USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=7 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 -61:sc= 0.713 USER MOD Single : A 13 HIS : no HE2:sc= -2.14 K(o=-2.1,f=-3.9!) USER MOD Single : A 14 ASN : amide:sc= -0.632 K(o=-0.63,f=-0.00034) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -168:sc= -0.0138 (180deg=-0.251) USER MOD Single : A 23 THR OG1 : rot 58:sc= 0.195 USER MOD Single : A 30 THR OG1 : rot 45:sc= 0.0263 USER MOD Single : A 36 LYS NZ :NH3+ 134:sc= 0.41 (180deg=-0.377) USER MOD Single : A 37 HIS : no HD1:sc= -0.809 K(o=-0.81,f=-1.7!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 2 10.036 13.802 -0.946 1.00 0.00 N ATOM 2 CA LEU A 2 10.032 12.909 -2.142 1.00 0.00 C ATOM 3 C LEU A 2 10.781 11.609 -1.818 1.00 0.00 C ATOM 4 O LEU A 2 11.935 11.444 -2.162 1.00 0.00 O ATOM 5 CB LEU A 2 10.709 13.626 -3.326 1.00 0.00 C ATOM 6 CG LEU A 2 10.220 15.080 -3.419 1.00 0.00 C ATOM 7 CD1 LEU A 2 10.851 15.739 -4.651 1.00 0.00 C ATOM 8 CD2 LEU A 2 8.686 15.123 -3.538 1.00 0.00 C ATOM 0 HA LEU A 2 9.003 12.669 -2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.792 13.607 -3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.486 13.100 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 2 10.513 15.617 -2.517 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.510 16.772 -4.726 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.937 15.721 -4.557 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.555 15.193 -5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.355 16.159 -3.603 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.375 14.586 -4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.240 14.654 -2.661 1.00 0.00 H new ATOM 20 N SER A 3 10.132 10.689 -1.159 1.00 0.00 N ATOM 21 CA SER A 3 10.802 9.402 -0.814 1.00 0.00 C ATOM 22 C SER A 3 9.767 8.420 -0.233 1.00 0.00 C ATOM 23 O SER A 3 9.818 8.118 0.942 1.00 0.00 O ATOM 24 CB SER A 3 11.890 9.666 0.229 1.00 0.00 C ATOM 25 OG SER A 3 12.391 8.425 0.708 1.00 0.00 O ATOM 0 H SER A 3 9.165 10.772 -0.844 1.00 0.00 H new ATOM 0 HA SER A 3 11.246 8.971 -1.711 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.697 10.252 -0.211 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.485 10.251 1.055 1.00 0.00 H new ATOM 0 HG SER A 3 11.666 7.922 1.133 1.00 0.00 H new ATOM 31 N PRO A 4 8.848 7.945 -1.058 1.00 0.00 N ATOM 32 CA PRO A 4 7.815 7.002 -0.582 1.00 0.00 C ATOM 33 C PRO A 4 8.485 5.690 -0.136 1.00 0.00 C ATOM 34 O PRO A 4 8.944 4.910 -0.946 1.00 0.00 O ATOM 35 CB PRO A 4 6.869 6.792 -1.799 1.00 0.00 C ATOM 36 CG PRO A 4 7.468 7.592 -3.002 1.00 0.00 C ATOM 37 CD PRO A 4 8.757 8.296 -2.497 1.00 0.00 C ATOM 0 HA PRO A 4 7.258 7.371 0.279 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.789 5.733 -2.044 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.863 7.143 -1.568 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.696 6.923 -3.832 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.750 8.325 -3.371 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.635 7.951 -3.044 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.698 9.375 -2.637 1.00 0.00 H new ATOM 45 N ALA A 5 8.538 5.448 1.146 1.00 0.00 N ATOM 46 CA ALA A 5 9.172 4.195 1.647 1.00 0.00 C ATOM 47 C ALA A 5 8.284 2.997 1.305 1.00 0.00 C ATOM 48 O ALA A 5 8.711 1.860 1.356 1.00 0.00 O ATOM 49 CB ALA A 5 9.343 4.284 3.165 1.00 0.00 C ATOM 0 H ALA A 5 8.169 6.065 1.869 1.00 0.00 H new ATOM 0 HA ALA A 5 10.147 4.069 1.175 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.806 3.369 3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.977 5.136 3.410 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.367 4.411 3.634 1.00 0.00 H new ATOM 55 N ILE A 6 7.049 3.238 0.955 1.00 0.00 N ATOM 56 CA ILE A 6 6.141 2.109 0.613 1.00 0.00 C ATOM 57 C ILE A 6 6.634 1.446 -0.668 1.00 0.00 C ATOM 58 O ILE A 6 6.482 0.255 -0.858 1.00 0.00 O ATOM 59 CB ILE A 6 4.706 2.621 0.434 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.770 1.427 0.201 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.628 3.583 -0.760 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.319 1.907 0.187 1.00 0.00 C ATOM 0 H ILE A 6 6.632 4.167 0.892 1.00 0.00 H new ATOM 0 HA ILE A 6 6.143 1.378 1.422 1.00 0.00 H new ATOM 0 HB ILE A 6 4.402 3.157 1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.012 0.942 -0.744 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.910 0.684 0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.604 3.938 -0.875 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.289 4.432 -0.587 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.935 3.063 -1.667 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.656 1.058 0.021 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.080 2.372 1.143 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.184 2.634 -0.614 1.00 0.00 H new ATOM 74 N ARG A 7 7.254 2.197 -1.544 1.00 0.00 N ATOM 75 CA ARG A 7 7.785 1.587 -2.798 1.00 0.00 C ATOM 76 C ARG A 7 8.705 0.435 -2.393 1.00 0.00 C ATOM 77 O ARG A 7 8.782 -0.584 -3.051 1.00 0.00 O ATOM 78 CB ARG A 7 8.577 2.641 -3.594 1.00 0.00 C ATOM 79 CG ARG A 7 7.618 3.686 -4.226 1.00 0.00 C ATOM 80 CD ARG A 7 7.076 3.188 -5.576 1.00 0.00 C ATOM 81 NE ARG A 7 6.210 4.248 -6.178 1.00 0.00 N ATOM 82 CZ ARG A 7 5.865 4.186 -7.438 1.00 0.00 C ATOM 83 NH1 ARG A 7 6.283 3.200 -8.185 1.00 0.00 N ATOM 84 NH2 ARG A 7 5.103 5.114 -7.952 1.00 0.00 N ATOM 0 H ARG A 7 7.414 3.199 -1.445 1.00 0.00 H new ATOM 0 HA ARG A 7 6.972 1.224 -3.427 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.287 3.143 -2.937 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.157 2.152 -4.377 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.788 3.882 -3.547 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.144 4.630 -4.367 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.901 2.950 -6.248 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.505 2.270 -5.436 1.00 0.00 H new ATOM 0 HE ARG A 7 5.886 5.025 -5.602 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.880 2.476 -7.786 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.012 3.154 -9.167 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.777 5.886 -7.371 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.834 5.066 -8.935 1.00 0.00 H new ATOM 98 N ARG A 8 9.377 0.592 -1.285 1.00 0.00 N ATOM 99 CA ARG A 8 10.271 -0.495 -0.796 1.00 0.00 C ATOM 100 C ARG A 8 9.404 -1.682 -0.357 1.00 0.00 C ATOM 101 O ARG A 8 9.479 -2.747 -0.920 1.00 0.00 O ATOM 102 CB ARG A 8 11.097 0.005 0.393 1.00 0.00 C ATOM 103 CG ARG A 8 11.822 1.296 0.005 1.00 0.00 C ATOM 104 CD ARG A 8 12.677 1.775 1.180 1.00 0.00 C ATOM 105 NE ARG A 8 13.639 0.698 1.564 1.00 0.00 N ATOM 106 CZ ARG A 8 14.652 0.963 2.348 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.833 2.174 2.802 1.00 0.00 N ATOM 108 NH2 ARG A 8 15.485 0.013 2.677 1.00 0.00 N ATOM 0 H ARG A 8 9.345 1.426 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 8 10.950 -0.801 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.448 0.183 1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.819 -0.754 0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.450 1.124 -0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.098 2.064 -0.269 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.218 2.680 0.905 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.041 2.029 2.028 1.00 0.00 H new ATOM 0 HE ARG A 8 13.505 -0.250 1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.183 2.917 2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.624 2.377 3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.345 -0.933 2.323 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.276 0.217 3.288 1.00 0.00 H new ATOM 122 N LEU A 9 8.576 -1.499 0.641 1.00 0.00 N ATOM 123 CA LEU A 9 7.688 -2.608 1.121 1.00 0.00 C ATOM 124 C LEU A 9 6.904 -3.202 -0.063 1.00 0.00 C ATOM 125 O LEU A 9 6.937 -4.393 -0.299 1.00 0.00 O ATOM 126 CB LEU A 9 6.711 -2.015 2.191 1.00 0.00 C ATOM 127 CG LEU A 9 6.425 -3.031 3.335 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.514 -2.966 4.421 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.049 -2.757 3.978 1.00 0.00 C ATOM 0 H LEU A 9 8.475 -0.621 1.150 1.00 0.00 H new ATOM 0 HA LEU A 9 8.280 -3.409 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.140 -1.105 2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.774 -1.733 1.711 1.00 0.00 H new ATOM 0 HG LEU A 9 6.425 -4.027 2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.288 -3.687 5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.482 -3.202 3.980 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.544 -1.963 4.846 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.870 -3.479 4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.035 -1.749 4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.269 -2.850 3.222 1.00 0.00 H new ATOM 141 N LEU A 10 6.198 -2.388 -0.805 1.00 0.00 N ATOM 142 CA LEU A 10 5.415 -2.919 -1.965 1.00 0.00 C ATOM 143 C LEU A 10 6.339 -3.776 -2.847 1.00 0.00 C ATOM 144 O LEU A 10 6.034 -4.907 -3.174 1.00 0.00 O ATOM 145 CB LEU A 10 4.843 -1.730 -2.774 1.00 0.00 C ATOM 146 CG LEU A 10 3.576 -2.143 -3.551 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.041 -0.930 -4.327 1.00 0.00 C ATOM 148 CD2 LEU A 10 3.887 -3.303 -4.523 1.00 0.00 C ATOM 0 H LEU A 10 6.129 -1.381 -0.660 1.00 0.00 H new ATOM 0 HA LEU A 10 4.590 -3.538 -1.614 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.607 -0.907 -2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.597 -1.364 -3.471 1.00 0.00 H new ATOM 0 HG LEU A 10 2.820 -2.486 -2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.145 -1.217 -4.878 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.797 -0.130 -3.628 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.801 -0.581 -5.026 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.980 -3.580 -5.061 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.650 -2.987 -5.235 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.251 -4.162 -3.960 1.00 0.00 H new ATOM 160 N ALA A 11 7.469 -3.244 -3.225 1.00 0.00 N ATOM 161 CA ALA A 11 8.414 -4.019 -4.076 1.00 0.00 C ATOM 162 C ALA A 11 9.059 -5.133 -3.252 1.00 0.00 C ATOM 163 O ALA A 11 9.477 -6.143 -3.786 1.00 0.00 O ATOM 164 CB ALA A 11 9.501 -3.084 -4.612 1.00 0.00 C ATOM 0 H ALA A 11 7.779 -2.304 -2.980 1.00 0.00 H new ATOM 0 HA ALA A 11 7.868 -4.460 -4.910 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.193 -3.650 -5.235 1.00 0.00 H new ATOM 0 HB2 ALA A 11 9.041 -2.294 -5.206 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.044 -2.641 -3.777 1.00 0.00 H new ATOM 170 N GLU A 12 9.144 -4.968 -1.958 1.00 0.00 N ATOM 171 CA GLU A 12 9.760 -6.032 -1.125 1.00 0.00 C ATOM 172 C GLU A 12 8.894 -7.293 -1.250 1.00 0.00 C ATOM 173 O GLU A 12 9.305 -8.288 -1.813 1.00 0.00 O ATOM 174 CB GLU A 12 9.825 -5.598 0.350 1.00 0.00 C ATOM 175 CG GLU A 12 10.710 -6.582 1.141 1.00 0.00 C ATOM 176 CD GLU A 12 12.181 -6.386 0.758 1.00 0.00 C ATOM 177 OE1 GLU A 12 12.801 -5.489 1.304 1.00 0.00 O ATOM 178 OE2 GLU A 12 12.659 -7.137 -0.076 1.00 0.00 O ATOM 0 H GLU A 12 8.815 -4.148 -1.449 1.00 0.00 H new ATOM 0 HA GLU A 12 10.777 -6.224 -1.468 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.230 -4.589 0.425 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.822 -5.572 0.776 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.580 -6.422 2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.405 -7.607 0.933 1.00 0.00 H new ATOM 185 N HIS A 13 7.687 -7.254 -0.724 1.00 0.00 N ATOM 186 CA HIS A 13 6.791 -8.440 -0.806 1.00 0.00 C ATOM 187 C HIS A 13 6.435 -8.758 -2.275 1.00 0.00 C ATOM 188 O HIS A 13 6.432 -9.905 -2.665 1.00 0.00 O ATOM 189 CB HIS A 13 5.529 -8.132 -0.006 1.00 0.00 C ATOM 190 CG HIS A 13 5.928 -7.578 1.336 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.649 -8.317 2.266 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.728 -6.352 1.912 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.851 -7.525 3.338 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.307 -6.328 3.173 1.00 0.00 N ATOM 0 H HIS A 13 7.291 -6.447 -0.242 1.00 0.00 H new ATOM 0 HA HIS A 13 7.294 -9.315 -0.396 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.909 -7.413 -0.542 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.933 -9.036 0.121 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.967 -9.280 2.158 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.200 -5.529 1.454 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.390 -7.829 4.223 1.00 0.00 H new ATOM 202 N ASN A 14 6.148 -7.747 -3.081 1.00 0.00 N ATOM 203 CA ASN A 14 5.806 -7.946 -4.537 1.00 0.00 C ATOM 204 C ASN A 14 4.308 -8.271 -4.727 1.00 0.00 C ATOM 205 O ASN A 14 3.941 -9.396 -5.005 1.00 0.00 O ATOM 206 CB ASN A 14 6.682 -9.064 -5.168 1.00 0.00 C ATOM 207 CG ASN A 14 6.800 -8.857 -6.685 1.00 0.00 C ATOM 208 OD1 ASN A 14 7.886 -8.694 -7.205 1.00 0.00 O ATOM 209 ND2 ASN A 14 5.720 -8.857 -7.417 1.00 0.00 N ATOM 0 H ASN A 14 6.137 -6.772 -2.781 1.00 0.00 H new ATOM 0 HA ASN A 14 6.017 -7.008 -5.050 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.673 -9.058 -4.715 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.243 -10.040 -4.960 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.787 -8.720 -8.426 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.808 -8.994 -6.981 1.00 0.00 H new ATOM 216 N LEU A 15 3.443 -7.279 -4.607 1.00 0.00 N ATOM 217 CA LEU A 15 1.963 -7.496 -4.810 1.00 0.00 C ATOM 218 C LEU A 15 1.423 -6.380 -5.710 1.00 0.00 C ATOM 219 O LEU A 15 1.627 -5.211 -5.451 1.00 0.00 O ATOM 220 CB LEU A 15 1.232 -7.432 -3.453 1.00 0.00 C ATOM 221 CG LEU A 15 1.428 -8.754 -2.655 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.224 -8.494 -1.156 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.407 -9.820 -3.101 1.00 0.00 C ATOM 0 H LEU A 15 3.702 -6.320 -4.375 1.00 0.00 H new ATOM 0 HA LEU A 15 1.798 -8.472 -5.266 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.610 -6.591 -2.871 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.169 -7.255 -3.616 1.00 0.00 H new ATOM 0 HG LEU A 15 2.439 -9.113 -2.847 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.363 -9.423 -0.603 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.949 -7.756 -0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.215 -8.118 -0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.563 -10.735 -2.530 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.604 -9.451 -2.926 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.539 -10.028 -4.163 1.00 0.00 H new ATOM 235 N ASP A 16 0.716 -6.727 -6.749 1.00 0.00 N ATOM 236 CA ASP A 16 0.149 -5.678 -7.638 1.00 0.00 C ATOM 237 C ASP A 16 -0.878 -4.869 -6.842 1.00 0.00 C ATOM 238 O ASP A 16 -1.855 -5.403 -6.356 1.00 0.00 O ATOM 239 CB ASP A 16 -0.535 -6.335 -8.840 1.00 0.00 C ATOM 240 CG ASP A 16 -1.577 -7.341 -8.348 1.00 0.00 C ATOM 241 OD1 ASP A 16 -1.191 -8.280 -7.672 1.00 0.00 O ATOM 242 OD2 ASP A 16 -2.743 -7.154 -8.655 1.00 0.00 O ATOM 0 H ASP A 16 0.507 -7.688 -7.020 1.00 0.00 H new ATOM 0 HA ASP A 16 0.944 -5.024 -7.997 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.012 -5.576 -9.460 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.205 -6.837 -9.463 1.00 0.00 H new ATOM 247 N ALA A 17 -0.657 -3.589 -6.687 1.00 0.00 N ATOM 248 CA ALA A 17 -1.614 -2.745 -5.902 1.00 0.00 C ATOM 249 C ALA A 17 -3.068 -3.006 -6.339 1.00 0.00 C ATOM 250 O ALA A 17 -4.001 -2.590 -5.682 1.00 0.00 O ATOM 251 CB ALA A 17 -1.278 -1.267 -6.119 1.00 0.00 C ATOM 0 H ALA A 17 0.145 -3.089 -7.070 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.519 -3.003 -4.847 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.972 -0.649 -5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.259 -1.072 -5.783 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.363 -1.026 -7.179 1.00 0.00 H new ATOM 257 N SER A 18 -3.271 -3.687 -7.439 1.00 0.00 N ATOM 258 CA SER A 18 -4.662 -3.966 -7.910 1.00 0.00 C ATOM 259 C SER A 18 -5.277 -5.108 -7.094 1.00 0.00 C ATOM 260 O SER A 18 -6.480 -5.187 -6.936 1.00 0.00 O ATOM 261 CB SER A 18 -4.623 -4.367 -9.386 1.00 0.00 C ATOM 262 OG SER A 18 -5.940 -4.672 -9.824 1.00 0.00 O ATOM 0 H SER A 18 -2.531 -4.063 -8.032 1.00 0.00 H new ATOM 0 HA SER A 18 -5.268 -3.069 -7.782 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.207 -3.556 -9.984 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.972 -5.231 -9.523 1.00 0.00 H new ATOM 0 HG SER A 18 -5.919 -4.928 -10.770 1.00 0.00 H new ATOM 268 N ALA A 19 -4.470 -6.000 -6.581 1.00 0.00 N ATOM 269 CA ALA A 19 -5.027 -7.138 -5.785 1.00 0.00 C ATOM 270 C ALA A 19 -5.567 -6.618 -4.460 1.00 0.00 C ATOM 271 O ALA A 19 -6.095 -7.360 -3.655 1.00 0.00 O ATOM 272 CB ALA A 19 -3.927 -8.169 -5.522 1.00 0.00 C ATOM 0 H ALA A 19 -3.455 -5.992 -6.677 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.835 -7.608 -6.345 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.335 -8.997 -4.942 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.546 -8.544 -6.472 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.115 -7.701 -4.965 1.00 0.00 H new ATOM 278 N ILE A 20 -5.443 -5.339 -4.249 1.00 0.00 N ATOM 279 CA ILE A 20 -5.933 -4.685 -2.988 1.00 0.00 C ATOM 280 C ILE A 20 -7.011 -3.659 -3.361 1.00 0.00 C ATOM 281 O ILE A 20 -7.139 -3.281 -4.509 1.00 0.00 O ATOM 282 CB ILE A 20 -4.750 -3.981 -2.297 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.606 -4.994 -2.035 1.00 0.00 C ATOM 284 CG2 ILE A 20 -5.203 -3.352 -0.974 1.00 0.00 C ATOM 285 CD1 ILE A 20 -4.099 -6.215 -1.238 1.00 0.00 C ATOM 0 H ILE A 20 -5.011 -4.696 -4.912 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.353 -5.426 -2.308 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.383 -3.192 -2.954 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.188 -5.325 -2.986 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.802 -4.502 -1.487 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.356 -2.858 -0.497 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.987 -2.620 -1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.588 -4.130 -0.314 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.269 -6.902 -1.074 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.493 -5.887 -0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.885 -6.722 -1.798 1.00 0.00 H new ATOM 297 N LYS A 21 -7.794 -3.215 -2.401 1.00 0.00 N ATOM 298 CA LYS A 21 -8.886 -2.218 -2.678 1.00 0.00 C ATOM 299 C LYS A 21 -8.499 -0.865 -2.084 1.00 0.00 C ATOM 300 O LYS A 21 -8.691 -0.613 -0.911 1.00 0.00 O ATOM 301 CB LYS A 21 -10.190 -2.696 -2.020 1.00 0.00 C ATOM 302 CG LYS A 21 -10.594 -4.095 -2.546 1.00 0.00 C ATOM 303 CD LYS A 21 -11.243 -3.992 -3.939 1.00 0.00 C ATOM 304 CE LYS A 21 -11.806 -5.357 -4.345 1.00 0.00 C ATOM 305 NZ LYS A 21 -10.689 -6.331 -4.494 1.00 0.00 N ATOM 0 H LYS A 21 -7.722 -3.504 -1.426 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.027 -2.123 -3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.064 -2.732 -0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.988 -1.982 -2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.714 -4.737 -2.597 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.290 -4.563 -1.850 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.039 -3.248 -3.926 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.507 -3.659 -4.671 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.512 -5.709 -3.593 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.355 -5.271 -5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.039 -7.192 -4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.934 -5.907 -5.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.313 -6.575 -3.555 1.00 0.00 H new ATOM 319 N GLY A 22 -7.950 0.007 -2.884 1.00 0.00 N ATOM 320 CA GLY A 22 -7.545 1.349 -2.366 1.00 0.00 C ATOM 321 C GLY A 22 -8.720 2.027 -1.692 1.00 0.00 C ATOM 322 O GLY A 22 -9.540 2.671 -2.314 1.00 0.00 O ATOM 0 H GLY A 22 -7.763 -0.150 -3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.723 1.241 -1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.180 1.968 -3.186 1.00 0.00 H new ATOM 326 N THR A 23 -8.798 1.864 -0.411 1.00 0.00 N ATOM 327 CA THR A 23 -9.903 2.460 0.369 1.00 0.00 C ATOM 328 C THR A 23 -9.628 3.961 0.632 1.00 0.00 C ATOM 329 O THR A 23 -10.282 4.590 1.440 1.00 0.00 O ATOM 330 CB THR A 23 -9.972 1.656 1.675 1.00 0.00 C ATOM 331 OG1 THR A 23 -10.538 0.384 1.395 1.00 0.00 O ATOM 332 CG2 THR A 23 -10.823 2.352 2.754 1.00 0.00 C ATOM 0 H THR A 23 -8.127 1.330 0.141 1.00 0.00 H new ATOM 0 HA THR A 23 -10.853 2.414 -0.163 1.00 0.00 H new ATOM 0 HB THR A 23 -8.958 1.567 2.064 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.000 -0.071 0.714 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.838 1.740 3.656 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.393 3.327 2.984 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.841 2.482 2.387 1.00 0.00 H new ATOM 340 N GLY A 24 -8.675 4.554 -0.049 1.00 0.00 N ATOM 341 CA GLY A 24 -8.384 5.995 0.177 1.00 0.00 C ATOM 342 C GLY A 24 -9.527 6.855 -0.356 1.00 0.00 C ATOM 343 O GLY A 24 -10.488 7.130 0.334 1.00 0.00 O ATOM 0 H GLY A 24 -8.090 4.098 -0.749 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.244 6.182 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.453 6.267 -0.319 1.00 0.00 H new ATOM 347 N VAL A 25 -9.413 7.306 -1.577 1.00 0.00 N ATOM 348 CA VAL A 25 -10.486 8.192 -2.169 1.00 0.00 C ATOM 349 C VAL A 25 -10.526 7.986 -3.710 1.00 0.00 C ATOM 350 O VAL A 25 -9.551 8.253 -4.384 1.00 0.00 O ATOM 351 CB VAL A 25 -10.122 9.654 -1.781 1.00 0.00 C ATOM 352 CG1 VAL A 25 -8.914 10.167 -2.596 1.00 0.00 C ATOM 353 CG2 VAL A 25 -11.316 10.609 -1.975 1.00 0.00 C ATOM 0 H VAL A 25 -8.629 7.106 -2.197 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.480 7.952 -1.790 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.857 9.640 -0.724 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.685 11.191 -2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.049 9.532 -2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.154 10.140 -3.659 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.022 11.620 -1.694 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.624 10.598 -3.020 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.147 10.285 -1.348 1.00 0.00 H new ATOM 363 N GLY A 26 -11.620 7.481 -4.291 1.00 0.00 N ATOM 364 CA GLY A 26 -11.621 7.261 -5.769 1.00 0.00 C ATOM 365 C GLY A 26 -10.655 6.120 -6.089 1.00 0.00 C ATOM 366 O GLY A 26 -10.224 5.953 -7.212 1.00 0.00 O ATOM 0 H GLY A 26 -12.480 7.224 -3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.625 7.016 -6.115 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.318 8.171 -6.288 1.00 0.00 H new ATOM 370 N GLY A 27 -10.315 5.322 -5.102 1.00 0.00 N ATOM 371 CA GLY A 27 -9.381 4.177 -5.331 1.00 0.00 C ATOM 372 C GLY A 27 -7.924 4.629 -5.174 1.00 0.00 C ATOM 373 O GLY A 27 -7.048 4.165 -5.877 1.00 0.00 O ATOM 0 H GLY A 27 -10.648 5.418 -4.143 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.597 3.377 -4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.535 3.769 -6.330 1.00 0.00 H new ATOM 377 N ARG A 28 -7.647 5.516 -4.248 1.00 0.00 N ATOM 378 CA ARG A 28 -6.237 5.975 -4.041 1.00 0.00 C ATOM 379 C ARG A 28 -5.534 4.973 -3.122 1.00 0.00 C ATOM 380 O ARG A 28 -5.930 4.770 -1.992 1.00 0.00 O ATOM 381 CB ARG A 28 -6.249 7.370 -3.393 1.00 0.00 C ATOM 382 CG ARG A 28 -4.818 7.858 -3.087 1.00 0.00 C ATOM 383 CD ARG A 28 -3.957 7.889 -4.366 1.00 0.00 C ATOM 384 NE ARG A 28 -2.827 8.847 -4.170 1.00 0.00 N ATOM 385 CZ ARG A 28 -1.812 8.853 -4.994 1.00 0.00 C ATOM 386 NH1 ARG A 28 -1.777 8.019 -5.999 1.00 0.00 N ATOM 387 NH2 ARG A 28 -0.831 9.695 -4.815 1.00 0.00 N ATOM 0 H ARG A 28 -8.336 5.941 -3.627 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.709 6.034 -4.993 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.743 8.078 -4.059 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.830 7.340 -2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.857 8.854 -2.647 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.356 7.201 -2.350 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.572 6.893 -4.585 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.563 8.191 -5.220 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.848 9.501 -3.388 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.543 7.361 -6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.984 8.026 -6.640 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.856 10.348 -4.032 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.039 9.700 -5.458 1.00 0.00 H new ATOM 401 N LEU A 29 -4.503 4.336 -3.603 1.00 0.00 N ATOM 402 CA LEU A 29 -3.783 3.335 -2.763 1.00 0.00 C ATOM 403 C LEU A 29 -3.069 4.056 -1.615 1.00 0.00 C ATOM 404 O LEU A 29 -2.186 4.864 -1.827 1.00 0.00 O ATOM 405 CB LEU A 29 -2.789 2.580 -3.666 1.00 0.00 C ATOM 406 CG LEU A 29 -1.845 1.631 -2.867 1.00 0.00 C ATOM 407 CD1 LEU A 29 -0.695 2.399 -2.153 1.00 0.00 C ATOM 408 CD2 LEU A 29 -2.655 0.812 -1.844 1.00 0.00 C ATOM 0 H LEU A 29 -4.127 4.465 -4.542 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.475 2.618 -2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.344 1.998 -4.401 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.188 3.302 -4.219 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.382 0.957 -3.588 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.067 1.692 -1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.093 2.925 -2.894 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.118 3.119 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.984 0.153 -1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.152 1.488 -1.149 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.402 0.214 -2.366 1.00 0.00 H new ATOM 420 N THR A 30 -3.466 3.769 -0.390 1.00 0.00 N ATOM 421 CA THR A 30 -2.857 4.419 0.816 1.00 0.00 C ATOM 422 C THR A 30 -2.014 3.387 1.584 1.00 0.00 C ATOM 423 O THR A 30 -2.152 2.194 1.401 1.00 0.00 O ATOM 424 CB THR A 30 -3.998 4.953 1.705 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.049 4.001 1.735 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.548 6.260 1.123 1.00 0.00 C ATOM 0 H THR A 30 -4.203 3.097 -0.176 1.00 0.00 H new ATOM 0 HA THR A 30 -2.207 5.243 0.521 1.00 0.00 H new ATOM 0 HB THR A 30 -3.612 5.130 2.709 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.675 3.104 1.862 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.354 6.630 1.757 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.751 7.002 1.078 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.931 6.078 0.119 1.00 0.00 H new ATOM 434 N ARG A 31 -1.126 3.850 2.426 1.00 0.00 N ATOM 435 CA ARG A 31 -0.243 2.921 3.199 1.00 0.00 C ATOM 436 C ARG A 31 -1.025 2.241 4.337 1.00 0.00 C ATOM 437 O ARG A 31 -0.647 1.192 4.822 1.00 0.00 O ATOM 438 CB ARG A 31 0.909 3.734 3.802 1.00 0.00 C ATOM 439 CG ARG A 31 1.900 2.802 4.511 1.00 0.00 C ATOM 440 CD ARG A 31 3.122 3.605 4.963 1.00 0.00 C ATOM 441 NE ARG A 31 3.801 4.186 3.767 1.00 0.00 N ATOM 442 CZ ARG A 31 4.696 5.131 3.905 1.00 0.00 C ATOM 443 NH1 ARG A 31 5.003 5.574 5.094 1.00 0.00 N ATOM 444 NH2 ARG A 31 5.283 5.631 2.852 1.00 0.00 N ATOM 0 H ARG A 31 -0.973 4.841 2.614 1.00 0.00 H new ATOM 0 HA ARG A 31 0.135 2.149 2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.420 4.291 3.017 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.517 4.465 4.509 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.422 2.332 5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.207 2.001 3.839 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.818 4.400 5.644 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.812 2.962 5.510 1.00 0.00 H new ATOM 0 HE ARG A 31 3.566 3.844 2.835 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.545 5.184 5.918 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.701 6.310 5.199 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.044 5.285 1.923 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.981 6.367 2.958 1.00 0.00 H new ATOM 458 N GLU A 32 -2.086 2.851 4.788 1.00 0.00 N ATOM 459 CA GLU A 32 -2.870 2.278 5.925 1.00 0.00 C ATOM 460 C GLU A 32 -3.514 0.925 5.579 1.00 0.00 C ATOM 461 O GLU A 32 -3.809 0.146 6.462 1.00 0.00 O ATOM 462 CB GLU A 32 -3.976 3.264 6.316 1.00 0.00 C ATOM 463 CG GLU A 32 -3.363 4.619 6.691 1.00 0.00 C ATOM 464 CD GLU A 32 -2.566 4.486 7.991 1.00 0.00 C ATOM 465 OE1 GLU A 32 -3.173 4.563 9.046 1.00 0.00 O ATOM 466 OE2 GLU A 32 -1.361 4.311 7.909 1.00 0.00 O ATOM 0 H GLU A 32 -2.448 3.729 4.416 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.175 2.112 6.748 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.673 3.388 5.488 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.546 2.869 7.156 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.713 4.969 5.889 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.150 5.364 6.811 1.00 0.00 H new ATOM 473 N ASP A 33 -3.746 0.625 4.323 1.00 0.00 N ATOM 474 CA ASP A 33 -4.389 -0.690 3.973 1.00 0.00 C ATOM 475 C ASP A 33 -3.296 -1.740 3.769 1.00 0.00 C ATOM 476 O ASP A 33 -3.268 -2.739 4.458 1.00 0.00 O ATOM 477 CB ASP A 33 -5.203 -0.534 2.682 1.00 0.00 C ATOM 478 CG ASP A 33 -6.171 0.641 2.830 1.00 0.00 C ATOM 479 OD1 ASP A 33 -6.760 0.768 3.890 1.00 0.00 O ATOM 480 OD2 ASP A 33 -6.307 1.394 1.879 1.00 0.00 O ATOM 0 H ASP A 33 -3.522 1.225 3.529 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.053 -1.004 4.779 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.536 -0.365 1.837 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.755 -1.450 2.474 1.00 0.00 H new ATOM 485 N VAL A 34 -2.387 -1.522 2.829 1.00 0.00 N ATOM 486 CA VAL A 34 -1.281 -2.504 2.588 1.00 0.00 C ATOM 487 C VAL A 34 -0.726 -3.014 3.930 1.00 0.00 C ATOM 488 O VAL A 34 -0.261 -4.131 4.038 1.00 0.00 O ATOM 489 CB VAL A 34 -0.163 -1.808 1.803 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.856 -2.847 1.326 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.770 -1.088 0.592 1.00 0.00 C ATOM 0 H VAL A 34 -2.371 -0.702 2.222 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.664 -3.352 2.020 1.00 0.00 H new ATOM 0 HB VAL A 34 0.338 -1.084 2.446 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.649 -2.349 0.768 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.284 -3.359 2.188 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.361 -3.573 0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.021 -0.591 0.030 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.270 -1.813 -0.050 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.493 -0.347 0.934 1.00 0.00 H new ATOM 501 N GLU A 35 -0.789 -2.198 4.959 1.00 0.00 N ATOM 502 CA GLU A 35 -0.288 -2.626 6.297 1.00 0.00 C ATOM 503 C GLU A 35 -1.361 -3.490 6.988 1.00 0.00 C ATOM 504 O GLU A 35 -1.062 -4.578 7.435 1.00 0.00 O ATOM 505 CB GLU A 35 0.014 -1.388 7.148 1.00 0.00 C ATOM 506 CG GLU A 35 1.236 -0.661 6.574 1.00 0.00 C ATOM 507 CD GLU A 35 1.524 0.590 7.408 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.576 1.264 7.775 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.687 0.852 7.664 1.00 0.00 O ATOM 0 H GLU A 35 -1.168 -1.252 4.924 1.00 0.00 H new ATOM 0 HA GLU A 35 0.625 -3.210 6.180 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.848 -0.721 7.158 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.203 -1.680 8.181 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.102 -1.323 6.580 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.053 -0.385 5.536 1.00 0.00 H new ATOM 516 N LYS A 36 -2.615 -3.035 7.082 1.00 0.00 N ATOM 517 CA LYS A 36 -3.669 -3.884 7.747 1.00 0.00 C ATOM 518 C LYS A 36 -3.573 -5.329 7.222 1.00 0.00 C ATOM 519 O LYS A 36 -3.774 -6.282 7.948 1.00 0.00 O ATOM 520 CB LYS A 36 -5.064 -3.306 7.440 1.00 0.00 C ATOM 521 CG LYS A 36 -5.310 -2.051 8.292 1.00 0.00 C ATOM 522 CD LYS A 36 -6.589 -1.351 7.825 1.00 0.00 C ATOM 523 CE LYS A 36 -6.903 -0.183 8.762 1.00 0.00 C ATOM 524 NZ LYS A 36 -5.797 0.813 8.700 1.00 0.00 N ATOM 0 H LYS A 36 -2.937 -2.133 6.732 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.511 -3.884 8.825 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.139 -3.058 6.381 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.830 -4.053 7.648 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.397 -2.325 9.343 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.462 -1.372 8.209 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.466 -0.989 6.804 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.420 -2.057 7.815 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.845 0.285 8.475 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.025 -0.544 9.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.196 1.769 8.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.228 0.754 9.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.194 0.612 7.877 1.00 0.00 H new ATOM 538 N HIS A 37 -3.222 -5.486 5.975 1.00 0.00 N ATOM 539 CA HIS A 37 -3.057 -6.848 5.404 1.00 0.00 C ATOM 540 C HIS A 37 -1.850 -7.475 6.095 1.00 0.00 C ATOM 541 O HIS A 37 -1.983 -8.306 6.973 1.00 0.00 O ATOM 542 CB HIS A 37 -2.799 -6.728 3.897 1.00 0.00 C ATOM 543 CG HIS A 37 -2.633 -8.094 3.288 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.767 -9.257 4.030 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.344 -8.498 2.005 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.561 -10.295 3.199 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.299 -9.888 1.953 1.00 0.00 N ATOM 0 H HIS A 37 -3.042 -4.722 5.324 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.946 -7.460 5.556 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.629 -6.207 3.419 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -1.904 -6.132 3.720 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.178 -7.838 1.167 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.602 -11.331 3.502 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.107 -10.471 1.139 1.00 0.00 H new ATOM 555 N LEU A 38 -0.671 -7.054 5.729 1.00 0.00 N ATOM 556 CA LEU A 38 0.553 -7.597 6.393 1.00 0.00 C ATOM 557 C LEU A 38 0.494 -7.217 7.895 1.00 0.00 C ATOM 558 O LEU A 38 -0.289 -7.784 8.630 1.00 0.00 O ATOM 559 CB LEU A 38 1.804 -6.980 5.754 1.00 0.00 C ATOM 560 CG LEU A 38 1.848 -7.284 4.239 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.878 -6.361 3.570 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.240 -8.759 3.991 1.00 0.00 C ATOM 0 H LEU A 38 -0.500 -6.360 5.002 1.00 0.00 H new ATOM 0 HA LEU A 38 0.598 -8.680 6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.807 -5.902 5.914 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.698 -7.376 6.236 1.00 0.00 H new ATOM 0 HG LEU A 38 0.859 -7.111 3.815 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.914 -6.570 2.501 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.591 -5.321 3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.861 -6.536 4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.265 -8.953 2.919 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.224 -8.951 4.418 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.507 -9.414 4.461 1.00 0.00 H new ATOM 574 N ALA A 39 1.293 -6.257 8.377 1.00 0.00 N ATOM 575 CA ALA A 39 1.214 -5.887 9.825 1.00 0.00 C ATOM 576 C ALA A 39 1.280 -7.145 10.700 1.00 0.00 C ATOM 577 O ALA A 39 0.923 -7.126 11.861 1.00 0.00 O ATOM 578 CB ALA A 39 -0.102 -5.140 10.085 1.00 0.00 C ATOM 0 H ALA A 39 1.976 -5.735 7.829 1.00 0.00 H new ATOM 0 HA ALA A 39 2.057 -5.244 10.077 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.164 -4.868 11.139 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.135 -4.237 9.475 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.943 -5.783 9.826 1.00 0.00 H new ATOM 584 N LYS A 40 1.729 -8.240 10.148 1.00 0.00 N ATOM 585 CA LYS A 40 1.815 -9.495 10.944 1.00 0.00 C ATOM 586 C LYS A 40 2.775 -9.285 12.120 1.00 0.00 C ATOM 587 O LYS A 40 3.809 -8.673 11.912 1.00 0.00 O ATOM 588 CB LYS A 40 2.330 -10.634 10.043 1.00 0.00 C ATOM 589 CG LYS A 40 2.188 -12.010 10.750 1.00 0.00 C ATOM 590 CD LYS A 40 0.768 -12.577 10.576 1.00 0.00 C ATOM 591 CE LYS A 40 0.709 -13.991 11.157 1.00 0.00 C ATOM 592 NZ LYS A 40 -0.638 -14.576 10.907 1.00 0.00 N ATOM 593 OXT LYS A 40 2.458 -9.740 13.207 1.00 0.00 O ATOM 0 H LYS A 40 2.040 -8.318 9.180 1.00 0.00 H new ATOM 0 HA LYS A 40 0.829 -9.758 11.328 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.772 -10.643 9.107 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.375 -10.458 9.789 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.916 -12.710 10.340 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.413 -11.902 11.811 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.044 -11.935 11.079 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.499 -12.595 9.520 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.478 -14.615 10.702 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.912 -13.964 12.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.678 -15.537 11.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.363 -13.985 11.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.815 -14.615 9.883 1.00 0.00 H new TER 607 LYS A 40