USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 HIS : no HD1:sc= -0.747 K(o=-3,f=-4.9!) USER MOD Set 1.2: A 12 GLN : amide:sc= -2.28! X(o=-3!,f=-3.3) USER MOD Single : A 1 VAL N :NH3+ 149:sc= -0.167 (180deg=-0.3) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0257 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00162) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= -1.18 (180deg=-1.65) USER MOD Single : A 29 ASN : amide:sc= -0.0362 X(o=-0.036,f=-0.059) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0111) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.485 -8.744 -3.803 1.00 0.00 N ATOM 2 CA VAL A 1 -4.986 -7.354 -3.838 1.00 0.00 C ATOM 3 C VAL A 1 -3.469 -7.327 -3.722 1.00 0.00 C ATOM 4 O VAL A 1 -2.820 -8.373 -3.654 1.00 0.00 O ATOM 5 CB VAL A 1 -5.603 -6.486 -2.716 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.066 -6.190 -3.010 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.461 -7.172 -1.368 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.429 -8.763 -3.368 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.543 -9.117 -4.772 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.835 -9.332 -3.244 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.288 -6.933 -4.797 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.061 -5.541 -2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.482 -5.578 -2.209 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.146 -5.653 -3.955 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.620 -7.126 -3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.901 -6.545 -0.593 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.975 -8.133 -1.393 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.405 -7.331 -1.150 1.00 0.00 H new ATOM 19 N GLY A 2 -2.910 -6.130 -3.703 1.00 0.00 N ATOM 20 CA GLY A 2 -1.473 -5.983 -3.670 1.00 0.00 C ATOM 21 C GLY A 2 -0.966 -5.398 -4.963 1.00 0.00 C ATOM 22 O GLY A 2 -0.922 -6.081 -5.986 1.00 0.00 O ATOM 0 H GLY A 2 -3.429 -5.252 -3.710 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.188 -5.340 -2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.007 -6.953 -3.497 1.00 0.00 H new ATOM 26 N ILE A 3 -0.579 -4.137 -4.920 1.00 0.00 N ATOM 27 CA ILE A 3 -0.264 -3.400 -6.132 1.00 0.00 C ATOM 28 C ILE A 3 1.205 -3.535 -6.505 1.00 0.00 C ATOM 29 O ILE A 3 1.996 -4.158 -5.790 1.00 0.00 O ATOM 30 CB ILE A 3 -0.586 -1.903 -5.965 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.440 -1.256 -5.032 1.00 0.00 C ATOM 32 CG2 ILE A 3 -2.001 -1.723 -5.429 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.229 0.221 -4.811 1.00 0.00 C ATOM 0 H ILE A 3 -0.475 -3.600 -4.059 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.878 -3.827 -6.925 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.530 -1.412 -6.937 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.409 -1.764 -4.068 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.437 -1.412 -5.443 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.215 -0.660 -5.316 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.713 -2.164 -6.126 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.089 -2.216 -4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.998 0.602 -4.139 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.290 0.744 -5.765 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.754 0.386 -4.369 1.00 0.00 H new ATOM 45 N ASN A 4 1.557 -2.913 -7.615 1.00 0.00 N ATOM 46 CA ASN A 4 2.927 -2.897 -8.095 1.00 0.00 C ATOM 47 C ASN A 4 3.529 -1.539 -7.797 1.00 0.00 C ATOM 48 O ASN A 4 3.194 -0.541 -8.440 1.00 0.00 O ATOM 49 CB ASN A 4 2.986 -3.186 -9.597 1.00 0.00 C ATOM 50 CG ASN A 4 4.397 -3.097 -10.154 1.00 0.00 C ATOM 51 OD1 ASN A 4 4.836 -2.038 -10.608 1.00 0.00 O ATOM 52 ND2 ASN A 4 5.114 -4.209 -10.126 1.00 0.00 N ATOM 0 H ASN A 4 0.902 -2.405 -8.209 1.00 0.00 H new ATOM 0 HA ASN A 4 3.495 -3.676 -7.587 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.586 -4.182 -9.788 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.346 -2.479 -10.125 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.067 -4.210 -10.489 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.713 -5.065 -9.742 1.00 0.00 H new ATOM 59 N VAL A 5 4.396 -1.500 -6.805 1.00 0.00 N ATOM 60 CA VAL A 5 4.933 -0.248 -6.317 1.00 0.00 C ATOM 61 C VAL A 5 6.254 -0.510 -5.597 1.00 0.00 C ATOM 62 O VAL A 5 6.737 -1.643 -5.574 1.00 0.00 O ATOM 63 CB VAL A 5 3.920 0.429 -5.359 1.00 0.00 C ATOM 64 CG1 VAL A 5 4.029 -0.149 -3.963 1.00 0.00 C ATOM 65 CG2 VAL A 5 4.089 1.943 -5.344 1.00 0.00 C ATOM 0 H VAL A 5 4.745 -2.327 -6.320 1.00 0.00 H new ATOM 0 HA VAL A 5 5.111 0.422 -7.158 1.00 0.00 H new ATOM 0 HB VAL A 5 2.918 0.219 -5.734 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.308 0.342 -3.309 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.821 -1.218 -3.995 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.036 0.013 -3.580 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.362 2.383 -4.662 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.097 2.193 -5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.929 2.337 -6.348 1.00 0.00 H new ATOM 75 N ASP A 6 6.833 0.527 -5.018 1.00 0.00 N ATOM 76 CA ASP A 6 8.069 0.390 -4.267 1.00 0.00 C ATOM 77 C ASP A 6 7.958 1.111 -2.939 1.00 0.00 C ATOM 78 O ASP A 6 7.967 2.341 -2.877 1.00 0.00 O ATOM 79 CB ASP A 6 9.263 0.943 -5.034 1.00 0.00 C ATOM 80 CG ASP A 6 9.586 0.158 -6.290 1.00 0.00 C ATOM 81 OD1 ASP A 6 8.919 0.372 -7.323 1.00 0.00 O ATOM 82 OD2 ASP A 6 10.515 -0.676 -6.253 1.00 0.00 O ATOM 0 H ASP A 6 6.465 1.478 -5.054 1.00 0.00 H new ATOM 0 HA ASP A 6 8.229 -0.676 -4.102 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.064 1.980 -5.304 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.136 0.945 -4.381 1.00 0.00 H new ATOM 87 N CYS A 7 7.825 0.340 -1.889 1.00 0.00 N ATOM 88 CA CYS A 7 7.727 0.884 -0.547 1.00 0.00 C ATOM 89 C CYS A 7 9.087 0.956 0.115 1.00 0.00 C ATOM 90 O CYS A 7 9.813 -0.034 0.187 1.00 0.00 O ATOM 91 CB CYS A 7 6.785 0.053 0.322 1.00 0.00 C ATOM 92 SG CYS A 7 6.955 -1.749 0.106 1.00 0.00 S ATOM 0 H CYS A 7 7.781 -0.678 -1.934 1.00 0.00 H new ATOM 0 HA CYS A 7 7.323 1.892 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.963 0.300 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.757 0.338 0.098 1.00 0.00 H new ATOM 97 N LYS A 8 9.443 2.136 0.585 1.00 0.00 N ATOM 98 CA LYS A 8 10.586 2.271 1.460 1.00 0.00 C ATOM 99 C LYS A 8 10.201 1.752 2.840 1.00 0.00 C ATOM 100 O LYS A 8 11.049 1.370 3.645 1.00 0.00 O ATOM 101 CB LYS A 8 11.023 3.734 1.557 1.00 0.00 C ATOM 102 CG LYS A 8 12.301 3.921 2.348 1.00 0.00 C ATOM 103 CD LYS A 8 13.480 3.245 1.665 1.00 0.00 C ATOM 104 CE LYS A 8 14.757 3.394 2.470 1.00 0.00 C ATOM 105 NZ LYS A 8 15.915 2.750 1.793 1.00 0.00 N ATOM 0 H LYS A 8 8.959 3.009 0.376 1.00 0.00 H new ATOM 0 HA LYS A 8 11.421 1.696 1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.163 4.133 0.552 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.227 4.315 2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.507 4.985 2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.174 3.510 3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.261 2.187 1.524 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.622 3.676 0.674 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.968 4.452 2.624 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.619 2.950 3.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.769 2.873 2.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.724 1.735 1.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.062 3.191 0.863 1.00 0.00 H new ATOM 119 N HIS A 9 8.894 1.743 3.084 1.00 0.00 N ATOM 120 CA HIS A 9 8.327 1.336 4.366 1.00 0.00 C ATOM 121 C HIS A 9 6.807 1.243 4.253 1.00 0.00 C ATOM 122 O HIS A 9 6.226 1.780 3.306 1.00 0.00 O ATOM 123 CB HIS A 9 8.733 2.315 5.485 1.00 0.00 C ATOM 124 CG HIS A 9 8.592 3.761 5.114 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.614 4.484 4.546 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.538 4.605 5.194 1.00 0.00 C ATOM 127 CE1 HIS A 9 9.197 5.705 4.282 1.00 0.00 C ATOM 128 NE2 HIS A 9 7.941 5.807 4.668 1.00 0.00 N ATOM 0 H HIS A 9 8.195 2.019 2.395 1.00 0.00 H new ATOM 0 HA HIS A 9 8.722 0.354 4.626 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.123 2.116 6.366 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.769 2.122 5.764 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.562 4.376 5.596 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.784 6.489 3.827 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.362 6.643 4.589 1.00 0.00 H new ATOM 137 N SER A 10 6.168 0.577 5.207 1.00 0.00 N ATOM 138 CA SER A 10 4.723 0.355 5.162 1.00 0.00 C ATOM 139 C SER A 10 3.944 1.662 5.299 1.00 0.00 C ATOM 140 O SER A 10 2.884 1.823 4.699 1.00 0.00 O ATOM 141 CB SER A 10 4.315 -0.623 6.262 1.00 0.00 C ATOM 142 OG SER A 10 4.960 -0.310 7.486 1.00 0.00 O ATOM 0 H SER A 10 6.628 0.179 6.026 1.00 0.00 H new ATOM 0 HA SER A 10 4.479 -0.070 4.188 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.234 -0.592 6.398 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.570 -1.640 5.962 1.00 0.00 H new ATOM 0 HG SER A 10 4.682 -0.949 8.175 1.00 0.00 H new ATOM 148 N GLY A 11 4.489 2.594 6.071 1.00 0.00 N ATOM 149 CA GLY A 11 3.822 3.862 6.307 1.00 0.00 C ATOM 150 C GLY A 11 3.489 4.614 5.030 1.00 0.00 C ATOM 151 O GLY A 11 2.458 5.276 4.948 1.00 0.00 O ATOM 0 H GLY A 11 5.388 2.493 6.542 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.903 3.683 6.865 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.458 4.488 6.933 1.00 0.00 H new ATOM 155 N GLN A 12 4.349 4.497 4.023 1.00 0.00 N ATOM 156 CA GLN A 12 4.149 5.226 2.771 1.00 0.00 C ATOM 157 C GLN A 12 3.336 4.392 1.788 1.00 0.00 C ATOM 158 O GLN A 12 3.029 4.839 0.688 1.00 0.00 O ATOM 159 CB GLN A 12 5.495 5.593 2.137 1.00 0.00 C ATOM 160 CG GLN A 12 6.092 4.483 1.284 1.00 0.00 C ATOM 161 CD GLN A 12 7.422 4.866 0.676 1.00 0.00 C ATOM 162 OE1 GLN A 12 8.203 5.594 1.278 1.00 0.00 O ATOM 163 NE2 GLN A 12 7.679 4.396 -0.532 1.00 0.00 N ATOM 0 H GLN A 12 5.184 3.911 4.046 1.00 0.00 H new ATOM 0 HA GLN A 12 3.603 6.141 3.001 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.366 6.483 1.521 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.200 5.852 2.927 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.220 3.590 1.895 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.393 4.227 0.488 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.002 3.793 -0.999 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.554 4.637 -0.997 1.00 0.00 H new ATOM 172 N CYS A 13 2.990 3.180 2.198 1.00 0.00 N ATOM 173 CA CYS A 13 2.327 2.225 1.318 1.00 0.00 C ATOM 174 C CYS A 13 0.840 2.543 1.219 1.00 0.00 C ATOM 175 O CYS A 13 0.150 2.105 0.298 1.00 0.00 O ATOM 176 CB CYS A 13 2.549 0.807 1.852 1.00 0.00 C ATOM 177 SG CYS A 13 1.784 -0.516 0.869 1.00 0.00 S ATOM 0 H CYS A 13 3.159 2.832 3.142 1.00 0.00 H new ATOM 0 HA CYS A 13 2.752 2.295 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.621 0.621 1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.161 0.754 2.869 1.00 0.00 H new ATOM 182 N LEU A 14 0.368 3.344 2.161 1.00 0.00 N ATOM 183 CA LEU A 14 -1.028 3.746 2.204 1.00 0.00 C ATOM 184 C LEU A 14 -1.386 4.595 0.990 1.00 0.00 C ATOM 185 O LEU A 14 -2.379 4.338 0.315 1.00 0.00 O ATOM 186 CB LEU A 14 -1.311 4.537 3.485 1.00 0.00 C ATOM 187 CG LEU A 14 -1.521 3.719 4.764 1.00 0.00 C ATOM 188 CD1 LEU A 14 -0.328 2.827 5.041 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.763 4.649 5.937 1.00 0.00 C ATOM 0 H LEU A 14 0.938 3.732 2.913 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.640 2.844 2.193 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.481 5.223 3.652 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.200 5.146 3.320 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.394 3.082 4.625 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.503 2.258 5.954 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.186 2.140 4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.565 3.441 5.162 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.911 4.061 6.843 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.901 5.303 6.066 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.651 5.252 5.746 1.00 0.00 H new ATOM 201 N LYS A 15 -0.554 5.595 0.716 1.00 0.00 N ATOM 202 CA LYS A 15 -0.806 6.566 -0.340 1.00 0.00 C ATOM 203 C LYS A 15 -1.072 5.915 -1.710 1.00 0.00 C ATOM 204 O LYS A 15 -2.132 6.145 -2.299 1.00 0.00 O ATOM 205 CB LYS A 15 0.373 7.533 -0.432 1.00 0.00 C ATOM 206 CG LYS A 15 0.017 8.858 -1.062 1.00 0.00 C ATOM 207 CD LYS A 15 1.222 9.776 -1.136 1.00 0.00 C ATOM 208 CE LYS A 15 0.860 11.127 -1.726 1.00 0.00 C ATOM 209 NZ LYS A 15 2.034 12.035 -1.785 1.00 0.00 N ATOM 0 H LYS A 15 0.317 5.754 1.223 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.716 7.104 -0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.767 7.710 0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.171 7.067 -1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.378 8.692 -2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.773 9.337 -0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.637 9.914 -0.138 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.999 9.310 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.456 10.989 -2.729 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.074 11.587 -1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.747 12.947 -2.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.404 12.187 -0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.774 11.608 -2.378 1.00 0.00 H new ATOM 223 N PRO A 16 -0.143 5.091 -2.249 1.00 0.00 N ATOM 224 CA PRO A 16 -0.305 4.514 -3.587 1.00 0.00 C ATOM 225 C PRO A 16 -1.445 3.505 -3.650 1.00 0.00 C ATOM 226 O PRO A 16 -2.084 3.340 -4.693 1.00 0.00 O ATOM 227 CB PRO A 16 1.037 3.829 -3.850 1.00 0.00 C ATOM 228 CG PRO A 16 1.565 3.512 -2.498 1.00 0.00 C ATOM 229 CD PRO A 16 1.117 4.644 -1.617 1.00 0.00 C ATOM 0 HA PRO A 16 -0.559 5.273 -4.327 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.911 2.927 -4.448 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.716 4.483 -4.398 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.178 2.558 -2.139 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.652 3.431 -2.510 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.957 4.315 -0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.856 5.444 -1.584 1.00 0.00 H new ATOM 237 N CYS A 17 -1.706 2.845 -2.533 1.00 0.00 N ATOM 238 CA CYS A 17 -2.761 1.874 -2.456 1.00 0.00 C ATOM 239 C CYS A 17 -4.106 2.562 -2.322 1.00 0.00 C ATOM 240 O CYS A 17 -5.121 2.054 -2.784 1.00 0.00 O ATOM 241 CB CYS A 17 -2.503 0.957 -1.276 1.00 0.00 C ATOM 242 SG CYS A 17 -1.480 -0.490 -1.681 1.00 0.00 S ATOM 0 H CYS A 17 -1.189 2.974 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.781 1.283 -3.371 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.014 1.526 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.458 0.615 -0.878 1.00 0.00 H new ATOM 247 N LYS A 18 -4.098 3.740 -1.721 1.00 0.00 N ATOM 248 CA LYS A 18 -5.308 4.516 -1.542 1.00 0.00 C ATOM 249 C LYS A 18 -5.802 4.985 -2.905 1.00 0.00 C ATOM 250 O LYS A 18 -7.003 4.991 -3.177 1.00 0.00 O ATOM 251 CB LYS A 18 -5.016 5.689 -0.596 1.00 0.00 C ATOM 252 CG LYS A 18 -6.211 6.569 -0.257 1.00 0.00 C ATOM 253 CD LYS A 18 -6.474 7.601 -1.337 1.00 0.00 C ATOM 254 CE LYS A 18 -7.475 8.646 -0.876 1.00 0.00 C ATOM 255 NZ LYS A 18 -7.735 9.669 -1.922 1.00 0.00 N ATOM 0 H LYS A 18 -3.258 4.181 -1.347 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.096 3.913 -1.091 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.605 5.291 0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.243 6.313 -1.046 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.096 5.946 -0.126 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.033 7.074 0.693 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.538 8.088 -1.612 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.850 7.105 -2.232 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.411 8.157 -0.607 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.100 9.135 0.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.423 10.362 -1.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.847 10.154 -2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.117 9.207 -2.772 1.00 0.00 H new ATOM 269 N LYS A 19 -4.859 5.350 -3.768 1.00 0.00 N ATOM 270 CA LYS A 19 -5.179 5.716 -5.140 1.00 0.00 C ATOM 271 C LYS A 19 -5.664 4.486 -5.902 1.00 0.00 C ATOM 272 O LYS A 19 -6.555 4.571 -6.748 1.00 0.00 O ATOM 273 CB LYS A 19 -3.951 6.305 -5.842 1.00 0.00 C ATOM 274 CG LYS A 19 -4.245 6.847 -7.236 1.00 0.00 C ATOM 275 CD LYS A 19 -2.971 7.029 -8.047 1.00 0.00 C ATOM 276 CE LYS A 19 -2.002 7.994 -7.384 1.00 0.00 C ATOM 277 NZ LYS A 19 -2.492 9.396 -7.408 1.00 0.00 N ATOM 0 H LYS A 19 -3.866 5.400 -3.539 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.966 6.469 -5.123 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.542 7.108 -5.228 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.182 5.536 -5.915 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.915 6.164 -7.758 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.764 7.802 -7.154 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.485 6.062 -8.179 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.225 7.397 -9.041 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.838 7.687 -6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.038 7.941 -7.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.789 10.017 -6.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.640 9.695 -8.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.391 9.459 -6.888 1.00 0.00 H new ATOM 291 N ALA A 20 -5.079 3.338 -5.574 1.00 0.00 N ATOM 292 CA ALA A 20 -5.425 2.079 -6.220 1.00 0.00 C ATOM 293 C ALA A 20 -6.783 1.562 -5.738 1.00 0.00 C ATOM 294 O ALA A 20 -7.357 0.647 -6.337 1.00 0.00 O ATOM 295 CB ALA A 20 -4.329 1.046 -5.978 1.00 0.00 C ATOM 0 H ALA A 20 -4.357 3.255 -4.858 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.506 2.255 -7.293 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.598 0.109 -6.465 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.388 1.411 -6.389 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.217 0.879 -4.907 1.00 0.00 H new ATOM 301 N GLY A 21 -7.294 2.148 -4.662 1.00 0.00 N ATOM 302 CA GLY A 21 -8.622 1.805 -4.190 1.00 0.00 C ATOM 303 C GLY A 21 -8.614 1.000 -2.908 1.00 0.00 C ATOM 304 O GLY A 21 -9.626 0.415 -2.530 1.00 0.00 O ATOM 0 H GLY A 21 -6.812 2.855 -4.107 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.191 2.721 -4.032 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.139 1.238 -4.964 1.00 0.00 H new ATOM 308 N MET A 22 -7.481 0.957 -2.234 1.00 0.00 N ATOM 309 CA MET A 22 -7.385 0.233 -0.978 1.00 0.00 C ATOM 310 C MET A 22 -7.375 1.195 0.199 1.00 0.00 C ATOM 311 O MET A 22 -7.446 2.410 0.014 1.00 0.00 O ATOM 312 CB MET A 22 -6.153 -0.672 -0.945 1.00 0.00 C ATOM 313 CG MET A 22 -6.228 -1.836 -1.920 1.00 0.00 C ATOM 314 SD MET A 22 -6.001 -1.331 -3.636 1.00 0.00 S ATOM 315 CE MET A 22 -6.216 -2.892 -4.481 1.00 0.00 C ATOM 0 H MET A 22 -6.618 1.412 -2.532 1.00 0.00 H new ATOM 0 HA MET A 22 -8.266 -0.404 -0.897 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.268 -0.076 -1.170 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.026 -1.062 0.065 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.467 -2.571 -1.659 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.195 -2.328 -1.816 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.104 -2.743 -5.555 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.465 -3.601 -4.133 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.211 -3.285 -4.271 1.00 0.00 H new ATOM 325 N ARG A 23 -7.297 0.654 1.408 1.00 0.00 N ATOM 326 CA ARG A 23 -7.385 1.479 2.606 1.00 0.00 C ATOM 327 C ARG A 23 -6.027 1.654 3.268 1.00 0.00 C ATOM 328 O ARG A 23 -5.557 2.773 3.464 1.00 0.00 O ATOM 329 CB ARG A 23 -8.381 0.864 3.594 1.00 0.00 C ATOM 330 CG ARG A 23 -9.806 0.918 3.092 1.00 0.00 C ATOM 331 CD ARG A 23 -10.807 0.587 4.182 1.00 0.00 C ATOM 332 NE ARG A 23 -10.848 -0.846 4.453 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.238 -1.380 5.602 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.638 -0.609 6.605 1.00 0.00 N ATOM 335 NH2 ARG A 23 -11.228 -2.694 5.739 1.00 0.00 N ATOM 0 H ARG A 23 -7.174 -0.343 1.585 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.736 2.467 2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.106 -0.173 3.784 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.315 1.390 4.546 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.014 1.913 2.699 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.926 0.218 2.265 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.544 1.123 5.094 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.798 0.931 3.884 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.557 -1.480 3.708 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.648 0.405 6.496 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.936 -1.030 7.485 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.923 -3.285 4.966 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.526 -3.117 6.618 1.00 0.00 H new ATOM 349 N PHE A 24 -5.406 0.544 3.609 1.00 0.00 N ATOM 350 CA PHE A 24 -4.152 0.564 4.353 1.00 0.00 C ATOM 351 C PHE A 24 -2.998 0.218 3.426 1.00 0.00 C ATOM 352 O PHE A 24 -3.125 0.347 2.210 1.00 0.00 O ATOM 353 CB PHE A 24 -4.230 -0.440 5.501 1.00 0.00 C ATOM 354 CG PHE A 24 -5.628 -0.630 6.003 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.171 0.201 6.965 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.404 -1.639 5.479 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.470 0.019 7.395 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.700 -1.827 5.901 1.00 0.00 C ATOM 359 CZ PHE A 24 -8.236 -0.996 6.861 1.00 0.00 C ATOM 0 H PHE A 24 -5.747 -0.391 3.384 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.984 1.561 4.761 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.834 -1.399 5.168 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.596 -0.100 6.320 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.575 0.998 7.383 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.990 -2.293 4.726 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.886 0.671 8.149 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.296 -2.624 5.481 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.253 -1.139 7.194 1.00 0.00 H new ATOM 369 N GLY A 25 -1.881 -0.219 3.994 1.00 0.00 N ATOM 370 CA GLY A 25 -0.751 -0.602 3.179 1.00 0.00 C ATOM 371 C GLY A 25 0.343 -1.283 3.972 1.00 0.00 C ATOM 372 O GLY A 25 0.733 -0.811 5.041 1.00 0.00 O ATOM 0 H GLY A 25 -1.740 -0.314 5.000 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.090 -1.271 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.343 0.284 2.693 1.00 0.00 H new ATOM 376 N LYS A 26 0.836 -2.393 3.450 1.00 0.00 N ATOM 377 CA LYS A 26 1.935 -3.113 4.063 1.00 0.00 C ATOM 378 C LYS A 26 3.019 -3.336 3.022 1.00 0.00 C ATOM 379 O LYS A 26 2.728 -3.524 1.840 1.00 0.00 O ATOM 380 CB LYS A 26 1.469 -4.461 4.613 1.00 0.00 C ATOM 381 CG LYS A 26 2.450 -5.104 5.585 1.00 0.00 C ATOM 382 CD LYS A 26 2.442 -4.419 6.947 1.00 0.00 C ATOM 383 CE LYS A 26 1.398 -5.015 7.884 1.00 0.00 C ATOM 384 NZ LYS A 26 0.011 -4.869 7.366 1.00 0.00 N ATOM 0 H LYS A 26 0.486 -2.818 2.592 1.00 0.00 H new ATOM 0 HA LYS A 26 2.323 -2.523 4.893 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.511 -4.326 5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.299 -5.143 3.780 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.199 -6.158 5.708 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.455 -5.063 5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.429 -4.507 7.402 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.245 -3.355 6.816 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.615 -6.072 8.037 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.471 -4.530 8.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.667 -5.101 8.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.141 -3.889 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.129 -5.515 6.563 1.00 0.00 H new ATOM 398 N CYS A 27 4.259 -3.336 3.459 1.00 0.00 N ATOM 399 CA CYS A 27 5.380 -3.427 2.544 1.00 0.00 C ATOM 400 C CYS A 27 5.863 -4.866 2.434 1.00 0.00 C ATOM 401 O CYS A 27 6.388 -5.432 3.396 1.00 0.00 O ATOM 402 CB CYS A 27 6.521 -2.521 3.012 1.00 0.00 C ATOM 403 SG CYS A 27 7.881 -2.353 1.811 1.00 0.00 S ATOM 0 H CYS A 27 4.519 -3.274 4.443 1.00 0.00 H new ATOM 0 HA CYS A 27 5.050 -3.096 1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.119 -1.532 3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.922 -2.914 3.946 1.00 0.00 H new ATOM 408 N ILE A 28 5.668 -5.462 1.269 1.00 0.00 N ATOM 409 CA ILE A 28 6.122 -6.803 1.018 1.00 0.00 C ATOM 410 C ILE A 28 7.361 -6.709 0.127 1.00 0.00 C ATOM 411 O ILE A 28 7.672 -5.615 -0.345 1.00 0.00 O ATOM 412 CB ILE A 28 4.960 -7.631 0.403 1.00 0.00 C ATOM 413 CG1 ILE A 28 3.911 -7.896 1.486 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.418 -8.937 -0.224 1.00 0.00 C ATOM 415 CD1 ILE A 28 2.905 -8.965 1.117 1.00 0.00 C ATOM 0 H ILE A 28 5.192 -5.025 0.480 1.00 0.00 H new ATOM 0 HA ILE A 28 6.409 -7.326 1.930 1.00 0.00 H new ATOM 0 HB ILE A 28 4.532 -7.043 -0.409 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.418 -8.190 2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.379 -6.968 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.557 -9.465 -0.634 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.129 -8.727 -1.023 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.896 -9.557 0.534 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.196 -9.095 1.934 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.370 -8.665 0.216 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.424 -9.906 0.934 1.00 0.00 H new ATOM 427 N ASN A 29 8.076 -7.817 -0.074 1.00 0.00 N ATOM 428 CA ASN A 29 9.378 -7.800 -0.758 1.00 0.00 C ATOM 429 C ASN A 29 9.370 -6.945 -2.024 1.00 0.00 C ATOM 430 O ASN A 29 10.373 -6.304 -2.344 1.00 0.00 O ATOM 431 CB ASN A 29 9.854 -9.224 -1.082 1.00 0.00 C ATOM 432 CG ASN A 29 8.979 -9.931 -2.098 1.00 0.00 C ATOM 433 OD1 ASN A 29 9.214 -9.852 -3.304 1.00 0.00 O ATOM 434 ND2 ASN A 29 7.975 -10.643 -1.619 1.00 0.00 N ATOM 0 H ASN A 29 7.777 -8.744 0.228 1.00 0.00 H new ATOM 0 HA ASN A 29 10.081 -7.341 -0.062 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.876 -9.181 -1.460 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.878 -9.810 -0.163 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.362 -11.152 -2.255 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.813 -10.684 -0.613 1.00 0.00 H new ATOM 441 N GLY A 30 8.257 -6.924 -2.742 1.00 0.00 N ATOM 442 CA GLY A 30 8.166 -6.041 -3.883 1.00 0.00 C ATOM 443 C GLY A 30 6.792 -5.430 -4.080 1.00 0.00 C ATOM 444 O GLY A 30 6.601 -4.635 -5.000 1.00 0.00 O ATOM 0 H GLY A 30 7.430 -7.492 -2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.896 -5.240 -3.769 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.439 -6.595 -4.781 1.00 0.00 H new ATOM 448 N LYS A 31 5.824 -5.778 -3.239 1.00 0.00 N ATOM 449 CA LYS A 31 4.458 -5.354 -3.494 1.00 0.00 C ATOM 450 C LYS A 31 3.884 -4.587 -2.317 1.00 0.00 C ATOM 451 O LYS A 31 4.305 -4.771 -1.173 1.00 0.00 O ATOM 452 CB LYS A 31 3.585 -6.565 -3.821 1.00 0.00 C ATOM 453 CG LYS A 31 3.345 -7.486 -2.641 1.00 0.00 C ATOM 454 CD LYS A 31 2.654 -8.775 -3.052 1.00 0.00 C ATOM 455 CE LYS A 31 1.216 -8.543 -3.497 1.00 0.00 C ATOM 456 NZ LYS A 31 0.544 -9.812 -3.890 1.00 0.00 N ATOM 0 H LYS A 31 5.956 -6.338 -2.397 1.00 0.00 H new ATOM 0 HA LYS A 31 4.469 -4.681 -4.351 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.624 -6.216 -4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.055 -7.134 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.297 -7.722 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.737 -6.971 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.212 -9.241 -3.864 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.665 -9.473 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.657 -8.072 -2.688 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.204 -7.850 -4.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.432 -9.611 -4.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.062 -10.249 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.532 -10.464 -3.080 1.00 0.00 H new ATOM 470 N CYS A 32 2.925 -3.722 -2.603 1.00 0.00 N ATOM 471 CA CYS A 32 2.148 -3.092 -1.557 1.00 0.00 C ATOM 472 C CYS A 32 0.898 -3.911 -1.306 1.00 0.00 C ATOM 473 O CYS A 32 -0.114 -3.752 -1.992 1.00 0.00 O ATOM 474 CB CYS A 32 1.769 -1.650 -1.909 1.00 0.00 C ATOM 475 SG CYS A 32 2.677 -0.397 -0.946 1.00 0.00 S ATOM 0 H CYS A 32 2.669 -3.443 -3.550 1.00 0.00 H new ATOM 0 HA CYS A 32 2.761 -3.053 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.954 -1.484 -2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.700 -1.515 -1.747 1.00 0.00 H new ATOM 480 N ASP A 33 0.990 -4.828 -0.356 1.00 0.00 N ATOM 481 CA ASP A 33 -0.159 -5.616 0.046 1.00 0.00 C ATOM 482 C ASP A 33 -1.041 -4.792 0.965 1.00 0.00 C ATOM 483 O ASP A 33 -0.723 -4.576 2.133 1.00 0.00 O ATOM 484 CB ASP A 33 0.279 -6.910 0.728 1.00 0.00 C ATOM 485 CG ASP A 33 -0.884 -7.652 1.365 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.627 -8.340 0.632 1.00 0.00 O ATOM 487 OD2 ASP A 33 -1.069 -7.547 2.597 1.00 0.00 O ATOM 0 H ASP A 33 1.849 -5.043 0.150 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.729 -5.890 -0.842 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.762 -7.557 -0.004 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.022 -6.681 1.492 1.00 0.00 H new ATOM 492 N CYS A 34 -2.133 -4.306 0.413 1.00 0.00 N ATOM 493 CA CYS A 34 -3.013 -3.404 1.125 1.00 0.00 C ATOM 494 C CYS A 34 -4.429 -3.947 1.132 1.00 0.00 C ATOM 495 O CYS A 34 -4.882 -4.513 0.138 1.00 0.00 O ATOM 496 CB CYS A 34 -2.979 -2.042 0.443 1.00 0.00 C ATOM 497 SG CYS A 34 -1.295 -1.448 0.094 1.00 0.00 S ATOM 0 H CYS A 34 -2.434 -4.524 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.678 -3.308 2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.537 -2.098 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.489 -1.315 1.075 1.00 0.00 H new ATOM 502 N THR A 35 -5.134 -3.764 2.237 1.00 0.00 N ATOM 503 CA THR A 35 -6.482 -4.279 2.351 1.00 0.00 C ATOM 504 C THR A 35 -7.457 -3.242 1.822 1.00 0.00 C ATOM 505 O THR A 35 -7.375 -2.062 2.178 1.00 0.00 O ATOM 506 CB THR A 35 -6.834 -4.646 3.807 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.856 -5.552 4.332 1.00 0.00 O ATOM 508 CG2 THR A 35 -8.215 -5.280 3.887 1.00 0.00 C ATOM 0 H THR A 35 -4.795 -3.266 3.060 1.00 0.00 H new ATOM 0 HA THR A 35 -6.552 -5.193 1.761 1.00 0.00 H new ATOM 0 HB THR A 35 -6.838 -3.731 4.399 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.084 -5.780 5.257 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.441 -5.530 4.924 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.960 -4.578 3.512 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.235 -6.187 3.282 1.00 0.00 H new ATOM 516 N PRO A 36 -8.361 -3.660 0.929 1.00 0.00 N ATOM 517 CA PRO A 36 -9.317 -2.764 0.297 1.00 0.00 C ATOM 518 C PRO A 36 -10.524 -2.486 1.187 1.00 0.00 C ATOM 519 O PRO A 36 -10.450 -2.635 2.407 1.00 0.00 O ATOM 520 CB PRO A 36 -9.704 -3.538 -0.962 1.00 0.00 C ATOM 521 CG PRO A 36 -9.631 -4.966 -0.555 1.00 0.00 C ATOM 522 CD PRO A 36 -8.525 -5.054 0.463 1.00 0.00 C ATOM 0 HA PRO A 36 -8.909 -1.774 0.093 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.706 -3.272 -1.300 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.022 -3.324 -1.785 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.578 -5.299 -0.131 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.423 -5.606 -1.413 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.789 -5.721 1.283 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.605 -5.439 0.022 1.00 0.00 H new ATOM 530 N LYS A 37 -11.618 -2.064 0.573 1.00 0.00 N ATOM 531 CA LYS A 37 -12.831 -1.715 1.309 1.00 0.00 C ATOM 532 C LYS A 37 -13.411 -2.941 2.009 1.00 0.00 C ATOM 533 O LYS A 37 -13.995 -3.802 1.317 1.00 0.00 O ATOM 534 CB LYS A 37 -13.898 -1.106 0.387 1.00 0.00 C ATOM 535 CG LYS A 37 -13.550 0.254 -0.212 1.00 0.00 C ATOM 536 CD LYS A 37 -12.538 0.144 -1.341 1.00 0.00 C ATOM 537 CE LYS A 37 -12.514 1.403 -2.198 1.00 0.00 C ATOM 538 NZ LYS A 37 -12.116 2.611 -1.429 1.00 0.00 N ATOM 539 OXT LYS A 37 -13.288 -3.033 3.247 1.00 0.00 O ATOM 0 H LYS A 37 -11.694 -1.953 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.549 -0.970 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.090 -1.804 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.827 -1.009 0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.458 0.727 -0.586 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.151 0.901 0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.546 -0.033 -0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.780 -0.717 -1.965 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.821 1.260 -3.027 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.501 1.562 -2.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.050 3.426 -2.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.827 2.806 -0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.192 2.448 -0.981 1.00 0.00 H new