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 -11:sc= 0.821 USER MOD Single : A 13 HIS : no HE2:sc= -2.73! C(o=-2.7!,f=-4!) USER MOD Single : A 14 ASN : amide:sc= -1.35 K(o=-1.3,f=-5!) USER MOD Single : A 18 SER OG : rot -56:sc= 1.15 USER MOD Single : A 21 LYS NZ :NH3+ 159:sc= -0.197 (180deg=-0.986) USER MOD Single : A 23 THR OG1 : rot -170:sc= -0.342 USER MOD Single : A 30 THR OG1 : rot 82:sc= 0.702 USER MOD Single : A 36 LYS NZ :NH3+ -157:sc= -0.185 (180deg=-0.949) USER MOD Single : A 37 HIS : no HD1:sc= -0.854 K(o=-0.85,f=-2!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 2 9.330 12.442 -2.535 1.00 0.00 N ATOM 2 CA LEU A 2 10.233 12.789 -1.399 1.00 0.00 C ATOM 3 C LEU A 2 10.891 11.510 -0.870 1.00 0.00 C ATOM 4 O LEU A 2 12.098 11.422 -0.761 1.00 0.00 O ATOM 5 CB LEU A 2 9.419 13.461 -0.278 1.00 0.00 C ATOM 6 CG LEU A 2 8.471 14.517 -0.865 1.00 0.00 C ATOM 7 CD1 LEU A 2 7.729 15.210 0.282 1.00 0.00 C ATOM 8 CD2 LEU A 2 9.265 15.561 -1.673 1.00 0.00 C ATOM 0 HA LEU A 2 11.004 13.479 -1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.845 12.709 0.264 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.093 13.927 0.440 1.00 0.00 H new ATOM 0 HG LEU A 2 7.759 14.031 -1.531 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.053 15.962 -0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.156 14.472 0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.450 15.690 0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.579 16.303 -2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.986 16.054 -1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.793 15.066 -2.488 1.00 0.00 H new ATOM 20 N SER A 3 10.106 10.520 -0.543 1.00 0.00 N ATOM 21 CA SER A 3 10.677 9.244 -0.021 1.00 0.00 C ATOM 22 C SER A 3 9.589 8.155 -0.035 1.00 0.00 C ATOM 23 O SER A 3 9.127 7.751 1.015 1.00 0.00 O ATOM 24 CB SER A 3 11.157 9.459 1.417 1.00 0.00 C ATOM 25 OG SER A 3 12.246 10.372 1.418 1.00 0.00 O ATOM 0 H SER A 3 9.089 10.539 -0.615 1.00 0.00 H new ATOM 0 HA SER A 3 11.514 8.933 -0.647 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.343 9.846 2.030 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.463 8.509 1.856 1.00 0.00 H new ATOM 0 HG SER A 3 12.556 10.513 0.499 1.00 0.00 H new ATOM 31 N PRO A 4 9.191 7.705 -1.214 1.00 0.00 N ATOM 32 CA PRO A 4 8.147 6.667 -1.318 1.00 0.00 C ATOM 33 C PRO A 4 8.648 5.366 -0.662 1.00 0.00 C ATOM 34 O PRO A 4 9.187 4.492 -1.312 1.00 0.00 O ATOM 35 CB PRO A 4 7.888 6.505 -2.846 1.00 0.00 C ATOM 36 CG PRO A 4 8.876 7.463 -3.591 1.00 0.00 C ATOM 37 CD PRO A 4 9.733 8.178 -2.512 1.00 0.00 C ATOM 0 HA PRO A 4 7.223 6.928 -0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.048 5.472 -3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.855 6.754 -3.089 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.512 6.902 -4.276 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.327 8.190 -4.189 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.788 7.925 -2.615 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.655 9.262 -2.601 1.00 0.00 H new ATOM 45 N ALA A 5 8.472 5.239 0.626 1.00 0.00 N ATOM 46 CA ALA A 5 8.930 4.006 1.329 1.00 0.00 C ATOM 47 C ALA A 5 7.976 2.854 1.007 1.00 0.00 C ATOM 48 O ALA A 5 8.285 1.698 1.221 1.00 0.00 O ATOM 49 CB ALA A 5 8.928 4.254 2.840 1.00 0.00 C ATOM 0 H ALA A 5 8.030 5.938 1.223 1.00 0.00 H new ATOM 0 HA ALA A 5 9.937 3.751 0.999 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.262 3.354 3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.601 5.079 3.074 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.919 4.506 3.166 1.00 0.00 H new ATOM 55 N ILE A 6 6.812 3.163 0.502 1.00 0.00 N ATOM 56 CA ILE A 6 5.826 2.092 0.174 1.00 0.00 C ATOM 57 C ILE A 6 6.281 1.338 -1.072 1.00 0.00 C ATOM 58 O ILE A 6 6.159 0.131 -1.154 1.00 0.00 O ATOM 59 CB ILE A 6 4.448 2.722 -0.055 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.408 1.613 -0.250 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.476 3.633 -1.292 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.011 2.231 -0.331 1.00 0.00 C ATOM 0 H ILE A 6 6.500 4.113 0.302 1.00 0.00 H new ATOM 0 HA ILE A 6 5.760 1.387 1.003 1.00 0.00 H new ATOM 0 HB ILE A 6 4.183 3.324 0.814 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.623 1.054 -1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.456 0.905 0.577 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.490 4.073 -1.442 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.209 4.426 -1.143 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.749 3.047 -2.170 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.272 1.442 -0.470 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.798 2.770 0.592 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.967 2.922 -1.173 1.00 0.00 H new ATOM 74 N ARG A 7 6.825 2.028 -2.039 1.00 0.00 N ATOM 75 CA ARG A 7 7.307 1.333 -3.269 1.00 0.00 C ATOM 76 C ARG A 7 8.256 0.211 -2.845 1.00 0.00 C ATOM 77 O ARG A 7 8.270 -0.864 -3.410 1.00 0.00 O ATOM 78 CB ARG A 7 8.050 2.329 -4.164 1.00 0.00 C ATOM 79 CG ARG A 7 8.420 1.654 -5.487 1.00 0.00 C ATOM 80 CD ARG A 7 9.072 2.680 -6.417 1.00 0.00 C ATOM 81 NE ARG A 7 10.315 3.207 -5.779 1.00 0.00 N ATOM 82 CZ ARG A 7 11.190 3.878 -6.483 1.00 0.00 C ATOM 83 NH1 ARG A 7 10.986 4.092 -7.755 1.00 0.00 N ATOM 84 NH2 ARG A 7 12.272 4.334 -5.913 1.00 0.00 N ATOM 0 H ARG A 7 6.956 3.039 -2.031 1.00 0.00 H new ATOM 0 HA ARG A 7 6.465 0.922 -3.825 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.424 3.201 -4.352 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.950 2.684 -3.661 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.104 0.825 -5.306 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.529 1.236 -5.956 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.309 2.219 -7.376 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.379 3.497 -6.619 1.00 0.00 H new ATOM 0 HE ARG A 7 10.483 3.043 -4.786 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.142 3.736 -8.203 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.671 4.616 -8.300 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.434 4.167 -4.920 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.955 4.857 -6.461 1.00 0.00 H new ATOM 98 N ARG A 8 9.039 0.465 -1.834 1.00 0.00 N ATOM 99 CA ARG A 8 9.986 -0.572 -1.337 1.00 0.00 C ATOM 100 C ARG A 8 9.204 -1.772 -0.780 1.00 0.00 C ATOM 101 O ARG A 8 9.427 -2.897 -1.172 1.00 0.00 O ATOM 102 CB ARG A 8 10.857 0.025 -0.229 1.00 0.00 C ATOM 103 CG ARG A 8 11.648 1.211 -0.786 1.00 0.00 C ATOM 104 CD ARG A 8 12.561 1.774 0.305 1.00 0.00 C ATOM 105 NE ARG A 8 13.544 0.725 0.714 1.00 0.00 N ATOM 106 CZ ARG A 8 14.596 1.045 1.424 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.795 2.284 1.783 1.00 0.00 N ATOM 108 NH2 ARG A 8 15.448 0.120 1.775 1.00 0.00 N ATOM 0 H ARG A 8 9.064 1.350 -1.328 1.00 0.00 H new ATOM 0 HA ARG A 8 10.616 -0.906 -2.161 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.233 0.349 0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.539 -0.731 0.159 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.241 0.895 -1.644 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.965 1.984 -1.138 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.085 2.657 -0.062 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.969 2.089 1.164 1.00 0.00 H new ATOM 0 HE ARG A 8 13.394 -0.246 0.438 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.129 3.007 1.510 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.616 2.529 2.336 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.293 -0.849 1.496 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.269 0.366 2.328 1.00 0.00 H new ATOM 122 N LEU A 9 8.297 -1.547 0.143 1.00 0.00 N ATOM 123 CA LEU A 9 7.516 -2.680 0.732 1.00 0.00 C ATOM 124 C LEU A 9 6.909 -3.547 -0.388 1.00 0.00 C ATOM 125 O LEU A 9 7.162 -4.732 -0.467 1.00 0.00 O ATOM 126 CB LEU A 9 6.377 -2.097 1.636 1.00 0.00 C ATOM 127 CG LEU A 9 6.165 -2.947 2.926 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.090 -2.484 4.067 1.00 0.00 C ATOM 129 CD2 LEU A 9 4.697 -2.868 3.394 1.00 0.00 C ATOM 0 H LEU A 9 8.065 -0.625 0.513 1.00 0.00 H new ATOM 0 HA LEU A 9 8.177 -3.305 1.332 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.623 -1.072 1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.447 -2.060 1.069 1.00 0.00 H new ATOM 0 HG LEU A 9 6.412 -3.979 2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.915 -3.099 4.950 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.130 -2.584 3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.881 -1.441 4.304 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.570 -3.468 4.295 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.439 -1.831 3.609 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.044 -3.249 2.609 1.00 0.00 H new ATOM 141 N LEU A 10 6.098 -2.966 -1.243 1.00 0.00 N ATOM 142 CA LEU A 10 5.466 -3.761 -2.346 1.00 0.00 C ATOM 143 C LEU A 10 6.530 -4.606 -3.049 1.00 0.00 C ATOM 144 O LEU A 10 6.355 -5.788 -3.270 1.00 0.00 O ATOM 145 CB LEU A 10 4.816 -2.820 -3.370 1.00 0.00 C ATOM 146 CG LEU A 10 3.840 -1.853 -2.681 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.301 -0.870 -3.728 1.00 0.00 C ATOM 148 CD2 LEU A 10 2.664 -2.626 -2.044 1.00 0.00 C ATOM 0 H LEU A 10 5.847 -1.978 -1.224 1.00 0.00 H new ATOM 0 HA LEU A 10 4.703 -4.411 -1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.588 -2.254 -3.892 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.286 -3.404 -4.122 1.00 0.00 H new ATOM 0 HG LEU A 10 4.365 -1.316 -1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.606 -0.177 -3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.130 -0.312 -4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.783 -1.422 -4.513 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.985 -1.923 -1.562 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.128 -3.175 -2.818 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.048 -3.326 -1.302 1.00 0.00 H new ATOM 160 N ALA A 11 7.638 -4.010 -3.392 1.00 0.00 N ATOM 161 CA ALA A 11 8.719 -4.778 -4.069 1.00 0.00 C ATOM 162 C ALA A 11 9.429 -5.656 -3.041 1.00 0.00 C ATOM 163 O ALA A 11 10.112 -6.599 -3.390 1.00 0.00 O ATOM 164 CB ALA A 11 9.723 -3.807 -4.695 1.00 0.00 C ATOM 0 H ALA A 11 7.841 -3.023 -3.232 1.00 0.00 H new ATOM 0 HA ALA A 11 8.289 -5.404 -4.851 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.514 -4.370 -5.190 1.00 0.00 H new ATOM 0 HB2 ALA A 11 9.214 -3.178 -5.425 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.157 -3.180 -3.916 1.00 0.00 H new ATOM 170 N GLU A 12 9.273 -5.363 -1.774 1.00 0.00 N ATOM 171 CA GLU A 12 9.944 -6.196 -0.740 1.00 0.00 C ATOM 172 C GLU A 12 9.249 -7.568 -0.681 1.00 0.00 C ATOM 173 O GLU A 12 9.842 -8.582 -0.991 1.00 0.00 O ATOM 174 CB GLU A 12 9.859 -5.517 0.639 1.00 0.00 C ATOM 175 CG GLU A 12 10.814 -6.219 1.625 1.00 0.00 C ATOM 176 CD GLU A 12 12.266 -5.874 1.283 1.00 0.00 C ATOM 177 OE1 GLU A 12 12.646 -4.732 1.486 1.00 0.00 O ATOM 178 OE2 GLU A 12 12.973 -6.757 0.826 1.00 0.00 O ATOM 0 H GLU A 12 8.714 -4.588 -1.417 1.00 0.00 H new ATOM 0 HA GLU A 12 10.995 -6.316 -1.002 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.121 -4.463 0.552 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.837 -5.561 1.014 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.589 -5.909 2.645 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.668 -7.298 1.580 1.00 0.00 H new ATOM 185 N HIS A 13 7.993 -7.618 -0.262 1.00 0.00 N ATOM 186 CA HIS A 13 7.284 -8.937 -0.166 1.00 0.00 C ATOM 187 C HIS A 13 6.744 -9.391 -1.550 1.00 0.00 C ATOM 188 O HIS A 13 6.073 -10.397 -1.647 1.00 0.00 O ATOM 189 CB HIS A 13 6.112 -8.802 0.824 1.00 0.00 C ATOM 190 CG HIS A 13 6.473 -7.885 1.954 1.00 0.00 C ATOM 191 ND1 HIS A 13 7.069 -8.321 3.129 1.00 0.00 N ATOM 192 CD2 HIS A 13 6.286 -6.542 2.106 1.00 0.00 C ATOM 193 CE1 HIS A 13 7.211 -7.241 3.925 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.751 -6.143 3.349 1.00 0.00 N ATOM 0 H HIS A 13 7.439 -6.807 0.013 1.00 0.00 H new ATOM 0 HA HIS A 13 7.993 -9.688 0.182 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.234 -8.418 0.305 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.847 -9.784 1.217 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.347 -9.277 3.349 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.843 -5.889 1.369 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.647 -7.270 4.913 1.00 0.00 H new ATOM 202 N ASN A 14 7.038 -8.669 -2.607 1.00 0.00 N ATOM 203 CA ASN A 14 6.563 -9.061 -3.976 1.00 0.00 C ATOM 204 C ASN A 14 5.023 -9.053 -4.091 1.00 0.00 C ATOM 205 O ASN A 14 4.424 -10.051 -4.440 1.00 0.00 O ATOM 206 CB ASN A 14 7.103 -10.459 -4.328 1.00 0.00 C ATOM 207 CG ASN A 14 8.567 -10.560 -3.898 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.860 -10.709 -2.728 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.506 -10.487 -4.801 1.00 0.00 N ATOM 0 H ASN A 14 7.594 -7.814 -2.579 1.00 0.00 H new ATOM 0 HA ASN A 14 6.944 -8.320 -4.679 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.512 -11.226 -3.828 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.014 -10.636 -5.400 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.486 -10.555 -4.525 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.261 -10.362 -5.783 1.00 0.00 H new ATOM 216 N LEU A 15 4.384 -7.924 -3.846 1.00 0.00 N ATOM 217 CA LEU A 15 2.879 -7.823 -3.989 1.00 0.00 C ATOM 218 C LEU A 15 2.578 -7.035 -5.275 1.00 0.00 C ATOM 219 O LEU A 15 3.461 -6.734 -6.053 1.00 0.00 O ATOM 220 CB LEU A 15 2.283 -7.074 -2.756 1.00 0.00 C ATOM 221 CG LEU A 15 1.757 -8.058 -1.657 1.00 0.00 C ATOM 222 CD1 LEU A 15 0.327 -8.517 -2.001 1.00 0.00 C ATOM 223 CD2 LEU A 15 2.682 -9.297 -1.491 1.00 0.00 C ATOM 0 H LEU A 15 4.841 -7.061 -3.551 1.00 0.00 H new ATOM 0 HA LEU A 15 2.433 -8.816 -4.041 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.046 -6.426 -2.325 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.467 -6.431 -3.085 1.00 0.00 H new ATOM 0 HG LEU A 15 1.754 -7.518 -0.710 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.031 -9.201 -1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.332 -7.650 -2.050 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.330 -9.025 -2.965 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.278 -9.952 -0.719 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.736 -9.840 -2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.681 -8.969 -1.203 1.00 0.00 H new ATOM 235 N ASP A 16 1.331 -6.694 -5.492 1.00 0.00 N ATOM 236 CA ASP A 16 0.945 -5.917 -6.714 1.00 0.00 C ATOM 237 C ASP A 16 -0.205 -4.971 -6.364 1.00 0.00 C ATOM 238 O ASP A 16 -1.321 -5.397 -6.142 1.00 0.00 O ATOM 239 CB ASP A 16 0.489 -6.883 -7.810 1.00 0.00 C ATOM 240 CG ASP A 16 1.612 -7.876 -8.117 1.00 0.00 C ATOM 241 OD1 ASP A 16 1.712 -8.864 -7.408 1.00 0.00 O ATOM 242 OD2 ASP A 16 2.353 -7.630 -9.054 1.00 0.00 O ATOM 0 H ASP A 16 0.556 -6.923 -4.869 1.00 0.00 H new ATOM 0 HA ASP A 16 1.801 -5.343 -7.069 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.405 -7.417 -7.489 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.223 -6.329 -8.710 1.00 0.00 H new ATOM 247 N ALA A 17 0.061 -3.689 -6.304 1.00 0.00 N ATOM 248 CA ALA A 17 -1.016 -2.708 -5.958 1.00 0.00 C ATOM 249 C ALA A 17 -2.289 -2.982 -6.777 1.00 0.00 C ATOM 250 O ALA A 17 -3.349 -2.471 -6.474 1.00 0.00 O ATOM 251 CB ALA A 17 -0.519 -1.293 -6.262 1.00 0.00 C ATOM 0 H ALA A 17 0.978 -3.279 -6.480 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.254 -2.809 -4.899 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.298 -0.572 -6.013 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.371 -1.085 -5.669 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.276 -1.213 -7.322 1.00 0.00 H new ATOM 257 N SER A 18 -2.196 -3.779 -7.815 1.00 0.00 N ATOM 258 CA SER A 18 -3.399 -4.079 -8.654 1.00 0.00 C ATOM 259 C SER A 18 -4.166 -5.266 -8.067 1.00 0.00 C ATOM 260 O SER A 18 -4.766 -6.039 -8.788 1.00 0.00 O ATOM 261 CB SER A 18 -2.945 -4.428 -10.071 1.00 0.00 C ATOM 262 OG SER A 18 -4.080 -4.757 -10.860 1.00 0.00 O ATOM 0 H SER A 18 -1.336 -4.236 -8.118 1.00 0.00 H new ATOM 0 HA SER A 18 -4.051 -3.205 -8.672 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.413 -3.586 -10.513 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.249 -5.267 -10.046 1.00 0.00 H new ATOM 0 HG SER A 18 -4.575 -5.487 -10.432 1.00 0.00 H new ATOM 268 N ALA A 19 -4.157 -5.422 -6.762 1.00 0.00 N ATOM 269 CA ALA A 19 -4.894 -6.567 -6.122 1.00 0.00 C ATOM 270 C ALA A 19 -5.480 -6.120 -4.787 1.00 0.00 C ATOM 271 O ALA A 19 -6.035 -6.909 -4.048 1.00 0.00 O ATOM 272 CB ALA A 19 -3.927 -7.731 -5.888 1.00 0.00 C ATOM 0 H ALA A 19 -3.671 -4.806 -6.110 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.700 -6.889 -6.781 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.461 -8.560 -5.424 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.511 -8.055 -6.842 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.120 -7.407 -5.231 1.00 0.00 H new ATOM 278 N ILE A 20 -5.366 -4.853 -4.491 1.00 0.00 N ATOM 279 CA ILE A 20 -5.908 -4.284 -3.205 1.00 0.00 C ATOM 280 C ILE A 20 -6.964 -3.224 -3.544 1.00 0.00 C ATOM 281 O ILE A 20 -7.099 -2.813 -4.679 1.00 0.00 O ATOM 282 CB ILE A 20 -4.750 -3.646 -2.414 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.631 -4.692 -2.184 1.00 0.00 C ATOM 284 CG2 ILE A 20 -5.256 -3.106 -1.066 1.00 0.00 C ATOM 285 CD1 ILE A 20 -4.159 -5.948 -1.467 1.00 0.00 C ATOM 0 H ILE A 20 -4.912 -4.168 -5.094 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.364 -5.068 -2.600 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.346 -2.814 -2.991 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.197 -4.976 -3.143 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.832 -4.245 -1.593 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.426 -2.658 -0.519 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.024 -2.352 -1.241 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.677 -3.924 -0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.343 -6.656 -1.325 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.569 -5.668 -0.497 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.940 -6.411 -2.071 1.00 0.00 H new ATOM 297 N LYS A 21 -7.726 -2.785 -2.571 1.00 0.00 N ATOM 298 CA LYS A 21 -8.786 -1.765 -2.833 1.00 0.00 C ATOM 299 C LYS A 21 -8.174 -0.357 -2.822 1.00 0.00 C ATOM 300 O LYS A 21 -7.110 -0.127 -3.361 1.00 0.00 O ATOM 301 CB LYS A 21 -9.871 -1.903 -1.752 1.00 0.00 C ATOM 302 CG LYS A 21 -9.240 -1.814 -0.350 1.00 0.00 C ATOM 303 CD LYS A 21 -10.336 -1.711 0.731 1.00 0.00 C ATOM 304 CE LYS A 21 -11.082 -3.045 0.894 1.00 0.00 C ATOM 305 NZ LYS A 21 -10.107 -4.162 1.062 1.00 0.00 N ATOM 0 H LYS A 21 -7.657 -3.093 -1.601 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.232 -1.925 -3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.617 -1.118 -1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.389 -2.855 -1.866 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.622 -2.693 -0.167 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.584 -0.945 -0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -9.887 -1.424 1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.043 -0.926 0.462 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.744 -2.997 1.759 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.710 -3.228 0.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.580 -4.970 1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.745 -4.450 0.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.316 -3.845 1.658 1.00 0.00 H new ATOM 319 N GLY A 22 -8.851 0.587 -2.220 1.00 0.00 N ATOM 320 CA GLY A 22 -8.349 1.998 -2.163 1.00 0.00 C ATOM 321 C GLY A 22 -8.661 2.575 -0.818 1.00 0.00 C ATOM 322 O GLY A 22 -7.792 2.895 -0.033 1.00 0.00 O ATOM 0 H GLY A 22 -9.747 0.439 -1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.274 2.022 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.816 2.595 -2.946 1.00 0.00 H new ATOM 326 N THR A 23 -9.915 2.719 -0.586 1.00 0.00 N ATOM 327 CA THR A 23 -10.419 3.276 0.673 1.00 0.00 C ATOM 328 C THR A 23 -9.962 4.732 0.877 1.00 0.00 C ATOM 329 O THR A 23 -10.572 5.469 1.625 1.00 0.00 O ATOM 330 CB THR A 23 -9.990 2.385 1.850 1.00 0.00 C ATOM 331 OG1 THR A 23 -10.574 1.100 1.695 1.00 0.00 O ATOM 332 CG2 THR A 23 -10.456 2.995 3.179 1.00 0.00 C ATOM 0 H THR A 23 -10.645 2.461 -1.249 1.00 0.00 H new ATOM 0 HA THR A 23 -11.508 3.292 0.626 1.00 0.00 H new ATOM 0 HB THR A 23 -8.903 2.306 1.860 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.438 0.578 2.513 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.145 2.353 4.003 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.012 3.983 3.301 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.542 3.083 3.178 1.00 0.00 H new ATOM 340 N GLY A 24 -8.917 5.163 0.221 1.00 0.00 N ATOM 341 CA GLY A 24 -8.467 6.571 0.389 1.00 0.00 C ATOM 342 C GLY A 24 -9.594 7.500 -0.081 1.00 0.00 C ATOM 343 O GLY A 24 -10.591 7.661 0.595 1.00 0.00 O ATOM 0 H GLY A 24 -8.359 4.601 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.223 6.769 1.433 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.561 6.751 -0.190 1.00 0.00 H new ATOM 347 N VAL A 25 -9.462 8.077 -1.260 1.00 0.00 N ATOM 348 CA VAL A 25 -10.549 8.963 -1.829 1.00 0.00 C ATOM 349 C VAL A 25 -10.793 8.511 -3.276 1.00 0.00 C ATOM 350 O VAL A 25 -9.862 8.146 -3.969 1.00 0.00 O ATOM 351 CB VAL A 25 -10.147 10.458 -1.820 1.00 0.00 C ATOM 352 CG1 VAL A 25 -10.108 10.997 -0.384 1.00 0.00 C ATOM 353 CG2 VAL A 25 -8.775 10.657 -2.477 1.00 0.00 C ATOM 0 H VAL A 25 -8.643 7.973 -1.859 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.445 8.869 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.896 11.008 -2.390 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.824 12.049 -0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.093 10.893 0.070 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.379 10.432 0.197 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.513 11.715 -2.459 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.024 10.088 -1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.812 10.310 -3.509 1.00 0.00 H new ATOM 363 N GLY A 26 -12.019 8.508 -3.750 1.00 0.00 N ATOM 364 CA GLY A 26 -12.261 8.052 -5.147 1.00 0.00 C ATOM 365 C GLY A 26 -11.750 6.612 -5.306 1.00 0.00 C ATOM 366 O GLY A 26 -11.763 6.056 -6.387 1.00 0.00 O ATOM 0 H GLY A 26 -12.849 8.799 -3.233 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.325 8.100 -5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.752 8.711 -5.850 1.00 0.00 H new ATOM 370 N GLY A 27 -11.301 6.001 -4.232 1.00 0.00 N ATOM 371 CA GLY A 27 -10.792 4.598 -4.315 1.00 0.00 C ATOM 372 C GLY A 27 -9.362 4.594 -4.860 1.00 0.00 C ATOM 373 O GLY A 27 -9.032 3.833 -5.747 1.00 0.00 O ATOM 0 H GLY A 27 -11.266 6.417 -3.301 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.816 4.134 -3.329 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -11.439 4.005 -4.962 1.00 0.00 H new ATOM 377 N ARG A 28 -8.498 5.430 -4.330 1.00 0.00 N ATOM 378 CA ARG A 28 -7.079 5.457 -4.814 1.00 0.00 C ATOM 379 C ARG A 28 -6.272 4.427 -4.027 1.00 0.00 C ATOM 380 O ARG A 28 -6.417 3.236 -4.220 1.00 0.00 O ATOM 381 CB ARG A 28 -6.496 6.875 -4.635 1.00 0.00 C ATOM 382 CG ARG A 28 -5.108 6.962 -5.303 1.00 0.00 C ATOM 383 CD ARG A 28 -4.645 8.423 -5.365 1.00 0.00 C ATOM 384 NE ARG A 28 -4.837 9.065 -4.030 1.00 0.00 N ATOM 385 CZ ARG A 28 -4.260 10.207 -3.756 1.00 0.00 C ATOM 386 NH1 ARG A 28 -3.510 10.797 -4.648 1.00 0.00 N ATOM 387 NH2 ARG A 28 -4.432 10.758 -2.585 1.00 0.00 N ATOM 0 H ARG A 28 -8.714 6.093 -3.585 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.034 5.206 -5.874 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.168 7.612 -5.076 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.414 7.112 -3.574 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.387 6.367 -4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.152 6.543 -6.308 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.595 8.471 -5.655 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.211 8.963 -6.124 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.421 8.611 -3.328 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.372 10.368 -5.563 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.062 11.687 -4.430 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.015 10.298 -1.886 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.983 11.648 -2.369 1.00 0.00 H new ATOM 401 N LEU A 29 -5.420 4.868 -3.159 1.00 0.00 N ATOM 402 CA LEU A 29 -4.587 3.911 -2.359 1.00 0.00 C ATOM 403 C LEU A 29 -3.979 4.638 -1.154 1.00 0.00 C ATOM 404 O LEU A 29 -3.701 5.820 -1.207 1.00 0.00 O ATOM 405 CB LEU A 29 -3.484 3.355 -3.276 1.00 0.00 C ATOM 406 CG LEU A 29 -2.490 2.456 -2.510 1.00 0.00 C ATOM 407 CD1 LEU A 29 -3.204 1.214 -1.946 1.00 0.00 C ATOM 408 CD2 LEU A 29 -1.389 2.016 -3.484 1.00 0.00 C ATOM 0 H LEU A 29 -5.255 5.855 -2.959 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.198 3.090 -1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.940 2.784 -4.085 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.944 4.183 -3.735 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.064 3.014 -1.676 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.486 0.594 -1.410 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.994 1.527 -1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.638 0.641 -2.765 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.675 1.379 -2.962 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.834 1.461 -4.310 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.875 2.895 -3.873 1.00 0.00 H new ATOM 420 N THR A 30 -3.763 3.932 -0.062 1.00 0.00 N ATOM 421 CA THR A 30 -3.168 4.567 1.157 1.00 0.00 C ATOM 422 C THR A 30 -2.292 3.530 1.882 1.00 0.00 C ATOM 423 O THR A 30 -2.471 2.336 1.737 1.00 0.00 O ATOM 424 CB THR A 30 -4.305 5.063 2.077 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.376 4.133 2.037 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.819 6.426 1.592 1.00 0.00 C ATOM 0 H THR A 30 -3.976 2.939 0.033 1.00 0.00 H new ATOM 0 HA THR A 30 -2.548 5.420 0.879 1.00 0.00 H new ATOM 0 HB THR A 30 -3.923 5.159 3.093 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.186 3.389 2.646 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.620 6.767 2.247 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.004 7.149 1.609 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.198 6.331 0.575 1.00 0.00 H new ATOM 434 N ARG A 31 -1.330 3.988 2.637 1.00 0.00 N ATOM 435 CA ARG A 31 -0.407 3.058 3.357 1.00 0.00 C ATOM 436 C ARG A 31 -1.143 2.318 4.488 1.00 0.00 C ATOM 437 O ARG A 31 -0.718 1.271 4.939 1.00 0.00 O ATOM 438 CB ARG A 31 0.739 3.884 3.951 1.00 0.00 C ATOM 439 CG ARG A 31 1.739 2.971 4.679 1.00 0.00 C ATOM 440 CD ARG A 31 3.004 3.770 5.044 1.00 0.00 C ATOM 441 NE ARG A 31 3.790 3.022 6.071 1.00 0.00 N ATOM 442 CZ ARG A 31 5.039 3.333 6.306 1.00 0.00 C ATOM 443 NH1 ARG A 31 5.615 4.293 5.633 1.00 0.00 N ATOM 444 NH2 ARG A 31 5.713 2.680 7.213 1.00 0.00 N ATOM 0 H ARG A 31 -1.141 4.979 2.788 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.027 2.314 2.656 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.248 4.433 3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.340 4.624 4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.283 2.563 5.581 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.002 2.125 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.612 3.934 4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.728 4.752 5.427 1.00 0.00 H new ATOM 0 HE ARG A 31 3.350 2.264 6.592 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.091 4.803 4.922 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.589 4.533 5.819 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.266 1.928 7.738 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.687 2.921 7.397 1.00 0.00 H new ATOM 458 N GLU A 32 -2.223 2.870 4.968 1.00 0.00 N ATOM 459 CA GLU A 32 -2.973 2.233 6.096 1.00 0.00 C ATOM 460 C GLU A 32 -3.576 0.873 5.704 1.00 0.00 C ATOM 461 O GLU A 32 -3.837 0.049 6.560 1.00 0.00 O ATOM 462 CB GLU A 32 -4.104 3.167 6.538 1.00 0.00 C ATOM 463 CG GLU A 32 -3.530 4.528 6.949 1.00 0.00 C ATOM 464 CD GLU A 32 -2.701 4.378 8.227 1.00 0.00 C ATOM 465 OE1 GLU A 32 -3.215 3.816 9.180 1.00 0.00 O ATOM 466 OE2 GLU A 32 -1.567 4.829 8.230 1.00 0.00 O ATOM 0 H GLU A 32 -2.624 3.743 4.626 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.264 2.063 6.907 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.819 3.295 5.726 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.646 2.725 7.374 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.909 4.928 6.147 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.339 5.240 7.111 1.00 0.00 H new ATOM 473 N ASP A 33 -3.814 0.619 4.439 1.00 0.00 N ATOM 474 CA ASP A 33 -4.415 -0.699 4.033 1.00 0.00 C ATOM 475 C ASP A 33 -3.286 -1.689 3.737 1.00 0.00 C ATOM 476 O ASP A 33 -3.183 -2.712 4.384 1.00 0.00 O ATOM 477 CB ASP A 33 -5.271 -0.503 2.776 1.00 0.00 C ATOM 478 CG ASP A 33 -6.284 0.616 3.019 1.00 0.00 C ATOM 479 OD1 ASP A 33 -5.860 1.711 3.349 1.00 0.00 O ATOM 480 OD2 ASP A 33 -7.467 0.360 2.870 1.00 0.00 O ATOM 0 H ASP A 33 -3.620 1.262 3.671 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.041 -1.085 4.837 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.636 -0.255 1.926 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.789 -1.429 2.528 1.00 0.00 H new ATOM 485 N VAL A 34 -2.431 -1.394 2.765 1.00 0.00 N ATOM 486 CA VAL A 34 -1.295 -2.316 2.435 1.00 0.00 C ATOM 487 C VAL A 34 -0.661 -2.857 3.729 1.00 0.00 C ATOM 488 O VAL A 34 -0.127 -3.945 3.763 1.00 0.00 O ATOM 489 CB VAL A 34 -0.248 -1.542 1.622 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.774 -2.521 1.028 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.953 -0.777 0.488 1.00 0.00 C ATOM 0 H VAL A 34 -2.479 -0.552 2.191 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.665 -3.159 1.852 1.00 0.00 H new ATOM 0 HB VAL A 34 0.271 -0.837 2.272 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.515 -1.968 0.452 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.270 -3.062 1.834 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.263 -3.230 0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.214 -0.225 -0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.471 -1.484 -0.161 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.675 -0.079 0.913 1.00 0.00 H new ATOM 501 N GLU A 35 -0.746 -2.109 4.805 1.00 0.00 N ATOM 502 CA GLU A 35 -0.182 -2.586 6.103 1.00 0.00 C ATOM 503 C GLU A 35 -1.218 -3.497 6.789 1.00 0.00 C ATOM 504 O GLU A 35 -0.899 -4.606 7.169 1.00 0.00 O ATOM 505 CB GLU A 35 0.122 -1.381 7.001 1.00 0.00 C ATOM 506 CG GLU A 35 1.315 -0.606 6.435 1.00 0.00 C ATOM 507 CD GLU A 35 1.619 0.593 7.336 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.678 1.235 7.772 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.788 0.848 7.573 1.00 0.00 O ATOM 0 H GLU A 35 -1.183 -1.188 4.837 1.00 0.00 H new ATOM 0 HA GLU A 35 0.739 -3.142 5.928 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.751 -0.731 7.062 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.341 -1.716 8.015 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.187 -1.256 6.371 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.095 -0.267 5.423 1.00 0.00 H new ATOM 516 N LYS A 36 -2.465 -3.052 6.955 1.00 0.00 N ATOM 517 CA LYS A 36 -3.499 -3.922 7.614 1.00 0.00 C ATOM 518 C LYS A 36 -3.430 -5.348 7.037 1.00 0.00 C ATOM 519 O LYS A 36 -3.627 -6.322 7.735 1.00 0.00 O ATOM 520 CB LYS A 36 -4.896 -3.324 7.363 1.00 0.00 C ATOM 521 CG LYS A 36 -5.967 -4.025 8.245 1.00 0.00 C ATOM 522 CD LYS A 36 -6.023 -3.395 9.649 1.00 0.00 C ATOM 523 CE LYS A 36 -7.159 -4.035 10.449 1.00 0.00 C ATOM 524 NZ LYS A 36 -8.449 -3.831 9.731 1.00 0.00 N ATOM 0 H LYS A 36 -2.797 -2.133 6.662 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.307 -3.967 8.686 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.883 -2.256 7.580 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.158 -3.432 6.311 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.944 -3.947 7.768 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.737 -5.087 8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.073 -3.542 10.164 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.180 -2.319 9.571 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.969 -5.100 10.582 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.211 -3.594 11.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.237 -3.898 10.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.454 -2.891 9.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.558 -4.561 8.999 1.00 0.00 H new ATOM 538 N HIS A 37 -3.118 -5.467 5.774 1.00 0.00 N ATOM 539 CA HIS A 37 -2.995 -6.814 5.154 1.00 0.00 C ATOM 540 C HIS A 37 -1.737 -7.458 5.727 1.00 0.00 C ATOM 541 O HIS A 37 -1.800 -8.383 6.512 1.00 0.00 O ATOM 542 CB HIS A 37 -2.863 -6.660 3.634 1.00 0.00 C ATOM 543 CG HIS A 37 -2.690 -8.011 2.991 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.787 -9.191 3.712 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.427 -8.386 1.693 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.586 -10.209 2.854 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.361 -9.773 1.612 1.00 0.00 N ATOM 0 H HIS A 37 -2.943 -4.684 5.144 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.869 -7.430 5.364 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.749 -6.168 3.232 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -2.010 -6.024 3.398 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.292 -7.707 0.864 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.604 -11.251 3.136 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.180 -10.337 0.781 1.00 0.00 H new ATOM 555 N LEU A 38 -0.593 -6.949 5.363 1.00 0.00 N ATOM 556 CA LEU A 38 0.679 -7.508 5.918 1.00 0.00 C ATOM 557 C LEU A 38 0.655 -7.284 7.454 1.00 0.00 C ATOM 558 O LEU A 38 -0.073 -7.959 8.153 1.00 0.00 O ATOM 559 CB LEU A 38 1.883 -6.771 5.308 1.00 0.00 C ATOM 560 CG LEU A 38 2.144 -7.236 3.861 1.00 0.00 C ATOM 561 CD1 LEU A 38 0.863 -7.140 3.016 1.00 0.00 C ATOM 562 CD2 LEU A 38 3.237 -6.348 3.249 1.00 0.00 C ATOM 0 H LEU A 38 -0.480 -6.174 4.709 1.00 0.00 H new ATOM 0 HA LEU A 38 0.767 -8.569 5.682 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.700 -5.697 5.320 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.769 -6.950 5.916 1.00 0.00 H new ATOM 0 HG LEU A 38 2.465 -8.278 3.872 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.072 -7.473 1.999 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.090 -7.772 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.517 -6.106 2.995 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.432 -6.665 2.225 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.905 -5.310 3.250 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.150 -6.438 3.837 1.00 0.00 H new ATOM 574 N ALA A 39 1.417 -6.329 8.003 1.00 0.00 N ATOM 575 CA ALA A 39 1.367 -6.097 9.478 1.00 0.00 C ATOM 576 C ALA A 39 1.520 -7.422 10.234 1.00 0.00 C ATOM 577 O ALA A 39 0.722 -7.756 11.087 1.00 0.00 O ATOM 578 CB ALA A 39 0.023 -5.447 9.836 1.00 0.00 C ATOM 0 H ALA A 39 2.053 -5.721 7.487 1.00 0.00 H new ATOM 0 HA ALA A 39 2.187 -5.439 9.766 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.022 -5.274 10.911 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.073 -4.497 9.311 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.791 -6.108 9.540 1.00 0.00 H new ATOM 584 N LYS A 40 2.541 -8.178 9.924 1.00 0.00 N ATOM 585 CA LYS A 40 2.755 -9.483 10.620 1.00 0.00 C ATOM 586 C LYS A 40 1.479 -10.329 10.550 1.00 0.00 C ATOM 587 O LYS A 40 0.628 -10.014 9.733 1.00 0.00 O ATOM 588 CB LYS A 40 3.118 -9.229 12.086 1.00 0.00 C ATOM 589 CG LYS A 40 4.301 -8.260 12.159 1.00 0.00 C ATOM 590 CD LYS A 40 4.716 -8.070 13.620 1.00 0.00 C ATOM 591 CE LYS A 40 5.986 -7.218 13.684 1.00 0.00 C ATOM 592 NZ LYS A 40 6.363 -6.995 15.108 1.00 0.00 N ATOM 593 OXT LYS A 40 1.375 -11.273 11.315 1.00 0.00 O ATOM 0 H LYS A 40 3.238 -7.947 9.216 1.00 0.00 H new ATOM 0 HA LYS A 40 3.568 -10.019 10.130 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.261 -8.814 12.617 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.373 -10.168 12.577 1.00 0.00 H new ATOM 0 HG2 LYS A 40 5.139 -8.648 11.579 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.027 -7.301 11.720 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.913 -7.587 14.177 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.891 -9.039 14.088 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.798 -7.717 13.155 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.821 -6.262 13.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.226 -6.416 15.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.590 -6.502 15.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 6.537 -7.911 15.569 1.00 0.00 H new TER 607 LYS A 40