USER MOD reduce.3.24.130724 H: found=0, std=0, add=525, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 526 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= -0.716 F(o=-9.9,f=-6.5) USER MOD Set 1.2: 1 83 HIS : no HE2:sc= -5.77 K(o=-6.5,f=-9.8!) USER MOD Set 2.1: 1 37 THR OG1 : rot 127:sc= -4.34! USER MOD Set 2.2: 1 40 SER OG : rot -149:sc= -1.45 USER MOD Set 3.1: 1 25 GLN :FLIP amide:sc= 0.207 X(o=-5.3,f=-4.9) USER MOD Set 3.2: 1 30 ASN :FLIP amide:sc= -1.65 F(o=-7.1,f=-4.9) USER MOD Set 3.3: 1 33 THR OG1 : rot -140:sc= -3.45! USER MOD Single : 1 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 8 LYS NZ :NH3+ -131:sc= -0.26 (180deg=-1.14) USER MOD Single : 1 12 GLN : amide:sc= -5.84! C(o=-5.8!,f=-15!) USER MOD Single : 1 20 SER OG : rot 20:sc= 1.03 USER MOD Single : 1 23 ASN : amide:sc= -1.35 K(o=-1.4,f=-8.2!) USER MOD Single : 1 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : 1 41 GLN : amide:sc= -0.933 X(o=-0.93,f=-1.3) USER MOD Single : 1 43 ASN : amide:sc= -3.68! C(o=-3.7!,f=-3.5!) USER MOD Single : 1 44 TYR OH : rot -149:sc= 0.203 USER MOD Single : 1 50 GLN : amide:sc= -0.0941 X(o=-0.094,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 76:sc= 0.825 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+ 180:sc= 0 (180deg=0) USER MOD Single : 1 76 SER OG : rot 35:sc= 1.24 USER MOD Single : 1 77 SER OG : rot 73:sc= 0.0752 USER MOD Single : 1 82 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 42 N VAL 1 4 -1.184 17.718 12.245 1.00 0.00 N ATOM 43 CA VAL 1 4 -1.172 16.955 11.035 1.00 0.00 C ATOM 44 C VAL 1 4 0.019 17.351 10.169 1.00 0.00 C ATOM 45 O VAL 1 4 -0.060 18.268 9.352 1.00 0.00 O ATOM 46 CB VAL 1 4 -2.503 17.175 10.293 1.00 0.00 C ATOM 47 CG1 VAL 1 4 -2.638 18.615 9.818 1.00 0.00 C ATOM 48 CG2 VAL 1 4 -2.658 16.207 9.147 1.00 0.00 C ATOM 0 HA VAL 1 4 -1.068 15.895 11.266 1.00 0.00 H new ATOM 0 HB VAL 1 4 -3.310 16.982 11.000 1.00 0.00 H new ATOM 0 HG11 VAL 1 4 -3.588 18.739 9.298 1.00 0.00 H new ATOM 0 HG12 VAL 1 4 -2.604 19.286 10.676 1.00 0.00 H new ATOM 0 HG13 VAL 1 4 -1.819 18.853 9.139 1.00 0.00 H new ATOM 0 HG21 VAL 1 4 -3.608 16.388 8.644 1.00 0.00 H new ATOM 0 HG22 VAL 1 4 -1.840 16.346 8.440 1.00 0.00 H new ATOM 0 HG23 VAL 1 4 -2.638 15.186 9.528 1.00 0.00 H new ATOM 58 N CYS 1 5 1.134 16.662 10.373 1.00 0.00 N ATOM 59 CA CYS 1 5 2.353 16.958 9.623 1.00 0.00 C ATOM 60 C CYS 1 5 2.154 16.589 8.158 1.00 0.00 C ATOM 61 O CYS 1 5 2.286 15.428 7.770 1.00 0.00 O ATOM 62 CB CYS 1 5 3.582 16.211 10.192 1.00 0.00 C ATOM 63 SG CYS 1 5 3.338 15.395 11.815 1.00 0.00 S ATOM 0 H CYS 1 5 1.222 15.900 11.045 1.00 0.00 H new ATOM 0 HA CYS 1 5 2.549 18.026 9.716 1.00 0.00 H new ATOM 0 HB2 CYS 1 5 3.891 15.456 9.470 1.00 0.00 H new ATOM 0 HB3 CYS 1 5 4.405 16.920 10.283 1.00 0.00 H new ATOM 68 N GLY 1 6 1.815 17.594 7.354 1.00 0.00 N ATOM 69 CA GLY 1 6 1.573 17.376 5.940 1.00 0.00 C ATOM 70 C GLY 1 6 0.093 17.217 5.625 1.00 0.00 C ATOM 71 O GLY 1 6 -0.270 16.788 4.529 1.00 0.00 O ATOM 0 H GLY 1 6 1.703 18.560 7.660 1.00 0.00 H new ATOM 0 HA2 GLY 1 6 1.975 18.215 5.371 1.00 0.00 H new ATOM 0 HA3 GLY 1 6 2.109 16.484 5.615 1.00 0.00 H new ATOM 75 N ASN 1 7 -0.762 17.558 6.592 1.00 0.00 N ATOM 76 CA ASN 1 7 -2.211 17.446 6.422 1.00 0.00 C ATOM 77 C ASN 1 7 -2.607 15.996 6.161 1.00 0.00 C ATOM 78 O ASN 1 7 -1.866 15.249 5.522 1.00 0.00 O ATOM 79 CB ASN 1 7 -2.692 18.330 5.268 1.00 0.00 C ATOM 80 CG ASN 1 7 -3.208 19.674 5.744 1.00 0.00 C ATOM 81 OD1 ASN 1 7 -2.431 20.590 6.014 1.00 0.00 O ATOM 82 ND2 ASN 1 7 -4.526 19.799 5.851 1.00 0.00 N ATOM 0 H ASN 1 7 -0.474 17.915 7.503 1.00 0.00 H new ATOM 0 HA ASN 1 7 -2.686 17.784 7.343 1.00 0.00 H new ATOM 0 HB2 ASN 1 7 -1.872 18.486 4.568 1.00 0.00 H new ATOM 0 HB3 ASN 1 7 -3.482 17.813 4.723 1.00 0.00 H new ATOM 0 HD21 ASN 1 7 -4.931 20.680 6.167 1.00 0.00 H new ATOM 0 HD22 ASN 1 7 -5.133 19.014 5.617 1.00 0.00 H new ATOM 89 N LYS 1 8 -3.778 15.596 6.654 1.00 0.00 N ATOM 90 CA LYS 1 8 -4.254 14.231 6.469 1.00 0.00 C ATOM 91 C LYS 1 8 -4.151 13.835 5.008 1.00 0.00 C ATOM 92 O LYS 1 8 -4.927 14.310 4.178 1.00 0.00 O ATOM 93 CB LYS 1 8 -5.701 14.100 6.948 1.00 0.00 C ATOM 94 CG LYS 1 8 -6.028 12.735 7.531 1.00 0.00 C ATOM 95 CD LYS 1 8 -6.511 11.772 6.458 1.00 0.00 C ATOM 96 CE LYS 1 8 -8.029 11.703 6.414 1.00 0.00 C ATOM 97 NZ LYS 1 8 -8.604 11.300 7.727 1.00 0.00 N ATOM 0 H LYS 1 8 -4.411 16.197 7.182 1.00 0.00 H new ATOM 0 HA LYS 1 8 -3.629 13.563 7.061 1.00 0.00 H new ATOM 0 HB2 LYS 1 8 -5.896 14.864 7.701 1.00 0.00 H new ATOM 0 HB3 LYS 1 8 -6.371 14.299 6.112 1.00 0.00 H new ATOM 0 HG2 LYS 1 8 -5.143 12.325 8.018 1.00 0.00 H new ATOM 0 HG3 LYS 1 8 -6.795 12.840 8.299 1.00 0.00 H new ATOM 0 HD2 LYS 1 8 -6.132 12.088 5.486 1.00 0.00 H new ATOM 0 HD3 LYS 1 8 -6.106 10.778 6.650 1.00 0.00 H new ATOM 0 HE2 LYS 1 8 -8.429 12.675 6.126 1.00 0.00 H new ATOM 0 HE3 LYS 1 8 -8.338 10.991 5.648 1.00 0.00 H new ATOM 0 HZ1 LYS 1 8 -9.292 10.533 7.584 1.00 0.00 H new ATOM 0 HZ2 LYS 1 8 -7.842 10.969 8.353 1.00 0.00 H new ATOM 0 HZ3 LYS 1 8 -9.080 12.116 8.163 1.00 0.00 H new ATOM 111 N ILE 1 9 -3.178 12.984 4.684 1.00 0.00 N ATOM 112 CA ILE 1 9 -2.995 12.571 3.287 1.00 0.00 C ATOM 113 C ILE 1 9 -4.323 12.216 2.644 1.00 0.00 C ATOM 114 O ILE 1 9 -5.140 11.498 3.220 1.00 0.00 O ATOM 115 CB ILE 1 9 -2.027 11.385 3.094 1.00 0.00 C ATOM 116 CG1 ILE 1 9 -2.543 10.121 3.799 1.00 0.00 C ATOM 117 CG2 ILE 1 9 -0.630 11.761 3.549 1.00 0.00 C ATOM 118 CD1 ILE 1 9 -1.763 9.724 5.032 1.00 0.00 C ATOM 0 H ILE 1 9 -2.519 12.575 5.347 1.00 0.00 H new ATOM 0 HA ILE 1 9 -2.547 13.439 2.803 1.00 0.00 H new ATOM 0 HB ILE 1 9 -1.976 11.152 2.030 1.00 0.00 H new ATOM 0 HG12 ILE 1 9 -3.585 10.277 4.079 1.00 0.00 H new ATOM 0 HG13 ILE 1 9 -2.524 9.293 3.091 1.00 0.00 H new ATOM 0 HG21 ILE 1 9 0.040 10.913 3.406 1.00 0.00 H new ATOM 0 HG22 ILE 1 9 -0.273 12.609 2.964 1.00 0.00 H new ATOM 0 HG23 ILE 1 9 -0.652 12.032 4.605 1.00 0.00 H new ATOM 0 HD11 ILE 1 9 -2.198 8.822 5.463 1.00 0.00 H new ATOM 0 HD12 ILE 1 9 -0.725 9.532 4.760 1.00 0.00 H new ATOM 0 HD13 ILE 1 9 -1.803 10.531 5.763 1.00 0.00 H new ATOM 130 N LEU 1 10 -4.532 12.736 1.448 1.00 0.00 N ATOM 131 CA LEU 1 10 -5.761 12.488 0.719 1.00 0.00 C ATOM 132 C LEU 1 10 -5.575 11.389 -0.318 1.00 0.00 C ATOM 133 O LEU 1 10 -6.438 11.171 -1.168 1.00 0.00 O ATOM 134 CB LEU 1 10 -6.244 13.782 0.054 1.00 0.00 C ATOM 135 CG LEU 1 10 -5.186 14.565 -0.739 1.00 0.00 C ATOM 136 CD1 LEU 1 10 -4.378 15.466 0.184 1.00 0.00 C ATOM 137 CD2 LEU 1 10 -4.267 13.629 -1.516 1.00 0.00 C ATOM 0 H LEU 1 10 -3.865 13.334 0.961 1.00 0.00 H new ATOM 0 HA LEU 1 10 -6.518 12.149 1.427 1.00 0.00 H new ATOM 0 HB2 LEU 1 10 -7.066 13.537 -0.618 1.00 0.00 H new ATOM 0 HB3 LEU 1 10 -6.648 14.436 0.827 1.00 0.00 H new ATOM 0 HG LEU 1 10 -5.710 15.191 -1.461 1.00 0.00 H new ATOM 0 HD11 LEU 1 10 -3.635 16.011 -0.398 1.00 0.00 H new ATOM 0 HD12 LEU 1 10 -5.044 16.175 0.676 1.00 0.00 H new ATOM 0 HD13 LEU 1 10 -3.875 14.859 0.937 1.00 0.00 H new ATOM 0 HD21 LEU 1 10 -3.531 14.215 -2.066 1.00 0.00 H new ATOM 0 HD22 LEU 1 10 -3.755 12.963 -0.822 1.00 0.00 H new ATOM 0 HD23 LEU 1 10 -4.857 13.039 -2.217 1.00 0.00 H new ATOM 149 N GLU 1 11 -4.441 10.701 -0.238 1.00 0.00 N ATOM 150 CA GLU 1 11 -4.131 9.622 -1.173 1.00 0.00 C ATOM 151 C GLU 1 11 -2.740 9.035 -0.932 1.00 0.00 C ATOM 152 O GLU 1 11 -2.063 8.641 -1.882 1.00 0.00 O ATOM 153 CB GLU 1 11 -4.204 10.140 -2.609 1.00 0.00 C ATOM 154 CG GLU 1 11 -3.100 11.128 -2.949 1.00 0.00 C ATOM 155 CD GLU 1 11 -3.510 12.117 -4.023 1.00 0.00 C ATOM 156 OE1 GLU 1 11 -4.727 12.273 -4.253 1.00 0.00 O ATOM 157 OE2 GLU 1 11 -2.613 12.736 -4.633 1.00 0.00 O ATOM 0 H GLU 1 11 -3.721 10.870 0.464 1.00 0.00 H new ATOM 0 HA GLU 1 11 -4.868 8.835 -1.012 1.00 0.00 H new ATOM 0 HB2 GLU 1 11 -4.150 9.295 -3.296 1.00 0.00 H new ATOM 0 HB3 GLU 1 11 -5.171 10.618 -2.767 1.00 0.00 H new ATOM 0 HG2 GLU 1 11 -2.816 11.673 -2.049 1.00 0.00 H new ATOM 0 HG3 GLU 1 11 -2.218 10.581 -3.282 1.00 0.00 H new ATOM 164 N GLN 1 12 -2.303 8.977 0.322 1.00 0.00 N ATOM 165 CA GLN 1 12 -0.981 8.436 0.621 1.00 0.00 C ATOM 166 C GLN 1 12 -1.036 7.323 1.676 1.00 0.00 C ATOM 167 O GLN 1 12 -1.214 6.153 1.338 1.00 0.00 O ATOM 168 CB GLN 1 12 -0.030 9.556 1.064 1.00 0.00 C ATOM 169 CG GLN 1 12 -0.130 10.826 0.229 1.00 0.00 C ATOM 170 CD GLN 1 12 0.231 10.608 -1.227 1.00 0.00 C ATOM 171 OE1 GLN 1 12 0.234 9.479 -1.718 1.00 0.00 O ATOM 172 NE2 GLN 1 12 0.539 11.693 -1.928 1.00 0.00 N ATOM 0 H GLN 1 12 -2.833 9.292 1.135 1.00 0.00 H new ATOM 0 HA GLN 1 12 -0.598 7.990 -0.297 1.00 0.00 H new ATOM 0 HB2 GLN 1 12 -0.237 9.802 2.106 1.00 0.00 H new ATOM 0 HB3 GLN 1 12 0.994 9.186 1.021 1.00 0.00 H new ATOM 0 HG2 GLN 1 12 -1.146 11.216 0.291 1.00 0.00 H new ATOM 0 HG3 GLN 1 12 0.529 11.585 0.651 1.00 0.00 H new ATOM 0 HE21 GLN 1 12 0.524 12.610 -1.482 1.00 0.00 H new ATOM 0 HE22 GLN 1 12 0.791 11.609 -2.913 1.00 0.00 H new ATOM 181 N GLY 1 13 -0.851 7.683 2.945 1.00 0.00 N ATOM 182 CA GLY 1 13 -0.851 6.692 4.009 1.00 0.00 C ATOM 183 C GLY 1 13 0.534 6.105 4.212 1.00 0.00 C ATOM 184 O GLY 1 13 0.701 5.090 4.888 1.00 0.00 O ATOM 0 H GLY 1 13 -0.701 8.643 3.255 1.00 0.00 H new ATOM 0 HA2 GLY 1 13 -1.194 7.150 4.937 1.00 0.00 H new ATOM 0 HA3 GLY 1 13 -1.555 5.895 3.768 1.00 0.00 H new ATOM 188 N GLU 1 14 1.522 6.762 3.603 1.00 0.00 N ATOM 189 CA GLU 1 14 2.925 6.354 3.661 1.00 0.00 C ATOM 190 C GLU 1 14 3.682 6.980 2.500 1.00 0.00 C ATOM 191 O GLU 1 14 4.900 7.148 2.554 1.00 0.00 O ATOM 192 CB GLU 1 14 3.075 4.831 3.604 1.00 0.00 C ATOM 193 CG GLU 1 14 3.683 4.236 4.860 1.00 0.00 C ATOM 194 CD GLU 1 14 3.821 2.728 4.783 1.00 0.00 C ATOM 195 OE1 GLU 1 14 4.812 2.252 4.190 1.00 0.00 O ATOM 196 OE2 GLU 1 14 2.939 2.023 5.317 1.00 0.00 O ATOM 0 H GLU 1 14 1.367 7.604 3.048 1.00 0.00 H new ATOM 0 HA GLU 1 14 3.336 6.697 4.610 1.00 0.00 H new ATOM 0 HB2 GLU 1 14 2.095 4.383 3.437 1.00 0.00 H new ATOM 0 HB3 GLU 1 14 3.697 4.567 2.748 1.00 0.00 H new ATOM 0 HG2 GLU 1 14 4.665 4.679 5.029 1.00 0.00 H new ATOM 0 HG3 GLU 1 14 3.064 4.497 5.718 1.00 0.00 H new ATOM 203 N ASP 1 15 2.946 7.328 1.448 1.00 0.00 N ATOM 204 CA ASP 1 15 3.538 7.940 0.273 1.00 0.00 C ATOM 205 C ASP 1 15 4.275 9.215 0.649 1.00 0.00 C ATOM 206 O ASP 1 15 5.409 9.434 0.223 1.00 0.00 O ATOM 207 CB ASP 1 15 2.451 8.249 -0.757 1.00 0.00 C ATOM 208 CG ASP 1 15 2.829 7.803 -2.157 1.00 0.00 C ATOM 209 OD1 ASP 1 15 3.983 7.368 -2.353 1.00 0.00 O ATOM 210 OD2 ASP 1 15 1.970 7.891 -3.060 1.00 0.00 O ATOM 0 H ASP 1 15 1.936 7.194 1.390 1.00 0.00 H new ATOM 0 HA ASP 1 15 4.254 7.241 -0.160 1.00 0.00 H new ATOM 0 HB2 ASP 1 15 1.525 7.757 -0.461 1.00 0.00 H new ATOM 0 HB3 ASP 1 15 2.255 9.321 -0.762 1.00 0.00 H new ATOM 215 N CYS 1 16 3.621 10.055 1.448 1.00 0.00 N ATOM 216 CA CYS 1 16 4.212 11.314 1.882 1.00 0.00 C ATOM 217 C CYS 1 16 3.162 12.208 2.549 1.00 0.00 C ATOM 218 O CYS 1 16 1.959 11.992 2.400 1.00 0.00 O ATOM 219 CB CYS 1 16 4.866 12.014 0.679 1.00 0.00 C ATOM 220 SG CYS 1 16 4.915 13.838 0.758 1.00 0.00 S ATOM 0 H CYS 1 16 2.682 9.885 1.807 1.00 0.00 H new ATOM 0 HA CYS 1 16 4.981 11.112 2.627 1.00 0.00 H new ATOM 0 HB2 CYS 1 16 5.887 11.645 0.578 1.00 0.00 H new ATOM 0 HB3 CYS 1 16 4.330 11.722 -0.224 1.00 0.00 H new ATOM 225 N ASP 1 17 3.639 13.207 3.289 1.00 0.00 N ATOM 226 CA ASP 1 17 2.779 14.150 3.996 1.00 0.00 C ATOM 227 C ASP 1 17 1.668 13.430 4.749 1.00 0.00 C ATOM 228 O ASP 1 17 0.524 13.883 4.755 1.00 0.00 O ATOM 229 CB ASP 1 17 2.186 15.174 3.021 1.00 0.00 C ATOM 230 CG ASP 1 17 1.208 14.557 2.040 1.00 0.00 C ATOM 231 OD1 ASP 1 17 1.661 14.017 1.010 1.00 0.00 O ATOM 232 OD2 ASP 1 17 -0.012 14.617 2.302 1.00 0.00 O ATOM 0 H ASP 1 17 4.636 13.385 3.415 1.00 0.00 H new ATOM 0 HA ASP 1 17 3.394 14.676 4.726 1.00 0.00 H new ATOM 0 HB2 ASP 1 17 1.680 15.956 3.587 1.00 0.00 H new ATOM 0 HB3 ASP 1 17 2.994 15.652 2.468 1.00 0.00 H new ATOM 237 N CYS 1 18 2.018 12.306 5.383 1.00 0.00 N ATOM 238 CA CYS 1 18 1.052 11.509 6.142 1.00 0.00 C ATOM 239 C CYS 1 18 0.046 12.389 6.866 1.00 0.00 C ATOM 240 O CYS 1 18 -1.120 12.027 6.997 1.00 0.00 O ATOM 241 CB CYS 1 18 1.754 10.604 7.158 1.00 0.00 C ATOM 242 SG CYS 1 18 1.110 8.901 7.177 1.00 0.00 S ATOM 0 H CYS 1 18 2.965 11.928 5.385 1.00 0.00 H new ATOM 0 HA CYS 1 18 0.521 10.890 5.419 1.00 0.00 H new ATOM 0 HB2 CYS 1 18 2.821 10.579 6.935 1.00 0.00 H new ATOM 0 HB3 CYS 1 18 1.647 11.036 8.153 1.00 0.00 H new ATOM 247 N GLY 1 19 0.503 13.541 7.338 1.00 0.00 N ATOM 248 CA GLY 1 19 -0.381 14.435 8.048 1.00 0.00 C ATOM 249 C GLY 1 19 -0.880 13.832 9.330 1.00 0.00 C ATOM 250 O GLY 1 19 -0.555 14.319 10.406 1.00 0.00 O ATOM 0 H GLY 1 19 1.464 13.868 7.241 1.00 0.00 H new ATOM 0 HA2 GLY 1 19 0.143 15.366 8.265 1.00 0.00 H new ATOM 0 HA3 GLY 1 19 -1.229 14.687 7.412 1.00 0.00 H new ATOM 254 N SER 1 20 -1.671 12.768 9.225 1.00 0.00 N ATOM 255 CA SER 1 20 -2.215 12.124 10.403 1.00 0.00 C ATOM 256 C SER 1 20 -1.108 11.834 11.400 1.00 0.00 C ATOM 257 O SER 1 20 -0.325 10.897 11.241 1.00 0.00 O ATOM 258 CB SER 1 20 -2.955 10.847 10.032 1.00 0.00 C ATOM 259 OG SER 1 20 -2.058 9.835 9.610 1.00 0.00 O ATOM 0 H SER 1 20 -1.945 12.340 8.340 1.00 0.00 H new ATOM 0 HA SER 1 20 -2.931 12.802 10.866 1.00 0.00 H new ATOM 0 HB2 SER 1 20 -3.527 10.494 10.890 1.00 0.00 H new ATOM 0 HB3 SER 1 20 -3.670 11.057 9.236 1.00 0.00 H new ATOM 0 HG SER 1 20 -1.157 10.041 9.935 1.00 0.00 H new ATOM 265 N PRO 1 21 -1.026 12.680 12.431 1.00 0.00 N ATOM 266 CA PRO 1 21 -0.004 12.578 13.471 1.00 0.00 C ATOM 267 C PRO 1 21 0.032 11.207 14.127 1.00 0.00 C ATOM 268 O PRO 1 21 1.085 10.754 14.575 1.00 0.00 O ATOM 269 CB PRO 1 21 -0.409 13.659 14.476 1.00 0.00 C ATOM 270 CG PRO 1 21 -1.198 14.639 13.676 1.00 0.00 C ATOM 271 CD PRO 1 21 -1.925 13.826 12.644 1.00 0.00 C ATOM 0 HA PRO 1 21 1.000 12.712 13.069 1.00 0.00 H new ATOM 0 HB2 PRO 1 21 -1.003 13.242 15.289 1.00 0.00 H new ATOM 0 HB3 PRO 1 21 0.465 14.128 14.928 1.00 0.00 H new ATOM 0 HG2 PRO 1 21 -1.897 15.187 14.307 1.00 0.00 H new ATOM 0 HG3 PRO 1 21 -0.547 15.376 13.207 1.00 0.00 H new ATOM 0 HD2 PRO 1 21 -2.906 13.509 12.998 1.00 0.00 H new ATOM 0 HD3 PRO 1 21 -2.085 14.390 11.725 1.00 0.00 H new ATOM 279 N ALA 1 22 -1.115 10.536 14.165 1.00 0.00 N ATOM 280 CA ALA 1 22 -1.187 9.204 14.750 1.00 0.00 C ATOM 281 C ALA 1 22 -0.137 8.294 14.119 1.00 0.00 C ATOM 282 O ALA 1 22 0.294 7.310 14.719 1.00 0.00 O ATOM 283 CB ALA 1 22 -2.580 8.619 14.568 1.00 0.00 C ATOM 0 H ALA 1 22 -2.000 10.890 13.801 1.00 0.00 H new ATOM 0 HA ALA 1 22 -0.984 9.280 15.818 1.00 0.00 H new ATOM 0 HB1 ALA 1 22 -2.617 7.624 15.010 1.00 0.00 H new ATOM 0 HB2 ALA 1 22 -3.311 9.262 15.058 1.00 0.00 H new ATOM 0 HB3 ALA 1 22 -2.811 8.552 13.505 1.00 0.00 H new ATOM 289 N ASN 1 23 0.269 8.641 12.899 1.00 0.00 N ATOM 290 CA ASN 1 23 1.268 7.874 12.169 1.00 0.00 C ATOM 291 C ASN 1 23 2.532 8.705 11.919 1.00 0.00 C ATOM 292 O ASN 1 23 3.586 8.158 11.595 1.00 0.00 O ATOM 293 CB ASN 1 23 0.682 7.395 10.840 1.00 0.00 C ATOM 294 CG ASN 1 23 -0.650 6.693 11.016 1.00 0.00 C ATOM 295 OD1 ASN 1 23 -1.179 6.609 12.124 1.00 0.00 O ATOM 296 ND2 ASN 1 23 -1.200 6.184 9.919 1.00 0.00 N ATOM 0 H ASN 1 23 -0.083 9.455 12.395 1.00 0.00 H new ATOM 0 HA ASN 1 23 1.548 7.012 12.774 1.00 0.00 H new ATOM 0 HB2 ASN 1 23 0.555 8.248 10.173 1.00 0.00 H new ATOM 0 HB3 ASN 1 23 1.386 6.717 10.359 1.00 0.00 H new ATOM 0 HD21 ASN 1 23 -2.096 5.700 9.975 1.00 0.00 H new ATOM 0 HD22 ASN 1 23 -0.726 6.277 9.021 1.00 0.00 H new ATOM 303 N CYS 1 24 2.420 10.027 12.071 1.00 0.00 N ATOM 304 CA CYS 1 24 3.556 10.927 11.861 1.00 0.00 C ATOM 305 C CYS 1 24 4.736 10.529 12.741 1.00 0.00 C ATOM 306 O CYS 1 24 4.845 10.962 13.888 1.00 0.00 O ATOM 307 CB CYS 1 24 3.141 12.376 12.152 1.00 0.00 C ATOM 308 SG CYS 1 24 4.369 13.643 11.677 1.00 0.00 S ATOM 0 H CYS 1 24 1.555 10.497 12.338 1.00 0.00 H new ATOM 0 HA CYS 1 24 3.868 10.849 10.819 1.00 0.00 H new ATOM 0 HB2 CYS 1 24 2.208 12.583 11.628 1.00 0.00 H new ATOM 0 HB3 CYS 1 24 2.936 12.472 13.218 1.00 0.00 H new ATOM 313 N GLN 1 25 5.617 9.697 12.192 1.00 0.00 N ATOM 314 CA GLN 1 25 6.791 9.233 12.920 1.00 0.00 C ATOM 315 C GLN 1 25 6.384 8.437 14.156 1.00 0.00 C ATOM 316 O GLN 1 25 6.643 8.849 15.287 1.00 0.00 O ATOM 317 CB GLN 1 25 7.669 10.419 13.325 1.00 0.00 C ATOM 318 CG GLN 1 25 8.660 10.837 12.251 1.00 0.00 C ATOM 319 CD GLN 1 25 9.970 10.078 12.339 1.00 0.00 C ATOM 320 OE1 GLN 1 25 10.795 10.432 13.317 1.00 0.00 O flip ATOM 321 NE2 GLN 1 25 10.236 9.182 11.537 1.00 0.00 N flip ATOM 0 H GLN 1 25 5.538 9.331 11.243 1.00 0.00 H new ATOM 0 HA GLN 1 25 7.362 8.579 12.261 1.00 0.00 H new ATOM 0 HB2 GLN 1 25 7.029 11.268 13.568 1.00 0.00 H new ATOM 0 HB3 GLN 1 25 8.216 10.162 14.232 1.00 0.00 H new ATOM 0 HG2 GLN 1 25 8.216 10.675 11.269 1.00 0.00 H new ATOM 0 HG3 GLN 1 25 8.857 11.905 12.339 1.00 0.00 H new ATOM 0 HE21 GLN 1 25 9.572 8.943 10.801 1.00 0.00 H new ATOM 0 HE22 GLN 1 25 11.120 8.679 11.609 1.00 0.00 H new ATOM 330 N ASP 1 26 5.744 7.292 13.933 1.00 0.00 N ATOM 331 CA ASP 1 26 5.301 6.441 15.032 1.00 0.00 C ATOM 332 C ASP 1 26 4.670 5.152 14.512 1.00 0.00 C ATOM 333 O ASP 1 26 4.867 4.081 15.085 1.00 0.00 O ATOM 334 CB ASP 1 26 4.302 7.193 15.915 1.00 0.00 C ATOM 335 CG ASP 1 26 4.951 7.772 17.157 1.00 0.00 C ATOM 336 OD1 ASP 1 26 5.596 7.005 17.902 1.00 0.00 O ATOM 337 OD2 ASP 1 26 4.813 8.993 17.384 1.00 0.00 O ATOM 0 H ASP 1 26 5.522 6.934 13.004 1.00 0.00 H new ATOM 0 HA ASP 1 26 6.176 6.177 15.626 1.00 0.00 H new ATOM 0 HB2 ASP 1 26 3.845 7.997 15.338 1.00 0.00 H new ATOM 0 HB3 ASP 1 26 3.500 6.516 16.209 1.00 0.00 H new ATOM 342 N ARG 1 27 3.904 5.261 13.430 1.00 0.00 N ATOM 343 CA ARG 1 27 3.243 4.098 12.848 1.00 0.00 C ATOM 344 C ARG 1 27 4.120 3.435 11.784 1.00 0.00 C ATOM 345 O ARG 1 27 4.905 2.538 12.093 1.00 0.00 O ATOM 346 CB ARG 1 27 1.885 4.498 12.259 1.00 0.00 C ATOM 347 CG ARG 1 27 1.172 3.363 11.539 1.00 0.00 C ATOM 348 CD ARG 1 27 0.640 2.329 12.518 1.00 0.00 C ATOM 349 NE ARG 1 27 1.537 1.182 12.643 1.00 0.00 N ATOM 350 CZ ARG 1 27 1.206 0.045 13.250 1.00 0.00 C ATOM 351 NH1 ARG 1 27 0.001 -0.102 13.787 1.00 0.00 N ATOM 352 NH2 ARG 1 27 2.081 -0.949 13.319 1.00 0.00 N ATOM 0 H ARG 1 27 3.727 6.138 12.941 1.00 0.00 H new ATOM 0 HA ARG 1 27 3.079 3.369 13.642 1.00 0.00 H new ATOM 0 HB2 ARG 1 27 1.245 4.866 13.061 1.00 0.00 H new ATOM 0 HB3 ARG 1 27 2.030 5.324 11.563 1.00 0.00 H new ATOM 0 HG2 ARG 1 27 0.348 3.765 10.950 1.00 0.00 H new ATOM 0 HG3 ARG 1 27 1.859 2.885 10.841 1.00 0.00 H new ATOM 0 HD2 ARG 1 27 0.504 2.791 13.496 1.00 0.00 H new ATOM 0 HD3 ARG 1 27 -0.341 1.988 12.188 1.00 0.00 H new ATOM 0 HE ARG 1 27 2.472 1.257 12.241 1.00 0.00 H new ATOM 0 HH11 ARG 1 27 -0.677 0.659 13.736 1.00 0.00 H new ATOM 0 HH12 ARG 1 27 -0.247 -0.976 14.251 1.00 0.00 H new ATOM 0 HH21 ARG 1 27 3.008 -0.842 12.907 1.00 0.00 H new ATOM 0 HH22 ARG 1 27 1.827 -1.820 13.784 1.00 0.00 H new ATOM 366 N CYS 1 28 3.985 3.873 10.535 1.00 0.00 N ATOM 367 CA CYS 1 28 4.769 3.309 9.444 1.00 0.00 C ATOM 368 C CYS 1 28 4.879 4.292 8.282 1.00 0.00 C ATOM 369 O CYS 1 28 5.077 3.891 7.136 1.00 0.00 O ATOM 370 CB CYS 1 28 4.138 2.002 8.961 1.00 0.00 C ATOM 371 SG CYS 1 28 5.314 0.850 8.178 1.00 0.00 S ATOM 0 H CYS 1 28 3.342 4.614 10.256 1.00 0.00 H new ATOM 0 HA CYS 1 28 5.772 3.107 9.819 1.00 0.00 H new ATOM 0 HB2 CYS 1 28 3.668 1.503 9.809 1.00 0.00 H new ATOM 0 HB3 CYS 1 28 3.346 2.235 8.249 1.00 0.00 H new ATOM 376 N CYS 1 29 4.757 5.579 8.583 1.00 0.00 N ATOM 377 CA CYS 1 29 4.848 6.608 7.554 1.00 0.00 C ATOM 378 C CYS 1 29 5.576 7.841 8.063 1.00 0.00 C ATOM 379 O CYS 1 29 5.746 8.031 9.267 1.00 0.00 O ATOM 380 CB CYS 1 29 3.454 6.998 7.067 1.00 0.00 C ATOM 381 SG CYS 1 29 2.458 7.888 8.301 1.00 0.00 S ATOM 0 H CYS 1 29 4.596 5.934 9.526 1.00 0.00 H new ATOM 0 HA CYS 1 29 5.419 6.193 6.723 1.00 0.00 H new ATOM 0 HB2 CYS 1 29 3.553 7.621 6.178 1.00 0.00 H new ATOM 0 HB3 CYS 1 29 2.920 6.096 6.767 1.00 0.00 H new ATOM 386 N ASN 1 30 5.997 8.674 7.126 1.00 0.00 N ATOM 387 CA ASN 1 30 6.703 9.899 7.444 1.00 0.00 C ATOM 388 C ASN 1 30 5.868 11.109 7.081 1.00 0.00 C ATOM 389 O ASN 1 30 5.892 11.587 5.947 1.00 0.00 O ATOM 390 CB ASN 1 30 8.038 9.948 6.711 1.00 0.00 C ATOM 391 CG ASN 1 30 9.101 9.105 7.388 1.00 0.00 C ATOM 392 OD1 ASN 1 30 9.250 9.280 8.695 1.00 0.00 O flip ATOM 393 ND2 ASN 1 30 9.780 8.306 6.743 1.00 0.00 N flip ATOM 0 H ASN 1 30 5.859 8.519 6.127 1.00 0.00 H new ATOM 0 HA ASN 1 30 6.889 9.915 8.518 1.00 0.00 H new ATOM 0 HB2 ASN 1 30 7.900 9.600 5.687 1.00 0.00 H new ATOM 0 HB3 ASN 1 30 8.380 10.981 6.653 1.00 0.00 H new ATOM 0 HD21 ASN 1 30 9.631 8.204 5.739 1.00 0.00 H new ATOM 0 HD22 ASN 1 30 10.491 7.746 7.213 1.00 0.00 H new ATOM 400 N ALA 1 31 5.152 11.613 8.068 1.00 0.00 N ATOM 401 CA ALA 1 31 4.324 12.795 7.880 1.00 0.00 C ATOM 402 C ALA 1 31 5.201 14.034 7.961 1.00 0.00 C ATOM 403 O ALA 1 31 4.851 15.100 7.453 1.00 0.00 O ATOM 404 CB ALA 1 31 3.203 12.850 8.913 1.00 0.00 C ATOM 0 H ALA 1 31 5.125 11.224 9.010 1.00 0.00 H new ATOM 0 HA ALA 1 31 3.854 12.750 6.897 1.00 0.00 H new ATOM 0 HB1 ALA 1 31 2.600 13.743 8.749 1.00 0.00 H new ATOM 0 HB2 ALA 1 31 2.574 11.965 8.815 1.00 0.00 H new ATOM 0 HB3 ALA 1 31 3.632 12.881 9.914 1.00 0.00 H new ATOM 410 N ALA 1 32 6.363 13.866 8.588 1.00 0.00 N ATOM 411 CA ALA 1 32 7.328 14.944 8.727 1.00 0.00 C ATOM 412 C ALA 1 32 8.469 14.762 7.733 1.00 0.00 C ATOM 413 O ALA 1 32 9.292 15.658 7.543 1.00 0.00 O ATOM 414 CB ALA 1 32 7.870 14.985 10.147 1.00 0.00 C ATOM 0 H ALA 1 32 6.657 12.985 9.009 1.00 0.00 H new ATOM 0 HA ALA 1 32 6.828 15.889 8.516 1.00 0.00 H new ATOM 0 HB1 ALA 1 32 8.592 15.797 10.238 1.00 0.00 H new ATOM 0 HB2 ALA 1 32 7.049 15.149 10.845 1.00 0.00 H new ATOM 0 HB3 ALA 1 32 8.358 14.038 10.378 1.00 0.00 H new ATOM 420 N THR 1 33 8.519 13.584 7.114 1.00 0.00 N ATOM 421 CA THR 1 33 9.564 13.265 6.155 1.00 0.00 C ATOM 422 C THR 1 33 9.003 13.059 4.751 1.00 0.00 C ATOM 423 O THR 1 33 9.733 12.694 3.829 1.00 0.00 O ATOM 424 CB THR 1 33 10.322 12.025 6.621 1.00 0.00 C ATOM 425 OG1 THR 1 33 9.890 11.633 7.916 1.00 0.00 O ATOM 426 CG2 THR 1 33 11.805 12.237 6.693 1.00 0.00 C ATOM 0 H THR 1 33 7.843 12.835 7.263 1.00 0.00 H new ATOM 0 HA THR 1 33 10.249 14.111 6.103 1.00 0.00 H new ATOM 0 HB THR 1 33 10.109 11.256 5.879 1.00 0.00 H new ATOM 0 HG1 THR 1 33 10.663 11.346 8.446 1.00 0.00 H new ATOM 0 HG21 THR 1 33 12.288 11.320 7.030 1.00 0.00 H new ATOM 0 HG22 THR 1 33 12.183 12.504 5.706 1.00 0.00 H new ATOM 0 HG23 THR 1 33 12.024 13.042 7.395 1.00 0.00 H new ATOM 434 N CYS 1 34 7.710 13.315 4.589 1.00 0.00 N ATOM 435 CA CYS 1 34 7.053 13.181 3.295 1.00 0.00 C ATOM 436 C CYS 1 34 7.425 11.870 2.598 1.00 0.00 C ATOM 437 O CYS 1 34 7.881 11.868 1.456 1.00 0.00 O ATOM 438 CB CYS 1 34 7.396 14.396 2.419 1.00 0.00 C ATOM 439 SG CYS 1 34 6.893 14.271 0.669 1.00 0.00 S ATOM 0 H CYS 1 34 7.093 13.618 5.343 1.00 0.00 H new ATOM 0 HA CYS 1 34 5.975 13.150 3.457 1.00 0.00 H new ATOM 0 HB2 CYS 1 34 6.925 15.278 2.852 1.00 0.00 H new ATOM 0 HB3 CYS 1 34 8.473 14.558 2.459 1.00 0.00 H new ATOM 444 N LYS 1 35 7.228 10.751 3.290 1.00 0.00 N ATOM 445 CA LYS 1 35 7.540 9.452 2.712 1.00 0.00 C ATOM 446 C LYS 1 35 7.140 8.315 3.637 1.00 0.00 C ATOM 447 O LYS 1 35 6.627 8.534 4.728 1.00 0.00 O ATOM 448 CB LYS 1 35 9.030 9.353 2.410 1.00 0.00 C ATOM 449 CG LYS 1 35 9.363 9.582 0.948 1.00 0.00 C ATOM 450 CD LYS 1 35 9.777 8.293 0.263 1.00 0.00 C ATOM 451 CE LYS 1 35 9.847 8.467 -1.243 1.00 0.00 C ATOM 452 NZ LYS 1 35 11.099 9.153 -1.665 1.00 0.00 N ATOM 0 H LYS 1 35 6.858 10.719 4.240 1.00 0.00 H new ATOM 0 HA LYS 1 35 6.968 9.362 1.789 1.00 0.00 H new ATOM 0 HB2 LYS 1 35 9.566 10.084 3.016 1.00 0.00 H new ATOM 0 HB3 LYS 1 35 9.389 8.368 2.707 1.00 0.00 H new ATOM 0 HG2 LYS 1 35 8.497 10.004 0.438 1.00 0.00 H new ATOM 0 HG3 LYS 1 35 10.168 10.313 0.867 1.00 0.00 H new ATOM 0 HD2 LYS 1 35 10.749 7.974 0.640 1.00 0.00 H new ATOM 0 HD3 LYS 1 35 9.066 7.504 0.507 1.00 0.00 H new ATOM 0 HE2 LYS 1 35 9.788 7.491 -1.724 1.00 0.00 H new ATOM 0 HE3 LYS 1 35 8.986 9.042 -1.582 1.00 0.00 H new ATOM 0 HZ1 LYS 1 35 11.108 9.253 -2.700 1.00 0.00 H new ATOM 0 HZ2 LYS 1 35 11.144 10.095 -1.226 1.00 0.00 H new ATOM 0 HZ3 LYS 1 35 11.921 8.591 -1.364 1.00 0.00 H new ATOM 466 N LEU 1 36 7.400 7.098 3.190 1.00 0.00 N ATOM 467 CA LEU 1 36 7.099 5.916 3.984 1.00 0.00 C ATOM 468 C LEU 1 36 8.231 5.680 4.978 1.00 0.00 C ATOM 469 O LEU 1 36 9.327 6.215 4.809 1.00 0.00 O ATOM 470 CB LEU 1 36 6.921 4.693 3.085 1.00 0.00 C ATOM 471 CG LEU 1 36 8.059 4.455 2.090 1.00 0.00 C ATOM 472 CD1 LEU 1 36 8.473 2.992 2.092 1.00 0.00 C ATOM 473 CD2 LEU 1 36 7.646 4.898 0.694 1.00 0.00 C ATOM 0 H LEU 1 36 7.819 6.901 2.281 1.00 0.00 H new ATOM 0 HA LEU 1 36 6.166 6.076 4.524 1.00 0.00 H new ATOM 0 HB2 LEU 1 36 6.817 3.809 3.715 1.00 0.00 H new ATOM 0 HB3 LEU 1 36 5.989 4.800 2.530 1.00 0.00 H new ATOM 0 HG LEU 1 36 8.918 5.051 2.397 1.00 0.00 H new ATOM 0 HD11 LEU 1 36 9.283 2.842 1.378 1.00 0.00 H new ATOM 0 HD12 LEU 1 36 8.811 2.711 3.089 1.00 0.00 H new ATOM 0 HD13 LEU 1 36 7.622 2.373 1.810 1.00 0.00 H new ATOM 0 HD21 LEU 1 36 8.467 4.722 -0.001 1.00 0.00 H new ATOM 0 HD22 LEU 1 36 6.772 4.330 0.375 1.00 0.00 H new ATOM 0 HD23 LEU 1 36 7.403 5.960 0.706 1.00 0.00 H new ATOM 485 N THR 1 37 7.974 4.897 6.018 1.00 0.00 N ATOM 486 CA THR 1 37 8.997 4.635 7.024 1.00 0.00 C ATOM 487 C THR 1 37 9.999 3.588 6.559 1.00 0.00 C ATOM 488 O THR 1 37 9.733 2.815 5.639 1.00 0.00 O ATOM 489 CB THR 1 37 8.366 4.188 8.336 1.00 0.00 C ATOM 490 OG1 THR 1 37 7.264 3.334 8.101 1.00 0.00 O ATOM 491 CG2 THR 1 37 7.898 5.347 9.182 1.00 0.00 C ATOM 0 H THR 1 37 7.079 4.438 6.187 1.00 0.00 H new ATOM 0 HA THR 1 37 9.532 5.572 7.180 1.00 0.00 H new ATOM 0 HB THR 1 37 9.149 3.658 8.878 1.00 0.00 H new ATOM 0 HG1 THR 1 37 7.379 2.504 8.610 1.00 0.00 H new ATOM 0 HG21 THR 1 37 7.457 4.969 10.104 1.00 0.00 H new ATOM 0 HG22 THR 1 37 8.746 5.989 9.421 1.00 0.00 H new ATOM 0 HG23 THR 1 37 7.152 5.921 8.632 1.00 0.00 H new ATOM 499 N PRO 1 38 11.174 3.554 7.209 1.00 0.00 N ATOM 500 CA PRO 1 38 12.238 2.601 6.884 1.00 0.00 C ATOM 501 C PRO 1 38 11.763 1.154 6.965 1.00 0.00 C ATOM 502 O PRO 1 38 11.065 0.771 7.904 1.00 0.00 O ATOM 503 CB PRO 1 38 13.307 2.874 7.953 1.00 0.00 C ATOM 504 CG PRO 1 38 12.610 3.642 9.022 1.00 0.00 C ATOM 505 CD PRO 1 38 11.558 4.440 8.319 1.00 0.00 C ATOM 0 HA PRO 1 38 12.598 2.728 5.863 1.00 0.00 H new ATOM 0 HB2 PRO 1 38 13.719 1.943 8.343 1.00 0.00 H new ATOM 0 HB3 PRO 1 38 14.140 3.443 7.540 1.00 0.00 H new ATOM 0 HG2 PRO 1 38 12.168 2.974 9.761 1.00 0.00 H new ATOM 0 HG3 PRO 1 38 13.304 4.291 9.555 1.00 0.00 H new ATOM 0 HD2 PRO 1 38 10.714 4.662 8.972 1.00 0.00 H new ATOM 0 HD3 PRO 1 38 11.944 5.394 7.961 1.00 0.00 H new ATOM 513 N GLY 1 39 12.146 0.354 5.976 1.00 0.00 N ATOM 514 CA GLY 1 39 11.751 -1.042 5.955 1.00 0.00 C ATOM 515 C GLY 1 39 10.521 -1.286 5.103 1.00 0.00 C ATOM 516 O GLY 1 39 10.382 -2.344 4.490 1.00 0.00 O ATOM 0 H GLY 1 39 12.723 0.648 5.188 1.00 0.00 H new ATOM 0 HA2 GLY 1 39 12.577 -1.644 5.576 1.00 0.00 H new ATOM 0 HA3 GLY 1 39 11.555 -1.376 6.974 1.00 0.00 H new ATOM 520 N SER 1 40 9.626 -0.304 5.064 1.00 0.00 N ATOM 521 CA SER 1 40 8.401 -0.417 4.281 1.00 0.00 C ATOM 522 C SER 1 40 8.717 -0.622 2.803 1.00 0.00 C ATOM 523 O SER 1 40 9.416 0.185 2.190 1.00 0.00 O ATOM 524 CB SER 1 40 7.540 0.835 4.461 1.00 0.00 C ATOM 525 OG SER 1 40 6.804 0.779 5.670 1.00 0.00 O ATOM 0 H SER 1 40 9.726 0.579 5.565 1.00 0.00 H new ATOM 0 HA SER 1 40 7.848 -1.285 4.640 1.00 0.00 H new ATOM 0 HB2 SER 1 40 8.176 1.720 4.459 1.00 0.00 H new ATOM 0 HB3 SER 1 40 6.855 0.933 3.619 1.00 0.00 H new ATOM 0 HG SER 1 40 5.960 1.265 5.562 1.00 0.00 H new ATOM 531 N GLN 1 41 8.195 -1.704 2.235 1.00 0.00 N ATOM 532 CA GLN 1 41 8.421 -2.012 0.828 1.00 0.00 C ATOM 533 C GLN 1 41 7.625 -1.066 -0.065 1.00 0.00 C ATOM 534 O GLN 1 41 8.123 -0.594 -1.087 1.00 0.00 O ATOM 535 CB GLN 1 41 8.036 -3.464 0.531 1.00 0.00 C ATOM 536 CG GLN 1 41 9.211 -4.329 0.105 1.00 0.00 C ATOM 537 CD GLN 1 41 9.418 -4.332 -1.397 1.00 0.00 C ATOM 538 OE1 GLN 1 41 9.483 -5.389 -2.024 1.00 0.00 O ATOM 539 NE2 GLN 1 41 9.525 -3.145 -1.982 1.00 0.00 N ATOM 0 H GLN 1 41 7.613 -2.382 2.727 1.00 0.00 H new ATOM 0 HA GLN 1 41 9.482 -1.879 0.616 1.00 0.00 H new ATOM 0 HB2 GLN 1 41 7.578 -3.899 1.420 1.00 0.00 H new ATOM 0 HB3 GLN 1 41 7.281 -3.478 -0.255 1.00 0.00 H new ATOM 0 HG2 GLN 1 41 10.117 -3.970 0.592 1.00 0.00 H new ATOM 0 HG3 GLN 1 41 9.048 -5.351 0.448 1.00 0.00 H new ATOM 0 HE21 GLN 1 41 9.465 -2.294 -1.423 1.00 0.00 H new ATOM 0 HE22 GLN 1 41 9.667 -3.084 -2.990 1.00 0.00 H new ATOM 548 N CYS 1 42 6.386 -0.795 0.329 1.00 0.00 N ATOM 549 CA CYS 1 42 5.520 0.095 -0.435 1.00 0.00 C ATOM 550 C CYS 1 42 4.671 0.950 0.493 1.00 0.00 C ATOM 551 O CYS 1 42 4.319 0.529 1.595 1.00 0.00 O ATOM 552 CB CYS 1 42 4.619 -0.712 -1.367 1.00 0.00 C ATOM 553 SG CYS 1 42 3.618 -1.974 -0.518 1.00 0.00 S ATOM 0 H CYS 1 42 5.959 -1.178 1.172 1.00 0.00 H new ATOM 0 HA CYS 1 42 6.152 0.752 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS 1 42 3.953 -0.029 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS 1 42 5.237 -1.200 -2.121 1.00 0.00 H new ATOM 558 N ASN 1 43 4.342 2.151 0.039 1.00 0.00 N ATOM 559 CA ASN 1 43 3.529 3.064 0.828 1.00 0.00 C ATOM 560 C ASN 1 43 2.067 2.638 0.803 1.00 0.00 C ATOM 561 O ASN 1 43 1.337 2.825 1.776 1.00 0.00 O ATOM 562 CB ASN 1 43 3.667 4.494 0.302 1.00 0.00 C ATOM 563 CG ASN 1 43 3.511 4.577 -1.204 1.00 0.00 C ATOM 564 OD1 ASN 1 43 2.425 4.358 -1.740 1.00 0.00 O ATOM 565 ND2 ASN 1 43 4.601 4.892 -1.896 1.00 0.00 N ATOM 0 H ASN 1 43 4.625 2.515 -0.871 1.00 0.00 H new ATOM 0 HA ASN 1 43 3.884 3.033 1.858 1.00 0.00 H new ATOM 0 HB2 ASN 1 43 2.917 5.126 0.777 1.00 0.00 H new ATOM 0 HB3 ASN 1 43 4.643 4.889 0.585 1.00 0.00 H new ATOM 0 HD21 ASN 1 43 4.558 4.960 -2.913 1.00 0.00 H new ATOM 0 HD22 ASN 1 43 5.481 5.066 -1.410 1.00 0.00 H new ATOM 572 N TYR 1 44 1.653 2.058 -0.317 1.00 0.00 N ATOM 573 CA TYR 1 44 0.280 1.593 -0.484 1.00 0.00 C ATOM 574 C TYR 1 44 0.088 0.983 -1.868 1.00 0.00 C ATOM 575 O TYR 1 44 0.967 1.079 -2.725 1.00 0.00 O ATOM 576 CB TYR 1 44 -0.713 2.743 -0.273 1.00 0.00 C ATOM 577 CG TYR 1 44 -0.666 3.801 -1.353 1.00 0.00 C ATOM 578 CD1 TYR 1 44 -1.147 3.538 -2.630 1.00 0.00 C ATOM 579 CD2 TYR 1 44 -0.143 5.062 -1.096 1.00 0.00 C ATOM 580 CE1 TYR 1 44 -1.106 4.499 -3.620 1.00 0.00 C ATOM 581 CE2 TYR 1 44 -0.098 6.030 -2.080 1.00 0.00 C ATOM 582 CZ TYR 1 44 -0.581 5.744 -3.341 1.00 0.00 C ATOM 583 OH TYR 1 44 -0.539 6.705 -4.325 1.00 0.00 O ATOM 0 H TYR 1 44 2.251 1.898 -1.127 1.00 0.00 H new ATOM 0 HA TYR 1 44 0.088 0.827 0.267 1.00 0.00 H new ATOM 0 HB2 TYR 1 44 -1.722 2.334 -0.223 1.00 0.00 H new ATOM 0 HB3 TYR 1 44 -0.511 3.212 0.690 1.00 0.00 H new ATOM 0 HD1 TYR 1 44 -1.560 2.565 -2.852 1.00 0.00 H new ATOM 0 HD2 TYR 1 44 0.235 5.289 -0.110 1.00 0.00 H new ATOM 0 HE1 TYR 1 44 -1.483 4.278 -4.608 1.00 0.00 H new ATOM 0 HE2 TYR 1 44 0.313 7.005 -1.864 1.00 0.00 H new ATOM 0 HH TYR 1 44 0.239 7.283 -4.184 1.00 0.00 H new ATOM 593 N GLY 1 45 -1.063 0.358 -2.082 1.00 0.00 N ATOM 594 CA GLY 1 45 -1.342 -0.253 -3.367 1.00 0.00 C ATOM 595 C GLY 1 45 -2.088 -1.565 -3.240 1.00 0.00 C ATOM 596 O GLY 1 45 -2.375 -2.021 -2.133 1.00 0.00 O ATOM 0 H GLY 1 45 -1.807 0.263 -1.390 1.00 0.00 H new ATOM 0 HA2 GLY 1 45 -1.929 0.437 -3.973 1.00 0.00 H new ATOM 0 HA3 GLY 1 45 -0.404 -0.423 -3.896 1.00 0.00 H new ATOM 600 N GLU 1 46 -2.404 -2.170 -4.379 1.00 0.00 N ATOM 601 CA GLU 1 46 -3.124 -3.439 -4.399 1.00 0.00 C ATOM 602 C GLU 1 46 -2.348 -4.523 -3.658 1.00 0.00 C ATOM 603 O GLU 1 46 -2.930 -5.343 -2.948 1.00 0.00 O ATOM 604 CB GLU 1 46 -3.369 -3.879 -5.843 1.00 0.00 C ATOM 605 CG GLU 1 46 -4.620 -3.274 -6.460 1.00 0.00 C ATOM 606 CD GLU 1 46 -4.307 -2.170 -7.450 1.00 0.00 C ATOM 607 OE1 GLU 1 46 -3.899 -2.489 -8.586 1.00 0.00 O ATOM 608 OE2 GLU 1 46 -4.470 -0.985 -7.089 1.00 0.00 O ATOM 0 H GLU 1 46 -2.173 -1.802 -5.302 1.00 0.00 H new ATOM 0 HA GLU 1 46 -4.079 -3.293 -3.895 1.00 0.00 H new ATOM 0 HB2 GLU 1 46 -2.506 -3.604 -6.449 1.00 0.00 H new ATOM 0 HB3 GLU 1 46 -3.448 -4.966 -5.874 1.00 0.00 H new ATOM 0 HG2 GLU 1 46 -5.188 -4.057 -6.962 1.00 0.00 H new ATOM 0 HG3 GLU 1 46 -5.256 -2.877 -5.668 1.00 0.00 H new ATOM 615 N CYS 1 47 -1.034 -4.525 -3.840 1.00 0.00 N ATOM 616 CA CYS 1 47 -0.170 -5.512 -3.203 1.00 0.00 C ATOM 617 C CYS 1 47 0.352 -5.022 -1.854 1.00 0.00 C ATOM 618 O CYS 1 47 0.981 -5.778 -1.117 1.00 0.00 O ATOM 619 CB CYS 1 47 1.012 -5.829 -4.118 1.00 0.00 C ATOM 620 SG CYS 1 47 0.751 -7.265 -5.200 1.00 0.00 S ATOM 0 H CYS 1 47 -0.541 -3.851 -4.426 1.00 0.00 H new ATOM 0 HA CYS 1 47 -0.764 -6.410 -3.030 1.00 0.00 H new ATOM 0 HB2 CYS 1 47 1.223 -4.956 -4.736 1.00 0.00 H new ATOM 0 HB3 CYS 1 47 1.895 -6.006 -3.504 1.00 0.00 H new ATOM 625 N CYS 1 48 0.107 -3.756 -1.538 1.00 0.00 N ATOM 626 CA CYS 1 48 0.579 -3.190 -0.282 1.00 0.00 C ATOM 627 C CYS 1 48 -0.279 -3.641 0.894 1.00 0.00 C ATOM 628 O CYS 1 48 -1.508 -3.629 0.826 1.00 0.00 O ATOM 629 CB CYS 1 48 0.603 -1.665 -0.363 1.00 0.00 C ATOM 630 SG CYS 1 48 2.110 -0.909 0.328 1.00 0.00 S ATOM 0 H CYS 1 48 -0.412 -3.107 -2.129 1.00 0.00 H new ATOM 0 HA CYS 1 48 1.592 -3.555 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS 1 48 0.504 -1.365 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS 1 48 -0.264 -1.270 0.166 1.00 0.00 H new ATOM 635 N ASP 1 49 0.387 -4.034 1.974 1.00 0.00 N ATOM 636 CA ASP 1 49 -0.294 -4.487 3.179 1.00 0.00 C ATOM 637 C ASP 1 49 0.499 -4.093 4.420 1.00 0.00 C ATOM 638 O ASP 1 49 1.517 -4.708 4.740 1.00 0.00 O ATOM 639 CB ASP 1 49 -0.489 -6.004 3.142 1.00 0.00 C ATOM 640 CG ASP 1 49 -1.595 -6.467 4.069 1.00 0.00 C ATOM 641 OD1 ASP 1 49 -2.510 -5.664 4.350 1.00 0.00 O ATOM 642 OD2 ASP 1 49 -1.547 -7.633 4.515 1.00 0.00 O ATOM 0 H ASP 1 49 1.405 -4.047 2.038 1.00 0.00 H new ATOM 0 HA ASP 1 49 -1.272 -4.007 3.222 1.00 0.00 H new ATOM 0 HB2 ASP 1 49 -0.720 -6.313 2.123 1.00 0.00 H new ATOM 0 HB3 ASP 1 49 0.444 -6.494 3.420 1.00 0.00 H new ATOM 647 N GLN 1 50 0.028 -3.061 5.114 1.00 0.00 N ATOM 648 CA GLN 1 50 0.692 -2.577 6.322 1.00 0.00 C ATOM 649 C GLN 1 50 1.996 -1.859 5.979 1.00 0.00 C ATOM 650 O GLN 1 50 2.051 -0.629 5.967 1.00 0.00 O ATOM 651 CB GLN 1 50 0.965 -3.734 7.289 1.00 0.00 C ATOM 652 CG GLN 1 50 0.254 -3.590 8.625 1.00 0.00 C ATOM 653 CD GLN 1 50 1.091 -4.084 9.788 1.00 0.00 C ATOM 654 OE1 GLN 1 50 1.169 -3.436 10.832 1.00 0.00 O ATOM 655 NE2 GLN 1 50 1.723 -5.239 9.613 1.00 0.00 N ATOM 0 H GLN 1 50 -0.813 -2.542 4.860 1.00 0.00 H new ATOM 0 HA GLN 1 50 0.025 -1.865 6.808 1.00 0.00 H new ATOM 0 HB2 GLN 1 50 0.656 -4.669 6.821 1.00 0.00 H new ATOM 0 HB3 GLN 1 50 2.039 -3.805 7.464 1.00 0.00 H new ATOM 0 HG2 GLN 1 50 -0.001 -2.543 8.785 1.00 0.00 H new ATOM 0 HG3 GLN 1 50 -0.683 -4.146 8.595 1.00 0.00 H new ATOM 0 HE21 GLN 1 50 1.630 -5.743 8.731 1.00 0.00 H new ATOM 0 HE22 GLN 1 50 2.301 -5.622 10.361 1.00 0.00 H new ATOM 664 N CYS 1 51 3.045 -2.630 5.703 1.00 0.00 N ATOM 665 CA CYS 1 51 4.346 -2.061 5.365 1.00 0.00 C ATOM 666 C CYS 1 51 5.141 -3.005 4.465 1.00 0.00 C ATOM 667 O CYS 1 51 6.370 -2.945 4.424 1.00 0.00 O ATOM 668 CB CYS 1 51 5.148 -1.765 6.636 1.00 0.00 C ATOM 669 SG CYS 1 51 4.226 -0.843 7.912 1.00 0.00 S ATOM 0 H CYS 1 51 3.019 -3.650 5.707 1.00 0.00 H new ATOM 0 HA CYS 1 51 4.171 -1.130 4.825 1.00 0.00 H new ATOM 0 HB2 CYS 1 51 5.490 -2.708 7.063 1.00 0.00 H new ATOM 0 HB3 CYS 1 51 6.037 -1.196 6.365 1.00 0.00 H new ATOM 674 N ARG 1 52 4.437 -3.876 3.747 1.00 0.00 N ATOM 675 CA ARG 1 52 5.088 -4.828 2.853 1.00 0.00 C ATOM 676 C ARG 1 52 4.140 -5.274 1.744 1.00 0.00 C ATOM 677 O ARG 1 52 2.970 -4.890 1.724 1.00 0.00 O ATOM 678 CB ARG 1 52 5.579 -6.045 3.640 1.00 0.00 C ATOM 679 CG ARG 1 52 6.939 -6.554 3.189 1.00 0.00 C ATOM 680 CD ARG 1 52 8.054 -6.027 4.078 1.00 0.00 C ATOM 681 NE ARG 1 52 9.285 -5.788 3.328 1.00 0.00 N ATOM 682 CZ ARG 1 52 10.418 -5.362 3.881 1.00 0.00 C ATOM 683 NH1 ARG 1 52 10.482 -5.127 5.185 1.00 0.00 N ATOM 684 NH2 ARG 1 52 11.492 -5.170 3.126 1.00 0.00 N ATOM 0 H ARG 1 52 3.419 -3.942 3.767 1.00 0.00 H new ATOM 0 HA ARG 1 52 5.943 -4.330 2.395 1.00 0.00 H new ATOM 0 HB2 ARG 1 52 5.630 -5.787 4.698 1.00 0.00 H new ATOM 0 HB3 ARG 1 52 4.849 -6.849 3.543 1.00 0.00 H new ATOM 0 HG2 ARG 1 52 6.944 -7.644 3.205 1.00 0.00 H new ATOM 0 HG3 ARG 1 52 7.119 -6.249 2.158 1.00 0.00 H new ATOM 0 HD2 ARG 1 52 7.732 -5.100 4.552 1.00 0.00 H new ATOM 0 HD3 ARG 1 52 8.249 -6.742 4.877 1.00 0.00 H new ATOM 0 HE ARG 1 52 9.275 -5.958 2.322 1.00 0.00 H new ATOM 0 HH11 ARG 1 52 9.660 -5.273 5.770 1.00 0.00 H new ATOM 0 HH12 ARG 1 52 11.354 -4.801 5.602 1.00 0.00 H new ATOM 0 HH21 ARG 1 52 11.449 -5.349 2.123 1.00 0.00 H new ATOM 0 HH22 ARG 1 52 12.361 -4.843 3.549 1.00 0.00 H new ATOM 698 N PHE 1 53 4.651 -6.086 0.822 1.00 0.00 N ATOM 699 CA PHE 1 53 3.845 -6.581 -0.288 1.00 0.00 C ATOM 700 C PHE 1 53 3.075 -7.830 0.111 1.00 0.00 C ATOM 701 O PHE 1 53 3.509 -8.592 0.975 1.00 0.00 O ATOM 702 CB PHE 1 53 4.726 -6.891 -1.502 1.00 0.00 C ATOM 703 CG PHE 1 53 5.197 -5.669 -2.235 1.00 0.00 C ATOM 704 CD1 PHE 1 53 4.365 -4.573 -2.389 1.00 0.00 C ATOM 705 CD2 PHE 1 53 6.474 -5.618 -2.771 1.00 0.00 C ATOM 706 CE1 PHE 1 53 4.795 -3.450 -3.062 1.00 0.00 C ATOM 707 CE2 PHE 1 53 6.910 -4.494 -3.447 1.00 0.00 C ATOM 708 CZ PHE 1 53 6.070 -3.408 -3.593 1.00 0.00 C ATOM 0 H PHE 1 53 5.617 -6.414 0.822 1.00 0.00 H new ATOM 0 HA PHE 1 53 3.134 -5.798 -0.552 1.00 0.00 H new ATOM 0 HB2 PHE 1 53 5.594 -7.463 -1.173 1.00 0.00 H new ATOM 0 HB3 PHE 1 53 4.169 -7.525 -2.192 1.00 0.00 H new ATOM 0 HD1 PHE 1 53 3.367 -4.599 -1.977 1.00 0.00 H new ATOM 0 HD2 PHE 1 53 7.135 -6.465 -2.659 1.00 0.00 H new ATOM 0 HE1 PHE 1 53 4.135 -2.602 -3.174 1.00 0.00 H new ATOM 0 HE2 PHE 1 53 7.907 -4.465 -3.861 1.00 0.00 H new ATOM 0 HZ PHE 1 53 6.408 -2.528 -4.121 1.00 0.00 H new ATOM 718 N LYS 1 54 1.935 -8.039 -0.533 1.00 0.00 N ATOM 719 CA LYS 1 54 1.109 -9.205 -0.253 1.00 0.00 C ATOM 720 C LYS 1 54 1.770 -10.462 -0.805 1.00 0.00 C ATOM 721 O LYS 1 54 1.812 -10.664 -2.016 1.00 0.00 O ATOM 722 CB LYS 1 54 -0.283 -9.033 -0.862 1.00 0.00 C ATOM 723 CG LYS 1 54 -1.045 -7.838 -0.311 1.00 0.00 C ATOM 724 CD LYS 1 54 -2.003 -8.251 0.795 1.00 0.00 C ATOM 725 CE LYS 1 54 -2.913 -7.103 1.200 1.00 0.00 C ATOM 726 NZ LYS 1 54 -4.184 -7.102 0.424 1.00 0.00 N ATOM 0 H LYS 1 54 1.562 -7.418 -1.251 1.00 0.00 H new ATOM 0 HA LYS 1 54 1.006 -9.305 0.828 1.00 0.00 H new ATOM 0 HB2 LYS 1 54 -0.187 -8.925 -1.942 1.00 0.00 H new ATOM 0 HB3 LYS 1 54 -0.863 -9.938 -0.682 1.00 0.00 H new ATOM 0 HG2 LYS 1 54 -0.340 -7.101 0.073 1.00 0.00 H new ATOM 0 HG3 LYS 1 54 -1.602 -7.357 -1.116 1.00 0.00 H new ATOM 0 HD2 LYS 1 54 -2.607 -9.094 0.459 1.00 0.00 H new ATOM 0 HD3 LYS 1 54 -1.436 -8.590 1.662 1.00 0.00 H new ATOM 0 HE2 LYS 1 54 -3.137 -7.176 2.264 1.00 0.00 H new ATOM 0 HE3 LYS 1 54 -2.394 -6.157 1.048 1.00 0.00 H new ATOM 0 HZ1 LYS 1 54 -4.777 -6.304 0.730 1.00 0.00 H new ATOM 0 HZ2 LYS 1 54 -3.972 -7.007 -0.590 1.00 0.00 H new ATOM 0 HZ3 LYS 1 54 -4.692 -7.994 0.589 1.00 0.00 H new ATOM 740 N LYS 1 55 2.291 -11.300 0.089 1.00 0.00 N ATOM 741 CA LYS 1 55 2.961 -12.539 -0.308 1.00 0.00 C ATOM 742 C LYS 1 55 2.322 -13.141 -1.556 1.00 0.00 C ATOM 743 O LYS 1 55 1.104 -13.337 -1.610 1.00 0.00 O ATOM 744 CB LYS 1 55 2.920 -13.553 0.837 1.00 0.00 C ATOM 745 CG LYS 1 55 3.662 -14.844 0.533 1.00 0.00 C ATOM 746 CD LYS 1 55 5.142 -14.725 0.859 1.00 0.00 C ATOM 747 CE LYS 1 55 5.723 -16.056 1.307 1.00 0.00 C ATOM 748 NZ LYS 1 55 7.088 -15.902 1.881 1.00 0.00 N ATOM 0 H LYS 1 55 2.262 -11.144 1.097 1.00 0.00 H new ATOM 0 HA LYS 1 55 3.998 -12.297 -0.540 1.00 0.00 H new ATOM 0 HB2 LYS 1 55 3.350 -13.098 1.730 1.00 0.00 H new ATOM 0 HB3 LYS 1 55 1.881 -13.787 1.067 1.00 0.00 H new ATOM 0 HG2 LYS 1 55 3.226 -15.660 1.109 1.00 0.00 H new ATOM 0 HG3 LYS 1 55 3.539 -15.096 -0.520 1.00 0.00 H new ATOM 0 HD2 LYS 1 55 5.681 -14.368 -0.019 1.00 0.00 H new ATOM 0 HD3 LYS 1 55 5.284 -13.982 1.644 1.00 0.00 H new ATOM 0 HE2 LYS 1 55 5.066 -16.507 2.050 1.00 0.00 H new ATOM 0 HE3 LYS 1 55 5.761 -16.739 0.459 1.00 0.00 H new ATOM 0 HZ1 LYS 1 55 7.448 -16.832 2.174 1.00 0.00 H new ATOM 0 HZ2 LYS 1 55 7.722 -15.495 1.164 1.00 0.00 H new ATOM 0 HZ3 LYS 1 55 7.048 -15.270 2.706 1.00 0.00 H new ATOM 762 N ALA 1 56 3.149 -13.418 -2.564 1.00 0.00 N ATOM 763 CA ALA 1 56 2.664 -13.987 -3.816 1.00 0.00 C ATOM 764 C ALA 1 56 1.585 -15.021 -3.556 1.00 0.00 C ATOM 765 O ALA 1 56 1.745 -15.906 -2.715 1.00 0.00 O ATOM 766 CB ALA 1 56 3.795 -14.612 -4.608 1.00 0.00 C ATOM 0 H ALA 1 56 4.156 -13.257 -2.536 1.00 0.00 H new ATOM 0 HA ALA 1 56 2.239 -13.173 -4.403 1.00 0.00 H new ATOM 0 HB1 ALA 1 56 3.403 -15.028 -5.536 1.00 0.00 H new ATOM 0 HB2 ALA 1 56 4.542 -13.852 -4.838 1.00 0.00 H new ATOM 0 HB3 ALA 1 56 4.255 -15.406 -4.020 1.00 0.00 H new ATOM 772 N GLY 1 57 0.479 -14.888 -4.261 1.00 0.00 N ATOM 773 CA GLY 1 57 -0.624 -15.806 -4.070 1.00 0.00 C ATOM 774 C GLY 1 57 -1.839 -15.102 -3.509 1.00 0.00 C ATOM 775 O GLY 1 57 -2.940 -15.653 -3.507 1.00 0.00 O ATOM 0 H GLY 1 57 0.322 -14.164 -4.962 1.00 0.00 H new ATOM 0 HA2 GLY 1 57 -0.879 -16.273 -5.021 1.00 0.00 H new ATOM 0 HA3 GLY 1 57 -0.321 -16.605 -3.394 1.00 0.00 H new ATOM 779 N THR 1 58 -1.641 -13.870 -3.044 1.00 0.00 N ATOM 780 CA THR 1 58 -2.733 -13.078 -2.501 1.00 0.00 C ATOM 781 C THR 1 58 -3.558 -12.487 -3.638 1.00 0.00 C ATOM 782 O THR 1 58 -3.055 -11.687 -4.427 1.00 0.00 O ATOM 783 CB THR 1 58 -2.196 -11.954 -1.618 1.00 0.00 C ATOM 784 OG1 THR 1 58 -1.431 -12.476 -0.546 1.00 0.00 O ATOM 785 CG2 THR 1 58 -3.292 -11.099 -1.030 1.00 0.00 C ATOM 0 H THR 1 58 -0.734 -13.403 -3.034 1.00 0.00 H new ATOM 0 HA THR 1 58 -3.363 -13.728 -1.894 1.00 0.00 H new ATOM 0 HB THR 1 58 -1.579 -11.336 -2.270 1.00 0.00 H new ATOM 0 HG1 THR 1 58 -0.555 -12.764 -0.879 1.00 0.00 H new ATOM 0 HG21 THR 1 58 -2.851 -10.317 -0.412 1.00 0.00 H new ATOM 0 HG22 THR 1 58 -3.869 -10.643 -1.835 1.00 0.00 H new ATOM 0 HG23 THR 1 58 -3.948 -11.718 -0.418 1.00 0.00 H new ATOM 793 N VAL 1 59 -4.820 -12.888 -3.729 1.00 0.00 N ATOM 794 CA VAL 1 59 -5.690 -12.392 -4.786 1.00 0.00 C ATOM 795 C VAL 1 59 -6.143 -10.962 -4.511 1.00 0.00 C ATOM 796 O VAL 1 59 -6.838 -10.699 -3.530 1.00 0.00 O ATOM 797 CB VAL 1 59 -6.937 -13.284 -4.966 1.00 0.00 C ATOM 798 CG1 VAL 1 59 -7.746 -13.339 -3.680 1.00 0.00 C ATOM 799 CG2 VAL 1 59 -7.793 -12.786 -6.122 1.00 0.00 C ATOM 0 H VAL 1 59 -5.260 -13.549 -3.089 1.00 0.00 H new ATOM 0 HA VAL 1 59 -5.101 -12.414 -5.703 1.00 0.00 H new ATOM 0 HB VAL 1 59 -6.604 -14.295 -5.202 1.00 0.00 H new ATOM 0 HG11 VAL 1 59 -8.621 -13.972 -3.827 1.00 0.00 H new ATOM 0 HG12 VAL 1 59 -7.130 -13.751 -2.880 1.00 0.00 H new ATOM 0 HG13 VAL 1 59 -8.068 -12.333 -3.409 1.00 0.00 H new ATOM 0 HG21 VAL 1 59 -8.666 -13.429 -6.231 1.00 0.00 H new ATOM 0 HG22 VAL 1 59 -8.117 -11.765 -5.921 1.00 0.00 H new ATOM 0 HG23 VAL 1 59 -7.209 -12.807 -7.042 1.00 0.00 H new ATOM 809 N CYS 1 60 -5.752 -10.041 -5.387 1.00 0.00 N ATOM 810 CA CYS 1 60 -6.130 -8.639 -5.234 1.00 0.00 C ATOM 811 C CYS 1 60 -7.278 -8.264 -6.171 1.00 0.00 C ATOM 812 O CYS 1 60 -8.022 -7.320 -5.907 1.00 0.00 O ATOM 813 CB CYS 1 60 -4.938 -7.724 -5.513 1.00 0.00 C ATOM 814 SG CYS 1 60 -3.408 -8.199 -4.651 1.00 0.00 S ATOM 0 H CYS 1 60 -5.177 -10.238 -6.206 1.00 0.00 H new ATOM 0 HA CYS 1 60 -6.459 -8.506 -4.204 1.00 0.00 H new ATOM 0 HB2 CYS 1 60 -4.747 -7.713 -6.586 1.00 0.00 H new ATOM 0 HB3 CYS 1 60 -5.202 -6.706 -5.225 1.00 0.00 H new ATOM 819 N ARG 1 61 -7.407 -8.998 -7.273 1.00 0.00 N ATOM 820 CA ARG 1 61 -8.454 -8.726 -8.257 1.00 0.00 C ATOM 821 C ARG 1 61 -8.933 -10.010 -8.932 1.00 0.00 C ATOM 822 O ARG 1 61 -8.478 -11.107 -8.607 1.00 0.00 O ATOM 823 CB ARG 1 61 -7.943 -7.740 -9.318 1.00 0.00 C ATOM 824 CG ARG 1 61 -8.856 -6.540 -9.527 1.00 0.00 C ATOM 825 CD ARG 1 61 -8.811 -6.015 -10.962 1.00 0.00 C ATOM 826 NE ARG 1 61 -7.521 -6.243 -11.618 1.00 0.00 N ATOM 827 CZ ARG 1 61 -6.365 -5.741 -11.189 1.00 0.00 C ATOM 828 NH1 ARG 1 61 -6.329 -4.943 -10.129 1.00 0.00 N ATOM 829 NH2 ARG 1 61 -5.242 -6.029 -11.832 1.00 0.00 N ATOM 0 H ARG 1 61 -6.801 -9.784 -7.508 1.00 0.00 H new ATOM 0 HA ARG 1 61 -9.299 -8.284 -7.729 1.00 0.00 H new ATOM 0 HB2 ARG 1 61 -6.954 -7.387 -9.027 1.00 0.00 H new ATOM 0 HB3 ARG 1 61 -7.827 -8.267 -10.265 1.00 0.00 H new ATOM 0 HG2 ARG 1 61 -9.880 -6.818 -9.277 1.00 0.00 H new ATOM 0 HG3 ARG 1 61 -8.566 -5.743 -8.842 1.00 0.00 H new ATOM 0 HD2 ARG 1 61 -9.597 -6.496 -11.543 1.00 0.00 H new ATOM 0 HD3 ARG 1 61 -9.026 -4.946 -10.958 1.00 0.00 H new ATOM 0 HE ARG 1 61 -7.508 -6.823 -12.457 1.00 0.00 H new ATOM 0 HH11 ARG 1 61 -7.191 -4.710 -9.636 1.00 0.00 H new ATOM 0 HH12 ARG 1 61 -5.439 -4.563 -9.807 1.00 0.00 H new ATOM 0 HH21 ARG 1 61 -5.265 -6.634 -12.653 1.00 0.00 H new ATOM 0 HH22 ARG 1 61 -4.355 -5.646 -11.506 1.00 0.00 H new ATOM 843 N ILE 1 62 -9.850 -9.856 -9.878 1.00 0.00 N ATOM 844 CA ILE 1 62 -10.396 -10.983 -10.619 1.00 0.00 C ATOM 845 C ILE 1 62 -11.417 -10.497 -11.633 1.00 0.00 C ATOM 846 O ILE 1 62 -12.262 -9.656 -11.327 1.00 0.00 O ATOM 847 CB ILE 1 62 -11.052 -12.025 -9.695 1.00 0.00 C ATOM 848 CG1 ILE 1 62 -11.650 -13.174 -10.512 1.00 0.00 C ATOM 849 CG2 ILE 1 62 -12.121 -11.374 -8.835 1.00 0.00 C ATOM 850 CD1 ILE 1 62 -10.621 -13.970 -11.284 1.00 0.00 C ATOM 0 H ILE 1 62 -10.234 -8.951 -10.151 1.00 0.00 H new ATOM 0 HA ILE 1 62 -9.562 -11.465 -11.129 1.00 0.00 H new ATOM 0 HB ILE 1 62 -10.282 -12.434 -9.041 1.00 0.00 H new ATOM 0 HG12 ILE 1 62 -12.187 -13.845 -9.841 1.00 0.00 H new ATOM 0 HG13 ILE 1 62 -12.382 -12.769 -11.211 1.00 0.00 H new ATOM 0 HG21 ILE 1 62 -12.575 -12.125 -8.188 1.00 0.00 H new ATOM 0 HG22 ILE 1 62 -11.670 -10.593 -8.223 1.00 0.00 H new ATOM 0 HG23 ILE 1 62 -12.887 -10.937 -9.476 1.00 0.00 H new ATOM 0 HD11 ILE 1 62 -11.118 -14.766 -11.838 1.00 0.00 H new ATOM 0 HD12 ILE 1 62 -10.101 -13.313 -11.981 1.00 0.00 H new ATOM 0 HD13 ILE 1 62 -9.902 -14.405 -10.590 1.00 0.00 H new ATOM 862 N ALA 1 63 -11.327 -11.025 -12.841 1.00 0.00 N ATOM 863 CA ALA 1 63 -12.240 -10.636 -13.903 1.00 0.00 C ATOM 864 C ALA 1 63 -13.684 -11.001 -13.540 1.00 0.00 C ATOM 865 O ALA 1 63 -14.343 -10.260 -12.810 1.00 0.00 O ATOM 866 CB ALA 1 63 -11.803 -11.244 -15.231 1.00 0.00 C ATOM 0 H ALA 1 63 -10.633 -11.722 -13.111 1.00 0.00 H new ATOM 0 HA ALA 1 63 -12.207 -9.553 -14.018 1.00 0.00 H new ATOM 0 HB1 ALA 1 63 -12.498 -10.943 -16.015 1.00 0.00 H new ATOM 0 HB2 ALA 1 63 -10.801 -10.894 -15.479 1.00 0.00 H new ATOM 0 HB3 ALA 1 63 -11.797 -12.331 -15.149 1.00 0.00 H new ATOM 872 N ARG 1 64 -14.175 -12.138 -14.029 1.00 0.00 N ATOM 873 CA ARG 1 64 -15.537 -12.567 -13.720 1.00 0.00 C ATOM 874 C ARG 1 64 -15.611 -14.080 -13.535 1.00 0.00 C ATOM 875 O ARG 1 64 -15.926 -14.811 -14.472 1.00 0.00 O ATOM 876 CB ARG 1 64 -16.494 -12.131 -14.831 1.00 0.00 C ATOM 877 CG ARG 1 64 -17.076 -10.742 -14.623 1.00 0.00 C ATOM 878 CD ARG 1 64 -17.862 -10.657 -13.325 1.00 0.00 C ATOM 879 NE ARG 1 64 -19.046 -9.810 -13.456 1.00 0.00 N ATOM 880 CZ ARG 1 64 -20.075 -9.839 -12.613 1.00 0.00 C ATOM 881 NH1 ARG 1 64 -20.070 -10.668 -11.576 1.00 0.00 N ATOM 882 NH2 ARG 1 64 -21.112 -9.035 -12.805 1.00 0.00 N ATOM 0 H ARG 1 64 -13.656 -12.773 -14.635 1.00 0.00 H new ATOM 0 HA ARG 1 64 -15.833 -12.094 -12.784 1.00 0.00 H new ATOM 0 HB2 ARG 1 64 -15.966 -12.155 -15.784 1.00 0.00 H new ATOM 0 HB3 ARG 1 64 -17.310 -12.851 -14.900 1.00 0.00 H new ATOM 0 HG2 ARG 1 64 -16.271 -10.007 -14.611 1.00 0.00 H new ATOM 0 HG3 ARG 1 64 -17.726 -10.489 -15.461 1.00 0.00 H new ATOM 0 HD2 ARG 1 64 -18.165 -11.658 -13.018 1.00 0.00 H new ATOM 0 HD3 ARG 1 64 -17.220 -10.263 -12.537 1.00 0.00 H new ATOM 0 HE ARG 1 64 -19.086 -9.158 -14.240 1.00 0.00 H new ATOM 0 HH11 ARG 1 64 -19.274 -11.287 -11.422 1.00 0.00 H new ATOM 0 HH12 ARG 1 64 -20.862 -10.686 -10.933 1.00 0.00 H new ATOM 0 HH21 ARG 1 64 -21.121 -8.395 -13.599 1.00 0.00 H new ATOM 0 HH22 ARG 1 64 -21.901 -9.057 -12.159 1.00 0.00 H new ATOM 896 N GLY 1 65 -15.337 -14.547 -12.324 1.00 0.00 N ATOM 897 CA GLY 1 65 -15.388 -15.971 -12.059 1.00 0.00 C ATOM 898 C GLY 1 65 -14.097 -16.495 -11.473 1.00 0.00 C ATOM 899 O GLY 1 65 -13.805 -16.279 -10.296 1.00 0.00 O ATOM 0 H GLY 1 65 -15.081 -13.968 -11.524 1.00 0.00 H new ATOM 0 HA2 GLY 1 65 -16.207 -16.181 -11.371 1.00 0.00 H new ATOM 0 HA3 GLY 1 65 -15.605 -16.503 -12.985 1.00 0.00 H new ATOM 903 N ASP 1 66 -13.317 -17.181 -12.300 1.00 0.00 N ATOM 904 CA ASP 1 66 -12.042 -17.735 -11.864 1.00 0.00 C ATOM 905 C ASP 1 66 -11.355 -18.496 -12.992 1.00 0.00 C ATOM 906 O ASP 1 66 -11.583 -19.691 -13.184 1.00 0.00 O ATOM 907 CB ASP 1 66 -12.237 -18.653 -10.655 1.00 0.00 C ATOM 908 CG ASP 1 66 -11.146 -18.481 -9.616 1.00 0.00 C ATOM 909 OD1 ASP 1 66 -11.288 -17.594 -8.748 1.00 0.00 O ATOM 910 OD2 ASP 1 66 -10.150 -19.233 -9.671 1.00 0.00 O ATOM 0 H ASP 1 66 -13.546 -17.367 -13.277 1.00 0.00 H new ATOM 0 HA ASP 1 66 -11.402 -16.901 -11.575 1.00 0.00 H new ATOM 0 HB2 ASP 1 66 -13.205 -18.447 -10.199 1.00 0.00 H new ATOM 0 HB3 ASP 1 66 -12.256 -19.690 -10.989 1.00 0.00 H new ATOM 915 N TRP 1 67 -10.509 -17.790 -13.730 1.00 0.00 N ATOM 916 CA TRP 1 67 -9.770 -18.377 -14.843 1.00 0.00 C ATOM 917 C TRP 1 67 -8.274 -18.244 -14.605 1.00 0.00 C ATOM 918 O TRP 1 67 -7.570 -19.226 -14.370 1.00 0.00 O ATOM 919 CB TRP 1 67 -10.140 -17.682 -16.159 1.00 0.00 C ATOM 920 CG TRP 1 67 -11.039 -16.494 -15.982 1.00 0.00 C ATOM 921 CD1 TRP 1 67 -10.736 -15.302 -15.378 1.00 0.00 C ATOM 922 CD2 TRP 1 67 -12.395 -16.389 -16.413 1.00 0.00 C ATOM 923 NE1 TRP 1 67 -11.826 -14.475 -15.404 1.00 0.00 N ATOM 924 CE2 TRP 1 67 -12.855 -15.115 -16.038 1.00 0.00 C ATOM 925 CE3 TRP 1 67 -13.264 -17.251 -17.080 1.00 0.00 C ATOM 926 CZ2 TRP 1 67 -14.146 -14.683 -16.310 1.00 0.00 C ATOM 927 CZ3 TRP 1 67 -14.549 -16.822 -17.351 1.00 0.00 C ATOM 928 CH2 TRP 1 67 -14.980 -15.546 -16.967 1.00 0.00 C ATOM 0 H TRP 1 67 -10.315 -16.800 -13.577 1.00 0.00 H new ATOM 0 HA TRP 1 67 -10.034 -19.432 -14.911 1.00 0.00 H new ATOM 0 HB2 TRP 1 67 -9.226 -17.363 -16.661 1.00 0.00 H new ATOM 0 HB3 TRP 1 67 -10.629 -18.402 -16.815 1.00 0.00 H new ATOM 0 HD1 TRP 1 67 -9.779 -15.052 -14.945 1.00 0.00 H new ATOM 0 HE1 TRP 1 67 -11.865 -13.533 -15.014 1.00 0.00 H new ATOM 0 HE3 TRP 1 67 -12.939 -18.236 -17.379 1.00 0.00 H new ATOM 0 HZ2 TRP 1 67 -14.480 -13.700 -16.013 1.00 0.00 H new ATOM 0 HZ3 TRP 1 67 -15.232 -17.481 -17.867 1.00 0.00 H new ATOM 0 HH2 TRP 1 67 -15.990 -15.237 -17.194 1.00 0.00 H new ATOM 939 N ASN 1 68 -7.812 -17.007 -14.666 1.00 0.00 N ATOM 940 CA ASN 1 68 -6.409 -16.685 -14.458 1.00 0.00 C ATOM 941 C ASN 1 68 -6.220 -16.057 -13.089 1.00 0.00 C ATOM 942 O ASN 1 68 -5.189 -16.241 -12.443 1.00 0.00 O ATOM 943 CB ASN 1 68 -5.921 -15.711 -15.528 1.00 0.00 C ATOM 944 CG ASN 1 68 -6.590 -15.932 -16.874 1.00 0.00 C ATOM 945 OD1 ASN 1 68 -7.845 -15.504 -16.991 1.00 0.00 O flip ATOM 946 ND2 ASN 1 68 -5.987 -16.479 -17.797 1.00 0.00 N flip ATOM 0 H ASN 1 68 -8.399 -16.196 -14.861 1.00 0.00 H new ATOM 0 HA ASN 1 68 -5.831 -17.607 -14.523 1.00 0.00 H new ATOM 0 HB2 ASN 1 68 -6.110 -14.690 -15.197 1.00 0.00 H new ATOM 0 HB3 ASN 1 68 -4.842 -15.815 -15.642 1.00 0.00 H new ATOM 0 HD21 ASN 1 68 -5.025 -16.792 -17.663 1.00 0.00 H new ATOM 0 HD22 ASN 1 68 -6.449 -16.620 -18.695 1.00 0.00 H new ATOM 953 N ASP 1 69 -7.234 -15.315 -12.656 1.00 0.00 N ATOM 954 CA ASP 1 69 -7.201 -14.653 -11.363 1.00 0.00 C ATOM 955 C ASP 1 69 -6.157 -13.556 -11.320 1.00 0.00 C ATOM 956 O ASP 1 69 -5.313 -13.437 -12.208 1.00 0.00 O ATOM 957 CB ASP 1 69 -6.884 -15.655 -10.265 1.00 0.00 C ATOM 958 CG ASP 1 69 -7.775 -16.881 -10.316 1.00 0.00 C ATOM 959 OD1 ASP 1 69 -8.946 -16.782 -9.895 1.00 0.00 O ATOM 960 OD2 ASP 1 69 -7.300 -17.940 -10.777 1.00 0.00 O ATOM 0 H ASP 1 69 -8.091 -15.159 -13.187 1.00 0.00 H new ATOM 0 HA ASP 1 69 -8.186 -14.213 -11.206 1.00 0.00 H new ATOM 0 HB2 ASP 1 69 -5.842 -15.964 -10.351 1.00 0.00 H new ATOM 0 HB3 ASP 1 69 -6.994 -15.171 -9.294 1.00 0.00 H new ATOM 965 N ASP 1 70 -6.207 -12.783 -10.249 1.00 0.00 N ATOM 966 CA ASP 1 70 -5.256 -11.715 -10.028 1.00 0.00 C ATOM 967 C ASP 1 70 -4.530 -11.975 -8.729 1.00 0.00 C ATOM 968 O ASP 1 70 -5.151 -12.038 -7.672 1.00 0.00 O ATOM 969 CB ASP 1 70 -5.954 -10.360 -9.986 1.00 0.00 C ATOM 970 CG ASP 1 70 -4.966 -9.215 -9.924 1.00 0.00 C ATOM 971 OD1 ASP 1 70 -3.821 -9.449 -9.486 1.00 0.00 O ATOM 972 OD2 ASP 1 70 -5.334 -8.088 -10.310 1.00 0.00 O ATOM 0 H ASP 1 70 -6.906 -12.880 -9.513 1.00 0.00 H new ATOM 0 HA ASP 1 70 -4.544 -11.691 -10.853 1.00 0.00 H new ATOM 0 HB2 ASP 1 70 -6.583 -10.249 -10.869 1.00 0.00 H new ATOM 0 HB3 ASP 1 70 -6.612 -10.318 -9.118 1.00 0.00 H new ATOM 977 N TYR 1 71 -3.225 -12.177 -8.810 1.00 0.00 N ATOM 978 CA TYR 1 71 -2.455 -12.490 -7.622 1.00 0.00 C ATOM 979 C TYR 1 71 -1.189 -11.670 -7.489 1.00 0.00 C ATOM 980 O TYR 1 71 -0.514 -11.365 -8.472 1.00 0.00 O ATOM 981 CB TYR 1 71 -2.092 -13.962 -7.639 1.00 0.00 C ATOM 982 CG TYR 1 71 -3.251 -14.852 -7.310 1.00 0.00 C ATOM 983 CD1 TYR 1 71 -3.688 -14.960 -6.007 1.00 0.00 C ATOM 984 CD2 TYR 1 71 -3.905 -15.579 -8.292 1.00 0.00 C ATOM 985 CE1 TYR 1 71 -4.745 -15.770 -5.673 1.00 0.00 C ATOM 986 CE2 TYR 1 71 -4.968 -16.397 -7.977 1.00 0.00 C ATOM 987 CZ TYR 1 71 -5.388 -16.493 -6.662 1.00 0.00 C ATOM 988 OH TYR 1 71 -6.448 -17.307 -6.337 1.00 0.00 O ATOM 0 H TYR 1 71 -2.685 -12.130 -9.674 1.00 0.00 H new ATOM 0 HA TYR 1 71 -3.083 -12.244 -6.766 1.00 0.00 H new ATOM 0 HB2 TYR 1 71 -1.707 -14.225 -8.624 1.00 0.00 H new ATOM 0 HB3 TYR 1 71 -1.289 -14.141 -6.925 1.00 0.00 H new ATOM 0 HD1 TYR 1 71 -3.189 -14.396 -5.233 1.00 0.00 H new ATOM 0 HD2 TYR 1 71 -3.577 -15.503 -9.318 1.00 0.00 H new ATOM 0 HE1 TYR 1 71 -5.072 -15.842 -4.646 1.00 0.00 H new ATOM 0 HE2 TYR 1 71 -5.470 -16.959 -8.751 1.00 0.00 H new ATOM 0 HH TYR 1 71 -6.787 -17.742 -7.147 1.00 0.00 H new ATOM 998 N CYS 1 72 -0.867 -11.348 -6.246 1.00 0.00 N ATOM 999 CA CYS 1 72 0.331 -10.593 -5.937 1.00 0.00 C ATOM 1000 C CYS 1 72 1.568 -11.434 -6.222 1.00 0.00 C ATOM 1001 O CYS 1 72 1.479 -12.656 -6.352 1.00 0.00 O ATOM 1002 CB CYS 1 72 0.315 -10.165 -4.473 1.00 0.00 C ATOM 1003 SG CYS 1 72 1.461 -8.805 -4.094 1.00 0.00 S ATOM 0 H CYS 1 72 -1.425 -11.601 -5.431 1.00 0.00 H new ATOM 0 HA CYS 1 72 0.359 -9.703 -6.565 1.00 0.00 H new ATOM 0 HB2 CYS 1 72 -0.697 -9.861 -4.204 1.00 0.00 H new ATOM 0 HB3 CYS 1 72 0.566 -11.024 -3.850 1.00 0.00 H new ATOM 1008 N THR 1 73 2.717 -10.778 -6.323 1.00 0.00 N ATOM 1009 CA THR 1 73 3.969 -11.472 -6.599 1.00 0.00 C ATOM 1010 C THR 1 73 4.994 -11.237 -5.489 1.00 0.00 C ATOM 1011 O THR 1 73 6.157 -11.618 -5.618 1.00 0.00 O ATOM 1012 CB THR 1 73 4.535 -11.015 -7.944 1.00 0.00 C ATOM 1013 OG1 THR 1 73 5.221 -9.783 -7.807 1.00 0.00 O ATOM 1014 CG2 THR 1 73 3.470 -10.833 -9.006 1.00 0.00 C ATOM 0 H THR 1 73 2.808 -9.768 -6.218 1.00 0.00 H new ATOM 0 HA THR 1 73 3.760 -12.541 -6.640 1.00 0.00 H new ATOM 0 HB THR 1 73 5.212 -11.809 -8.260 1.00 0.00 H new ATOM 0 HG1 THR 1 73 5.577 -9.508 -8.678 1.00 0.00 H new ATOM 0 HG21 THR 1 73 3.936 -10.508 -9.936 1.00 0.00 H new ATOM 0 HG22 THR 1 73 2.954 -11.779 -9.170 1.00 0.00 H new ATOM 0 HG23 THR 1 73 2.753 -10.081 -8.677 1.00 0.00 H new ATOM 1022 N GLY 1 74 4.555 -10.613 -4.397 1.00 0.00 N ATOM 1023 CA GLY 1 74 5.447 -10.346 -3.282 1.00 0.00 C ATOM 1024 C GLY 1 74 6.706 -9.610 -3.698 1.00 0.00 C ATOM 1025 O GLY 1 74 7.735 -9.704 -3.030 1.00 0.00 O ATOM 0 H GLY 1 74 3.597 -10.288 -4.266 1.00 0.00 H new ATOM 0 HA2 GLY 1 74 4.918 -9.757 -2.533 1.00 0.00 H new ATOM 0 HA3 GLY 1 74 5.722 -11.289 -2.809 1.00 0.00 H new ATOM 1029 N LYS 1 75 6.627 -8.876 -4.803 1.00 0.00 N ATOM 1030 CA LYS 1 75 7.775 -8.126 -5.299 1.00 0.00 C ATOM 1031 C LYS 1 75 7.344 -6.823 -5.970 1.00 0.00 C ATOM 1032 O LYS 1 75 8.112 -6.222 -6.721 1.00 0.00 O ATOM 1033 CB LYS 1 75 8.575 -8.977 -6.286 1.00 0.00 C ATOM 1034 CG LYS 1 75 9.104 -10.268 -5.684 1.00 0.00 C ATOM 1035 CD LYS 1 75 10.236 -10.847 -6.517 1.00 0.00 C ATOM 1036 CE LYS 1 75 10.116 -12.357 -6.647 1.00 0.00 C ATOM 1037 NZ LYS 1 75 9.173 -12.747 -7.732 1.00 0.00 N ATOM 0 H LYS 1 75 5.784 -8.785 -5.370 1.00 0.00 H new ATOM 0 HA LYS 1 75 8.403 -7.876 -4.444 1.00 0.00 H new ATOM 0 HB2 LYS 1 75 7.944 -9.216 -7.142 1.00 0.00 H new ATOM 0 HB3 LYS 1 75 9.413 -8.391 -6.662 1.00 0.00 H new ATOM 0 HG2 LYS 1 75 9.456 -10.080 -4.670 1.00 0.00 H new ATOM 0 HG3 LYS 1 75 8.295 -10.995 -5.611 1.00 0.00 H new ATOM 0 HD2 LYS 1 75 10.228 -10.394 -7.508 1.00 0.00 H new ATOM 0 HD3 LYS 1 75 11.192 -10.595 -6.059 1.00 0.00 H new ATOM 0 HE2 LYS 1 75 11.099 -12.783 -6.849 1.00 0.00 H new ATOM 0 HE3 LYS 1 75 9.775 -12.777 -5.701 1.00 0.00 H new ATOM 0 HZ1 LYS 1 75 9.119 -13.784 -7.789 1.00 0.00 H new ATOM 0 HZ2 LYS 1 75 8.229 -12.362 -7.527 1.00 0.00 H new ATOM 0 HZ3 LYS 1 75 9.512 -12.368 -8.639 1.00 0.00 H new ATOM 1051 N SER 1 76 6.117 -6.387 -5.698 1.00 0.00 N ATOM 1052 CA SER 1 76 5.604 -5.153 -6.282 1.00 0.00 C ATOM 1053 C SER 1 76 4.258 -4.774 -5.674 1.00 0.00 C ATOM 1054 O SER 1 76 3.567 -5.611 -5.095 1.00 0.00 O ATOM 1055 CB SER 1 76 5.467 -5.303 -7.798 1.00 0.00 C ATOM 1056 OG SER 1 76 6.659 -4.913 -8.459 1.00 0.00 O ATOM 0 H SER 1 76 5.463 -6.868 -5.080 1.00 0.00 H new ATOM 0 HA SER 1 76 6.315 -4.356 -6.062 1.00 0.00 H new ATOM 0 HB2 SER 1 76 5.233 -6.339 -8.044 1.00 0.00 H new ATOM 0 HB3 SER 1 76 4.635 -4.695 -8.153 1.00 0.00 H new ATOM 0 HG SER 1 76 7.433 -5.165 -7.913 1.00 0.00 H new ATOM 1062 N SER 1 77 3.891 -3.503 -5.817 1.00 0.00 N ATOM 1063 CA SER 1 77 2.625 -3.003 -5.290 1.00 0.00 C ATOM 1064 C SER 1 77 1.494 -3.193 -6.301 1.00 0.00 C ATOM 1065 O SER 1 77 0.396 -2.667 -6.119 1.00 0.00 O ATOM 1066 CB SER 1 77 2.750 -1.522 -4.920 1.00 0.00 C ATOM 1067 OG SER 1 77 3.983 -0.984 -5.366 1.00 0.00 O ATOM 0 H SER 1 77 4.454 -2.799 -6.295 1.00 0.00 H new ATOM 0 HA SER 1 77 2.385 -3.577 -4.395 1.00 0.00 H new ATOM 0 HB2 SER 1 77 1.925 -0.963 -5.362 1.00 0.00 H new ATOM 0 HB3 SER 1 77 2.670 -1.407 -3.839 1.00 0.00 H new ATOM 0 HG SER 1 77 3.960 -0.878 -6.340 1.00 0.00 H new ATOM 1073 N ASP 1 78 1.765 -3.949 -7.363 1.00 0.00 N ATOM 1074 CA ASP 1 78 0.766 -4.203 -8.392 1.00 0.00 C ATOM 1075 C ASP 1 78 0.401 -5.683 -8.443 1.00 0.00 C ATOM 1076 O ASP 1 78 1.275 -6.550 -8.470 1.00 0.00 O ATOM 1077 CB ASP 1 78 1.281 -3.745 -9.758 1.00 0.00 C ATOM 1078 CG ASP 1 78 2.681 -4.249 -10.046 1.00 0.00 C ATOM 1079 OD1 ASP 1 78 2.873 -5.483 -10.079 1.00 0.00 O ATOM 1080 OD2 ASP 1 78 3.587 -3.410 -10.238 1.00 0.00 O ATOM 0 H ASP 1 78 2.667 -4.394 -7.531 1.00 0.00 H new ATOM 0 HA ASP 1 78 -0.130 -3.635 -8.141 1.00 0.00 H new ATOM 0 HB2 ASP 1 78 0.604 -4.098 -10.536 1.00 0.00 H new ATOM 0 HB3 ASP 1 78 1.274 -2.656 -9.799 1.00 0.00 H new ATOM 1085 N CYS 1 79 -0.897 -5.961 -8.455 1.00 0.00 N ATOM 1086 CA CYS 1 79 -1.394 -7.331 -8.503 1.00 0.00 C ATOM 1087 C CYS 1 79 -1.901 -7.672 -9.906 1.00 0.00 C ATOM 1088 O CYS 1 79 -2.989 -7.248 -10.296 1.00 0.00 O ATOM 1089 CB CYS 1 79 -2.520 -7.507 -7.482 1.00 0.00 C ATOM 1090 SG CYS 1 79 -2.138 -8.694 -6.154 1.00 0.00 S ATOM 0 H CYS 1 79 -1.629 -5.251 -8.432 1.00 0.00 H new ATOM 0 HA CYS 1 79 -0.576 -8.009 -8.259 1.00 0.00 H new ATOM 0 HB2 CYS 1 79 -2.746 -6.539 -7.036 1.00 0.00 H new ATOM 0 HB3 CYS 1 79 -3.420 -7.836 -8.002 1.00 0.00 H new ATOM 1095 N PRO 1 80 -1.120 -8.440 -10.690 1.00 0.00 N ATOM 1096 CA PRO 1 80 -1.507 -8.825 -12.055 1.00 0.00 C ATOM 1097 C PRO 1 80 -2.700 -9.778 -12.081 1.00 0.00 C ATOM 1098 O PRO 1 80 -2.706 -10.798 -11.394 1.00 0.00 O ATOM 1099 CB PRO 1 80 -0.255 -9.522 -12.595 1.00 0.00 C ATOM 1100 CG PRO 1 80 0.462 -10.008 -11.384 1.00 0.00 C ATOM 1101 CD PRO 1 80 0.197 -8.987 -10.314 1.00 0.00 C ATOM 0 HA PRO 1 80 -1.823 -7.964 -12.644 1.00 0.00 H new ATOM 0 HB2 PRO 1 80 -0.516 -10.347 -13.258 1.00 0.00 H new ATOM 0 HB3 PRO 1 80 0.363 -8.834 -13.171 1.00 0.00 H new ATOM 0 HG2 PRO 1 80 0.101 -10.992 -11.084 1.00 0.00 H new ATOM 0 HG3 PRO 1 80 1.531 -10.106 -11.575 1.00 0.00 H new ATOM 0 HD2 PRO 1 80 0.177 -9.439 -9.322 1.00 0.00 H new ATOM 0 HD3 PRO 1 80 0.965 -8.213 -10.297 1.00 0.00 H new ATOM 1109 N TRP 1 81 -3.709 -9.432 -12.881 1.00 0.00 N ATOM 1110 CA TRP 1 81 -4.919 -10.251 -13.004 1.00 0.00 C ATOM 1111 C TRP 1 81 -4.866 -11.194 -14.200 1.00 0.00 C ATOM 1112 O TRP 1 81 -5.653 -12.136 -14.300 1.00 0.00 O ATOM 1113 CB TRP 1 81 -6.163 -9.371 -13.096 1.00 0.00 C ATOM 1114 CG TRP 1 81 -6.185 -8.425 -14.260 1.00 0.00 C ATOM 1115 CD1 TRP 1 81 -5.148 -8.050 -15.068 1.00 0.00 C ATOM 1116 CD2 TRP 1 81 -7.331 -7.725 -14.735 1.00 0.00 C ATOM 1117 NE1 TRP 1 81 -5.586 -7.146 -16.006 1.00 0.00 N ATOM 1118 CE2 TRP 1 81 -6.926 -6.933 -15.820 1.00 0.00 C ATOM 1119 CE3 TRP 1 81 -8.661 -7.695 -14.337 1.00 0.00 C ATOM 1120 CZ2 TRP 1 81 -7.813 -6.116 -16.511 1.00 0.00 C ATOM 1121 CZ3 TRP 1 81 -9.547 -6.886 -15.022 1.00 0.00 C ATOM 1122 CH2 TRP 1 81 -9.118 -6.103 -16.100 1.00 0.00 C ATOM 0 H TRP 1 81 -3.714 -8.589 -13.455 1.00 0.00 H new ATOM 0 HA TRP 1 81 -4.972 -10.862 -12.103 1.00 0.00 H new ATOM 0 HB2 TRP 1 81 -7.041 -10.014 -13.153 1.00 0.00 H new ATOM 0 HB3 TRP 1 81 -6.250 -8.793 -12.176 1.00 0.00 H new ATOM 0 HD1 TRP 1 81 -4.134 -8.411 -14.982 1.00 0.00 H new ATOM 0 HE1 TRP 1 81 -5.008 -6.706 -16.722 1.00 0.00 H new ATOM 0 HE3 TRP 1 81 -8.998 -8.295 -13.505 1.00 0.00 H new ATOM 0 HZ2 TRP 1 81 -7.484 -5.512 -17.344 1.00 0.00 H new ATOM 0 HZ3 TRP 1 81 -10.584 -6.857 -14.722 1.00 0.00 H new ATOM 0 HH2 TRP 1 81 -9.830 -5.477 -16.617 1.00 0.00 H new ATOM 1133 N ASN 1 82 -3.938 -10.935 -15.096 1.00 0.00 N ATOM 1134 CA ASN 1 82 -3.766 -11.752 -16.293 1.00 0.00 C ATOM 1135 C ASN 1 82 -5.027 -11.735 -17.152 1.00 0.00 C ATOM 1136 O ASN 1 82 -5.451 -12.768 -17.670 1.00 0.00 O ATOM 1137 CB ASN 1 82 -3.416 -13.191 -15.906 1.00 0.00 C ATOM 1138 CG ASN 1 82 -2.152 -13.275 -15.074 1.00 0.00 C ATOM 1139 OD1 ASN 1 82 -1.063 -12.943 -15.543 1.00 0.00 O ATOM 1140 ND2 ASN 1 82 -2.290 -13.721 -13.830 1.00 0.00 N ATOM 0 H ASN 1 82 -3.281 -10.158 -15.022 1.00 0.00 H new ATOM 0 HA ASN 1 82 -2.948 -11.330 -16.876 1.00 0.00 H new ATOM 0 HB2 ASN 1 82 -4.245 -13.626 -15.347 1.00 0.00 H new ATOM 0 HB3 ASN 1 82 -3.293 -13.788 -16.810 1.00 0.00 H new ATOM 0 HD21 ASN 1 82 -1.474 -13.799 -13.223 1.00 0.00 H new ATOM 0 HD22 ASN 1 82 -3.212 -13.985 -13.482 1.00 0.00 H new ATOM 1147 N HIS 1 83 -5.620 -10.555 -17.299 1.00 0.00 N ATOM 1148 CA HIS 1 83 -6.833 -10.404 -18.095 1.00 0.00 C ATOM 1149 C HIS 1 83 -6.725 -9.204 -19.031 1.00 0.00 C ATOM 1150 O HIS 1 83 -6.439 -8.093 -18.537 1.00 0.00 O ATOM 1151 CB HIS 1 83 -8.047 -10.246 -17.179 1.00 0.00 C ATOM 1152 CG HIS 1 83 -8.121 -11.289 -16.110 1.00 0.00 C ATOM 1153 ND1 HIS 1 83 -8.501 -11.016 -14.813 1.00 0.00 N ATOM 1154 CD2 HIS 1 83 -7.855 -12.615 -16.149 1.00 0.00 C ATOM 1155 CE1 HIS 1 83 -8.463 -12.128 -14.102 1.00 0.00 C ATOM 1156 NE2 HIS 1 83 -8.074 -13.112 -14.890 1.00 0.00 N ATOM 1157 OXT HIS 1 83 -6.928 -9.386 -20.250 1.00 0.00 O ATOM 0 H HIS 1 83 -5.281 -9.690 -16.878 1.00 0.00 H new ATOM 0 HA HIS 1 83 -6.957 -11.301 -18.701 1.00 0.00 H new ATOM 0 HB2 HIS 1 83 -8.017 -9.261 -16.714 1.00 0.00 H new ATOM 0 HB3 HIS 1 83 -8.955 -10.287 -17.780 1.00 0.00 H new ATOM 0 HD1 HIS 1 83 -8.770 -10.098 -14.458 1.00 0.00 H new ATOM 0 HD2 HIS 1 83 -7.530 -13.178 -17.012 1.00 0.00 H new ATOM 0 HE1 HIS 1 83 -8.709 -12.217 -13.054 1.00 0.00 H new