USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 273 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 4 SER OG : rot -28:sc= 0.538 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 10 HIS : no HD1:sc= -1.2 K(o=-1.2,f=-0.32) USER MOD Single : A 14 SER OG : rot -101:sc= 1.48 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0347 X(o=-0.035,f=-0.21) USER MOD Single : A 28 LYS NZ :NH3+ -160:sc=-0.00769 (180deg=-0.632) USER MOD Single : A 32 ASN : amide:sc= -0.376 X(o=-0.38,f=-0.029) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 66:sc= 0.345 USER MOD Single : A 40 CYS SG : rot 180:sc= 0.0259 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 -4.666 -2.194 0.193 1.00 0.00 N ATOM 32 CA SER A 4 -4.352 -3.571 -0.169 1.00 0.00 C ATOM 33 C SER A 4 -4.637 -4.517 0.994 1.00 0.00 C ATOM 34 O SER A 4 -5.113 -4.096 2.048 1.00 0.00 O ATOM 35 CB SER A 4 -2.885 -3.689 -0.588 1.00 0.00 C ATOM 36 OG SER A 4 -2.074 -2.779 0.134 1.00 0.00 O ATOM 0 HA SER A 4 -4.987 -3.853 -1.009 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.535 -4.707 -0.417 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.792 -3.495 -1.657 1.00 0.00 H new ATOM 0 HG SER A 4 -2.609 -2.001 0.395 1.00 0.00 H new ATOM 42 N ASP A 5 -4.343 -5.797 0.793 1.00 0.00 N ATOM 43 CA ASP A 5 -4.567 -6.804 1.824 1.00 0.00 C ATOM 44 C ASP A 5 -3.265 -7.143 2.543 1.00 0.00 C ATOM 45 O ASP A 5 -2.237 -7.382 1.908 1.00 0.00 O ATOM 46 CB ASP A 5 -5.169 -8.068 1.209 1.00 0.00 C ATOM 47 CG ASP A 5 -6.120 -7.762 0.070 1.00 0.00 C ATOM 48 OD1 ASP A 5 -7.320 -7.541 0.341 1.00 0.00 O ATOM 49 OD2 ASP A 5 -5.666 -7.741 -1.093 1.00 0.00 O ATOM 0 H ASP A 5 -3.949 -6.162 -0.074 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.267 -6.395 2.552 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.366 -8.709 0.845 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.699 -8.627 1.980 1.00 0.00 H new ATOM 54 N ARG A 6 -3.316 -7.161 3.871 1.00 0.00 N ATOM 55 CA ARG A 6 -2.140 -7.469 4.677 1.00 0.00 C ATOM 56 C ARG A 6 -2.351 -8.750 5.479 1.00 0.00 C ATOM 57 O ARG A 6 -1.392 -9.413 5.872 1.00 0.00 O ATOM 58 CB ARG A 6 -1.826 -6.308 5.622 1.00 0.00 C ATOM 59 CG ARG A 6 -3.056 -5.537 6.071 1.00 0.00 C ATOM 60 CD ARG A 6 -3.441 -4.466 5.063 1.00 0.00 C ATOM 61 NE ARG A 6 -2.877 -3.163 5.407 1.00 0.00 N ATOM 62 CZ ARG A 6 -1.746 -2.694 4.893 1.00 0.00 C ATOM 63 NH1 ARG A 6 -1.062 -3.416 4.017 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.297 -1.499 5.256 1.00 0.00 N ATOM 0 H ARG A 6 -4.159 -6.966 4.412 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.297 -7.618 4.003 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.310 -6.695 6.501 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.139 -5.622 5.126 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.889 -6.226 6.207 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.864 -5.075 7.039 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.096 -4.760 4.072 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.527 -4.389 5.013 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.379 -2.582 6.078 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.404 -4.335 3.736 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.194 -3.053 3.624 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.821 -0.941 5.930 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.428 -1.139 4.861 1.00 0.00 H new ATOM 78 N ALA A 7 -3.613 -9.090 5.720 1.00 0.00 N ATOM 79 CA ALA A 7 -3.950 -10.291 6.474 1.00 0.00 C ATOM 80 C ALA A 7 -3.297 -11.525 5.862 1.00 0.00 C ATOM 81 O ALA A 7 -2.613 -11.436 4.841 1.00 0.00 O ATOM 82 CB ALA A 7 -5.460 -10.468 6.538 1.00 0.00 C ATOM 0 H ALA A 7 -4.419 -8.550 5.404 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.565 -10.173 7.487 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.697 -11.369 7.104 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.907 -9.603 7.028 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.859 -10.559 5.528 1.00 0.00 H new ATOM 88 N HIS A 8 -3.511 -12.676 6.491 1.00 0.00 N ATOM 89 CA HIS A 8 -2.942 -13.929 6.007 1.00 0.00 C ATOM 90 C HIS A 8 -3.361 -14.195 4.565 1.00 0.00 C ATOM 91 O HIS A 8 -2.694 -14.932 3.840 1.00 0.00 O ATOM 92 CB HIS A 8 -3.379 -15.091 6.900 1.00 0.00 C ATOM 93 CG HIS A 8 -2.443 -15.357 8.039 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.182 -15.888 7.868 1.00 0.00 N ATOM 95 CD2 HIS A 8 -2.590 -15.160 9.370 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.595 -16.008 9.045 1.00 0.00 C ATOM 97 NE2 HIS A 8 -1.428 -15.573 9.973 1.00 0.00 N ATOM 0 H HIS A 8 -4.074 -12.767 7.337 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.856 -13.843 6.041 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.371 -14.879 7.298 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.465 -15.992 6.293 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.459 -14.754 9.865 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.398 -16.396 9.219 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.239 -15.548 10.975 1.00 0.00 H new ATOM 105 N GLY A 9 -4.471 -13.589 4.154 1.00 0.00 N ATOM 106 CA GLY A 9 -4.960 -13.774 2.801 1.00 0.00 C ATOM 107 C GLY A 9 -6.331 -14.420 2.762 1.00 0.00 C ATOM 108 O GLY A 9 -7.303 -13.805 2.322 1.00 0.00 O ATOM 0 H GLY A 9 -5.040 -12.973 4.735 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.003 -12.808 2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.255 -14.392 2.245 1.00 0.00 H new ATOM 112 N HIS A 10 -6.410 -15.664 3.223 1.00 0.00 N ATOM 113 CA HIS A 10 -7.672 -16.395 3.239 1.00 0.00 C ATOM 114 C HIS A 10 -8.627 -15.808 4.274 1.00 0.00 C ATOM 115 O HIS A 10 -9.832 -16.057 4.232 1.00 0.00 O ATOM 116 CB HIS A 10 -7.425 -17.875 3.536 1.00 0.00 C ATOM 117 CG HIS A 10 -6.571 -18.109 4.744 1.00 0.00 C ATOM 118 ND1 HIS A 10 -5.327 -18.700 4.682 1.00 0.00 N ATOM 119 CD2 HIS A 10 -6.788 -17.825 6.049 1.00 0.00 C ATOM 120 CE1 HIS A 10 -4.816 -18.773 5.898 1.00 0.00 C ATOM 121 NE2 HIS A 10 -5.682 -18.248 6.746 1.00 0.00 N ATOM 0 H HIS A 10 -5.615 -16.187 3.590 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.130 -16.302 2.254 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -8.384 -18.374 3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.950 -18.336 2.670 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.666 -17.354 6.465 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.854 -19.191 6.155 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.551 -18.169 7.754 1.00 0.00 H new ATOM 129 N ILE A 11 -8.080 -15.030 5.202 1.00 0.00 N ATOM 130 CA ILE A 11 -8.883 -14.408 6.247 1.00 0.00 C ATOM 131 C ILE A 11 -9.854 -13.388 5.661 1.00 0.00 C ATOM 132 O ILE A 11 -11.044 -13.396 5.974 1.00 0.00 O ATOM 133 CB ILE A 11 -7.998 -13.713 7.298 1.00 0.00 C ATOM 134 CG1 ILE A 11 -7.080 -14.731 7.978 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.861 -12.999 8.329 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.633 -15.269 9.280 1.00 0.00 C ATOM 0 H ILE A 11 -7.084 -14.816 5.251 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.447 -15.207 6.729 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.378 -12.971 6.795 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.905 -15.563 7.296 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.113 -14.266 8.168 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.221 -12.513 9.065 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.477 -12.249 7.832 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.504 -13.723 8.829 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.930 -15.985 9.706 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.782 -14.446 9.980 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.586 -15.764 9.094 1.00 0.00 H new ATOM 148 N CYS A 12 -9.337 -12.511 4.807 1.00 0.00 N ATOM 149 CA CYS A 12 -10.156 -11.484 4.175 1.00 0.00 C ATOM 150 C CYS A 12 -11.333 -12.110 3.431 1.00 0.00 C ATOM 151 O CYS A 12 -12.483 -11.721 3.631 1.00 0.00 O ATOM 152 CB CYS A 12 -9.312 -10.652 3.208 1.00 0.00 C ATOM 153 SG CYS A 12 -7.767 -10.013 3.931 1.00 0.00 S ATOM 0 H CYS A 12 -8.354 -12.491 4.537 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.547 -10.833 4.957 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.069 -11.262 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.909 -9.812 2.852 1.00 0.00 H new ATOM 158 N GLU A 13 -11.035 -13.080 2.572 1.00 0.00 N ATOM 159 CA GLU A 13 -12.068 -13.758 1.798 1.00 0.00 C ATOM 160 C GLU A 13 -12.986 -14.568 2.709 1.00 0.00 C ATOM 161 O GLU A 13 -14.206 -14.559 2.545 1.00 0.00 O ATOM 162 CB GLU A 13 -11.433 -14.674 0.750 1.00 0.00 C ATOM 163 CG GLU A 13 -11.202 -13.997 -0.590 1.00 0.00 C ATOM 164 CD GLU A 13 -11.254 -14.971 -1.752 1.00 0.00 C ATOM 165 OE1 GLU A 13 -10.340 -15.815 -1.860 1.00 0.00 O ATOM 166 OE2 GLU A 13 -12.208 -14.887 -2.553 1.00 0.00 O ATOM 0 H GLU A 13 -10.087 -13.414 2.395 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.664 -12.999 1.292 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.480 -15.042 1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -12.074 -15.543 0.603 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.955 -13.222 -0.736 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -10.232 -13.501 -0.580 1.00 0.00 H new ATOM 173 N SER A 14 -12.390 -15.269 3.668 1.00 0.00 N ATOM 174 CA SER A 14 -13.153 -16.089 4.603 1.00 0.00 C ATOM 175 C SER A 14 -14.273 -15.278 5.247 1.00 0.00 C ATOM 176 O SER A 14 -15.399 -15.756 5.387 1.00 0.00 O ATOM 177 CB SER A 14 -12.232 -16.657 5.684 1.00 0.00 C ATOM 178 OG SER A 14 -12.957 -17.455 6.604 1.00 0.00 O ATOM 0 H SER A 14 -11.381 -15.286 3.818 1.00 0.00 H new ATOM 0 HA SER A 14 -13.599 -16.913 4.046 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.447 -17.254 5.220 1.00 0.00 H new ATOM 0 HB3 SER A 14 -11.741 -15.841 6.214 1.00 0.00 H new ATOM 0 HG SER A 14 -13.125 -16.941 7.421 1.00 0.00 H new ATOM 184 N PHE A 15 -13.956 -14.048 5.637 1.00 0.00 N ATOM 185 CA PHE A 15 -14.935 -13.170 6.268 1.00 0.00 C ATOM 186 C PHE A 15 -15.018 -11.834 5.536 1.00 0.00 C ATOM 187 O PHE A 15 -15.017 -10.771 6.158 1.00 0.00 O ATOM 188 CB PHE A 15 -14.572 -12.939 7.736 1.00 0.00 C ATOM 189 CG PHE A 15 -14.350 -14.209 8.506 1.00 0.00 C ATOM 190 CD1 PHE A 15 -13.095 -14.796 8.552 1.00 0.00 C ATOM 191 CD2 PHE A 15 -15.394 -14.816 9.184 1.00 0.00 C ATOM 192 CE1 PHE A 15 -12.888 -15.965 9.259 1.00 0.00 C ATOM 193 CE2 PHE A 15 -15.193 -15.986 9.893 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.937 -16.560 9.931 1.00 0.00 C ATOM 0 H PHE A 15 -13.029 -13.636 5.527 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.910 -13.655 6.214 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.669 -12.330 7.787 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.369 -12.369 8.214 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -12.270 -14.335 8.030 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -16.377 -14.370 9.159 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.906 -16.413 9.286 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -16.016 -16.450 10.416 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.776 -17.473 10.485 1.00 0.00 H new ATOM 204 N LYS A 16 -15.088 -11.895 4.211 1.00 0.00 N ATOM 205 CA LYS A 16 -15.172 -10.692 3.392 1.00 0.00 C ATOM 206 C LYS A 16 -16.528 -10.013 3.560 1.00 0.00 C ATOM 207 O LYS A 16 -16.628 -8.787 3.519 1.00 0.00 O ATOM 208 CB LYS A 16 -14.942 -11.036 1.918 1.00 0.00 C ATOM 209 CG LYS A 16 -15.820 -12.168 1.413 1.00 0.00 C ATOM 210 CD LYS A 16 -16.598 -11.760 0.174 1.00 0.00 C ATOM 211 CE LYS A 16 -17.962 -11.190 0.533 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.648 -10.604 -0.651 1.00 0.00 N ATOM 0 H LYS A 16 -15.088 -12.766 3.681 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.396 -10.002 3.724 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.126 -10.148 1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.896 -11.308 1.776 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.201 -13.036 1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.515 -12.469 2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.029 -11.018 -0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.724 -12.624 -0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.583 -11.977 0.960 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -17.845 -10.425 1.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -19.574 -10.227 -0.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -18.067 -9.836 -1.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.783 -11.340 -1.373 1.00 0.00 H new ATOM 226 N SER A 17 -17.568 -10.817 3.752 1.00 0.00 N ATOM 227 CA SER A 17 -18.918 -10.294 3.925 1.00 0.00 C ATOM 228 C SER A 17 -19.101 -9.713 5.324 1.00 0.00 C ATOM 229 O SER A 17 -20.102 -9.057 5.610 1.00 0.00 O ATOM 230 CB SER A 17 -19.951 -11.395 3.679 1.00 0.00 C ATOM 231 OG SER A 17 -21.175 -10.853 3.215 1.00 0.00 O ATOM 0 H SER A 17 -17.502 -11.834 3.792 1.00 0.00 H new ATOM 0 HA SER A 17 -19.067 -9.497 3.197 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.564 -12.104 2.948 1.00 0.00 H new ATOM 0 HB3 SER A 17 -20.122 -11.950 4.601 1.00 0.00 H new ATOM 0 HG SER A 17 -21.817 -11.578 3.064 1.00 0.00 H new ATOM 237 N PHE A 18 -18.124 -9.959 6.191 1.00 0.00 N ATOM 238 CA PHE A 18 -18.176 -9.462 7.561 1.00 0.00 C ATOM 239 C PHE A 18 -17.484 -8.107 7.675 1.00 0.00 C ATOM 240 O PHE A 18 -17.367 -7.546 8.765 1.00 0.00 O ATOM 241 CB PHE A 18 -17.521 -10.463 8.515 1.00 0.00 C ATOM 242 CG PHE A 18 -18.207 -11.799 8.544 1.00 0.00 C ATOM 243 CD1 PHE A 18 -18.041 -12.701 7.506 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.017 -12.153 9.611 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.670 -13.932 7.531 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.649 -13.382 9.641 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.476 -14.272 8.599 1.00 0.00 C ATOM 0 H PHE A 18 -17.288 -10.499 5.969 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.224 -9.340 7.836 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.480 -10.604 8.223 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.516 -10.044 9.521 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.413 -12.440 6.667 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.156 -11.461 10.428 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.531 -14.627 6.716 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.278 -13.646 10.479 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.970 -15.232 8.620 1.00 0.00 H new ATOM 257 N CYS A 19 -17.026 -7.586 6.541 1.00 0.00 N ATOM 258 CA CYS A 19 -16.345 -6.298 6.511 1.00 0.00 C ATOM 259 C CYS A 19 -17.281 -5.176 6.953 1.00 0.00 C ATOM 260 O CYS A 19 -16.844 -4.174 7.519 1.00 0.00 O ATOM 261 CB CYS A 19 -15.815 -6.010 5.105 1.00 0.00 C ATOM 262 SG CYS A 19 -14.221 -6.810 4.733 1.00 0.00 S ATOM 0 H CYS A 19 -17.115 -8.037 5.630 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.507 -6.343 7.206 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.554 -6.340 4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.706 -4.932 4.983 1.00 0.00 H new ATOM 267 N LYS A 20 -18.571 -5.353 6.690 1.00 0.00 N ATOM 268 CA LYS A 20 -19.571 -4.358 7.060 1.00 0.00 C ATOM 269 C LYS A 20 -20.183 -4.682 8.420 1.00 0.00 C ATOM 270 O LYS A 20 -21.258 -4.188 8.761 1.00 0.00 O ATOM 271 CB LYS A 20 -20.670 -4.289 5.998 1.00 0.00 C ATOM 272 CG LYS A 20 -21.343 -5.625 5.731 1.00 0.00 C ATOM 273 CD LYS A 20 -21.464 -5.900 4.241 1.00 0.00 C ATOM 274 CE LYS A 20 -20.109 -6.200 3.618 1.00 0.00 C ATOM 275 NZ LYS A 20 -20.234 -6.624 2.196 1.00 0.00 N ATOM 0 H LYS A 20 -18.949 -6.177 6.222 1.00 0.00 H new ATOM 0 HA LYS A 20 -19.076 -3.389 7.125 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.424 -3.568 6.314 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.242 -3.915 5.068 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.770 -6.423 6.204 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -22.334 -5.632 6.185 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -22.135 -6.744 4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -21.911 -5.038 3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -19.477 -5.314 3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -19.613 -6.985 4.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.289 -6.819 1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -20.816 -7.484 2.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -20.684 -5.865 1.646 1.00 0.00 H new ATOM 289 N ASP A 21 -19.491 -5.513 9.191 1.00 0.00 N ATOM 290 CA ASP A 21 -19.966 -5.901 10.515 1.00 0.00 C ATOM 291 C ASP A 21 -19.663 -4.813 11.541 1.00 0.00 C ATOM 292 O ASP A 21 -18.527 -4.354 11.656 1.00 0.00 O ATOM 293 CB ASP A 21 -19.320 -7.219 10.945 1.00 0.00 C ATOM 294 CG ASP A 21 -20.127 -7.939 12.008 1.00 0.00 C ATOM 295 OD1 ASP A 21 -21.278 -8.328 11.718 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.607 -8.115 13.129 1.00 0.00 O ATOM 0 H ASP A 21 -18.600 -5.931 8.923 1.00 0.00 H new ATOM 0 HA ASP A 21 -21.046 -6.035 10.462 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -19.210 -7.867 10.076 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.318 -7.022 11.325 1.00 0.00 H new ATOM 301 N SER A 22 -20.688 -4.406 12.283 1.00 0.00 N ATOM 302 CA SER A 22 -20.533 -3.368 13.296 1.00 0.00 C ATOM 303 C SER A 22 -19.949 -3.947 14.581 1.00 0.00 C ATOM 304 O SER A 22 -20.533 -3.816 15.656 1.00 0.00 O ATOM 305 CB SER A 22 -21.880 -2.705 13.588 1.00 0.00 C ATOM 306 OG SER A 22 -22.136 -1.648 12.679 1.00 0.00 O ATOM 0 H SER A 22 -21.634 -4.779 12.202 1.00 0.00 H new ATOM 0 HA SER A 22 -19.844 -2.617 12.909 1.00 0.00 H new ATOM 0 HB2 SER A 22 -22.676 -3.447 13.522 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.886 -2.321 14.608 1.00 0.00 H new ATOM 0 HG SER A 22 -23.004 -1.242 12.886 1.00 0.00 H new ATOM 312 N GLY A 23 -18.790 -4.588 14.461 1.00 0.00 N ATOM 313 CA GLY A 23 -18.145 -5.178 15.620 1.00 0.00 C ATOM 314 C GLY A 23 -16.636 -5.213 15.488 1.00 0.00 C ATOM 315 O GLY A 23 -16.064 -4.528 14.640 1.00 0.00 O ATOM 0 H GLY A 23 -18.286 -4.709 13.582 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.416 -4.611 16.511 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.518 -6.192 15.762 1.00 0.00 H new ATOM 319 N ARG A 24 -15.988 -6.013 16.329 1.00 0.00 N ATOM 320 CA ARG A 24 -14.536 -6.133 16.304 1.00 0.00 C ATOM 321 C ARG A 24 -14.070 -6.840 15.035 1.00 0.00 C ATOM 322 O ARG A 24 -13.013 -6.526 14.490 1.00 0.00 O ATOM 323 CB ARG A 24 -14.044 -6.897 17.535 1.00 0.00 C ATOM 324 CG ARG A 24 -14.418 -8.370 17.527 1.00 0.00 C ATOM 325 CD ARG A 24 -13.290 -9.228 16.974 1.00 0.00 C ATOM 326 NE ARG A 24 -12.301 -9.557 17.997 1.00 0.00 N ATOM 327 CZ ARG A 24 -11.458 -10.579 17.902 1.00 0.00 C ATOM 328 NH1 ARG A 24 -11.484 -11.367 16.835 1.00 0.00 N ATOM 329 NH2 ARG A 24 -10.587 -10.815 18.874 1.00 0.00 N ATOM 0 H ARG A 24 -16.446 -6.588 17.036 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.114 -5.128 16.316 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.960 -6.806 17.599 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.456 -6.431 18.430 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.658 -8.691 18.541 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.316 -8.515 16.926 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.703 -10.148 16.560 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.802 -8.701 16.154 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.255 -8.970 18.830 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.152 -11.189 16.085 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.836 -12.151 16.764 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.564 -10.211 19.696 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.940 -11.600 18.800 1.00 0.00 H new ATOM 343 N ASN A 25 -14.867 -7.796 14.570 1.00 0.00 N ATOM 344 CA ASN A 25 -14.536 -8.549 13.365 1.00 0.00 C ATOM 345 C ASN A 25 -14.507 -7.635 12.144 1.00 0.00 C ATOM 346 O ASN A 25 -13.652 -7.775 11.270 1.00 0.00 O ATOM 347 CB ASN A 25 -15.548 -9.676 13.148 1.00 0.00 C ATOM 348 CG ASN A 25 -15.126 -10.968 13.821 1.00 0.00 C ATOM 349 OD1 ASN A 25 -13.993 -11.422 13.663 1.00 0.00 O ATOM 350 ND2 ASN A 25 -16.039 -11.567 14.576 1.00 0.00 N ATOM 0 H ASN A 25 -15.747 -8.068 15.009 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.544 -8.981 13.498 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.519 -9.368 13.535 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.671 -9.849 12.079 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -15.813 -12.440 15.053 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -16.966 -11.155 14.679 1.00 0.00 H new ATOM 357 N GLY A 26 -15.448 -6.697 12.090 1.00 0.00 N ATOM 358 CA GLY A 26 -15.513 -5.774 10.973 1.00 0.00 C ATOM 359 C GLY A 26 -14.336 -4.819 10.941 1.00 0.00 C ATOM 360 O GLY A 26 -13.693 -4.649 9.905 1.00 0.00 O ATOM 0 H GLY A 26 -16.167 -6.560 12.801 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.545 -6.338 10.041 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.439 -5.202 11.031 1.00 0.00 H new ATOM 364 N VAL A 27 -14.053 -4.192 12.079 1.00 0.00 N ATOM 365 CA VAL A 27 -12.946 -3.249 12.177 1.00 0.00 C ATOM 366 C VAL A 27 -11.624 -3.912 11.806 1.00 0.00 C ATOM 367 O VAL A 27 -10.837 -3.365 11.034 1.00 0.00 O ATOM 368 CB VAL A 27 -12.833 -2.663 13.597 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.668 -1.688 13.681 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.135 -1.987 13.999 1.00 0.00 C ATOM 0 H VAL A 27 -14.575 -4.321 12.946 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.154 -2.442 11.474 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.644 -3.479 14.294 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.604 -1.284 14.691 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.741 -2.207 13.438 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.824 -0.873 12.974 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.037 -1.579 15.005 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.357 -1.181 13.300 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.945 -2.717 13.981 1.00 0.00 H new ATOM 380 N LYS A 28 -11.386 -5.095 12.362 1.00 0.00 N ATOM 381 CA LYS A 28 -10.160 -5.836 12.089 1.00 0.00 C ATOM 382 C LYS A 28 -10.089 -6.249 10.622 1.00 0.00 C ATOM 383 O LYS A 28 -9.003 -6.438 10.072 1.00 0.00 O ATOM 384 CB LYS A 28 -10.079 -7.076 12.983 1.00 0.00 C ATOM 385 CG LYS A 28 -9.890 -6.752 14.455 1.00 0.00 C ATOM 386 CD LYS A 28 -10.482 -7.833 15.344 1.00 0.00 C ATOM 387 CE LYS A 28 -9.416 -8.804 15.827 1.00 0.00 C ATOM 388 NZ LYS A 28 -9.389 -10.049 15.009 1.00 0.00 N ATOM 0 H LYS A 28 -12.026 -5.561 13.005 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.315 -5.183 12.306 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.991 -7.661 12.862 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.252 -7.702 12.648 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.827 -6.643 14.671 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.361 -5.795 14.681 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.971 -7.372 16.202 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.249 -8.378 14.794 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.440 -8.321 15.786 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.602 -9.059 16.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.916 -10.805 15.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.363 -10.339 14.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.869 -9.873 14.126 1.00 0.00 H new ATOM 402 N LEU A 29 -11.251 -6.387 9.994 1.00 0.00 N ATOM 403 CA LEU A 29 -11.320 -6.776 8.590 1.00 0.00 C ATOM 404 C LEU A 29 -10.902 -5.622 7.684 1.00 0.00 C ATOM 405 O LEU A 29 -10.117 -5.804 6.753 1.00 0.00 O ATOM 406 CB LEU A 29 -12.738 -7.229 8.235 1.00 0.00 C ATOM 407 CG LEU A 29 -13.070 -8.691 8.537 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.574 -8.913 8.508 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.374 -9.612 7.546 1.00 0.00 C ATOM 0 H LEU A 29 -12.158 -6.235 10.435 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.630 -7.605 8.434 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.445 -6.598 8.773 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.899 -7.053 7.171 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.707 -8.927 9.537 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.792 -9.959 8.725 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.050 -8.280 9.257 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.960 -8.659 7.521 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.622 -10.648 7.776 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.706 -9.376 6.535 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.295 -9.473 7.616 1.00 0.00 H new ATOM 421 N ARG A 30 -11.429 -4.435 7.964 1.00 0.00 N ATOM 422 CA ARG A 30 -11.109 -3.251 7.175 1.00 0.00 C ATOM 423 C ARG A 30 -9.654 -2.841 7.376 1.00 0.00 C ATOM 424 O ARG A 30 -9.102 -2.069 6.592 1.00 0.00 O ATOM 425 CB ARG A 30 -12.034 -2.094 7.555 1.00 0.00 C ATOM 426 CG ARG A 30 -13.497 -2.352 7.235 1.00 0.00 C ATOM 427 CD ARG A 30 -14.167 -1.116 6.654 1.00 0.00 C ATOM 428 NE ARG A 30 -15.174 -0.565 7.557 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.156 0.238 7.160 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.261 0.581 5.884 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.034 0.699 8.041 1.00 0.00 N ATOM 0 H ARG A 30 -12.080 -4.267 8.731 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.257 -3.495 6.123 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.934 -1.896 8.622 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.710 -1.194 7.032 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.576 -3.177 6.527 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.020 -2.659 8.141 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.412 -0.358 6.447 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.633 -1.370 5.702 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.121 -0.810 8.546 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.587 0.229 5.204 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.016 1.197 5.582 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.956 0.437 9.024 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.787 1.315 7.736 1.00 0.00 H new ATOM 445 N ALA A 31 -9.038 -3.362 8.433 1.00 0.00 N ATOM 446 CA ALA A 31 -7.647 -3.051 8.736 1.00 0.00 C ATOM 447 C ALA A 31 -6.702 -4.027 8.043 1.00 0.00 C ATOM 448 O ALA A 31 -5.802 -3.620 7.310 1.00 0.00 O ATOM 449 CB ALA A 31 -7.417 -3.071 10.240 1.00 0.00 C ATOM 0 H ALA A 31 -9.481 -4.001 9.093 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.435 -2.050 8.359 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.374 -2.837 10.452 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.059 -2.330 10.716 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.653 -4.061 10.631 1.00 0.00 H new ATOM 455 N ASN A 32 -6.914 -5.318 8.280 1.00 0.00 N ATOM 456 CA ASN A 32 -6.080 -6.352 7.679 1.00 0.00 C ATOM 457 C ASN A 32 -6.469 -6.587 6.222 1.00 0.00 C ATOM 458 O ASN A 32 -5.754 -7.258 5.477 1.00 0.00 O ATOM 459 CB ASN A 32 -6.202 -7.658 8.467 1.00 0.00 C ATOM 460 CG ASN A 32 -5.843 -7.485 9.931 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.749 -7.028 10.263 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.766 -7.850 10.813 1.00 0.00 N ATOM 0 H ASN A 32 -7.656 -5.672 8.884 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.045 -6.011 7.710 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.222 -8.033 8.388 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.550 -8.410 8.022 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.582 -7.756 11.812 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.659 -8.224 10.492 1.00 0.00 H new ATOM 469 N CYS A 33 -7.607 -6.029 5.823 1.00 0.00 N ATOM 470 CA CYS A 33 -8.093 -6.176 4.456 1.00 0.00 C ATOM 471 C CYS A 33 -8.733 -4.881 3.964 1.00 0.00 C ATOM 472 O CYS A 33 -9.934 -4.829 3.701 1.00 0.00 O ATOM 473 CB CYS A 33 -9.104 -7.321 4.372 1.00 0.00 C ATOM 474 SG CYS A 33 -8.672 -8.770 5.388 1.00 0.00 S ATOM 0 H CYS A 33 -8.210 -5.471 6.427 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.240 -6.405 3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.082 -6.952 4.682 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.197 -7.634 3.332 1.00 0.00 H new ATOM 479 N LYS A 34 -7.921 -3.836 3.841 1.00 0.00 N ATOM 480 CA LYS A 34 -8.406 -2.541 3.379 1.00 0.00 C ATOM 481 C LYS A 34 -8.918 -2.631 1.946 1.00 0.00 C ATOM 482 O LYS A 34 -9.669 -1.769 1.488 1.00 0.00 O ATOM 483 CB LYS A 34 -7.292 -1.495 3.469 1.00 0.00 C ATOM 484 CG LYS A 34 -6.509 -1.550 4.769 1.00 0.00 C ATOM 485 CD LYS A 34 -6.184 -0.157 5.283 1.00 0.00 C ATOM 486 CE LYS A 34 -4.692 0.128 5.215 1.00 0.00 C ATOM 487 NZ LYS A 34 -4.414 1.570 4.968 1.00 0.00 N ATOM 0 H LYS A 34 -6.924 -3.861 4.055 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.232 -2.240 4.023 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.605 -1.636 2.635 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.728 -0.502 3.359 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.086 -2.091 5.520 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.585 -2.107 4.615 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.724 0.584 4.694 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.528 -0.059 6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.221 -0.178 6.149 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.244 -0.470 4.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.386 1.724 4.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.842 1.856 4.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.820 2.139 5.739 1.00 0.00 H new ATOM 501 N LYS A 35 -8.510 -3.681 1.241 1.00 0.00 N ATOM 502 CA LYS A 35 -8.930 -3.886 -0.140 1.00 0.00 C ATOM 503 C LYS A 35 -10.161 -4.783 -0.207 1.00 0.00 C ATOM 504 O LYS A 35 -11.191 -4.402 -0.763 1.00 0.00 O ATOM 505 CB LYS A 35 -7.791 -4.505 -0.954 1.00 0.00 C ATOM 506 CG LYS A 35 -8.179 -4.845 -2.383 1.00 0.00 C ATOM 507 CD LYS A 35 -7.837 -6.285 -2.726 1.00 0.00 C ATOM 508 CE LYS A 35 -8.984 -6.974 -3.448 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.497 -7.990 -4.421 1.00 0.00 N ATOM 0 H LYS A 35 -7.888 -4.404 1.604 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.186 -2.915 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.949 -3.813 -0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.449 -5.411 -0.454 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.248 -4.682 -2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.664 -4.174 -3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.945 -6.309 -3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.600 -6.831 -1.813 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.636 -7.454 -2.718 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.584 -6.229 -3.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.309 -8.437 -4.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.895 -7.529 -5.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.946 -8.715 -3.919 1.00 0.00 H new ATOM 523 N THR A 36 -10.050 -5.978 0.366 1.00 0.00 N ATOM 524 CA THR A 36 -11.154 -6.929 0.372 1.00 0.00 C ATOM 525 C THR A 36 -12.438 -6.277 0.870 1.00 0.00 C ATOM 526 O THR A 36 -13.537 -6.655 0.462 1.00 0.00 O ATOM 527 CB THR A 36 -10.837 -8.152 1.253 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.570 -8.707 0.884 1.00 0.00 O ATOM 529 CG2 THR A 36 -11.920 -9.212 1.117 1.00 0.00 C ATOM 0 H THR A 36 -9.206 -6.310 0.832 1.00 0.00 H new ATOM 0 HA THR A 36 -11.293 -7.259 -0.658 1.00 0.00 H new ATOM 0 HB THR A 36 -10.800 -7.824 2.292 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.858 -8.069 1.099 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.674 -10.066 1.748 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.878 -8.795 1.427 1.00 0.00 H new ATOM 0 HG23 THR A 36 -11.984 -9.535 0.078 1.00 0.00 H new ATOM 537 N CYS A 37 -12.294 -5.295 1.753 1.00 0.00 N ATOM 538 CA CYS A 37 -13.443 -4.589 2.307 1.00 0.00 C ATOM 539 C CYS A 37 -13.861 -3.435 1.401 1.00 0.00 C ATOM 540 O CYS A 37 -15.039 -3.085 1.327 1.00 0.00 O ATOM 541 CB CYS A 37 -13.117 -4.060 3.706 1.00 0.00 C ATOM 542 SG CYS A 37 -12.906 -5.363 4.962 1.00 0.00 S ATOM 0 H CYS A 37 -11.392 -4.970 2.101 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.272 -5.293 2.375 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.203 -3.468 3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -13.915 -3.389 4.024 1.00 0.00 H new ATOM 547 N GLY A 38 -12.888 -2.849 0.710 1.00 0.00 N ATOM 548 CA GLY A 38 -13.175 -1.741 -0.183 1.00 0.00 C ATOM 549 C GLY A 38 -12.950 -0.394 0.474 1.00 0.00 C ATOM 550 O GLY A 38 -13.899 0.262 0.904 1.00 0.00 O ATOM 0 H GLY A 38 -11.906 -3.122 0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.545 -1.820 -1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -14.209 -1.809 -0.521 1.00 0.00 H new ATOM 554 N LEU A 39 -11.690 0.021 0.553 1.00 0.00 N ATOM 555 CA LEU A 39 -11.342 1.299 1.164 1.00 0.00 C ATOM 556 C LEU A 39 -10.355 2.069 0.292 1.00 0.00 C ATOM 557 O LEU A 39 -9.852 3.121 0.685 1.00 0.00 O ATOM 558 CB LEU A 39 -10.746 1.077 2.555 1.00 0.00 C ATOM 559 CG LEU A 39 -11.694 0.504 3.608 1.00 0.00 C ATOM 560 CD1 LEU A 39 -10.936 -0.384 4.583 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.408 1.625 4.349 1.00 0.00 C ATOM 0 H LEU A 39 -10.893 -0.509 0.202 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.254 1.889 1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.893 0.406 2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.363 2.030 2.920 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.443 -0.105 3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.628 -0.783 5.325 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.472 -1.207 4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.164 0.201 5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.079 1.199 5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.673 2.260 4.843 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.984 2.220 3.641 1.00 0.00 H new ATOM 573 N CYS A 40 -10.084 1.538 -0.896 1.00 0.00 N ATOM 574 CA CYS A 40 -9.159 2.174 -1.826 1.00 0.00 C ATOM 575 C CYS A 40 -9.752 3.464 -2.386 1.00 0.00 C ATOM 576 O CYS A 40 -10.951 3.713 -2.258 1.00 0.00 O ATOM 577 CB CYS A 40 -8.815 1.219 -2.970 1.00 0.00 C ATOM 578 SG CYS A 40 -8.399 -0.470 -2.429 1.00 0.00 S ATOM 0 H CYS A 40 -10.493 0.668 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.247 2.420 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.661 1.171 -3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.973 1.627 -3.529 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.125 -1.203 -3.467 1.00 0.00 H new