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 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -1.88 K(o=-1.9,f=-3.2!) USER MOD Single : A 14 ASN : amide:sc= -1.16 K(o=-1.2,f=-1.7) USER MOD Single : A 18 SER OG : rot -49:sc= 0.774 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -46:sc= 0.0123 USER MOD Single : A 30 THR OG1 : rot 59:sc= 0.00278 USER MOD Single : A 36 LYS NZ :NH3+ -155:sc= -0.159 (180deg=-0.946) USER MOD Single : A 37 HIS : no HD1:sc= -0.701 K(o=-0.7,f=-1.5!) USER MOD Single : A 40 LYS NZ :NH3+ 161:sc= -0.0294 (180deg=-0.463) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 2 6.630 12.294 -1.457 1.00 0.00 N ATOM 2 CA LEU A 2 7.613 12.686 -0.404 1.00 0.00 C ATOM 3 C LEU A 2 8.324 11.427 0.102 1.00 0.00 C ATOM 4 O LEU A 2 7.925 10.828 1.080 1.00 0.00 O ATOM 5 CB LEU A 2 6.864 13.374 0.751 1.00 0.00 C ATOM 6 CG LEU A 2 7.821 13.757 1.900 1.00 0.00 C ATOM 7 CD1 LEU A 2 8.940 14.696 1.398 1.00 0.00 C ATOM 8 CD2 LEU A 2 7.005 14.461 2.993 1.00 0.00 C ATOM 0 HA LEU A 2 8.351 13.377 -0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.364 14.269 0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.088 12.709 1.129 1.00 0.00 H new ATOM 0 HG LEU A 2 8.291 12.856 2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.600 14.951 2.227 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.513 14.195 0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.497 15.606 0.994 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.663 14.740 3.816 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.540 15.356 2.580 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.231 13.787 3.361 1.00 0.00 H new ATOM 20 N SER A 3 9.372 11.018 -0.564 1.00 0.00 N ATOM 21 CA SER A 3 10.112 9.794 -0.130 1.00 0.00 C ATOM 22 C SER A 3 9.128 8.620 0.057 1.00 0.00 C ATOM 23 O SER A 3 8.916 8.185 1.172 1.00 0.00 O ATOM 24 CB SER A 3 10.820 10.078 1.197 1.00 0.00 C ATOM 25 OG SER A 3 11.663 8.981 1.522 1.00 0.00 O ATOM 0 H SER A 3 9.749 11.479 -1.392 1.00 0.00 H new ATOM 0 HA SER A 3 10.844 9.528 -0.892 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.407 10.993 1.121 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.086 10.235 1.988 1.00 0.00 H new ATOM 0 HG SER A 3 12.120 9.159 2.371 1.00 0.00 H new ATOM 31 N PRO A 4 8.542 8.135 -1.026 1.00 0.00 N ATOM 32 CA PRO A 4 7.582 7.018 -0.934 1.00 0.00 C ATOM 33 C PRO A 4 8.309 5.748 -0.453 1.00 0.00 C ATOM 34 O PRO A 4 8.792 4.958 -1.239 1.00 0.00 O ATOM 35 CB PRO A 4 7.012 6.857 -2.375 1.00 0.00 C ATOM 36 CG PRO A 4 7.807 7.835 -3.302 1.00 0.00 C ATOM 37 CD PRO A 4 8.778 8.644 -2.400 1.00 0.00 C ATOM 0 HA PRO A 4 6.780 7.199 -0.218 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.121 5.828 -2.719 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.947 7.089 -2.395 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.360 7.281 -4.060 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.126 8.503 -3.829 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.814 8.495 -2.703 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.577 9.713 -2.464 1.00 0.00 H new ATOM 45 N ALA A 5 8.385 5.550 0.837 1.00 0.00 N ATOM 46 CA ALA A 5 9.072 4.337 1.368 1.00 0.00 C ATOM 47 C ALA A 5 8.191 3.111 1.117 1.00 0.00 C ATOM 48 O ALA A 5 8.643 1.982 1.172 1.00 0.00 O ATOM 49 CB ALA A 5 9.301 4.500 2.872 1.00 0.00 C ATOM 0 H ALA A 5 8.001 6.176 1.545 1.00 0.00 H new ATOM 0 HA ALA A 5 10.031 4.209 0.867 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.803 3.614 3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.921 5.378 3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.342 4.624 3.375 1.00 0.00 H new ATOM 55 N ILE A 6 6.933 3.325 0.836 1.00 0.00 N ATOM 56 CA ILE A 6 6.024 2.175 0.577 1.00 0.00 C ATOM 57 C ILE A 6 6.425 1.519 -0.739 1.00 0.00 C ATOM 58 O ILE A 6 6.275 0.327 -0.919 1.00 0.00 O ATOM 59 CB ILE A 6 4.570 2.660 0.514 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.641 1.448 0.374 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.374 3.609 -0.678 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.184 1.906 0.464 1.00 0.00 C ATOM 0 H ILE A 6 6.498 4.246 0.775 1.00 0.00 H new ATOM 0 HA ILE A 6 6.106 1.447 1.384 1.00 0.00 H new ATOM 0 HB ILE A 6 4.332 3.202 1.430 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.818 0.949 -0.579 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.854 0.721 1.158 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.337 3.945 -0.709 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.031 4.471 -0.568 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.614 3.085 -1.603 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.525 1.044 0.364 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.012 2.385 1.428 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.976 2.616 -0.336 1.00 0.00 H new ATOM 74 N ARG A 7 6.970 2.281 -1.657 1.00 0.00 N ATOM 75 CA ARG A 7 7.415 1.680 -2.948 1.00 0.00 C ATOM 76 C ARG A 7 8.367 0.533 -2.614 1.00 0.00 C ATOM 77 O ARG A 7 8.409 -0.482 -3.279 1.00 0.00 O ATOM 78 CB ARG A 7 8.145 2.734 -3.786 1.00 0.00 C ATOM 79 CG ARG A 7 8.495 2.148 -5.155 1.00 0.00 C ATOM 80 CD ARG A 7 9.122 3.234 -6.030 1.00 0.00 C ATOM 81 NE ARG A 7 10.359 3.749 -5.368 1.00 0.00 N ATOM 82 CZ ARG A 7 11.216 4.476 -6.039 1.00 0.00 C ATOM 83 NH1 ARG A 7 10.998 4.759 -7.295 1.00 0.00 N ATOM 84 NH2 ARG A 7 12.293 4.919 -5.450 1.00 0.00 N ATOM 0 H ARG A 7 7.124 3.285 -1.567 1.00 0.00 H new ATOM 0 HA ARG A 7 6.561 1.318 -3.520 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.517 3.616 -3.907 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.052 3.056 -3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.188 1.315 -5.039 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.599 1.753 -5.633 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.363 2.830 -7.013 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.413 4.047 -6.184 1.00 0.00 H new ATOM 0 HE ARG A 7 10.537 3.533 -4.387 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.157 4.413 -7.757 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.669 5.326 -7.814 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.465 4.698 -4.469 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.963 5.486 -5.971 1.00 0.00 H new ATOM 98 N ARG A 8 9.105 0.694 -1.549 1.00 0.00 N ATOM 99 CA ARG A 8 10.037 -0.380 -1.111 1.00 0.00 C ATOM 100 C ARG A 8 9.206 -1.566 -0.603 1.00 0.00 C ATOM 101 O ARG A 8 9.220 -2.630 -1.182 1.00 0.00 O ATOM 102 CB ARG A 8 10.940 0.145 0.014 1.00 0.00 C ATOM 103 CG ARG A 8 11.546 1.500 -0.385 1.00 0.00 C ATOM 104 CD ARG A 8 12.358 1.368 -1.686 1.00 0.00 C ATOM 105 NE ARG A 8 13.280 2.537 -1.807 1.00 0.00 N ATOM 106 CZ ARG A 8 14.261 2.521 -2.673 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.442 1.480 -3.441 1.00 0.00 N ATOM 108 NH2 ARG A 8 15.061 3.547 -2.770 1.00 0.00 N ATOM 0 H ARG A 8 9.101 1.528 -0.962 1.00 0.00 H new ATOM 0 HA ARG A 8 10.665 -0.695 -1.944 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.364 0.252 0.933 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.735 -0.572 0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.752 2.235 -0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.188 1.867 0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.928 0.439 -1.681 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.688 1.327 -2.545 1.00 0.00 H new ATOM 0 HE ARG A 8 13.144 3.353 -1.211 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.818 0.677 -3.367 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.207 1.470 -4.115 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.922 4.361 -2.171 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.826 3.535 -3.445 1.00 0.00 H new ATOM 122 N LEU A 9 8.475 -1.388 0.473 1.00 0.00 N ATOM 123 CA LEU A 9 7.634 -2.505 1.016 1.00 0.00 C ATOM 124 C LEU A 9 6.805 -3.140 -0.120 1.00 0.00 C ATOM 125 O LEU A 9 6.714 -4.347 -0.228 1.00 0.00 O ATOM 126 CB LEU A 9 6.700 -1.933 2.131 1.00 0.00 C ATOM 127 CG LEU A 9 6.560 -2.928 3.319 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.749 -2.808 4.286 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.249 -2.673 4.087 1.00 0.00 C ATOM 0 H LEU A 9 8.424 -0.516 1.000 1.00 0.00 H new ATOM 0 HA LEU A 9 8.271 -3.280 1.443 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.100 -0.986 2.493 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.716 -1.724 1.712 1.00 0.00 H new ATOM 0 HG LEU A 9 6.546 -3.936 2.904 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.624 -3.515 5.106 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.674 -3.029 3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.793 -1.794 4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.169 -3.378 4.914 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.248 -1.655 4.477 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.402 -2.805 3.414 1.00 0.00 H new ATOM 141 N LEU A 10 6.205 -2.341 -0.964 1.00 0.00 N ATOM 142 CA LEU A 10 5.394 -2.908 -2.083 1.00 0.00 C ATOM 143 C LEU A 10 6.272 -3.871 -2.899 1.00 0.00 C ATOM 144 O LEU A 10 5.960 -5.035 -3.052 1.00 0.00 O ATOM 145 CB LEU A 10 4.888 -1.749 -2.974 1.00 0.00 C ATOM 146 CG LEU A 10 3.622 -2.155 -3.752 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.170 -0.975 -4.620 1.00 0.00 C ATOM 148 CD2 LEU A 10 3.905 -3.380 -4.646 1.00 0.00 C ATOM 0 H LEU A 10 6.241 -1.322 -0.927 1.00 0.00 H new ATOM 0 HA LEU A 10 4.536 -3.456 -1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.674 -0.878 -2.355 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.670 -1.457 -3.675 1.00 0.00 H new ATOM 0 HG LEU A 10 2.837 -2.419 -3.044 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.274 -1.254 -5.175 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.951 -0.118 -3.983 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.963 -0.713 -5.320 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.999 -3.652 -5.188 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.694 -3.137 -5.358 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.222 -4.218 -4.025 1.00 0.00 H new ATOM 160 N ALA A 11 7.367 -3.389 -3.418 1.00 0.00 N ATOM 161 CA ALA A 11 8.264 -4.267 -4.220 1.00 0.00 C ATOM 162 C ALA A 11 8.943 -5.289 -3.307 1.00 0.00 C ATOM 163 O ALA A 11 9.370 -6.338 -3.750 1.00 0.00 O ATOM 164 CB ALA A 11 9.328 -3.411 -4.911 1.00 0.00 C ATOM 0 H ALA A 11 7.680 -2.423 -3.321 1.00 0.00 H new ATOM 0 HA ALA A 11 7.675 -4.794 -4.970 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.985 -4.052 -5.498 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.844 -2.689 -5.568 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.914 -2.882 -4.159 1.00 0.00 H new ATOM 170 N GLU A 12 9.047 -4.999 -2.039 1.00 0.00 N ATOM 171 CA GLU A 12 9.698 -5.966 -1.113 1.00 0.00 C ATOM 172 C GLU A 12 8.897 -7.278 -1.133 1.00 0.00 C ATOM 173 O GLU A 12 9.361 -8.292 -1.615 1.00 0.00 O ATOM 174 CB GLU A 12 9.708 -5.400 0.313 1.00 0.00 C ATOM 175 CG GLU A 12 10.639 -6.235 1.198 1.00 0.00 C ATOM 176 CD GLU A 12 10.633 -5.672 2.620 1.00 0.00 C ATOM 177 OE1 GLU A 12 11.418 -4.776 2.884 1.00 0.00 O ATOM 178 OE2 GLU A 12 9.844 -6.145 3.420 1.00 0.00 O ATOM 0 H GLU A 12 8.711 -4.139 -1.607 1.00 0.00 H new ATOM 0 HA GLU A 12 10.725 -6.144 -1.431 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.039 -4.362 0.299 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.698 -5.407 0.724 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.314 -7.275 1.206 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.651 -6.221 0.794 1.00 0.00 H new ATOM 185 N HIS A 13 7.693 -7.266 -0.594 1.00 0.00 N ATOM 186 CA HIS A 13 6.872 -8.507 -0.568 1.00 0.00 C ATOM 187 C HIS A 13 6.448 -8.930 -1.995 1.00 0.00 C ATOM 188 O HIS A 13 5.924 -10.008 -2.192 1.00 0.00 O ATOM 189 CB HIS A 13 5.645 -8.238 0.297 1.00 0.00 C ATOM 190 CG HIS A 13 6.080 -7.597 1.588 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.838 -8.268 2.539 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.879 -6.339 2.097 1.00 0.00 C ATOM 193 CE1 HIS A 13 7.058 -7.409 3.556 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.493 -6.232 3.336 1.00 0.00 N ATOM 0 H HIS A 13 7.253 -6.447 -0.174 1.00 0.00 H new ATOM 0 HA HIS A 13 7.458 -9.327 -0.154 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.949 -7.585 -0.231 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.117 -9.170 0.500 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.167 -9.232 2.480 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.326 -5.551 1.607 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.626 -7.652 4.442 1.00 0.00 H new ATOM 202 N ASN A 14 6.694 -8.108 -2.988 1.00 0.00 N ATOM 203 CA ASN A 14 6.344 -8.467 -4.399 1.00 0.00 C ATOM 204 C ASN A 14 4.851 -8.800 -4.579 1.00 0.00 C ATOM 205 O ASN A 14 4.501 -9.928 -4.864 1.00 0.00 O ATOM 206 CB ASN A 14 7.185 -9.672 -4.837 1.00 0.00 C ATOM 207 CG ASN A 14 8.652 -9.427 -4.479 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.281 -8.539 -5.020 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.228 -10.182 -3.584 1.00 0.00 N ATOM 0 H ASN A 14 7.128 -7.192 -2.878 1.00 0.00 H new ATOM 0 HA ASN A 14 6.558 -7.595 -5.017 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.826 -10.577 -4.347 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.083 -9.829 -5.911 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.206 -10.027 -3.339 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.700 -10.927 -3.130 1.00 0.00 H new ATOM 216 N LEU A 15 3.977 -7.816 -4.470 1.00 0.00 N ATOM 217 CA LEU A 15 2.497 -8.048 -4.695 1.00 0.00 C ATOM 218 C LEU A 15 2.086 -7.270 -5.955 1.00 0.00 C ATOM 219 O LEU A 15 2.915 -6.718 -6.651 1.00 0.00 O ATOM 220 CB LEU A 15 1.678 -7.531 -3.477 1.00 0.00 C ATOM 221 CG LEU A 15 1.501 -8.648 -2.406 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.224 -8.019 -1.036 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.313 -9.562 -2.764 1.00 0.00 C ATOM 0 H LEU A 15 4.224 -6.855 -4.233 1.00 0.00 H new ATOM 0 HA LEU A 15 2.300 -9.113 -4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.183 -6.673 -3.033 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.700 -7.186 -3.812 1.00 0.00 H new ATOM 0 HG LEU A 15 2.420 -9.234 -2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.101 -8.806 -0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.060 -7.380 -0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.313 -7.423 -1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.207 -10.335 -2.003 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.601 -8.970 -2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.492 -10.028 -3.733 1.00 0.00 H new ATOM 235 N ASP A 16 0.803 -7.219 -6.233 1.00 0.00 N ATOM 236 CA ASP A 16 0.282 -6.475 -7.428 1.00 0.00 C ATOM 237 C ASP A 16 -0.762 -5.466 -6.950 1.00 0.00 C ATOM 238 O ASP A 16 -1.844 -5.833 -6.538 1.00 0.00 O ATOM 239 CB ASP A 16 -0.372 -7.466 -8.395 1.00 0.00 C ATOM 240 CG ASP A 16 -0.811 -6.733 -9.666 1.00 0.00 C ATOM 241 OD1 ASP A 16 -0.305 -5.650 -9.909 1.00 0.00 O ATOM 242 OD2 ASP A 16 -1.646 -7.270 -10.375 1.00 0.00 O ATOM 0 H ASP A 16 0.081 -7.670 -5.671 1.00 0.00 H new ATOM 0 HA ASP A 16 1.096 -5.960 -7.937 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.330 -8.261 -8.646 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.232 -7.938 -7.920 1.00 0.00 H new ATOM 247 N ALA A 17 -0.437 -4.196 -6.986 1.00 0.00 N ATOM 248 CA ALA A 17 -1.399 -3.144 -6.520 1.00 0.00 C ATOM 249 C ALA A 17 -2.812 -3.413 -7.062 1.00 0.00 C ATOM 250 O ALA A 17 -3.786 -2.889 -6.558 1.00 0.00 O ATOM 251 CB ALA A 17 -0.924 -1.775 -7.010 1.00 0.00 C ATOM 0 H ALA A 17 0.458 -3.840 -7.320 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.435 -3.165 -5.431 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.620 -1.007 -6.674 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.067 -1.568 -6.607 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.880 -1.773 -8.099 1.00 0.00 H new ATOM 257 N SER A 18 -2.935 -4.227 -8.082 1.00 0.00 N ATOM 258 CA SER A 18 -4.283 -4.534 -8.652 1.00 0.00 C ATOM 259 C SER A 18 -4.896 -5.722 -7.906 1.00 0.00 C ATOM 260 O SER A 18 -5.582 -6.539 -8.489 1.00 0.00 O ATOM 261 CB SER A 18 -4.134 -4.891 -10.132 1.00 0.00 C ATOM 262 OG SER A 18 -5.424 -5.068 -10.704 1.00 0.00 O ATOM 0 H SER A 18 -2.156 -4.694 -8.546 1.00 0.00 H new ATOM 0 HA SER A 18 -4.931 -3.664 -8.545 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.596 -4.101 -10.656 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.547 -5.803 -10.241 1.00 0.00 H new ATOM 0 HG SER A 18 -5.953 -5.669 -10.139 1.00 0.00 H new ATOM 268 N ALA A 19 -4.654 -5.825 -6.616 1.00 0.00 N ATOM 269 CA ALA A 19 -5.220 -6.962 -5.809 1.00 0.00 C ATOM 270 C ALA A 19 -5.722 -6.434 -4.471 1.00 0.00 C ATOM 271 O ALA A 19 -6.279 -7.160 -3.672 1.00 0.00 O ATOM 272 CB ALA A 19 -4.132 -8.012 -5.565 1.00 0.00 C ATOM 0 H ALA A 19 -4.085 -5.166 -6.084 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.046 -7.417 -6.356 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.544 -8.834 -4.980 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.772 -8.392 -6.521 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.304 -7.558 -5.020 1.00 0.00 H new ATOM 278 N ILE A 20 -5.536 -5.164 -4.245 1.00 0.00 N ATOM 279 CA ILE A 20 -5.993 -4.505 -2.971 1.00 0.00 C ATOM 280 C ILE A 20 -7.012 -3.416 -3.326 1.00 0.00 C ATOM 281 O ILE A 20 -7.076 -2.966 -4.453 1.00 0.00 O ATOM 282 CB ILE A 20 -4.782 -3.872 -2.262 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.693 -4.941 -1.994 1.00 0.00 C ATOM 284 CG2 ILE A 20 -5.224 -3.237 -0.940 1.00 0.00 C ATOM 285 CD1 ILE A 20 -4.253 -6.143 -1.213 1.00 0.00 C ATOM 0 H ILE A 20 -5.076 -4.533 -4.901 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.450 -5.239 -2.308 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.364 -3.101 -2.909 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.279 -5.284 -2.942 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.873 -4.492 -1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.362 -2.791 -0.444 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.968 -2.465 -1.138 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.657 -4.002 -0.296 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.458 -6.870 -1.045 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.643 -5.804 -0.253 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.055 -6.608 -1.787 1.00 0.00 H new ATOM 297 N LYS A 21 -7.814 -2.994 -2.370 1.00 0.00 N ATOM 298 CA LYS A 21 -8.852 -1.935 -2.626 1.00 0.00 C ATOM 299 C LYS A 21 -8.463 -0.650 -1.893 1.00 0.00 C ATOM 300 O LYS A 21 -8.748 -0.481 -0.725 1.00 0.00 O ATOM 301 CB LYS A 21 -10.203 -2.428 -2.096 1.00 0.00 C ATOM 302 CG LYS A 21 -11.300 -1.423 -2.461 1.00 0.00 C ATOM 303 CD LYS A 21 -12.665 -1.990 -2.063 1.00 0.00 C ATOM 304 CE LYS A 21 -13.758 -0.975 -2.401 1.00 0.00 C ATOM 305 NZ LYS A 21 -15.076 -1.489 -1.930 1.00 0.00 N ATOM 0 H LYS A 21 -7.793 -3.343 -1.412 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.919 -1.736 -3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.436 -3.405 -2.520 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.156 -2.553 -1.014 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.125 -0.476 -1.950 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.278 -1.217 -3.531 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.849 -2.927 -2.589 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.680 -2.215 -0.997 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.539 -0.018 -1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.787 -0.800 -3.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.820 -0.799 -2.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.285 -2.393 -2.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.044 -1.634 -0.901 1.00 0.00 H new ATOM 319 N GLY A 22 -7.814 0.258 -2.570 1.00 0.00 N ATOM 320 CA GLY A 22 -7.410 1.531 -1.906 1.00 0.00 C ATOM 321 C GLY A 22 -8.633 2.246 -1.381 1.00 0.00 C ATOM 322 O GLY A 22 -9.438 2.774 -2.123 1.00 0.00 O ATOM 0 H GLY A 22 -7.547 0.174 -3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.721 1.322 -1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.881 2.169 -2.614 1.00 0.00 H new ATOM 326 N THR A 23 -8.784 2.246 -0.092 1.00 0.00 N ATOM 327 CA THR A 23 -9.957 2.896 0.530 1.00 0.00 C ATOM 328 C THR A 23 -9.750 4.419 0.625 1.00 0.00 C ATOM 329 O THR A 23 -10.461 5.100 1.337 1.00 0.00 O ATOM 330 CB THR A 23 -10.148 2.259 1.914 1.00 0.00 C ATOM 331 OG1 THR A 23 -11.496 2.424 2.330 1.00 0.00 O ATOM 332 CG2 THR A 23 -9.206 2.883 2.960 1.00 0.00 C ATOM 0 H THR A 23 -8.133 1.816 0.565 1.00 0.00 H new ATOM 0 HA THR A 23 -10.852 2.746 -0.074 1.00 0.00 H new ATOM 0 HB THR A 23 -9.907 1.199 1.834 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.777 3.349 2.169 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.370 2.407 3.927 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.171 2.734 2.653 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.410 3.951 3.042 1.00 0.00 H new ATOM 340 N GLY A 24 -8.793 4.965 -0.087 1.00 0.00 N ATOM 341 CA GLY A 24 -8.567 6.436 -0.027 1.00 0.00 C ATOM 342 C GLY A 24 -9.663 7.157 -0.817 1.00 0.00 C ATOM 343 O GLY A 24 -9.484 8.284 -1.224 1.00 0.00 O ATOM 0 H GLY A 24 -8.162 4.454 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.571 6.773 1.010 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.588 6.681 -0.438 1.00 0.00 H new ATOM 347 N VAL A 25 -10.791 6.510 -1.026 1.00 0.00 N ATOM 348 CA VAL A 25 -11.930 7.156 -1.802 1.00 0.00 C ATOM 349 C VAL A 25 -11.407 7.641 -3.191 1.00 0.00 C ATOM 350 O VAL A 25 -10.574 8.521 -3.253 1.00 0.00 O ATOM 351 CB VAL A 25 -12.470 8.347 -0.965 1.00 0.00 C ATOM 352 CG1 VAL A 25 -13.591 9.100 -1.699 1.00 0.00 C ATOM 353 CG2 VAL A 25 -13.026 7.819 0.364 1.00 0.00 C ATOM 0 H VAL A 25 -10.981 5.563 -0.697 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.734 6.441 -1.976 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.643 9.037 -0.798 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -13.941 9.926 -1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -13.210 9.491 -2.642 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -14.418 8.418 -1.896 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -13.407 8.652 0.956 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -13.834 7.115 0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.233 7.315 0.916 1.00 0.00 H new ATOM 363 N GLY A 26 -11.853 7.071 -4.323 1.00 0.00 N ATOM 364 CA GLY A 26 -11.315 7.513 -5.651 1.00 0.00 C ATOM 365 C GLY A 26 -10.204 6.537 -6.037 1.00 0.00 C ATOM 366 O GLY A 26 -9.562 6.671 -7.060 1.00 0.00 O ATOM 0 H GLY A 26 -12.555 6.332 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.103 7.516 -6.404 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.929 8.531 -5.590 1.00 0.00 H new ATOM 370 N GLY A 27 -9.986 5.541 -5.210 1.00 0.00 N ATOM 371 CA GLY A 27 -8.934 4.523 -5.493 1.00 0.00 C ATOM 372 C GLY A 27 -7.556 5.056 -5.099 1.00 0.00 C ATOM 373 O GLY A 27 -6.541 4.511 -5.486 1.00 0.00 O ATOM 0 H GLY A 27 -10.501 5.392 -4.342 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.148 3.607 -4.942 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.943 4.267 -6.552 1.00 0.00 H new ATOM 377 N ARG A 28 -7.502 6.105 -4.320 1.00 0.00 N ATOM 378 CA ARG A 28 -6.179 6.644 -3.897 1.00 0.00 C ATOM 379 C ARG A 28 -5.554 5.662 -2.906 1.00 0.00 C ATOM 380 O ARG A 28 -5.908 5.625 -1.747 1.00 0.00 O ATOM 381 CB ARG A 28 -6.369 8.008 -3.228 1.00 0.00 C ATOM 382 CG ARG A 28 -6.847 9.024 -4.269 1.00 0.00 C ATOM 383 CD ARG A 28 -6.930 10.412 -3.631 1.00 0.00 C ATOM 384 NE ARG A 28 -7.318 11.411 -4.672 1.00 0.00 N ATOM 385 CZ ARG A 28 -7.725 12.606 -4.326 1.00 0.00 C ATOM 386 NH1 ARG A 28 -7.796 12.936 -3.065 1.00 0.00 N ATOM 387 NH2 ARG A 28 -8.061 13.469 -5.245 1.00 0.00 N ATOM 0 H ARG A 28 -8.313 6.608 -3.961 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.528 6.766 -4.762 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.096 7.930 -2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.431 8.341 -2.783 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.161 9.042 -5.116 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.823 8.732 -4.656 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.661 10.410 -2.822 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.969 10.681 -3.192 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.265 11.160 -5.659 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.534 12.262 -2.346 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.114 13.868 -2.799 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.006 13.212 -6.231 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.378 14.401 -4.978 1.00 0.00 H new ATOM 401 N LEU A 29 -4.634 4.852 -3.353 1.00 0.00 N ATOM 402 CA LEU A 29 -3.999 3.858 -2.436 1.00 0.00 C ATOM 403 C LEU A 29 -3.495 4.569 -1.172 1.00 0.00 C ATOM 404 O LEU A 29 -3.205 5.749 -1.184 1.00 0.00 O ATOM 405 CB LEU A 29 -2.845 3.173 -3.184 1.00 0.00 C ATOM 406 CG LEU A 29 -2.080 2.177 -2.286 1.00 0.00 C ATOM 407 CD1 LEU A 29 -3.000 1.022 -1.844 1.00 0.00 C ATOM 408 CD2 LEU A 29 -0.899 1.613 -3.087 1.00 0.00 C ATOM 0 H LEU A 29 -4.293 4.834 -4.314 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.723 3.103 -2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.239 2.647 -4.054 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.154 3.930 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.727 2.693 -1.393 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.440 0.332 -1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.844 1.423 -1.284 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.367 0.492 -2.723 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.345 0.906 -2.469 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.272 1.104 -3.976 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.240 2.428 -3.386 1.00 0.00 H new ATOM 420 N THR A 30 -3.402 3.855 -0.075 1.00 0.00 N ATOM 421 CA THR A 30 -2.935 4.464 1.208 1.00 0.00 C ATOM 422 C THR A 30 -2.131 3.413 1.989 1.00 0.00 C ATOM 423 O THR A 30 -2.365 2.226 1.877 1.00 0.00 O ATOM 424 CB THR A 30 -4.166 4.927 2.012 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.196 3.959 1.882 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.676 6.263 1.460 1.00 0.00 C ATOM 0 H THR A 30 -3.633 2.863 -0.015 1.00 0.00 H new ATOM 0 HA THR A 30 -2.295 5.326 1.021 1.00 0.00 H new ATOM 0 HB THR A 30 -3.887 5.046 3.059 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.875 3.094 2.212 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.546 6.585 2.032 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.890 7.014 1.541 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.955 6.142 0.413 1.00 0.00 H new ATOM 434 N ARG A 31 -1.164 3.847 2.753 1.00 0.00 N ATOM 435 CA ARG A 31 -0.309 2.891 3.521 1.00 0.00 C ATOM 436 C ARG A 31 -1.114 2.195 4.633 1.00 0.00 C ATOM 437 O ARG A 31 -0.719 1.167 5.147 1.00 0.00 O ATOM 438 CB ARG A 31 0.853 3.671 4.149 1.00 0.00 C ATOM 439 CG ARG A 31 1.859 2.701 4.778 1.00 0.00 C ATOM 440 CD ARG A 31 3.085 3.478 5.259 1.00 0.00 C ATOM 441 NE ARG A 31 3.717 4.173 4.098 1.00 0.00 N ATOM 442 CZ ARG A 31 4.605 5.115 4.292 1.00 0.00 C ATOM 443 NH1 ARG A 31 4.947 5.456 5.505 1.00 0.00 N ATOM 444 NH2 ARG A 31 5.150 5.716 3.269 1.00 0.00 N ATOM 0 H ARG A 31 -0.927 4.831 2.880 1.00 0.00 H new ATOM 0 HA ARG A 31 0.063 2.125 2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.347 4.277 3.390 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.474 4.356 4.907 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.398 2.174 5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.156 1.946 4.050 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.794 4.204 6.018 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.800 2.800 5.724 1.00 0.00 H new ATOM 0 HE ARG A 31 3.455 3.912 3.147 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.522 4.988 6.305 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.639 6.190 5.652 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.884 5.451 2.321 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.842 6.450 3.418 1.00 0.00 H new ATOM 458 N GLU A 32 -2.218 2.764 5.030 1.00 0.00 N ATOM 459 CA GLU A 32 -3.027 2.164 6.138 1.00 0.00 C ATOM 460 C GLU A 32 -3.633 0.803 5.753 1.00 0.00 C ATOM 461 O GLU A 32 -3.941 0.004 6.616 1.00 0.00 O ATOM 462 CB GLU A 32 -4.159 3.125 6.503 1.00 0.00 C ATOM 463 CG GLU A 32 -3.574 4.492 6.864 1.00 0.00 C ATOM 464 CD GLU A 32 -4.708 5.455 7.220 1.00 0.00 C ATOM 465 OE1 GLU A 32 -5.714 5.435 6.529 1.00 0.00 O ATOM 466 OE2 GLU A 32 -4.551 6.197 8.176 1.00 0.00 O ATOM 0 H GLU A 32 -2.600 3.623 4.635 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.359 2.001 6.984 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.850 3.223 5.666 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.730 2.729 7.343 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.888 4.395 7.705 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.998 4.886 6.026 1.00 0.00 H new ATOM 473 N ASP A 33 -3.822 0.522 4.484 1.00 0.00 N ATOM 474 CA ASP A 33 -4.428 -0.796 4.083 1.00 0.00 C ATOM 475 C ASP A 33 -3.307 -1.806 3.820 1.00 0.00 C ATOM 476 O ASP A 33 -3.234 -2.825 4.476 1.00 0.00 O ATOM 477 CB ASP A 33 -5.257 -0.603 2.808 1.00 0.00 C ATOM 478 CG ASP A 33 -6.255 0.537 3.017 1.00 0.00 C ATOM 479 OD1 ASP A 33 -6.814 0.617 4.098 1.00 0.00 O ATOM 480 OD2 ASP A 33 -6.442 1.311 2.093 1.00 0.00 O ATOM 0 H ASP A 33 -3.585 1.143 3.710 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.071 -1.167 4.881 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.602 -0.378 1.966 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.786 -1.524 2.563 1.00 0.00 H new ATOM 485 N VAL A 34 -2.426 -1.534 2.865 1.00 0.00 N ATOM 486 CA VAL A 34 -1.298 -2.477 2.567 1.00 0.00 C ATOM 487 C VAL A 34 -0.698 -3.015 3.881 1.00 0.00 C ATOM 488 O VAL A 34 -0.253 -4.145 3.960 1.00 0.00 O ATOM 489 CB VAL A 34 -0.223 -1.727 1.770 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.804 -2.726 1.222 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.888 -0.980 0.603 1.00 0.00 C ATOM 0 H VAL A 34 -2.448 -0.696 2.284 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.669 -3.320 1.984 1.00 0.00 H new ATOM 0 HB VAL A 34 0.283 -1.014 2.421 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.566 -2.191 0.656 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.273 -3.257 2.050 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.303 -3.441 0.569 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.128 -0.445 0.033 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.392 -1.695 -0.047 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.616 -0.269 0.994 1.00 0.00 H new ATOM 501 N GLU A 35 -0.716 -2.214 4.923 1.00 0.00 N ATOM 502 CA GLU A 35 -0.183 -2.674 6.240 1.00 0.00 C ATOM 503 C GLU A 35 -1.252 -3.542 6.930 1.00 0.00 C ATOM 504 O GLU A 35 -0.953 -4.633 7.374 1.00 0.00 O ATOM 505 CB GLU A 35 0.142 -1.459 7.120 1.00 0.00 C ATOM 506 CG GLU A 35 1.374 -0.730 6.570 1.00 0.00 C ATOM 507 CD GLU A 35 1.780 0.386 7.535 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.901 1.101 7.986 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.963 0.505 7.807 1.00 0.00 O ATOM 0 H GLU A 35 -1.078 -1.261 4.914 1.00 0.00 H new ATOM 0 HA GLU A 35 0.727 -3.255 6.089 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.711 -0.780 7.147 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.326 -1.780 8.145 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.198 -1.432 6.442 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.154 -0.313 5.587 1.00 0.00 H new ATOM 516 N LYS A 36 -2.504 -3.082 7.027 1.00 0.00 N ATOM 517 CA LYS A 36 -3.567 -3.919 7.689 1.00 0.00 C ATOM 518 C LYS A 36 -3.466 -5.370 7.188 1.00 0.00 C ATOM 519 O LYS A 36 -3.652 -6.314 7.930 1.00 0.00 O ATOM 520 CB LYS A 36 -4.954 -3.343 7.347 1.00 0.00 C ATOM 521 CG LYS A 36 -6.059 -4.002 8.218 1.00 0.00 C ATOM 522 CD LYS A 36 -6.173 -3.302 9.585 1.00 0.00 C ATOM 523 CE LYS A 36 -7.341 -3.904 10.368 1.00 0.00 C ATOM 524 NZ LYS A 36 -8.601 -3.740 9.590 1.00 0.00 N ATOM 0 H LYS A 36 -2.819 -2.177 6.679 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.426 -3.904 8.770 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.954 -2.265 7.507 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.171 -3.508 6.292 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.016 -3.951 7.698 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.831 -5.058 8.364 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.246 -3.421 10.145 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.327 -2.232 9.446 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.156 -4.961 10.562 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.434 -3.414 11.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.413 -3.742 10.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.574 -2.839 9.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.696 -4.525 8.914 1.00 0.00 H new ATOM 538 N HIS A 37 -3.123 -5.539 5.940 1.00 0.00 N ATOM 539 CA HIS A 37 -2.949 -6.904 5.382 1.00 0.00 C ATOM 540 C HIS A 37 -1.756 -7.524 6.101 1.00 0.00 C ATOM 541 O HIS A 37 -1.895 -8.424 6.906 1.00 0.00 O ATOM 542 CB HIS A 37 -2.661 -6.795 3.879 1.00 0.00 C ATOM 543 CG HIS A 37 -2.580 -8.165 3.263 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.689 -9.323 4.017 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.400 -8.578 1.963 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.574 -10.367 3.175 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.397 -9.969 1.912 1.00 0.00 N ATOM 0 H HIS A 37 -2.955 -4.780 5.279 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.841 -7.515 5.520 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.446 -6.216 3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -1.725 -6.261 3.719 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.280 -7.923 1.113 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.619 -11.401 3.483 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.284 -10.558 1.087 1.00 0.00 H new ATOM 555 N LEU A 38 -0.581 -7.019 5.839 1.00 0.00 N ATOM 556 CA LEU A 38 0.630 -7.550 6.537 1.00 0.00 C ATOM 557 C LEU A 38 0.525 -7.177 8.037 1.00 0.00 C ATOM 558 O LEU A 38 -0.296 -7.731 8.740 1.00 0.00 O ATOM 559 CB LEU A 38 1.896 -6.924 5.937 1.00 0.00 C ATOM 560 CG LEU A 38 1.945 -7.164 4.417 1.00 0.00 C ATOM 561 CD1 LEU A 38 3.074 -6.318 3.817 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.194 -8.659 4.109 1.00 0.00 C ATOM 0 H LEU A 38 -0.405 -6.265 5.175 1.00 0.00 H new ATOM 0 HA LEU A 38 0.687 -8.632 6.418 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.913 -5.854 6.143 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.780 -7.354 6.408 1.00 0.00 H new ATOM 0 HG LEU A 38 0.989 -6.878 3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.118 -6.481 2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.884 -5.263 4.017 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.024 -6.608 4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.225 -8.808 3.030 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.144 -8.967 4.545 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.388 -9.257 4.535 1.00 0.00 H new ATOM 574 N ALA A 39 1.325 -6.235 8.556 1.00 0.00 N ATOM 575 CA ALA A 39 1.197 -5.874 10.001 1.00 0.00 C ATOM 576 C ALA A 39 1.213 -7.139 10.868 1.00 0.00 C ATOM 577 O ALA A 39 0.620 -7.186 11.927 1.00 0.00 O ATOM 578 CB ALA A 39 -0.119 -5.118 10.219 1.00 0.00 C ATOM 0 H ALA A 39 2.039 -5.723 8.038 1.00 0.00 H new ATOM 0 HA ALA A 39 2.038 -5.242 10.287 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.216 -4.853 11.272 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.122 -4.211 9.615 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.956 -5.752 9.926 1.00 0.00 H new ATOM 584 N LYS A 40 1.888 -8.166 10.422 1.00 0.00 N ATOM 585 CA LYS A 40 1.943 -9.427 11.216 1.00 0.00 C ATOM 586 C LYS A 40 3.004 -10.356 10.621 1.00 0.00 C ATOM 587 O LYS A 40 3.988 -10.608 11.296 1.00 0.00 O ATOM 588 CB LYS A 40 0.576 -10.118 11.171 1.00 0.00 C ATOM 589 CG LYS A 40 0.582 -11.330 12.106 1.00 0.00 C ATOM 590 CD LYS A 40 -0.824 -11.931 12.173 1.00 0.00 C ATOM 591 CE LYS A 40 -0.818 -13.141 13.108 1.00 0.00 C ATOM 592 NZ LYS A 40 -0.516 -12.695 14.497 1.00 0.00 N ATOM 593 OXT LYS A 40 2.813 -10.799 9.500 1.00 0.00 O ATOM 0 H LYS A 40 2.403 -8.185 9.542 1.00 0.00 H new ATOM 0 HA LYS A 40 2.199 -9.196 12.250 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -0.206 -9.420 11.470 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.350 -10.433 10.152 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.291 -12.076 11.747 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.910 -11.032 13.102 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.533 -11.185 12.531 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.151 -12.229 11.177 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.786 -13.642 13.078 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.074 -13.866 12.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.820 -13.427 15.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.507 -12.537 14.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.024 -11.809 14.695 1.00 0.00 H new TER 607 LYS A 40