USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 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 28 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 31 SER OG : rot -56:sc= 0.192 USER MOD Set 2.1: A 7 GLN : amide:sc= -1.75 K(o=-7.7,f=-8.4!) USER MOD Set 2.2: A 9 HIS : no HE2:sc= -5.96 K(o=-7.7,f=-6.9!) USER MOD Single : A 1 ALA N :NH3+ -115:sc= 0.0645 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 MET CE :methyl -113:sc= -0.567 (180deg=-1.9) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -21:sc= 0.467 USER MOD Single : A 18 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-3.2!) USER MOD Single : A 19 ASN : amide:sc= -0.232 K(o=-0.23,f=-2.3!) USER MOD Single : A 23 GLN : amide:sc= -0.0602 X(o=-0.06,f=-0.32) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -1.2 K(o=-1.2,f=-2.6) USER MOD Single : A 30 SER OG : rot -56:sc= 0.0184 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 162:sc= 1.22 (180deg=0.956) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -21.186 27.728 9.516 1.00 0.00 N ATOM 2 CA ALA A 1 -21.384 26.573 10.430 1.00 0.00 C ATOM 3 C ALA A 1 -22.852 26.170 10.493 1.00 0.00 C ATOM 4 O ALA A 1 -23.739 26.966 10.183 1.00 0.00 O ATOM 5 CB ALA A 1 -20.866 26.907 11.822 1.00 0.00 C ATOM 0 H1 ALA A 1 -20.609 27.432 8.703 1.00 0.00 H new ATOM 0 H2 ALA A 1 -22.110 28.067 9.180 1.00 0.00 H new ATOM 0 H3 ALA A 1 -20.700 28.494 10.025 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.819 25.728 10.037 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -21.017 26.052 12.481 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.803 27.140 11.768 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -21.407 27.768 12.215 1.00 0.00 H new ATOM 13 N ILE A 2 -23.103 24.928 10.895 1.00 0.00 N ATOM 14 CA ILE A 2 -24.465 24.419 10.996 1.00 0.00 C ATOM 15 C ILE A 2 -24.881 24.256 12.454 1.00 0.00 C ATOM 16 O ILE A 2 -24.037 24.126 13.340 1.00 0.00 O ATOM 17 CB ILE A 2 -24.614 23.065 10.277 1.00 0.00 C ATOM 18 CG1 ILE A 2 -23.999 23.134 8.880 1.00 0.00 C ATOM 19 CG2 ILE A 2 -26.081 22.667 10.198 1.00 0.00 C ATOM 20 CD1 ILE A 2 -22.566 22.646 8.825 1.00 0.00 C ATOM 0 H ILE A 2 -22.381 24.256 11.156 1.00 0.00 H new ATOM 0 HA ILE A 2 -25.114 25.150 10.514 1.00 0.00 H new ATOM 0 HB ILE A 2 -24.082 22.305 10.849 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -24.604 22.539 8.196 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -24.037 24.164 8.525 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -26.171 21.708 9.687 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -26.490 22.582 11.205 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -26.635 23.426 9.645 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -22.194 22.724 7.803 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -21.948 23.257 9.483 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -22.523 21.606 9.149 1.00 0.00 H new ATOM 32 N GLY A 3 -26.188 24.263 12.694 1.00 0.00 N ATOM 33 CA GLY A 3 -26.694 24.113 14.045 1.00 0.00 C ATOM 34 C GLY A 3 -26.319 22.779 14.661 1.00 0.00 C ATOM 35 O GLY A 3 -25.492 22.718 15.570 1.00 0.00 O ATOM 0 H GLY A 3 -26.905 24.370 11.977 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -26.305 24.919 14.667 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -27.779 24.213 14.036 1.00 0.00 H new ATOM 39 N ASN A 4 -26.929 21.709 14.164 1.00 0.00 N ATOM 40 CA ASN A 4 -26.656 20.368 14.668 1.00 0.00 C ATOM 41 C ASN A 4 -26.252 19.430 13.536 1.00 0.00 C ATOM 42 O ASN A 4 -25.412 18.547 13.717 1.00 0.00 O ATOM 43 CB ASN A 4 -27.884 19.814 15.393 1.00 0.00 C ATOM 44 CG ASN A 4 -27.872 20.129 16.877 1.00 0.00 C ATOM 45 OD1 ASN A 4 -27.357 19.355 17.683 1.00 0.00 O ATOM 46 ND2 ASN A 4 -28.441 21.272 17.243 1.00 0.00 N ATOM 0 H ASN A 4 -27.617 21.744 13.412 1.00 0.00 H new ATOM 0 HA ASN A 4 -25.826 20.434 15.371 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -28.786 20.230 14.944 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -27.928 18.734 15.254 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -28.463 21.538 18.227 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -28.856 21.883 16.540 1.00 0.00 H new ATOM 53 N MET A 5 -26.862 19.622 12.369 1.00 0.00 N ATOM 54 CA MET A 5 -26.580 18.798 11.202 1.00 0.00 C ATOM 55 C MET A 5 -25.078 18.594 11.009 1.00 0.00 C ATOM 56 O MET A 5 -24.378 19.484 10.525 1.00 0.00 O ATOM 57 CB MET A 5 -27.188 19.438 9.955 1.00 0.00 C ATOM 58 CG MET A 5 -27.953 18.459 9.082 1.00 0.00 C ATOM 59 SD MET A 5 -26.873 17.292 8.233 1.00 0.00 S ATOM 60 CE MET A 5 -26.898 15.913 9.378 1.00 0.00 C ATOM 0 H MET A 5 -27.560 20.348 12.208 1.00 0.00 H new ATOM 0 HA MET A 5 -27.030 17.819 11.364 1.00 0.00 H new ATOM 0 HB2 MET A 5 -27.859 20.242 10.259 1.00 0.00 H new ATOM 0 HB3 MET A 5 -26.392 19.893 9.365 1.00 0.00 H new ATOM 0 HG2 MET A 5 -28.664 17.908 9.698 1.00 0.00 H new ATOM 0 HG3 MET A 5 -28.533 19.013 8.344 1.00 0.00 H new ATOM 0 HE1 MET A 5 -25.910 15.790 9.821 1.00 0.00 H new ATOM 0 HE2 MET A 5 -27.627 16.107 10.165 1.00 0.00 H new ATOM 0 HE3 MET A 5 -27.172 15.003 8.845 1.00 0.00 H new ATOM 70 N GLU A 6 -24.593 17.415 11.386 1.00 0.00 N ATOM 71 CA GLU A 6 -23.179 17.091 11.252 1.00 0.00 C ATOM 72 C GLU A 6 -22.969 15.579 11.245 1.00 0.00 C ATOM 73 O GLU A 6 -22.245 15.046 10.403 1.00 0.00 O ATOM 74 CB GLU A 6 -22.377 17.728 12.391 1.00 0.00 C ATOM 75 CG GLU A 6 -21.262 18.642 11.911 1.00 0.00 C ATOM 76 CD GLU A 6 -21.138 19.899 12.746 1.00 0.00 C ATOM 77 OE1 GLU A 6 -20.909 19.781 13.970 1.00 0.00 O ATOM 78 OE2 GLU A 6 -21.270 21.005 12.180 1.00 0.00 O ATOM 0 H GLU A 6 -25.160 16.668 11.787 1.00 0.00 H new ATOM 0 HA GLU A 6 -22.825 17.493 10.303 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -23.054 18.298 13.027 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -21.948 16.939 13.008 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.317 18.100 11.936 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.445 18.917 10.872 1.00 0.00 H new ATOM 85 N GLN A 7 -23.611 14.895 12.187 1.00 0.00 N ATOM 86 CA GLN A 7 -23.498 13.446 12.290 1.00 0.00 C ATOM 87 C GLN A 7 -24.468 12.756 11.333 1.00 0.00 C ATOM 88 O GLN A 7 -25.493 13.327 10.957 1.00 0.00 O ATOM 89 CB GLN A 7 -23.768 12.996 13.729 1.00 0.00 C ATOM 90 CG GLN A 7 -22.633 12.192 14.340 1.00 0.00 C ATOM 91 CD GLN A 7 -23.088 10.849 14.878 1.00 0.00 C ATOM 92 OE1 GLN A 7 -23.971 10.207 14.310 1.00 0.00 O ATOM 93 NE2 GLN A 7 -22.486 10.420 15.980 1.00 0.00 N ATOM 0 H GLN A 7 -24.215 15.322 12.890 1.00 0.00 H new ATOM 0 HA GLN A 7 -22.483 13.162 12.013 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -23.953 13.875 14.347 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -24.678 12.396 13.748 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -21.860 12.034 13.588 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -22.180 12.767 15.147 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -21.759 10.986 16.417 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -22.751 9.524 16.390 1.00 0.00 H new ATOM 102 N PRO A 8 -24.157 11.515 10.922 1.00 0.00 N ATOM 103 CA PRO A 8 -25.006 10.752 10.005 1.00 0.00 C ATOM 104 C PRO A 8 -26.218 10.147 10.704 1.00 0.00 C ATOM 105 O PRO A 8 -26.091 9.499 11.742 1.00 0.00 O ATOM 106 CB PRO A 8 -24.070 9.650 9.509 1.00 0.00 C ATOM 107 CG PRO A 8 -23.129 9.423 10.641 1.00 0.00 C ATOM 108 CD PRO A 8 -22.951 10.759 11.318 1.00 0.00 C ATOM 0 HA PRO A 8 -25.420 11.374 9.212 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -24.621 8.742 9.263 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -23.540 9.956 8.607 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -23.528 8.685 11.337 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -22.174 9.039 10.282 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -22.882 10.653 12.401 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -22.040 11.257 10.988 1.00 0.00 H new ATOM 116 N HIS A 9 -27.397 10.361 10.126 1.00 0.00 N ATOM 117 CA HIS A 9 -28.636 9.837 10.687 1.00 0.00 C ATOM 118 C HIS A 9 -29.836 10.296 9.865 1.00 0.00 C ATOM 119 O HIS A 9 -30.075 11.494 9.718 1.00 0.00 O ATOM 120 CB HIS A 9 -28.805 10.278 12.144 1.00 0.00 C ATOM 121 CG HIS A 9 -28.234 11.632 12.443 1.00 0.00 C ATOM 122 ND1 HIS A 9 -28.926 12.806 12.229 1.00 0.00 N ATOM 123 CD2 HIS A 9 -27.031 11.994 12.947 1.00 0.00 C ATOM 124 CE1 HIS A 9 -28.173 13.830 12.588 1.00 0.00 C ATOM 125 NE2 HIS A 9 -27.020 13.364 13.028 1.00 0.00 N ATOM 0 H HIS A 9 -27.519 10.896 9.266 1.00 0.00 H new ATOM 0 HA HIS A 9 -28.582 8.749 10.656 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -29.867 10.280 12.391 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -28.328 9.543 12.793 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -29.872 12.873 11.852 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -26.229 11.329 13.232 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -28.453 14.871 12.531 1.00 0.00 H new ATOM 134 N MET A 10 -30.580 9.326 9.333 1.00 0.00 N ATOM 135 CA MET A 10 -31.769 9.589 8.515 1.00 0.00 C ATOM 136 C MET A 10 -31.634 10.881 7.709 1.00 0.00 C ATOM 137 O MET A 10 -32.413 11.818 7.883 1.00 0.00 O ATOM 138 CB MET A 10 -33.018 9.643 9.394 1.00 0.00 C ATOM 139 CG MET A 10 -33.004 10.798 10.369 1.00 0.00 C ATOM 140 SD MET A 10 -33.119 10.270 12.091 1.00 0.00 S ATOM 141 CE MET A 10 -33.624 11.796 12.880 1.00 0.00 C ATOM 0 H MET A 10 -30.377 8.334 9.456 1.00 0.00 H new ATOM 0 HA MET A 10 -31.865 8.767 7.805 1.00 0.00 H new ATOM 0 HB2 MET A 10 -33.900 9.722 8.758 1.00 0.00 H new ATOM 0 HB3 MET A 10 -33.107 8.708 9.948 1.00 0.00 H new ATOM 0 HG2 MET A 10 -32.087 11.371 10.231 1.00 0.00 H new ATOM 0 HG3 MET A 10 -33.835 11.466 10.144 1.00 0.00 H new ATOM 0 HE1 MET A 10 -33.737 11.631 13.952 1.00 0.00 H new ATOM 0 HE2 MET A 10 -32.868 12.562 12.709 1.00 0.00 H new ATOM 0 HE3 MET A 10 -34.575 12.125 12.461 1.00 0.00 H new ATOM 151 N ASP A 11 -30.641 10.920 6.826 1.00 0.00 N ATOM 152 CA ASP A 11 -30.404 12.093 5.993 1.00 0.00 C ATOM 153 C ASP A 11 -30.991 11.897 4.600 1.00 0.00 C ATOM 154 O ASP A 11 -31.483 12.845 3.985 1.00 0.00 O ATOM 155 CB ASP A 11 -28.904 12.378 5.891 1.00 0.00 C ATOM 156 CG ASP A 11 -28.614 13.771 5.368 1.00 0.00 C ATOM 157 OD1 ASP A 11 -29.303 14.722 5.797 1.00 0.00 O ATOM 158 OD2 ASP A 11 -27.698 13.912 4.532 1.00 0.00 O ATOM 0 H ASP A 11 -29.988 10.153 6.669 1.00 0.00 H new ATOM 0 HA ASP A 11 -30.898 12.945 6.460 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -28.447 12.259 6.873 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -28.441 11.642 5.233 1.00 0.00 H new ATOM 163 N SER A 12 -30.935 10.664 4.107 1.00 0.00 N ATOM 164 CA SER A 12 -31.462 10.342 2.784 1.00 0.00 C ATOM 165 C SER A 12 -30.811 11.209 1.710 1.00 0.00 C ATOM 166 O SER A 12 -31.489 11.951 0.997 1.00 0.00 O ATOM 167 CB SER A 12 -32.982 10.524 2.758 1.00 0.00 C ATOM 168 OG SER A 12 -33.331 11.894 2.653 1.00 0.00 O ATOM 0 H SER A 12 -30.530 9.870 4.603 1.00 0.00 H new ATOM 0 HA SER A 12 -31.226 9.299 2.571 1.00 0.00 H new ATOM 0 HB2 SER A 12 -33.403 9.973 1.917 1.00 0.00 H new ATOM 0 HB3 SER A 12 -33.417 10.103 3.664 1.00 0.00 H new ATOM 0 HG SER A 12 -32.576 12.447 2.944 1.00 0.00 H new ATOM 174 N ARG A 13 -29.489 11.110 1.600 1.00 0.00 N ATOM 175 CA ARG A 13 -28.744 11.886 0.615 1.00 0.00 C ATOM 176 C ARG A 13 -27.422 11.205 0.274 1.00 0.00 C ATOM 177 O ARG A 13 -27.173 10.855 -0.880 1.00 0.00 O ATOM 178 CB ARG A 13 -28.485 13.300 1.143 1.00 0.00 C ATOM 179 CG ARG A 13 -29.480 14.331 0.638 1.00 0.00 C ATOM 180 CD ARG A 13 -29.141 14.791 -0.769 1.00 0.00 C ATOM 181 NE ARG A 13 -29.896 15.981 -1.153 1.00 0.00 N ATOM 182 CZ ARG A 13 -29.556 16.782 -2.158 1.00 0.00 C ATOM 183 NH1 ARG A 13 -28.476 16.526 -2.886 1.00 0.00 N ATOM 184 NH2 ARG A 13 -30.298 17.845 -2.442 1.00 0.00 N ATOM 0 H ARG A 13 -28.913 10.501 2.180 1.00 0.00 H new ATOM 0 HA ARG A 13 -29.343 11.949 -0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -28.514 13.283 2.232 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -27.479 13.607 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -30.484 13.906 0.651 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -29.489 15.189 1.310 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -28.074 15.002 -0.834 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -29.350 13.986 -1.474 1.00 0.00 H new ATOM 0 HE ARG A 13 -30.734 16.211 -0.618 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -27.901 15.710 -2.676 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -28.221 17.145 -3.656 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -31.130 18.048 -1.889 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -30.036 18.459 -3.213 1.00 0.00 H new ATOM 198 N ILE A 14 -26.578 11.023 1.284 1.00 0.00 N ATOM 199 CA ILE A 14 -25.282 10.390 1.093 1.00 0.00 C ATOM 200 C ILE A 14 -25.347 8.895 1.384 1.00 0.00 C ATOM 201 O ILE A 14 -25.908 8.473 2.395 1.00 0.00 O ATOM 202 CB ILE A 14 -24.200 11.020 1.994 1.00 0.00 C ATOM 203 CG1 ILE A 14 -24.420 12.528 2.132 1.00 0.00 C ATOM 204 CG2 ILE A 14 -22.813 10.732 1.437 1.00 0.00 C ATOM 205 CD1 ILE A 14 -24.270 13.283 0.829 1.00 0.00 C ATOM 0 H ILE A 14 -26.771 11.306 2.245 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.015 10.548 0.048 1.00 0.00 H new ATOM 0 HB ILE A 14 -24.276 10.573 2.985 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -25.418 12.706 2.533 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.710 12.926 2.857 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -22.060 11.183 2.084 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -22.655 9.654 1.393 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -22.729 11.152 0.435 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -24.440 14.346 1.003 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.264 13.135 0.437 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.999 12.912 0.108 1.00 0.00 H new ATOM 217 N GLY A 15 -24.763 8.100 0.493 1.00 0.00 N ATOM 218 CA GLY A 15 -24.761 6.661 0.675 1.00 0.00 C ATOM 219 C GLY A 15 -23.683 5.958 -0.128 1.00 0.00 C ATOM 220 O GLY A 15 -23.704 4.734 -0.258 1.00 0.00 O ATOM 0 H GLY A 15 -24.292 8.427 -0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.623 6.435 1.732 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.735 6.264 0.389 1.00 0.00 H new ATOM 224 N TRP A 16 -22.738 6.719 -0.670 1.00 0.00 N ATOM 225 CA TRP A 16 -21.658 6.136 -1.459 1.00 0.00 C ATOM 226 C TRP A 16 -20.971 5.023 -0.679 1.00 0.00 C ATOM 227 O TRP A 16 -20.700 3.945 -1.210 1.00 0.00 O ATOM 228 CB TRP A 16 -20.637 7.194 -1.879 1.00 0.00 C ATOM 229 CG TRP A 16 -20.126 8.020 -0.744 1.00 0.00 C ATOM 230 CD1 TRP A 16 -20.819 8.966 -0.057 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.816 7.981 -0.168 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.026 9.520 0.919 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.790 8.934 0.869 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.662 7.235 -0.427 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.656 9.157 1.647 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.537 7.459 0.346 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.541 8.412 1.372 1.00 0.00 C ATOM 0 H TRP A 16 -22.697 7.734 -0.579 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.098 5.717 -2.364 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.795 6.701 -2.366 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.092 7.852 -2.619 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -21.845 9.242 -0.250 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.312 10.248 1.573 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.649 6.498 -1.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.657 9.891 2.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.640 6.889 0.155 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.646 8.562 1.958 1.00 0.00 H new ATOM 248 N LEU A 17 -20.716 5.291 0.594 1.00 0.00 N ATOM 249 CA LEU A 17 -20.087 4.310 1.471 1.00 0.00 C ATOM 250 C LEU A 17 -21.021 3.127 1.680 1.00 0.00 C ATOM 251 O LEU A 17 -20.598 2.034 2.062 1.00 0.00 O ATOM 252 CB LEU A 17 -19.734 4.944 2.818 1.00 0.00 C ATOM 253 CG LEU A 17 -18.695 6.061 2.748 1.00 0.00 C ATOM 254 CD1 LEU A 17 -19.136 7.260 3.573 1.00 0.00 C ATOM 255 CD2 LEU A 17 -17.336 5.559 3.216 1.00 0.00 C ATOM 0 H LEU A 17 -20.935 6.180 1.044 1.00 0.00 H new ATOM 0 HA LEU A 17 -19.168 3.961 1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.645 5.342 3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -19.365 4.165 3.485 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.605 6.377 1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.381 8.043 3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -20.084 7.637 3.189 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -19.260 6.960 4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.609 6.369 3.159 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.412 5.212 4.246 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -17.013 4.736 2.578 1.00 0.00 H new ATOM 267 N HIS A 18 -22.296 3.366 1.412 1.00 0.00 N ATOM 268 CA HIS A 18 -23.330 2.363 1.542 1.00 0.00 C ATOM 269 C HIS A 18 -23.563 1.653 0.209 1.00 0.00 C ATOM 270 O HIS A 18 -24.621 1.070 -0.022 1.00 0.00 O ATOM 271 CB HIS A 18 -24.607 3.040 2.012 1.00 0.00 C ATOM 272 CG HIS A 18 -24.435 3.831 3.271 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.575 4.905 3.373 1.00 0.00 N ATOM 274 CD2 HIS A 18 -25.014 3.700 4.489 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.631 5.398 4.597 1.00 0.00 C ATOM 276 NE2 HIS A 18 -24.496 4.686 5.294 1.00 0.00 N ATOM 0 H HIS A 18 -22.640 4.272 1.095 1.00 0.00 H new ATOM 0 HA HIS A 18 -23.021 1.612 2.269 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.970 3.700 1.224 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -25.374 2.282 2.171 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.746 2.959 4.774 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -23.065 6.241 4.965 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.741 4.842 6.272 1.00 0.00 H new ATOM 285 N ASN A 19 -22.560 1.718 -0.662 1.00 0.00 N ATOM 286 CA ASN A 19 -22.632 1.097 -1.976 1.00 0.00 C ATOM 287 C ASN A 19 -21.377 0.271 -2.235 1.00 0.00 C ATOM 288 O ASN A 19 -21.456 -0.900 -2.608 1.00 0.00 O ATOM 289 CB ASN A 19 -22.777 2.174 -3.052 1.00 0.00 C ATOM 290 CG ASN A 19 -23.874 1.864 -4.048 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.447 0.773 -4.043 1.00 0.00 O ATOM 292 ND2 ASN A 19 -24.175 2.828 -4.909 1.00 0.00 N ATOM 0 H ASN A 19 -21.681 2.200 -0.476 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.500 0.439 -2.009 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -22.985 3.132 -2.575 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.831 2.281 -3.582 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -24.907 2.681 -5.604 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.674 3.716 -4.876 1.00 0.00 H new ATOM 299 N LEU A 20 -20.223 0.895 -2.029 1.00 0.00 N ATOM 300 CA LEU A 20 -18.943 0.226 -2.233 1.00 0.00 C ATOM 301 C LEU A 20 -18.658 -0.759 -1.104 1.00 0.00 C ATOM 302 O LEU A 20 -17.930 -1.735 -1.287 1.00 0.00 O ATOM 303 CB LEU A 20 -17.817 1.258 -2.324 1.00 0.00 C ATOM 304 CG LEU A 20 -17.550 2.038 -1.035 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.262 1.566 -0.378 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.491 3.533 -1.317 1.00 0.00 C ATOM 0 H LEU A 20 -20.147 1.864 -1.721 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.995 -0.330 -3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.900 0.748 -2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -18.057 1.967 -3.117 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.373 1.851 -0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.091 2.134 0.537 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -16.343 0.506 -0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.427 1.720 -1.062 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.300 4.071 -0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.689 3.738 -2.026 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -18.441 3.862 -1.738 1.00 0.00 H new ATOM 318 N GLY A 21 -19.235 -0.498 0.066 1.00 0.00 N ATOM 319 CA GLY A 21 -19.031 -1.374 1.205 1.00 0.00 C ATOM 320 C GLY A 21 -19.563 -2.773 0.965 1.00 0.00 C ATOM 321 O GLY A 21 -19.062 -3.741 1.536 1.00 0.00 O ATOM 0 H GLY A 21 -19.839 0.304 0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.966 -1.428 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.522 -0.947 2.080 1.00 0.00 H new ATOM 325 N ASP A 22 -20.582 -2.878 0.118 1.00 0.00 N ATOM 326 CA ASP A 22 -21.181 -4.170 -0.197 1.00 0.00 C ATOM 327 C ASP A 22 -20.597 -4.740 -1.485 1.00 0.00 C ATOM 328 O ASP A 22 -20.318 -5.936 -1.575 1.00 0.00 O ATOM 329 CB ASP A 22 -22.700 -4.032 -0.325 1.00 0.00 C ATOM 330 CG ASP A 22 -23.421 -4.351 0.968 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.143 -5.417 1.556 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.265 -3.534 1.395 1.00 0.00 O ATOM 0 H ASP A 22 -21.009 -2.086 -0.362 1.00 0.00 H new ATOM 0 HA ASP A 22 -20.954 -4.858 0.617 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -22.945 -3.015 -0.633 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.057 -4.698 -1.111 1.00 0.00 H new ATOM 337 N GLN A 23 -20.415 -3.878 -2.480 1.00 0.00 N ATOM 338 CA GLN A 23 -19.863 -4.298 -3.761 1.00 0.00 C ATOM 339 C GLN A 23 -18.446 -4.837 -3.593 1.00 0.00 C ATOM 340 O GLN A 23 -18.012 -5.715 -4.339 1.00 0.00 O ATOM 341 CB GLN A 23 -19.862 -3.129 -4.749 1.00 0.00 C ATOM 342 CG GLN A 23 -21.246 -2.756 -5.251 1.00 0.00 C ATOM 343 CD GLN A 23 -21.573 -3.394 -6.587 1.00 0.00 C ATOM 344 OE1 GLN A 23 -20.779 -3.340 -7.525 1.00 0.00 O ATOM 345 NE2 GLN A 23 -22.751 -4.002 -6.681 1.00 0.00 N ATOM 0 H GLN A 23 -20.642 -2.885 -2.423 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.492 -5.096 -4.154 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.412 -2.260 -4.270 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.232 -3.385 -5.601 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.990 -3.061 -4.515 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -21.315 -1.672 -5.343 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -23.379 -4.023 -5.878 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -23.027 -4.447 -7.556 1.00 0.00 H new ATOM 354 N ILE A 24 -17.730 -4.304 -2.608 1.00 0.00 N ATOM 355 CA ILE A 24 -16.362 -4.730 -2.339 1.00 0.00 C ATOM 356 C ILE A 24 -16.320 -6.179 -1.855 1.00 0.00 C ATOM 357 O ILE A 24 -15.283 -6.839 -1.937 1.00 0.00 O ATOM 358 CB ILE A 24 -15.691 -3.822 -1.288 1.00 0.00 C ATOM 359 CG1 ILE A 24 -14.228 -4.225 -1.092 1.00 0.00 C ATOM 360 CG2 ILE A 24 -16.447 -3.887 0.032 1.00 0.00 C ATOM 361 CD1 ILE A 24 -13.497 -3.370 -0.082 1.00 0.00 C ATOM 0 H ILE A 24 -18.075 -3.576 -1.983 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.813 -4.652 -3.277 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.719 -2.794 -1.649 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.186 -5.266 -0.773 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -13.711 -4.164 -2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -15.960 -3.241 0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -17.474 -3.554 -0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -16.449 -4.913 0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -12.466 -3.712 0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.508 -2.330 -0.410 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.990 -3.450 0.887 1.00 0.00 H new ATOM 373 N GLY A 25 -17.449 -6.669 -1.351 1.00 0.00 N ATOM 374 CA GLY A 25 -17.512 -8.034 -0.863 1.00 0.00 C ATOM 375 C GLY A 25 -17.618 -9.054 -1.982 1.00 0.00 C ATOM 376 O GLY A 25 -17.467 -10.254 -1.754 1.00 0.00 O ATOM 0 H GLY A 25 -18.321 -6.145 -1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -16.623 -8.244 -0.269 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -18.370 -8.139 -0.200 1.00 0.00 H new ATOM 380 N LYS A 26 -17.878 -8.577 -3.196 1.00 0.00 N ATOM 381 CA LYS A 26 -18.002 -9.456 -4.353 1.00 0.00 C ATOM 382 C LYS A 26 -17.629 -8.723 -5.640 1.00 0.00 C ATOM 383 O LYS A 26 -18.456 -8.564 -6.538 1.00 0.00 O ATOM 384 CB LYS A 26 -19.428 -10.001 -4.454 1.00 0.00 C ATOM 385 CG LYS A 26 -19.583 -11.114 -5.478 1.00 0.00 C ATOM 386 CD LYS A 26 -18.971 -12.414 -4.986 1.00 0.00 C ATOM 387 CE LYS A 26 -19.215 -13.552 -5.964 1.00 0.00 C ATOM 388 NZ LYS A 26 -19.480 -14.839 -5.263 1.00 0.00 N ATOM 0 H LYS A 26 -18.007 -7.587 -3.403 1.00 0.00 H new ATOM 0 HA LYS A 26 -17.311 -10.289 -4.221 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -19.736 -10.372 -3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -20.103 -9.185 -4.712 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -20.641 -11.267 -5.693 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -19.107 -10.818 -6.413 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -17.899 -12.281 -4.842 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -19.393 -12.671 -4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -20.063 -13.306 -6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -18.347 -13.665 -6.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -19.641 -15.590 -5.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -18.661 -15.088 -4.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -20.323 -14.740 -4.662 1.00 0.00 H new ATOM 402 N PRO A 27 -16.369 -8.264 -5.745 1.00 0.00 N ATOM 403 CA PRO A 27 -15.883 -7.545 -6.928 1.00 0.00 C ATOM 404 C PRO A 27 -16.228 -8.265 -8.229 1.00 0.00 C ATOM 405 O PRO A 27 -16.968 -7.741 -9.063 1.00 0.00 O ATOM 406 CB PRO A 27 -14.369 -7.507 -6.714 1.00 0.00 C ATOM 407 CG PRO A 27 -14.202 -7.545 -5.236 1.00 0.00 C ATOM 408 CD PRO A 27 -15.318 -8.413 -4.720 1.00 0.00 C ATOM 0 HA PRO A 27 -16.338 -6.559 -7.027 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.879 -8.356 -7.191 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -13.930 -6.605 -7.140 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -13.230 -7.955 -4.963 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -14.257 -6.543 -4.810 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -15.004 -9.451 -4.615 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.663 -8.084 -3.740 1.00 0.00 H new ATOM 416 N TYR A 28 -15.694 -9.471 -8.393 1.00 0.00 N ATOM 417 CA TYR A 28 -15.949 -10.266 -9.589 1.00 0.00 C ATOM 418 C TYR A 28 -15.332 -11.654 -9.457 1.00 0.00 C ATOM 419 O TYR A 28 -14.238 -11.911 -9.959 1.00 0.00 O ATOM 420 CB TYR A 28 -15.409 -9.560 -10.835 1.00 0.00 C ATOM 421 CG TYR A 28 -13.907 -9.377 -10.834 1.00 0.00 C ATOM 422 CD1 TYR A 28 -13.282 -8.635 -9.842 1.00 0.00 C ATOM 423 CD2 TYR A 28 -13.117 -9.945 -11.826 1.00 0.00 C ATOM 424 CE1 TYR A 28 -11.911 -8.464 -9.835 1.00 0.00 C ATOM 425 CE2 TYR A 28 -11.745 -9.779 -11.826 1.00 0.00 C ATOM 426 CZ TYR A 28 -11.147 -9.038 -10.831 1.00 0.00 C ATOM 427 OH TYR A 28 -9.781 -8.869 -10.828 1.00 0.00 O ATOM 0 H TYR A 28 -15.081 -9.920 -7.712 1.00 0.00 H new ATOM 0 HA TYR A 28 -17.028 -10.377 -9.696 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -15.695 -10.133 -11.717 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -15.884 -8.583 -10.921 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -13.877 -8.183 -9.062 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -13.582 -10.525 -12.609 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -11.440 -7.885 -9.055 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -11.144 -10.228 -12.603 1.00 0.00 H new ATOM 0 HH TYR A 28 -9.392 -9.337 -11.596 1.00 0.00 H new ATOM 437 N ASN A 29 -16.045 -12.543 -8.776 1.00 0.00 N ATOM 438 CA ASN A 29 -15.582 -13.909 -8.571 1.00 0.00 C ATOM 439 C ASN A 29 -14.215 -13.922 -7.887 1.00 0.00 C ATOM 440 O ASN A 29 -13.358 -14.750 -8.196 1.00 0.00 O ATOM 441 CB ASN A 29 -15.526 -14.634 -9.916 1.00 0.00 C ATOM 442 CG ASN A 29 -15.000 -16.052 -9.802 1.00 0.00 C ATOM 443 OD1 ASN A 29 -14.996 -16.640 -8.720 1.00 0.00 O ATOM 444 ND2 ASN A 29 -14.551 -16.609 -10.920 1.00 0.00 N ATOM 0 H ASN A 29 -16.951 -12.340 -8.354 1.00 0.00 H new ATOM 0 HA ASN A 29 -16.282 -14.429 -7.917 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -16.525 -14.657 -10.352 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -14.892 -14.071 -10.600 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -14.184 -17.561 -10.904 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -14.573 -16.085 -11.795 1.00 0.00 H new ATOM 451 N SER A 30 -14.021 -12.997 -6.951 1.00 0.00 N ATOM 452 CA SER A 30 -12.764 -12.897 -6.216 1.00 0.00 C ATOM 453 C SER A 30 -11.572 -12.844 -7.167 1.00 0.00 C ATOM 454 O SER A 30 -10.521 -13.423 -6.895 1.00 0.00 O ATOM 455 CB SER A 30 -12.615 -14.081 -5.259 1.00 0.00 C ATOM 456 OG SER A 30 -11.712 -13.777 -4.208 1.00 0.00 O ATOM 0 H SER A 30 -14.720 -12.304 -6.683 1.00 0.00 H new ATOM 0 HA SER A 30 -12.784 -11.971 -5.641 1.00 0.00 H new ATOM 0 HB2 SER A 30 -13.588 -14.341 -4.843 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.259 -14.953 -5.807 1.00 0.00 H new ATOM 0 HG SER A 30 -10.850 -13.504 -4.586 1.00 0.00 H new ATOM 462 N SER A 31 -11.743 -12.145 -8.284 1.00 0.00 N ATOM 463 CA SER A 31 -10.681 -12.017 -9.274 1.00 0.00 C ATOM 464 C SER A 31 -10.280 -13.385 -9.820 1.00 0.00 C ATOM 465 O SER A 31 -10.678 -14.419 -9.283 1.00 0.00 O ATOM 466 CB SER A 31 -9.463 -11.325 -8.659 1.00 0.00 C ATOM 467 OG SER A 31 -9.856 -10.323 -7.737 1.00 0.00 O ATOM 0 H SER A 31 -12.606 -11.659 -8.526 1.00 0.00 H new ATOM 0 HA SER A 31 -11.057 -11.411 -10.098 1.00 0.00 H new ATOM 0 HB2 SER A 31 -8.838 -12.062 -8.155 1.00 0.00 H new ATOM 0 HB3 SER A 31 -8.857 -10.880 -9.448 1.00 0.00 H new ATOM 0 HG SER A 31 -10.447 -9.681 -8.184 1.00 0.00 H new ATOM 473 N GLY A 32 -9.491 -13.382 -10.889 1.00 0.00 N ATOM 474 CA GLY A 32 -9.053 -14.628 -11.487 1.00 0.00 C ATOM 475 C GLY A 32 -7.600 -14.585 -11.920 1.00 0.00 C ATOM 476 O GLY A 32 -7.279 -14.872 -13.074 1.00 0.00 O ATOM 0 H GLY A 32 -9.148 -12.540 -11.351 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.192 -15.439 -10.772 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.680 -14.853 -12.350 1.00 0.00 H new ATOM 480 N LEU A 33 -6.719 -14.227 -10.993 1.00 0.00 N ATOM 481 CA LEU A 33 -5.295 -14.147 -11.279 1.00 0.00 C ATOM 482 C LEU A 33 -4.572 -15.379 -10.741 1.00 0.00 C ATOM 483 O LEU A 33 -5.027 -16.011 -9.787 1.00 0.00 O ATOM 484 CB LEU A 33 -4.713 -12.869 -10.666 1.00 0.00 C ATOM 485 CG LEU A 33 -3.192 -12.850 -10.502 1.00 0.00 C ATOM 486 CD1 LEU A 33 -2.509 -12.790 -11.859 1.00 0.00 C ATOM 487 CD2 LEU A 33 -2.765 -11.674 -9.637 1.00 0.00 C ATOM 0 H LEU A 33 -6.969 -13.987 -10.034 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.152 -14.115 -12.359 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.004 -12.023 -11.289 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.168 -12.716 -9.687 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.888 -13.771 -10.006 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.428 -12.777 -11.722 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.790 -13.664 -12.447 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.819 -11.886 -12.383 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.680 -11.676 -9.531 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.082 -10.743 -10.107 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.226 -11.760 -8.653 1.00 0.00 H new ATOM 499 N GLY A 34 -3.447 -15.717 -11.362 1.00 0.00 N ATOM 500 CA GLY A 34 -2.681 -16.873 -10.933 1.00 0.00 C ATOM 501 C GLY A 34 -1.262 -16.516 -10.538 1.00 0.00 C ATOM 502 O GLY A 34 -1.027 -15.492 -9.899 1.00 0.00 O ATOM 0 H GLY A 34 -3.052 -15.211 -12.155 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.183 -17.343 -10.087 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.657 -17.608 -11.738 1.00 0.00 H new ATOM 506 N GLY A 35 -0.314 -17.366 -10.920 1.00 0.00 N ATOM 507 CA GLY A 35 1.078 -17.121 -10.594 1.00 0.00 C ATOM 508 C GLY A 35 2.030 -17.815 -11.552 1.00 0.00 C ATOM 509 O GLY A 35 1.593 -18.538 -12.446 1.00 0.00 O ATOM 0 H GLY A 35 -0.486 -18.221 -11.450 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.268 -16.048 -10.611 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.276 -17.464 -9.578 1.00 0.00 H new ATOM 513 N PRO A 36 3.347 -17.608 -11.392 1.00 0.00 N ATOM 514 CA PRO A 36 4.357 -18.225 -12.262 1.00 0.00 C ATOM 515 C PRO A 36 4.278 -19.748 -12.255 1.00 0.00 C ATOM 516 O PRO A 36 4.374 -20.390 -13.300 1.00 0.00 O ATOM 517 CB PRO A 36 5.688 -17.757 -11.665 1.00 0.00 C ATOM 518 CG PRO A 36 5.351 -16.539 -10.874 1.00 0.00 C ATOM 519 CD PRO A 36 3.959 -16.758 -10.357 1.00 0.00 C ATOM 0 HA PRO A 36 4.220 -17.936 -13.304 1.00 0.00 H new ATOM 0 HB2 PRO A 36 6.130 -18.528 -11.033 1.00 0.00 H new ATOM 0 HB3 PRO A 36 6.413 -17.531 -12.447 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.055 -16.399 -10.054 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.401 -15.644 -11.494 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.963 -17.248 -9.384 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.421 -15.818 -10.238 1.00 0.00 H new ATOM 527 N SER A 37 4.102 -20.323 -11.068 1.00 0.00 N ATOM 528 CA SER A 37 4.011 -21.773 -10.925 1.00 0.00 C ATOM 529 C SER A 37 2.910 -22.341 -11.815 1.00 0.00 C ATOM 530 O SER A 37 3.118 -23.319 -12.530 1.00 0.00 O ATOM 531 CB SER A 37 3.747 -22.148 -9.465 1.00 0.00 C ATOM 532 OG SER A 37 4.959 -22.380 -8.769 1.00 0.00 O ATOM 0 H SER A 37 4.020 -19.807 -10.192 1.00 0.00 H new ATOM 0 HA SER A 37 4.963 -22.203 -11.237 1.00 0.00 H new ATOM 0 HB2 SER A 37 3.191 -21.348 -8.976 1.00 0.00 H new ATOM 0 HB3 SER A 37 3.124 -23.041 -9.423 1.00 0.00 H new ATOM 0 HG SER A 37 4.762 -22.616 -7.839 1.00 0.00 H new ATOM 538 N ILE A 38 1.739 -21.715 -11.767 1.00 0.00 N ATOM 539 CA ILE A 38 0.604 -22.153 -12.569 1.00 0.00 C ATOM 540 C ILE A 38 0.868 -21.934 -14.057 1.00 0.00 C ATOM 541 O ILE A 38 0.837 -22.876 -14.850 1.00 0.00 O ATOM 542 CB ILE A 38 -0.682 -21.411 -12.166 1.00 0.00 C ATOM 543 CG1 ILE A 38 -0.916 -21.531 -10.660 1.00 0.00 C ATOM 544 CG2 ILE A 38 -1.878 -21.949 -12.940 1.00 0.00 C ATOM 545 CD1 ILE A 38 -0.435 -20.330 -9.873 1.00 0.00 C ATOM 0 H ILE A 38 1.552 -20.902 -11.180 1.00 0.00 H new ATOM 0 HA ILE A 38 0.471 -23.219 -12.383 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.564 -20.356 -12.414 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.981 -21.672 -10.477 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.409 -22.423 -10.292 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.777 -21.411 -12.640 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.712 -21.811 -14.008 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.002 -23.011 -12.726 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.634 -20.486 -8.813 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.636 -20.200 -10.026 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.961 -19.438 -10.213 1.00 0.00 H new ATOM 557 N LYS A 39 1.130 -20.685 -14.430 1.00 0.00 N ATOM 558 CA LYS A 39 1.399 -20.344 -15.824 1.00 0.00 C ATOM 559 C LYS A 39 2.429 -21.291 -16.431 1.00 0.00 C ATOM 560 O LYS A 39 2.418 -21.547 -17.635 1.00 0.00 O ATOM 561 CB LYS A 39 1.892 -18.899 -15.931 1.00 0.00 C ATOM 562 CG LYS A 39 1.469 -18.206 -17.218 1.00 0.00 C ATOM 563 CD LYS A 39 0.512 -17.056 -16.945 1.00 0.00 C ATOM 564 CE LYS A 39 1.232 -15.718 -16.950 1.00 0.00 C ATOM 565 NZ LYS A 39 0.755 -14.825 -15.856 1.00 0.00 N ATOM 0 H LYS A 39 1.162 -19.893 -13.788 1.00 0.00 H new ATOM 0 HA LYS A 39 0.468 -20.447 -16.381 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.514 -18.331 -15.081 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.980 -18.889 -15.863 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.351 -17.831 -17.737 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.992 -18.928 -17.881 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.275 -17.050 -17.699 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.028 -17.206 -15.980 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.304 -15.882 -16.843 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.079 -15.227 -17.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.271 -13.923 -15.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.263 -14.647 -15.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.924 -15.281 -14.937 1.00 0.00 H new ATOM 579 N ASP A 40 3.313 -21.815 -15.588 1.00 0.00 N ATOM 580 CA ASP A 40 4.345 -22.740 -16.043 1.00 0.00 C ATOM 581 C ASP A 40 3.825 -24.171 -16.039 1.00 0.00 C ATOM 582 O ASP A 40 4.292 -25.014 -16.806 1.00 0.00 O ATOM 583 CB ASP A 40 5.588 -22.629 -15.159 1.00 0.00 C ATOM 584 CG ASP A 40 6.498 -21.493 -15.582 1.00 0.00 C ATOM 585 OD1 ASP A 40 6.628 -21.259 -16.802 1.00 0.00 O ATOM 586 OD2 ASP A 40 7.079 -20.835 -14.692 1.00 0.00 O ATOM 0 H ASP A 40 3.336 -21.615 -14.588 1.00 0.00 H new ATOM 0 HA ASP A 40 4.615 -22.473 -17.065 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.282 -22.480 -14.124 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.142 -23.567 -15.196 1.00 0.00 H new ATOM 591 N LYS A 41 2.844 -24.436 -15.185 1.00 0.00 N ATOM 592 CA LYS A 41 2.248 -25.761 -15.098 1.00 0.00 C ATOM 593 C LYS A 41 1.357 -26.017 -16.308 1.00 0.00 C ATOM 594 O LYS A 41 1.017 -27.160 -16.613 1.00 0.00 O ATOM 595 CB LYS A 41 1.442 -25.898 -13.805 1.00 0.00 C ATOM 596 CG LYS A 41 1.797 -27.135 -12.997 1.00 0.00 C ATOM 597 CD LYS A 41 1.801 -26.846 -11.504 1.00 0.00 C ATOM 598 CE LYS A 41 3.216 -26.706 -10.967 1.00 0.00 C ATOM 599 NZ LYS A 41 3.997 -25.687 -11.720 1.00 0.00 N ATOM 0 H LYS A 41 2.445 -23.750 -14.544 1.00 0.00 H new ATOM 0 HA LYS A 41 3.046 -26.503 -15.088 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.604 -25.013 -13.190 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.380 -25.926 -14.049 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.082 -27.929 -13.213 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.779 -27.499 -13.300 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.244 -25.930 -11.308 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.288 -27.650 -10.976 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.179 -26.429 -9.913 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.724 -27.669 -11.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.824 -25.399 -11.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.316 -26.092 -12.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.398 -24.857 -11.905 1.00 0.00 H new ATOM 613 N TYR A 42 0.985 -24.940 -16.999 1.00 0.00 N ATOM 614 CA TYR A 42 0.137 -25.047 -18.183 1.00 0.00 C ATOM 615 C TYR A 42 0.568 -24.044 -19.249 1.00 0.00 C ATOM 616 O TYR A 42 1.279 -24.453 -20.192 1.00 0.00 O ATOM 617 CB TYR A 42 -1.334 -24.816 -17.819 1.00 0.00 C ATOM 618 CG TYR A 42 -1.709 -25.338 -16.452 1.00 0.00 C ATOM 619 CD1 TYR A 42 -1.528 -24.555 -15.320 1.00 0.00 C ATOM 620 CD2 TYR A 42 -2.239 -26.612 -16.290 1.00 0.00 C ATOM 621 CE1 TYR A 42 -1.863 -25.024 -14.067 1.00 0.00 C ATOM 622 CE2 TYR A 42 -2.577 -27.089 -15.039 1.00 0.00 C ATOM 623 CZ TYR A 42 -2.388 -26.292 -13.930 1.00 0.00 C ATOM 624 OH TYR A 42 -2.722 -26.764 -12.682 1.00 0.00 O ATOM 625 OXT TYR A 42 0.189 -22.859 -19.134 1.00 1.00 O ATOM 0 H TYR A 42 1.257 -23.987 -16.759 1.00 0.00 H new ATOM 0 HA TYR A 42 0.247 -26.055 -18.583 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -1.546 -23.748 -17.861 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -1.964 -25.296 -18.567 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -1.118 -23.561 -15.422 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.389 -27.239 -17.156 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.715 -24.401 -13.197 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -2.988 -28.082 -14.930 1.00 0.00 H new ATOM 0 HH TYR A 42 -3.079 -27.673 -12.761 1.00 0.00 H new TER 635 TYR A 42