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= -1.09 F(o=-12!,f=-8) USER MOD Set 1.2: 1 83 HIS : no HE2:sc= -6.92 K(o=-8,f=-11!) USER MOD Single : 1 1 SER N :NH3+ -140:sc= -1.86 (180deg=-4.78!) USER MOD Single : 1 1 SER OG : rot 180:sc= 0 USER MOD Single : 1 7 ASN : amide:sc= -4.74! C(o=-4.7!,f=-4.3!) USER MOD Single : 1 8 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.075) USER MOD Single : 1 12 GLN : amide:sc=-0.00262 K(o=-0.0026,f=-0.62) USER MOD Single : 1 20 SER OG : rot 180:sc= 0 USER MOD Single : 1 23 ASN : amide:sc= -0.0588 X(o=-0.059,f=0) USER MOD Single : 1 25 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : 1 30 ASN :FLIP amide:sc= -0.849 F(o=-4.6!,f=-0.85) USER MOD Single : 1 33 THR OG1 : rot 180:sc= 0 USER MOD Single : 1 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 37 THR OG1 : rot -126:sc= 1.22 USER MOD Single : 1 40 SER OG : rot -112:sc= 1.39 USER MOD Single : 1 41 GLN :FLIP amide:sc= -0.145 F(o=-0.97,f=-0.15) USER MOD Single : 1 43 ASN : amide:sc= -2.85 K(o=-2.8,f=-4.7!) USER MOD Single : 1 44 TYR OH : rot 180:sc= 0 USER MOD Single : 1 50 GLN : amide:sc= -0.275 X(o=-0.28,f=0) 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 77:sc= 0.718 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+ -147:sc= -0.247 (180deg=-1.11!) USER MOD Single : 1 76 SER OG : rot 34:sc= 1.24 USER MOD Single : 1 77 SER OG : rot 180:sc= 0 USER MOD Single : 1 82 ASN : amide:sc= -0.448 X(o=-0.45,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER 1 1 12.768 -4.574 -7.792 1.00 0.00 N ATOM 2 CA SER 1 1 14.024 -4.333 -7.027 1.00 0.00 C ATOM 3 C SER 1 1 14.600 -2.948 -7.322 1.00 0.00 C ATOM 4 O SER 1 1 14.873 -2.175 -6.405 1.00 0.00 O ATOM 5 CB SER 1 1 15.040 -5.419 -7.391 1.00 0.00 C ATOM 6 OG SER 1 1 15.583 -6.021 -6.228 1.00 0.00 O ATOM 0 H1 SER 1 1 12.084 -5.072 -7.188 1.00 0.00 H new ATOM 0 H2 SER 1 1 12.365 -3.664 -8.094 1.00 0.00 H new ATOM 0 H3 SER 1 1 12.977 -5.154 -8.629 1.00 0.00 H new ATOM 0 HA SER 1 1 13.801 -4.372 -5.961 1.00 0.00 H new ATOM 0 HB2 SER 1 1 14.559 -6.179 -8.007 1.00 0.00 H new ATOM 0 HB3 SER 1 1 15.842 -4.985 -7.988 1.00 0.00 H new ATOM 0 HG SER 1 1 16.228 -6.712 -6.488 1.00 0.00 H new ATOM 14 N PRO 1 2 14.792 -2.614 -8.612 1.00 0.00 N ATOM 15 CA PRO 1 2 15.338 -1.315 -9.019 1.00 0.00 C ATOM 16 C PRO 1 2 14.621 -0.144 -8.348 1.00 0.00 C ATOM 17 O PRO 1 2 13.535 0.251 -8.770 1.00 0.00 O ATOM 18 CB PRO 1 2 15.099 -1.290 -10.529 1.00 0.00 C ATOM 19 CG PRO 1 2 15.085 -2.723 -10.932 1.00 0.00 C ATOM 20 CD PRO 1 2 14.492 -3.475 -9.773 1.00 0.00 C ATOM 0 HA PRO 1 2 16.385 -1.207 -8.735 1.00 0.00 H new ATOM 0 HB2 PRO 1 2 14.156 -0.801 -10.773 1.00 0.00 H new ATOM 0 HB3 PRO 1 2 15.886 -0.741 -11.046 1.00 0.00 H new ATOM 0 HG2 PRO 1 2 14.492 -2.868 -11.835 1.00 0.00 H new ATOM 0 HG3 PRO 1 2 16.093 -3.076 -11.152 1.00 0.00 H new ATOM 0 HD2 PRO 1 2 13.419 -3.622 -9.897 1.00 0.00 H new ATOM 0 HD3 PRO 1 2 14.939 -4.463 -9.665 1.00 0.00 H new ATOM 28 N PRO 1 3 15.226 0.431 -7.292 1.00 0.00 N ATOM 29 CA PRO 1 3 14.658 1.559 -6.559 1.00 0.00 C ATOM 30 C PRO 1 3 14.970 2.885 -7.242 1.00 0.00 C ATOM 31 O PRO 1 3 16.016 3.486 -6.997 1.00 0.00 O ATOM 32 CB PRO 1 3 15.353 1.481 -5.186 1.00 0.00 C ATOM 33 CG PRO 1 3 16.321 0.339 -5.266 1.00 0.00 C ATOM 34 CD PRO 1 3 16.514 0.042 -6.724 1.00 0.00 C ATOM 0 HA PRO 1 3 13.571 1.510 -6.497 1.00 0.00 H new ATOM 0 HB2 PRO 1 3 15.870 2.413 -4.959 1.00 0.00 H new ATOM 0 HB3 PRO 1 3 14.625 1.318 -4.391 1.00 0.00 H new ATOM 0 HG2 PRO 1 3 17.269 0.601 -4.795 1.00 0.00 H new ATOM 0 HG3 PRO 1 3 15.934 -0.534 -4.741 1.00 0.00 H new ATOM 0 HD2 PRO 1 3 17.337 0.615 -7.151 1.00 0.00 H new ATOM 0 HD3 PRO 1 3 16.735 -1.011 -6.899 1.00 0.00 H new ATOM 42 N VAL 1 4 14.071 3.331 -8.117 1.00 0.00 N ATOM 43 CA VAL 1 4 14.277 4.577 -8.845 1.00 0.00 C ATOM 44 C VAL 1 4 13.175 5.601 -8.577 1.00 0.00 C ATOM 45 O VAL 1 4 12.041 5.441 -9.029 1.00 0.00 O ATOM 46 CB VAL 1 4 14.363 4.318 -10.361 1.00 0.00 C ATOM 47 CG1 VAL 1 4 15.206 5.387 -11.037 1.00 0.00 C ATOM 48 CG2 VAL 1 4 14.925 2.930 -10.640 1.00 0.00 C ATOM 0 H VAL 1 4 13.199 2.850 -8.337 1.00 0.00 H new ATOM 0 HA VAL 1 4 15.219 4.989 -8.484 1.00 0.00 H new ATOM 0 HB VAL 1 4 13.356 4.364 -10.775 1.00 0.00 H new ATOM 0 HG11 VAL 1 4 15.256 5.188 -12.108 1.00 0.00 H new ATOM 0 HG12 VAL 1 4 14.755 6.365 -10.870 1.00 0.00 H new ATOM 0 HG13 VAL 1 4 16.212 5.375 -10.619 1.00 0.00 H new ATOM 0 HG21 VAL 1 4 14.977 2.768 -11.717 1.00 0.00 H new ATOM 0 HG22 VAL 1 4 15.924 2.849 -10.212 1.00 0.00 H new ATOM 0 HG23 VAL 1 4 14.276 2.178 -10.191 1.00 0.00 H new ATOM 58 N CYS 1 5 13.528 6.668 -7.861 1.00 0.00 N ATOM 59 CA CYS 1 5 12.583 7.740 -7.559 1.00 0.00 C ATOM 60 C CYS 1 5 12.587 8.744 -8.702 1.00 0.00 C ATOM 61 O CYS 1 5 13.546 9.495 -8.879 1.00 0.00 O ATOM 62 CB CYS 1 5 12.951 8.429 -6.239 1.00 0.00 C ATOM 63 SG CYS 1 5 11.945 9.900 -5.845 1.00 0.00 S ATOM 0 H CYS 1 5 14.463 6.812 -7.479 1.00 0.00 H new ATOM 0 HA CYS 1 5 11.584 7.319 -7.450 1.00 0.00 H new ATOM 0 HB2 CYS 1 5 12.851 7.708 -5.428 1.00 0.00 H new ATOM 0 HB3 CYS 1 5 14.000 8.722 -6.277 1.00 0.00 H new ATOM 68 N GLY 1 6 11.530 8.723 -9.501 1.00 0.00 N ATOM 69 CA GLY 1 6 11.452 9.603 -10.646 1.00 0.00 C ATOM 70 C GLY 1 6 11.667 8.825 -11.925 1.00 0.00 C ATOM 71 O GLY 1 6 12.187 9.347 -12.911 1.00 0.00 O ATOM 0 H GLY 1 6 10.724 8.110 -9.375 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 10.479 10.093 -10.670 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 12.202 10.389 -10.560 1.00 0.00 H new ATOM 75 N ASN 1 7 11.269 7.558 -11.886 1.00 0.00 N ATOM 76 CA ASN 1 7 11.411 6.657 -13.016 1.00 0.00 C ATOM 77 C ASN 1 7 10.102 5.919 -13.271 1.00 0.00 C ATOM 78 O ASN 1 7 10.036 5.015 -14.103 1.00 0.00 O ATOM 79 CB ASN 1 7 12.527 5.653 -12.726 1.00 0.00 C ATOM 80 CG ASN 1 7 13.754 5.889 -13.585 1.00 0.00 C ATOM 81 OD1 ASN 1 7 14.237 7.015 -13.703 1.00 0.00 O ATOM 82 ND2 ASN 1 7 14.266 4.824 -14.191 1.00 0.00 N ATOM 0 H ASN 1 7 10.838 7.129 -11.067 1.00 0.00 H new ATOM 0 HA ASN 1 7 11.663 7.235 -13.905 1.00 0.00 H new ATOM 0 HB2 ASN 1 7 12.805 5.717 -11.674 1.00 0.00 H new ATOM 0 HB3 ASN 1 7 12.156 4.642 -12.897 1.00 0.00 H new ATOM 0 HD21 ASN 1 7 15.092 4.921 -14.782 1.00 0.00 H new ATOM 0 HD22 ASN 1 7 13.834 3.909 -14.066 1.00 0.00 H new ATOM 89 N LYS 1 8 9.065 6.308 -12.534 1.00 0.00 N ATOM 90 CA LYS 1 8 7.753 5.690 -12.652 1.00 0.00 C ATOM 91 C LYS 1 8 7.721 4.338 -11.943 1.00 0.00 C ATOM 92 O LYS 1 8 6.744 3.598 -12.048 1.00 0.00 O ATOM 93 CB LYS 1 8 7.351 5.517 -14.123 1.00 0.00 C ATOM 94 CG LYS 1 8 7.795 6.660 -15.024 1.00 0.00 C ATOM 95 CD LYS 1 8 6.610 7.333 -15.700 1.00 0.00 C ATOM 96 CE LYS 1 8 7.004 7.940 -17.037 1.00 0.00 C ATOM 97 NZ LYS 1 8 7.199 6.899 -18.083 1.00 0.00 N ATOM 0 H LYS 1 8 9.112 7.056 -11.843 1.00 0.00 H new ATOM 0 HA LYS 1 8 7.035 6.355 -12.173 1.00 0.00 H new ATOM 0 HB2 LYS 1 8 7.776 4.586 -14.498 1.00 0.00 H new ATOM 0 HB3 LYS 1 8 6.267 5.420 -14.184 1.00 0.00 H new ATOM 0 HG2 LYS 1 8 8.345 7.395 -14.436 1.00 0.00 H new ATOM 0 HG3 LYS 1 8 8.480 6.281 -15.782 1.00 0.00 H new ATOM 0 HD2 LYS 1 8 5.813 6.604 -15.850 1.00 0.00 H new ATOM 0 HD3 LYS 1 8 6.212 8.111 -15.049 1.00 0.00 H new ATOM 0 HE2 LYS 1 8 6.232 8.639 -17.360 1.00 0.00 H new ATOM 0 HE3 LYS 1 8 7.924 8.513 -16.919 1.00 0.00 H new ATOM 0 HZ1 LYS 1 8 7.231 7.350 -19.020 1.00 0.00 H new ATOM 0 HZ2 LYS 1 8 8.093 6.396 -17.910 1.00 0.00 H new ATOM 0 HZ3 LYS 1 8 6.409 6.223 -18.051 1.00 0.00 H new ATOM 111 N ILE 1 9 8.792 4.021 -11.218 1.00 0.00 N ATOM 112 CA ILE 1 9 8.874 2.761 -10.494 1.00 0.00 C ATOM 113 C ILE 1 9 8.803 2.998 -8.995 1.00 0.00 C ATOM 114 O ILE 1 9 9.776 3.445 -8.390 1.00 0.00 O ATOM 115 CB ILE 1 9 10.181 1.991 -10.802 1.00 0.00 C ATOM 116 CG1 ILE 1 9 11.043 2.753 -11.812 1.00 0.00 C ATOM 117 CG2 ILE 1 9 9.868 0.593 -11.310 1.00 0.00 C ATOM 118 CD1 ILE 1 9 12.331 2.042 -12.168 1.00 0.00 C ATOM 0 H ILE 1 9 9.612 4.620 -11.118 1.00 0.00 H new ATOM 0 HA ILE 1 9 8.026 2.162 -10.826 1.00 0.00 H new ATOM 0 HB ILE 1 9 10.749 1.903 -9.876 1.00 0.00 H new ATOM 0 HG12 ILE 1 9 10.464 2.916 -12.721 1.00 0.00 H new ATOM 0 HG13 ILE 1 9 11.281 3.736 -11.405 1.00 0.00 H new ATOM 0 HG21 ILE 1 9 10.798 0.066 -11.522 1.00 0.00 H new ATOM 0 HG22 ILE 1 9 9.306 0.048 -10.552 1.00 0.00 H new ATOM 0 HG23 ILE 1 9 9.275 0.662 -12.222 1.00 0.00 H new ATOM 0 HD11 ILE 1 9 12.890 2.640 -12.888 1.00 0.00 H new ATOM 0 HD12 ILE 1 9 12.931 1.903 -11.268 1.00 0.00 H new ATOM 0 HD13 ILE 1 9 12.101 1.070 -12.605 1.00 0.00 H new ATOM 130 N LEU 1 10 7.662 2.682 -8.394 1.00 0.00 N ATOM 131 CA LEU 1 10 7.499 2.848 -6.957 1.00 0.00 C ATOM 132 C LEU 1 10 8.377 1.837 -6.231 1.00 0.00 C ATOM 133 O LEU 1 10 7.882 0.921 -5.574 1.00 0.00 O ATOM 134 CB LEU 1 10 6.033 2.670 -6.552 1.00 0.00 C ATOM 135 CG LEU 1 10 5.300 1.521 -7.247 1.00 0.00 C ATOM 136 CD1 LEU 1 10 4.391 0.795 -6.267 1.00 0.00 C ATOM 137 CD2 LEU 1 10 4.499 2.040 -8.432 1.00 0.00 C ATOM 0 H LEU 1 10 6.843 2.312 -8.876 1.00 0.00 H new ATOM 0 HA LEU 1 10 7.803 3.857 -6.679 1.00 0.00 H new ATOM 0 HB2 LEU 1 10 5.987 2.510 -5.475 1.00 0.00 H new ATOM 0 HB3 LEU 1 10 5.500 3.598 -6.759 1.00 0.00 H new ATOM 0 HG LEU 1 10 6.043 0.813 -7.615 1.00 0.00 H new ATOM 0 HD11 LEU 1 10 3.879 -0.019 -6.780 1.00 0.00 H new ATOM 0 HD12 LEU 1 10 4.987 0.390 -5.449 1.00 0.00 H new ATOM 0 HD13 LEU 1 10 3.655 1.493 -5.868 1.00 0.00 H new ATOM 0 HD21 LEU 1 10 3.984 1.209 -8.915 1.00 0.00 H new ATOM 0 HD22 LEU 1 10 3.766 2.769 -8.085 1.00 0.00 H new ATOM 0 HD23 LEU 1 10 5.172 2.514 -9.146 1.00 0.00 H new ATOM 149 N GLU 1 11 9.687 2.000 -6.381 1.00 0.00 N ATOM 150 CA GLU 1 11 10.647 1.096 -5.769 1.00 0.00 C ATOM 151 C GLU 1 11 11.622 1.844 -4.867 1.00 0.00 C ATOM 152 O GLU 1 11 11.914 1.392 -3.761 1.00 0.00 O ATOM 153 CB GLU 1 11 11.411 0.334 -6.851 1.00 0.00 C ATOM 154 CG GLU 1 11 12.321 -0.754 -6.303 1.00 0.00 C ATOM 155 CD GLU 1 11 11.577 -1.756 -5.442 1.00 0.00 C ATOM 156 OE1 GLU 1 11 10.836 -2.588 -6.006 1.00 0.00 O ATOM 157 OE2 GLU 1 11 11.735 -1.707 -4.204 1.00 0.00 O ATOM 0 H GLU 1 11 10.107 2.754 -6.924 1.00 0.00 H new ATOM 0 HA GLU 1 11 10.095 0.389 -5.150 1.00 0.00 H new ATOM 0 HB2 GLU 1 11 10.696 -0.115 -7.540 1.00 0.00 H new ATOM 0 HB3 GLU 1 11 12.009 1.040 -7.427 1.00 0.00 H new ATOM 0 HG2 GLU 1 11 12.798 -1.276 -7.133 1.00 0.00 H new ATOM 0 HG3 GLU 1 11 13.117 -0.296 -5.716 1.00 0.00 H new ATOM 164 N GLN 1 12 12.133 2.983 -5.340 1.00 0.00 N ATOM 165 CA GLN 1 12 13.081 3.768 -4.549 1.00 0.00 C ATOM 166 C GLN 1 12 12.437 4.310 -3.273 1.00 0.00 C ATOM 167 O GLN 1 12 12.257 5.519 -3.123 1.00 0.00 O ATOM 168 CB GLN 1 12 13.645 4.918 -5.380 1.00 0.00 C ATOM 169 CG GLN 1 12 15.103 5.226 -5.085 1.00 0.00 C ATOM 170 CD GLN 1 12 15.271 6.396 -4.135 1.00 0.00 C ATOM 171 OE1 GLN 1 12 14.945 6.301 -2.952 1.00 0.00 O ATOM 172 NE2 GLN 1 12 15.783 7.508 -4.650 1.00 0.00 N ATOM 0 H GLN 1 12 11.910 3.377 -6.254 1.00 0.00 H new ATOM 0 HA GLN 1 12 13.895 3.104 -4.258 1.00 0.00 H new ATOM 0 HB2 GLN 1 12 13.541 4.676 -6.438 1.00 0.00 H new ATOM 0 HB3 GLN 1 12 13.050 5.813 -5.198 1.00 0.00 H new ATOM 0 HG2 GLN 1 12 15.577 4.343 -4.656 1.00 0.00 H new ATOM 0 HG3 GLN 1 12 15.621 5.444 -6.019 1.00 0.00 H new ATOM 0 HE21 GLN 1 12 16.039 7.542 -5.637 1.00 0.00 H new ATOM 0 HE22 GLN 1 12 15.920 8.328 -4.059 1.00 0.00 H new ATOM 181 N GLY 1 13 12.104 3.403 -2.353 1.00 0.00 N ATOM 182 CA GLY 1 13 11.491 3.787 -1.087 1.00 0.00 C ATOM 183 C GLY 1 13 10.505 4.932 -1.220 1.00 0.00 C ATOM 184 O GLY 1 13 10.373 5.753 -0.312 1.00 0.00 O ATOM 0 H GLY 1 13 12.250 2.400 -2.464 1.00 0.00 H new ATOM 0 HA2 GLY 1 13 10.979 2.923 -0.663 1.00 0.00 H new ATOM 0 HA3 GLY 1 13 12.274 4.071 -0.384 1.00 0.00 H new ATOM 188 N GLU 1 14 9.819 4.993 -2.355 1.00 0.00 N ATOM 189 CA GLU 1 14 8.850 6.054 -2.598 1.00 0.00 C ATOM 190 C GLU 1 14 7.428 5.600 -2.277 1.00 0.00 C ATOM 191 O GLU 1 14 6.731 6.232 -1.483 1.00 0.00 O ATOM 192 CB GLU 1 14 8.941 6.543 -4.048 1.00 0.00 C ATOM 193 CG GLU 1 14 8.846 5.437 -5.088 1.00 0.00 C ATOM 194 CD GLU 1 14 9.819 5.632 -6.234 1.00 0.00 C ATOM 195 OE1 GLU 1 14 11.030 5.764 -5.967 1.00 0.00 O ATOM 196 OE2 GLU 1 14 9.369 5.651 -7.398 1.00 0.00 O ATOM 0 H GLU 1 14 9.915 4.323 -3.118 1.00 0.00 H new ATOM 0 HA GLU 1 14 9.093 6.882 -1.931 1.00 0.00 H new ATOM 0 HB2 GLU 1 14 8.143 7.264 -4.227 1.00 0.00 H new ATOM 0 HB3 GLU 1 14 9.884 7.072 -4.182 1.00 0.00 H new ATOM 0 HG2 GLU 1 14 9.040 4.476 -4.611 1.00 0.00 H new ATOM 0 HG3 GLU 1 14 7.830 5.399 -5.481 1.00 0.00 H new ATOM 203 N ASP 1 15 7.000 4.506 -2.900 1.00 0.00 N ATOM 204 CA ASP 1 15 5.657 3.971 -2.683 1.00 0.00 C ATOM 205 C ASP 1 15 4.597 4.860 -3.332 1.00 0.00 C ATOM 206 O ASP 1 15 3.402 4.690 -3.094 1.00 0.00 O ATOM 207 CB ASP 1 15 5.370 3.829 -1.185 1.00 0.00 C ATOM 208 CG ASP 1 15 4.411 2.694 -0.885 1.00 0.00 C ATOM 209 OD1 ASP 1 15 3.327 2.653 -1.505 1.00 0.00 O ATOM 210 OD2 ASP 1 15 4.743 1.846 -0.031 1.00 0.00 O ATOM 0 H ASP 1 15 7.564 3.971 -3.560 1.00 0.00 H new ATOM 0 HA ASP 1 15 5.614 2.987 -3.149 1.00 0.00 H new ATOM 0 HB2 ASP 1 15 6.306 3.660 -0.653 1.00 0.00 H new ATOM 0 HB3 ASP 1 15 4.953 4.763 -0.808 1.00 0.00 H new ATOM 215 N CYS 1 16 5.044 5.806 -4.156 1.00 0.00 N ATOM 216 CA CYS 1 16 4.143 6.723 -4.846 1.00 0.00 C ATOM 217 C CYS 1 16 4.942 7.776 -5.601 1.00 0.00 C ATOM 218 O CYS 1 16 5.103 8.903 -5.132 1.00 0.00 O ATOM 219 CB CYS 1 16 3.193 7.399 -3.854 1.00 0.00 C ATOM 220 SG CYS 1 16 1.492 6.741 -3.865 1.00 0.00 S ATOM 0 H CYS 1 16 6.032 5.957 -4.362 1.00 0.00 H new ATOM 0 HA CYS 1 16 3.549 6.149 -5.557 1.00 0.00 H new ATOM 0 HB2 CYS 1 16 3.603 7.294 -2.849 1.00 0.00 H new ATOM 0 HB3 CYS 1 16 3.158 8.466 -4.074 1.00 0.00 H new ATOM 225 N ASP 1 17 5.454 7.398 -6.766 1.00 0.00 N ATOM 226 CA ASP 1 17 6.252 8.307 -7.576 1.00 0.00 C ATOM 227 C ASP 1 17 5.657 8.500 -8.967 1.00 0.00 C ATOM 228 O ASP 1 17 4.856 7.693 -9.437 1.00 0.00 O ATOM 229 CB ASP 1 17 7.680 7.775 -7.700 1.00 0.00 C ATOM 230 CG ASP 1 17 8.557 8.660 -8.564 1.00 0.00 C ATOM 231 OD1 ASP 1 17 8.753 9.839 -8.202 1.00 0.00 O ATOM 232 OD2 ASP 1 17 9.041 8.174 -9.607 1.00 0.00 O ATOM 0 H ASP 1 17 5.331 6.469 -7.170 1.00 0.00 H new ATOM 0 HA ASP 1 17 6.257 9.276 -7.076 1.00 0.00 H new ATOM 0 HB2 ASP 1 17 8.121 7.692 -6.707 1.00 0.00 H new ATOM 0 HB3 ASP 1 17 7.655 6.771 -8.123 1.00 0.00 H new ATOM 237 N CYS 1 18 6.081 9.576 -9.619 1.00 0.00 N ATOM 238 CA CYS 1 18 5.631 9.899 -10.966 1.00 0.00 C ATOM 239 C CYS 1 18 6.831 10.216 -11.855 1.00 0.00 C ATOM 240 O CYS 1 18 7.661 11.055 -11.510 1.00 0.00 O ATOM 241 CB CYS 1 18 4.681 11.100 -10.945 1.00 0.00 C ATOM 242 SG CYS 1 18 2.997 10.728 -10.362 1.00 0.00 S ATOM 0 H CYS 1 18 6.744 10.246 -9.230 1.00 0.00 H new ATOM 0 HA CYS 1 18 5.099 9.036 -11.365 1.00 0.00 H new ATOM 0 HB2 CYS 1 18 5.109 11.873 -10.307 1.00 0.00 H new ATOM 0 HB3 CYS 1 18 4.619 11.515 -11.951 1.00 0.00 H new ATOM 247 N GLY 1 19 6.923 9.542 -12.997 1.00 0.00 N ATOM 248 CA GLY 1 19 8.030 9.773 -13.913 1.00 0.00 C ATOM 249 C GLY 1 19 8.399 11.242 -14.033 1.00 0.00 C ATOM 250 O GLY 1 19 9.577 11.598 -14.001 1.00 0.00 O ATOM 0 H GLY 1 19 6.251 8.839 -13.306 1.00 0.00 H new ATOM 0 HA2 GLY 1 19 8.900 9.211 -13.573 1.00 0.00 H new ATOM 0 HA3 GLY 1 19 7.767 9.388 -14.898 1.00 0.00 H new ATOM 254 N SER 1 20 7.387 12.094 -14.163 1.00 0.00 N ATOM 255 CA SER 1 20 7.607 13.531 -14.279 1.00 0.00 C ATOM 256 C SER 1 20 6.576 14.308 -13.457 1.00 0.00 C ATOM 257 O SER 1 20 5.376 14.205 -13.706 1.00 0.00 O ATOM 258 CB SER 1 20 7.533 13.961 -15.745 1.00 0.00 C ATOM 259 OG SER 1 20 8.798 13.846 -16.375 1.00 0.00 O ATOM 0 H SER 1 20 6.407 11.814 -14.191 1.00 0.00 H new ATOM 0 HA SER 1 20 8.600 13.755 -13.890 1.00 0.00 H new ATOM 0 HB2 SER 1 20 6.804 13.345 -16.271 1.00 0.00 H new ATOM 0 HB3 SER 1 20 7.184 14.992 -15.808 1.00 0.00 H new ATOM 0 HG SER 1 20 8.724 14.125 -17.311 1.00 0.00 H new ATOM 265 N PRO 1 21 7.025 15.098 -12.462 1.00 0.00 N ATOM 266 CA PRO 1 21 6.124 15.887 -11.615 1.00 0.00 C ATOM 267 C PRO 1 21 5.061 16.628 -12.423 1.00 0.00 C ATOM 268 O PRO 1 21 3.966 16.895 -11.927 1.00 0.00 O ATOM 269 CB PRO 1 21 7.066 16.881 -10.937 1.00 0.00 C ATOM 270 CG PRO 1 21 8.373 16.171 -10.866 1.00 0.00 C ATOM 271 CD PRO 1 21 8.440 15.284 -12.082 1.00 0.00 C ATOM 0 HA PRO 1 21 5.564 15.261 -10.921 1.00 0.00 H new ATOM 0 HB2 PRO 1 21 7.147 17.805 -11.510 1.00 0.00 H new ATOM 0 HB3 PRO 1 21 6.708 17.153 -9.944 1.00 0.00 H new ATOM 0 HG2 PRO 1 21 9.201 16.880 -10.856 1.00 0.00 H new ATOM 0 HG3 PRO 1 21 8.447 15.583 -9.951 1.00 0.00 H new ATOM 0 HD2 PRO 1 21 9.012 15.749 -12.885 1.00 0.00 H new ATOM 0 HD3 PRO 1 21 8.922 14.333 -11.857 1.00 0.00 H new ATOM 279 N ALA 1 22 5.389 16.953 -13.670 1.00 0.00 N ATOM 280 CA ALA 1 22 4.461 17.658 -14.545 1.00 0.00 C ATOM 281 C ALA 1 22 3.500 16.681 -15.211 1.00 0.00 C ATOM 282 O ALA 1 22 2.361 17.028 -15.524 1.00 0.00 O ATOM 283 CB ALA 1 22 5.224 18.452 -15.595 1.00 0.00 C ATOM 0 H ALA 1 22 6.291 16.739 -14.096 1.00 0.00 H new ATOM 0 HA ALA 1 22 3.877 18.351 -13.939 1.00 0.00 H new ATOM 0 HB1 ALA 1 22 4.518 18.973 -16.241 1.00 0.00 H new ATOM 0 HB2 ALA 1 22 5.870 19.179 -15.103 1.00 0.00 H new ATOM 0 HB3 ALA 1 22 5.831 17.773 -16.194 1.00 0.00 H new ATOM 289 N ASN 1 23 3.967 15.454 -15.415 1.00 0.00 N ATOM 290 CA ASN 1 23 3.152 14.417 -16.032 1.00 0.00 C ATOM 291 C ASN 1 23 2.726 13.383 -14.994 1.00 0.00 C ATOM 292 O ASN 1 23 2.397 12.245 -15.331 1.00 0.00 O ATOM 293 CB ASN 1 23 3.922 13.736 -17.164 1.00 0.00 C ATOM 294 CG ASN 1 23 3.675 14.392 -18.508 1.00 0.00 C ATOM 295 OD1 ASN 1 23 3.292 13.731 -19.474 1.00 0.00 O ATOM 296 ND2 ASN 1 23 3.894 15.700 -18.578 1.00 0.00 N ATOM 0 H ASN 1 23 4.908 15.154 -15.161 1.00 0.00 H new ATOM 0 HA ASN 1 23 2.259 14.885 -16.446 1.00 0.00 H new ATOM 0 HB2 ASN 1 23 4.989 13.762 -16.941 1.00 0.00 H new ATOM 0 HB3 ASN 1 23 3.633 12.686 -17.216 1.00 0.00 H new ATOM 0 HD21 ASN 1 23 3.745 16.196 -19.457 1.00 0.00 H new ATOM 0 HD22 ASN 1 23 4.211 16.209 -17.753 1.00 0.00 H new ATOM 303 N CYS 1 24 2.739 13.789 -13.728 1.00 0.00 N ATOM 304 CA CYS 1 24 2.361 12.911 -12.633 1.00 0.00 C ATOM 305 C CYS 1 24 0.895 12.516 -12.735 1.00 0.00 C ATOM 306 O CYS 1 24 0.028 13.138 -12.122 1.00 0.00 O ATOM 307 CB CYS 1 24 2.626 13.595 -11.294 1.00 0.00 C ATOM 308 SG CYS 1 24 2.263 12.550 -9.846 1.00 0.00 S ATOM 0 H CYS 1 24 3.010 14.728 -13.437 1.00 0.00 H new ATOM 0 HA CYS 1 24 2.966 12.006 -12.698 1.00 0.00 H new ATOM 0 HB2 CYS 1 24 3.671 13.903 -11.255 1.00 0.00 H new ATOM 0 HB3 CYS 1 24 2.024 14.502 -11.235 1.00 0.00 H new ATOM 313 N GLN 1 25 0.628 11.478 -13.515 1.00 0.00 N ATOM 314 CA GLN 1 25 -0.734 10.990 -13.704 1.00 0.00 C ATOM 315 C GLN 1 25 -1.158 10.072 -12.557 1.00 0.00 C ATOM 316 O GLN 1 25 -1.720 9.000 -12.783 1.00 0.00 O ATOM 317 CB GLN 1 25 -0.850 10.249 -15.037 1.00 0.00 C ATOM 318 CG GLN 1 25 0.069 9.043 -15.144 1.00 0.00 C ATOM 319 CD GLN 1 25 -0.151 8.255 -16.421 1.00 0.00 C ATOM 320 OE1 GLN 1 25 -1.282 8.092 -16.877 1.00 0.00 O ATOM 321 NE2 GLN 1 25 0.935 7.761 -17.006 1.00 0.00 N ATOM 0 H GLN 1 25 1.337 10.955 -14.029 1.00 0.00 H new ATOM 0 HA GLN 1 25 -1.401 11.852 -13.713 1.00 0.00 H new ATOM 0 HB2 GLN 1 25 -1.881 9.923 -15.174 1.00 0.00 H new ATOM 0 HB3 GLN 1 25 -0.624 10.941 -15.849 1.00 0.00 H new ATOM 0 HG2 GLN 1 25 1.106 9.376 -15.101 1.00 0.00 H new ATOM 0 HG3 GLN 1 25 -0.092 8.390 -14.286 1.00 0.00 H new ATOM 0 HE21 GLN 1 25 1.854 7.920 -16.593 1.00 0.00 H new ATOM 0 HE22 GLN 1 25 0.850 7.222 -17.868 1.00 0.00 H new ATOM 330 N ASP 1 26 -0.890 10.500 -11.326 1.00 0.00 N ATOM 331 CA ASP 1 26 -1.249 9.722 -10.148 1.00 0.00 C ATOM 332 C ASP 1 26 -1.683 10.643 -9.013 1.00 0.00 C ATOM 333 O ASP 1 26 -0.852 11.171 -8.276 1.00 0.00 O ATOM 334 CB ASP 1 26 -0.068 8.859 -9.701 1.00 0.00 C ATOM 335 CG ASP 1 26 -0.507 7.502 -9.186 1.00 0.00 C ATOM 336 OD1 ASP 1 26 -1.548 7.435 -8.500 1.00 0.00 O ATOM 337 OD2 ASP 1 26 0.191 6.505 -9.470 1.00 0.00 O ATOM 0 H ASP 1 26 -0.424 11.384 -11.120 1.00 0.00 H new ATOM 0 HA ASP 1 26 -2.083 9.070 -10.407 1.00 0.00 H new ATOM 0 HB2 ASP 1 26 0.617 8.723 -10.538 1.00 0.00 H new ATOM 0 HB3 ASP 1 26 0.484 9.380 -8.919 1.00 0.00 H new ATOM 342 N ARG 1 27 -2.990 10.837 -8.885 1.00 0.00 N ATOM 343 CA ARG 1 27 -3.537 11.702 -7.846 1.00 0.00 C ATOM 344 C ARG 1 27 -3.211 11.174 -6.451 1.00 0.00 C ATOM 345 O ARG 1 27 -3.206 11.930 -5.480 1.00 0.00 O ATOM 346 CB ARG 1 27 -5.051 11.831 -8.015 1.00 0.00 C ATOM 347 CG ARG 1 27 -5.698 12.768 -7.008 1.00 0.00 C ATOM 348 CD ARG 1 27 -7.188 12.925 -7.267 1.00 0.00 C ATOM 349 NE ARG 1 27 -7.459 13.519 -8.575 1.00 0.00 N ATOM 350 CZ ARG 1 27 -7.574 12.819 -9.702 1.00 0.00 C ATOM 351 NH1 ARG 1 27 -7.442 11.498 -9.692 1.00 0.00 N ATOM 352 NH2 ARG 1 27 -7.823 13.444 -10.845 1.00 0.00 N ATOM 0 H ARG 1 27 -3.691 10.407 -9.488 1.00 0.00 H new ATOM 0 HA ARG 1 27 -3.075 12.684 -7.950 1.00 0.00 H new ATOM 0 HB2 ARG 1 27 -5.267 12.188 -9.022 1.00 0.00 H new ATOM 0 HB3 ARG 1 27 -5.504 10.844 -7.923 1.00 0.00 H new ATOM 0 HG2 ARG 1 27 -5.542 12.384 -6.000 1.00 0.00 H new ATOM 0 HG3 ARG 1 27 -5.215 13.744 -7.056 1.00 0.00 H new ATOM 0 HD2 ARG 1 27 -7.671 11.950 -7.205 1.00 0.00 H new ATOM 0 HD3 ARG 1 27 -7.627 13.548 -6.488 1.00 0.00 H new ATOM 0 HE ARG 1 27 -7.567 14.532 -8.628 1.00 0.00 H new ATOM 0 HH11 ARG 1 27 -7.251 11.011 -8.816 1.00 0.00 H new ATOM 0 HH12 ARG 1 27 -7.532 10.970 -10.560 1.00 0.00 H new ATOM 0 HH21 ARG 1 27 -7.926 14.459 -10.860 1.00 0.00 H new ATOM 0 HH22 ARG 1 27 -7.911 12.910 -11.710 1.00 0.00 H new ATOM 366 N CYS 1 28 -2.941 9.876 -6.354 1.00 0.00 N ATOM 367 CA CYS 1 28 -2.619 9.259 -5.071 1.00 0.00 C ATOM 368 C CYS 1 28 -1.107 9.124 -4.877 1.00 0.00 C ATOM 369 O CYS 1 28 -0.649 8.717 -3.809 1.00 0.00 O ATOM 370 CB CYS 1 28 -3.287 7.887 -4.961 1.00 0.00 C ATOM 371 SG CYS 1 28 -5.043 7.955 -4.475 1.00 0.00 S ATOM 0 H CYS 1 28 -2.939 9.232 -7.145 1.00 0.00 H new ATOM 0 HA CYS 1 28 -3.002 9.909 -4.284 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 -3.206 7.377 -5.921 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 -2.742 7.286 -4.233 1.00 0.00 H new ATOM 376 N CYS 1 29 -0.336 9.469 -5.906 1.00 0.00 N ATOM 377 CA CYS 1 29 1.120 9.383 -5.833 1.00 0.00 C ATOM 378 C CYS 1 29 1.767 10.624 -6.437 1.00 0.00 C ATOM 379 O CYS 1 29 1.491 10.983 -7.579 1.00 0.00 O ATOM 380 CB CYS 1 29 1.615 8.132 -6.560 1.00 0.00 C ATOM 381 SG CYS 1 29 1.026 6.569 -5.834 1.00 0.00 S ATOM 0 H CYS 1 29 -0.695 9.810 -6.798 1.00 0.00 H new ATOM 0 HA CYS 1 29 1.404 9.320 -4.782 1.00 0.00 H new ATOM 0 HB2 CYS 1 29 1.296 8.180 -7.601 1.00 0.00 H new ATOM 0 HB3 CYS 1 29 2.705 8.132 -6.560 1.00 0.00 H new ATOM 386 N ASN 1 30 2.627 11.278 -5.663 1.00 0.00 N ATOM 387 CA ASN 1 30 3.308 12.484 -6.124 1.00 0.00 C ATOM 388 C ASN 1 30 4.807 12.247 -6.292 1.00 0.00 C ATOM 389 O ASN 1 30 5.465 11.700 -5.402 1.00 0.00 O ATOM 390 CB ASN 1 30 3.062 13.633 -5.142 1.00 0.00 C ATOM 391 CG ASN 1 30 3.791 14.905 -5.532 1.00 0.00 C ATOM 392 OD1 ASN 1 30 4.469 15.517 -4.568 1.00 0.00 O flip ATOM 393 ND2 ASN 1 30 3.746 15.331 -6.686 1.00 0.00 N flip ATOM 0 H ASN 1 30 2.869 10.994 -4.714 1.00 0.00 H new ATOM 0 HA ASN 1 30 2.900 12.750 -7.099 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 1.992 13.835 -5.087 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 3.381 13.328 -4.145 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 3.212 14.828 -7.395 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 4.242 16.187 -6.933 1.00 0.00 H new ATOM 400 N ALA 1 31 5.335 12.669 -7.441 1.00 0.00 N ATOM 401 CA ALA 1 31 6.755 12.519 -7.741 1.00 0.00 C ATOM 402 C ALA 1 31 7.590 13.473 -6.900 1.00 0.00 C ATOM 403 O ALA 1 31 8.628 13.097 -6.356 1.00 0.00 O ATOM 404 CB ALA 1 31 7.011 12.778 -9.215 1.00 0.00 C ATOM 0 H ALA 1 31 4.796 13.119 -8.181 1.00 0.00 H new ATOM 0 HA ALA 1 31 7.045 11.496 -7.500 1.00 0.00 H new ATOM 0 HB1 ALA 1 31 8.074 12.663 -9.425 1.00 0.00 H new ATOM 0 HB2 ALA 1 31 6.443 12.065 -9.814 1.00 0.00 H new ATOM 0 HB3 ALA 1 31 6.699 13.792 -9.466 1.00 0.00 H new ATOM 410 N ALA 1 32 7.124 14.713 -6.802 1.00 0.00 N ATOM 411 CA ALA 1 32 7.821 15.737 -6.030 1.00 0.00 C ATOM 412 C ALA 1 32 8.112 15.262 -4.608 1.00 0.00 C ATOM 413 O ALA 1 32 8.986 15.802 -3.931 1.00 0.00 O ATOM 414 CB ALA 1 32 7.004 17.021 -6.004 1.00 0.00 C ATOM 0 H ALA 1 32 6.265 15.035 -7.248 1.00 0.00 H new ATOM 0 HA ALA 1 32 8.777 15.933 -6.516 1.00 0.00 H new ATOM 0 HB1 ALA 1 32 7.534 17.778 -5.425 1.00 0.00 H new ATOM 0 HB2 ALA 1 32 6.858 17.380 -7.023 1.00 0.00 H new ATOM 0 HB3 ALA 1 32 6.035 16.826 -5.545 1.00 0.00 H new ATOM 420 N THR 1 33 7.375 14.248 -4.162 1.00 0.00 N ATOM 421 CA THR 1 33 7.557 13.702 -2.825 1.00 0.00 C ATOM 422 C THR 1 33 7.933 12.229 -2.889 1.00 0.00 C ATOM 423 O THR 1 33 8.464 11.671 -1.929 1.00 0.00 O ATOM 424 CB THR 1 33 6.270 13.860 -2.010 1.00 0.00 C ATOM 425 OG1 THR 1 33 6.512 13.610 -0.637 1.00 0.00 O ATOM 426 CG2 THR 1 33 5.158 12.930 -2.458 1.00 0.00 C ATOM 0 H THR 1 33 6.646 13.789 -4.709 1.00 0.00 H new ATOM 0 HA THR 1 33 8.365 14.253 -2.343 1.00 0.00 H new ATOM 0 HB THR 1 33 5.949 14.889 -2.174 1.00 0.00 H new ATOM 0 HG1 THR 1 33 5.678 13.717 -0.133 1.00 0.00 H new ATOM 0 HG21 THR 1 33 4.276 13.094 -1.839 1.00 0.00 H new ATOM 0 HG22 THR 1 33 4.913 13.132 -3.501 1.00 0.00 H new ATOM 0 HG23 THR 1 33 5.486 11.895 -2.356 1.00 0.00 H new ATOM 434 N CYS 1 34 7.624 11.593 -4.015 1.00 0.00 N ATOM 435 CA CYS 1 34 7.898 10.179 -4.182 1.00 0.00 C ATOM 436 C CYS 1 34 7.190 9.406 -3.077 1.00 0.00 C ATOM 437 O CYS 1 34 7.756 8.508 -2.461 1.00 0.00 O ATOM 438 CB CYS 1 34 9.408 9.910 -4.158 1.00 0.00 C ATOM 439 SG CYS 1 34 10.054 9.177 -5.699 1.00 0.00 S ATOM 0 H CYS 1 34 7.185 12.038 -4.821 1.00 0.00 H new ATOM 0 HA CYS 1 34 7.524 9.848 -5.151 1.00 0.00 H new ATOM 0 HB2 CYS 1 34 9.931 10.847 -3.966 1.00 0.00 H new ATOM 0 HB3 CYS 1 34 9.635 9.242 -3.327 1.00 0.00 H new ATOM 444 N LYS 1 35 5.941 9.789 -2.825 1.00 0.00 N ATOM 445 CA LYS 1 35 5.141 9.156 -1.784 1.00 0.00 C ATOM 446 C LYS 1 35 3.669 9.545 -1.914 1.00 0.00 C ATOM 447 O LYS 1 35 3.325 10.489 -2.625 1.00 0.00 O ATOM 448 CB LYS 1 35 5.687 9.538 -0.398 1.00 0.00 C ATOM 449 CG LYS 1 35 4.816 10.516 0.380 1.00 0.00 C ATOM 450 CD LYS 1 35 5.417 10.837 1.739 1.00 0.00 C ATOM 451 CE LYS 1 35 4.363 11.346 2.708 1.00 0.00 C ATOM 452 NZ LYS 1 35 4.961 12.152 3.808 1.00 0.00 N ATOM 0 H LYS 1 35 5.462 10.535 -3.329 1.00 0.00 H new ATOM 0 HA LYS 1 35 5.210 8.075 -1.902 1.00 0.00 H new ATOM 0 HB2 LYS 1 35 5.808 8.630 0.193 1.00 0.00 H new ATOM 0 HB3 LYS 1 35 6.679 9.973 -0.520 1.00 0.00 H new ATOM 0 HG2 LYS 1 35 4.698 11.436 -0.193 1.00 0.00 H new ATOM 0 HG3 LYS 1 35 3.820 10.093 0.512 1.00 0.00 H new ATOM 0 HD2 LYS 1 35 5.889 9.944 2.149 1.00 0.00 H new ATOM 0 HD3 LYS 1 35 6.199 11.587 1.624 1.00 0.00 H new ATOM 0 HE2 LYS 1 35 3.636 11.953 2.168 1.00 0.00 H new ATOM 0 HE3 LYS 1 35 3.821 10.500 3.131 1.00 0.00 H new ATOM 0 HZ1 LYS 1 35 4.209 12.480 4.447 1.00 0.00 H new ATOM 0 HZ2 LYS 1 35 5.636 11.566 4.340 1.00 0.00 H new ATOM 0 HZ3 LYS 1 35 5.457 12.973 3.407 1.00 0.00 H new ATOM 466 N LEU 1 36 2.804 8.805 -1.223 1.00 0.00 N ATOM 467 CA LEU 1 36 1.367 9.063 -1.259 1.00 0.00 C ATOM 468 C LEU 1 36 1.063 10.538 -1.011 1.00 0.00 C ATOM 469 O LEU 1 36 1.699 11.183 -0.178 1.00 0.00 O ATOM 470 CB LEU 1 36 0.647 8.202 -0.219 1.00 0.00 C ATOM 471 CG LEU 1 36 0.505 6.722 -0.581 1.00 0.00 C ATOM 472 CD1 LEU 1 36 0.539 5.861 0.671 1.00 0.00 C ATOM 473 CD2 LEU 1 36 -0.782 6.486 -1.357 1.00 0.00 C ATOM 0 H LEU 1 36 3.075 8.020 -0.630 1.00 0.00 H new ATOM 0 HA LEU 1 36 1.006 8.802 -2.254 1.00 0.00 H new ATOM 0 HB2 LEU 1 36 1.184 8.278 0.726 1.00 0.00 H new ATOM 0 HB3 LEU 1 36 -0.348 8.616 -0.054 1.00 0.00 H new ATOM 0 HG LEU 1 36 1.346 6.439 -1.214 1.00 0.00 H new ATOM 0 HD11 LEU 1 36 0.437 4.812 0.394 1.00 0.00 H new ATOM 0 HD12 LEU 1 36 1.487 6.009 1.189 1.00 0.00 H new ATOM 0 HD13 LEU 1 36 -0.282 6.144 1.330 1.00 0.00 H new ATOM 0 HD21 LEU 1 36 -0.868 5.428 -1.607 1.00 0.00 H new ATOM 0 HD22 LEU 1 36 -1.635 6.785 -0.747 1.00 0.00 H new ATOM 0 HD23 LEU 1 36 -0.767 7.075 -2.274 1.00 0.00 H new ATOM 485 N THR 1 37 0.084 11.063 -1.741 1.00 0.00 N ATOM 486 CA THR 1 37 -0.310 12.460 -1.604 1.00 0.00 C ATOM 487 C THR 1 37 -1.442 12.606 -0.589 1.00 0.00 C ATOM 488 O THR 1 37 -2.069 11.619 -0.202 1.00 0.00 O ATOM 489 CB THR 1 37 -0.747 13.025 -2.958 1.00 0.00 C ATOM 490 OG1 THR 1 37 -2.082 12.655 -3.250 1.00 0.00 O ATOM 491 CG2 THR 1 37 0.119 12.561 -4.111 1.00 0.00 C ATOM 0 H THR 1 37 -0.452 10.541 -2.434 1.00 0.00 H new ATOM 0 HA THR 1 37 0.552 13.023 -1.246 1.00 0.00 H new ATOM 0 HB THR 1 37 -0.648 14.106 -2.862 1.00 0.00 H new ATOM 0 HG1 THR 1 37 -2.116 12.215 -4.125 1.00 0.00 H new ATOM 0 HG21 THR 1 37 -0.247 12.999 -5.040 1.00 0.00 H new ATOM 0 HG22 THR 1 37 1.149 12.876 -3.942 1.00 0.00 H new ATOM 0 HG23 THR 1 37 0.079 11.474 -4.182 1.00 0.00 H new ATOM 499 N PRO 1 38 -1.723 13.843 -0.142 1.00 0.00 N ATOM 500 CA PRO 1 38 -2.788 14.105 0.832 1.00 0.00 C ATOM 501 C PRO 1 38 -4.114 13.475 0.420 1.00 0.00 C ATOM 502 O PRO 1 38 -4.693 13.837 -0.604 1.00 0.00 O ATOM 503 CB PRO 1 38 -2.896 15.631 0.836 1.00 0.00 C ATOM 504 CG PRO 1 38 -1.546 16.105 0.423 1.00 0.00 C ATOM 505 CD PRO 1 38 -1.028 15.080 -0.549 1.00 0.00 C ATOM 0 HA PRO 1 38 -2.563 13.679 1.810 1.00 0.00 H new ATOM 0 HB2 PRO 1 38 -3.665 15.976 0.145 1.00 0.00 H new ATOM 0 HB3 PRO 1 38 -3.163 16.007 1.824 1.00 0.00 H new ATOM 0 HG2 PRO 1 38 -1.603 17.090 -0.041 1.00 0.00 H new ATOM 0 HG3 PRO 1 38 -0.884 16.196 1.284 1.00 0.00 H new ATOM 0 HD2 PRO 1 38 -1.259 15.350 -1.579 1.00 0.00 H new ATOM 0 HD3 PRO 1 38 0.055 14.974 -0.482 1.00 0.00 H new ATOM 513 N GLY 1 39 -4.587 12.529 1.225 1.00 0.00 N ATOM 514 CA GLY 1 39 -5.840 11.860 0.927 1.00 0.00 C ATOM 515 C GLY 1 39 -5.640 10.438 0.432 1.00 0.00 C ATOM 516 O GLY 1 39 -6.580 9.808 -0.053 1.00 0.00 O ATOM 0 H GLY 1 39 -4.125 12.214 2.078 1.00 0.00 H new ATOM 0 HA2 GLY 1 39 -6.461 11.845 1.822 1.00 0.00 H new ATOM 0 HA3 GLY 1 39 -6.382 12.431 0.173 1.00 0.00 H new ATOM 520 N SER 1 40 -4.416 9.932 0.554 1.00 0.00 N ATOM 521 CA SER 1 40 -4.102 8.577 0.115 1.00 0.00 C ATOM 522 C SER 1 40 -3.098 7.922 1.058 1.00 0.00 C ATOM 523 O SER 1 40 -2.021 8.462 1.305 1.00 0.00 O ATOM 524 CB SER 1 40 -3.545 8.595 -1.309 1.00 0.00 C ATOM 525 OG SER 1 40 -4.211 9.560 -2.106 1.00 0.00 O ATOM 0 H SER 1 40 -3.626 10.440 0.953 1.00 0.00 H new ATOM 0 HA SER 1 40 -5.023 7.994 0.129 1.00 0.00 H new ATOM 0 HB2 SER 1 40 -2.478 8.815 -1.282 1.00 0.00 H new ATOM 0 HB3 SER 1 40 -3.656 7.608 -1.759 1.00 0.00 H new ATOM 0 HG SER 1 40 -4.747 9.106 -2.789 1.00 0.00 H new ATOM 531 N GLN 1 41 -3.461 6.759 1.588 1.00 0.00 N ATOM 532 CA GLN 1 41 -2.591 6.034 2.508 1.00 0.00 C ATOM 533 C GLN 1 41 -2.113 4.717 1.900 1.00 0.00 C ATOM 534 O GLN 1 41 -1.049 4.210 2.256 1.00 0.00 O ATOM 535 CB GLN 1 41 -3.325 5.761 3.822 1.00 0.00 C ATOM 536 CG GLN 1 41 -3.312 6.940 4.782 1.00 0.00 C ATOM 537 CD GLN 1 41 -3.264 6.508 6.235 1.00 0.00 C ATOM 538 OE1 GLN 1 41 -4.143 5.584 6.606 1.00 0.00 O flip ATOM 539 NE2 GLN 1 41 -2.447 6.998 7.014 1.00 0.00 N flip ATOM 0 H GLN 1 41 -4.351 6.298 1.397 1.00 0.00 H new ATOM 0 HA GLN 1 41 -1.718 6.657 2.702 1.00 0.00 H new ATOM 0 HB2 GLN 1 41 -4.359 5.493 3.602 1.00 0.00 H new ATOM 0 HB3 GLN 1 41 -2.870 4.900 4.311 1.00 0.00 H new ATOM 0 HG2 GLN 1 41 -2.450 7.571 4.566 1.00 0.00 H new ATOM 0 HG3 GLN 1 41 -4.201 7.548 4.617 1.00 0.00 H new ATOM 0 HE21 GLN 1 41 -1.790 7.706 6.685 1.00 0.00 H new ATOM 0 HE22 GLN 1 41 -2.427 6.697 7.988 1.00 0.00 H new ATOM 548 N CYS 1 42 -2.908 4.163 0.991 1.00 0.00 N ATOM 549 CA CYS 1 42 -2.569 2.899 0.346 1.00 0.00 C ATOM 550 C CYS 1 42 -2.803 2.960 -1.159 1.00 0.00 C ATOM 551 O CYS 1 42 -3.938 2.876 -1.625 1.00 0.00 O ATOM 552 CB CYS 1 42 -3.389 1.770 0.952 1.00 0.00 C ATOM 553 SG CYS 1 42 -2.433 0.244 1.216 1.00 0.00 S ATOM 0 H CYS 1 42 -3.792 4.569 0.684 1.00 0.00 H new ATOM 0 HA CYS 1 42 -1.509 2.711 0.514 1.00 0.00 H new ATOM 0 HB2 CYS 1 42 -3.801 2.101 1.905 1.00 0.00 H new ATOM 0 HB3 CYS 1 42 -4.233 1.552 0.298 1.00 0.00 H new ATOM 558 N ASN 1 43 -1.719 3.100 -1.914 1.00 0.00 N ATOM 559 CA ASN 1 43 -1.801 3.166 -3.369 1.00 0.00 C ATOM 560 C ASN 1 43 -1.552 1.798 -4.003 1.00 0.00 C ATOM 561 O ASN 1 43 -1.697 1.632 -5.214 1.00 0.00 O ATOM 562 CB ASN 1 43 -0.785 4.173 -3.905 1.00 0.00 C ATOM 563 CG ASN 1 43 0.644 3.753 -3.620 1.00 0.00 C ATOM 564 OD1 ASN 1 43 1.015 3.513 -2.471 1.00 0.00 O ATOM 565 ND2 ASN 1 43 1.455 3.663 -4.668 1.00 0.00 N ATOM 0 H ASN 1 43 -0.772 3.170 -1.542 1.00 0.00 H new ATOM 0 HA ASN 1 43 -2.809 3.487 -3.633 1.00 0.00 H new ATOM 0 HB2 ASN 1 43 -0.921 4.286 -4.981 1.00 0.00 H new ATOM 0 HB3 ASN 1 43 -0.971 5.149 -3.456 1.00 0.00 H new ATOM 0 HD21 ASN 1 43 2.428 3.386 -4.538 1.00 0.00 H new ATOM 0 HD22 ASN 1 43 1.105 3.871 -5.603 1.00 0.00 H new ATOM 572 N TYR 1 44 -1.173 0.823 -3.182 1.00 0.00 N ATOM 573 CA TYR 1 44 -0.901 -0.525 -3.669 1.00 0.00 C ATOM 574 C TYR 1 44 -0.533 -1.436 -2.500 1.00 0.00 C ATOM 575 O TYR 1 44 0.282 -1.074 -1.652 1.00 0.00 O ATOM 576 CB TYR 1 44 0.212 -0.499 -4.727 1.00 0.00 C ATOM 577 CG TYR 1 44 1.580 -0.852 -4.192 1.00 0.00 C ATOM 578 CD1 TYR 1 44 1.896 -2.163 -3.871 1.00 0.00 C ATOM 579 CD2 TYR 1 44 2.547 0.125 -4.001 1.00 0.00 C ATOM 580 CE1 TYR 1 44 3.135 -2.495 -3.373 1.00 0.00 C ATOM 581 CE2 TYR 1 44 3.794 -0.197 -3.505 1.00 0.00 C ATOM 582 CZ TYR 1 44 4.085 -1.510 -3.191 1.00 0.00 C ATOM 583 OH TYR 1 44 5.325 -1.837 -2.694 1.00 0.00 O ATOM 0 H TYR 1 44 -1.047 0.941 -2.177 1.00 0.00 H new ATOM 0 HA TYR 1 44 -1.799 -0.922 -4.142 1.00 0.00 H new ATOM 0 HB2 TYR 1 44 -0.045 -1.195 -5.526 1.00 0.00 H new ATOM 0 HB3 TYR 1 44 0.253 0.495 -5.171 1.00 0.00 H new ATOM 0 HD1 TYR 1 44 1.157 -2.937 -4.014 1.00 0.00 H new ATOM 0 HD2 TYR 1 44 2.320 1.153 -4.244 1.00 0.00 H new ATOM 0 HE1 TYR 1 44 3.363 -3.521 -3.126 1.00 0.00 H new ATOM 0 HE2 TYR 1 44 4.538 0.573 -3.363 1.00 0.00 H new ATOM 0 HH TYR 1 44 5.875 -1.028 -2.628 1.00 0.00 H new ATOM 593 N GLY 1 45 -1.159 -2.603 -2.447 1.00 0.00 N ATOM 594 CA GLY 1 45 -0.911 -3.534 -1.363 1.00 0.00 C ATOM 595 C GLY 1 45 -2.189 -4.194 -0.872 1.00 0.00 C ATOM 596 O GLY 1 45 -3.290 -3.787 -1.245 1.00 0.00 O ATOM 0 H GLY 1 45 -1.837 -2.923 -3.138 1.00 0.00 H new ATOM 0 HA2 GLY 1 45 -0.213 -4.301 -1.697 1.00 0.00 H new ATOM 0 HA3 GLY 1 45 -0.434 -3.008 -0.536 1.00 0.00 H new ATOM 600 N GLU 1 46 -2.041 -5.220 -0.043 1.00 0.00 N ATOM 601 CA GLU 1 46 -3.182 -5.959 0.491 1.00 0.00 C ATOM 602 C GLU 1 46 -4.165 -5.066 1.246 1.00 0.00 C ATOM 603 O GLU 1 46 -5.379 -5.185 1.079 1.00 0.00 O ATOM 604 CB GLU 1 46 -2.684 -7.057 1.430 1.00 0.00 C ATOM 605 CG GLU 1 46 -2.276 -8.334 0.714 1.00 0.00 C ATOM 606 CD GLU 1 46 -1.263 -8.087 -0.387 1.00 0.00 C ATOM 607 OE1 GLU 1 46 -1.660 -7.578 -1.456 1.00 0.00 O ATOM 608 OE2 GLU 1 46 -0.072 -8.403 -0.180 1.00 0.00 O ATOM 0 H GLU 1 46 -1.135 -5.562 0.277 1.00 0.00 H new ATOM 0 HA GLU 1 46 -3.713 -6.385 -0.360 1.00 0.00 H new ATOM 0 HB2 GLU 1 46 -1.832 -6.680 1.996 1.00 0.00 H new ATOM 0 HB3 GLU 1 46 -3.468 -7.290 2.151 1.00 0.00 H new ATOM 0 HG2 GLU 1 46 -1.858 -9.034 1.437 1.00 0.00 H new ATOM 0 HG3 GLU 1 46 -3.161 -8.806 0.289 1.00 0.00 H new ATOM 615 N CYS 1 47 -3.638 -4.203 2.103 1.00 0.00 N ATOM 616 CA CYS 1 47 -4.473 -3.324 2.920 1.00 0.00 C ATOM 617 C CYS 1 47 -5.109 -2.187 2.119 1.00 0.00 C ATOM 618 O CYS 1 47 -6.040 -1.541 2.597 1.00 0.00 O ATOM 619 CB CYS 1 47 -3.637 -2.743 4.058 1.00 0.00 C ATOM 620 SG CYS 1 47 -3.686 -3.724 5.587 1.00 0.00 S ATOM 0 H CYS 1 47 -2.635 -4.090 2.253 1.00 0.00 H new ATOM 0 HA CYS 1 47 -5.289 -3.931 3.312 1.00 0.00 H new ATOM 0 HB2 CYS 1 47 -2.602 -2.656 3.727 1.00 0.00 H new ATOM 0 HB3 CYS 1 47 -3.988 -1.734 4.274 1.00 0.00 H new ATOM 625 N CYS 1 48 -4.598 -1.916 0.926 1.00 0.00 N ATOM 626 CA CYS 1 48 -5.126 -0.824 0.116 1.00 0.00 C ATOM 627 C CYS 1 48 -6.537 -1.088 -0.391 1.00 0.00 C ATOM 628 O CYS 1 48 -6.908 -2.217 -0.712 1.00 0.00 O ATOM 629 CB CYS 1 48 -4.193 -0.536 -1.056 1.00 0.00 C ATOM 630 SG CYS 1 48 -2.440 -0.612 -0.608 1.00 0.00 S ATOM 0 H CYS 1 48 -3.827 -2.430 0.500 1.00 0.00 H new ATOM 0 HA CYS 1 48 -5.182 0.049 0.766 1.00 0.00 H new ATOM 0 HB2 CYS 1 48 -4.389 -1.253 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS 1 48 -4.417 0.453 -1.455 1.00 0.00 H new ATOM 635 N ASP 1 49 -7.309 -0.008 -0.457 1.00 0.00 N ATOM 636 CA ASP 1 49 -8.687 -0.048 -0.921 1.00 0.00 C ATOM 637 C ASP 1 49 -9.211 1.376 -1.071 1.00 0.00 C ATOM 638 O ASP 1 49 -9.385 2.089 -0.083 1.00 0.00 O ATOM 639 CB ASP 1 49 -9.561 -0.832 0.060 1.00 0.00 C ATOM 640 CG ASP 1 49 -10.735 -1.505 -0.623 1.00 0.00 C ATOM 641 OD1 ASP 1 49 -10.533 -2.100 -1.703 1.00 0.00 O ATOM 642 OD2 ASP 1 49 -11.857 -1.438 -0.078 1.00 0.00 O ATOM 0 H ASP 1 49 -6.992 0.924 -0.188 1.00 0.00 H new ATOM 0 HA ASP 1 49 -8.723 -0.551 -1.887 1.00 0.00 H new ATOM 0 HB2 ASP 1 49 -8.954 -1.586 0.560 1.00 0.00 H new ATOM 0 HB3 ASP 1 49 -9.931 -0.157 0.832 1.00 0.00 H new ATOM 647 N GLN 1 50 -9.436 1.797 -2.311 1.00 0.00 N ATOM 648 CA GLN 1 50 -9.916 3.148 -2.580 1.00 0.00 C ATOM 649 C GLN 1 50 -8.861 4.176 -2.176 1.00 0.00 C ATOM 650 O GLN 1 50 -9.187 5.285 -1.753 1.00 0.00 O ATOM 651 CB GLN 1 50 -11.223 3.414 -1.828 1.00 0.00 C ATOM 652 CG GLN 1 50 -11.934 4.682 -2.273 1.00 0.00 C ATOM 653 CD GLN 1 50 -13.104 4.401 -3.194 1.00 0.00 C ATOM 654 OE1 GLN 1 50 -14.241 4.774 -2.905 1.00 0.00 O ATOM 655 NE2 GLN 1 50 -12.831 3.739 -4.313 1.00 0.00 N ATOM 0 H GLN 1 50 -9.294 1.225 -3.143 1.00 0.00 H new ATOM 0 HA GLN 1 50 -10.105 3.238 -3.650 1.00 0.00 H new ATOM 0 HB2 GLN 1 50 -11.892 2.565 -1.967 1.00 0.00 H new ATOM 0 HB3 GLN 1 50 -11.011 3.482 -0.761 1.00 0.00 H new ATOM 0 HG2 GLN 1 50 -12.289 5.222 -1.395 1.00 0.00 H new ATOM 0 HG3 GLN 1 50 -11.223 5.333 -2.782 1.00 0.00 H new ATOM 0 HE21 GLN 1 50 -11.874 3.449 -4.513 1.00 0.00 H new ATOM 0 HE22 GLN 1 50 -13.578 3.521 -4.972 1.00 0.00 H new ATOM 664 N CYS 1 51 -7.594 3.790 -2.310 1.00 0.00 N ATOM 665 CA CYS 1 51 -6.475 4.661 -1.962 1.00 0.00 C ATOM 666 C CYS 1 51 -6.429 4.931 -0.459 1.00 0.00 C ATOM 667 O CYS 1 51 -5.924 5.965 -0.021 1.00 0.00 O ATOM 668 CB CYS 1 51 -6.554 5.982 -2.733 1.00 0.00 C ATOM 669 SG CYS 1 51 -5.571 6.005 -4.267 1.00 0.00 S ATOM 0 H CYS 1 51 -7.316 2.873 -2.660 1.00 0.00 H new ATOM 0 HA CYS 1 51 -5.557 4.145 -2.244 1.00 0.00 H new ATOM 0 HB2 CYS 1 51 -7.596 6.186 -2.978 1.00 0.00 H new ATOM 0 HB3 CYS 1 51 -6.215 6.790 -2.085 1.00 0.00 H new ATOM 674 N ARG 1 52 -6.950 3.992 0.327 1.00 0.00 N ATOM 675 CA ARG 1 52 -6.959 4.129 1.781 1.00 0.00 C ATOM 676 C ARG 1 52 -6.718 2.778 2.448 1.00 0.00 C ATOM 677 O ARG 1 52 -7.134 1.741 1.931 1.00 0.00 O ATOM 678 CB ARG 1 52 -8.291 4.715 2.252 1.00 0.00 C ATOM 679 CG ARG 1 52 -8.382 6.224 2.091 1.00 0.00 C ATOM 680 CD ARG 1 52 -9.009 6.879 3.311 1.00 0.00 C ATOM 681 NE ARG 1 52 -8.403 8.174 3.610 1.00 0.00 N ATOM 682 CZ ARG 1 52 -8.700 9.299 2.963 1.00 0.00 C ATOM 683 NH1 ARG 1 52 -9.594 9.293 1.982 1.00 0.00 N ATOM 684 NH2 ARG 1 52 -8.103 10.434 3.299 1.00 0.00 N ATOM 0 H ARG 1 52 -7.371 3.129 -0.018 1.00 0.00 H new ATOM 0 HA ARG 1 52 -6.155 4.807 2.066 1.00 0.00 H new ATOM 0 HB2 ARG 1 52 -9.102 4.249 1.692 1.00 0.00 H new ATOM 0 HB3 ARG 1 52 -8.440 4.460 3.301 1.00 0.00 H new ATOM 0 HG2 ARG 1 52 -7.385 6.634 1.929 1.00 0.00 H new ATOM 0 HG3 ARG 1 52 -8.972 6.461 1.206 1.00 0.00 H new ATOM 0 HD2 ARG 1 52 -10.078 7.009 3.143 1.00 0.00 H new ATOM 0 HD3 ARG 1 52 -8.900 6.220 4.172 1.00 0.00 H new ATOM 0 HE ARG 1 52 -7.712 8.219 4.359 1.00 0.00 H new ATOM 0 HH11 ARG 1 52 -10.058 8.423 1.720 1.00 0.00 H new ATOM 0 HH12 ARG 1 52 -9.817 10.158 1.490 1.00 0.00 H new ATOM 0 HH21 ARG 1 52 -7.416 10.445 4.053 1.00 0.00 H new ATOM 0 HH22 ARG 1 52 -8.330 11.296 2.803 1.00 0.00 H new ATOM 698 N PHE 1 53 -6.041 2.790 3.595 1.00 0.00 N ATOM 699 CA PHE 1 53 -5.754 1.552 4.312 1.00 0.00 C ATOM 700 C PHE 1 53 -7.035 0.870 4.750 1.00 0.00 C ATOM 701 O PHE 1 53 -7.988 1.522 5.179 1.00 0.00 O ATOM 702 CB PHE 1 53 -4.864 1.805 5.534 1.00 0.00 C ATOM 703 CG PHE 1 53 -3.442 2.128 5.183 1.00 0.00 C ATOM 704 CD1 PHE 1 53 -2.850 1.561 4.070 1.00 0.00 C ATOM 705 CD2 PHE 1 53 -2.698 2.994 5.965 1.00 0.00 C ATOM 706 CE1 PHE 1 53 -1.548 1.848 3.739 1.00 0.00 C ATOM 707 CE2 PHE 1 53 -1.387 3.287 5.639 1.00 0.00 C ATOM 708 CZ PHE 1 53 -0.811 2.712 4.523 1.00 0.00 C ATOM 0 H PHE 1 53 -5.685 3.634 4.043 1.00 0.00 H new ATOM 0 HA PHE 1 53 -5.219 0.899 3.622 1.00 0.00 H new ATOM 0 HB2 PHE 1 53 -5.282 2.628 6.114 1.00 0.00 H new ATOM 0 HB3 PHE 1 53 -4.880 0.923 6.174 1.00 0.00 H new ATOM 0 HD1 PHE 1 53 -3.419 0.883 3.452 1.00 0.00 H new ATOM 0 HD2 PHE 1 53 -3.146 3.445 6.838 1.00 0.00 H new ATOM 0 HE1 PHE 1 53 -1.101 1.397 2.865 1.00 0.00 H new ATOM 0 HE2 PHE 1 53 -0.814 3.964 6.256 1.00 0.00 H new ATOM 0 HZ PHE 1 53 0.213 2.938 4.265 1.00 0.00 H new ATOM 718 N LYS 1 54 -7.046 -0.448 4.646 1.00 0.00 N ATOM 719 CA LYS 1 54 -8.209 -1.226 5.039 1.00 0.00 C ATOM 720 C LYS 1 54 -8.415 -1.135 6.546 1.00 0.00 C ATOM 721 O LYS 1 54 -7.702 -1.775 7.315 1.00 0.00 O ATOM 722 CB LYS 1 54 -8.041 -2.686 4.613 1.00 0.00 C ATOM 723 CG LYS 1 54 -8.858 -3.055 3.386 1.00 0.00 C ATOM 724 CD LYS 1 54 -8.113 -4.032 2.491 1.00 0.00 C ATOM 725 CE LYS 1 54 -8.800 -4.186 1.145 1.00 0.00 C ATOM 726 NZ LYS 1 54 -8.725 -5.584 0.639 1.00 0.00 N ATOM 0 H LYS 1 54 -6.265 -1.001 4.294 1.00 0.00 H new ATOM 0 HA LYS 1 54 -9.088 -0.819 4.540 1.00 0.00 H new ATOM 0 HB2 LYS 1 54 -6.987 -2.879 4.410 1.00 0.00 H new ATOM 0 HB3 LYS 1 54 -8.330 -3.334 5.441 1.00 0.00 H new ATOM 0 HG2 LYS 1 54 -9.805 -3.496 3.698 1.00 0.00 H new ATOM 0 HG3 LYS 1 54 -9.096 -2.153 2.822 1.00 0.00 H new ATOM 0 HD2 LYS 1 54 -7.091 -3.684 2.342 1.00 0.00 H new ATOM 0 HD3 LYS 1 54 -8.051 -5.003 2.982 1.00 0.00 H new ATOM 0 HE2 LYS 1 54 -9.845 -3.888 1.235 1.00 0.00 H new ATOM 0 HE3 LYS 1 54 -8.338 -3.513 0.423 1.00 0.00 H new ATOM 0 HZ1 LYS 1 54 -9.205 -5.646 -0.281 1.00 0.00 H new ATOM 0 HZ2 LYS 1 54 -7.728 -5.860 0.529 1.00 0.00 H new ATOM 0 HZ3 LYS 1 54 -9.189 -6.223 1.316 1.00 0.00 H new ATOM 740 N LYS 1 55 -9.390 -0.325 6.961 1.00 0.00 N ATOM 741 CA LYS 1 55 -9.693 -0.135 8.381 1.00 0.00 C ATOM 742 C LYS 1 55 -9.395 -1.396 9.185 1.00 0.00 C ATOM 743 O LYS 1 55 -9.861 -2.487 8.844 1.00 0.00 O ATOM 744 CB LYS 1 55 -11.159 0.262 8.560 1.00 0.00 C ATOM 745 CG LYS 1 55 -11.529 0.586 9.998 1.00 0.00 C ATOM 746 CD LYS 1 55 -10.992 1.944 10.420 1.00 0.00 C ATOM 747 CE LYS 1 55 -10.824 2.033 11.928 1.00 0.00 C ATOM 748 NZ LYS 1 55 -9.433 1.713 12.352 1.00 0.00 N ATOM 0 H LYS 1 55 -9.986 0.212 6.331 1.00 0.00 H new ATOM 0 HA LYS 1 55 -9.054 0.665 8.755 1.00 0.00 H new ATOM 0 HB2 LYS 1 55 -11.371 1.129 7.935 1.00 0.00 H new ATOM 0 HB3 LYS 1 55 -11.793 -0.550 8.204 1.00 0.00 H new ATOM 0 HG2 LYS 1 55 -12.613 0.573 10.107 1.00 0.00 H new ATOM 0 HG3 LYS 1 55 -11.132 -0.185 10.659 1.00 0.00 H new ATOM 0 HD2 LYS 1 55 -10.033 2.124 9.935 1.00 0.00 H new ATOM 0 HD3 LYS 1 55 -11.672 2.726 10.082 1.00 0.00 H new ATOM 0 HE2 LYS 1 55 -11.084 3.037 12.263 1.00 0.00 H new ATOM 0 HE3 LYS 1 55 -11.518 1.346 12.412 1.00 0.00 H new ATOM 0 HZ1 LYS 1 55 -9.360 1.785 13.387 1.00 0.00 H new ATOM 0 HZ2 LYS 1 55 -9.193 0.746 12.055 1.00 0.00 H new ATOM 0 HZ3 LYS 1 55 -8.773 2.384 11.911 1.00 0.00 H new ATOM 762 N ALA 1 56 -8.604 -1.243 10.247 1.00 0.00 N ATOM 763 CA ALA 1 56 -8.236 -2.373 11.089 1.00 0.00 C ATOM 764 C ALA 1 56 -9.423 -3.293 11.306 1.00 0.00 C ATOM 765 O ALA 1 56 -10.514 -2.846 11.660 1.00 0.00 O ATOM 766 CB ALA 1 56 -7.695 -1.906 12.426 1.00 0.00 C ATOM 0 H ALA 1 56 -8.209 -0.350 10.541 1.00 0.00 H new ATOM 0 HA ALA 1 56 -7.451 -2.926 10.572 1.00 0.00 H new ATOM 0 HB1 ALA 1 56 -7.429 -2.771 13.033 1.00 0.00 H new ATOM 0 HB2 ALA 1 56 -6.811 -1.289 12.265 1.00 0.00 H new ATOM 0 HB3 ALA 1 56 -8.456 -1.321 12.942 1.00 0.00 H new ATOM 772 N GLY 1 57 -9.212 -4.573 11.068 1.00 0.00 N ATOM 773 CA GLY 1 57 -10.287 -5.531 11.219 1.00 0.00 C ATOM 774 C GLY 1 57 -10.648 -6.172 9.897 1.00 0.00 C ATOM 775 O GLY 1 57 -11.370 -7.169 9.857 1.00 0.00 O ATOM 0 H GLY 1 57 -8.319 -4.969 10.774 1.00 0.00 H new ATOM 0 HA2 GLY 1 57 -9.991 -6.302 11.930 1.00 0.00 H new ATOM 0 HA3 GLY 1 57 -11.163 -5.034 11.635 1.00 0.00 H new ATOM 779 N THR 1 58 -10.126 -5.606 8.811 1.00 0.00 N ATOM 780 CA THR 1 58 -10.372 -6.139 7.481 1.00 0.00 C ATOM 781 C THR 1 58 -9.479 -7.350 7.237 1.00 0.00 C ATOM 782 O THR 1 58 -8.254 -7.244 7.282 1.00 0.00 O ATOM 783 CB THR 1 58 -10.098 -5.072 6.422 1.00 0.00 C ATOM 784 OG1 THR 1 58 -10.959 -3.960 6.591 1.00 0.00 O ATOM 785 CG2 THR 1 58 -10.274 -5.582 5.011 1.00 0.00 C ATOM 0 H THR 1 58 -9.530 -4.778 8.830 1.00 0.00 H new ATOM 0 HA THR 1 58 -11.417 -6.441 7.412 1.00 0.00 H new ATOM 0 HB THR 1 58 -9.056 -4.783 6.562 1.00 0.00 H new ATOM 0 HG1 THR 1 58 -10.646 -3.415 7.343 1.00 0.00 H new ATOM 0 HG21 THR 1 58 -10.065 -4.778 4.305 1.00 0.00 H new ATOM 0 HG22 THR 1 58 -9.585 -6.408 4.834 1.00 0.00 H new ATOM 0 HG23 THR 1 58 -11.298 -5.928 4.874 1.00 0.00 H new ATOM 793 N VAL 1 59 -10.091 -8.502 6.993 1.00 0.00 N ATOM 794 CA VAL 1 59 -9.331 -9.721 6.762 1.00 0.00 C ATOM 795 C VAL 1 59 -8.794 -9.786 5.335 1.00 0.00 C ATOM 796 O VAL 1 59 -9.563 -9.818 4.374 1.00 0.00 O ATOM 797 CB VAL 1 59 -10.180 -10.981 7.035 1.00 0.00 C ATOM 798 CG1 VAL 1 59 -11.370 -11.043 6.089 1.00 0.00 C ATOM 799 CG2 VAL 1 59 -9.328 -12.238 6.918 1.00 0.00 C ATOM 0 H VAL 1 59 -11.104 -8.617 6.950 1.00 0.00 H new ATOM 0 HA VAL 1 59 -8.493 -9.697 7.459 1.00 0.00 H new ATOM 0 HB VAL 1 59 -10.561 -10.923 8.055 1.00 0.00 H new ATOM 0 HG11 VAL 1 59 -11.955 -11.939 6.298 1.00 0.00 H new ATOM 0 HG12 VAL 1 59 -11.994 -10.161 6.231 1.00 0.00 H new ATOM 0 HG13 VAL 1 59 -11.015 -11.074 5.059 1.00 0.00 H new ATOM 0 HG21 VAL 1 59 -9.945 -13.115 7.114 1.00 0.00 H new ATOM 0 HG22 VAL 1 59 -8.913 -12.304 5.912 1.00 0.00 H new ATOM 0 HG23 VAL 1 59 -8.516 -12.196 7.644 1.00 0.00 H new ATOM 809 N CYS 1 60 -7.471 -9.813 5.203 1.00 0.00 N ATOM 810 CA CYS 1 60 -6.840 -9.883 3.886 1.00 0.00 C ATOM 811 C CYS 1 60 -6.326 -11.291 3.586 1.00 0.00 C ATOM 812 O CYS 1 60 -6.173 -11.670 2.425 1.00 0.00 O ATOM 813 CB CYS 1 60 -5.680 -8.894 3.786 1.00 0.00 C ATOM 814 SG CYS 1 60 -6.059 -7.227 4.409 1.00 0.00 S ATOM 0 H CYS 1 60 -6.817 -9.788 5.986 1.00 0.00 H new ATOM 0 HA CYS 1 60 -7.603 -9.624 3.152 1.00 0.00 H new ATOM 0 HB2 CYS 1 60 -4.830 -9.292 4.341 1.00 0.00 H new ATOM 0 HB3 CYS 1 60 -5.372 -8.818 2.743 1.00 0.00 H new ATOM 819 N ARG 1 61 -6.043 -12.055 4.637 1.00 0.00 N ATOM 820 CA ARG 1 61 -5.525 -13.414 4.483 1.00 0.00 C ATOM 821 C ARG 1 61 -6.014 -14.326 5.606 1.00 0.00 C ATOM 822 O ARG 1 61 -6.781 -13.910 6.475 1.00 0.00 O ATOM 823 CB ARG 1 61 -3.990 -13.398 4.456 1.00 0.00 C ATOM 824 CG ARG 1 61 -3.393 -14.116 3.253 1.00 0.00 C ATOM 825 CD ARG 1 61 -2.049 -14.772 3.573 1.00 0.00 C ATOM 826 NE ARG 1 61 -1.289 -14.056 4.601 1.00 0.00 N ATOM 827 CZ ARG 1 61 -0.870 -12.798 4.479 1.00 0.00 C ATOM 828 NH1 ARG 1 61 -1.089 -12.120 3.360 1.00 0.00 N ATOM 829 NH2 ARG 1 61 -0.215 -12.222 5.479 1.00 0.00 N ATOM 0 H ARG 1 61 -6.163 -11.758 5.605 1.00 0.00 H new ATOM 0 HA ARG 1 61 -5.899 -13.807 3.538 1.00 0.00 H new ATOM 0 HB2 ARG 1 61 -3.646 -12.364 4.459 1.00 0.00 H new ATOM 0 HB3 ARG 1 61 -3.614 -13.861 5.368 1.00 0.00 H new ATOM 0 HG2 ARG 1 61 -4.091 -14.877 2.904 1.00 0.00 H new ATOM 0 HG3 ARG 1 61 -3.262 -13.405 2.437 1.00 0.00 H new ATOM 0 HD2 ARG 1 61 -2.221 -15.796 3.904 1.00 0.00 H new ATOM 0 HD3 ARG 1 61 -1.453 -14.828 2.662 1.00 0.00 H new ATOM 0 HE ARG 1 61 -1.067 -14.552 5.464 1.00 0.00 H new ATOM 0 HH11 ARG 1 61 -1.582 -12.562 2.584 1.00 0.00 H new ATOM 0 HH12 ARG 1 61 -0.764 -11.157 3.276 1.00 0.00 H new ATOM 0 HH21 ARG 1 61 -0.034 -12.743 6.337 1.00 0.00 H new ATOM 0 HH22 ARG 1 61 0.108 -11.259 5.389 1.00 0.00 H new ATOM 843 N ILE 1 62 -5.555 -15.571 5.582 1.00 0.00 N ATOM 844 CA ILE 1 62 -5.924 -16.549 6.594 1.00 0.00 C ATOM 845 C ILE 1 62 -5.236 -17.877 6.323 1.00 0.00 C ATOM 846 O ILE 1 62 -5.216 -18.360 5.191 1.00 0.00 O ATOM 847 CB ILE 1 62 -7.449 -16.766 6.660 1.00 0.00 C ATOM 848 CG1 ILE 1 62 -7.798 -17.867 7.667 1.00 0.00 C ATOM 849 CG2 ILE 1 62 -8.000 -17.109 5.285 1.00 0.00 C ATOM 850 CD1 ILE 1 62 -7.366 -17.553 9.083 1.00 0.00 C ATOM 0 H ILE 1 62 -4.922 -15.928 4.866 1.00 0.00 H new ATOM 0 HA ILE 1 62 -5.597 -16.153 7.555 1.00 0.00 H new ATOM 0 HB ILE 1 62 -7.910 -15.837 6.995 1.00 0.00 H new ATOM 0 HG12 ILE 1 62 -8.875 -18.032 7.653 1.00 0.00 H new ATOM 0 HG13 ILE 1 62 -7.329 -18.799 7.351 1.00 0.00 H new ATOM 0 HG21 ILE 1 62 -9.078 -17.259 5.352 1.00 0.00 H new ATOM 0 HG22 ILE 1 62 -7.789 -16.292 4.594 1.00 0.00 H new ATOM 0 HG23 ILE 1 62 -7.529 -18.022 4.922 1.00 0.00 H new ATOM 0 HD11 ILE 1 62 -7.646 -18.377 9.740 1.00 0.00 H new ATOM 0 HD12 ILE 1 62 -6.285 -17.417 9.112 1.00 0.00 H new ATOM 0 HD13 ILE 1 62 -7.856 -16.639 9.419 1.00 0.00 H new ATOM 862 N ALA 1 63 -4.670 -18.459 7.368 1.00 0.00 N ATOM 863 CA ALA 1 63 -3.977 -19.732 7.241 1.00 0.00 C ATOM 864 C ALA 1 63 -4.921 -20.805 6.721 1.00 0.00 C ATOM 865 O ALA 1 63 -4.723 -21.339 5.630 1.00 0.00 O ATOM 866 CB ALA 1 63 -3.351 -20.143 8.564 1.00 0.00 C ATOM 0 H ALA 1 63 -4.676 -18.072 8.312 1.00 0.00 H new ATOM 0 HA ALA 1 63 -3.171 -19.613 6.517 1.00 0.00 H new ATOM 0 HB1 ALA 1 63 -2.839 -21.098 8.443 1.00 0.00 H new ATOM 0 HB2 ALA 1 63 -2.635 -19.384 8.879 1.00 0.00 H new ATOM 0 HB3 ALA 1 63 -4.130 -20.242 9.320 1.00 0.00 H new ATOM 872 N ARG 1 64 -5.958 -21.111 7.493 1.00 0.00 N ATOM 873 CA ARG 1 64 -6.925 -22.118 7.068 1.00 0.00 C ATOM 874 C ARG 1 64 -8.237 -22.034 7.846 1.00 0.00 C ATOM 875 O ARG 1 64 -9.183 -21.376 7.413 1.00 0.00 O ATOM 876 CB ARG 1 64 -6.319 -23.521 7.180 1.00 0.00 C ATOM 877 CG ARG 1 64 -5.910 -24.114 5.841 1.00 0.00 C ATOM 878 CD ARG 1 64 -4.400 -24.094 5.659 1.00 0.00 C ATOM 879 NE ARG 1 64 -4.018 -23.789 4.283 1.00 0.00 N ATOM 880 CZ ARG 1 64 -2.782 -23.931 3.808 1.00 0.00 C ATOM 881 NH1 ARG 1 64 -1.808 -24.372 4.594 1.00 0.00 N ATOM 882 NH2 ARG 1 64 -2.520 -23.630 2.543 1.00 0.00 N ATOM 0 H ARG 1 64 -6.150 -20.686 8.400 1.00 0.00 H new ATOM 0 HA ARG 1 64 -7.163 -21.914 6.024 1.00 0.00 H new ATOM 0 HB2 ARG 1 64 -5.446 -23.480 7.832 1.00 0.00 H new ATOM 0 HB3 ARG 1 64 -7.042 -24.183 7.656 1.00 0.00 H new ATOM 0 HG2 ARG 1 64 -6.272 -25.140 5.771 1.00 0.00 H new ATOM 0 HG3 ARG 1 64 -6.382 -23.553 5.034 1.00 0.00 H new ATOM 0 HD2 ARG 1 64 -3.964 -23.353 6.329 1.00 0.00 H new ATOM 0 HD3 ARG 1 64 -3.988 -25.062 5.943 1.00 0.00 H new ATOM 0 HE ARG 1 64 -4.740 -23.447 3.649 1.00 0.00 H new ATOM 0 HH11 ARG 1 64 -2.004 -24.604 5.568 1.00 0.00 H new ATOM 0 HH12 ARG 1 64 -0.863 -24.479 4.224 1.00 0.00 H new ATOM 0 HH21 ARG 1 64 -3.265 -23.290 1.935 1.00 0.00 H new ATOM 0 HH22 ARG 1 64 -1.574 -23.738 2.178 1.00 0.00 H new ATOM 896 N GLY 1 65 -8.298 -22.722 8.976 1.00 0.00 N ATOM 897 CA GLY 1 65 -9.506 -22.734 9.776 1.00 0.00 C ATOM 898 C GLY 1 65 -9.941 -21.360 10.241 1.00 0.00 C ATOM 899 O GLY 1 65 -10.720 -20.678 9.574 1.00 0.00 O ATOM 0 H GLY 1 65 -7.529 -23.275 9.355 1.00 0.00 H new ATOM 0 HA2 GLY 1 65 -10.312 -23.183 9.195 1.00 0.00 H new ATOM 0 HA3 GLY 1 65 -9.348 -23.370 10.647 1.00 0.00 H new ATOM 903 N ASP 1 66 -9.441 -20.975 11.401 1.00 0.00 N ATOM 904 CA ASP 1 66 -9.762 -19.692 12.017 1.00 0.00 C ATOM 905 C ASP 1 66 -9.149 -19.643 13.408 1.00 0.00 C ATOM 906 O ASP 1 66 -9.768 -20.052 14.391 1.00 0.00 O ATOM 907 CB ASP 1 66 -11.279 -19.491 12.099 1.00 0.00 C ATOM 908 CG ASP 1 66 -11.711 -18.132 11.585 1.00 0.00 C ATOM 909 OD1 ASP 1 66 -11.864 -17.983 10.354 1.00 0.00 O ATOM 910 OD2 ASP 1 66 -11.895 -17.215 12.413 1.00 0.00 O ATOM 0 H ASP 1 66 -8.796 -21.544 11.949 1.00 0.00 H new ATOM 0 HA ASP 1 66 -9.351 -18.889 11.405 1.00 0.00 H new ATOM 0 HB2 ASP 1 66 -11.778 -20.270 11.522 1.00 0.00 H new ATOM 0 HB3 ASP 1 66 -11.602 -19.605 13.134 1.00 0.00 H new ATOM 915 N TRP 1 67 -7.914 -19.175 13.473 1.00 0.00 N ATOM 916 CA TRP 1 67 -7.179 -19.107 14.730 1.00 0.00 C ATOM 917 C TRP 1 67 -6.778 -17.677 15.058 1.00 0.00 C ATOM 918 O TRP 1 67 -7.288 -17.069 15.999 1.00 0.00 O ATOM 919 CB TRP 1 67 -5.926 -19.988 14.632 1.00 0.00 C ATOM 920 CG TRP 1 67 -5.683 -20.524 13.252 1.00 0.00 C ATOM 921 CD1 TRP 1 67 -5.343 -19.809 12.139 1.00 0.00 C ATOM 922 CD2 TRP 1 67 -5.772 -21.888 12.840 1.00 0.00 C ATOM 923 NE1 TRP 1 67 -5.232 -20.644 11.059 1.00 0.00 N ATOM 924 CE2 TRP 1 67 -5.482 -21.929 11.464 1.00 0.00 C ATOM 925 CE3 TRP 1 67 -6.069 -23.079 13.503 1.00 0.00 C ATOM 926 CZ2 TRP 1 67 -5.482 -23.118 10.740 1.00 0.00 C ATOM 927 CZ3 TRP 1 67 -6.068 -24.260 12.784 1.00 0.00 C ATOM 928 CH2 TRP 1 67 -5.775 -24.272 11.414 1.00 0.00 C ATOM 0 H TRP 1 67 -7.394 -18.834 12.665 1.00 0.00 H new ATOM 0 HA TRP 1 67 -7.827 -19.467 15.529 1.00 0.00 H new ATOM 0 HB2 TRP 1 67 -5.058 -19.409 14.947 1.00 0.00 H new ATOM 0 HB3 TRP 1 67 -6.022 -20.823 15.327 1.00 0.00 H new ATOM 0 HD1 TRP 1 67 -5.185 -18.741 12.114 1.00 0.00 H new ATOM 0 HE1 TRP 1 67 -5.001 -20.356 10.108 1.00 0.00 H new ATOM 0 HE3 TRP 1 67 -6.296 -23.079 14.559 1.00 0.00 H new ATOM 0 HZ2 TRP 1 67 -5.259 -23.129 9.683 1.00 0.00 H new ATOM 0 HZ3 TRP 1 67 -6.297 -25.188 13.287 1.00 0.00 H new ATOM 0 HH2 TRP 1 67 -5.781 -25.210 10.880 1.00 0.00 H new ATOM 939 N ASN 1 68 -5.857 -17.155 14.267 1.00 0.00 N ATOM 940 CA ASN 1 68 -5.361 -15.797 14.445 1.00 0.00 C ATOM 941 C ASN 1 68 -5.861 -14.897 13.328 1.00 0.00 C ATOM 942 O ASN 1 68 -6.032 -13.692 13.515 1.00 0.00 O ATOM 943 CB ASN 1 68 -3.833 -15.779 14.458 1.00 0.00 C ATOM 944 CG ASN 1 68 -3.232 -17.046 15.042 1.00 0.00 C ATOM 945 OD1 ASN 1 68 -3.292 -18.138 14.284 1.00 0.00 O flip ATOM 946 ND2 ASN 1 68 -2.719 -17.044 16.161 1.00 0.00 N flip ATOM 0 H ASN 1 68 -5.432 -17.656 13.486 1.00 0.00 H new ATOM 0 HA ASN 1 68 -5.733 -15.428 15.401 1.00 0.00 H new ATOM 0 HB2 ASN 1 68 -3.468 -15.645 13.440 1.00 0.00 H new ATOM 0 HB3 ASN 1 68 -3.490 -14.920 15.035 1.00 0.00 H new ATOM 0 HD21 ASN 1 68 -2.694 -16.184 16.709 1.00 0.00 H new ATOM 0 HD22 ASN 1 68 -2.319 -17.902 16.540 1.00 0.00 H new ATOM 953 N ASP 1 69 -6.092 -15.493 12.163 1.00 0.00 N ATOM 954 CA ASP 1 69 -6.572 -14.751 11.011 1.00 0.00 C ATOM 955 C ASP 1 69 -5.584 -13.685 10.583 1.00 0.00 C ATOM 956 O ASP 1 69 -4.607 -13.400 11.276 1.00 0.00 O ATOM 957 CB ASP 1 69 -7.898 -14.079 11.333 1.00 0.00 C ATOM 958 CG ASP 1 69 -9.084 -15.005 11.149 1.00 0.00 C ATOM 959 OD1 ASP 1 69 -9.284 -15.891 12.006 1.00 0.00 O ATOM 960 OD2 ASP 1 69 -9.814 -14.843 10.148 1.00 0.00 O ATOM 0 H ASP 1 69 -5.953 -16.489 11.995 1.00 0.00 H new ATOM 0 HA ASP 1 69 -6.697 -15.465 10.197 1.00 0.00 H new ATOM 0 HB2 ASP 1 69 -7.878 -13.721 12.362 1.00 0.00 H new ATOM 0 HB3 ASP 1 69 -8.022 -13.205 10.694 1.00 0.00 H new ATOM 965 N ASP 1 70 -5.878 -13.075 9.447 1.00 0.00 N ATOM 966 CA ASP 1 70 -5.059 -12.005 8.917 1.00 0.00 C ATOM 967 C ASP 1 70 -5.901 -10.755 8.808 1.00 0.00 C ATOM 968 O ASP 1 70 -6.909 -10.742 8.107 1.00 0.00 O ATOM 969 CB ASP 1 70 -4.486 -12.385 7.556 1.00 0.00 C ATOM 970 CG ASP 1 70 -3.501 -11.355 7.046 1.00 0.00 C ATOM 971 OD1 ASP 1 70 -3.633 -10.174 7.426 1.00 0.00 O ATOM 972 OD2 ASP 1 70 -2.604 -11.726 6.264 1.00 0.00 O ATOM 0 H ASP 1 70 -6.687 -13.308 8.871 1.00 0.00 H new ATOM 0 HA ASP 1 70 -4.220 -11.824 9.589 1.00 0.00 H new ATOM 0 HB2 ASP 1 70 -3.992 -13.354 7.629 1.00 0.00 H new ATOM 0 HB3 ASP 1 70 -5.299 -12.495 6.839 1.00 0.00 H new ATOM 977 N TYR 1 71 -5.518 -9.718 9.537 1.00 0.00 N ATOM 978 CA TYR 1 71 -6.293 -8.493 9.538 1.00 0.00 C ATOM 979 C TYR 1 71 -5.450 -7.245 9.377 1.00 0.00 C ATOM 980 O TYR 1 71 -4.350 -7.139 9.918 1.00 0.00 O ATOM 981 CB TYR 1 71 -7.071 -8.400 10.838 1.00 0.00 C ATOM 982 CG TYR 1 71 -8.254 -9.319 10.879 1.00 0.00 C ATOM 983 CD1 TYR 1 71 -9.401 -8.997 10.185 1.00 0.00 C ATOM 984 CD2 TYR 1 71 -8.228 -10.497 11.610 1.00 0.00 C ATOM 985 CE1 TYR 1 71 -10.504 -9.816 10.210 1.00 0.00 C ATOM 986 CE2 TYR 1 71 -9.324 -11.332 11.645 1.00 0.00 C ATOM 987 CZ TYR 1 71 -10.465 -10.988 10.943 1.00 0.00 C ATOM 988 OH TYR 1 71 -11.565 -11.814 10.973 1.00 0.00 O ATOM 0 H TYR 1 71 -4.686 -9.702 10.127 1.00 0.00 H new ATOM 0 HA TYR 1 71 -6.959 -8.539 8.676 1.00 0.00 H new ATOM 0 HB2 TYR 1 71 -6.407 -8.634 11.670 1.00 0.00 H new ATOM 0 HB3 TYR 1 71 -7.410 -7.374 10.980 1.00 0.00 H new ATOM 0 HD1 TYR 1 71 -9.433 -8.083 9.610 1.00 0.00 H new ATOM 0 HD2 TYR 1 71 -7.337 -10.764 12.159 1.00 0.00 H new ATOM 0 HE1 TYR 1 71 -11.394 -9.547 9.661 1.00 0.00 H new ATOM 0 HE2 TYR 1 71 -9.292 -12.248 12.216 1.00 0.00 H new ATOM 0 HH TYR 1 71 -11.372 -12.595 11.532 1.00 0.00 H new ATOM 998 N CYS 1 72 -6.004 -6.290 8.645 1.00 0.00 N ATOM 999 CA CYS 1 72 -5.344 -5.018 8.417 1.00 0.00 C ATOM 1000 C CYS 1 72 -5.285 -4.220 9.714 1.00 0.00 C ATOM 1001 O CYS 1 72 -6.014 -4.514 10.664 1.00 0.00 O ATOM 1002 CB CYS 1 72 -6.095 -4.225 7.349 1.00 0.00 C ATOM 1003 SG CYS 1 72 -5.151 -2.830 6.663 1.00 0.00 S ATOM 0 H CYS 1 72 -6.916 -6.376 8.197 1.00 0.00 H new ATOM 0 HA CYS 1 72 -4.327 -5.204 8.071 1.00 0.00 H new ATOM 0 HB2 CYS 1 72 -6.370 -4.898 6.537 1.00 0.00 H new ATOM 0 HB3 CYS 1 72 -7.023 -3.847 7.777 1.00 0.00 H new ATOM 1008 N THR 1 73 -4.415 -3.217 9.754 1.00 0.00 N ATOM 1009 CA THR 1 73 -4.266 -2.386 10.944 1.00 0.00 C ATOM 1010 C THR 1 73 -4.554 -0.916 10.635 1.00 0.00 C ATOM 1011 O THR 1 73 -4.273 -0.037 11.450 1.00 0.00 O ATOM 1012 CB THR 1 73 -2.856 -2.536 11.516 1.00 0.00 C ATOM 1013 OG1 THR 1 73 -1.937 -1.725 10.805 1.00 0.00 O ATOM 1014 CG2 THR 1 73 -2.343 -3.961 11.470 1.00 0.00 C ATOM 0 H THR 1 73 -3.804 -2.960 8.979 1.00 0.00 H new ATOM 0 HA THR 1 73 -4.992 -2.723 11.684 1.00 0.00 H new ATOM 0 HB THR 1 73 -2.931 -2.226 12.558 1.00 0.00 H new ATOM 0 HG1 THR 1 73 -1.041 -1.834 11.187 1.00 0.00 H new ATOM 0 HG21 THR 1 73 -1.338 -4.000 11.890 1.00 0.00 H new ATOM 0 HG22 THR 1 73 -3.004 -4.605 12.050 1.00 0.00 H new ATOM 0 HG23 THR 1 73 -2.317 -4.305 10.436 1.00 0.00 H new ATOM 1022 N GLY 1 74 -5.119 -0.656 9.458 1.00 0.00 N ATOM 1023 CA GLY 1 74 -5.440 0.705 9.067 1.00 0.00 C ATOM 1024 C GLY 1 74 -4.273 1.658 9.240 1.00 0.00 C ATOM 1025 O GLY 1 74 -4.468 2.860 9.419 1.00 0.00 O ATOM 0 H GLY 1 74 -5.360 -1.366 8.767 1.00 0.00 H new ATOM 0 HA2 GLY 1 74 -5.758 0.713 8.024 1.00 0.00 H new ATOM 0 HA3 GLY 1 74 -6.283 1.059 9.660 1.00 0.00 H new ATOM 1029 N LYS 1 75 -3.057 1.123 9.190 1.00 0.00 N ATOM 1030 CA LYS 1 75 -1.862 1.943 9.348 1.00 0.00 C ATOM 1031 C LYS 1 75 -0.764 1.542 8.362 1.00 0.00 C ATOM 1032 O LYS 1 75 0.364 2.026 8.457 1.00 0.00 O ATOM 1033 CB LYS 1 75 -1.335 1.835 10.780 1.00 0.00 C ATOM 1034 CG LYS 1 75 -2.256 2.459 11.816 1.00 0.00 C ATOM 1035 CD LYS 1 75 -1.562 2.609 13.160 1.00 0.00 C ATOM 1036 CE LYS 1 75 -1.950 1.491 14.115 1.00 0.00 C ATOM 1037 NZ LYS 1 75 -3.423 1.422 14.321 1.00 0.00 N ATOM 0 H LYS 1 75 -2.874 0.131 9.042 1.00 0.00 H new ATOM 0 HA LYS 1 75 -2.142 2.975 9.137 1.00 0.00 H new ATOM 0 HB2 LYS 1 75 -1.186 0.783 11.025 1.00 0.00 H new ATOM 0 HB3 LYS 1 75 -0.359 2.317 10.836 1.00 0.00 H new ATOM 0 HG2 LYS 1 75 -2.589 3.436 11.466 1.00 0.00 H new ATOM 0 HG3 LYS 1 75 -3.146 1.841 11.932 1.00 0.00 H new ATOM 0 HD2 LYS 1 75 -0.482 2.607 13.015 1.00 0.00 H new ATOM 0 HD3 LYS 1 75 -1.823 3.572 13.600 1.00 0.00 H new ATOM 0 HE2 LYS 1 75 -1.593 0.539 13.723 1.00 0.00 H new ATOM 0 HE3 LYS 1 75 -1.456 1.646 15.074 1.00 0.00 H new ATOM 0 HZ1 LYS 1 75 -3.623 1.107 15.292 1.00 0.00 H new ATOM 0 HZ2 LYS 1 75 -3.839 2.363 14.169 1.00 0.00 H new ATOM 0 HZ3 LYS 1 75 -3.837 0.748 13.646 1.00 0.00 H new ATOM 1051 N SER 1 76 -1.089 0.661 7.418 1.00 0.00 N ATOM 1052 CA SER 1 76 -0.106 0.220 6.433 1.00 0.00 C ATOM 1053 C SER 1 76 -0.757 -0.581 5.308 1.00 0.00 C ATOM 1054 O SER 1 76 -1.933 -0.937 5.381 1.00 0.00 O ATOM 1055 CB SER 1 76 0.976 -0.624 7.109 1.00 0.00 C ATOM 1056 OG SER 1 76 2.057 0.184 7.541 1.00 0.00 O ATOM 0 H SER 1 76 -2.014 0.243 7.315 1.00 0.00 H new ATOM 0 HA SER 1 76 0.345 1.111 5.996 1.00 0.00 H new ATOM 0 HB2 SER 1 76 0.550 -1.153 7.962 1.00 0.00 H new ATOM 0 HB3 SER 1 76 1.339 -1.381 6.414 1.00 0.00 H new ATOM 0 HG SER 1 76 1.719 1.060 7.820 1.00 0.00 H new ATOM 1062 N SER 1 77 0.028 -0.865 4.273 1.00 0.00 N ATOM 1063 CA SER 1 77 -0.447 -1.632 3.124 1.00 0.00 C ATOM 1064 C SER 1 77 -0.236 -3.127 3.339 1.00 0.00 C ATOM 1065 O SER 1 77 -0.362 -3.920 2.405 1.00 0.00 O ATOM 1066 CB SER 1 77 0.284 -1.186 1.855 1.00 0.00 C ATOM 1067 OG SER 1 77 1.575 -1.764 1.780 1.00 0.00 O ATOM 0 H SER 1 77 1.003 -0.573 4.206 1.00 0.00 H new ATOM 0 HA SER 1 77 -1.515 -1.446 3.012 1.00 0.00 H new ATOM 0 HB2 SER 1 77 -0.297 -1.471 0.978 1.00 0.00 H new ATOM 0 HB3 SER 1 77 0.367 -0.099 1.843 1.00 0.00 H new ATOM 0 HG SER 1 77 2.020 -1.465 0.960 1.00 0.00 H new ATOM 1073 N ASP 1 78 0.089 -3.508 4.571 1.00 0.00 N ATOM 1074 CA ASP 1 78 0.323 -4.910 4.894 1.00 0.00 C ATOM 1075 C ASP 1 78 -0.744 -5.444 5.842 1.00 0.00 C ATOM 1076 O ASP 1 78 -1.206 -4.740 6.740 1.00 0.00 O ATOM 1077 CB ASP 1 78 1.708 -5.085 5.519 1.00 0.00 C ATOM 1078 CG ASP 1 78 2.817 -5.049 4.485 1.00 0.00 C ATOM 1079 OD1 ASP 1 78 2.959 -6.035 3.732 1.00 0.00 O ATOM 1080 OD2 ASP 1 78 3.543 -4.034 4.429 1.00 0.00 O ATOM 0 H ASP 1 78 0.196 -2.868 5.358 1.00 0.00 H new ATOM 0 HA ASP 1 78 0.272 -5.480 3.966 1.00 0.00 H new ATOM 0 HB2 ASP 1 78 1.874 -4.297 6.254 1.00 0.00 H new ATOM 0 HB3 ASP 1 78 1.745 -6.034 6.055 1.00 0.00 H new ATOM 1085 N CYS 1 79 -1.126 -6.697 5.631 1.00 0.00 N ATOM 1086 CA CYS 1 79 -2.135 -7.347 6.456 1.00 0.00 C ATOM 1087 C CYS 1 79 -1.534 -8.550 7.186 1.00 0.00 C ATOM 1088 O CYS 1 79 -1.363 -9.617 6.596 1.00 0.00 O ATOM 1089 CB CYS 1 79 -3.308 -7.792 5.581 1.00 0.00 C ATOM 1090 SG CYS 1 79 -4.906 -7.070 6.070 1.00 0.00 S ATOM 0 H CYS 1 79 -0.749 -7.287 4.889 1.00 0.00 H new ATOM 0 HA CYS 1 79 -2.494 -6.637 7.201 1.00 0.00 H new ATOM 0 HB2 CYS 1 79 -3.100 -7.522 4.546 1.00 0.00 H new ATOM 0 HB3 CYS 1 79 -3.385 -8.879 5.618 1.00 0.00 H new ATOM 1095 N PRO 1 80 -1.194 -8.396 8.480 1.00 0.00 N ATOM 1096 CA PRO 1 80 -0.601 -9.480 9.276 1.00 0.00 C ATOM 1097 C PRO 1 80 -1.573 -10.632 9.525 1.00 0.00 C ATOM 1098 O PRO 1 80 -2.698 -10.420 9.977 1.00 0.00 O ATOM 1099 CB PRO 1 80 -0.237 -8.795 10.597 1.00 0.00 C ATOM 1100 CG PRO 1 80 -1.149 -7.621 10.679 1.00 0.00 C ATOM 1101 CD PRO 1 80 -1.348 -7.157 9.265 1.00 0.00 C ATOM 0 HA PRO 1 80 0.247 -9.935 8.765 1.00 0.00 H new ATOM 0 HB2 PRO 1 80 -0.379 -9.467 11.444 1.00 0.00 H new ATOM 0 HB3 PRO 1 80 0.808 -8.486 10.608 1.00 0.00 H new ATOM 0 HG2 PRO 1 80 -2.099 -7.895 11.138 1.00 0.00 H new ATOM 0 HG3 PRO 1 80 -0.715 -6.831 11.292 1.00 0.00 H new ATOM 0 HD2 PRO 1 80 -2.332 -6.710 9.123 1.00 0.00 H new ATOM 0 HD3 PRO 1 80 -0.612 -6.405 8.980 1.00 0.00 H new ATOM 1109 N TRP 1 81 -1.125 -11.850 9.225 1.00 0.00 N ATOM 1110 CA TRP 1 81 -1.947 -13.050 9.411 1.00 0.00 C ATOM 1111 C TRP 1 81 -1.663 -13.750 10.735 1.00 0.00 C ATOM 1112 O TRP 1 81 -2.433 -14.600 11.181 1.00 0.00 O ATOM 1113 CB TRP 1 81 -1.746 -14.030 8.256 1.00 0.00 C ATOM 1114 CG TRP 1 81 -0.341 -14.530 8.089 1.00 0.00 C ATOM 1115 CD1 TRP 1 81 0.811 -14.004 8.603 1.00 0.00 C ATOM 1116 CD2 TRP 1 81 0.046 -15.672 7.332 1.00 0.00 C ATOM 1117 NE1 TRP 1 81 1.890 -14.750 8.194 1.00 0.00 N ATOM 1118 CE2 TRP 1 81 1.442 -15.782 7.413 1.00 0.00 C ATOM 1119 CE3 TRP 1 81 -0.663 -16.610 6.591 1.00 0.00 C ATOM 1120 CZ2 TRP 1 81 2.143 -16.798 6.773 1.00 0.00 C ATOM 1121 CZ3 TRP 1 81 0.029 -17.623 5.956 1.00 0.00 C ATOM 1122 CH2 TRP 1 81 1.422 -17.709 6.049 1.00 0.00 C ATOM 0 H TRP 1 81 -0.194 -12.035 8.851 1.00 0.00 H new ATOM 0 HA TRP 1 81 -2.985 -12.717 9.428 1.00 0.00 H new ATOM 0 HB2 TRP 1 81 -2.405 -14.885 8.405 1.00 0.00 H new ATOM 0 HB3 TRP 1 81 -2.056 -13.546 7.330 1.00 0.00 H new ATOM 0 HD1 TRP 1 81 0.865 -13.131 9.237 1.00 0.00 H new ATOM 0 HE1 TRP 1 81 2.864 -14.566 8.433 1.00 0.00 H new ATOM 0 HE3 TRP 1 81 -1.738 -16.548 6.513 1.00 0.00 H new ATOM 0 HZ2 TRP 1 81 3.218 -16.866 6.845 1.00 0.00 H new ATOM 0 HZ3 TRP 1 81 -0.513 -18.359 5.380 1.00 0.00 H new ATOM 0 HH2 TRP 1 81 1.939 -18.509 5.540 1.00 0.00 H new ATOM 1133 N ASN 1 82 -0.558 -13.386 11.353 1.00 0.00 N ATOM 1134 CA ASN 1 82 -0.156 -13.967 12.629 1.00 0.00 C ATOM 1135 C ASN 1 82 0.040 -15.475 12.502 1.00 0.00 C ATOM 1136 O ASN 1 82 -0.362 -16.239 13.379 1.00 0.00 O ATOM 1137 CB ASN 1 82 -1.203 -13.664 13.703 1.00 0.00 C ATOM 1138 CG ASN 1 82 -1.169 -12.216 14.151 1.00 0.00 C ATOM 1139 OD1 ASN 1 82 -0.842 -11.917 15.300 1.00 0.00 O ATOM 1140 ND2 ASN 1 82 -1.507 -11.308 13.243 1.00 0.00 N ATOM 0 H ASN 1 82 0.087 -12.683 10.992 1.00 0.00 H new ATOM 0 HA ASN 1 82 0.794 -13.519 12.922 1.00 0.00 H new ATOM 0 HB2 ASN 1 82 -2.195 -13.899 13.316 1.00 0.00 H new ATOM 0 HB3 ASN 1 82 -1.035 -14.312 14.563 1.00 0.00 H new ATOM 0 HD21 ASN 1 82 -1.502 -10.317 13.486 1.00 0.00 H new ATOM 0 HD22 ASN 1 82 -1.771 -11.601 12.302 1.00 0.00 H new ATOM 1147 N HIS 1 83 0.659 -15.895 11.404 1.00 0.00 N ATOM 1148 CA HIS 1 83 0.907 -17.311 11.160 1.00 0.00 C ATOM 1149 C HIS 1 83 2.340 -17.543 10.693 1.00 0.00 C ATOM 1150 O HIS 1 83 3.097 -16.555 10.596 1.00 0.00 O ATOM 1151 CB HIS 1 83 -0.076 -17.843 10.117 1.00 0.00 C ATOM 1152 CG HIS 1 83 -1.496 -17.471 10.405 1.00 0.00 C ATOM 1153 ND1 HIS 1 83 -2.383 -17.064 9.432 1.00 0.00 N ATOM 1154 CD2 HIS 1 83 -2.179 -17.438 11.571 1.00 0.00 C ATOM 1155 CE1 HIS 1 83 -3.550 -16.795 9.989 1.00 0.00 C ATOM 1156 NE2 HIS 1 83 -3.452 -17.015 11.286 1.00 0.00 N ATOM 1157 OXT HIS 1 83 2.694 -18.712 10.429 1.00 0.00 O ATOM 0 H HIS 1 83 0.998 -15.275 10.669 1.00 0.00 H new ATOM 0 HA HIS 1 83 0.762 -17.849 12.097 1.00 0.00 H new ATOM 0 HB2 HIS 1 83 0.202 -17.459 9.135 1.00 0.00 H new ATOM 0 HB3 HIS 1 83 0.006 -18.929 10.069 1.00 0.00 H new ATOM 0 HD1 HIS 1 83 -2.171 -16.983 8.437 1.00 0.00 H new ATOM 0 HD2 HIS 1 83 -1.794 -17.697 12.546 1.00 0.00 H new ATOM 0 HE1 HIS 1 83 -4.434 -16.453 9.471 1.00 0.00 H new TER 1166 HIS 1 83