USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 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 3 SER OG : rot 13:sc= 2.07! USER MOD Single : A 13 HIS : no HE2:sc= -1.89 K(o=-1.9,f=-3.3!) USER MOD Single : A 14 ASN : amide:sc= -5.38! C(o=-5.4!,f=-5.1!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 155:sc= -0.185 (180deg=-0.844) USER MOD Single : A 23 THR OG1 : rot -50:sc= 0.048 USER MOD Single : A 30 THR OG1 : rot -140:sc= -0.0337 USER MOD Single : A 36 LYS NZ :NH3+ 144:sc= -3.11 (180deg=-7.7!) USER MOD Single : A 37 HIS : no HD1:sc= -0.717 K(o=-0.72,f=-1.8!) USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= -0.0473 (180deg=-0.431) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 2 6.884 11.825 1.628 1.00 0.00 N ATOM 2 CA LEU A 2 7.484 11.593 2.972 1.00 0.00 C ATOM 3 C LEU A 2 7.596 10.085 3.214 1.00 0.00 C ATOM 4 O LEU A 2 6.666 9.340 2.982 1.00 0.00 O ATOM 5 CB LEU A 2 6.584 12.242 4.039 1.00 0.00 C ATOM 6 CG LEU A 2 7.064 11.903 5.467 1.00 0.00 C ATOM 7 CD1 LEU A 2 8.548 12.281 5.652 1.00 0.00 C ATOM 8 CD2 LEU A 2 6.205 12.684 6.471 1.00 0.00 C ATOM 0 HA LEU A 2 8.478 12.036 3.027 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.579 13.323 3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.558 11.899 3.908 1.00 0.00 H new ATOM 0 HG LEU A 2 6.963 10.830 5.633 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.863 12.033 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.156 11.727 4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.675 13.351 5.484 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.532 12.455 7.485 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.313 13.753 6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.159 12.399 6.354 1.00 0.00 H new ATOM 20 N SER A 3 8.731 9.631 3.679 1.00 0.00 N ATOM 21 CA SER A 3 8.916 8.171 3.942 1.00 0.00 C ATOM 22 C SER A 3 8.482 7.346 2.713 1.00 0.00 C ATOM 23 O SER A 3 7.470 6.676 2.763 1.00 0.00 O ATOM 24 CB SER A 3 8.072 7.765 5.154 1.00 0.00 C ATOM 25 OG SER A 3 6.697 7.747 4.792 1.00 0.00 O ATOM 0 H SER A 3 9.543 10.212 3.889 1.00 0.00 H new ATOM 0 HA SER A 3 9.970 7.976 4.142 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.378 6.781 5.510 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.234 8.465 5.974 1.00 0.00 H new ATOM 0 HG SER A 3 6.615 7.801 3.817 1.00 0.00 H new ATOM 31 N PRO A 4 9.251 7.407 1.637 1.00 0.00 N ATOM 32 CA PRO A 4 8.915 6.650 0.412 1.00 0.00 C ATOM 33 C PRO A 4 9.129 5.142 0.653 1.00 0.00 C ATOM 34 O PRO A 4 9.245 4.369 -0.277 1.00 0.00 O ATOM 35 CB PRO A 4 9.888 7.200 -0.672 1.00 0.00 C ATOM 36 CG PRO A 4 10.920 8.124 0.055 1.00 0.00 C ATOM 37 CD PRO A 4 10.487 8.222 1.544 1.00 0.00 C ATOM 0 HA PRO A 4 7.875 6.768 0.109 1.00 0.00 H new ATOM 0 HB2 PRO A 4 10.397 6.382 -1.182 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.341 7.758 -1.432 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.926 7.713 -0.026 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.941 9.112 -0.405 1.00 0.00 H new ATOM 0 HD2 PRO A 4 11.263 7.840 2.207 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.301 9.256 1.834 1.00 0.00 H new ATOM 45 N ALA A 5 9.187 4.724 1.890 1.00 0.00 N ATOM 46 CA ALA A 5 9.398 3.277 2.182 1.00 0.00 C ATOM 47 C ALA A 5 8.318 2.440 1.491 1.00 0.00 C ATOM 48 O ALA A 5 8.466 1.247 1.313 1.00 0.00 O ATOM 49 CB ALA A 5 9.324 3.051 3.694 1.00 0.00 C ATOM 0 H ALA A 5 9.097 5.323 2.711 1.00 0.00 H new ATOM 0 HA ALA A 5 10.377 2.975 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.478 1.994 3.912 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.097 3.640 4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.344 3.358 4.060 1.00 0.00 H new ATOM 55 N ILE A 6 7.229 3.051 1.105 1.00 0.00 N ATOM 56 CA ILE A 6 6.142 2.282 0.432 1.00 0.00 C ATOM 57 C ILE A 6 6.611 1.839 -0.944 1.00 0.00 C ATOM 58 O ILE A 6 6.286 0.758 -1.398 1.00 0.00 O ATOM 59 CB ILE A 6 4.885 3.150 0.338 1.00 0.00 C ATOM 60 CG1 ILE A 6 4.427 3.481 1.768 1.00 0.00 C ATOM 61 CG2 ILE A 6 3.775 2.385 -0.401 1.00 0.00 C ATOM 62 CD1 ILE A 6 3.291 4.512 1.734 1.00 0.00 C ATOM 0 H ILE A 6 7.046 4.047 1.226 1.00 0.00 H new ATOM 0 HA ILE A 6 5.899 1.392 1.012 1.00 0.00 H new ATOM 0 HB ILE A 6 5.099 4.066 -0.213 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.090 2.574 2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.265 3.871 2.345 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.883 3.009 -0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.114 2.133 -1.406 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.540 1.470 0.143 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.975 4.739 2.752 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.642 5.424 1.251 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.448 4.106 1.174 1.00 0.00 H new ATOM 74 N ARG A 7 7.403 2.636 -1.602 1.00 0.00 N ATOM 75 CA ARG A 7 7.919 2.215 -2.935 1.00 0.00 C ATOM 76 C ARG A 7 8.703 0.918 -2.730 1.00 0.00 C ATOM 77 O ARG A 7 8.663 0.007 -3.536 1.00 0.00 O ATOM 78 CB ARG A 7 8.845 3.297 -3.499 1.00 0.00 C ATOM 79 CG ARG A 7 9.277 2.914 -4.916 1.00 0.00 C ATOM 80 CD ARG A 7 10.107 4.046 -5.521 1.00 0.00 C ATOM 81 NE ARG A 7 10.510 3.676 -6.912 1.00 0.00 N ATOM 82 CZ ARG A 7 10.983 4.582 -7.730 1.00 0.00 C ATOM 83 NH1 ARG A 7 11.109 5.821 -7.335 1.00 0.00 N ATOM 84 NH2 ARG A 7 11.330 4.247 -8.941 1.00 0.00 N ATOM 0 H ARG A 7 7.714 3.552 -1.280 1.00 0.00 H new ATOM 0 HA ARG A 7 7.099 2.065 -3.637 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.332 4.259 -3.512 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.720 3.411 -2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.860 1.994 -4.893 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.401 2.721 -5.535 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.529 4.970 -5.531 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.991 4.230 -4.911 1.00 0.00 H new ATOM 0 HE ARG A 7 10.416 2.710 -7.226 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.839 6.084 -6.387 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.478 6.525 -7.974 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.233 3.280 -9.250 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.699 4.952 -9.579 1.00 0.00 H new ATOM 98 N ARG A 8 9.396 0.830 -1.623 1.00 0.00 N ATOM 99 CA ARG A 8 10.179 -0.398 -1.305 1.00 0.00 C ATOM 100 C ARG A 8 9.219 -1.491 -0.815 1.00 0.00 C ATOM 101 O ARG A 8 8.938 -2.420 -1.529 1.00 0.00 O ATOM 102 CB ARG A 8 11.209 -0.067 -0.211 1.00 0.00 C ATOM 103 CG ARG A 8 11.943 -1.336 0.274 1.00 0.00 C ATOM 104 CD ARG A 8 12.544 -2.112 -0.911 1.00 0.00 C ATOM 105 NE ARG A 8 13.616 -3.024 -0.406 1.00 0.00 N ATOM 106 CZ ARG A 8 14.088 -3.978 -1.168 1.00 0.00 C ATOM 107 NH1 ARG A 8 13.628 -4.139 -2.380 1.00 0.00 N ATOM 108 NH2 ARG A 8 15.023 -4.768 -0.716 1.00 0.00 N ATOM 0 H ARG A 8 9.452 1.566 -0.919 1.00 0.00 H new ATOM 0 HA ARG A 8 10.702 -0.753 -2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.934 0.650 -0.597 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.707 0.409 0.631 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.734 -1.059 0.971 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.249 -1.976 0.818 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.768 -2.687 -1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.955 -1.419 -1.645 1.00 0.00 H new ATOM 0 HE ARG A 8 13.982 -2.902 0.538 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.899 -3.520 -2.735 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.998 -4.883 -2.971 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.385 -4.642 0.229 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.392 -5.512 -1.308 1.00 0.00 H new ATOM 122 N LEU A 9 8.723 -1.373 0.404 1.00 0.00 N ATOM 123 CA LEU A 9 7.774 -2.395 0.994 1.00 0.00 C ATOM 124 C LEU A 9 6.849 -2.996 -0.080 1.00 0.00 C ATOM 125 O LEU A 9 6.742 -4.200 -0.207 1.00 0.00 O ATOM 126 CB LEU A 9 6.928 -1.697 2.105 1.00 0.00 C ATOM 127 CG LEU A 9 6.645 -2.655 3.301 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.829 -2.668 4.284 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.360 -2.220 4.045 1.00 0.00 C ATOM 0 H LEU A 9 8.939 -0.596 1.029 1.00 0.00 H new ATOM 0 HA LEU A 9 8.353 -3.216 1.416 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.456 -0.813 2.464 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.984 -1.354 1.682 1.00 0.00 H new ATOM 0 HG LEU A 9 6.509 -3.660 2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.608 -3.344 5.110 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.727 -3.007 3.768 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.991 -1.662 4.671 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.175 -2.898 4.878 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.485 -1.206 4.424 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.514 -2.249 3.358 1.00 0.00 H new ATOM 141 N LEU A 10 6.186 -2.177 -0.850 1.00 0.00 N ATOM 142 CA LEU A 10 5.281 -2.728 -1.899 1.00 0.00 C ATOM 143 C LEU A 10 6.114 -3.604 -2.850 1.00 0.00 C ATOM 144 O LEU A 10 5.757 -4.726 -3.149 1.00 0.00 O ATOM 145 CB LEU A 10 4.611 -1.556 -2.659 1.00 0.00 C ATOM 146 CG LEU A 10 3.234 -1.965 -3.252 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.366 -3.260 -4.073 1.00 0.00 C ATOM 148 CD2 LEU A 10 2.173 -2.154 -2.136 1.00 0.00 C ATOM 0 H LEU A 10 6.231 -1.159 -0.800 1.00 0.00 H new ATOM 0 HA LEU A 10 4.495 -3.339 -1.454 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.479 -0.712 -1.982 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.268 -1.221 -3.462 1.00 0.00 H new ATOM 0 HG LEU A 10 2.902 -1.158 -3.906 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.393 -3.533 -4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.071 -3.103 -4.889 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.728 -4.063 -3.431 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.221 -2.440 -2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.501 -2.936 -1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.050 -1.220 -1.588 1.00 0.00 H new ATOM 160 N ALA A 11 7.231 -3.103 -3.314 1.00 0.00 N ATOM 161 CA ALA A 11 8.090 -3.912 -4.232 1.00 0.00 C ATOM 162 C ALA A 11 8.855 -4.969 -3.428 1.00 0.00 C ATOM 163 O ALA A 11 9.361 -5.929 -3.975 1.00 0.00 O ATOM 164 CB ALA A 11 9.087 -2.990 -4.938 1.00 0.00 C ATOM 0 H ALA A 11 7.585 -2.171 -3.098 1.00 0.00 H new ATOM 0 HA ALA A 11 7.461 -4.408 -4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.715 -3.578 -5.608 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.544 -2.240 -5.514 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.713 -2.495 -4.196 1.00 0.00 H new ATOM 170 N GLU A 12 8.941 -4.804 -2.136 1.00 0.00 N ATOM 171 CA GLU A 12 9.665 -5.800 -1.302 1.00 0.00 C ATOM 172 C GLU A 12 8.836 -7.093 -1.282 1.00 0.00 C ATOM 173 O GLU A 12 9.239 -8.113 -1.803 1.00 0.00 O ATOM 174 CB GLU A 12 9.816 -5.263 0.133 1.00 0.00 C ATOM 175 CG GLU A 12 10.870 -6.080 0.891 1.00 0.00 C ATOM 176 CD GLU A 12 10.989 -5.556 2.323 1.00 0.00 C ATOM 177 OE1 GLU A 12 11.740 -4.617 2.529 1.00 0.00 O ATOM 178 OE2 GLU A 12 10.329 -6.104 3.189 1.00 0.00 O ATOM 0 H GLU A 12 8.539 -4.020 -1.623 1.00 0.00 H new ATOM 0 HA GLU A 12 10.657 -5.989 -1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.107 -4.213 0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.859 -5.317 0.653 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.591 -7.134 0.900 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.833 -6.009 0.385 1.00 0.00 H new ATOM 185 N HIS A 13 7.672 -7.043 -0.672 1.00 0.00 N ATOM 186 CA HIS A 13 6.803 -8.246 -0.602 1.00 0.00 C ATOM 187 C HIS A 13 6.447 -8.753 -2.016 1.00 0.00 C ATOM 188 O HIS A 13 6.357 -9.942 -2.235 1.00 0.00 O ATOM 189 CB HIS A 13 5.551 -7.853 0.165 1.00 0.00 C ATOM 190 CG HIS A 13 5.966 -7.262 1.487 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.741 -7.962 2.402 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.748 -6.030 2.055 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.955 -7.149 3.455 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.370 -5.971 3.295 1.00 0.00 N ATOM 0 H HIS A 13 7.292 -6.211 -0.220 1.00 0.00 H new ATOM 0 HA HIS A 13 7.320 -9.062 -0.097 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.968 -7.131 -0.406 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.914 -8.724 0.322 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.085 -8.916 2.296 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.179 -5.229 1.605 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.534 -7.424 4.324 1.00 0.00 H new ATOM 202 N ASN A 14 6.267 -7.864 -2.973 1.00 0.00 N ATOM 203 CA ASN A 14 5.948 -8.274 -4.384 1.00 0.00 C ATOM 204 C ASN A 14 4.471 -8.693 -4.545 1.00 0.00 C ATOM 205 O ASN A 14 4.166 -9.856 -4.721 1.00 0.00 O ATOM 206 CB ASN A 14 6.879 -9.423 -4.845 1.00 0.00 C ATOM 207 CG ASN A 14 8.279 -9.214 -4.261 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.680 -9.911 -3.351 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.044 -8.277 -4.752 1.00 0.00 N ATOM 0 H ASN A 14 6.329 -6.856 -2.832 1.00 0.00 H new ATOM 0 HA ASN A 14 6.117 -7.402 -5.016 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.478 -10.383 -4.520 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.928 -9.450 -5.934 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.979 -8.130 -4.371 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.707 -7.692 -5.516 1.00 0.00 H new ATOM 216 N LEU A 15 3.557 -7.742 -4.528 1.00 0.00 N ATOM 217 CA LEU A 15 2.093 -8.055 -4.729 1.00 0.00 C ATOM 218 C LEU A 15 1.512 -7.030 -5.709 1.00 0.00 C ATOM 219 O LEU A 15 1.722 -5.841 -5.575 1.00 0.00 O ATOM 220 CB LEU A 15 1.333 -7.958 -3.391 1.00 0.00 C ATOM 221 CG LEU A 15 1.663 -9.175 -2.479 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.411 -8.809 -1.010 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.776 -10.385 -2.836 1.00 0.00 C ATOM 0 H LEU A 15 3.763 -6.754 -4.382 1.00 0.00 H new ATOM 0 HA LEU A 15 1.988 -9.068 -5.119 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.601 -7.033 -2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.260 -7.919 -3.579 1.00 0.00 H new ATOM 0 HG LEU A 15 2.710 -9.435 -2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.644 -9.665 -0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.045 -7.968 -0.731 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.365 -8.534 -0.878 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.025 -11.223 -2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.273 -10.120 -2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.948 -10.668 -3.874 1.00 0.00 H new ATOM 235 N ASP A 16 0.779 -7.481 -6.690 1.00 0.00 N ATOM 236 CA ASP A 16 0.183 -6.530 -7.670 1.00 0.00 C ATOM 237 C ASP A 16 -0.741 -5.560 -6.929 1.00 0.00 C ATOM 238 O ASP A 16 -1.825 -5.916 -6.512 1.00 0.00 O ATOM 239 CB ASP A 16 -0.614 -7.308 -8.718 1.00 0.00 C ATOM 240 CG ASP A 16 0.333 -8.207 -9.515 1.00 0.00 C ATOM 241 OD1 ASP A 16 1.415 -7.749 -9.843 1.00 0.00 O ATOM 242 OD2 ASP A 16 -0.040 -9.338 -9.781 1.00 0.00 O ATOM 0 H ASP A 16 0.567 -8.465 -6.855 1.00 0.00 H new ATOM 0 HA ASP A 16 0.974 -5.970 -8.168 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.382 -7.910 -8.233 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.126 -6.617 -9.388 1.00 0.00 H new ATOM 247 N ALA A 17 -0.312 -4.338 -6.749 1.00 0.00 N ATOM 248 CA ALA A 17 -1.150 -3.334 -6.021 1.00 0.00 C ATOM 249 C ALA A 17 -2.598 -3.339 -6.540 1.00 0.00 C ATOM 250 O ALA A 17 -3.481 -2.768 -5.931 1.00 0.00 O ATOM 251 CB ALA A 17 -0.550 -1.941 -6.222 1.00 0.00 C ATOM 0 H ALA A 17 0.589 -3.988 -7.077 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.162 -3.596 -4.963 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.156 -1.204 -5.694 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.467 -1.923 -5.830 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.533 -1.702 -7.285 1.00 0.00 H new ATOM 257 N SER A 18 -2.853 -3.969 -7.660 1.00 0.00 N ATOM 258 CA SER A 18 -4.243 -3.997 -8.212 1.00 0.00 C ATOM 259 C SER A 18 -5.077 -5.057 -7.484 1.00 0.00 C ATOM 260 O SER A 18 -6.235 -5.256 -7.794 1.00 0.00 O ATOM 261 CB SER A 18 -4.184 -4.340 -9.701 1.00 0.00 C ATOM 262 OG SER A 18 -3.424 -3.349 -10.380 1.00 0.00 O ATOM 0 H SER A 18 -2.158 -4.466 -8.217 1.00 0.00 H new ATOM 0 HA SER A 18 -4.705 -3.020 -8.071 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.732 -5.322 -9.842 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.191 -4.390 -10.115 1.00 0.00 H new ATOM 0 HG SER A 18 -3.382 -3.566 -11.335 1.00 0.00 H new ATOM 268 N ALA A 19 -4.499 -5.738 -6.519 1.00 0.00 N ATOM 269 CA ALA A 19 -5.251 -6.800 -5.760 1.00 0.00 C ATOM 270 C ALA A 19 -5.668 -6.257 -4.397 1.00 0.00 C ATOM 271 O ALA A 19 -6.194 -6.974 -3.568 1.00 0.00 O ATOM 272 CB ALA A 19 -4.345 -8.017 -5.564 1.00 0.00 C ATOM 0 H ALA A 19 -3.533 -5.605 -6.221 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.139 -7.088 -6.322 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.885 -8.788 -5.015 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.044 -8.407 -6.536 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.459 -7.724 -5.001 1.00 0.00 H new ATOM 278 N ILE A 20 -5.441 -4.991 -4.176 1.00 0.00 N ATOM 279 CA ILE A 20 -5.812 -4.332 -2.874 1.00 0.00 C ATOM 280 C ILE A 20 -6.901 -3.288 -3.149 1.00 0.00 C ATOM 281 O ILE A 20 -7.098 -2.875 -4.275 1.00 0.00 O ATOM 282 CB ILE A 20 -4.567 -3.647 -2.277 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.397 -4.658 -2.169 1.00 0.00 C ATOM 284 CG2 ILE A 20 -4.889 -3.081 -0.891 1.00 0.00 C ATOM 285 CD1 ILE A 20 -3.824 -5.933 -1.423 1.00 0.00 C ATOM 0 H ILE A 20 -5.005 -4.366 -4.854 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.183 -5.073 -2.166 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.272 -2.831 -2.936 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.046 -4.919 -3.168 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.560 -4.193 -1.649 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.002 -2.600 -0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.693 -2.350 -0.974 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.202 -3.890 -0.231 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.980 -6.621 -1.365 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.150 -5.673 -0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.645 -6.410 -1.959 1.00 0.00 H new ATOM 297 N LYS A 21 -7.614 -2.864 -2.126 1.00 0.00 N ATOM 298 CA LYS A 21 -8.710 -1.848 -2.301 1.00 0.00 C ATOM 299 C LYS A 21 -8.279 -0.526 -1.660 1.00 0.00 C ATOM 300 O LYS A 21 -8.427 -0.324 -0.472 1.00 0.00 O ATOM 301 CB LYS A 21 -9.988 -2.359 -1.611 1.00 0.00 C ATOM 302 CG LYS A 21 -10.259 -3.819 -2.006 1.00 0.00 C ATOM 303 CD LYS A 21 -10.374 -3.952 -3.538 1.00 0.00 C ATOM 304 CE LYS A 21 -11.013 -5.298 -3.898 1.00 0.00 C ATOM 305 NZ LYS A 21 -12.408 -5.343 -3.374 1.00 0.00 N ATOM 0 H LYS A 21 -7.481 -3.183 -1.166 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.904 -1.693 -3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.881 -2.282 -0.529 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.836 -1.735 -1.893 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.454 -4.456 -1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.179 -4.164 -1.535 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.975 -3.136 -3.939 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -9.387 -3.875 -3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.015 -5.434 -4.980 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.428 -6.115 -3.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.970 -6.011 -3.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.396 -5.654 -2.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.832 -4.395 -3.435 1.00 0.00 H new ATOM 319 N GLY A 22 -7.744 0.372 -2.439 1.00 0.00 N ATOM 320 CA GLY A 22 -7.301 1.677 -1.870 1.00 0.00 C ATOM 321 C GLY A 22 -8.466 2.379 -1.206 1.00 0.00 C ATOM 322 O GLY A 22 -9.393 2.831 -1.846 1.00 0.00 O ATOM 0 H GLY A 22 -7.594 0.260 -3.442 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.504 1.514 -1.145 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.890 2.306 -2.660 1.00 0.00 H new ATOM 326 N THR A 23 -8.417 2.464 0.089 1.00 0.00 N ATOM 327 CA THR A 23 -9.500 3.121 0.850 1.00 0.00 C ATOM 328 C THR A 23 -9.250 4.638 0.906 1.00 0.00 C ATOM 329 O THR A 23 -9.709 5.323 1.798 1.00 0.00 O ATOM 330 CB THR A 23 -9.506 2.489 2.248 1.00 0.00 C ATOM 331 OG1 THR A 23 -10.750 2.748 2.883 1.00 0.00 O ATOM 332 CG2 THR A 23 -8.356 3.031 3.117 1.00 0.00 C ATOM 0 H THR A 23 -7.656 2.098 0.660 1.00 0.00 H new ATOM 0 HA THR A 23 -10.472 2.980 0.378 1.00 0.00 H new ATOM 0 HB THR A 23 -9.364 1.414 2.134 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.953 3.705 2.826 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.391 2.562 4.100 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.402 2.805 2.640 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.460 4.111 3.226 1.00 0.00 H new ATOM 340 N GLY A 24 -8.525 5.165 -0.051 1.00 0.00 N ATOM 341 CA GLY A 24 -8.236 6.628 -0.071 1.00 0.00 C ATOM 342 C GLY A 24 -9.428 7.369 -0.693 1.00 0.00 C ATOM 343 O GLY A 24 -10.415 7.638 -0.037 1.00 0.00 O ATOM 0 H GLY A 24 -8.119 4.637 -0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.056 6.989 0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.331 6.824 -0.645 1.00 0.00 H new ATOM 347 N VAL A 25 -9.357 7.666 -1.970 1.00 0.00 N ATOM 348 CA VAL A 25 -10.506 8.354 -2.675 1.00 0.00 C ATOM 349 C VAL A 25 -10.532 7.864 -4.131 1.00 0.00 C ATOM 350 O VAL A 25 -9.498 7.588 -4.707 1.00 0.00 O ATOM 351 CB VAL A 25 -10.358 9.900 -2.664 1.00 0.00 C ATOM 352 CG1 VAL A 25 -10.610 10.462 -1.256 1.00 0.00 C ATOM 353 CG2 VAL A 25 -8.958 10.322 -3.146 1.00 0.00 C ATOM 0 H VAL A 25 -8.552 7.464 -2.563 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.430 8.109 -2.151 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.103 10.308 -3.347 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.501 11.546 -1.272 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.620 10.204 -0.936 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.888 10.035 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.880 11.409 -3.129 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.202 9.893 -2.488 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.800 9.963 -4.163 1.00 0.00 H new ATOM 363 N GLY A 26 -11.693 7.739 -4.745 1.00 0.00 N ATOM 364 CA GLY A 26 -11.730 7.255 -6.157 1.00 0.00 C ATOM 365 C GLY A 26 -10.962 5.932 -6.269 1.00 0.00 C ATOM 366 O GLY A 26 -10.696 5.447 -7.351 1.00 0.00 O ATOM 0 H GLY A 26 -12.601 7.950 -4.330 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.763 7.116 -6.477 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.289 8.000 -6.819 1.00 0.00 H new ATOM 370 N GLY A 27 -10.598 5.346 -5.152 1.00 0.00 N ATOM 371 CA GLY A 27 -9.843 4.058 -5.180 1.00 0.00 C ATOM 372 C GLY A 27 -8.350 4.338 -5.373 1.00 0.00 C ATOM 373 O GLY A 27 -7.682 3.680 -6.146 1.00 0.00 O ATOM 0 H GLY A 27 -10.794 5.709 -4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.003 3.511 -4.251 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.212 3.427 -5.989 1.00 0.00 H new ATOM 377 N ARG A 28 -7.813 5.302 -4.666 1.00 0.00 N ATOM 378 CA ARG A 28 -6.358 5.614 -4.798 1.00 0.00 C ATOM 379 C ARG A 28 -5.570 4.567 -4.010 1.00 0.00 C ATOM 380 O ARG A 28 -5.602 3.394 -4.321 1.00 0.00 O ATOM 381 CB ARG A 28 -6.103 7.034 -4.257 1.00 0.00 C ATOM 382 CG ARG A 28 -4.686 7.524 -4.633 1.00 0.00 C ATOM 383 CD ARG A 28 -4.541 7.737 -6.159 1.00 0.00 C ATOM 384 NE ARG A 28 -3.501 8.781 -6.405 1.00 0.00 N ATOM 385 CZ ARG A 28 -2.994 8.946 -7.600 1.00 0.00 C ATOM 386 NH1 ARG A 28 -3.398 8.198 -8.593 1.00 0.00 N ATOM 387 NH2 ARG A 28 -2.084 9.857 -7.802 1.00 0.00 N ATOM 0 H ARG A 28 -8.321 5.887 -4.002 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.038 5.583 -5.840 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.848 7.720 -4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.218 7.040 -3.173 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.474 8.458 -4.113 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.948 6.797 -4.295 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.260 6.803 -6.645 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.494 8.046 -6.589 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.184 9.370 -5.635 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.110 7.484 -8.437 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.002 8.328 -9.524 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.767 10.441 -7.029 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.689 9.985 -8.734 1.00 0.00 H new ATOM 401 N LEU A 29 -4.866 4.974 -3.002 1.00 0.00 N ATOM 402 CA LEU A 29 -4.075 3.996 -2.188 1.00 0.00 C ATOM 403 C LEU A 29 -3.623 4.667 -0.886 1.00 0.00 C ATOM 404 O LEU A 29 -3.470 5.871 -0.824 1.00 0.00 O ATOM 405 CB LEU A 29 -2.866 3.530 -3.012 1.00 0.00 C ATOM 406 CG LEU A 29 -1.976 2.551 -2.220 1.00 0.00 C ATOM 407 CD1 LEU A 29 -2.757 1.270 -1.859 1.00 0.00 C ATOM 408 CD2 LEU A 29 -0.764 2.188 -3.089 1.00 0.00 C ATOM 0 H LEU A 29 -4.797 5.945 -2.697 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.685 3.129 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.213 3.048 -3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.276 4.396 -3.313 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.654 3.024 -1.292 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.109 0.594 -1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.622 1.531 -1.249 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.093 0.779 -2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.121 1.495 -2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.105 1.719 -4.012 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.204 3.092 -3.328 1.00 0.00 H new ATOM 420 N THR A 30 -3.409 3.896 0.161 1.00 0.00 N ATOM 421 CA THR A 30 -2.976 4.485 1.464 1.00 0.00 C ATOM 422 C THR A 30 -2.174 3.426 2.240 1.00 0.00 C ATOM 423 O THR A 30 -2.358 2.239 2.061 1.00 0.00 O ATOM 424 CB THR A 30 -4.230 4.909 2.264 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.256 3.954 2.050 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.740 6.282 1.796 1.00 0.00 C ATOM 0 H THR A 30 -3.518 2.882 0.163 1.00 0.00 H new ATOM 0 HA THR A 30 -2.348 5.361 1.302 1.00 0.00 H new ATOM 0 HB THR A 30 -3.965 4.968 3.320 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.117 4.414 1.959 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.622 6.558 2.373 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.961 7.029 1.944 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.999 6.233 0.738 1.00 0.00 H new ATOM 434 N ARG A 31 -1.276 3.855 3.085 1.00 0.00 N ATOM 435 CA ARG A 31 -0.442 2.889 3.861 1.00 0.00 C ATOM 436 C ARG A 31 -1.320 2.090 4.839 1.00 0.00 C ATOM 437 O ARG A 31 -0.964 1.012 5.273 1.00 0.00 O ATOM 438 CB ARG A 31 0.613 3.670 4.655 1.00 0.00 C ATOM 439 CG ARG A 31 1.591 2.694 5.320 1.00 0.00 C ATOM 440 CD ARG A 31 2.695 3.475 6.044 1.00 0.00 C ATOM 441 NE ARG A 31 3.605 4.100 5.039 1.00 0.00 N ATOM 442 CZ ARG A 31 4.428 5.055 5.391 1.00 0.00 C ATOM 443 NH1 ARG A 31 4.460 5.471 6.630 1.00 0.00 N ATOM 444 NH2 ARG A 31 5.221 5.593 4.504 1.00 0.00 N ATOM 0 H ARG A 31 -1.082 4.839 3.273 1.00 0.00 H new ATOM 0 HA ARG A 31 0.039 2.196 3.171 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.154 4.346 3.992 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.129 4.286 5.412 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.059 2.058 6.028 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.030 2.037 4.569 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.255 4.244 6.679 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.259 2.808 6.696 1.00 0.00 H new ATOM 0 HE ARG A 31 3.585 3.780 4.071 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.843 5.051 7.325 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.102 6.215 6.902 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.199 5.269 3.537 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.862 6.337 4.778 1.00 0.00 H new ATOM 458 N GLU A 32 -2.441 2.635 5.211 1.00 0.00 N ATOM 459 CA GLU A 32 -3.339 1.955 6.193 1.00 0.00 C ATOM 460 C GLU A 32 -3.809 0.573 5.707 1.00 0.00 C ATOM 461 O GLU A 32 -4.137 -0.274 6.512 1.00 0.00 O ATOM 462 CB GLU A 32 -4.564 2.843 6.435 1.00 0.00 C ATOM 463 CG GLU A 32 -5.402 2.275 7.586 1.00 0.00 C ATOM 464 CD GLU A 32 -6.536 3.246 7.919 1.00 0.00 C ATOM 465 OE1 GLU A 32 -6.316 4.127 8.734 1.00 0.00 O ATOM 466 OE2 GLU A 32 -7.606 3.092 7.354 1.00 0.00 O ATOM 0 H GLU A 32 -2.782 3.535 4.874 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.771 1.801 7.111 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.247 3.859 6.672 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.167 2.900 5.529 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.811 1.304 7.307 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.775 2.117 8.463 1.00 0.00 H new ATOM 473 N ASP A 33 -3.867 0.323 4.416 1.00 0.00 N ATOM 474 CA ASP A 33 -4.348 -1.021 3.932 1.00 0.00 C ATOM 475 C ASP A 33 -3.151 -1.960 3.735 1.00 0.00 C ATOM 476 O ASP A 33 -3.071 -2.990 4.372 1.00 0.00 O ATOM 477 CB ASP A 33 -5.083 -0.852 2.596 1.00 0.00 C ATOM 478 CG ASP A 33 -5.600 -2.212 2.120 1.00 0.00 C ATOM 479 OD1 ASP A 33 -4.786 -3.103 1.937 1.00 0.00 O ATOM 480 OD2 ASP A 33 -6.800 -2.341 1.946 1.00 0.00 O ATOM 0 H ASP A 33 -3.606 0.982 3.682 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.025 -1.447 4.672 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.914 -0.156 2.712 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.411 -0.426 1.851 1.00 0.00 H new ATOM 485 N VAL A 34 -2.223 -1.624 2.849 1.00 0.00 N ATOM 486 CA VAL A 34 -1.033 -2.508 2.610 1.00 0.00 C ATOM 487 C VAL A 34 -0.493 -3.052 3.946 1.00 0.00 C ATOM 488 O VAL A 34 0.068 -4.130 4.010 1.00 0.00 O ATOM 489 CB VAL A 34 0.057 -1.694 1.893 1.00 0.00 C ATOM 490 CG1 VAL A 34 1.136 -2.638 1.348 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.573 -0.912 0.730 1.00 0.00 C ATOM 0 H VAL A 34 -2.245 -0.774 2.285 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.328 -3.354 1.990 1.00 0.00 H new ATOM 0 HB VAL A 34 0.511 -0.999 2.599 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.906 -2.056 0.841 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.584 -3.193 2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.686 -3.337 0.643 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.198 -0.334 0.220 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.028 -1.610 0.027 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.336 -0.237 1.117 1.00 0.00 H new ATOM 501 N GLU A 35 -0.685 -2.322 5.022 1.00 0.00 N ATOM 502 CA GLU A 35 -0.212 -2.800 6.357 1.00 0.00 C ATOM 503 C GLU A 35 -1.301 -3.690 6.986 1.00 0.00 C ATOM 504 O GLU A 35 -1.011 -4.792 7.405 1.00 0.00 O ATOM 505 CB GLU A 35 0.073 -1.599 7.268 1.00 0.00 C ATOM 506 CG GLU A 35 1.321 -0.851 6.775 1.00 0.00 C ATOM 507 CD GLU A 35 1.725 0.209 7.805 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.849 0.924 8.265 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.901 0.286 8.116 1.00 0.00 O ATOM 0 H GLU A 35 -1.150 -1.414 5.030 1.00 0.00 H new ATOM 0 HA GLU A 35 0.706 -3.375 6.238 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.785 -0.926 7.276 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.223 -1.937 8.293 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.140 -1.553 6.620 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.119 -0.380 5.813 1.00 0.00 H new ATOM 516 N LYS A 36 -2.561 -3.247 7.059 1.00 0.00 N ATOM 517 CA LYS A 36 -3.622 -4.128 7.662 1.00 0.00 C ATOM 518 C LYS A 36 -3.515 -5.537 7.049 1.00 0.00 C ATOM 519 O LYS A 36 -3.724 -6.532 7.714 1.00 0.00 O ATOM 520 CB LYS A 36 -5.017 -3.530 7.386 1.00 0.00 C ATOM 521 CG LYS A 36 -5.316 -2.400 8.384 1.00 0.00 C ATOM 522 CD LYS A 36 -6.593 -1.663 7.966 1.00 0.00 C ATOM 523 CE LYS A 36 -6.999 -0.675 9.063 1.00 0.00 C ATOM 524 NZ LYS A 36 -5.814 0.137 9.464 1.00 0.00 N ATOM 0 H LYS A 36 -2.882 -2.335 6.733 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.479 -4.192 8.741 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.061 -3.146 6.367 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.777 -4.307 7.467 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.434 -2.810 9.387 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.478 -1.703 8.420 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.428 -1.133 7.028 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.397 -2.378 7.791 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.795 -0.023 8.704 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.393 -1.214 9.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.116 1.108 9.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.372 -0.286 10.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.126 0.156 8.684 1.00 0.00 H new ATOM 538 N HIS A 37 -3.144 -5.620 5.801 1.00 0.00 N ATOM 539 CA HIS A 37 -2.967 -6.946 5.161 1.00 0.00 C ATOM 540 C HIS A 37 -1.793 -7.616 5.865 1.00 0.00 C ATOM 541 O HIS A 37 -1.935 -8.624 6.529 1.00 0.00 O ATOM 542 CB HIS A 37 -2.645 -6.743 3.678 1.00 0.00 C ATOM 543 CG HIS A 37 -2.545 -8.072 2.981 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.685 -9.275 3.654 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.316 -8.400 1.666 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.542 -10.263 2.752 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.314 -9.785 1.525 1.00 0.00 N ATOM 0 H HIS A 37 -2.956 -4.820 5.197 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.865 -7.558 5.239 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.420 -6.136 3.210 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -1.707 -6.198 3.573 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.161 -7.692 0.865 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.604 -11.315 2.991 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.169 -10.320 0.669 1.00 0.00 H new ATOM 555 N LEU A 38 -0.633 -7.028 5.749 1.00 0.00 N ATOM 556 CA LEU A 38 0.572 -7.591 6.440 1.00 0.00 C ATOM 557 C LEU A 38 0.458 -7.269 7.952 1.00 0.00 C ATOM 558 O LEU A 38 -0.407 -7.805 8.618 1.00 0.00 O ATOM 559 CB LEU A 38 1.837 -6.939 5.865 1.00 0.00 C ATOM 560 CG LEU A 38 1.956 -7.229 4.346 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.894 -6.201 3.702 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.519 -8.645 4.106 1.00 0.00 C ATOM 0 H LEU A 38 -0.464 -6.181 5.206 1.00 0.00 H new ATOM 0 HA LEU A 38 0.629 -8.669 6.291 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.807 -5.863 6.034 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.717 -7.319 6.384 1.00 0.00 H new ATOM 0 HG LEU A 38 0.963 -7.162 3.901 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.978 -6.404 2.634 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.492 -5.199 3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.879 -6.269 4.163 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.595 -8.830 3.034 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.507 -8.725 4.559 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.853 -9.382 4.555 1.00 0.00 H new ATOM 574 N ALA A 39 1.293 -6.392 8.523 1.00 0.00 N ATOM 575 CA ALA A 39 1.153 -6.082 9.979 1.00 0.00 C ATOM 576 C ALA A 39 1.088 -7.382 10.795 1.00 0.00 C ATOM 577 O ALA A 39 1.810 -8.324 10.532 1.00 0.00 O ATOM 578 CB ALA A 39 -0.127 -5.263 10.196 1.00 0.00 C ATOM 0 H ALA A 39 2.043 -5.897 8.040 1.00 0.00 H new ATOM 0 HA ALA A 39 2.017 -5.508 10.312 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.236 -5.033 11.256 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.066 -4.335 9.628 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.989 -5.839 9.859 1.00 0.00 H new ATOM 584 N LYS A 40 0.232 -7.442 11.780 1.00 0.00 N ATOM 585 CA LYS A 40 0.125 -8.679 12.605 1.00 0.00 C ATOM 586 C LYS A 40 -0.209 -9.868 11.701 1.00 0.00 C ATOM 587 O LYS A 40 -0.867 -9.657 10.696 1.00 0.00 O ATOM 588 CB LYS A 40 -0.983 -8.500 13.644 1.00 0.00 C ATOM 589 CG LYS A 40 -1.000 -9.701 14.592 1.00 0.00 C ATOM 590 CD LYS A 40 -2.013 -9.453 15.712 1.00 0.00 C ATOM 591 CE LYS A 40 -2.046 -10.662 16.649 1.00 0.00 C ATOM 592 NZ LYS A 40 -0.729 -10.798 17.331 1.00 0.00 N ATOM 593 OXT LYS A 40 0.200 -10.970 12.030 1.00 0.00 O ATOM 0 H LYS A 40 -0.398 -6.686 12.049 1.00 0.00 H new ATOM 0 HA LYS A 40 1.073 -8.864 13.111 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -0.821 -7.582 14.208 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.948 -8.403 13.147 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.262 -10.606 14.044 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.007 -9.859 15.013 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.743 -8.556 16.269 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.003 -9.280 15.290 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.839 -10.542 17.387 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.270 -11.567 16.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.837 -11.390 18.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.047 -11.242 16.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.382 -9.857 17.607 1.00 0.00 H new TER 607 LYS A 40