USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 285 hydrogens (31 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 NoAdj-H: A 9 DPN H2 : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 9 DPN H : A 9 DPN N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 35 NLE HN2 : A 35 NLE N : A 34 LEU C :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.04 USER MOD Single : A 10 HIS : no HD1:sc= -0.551 X(o=-0.55,f=-0.084) USER MOD Single : A 23 GLN : amide:sc= -2.12 K(o=-2.1,f=-0.12) USER MOD Single : A 26 GLN : amide:sc= -0.466 X(o=-0.47,f=-0.46) USER MOD Single : A 27 GLN : amide:sc= -0.175 K(o=-0.18,f=-1!) USER MOD Single : A 29 HIS : no HE2:sc= -3.52! C(o=-3.5!,f=-6.7!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -141:sc= -19.7! (180deg=-25.4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 9.876 19.429 -9.167 1.00 0.00 N ATOM 2 CA PRO A 1 8.692 19.003 -8.440 1.00 0.00 C ATOM 3 C PRO A 1 9.058 18.502 -7.041 1.00 0.00 C ATOM 4 O PRO A 1 9.349 17.322 -6.857 1.00 0.00 O ATOM 5 CB PRO A 1 8.061 17.928 -9.310 1.00 0.00 C ATOM 6 CG PRO A 1 9.155 17.464 -10.257 1.00 0.00 C ATOM 7 CD PRO A 1 10.288 18.476 -10.194 1.00 0.00 C ATOM 0 H2 PRO A 1 10.643 19.564 -8.508 1.00 0.00 H new ATOM 0 H3 PRO A 1 9.694 20.333 -9.603 1.00 0.00 H new ATOM 0 HA PRO A 1 7.990 19.818 -8.266 1.00 0.00 H new ATOM 0 HB2 PRO A 1 7.693 17.101 -8.703 1.00 0.00 H new ATOM 0 HB3 PRO A 1 7.208 18.323 -9.862 1.00 0.00 H new ATOM 0 HG2 PRO A 1 9.511 16.474 -9.972 1.00 0.00 H new ATOM 0 HG3 PRO A 1 8.771 17.384 -11.274 1.00 0.00 H new ATOM 0 HD2 PRO A 1 11.232 17.998 -9.935 1.00 0.00 H new ATOM 0 HD3 PRO A 1 10.434 18.968 -11.156 1.00 0.00 H new ATOM 12 N PRO A 2 9.029 19.450 -6.066 1.00 0.00 N ATOM 13 CA PRO A 2 9.354 19.117 -4.690 1.00 0.00 C ATOM 14 C PRO A 2 8.209 18.350 -4.025 1.00 0.00 C ATOM 15 O PRO A 2 7.068 18.412 -4.482 1.00 0.00 O ATOM 16 CB PRO A 2 9.642 20.450 -4.019 1.00 0.00 C ATOM 17 CG PRO A 2 9.020 21.510 -4.914 1.00 0.00 C ATOM 18 CD PRO A 2 8.688 20.858 -6.247 1.00 0.00 C ATOM 0 HA PRO A 2 10.214 18.452 -4.612 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.213 20.484 -3.017 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.715 20.610 -3.912 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.120 21.918 -4.454 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.710 22.342 -5.057 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.634 20.981 -6.497 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.262 21.303 -7.060 1.00 0.00 H new ATOM 23 N ILE A 3 8.552 17.643 -2.959 1.00 0.00 N ATOM 24 CA ILE A 3 7.567 16.865 -2.228 1.00 0.00 C ATOM 25 C ILE A 3 7.799 17.037 -0.725 1.00 0.00 C ATOM 26 O ILE A 3 7.967 16.056 -0.003 1.00 0.00 O ATOM 27 CB ILE A 3 7.585 15.407 -2.690 1.00 0.00 C ATOM 28 CG1 ILE A 3 6.244 14.726 -2.411 1.00 0.00 C ATOM 29 CG2 ILE A 3 8.755 14.648 -2.061 1.00 0.00 C ATOM 30 CD1 ILE A 3 5.181 15.178 -3.414 1.00 0.00 C ATOM 0 H ILE A 3 9.499 17.593 -2.584 1.00 0.00 H new ATOM 0 HA ILE A 3 6.562 17.230 -2.439 1.00 0.00 H new ATOM 0 HB ILE A 3 7.734 15.393 -3.770 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.363 13.644 -2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.917 14.961 -1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.745 13.614 -2.406 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.693 15.119 -2.353 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.661 14.670 -0.975 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.237 14.679 -3.194 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.047 16.257 -3.340 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.500 14.920 -4.424 1.00 0.00 H new ATOM 41 N SER A 4 7.803 18.292 -0.299 1.00 0.00 N ATOM 42 CA SER A 4 8.014 18.605 1.104 1.00 0.00 C ATOM 43 C SER A 4 7.791 20.099 1.347 1.00 0.00 C ATOM 44 O SER A 4 8.713 20.811 1.744 1.00 0.00 O ATOM 45 CB SER A 4 9.417 18.196 1.556 1.00 0.00 C ATOM 46 OG SER A 4 9.410 17.610 2.854 1.00 0.00 O ATOM 0 H SER A 4 7.664 19.104 -0.901 1.00 0.00 H new ATOM 0 HA SER A 4 7.293 18.037 1.692 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.836 17.488 0.841 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.067 19.071 1.557 1.00 0.00 H new ATOM 0 HG SER A 4 10.324 17.361 3.105 1.00 0.00 H new ATOM 51 N LEU A 5 6.564 20.531 1.095 1.00 0.00 N ATOM 52 CA LEU A 5 6.210 21.928 1.281 1.00 0.00 C ATOM 53 C LEU A 5 4.694 22.087 1.149 1.00 0.00 C ATOM 54 O LEU A 5 4.218 22.890 0.348 1.00 0.00 O ATOM 55 CB LEU A 5 7.007 22.815 0.322 1.00 0.00 C ATOM 56 CG LEU A 5 6.622 22.719 -1.156 1.00 0.00 C ATOM 57 CD1 LEU A 5 6.226 24.090 -1.709 1.00 0.00 C ATOM 58 CD2 LEU A 5 7.742 22.073 -1.974 1.00 0.00 C ATOM 0 H LEU A 5 5.803 19.938 0.764 1.00 0.00 H new ATOM 0 HA LEU A 5 6.480 22.259 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.895 23.852 0.640 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.063 22.564 0.419 1.00 0.00 H new ATOM 0 HG LEU A 5 5.748 22.073 -1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.957 23.994 -2.761 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.373 24.475 -1.150 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.065 24.778 -1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.442 22.017 -3.021 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.648 22.673 -1.888 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.935 21.068 -1.598 1.00 0.00 H new ATOM 69 N ASP A 6 3.978 21.309 1.947 1.00 0.00 N ATOM 70 CA ASP A 6 2.526 21.354 1.929 1.00 0.00 C ATOM 71 C ASP A 6 1.984 20.647 3.174 1.00 0.00 C ATOM 72 O ASP A 6 1.045 21.129 3.806 1.00 0.00 O ATOM 73 CB ASP A 6 1.968 20.636 0.699 1.00 0.00 C ATOM 74 CG ASP A 6 0.938 21.436 -0.104 1.00 0.00 C ATOM 75 OD1 ASP A 6 0.934 22.675 0.056 1.00 0.00 O ATOM 76 OD2 ASP A 6 0.179 20.789 -0.857 1.00 0.00 O ATOM 0 H ASP A 6 4.376 20.644 2.610 1.00 0.00 H new ATOM 0 HA ASP A 6 2.221 22.400 1.906 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.797 20.376 0.041 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.510 19.700 1.019 1.00 0.00 H new ATOM 80 N LEU A 7 2.598 19.516 3.489 1.00 0.00 N ATOM 81 CA LEU A 7 2.189 18.739 4.646 1.00 0.00 C ATOM 82 C LEU A 7 0.903 17.979 4.315 1.00 0.00 C ATOM 83 O LEU A 7 0.810 16.775 4.554 1.00 0.00 O ATOM 84 CB LEU A 7 2.072 19.636 5.880 1.00 0.00 C ATOM 85 CG LEU A 7 2.998 19.292 7.049 1.00 0.00 C ATOM 86 CD1 LEU A 7 3.751 20.533 7.534 1.00 0.00 C ATOM 87 CD2 LEU A 7 2.225 18.612 8.179 1.00 0.00 C ATOM 0 H LEU A 7 3.376 19.119 2.962 1.00 0.00 H new ATOM 0 HA LEU A 7 2.946 17.995 4.892 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.268 20.664 5.577 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.042 19.599 6.235 1.00 0.00 H new ATOM 0 HG LEU A 7 3.744 18.580 6.697 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.402 20.262 8.365 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.352 20.936 6.719 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.036 21.286 7.864 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.907 18.378 8.997 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.443 19.281 8.538 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.774 17.692 7.809 1.00 0.00 H new ATOM 98 N THR A 8 -0.057 18.712 3.771 1.00 0.00 N ATOM 99 CA THR A 8 -1.334 18.121 3.405 1.00 0.00 C ATOM 100 C THR A 8 -1.147 17.100 2.282 1.00 0.00 C ATOM 101 O THR A 8 -1.607 15.964 2.390 1.00 0.00 O ATOM 102 CB THR A 8 -2.293 19.257 3.040 1.00 0.00 C ATOM 103 OG1 THR A 8 -1.995 20.281 3.986 1.00 0.00 O ATOM 104 CG2 THR A 8 -3.754 18.902 3.321 1.00 0.00 C ATOM 0 H THR A 8 0.023 19.710 3.575 1.00 0.00 H new ATOM 0 HA THR A 8 -1.766 17.566 4.238 1.00 0.00 H new ATOM 0 HB THR A 8 -2.177 19.506 1.985 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.571 21.057 3.821 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.392 19.741 3.045 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.034 18.025 2.737 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.878 18.686 4.382 1.00 0.00 H new HETATM 112 N DPN A 9 -0.470 17.540 1.232 1.00 0.00 N HETATM 113 CA DPN A 9 -0.217 16.677 0.091 1.00 0.00 C HETATM 114 C DPN A 9 0.616 15.460 0.497 1.00 0.00 C HETATM 115 O DPN A 9 0.734 14.501 -0.264 1.00 0.00 O HETATM 116 CB DPN A 9 -1.574 16.210 -0.435 1.00 0.00 C HETATM 117 CG DPN A 9 -1.977 16.843 -1.770 1.00 0.00 C HETATM 118 CD1 DPN A 9 -3.040 17.690 -1.827 1.00 0.00 C HETATM 119 CD2 DPN A 9 -1.272 16.559 -2.896 1.00 0.00 C HETATM 120 CE1 DPN A 9 -3.412 18.278 -3.066 1.00 0.00 C HETATM 121 CE2 DPN A 9 -1.644 17.146 -4.135 1.00 0.00 C HETATM 122 CZ DPN A 9 -2.706 17.993 -4.192 1.00 0.00 C HETATM 0 HZ DPN A 9 -2.992 18.444 -5.142 1.00 0.00 H new HETATM 0 HE2 DPN A 9 -1.079 16.918 -5.039 1.00 0.00 H new HETATM 0 HE1 DPN A 9 -4.263 18.957 -3.113 1.00 0.00 H new HETATM 0 HD2 DPN A 9 -0.420 15.880 -2.849 1.00 0.00 H new HETATM 0 HD1 DPN A 9 -3.606 17.917 -0.923 1.00 0.00 H new HETATM 0 HB3 DPN A 9 -1.554 15.126 -0.550 1.00 0.00 H new HETATM 0 HB2 DPN A 9 -2.338 16.438 0.308 1.00 0.00 H new HETATM 0 HA DPN A 9 0.340 17.223 -0.670 1.00 0.00 H new ATOM 132 N HIS A 10 1.172 15.538 1.698 1.00 0.00 N ATOM 133 CA HIS A 10 1.990 14.454 2.215 1.00 0.00 C ATOM 134 C HIS A 10 1.171 13.617 3.198 1.00 0.00 C ATOM 135 O HIS A 10 1.713 12.756 3.889 1.00 0.00 O ATOM 136 CB HIS A 10 3.283 14.995 2.830 1.00 0.00 C ATOM 137 CG HIS A 10 4.505 14.166 2.519 1.00 0.00 C ATOM 138 ND1 HIS A 10 5.205 14.279 1.330 1.00 0.00 N ATOM 139 CD2 HIS A 10 5.146 13.211 3.253 1.00 0.00 C ATOM 140 CE1 HIS A 10 6.218 13.425 1.358 1.00 0.00 C ATOM 141 NE2 HIS A 10 6.179 12.764 2.551 1.00 0.00 N ATOM 0 H HIS A 10 1.072 16.335 2.327 1.00 0.00 H new ATOM 0 HA HIS A 10 2.291 13.799 1.397 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.446 16.012 2.472 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.162 15.053 3.912 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.861 12.876 4.239 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.946 13.278 0.574 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.836 12.045 2.853 1.00 0.00 H new ATOM 149 N LEU A 11 -0.124 13.899 3.231 1.00 0.00 N ATOM 150 CA LEU A 11 -1.024 13.182 4.118 1.00 0.00 C ATOM 151 C LEU A 11 -2.032 12.390 3.284 1.00 0.00 C ATOM 152 O LEU A 11 -2.793 11.586 3.821 1.00 0.00 O ATOM 153 CB LEU A 11 -1.672 14.145 5.115 1.00 0.00 C ATOM 154 CG LEU A 11 -3.074 14.640 4.754 1.00 0.00 C ATOM 155 CD1 LEU A 11 -4.113 13.536 4.952 1.00 0.00 C ATOM 156 CD2 LEU A 11 -3.427 15.906 5.537 1.00 0.00 C ATOM 0 H LEU A 11 -0.571 14.614 2.657 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.471 12.460 4.720 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.721 13.653 6.086 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.020 15.011 5.229 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.081 14.903 3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.101 13.914 4.688 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.868 12.687 4.314 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.113 13.219 5.995 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.428 16.237 5.262 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.396 15.693 6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.708 16.691 5.302 1.00 0.00 H new ATOM 167 N LEU A 12 -2.005 12.644 1.984 1.00 0.00 N ATOM 168 CA LEU A 12 -2.908 11.965 1.070 1.00 0.00 C ATOM 169 C LEU A 12 -2.196 10.755 0.461 1.00 0.00 C ATOM 170 O LEU A 12 -2.677 9.628 0.567 1.00 0.00 O ATOM 171 CB LEU A 12 -3.454 12.944 0.029 1.00 0.00 C ATOM 172 CG LEU A 12 -3.179 12.591 -1.434 1.00 0.00 C ATOM 173 CD1 LEU A 12 -3.780 11.230 -1.792 1.00 0.00 C ATOM 174 CD2 LEU A 12 -3.671 13.699 -2.367 1.00 0.00 C ATOM 0 H LEU A 12 -1.372 13.311 1.542 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.779 11.587 1.606 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.532 13.025 0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.033 13.929 0.230 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.100 12.512 -1.570 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.570 11.003 -2.837 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.340 10.460 -1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.858 11.256 -1.636 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.463 13.423 -3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.745 13.835 -2.236 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.156 14.630 -2.130 1.00 0.00 H new ATOM 185 N ARG A 13 -1.059 11.030 -0.163 1.00 0.00 N ATOM 186 CA ARG A 13 -0.275 9.978 -0.788 1.00 0.00 C ATOM 187 C ARG A 13 0.315 9.052 0.278 1.00 0.00 C ATOM 188 O ARG A 13 0.466 7.853 0.047 1.00 0.00 O ATOM 189 CB ARG A 13 0.860 10.565 -1.629 1.00 0.00 C ATOM 190 CG ARG A 13 1.764 11.464 -0.783 1.00 0.00 C ATOM 191 CD ARG A 13 3.032 11.844 -1.549 1.00 0.00 C ATOM 192 NE ARG A 13 4.184 11.071 -1.035 1.00 0.00 N ATOM 193 CZ ARG A 13 5.352 10.943 -1.681 1.00 0.00 C ATOM 194 NH1 ARG A 13 5.528 11.537 -2.869 1.00 0.00 N ATOM 195 NH2 ARG A 13 6.342 10.222 -1.138 1.00 0.00 N ATOM 0 H ARG A 13 -0.662 11.966 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.939 9.410 -1.440 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.449 9.758 -2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.444 11.139 -2.457 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.222 12.366 -0.499 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.033 10.950 0.140 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.897 11.647 -2.613 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.224 12.912 -1.444 1.00 0.00 H new ATOM 0 HE ARG A 13 4.083 10.606 -0.133 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.774 12.086 -3.281 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.416 11.440 -3.361 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.207 9.771 -0.233 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.231 10.124 -1.629 1.00 0.00 H new ATOM 206 N GLU A 14 0.632 9.643 1.420 1.00 0.00 N ATOM 207 CA GLU A 14 1.203 8.884 2.521 1.00 0.00 C ATOM 208 C GLU A 14 0.138 7.990 3.157 1.00 0.00 C ATOM 209 O GLU A 14 0.376 6.807 3.396 1.00 0.00 O ATOM 210 CB GLU A 14 1.829 9.815 3.561 1.00 0.00 C ATOM 211 CG GLU A 14 3.141 10.411 3.044 1.00 0.00 C ATOM 212 CD GLU A 14 4.257 9.363 3.050 1.00 0.00 C ATOM 213 OE1 GLU A 14 4.196 8.466 2.183 1.00 0.00 O ATOM 214 OE2 GLU A 14 5.146 9.486 3.920 1.00 0.00 O ATOM 0 H GLU A 14 0.505 10.638 1.608 1.00 0.00 H new ATOM 0 HA GLU A 14 1.995 8.248 2.126 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.132 10.617 3.803 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.014 9.264 4.483 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.999 10.791 2.032 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.430 11.259 3.665 1.00 0.00 H new ATOM 219 N VAL A 15 -1.016 8.588 3.414 1.00 0.00 N ATOM 220 CA VAL A 15 -2.119 7.861 4.019 1.00 0.00 C ATOM 221 C VAL A 15 -2.595 6.772 3.054 1.00 0.00 C ATOM 222 O VAL A 15 -2.718 5.609 3.436 1.00 0.00 O ATOM 223 CB VAL A 15 -3.231 8.832 4.420 1.00 0.00 C ATOM 224 CG1 VAL A 15 -4.528 8.084 4.728 1.00 0.00 C ATOM 225 CG2 VAL A 15 -2.801 9.697 5.606 1.00 0.00 C ATOM 0 H VAL A 15 -1.211 9.569 3.214 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.794 7.367 4.934 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.420 9.493 3.574 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.302 8.798 5.010 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.848 7.532 3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.360 7.387 5.549 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.609 10.379 5.871 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.571 9.058 6.458 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.916 10.272 5.335 1.00 0.00 H new ATOM 235 N LEU A 16 -2.851 7.189 1.823 1.00 0.00 N ATOM 236 CA LEU A 16 -3.311 6.264 0.801 1.00 0.00 C ATOM 237 C LEU A 16 -2.371 5.059 0.748 1.00 0.00 C ATOM 238 O LEU A 16 -2.808 3.936 0.505 1.00 0.00 O ATOM 239 CB LEU A 16 -3.465 6.982 -0.541 1.00 0.00 C ATOM 240 CG LEU A 16 -4.832 7.615 -0.812 1.00 0.00 C ATOM 241 CD1 LEU A 16 -4.791 8.495 -2.062 1.00 0.00 C ATOM 242 CD2 LEU A 16 -5.923 6.546 -0.899 1.00 0.00 C ATOM 0 H LEU A 16 -2.749 8.154 1.510 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.302 5.885 1.050 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.707 7.763 -0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.253 6.269 -1.338 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.081 8.262 0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.775 8.932 -2.232 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.059 9.291 -1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.510 7.890 -2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.884 7.022 -1.092 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.691 5.855 -1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.972 5.999 0.042 1.00 0.00 H new ATOM 253 N GLU A 17 -1.095 5.333 0.981 1.00 0.00 N ATOM 254 CA GLU A 17 -0.089 4.285 0.965 1.00 0.00 C ATOM 255 C GLU A 17 -0.542 3.101 1.822 1.00 0.00 C ATOM 256 O GLU A 17 -0.410 1.948 1.413 1.00 0.00 O ATOM 257 CB GLU A 17 1.265 4.817 1.436 1.00 0.00 C ATOM 258 CG GLU A 17 2.374 4.445 0.449 1.00 0.00 C ATOM 259 CD GLU A 17 3.609 3.919 1.185 1.00 0.00 C ATOM 260 OE1 GLU A 17 4.043 4.610 2.132 1.00 0.00 O ATOM 261 OE2 GLU A 17 4.090 2.837 0.785 1.00 0.00 O ATOM 0 H GLU A 17 -0.735 6.266 1.182 1.00 0.00 H new ATOM 0 HA GLU A 17 0.031 3.940 -0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.217 5.901 1.543 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.497 4.410 2.420 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.009 3.687 -0.245 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.645 5.318 -0.145 1.00 0.00 H new HETATM 266 N NLE A 18 -1.065 3.426 2.995 1.00 0.00 N HETATM 267 CA NLE A 18 -1.537 2.404 3.913 1.00 0.00 C HETATM 268 C NLE A 18 -3.033 2.146 3.723 1.00 0.00 C HETATM 269 O NLE A 18 -3.761 3.017 3.252 1.00 0.00 O HETATM 270 CB NLE A 18 -1.267 2.845 5.362 1.00 0.00 C HETATM 271 CG NLE A 18 0.229 3.168 5.528 1.00 0.00 C HETATM 272 CD NLE A 18 0.401 4.679 5.761 1.00 0.00 C HETATM 273 CE NLE A 18 1.552 4.914 6.756 1.00 0.00 C HETATM 0 HG3 NLE A 18 0.642 2.610 6.368 1.00 0.00 H new HETATM 0 HG2 NLE A 18 0.780 2.861 4.639 1.00 0.00 H new HETATM 0 HE3 NLE A 18 1.321 4.424 7.702 1.00 0.00 H new HETATM 0 HE2 NLE A 18 2.475 4.501 6.349 1.00 0.00 H new HETATM 0 HE1 NLE A 18 1.676 5.984 6.923 1.00 0.00 H new HETATM 0 HD3 NLE A 18 0.613 5.182 4.817 1.00 0.00 H new HETATM 0 HD2 NLE A 18 -0.524 5.106 6.150 1.00 0.00 H new HETATM 0 HB3 NLE A 18 -1.869 3.721 5.605 1.00 0.00 H new HETATM 0 HB2 NLE A 18 -1.559 2.055 6.054 1.00 0.00 H new HETATM 0 HA NLE A 18 -1.000 1.479 3.704 1.00 0.00 H new ATOM 285 N ALA A 19 -3.445 0.944 4.099 1.00 0.00 N ATOM 286 CA ALA A 19 -4.842 0.561 3.976 1.00 0.00 C ATOM 287 C ALA A 19 -5.108 0.075 2.550 1.00 0.00 C ATOM 288 O ALA A 19 -6.202 -0.400 2.247 1.00 0.00 O ATOM 289 CB ALA A 19 -5.732 1.742 4.366 1.00 0.00 C ATOM 0 H ALA A 19 -2.837 0.223 4.488 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.077 -0.260 4.654 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.779 1.454 4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.524 2.029 5.397 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.528 2.585 3.706 1.00 0.00 H new ATOM 295 N ARG A 20 -4.091 0.210 1.713 1.00 0.00 N ATOM 296 CA ARG A 20 -4.202 -0.210 0.326 1.00 0.00 C ATOM 297 C ARG A 20 -3.288 -1.407 0.059 1.00 0.00 C ATOM 298 O ARG A 20 -3.432 -2.088 -0.956 1.00 0.00 O ATOM 299 CB ARG A 20 -3.829 0.930 -0.625 1.00 0.00 C ATOM 300 CG ARG A 20 -4.960 1.956 -0.722 1.00 0.00 C ATOM 301 CD ARG A 20 -4.877 2.743 -2.032 1.00 0.00 C ATOM 302 NE ARG A 20 -6.116 2.550 -2.818 1.00 0.00 N ATOM 303 CZ ARG A 20 -6.327 3.081 -4.030 1.00 0.00 C ATOM 304 NH1 ARG A 20 -5.383 3.840 -4.603 1.00 0.00 N ATOM 305 NH2 ARG A 20 -7.482 2.852 -4.670 1.00 0.00 N ATOM 0 H ARG A 20 -3.186 0.604 1.968 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.239 -0.494 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.920 1.418 -0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.613 0.527 -1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.922 1.448 -0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.906 2.643 0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.732 3.802 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.014 2.412 -2.610 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.856 1.977 -2.412 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.503 4.014 -4.117 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.544 4.244 -5.526 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.200 2.274 -4.234 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.643 3.256 -5.593 1.00 0.00 H new ATOM 316 N ALA A 21 -2.368 -1.627 0.986 1.00 0.00 N ATOM 317 CA ALA A 21 -1.431 -2.731 0.863 1.00 0.00 C ATOM 318 C ALA A 21 -1.970 -3.940 1.630 1.00 0.00 C ATOM 319 O ALA A 21 -1.628 -5.079 1.320 1.00 0.00 O ATOM 320 CB ALA A 21 -0.053 -2.290 1.364 1.00 0.00 C ATOM 0 H ALA A 21 -2.251 -1.060 1.826 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.320 -3.025 -0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.650 -3.118 1.272 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.298 -1.448 0.768 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.125 -1.990 2.409 1.00 0.00 H new ATOM 326 N GLU A 22 -2.804 -3.650 2.618 1.00 0.00 N ATOM 327 CA GLU A 22 -3.394 -4.698 3.432 1.00 0.00 C ATOM 328 C GLU A 22 -4.315 -5.576 2.582 1.00 0.00 C ATOM 329 O GLU A 22 -4.346 -6.794 2.749 1.00 0.00 O ATOM 330 CB GLU A 22 -4.148 -4.108 4.626 1.00 0.00 C ATOM 331 CG GLU A 22 -5.496 -3.530 4.191 1.00 0.00 C ATOM 332 CD GLU A 22 -6.202 -2.844 5.362 1.00 0.00 C ATOM 333 OE1 GLU A 22 -5.564 -1.954 5.966 1.00 0.00 O ATOM 334 OE2 GLU A 22 -7.362 -3.224 5.627 1.00 0.00 O ATOM 0 H GLU A 22 -3.085 -2.703 2.873 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.590 -5.321 3.824 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.305 -4.880 5.379 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.546 -3.327 5.091 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.345 -2.814 3.383 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.127 -4.327 3.797 1.00 0.00 H new ATOM 339 N GLN A 23 -5.042 -4.922 1.687 1.00 0.00 N ATOM 340 CA GLN A 23 -5.961 -5.628 0.811 1.00 0.00 C ATOM 341 C GLN A 23 -5.392 -5.700 -0.608 1.00 0.00 C ATOM 342 O GLN A 23 -6.141 -5.694 -1.583 1.00 0.00 O ATOM 343 CB GLN A 23 -7.340 -4.966 0.814 1.00 0.00 C ATOM 344 CG GLN A 23 -7.279 -3.568 0.193 1.00 0.00 C ATOM 345 CD GLN A 23 -8.159 -2.586 0.968 1.00 0.00 C ATOM 346 OE1 GLN A 23 -8.977 -1.872 0.411 1.00 0.00 O ATOM 347 NE2 GLN A 23 -7.946 -2.588 2.280 1.00 0.00 N ATOM 0 H GLN A 23 -5.013 -3.912 1.550 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.081 -6.644 1.187 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.045 -5.584 0.258 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.712 -4.898 1.836 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.248 -3.213 0.188 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.606 -3.613 -0.846 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -7.246 -3.211 2.682 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.483 -1.966 2.885 1.00 0.00 H new ATOM 354 N LEU A 24 -4.070 -5.767 -0.678 1.00 0.00 N ATOM 355 CA LEU A 24 -3.391 -5.842 -1.961 1.00 0.00 C ATOM 356 C LEU A 24 -1.880 -5.912 -1.729 1.00 0.00 C ATOM 357 O LEU A 24 -1.106 -5.311 -2.474 1.00 0.00 O ATOM 358 CB LEU A 24 -3.823 -4.683 -2.862 1.00 0.00 C ATOM 359 CG LEU A 24 -4.071 -5.032 -4.330 1.00 0.00 C ATOM 360 CD1 LEU A 24 -5.243 -6.006 -4.471 1.00 0.00 C ATOM 361 CD2 LEU A 24 -4.273 -3.769 -5.168 1.00 0.00 C ATOM 0 H LEU A 24 -3.451 -5.771 0.133 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.674 -6.751 -2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.736 -4.251 -2.452 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.057 -3.909 -2.817 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.184 -5.535 -4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.399 -6.238 -5.525 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.021 -6.924 -3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.145 -5.551 -4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.447 -4.046 -6.208 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.133 -3.216 -4.791 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.383 -3.143 -5.104 1.00 0.00 H new ATOM 372 N ALA A 25 -1.506 -6.650 -0.696 1.00 0.00 N ATOM 373 CA ALA A 25 -0.101 -6.806 -0.357 1.00 0.00 C ATOM 374 C ALA A 25 0.027 -7.731 0.855 1.00 0.00 C ATOM 375 O ALA A 25 0.589 -7.344 1.878 1.00 0.00 O ATOM 376 CB ALA A 25 0.521 -5.430 -0.109 1.00 0.00 C ATOM 0 H ALA A 25 -2.151 -7.147 -0.082 1.00 0.00 H new ATOM 0 HA ALA A 25 0.444 -7.266 -1.182 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.574 -5.547 0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.430 -4.822 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.002 -4.939 0.714 1.00 0.00 H new ATOM 382 N GLN A 26 -0.502 -8.936 0.698 1.00 0.00 N ATOM 383 CA GLN A 26 -0.454 -9.919 1.768 1.00 0.00 C ATOM 384 C GLN A 26 -0.935 -11.279 1.260 1.00 0.00 C ATOM 385 O GLN A 26 -0.343 -12.309 1.577 1.00 0.00 O ATOM 386 CB GLN A 26 -1.279 -9.460 2.973 1.00 0.00 C ATOM 387 CG GLN A 26 -0.371 -9.058 4.137 1.00 0.00 C ATOM 388 CD GLN A 26 0.627 -10.171 4.464 1.00 0.00 C ATOM 389 OE1 GLN A 26 0.267 -11.315 4.693 1.00 0.00 O ATOM 390 NE2 GLN A 26 1.896 -9.774 4.473 1.00 0.00 N ATOM 0 H GLN A 26 -0.966 -9.254 -0.153 1.00 0.00 H new ATOM 0 HA GLN A 26 0.581 -10.020 2.096 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.907 -8.616 2.688 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.947 -10.262 3.288 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.167 -8.145 3.884 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.977 -8.838 5.016 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.127 -8.801 4.272 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.638 -10.442 4.680 1.00 0.00 H new ATOM 397 N GLN A 27 -2.006 -11.239 0.479 1.00 0.00 N ATOM 398 CA GLN A 27 -2.573 -12.456 -0.075 1.00 0.00 C ATOM 399 C GLN A 27 -2.280 -12.542 -1.575 1.00 0.00 C ATOM 400 O GLN A 27 -2.633 -13.526 -2.224 1.00 0.00 O ATOM 401 CB GLN A 27 -4.077 -12.532 0.195 1.00 0.00 C ATOM 402 CG GLN A 27 -4.594 -13.962 0.021 1.00 0.00 C ATOM 403 CD GLN A 27 -4.635 -14.696 1.363 1.00 0.00 C ATOM 404 OE1 GLN A 27 -4.943 -14.131 2.400 1.00 0.00 O ATOM 405 NE2 GLN A 27 -4.310 -15.984 1.285 1.00 0.00 N ATOM 0 H GLN A 27 -2.495 -10.383 0.218 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.105 -13.309 0.417 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.286 -12.187 1.207 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.606 -11.865 -0.485 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.592 -13.941 -0.417 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.952 -14.503 -0.674 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.062 -16.394 0.384 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.309 -16.561 2.126 1.00 0.00 H new ATOM 412 N GLU A 28 -1.638 -11.501 -2.081 1.00 0.00 N ATOM 413 CA GLU A 28 -1.294 -11.446 -3.491 1.00 0.00 C ATOM 414 C GLU A 28 0.033 -12.164 -3.742 1.00 0.00 C ATOM 415 O GLU A 28 0.267 -12.682 -4.834 1.00 0.00 O ATOM 416 CB GLU A 28 -1.236 -9.999 -3.987 1.00 0.00 C ATOM 417 CG GLU A 28 -2.471 -9.658 -4.825 1.00 0.00 C ATOM 418 CD GLU A 28 -2.611 -10.615 -6.010 1.00 0.00 C ATOM 419 OE1 GLU A 28 -2.507 -10.186 -7.168 1.00 0.00 O ATOM 0 H GLU A 28 -1.346 -10.687 -1.539 1.00 0.00 H new ATOM 0 HA GLU A 28 -2.075 -11.957 -4.054 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.171 -9.321 -3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.335 -9.850 -4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.364 -9.712 -4.202 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.397 -8.633 -5.188 1.00 0.00 H new ATOM 426 N HIS A 29 0.868 -12.173 -2.714 1.00 0.00 N ATOM 427 CA HIS A 29 2.167 -12.819 -2.809 1.00 0.00 C ATOM 428 C HIS A 29 1.981 -14.337 -2.857 1.00 0.00 C ATOM 429 O HIS A 29 2.649 -15.023 -3.630 1.00 0.00 O ATOM 430 CB HIS A 29 3.082 -12.371 -1.668 1.00 0.00 C ATOM 431 CG HIS A 29 2.845 -13.101 -0.368 1.00 0.00 C ATOM 432 ND1 HIS A 29 1.611 -13.140 0.257 1.00 0.00 N ATOM 433 CD2 HIS A 29 3.698 -13.819 0.419 1.00 0.00 C ATOM 434 CE1 HIS A 29 1.727 -13.852 1.368 1.00 0.00 C ATOM 435 NE2 HIS A 29 3.021 -14.272 1.466 1.00 0.00 N ATOM 0 H HIS A 29 0.671 -11.743 -1.810 1.00 0.00 H new ATOM 0 HA HIS A 29 2.661 -12.517 -3.733 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.119 -12.515 -1.970 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.944 -11.302 -1.503 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.757 -12.696 -0.081 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.746 -13.989 0.223 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.936 -14.063 2.072 1.00 0.00 H new ATOM 443 N SER A 30 1.071 -14.817 -2.024 1.00 0.00 N ATOM 444 CA SER A 30 0.789 -16.242 -1.963 1.00 0.00 C ATOM 445 C SER A 30 -0.041 -16.663 -3.176 1.00 0.00 C ATOM 446 O SER A 30 -0.368 -17.840 -3.331 1.00 0.00 O ATOM 447 CB SER A 30 0.058 -16.604 -0.669 1.00 0.00 C ATOM 448 OG SER A 30 0.851 -17.429 0.180 1.00 0.00 O ATOM 0 H SER A 30 0.519 -14.245 -1.385 1.00 0.00 H new ATOM 0 HA SER A 30 1.737 -16.779 -1.975 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.212 -15.691 -0.138 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.872 -17.120 -0.910 1.00 0.00 H new ATOM 0 HG SER A 30 0.349 -17.636 0.996 1.00 0.00 H new ATOM 453 N LYS A 31 -0.358 -15.681 -4.008 1.00 0.00 N ATOM 454 CA LYS A 31 -1.143 -15.936 -5.203 1.00 0.00 C ATOM 455 C LYS A 31 -0.204 -16.277 -6.362 1.00 0.00 C ATOM 456 O LYS A 31 -0.513 -17.138 -7.183 1.00 0.00 O ATOM 457 CB LYS A 31 -2.075 -14.758 -5.493 1.00 0.00 C ATOM 458 CG LYS A 31 -2.605 -14.818 -6.928 1.00 0.00 C ATOM 459 CD LYS A 31 -1.843 -13.850 -7.834 1.00 0.00 C ATOM 460 CE LYS A 31 -1.861 -12.432 -7.261 1.00 0.00 C ATOM 461 NZ LYS A 31 -3.139 -12.172 -6.559 1.00 0.00 N ATOM 0 H LYS A 31 -0.085 -14.707 -3.877 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.793 -16.798 -5.055 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.910 -14.769 -4.792 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.541 -13.820 -5.338 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.510 -15.833 -7.313 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.667 -14.572 -6.938 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.813 -14.187 -7.947 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.289 -13.850 -8.828 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.027 -12.302 -6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.726 -11.707 -8.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.448 -11.198 -6.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.863 -12.838 -6.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.005 -12.298 -5.535 1.00 0.00 H new ATOM 473 N ARG A 32 0.925 -15.583 -6.392 1.00 0.00 N ATOM 474 CA ARG A 32 1.910 -15.801 -7.436 1.00 0.00 C ATOM 475 C ARG A 32 2.944 -16.834 -6.983 1.00 0.00 C ATOM 476 O ARG A 32 3.491 -17.571 -7.802 1.00 0.00 O ATOM 477 CB ARG A 32 2.627 -14.498 -7.799 1.00 0.00 C ATOM 478 CG ARG A 32 3.164 -13.801 -6.547 1.00 0.00 C ATOM 479 CD ARG A 32 4.191 -12.728 -6.915 1.00 0.00 C ATOM 480 NE ARG A 32 3.613 -11.382 -6.704 1.00 0.00 N ATOM 481 CZ ARG A 32 4.343 -10.270 -6.535 1.00 0.00 C ATOM 482 NH1 ARG A 32 5.680 -10.338 -6.552 1.00 0.00 N ATOM 483 NH2 ARG A 32 3.733 -9.091 -6.350 1.00 0.00 N ATOM 0 H ARG A 32 1.179 -14.869 -5.709 1.00 0.00 H new ATOM 0 HA ARG A 32 1.383 -16.170 -8.316 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.449 -14.709 -8.483 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.939 -13.834 -8.323 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.340 -13.347 -5.997 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.622 -14.536 -5.885 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.088 -12.847 -6.307 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.494 -12.844 -7.956 1.00 0.00 H new ATOM 0 HE ARG A 32 2.597 -11.295 -6.686 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.143 -11.236 -6.694 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.235 -9.492 -6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.714 -9.040 -6.338 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.287 -8.245 -6.221 1.00 0.00 H new ATOM 494 N LYS A 33 3.181 -16.855 -5.679 1.00 0.00 N ATOM 495 CA LYS A 33 4.140 -17.784 -5.107 1.00 0.00 C ATOM 496 C LYS A 33 5.504 -17.575 -5.768 1.00 0.00 C ATOM 497 O LYS A 33 6.073 -18.508 -6.332 1.00 0.00 O ATOM 498 CB LYS A 33 3.620 -19.220 -5.210 1.00 0.00 C ATOM 499 CG LYS A 33 2.759 -19.580 -3.997 1.00 0.00 C ATOM 500 CD LYS A 33 3.074 -20.992 -3.501 1.00 0.00 C ATOM 501 CE LYS A 33 2.288 -22.039 -4.291 1.00 0.00 C ATOM 502 NZ LYS A 33 1.152 -22.548 -3.491 1.00 0.00 N ATOM 0 H LYS A 33 2.725 -16.243 -5.002 1.00 0.00 H new ATOM 0 HA LYS A 33 4.269 -17.591 -4.042 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.035 -19.334 -6.122 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.460 -19.911 -5.282 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.934 -18.862 -3.196 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.704 -19.511 -4.262 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.142 -21.185 -3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.830 -21.072 -2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.920 -21.602 -5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.945 -22.864 -4.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.629 -23.258 -4.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.510 -22.984 -2.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.517 -21.761 -3.250 1.00 0.00 H new ATOM 512 N LEU A 34 5.988 -16.345 -5.676 1.00 0.00 N ATOM 513 CA LEU A 34 7.273 -16.002 -6.258 1.00 0.00 C ATOM 514 C LEU A 34 8.389 -16.386 -5.283 1.00 0.00 C ATOM 515 O LEU A 34 9.248 -17.204 -5.607 1.00 0.00 O ATOM 516 CB LEU A 34 7.299 -14.530 -6.672 1.00 0.00 C ATOM 517 CG LEU A 34 8.551 -14.063 -7.417 1.00 0.00 C ATOM 518 CD1 LEU A 34 8.690 -14.782 -8.761 1.00 0.00 C ATOM 519 CD2 LEU A 34 8.559 -12.542 -7.577 1.00 0.00 C ATOM 0 H LEU A 34 5.513 -15.574 -5.207 1.00 0.00 H new ATOM 0 HA LEU A 34 7.439 -16.569 -7.174 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.432 -14.336 -7.303 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.185 -13.919 -5.776 1.00 0.00 H new ATOM 0 HG LEU A 34 9.423 -14.328 -6.819 1.00 0.00 H new ATOM 0 HD11 LEU A 34 9.588 -14.432 -9.270 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.764 -15.856 -8.593 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.817 -14.571 -9.379 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.460 -12.237 -8.110 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.680 -12.231 -8.142 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.543 -12.073 -6.593 1.00 0.00 H new HETATM 530 N NLE A 35 8.338 -15.777 -4.107 1.00 0.00 N HETATM 531 CA NLE A 35 9.333 -16.045 -3.083 1.00 0.00 C HETATM 532 C NLE A 35 8.668 -16.411 -1.754 1.00 0.00 C HETATM 533 O NLE A 35 8.916 -15.768 -0.736 1.00 0.00 O HETATM 534 CB NLE A 35 10.227 -14.807 -2.891 1.00 0.00 C HETATM 535 CG NLE A 35 11.667 -15.258 -2.588 1.00 0.00 C HETATM 536 CD NLE A 35 12.118 -14.656 -1.245 1.00 0.00 C HETATM 537 CE NLE A 35 13.251 -15.514 -0.656 1.00 0.00 C HETATM 0 HG3 NLE A 35 11.718 -16.346 -2.547 1.00 0.00 H new HETATM 0 HG2 NLE A 35 12.336 -14.937 -3.386 1.00 0.00 H new HETATM 0 HE3 NLE A 35 12.892 -16.531 -0.497 1.00 0.00 H new HETATM 0 HE2 NLE A 35 14.093 -15.530 -1.348 1.00 0.00 H new HETATM 0 HE1 NLE A 35 13.572 -15.089 0.295 1.00 0.00 H new HETATM 0 HD3 NLE A 35 12.460 -13.631 -1.390 1.00 0.00 H new HETATM 0 HD2 NLE A 35 11.278 -14.617 -0.551 1.00 0.00 H new HETATM 0 HB3 NLE A 35 10.209 -14.189 -3.789 1.00 0.00 H new HETATM 0 HB2 NLE A 35 9.847 -14.193 -2.074 1.00 0.00 H new HETATM 0 HA NLE A 35 9.940 -16.890 -3.408 1.00 0.00 H new HETATM 0 H NLE A 35 7.345 -15.847 -3.884 1.00 0.00 H new ATOM 549 N GLU A 36 7.836 -17.440 -1.809 1.00 0.00 N ATOM 550 CA GLU A 36 7.133 -17.897 -0.622 1.00 0.00 C ATOM 551 C GLU A 36 7.815 -19.140 -0.048 1.00 0.00 C ATOM 552 O GLU A 36 8.300 -19.121 1.082 1.00 0.00 O ATOM 553 CB GLU A 36 5.660 -18.173 -0.929 1.00 0.00 C ATOM 554 CG GLU A 36 4.756 -17.614 0.171 1.00 0.00 C ATOM 555 CD GLU A 36 4.416 -18.692 1.202 1.00 0.00 C ATOM 556 OE1 GLU A 36 3.790 -19.693 0.790 1.00 0.00 O ATOM 557 OE2 GLU A 36 4.789 -18.492 2.377 1.00 0.00 O ATOM 0 H GLU A 36 7.633 -17.970 -2.656 1.00 0.00 H new ATOM 0 HA GLU A 36 7.172 -17.106 0.127 1.00 0.00 H new ATOM 0 HB2 GLU A 36 5.394 -17.724 -1.886 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.500 -19.247 -1.025 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.252 -16.778 0.664 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.838 -17.225 -0.270 1.00 0.00 H new ATOM 562 N ILE A 37 7.832 -20.193 -0.853 1.00 0.00 N ATOM 563 CA ILE A 37 8.447 -21.443 -0.439 1.00 0.00 C ATOM 564 C ILE A 37 9.940 -21.216 -0.198 1.00 0.00 C ATOM 565 O ILE A 37 10.520 -20.266 -0.722 1.00 0.00 O ATOM 566 CB ILE A 37 8.148 -22.549 -1.453 1.00 0.00 C ATOM 567 CG1 ILE A 37 8.293 -23.931 -0.816 1.00 0.00 C ATOM 568 CG2 ILE A 37 9.019 -22.398 -2.701 1.00 0.00 C ATOM 569 CD1 ILE A 37 7.266 -24.910 -1.386 1.00 0.00 C ATOM 0 H ILE A 37 7.429 -20.206 -1.790 1.00 0.00 H new ATOM 0 HA ILE A 37 8.020 -21.784 0.504 1.00 0.00 H new ATOM 0 HB ILE A 37 7.110 -22.449 -1.771 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.299 -24.312 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.165 -23.853 0.264 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.787 -23.197 -3.406 1.00 0.00 H new ATOM 0 HG22 ILE A 37 8.821 -21.433 -3.168 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.071 -22.457 -2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.392 -25.885 -0.915 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.260 -24.539 -1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 37 7.412 -25.005 -2.462 1.00 0.00 H new ATOM 580 N ILE A 38 10.522 -22.106 0.594 1.00 0.00 N ATOM 581 CA ILE A 38 11.937 -22.014 0.909 1.00 0.00 C ATOM 582 C ILE A 38 12.748 -22.055 -0.387 1.00 0.00 C ATOM 583 O ILE A 38 13.519 -21.140 -0.670 1.00 0.00 O ATOM 584 CB ILE A 38 12.332 -23.096 1.917 1.00 0.00 C ATOM 585 CG1 ILE A 38 11.727 -24.449 1.533 1.00 0.00 C ATOM 586 CG2 ILE A 38 11.955 -22.683 3.341 1.00 0.00 C ATOM 587 CD1 ILE A 38 12.681 -25.593 1.879 1.00 0.00 C ATOM 0 H ILE A 38 10.039 -22.894 1.026 1.00 0.00 H new ATOM 0 HA ILE A 38 12.159 -21.063 1.393 1.00 0.00 H new ATOM 0 HB ILE A 38 13.416 -23.208 1.891 1.00 0.00 H new ATOM 0 HG12 ILE A 38 10.780 -24.590 2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 38 11.508 -24.464 0.465 1.00 0.00 H new ATOM 0 HG21 ILE A 38 12.247 -23.469 4.037 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.471 -21.759 3.601 1.00 0.00 H new ATOM 0 HG23 ILE A 38 10.878 -22.526 3.401 1.00 0.00 H new ATOM 0 HD11 ILE A 38 12.228 -26.543 1.596 1.00 0.00 H new ATOM 0 HD12 ILE A 38 13.618 -25.462 1.337 1.00 0.00 H new ATOM 0 HD13 ILE A 38 12.879 -25.590 2.951 1.00 0.00 H new TER 598 ILE A 38