USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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= -3.78! C(o=-4!,f=-4.5!) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.185 K(o=-4,f=-7.3!) USER MOD Single : A 4 ASN : amide:sc= -0.135 X(o=-0.14,f=-0.21) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 43:sc= 0.382 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+ -175:sc= 0 (180deg=-0.0248) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -178:sc= 0.735 (180deg=0.73) USER MOD Single : A 29 ASN : amide:sc= -0.422 X(o=-0.42,f=-0.59) USER MOD Single : A 31 LYS NZ :NH3+ 164:sc= -0.0211 (180deg=-0.234) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= -0.127 (180deg=-0.619) USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 -1.913 -5.348 -5.367 1.00 0.00 N ATOM 20 CA GLY A 2 -0.551 -4.893 -5.208 1.00 0.00 C ATOM 21 C GLY A 2 -0.338 -3.544 -5.851 1.00 0.00 C ATOM 22 O GLY A 2 -0.946 -3.237 -6.880 1.00 0.00 O ATOM 0 HA2 GLY A 2 -0.308 -4.834 -4.147 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.130 -5.620 -5.651 1.00 0.00 H new ATOM 26 N ILE A 3 0.506 -2.726 -5.251 1.00 0.00 N ATOM 27 CA ILE A 3 0.785 -1.408 -5.783 1.00 0.00 C ATOM 28 C ILE A 3 2.259 -1.276 -6.144 1.00 0.00 C ATOM 29 O ILE A 3 3.095 -2.079 -5.720 1.00 0.00 O ATOM 30 CB ILE A 3 0.378 -0.295 -4.789 1.00 0.00 C ATOM 31 CG1 ILE A 3 1.015 -0.534 -3.418 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.140 -0.220 -4.674 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.644 0.509 -2.384 1.00 0.00 C ATOM 0 H ILE A 3 1.010 -2.953 -4.394 1.00 0.00 H new ATOM 0 HA ILE A 3 0.187 -1.287 -6.686 1.00 0.00 H new ATOM 0 HB ILE A 3 0.744 0.659 -5.168 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.715 -1.517 -3.054 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.099 -0.553 -3.529 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.413 0.567 -3.971 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.568 0.001 -5.652 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.525 -1.175 -4.317 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.132 0.274 -1.438 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.969 1.492 -2.726 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.437 0.513 -2.243 1.00 0.00 H new ATOM 45 N ASN A 4 2.564 -0.254 -6.931 1.00 0.00 N ATOM 46 CA ASN A 4 3.914 -0.017 -7.446 1.00 0.00 C ATOM 47 C ASN A 4 4.847 0.526 -6.366 1.00 0.00 C ATOM 48 O ASN A 4 5.941 1.008 -6.659 1.00 0.00 O ATOM 49 CB ASN A 4 3.860 0.977 -8.614 1.00 0.00 C ATOM 50 CG ASN A 4 3.305 2.329 -8.195 1.00 0.00 C ATOM 51 OD1 ASN A 4 2.100 2.568 -8.262 1.00 0.00 O ATOM 52 ND2 ASN A 4 4.178 3.222 -7.751 1.00 0.00 N ATOM 0 H ASN A 4 1.881 0.440 -7.234 1.00 0.00 H new ATOM 0 HA ASN A 4 4.308 -0.975 -7.785 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.862 1.109 -9.023 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.242 0.564 -9.411 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.858 4.143 -7.451 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.170 2.988 -7.709 1.00 0.00 H new ATOM 59 N VAL A 5 4.413 0.443 -5.123 1.00 0.00 N ATOM 60 CA VAL A 5 5.165 0.992 -4.013 1.00 0.00 C ATOM 61 C VAL A 5 6.031 -0.083 -3.370 1.00 0.00 C ATOM 62 O VAL A 5 5.577 -1.206 -3.140 1.00 0.00 O ATOM 63 CB VAL A 5 4.214 1.598 -2.960 1.00 0.00 C ATOM 64 CG1 VAL A 5 4.986 2.311 -1.863 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.226 2.542 -3.620 1.00 0.00 C ATOM 0 H VAL A 5 3.536 -0.004 -4.856 1.00 0.00 H new ATOM 0 HA VAL A 5 5.811 1.781 -4.399 1.00 0.00 H new ATOM 0 HB VAL A 5 3.660 0.781 -2.498 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.287 2.727 -1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.648 1.603 -1.365 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.578 3.116 -2.299 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.562 2.961 -2.864 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.768 3.348 -4.114 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.637 1.996 -4.357 1.00 0.00 H new ATOM 75 N LYS A 6 7.283 0.259 -3.115 1.00 0.00 N ATOM 76 CA LYS A 6 8.204 -0.642 -2.440 1.00 0.00 C ATOM 77 C LYS A 6 8.000 -0.537 -0.937 1.00 0.00 C ATOM 78 O LYS A 6 7.626 0.525 -0.431 1.00 0.00 O ATOM 79 CB LYS A 6 9.646 -0.277 -2.800 1.00 0.00 C ATOM 80 CG LYS A 6 10.692 -1.199 -2.194 1.00 0.00 C ATOM 81 CD LYS A 6 12.098 -0.742 -2.540 1.00 0.00 C ATOM 82 CE LYS A 6 13.146 -1.617 -1.873 1.00 0.00 C ATOM 83 NZ LYS A 6 14.527 -1.207 -2.239 1.00 0.00 N ATOM 0 H LYS A 6 7.688 1.161 -3.367 1.00 0.00 H new ATOM 0 HA LYS A 6 8.011 -1.666 -2.760 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.752 -0.289 -3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.843 0.743 -2.472 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.572 -1.226 -1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.538 -2.215 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.235 -0.768 -3.621 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.233 0.293 -2.226 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.027 -1.565 -0.791 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.988 -2.656 -2.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 15.211 -1.829 -1.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.650 -1.281 -3.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 14.688 -0.224 -1.941 1.00 0.00 H new ATOM 97 N CYS A 7 8.239 -1.628 -0.221 1.00 0.00 N ATOM 98 CA CYS A 7 8.085 -1.620 1.227 1.00 0.00 C ATOM 99 C CYS A 7 9.230 -0.840 1.876 1.00 0.00 C ATOM 100 O CYS A 7 10.219 -1.420 2.326 1.00 0.00 O ATOM 101 CB CYS A 7 8.041 -3.038 1.804 1.00 0.00 C ATOM 102 SG CYS A 7 7.999 -3.072 3.628 1.00 0.00 S ATOM 0 H CYS A 7 8.537 -2.521 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 7 7.135 -1.135 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.162 -3.553 1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.913 -3.592 1.457 1.00 0.00 H new ATOM 107 N LYS A 8 9.109 0.480 1.889 1.00 0.00 N ATOM 108 CA LYS A 8 10.093 1.328 2.547 1.00 0.00 C ATOM 109 C LYS A 8 9.836 1.361 4.047 1.00 0.00 C ATOM 110 O LYS A 8 10.762 1.326 4.855 1.00 0.00 O ATOM 111 CB LYS A 8 10.048 2.746 1.968 1.00 0.00 C ATOM 112 CG LYS A 8 10.492 2.820 0.518 1.00 0.00 C ATOM 113 CD LYS A 8 10.514 4.252 0.017 1.00 0.00 C ATOM 114 CE LYS A 8 10.927 4.325 -1.441 1.00 0.00 C ATOM 115 NZ LYS A 8 10.994 5.727 -1.926 1.00 0.00 N ATOM 0 H LYS A 8 8.339 0.987 1.452 1.00 0.00 H new ATOM 0 HA LYS A 8 11.086 0.914 2.370 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.032 3.131 2.049 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.684 3.396 2.569 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.485 2.383 0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.819 2.227 -0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.526 4.696 0.139 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.205 4.840 0.622 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.900 3.850 -1.567 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.217 3.764 -2.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.279 5.735 -2.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.059 6.173 -1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.690 6.256 -1.363 1.00 0.00 H new ATOM 129 N HIS A 9 8.561 1.428 4.401 1.00 0.00 N ATOM 130 CA HIS A 9 8.128 1.441 5.790 1.00 0.00 C ATOM 131 C HIS A 9 6.628 1.265 5.846 1.00 0.00 C ATOM 132 O HIS A 9 5.883 2.015 5.211 1.00 0.00 O ATOM 133 CB HIS A 9 8.559 2.722 6.532 1.00 0.00 C ATOM 134 CG HIS A 9 8.480 3.992 5.736 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.502 4.425 4.921 1.00 0.00 N ATOM 136 CD2 HIS A 9 7.508 4.929 5.642 1.00 0.00 C ATOM 137 CE1 HIS A 9 9.165 5.565 4.357 1.00 0.00 C ATOM 138 NE2 HIS A 9 7.961 5.895 4.778 1.00 0.00 N ATOM 0 H HIS A 9 7.795 1.475 3.730 1.00 0.00 H new ATOM 0 HA HIS A 9 8.616 0.612 6.303 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.937 2.832 7.420 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.585 2.593 6.875 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.555 4.919 6.151 1.00 0.00 H new ATOM 0 HE1 HIS A 9 9.772 6.133 3.667 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.448 6.733 4.506 1.00 0.00 H new ATOM 147 N SER A 10 6.201 0.248 6.577 1.00 0.00 N ATOM 148 CA SER A 10 4.795 -0.096 6.672 1.00 0.00 C ATOM 149 C SER A 10 4.004 1.039 7.322 1.00 0.00 C ATOM 150 O SER A 10 4.006 1.204 8.543 1.00 0.00 O ATOM 151 CB SER A 10 4.650 -1.405 7.445 1.00 0.00 C ATOM 152 OG SER A 10 5.285 -1.321 8.712 1.00 0.00 O ATOM 0 H SER A 10 6.817 -0.359 7.118 1.00 0.00 H new ATOM 0 HA SER A 10 4.383 -0.237 5.673 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.593 -1.637 7.579 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.086 -2.222 6.869 1.00 0.00 H new ATOM 0 HG SER A 10 5.079 -0.456 9.124 1.00 0.00 H new ATOM 158 N GLY A 11 3.353 1.822 6.476 1.00 0.00 N ATOM 159 CA GLY A 11 2.649 3.007 6.912 1.00 0.00 C ATOM 160 C GLY A 11 2.678 4.069 5.833 1.00 0.00 C ATOM 161 O GLY A 11 1.754 4.874 5.707 1.00 0.00 O ATOM 0 H GLY A 11 3.301 1.651 5.472 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.617 2.755 7.155 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.105 3.394 7.823 1.00 0.00 H new ATOM 165 N GLN A 12 3.750 4.052 5.040 1.00 0.00 N ATOM 166 CA GLN A 12 3.908 4.979 3.918 1.00 0.00 C ATOM 167 C GLN A 12 2.794 4.815 2.890 1.00 0.00 C ATOM 168 O GLN A 12 2.340 5.788 2.288 1.00 0.00 O ATOM 169 CB GLN A 12 5.254 4.743 3.229 1.00 0.00 C ATOM 170 CG GLN A 12 5.468 5.585 1.981 1.00 0.00 C ATOM 171 CD GLN A 12 6.739 5.220 1.243 1.00 0.00 C ATOM 172 OE1 GLN A 12 7.804 5.776 1.499 1.00 0.00 O ATOM 173 NE2 GLN A 12 6.638 4.278 0.319 1.00 0.00 N ATOM 0 H GLN A 12 4.527 3.401 5.155 1.00 0.00 H new ATOM 0 HA GLN A 12 3.862 5.990 4.322 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.055 4.953 3.938 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.333 3.689 2.962 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.616 5.461 1.313 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.504 6.638 2.260 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.736 3.839 0.135 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.462 3.991 -0.209 1.00 0.00 H new ATOM 182 N CYS A 13 2.338 3.583 2.715 1.00 0.00 N ATOM 183 CA CYS A 13 1.456 3.243 1.606 1.00 0.00 C ATOM 184 C CYS A 13 0.074 3.848 1.748 1.00 0.00 C ATOM 185 O CYS A 13 -0.707 3.811 0.812 1.00 0.00 O ATOM 186 CB CYS A 13 1.334 1.737 1.464 1.00 0.00 C ATOM 187 SG CYS A 13 2.880 0.918 0.983 1.00 0.00 S ATOM 0 H CYS A 13 2.565 2.800 3.328 1.00 0.00 H new ATOM 0 HA CYS A 13 1.911 3.666 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.992 1.319 2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.569 1.512 0.721 1.00 0.00 H new ATOM 192 N LEU A 14 -0.223 4.419 2.899 1.00 0.00 N ATOM 193 CA LEU A 14 -1.530 5.018 3.124 1.00 0.00 C ATOM 194 C LEU A 14 -1.816 6.096 2.080 1.00 0.00 C ATOM 195 O LEU A 14 -2.931 6.205 1.569 1.00 0.00 O ATOM 196 CB LEU A 14 -1.608 5.599 4.536 1.00 0.00 C ATOM 197 CG LEU A 14 -2.094 4.634 5.627 1.00 0.00 C ATOM 198 CD1 LEU A 14 -3.544 4.279 5.388 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.250 3.368 5.669 1.00 0.00 C ATOM 0 H LEU A 14 0.417 4.482 3.691 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.289 4.242 3.026 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.619 5.964 4.814 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.273 6.462 4.518 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.993 5.135 6.590 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.884 3.594 6.165 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.149 5.185 5.413 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.646 3.801 4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.622 2.708 6.453 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.310 2.859 4.707 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.212 3.629 5.877 1.00 0.00 H new ATOM 211 N LYS A 15 -0.785 6.857 1.741 1.00 0.00 N ATOM 212 CA LYS A 15 -0.910 7.940 0.771 1.00 0.00 C ATOM 213 C LYS A 15 -1.125 7.416 -0.663 1.00 0.00 C ATOM 214 O LYS A 15 -2.103 7.789 -1.304 1.00 0.00 O ATOM 215 CB LYS A 15 0.318 8.855 0.833 1.00 0.00 C ATOM 216 CG LYS A 15 0.596 9.409 2.223 1.00 0.00 C ATOM 217 CD LYS A 15 -0.559 10.258 2.727 1.00 0.00 C ATOM 218 CE LYS A 15 -0.337 10.712 4.161 1.00 0.00 C ATOM 219 NZ LYS A 15 -1.469 11.533 4.663 1.00 0.00 N ATOM 0 H LYS A 15 0.153 6.745 2.125 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.797 8.515 1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.192 8.300 0.491 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.177 9.686 0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.772 8.586 2.915 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.506 10.008 2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.678 11.130 2.083 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.485 9.687 2.665 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.208 9.840 4.802 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.585 11.290 4.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.280 11.823 5.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.576 12.378 4.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.345 10.973 4.631 1.00 0.00 H new ATOM 233 N PRO A 16 -0.230 6.560 -1.209 1.00 0.00 N ATOM 234 CA PRO A 16 -0.398 6.037 -2.570 1.00 0.00 C ATOM 235 C PRO A 16 -1.546 5.030 -2.698 1.00 0.00 C ATOM 236 O PRO A 16 -2.173 4.923 -3.752 1.00 0.00 O ATOM 237 CB PRO A 16 0.941 5.360 -2.868 1.00 0.00 C ATOM 238 CG PRO A 16 1.496 5.003 -1.535 1.00 0.00 C ATOM 239 CD PRO A 16 1.012 6.059 -0.582 1.00 0.00 C ATOM 0 HA PRO A 16 -0.656 6.835 -3.266 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.806 4.475 -3.489 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.610 6.030 -3.408 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.158 4.014 -1.225 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.585 4.973 -1.562 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.821 5.646 0.409 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.747 6.854 -0.460 1.00 0.00 H new ATOM 247 N CYS A 17 -1.838 4.309 -1.622 1.00 0.00 N ATOM 248 CA CYS A 17 -2.832 3.237 -1.673 1.00 0.00 C ATOM 249 C CYS A 17 -4.251 3.791 -1.713 1.00 0.00 C ATOM 250 O CYS A 17 -5.118 3.237 -2.388 1.00 0.00 O ATOM 251 CB CYS A 17 -2.675 2.288 -0.488 1.00 0.00 C ATOM 252 SG CYS A 17 -3.731 0.814 -0.575 1.00 0.00 S ATOM 0 H CYS A 17 -1.405 4.444 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.657 2.680 -2.594 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.634 1.973 -0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.901 2.830 0.430 1.00 0.00 H new ATOM 257 N LYS A 18 -4.499 4.892 -1.007 1.00 0.00 N ATOM 258 CA LYS A 18 -5.804 5.535 -1.070 1.00 0.00 C ATOM 259 C LYS A 18 -6.063 6.049 -2.486 1.00 0.00 C ATOM 260 O LYS A 18 -7.209 6.213 -2.904 1.00 0.00 O ATOM 261 CB LYS A 18 -5.892 6.690 -0.076 1.00 0.00 C ATOM 262 CG LYS A 18 -4.945 7.827 -0.399 1.00 0.00 C ATOM 263 CD LYS A 18 -5.240 9.063 0.432 1.00 0.00 C ATOM 264 CE LYS A 18 -4.270 10.185 0.111 1.00 0.00 C ATOM 265 NZ LYS A 18 -4.578 11.426 0.866 1.00 0.00 N ATOM 0 H LYS A 18 -3.824 5.350 -0.395 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.562 4.797 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.914 7.070 -0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.674 6.317 0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.919 7.506 -0.221 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.022 8.074 -1.458 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.261 9.396 0.243 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.176 8.816 1.492 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.255 9.863 0.343 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.301 10.395 -0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.890 12.165 0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.537 11.750 0.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.523 11.234 1.887 1.00 0.00 H new ATOM 279 N LYS A 19 -4.978 6.272 -3.225 1.00 0.00 N ATOM 280 CA LYS A 19 -5.059 6.753 -4.598 1.00 0.00 C ATOM 281 C LYS A 19 -5.302 5.577 -5.530 1.00 0.00 C ATOM 282 O LYS A 19 -5.664 5.744 -6.693 1.00 0.00 O ATOM 283 CB LYS A 19 -3.764 7.467 -4.994 1.00 0.00 C ATOM 284 CG LYS A 19 -3.407 8.644 -4.101 1.00 0.00 C ATOM 285 CD LYS A 19 -2.070 9.254 -4.501 1.00 0.00 C ATOM 286 CE LYS A 19 -1.662 10.382 -3.569 1.00 0.00 C ATOM 287 NZ LYS A 19 -2.562 11.558 -3.684 1.00 0.00 N ATOM 0 H LYS A 19 -4.026 6.125 -2.890 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.884 7.462 -4.676 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.945 6.748 -4.975 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.855 7.819 -6.022 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.188 9.401 -4.164 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.364 8.316 -3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.301 8.481 -4.494 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.134 9.631 -5.522 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.668 10.021 -2.540 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.640 10.686 -3.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.197 12.333 -3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.603 11.868 -4.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.516 11.298 -3.363 1.00 0.00 H new ATOM 301 N ALA A 20 -5.092 4.385 -4.996 1.00 0.00 N ATOM 302 CA ALA A 20 -5.332 3.153 -5.730 1.00 0.00 C ATOM 303 C ALA A 20 -6.784 2.735 -5.575 1.00 0.00 C ATOM 304 O ALA A 20 -7.278 1.864 -6.289 1.00 0.00 O ATOM 305 CB ALA A 20 -4.408 2.052 -5.226 1.00 0.00 C ATOM 0 H ALA A 20 -4.752 4.244 -4.045 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.124 3.323 -6.786 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.597 1.135 -5.783 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.370 2.355 -5.367 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.594 1.878 -4.166 1.00 0.00 H new ATOM 311 N GLY A 21 -7.468 3.379 -4.638 1.00 0.00 N ATOM 312 CA GLY A 21 -8.843 3.035 -4.351 1.00 0.00 C ATOM 313 C GLY A 21 -8.934 1.932 -3.324 1.00 0.00 C ATOM 314 O GLY A 21 -9.956 1.254 -3.212 1.00 0.00 O ATOM 0 H GLY A 21 -7.090 4.137 -4.070 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.372 3.916 -3.988 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.340 2.721 -5.269 1.00 0.00 H new ATOM 318 N MET A 22 -7.855 1.744 -2.576 1.00 0.00 N ATOM 319 CA MET A 22 -7.801 0.704 -1.566 1.00 0.00 C ATOM 320 C MET A 22 -7.654 1.334 -0.186 1.00 0.00 C ATOM 321 O MET A 22 -7.489 2.550 -0.076 1.00 0.00 O ATOM 322 CB MET A 22 -6.659 -0.272 -1.863 1.00 0.00 C ATOM 323 CG MET A 22 -6.662 -0.758 -3.307 1.00 0.00 C ATOM 324 SD MET A 22 -5.336 -1.921 -3.676 1.00 0.00 S ATOM 325 CE MET A 22 -5.553 -2.121 -5.439 1.00 0.00 C ATOM 0 H MET A 22 -7.004 2.302 -2.653 1.00 0.00 H new ATOM 0 HA MET A 22 -8.730 0.135 -1.584 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.707 0.213 -1.649 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.737 -1.130 -1.195 1.00 0.00 H new ATOM 0 HG2 MET A 22 -7.620 -1.232 -3.521 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.576 0.102 -3.972 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.804 -2.815 -5.821 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.549 -2.515 -5.641 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.438 -1.155 -5.932 1.00 0.00 H new ATOM 335 N ARG A 23 -7.719 0.530 0.861 1.00 0.00 N ATOM 336 CA ARG A 23 -7.794 1.069 2.211 1.00 0.00 C ATOM 337 C ARG A 23 -6.401 1.402 2.763 1.00 0.00 C ATOM 338 O ARG A 23 -6.014 2.572 2.815 1.00 0.00 O ATOM 339 CB ARG A 23 -8.542 0.086 3.111 1.00 0.00 C ATOM 340 CG ARG A 23 -9.071 0.703 4.388 1.00 0.00 C ATOM 341 CD ARG A 23 -10.415 0.103 4.774 1.00 0.00 C ATOM 342 NE ARG A 23 -10.400 -1.360 4.759 1.00 0.00 N ATOM 343 CZ ARG A 23 -10.717 -2.120 5.806 1.00 0.00 C ATOM 344 NH1 ARG A 23 -11.020 -1.568 6.975 1.00 0.00 N ATOM 345 NH2 ARG A 23 -10.725 -3.438 5.682 1.00 0.00 N ATOM 0 H ARG A 23 -7.722 -0.489 0.806 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.347 2.008 2.186 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.376 -0.340 2.553 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.875 -0.737 3.366 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.355 0.546 5.195 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.175 1.780 4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.692 0.450 5.769 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.181 0.462 4.087 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.130 -1.827 3.893 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.011 -0.553 7.077 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.261 -2.159 7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.489 -3.868 4.787 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.967 -4.024 6.481 1.00 0.00 H new ATOM 359 N PHE A 24 -5.646 0.385 3.167 1.00 0.00 N ATOM 360 CA PHE A 24 -4.286 0.596 3.661 1.00 0.00 C ATOM 361 C PHE A 24 -3.308 -0.225 2.840 1.00 0.00 C ATOM 362 O PHE A 24 -3.712 -0.977 1.961 1.00 0.00 O ATOM 363 CB PHE A 24 -4.125 0.195 5.136 1.00 0.00 C ATOM 364 CG PHE A 24 -5.401 -0.097 5.858 1.00 0.00 C ATOM 365 CD1 PHE A 24 -5.967 -1.346 5.754 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.028 0.861 6.637 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.135 -1.651 6.400 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.205 0.564 7.297 1.00 0.00 C ATOM 369 CZ PHE A 24 -7.760 -0.697 7.180 1.00 0.00 C ATOM 0 H PHE A 24 -5.949 -0.589 3.163 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.082 1.663 3.570 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.486 -0.687 5.189 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.605 0.997 5.660 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.481 -2.100 5.152 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.595 1.846 6.729 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.567 -2.636 6.300 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.690 1.315 7.903 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.678 -0.935 7.696 1.00 0.00 H new ATOM 379 N GLY A 25 -2.033 -0.098 3.159 1.00 0.00 N ATOM 380 CA GLY A 25 -1.006 -0.837 2.458 1.00 0.00 C ATOM 381 C GLY A 25 -0.027 -1.480 3.412 1.00 0.00 C ATOM 382 O GLY A 25 0.683 -0.785 4.145 1.00 0.00 O ATOM 0 H GLY A 25 -1.686 0.511 3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.469 -1.606 1.840 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.471 -0.167 1.785 1.00 0.00 H new ATOM 386 N LYS A 26 -0.004 -2.801 3.426 1.00 0.00 N ATOM 387 CA LYS A 26 0.898 -3.543 4.291 1.00 0.00 C ATOM 388 C LYS A 26 2.202 -3.829 3.562 1.00 0.00 C ATOM 389 O LYS A 26 2.291 -3.685 2.341 1.00 0.00 O ATOM 390 CB LYS A 26 0.258 -4.861 4.743 1.00 0.00 C ATOM 391 CG LYS A 26 0.321 -5.973 3.703 1.00 0.00 C ATOM 392 CD LYS A 26 -0.333 -7.253 4.203 1.00 0.00 C ATOM 393 CE LYS A 26 0.375 -7.824 5.426 1.00 0.00 C ATOM 394 NZ LYS A 26 1.765 -8.266 5.124 1.00 0.00 N ATOM 0 H LYS A 26 -0.604 -3.386 2.844 1.00 0.00 H new ATOM 0 HA LYS A 26 1.102 -2.936 5.173 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.754 -5.200 5.652 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.785 -4.677 4.999 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.175 -5.645 2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.362 -6.173 3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.376 -7.053 4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.331 -7.995 3.405 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.399 -7.070 6.213 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.196 -8.669 5.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.192 -8.677 5.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.746 -8.980 4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.329 -7.449 4.814 1.00 0.00 H new ATOM 408 N CYS A 27 3.203 -4.254 4.304 1.00 0.00 N ATOM 409 CA CYS A 27 4.475 -4.607 3.718 1.00 0.00 C ATOM 410 C CYS A 27 4.410 -6.018 3.155 1.00 0.00 C ATOM 411 O CYS A 27 3.864 -6.924 3.791 1.00 0.00 O ATOM 412 CB CYS A 27 5.590 -4.513 4.757 1.00 0.00 C ATOM 413 SG CYS A 27 7.243 -4.893 4.094 1.00 0.00 S ATOM 0 H CYS A 27 3.158 -4.363 5.317 1.00 0.00 H new ATOM 0 HA CYS A 27 4.693 -3.907 2.912 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.599 -3.507 5.177 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.370 -5.198 5.576 1.00 0.00 H new ATOM 418 N ILE A 28 4.935 -6.196 1.954 1.00 0.00 N ATOM 419 CA ILE A 28 5.012 -7.508 1.341 1.00 0.00 C ATOM 420 C ILE A 28 6.470 -7.805 0.994 1.00 0.00 C ATOM 421 O ILE A 28 7.304 -6.907 1.101 1.00 0.00 O ATOM 422 CB ILE A 28 4.070 -7.607 0.108 1.00 0.00 C ATOM 423 CG1 ILE A 28 3.232 -8.883 0.190 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.832 -7.559 -1.211 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.283 -8.916 1.370 1.00 0.00 C ATOM 0 H ILE A 28 5.316 -5.442 1.383 1.00 0.00 H new ATOM 0 HA ILE A 28 4.665 -8.267 2.042 1.00 0.00 H new ATOM 0 HB ILE A 28 3.414 -6.737 0.130 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.657 -8.989 -0.730 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.900 -9.742 0.249 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.129 -7.632 -2.040 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.380 -6.619 -1.281 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.534 -8.392 -1.256 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.723 -9.851 1.361 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.852 -8.843 2.297 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.590 -8.078 1.303 1.00 0.00 H new ATOM 437 N ASN A 29 6.750 -9.036 0.545 1.00 0.00 N ATOM 438 CA ASN A 29 8.123 -9.573 0.433 1.00 0.00 C ATOM 439 C ASN A 29 9.152 -8.527 -0.005 1.00 0.00 C ATOM 440 O ASN A 29 10.238 -8.441 0.568 1.00 0.00 O ATOM 441 CB ASN A 29 8.151 -10.779 -0.521 1.00 0.00 C ATOM 442 CG ASN A 29 7.877 -10.423 -1.974 1.00 0.00 C ATOM 443 OD1 ASN A 29 8.794 -10.094 -2.727 1.00 0.00 O ATOM 444 ND2 ASN A 29 6.622 -10.507 -2.386 1.00 0.00 N ATOM 0 H ASN A 29 6.030 -9.694 0.247 1.00 0.00 H new ATOM 0 HA ASN A 29 8.411 -9.889 1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.126 -11.261 -0.453 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.412 -11.508 -0.190 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.389 -10.296 -3.356 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.888 -10.783 -1.733 1.00 0.00 H new ATOM 451 N GLY A 30 8.812 -7.733 -0.999 1.00 0.00 N ATOM 452 CA GLY A 30 9.652 -6.609 -1.364 1.00 0.00 C ATOM 453 C GLY A 30 8.834 -5.379 -1.694 1.00 0.00 C ATOM 454 O GLY A 30 9.369 -4.284 -1.880 1.00 0.00 O ATOM 0 H GLY A 30 7.970 -7.842 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.333 -6.383 -0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.266 -6.878 -2.223 1.00 0.00 H new ATOM 458 N LYS A 31 7.525 -5.552 -1.727 1.00 0.00 N ATOM 459 CA LYS A 31 6.637 -4.529 -2.259 1.00 0.00 C ATOM 460 C LYS A 31 5.624 -4.114 -1.213 1.00 0.00 C ATOM 461 O LYS A 31 5.772 -4.423 -0.031 1.00 0.00 O ATOM 462 CB LYS A 31 5.906 -5.046 -3.503 1.00 0.00 C ATOM 463 CG LYS A 31 6.827 -5.527 -4.614 1.00 0.00 C ATOM 464 CD LYS A 31 7.806 -4.444 -5.040 1.00 0.00 C ATOM 465 CE LYS A 31 8.612 -4.870 -6.256 1.00 0.00 C ATOM 466 NZ LYS A 31 7.757 -5.004 -7.464 1.00 0.00 N ATOM 0 H LYS A 31 7.051 -6.391 -1.392 1.00 0.00 H new ATOM 0 HA LYS A 31 7.241 -3.665 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.250 -5.866 -3.210 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.269 -4.252 -3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.379 -6.404 -4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.231 -5.837 -5.472 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.261 -3.528 -5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.482 -4.218 -4.215 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.398 -4.139 -6.446 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.104 -5.821 -6.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.357 -5.026 -8.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.208 -5.885 -7.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.107 -4.194 -7.521 1.00 0.00 H new ATOM 480 N CYS A 32 4.597 -3.418 -1.652 1.00 0.00 N ATOM 481 CA CYS A 32 3.510 -3.051 -0.779 1.00 0.00 C ATOM 482 C CYS A 32 2.213 -3.673 -1.275 1.00 0.00 C ATOM 483 O CYS A 32 1.844 -3.522 -2.444 1.00 0.00 O ATOM 484 CB CYS A 32 3.379 -1.534 -0.699 1.00 0.00 C ATOM 485 SG CYS A 32 2.271 -0.975 0.626 1.00 0.00 S ATOM 0 H CYS A 32 4.495 -3.095 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 32 3.720 -3.428 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.366 -1.099 -0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.011 -1.158 -1.653 1.00 0.00 H new ATOM 490 N ASP A 33 1.549 -4.396 -0.391 1.00 0.00 N ATOM 491 CA ASP A 33 0.279 -5.043 -0.718 1.00 0.00 C ATOM 492 C ASP A 33 -0.857 -4.384 0.045 1.00 0.00 C ATOM 493 O ASP A 33 -0.835 -4.313 1.274 1.00 0.00 O ATOM 494 CB ASP A 33 0.338 -6.533 -0.390 1.00 0.00 C ATOM 495 CG ASP A 33 -0.940 -7.280 -0.729 1.00 0.00 C ATOM 496 OD1 ASP A 33 -1.102 -7.708 -1.892 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.811 -7.405 0.158 1.00 0.00 O ATOM 0 H ASP A 33 1.866 -4.554 0.566 1.00 0.00 H new ATOM 0 HA ASP A 33 0.098 -4.930 -1.787 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.168 -6.984 -0.934 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.550 -6.655 0.672 1.00 0.00 H new ATOM 502 N CYS A 34 -1.849 -3.920 -0.682 1.00 0.00 N ATOM 503 CA CYS A 34 -2.924 -3.138 -0.089 1.00 0.00 C ATOM 504 C CYS A 34 -4.054 -4.001 0.438 1.00 0.00 C ATOM 505 O CYS A 34 -4.265 -5.130 -0.005 1.00 0.00 O ATOM 506 CB CYS A 34 -3.483 -2.141 -1.091 1.00 0.00 C ATOM 507 SG CYS A 34 -2.491 -0.630 -1.281 1.00 0.00 S ATOM 0 H CYS A 34 -1.938 -4.068 -1.687 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.484 -2.609 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.568 -2.629 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.491 -1.863 -0.784 1.00 0.00 H new ATOM 512 N THR A 35 -4.781 -3.447 1.390 1.00 0.00 N ATOM 513 CA THR A 35 -5.938 -4.097 1.947 1.00 0.00 C ATOM 514 C THR A 35 -7.182 -3.390 1.445 1.00 0.00 C ATOM 515 O THR A 35 -7.274 -2.165 1.521 1.00 0.00 O ATOM 516 CB THR A 35 -5.906 -4.035 3.476 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.721 -4.673 3.966 1.00 0.00 O ATOM 518 CG2 THR A 35 -7.138 -4.683 4.088 1.00 0.00 C ATOM 0 H THR A 35 -4.581 -2.533 1.795 1.00 0.00 H new ATOM 0 HA THR A 35 -5.943 -5.143 1.640 1.00 0.00 H new ATOM 0 HB THR A 35 -5.902 -2.985 3.769 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.706 -4.628 4.945 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.080 -4.620 5.175 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.032 -4.165 3.741 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.186 -5.730 3.787 1.00 0.00 H new ATOM 526 N PRO A 36 -8.137 -4.139 0.901 1.00 0.00 N ATOM 527 CA PRO A 36 -9.381 -3.570 0.403 1.00 0.00 C ATOM 528 C PRO A 36 -10.342 -3.209 1.538 1.00 0.00 C ATOM 529 O PRO A 36 -10.005 -3.328 2.720 1.00 0.00 O ATOM 530 CB PRO A 36 -9.940 -4.698 -0.455 1.00 0.00 C ATOM 531 CG PRO A 36 -9.452 -5.937 0.206 1.00 0.00 C ATOM 532 CD PRO A 36 -8.082 -5.604 0.721 1.00 0.00 C ATOM 0 HA PRO A 36 -9.235 -2.636 -0.140 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.029 -4.669 -0.491 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.585 -4.629 -1.483 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.115 -6.236 1.018 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.415 -6.769 -0.498 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.868 -6.117 1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.304 -5.894 0.014 1.00 0.00 H new ATOM 540 N LYS A 37 -11.528 -2.761 1.174 1.00 0.00 N ATOM 541 CA LYS A 37 -12.536 -2.365 2.147 1.00 0.00 C ATOM 542 C LYS A 37 -13.428 -3.549 2.518 1.00 0.00 C ATOM 543 O LYS A 37 -13.172 -4.175 3.566 1.00 0.00 O ATOM 544 CB LYS A 37 -13.368 -1.190 1.613 1.00 0.00 C ATOM 545 CG LYS A 37 -13.834 -1.364 0.176 1.00 0.00 C ATOM 546 CD LYS A 37 -14.574 -0.138 -0.326 1.00 0.00 C ATOM 547 CE LYS A 37 -14.874 -0.245 -1.810 1.00 0.00 C ATOM 548 NZ LYS A 37 -13.632 -0.379 -2.616 1.00 0.00 N ATOM 549 OXT LYS A 37 -14.369 -3.864 1.762 1.00 0.00 O ATOM 0 H LYS A 37 -11.822 -2.660 0.202 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.028 -2.035 3.053 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.240 -1.055 2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.776 -0.277 1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.974 -1.558 -0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.485 -2.236 0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -15.505 -0.020 0.228 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.976 0.753 -0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.518 -1.106 -1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.424 0.638 -2.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.828 -0.113 -3.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.897 0.247 -2.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.301 -1.364 -2.582 1.00 0.00 H new