528 -23.993 5.594 1.00 0.00 H new ATOM 0 HG3 ARG 1 64 -6.143 -25.044 5.376 1.00 0.00 H new ATOM 0 HD2 ARG 1 64 -6.694 -25.666 7.940 1.00 0.00 H new ATOM 0 HD3 ARG 1 64 -8.297 -25.143 7.461 1.00 0.00 H new ATOM 0 HE ARG 1 64 -7.081 -27.024 5.572 1.00 0.00 H new ATOM 0 HH11 ARG 1 64 -8.967 -26.660 8.542 1.00 0.00 H new ATOM 0 HH12 ARG 1 64 -9.707 -28.258 8.402 1.00 0.00 H new ATOM 0 HH21 ARG 1 64 -8.037 -29.072 5.406 1.00 0.00 H new ATOM 0 HH22 ARG 1 64 -9.183 -29.617 6.635 1.00 0.00 H new ATOM 896 N GLY 1 65 -8.411 -21.667 8.816 1.00 0.00 N ATOM 897 CA GLY 1 65 -9.325 -21.877 9.921 1.00 0.00 C ATOM 898 C GLY 1 65 -9.679 -20.589 10.634 1.00 0.00 C ATOM 899 O GLY 1 65 -10.335 -19.715 10.067 1.00 0.00 O ATOM 0 H GLY 1 65 -8.518 -20.775 8.334 1.00 0.00 H new ATOM 0 HA2 GLY 1 65 -10.237 -22.345 9.550 1.00 0.00 H new ATOM 0 HA3 GLY 1 65 -8.877 -22.571 10.632 1.00 0.00 H new ATOM 903 N ASP 1 66 -9.242 -20.473 11.882 1.00 0.00 N ATOM 904 CA ASP 1 66 -9.510 -19.284 12.681 1.00 0.00 C ATOM 905 C ASP 1 66 -8.688 -19.303 13.965 1.00 0.00 C ATOM 906 O ASP 1 66 -9.162 -19.739 15.014 1.00 0.00 O ATOM 907 CB ASP 1 66 -11.002 -19.189 13.011 1.00 0.00 C ATOM 908 CG ASP 1 66 -11.707 -18.117 12.203 1.00 0.00 C ATOM 909 OD1 ASP 1 66 -11.126 -17.648 11.202 1.00 0.00 O ATOM 910 OD2 ASP 1 66 -12.842 -17.747 12.571 1.00 0.00 O ATOM 0 H ASP 1 66 -8.699 -21.190 12.364 1.00 0.00 H new ATOM 0 HA ASP 1 66 -9.223 -18.408 12.099 1.00 0.00 H new ATOM 0 HB2 ASP 1 66 -11.475 -20.153 12.822 1.00 0.00 H new ATOM 0 HB3 ASP 1 66 -11.123 -18.978 14.073 1.00 0.00 H new ATOM 915 N TRP 1 67 -7.451 -18.835 13.867 1.00 0.00 N ATOM 916 CA TRP 1 67 -6.546 -18.799 15.011 1.00 0.00 C ATOM 917 C TRP 1 67 -6.109 -17.370 15.301 1.00 0.00 C ATOM 918 O TRP 1 67 -6.489 -16.778 16.311 1.00 0.00 O ATOM 919 CB TRP 1 67 -5.316 -19.674 14.737 1.00 0.00 C ATOM 920 CG TRP 1 67 -5.264 -20.204 13.336 1.00 0.00 C ATOM 921 CD1 TRP 1 67 -5.012 -19.497 12.194 1.00 0.00 C ATOM 922 CD2 TRP 1 67 -5.481 -21.556 12.930 1.00 0.00 C ATOM 923 NE1 TRP 1 67 -5.066 -20.328 11.106 1.00 0.00 N ATOM 924 CE2 TRP 1 67 -5.348 -21.599 11.531 1.00 0.00 C ATOM 925 CE3 TRP 1 67 -5.773 -22.733 13.616 1.00 0.00 C ATOM 926 CZ2 TRP 1 67 -5.499 -22.775 10.805 1.00 0.00 C ATOM 927 CZ3 TRP 1 67 -5.923 -23.904 12.896 1.00 0.00 C ATOM 928 CH2 TRP 1 67 -5.786 -23.917 11.503 1.00 0.00 C ATOM 0 H TRP 1 67 -7.048 -18.473 13.003 1.00 0.00 H new ATOM 0 HA TRP 1 67 -7.075 -19.187 15.882 1.00 0.00 H new ATOM 0 HB2 TRP 1 67 -4.415 -19.093 14.931 1.00 0.00 H new ATOM 0 HB3 TRP 1 67 -5.312 -20.511 15.435 1.00 0.00 H new ATOM 0 HD1 TRP 1 67 -4.801 -18.438 12.155 1.00 0.00 H new ATOM 0 HE1 TRP 1 67 -4.920 -20.046 10.137 1.00 0.00 H new ATOM 0 HE3 TRP 1 67 -5.880 -22.731 14.691 1.00 0.00 H new ATOM 0 HZ2 TRP 1 67 -5.394 -22.787 9.730 1.00 0.00 H new ATOM 0 HZ3 TRP 1 67 -6.149 -24.823 13.417 1.00 0.00 H new ATOM 0 HH2 TRP 1 67 -5.909 -24.847 10.968 1.00 0.00 H new ATOM 939 N ASN 1 68 -5.311 -16.828 14.395 1.00 0.00 N ATOM 940 CA ASN 1 68 -4.811 -15.464 14.522 1.00 0.00 C ATOM 941 C ASN 1 68 -5.432 -14.570 13.462 1.00 0.00 C ATOM 942 O ASN 1 68 -5.688 -13.390 13.701 1.00 0.00 O ATOM 943 CB ASN 1 68 -3.293 -15.428 14.374 1.00 0.00 C ATOM 944 CG ASN 1 68 -2.607 -16.612 15.027 1.00 0.00 C ATOM 945 OD1 ASN 1 68 -2.651 -17.762 14.363 1.00 0.00 O flip ATOM 946 ND2 ASN 1 68 -2.044 -16.496 16.116 1.00 0.00 N flip ATOM 0 H ASN 1 68 -4.992 -17.314 13.557 1.00 0.00 H new ATOM 0 HA ASN 1 68 -5.084 -15.101 15.513 1.00 0.00 H new ATOM 0 HB2 ASN 1 68 -3.037 -15.405 13.315 1.00 0.00 H new ATOM 0 HB3 ASN 1 68 -2.912 -14.506 14.814 1.00 0.00 H new ATOM 0 HD21 ASN 1 68 -2.034 -15.594 16.592 1.00 0.00 H new ATOM 0 HD22 ASN 1 68 -1.587 -17.302 16.542 1.00 0.00 H new ATOM 953 N ASP 1 69 -5.670 -15.144 12.287 1.00 0.00 N ATOM 954 CA ASP 1 69 -6.260 -14.408 11.180 1.00 0.00 C ATOM 955 C ASP 1 69 -5.314 -13.349 10.647 1.00 0.00 C ATOM 956 O ASP 1 69 -4.298 -13.028 11.264 1.00 0.00 O ATOM 957 CB ASP 1 69 -7.543 -13.724 11.625 1.00 0.00 C ATOM 958 CG ASP 1 69 -8.485 -14.663 12.353 1.00 0.00 C ATOM 959 OD1 ASP 1 69 -8.265 -14.908 13.558 1.00 0.00 O ATOM 960 OD2 ASP 1 69 -9.442 -15.153 11.718 1.00 0.00 O ATOM 0 H ASP 1 69 -5.462 -16.121 12.079 1.00 0.00 H new ATOM 0 HA ASP 1 69 -6.469 -15.130 10.390 1.00 0.00 H new ATOM 0 HB2 ASP 1 69 -7.296 -12.886 12.277 1.00 0.00 H new ATOM 0 HB3 ASP 1 69 -8.051 -13.311 10.753 1.00 0.00 H new ATOM 965 N ASP 1 70 -5.686 -12.785 9.509 1.00 0.00 N ATOM 966 CA ASP 1 70 -4.914 -11.728 8.889 1.00 0.00 C ATOM 967 C ASP 1 70 -5.777 -10.490 8.787 1.00 0.00 C ATOM 968 O ASP 1 70 -6.821 -10.512 8.142 1.00 0.00 O ATOM 969 CB ASP 1 70 -4.420 -12.147 7.508 1.00 0.00 C ATOM 970 CG ASP 1 70 -3.482 -11.124 6.903 1.00 0.00 C ATOM 971 OD1 ASP 1 70 -3.590 -9.935 7.268 1.00 0.00 O ATOM 972 OD2 ASP 1 70 -2.642 -11.508 6.065 1.00 0.00 O ATOM 0 H ASP 1 70 -6.527 -13.047 8.994 1.00 0.00 H new ATOM 0 HA ASP 1 70 -4.037 -11.519 9.502 1.00 0.00 H new ATOM 0 HB2 ASP 1 70 -3.909 -13.107 7.582 1.00 0.00 H new ATOM 0 HB3 ASP 1 70 -5.274 -12.291 6.846 1.00 0.00 H new ATOM 977 N TYR 1 71 -5.368 -9.426 9.460 1.00 0.00 N ATOM 978 CA TYR 1 71 -6.158 -8.210 9.465 1.00 0.00 C ATOM 979 C TYR 1 71 -5.342 -6.960 9.208 1.00 0.00 C ATOM 980 O TYR 1 71 -4.204 -6.832 9.657 1.00 0.00 O ATOM 981 CB TYR 1 71 -6.858 -8.077 10.805 1.00 0.00 C ATOM 982 CG TYR 1 71 -8.018 -9.017 10.956 1.00 0.00 C ATOM 983 CD1 TYR 1 71 -9.205 -8.758 10.303 1.00 0.00 C ATOM 984 CD2 TYR 1 71 -7.929 -10.154 11.746 1.00 0.00 C ATOM 985 CE1 TYR 1 71 -10.285 -9.598 10.426 1.00 0.00 C ATOM 986 CE2 TYR 1 71 -9.002 -11.007 11.881 1.00 0.00 C ATOM 987 CZ TYR 1 71 -10.184 -10.726 11.219 1.00 0.00 C ATOM 988 OH TYR 1 71 -11.261 -11.572 11.349 1.00 0.00 O ATOM 0 H TYR 1 71 -4.505 -9.381 10.002 1.00 0.00 H new ATOM 0 HA TYR 1 71 -6.874 -8.296 8.648 1.00 0.00 H new ATOM 0 HB2 TYR 1 71 -6.140 -8.263 11.604 1.00 0.00 H new ATOM 0 HB3 TYR 1 71 -7.210 -7.052 10.925 1.00 0.00 H new ATOM 0 HD1 TYR 1 71 -9.287 -7.878 9.683 1.00 0.00 H new ATOM 0 HD2 TYR 1 71 -7.006 -10.373 12.262 1.00 0.00 H new ATOM 0 HE1 TYR 1 71 -11.206 -9.379 9.907 1.00 0.00 H new ATOM 0 HE2 TYR 1 71 -8.921 -11.889 12.499 1.00 0.00 H new ATOM 0 HH TYR 1 71 -11.023 -12.316 11.940 1.00 0.00 H new ATOM 998 N CYS 1 72 -5.961 -6.029 8.497 1.00 0.00 N ATOM 999 CA CYS 1 72 -5.334 -4.758 8.187 1.00 0.00 C ATOM 1000 C CYS 1 72 -5.174 -3.928 9.455 1.00 0.00 C ATOM 1001 O CYS 1 72 -5.824 -4.198 10.467 1.00 0.00 O ATOM 1002 CB CYS 1 72 -6.174 -3.997 7.165 1.00 0.00 C ATOM 1003 SG CYS 1 72 -5.281 -2.646 6.337 1.00 0.00 S ATOM 0 H CYS 1 72 -6.904 -6.134 8.123 1.00 0.00 H new ATOM 0 HA CYS 1 72 -4.347 -4.946 7.764 1.00 0.00 H new ATOM 0 HB2 CYS 1 72 -6.534 -4.697 6.411 1.00 0.00 H new ATOM 0 HB3 CYS 1 72 -7.052 -3.587 7.664 1.00 0.00 H new ATOM 1008 N THR 1 73 -4.309 -2.921 9.400 1.00 0.00 N ATOM 1009 CA THR 1 73 -4.069 -2.058 10.552 1.00 0.00 C ATOM 1010 C THR 1 73 -4.362 -0.595 10.223 1.00 0.00 C ATOM 1011 O THR 1 73 -4.076 0.297 11.022 1.00 0.00 O ATOM 1012 CB THR 1 73 -2.622 -2.205 11.028 1.00 0.00 C ATOM 1013 OG1 THR 1 73 -1.746 -1.453 10.207 1.00 0.00 O ATOM 1014 CG2 THR 1 73 -2.135 -3.638 11.029 1.00 0.00 C ATOM 0 H THR 1 73 -3.763 -2.682 8.572 1.00 0.00 H new ATOM 0 HA THR 1 73 -4.746 -2.368 11.348 1.00 0.00 H new ATOM 0 HB THR 1 73 -2.616 -1.836 12.054 1.00 0.00 H new ATOM 0 HG1 THR 1 73 -0.826 -1.558 10.528 1.00 0.00 H new ATOM 0 HG21 THR 1 73 -1.103 -3.671 11.377 1.00 0.00 H new ATOM 0 HG22 THR 1 73 -2.761 -4.235 11.693 1.00 0.00 H new ATOM 0 HG23 THR 1 73 -2.190 -4.042 10.018 1.00 0.00 H new ATOM 1022 N GLY 1 74 -4.933 -0.352 9.045 1.00 0.00 N ATOM 1023 CA GLY 1 74 -5.252 1.005 8.637 1.00 0.00 C ATOM 1024 C GLY 1 74 -4.064 1.943 8.737 1.00 0.00 C ATOM 1025 O GLY 1 74 -4.233 3.156 8.860 1.00 0.00 O ATOM 0 H GLY 1 74 -5.180 -1.072 8.366 1.00 0.00 H new ATOM 0 HA2 GLY 1 74 -5.616 0.995 7.609 1.00 0.00 H new ATOM 0 HA3 GLY 1 74 -6.063 1.385 9.258 1.00 0.00 H new ATOM 1029 N LYS 1 75 -2.859 1.382 8.687 1.00 0.00 N ATOM 1030 CA LYS 1 75 -1.642 2.183 8.778 1.00 0.00 C ATOM 1031 C LYS 1 75 -0.628 1.793 7.702 1.00 0.00 C ATOM 1032 O LYS 1 75 0.493 2.302 7.688 1.00 0.00 O ATOM 1033 CB LYS 1 75 -1.010 2.030 10.163 1.00 0.00 C ATOM 1034 CG LYS 1 75 -2.016 2.087 11.303 1.00 0.00 C ATOM 1035 CD LYS 1 75 -1.585 3.068 12.381 1.00 0.00 C ATOM 1036 CE LYS 1 75 -0.838 2.367 13.505 1.00 0.00 C ATOM 1037 NZ LYS 1 75 -1.617 1.227 14.062 1.00 0.00 N ATOM 0 H LYS 1 75 -2.699 0.380 8.584 1.00 0.00 H new ATOM 0 HA LYS 1 75 -1.921 3.224 8.618 1.00 0.00 H new ATOM 0 HB2 LYS 1 75 -0.478 1.080 10.207 1.00 0.00 H new ATOM 0 HB3 LYS 1 75 -0.269 2.817 10.304 1.00 0.00 H new ATOM 0 HG2 LYS 1 75 -2.992 2.379 10.914 1.00 0.00 H new ATOM 0 HG3 LYS 1 75 -2.130 1.094 11.738 1.00 0.00 H new ATOM 0 HD2 LYS 1 75 -0.948 3.836 11.942 1.00 0.00 H new ATOM 0 HD3 LYS 1 75 -2.461 3.574 12.785 1.00 0.00 H new ATOM 0 HE2 LYS 1 75 0.121 2.005 13.133 1.00 0.00 H new ATOM 0 HE3 LYS 1 75 -0.622 3.082 14.299 1.00 0.00 H new ATOM 0 HZ1 LYS 1 75 -1.404 1.123 15.075 1.00 0.00 H new ATOM 0 HZ2 LYS 1 75 -2.634 1.408 13.938 1.00 0.00 H new ATOM 0 HZ3 LYS 1 75 -1.358 0.352 13.562 1.00 0.00 H new ATOM 1051 N SER 1 76 -1.017 0.891 6.804 1.00 0.00 N ATOM 1052 CA SER 1 76 -0.123 0.451 5.738 1.00 0.00 C ATOM 1053 C SER 1 76 -0.858 -0.423 4.726 1.00 0.00 C ATOM 1054 O SER 1 76 -1.999 -0.827 4.949 1.00 0.00 O ATOM 1055 CB SER 1 76 1.062 -0.318 6.325 1.00 0.00 C ATOM 1056 OG SER 1 76 0.708 -1.661 6.610 1.00 0.00 O ATOM 0 H SER 1 76 -1.938 0.454 6.793 1.00 0.00 H new ATOM 0 HA SER 1 76 0.243 1.338 5.221 1.00 0.00 H new ATOM 0 HB2 SER 1 76 1.895 -0.300 5.623 1.00 0.00 H new ATOM 0 HB3 SER 1 76 1.402 0.173 7.237 1.00 0.00 H new ATOM 0 HG SER 1 76 1.483 -2.132 6.983 1.00 0.00 H new ATOM 1062 N SER 1 77 -0.188 -0.712 3.613 1.00 0.00 N ATOM 1063 CA SER 1 77 -0.765 -1.542 2.560 1.00 0.00 C ATOM 1064 C SER 1 77 -0.506 -3.025 2.821 1.00 0.00 C ATOM 1065 O SER 1 77 -0.717 -3.863 1.944 1.00 0.00 O ATOM 1066 CB SER 1 77 -0.188 -1.143 1.199 1.00 0.00 C ATOM 1067 OG SER 1 77 1.002 -1.859 0.916 1.00 0.00 O ATOM 0 H SER 1 77 0.757 -0.382 3.417 1.00 0.00 H new ATOM 0 HA SER 1 77 -1.843 -1.380 2.556 1.00 0.00 H new ATOM 0 HB2 SER 1 77 -0.925 -1.334 0.419 1.00 0.00 H new ATOM 0 HB3 SER 1 77 0.017 -0.073 1.188 1.00 0.00 H new ATOM 0 HG SER 1 77 1.348 -1.586 0.041 1.00 0.00 H new ATOM 1073 N ASP 1 78 -0.043 -3.346 4.028 1.00 0.00 N ATOM 1074 CA ASP 1 78 0.245 -4.728 4.390 1.00 0.00 C ATOM 1075 C ASP 1 78 -0.764 -5.250 5.408 1.00 0.00 C ATOM 1076 O ASP 1 78 -1.155 -4.539 6.334 1.00 0.00 O ATOM 1077 CB ASP 1 78 1.662 -4.843 4.955 1.00 0.00 C ATOM 1078 CG ASP 1 78 2.701 -5.053 3.871 1.00 0.00 C ATOM 1079 OD1 ASP 1 78 2.709 -6.142 3.259 1.00 0.00 O ATOM 1080 OD2 ASP 1 78 3.507 -4.129 3.634 1.00 0.00 O ATOM 0 H ASP 1 78 0.139 -2.668 4.768 1.00 0.00 H new ATOM 0 HA ASP 1 78 0.168 -5.335 3.488 1.00 0.00 H new ATOM 0 HB2 ASP 1 78 1.902 -3.939 5.514 1.00 0.00 H new ATOM 0 HB3 ASP 1 78 1.703 -5.674 5.660 1.00 0.00 H new ATOM 1085 N CYS 1 79 -1.177 -6.499 5.228 1.00 0.00 N ATOM 1086 CA CYS 1 79 -2.137 -7.129 6.125 1.00 0.00 C ATOM 1087 C CYS 1 79 -1.493 -8.312 6.853 1.00 0.00 C ATOM 1088 O CYS 1 79 -1.353 -9.394 6.284 1.00 0.00 O ATOM 1089 CB CYS 1 79 -3.361 -7.598 5.335 1.00 0.00 C ATOM 1090 SG CYS 1 79 -4.921 -6.820 5.864 1.00 0.00 S ATOM 0 H CYS 1 79 -0.860 -7.097 4.465 1.00 0.00 H new ATOM 0 HA CYS 1 79 -2.454 -6.397 6.868 1.00 0.00 H new ATOM 0 HB2 CYS 1 79 -3.201 -7.388 4.277 1.00 0.00 H new ATOM 0 HB3 CYS 1 79 -3.453 -8.680 5.435 1.00 0.00 H new ATOM 1095 N PRO 1 80 -1.082 -8.120 8.121 1.00 0.00 N ATOM 1096 CA PRO 1 80 -0.441 -9.181 8.912 1.00 0.00 C ATOM 1097 C PRO 1 80 -1.393 -10.326 9.250 1.00 0.00 C ATOM 1098 O PRO 1 80 -2.490 -10.105 9.759 1.00 0.00 O ATOM 1099 CB PRO 1 80 -0.003 -8.458 10.189 1.00 0.00 C ATOM 1100 CG PRO 1 80 -0.911 -7.282 10.292 1.00 0.00 C ATOM 1101 CD PRO 1 80 -1.197 -6.860 8.878 1.00 0.00 C ATOM 0 HA PRO 1 80 0.377 -9.650 8.365 1.00 0.00 H new ATOM 0 HB2 PRO 1 80 -0.094 -9.106 11.061 1.00 0.00 H new ATOM 0 HB3 PRO 1 80 1.040 -8.148 10.130 1.00 0.00 H new ATOM 0 HG2 PRO 1 80 -1.831 -7.543 10.816 1.00 0.00 H new ATOM 0 HG3 PRO 1 80 -0.442 -6.474 10.854 1.00 0.00 H new ATOM 0 HD2 PRO 1 80 -2.190 -6.422 8.782 1.00 0.00 H new ATOM 0 HD3 PRO 1 80 -0.484 -6.114 8.528 1.00 0.00 H new ATOM 1109 N TRP 1 81 -0.956 -11.551 8.960 1.00 0.00 N ATOM 1110 CA TRP 1 81 -1.759 -12.748 9.226 1.00 0.00 C ATOM 1111 C TRP 1 81 -1.390 -13.410 10.550 1.00 0.00 C ATOM 1112 O TRP 1 81 -2.131 -14.244 11.069 1.00 0.00 O ATOM 1113 CB TRP 1 81 -1.624 -13.755 8.086 1.00 0.00 C ATOM 1114 CG TRP 1 81 -0.230 -14.258 7.848 1.00 0.00 C ATOM 1115 CD1 TRP 1 81 0.950 -13.711 8.270 1.00 0.00 C ATOM 1116 CD2 TRP 1 81 0.115 -15.426 7.110 1.00 0.00 C ATOM 1117 NE1 TRP 1 81 2.005 -14.469 7.822 1.00 0.00 N ATOM 1118 CE2 TRP 1 81 1.514 -15.529 7.108 1.00 0.00 C ATOM 1119 CE3 TRP 1 81 -0.634 -16.393 6.448 1.00 0.00 C ATOM 1120 CZ2 TRP 1 81 2.179 -16.566 6.463 1.00 0.00 C ATOM 1121 CZ3 TRP 1 81 0.023 -17.425 5.808 1.00 0.00 C ATOM 1122 CH2 TRP 1 81 1.420 -17.504 5.818 1.00 0.00 C ATOM 0 H TRP 1 81 -0.047 -11.743 8.539 1.00 0.00 H new ATOM 0 HA TRP 1 81 -2.796 -12.421 9.297 1.00 0.00 H new ATOM 0 HB2 TRP 1 81 -2.271 -14.607 8.295 1.00 0.00 H new ATOM 0 HB3 TRP 1 81 -1.990 -13.294 7.168 1.00 0.00 H new ATOM 0 HD1 TRP 1 81 1.040 -12.816 8.867 1.00 0.00 H new ATOM 0 HE1 TRP 1 81 2.991 -14.274 7.993 1.00 0.00 H new ATOM 0 HE3 TRP 1 81 -1.712 -16.338 6.435 1.00 0.00 H new ATOM 0 HZ2 TRP 1 81 3.257 -16.629 6.471 1.00 0.00 H new ATOM 0 HZ3 TRP 1 81 -0.549 -18.182 5.292 1.00 0.00 H new ATOM 0 HH2 TRP 1 81 1.908 -18.321 5.307 1.00 0.00 H new ATOM 1133 N ASN 1 82 -0.247 -13.030 11.086 1.00 0.00 N ATOM 1134 CA ASN 1 82 0.235 -13.573 12.351 1.00 0.00 C ATOM 1135 C ASN 1 82 0.448 -15.081 12.255 1.00 0.00 C ATOM 1136 O ASN 1 82 0.143 -15.822 13.190 1.00 0.00 O ATOM 1137 CB ASN 1 82 -0.754 -13.257 13.475 1.00 0.00 C ATOM 1138 CG ASN 1 82 -0.920 -11.766 13.696 1.00 0.00 C ATOM 1139 OD1 ASN 1 82 -0.136 -10.961 13.194 1.00 0.00 O ATOM 1140 ND2 ASN 1 82 -1.945 -11.391 14.453 1.00 0.00 N ATOM 0 H ASN 1 82 0.374 -12.340 10.664 1.00 0.00 H new ATOM 0 HA ASN 1 82 1.193 -13.104 12.575 1.00 0.00 H new ATOM 0 HB2 ASN 1 82 -1.723 -13.696 13.237 1.00 0.00 H new ATOM 0 HB3 ASN 1 82 -0.411 -13.723 14.399 1.00 0.00 H new ATOM 0 HD21 ASN 1 82 -2.107 -10.401 14.638 1.00 0.00 H new ATOM 0 HD22 ASN 1 82 -2.570 -12.093 14.849 1.00 0.00 H new ATOM 1147 N HIS 1 83 0.975 -15.528 11.120 1.00 0.00 N ATOM 1148 CA HIS 1 83 1.229 -16.948 10.901 1.00 0.00 C ATOM 1149 C HIS 1 83 2.645 -17.176 10.382 1.00 0.00 C ATOM 1150 O HIS 1 83 3.510 -16.308 10.623 1.00 0.00 O ATOM 1151 CB HIS 1 83 0.211 -17.518 9.913 1.00 0.00 C ATOM 1152 CG HIS 1 83 -1.205 -17.207 10.281 1.00 0.00 C ATOM 1153 ND1 HIS 1 83 -2.186 -16.936 9.351 1.00 0.00 N ATOM 1154 CD2 HIS 1 83 -1.802 -17.117 11.491 1.00 0.00 C ATOM 1155 CE1 HIS 1 83 -3.324 -16.690 9.975 1.00 0.00 C ATOM 1156 NE2 HIS 1 83 -3.116 -16.795 11.273 1.00 0.00 N ATOM 1157 OXT HIS 1 83 2.877 -18.221 9.739 1.00 0.00 O ATOM 0 H HIS 1 83 1.235 -14.928 10.337 1.00 0.00 H new ATOM 0 HA HIS 1 83 1.128 -17.463 11.856 1.00 0.00 H new ATOM 0 HB2 HIS 1 83 0.417 -17.121 8.919 1.00 0.00 H new ATOM 0 HB3 HIS 1 83 0.336 -18.599 9.856 1.00 0.00 H new ATOM 0 HD1 HIS 1 83 -2.054 -16.927 8.340 1.00 0.00 H new ATOM 0 HD2 HIS 1 83 -1.331 -17.270 12.451 1.00 0.00 H new ATOM 0 HE1 HIS 1 83 -4.264 -16.445 9.503 1.00 0.00 H new TER 1166 HIS 1 83