USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 hydrogens (2 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 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= -0.214 USER MOD Single : A 1 VAL N :NH3+ 142:sc= -0.388 (180deg=-0.91) USER MOD Single : A 4 ASN : amide:sc= -0.316 X(o=-0.32,f=-0.32) 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 9 HIS : no HD1:sc= -0.0703 X(o=-0.07,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00996 USER MOD Single : A 12 GLN : amide:sc= -0.0168 K(o=-0.017,f=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ 157:sc= -0.0466 (180deg=-0.54) USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= 1.18 (180deg=0.859) USER MOD Single : A 22 MET CE :methyl -134:sc= -0.377 (180deg=-2.49!) USER MOD Single : A 29 ASN : amide:sc= -0.599 K(o=-0.6,f=-2.5!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -129:sc= -1.28 (180deg=-3.03!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.236 -0.915 1.679 1.00 0.00 N ATOM 2 CA VAL A 1 1.973 -1.965 0.654 1.00 0.00 C ATOM 3 C VAL A 1 3.138 -2.080 -0.340 1.00 0.00 C ATOM 4 O VAL A 1 3.063 -1.728 -1.502 1.00 0.00 O ATOM 5 CB VAL A 1 0.666 -1.651 -0.117 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.547 -1.847 0.814 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.635 -0.198 -0.672 1.00 0.00 C ATOM 0 H1 VAL A 1 1.353 -0.409 1.892 1.00 0.00 H new ATOM 0 H2 VAL A 1 2.598 -1.360 2.547 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.941 -0.243 1.314 1.00 0.00 H new ATOM 0 HA VAL A 1 1.868 -2.916 1.176 1.00 0.00 H new ATOM 0 HB VAL A 1 0.624 -2.337 -0.963 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.464 -1.625 0.268 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -0.574 -2.879 1.164 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -0.462 -1.176 1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -0.302 -0.031 -1.203 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.715 0.509 0.154 1.00 0.00 H new ATOM 0 HG23 VAL A 1 1.471 -0.052 -1.356 1.00 0.00 H new ATOM 19 N GLY A 2 4.199 -2.599 0.205 1.00 0.00 N ATOM 20 CA GLY A 2 5.462 -2.839 -0.471 1.00 0.00 C ATOM 21 C GLY A 2 6.640 -2.189 0.217 1.00 0.00 C ATOM 22 O GLY A 2 6.477 -1.483 1.195 1.00 0.00 O ATOM 0 H GLY A 2 4.218 -2.885 1.184 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.634 -3.913 -0.534 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.396 -2.466 -1.493 1.00 0.00 H new ATOM 26 N ILE A 3 7.800 -2.457 -0.324 1.00 0.00 N ATOM 27 CA ILE A 3 9.042 -1.898 0.237 1.00 0.00 C ATOM 28 C ILE A 3 9.717 -1.085 -0.875 1.00 0.00 C ATOM 29 O ILE A 3 9.268 -0.010 -1.219 1.00 0.00 O ATOM 30 CB ILE A 3 9.876 -3.143 0.765 1.00 0.00 C ATOM 31 CG1 ILE A 3 9.940 -4.293 -0.301 1.00 0.00 C ATOM 32 CG2 ILE A 3 9.124 -3.734 1.971 1.00 0.00 C ATOM 33 CD1 ILE A 3 10.767 -5.480 0.217 1.00 0.00 C ATOM 0 H ILE A 3 7.930 -3.050 -1.144 1.00 0.00 H new ATOM 0 HA ILE A 3 8.910 -1.213 1.074 1.00 0.00 H new ATOM 0 HB ILE A 3 10.883 -2.798 1.001 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.931 -4.626 -0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.380 -3.914 -1.224 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.673 -4.593 2.357 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.037 -2.978 2.752 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.128 -4.050 1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.795 -6.262 -0.541 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.782 -5.149 0.434 1.00 0.00 H new ATOM 0 HD13 ILE A 3 10.311 -5.872 1.126 1.00 0.00 H new ATOM 45 N ASN A 4 10.767 -1.653 -1.388 1.00 0.00 N ATOM 46 CA ASN A 4 11.609 -1.086 -2.474 1.00 0.00 C ATOM 47 C ASN A 4 12.685 -2.140 -2.839 1.00 0.00 C ATOM 48 O ASN A 4 13.814 -1.795 -3.132 1.00 0.00 O ATOM 49 CB ASN A 4 12.224 0.154 -1.910 1.00 0.00 C ATOM 50 CG ASN A 4 13.004 0.944 -2.970 1.00 0.00 C ATOM 51 OD1 ASN A 4 12.458 1.394 -3.958 1.00 0.00 O ATOM 52 ND2 ASN A 4 14.284 1.132 -2.802 1.00 0.00 N ATOM 0 H ASN A 4 11.099 -2.563 -1.069 1.00 0.00 H new ATOM 0 HA ASN A 4 11.050 -0.846 -3.378 1.00 0.00 H new ATOM 0 HB2 ASN A 4 11.443 0.787 -1.489 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.893 -0.113 -1.092 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.818 1.653 -3.497 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.750 0.758 -1.976 1.00 0.00 H new ATOM 59 N VAL A 5 12.308 -3.394 -2.814 1.00 0.00 N ATOM 60 CA VAL A 5 13.263 -4.497 -3.142 1.00 0.00 C ATOM 61 C VAL A 5 12.639 -5.342 -4.243 1.00 0.00 C ATOM 62 O VAL A 5 11.444 -5.283 -4.462 1.00 0.00 O ATOM 63 CB VAL A 5 13.510 -5.345 -1.858 1.00 0.00 C ATOM 64 CG1 VAL A 5 14.552 -6.458 -2.111 1.00 0.00 C ATOM 65 CG2 VAL A 5 14.020 -4.427 -0.725 1.00 0.00 C ATOM 0 H VAL A 5 11.366 -3.704 -2.577 1.00 0.00 H new ATOM 0 HA VAL A 5 14.221 -4.108 -3.486 1.00 0.00 H new ATOM 0 HB VAL A 5 12.567 -5.811 -1.574 1.00 0.00 H new ATOM 0 HG11 VAL A 5 14.702 -7.031 -1.196 1.00 0.00 H new ATOM 0 HG12 VAL A 5 14.193 -7.120 -2.899 1.00 0.00 H new ATOM 0 HG13 VAL A 5 15.497 -6.009 -2.416 1.00 0.00 H new ATOM 0 HG21 VAL A 5 14.193 -5.020 0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 5 14.952 -3.953 -1.032 1.00 0.00 H new ATOM 0 HG23 VAL A 5 13.275 -3.659 -0.515 1.00 0.00 H new ATOM 75 N LYS A 6 13.479 -6.111 -4.886 1.00 0.00 N ATOM 76 CA LYS A 6 13.048 -6.992 -5.984 1.00 0.00 C ATOM 77 C LYS A 6 12.886 -8.418 -5.449 1.00 0.00 C ATOM 78 O LYS A 6 13.709 -8.931 -4.716 1.00 0.00 O ATOM 79 CB LYS A 6 14.133 -6.874 -7.046 1.00 0.00 C ATOM 80 CG LYS A 6 13.970 -7.894 -8.180 1.00 0.00 C ATOM 81 CD LYS A 6 15.242 -7.842 -9.038 1.00 0.00 C ATOM 82 CE LYS A 6 15.293 -6.549 -9.881 1.00 0.00 C ATOM 83 NZ LYS A 6 16.519 -6.548 -10.728 1.00 0.00 N ATOM 0 H LYS A 6 14.477 -6.157 -4.679 1.00 0.00 H new ATOM 0 HA LYS A 6 12.083 -6.718 -6.411 1.00 0.00 H new ATOM 0 HB2 LYS A 6 14.117 -5.868 -7.464 1.00 0.00 H new ATOM 0 HB3 LYS A 6 15.108 -7.010 -6.579 1.00 0.00 H new ATOM 0 HG2 LYS A 6 13.822 -8.895 -7.776 1.00 0.00 H new ATOM 0 HG3 LYS A 6 13.092 -7.660 -8.782 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.120 -7.895 -8.395 1.00 0.00 H new ATOM 0 HD3 LYS A 6 15.276 -8.710 -9.696 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.405 -6.478 -10.510 1.00 0.00 H new ATOM 0 HE3 LYS A 6 15.291 -5.677 -9.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 16.549 -5.676 -11.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 17.361 -6.596 -10.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 16.503 -7.372 -11.362 1.00 0.00 H new ATOM 97 N CYS A 7 11.792 -8.989 -5.868 1.00 0.00 N ATOM 98 CA CYS A 7 11.403 -10.376 -5.489 1.00 0.00 C ATOM 99 C CYS A 7 11.277 -11.290 -6.693 1.00 0.00 C ATOM 100 O CYS A 7 11.263 -10.887 -7.839 1.00 0.00 O ATOM 101 CB CYS A 7 10.072 -10.308 -4.767 1.00 0.00 C ATOM 102 SG CYS A 7 8.864 -9.216 -5.554 1.00 0.00 S ATOM 0 H CYS A 7 11.123 -8.529 -6.485 1.00 0.00 H new ATOM 0 HA CYS A 7 12.183 -10.792 -4.852 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.652 -11.312 -4.704 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.241 -9.969 -3.745 1.00 0.00 H new ATOM 107 N LYS A 8 11.190 -12.528 -6.305 1.00 0.00 N ATOM 108 CA LYS A 8 11.047 -13.681 -7.232 1.00 0.00 C ATOM 109 C LYS A 8 9.733 -14.364 -6.833 1.00 0.00 C ATOM 110 O LYS A 8 8.940 -14.735 -7.676 1.00 0.00 O ATOM 111 CB LYS A 8 12.236 -14.639 -7.038 1.00 0.00 C ATOM 112 CG LYS A 8 13.561 -13.887 -7.296 1.00 0.00 C ATOM 113 CD LYS A 8 14.744 -14.847 -7.072 1.00 0.00 C ATOM 114 CE LYS A 8 16.063 -14.090 -7.307 1.00 0.00 C ATOM 115 NZ LYS A 8 17.219 -15.005 -7.090 1.00 0.00 N ATOM 0 H LYS A 8 11.214 -12.801 -5.323 1.00 0.00 H new ATOM 0 HA LYS A 8 11.035 -13.378 -8.279 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.228 -15.043 -6.026 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.148 -15.485 -7.720 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.580 -13.500 -8.315 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.642 -13.030 -6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.716 -15.247 -6.058 1.00 0.00 H new ATOM 0 HD3 LYS A 8 14.672 -15.696 -7.752 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.088 -13.692 -8.322 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.130 -13.239 -6.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 18.107 -14.487 -7.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.199 -15.364 -6.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 17.159 -15.803 -7.754 1.00 0.00 H new ATOM 129 N HIS A 9 9.567 -14.490 -5.537 1.00 0.00 N ATOM 130 CA HIS A 9 8.357 -15.134 -4.930 1.00 0.00 C ATOM 131 C HIS A 9 7.676 -14.183 -3.945 1.00 0.00 C ATOM 132 O HIS A 9 8.138 -13.088 -3.686 1.00 0.00 O ATOM 133 CB HIS A 9 8.795 -16.415 -4.189 1.00 0.00 C ATOM 134 CG HIS A 9 9.391 -17.461 -5.144 1.00 0.00 C ATOM 135 ND1 HIS A 9 10.172 -18.419 -4.768 1.00 0.00 N ATOM 136 CD2 HIS A 9 9.264 -17.649 -6.511 1.00 0.00 C ATOM 137 CE1 HIS A 9 10.507 -19.141 -5.790 1.00 0.00 C ATOM 138 NE2 HIS A 9 9.964 -18.697 -6.896 1.00 0.00 N ATOM 0 H HIS A 9 10.246 -14.161 -4.851 1.00 0.00 H new ATOM 0 HA HIS A 9 7.647 -15.377 -5.721 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.532 -16.159 -3.428 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.938 -16.845 -3.671 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.675 -17.025 -7.167 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.155 -20.004 -5.737 1.00 0.00 H new ATOM 0 HE2 HIS A 9 10.061 -19.075 -7.838 1.00 0.00 H new ATOM 146 N SER A 10 6.579 -14.671 -3.423 1.00 0.00 N ATOM 147 CA SER A 10 5.767 -13.910 -2.435 1.00 0.00 C ATOM 148 C SER A 10 6.285 -14.228 -1.009 1.00 0.00 C ATOM 149 O SER A 10 5.568 -14.153 -0.029 1.00 0.00 O ATOM 150 CB SER A 10 4.289 -14.334 -2.598 1.00 0.00 C ATOM 151 OG SER A 10 4.272 -15.742 -2.395 1.00 0.00 O ATOM 0 H SER A 10 6.205 -15.593 -3.650 1.00 0.00 H new ATOM 0 HA SER A 10 5.850 -12.835 -2.598 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.653 -13.826 -1.874 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.914 -14.076 -3.588 1.00 0.00 H new ATOM 0 HG SER A 10 3.354 -16.074 -2.484 1.00 0.00 H new ATOM 157 N GLY A 11 7.547 -14.574 -0.982 1.00 0.00 N ATOM 158 CA GLY A 11 8.308 -14.929 0.253 1.00 0.00 C ATOM 159 C GLY A 11 9.439 -13.901 0.253 1.00 0.00 C ATOM 160 O GLY A 11 9.693 -13.225 1.229 1.00 0.00 O ATOM 0 H GLY A 11 8.116 -14.627 -1.827 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.689 -14.851 1.147 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.688 -15.950 0.216 1.00 0.00 H new ATOM 164 N GLN A 12 10.077 -13.847 -0.892 1.00 0.00 N ATOM 165 CA GLN A 12 11.214 -12.936 -1.199 1.00 0.00 C ATOM 166 C GLN A 12 10.845 -11.493 -0.797 1.00 0.00 C ATOM 167 O GLN A 12 11.691 -10.658 -0.540 1.00 0.00 O ATOM 168 CB GLN A 12 11.458 -13.080 -2.706 1.00 0.00 C ATOM 169 CG GLN A 12 12.887 -13.490 -3.011 1.00 0.00 C ATOM 170 CD GLN A 12 13.843 -12.308 -2.798 1.00 0.00 C ATOM 171 OE1 GLN A 12 14.039 -11.830 -1.698 1.00 0.00 O ATOM 172 NE2 GLN A 12 14.458 -11.806 -3.835 1.00 0.00 N ATOM 0 H GLN A 12 9.829 -14.447 -1.679 1.00 0.00 H new ATOM 0 HA GLN A 12 12.120 -13.182 -0.645 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.772 -13.822 -3.116 1.00 0.00 H new ATOM 0 HB3 GLN A 12 11.238 -12.134 -3.201 1.00 0.00 H new ATOM 0 HG2 GLN A 12 13.178 -14.321 -2.368 1.00 0.00 H new ATOM 0 HG3 GLN A 12 12.959 -13.842 -4.040 1.00 0.00 H new ATOM 0 HE21 GLN A 12 14.300 -12.201 -4.762 1.00 0.00 H new ATOM 0 HE22 GLN A 12 15.097 -11.019 -3.718 1.00 0.00 H new ATOM 181 N CYS A 13 9.554 -11.293 -0.772 1.00 0.00 N ATOM 182 CA CYS A 13 8.919 -9.991 -0.423 1.00 0.00 C ATOM 183 C CYS A 13 8.441 -9.963 1.042 1.00 0.00 C ATOM 184 O CYS A 13 8.615 -8.982 1.733 1.00 0.00 O ATOM 185 CB CYS A 13 7.772 -9.819 -1.394 1.00 0.00 C ATOM 186 SG CYS A 13 6.705 -8.389 -1.160 1.00 0.00 S ATOM 0 H CYS A 13 8.878 -12.025 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 13 9.630 -9.169 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.186 -9.770 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.152 -10.714 -1.347 1.00 0.00 H new ATOM 191 N LEU A 14 7.840 -11.043 1.459 1.00 0.00 N ATOM 192 CA LEU A 14 7.311 -11.219 2.849 1.00 0.00 C ATOM 193 C LEU A 14 8.385 -10.983 3.906 1.00 0.00 C ATOM 194 O LEU A 14 8.138 -10.290 4.873 1.00 0.00 O ATOM 195 CB LEU A 14 6.729 -12.654 2.937 1.00 0.00 C ATOM 196 CG LEU A 14 6.115 -12.961 4.339 1.00 0.00 C ATOM 197 CD1 LEU A 14 5.008 -14.025 4.171 1.00 0.00 C ATOM 198 CD2 LEU A 14 7.179 -13.563 5.293 1.00 0.00 C ATOM 0 H LEU A 14 7.685 -11.855 0.862 1.00 0.00 H new ATOM 0 HA LEU A 14 6.537 -10.478 3.051 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.963 -12.780 2.172 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.516 -13.377 2.722 1.00 0.00 H new ATOM 0 HG LEU A 14 5.731 -12.029 4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.569 -14.250 5.143 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.235 -13.644 3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.437 -14.933 3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.724 -13.767 6.262 1.00 0.00 H new ATOM 0 HD22 LEU A 14 7.564 -14.491 4.870 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.998 -12.854 5.418 1.00 0.00 H new ATOM 210 N LYS A 15 9.539 -11.561 3.693 1.00 0.00 N ATOM 211 CA LYS A 15 10.659 -11.414 4.640 1.00 0.00 C ATOM 212 C LYS A 15 11.010 -9.936 4.873 1.00 0.00 C ATOM 213 O LYS A 15 10.905 -9.485 5.994 1.00 0.00 O ATOM 214 CB LYS A 15 11.823 -12.230 4.045 1.00 0.00 C ATOM 215 CG LYS A 15 11.822 -13.675 4.604 1.00 0.00 C ATOM 216 CD LYS A 15 10.593 -14.465 4.090 1.00 0.00 C ATOM 217 CE LYS A 15 10.521 -15.833 4.787 1.00 0.00 C ATOM 218 NZ LYS A 15 10.295 -15.655 6.251 1.00 0.00 N ATOM 0 H LYS A 15 9.746 -12.140 2.880 1.00 0.00 H new ATOM 0 HA LYS A 15 10.406 -11.790 5.631 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.738 -12.255 2.959 1.00 0.00 H new ATOM 0 HB3 LYS A 15 12.771 -11.745 4.279 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.738 -14.185 4.306 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.812 -13.648 5.694 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.681 -13.901 4.283 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.662 -14.600 3.011 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.714 -16.426 4.357 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.446 -16.384 4.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.869 -16.519 6.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.203 -15.471 6.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.655 -14.851 6.408 1.00 0.00 H new ATOM 232 N PRO A 16 11.399 -9.202 3.856 1.00 0.00 N ATOM 233 CA PRO A 16 11.792 -7.776 4.033 1.00 0.00 C ATOM 234 C PRO A 16 10.583 -6.952 4.454 1.00 0.00 C ATOM 235 O PRO A 16 10.737 -6.009 5.204 1.00 0.00 O ATOM 236 CB PRO A 16 12.394 -7.399 2.674 1.00 0.00 C ATOM 237 CG PRO A 16 11.618 -8.301 1.683 1.00 0.00 C ATOM 238 CD PRO A 16 11.488 -9.639 2.429 1.00 0.00 C ATOM 0 HA PRO A 16 12.516 -7.591 4.826 1.00 0.00 H new ATOM 0 HB2 PRO A 16 12.254 -6.341 2.451 1.00 0.00 H new ATOM 0 HB3 PRO A 16 13.466 -7.593 2.640 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.642 -7.882 1.441 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.157 -8.418 0.743 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.603 -10.194 2.118 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.347 -10.287 2.255 1.00 0.00 H new ATOM 246 N CYS A 17 9.419 -7.316 3.977 1.00 0.00 N ATOM 247 CA CYS A 17 8.200 -6.575 4.339 1.00 0.00 C ATOM 248 C CYS A 17 8.015 -6.594 5.858 1.00 0.00 C ATOM 249 O CYS A 17 8.063 -5.551 6.486 1.00 0.00 O ATOM 250 CB CYS A 17 7.026 -7.243 3.638 1.00 0.00 C ATOM 251 SG CYS A 17 6.697 -6.812 1.914 1.00 0.00 S ATOM 0 H CYS A 17 9.273 -8.105 3.347 1.00 0.00 H new ATOM 0 HA CYS A 17 8.270 -5.533 4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.179 -8.321 3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.127 -7.022 4.213 1.00 0.00 H new ATOM 256 N LYS A 18 7.818 -7.771 6.406 1.00 0.00 N ATOM 257 CA LYS A 18 7.623 -7.867 7.874 1.00 0.00 C ATOM 258 C LYS A 18 8.843 -7.293 8.582 1.00 0.00 C ATOM 259 O LYS A 18 8.667 -6.500 9.486 1.00 0.00 O ATOM 260 CB LYS A 18 7.369 -9.362 8.269 1.00 0.00 C ATOM 261 CG LYS A 18 8.575 -10.303 8.094 1.00 0.00 C ATOM 262 CD LYS A 18 8.112 -11.739 8.441 1.00 0.00 C ATOM 263 CE LYS A 18 9.263 -12.752 8.281 1.00 0.00 C ATOM 264 NZ LYS A 18 10.387 -12.425 9.204 1.00 0.00 N ATOM 0 H LYS A 18 7.785 -8.656 5.900 1.00 0.00 H new ATOM 0 HA LYS A 18 6.752 -7.288 8.182 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.051 -9.396 9.311 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.542 -9.743 7.670 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.948 -10.259 7.071 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.394 -9.998 8.745 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.740 -11.766 9.465 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.282 -12.023 7.793 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.899 -13.759 8.486 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.619 -12.746 7.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.057 -13.220 9.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.876 -11.572 8.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.013 -12.254 10.159 1.00 0.00 H new ATOM 278 N ASP A 19 10.011 -7.702 8.136 1.00 0.00 N ATOM 279 CA ASP A 19 11.300 -7.214 8.738 1.00 0.00 C ATOM 280 C ASP A 19 11.430 -5.688 8.640 1.00 0.00 C ATOM 281 O ASP A 19 12.158 -5.092 9.410 1.00 0.00 O ATOM 282 CB ASP A 19 12.507 -7.864 8.021 1.00 0.00 C ATOM 283 CG ASP A 19 12.725 -9.309 8.517 1.00 0.00 C ATOM 284 OD1 ASP A 19 11.798 -10.094 8.414 1.00 0.00 O ATOM 285 OD2 ASP A 19 13.826 -9.555 8.981 1.00 0.00 O ATOM 0 H ASP A 19 10.128 -8.364 7.368 1.00 0.00 H new ATOM 0 HA ASP A 19 11.291 -7.497 9.790 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.338 -7.866 6.944 1.00 0.00 H new ATOM 0 HB3 ASP A 19 13.405 -7.273 8.202 1.00 0.00 H new ATOM 290 N ALA A 20 10.722 -5.104 7.702 1.00 0.00 N ATOM 291 CA ALA A 20 10.780 -3.611 7.534 1.00 0.00 C ATOM 292 C ALA A 20 9.574 -2.938 8.230 1.00 0.00 C ATOM 293 O ALA A 20 9.480 -1.726 8.250 1.00 0.00 O ATOM 294 CB ALA A 20 10.760 -3.265 6.038 1.00 0.00 C ATOM 0 H ALA A 20 10.109 -5.591 7.048 1.00 0.00 H new ATOM 0 HA ALA A 20 11.699 -3.243 7.990 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.802 -2.183 5.914 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.621 -3.720 5.548 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.843 -3.646 5.589 1.00 0.00 H new ATOM 300 N GLY A 21 8.693 -3.746 8.774 1.00 0.00 N ATOM 301 CA GLY A 21 7.488 -3.271 9.494 1.00 0.00 C ATOM 302 C GLY A 21 6.131 -3.603 8.872 1.00 0.00 C ATOM 303 O GLY A 21 5.232 -2.786 8.920 1.00 0.00 O ATOM 0 H GLY A 21 8.774 -4.762 8.740 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.510 -3.687 10.501 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.559 -2.188 9.595 1.00 0.00 H new ATOM 307 N MET A 22 6.006 -4.779 8.312 1.00 0.00 N ATOM 308 CA MET A 22 4.736 -5.210 7.680 1.00 0.00 C ATOM 309 C MET A 22 4.318 -6.560 8.285 1.00 0.00 C ATOM 310 O MET A 22 4.802 -6.955 9.330 1.00 0.00 O ATOM 311 CB MET A 22 5.006 -5.337 6.213 1.00 0.00 C ATOM 312 CG MET A 22 5.493 -4.022 5.558 1.00 0.00 C ATOM 313 SD MET A 22 4.423 -2.562 5.643 1.00 0.00 S ATOM 314 CE MET A 22 5.592 -1.342 6.298 1.00 0.00 C ATOM 0 H MET A 22 6.754 -5.471 8.269 1.00 0.00 H new ATOM 0 HA MET A 22 3.927 -4.499 7.849 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.757 -6.112 6.056 1.00 0.00 H new ATOM 0 HB3 MET A 22 4.096 -5.668 5.712 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.448 -3.759 6.013 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.688 -4.229 4.506 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.120 -0.783 7.106 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.476 -1.853 6.679 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.884 -0.655 5.504 1.00 0.00 H new ATOM 324 N ARG A 23 3.418 -7.215 7.597 1.00 0.00 N ATOM 325 CA ARG A 23 2.908 -8.537 8.023 1.00 0.00 C ATOM 326 C ARG A 23 3.343 -9.555 6.966 1.00 0.00 C ATOM 327 O ARG A 23 4.097 -10.453 7.289 1.00 0.00 O ATOM 328 CB ARG A 23 1.374 -8.502 8.144 1.00 0.00 C ATOM 329 CG ARG A 23 1.015 -7.689 9.406 1.00 0.00 C ATOM 330 CD ARG A 23 -0.498 -7.699 9.638 1.00 0.00 C ATOM 331 NE ARG A 23 -1.143 -7.003 8.489 1.00 0.00 N ATOM 332 CZ ARG A 23 -2.118 -7.571 7.833 1.00 0.00 C ATOM 333 NH1 ARG A 23 -1.859 -8.606 7.083 1.00 0.00 N ATOM 334 NH2 ARG A 23 -3.320 -7.080 7.954 1.00 0.00 N ATOM 0 H ARG A 23 3.007 -6.869 6.730 1.00 0.00 H new ATOM 0 HA ARG A 23 3.307 -8.810 9.000 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.932 -8.046 7.258 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.974 -9.513 8.215 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.525 -8.109 10.273 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.365 -6.663 9.296 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.865 -8.722 9.719 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.744 -7.198 10.574 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.820 -6.076 8.213 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.905 -8.961 7.015 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.610 -9.061 6.564 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.482 -6.269 8.551 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.098 -7.507 7.451 1.00 0.00 H new ATOM 348 N PHE A 24 2.872 -9.404 5.747 1.00 0.00 N ATOM 349 CA PHE A 24 3.276 -10.373 4.674 1.00 0.00 C ATOM 350 C PHE A 24 3.805 -9.637 3.438 1.00 0.00 C ATOM 351 O PHE A 24 3.851 -8.420 3.391 1.00 0.00 O ATOM 352 CB PHE A 24 2.092 -11.249 4.232 1.00 0.00 C ATOM 353 CG PHE A 24 1.229 -11.644 5.445 1.00 0.00 C ATOM 354 CD1 PHE A 24 1.765 -12.418 6.460 1.00 0.00 C ATOM 355 CD2 PHE A 24 -0.083 -11.229 5.545 1.00 0.00 C ATOM 356 CE1 PHE A 24 1.001 -12.768 7.552 1.00 0.00 C ATOM 357 CE2 PHE A 24 -0.849 -11.578 6.637 1.00 0.00 C ATOM 358 CZ PHE A 24 -0.307 -12.349 7.642 1.00 0.00 C ATOM 0 H PHE A 24 2.235 -8.664 5.452 1.00 0.00 H new ATOM 0 HA PHE A 24 4.059 -11.000 5.101 1.00 0.00 H new ATOM 0 HB2 PHE A 24 1.484 -10.709 3.506 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.462 -12.145 3.734 1.00 0.00 H new ATOM 0 HD1 PHE A 24 2.791 -12.750 6.395 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.514 -10.625 4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.429 -13.372 8.338 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.875 -11.247 6.705 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.906 -12.624 8.497 1.00 0.00 H new ATOM 368 N GLY A 25 4.165 -10.454 2.481 1.00 0.00 N ATOM 369 CA GLY A 25 4.720 -10.032 1.185 1.00 0.00 C ATOM 370 C GLY A 25 4.182 -10.783 -0.021 1.00 0.00 C ATOM 371 O GLY A 25 3.784 -11.928 0.084 1.00 0.00 O ATOM 0 H GLY A 25 4.084 -11.467 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.520 -8.969 1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.803 -10.152 1.215 1.00 0.00 H new ATOM 375 N LYS A 26 4.191 -10.101 -1.137 1.00 0.00 N ATOM 376 CA LYS A 26 3.707 -10.698 -2.407 1.00 0.00 C ATOM 377 C LYS A 26 4.545 -10.002 -3.479 1.00 0.00 C ATOM 378 O LYS A 26 4.899 -8.849 -3.312 1.00 0.00 O ATOM 379 CB LYS A 26 2.184 -10.407 -2.552 1.00 0.00 C ATOM 380 CG LYS A 26 1.907 -8.897 -2.731 1.00 0.00 C ATOM 381 CD LYS A 26 0.405 -8.571 -2.595 1.00 0.00 C ATOM 382 CE LYS A 26 -0.021 -8.682 -1.119 1.00 0.00 C ATOM 383 NZ LYS A 26 -1.451 -8.295 -0.967 1.00 0.00 N ATOM 0 H LYS A 26 4.520 -9.139 -1.218 1.00 0.00 H new ATOM 0 HA LYS A 26 3.814 -11.781 -2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.789 -10.954 -3.408 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.658 -10.772 -1.670 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.470 -8.333 -1.987 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.262 -8.576 -3.710 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.207 -7.565 -2.966 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.182 -9.257 -3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.127 -9.703 -0.766 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.605 -8.037 -0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.728 -8.374 0.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.581 -7.314 -1.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.045 -8.927 -1.541 1.00 0.00 H new ATOM 397 N CYS A 27 4.837 -10.695 -4.547 1.00 0.00 N ATOM 398 CA CYS A 27 5.655 -10.035 -5.608 1.00 0.00 C ATOM 399 C CYS A 27 4.676 -9.583 -6.685 1.00 0.00 C ATOM 400 O CYS A 27 3.735 -10.291 -6.989 1.00 0.00 O ATOM 401 CB CYS A 27 6.655 -11.050 -6.157 1.00 0.00 C ATOM 402 SG CYS A 27 8.049 -10.315 -7.039 1.00 0.00 S ATOM 0 H CYS A 27 4.556 -11.658 -4.729 1.00 0.00 H new ATOM 0 HA CYS A 27 6.219 -9.181 -5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.038 -11.649 -5.331 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.133 -11.731 -6.829 1.00 0.00 H new ATOM 407 N ILE A 28 4.930 -8.416 -7.226 1.00 0.00 N ATOM 408 CA ILE A 28 4.009 -7.888 -8.291 1.00 0.00 C ATOM 409 C ILE A 28 4.612 -7.790 -9.694 1.00 0.00 C ATOM 410 O ILE A 28 4.389 -8.642 -10.530 1.00 0.00 O ATOM 411 CB ILE A 28 3.500 -6.486 -7.798 1.00 0.00 C ATOM 412 CG1 ILE A 28 2.772 -6.601 -6.423 1.00 0.00 C ATOM 413 CG2 ILE A 28 2.569 -5.812 -8.841 1.00 0.00 C ATOM 414 CD1 ILE A 28 1.515 -7.498 -6.475 1.00 0.00 C ATOM 0 H ILE A 28 5.717 -7.814 -6.985 1.00 0.00 H new ATOM 0 HA ILE A 28 3.199 -8.607 -8.416 1.00 0.00 H new ATOM 0 HB ILE A 28 4.380 -5.855 -7.674 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.466 -7.001 -5.684 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.486 -5.605 -6.086 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.238 -4.845 -8.462 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.112 -5.670 -9.775 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.702 -6.448 -9.019 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.055 -7.537 -5.488 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.804 -7.086 -7.191 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.799 -8.504 -6.783 1.00 0.00 H new ATOM 426 N ASN A 29 5.358 -6.743 -9.888 1.00 0.00 N ATOM 427 CA ASN A 29 6.029 -6.468 -11.197 1.00 0.00 C ATOM 428 C ASN A 29 7.545 -6.641 -11.087 1.00 0.00 C ATOM 429 O ASN A 29 8.300 -5.944 -11.740 1.00 0.00 O ATOM 430 CB ASN A 29 5.655 -5.027 -11.591 1.00 0.00 C ATOM 431 CG ASN A 29 6.025 -4.078 -10.431 1.00 0.00 C ATOM 432 OD1 ASN A 29 7.157 -4.015 -9.990 1.00 0.00 O ATOM 433 ND2 ASN A 29 5.094 -3.326 -9.912 1.00 0.00 N ATOM 0 H ASN A 29 5.540 -6.040 -9.172 1.00 0.00 H new ATOM 0 HA ASN A 29 5.698 -7.173 -11.959 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.183 -4.736 -12.499 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.589 -4.960 -11.807 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.319 -2.693 -9.144 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.141 -3.371 -10.274 1.00 0.00 H new ATOM 440 N GLY A 30 7.942 -7.572 -10.261 1.00 0.00 N ATOM 441 CA GLY A 30 9.400 -7.822 -10.072 1.00 0.00 C ATOM 442 C GLY A 30 9.809 -7.176 -8.747 1.00 0.00 C ATOM 443 O GLY A 30 10.803 -7.554 -8.165 1.00 0.00 O ATOM 0 H GLY A 30 7.323 -8.168 -9.711 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.607 -8.892 -10.057 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.972 -7.399 -10.898 1.00 0.00 H new ATOM 447 N LYS A 31 9.016 -6.218 -8.320 1.00 0.00 N ATOM 448 CA LYS A 31 9.267 -5.485 -7.056 1.00 0.00 C ATOM 449 C LYS A 31 8.353 -6.088 -5.980 1.00 0.00 C ATOM 450 O LYS A 31 7.409 -6.792 -6.291 1.00 0.00 O ATOM 451 CB LYS A 31 8.942 -3.988 -7.303 1.00 0.00 C ATOM 452 CG LYS A 31 9.466 -3.066 -6.166 1.00 0.00 C ATOM 453 CD LYS A 31 11.010 -2.918 -6.215 1.00 0.00 C ATOM 454 CE LYS A 31 11.444 -2.056 -7.414 1.00 0.00 C ATOM 455 NZ LYS A 31 12.927 -1.901 -7.406 1.00 0.00 N ATOM 0 H LYS A 31 8.181 -5.912 -8.820 1.00 0.00 H new ATOM 0 HA LYS A 31 10.302 -5.567 -6.726 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.382 -3.676 -8.250 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.863 -3.865 -7.397 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.003 -2.083 -6.252 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.170 -3.475 -5.200 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.365 -2.465 -5.289 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.471 -3.903 -6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.122 -2.521 -8.345 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.965 -1.078 -7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.220 -1.318 -8.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.223 -1.439 -6.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.374 -2.837 -7.473 1.00 0.00 H new ATOM 469 N CYS A 32 8.661 -5.786 -4.745 1.00 0.00 N ATOM 470 CA CYS A 32 7.849 -6.318 -3.601 1.00 0.00 C ATOM 471 C CYS A 32 6.670 -5.438 -3.188 1.00 0.00 C ATOM 472 O CYS A 32 6.719 -4.227 -3.287 1.00 0.00 O ATOM 473 CB CYS A 32 8.737 -6.465 -2.357 1.00 0.00 C ATOM 474 SG CYS A 32 7.986 -6.885 -0.766 1.00 0.00 S ATOM 0 H CYS A 32 9.444 -5.191 -4.475 1.00 0.00 H new ATOM 0 HA CYS A 32 7.453 -7.267 -3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 32 9.483 -7.229 -2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.273 -5.525 -2.226 1.00 0.00 H new ATOM 479 N ASP A 33 5.646 -6.118 -2.732 1.00 0.00 N ATOM 480 CA ASP A 33 4.404 -5.453 -2.265 1.00 0.00 C ATOM 481 C ASP A 33 4.113 -6.120 -0.916 1.00 0.00 C ATOM 482 O ASP A 33 4.310 -7.309 -0.794 1.00 0.00 O ATOM 483 CB ASP A 33 3.317 -5.738 -3.271 1.00 0.00 C ATOM 484 CG ASP A 33 1.963 -5.054 -2.960 1.00 0.00 C ATOM 485 OD1 ASP A 33 1.842 -4.402 -1.934 1.00 0.00 O ATOM 486 OD2 ASP A 33 1.098 -5.235 -3.801 1.00 0.00 O ATOM 0 H ASP A 33 5.626 -7.136 -2.665 1.00 0.00 H new ATOM 0 HA ASP A 33 4.478 -4.370 -2.162 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.656 -5.415 -4.255 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.162 -6.816 -3.325 1.00 0.00 H new ATOM 491 N CYS A 34 3.649 -5.395 0.063 1.00 0.00 N ATOM 492 CA CYS A 34 3.368 -6.016 1.374 1.00 0.00 C ATOM 493 C CYS A 34 1.882 -6.018 1.694 1.00 0.00 C ATOM 494 O CYS A 34 1.090 -5.416 0.992 1.00 0.00 O ATOM 495 CB CYS A 34 4.144 -5.228 2.386 1.00 0.00 C ATOM 496 SG CYS A 34 5.898 -4.962 2.038 1.00 0.00 S ATOM 0 H CYS A 34 3.454 -4.396 0.005 1.00 0.00 H new ATOM 0 HA CYS A 34 3.667 -7.064 1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.668 -4.254 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.061 -5.734 3.348 1.00 0.00 H new ATOM 501 N THR A 35 1.567 -6.714 2.757 1.00 0.00 N ATOM 502 CA THR A 35 0.164 -6.826 3.228 1.00 0.00 C ATOM 503 C THR A 35 0.101 -6.220 4.650 1.00 0.00 C ATOM 504 O THR A 35 -0.171 -6.925 5.600 1.00 0.00 O ATOM 505 CB THR A 35 -0.164 -8.307 3.208 1.00 0.00 C ATOM 506 OG1 THR A 35 0.002 -8.698 1.853 1.00 0.00 O ATOM 507 CG2 THR A 35 -1.658 -8.578 3.497 1.00 0.00 C ATOM 0 H THR A 35 2.245 -7.219 3.328 1.00 0.00 H new ATOM 0 HA THR A 35 -0.558 -6.292 2.610 1.00 0.00 H new ATOM 0 HB THR A 35 0.455 -8.820 3.944 1.00 0.00 H new ATOM 0 HG1 THR A 35 -0.193 -9.654 1.762 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.845 -9.652 3.472 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.915 -8.188 4.482 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.270 -8.086 2.741 1.00 0.00 H new ATOM 515 N PRO A 36 0.356 -4.932 4.775 1.00 0.00 N ATOM 516 CA PRO A 36 0.421 -4.231 6.087 1.00 0.00 C ATOM 517 C PRO A 36 -0.883 -4.333 6.874 1.00 0.00 C ATOM 518 O PRO A 36 -1.870 -4.876 6.417 1.00 0.00 O ATOM 519 CB PRO A 36 0.795 -2.790 5.724 1.00 0.00 C ATOM 520 CG PRO A 36 0.200 -2.646 4.308 1.00 0.00 C ATOM 521 CD PRO A 36 0.594 -3.974 3.666 1.00 0.00 C ATOM 0 HA PRO A 36 1.151 -4.681 6.760 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.366 -2.070 6.421 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.874 -2.636 5.730 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.881 -2.508 4.331 1.00 0.00 H new ATOM 0 HG3 PRO A 36 0.619 -1.793 3.773 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.016 -4.202 2.792 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.634 -3.977 3.339 1.00 0.00 H new ATOM 529 N LYS A 37 -0.810 -3.778 8.052 1.00 0.00 N ATOM 530 CA LYS A 37 -1.955 -3.759 8.989 1.00 0.00 C ATOM 531 C LYS A 37 -2.450 -2.302 9.080 1.00 0.00 C ATOM 532 O LYS A 37 -2.466 -1.678 10.122 1.00 0.00 O ATOM 533 CB LYS A 37 -1.456 -4.293 10.358 1.00 0.00 C ATOM 534 CG LYS A 37 -2.547 -5.074 11.153 1.00 0.00 C ATOM 535 CD LYS A 37 -3.814 -4.243 11.523 1.00 0.00 C ATOM 536 CE LYS A 37 -4.846 -4.181 10.367 1.00 0.00 C ATOM 537 NZ LYS A 37 -5.251 -5.555 9.953 1.00 0.00 N ATOM 0 H LYS A 37 0.029 -3.322 8.410 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.782 -4.388 8.660 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.599 -4.946 10.194 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -1.107 -3.455 10.961 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.856 -5.937 10.564 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.102 -5.458 12.071 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.286 -4.680 12.403 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.514 -3.230 11.792 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.723 -3.617 10.685 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.417 -3.650 9.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.153 -5.650 8.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.642 -6.253 10.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.241 -5.721 10.223 1.00 0.00 H new HETATM 551 N NH2 A 38 -2.868 -1.727 7.985 1.00 1.00 N TER 554 NH2 A 38