USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 283 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 Single : A 1 GLY N :NH3+ -131:sc= 0.163 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.501 X(o=-0.5,f=-0.87) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.121) USER MOD Single : A 9 SER OG : rot -46:sc= 0.0203 USER MOD Single : A 11 SER OG : rot 180:sc= -0.2 USER MOD Single : A 13 GLN : amide:sc= -0.0035 K(o=-0.0035,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0985) USER MOD Single : A 23 MET CE :methyl 169:sc= -0.559 (180deg=-0.818) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -126:sc= 0 (180deg=-0.237) USER MOD Single : A 30 ASN : amide:sc= -0.12 X(o=-0.12,f=-0.6) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HE2:sc= -0.0335 X(o=-0.034,f=-0.3) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -125:sc=-5.79e-05 (180deg=-0.839) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.716 3.143 8.329 1.00 0.00 N ATOM 2 CA GLY A 1 -1.078 2.115 7.493 1.00 0.00 C ATOM 3 C GLY A 1 -1.673 0.752 7.802 1.00 0.00 C ATOM 4 O GLY A 1 -2.724 0.682 8.442 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.011 3.942 7.732 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.549 2.738 8.802 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.040 3.477 9.045 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.220 2.352 6.439 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.003 2.102 7.675 1.00 0.00 H new ATOM 9 N VAL A 2 -0.986 -0.302 7.354 1.00 0.00 N ATOM 10 CA VAL A 2 -1.452 -1.674 7.583 1.00 0.00 C ATOM 11 C VAL A 2 -2.769 -1.812 6.842 1.00 0.00 C ATOM 12 O VAL A 2 -3.855 -1.753 7.418 1.00 0.00 O ATOM 13 CB VAL A 2 -1.530 -2.065 9.065 1.00 0.00 C ATOM 14 CG1 VAL A 2 -1.846 -3.553 9.191 1.00 0.00 C ATOM 15 CG2 VAL A 2 -0.199 -1.799 9.768 1.00 0.00 C ATOM 0 H VAL A 2 -0.111 -0.234 6.834 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.725 -2.387 7.194 1.00 0.00 H new ATOM 0 HB VAL A 2 -2.314 -1.466 9.529 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.900 -3.825 10.245 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.802 -3.764 8.712 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.061 -4.134 8.706 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.278 -2.084 10.817 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.587 -2.384 9.292 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.044 -0.739 9.697 1.00 0.00 H new ATOM 25 N GLU A 3 -2.613 -2.006 5.541 1.00 0.00 N ATOM 26 CA GLU A 3 -3.736 -2.163 4.606 1.00 0.00 C ATOM 27 C GLU A 3 -4.732 -1.005 4.690 1.00 0.00 C ATOM 28 O GLU A 3 -5.672 -0.986 5.483 1.00 0.00 O ATOM 29 CB GLU A 3 -4.377 -3.569 4.624 1.00 0.00 C ATOM 30 CG GLU A 3 -5.224 -4.008 5.825 1.00 0.00 C ATOM 31 CD GLU A 3 -5.729 -5.426 5.614 1.00 0.00 C ATOM 32 OE1 GLU A 3 -6.426 -5.763 4.658 1.00 0.00 O ATOM 33 OE2 GLU A 3 -5.313 -6.271 6.609 1.00 0.00 O ATOM 0 H GLU A 3 -1.698 -2.061 5.093 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.307 -2.098 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.005 -3.651 3.737 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.571 -4.295 4.512 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.630 -3.957 6.738 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.066 -3.329 5.954 1.00 0.00 H new ATOM 41 N ILE A 4 -4.480 -0.014 3.844 1.00 0.00 N ATOM 42 CA ILE A 4 -5.343 1.171 3.795 1.00 0.00 C ATOM 43 C ILE A 4 -6.372 0.966 2.690 1.00 0.00 C ATOM 44 O ILE A 4 -6.070 0.366 1.659 1.00 0.00 O ATOM 45 CB ILE A 4 -4.509 2.433 3.519 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.591 2.297 2.292 1.00 0.00 C ATOM 47 CG2 ILE A 4 -3.670 2.757 4.758 1.00 0.00 C ATOM 48 CD1 ILE A 4 -3.023 3.641 1.843 1.00 0.00 C ATOM 0 H ILE A 4 -3.698 -0.001 3.189 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.844 1.305 4.754 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.207 3.241 3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.771 1.619 2.528 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.150 1.848 1.471 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.075 3.651 4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.329 2.931 5.608 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.008 1.920 4.978 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.382 3.493 0.974 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.841 4.312 1.580 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.441 4.079 2.654 1.00 0.00 H new ATOM 60 N ASN A 5 -7.578 1.472 2.897 1.00 0.00 N ATOM 61 CA ASN A 5 -8.622 1.321 1.878 1.00 0.00 C ATOM 62 C ASN A 5 -8.518 2.522 0.946 1.00 0.00 C ATOM 63 O ASN A 5 -8.821 3.650 1.331 1.00 0.00 O ATOM 64 CB ASN A 5 -9.996 1.217 2.546 1.00 0.00 C ATOM 65 CG ASN A 5 -10.274 2.320 3.560 1.00 0.00 C ATOM 66 OD1 ASN A 5 -10.655 3.439 3.220 1.00 0.00 O ATOM 67 ND2 ASN A 5 -10.118 2.003 4.833 1.00 0.00 N ATOM 0 H ASN A 5 -7.860 1.979 3.736 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.492 0.406 1.301 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.767 1.242 1.776 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -10.075 0.251 3.044 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -10.315 2.693 5.558 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -9.801 1.068 5.091 1.00 0.00 H new ATOM 74 N VAL A 6 -8.055 2.297 -0.282 1.00 0.00 N ATOM 75 CA VAL A 6 -7.918 3.403 -1.247 1.00 0.00 C ATOM 76 C VAL A 6 -8.281 2.848 -2.617 1.00 0.00 C ATOM 77 O VAL A 6 -8.542 3.554 -3.594 1.00 0.00 O ATOM 78 CB VAL A 6 -6.481 3.987 -1.155 1.00 0.00 C ATOM 79 CG1 VAL A 6 -5.990 4.729 -2.400 1.00 0.00 C ATOM 80 CG2 VAL A 6 -6.336 5.006 -0.023 1.00 0.00 C ATOM 0 H VAL A 6 -7.772 1.382 -0.634 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.588 4.237 -1.037 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.889 3.085 -1.000 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.978 5.096 -2.230 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.991 4.050 -3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.651 5.571 -2.606 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.314 5.383 -0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.025 5.834 -0.188 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.566 4.527 0.929 1.00 0.00 H new ATOM 90 N LYS A 7 -8.398 1.541 -2.578 1.00 0.00 N ATOM 91 CA LYS A 7 -8.741 0.748 -3.772 1.00 0.00 C ATOM 92 C LYS A 7 -7.689 1.007 -4.846 1.00 0.00 C ATOM 93 O LYS A 7 -7.737 2.001 -5.569 1.00 0.00 O ATOM 94 CB LYS A 7 -10.155 1.034 -4.285 1.00 0.00 C ATOM 95 CG LYS A 7 -11.210 0.665 -3.244 1.00 0.00 C ATOM 96 CD LYS A 7 -12.609 0.889 -3.816 1.00 0.00 C ATOM 97 CE LYS A 7 -13.692 0.611 -2.775 1.00 0.00 C ATOM 98 NZ LYS A 7 -13.696 -0.811 -2.400 1.00 0.00 N ATOM 0 H LYS A 7 -8.263 0.986 -1.733 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.740 -0.308 -3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.245 2.090 -4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -10.332 0.470 -5.201 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -11.092 -0.377 -2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -11.074 1.269 -2.347 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.698 1.916 -4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.758 0.241 -4.679 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.521 1.225 -1.891 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.667 0.890 -3.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.547 -1.020 -1.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -13.694 -1.397 -3.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.849 -1.023 -1.835 1.00 0.00 H new ATOM 111 N CYS A 8 -6.741 0.095 -4.984 1.00 0.00 N ATOM 112 CA CYS A 8 -5.701 0.305 -5.991 1.00 0.00 C ATOM 113 C CYS A 8 -6.072 -0.080 -7.410 1.00 0.00 C ATOM 114 O CYS A 8 -7.179 -0.503 -7.737 1.00 0.00 O ATOM 115 CB CYS A 8 -4.478 -0.508 -5.580 1.00 0.00 C ATOM 116 SG CYS A 8 -4.613 -2.227 -6.105 1.00 0.00 S ATOM 0 H CYS A 8 -6.664 -0.764 -4.440 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.523 1.380 -6.017 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.583 -0.064 -6.015 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.360 -0.466 -4.497 1.00 0.00 H new ATOM 121 N SER A 9 -5.055 0.071 -8.239 1.00 0.00 N ATOM 122 CA SER A 9 -5.184 -0.244 -9.657 1.00 0.00 C ATOM 123 C SER A 9 -3.852 -0.841 -10.072 1.00 0.00 C ATOM 124 O SER A 9 -3.540 -1.044 -11.244 1.00 0.00 O ATOM 125 CB SER A 9 -5.418 1.067 -10.383 1.00 0.00 C ATOM 126 OG SER A 9 -5.887 0.827 -11.702 1.00 0.00 O ATOM 0 H SER A 9 -4.133 0.408 -7.960 1.00 0.00 H new ATOM 0 HA SER A 9 -5.999 -0.933 -9.878 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.144 1.668 -9.836 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.492 1.640 -10.419 1.00 0.00 H new ATOM 0 HG SER A 9 -5.341 0.130 -12.122 1.00 0.00 H new ATOM 132 N GLY A 10 -3.063 -1.117 -9.052 1.00 0.00 N ATOM 133 CA GLY A 10 -1.743 -1.696 -9.289 1.00 0.00 C ATOM 134 C GLY A 10 -0.785 -1.347 -8.160 1.00 0.00 C ATOM 135 O GLY A 10 -0.961 -0.354 -7.456 1.00 0.00 O ATOM 0 H GLY A 10 -3.299 -0.957 -8.073 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.827 -2.779 -9.378 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.345 -1.329 -10.235 1.00 0.00 H new ATOM 139 N SER A 11 0.223 -2.186 -7.974 1.00 0.00 N ATOM 140 CA SER A 11 1.205 -1.920 -6.910 1.00 0.00 C ATOM 141 C SER A 11 1.969 -0.567 -7.027 1.00 0.00 C ATOM 142 O SER A 11 2.090 0.066 -5.974 1.00 0.00 O ATOM 143 CB SER A 11 2.096 -3.144 -6.701 1.00 0.00 C ATOM 144 OG SER A 11 2.566 -3.669 -7.932 1.00 0.00 O ATOM 0 H SER A 11 0.389 -3.031 -8.520 1.00 0.00 H new ATOM 0 HA SER A 11 0.640 -1.763 -5.991 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.945 -2.873 -6.074 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.538 -3.913 -6.167 1.00 0.00 H new ATOM 0 HG SER A 11 3.133 -4.449 -7.760 1.00 0.00 H new ATOM 150 N PRO A 12 2.439 0.039 -8.153 1.00 0.00 N ATOM 151 CA PRO A 12 3.133 1.341 -8.072 1.00 0.00 C ATOM 152 C PRO A 12 2.275 2.532 -7.609 1.00 0.00 C ATOM 153 O PRO A 12 2.806 3.544 -7.155 1.00 0.00 O ATOM 154 CB PRO A 12 3.633 1.581 -9.492 1.00 0.00 C ATOM 155 CG PRO A 12 3.976 0.183 -9.975 1.00 0.00 C ATOM 156 CD PRO A 12 2.880 -0.682 -9.363 1.00 0.00 C ATOM 0 HA PRO A 12 3.910 1.285 -7.310 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.870 2.047 -10.115 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.503 2.238 -9.508 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.975 0.122 -11.063 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.966 -0.126 -9.640 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.054 -0.820 -10.060 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.256 -1.674 -9.114 1.00 0.00 H new ATOM 164 N GLN A 13 0.945 2.433 -7.700 1.00 0.00 N ATOM 165 CA GLN A 13 0.079 3.529 -7.259 1.00 0.00 C ATOM 166 C GLN A 13 -0.169 3.385 -5.748 1.00 0.00 C ATOM 167 O GLN A 13 -0.632 4.314 -5.088 1.00 0.00 O ATOM 168 CB GLN A 13 -1.251 3.474 -8.008 1.00 0.00 C ATOM 169 CG GLN A 13 -1.067 3.743 -9.501 1.00 0.00 C ATOM 170 CD GLN A 13 -2.415 3.777 -10.203 1.00 0.00 C ATOM 171 OE1 GLN A 13 -3.451 4.060 -9.603 1.00 0.00 O ATOM 172 NE2 GLN A 13 -2.414 3.486 -11.490 1.00 0.00 N ATOM 0 H GLN A 13 0.452 1.620 -8.069 1.00 0.00 H new ATOM 0 HA GLN A 13 0.559 4.485 -7.467 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.708 2.494 -7.868 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.937 4.209 -7.587 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.551 4.692 -9.645 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.439 2.969 -9.942 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.539 3.255 -11.960 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.289 3.492 -12.015 1.00 0.00 H new ATOM 181 N CYS A 14 0.127 2.218 -5.184 1.00 0.00 N ATOM 182 CA CYS A 14 -0.075 2.018 -3.753 1.00 0.00 C ATOM 183 C CYS A 14 1.136 2.601 -3.064 1.00 0.00 C ATOM 184 O CYS A 14 1.005 3.223 -2.008 1.00 0.00 O ATOM 185 CB CYS A 14 -0.055 0.533 -3.422 1.00 0.00 C ATOM 186 SG CYS A 14 -1.654 -0.149 -3.837 1.00 0.00 S ATOM 0 H CYS A 14 0.500 1.411 -5.684 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.020 2.467 -3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.731 0.028 -3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.161 0.381 -2.364 1.00 0.00 H new ATOM 191 N LEU A 15 2.285 2.254 -3.648 1.00 0.00 N ATOM 192 CA LEU A 15 3.599 2.698 -3.175 1.00 0.00 C ATOM 193 C LEU A 15 3.665 4.163 -2.767 1.00 0.00 C ATOM 194 O LEU A 15 4.007 4.470 -1.628 1.00 0.00 O ATOM 195 CB LEU A 15 4.619 2.359 -4.272 1.00 0.00 C ATOM 196 CG LEU A 15 6.083 2.672 -3.935 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.591 1.833 -2.764 1.00 0.00 C ATOM 198 CD2 LEU A 15 6.936 2.352 -5.160 1.00 0.00 C ATOM 0 H LEU A 15 2.330 1.652 -4.470 1.00 0.00 H new ATOM 0 HA LEU A 15 3.827 2.170 -2.249 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.537 1.297 -4.504 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.348 2.904 -5.176 1.00 0.00 H new ATOM 0 HG LEU A 15 6.151 3.723 -3.656 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.631 2.086 -2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.987 2.038 -1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.518 0.775 -3.016 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.982 2.568 -4.942 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.828 1.297 -5.413 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.608 2.962 -6.001 1.00 0.00 H new ATOM 210 N LYS A 16 3.459 5.014 -3.767 1.00 0.00 N ATOM 211 CA LYS A 16 3.479 6.480 -3.574 1.00 0.00 C ATOM 212 C LYS A 16 2.746 7.031 -2.314 1.00 0.00 C ATOM 213 O LYS A 16 3.426 7.691 -1.529 1.00 0.00 O ATOM 214 CB LYS A 16 3.171 7.215 -4.893 1.00 0.00 C ATOM 215 CG LYS A 16 4.174 6.867 -5.993 1.00 0.00 C ATOM 216 CD LYS A 16 3.921 7.732 -7.225 1.00 0.00 C ATOM 217 CE LYS A 16 4.924 7.398 -8.325 1.00 0.00 C ATOM 218 NZ LYS A 16 4.667 8.239 -9.504 1.00 0.00 N ATOM 0 H LYS A 16 3.275 4.723 -4.727 1.00 0.00 H new ATOM 0 HA LYS A 16 4.508 6.722 -3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.165 6.957 -5.225 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.183 8.291 -4.719 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.191 7.023 -5.632 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.087 5.813 -6.255 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.906 7.570 -7.588 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.001 8.786 -6.960 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.940 7.560 -7.965 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.846 6.345 -8.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.353 8.008 -10.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.703 8.063 -9.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.763 9.241 -9.243 1.00 0.00 H new ATOM 231 N PRO A 17 1.462 6.804 -1.971 1.00 0.00 N ATOM 232 CA PRO A 17 0.903 7.390 -0.751 1.00 0.00 C ATOM 233 C PRO A 17 1.151 6.535 0.487 1.00 0.00 C ATOM 234 O PRO A 17 1.103 7.038 1.611 1.00 0.00 O ATOM 235 CB PRO A 17 -0.595 7.423 -1.050 1.00 0.00 C ATOM 236 CG PRO A 17 -0.811 6.228 -1.971 1.00 0.00 C ATOM 237 CD PRO A 17 0.426 6.267 -2.859 1.00 0.00 C ATOM 0 HA PRO A 17 1.352 8.358 -0.527 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.186 7.337 -0.138 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.886 8.357 -1.532 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.881 5.294 -1.414 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.729 6.323 -2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.687 5.275 -3.228 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.275 6.903 -3.731 1.00 0.00 H new ATOM 245 N CYS A 18 1.532 5.272 0.314 1.00 0.00 N ATOM 246 CA CYS A 18 1.766 4.446 1.506 1.00 0.00 C ATOM 247 C CYS A 18 3.152 4.750 2.057 1.00 0.00 C ATOM 248 O CYS A 18 3.392 4.681 3.259 1.00 0.00 O ATOM 249 CB CYS A 18 1.622 2.954 1.195 1.00 0.00 C ATOM 250 SG CYS A 18 1.073 2.112 2.697 1.00 0.00 S ATOM 0 H CYS A 18 1.680 4.813 -0.585 1.00 0.00 H new ATOM 0 HA CYS A 18 1.012 4.690 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.903 2.802 0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.573 2.543 0.855 1.00 0.00 H new ATOM 255 N LYS A 19 4.058 5.200 1.196 1.00 0.00 N ATOM 256 CA LYS A 19 5.415 5.525 1.644 1.00 0.00 C ATOM 257 C LYS A 19 5.434 6.950 2.198 1.00 0.00 C ATOM 258 O LYS A 19 6.345 7.317 2.940 1.00 0.00 O ATOM 259 CB LYS A 19 6.360 5.376 0.446 1.00 0.00 C ATOM 260 CG LYS A 19 7.822 5.741 0.727 1.00 0.00 C ATOM 261 CD LYS A 19 8.461 4.829 1.775 1.00 0.00 C ATOM 262 CE LYS A 19 9.962 5.088 1.893 1.00 0.00 C ATOM 263 NZ LYS A 19 10.213 6.444 2.405 1.00 0.00 N ATOM 0 H LYS A 19 3.887 5.347 0.201 1.00 0.00 H new ATOM 0 HA LYS A 19 5.741 4.853 2.438 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.319 4.345 0.096 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.994 6.003 -0.367 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.393 5.681 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.876 6.775 1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.984 4.992 2.742 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.289 3.787 1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.413 4.352 2.559 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.435 4.968 0.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.227 6.557 2.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.922 7.143 1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.668 6.592 3.278 1.00 0.00 H new ATOM 276 N ASP A 20 4.415 7.747 1.855 1.00 0.00 N ATOM 277 CA ASP A 20 4.329 9.126 2.339 1.00 0.00 C ATOM 278 C ASP A 20 3.575 9.121 3.654 1.00 0.00 C ATOM 279 O ASP A 20 3.681 9.999 4.509 1.00 0.00 O ATOM 280 CB ASP A 20 3.643 10.015 1.306 1.00 0.00 C ATOM 281 CG ASP A 20 4.434 10.034 0.007 1.00 0.00 C ATOM 282 OD1 ASP A 20 5.586 9.615 -0.091 1.00 0.00 O ATOM 283 OD2 ASP A 20 3.709 10.569 -1.025 1.00 0.00 O ATOM 0 H ASP A 20 3.645 7.462 1.249 1.00 0.00 H new ATOM 0 HA ASP A 20 5.328 9.534 2.497 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.633 9.651 1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.549 11.029 1.696 1.00 0.00 H new ATOM 289 N ALA A 21 2.797 8.075 3.764 1.00 0.00 N ATOM 290 CA ALA A 21 1.990 7.873 4.964 1.00 0.00 C ATOM 291 C ALA A 21 2.971 7.583 6.093 1.00 0.00 C ATOM 292 O ALA A 21 2.904 8.183 7.166 1.00 0.00 O ATOM 293 CB ALA A 21 1.019 6.707 4.767 1.00 0.00 C ATOM 0 H ALA A 21 2.698 7.351 3.052 1.00 0.00 H new ATOM 0 HA ALA A 21 1.384 8.751 5.190 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.426 6.571 5.671 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.357 6.922 3.928 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.581 5.796 4.561 1.00 0.00 H new ATOM 299 N GLY A 22 3.892 6.666 5.828 1.00 0.00 N ATOM 300 CA GLY A 22 4.895 6.306 6.838 1.00 0.00 C ATOM 301 C GLY A 22 5.289 4.835 6.760 1.00 0.00 C ATOM 302 O GLY A 22 6.071 4.351 7.578 1.00 0.00 O ATOM 0 H GLY A 22 3.971 6.164 4.944 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.782 6.925 6.704 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.502 6.523 7.831 1.00 0.00 H new ATOM 306 N MET A 23 4.750 4.119 5.787 1.00 0.00 N ATOM 307 CA MET A 23 5.081 2.696 5.655 1.00 0.00 C ATOM 308 C MET A 23 6.346 2.462 4.837 1.00 0.00 C ATOM 309 O MET A 23 6.966 3.403 4.344 1.00 0.00 O ATOM 310 CB MET A 23 3.870 2.008 5.035 1.00 0.00 C ATOM 311 CG MET A 23 2.675 2.192 5.971 1.00 0.00 C ATOM 312 SD MET A 23 1.467 0.885 5.721 1.00 0.00 S ATOM 313 CE MET A 23 2.333 -0.432 6.591 1.00 0.00 C ATOM 0 H MET A 23 4.098 4.480 5.091 1.00 0.00 H new ATOM 0 HA MET A 23 5.300 2.276 6.637 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.653 2.434 4.055 1.00 0.00 H new ATOM 0 HB3 MET A 23 4.073 0.948 4.884 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.014 2.188 7.007 1.00 0.00 H new ATOM 0 HG3 MET A 23 2.212 3.162 5.791 1.00 0.00 H new ATOM 0 HE1 MET A 23 1.664 -1.283 6.722 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.203 -0.740 6.011 1.00 0.00 H new ATOM 0 HE3 MET A 23 2.657 -0.071 7.567 1.00 0.00 H new ATOM 323 N ARG A 24 6.738 1.197 4.709 1.00 0.00 N ATOM 324 CA ARG A 24 7.942 0.887 3.937 1.00 0.00 C ATOM 325 C ARG A 24 7.559 0.744 2.470 1.00 0.00 C ATOM 326 O ARG A 24 7.082 1.669 1.813 1.00 0.00 O ATOM 327 CB ARG A 24 8.653 -0.335 4.537 1.00 0.00 C ATOM 328 CG ARG A 24 9.123 -0.062 5.959 1.00 0.00 C ATOM 329 CD ARG A 24 9.995 -1.226 6.423 1.00 0.00 C ATOM 330 NE ARG A 24 10.573 -0.932 7.734 1.00 0.00 N ATOM 331 CZ ARG A 24 11.377 -1.819 8.303 1.00 0.00 C ATOM 332 NH1 ARG A 24 11.650 -2.967 7.708 1.00 0.00 N ATOM 333 NH2 ARG A 24 11.913 -1.554 9.479 1.00 0.00 N ATOM 0 H ARG A 24 6.259 0.393 5.114 1.00 0.00 H new ATOM 0 HA ARG A 24 8.671 1.695 3.991 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.976 -1.189 4.534 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.507 -0.603 3.915 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.687 0.870 5.997 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.267 0.056 6.623 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.400 -2.138 6.476 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.790 -1.406 5.699 1.00 0.00 H new ATOM 0 HE ARG A 24 10.360 -0.053 8.206 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.240 -3.180 6.799 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.271 -3.640 8.158 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.708 -0.670 9.945 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.532 -2.233 9.922 1.00 0.00 H new ATOM 346 N PHE A 25 7.765 -0.446 1.967 1.00 0.00 N ATOM 347 CA PHE A 25 7.445 -0.715 0.564 1.00 0.00 C ATOM 348 C PHE A 25 5.955 -0.926 0.368 1.00 0.00 C ATOM 349 O PHE A 25 5.221 -1.221 1.309 1.00 0.00 O ATOM 350 CB PHE A 25 8.176 -1.952 0.061 1.00 0.00 C ATOM 351 CG PHE A 25 9.545 -2.071 0.688 1.00 0.00 C ATOM 352 CD1 PHE A 25 10.520 -1.224 0.335 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.783 -3.025 1.599 1.00 0.00 C ATOM 354 CE1 PHE A 25 11.735 -1.330 0.891 1.00 0.00 C ATOM 355 CE2 PHE A 25 10.998 -3.131 2.156 1.00 0.00 C ATOM 356 CZ PHE A 25 11.973 -2.284 1.801 1.00 0.00 C ATOM 0 H PHE A 25 8.145 -1.239 2.485 1.00 0.00 H new ATOM 0 HA PHE A 25 7.767 0.158 -0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.590 -2.842 0.290 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.273 -1.904 -1.024 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.327 -0.455 -0.398 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.996 -3.708 1.884 1.00 0.00 H new ATOM 0 HE1 PHE A 25 12.521 -0.647 0.606 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.190 -3.899 2.891 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.952 -2.370 2.249 1.00 0.00 H new ATOM 366 N GLY A 26 5.544 -0.815 -0.886 1.00 0.00 N ATOM 367 CA GLY A 26 4.130 -0.986 -1.241 1.00 0.00 C ATOM 368 C GLY A 26 3.880 -2.249 -2.048 1.00 0.00 C ATOM 369 O GLY A 26 4.745 -2.760 -2.757 1.00 0.00 O ATOM 0 H GLY A 26 6.158 -0.609 -1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.532 -1.016 -0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.796 -0.121 -1.814 1.00 0.00 H new ATOM 373 N LYS A 27 2.661 -2.747 -1.940 1.00 0.00 N ATOM 374 CA LYS A 27 2.309 -3.960 -2.677 1.00 0.00 C ATOM 375 C LYS A 27 0.793 -4.090 -2.651 1.00 0.00 C ATOM 376 O LYS A 27 0.192 -4.261 -1.590 1.00 0.00 O ATOM 377 CB LYS A 27 2.972 -5.170 -2.017 1.00 0.00 C ATOM 378 CG LYS A 27 2.732 -6.450 -2.816 1.00 0.00 C ATOM 379 CD LYS A 27 3.496 -7.612 -2.189 1.00 0.00 C ATOM 380 CE LYS A 27 3.268 -8.892 -2.988 1.00 0.00 C ATOM 381 NZ LYS A 27 4.010 -10.002 -2.373 1.00 0.00 N ATOM 0 H LYS A 27 1.915 -2.350 -1.369 1.00 0.00 H new ATOM 0 HA LYS A 27 2.658 -3.909 -3.708 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.044 -4.993 -1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.582 -5.293 -1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.666 -6.677 -2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.053 -6.309 -3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.561 -7.380 -2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.170 -7.756 -1.159 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.204 -9.127 -3.020 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.594 -8.751 -4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.851 -10.871 -2.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.026 -9.778 -2.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.679 -10.143 -1.397 1.00 0.00 H new ATOM 394 N CYS A 28 0.157 -4.009 -3.812 1.00 0.00 N ATOM 395 CA CYS A 28 -1.301 -4.129 -3.816 1.00 0.00 C ATOM 396 C CYS A 28 -1.705 -5.589 -3.683 1.00 0.00 C ATOM 397 O CYS A 28 -1.064 -6.493 -4.218 1.00 0.00 O ATOM 398 CB CYS A 28 -1.939 -3.508 -5.057 1.00 0.00 C ATOM 399 SG CYS A 28 -3.715 -3.384 -4.753 1.00 0.00 S ATOM 0 H CYS A 28 0.596 -3.868 -4.722 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.673 -3.569 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.514 -2.524 -5.254 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.743 -4.122 -5.936 1.00 0.00 H new ATOM 404 N MET A 29 -2.778 -5.806 -2.944 1.00 0.00 N ATOM 405 CA MET A 29 -3.270 -7.166 -2.742 1.00 0.00 C ATOM 406 C MET A 29 -4.779 -7.072 -2.572 1.00 0.00 C ATOM 407 O MET A 29 -5.270 -6.258 -1.788 1.00 0.00 O ATOM 408 CB MET A 29 -2.602 -7.752 -1.502 1.00 0.00 C ATOM 409 CG MET A 29 -2.937 -9.234 -1.344 1.00 0.00 C ATOM 410 SD MET A 29 -2.153 -9.885 0.142 1.00 0.00 S ATOM 411 CE MET A 29 -0.454 -10.017 -0.441 1.00 0.00 C ATOM 0 H MET A 29 -3.320 -5.077 -2.480 1.00 0.00 H new ATOM 0 HA MET A 29 -3.038 -7.818 -3.584 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.522 -7.626 -1.574 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.929 -7.206 -0.617 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.017 -9.367 -1.284 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.596 -9.788 -2.218 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.092 -11.033 -0.280 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.415 -9.782 -1.505 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.175 -9.317 0.109 1.00 0.00 H new ATOM 421 N ASN A 30 -5.494 -7.867 -3.370 1.00 0.00 N ATOM 422 CA ASN A 30 -6.967 -7.898 -3.331 1.00 0.00 C ATOM 423 C ASN A 30 -7.616 -6.534 -3.554 1.00 0.00 C ATOM 424 O ASN A 30 -8.561 -6.181 -2.850 1.00 0.00 O ATOM 425 CB ASN A 30 -7.433 -8.445 -1.981 1.00 0.00 C ATOM 426 CG ASN A 30 -6.859 -9.821 -1.673 1.00 0.00 C ATOM 427 OD1 ASN A 30 -6.286 -10.054 -0.609 1.00 0.00 O ATOM 428 ND2 ASN A 30 -7.021 -10.760 -2.587 1.00 0.00 N ATOM 0 H ASN A 30 -5.081 -8.501 -4.054 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.279 -8.542 -4.153 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.143 -7.750 -1.193 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.522 -8.500 -1.972 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.668 -11.702 -2.419 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.499 -10.543 -3.462 1.00 0.00 H new ATOM 435 N ARG A 31 -7.080 -5.778 -4.512 1.00 0.00 N ATOM 436 CA ARG A 31 -7.598 -4.442 -4.829 1.00 0.00 C ATOM 437 C ARG A 31 -7.481 -3.523 -3.609 1.00 0.00 C ATOM 438 O ARG A 31 -8.387 -2.750 -3.300 1.00 0.00 O ATOM 439 CB ARG A 31 -9.025 -4.527 -5.386 1.00 0.00 C ATOM 440 CG ARG A 31 -9.477 -3.275 -6.145 1.00 0.00 C ATOM 441 CD ARG A 31 -8.832 -3.095 -7.524 1.00 0.00 C ATOM 442 NE ARG A 31 -9.250 -4.157 -8.458 1.00 0.00 N ATOM 443 CZ ARG A 31 -8.522 -5.241 -8.739 1.00 0.00 C ATOM 444 NH1 ARG A 31 -7.343 -5.483 -8.188 1.00 0.00 N ATOM 445 NH2 ARG A 31 -9.002 -6.115 -9.604 1.00 0.00 N ATOM 0 H ARG A 31 -6.286 -6.066 -5.084 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.990 -3.998 -5.617 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.093 -5.387 -6.053 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.715 -4.708 -4.562 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.560 -3.312 -6.267 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.254 -2.398 -5.537 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.107 -2.122 -7.931 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.747 -3.104 -7.423 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.154 -4.057 -8.920 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.950 -4.826 -7.514 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.827 -6.327 -8.437 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.910 -5.954 -10.041 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.465 -6.951 -9.835 1.00 0.00 H new ATOM 458 N LYS A 32 -6.355 -3.581 -2.906 1.00 0.00 N ATOM 459 CA LYS A 32 -6.212 -2.718 -1.736 1.00 0.00 C ATOM 460 C LYS A 32 -4.733 -2.586 -1.414 1.00 0.00 C ATOM 461 O LYS A 32 -4.038 -3.586 -1.249 1.00 0.00 O ATOM 462 CB LYS A 32 -6.944 -3.394 -0.578 1.00 0.00 C ATOM 463 CG LYS A 32 -7.011 -2.501 0.657 1.00 0.00 C ATOM 464 CD LYS A 32 -7.793 -3.213 1.758 1.00 0.00 C ATOM 465 CE LYS A 32 -7.911 -2.332 2.997 1.00 0.00 C ATOM 466 NZ LYS A 32 -8.655 -3.045 4.046 1.00 0.00 N ATOM 0 H LYS A 32 -5.560 -4.187 -3.111 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.627 -1.726 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.955 -3.655 -0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.438 -4.326 -0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.005 -2.266 1.004 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.491 -1.554 0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.788 -3.472 1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.295 -4.148 2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.919 -2.064 3.360 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.420 -1.402 2.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.733 -2.440 4.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.607 -3.279 3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.152 -3.921 4.294 1.00 0.00 H new ATOM 479 N CYS A 33 -4.231 -1.366 -1.307 1.00 0.00 N ATOM 480 CA CYS A 33 -2.819 -1.212 -1.001 1.00 0.00 C ATOM 481 C CYS A 33 -2.403 -1.689 0.366 1.00 0.00 C ATOM 482 O CYS A 33 -2.728 -1.127 1.412 1.00 0.00 O ATOM 483 CB CYS A 33 -2.567 0.267 -1.026 1.00 0.00 C ATOM 484 SG CYS A 33 -2.944 0.831 -2.676 1.00 0.00 S ATOM 0 H CYS A 33 -4.756 -0.499 -1.422 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.260 -1.809 -1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.191 0.777 -0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.530 0.486 -0.771 1.00 0.00 H new ATOM 489 N HIS A 34 -1.687 -2.780 0.288 1.00 0.00 N ATOM 490 CA HIS A 34 -1.162 -3.418 1.491 1.00 0.00 C ATOM 491 C HIS A 34 0.266 -2.913 1.515 1.00 0.00 C ATOM 492 O HIS A 34 0.830 -2.699 0.443 1.00 0.00 O ATOM 493 CB HIS A 34 -1.207 -4.947 1.385 1.00 0.00 C ATOM 494 CG HIS A 34 -2.571 -5.566 1.658 1.00 0.00 C ATOM 495 ND1 HIS A 34 -2.725 -6.882 2.076 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.824 -4.949 1.496 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.098 -6.930 2.117 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.840 -5.829 1.796 1.00 0.00 N ATOM 0 H HIS A 34 -1.449 -3.251 -0.585 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.730 -3.185 2.392 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.885 -5.237 0.385 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.486 -5.367 2.086 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -2.029 -7.597 2.288 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.970 -3.927 1.180 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.594 -7.845 2.405 1.00 0.00 H new ATOM 506 N CYS A 35 0.853 -2.710 2.687 1.00 0.00 N ATOM 507 CA CYS A 35 2.241 -2.227 2.707 1.00 0.00 C ATOM 508 C CYS A 35 2.941 -2.927 3.867 1.00 0.00 C ATOM 509 O CYS A 35 2.302 -3.513 4.739 1.00 0.00 O ATOM 510 CB CYS A 35 2.341 -0.704 2.774 1.00 0.00 C ATOM 511 SG CYS A 35 0.802 0.146 2.392 1.00 0.00 S ATOM 0 H CYS A 35 0.422 -2.861 3.599 1.00 0.00 H new ATOM 0 HA CYS A 35 2.739 -2.475 1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.666 -0.415 3.773 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.111 -0.369 2.079 1.00 0.00 H new ATOM 516 N THR A 36 4.264 -2.889 3.871 1.00 0.00 N ATOM 517 CA THR A 36 5.002 -3.555 4.949 1.00 0.00 C ATOM 518 C THR A 36 5.242 -2.609 6.152 1.00 0.00 C ATOM 519 O THR A 36 5.968 -1.633 5.968 1.00 0.00 O ATOM 520 CB THR A 36 6.339 -3.961 4.330 1.00 0.00 C ATOM 521 OG1 THR A 36 6.078 -4.825 3.233 1.00 0.00 O ATOM 522 CG2 THR A 36 7.237 -4.699 5.322 1.00 0.00 C ATOM 0 H THR A 36 4.839 -2.423 3.169 1.00 0.00 H new ATOM 0 HA THR A 36 4.441 -4.406 5.336 1.00 0.00 H new ATOM 0 HB THR A 36 6.857 -3.053 4.020 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.925 -5.095 2.821 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.175 -4.966 4.835 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.443 -4.054 6.176 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.735 -5.604 5.664 1.00 0.00 H new ATOM 530 N PRO A 37 4.755 -2.793 7.389 1.00 0.00 N ATOM 531 CA PRO A 37 5.046 -1.832 8.455 1.00 0.00 C ATOM 532 C PRO A 37 6.412 -2.079 9.074 1.00 0.00 C ATOM 533 O PRO A 37 7.121 -3.027 8.743 1.00 0.00 O ATOM 534 CB PRO A 37 3.929 -2.120 9.461 1.00 0.00 C ATOM 535 CG PRO A 37 3.627 -3.601 9.268 1.00 0.00 C ATOM 536 CD PRO A 37 3.739 -3.782 7.759 1.00 0.00 C ATOM 0 HA PRO A 37 5.077 -0.799 8.110 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.247 -1.908 10.482 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.050 -1.505 9.267 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.338 -4.231 9.803 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.633 -3.861 9.633 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.044 -4.794 7.494 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.790 -3.594 7.257 1.00 0.00 H new ATOM 544 N LYS A 38 6.779 -1.198 9.989 1.00 0.00 N ATOM 545 CA LYS A 38 8.074 -1.341 10.649 1.00 0.00 C ATOM 546 C LYS A 38 8.044 -2.578 11.534 1.00 0.00 C ATOM 547 O LYS A 38 8.752 -3.565 11.345 1.00 0.00 O ATOM 548 CB LYS A 38 8.320 -0.077 11.476 1.00 0.00 C ATOM 549 CG LYS A 38 9.719 -0.044 12.096 1.00 0.00 C ATOM 550 CD LYS A 38 9.995 1.230 12.902 1.00 0.00 C ATOM 551 CE LYS A 38 10.405 2.430 12.042 1.00 0.00 C ATOM 552 NZ LYS A 38 9.244 3.193 11.556 1.00 0.00 N ATOM 553 OXT LYS A 38 7.139 -2.454 12.556 1.00 0.00 O ATOM 0 H LYS A 38 6.221 -0.398 10.288 1.00 0.00 H new ATOM 0 HA LYS A 38 8.880 -1.461 9.925 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.187 0.800 10.842 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.574 -0.014 12.268 1.00 0.00 H new ATOM 0 HG2 LYS A 38 9.841 -0.910 12.746 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.462 -0.132 11.304 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.102 1.490 13.470 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.784 1.027 13.626 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.051 3.087 12.624 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.990 2.081 11.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.287 3.268 10.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.368 2.705 11.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.256 4.146 11.973 1.00 0.00 H new TER 567 LYS A 38