USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 512 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 Set 1.1: A 56 LYS NZ :NH3+ -157:sc= 0.675 (180deg=0.444) USER MOD Set 1.2: A 60 HIS : no HD1:sc= -0.661 K(o=-0.018,f=-2.8) USER MOD Set 1.3: A 64 LYS NZ :NH3+ 130:sc= -0.0318 (180deg=-0.0829) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 11 MET CE :methyl 158:sc= -0.0634 (180deg=-0.773) USER MOD Single : A 12 GLN : amide:sc= 0.447 K(o=0.45,f=-0.25) USER MOD Single : A 14 ASN : amide:sc= -0.08 K(o=-0.08,f=-1) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 22 TYR OH : rot -15:sc= -1.12 USER MOD Single : A 23 MET CE :methyl 142:sc= -0.0532 (180deg=-0.0909) USER MOD Single : A 26 SER OG : rot 130:sc= 0.0311 USER MOD Single : A 27 GLN : amide:sc= -3.43! C(o=-3.4!,f=-3.4!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.974 K(o=-0.97,f=-0.17) USER MOD Single : A 38 MET CE :methyl -152:sc= 0 (180deg=-0.686) USER MOD Single : A 39 SER OG : rot 180:sc= -0.43 USER MOD Single : A 43 ASN : amide:sc= -0.346 K(o=-0.35,f=-1.4) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 50 SER OG : rot 22:sc= 0.274 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0514) USER MOD Single : A 68 SER OG : rot 168:sc= 1.8 USER MOD Single : A 71 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.580 -0.052 -11.481 1.00 0.00 N ATOM 74 CA PRO A 6 -4.193 -0.006 -11.039 1.00 0.00 C ATOM 75 C PRO A 6 -3.493 -1.349 -11.233 1.00 0.00 C ATOM 76 O PRO A 6 -2.261 -1.410 -11.264 1.00 0.00 O ATOM 77 CB PRO A 6 -4.270 0.372 -9.560 1.00 0.00 C ATOM 78 CG PRO A 6 -5.621 -0.189 -9.122 1.00 0.00 C ATOM 79 CD PRO A 6 -6.485 0.056 -10.352 1.00 0.00 C ATOM 0 HA PRO A 6 -3.607 0.709 -11.617 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.450 -0.065 -8.990 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.218 1.451 -9.418 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.560 -1.248 -8.872 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.009 0.325 -8.243 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.289 -0.677 -10.421 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.953 1.040 -10.315 1.00 0.00 H new ATOM 87 N LYS A 7 -4.264 -2.437 -11.369 1.00 0.00 N ATOM 88 CA LYS A 7 -3.677 -3.754 -11.588 1.00 0.00 C ATOM 89 C LYS A 7 -2.753 -3.736 -12.803 1.00 0.00 C ATOM 90 O LYS A 7 -1.841 -4.554 -12.888 1.00 0.00 O ATOM 91 CB LYS A 7 -4.772 -4.819 -11.732 1.00 0.00 C ATOM 92 CG LYS A 7 -5.706 -4.551 -12.914 1.00 0.00 C ATOM 93 CD LYS A 7 -6.629 -5.749 -13.147 1.00 0.00 C ATOM 94 CE LYS A 7 -7.485 -6.041 -11.914 1.00 0.00 C ATOM 95 NZ LYS A 7 -8.350 -7.217 -12.133 1.00 0.00 N1+ ATOM 0 H LYS A 7 -5.283 -2.426 -11.331 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.075 -4.014 -10.717 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.307 -5.797 -11.856 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.358 -4.858 -10.813 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.300 -3.658 -12.721 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.120 -4.355 -13.812 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.275 -5.552 -14.002 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.033 -6.627 -13.394 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.840 -6.216 -11.053 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.100 -5.172 -11.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.920 -7.392 -11.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.981 -7.039 -12.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.760 -8.050 -12.332 1.00 0.00 H new ATOM 109 N ASN A 8 -2.983 -2.798 -13.727 1.00 0.00 N ATOM 110 CA ASN A 8 -2.100 -2.593 -14.860 1.00 0.00 C ATOM 111 C ASN A 8 -0.678 -2.337 -14.359 1.00 0.00 C ATOM 112 O ASN A 8 0.229 -3.103 -14.679 1.00 0.00 O ATOM 113 CB ASN A 8 -2.631 -1.428 -15.700 1.00 0.00 C ATOM 114 CG ASN A 8 -1.774 -1.183 -16.933 1.00 0.00 C ATOM 115 OD1 ASN A 8 -1.198 -2.111 -17.495 1.00 0.00 O ATOM 116 ND2 ASN A 8 -1.680 0.071 -17.367 1.00 0.00 N ATOM 0 H ASN A 8 -3.784 -2.167 -13.704 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.071 -3.481 -15.492 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.656 -1.638 -16.006 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.659 -0.524 -15.091 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.117 0.285 -18.190 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.171 0.818 -16.877 1.00 0.00 H new ATOM 123 N ALA A 9 -0.478 -1.269 -13.577 1.00 0.00 N ATOM 124 CA ALA A 9 0.829 -0.958 -13.016 1.00 0.00 C ATOM 125 C ALA A 9 1.370 -2.140 -12.221 1.00 0.00 C ATOM 126 O ALA A 9 2.524 -2.521 -12.405 1.00 0.00 O ATOM 127 CB ALA A 9 0.765 0.303 -12.148 1.00 0.00 C ATOM 0 H ALA A 9 -1.212 -0.608 -13.322 1.00 0.00 H new ATOM 0 HA ALA A 9 1.515 -0.763 -13.841 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.753 0.515 -11.740 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.435 1.146 -12.755 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.061 0.147 -11.330 1.00 0.00 H new ATOM 133 N LEU A 10 0.547 -2.716 -11.333 1.00 0.00 N ATOM 134 CA LEU A 10 1.008 -3.819 -10.502 1.00 0.00 C ATOM 135 C LEU A 10 1.559 -4.982 -11.333 1.00 0.00 C ATOM 136 O LEU A 10 2.737 -5.320 -11.241 1.00 0.00 O ATOM 137 CB LEU A 10 -0.102 -4.302 -9.566 1.00 0.00 C ATOM 138 CG LEU A 10 -0.370 -3.400 -8.350 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.914 -2.830 -7.748 1.00 0.00 C ATOM 140 CD2 LEU A 10 -1.293 -2.230 -8.669 1.00 0.00 C ATOM 0 H LEU A 10 -0.422 -2.438 -11.179 1.00 0.00 H new ATOM 0 HA LEU A 10 1.830 -3.437 -9.897 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.024 -4.395 -10.140 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.154 -5.300 -9.209 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.856 -4.058 -7.630 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.667 -2.201 -6.893 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.558 -3.647 -7.423 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.434 -2.235 -8.498 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.444 -1.630 -7.771 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.843 -1.613 -9.446 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.254 -2.609 -9.018 1.00 0.00 H new ATOM 152 N MET A 11 0.697 -5.595 -12.148 1.00 0.00 N ATOM 153 CA MET A 11 1.073 -6.731 -12.974 1.00 0.00 C ATOM 154 C MET A 11 2.258 -6.415 -13.882 1.00 0.00 C ATOM 155 O MET A 11 3.189 -7.211 -13.973 1.00 0.00 O ATOM 156 CB MET A 11 -0.146 -7.215 -13.755 1.00 0.00 C ATOM 157 CG MET A 11 -1.161 -7.718 -12.729 1.00 0.00 C ATOM 158 SD MET A 11 -2.766 -8.207 -13.386 1.00 0.00 S ATOM 159 CE MET A 11 -3.557 -8.490 -11.782 1.00 0.00 C ATOM 0 H MET A 11 -0.278 -5.314 -12.249 1.00 0.00 H new ATOM 0 HA MET A 11 1.411 -7.539 -12.325 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.568 -6.406 -14.351 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.130 -8.011 -14.447 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.728 -8.571 -12.207 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.317 -6.935 -11.987 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.639 -8.424 -11.893 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.290 -9.481 -11.415 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.218 -7.736 -11.071 1.00 0.00 H new ATOM 169 N GLN A 12 2.237 -5.262 -14.557 1.00 0.00 N ATOM 170 CA GLN A 12 3.327 -4.846 -15.413 1.00 0.00 C ATOM 171 C GLN A 12 4.646 -4.819 -14.641 1.00 0.00 C ATOM 172 O GLN A 12 5.660 -5.315 -15.121 1.00 0.00 O ATOM 173 CB GLN A 12 2.967 -3.485 -16.002 1.00 0.00 C ATOM 174 CG GLN A 12 4.018 -3.050 -17.014 1.00 0.00 C ATOM 175 CD GLN A 12 4.162 -4.056 -18.151 1.00 0.00 C ATOM 176 OE1 GLN A 12 3.205 -4.336 -18.869 1.00 0.00 O ATOM 177 NE2 GLN A 12 5.356 -4.610 -18.322 1.00 0.00 N ATOM 0 H GLN A 12 1.462 -4.600 -14.519 1.00 0.00 H new ATOM 0 HA GLN A 12 3.471 -5.558 -16.226 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.990 -3.536 -16.482 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.892 -2.745 -15.205 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.748 -2.076 -17.423 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.978 -2.930 -16.512 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.129 -4.355 -17.708 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.500 -5.291 -19.068 1.00 0.00 H new ATOM 186 N LEU A 13 4.642 -4.235 -13.440 1.00 0.00 N ATOM 187 CA LEU A 13 5.801 -4.238 -12.566 1.00 0.00 C ATOM 188 C LEU A 13 6.275 -5.664 -12.298 1.00 0.00 C ATOM 189 O LEU A 13 7.455 -5.967 -12.449 1.00 0.00 O ATOM 190 CB LEU A 13 5.455 -3.527 -11.260 1.00 0.00 C ATOM 191 CG LEU A 13 6.606 -3.606 -10.264 1.00 0.00 C ATOM 192 CD1 LEU A 13 7.842 -2.883 -10.792 1.00 0.00 C ATOM 193 CD2 LEU A 13 6.134 -2.988 -8.959 1.00 0.00 C ATOM 0 H LEU A 13 3.833 -3.749 -13.053 1.00 0.00 H new ATOM 0 HA LEU A 13 6.617 -3.706 -13.056 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.219 -2.483 -11.464 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.563 -3.977 -10.824 1.00 0.00 H new ATOM 0 HG LEU A 13 6.892 -4.646 -10.107 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.647 -2.956 -10.060 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.160 -3.342 -11.728 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.603 -1.834 -10.965 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.938 -3.030 -8.225 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.852 -1.949 -9.129 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.272 -3.541 -8.585 1.00 0.00 H new ATOM 205 N ASN A 14 5.358 -6.547 -11.902 1.00 0.00 N ATOM 206 CA ASN A 14 5.701 -7.931 -11.631 1.00 0.00 C ATOM 207 C ASN A 14 6.364 -8.576 -12.846 1.00 0.00 C ATOM 208 O ASN A 14 7.300 -9.358 -12.700 1.00 0.00 O ATOM 209 CB ASN A 14 4.464 -8.690 -11.158 1.00 0.00 C ATOM 210 CG ASN A 14 4.066 -8.263 -9.750 1.00 0.00 C ATOM 211 OD1 ASN A 14 4.921 -8.021 -8.901 1.00 0.00 O ATOM 212 ND2 ASN A 14 2.766 -8.166 -9.488 1.00 0.00 N ATOM 0 H ASN A 14 4.373 -6.322 -11.764 1.00 0.00 H new ATOM 0 HA ASN A 14 6.434 -7.972 -10.826 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.637 -8.508 -11.844 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.662 -9.762 -11.174 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.453 -7.883 -8.559 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.082 -8.374 -10.216 1.00 0.00 H new ATOM 219 N GLU A 15 5.875 -8.244 -14.044 1.00 0.00 N ATOM 220 CA GLU A 15 6.495 -8.666 -15.291 1.00 0.00 C ATOM 221 C GLU A 15 7.961 -8.233 -15.358 1.00 0.00 C ATOM 222 O GLU A 15 8.858 -9.075 -15.375 1.00 0.00 O ATOM 223 CB GLU A 15 5.695 -8.113 -16.473 1.00 0.00 C ATOM 224 CG GLU A 15 6.114 -8.820 -17.766 1.00 0.00 C ATOM 225 CD GLU A 15 5.365 -8.255 -18.977 1.00 0.00 C ATOM 226 OE1 GLU A 15 5.776 -7.175 -19.457 1.00 0.00 O1- ATOM 227 OE2 GLU A 15 4.391 -8.907 -19.411 1.00 0.00 O ATOM 0 H GLU A 15 5.038 -7.675 -14.171 1.00 0.00 H new ATOM 0 HA GLU A 15 6.484 -9.755 -15.339 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.628 -8.256 -16.300 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.862 -7.040 -16.565 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.188 -8.706 -17.914 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.916 -9.888 -17.679 1.00 0.00 H new ATOM 296 N LEU A 20 14.448 -6.254 -8.561 1.00 0.00 N ATOM 297 CA LEU A 20 14.571 -4.894 -8.069 1.00 0.00 C ATOM 298 C LEU A 20 14.176 -4.737 -6.604 1.00 0.00 C ATOM 299 O LEU A 20 13.781 -5.707 -5.957 1.00 0.00 O ATOM 300 CB LEU A 20 13.790 -3.992 -9.016 1.00 0.00 C ATOM 301 CG LEU A 20 12.276 -3.850 -8.812 1.00 0.00 C ATOM 302 CD1 LEU A 20 11.568 -5.186 -8.647 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.941 -2.990 -7.601 1.00 0.00 C ATOM 0 HA LEU A 20 15.620 -4.598 -8.069 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.227 -2.995 -8.959 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.955 -4.355 -10.030 1.00 0.00 H new ATOM 0 HG LEU A 20 11.920 -3.370 -9.723 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.500 -5.017 -8.507 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.725 -5.794 -9.538 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.970 -5.706 -7.778 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.859 -2.917 -7.495 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.364 -3.444 -6.704 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.361 -1.993 -7.735 1.00 0.00 H new ATOM 315 N GLN A 21 14.281 -3.510 -6.078 1.00 0.00 N ATOM 316 CA GLN A 21 14.023 -3.283 -4.666 1.00 0.00 C ATOM 317 C GLN A 21 13.101 -2.093 -4.403 1.00 0.00 C ATOM 318 O GLN A 21 13.256 -1.035 -5.006 1.00 0.00 O ATOM 319 CB GLN A 21 15.355 -3.073 -3.941 1.00 0.00 C ATOM 320 CG GLN A 21 16.403 -4.085 -4.409 1.00 0.00 C ATOM 321 CD GLN A 21 17.613 -4.139 -3.483 1.00 0.00 C ATOM 322 OE1 GLN A 21 17.735 -3.362 -2.540 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.527 -5.065 -3.747 1.00 0.00 N ATOM 0 H GLN A 21 14.539 -2.676 -6.606 1.00 0.00 H new ATOM 0 HA GLN A 21 13.507 -4.165 -4.287 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.716 -2.061 -4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.206 -3.170 -2.866 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.949 -5.074 -4.467 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.731 -3.825 -5.416 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.399 -5.697 -4.537 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.357 -5.144 -3.160 1.00 0.00 H new ATOM 332 N TYR A 22 12.134 -2.272 -3.494 1.00 0.00 N ATOM 333 CA TYR A 22 11.231 -1.207 -3.067 1.00 0.00 C ATOM 334 C TYR A 22 11.639 -0.726 -1.677 1.00 0.00 C ATOM 335 O TYR A 22 11.911 -1.525 -0.780 1.00 0.00 O ATOM 336 CB TYR A 22 9.774 -1.698 -3.054 1.00 0.00 C ATOM 337 CG TYR A 22 9.023 -1.347 -4.312 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.363 -2.021 -5.495 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.009 -0.370 -4.319 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.736 -1.685 -6.700 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.415 -0.003 -5.534 1.00 0.00 C ATOM 342 CZ TYR A 22 7.791 -0.647 -6.725 1.00 0.00 C ATOM 343 OH TYR A 22 7.243 -0.266 -7.908 1.00 0.00 O ATOM 0 H TYR A 22 11.959 -3.166 -3.035 1.00 0.00 H new ATOM 0 HA TYR A 22 11.301 -0.380 -3.774 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.762 -2.780 -2.920 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.258 -1.265 -2.197 1.00 0.00 H new ATOM 0 HD1 TYR A 22 10.110 -2.801 -5.475 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.692 0.092 -3.396 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.978 -2.221 -7.606 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.667 0.776 -5.555 1.00 0.00 H new ATOM 0 HH TYR A 22 7.774 -0.631 -8.647 1.00 0.00 H new ATOM 353 N MET A 23 11.674 0.597 -1.524 1.00 0.00 N ATOM 354 CA MET A 23 12.073 1.287 -0.306 1.00 0.00 C ATOM 355 C MET A 23 10.893 2.080 0.244 1.00 0.00 C ATOM 356 O MET A 23 10.194 2.731 -0.526 1.00 0.00 O ATOM 357 CB MET A 23 13.177 2.306 -0.611 1.00 0.00 C ATOM 358 CG MET A 23 14.198 1.876 -1.664 1.00 0.00 C ATOM 359 SD MET A 23 15.534 0.808 -1.091 1.00 0.00 S ATOM 360 CE MET A 23 16.493 0.858 -2.625 1.00 0.00 C ATOM 0 H MET A 23 11.415 1.238 -2.274 1.00 0.00 H new ATOM 0 HA MET A 23 12.419 0.537 0.406 1.00 0.00 H new ATOM 0 HB2 MET A 23 12.710 3.234 -0.941 1.00 0.00 H new ATOM 0 HB3 MET A 23 13.708 2.528 0.315 1.00 0.00 H new ATOM 0 HG2 MET A 23 13.668 1.361 -2.465 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.639 2.773 -2.099 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.557 0.890 -2.388 1.00 0.00 H new ATOM 0 HE2 MET A 23 16.280 -0.032 -3.217 1.00 0.00 H new ATOM 0 HE3 MET A 23 16.221 1.746 -3.195 1.00 0.00 H new ATOM 370 N LEU A 24 10.658 2.045 1.556 1.00 0.00 N ATOM 371 CA LEU A 24 9.657 2.912 2.163 1.00 0.00 C ATOM 372 C LEU A 24 10.385 4.036 2.903 1.00 0.00 C ATOM 373 O LEU A 24 11.304 3.790 3.684 1.00 0.00 O ATOM 374 CB LEU A 24 8.739 2.089 3.070 1.00 0.00 C ATOM 375 CG LEU A 24 7.572 2.876 3.687 1.00 0.00 C ATOM 376 CD1 LEU A 24 8.010 3.619 4.948 1.00 0.00 C ATOM 377 CD2 LEU A 24 6.880 3.872 2.756 1.00 0.00 C ATOM 0 H LEU A 24 11.143 1.431 2.210 1.00 0.00 H new ATOM 0 HA LEU A 24 9.014 3.367 1.410 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.334 1.256 2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.336 1.660 3.875 1.00 0.00 H new ATOM 0 HG LEU A 24 6.839 2.103 3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.162 4.166 5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.373 2.903 5.685 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.807 4.319 4.699 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.073 4.371 3.292 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.602 4.614 2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.470 3.342 1.896 1.00 0.00 H new ATOM 389 N LEU A 25 9.950 5.266 2.632 1.00 0.00 N ATOM 390 CA LEU A 25 10.462 6.507 3.186 1.00 0.00 C ATOM 391 C LEU A 25 9.265 7.307 3.704 1.00 0.00 C ATOM 392 O LEU A 25 8.124 6.849 3.603 1.00 0.00 O ATOM 393 CB LEU A 25 11.208 7.298 2.099 1.00 0.00 C ATOM 394 CG LEU A 25 12.346 6.518 1.427 1.00 0.00 C ATOM 395 CD1 LEU A 25 12.940 7.365 0.306 1.00 0.00 C ATOM 396 CD2 LEU A 25 13.459 6.199 2.427 1.00 0.00 C ATOM 0 H LEU A 25 9.183 5.426 1.979 1.00 0.00 H new ATOM 0 HA LEU A 25 11.164 6.309 3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.494 7.608 1.336 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.616 8.207 2.541 1.00 0.00 H new ATOM 0 HG LEU A 25 11.937 5.586 1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.749 6.816 -0.175 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.167 7.590 -0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 25 13.329 8.295 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.252 5.646 1.924 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.863 7.128 2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.056 5.596 3.240 1.00 0.00 H new ATOM 408 N SER A 26 9.506 8.501 4.257 1.00 0.00 N ATOM 409 CA SER A 26 8.510 9.179 5.077 1.00 0.00 C ATOM 410 C SER A 26 7.677 8.183 5.880 1.00 0.00 C ATOM 411 O SER A 26 8.183 7.180 6.378 1.00 0.00 O ATOM 412 CB SER A 26 7.577 10.050 4.246 1.00 0.00 C ATOM 413 OG SER A 26 6.839 10.921 5.076 1.00 0.00 O ATOM 0 H SER A 26 10.382 9.012 4.149 1.00 0.00 H new ATOM 0 HA SER A 26 9.067 9.820 5.760 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.156 10.629 3.526 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.896 9.420 3.674 1.00 0.00 H new ATOM 0 HG SER A 26 6.906 11.836 4.732 1.00 0.00 H new ATOM 419 N GLN A 27 6.394 8.508 5.981 1.00 0.00 N ATOM 420 CA GLN A 27 5.383 7.967 6.838 1.00 0.00 C ATOM 421 C GLN A 27 5.589 8.511 8.243 1.00 0.00 C ATOM 422 O GLN A 27 6.277 7.927 9.078 1.00 0.00 O ATOM 423 CB GLN A 27 5.271 6.448 6.734 1.00 0.00 C ATOM 424 CG GLN A 27 4.552 5.841 7.942 1.00 0.00 C ATOM 425 CD GLN A 27 3.405 6.696 8.485 1.00 0.00 C ATOM 426 OE1 GLN A 27 3.280 6.875 9.691 1.00 0.00 O ATOM 427 NE2 GLN A 27 2.559 7.233 7.611 1.00 0.00 N ATOM 0 H GLN A 27 6.008 9.244 5.389 1.00 0.00 H new ATOM 0 HA GLN A 27 4.399 8.299 6.509 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.733 6.186 5.823 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.268 6.016 6.651 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.160 4.863 7.664 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.278 5.679 8.739 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.685 7.069 6.612 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.784 7.809 7.939 1.00 0.00 H new ATOM 436 N THR A 28 4.960 9.663 8.469 1.00 0.00 N ATOM 437 CA THR A 28 5.030 10.355 9.740 1.00 0.00 C ATOM 438 C THR A 28 3.810 11.249 9.942 1.00 0.00 C ATOM 439 O THR A 28 3.018 11.004 10.849 1.00 0.00 O ATOM 440 CB THR A 28 6.349 11.132 9.782 1.00 0.00 C ATOM 441 OG1 THR A 28 6.379 11.983 10.906 1.00 0.00 O ATOM 442 CG2 THR A 28 6.624 11.948 8.510 1.00 0.00 C ATOM 0 H THR A 28 4.388 10.138 7.770 1.00 0.00 H new ATOM 0 HA THR A 28 5.014 9.645 10.567 1.00 0.00 H new ATOM 0 HB THR A 28 7.138 10.383 9.852 1.00 0.00 H new ATOM 0 HG1 THR A 28 7.228 12.473 10.923 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.575 12.471 8.612 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.669 11.279 7.651 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.824 12.674 8.363 1.00 0.00 H new ATOM 450 N GLY A 29 3.660 12.277 9.100 1.00 0.00 N ATOM 451 CA GLY A 29 2.573 13.243 9.164 1.00 0.00 C ATOM 452 C GLY A 29 2.344 13.827 10.563 1.00 0.00 C ATOM 453 O GLY A 29 3.121 13.604 11.489 1.00 0.00 O ATOM 0 H GLY A 29 4.312 12.460 8.337 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.782 14.058 8.471 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.654 12.764 8.826 1.00 0.00 H new ATOM 457 N PRO A 30 1.255 14.590 10.717 1.00 0.00 N ATOM 458 CA PRO A 30 0.745 15.084 11.982 1.00 0.00 C ATOM 459 C PRO A 30 -0.034 14.014 12.728 1.00 0.00 C ATOM 460 O PRO A 30 -0.622 14.289 13.769 1.00 0.00 O ATOM 461 CB PRO A 30 -0.171 16.241 11.630 1.00 0.00 C ATOM 462 CG PRO A 30 -0.736 15.803 10.276 1.00 0.00 C ATOM 463 CD PRO A 30 0.414 15.030 9.624 1.00 0.00 C ATOM 0 HA PRO A 30 1.562 15.386 12.637 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.956 16.380 12.373 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.372 17.184 11.559 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.620 15.176 10.397 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.033 16.660 9.672 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.041 14.182 9.050 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.969 15.663 8.932 1.00 0.00 H new ATOM 471 N VAL A 31 -0.017 12.802 12.173 1.00 0.00 N ATOM 472 CA VAL A 31 -0.714 11.645 12.698 1.00 0.00 C ATOM 473 C VAL A 31 -2.223 11.735 12.421 1.00 0.00 C ATOM 474 O VAL A 31 -3.019 10.996 12.993 1.00 0.00 O ATOM 475 CB VAL A 31 -0.363 11.423 14.177 1.00 0.00 C ATOM 476 CG1 VAL A 31 -0.783 10.037 14.659 1.00 0.00 C ATOM 477 CG2 VAL A 31 1.150 11.504 14.378 1.00 0.00 C ATOM 0 H VAL A 31 0.501 12.600 11.318 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.373 10.753 12.172 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.891 12.195 14.737 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.517 9.921 15.710 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.861 9.923 14.543 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.272 9.276 14.069 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.386 11.345 15.430 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.639 10.737 13.777 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.506 12.487 14.071 1.00 0.00 H new ATOM 487 N HIS A 32 -2.625 12.634 11.513 1.00 0.00 N ATOM 488 CA HIS A 32 -3.997 12.691 11.028 1.00 0.00 C ATOM 489 C HIS A 32 -4.037 12.986 9.526 1.00 0.00 C ATOM 490 O HIS A 32 -5.098 12.922 8.910 1.00 0.00 O ATOM 491 CB HIS A 32 -4.818 13.696 11.839 1.00 0.00 C ATOM 492 CG HIS A 32 -4.387 15.130 11.671 1.00 0.00 C ATOM 493 ND1 HIS A 32 -3.749 15.900 12.646 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.560 15.888 10.547 1.00 0.00 C ATOM 495 CE1 HIS A 32 -3.557 17.104 12.084 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.027 17.126 10.825 1.00 0.00 N ATOM 0 H HIS A 32 -2.008 13.334 11.101 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.455 11.712 11.170 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.866 13.608 11.551 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.754 13.431 12.894 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.024 15.577 9.623 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.088 17.942 12.577 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.994 17.921 10.187 1.00 0.00 H new ATOM 504 N ALA A 33 -2.882 13.304 8.933 1.00 0.00 N ATOM 505 CA ALA A 33 -2.710 13.408 7.493 1.00 0.00 C ATOM 506 C ALA A 33 -1.397 12.706 7.127 1.00 0.00 C ATOM 507 O ALA A 33 -0.349 13.345 7.020 1.00 0.00 O ATOM 508 CB ALA A 33 -2.702 14.881 7.089 1.00 0.00 C ATOM 0 H ALA A 33 -2.028 13.499 9.456 1.00 0.00 H new ATOM 0 HA ALA A 33 -3.529 12.929 6.956 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.573 14.962 6.010 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.647 15.342 7.377 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.881 15.392 7.592 1.00 0.00 H new ATOM 514 N PRO A 34 -1.450 11.383 6.936 1.00 0.00 N ATOM 515 CA PRO A 34 -0.276 10.548 6.751 1.00 0.00 C ATOM 516 C PRO A 34 0.333 10.735 5.366 1.00 0.00 C ATOM 517 O PRO A 34 -0.389 10.767 4.370 1.00 0.00 O ATOM 518 CB PRO A 34 -0.788 9.117 6.920 1.00 0.00 C ATOM 519 CG PRO A 34 -2.232 9.209 6.426 1.00 0.00 C ATOM 520 CD PRO A 34 -2.663 10.592 6.895 1.00 0.00 C ATOM 0 HA PRO A 34 0.511 10.800 7.461 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.205 8.408 6.333 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.737 8.790 7.958 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.295 9.112 5.342 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.856 8.424 6.854 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.393 11.028 6.213 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -3.134 10.544 7.877 1.00 0.00 H new ATOM 528 N LEU A 35 1.665 10.859 5.303 1.00 0.00 N ATOM 529 CA LEU A 35 2.349 10.909 4.019 1.00 0.00 C ATOM 530 C LEU A 35 3.409 9.823 3.961 1.00 0.00 C ATOM 531 O LEU A 35 4.290 9.783 4.809 1.00 0.00 O ATOM 532 CB LEU A 35 2.968 12.297 3.817 1.00 0.00 C ATOM 533 CG LEU A 35 3.609 12.527 2.443 1.00 0.00 C ATOM 534 CD1 LEU A 35 4.983 11.884 2.276 1.00 0.00 C ATOM 535 CD2 LEU A 35 2.679 12.050 1.333 1.00 0.00 C ATOM 0 H LEU A 35 2.277 10.925 6.117 1.00 0.00 H new ATOM 0 HA LEU A 35 1.635 10.733 3.214 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.194 13.049 3.971 1.00 0.00 H new ATOM 0 HB3 LEU A 35 3.725 12.456 4.585 1.00 0.00 H new ATOM 0 HG LEU A 35 3.764 13.604 2.372 1.00 0.00 H new ATOM 0 HD11 LEU A 35 5.364 12.095 1.277 1.00 0.00 H new ATOM 0 HD12 LEU A 35 5.668 12.291 3.020 1.00 0.00 H new ATOM 0 HD13 LEU A 35 4.899 10.806 2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.150 12.221 0.365 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.481 10.985 1.457 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.740 12.602 1.382 1.00 0.00 H new ATOM 547 N PHE A 36 3.309 8.957 2.954 1.00 0.00 N ATOM 548 CA PHE A 36 4.226 7.854 2.715 1.00 0.00 C ATOM 549 C PHE A 36 4.928 8.099 1.393 1.00 0.00 C ATOM 550 O PHE A 36 4.276 8.482 0.422 1.00 0.00 O ATOM 551 CB PHE A 36 3.476 6.534 2.546 1.00 0.00 C ATOM 552 CG PHE A 36 2.891 5.899 3.776 1.00 0.00 C ATOM 553 CD1 PHE A 36 1.812 6.507 4.430 1.00 0.00 C ATOM 554 CD2 PHE A 36 3.424 4.693 4.250 1.00 0.00 C ATOM 555 CE1 PHE A 36 1.248 5.892 5.553 1.00 0.00 C ATOM 556 CE2 PHE A 36 2.861 4.081 5.379 1.00 0.00 C ATOM 557 CZ PHE A 36 1.770 4.680 6.022 1.00 0.00 C ATOM 0 H PHE A 36 2.562 9.009 2.262 1.00 0.00 H new ATOM 0 HA PHE A 36 4.909 7.796 3.563 1.00 0.00 H new ATOM 0 HB2 PHE A 36 2.666 6.698 1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.159 5.817 2.091 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.417 7.445 4.069 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.265 4.237 3.748 1.00 0.00 H new ATOM 0 HE1 PHE A 36 0.411 6.351 6.058 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.267 3.152 5.751 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.329 4.204 6.885 1.00 0.00 H new ATOM 567 N VAL A 37 6.246 7.885 1.340 1.00 0.00 N ATOM 568 CA VAL A 37 6.933 7.976 0.063 1.00 0.00 C ATOM 569 C VAL A 37 7.732 6.708 -0.148 1.00 0.00 C ATOM 570 O VAL A 37 8.644 6.406 0.613 1.00 0.00 O ATOM 571 CB VAL A 37 7.813 9.226 -0.041 1.00 0.00 C ATOM 572 CG1 VAL A 37 6.996 10.418 -0.506 1.00 0.00 C ATOM 573 CG2 VAL A 37 8.386 9.664 1.286 1.00 0.00 C ATOM 0 H VAL A 37 6.836 7.656 2.140 1.00 0.00 H new ATOM 0 HA VAL A 37 6.191 8.076 -0.729 1.00 0.00 H new ATOM 0 HB VAL A 37 8.606 8.945 -0.734 1.00 0.00 H new ATOM 0 HG11 VAL A 37 7.639 11.296 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 37 6.568 10.206 -1.486 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.194 10.610 0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 37 8.999 10.554 1.142 1.00 0.00 H new ATOM 0 HG22 VAL A 37 7.573 9.891 1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.000 8.864 1.699 1.00 0.00 H new ATOM 583 N MET A 38 7.387 5.959 -1.193 1.00 0.00 N ATOM 584 CA MET A 38 8.087 4.727 -1.495 1.00 0.00 C ATOM 585 C MET A 38 8.982 4.995 -2.694 1.00 0.00 C ATOM 586 O MET A 38 8.542 5.623 -3.660 1.00 0.00 O ATOM 587 CB MET A 38 7.091 3.605 -1.790 1.00 0.00 C ATOM 588 CG MET A 38 6.348 3.315 -0.494 1.00 0.00 C ATOM 589 SD MET A 38 5.297 1.842 -0.488 1.00 0.00 S ATOM 590 CE MET A 38 6.508 0.642 0.118 1.00 0.00 C ATOM 0 H MET A 38 6.630 6.188 -1.838 1.00 0.00 H new ATOM 0 HA MET A 38 8.687 4.405 -0.644 1.00 0.00 H new ATOM 0 HB2 MET A 38 6.395 3.904 -2.574 1.00 0.00 H new ATOM 0 HB3 MET A 38 7.609 2.714 -2.145 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.081 3.216 0.306 1.00 0.00 H new ATOM 0 HG3 MET A 38 5.728 4.179 -0.254 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.257 -0.350 -0.258 1.00 0.00 H new ATOM 0 HE2 MET A 38 7.502 0.921 -0.230 1.00 0.00 H new ATOM 0 HE3 MET A 38 6.495 0.631 1.208 1.00 0.00 H new ATOM 600 N SER A 39 10.232 4.532 -2.647 1.00 0.00 N ATOM 601 CA SER A 39 11.148 4.719 -3.750 1.00 0.00 C ATOM 602 C SER A 39 11.578 3.353 -4.255 1.00 0.00 C ATOM 603 O SER A 39 11.898 2.468 -3.471 1.00 0.00 O ATOM 604 CB SER A 39 12.317 5.615 -3.335 1.00 0.00 C ATOM 605 OG SER A 39 13.206 4.956 -2.462 1.00 0.00 O ATOM 0 H SER A 39 10.624 4.026 -1.853 1.00 0.00 H new ATOM 0 HA SER A 39 10.662 5.240 -4.575 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.857 5.940 -4.224 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.931 6.512 -2.850 1.00 0.00 H new ATOM 0 HG SER A 39 13.938 5.562 -2.223 1.00 0.00 H new ATOM 611 N VAL A 40 11.583 3.181 -5.574 1.00 0.00 N ATOM 612 CA VAL A 40 11.931 1.905 -6.179 1.00 0.00 C ATOM 613 C VAL A 40 13.246 2.020 -6.927 1.00 0.00 C ATOM 614 O VAL A 40 13.458 2.986 -7.654 1.00 0.00 O ATOM 615 CB VAL A 40 10.799 1.422 -7.085 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.527 2.378 -8.242 1.00 0.00 C ATOM 617 CG2 VAL A 40 11.170 0.061 -7.663 1.00 0.00 C ATOM 0 H VAL A 40 11.349 3.914 -6.244 1.00 0.00 H new ATOM 0 HA VAL A 40 12.064 1.159 -5.395 1.00 0.00 H new ATOM 0 HB VAL A 40 9.897 1.366 -6.475 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.714 1.987 -8.854 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.247 3.355 -7.848 1.00 0.00 H new ATOM 0 HG13 VAL A 40 11.425 2.476 -8.852 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.367 -0.290 -8.311 1.00 0.00 H new ATOM 0 HG22 VAL A 40 12.090 0.150 -8.241 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.319 -0.651 -6.851 1.00 0.00 H new ATOM 627 N GLU A 41 14.118 1.029 -6.739 1.00 0.00 N ATOM 628 CA GLU A 41 15.454 1.004 -7.314 1.00 0.00 C ATOM 629 C GLU A 41 15.588 -0.144 -8.311 1.00 0.00 C ATOM 630 O GLU A 41 15.396 -1.307 -7.952 1.00 0.00 O ATOM 631 CB GLU A 41 16.475 0.835 -6.183 1.00 0.00 C ATOM 632 CG GLU A 41 17.893 0.717 -6.741 1.00 0.00 C ATOM 633 CD GLU A 41 18.919 0.603 -5.617 1.00 0.00 C ATOM 634 OE1 GLU A 41 19.380 1.667 -5.143 1.00 0.00 O ATOM 635 OE2 GLU A 41 19.240 -0.542 -5.238 1.00 0.00 O1- ATOM 0 H GLU A 41 13.907 0.208 -6.172 1.00 0.00 H new ATOM 0 HA GLU A 41 15.636 1.939 -7.845 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.417 1.686 -5.505 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.234 -0.054 -5.600 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.960 -0.157 -7.389 1.00 0.00 H new ATOM 0 HG3 GLU A 41 18.119 1.588 -7.356 1.00 0.00 H new ATOM 642 N VAL A 42 15.919 0.219 -9.555 1.00 0.00 N ATOM 643 CA VAL A 42 16.176 -0.705 -10.648 1.00 0.00 C ATOM 644 C VAL A 42 17.428 -0.257 -11.395 1.00 0.00 C ATOM 645 O VAL A 42 17.540 0.915 -11.747 1.00 0.00 O ATOM 646 CB VAL A 42 14.997 -0.717 -11.627 1.00 0.00 C ATOM 647 CG1 VAL A 42 15.172 -1.902 -12.580 1.00 0.00 C ATOM 648 CG2 VAL A 42 13.642 -0.831 -10.928 1.00 0.00 C ATOM 0 H VAL A 42 16.017 1.196 -9.830 1.00 0.00 H new ATOM 0 HA VAL A 42 16.312 -1.706 -10.238 1.00 0.00 H new ATOM 0 HB VAL A 42 15.000 0.233 -12.162 1.00 0.00 H new ATOM 0 HG11 VAL A 42 14.341 -1.927 -13.285 1.00 0.00 H new ATOM 0 HG12 VAL A 42 16.109 -1.794 -13.126 1.00 0.00 H new ATOM 0 HG13 VAL A 42 15.190 -2.829 -12.008 1.00 0.00 H new ATOM 0 HG21 VAL A 42 12.847 -0.834 -11.674 1.00 0.00 H new ATOM 0 HG22 VAL A 42 13.605 -1.757 -10.354 1.00 0.00 H new ATOM 0 HG23 VAL A 42 13.506 0.017 -10.257 1.00 0.00 H new ATOM 658 N ASN A 43 18.369 -1.175 -11.642 1.00 0.00 N ATOM 659 CA ASN A 43 19.616 -0.908 -12.356 1.00 0.00 C ATOM 660 C ASN A 43 20.395 0.316 -11.833 1.00 0.00 C ATOM 661 O ASN A 43 21.281 0.823 -12.519 1.00 0.00 O ATOM 662 CB ASN A 43 19.310 -0.782 -13.856 1.00 0.00 C ATOM 663 CG ASN A 43 20.564 -0.883 -14.714 1.00 0.00 C ATOM 664 OD1 ASN A 43 21.542 -1.517 -14.335 1.00 0.00 O ATOM 665 ND2 ASN A 43 20.543 -0.254 -15.886 1.00 0.00 N ATOM 0 H ASN A 43 18.280 -2.146 -11.343 1.00 0.00 H new ATOM 0 HA ASN A 43 20.282 -1.751 -12.175 1.00 0.00 H new ATOM 0 HB2 ASN A 43 18.609 -1.564 -14.148 1.00 0.00 H new ATOM 0 HB3 ASN A 43 18.819 0.173 -14.045 1.00 0.00 H new ATOM 0 HD21 ASN A 43 21.357 -0.291 -16.499 1.00 0.00 H new ATOM 0 HD22 ASN A 43 19.713 0.265 -16.171 1.00 0.00 H new ATOM 672 N GLY A 44 20.078 0.802 -10.626 1.00 0.00 N ATOM 673 CA GLY A 44 20.768 1.937 -10.020 1.00 0.00 C ATOM 674 C GLY A 44 20.017 3.245 -10.212 1.00 0.00 C ATOM 675 O GLY A 44 20.526 4.301 -9.842 1.00 0.00 O ATOM 0 H GLY A 44 19.334 0.415 -10.045 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.900 1.751 -8.954 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.764 2.026 -10.454 1.00 0.00 H new ATOM 679 N GLN A 45 18.815 3.183 -10.786 1.00 0.00 N ATOM 680 CA GLN A 45 17.947 4.327 -10.943 1.00 0.00 C ATOM 681 C GLN A 45 16.854 4.181 -9.899 1.00 0.00 C ATOM 682 O GLN A 45 16.295 3.098 -9.739 1.00 0.00 O ATOM 683 CB GLN A 45 17.336 4.306 -12.345 1.00 0.00 C ATOM 684 CG GLN A 45 18.338 4.875 -13.344 1.00 0.00 C ATOM 685 CD GLN A 45 17.830 4.775 -14.780 1.00 0.00 C ATOM 686 OE1 GLN A 45 17.090 3.860 -15.133 1.00 0.00 O ATOM 687 NE2 GLN A 45 18.225 5.724 -15.630 1.00 0.00 N ATOM 0 H GLN A 45 18.421 2.319 -11.157 1.00 0.00 H new ATOM 0 HA GLN A 45 18.487 5.266 -10.818 1.00 0.00 H new ATOM 0 HB2 GLN A 45 17.069 3.286 -12.622 1.00 0.00 H new ATOM 0 HB3 GLN A 45 16.417 4.892 -12.362 1.00 0.00 H new ATOM 0 HG2 GLN A 45 18.539 5.919 -13.102 1.00 0.00 H new ATOM 0 HG3 GLN A 45 19.283 4.339 -13.255 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.840 6.472 -15.309 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.912 5.702 -16.601 1.00 0.00 H new ATOM 696 N VAL A 46 16.558 5.268 -9.189 1.00 0.00 N ATOM 697 CA VAL A 46 15.589 5.227 -8.111 1.00 0.00 C ATOM 698 C VAL A 46 14.540 6.303 -8.331 1.00 0.00 C ATOM 699 O VAL A 46 14.871 7.449 -8.632 1.00 0.00 O ATOM 700 CB VAL A 46 16.286 5.387 -6.757 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.285 5.187 -5.619 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.415 4.367 -6.598 1.00 0.00 C ATOM 0 H VAL A 46 16.978 6.184 -9.345 1.00 0.00 H new ATOM 0 HA VAL A 46 15.090 4.258 -8.106 1.00 0.00 H new ATOM 0 HB VAL A 46 16.701 6.394 -6.717 1.00 0.00 H new ATOM 0 HG11 VAL A 46 15.794 5.303 -4.662 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.490 5.928 -5.700 1.00 0.00 H new ATOM 0 HG13 VAL A 46 14.857 4.187 -5.683 1.00 0.00 H new ATOM 0 HG21 VAL A 46 17.894 4.502 -5.628 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.006 3.359 -6.664 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.151 4.512 -7.389 1.00 0.00 H new ATOM 712 N PHE A 47 13.269 5.922 -8.178 1.00 0.00 N ATOM 713 CA PHE A 47 12.152 6.828 -8.385 1.00 0.00 C ATOM 714 C PHE A 47 11.242 6.764 -7.171 1.00 0.00 C ATOM 715 O PHE A 47 10.933 5.682 -6.679 1.00 0.00 O ATOM 716 CB PHE A 47 11.427 6.460 -9.680 1.00 0.00 C ATOM 717 CG PHE A 47 12.199 6.885 -10.911 1.00 0.00 C ATOM 718 CD1 PHE A 47 13.359 6.199 -11.307 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.755 7.984 -11.660 1.00 0.00 C ATOM 720 CE1 PHE A 47 14.087 6.638 -12.422 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.479 8.415 -12.780 1.00 0.00 C ATOM 722 CZ PHE A 47 13.656 7.752 -13.149 1.00 0.00 C ATOM 0 H PHE A 47 12.993 4.978 -7.908 1.00 0.00 H new ATOM 0 HA PHE A 47 12.498 7.856 -8.493 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.265 5.383 -9.709 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.444 6.931 -9.690 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.690 5.333 -10.753 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.851 8.501 -11.373 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.983 6.114 -12.720 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.129 9.258 -13.358 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.230 8.101 -13.994 1.00 0.00 H new ATOM 732 N GLU A 48 10.819 7.938 -6.697 1.00 0.00 N ATOM 733 CA GLU A 48 10.128 8.102 -5.430 1.00 0.00 C ATOM 734 C GLU A 48 8.718 8.635 -5.674 1.00 0.00 C ATOM 735 O GLU A 48 8.533 9.555 -6.470 1.00 0.00 O ATOM 736 CB GLU A 48 10.942 9.067 -4.560 1.00 0.00 C ATOM 737 CG GLU A 48 10.458 9.038 -3.113 1.00 0.00 C ATOM 738 CD GLU A 48 11.070 10.181 -2.308 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.265 10.058 -1.955 1.00 0.00 O ATOM 740 OE2 GLU A 48 10.343 11.168 -2.053 1.00 0.00 O1- ATOM 0 H GLU A 48 10.953 8.816 -7.199 1.00 0.00 H new ATOM 0 HA GLU A 48 10.036 7.145 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.997 8.797 -4.600 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.857 10.079 -4.956 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.371 9.112 -3.088 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.723 8.084 -2.656 1.00 0.00 H new ATOM 747 N GLY A 49 7.727 8.054 -4.992 1.00 0.00 N ATOM 748 CA GLY A 49 6.329 8.414 -5.178 1.00 0.00 C ATOM 749 C GLY A 49 5.627 8.599 -3.838 1.00 0.00 C ATOM 750 O GLY A 49 5.807 7.785 -2.932 1.00 0.00 O ATOM 0 H GLY A 49 7.877 7.322 -4.297 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.261 9.335 -5.758 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.824 7.638 -5.753 1.00 0.00 H new ATOM 754 N SER A 50 4.833 9.672 -3.720 1.00 0.00 N ATOM 755 CA SER A 50 4.169 10.028 -2.473 1.00 0.00 C ATOM 756 C SER A 50 2.681 9.698 -2.525 1.00 0.00 C ATOM 757 O SER A 50 1.960 10.126 -3.426 1.00 0.00 O ATOM 758 CB SER A 50 4.380 11.517 -2.179 1.00 0.00 C ATOM 759 OG SER A 50 3.813 12.316 -3.195 1.00 0.00 O ATOM 0 H SER A 50 4.637 10.313 -4.489 1.00 0.00 H new ATOM 0 HA SER A 50 4.610 9.439 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.930 11.770 -1.219 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.446 11.728 -2.097 1.00 0.00 H new ATOM 0 HG SER A 50 3.124 11.804 -3.668 1.00 0.00 H new ATOM 765 N GLY A 51 2.227 8.928 -1.538 1.00 0.00 N ATOM 766 CA GLY A 51 0.838 8.531 -1.401 1.00 0.00 C ATOM 767 C GLY A 51 0.404 8.474 0.061 1.00 0.00 C ATOM 768 O GLY A 51 1.239 8.279 0.944 1.00 0.00 O ATOM 0 H GLY A 51 2.829 8.559 -0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.204 9.235 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 51 0.693 7.554 -1.861 1.00 0.00 H new ATOM 772 N PRO A 52 -0.896 8.636 0.333 1.00 0.00 N ATOM 773 CA PRO A 52 -1.448 8.327 1.634 1.00 0.00 C ATOM 774 C PRO A 52 -1.479 6.801 1.735 1.00 0.00 C ATOM 775 O PRO A 52 -2.025 6.136 0.854 1.00 0.00 O ATOM 776 CB PRO A 52 -2.851 8.938 1.626 1.00 0.00 C ATOM 777 CG PRO A 52 -3.244 8.895 0.147 1.00 0.00 C ATOM 778 CD PRO A 52 -1.916 9.110 -0.583 1.00 0.00 C ATOM 0 HA PRO A 52 -0.886 8.716 2.483 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -3.543 8.365 2.243 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.848 9.957 2.012 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.699 7.941 -0.120 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.967 9.672 -0.099 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -1.889 8.557 -1.522 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -1.767 10.162 -0.828 1.00 0.00 H new ATOM 786 N THR A 53 -0.899 6.248 2.805 1.00 0.00 N ATOM 787 CA THR A 53 -0.715 4.807 2.970 1.00 0.00 C ATOM 788 C THR A 53 0.150 4.211 1.847 1.00 0.00 C ATOM 789 O THR A 53 0.345 4.819 0.797 1.00 0.00 O ATOM 790 CB THR A 53 -2.090 4.149 3.140 1.00 0.00 C ATOM 791 OG1 THR A 53 -2.565 4.440 4.428 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.090 2.632 2.953 1.00 0.00 C ATOM 0 H THR A 53 -0.541 6.796 3.587 1.00 0.00 H new ATOM 0 HA THR A 53 -0.146 4.598 3.876 1.00 0.00 H new ATOM 0 HB THR A 53 -2.729 4.557 2.356 1.00 0.00 H new ATOM 0 HG1 THR A 53 -3.445 4.028 4.553 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.101 2.248 3.090 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.743 2.389 1.949 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.426 2.175 3.687 1.00 0.00 H new ATOM 800 N LYS A 54 0.681 3.002 2.068 1.00 0.00 N ATOM 801 CA LYS A 54 1.632 2.362 1.163 1.00 0.00 C ATOM 802 C LYS A 54 1.093 2.125 -0.252 1.00 0.00 C ATOM 803 O LYS A 54 1.882 2.017 -1.190 1.00 0.00 O ATOM 804 CB LYS A 54 2.055 1.009 1.746 1.00 0.00 C ATOM 805 CG LYS A 54 2.604 1.092 3.176 1.00 0.00 C ATOM 806 CD LYS A 54 3.053 -0.313 3.595 1.00 0.00 C ATOM 807 CE LYS A 54 3.510 -0.379 5.054 1.00 0.00 C ATOM 808 NZ LYS A 54 4.035 -1.723 5.366 1.00 0.00 N1+ ATOM 0 H LYS A 54 0.458 2.439 2.889 1.00 0.00 H new ATOM 0 HA LYS A 54 2.470 3.053 1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.198 0.336 1.735 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.815 0.568 1.101 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.441 1.789 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.839 1.466 3.856 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.230 -1.012 3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.869 -0.637 2.949 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.280 0.371 5.235 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.675 -0.145 5.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.342 -1.754 6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.289 -2.431 5.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.844 -1.932 4.747 1.00 0.00 H new ATOM 822 N LYS A 55 -0.235 2.043 -0.411 1.00 0.00 N ATOM 823 CA LYS A 55 -0.881 1.648 -1.661 1.00 0.00 C ATOM 824 C LYS A 55 -0.442 2.524 -2.831 1.00 0.00 C ATOM 825 O LYS A 55 0.328 2.092 -3.688 1.00 0.00 O ATOM 826 CB LYS A 55 -2.398 1.690 -1.464 1.00 0.00 C ATOM 827 CG LYS A 55 -3.135 1.303 -2.748 1.00 0.00 C ATOM 828 CD LYS A 55 -4.637 1.390 -2.499 1.00 0.00 C ATOM 829 CE LYS A 55 -5.400 1.194 -3.806 1.00 0.00 C ATOM 830 NZ LYS A 55 -6.848 1.376 -3.605 1.00 0.00 N1+ ATOM 0 H LYS A 55 -0.896 2.253 0.337 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.576 0.633 -1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.682 1.011 -0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.700 2.691 -1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.849 1.968 -3.562 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.861 0.292 -3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.938 0.631 -1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.886 2.359 -2.066 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.041 1.904 -4.551 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.206 0.196 -4.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.344 1.237 -4.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.192 0.682 -2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.032 2.337 -3.253 1.00 0.00 H new ATOM 844 N LYS A 56 -0.949 3.758 -2.848 1.00 0.00 N ATOM 845 CA LYS A 56 -0.710 4.746 -3.893 1.00 0.00 C ATOM 846 C LYS A 56 0.782 4.996 -4.107 1.00 0.00 C ATOM 847 O LYS A 56 1.233 5.088 -5.247 1.00 0.00 O ATOM 848 CB LYS A 56 -1.479 6.000 -3.472 1.00 0.00 C ATOM 849 CG LYS A 56 -1.600 7.059 -4.574 1.00 0.00 C ATOM 850 CD LYS A 56 -0.337 7.901 -4.749 1.00 0.00 C ATOM 851 CE LYS A 56 -0.599 8.964 -5.810 1.00 0.00 C ATOM 852 NZ LYS A 56 0.575 9.849 -5.972 1.00 0.00 N1+ ATOM 0 H LYS A 56 -1.558 4.106 -2.107 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.063 4.398 -4.864 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.479 5.709 -3.151 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.984 6.444 -2.609 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -1.832 6.565 -5.518 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.438 7.718 -4.344 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.062 8.370 -3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.500 7.269 -5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.832 8.485 -6.761 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.470 9.556 -5.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.271 10.758 -6.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.017 10.012 -5.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.263 9.400 -6.610 1.00 0.00 H new ATOM 866 N ALA A 57 1.547 5.103 -3.015 1.00 0.00 N ATOM 867 CA ALA A 57 2.968 5.408 -3.084 1.00 0.00 C ATOM 868 C ALA A 57 3.736 4.427 -3.971 1.00 0.00 C ATOM 869 O ALA A 57 4.284 4.830 -4.998 1.00 0.00 O ATOM 870 CB ALA A 57 3.542 5.438 -1.667 1.00 0.00 C ATOM 0 H ALA A 57 1.194 4.980 -2.066 1.00 0.00 H new ATOM 0 HA ALA A 57 3.085 6.387 -3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.607 5.666 -1.711 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.031 6.203 -1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.398 4.466 -1.196 1.00 0.00 H new ATOM 876 N LYS A 58 3.785 3.142 -3.586 1.00 0.00 N ATOM 877 CA LYS A 58 4.522 2.146 -4.356 1.00 0.00 C ATOM 878 C LYS A 58 4.032 2.123 -5.807 1.00 0.00 C ATOM 879 O LYS A 58 4.823 1.966 -6.730 1.00 0.00 O ATOM 880 CB LYS A 58 4.430 0.760 -3.695 1.00 0.00 C ATOM 881 CG LYS A 58 3.310 -0.080 -4.297 1.00 0.00 C ATOM 882 CD LYS A 58 3.063 -1.370 -3.522 1.00 0.00 C ATOM 883 CE LYS A 58 1.909 -2.122 -4.190 1.00 0.00 C ATOM 884 NZ LYS A 58 0.605 -1.517 -3.852 1.00 0.00 N1+ ATOM 0 H LYS A 58 3.325 2.777 -2.752 1.00 0.00 H new ATOM 0 HA LYS A 58 5.576 2.424 -4.368 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.379 0.238 -3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.261 0.878 -2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.392 0.507 -4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.558 -0.323 -5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.962 -1.986 -3.514 1.00 0.00 H new ATOM 0 HD3 LYS A 58 2.820 -1.148 -2.483 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.046 -2.115 -5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.921 -3.165 -3.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.162 -2.141 -4.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.537 -1.391 -2.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.520 -0.592 -4.320 1.00 0.00 H new ATOM 898 N LEU A 59 2.716 2.283 -5.994 1.00 0.00 N ATOM 899 CA LEU A 59 2.075 2.254 -7.296 1.00 0.00 C ATOM 900 C LEU A 59 2.712 3.282 -8.227 1.00 0.00 C ATOM 901 O LEU A 59 3.230 2.953 -9.294 1.00 0.00 O ATOM 902 CB LEU A 59 0.572 2.511 -7.089 1.00 0.00 C ATOM 903 CG LEU A 59 -0.313 1.937 -8.197 1.00 0.00 C ATOM 904 CD1 LEU A 59 -1.743 2.411 -7.961 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.127 2.389 -9.586 1.00 0.00 C ATOM 0 H LEU A 59 2.064 2.438 -5.226 1.00 0.00 H new ATOM 0 HA LEU A 59 2.208 1.282 -7.772 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.268 2.081 -6.135 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.403 3.586 -7.022 1.00 0.00 H new ATOM 0 HG LEU A 59 -0.235 0.850 -8.162 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.392 2.013 -8.741 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.087 2.060 -6.988 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -1.774 3.500 -7.985 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.533 1.954 -10.336 1.00 0.00 H new ATOM 0 HD22 LEU A 59 0.079 3.476 -9.647 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.150 2.060 -9.769 1.00 0.00 H new ATOM 917 N HIS A 60 2.667 4.549 -7.804 1.00 0.00 N ATOM 918 CA HIS A 60 3.270 5.654 -8.527 1.00 0.00 C ATOM 919 C HIS A 60 4.755 5.398 -8.786 1.00 0.00 C ATOM 920 O HIS A 60 5.231 5.626 -9.895 1.00 0.00 O ATOM 921 CB HIS A 60 3.058 6.946 -7.728 1.00 0.00 C ATOM 922 CG HIS A 60 2.006 7.833 -8.331 1.00 0.00 C ATOM 923 ND1 HIS A 60 2.166 9.187 -8.626 1.00 0.00 N ATOM 924 CD2 HIS A 60 0.745 7.441 -8.676 1.00 0.00 C ATOM 925 CE1 HIS A 60 0.992 9.575 -9.153 1.00 0.00 C ATOM 926 NE2 HIS A 60 0.122 8.551 -9.194 1.00 0.00 N ATOM 0 H HIS A 60 2.204 4.831 -6.940 1.00 0.00 H new ATOM 0 HA HIS A 60 2.791 5.753 -9.501 1.00 0.00 H new ATOM 0 HB2 HIS A 60 2.774 6.694 -6.706 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.000 7.492 -7.671 1.00 0.00 H new ATOM 0 HD2 HIS A 60 0.321 6.454 -8.564 1.00 0.00 H new ATOM 0 HE1 HIS A 60 0.776 10.576 -9.497 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -0.834 8.591 -9.548 1.00 0.00 H new ATOM 934 N ALA A 61 5.482 4.924 -7.772 1.00 0.00 N ATOM 935 CA ALA A 61 6.881 4.566 -7.952 1.00 0.00 C ATOM 936 C ALA A 61 7.051 3.547 -9.082 1.00 0.00 C ATOM 937 O ALA A 61 7.929 3.711 -9.932 1.00 0.00 O ATOM 938 CB ALA A 61 7.443 4.048 -6.626 1.00 0.00 C ATOM 0 H ALA A 61 5.125 4.782 -6.827 1.00 0.00 H new ATOM 0 HA ALA A 61 7.445 5.451 -8.246 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.491 3.778 -6.756 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.360 4.826 -5.867 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.879 3.170 -6.310 1.00 0.00 H new ATOM 944 N ALA A 62 6.219 2.498 -9.096 1.00 0.00 N ATOM 945 CA ALA A 62 6.243 1.465 -10.125 1.00 0.00 C ATOM 946 C ALA A 62 6.096 2.051 -11.518 1.00 0.00 C ATOM 947 O ALA A 62 6.926 1.806 -12.389 1.00 0.00 O ATOM 948 CB ALA A 62 5.104 0.472 -9.875 1.00 0.00 C ATOM 0 H ALA A 62 5.505 2.346 -8.384 1.00 0.00 H new ATOM 0 HA ALA A 62 7.209 0.962 -10.070 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.120 -0.301 -10.643 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.231 0.012 -8.895 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.149 0.997 -9.909 1.00 0.00 H new ATOM 954 N GLU A 63 5.032 2.828 -11.718 1.00 0.00 N ATOM 955 CA GLU A 63 4.712 3.463 -12.992 1.00 0.00 C ATOM 956 C GLU A 63 5.889 4.289 -13.507 1.00 0.00 C ATOM 957 O GLU A 63 6.344 4.122 -14.642 1.00 0.00 O ATOM 958 CB GLU A 63 3.501 4.374 -12.761 1.00 0.00 C ATOM 959 CG GLU A 63 2.224 3.585 -12.460 1.00 0.00 C ATOM 960 CD GLU A 63 1.544 3.154 -13.751 1.00 0.00 C ATOM 961 OE1 GLU A 63 2.218 2.491 -14.569 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 0.351 3.493 -13.913 1.00 0.00 O ATOM 0 H GLU A 63 4.356 3.037 -10.983 1.00 0.00 H new ATOM 0 HA GLU A 63 4.494 2.701 -13.740 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.711 5.049 -11.932 1.00 0.00 H new ATOM 0 HB3 GLU A 63 3.342 4.993 -13.644 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.465 2.708 -11.859 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.542 4.198 -11.870 1.00 0.00 H new ATOM 969 N LYS A 64 6.368 5.180 -12.637 1.00 0.00 N ATOM 970 CA LYS A 64 7.502 6.048 -12.927 1.00 0.00 C ATOM 971 C LYS A 64 8.724 5.240 -13.337 1.00 0.00 C ATOM 972 O LYS A 64 9.197 5.356 -14.467 1.00 0.00 O ATOM 973 CB LYS A 64 7.829 6.912 -11.704 1.00 0.00 C ATOM 974 CG LYS A 64 6.790 8.014 -11.527 1.00 0.00 C ATOM 975 CD LYS A 64 7.102 8.819 -10.261 1.00 0.00 C ATOM 976 CE LYS A 64 6.202 10.054 -10.168 1.00 0.00 C ATOM 977 NZ LYS A 64 4.779 9.682 -10.089 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.975 5.318 -11.706 1.00 0.00 H new ATOM 0 HA LYS A 64 7.229 6.694 -13.761 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.860 6.289 -10.810 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.819 7.354 -11.819 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.791 8.671 -12.397 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.793 7.579 -11.457 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.959 8.192 -9.381 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.148 9.125 -10.268 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.475 10.639 -9.290 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.365 10.690 -11.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.333 10.182 -9.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.302 9.945 -10.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.696 8.656 -9.943 1.00 0.00 H new ATOM 991 N ALA A 65 9.239 4.422 -12.416 1.00 0.00 N ATOM 992 CA ALA A 65 10.420 3.620 -12.657 1.00 0.00 C ATOM 993 C ALA A 65 10.268 2.732 -13.887 1.00 0.00 C ATOM 994 O ALA A 65 11.222 2.574 -14.643 1.00 0.00 O ATOM 995 CB ALA A 65 10.736 2.807 -11.408 1.00 0.00 C ATOM 0 H ALA A 65 8.842 4.304 -11.484 1.00 0.00 H new ATOM 0 HA ALA A 65 11.257 4.285 -12.869 1.00 0.00 H new ATOM 0 HB1 ALA A 65 11.625 2.201 -11.584 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.916 3.481 -10.571 1.00 0.00 H new ATOM 0 HB3 ALA A 65 9.893 2.156 -11.175 1.00 0.00 H new ATOM 1001 N LEU A 66 9.080 2.150 -14.092 1.00 0.00 N ATOM 1002 CA LEU A 66 8.798 1.327 -15.257 1.00 0.00 C ATOM 1003 C LEU A 66 9.163 2.121 -16.506 1.00 0.00 C ATOM 1004 O LEU A 66 10.103 1.764 -17.215 1.00 0.00 O ATOM 1005 CB LEU A 66 7.311 0.933 -15.242 1.00 0.00 C ATOM 1006 CG LEU A 66 6.698 0.624 -16.615 1.00 0.00 C ATOM 1007 CD1 LEU A 66 7.385 -0.537 -17.328 1.00 0.00 C ATOM 1008 CD2 LEU A 66 5.227 0.276 -16.423 1.00 0.00 C ATOM 0 H LEU A 66 8.292 2.241 -13.450 1.00 0.00 H new ATOM 0 HA LEU A 66 9.387 0.410 -15.248 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.191 0.057 -14.604 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.743 1.742 -14.783 1.00 0.00 H new ATOM 0 HG LEU A 66 6.828 1.510 -17.237 1.00 0.00 H new ATOM 0 HD11 LEU A 66 6.906 -0.706 -18.292 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.437 -0.298 -17.482 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.303 -1.438 -16.719 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.776 0.054 -17.390 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.141 -0.595 -15.774 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.710 1.120 -15.967 1.00 0.00 H new ATOM 1020 N ARG A 67 8.423 3.201 -16.783 1.00 0.00 N ATOM 1021 CA ARG A 67 8.642 3.968 -17.996 1.00 0.00 C ATOM 1022 C ARG A 67 10.086 4.427 -18.087 1.00 0.00 C ATOM 1023 O ARG A 67 10.669 4.412 -19.169 1.00 0.00 O ATOM 1024 CB ARG A 67 7.656 5.133 -18.033 1.00 0.00 C ATOM 1025 CG ARG A 67 6.253 4.546 -18.189 1.00 0.00 C ATOM 1026 CD ARG A 67 5.208 5.651 -18.104 1.00 0.00 C ATOM 1027 NE ARG A 67 3.849 5.127 -18.281 1.00 0.00 N ATOM 1028 CZ ARG A 67 3.214 4.352 -17.397 1.00 0.00 C ATOM 1029 NH1 ARG A 67 3.800 3.986 -16.260 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 1.977 3.931 -17.640 1.00 0.00 N ATOM 0 H ARG A 67 7.676 3.554 -16.185 1.00 0.00 H new ATOM 0 HA ARG A 67 8.462 3.343 -18.871 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.725 5.722 -17.119 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.885 5.803 -18.862 1.00 0.00 H new ATOM 0 HG2 ARG A 67 6.171 4.031 -19.146 1.00 0.00 H new ATOM 0 HG3 ARG A 67 6.073 3.804 -17.411 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.283 6.149 -17.137 1.00 0.00 H new ATOM 0 HD3 ARG A 67 5.410 6.403 -18.867 1.00 0.00 H new ATOM 0 HE ARG A 67 3.354 5.371 -19.139 1.00 0.00 H new ATOM 0 HH11 ARG A 67 4.749 4.297 -16.052 1.00 0.00 H new ATOM 0 HH12 ARG A 67 3.301 3.394 -15.596 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.508 4.199 -18.505 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.497 3.340 -16.962 1.00 0.00 H new ATOM 1044 N SER A 68 10.653 4.827 -16.943 1.00 0.00 N ATOM 1045 CA SER A 68 12.050 5.189 -16.837 1.00 0.00 C ATOM 1046 C SER A 68 12.992 4.079 -17.306 1.00 0.00 C ATOM 1047 O SER A 68 13.447 4.085 -18.449 1.00 0.00 O ATOM 1048 CB SER A 68 12.386 5.620 -15.412 1.00 0.00 C ATOM 1049 OG SER A 68 13.758 5.953 -15.376 1.00 0.00 O ATOM 0 H SER A 68 10.141 4.905 -16.064 1.00 0.00 H new ATOM 0 HA SER A 68 12.207 6.032 -17.510 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.777 6.475 -15.117 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.169 4.816 -14.708 1.00 0.00 H new ATOM 0 HG SER A 68 13.961 6.415 -14.536 1.00 0.00 H new ATOM 1055 N PHE A 69 13.281 3.122 -16.413 1.00 0.00 N ATOM 1056 CA PHE A 69 14.256 2.063 -16.641 1.00 0.00 C ATOM 1057 C PHE A 69 13.986 1.212 -17.887 1.00 0.00 C ATOM 1058 O PHE A 69 14.883 0.488 -18.309 1.00 0.00 O ATOM 1059 CB PHE A 69 14.513 1.229 -15.380 1.00 0.00 C ATOM 1060 CG PHE A 69 13.723 -0.048 -15.227 1.00 0.00 C ATOM 1061 CD1 PHE A 69 14.095 -1.178 -15.965 1.00 0.00 C ATOM 1062 CD2 PHE A 69 12.636 -0.111 -14.340 1.00 0.00 C ATOM 1063 CE1 PHE A 69 13.388 -2.374 -15.817 1.00 0.00 C ATOM 1064 CE2 PHE A 69 11.924 -1.310 -14.195 1.00 0.00 C ATOM 1065 CZ PHE A 69 12.306 -2.442 -14.930 1.00 0.00 C ATOM 0 H PHE A 69 12.832 3.067 -15.499 1.00 0.00 H new ATOM 0 HA PHE A 69 15.190 2.576 -16.870 1.00 0.00 H new ATOM 0 HB2 PHE A 69 15.573 0.976 -15.352 1.00 0.00 H new ATOM 0 HB3 PHE A 69 14.312 1.857 -14.512 1.00 0.00 H new ATOM 0 HD1 PHE A 69 14.929 -1.125 -16.649 1.00 0.00 H new ATOM 0 HD2 PHE A 69 12.349 0.761 -13.771 1.00 0.00 H new ATOM 0 HE1 PHE A 69 13.676 -3.246 -16.386 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.083 -1.362 -13.519 1.00 0.00 H new ATOM 0 HZ PHE A 69 11.764 -3.369 -14.812 1.00 0.00 H new ATOM 1075 N VAL A 70 12.797 1.276 -18.505 1.00 0.00 N ATOM 1076 CA VAL A 70 12.587 0.631 -19.802 1.00 0.00 C ATOM 1077 C VAL A 70 13.628 1.085 -20.832 1.00 0.00 C ATOM 1078 O VAL A 70 13.821 0.418 -21.849 1.00 0.00 O ATOM 1079 CB VAL A 70 11.142 0.856 -20.270 1.00 0.00 C ATOM 1080 CG1 VAL A 70 10.941 0.549 -21.758 1.00 0.00 C ATOM 1081 CG2 VAL A 70 10.246 -0.131 -19.523 1.00 0.00 C ATOM 0 H VAL A 70 11.981 1.760 -18.132 1.00 0.00 H new ATOM 0 HA VAL A 70 12.731 -0.444 -19.692 1.00 0.00 H new ATOM 0 HB VAL A 70 10.906 1.904 -20.083 1.00 0.00 H new ATOM 0 HG11 VAL A 70 9.900 0.727 -22.029 1.00 0.00 H new ATOM 0 HG12 VAL A 70 11.586 1.195 -22.353 1.00 0.00 H new ATOM 0 HG13 VAL A 70 11.193 -0.494 -21.952 1.00 0.00 H new ATOM 0 HG21 VAL A 70 9.211 0.007 -19.837 1.00 0.00 H new ATOM 0 HG22 VAL A 70 10.560 -1.150 -19.748 1.00 0.00 H new ATOM 0 HG23 VAL A 70 10.326 0.045 -18.450 1.00 0.00 H new ATOM 1091 N GLN A 71 14.306 2.213 -20.587 1.00 0.00 N ATOM 1092 CA GLN A 71 15.385 2.685 -21.440 1.00 0.00 C ATOM 1093 C GLN A 71 16.701 1.959 -21.119 1.00 0.00 C ATOM 1094 O GLN A 71 17.641 2.000 -21.910 1.00 0.00 O ATOM 1095 CB GLN A 71 15.529 4.196 -21.234 1.00 0.00 C ATOM 1096 CG GLN A 71 16.552 4.834 -22.179 1.00 0.00 C ATOM 1097 CD GLN A 71 16.188 4.629 -23.645 1.00 0.00 C ATOM 1098 OE1 GLN A 71 15.015 4.611 -24.012 1.00 0.00 O ATOM 1099 NE2 GLN A 71 17.202 4.472 -24.494 1.00 0.00 N ATOM 0 H GLN A 71 14.116 2.819 -19.789 1.00 0.00 H new ATOM 0 HA GLN A 71 15.151 2.472 -22.483 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.559 4.671 -21.383 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.825 4.390 -20.203 1.00 0.00 H new ATOM 0 HG2 GLN A 71 16.621 5.901 -21.969 1.00 0.00 H new ATOM 0 HG3 GLN A 71 17.536 4.407 -21.988 1.00 0.00 H new ATOM 0 HE21 GLN A 71 18.162 4.493 -24.151 1.00 0.00 H new ATOM 0 HE22 GLN A 71 17.018 4.331 -25.487 1.00 0.00 H new ATOM 1108 N PHE A 72 16.773 1.291 -19.961 1.00 0.00 N ATOM 1109 CA PHE A 72 17.957 0.575 -19.494 1.00 0.00 C ATOM 1110 C PHE A 72 17.570 -0.646 -18.651 1.00 0.00 C ATOM 1111 O PHE A 72 17.863 -0.699 -17.456 1.00 0.00 O ATOM 1112 CB PHE A 72 18.825 1.500 -18.644 1.00 0.00 C ATOM 1113 CG PHE A 72 19.177 2.819 -19.292 1.00 0.00 C ATOM 1114 CD1 PHE A 72 20.214 2.885 -20.230 1.00 0.00 C ATOM 1115 CD2 PHE A 72 18.465 3.978 -18.952 1.00 0.00 C ATOM 1116 CE1 PHE A 72 20.548 4.111 -20.823 1.00 0.00 C ATOM 1117 CE2 PHE A 72 18.800 5.203 -19.544 1.00 0.00 C ATOM 1118 CZ PHE A 72 19.841 5.271 -20.477 1.00 0.00 C ATOM 0 H PHE A 72 15.989 1.235 -19.311 1.00 0.00 H new ATOM 0 HA PHE A 72 18.509 0.240 -20.372 1.00 0.00 H new ATOM 0 HB2 PHE A 72 18.307 1.700 -17.706 1.00 0.00 H new ATOM 0 HB3 PHE A 72 19.748 0.978 -18.393 1.00 0.00 H new ATOM 0 HD1 PHE A 72 20.757 1.991 -20.497 1.00 0.00 H new ATOM 0 HD2 PHE A 72 17.659 3.927 -18.235 1.00 0.00 H new ATOM 0 HE1 PHE A 72 21.349 4.162 -21.546 1.00 0.00 H new ATOM 0 HE2 PHE A 72 18.254 6.096 -19.280 1.00 0.00 H new ATOM 0 HZ PHE A 72 20.099 6.217 -20.930 1.00 0.00 H new ATOM 1128 N PRO A 73 16.905 -1.642 -19.251 1.00 0.00 N ATOM 1129 CA PRO A 73 16.493 -2.859 -18.575 1.00 0.00 C ATOM 1130 C PRO A 73 17.709 -3.742 -18.319 1.00 0.00 C ATOM 1131 O PRO A 73 18.452 -4.075 -19.238 1.00 0.00 O ATOM 1132 CB PRO A 73 15.504 -3.522 -19.527 1.00 0.00 C ATOM 1133 CG PRO A 73 15.989 -3.068 -20.906 1.00 0.00 C ATOM 1134 CD PRO A 73 16.513 -1.658 -20.638 1.00 0.00 C ATOM 0 HA PRO A 73 16.037 -2.674 -17.603 1.00 0.00 H new ATOM 0 HB2 PRO A 73 15.519 -4.608 -19.432 1.00 0.00 H new ATOM 0 HB3 PRO A 73 14.481 -3.200 -19.334 1.00 0.00 H new ATOM 0 HG2 PRO A 73 16.770 -3.722 -21.295 1.00 0.00 H new ATOM 0 HG3 PRO A 73 15.181 -3.066 -21.638 1.00 0.00 H new ATOM 0 HD2 PRO A 73 17.358 -1.425 -21.286 1.00 0.00 H new ATOM 0 HD3 PRO A 73 15.744 -0.911 -20.836 1.00 0.00 H new