USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -1.12 K(o=-1.1,f=-3.7!) USER MOD Single : A 9 HIS : no HD1:sc= -1.9 K(o=-1.9,f=-2.9!) USER MOD Single : A 10 MET CE :methyl 147:sc= -0.448 (180deg=-1.62!) USER MOD Single : A 12 SER OG : rot 180:sc= -0.15 USER MOD Single : A 18 HIS : no HD1:sc= -0.869 K(o=-0.87,f=-2.1!) USER MOD Single : A 19 ASN : amide:sc= -0.202 K(o=-0.2,f=-2.2!) USER MOD Single : A 23 GLN : amide:sc= -0.921 K(o=-0.92,f=-5!) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.129) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0258 X(o=-0.026,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 34:sc= 0.256 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -31.506 15.642 14.131 1.00 0.00 N ATOM 2 CA ALA A 1 -31.825 15.775 12.685 1.00 0.00 C ATOM 3 C ALA A 1 -33.327 15.665 12.444 1.00 0.00 C ATOM 4 O ALA A 1 -33.815 14.643 11.961 1.00 0.00 O ATOM 5 CB ALA A 1 -31.082 14.718 11.883 1.00 0.00 C ATOM 0 H1 ALA A 1 -30.478 15.720 14.268 1.00 0.00 H new ATOM 0 H2 ALA A 1 -31.985 16.396 14.663 1.00 0.00 H new ATOM 0 H3 ALA A 1 -31.832 14.716 14.475 1.00 0.00 H new ATOM 0 HA ALA A 1 -31.501 16.762 12.354 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -31.324 14.826 10.826 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -30.008 14.842 12.024 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -31.380 13.726 12.224 1.00 0.00 H new ATOM 13 N ILE A 2 -34.055 16.723 12.784 1.00 0.00 N ATOM 14 CA ILE A 2 -35.502 16.746 12.605 1.00 0.00 C ATOM 15 C ILE A 2 -35.915 17.829 11.614 1.00 0.00 C ATOM 16 O ILE A 2 -35.237 18.846 11.472 1.00 0.00 O ATOM 17 CB ILE A 2 -36.231 16.984 13.941 1.00 0.00 C ATOM 18 CG1 ILE A 2 -35.694 16.040 15.018 1.00 0.00 C ATOM 19 CG2 ILE A 2 -37.731 16.800 13.768 1.00 0.00 C ATOM 20 CD1 ILE A 2 -36.219 16.342 16.404 1.00 0.00 C ATOM 0 H ILE A 2 -33.666 17.576 13.185 1.00 0.00 H new ATOM 0 HA ILE A 2 -35.788 15.770 12.214 1.00 0.00 H new ATOM 0 HB ILE A 2 -36.045 18.010 14.259 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -35.956 15.015 14.755 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -34.606 16.098 15.030 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -38.231 16.972 14.721 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -38.102 17.511 13.030 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -37.936 15.785 13.428 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -35.796 15.633 17.116 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -35.934 17.355 16.688 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -37.306 16.256 16.408 1.00 0.00 H new ATOM 32 N GLY A 3 -37.033 17.604 10.934 1.00 0.00 N ATOM 33 CA GLY A 3 -37.519 18.570 9.966 1.00 0.00 C ATOM 34 C GLY A 3 -37.181 18.189 8.536 1.00 0.00 C ATOM 35 O GLY A 3 -37.217 19.032 7.639 1.00 0.00 O ATOM 0 H GLY A 3 -37.612 16.770 11.035 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -38.600 18.666 10.066 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -37.091 19.547 10.188 1.00 0.00 H new ATOM 39 N ASN A 4 -36.855 16.919 8.321 1.00 0.00 N ATOM 40 CA ASN A 4 -36.513 16.434 6.987 1.00 0.00 C ATOM 41 C ASN A 4 -36.778 14.936 6.864 1.00 0.00 C ATOM 42 O ASN A 4 -36.190 14.260 6.019 1.00 0.00 O ATOM 43 CB ASN A 4 -35.045 16.736 6.673 1.00 0.00 C ATOM 44 CG ASN A 4 -34.879 17.485 5.364 1.00 0.00 C ATOM 45 OD1 ASN A 4 -35.427 18.572 5.183 1.00 0.00 O ATOM 46 ND2 ASN A 4 -34.119 16.904 4.443 1.00 0.00 N ATOM 0 H ASN A 4 -36.820 16.207 9.051 1.00 0.00 H new ATOM 0 HA ASN A 4 -37.145 16.953 6.266 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -34.616 17.326 7.483 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -34.486 15.802 6.628 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -33.970 17.360 3.543 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -33.684 16.002 4.636 1.00 0.00 H new ATOM 53 N MET A 5 -37.664 14.420 7.714 1.00 0.00 N ATOM 54 CA MET A 5 -38.010 13.013 7.710 1.00 0.00 C ATOM 55 C MET A 5 -38.332 12.525 6.295 1.00 0.00 C ATOM 56 O MET A 5 -38.372 13.313 5.353 1.00 0.00 O ATOM 57 CB MET A 5 -39.191 12.777 8.665 1.00 0.00 C ATOM 58 CG MET A 5 -40.444 12.225 8.004 1.00 0.00 C ATOM 59 SD MET A 5 -41.887 12.290 9.083 1.00 0.00 S ATOM 60 CE MET A 5 -42.760 10.812 8.569 1.00 0.00 C ATOM 0 H MET A 5 -38.156 14.968 8.419 1.00 0.00 H new ATOM 0 HA MET A 5 -37.153 12.435 8.057 1.00 0.00 H new ATOM 0 HB2 MET A 5 -38.875 12.087 9.447 1.00 0.00 H new ATOM 0 HB3 MET A 5 -39.440 13.719 9.153 1.00 0.00 H new ATOM 0 HG2 MET A 5 -40.649 12.791 7.095 1.00 0.00 H new ATOM 0 HG3 MET A 5 -40.266 11.192 7.704 1.00 0.00 H new ATOM 0 HE1 MET A 5 -43.679 10.712 9.147 1.00 0.00 H new ATOM 0 HE2 MET A 5 -43.004 10.884 7.509 1.00 0.00 H new ATOM 0 HE3 MET A 5 -42.129 9.939 8.737 1.00 0.00 H new ATOM 70 N GLU A 6 -38.558 11.220 6.159 1.00 0.00 N ATOM 71 CA GLU A 6 -38.876 10.625 4.866 1.00 0.00 C ATOM 72 C GLU A 6 -40.065 11.326 4.213 1.00 0.00 C ATOM 73 O GLU A 6 -41.212 10.908 4.376 1.00 0.00 O ATOM 74 CB GLU A 6 -39.180 9.134 5.031 1.00 0.00 C ATOM 75 CG GLU A 6 -39.156 8.358 3.724 1.00 0.00 C ATOM 76 CD GLU A 6 -38.398 7.049 3.837 1.00 0.00 C ATOM 77 OE1 GLU A 6 -37.242 7.072 4.308 1.00 0.00 O ATOM 78 OE2 GLU A 6 -38.962 6.001 3.455 1.00 0.00 O ATOM 0 H GLU A 6 -38.526 10.554 6.931 1.00 0.00 H new ATOM 0 HA GLU A 6 -38.008 10.747 4.218 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -38.453 8.698 5.716 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -40.161 9.021 5.493 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -40.179 8.155 3.407 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -38.698 8.973 2.949 1.00 0.00 H new ATOM 85 N GLN A 7 -39.781 12.397 3.477 1.00 0.00 N ATOM 86 CA GLN A 7 -40.818 13.162 2.804 1.00 0.00 C ATOM 87 C GLN A 7 -40.554 13.213 1.298 1.00 0.00 C ATOM 88 O GLN A 7 -39.555 12.676 0.821 1.00 0.00 O ATOM 89 CB GLN A 7 -40.864 14.576 3.384 1.00 0.00 C ATOM 90 CG GLN A 7 -42.194 14.930 4.028 1.00 0.00 C ATOM 91 CD GLN A 7 -42.447 16.424 4.063 1.00 0.00 C ATOM 92 OE1 GLN A 7 -42.921 17.008 3.089 1.00 0.00 O ATOM 93 NE2 GLN A 7 -42.128 17.052 5.189 1.00 0.00 N ATOM 0 H GLN A 7 -38.836 12.753 3.333 1.00 0.00 H new ATOM 0 HA GLN A 7 -41.781 12.676 2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -40.072 14.681 4.126 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -40.653 15.292 2.590 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -43.000 14.442 3.480 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -42.217 14.538 5.045 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -41.737 16.528 5.972 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -42.274 18.058 5.271 1.00 0.00 H new ATOM 102 N PRO A 8 -41.447 13.857 0.525 1.00 0.00 N ATOM 103 CA PRO A 8 -41.295 13.965 -0.925 1.00 0.00 C ATOM 104 C PRO A 8 -40.345 15.089 -1.327 1.00 0.00 C ATOM 105 O PRO A 8 -40.761 16.090 -1.910 1.00 0.00 O ATOM 106 CB PRO A 8 -42.716 14.267 -1.392 1.00 0.00 C ATOM 107 CG PRO A 8 -43.330 15.025 -0.264 1.00 0.00 C ATOM 108 CD PRO A 8 -42.672 14.530 1.000 1.00 0.00 C ATOM 0 HA PRO A 8 -40.864 13.066 -1.366 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -42.715 14.854 -2.310 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -43.268 13.350 -1.601 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -43.174 16.097 -0.387 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -44.407 14.862 -0.229 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -42.439 15.352 1.677 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -43.320 13.843 1.544 1.00 0.00 H new ATOM 116 N HIS A 9 -39.064 14.915 -1.013 1.00 0.00 N ATOM 117 CA HIS A 9 -38.054 15.913 -1.342 1.00 0.00 C ATOM 118 C HIS A 9 -37.223 15.473 -2.543 1.00 0.00 C ATOM 119 O HIS A 9 -37.228 16.126 -3.586 1.00 0.00 O ATOM 120 CB HIS A 9 -37.138 16.157 -0.141 1.00 0.00 C ATOM 121 CG HIS A 9 -37.875 16.478 1.121 1.00 0.00 C ATOM 122 ND1 HIS A 9 -37.419 16.119 2.372 1.00 0.00 N ATOM 123 CD2 HIS A 9 -39.042 17.134 1.324 1.00 0.00 C ATOM 124 CE1 HIS A 9 -38.274 16.537 3.288 1.00 0.00 C ATOM 125 NE2 HIS A 9 -39.268 17.157 2.678 1.00 0.00 N ATOM 0 H HIS A 9 -38.702 14.092 -0.531 1.00 0.00 H new ATOM 0 HA HIS A 9 -38.567 16.840 -1.596 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -36.524 15.271 0.022 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -36.459 16.977 -0.374 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -39.677 17.560 0.562 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -38.177 16.396 4.354 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -40.072 17.583 3.138 1.00 0.00 H new ATOM 134 N MET A 10 -36.513 14.360 -2.388 1.00 0.00 N ATOM 135 CA MET A 10 -35.677 13.830 -3.460 1.00 0.00 C ATOM 136 C MET A 10 -34.581 14.822 -3.835 1.00 0.00 C ATOM 137 O MET A 10 -34.254 14.987 -5.010 1.00 0.00 O ATOM 138 CB MET A 10 -36.530 13.505 -4.687 1.00 0.00 C ATOM 139 CG MET A 10 -37.598 12.456 -4.425 1.00 0.00 C ATOM 140 SD MET A 10 -37.968 11.461 -5.883 1.00 0.00 S ATOM 141 CE MET A 10 -36.353 10.775 -6.243 1.00 0.00 C ATOM 0 H MET A 10 -36.500 13.808 -1.531 1.00 0.00 H new ATOM 0 HA MET A 10 -35.206 12.915 -3.102 1.00 0.00 H new ATOM 0 HB2 MET A 10 -37.009 14.419 -5.039 1.00 0.00 H new ATOM 0 HB3 MET A 10 -35.880 13.157 -5.489 1.00 0.00 H new ATOM 0 HG2 MET A 10 -37.269 11.802 -3.618 1.00 0.00 H new ATOM 0 HG3 MET A 10 -38.509 12.948 -4.085 1.00 0.00 H new ATOM 0 HE1 MET A 10 -36.468 9.776 -6.664 1.00 0.00 H new ATOM 0 HE2 MET A 10 -35.838 11.414 -6.960 1.00 0.00 H new ATOM 0 HE3 MET A 10 -35.769 10.717 -5.324 1.00 0.00 H new ATOM 151 N ASP A 11 -34.017 15.482 -2.828 1.00 0.00 N ATOM 152 CA ASP A 11 -32.956 16.458 -3.052 1.00 0.00 C ATOM 153 C ASP A 11 -31.640 15.981 -2.447 1.00 0.00 C ATOM 154 O ASP A 11 -30.819 16.787 -2.009 1.00 0.00 O ATOM 155 CB ASP A 11 -33.345 17.812 -2.454 1.00 0.00 C ATOM 156 CG ASP A 11 -34.103 18.681 -3.437 1.00 0.00 C ATOM 157 OD1 ASP A 11 -33.606 18.870 -4.567 1.00 0.00 O ATOM 158 OD2 ASP A 11 -35.193 19.175 -3.077 1.00 0.00 O ATOM 0 H ASP A 11 -34.277 15.359 -1.849 1.00 0.00 H new ATOM 0 HA ASP A 11 -32.821 16.569 -4.128 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -33.958 17.652 -1.567 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -32.445 18.335 -2.130 1.00 0.00 H new ATOM 163 N SER A 12 -31.445 14.667 -2.428 1.00 0.00 N ATOM 164 CA SER A 12 -30.226 14.083 -1.877 1.00 0.00 C ATOM 165 C SER A 12 -30.225 12.568 -2.047 1.00 0.00 C ATOM 166 O SER A 12 -31.267 11.958 -2.287 1.00 0.00 O ATOM 167 CB SER A 12 -30.087 14.442 -0.397 1.00 0.00 C ATOM 168 OG SER A 12 -28.941 13.830 0.171 1.00 0.00 O ATOM 0 H SER A 12 -32.114 13.986 -2.787 1.00 0.00 H new ATOM 0 HA SER A 12 -29.377 14.493 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 12 -30.017 15.524 -0.287 1.00 0.00 H new ATOM 0 HB3 SER A 12 -30.979 14.123 0.143 1.00 0.00 H new ATOM 0 HG SER A 12 -28.874 14.076 1.117 1.00 0.00 H new ATOM 174 N ARG A 13 -29.046 11.964 -1.921 1.00 0.00 N ATOM 175 CA ARG A 13 -28.909 10.519 -2.060 1.00 0.00 C ATOM 176 C ARG A 13 -27.575 10.043 -1.489 1.00 0.00 C ATOM 177 O ARG A 13 -26.867 9.254 -2.114 1.00 0.00 O ATOM 178 CB ARG A 13 -29.025 10.116 -3.532 1.00 0.00 C ATOM 179 CG ARG A 13 -29.891 8.887 -3.760 1.00 0.00 C ATOM 180 CD ARG A 13 -29.392 7.699 -2.953 1.00 0.00 C ATOM 181 NE ARG A 13 -29.799 6.425 -3.545 1.00 0.00 N ATOM 182 CZ ARG A 13 -29.805 5.270 -2.884 1.00 0.00 C ATOM 183 NH1 ARG A 13 -29.422 5.221 -1.614 1.00 0.00 N ATOM 184 NH2 ARG A 13 -30.192 4.159 -3.495 1.00 0.00 N ATOM 0 H ARG A 13 -28.173 12.453 -1.723 1.00 0.00 H new ATOM 0 HA ARG A 13 -29.713 10.044 -1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -29.438 10.951 -4.097 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -28.027 9.926 -3.928 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -30.921 9.110 -3.483 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -29.893 8.633 -4.820 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -28.305 7.737 -2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -29.776 7.765 -1.935 1.00 0.00 H new ATOM 0 HE ARG A 13 -30.095 6.422 -4.521 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -29.121 6.072 -1.139 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -29.429 4.332 -1.113 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -30.485 4.190 -4.472 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -30.197 3.274 -2.989 1.00 0.00 H new ATOM 198 N ILE A 14 -27.240 10.528 -0.298 1.00 0.00 N ATOM 199 CA ILE A 14 -25.992 10.152 0.357 1.00 0.00 C ATOM 200 C ILE A 14 -25.965 8.658 0.669 1.00 0.00 C ATOM 201 O ILE A 14 -27.007 8.006 0.733 1.00 0.00 O ATOM 202 CB ILE A 14 -25.784 10.949 1.662 1.00 0.00 C ATOM 203 CG1 ILE A 14 -24.440 10.591 2.303 1.00 0.00 C ATOM 204 CG2 ILE A 14 -26.927 10.689 2.633 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.974 11.598 3.332 1.00 0.00 C ATOM 0 H ILE A 14 -27.815 11.182 0.233 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.183 10.387 -0.335 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.775 12.011 1.419 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -24.521 9.612 2.775 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.685 10.506 1.521 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -26.764 11.259 3.548 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -27.868 10.996 2.177 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -26.968 9.626 2.870 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -23.016 11.280 3.744 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.860 12.574 2.860 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.709 11.666 4.134 1.00 0.00 H new ATOM 217 N GLY A 15 -24.764 8.123 0.863 1.00 0.00 N ATOM 218 CA GLY A 15 -24.616 6.713 1.168 1.00 0.00 C ATOM 219 C GLY A 15 -23.572 6.026 0.311 1.00 0.00 C ATOM 220 O GLY A 15 -23.509 4.798 0.272 1.00 0.00 O ATOM 0 H GLY A 15 -23.888 8.643 0.814 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.346 6.601 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.576 6.215 1.030 1.00 0.00 H new ATOM 224 N TRP A 16 -22.750 6.809 -0.380 1.00 0.00 N ATOM 225 CA TRP A 16 -21.704 6.249 -1.232 1.00 0.00 C ATOM 226 C TRP A 16 -20.889 5.211 -0.472 1.00 0.00 C ATOM 227 O TRP A 16 -20.615 4.121 -0.977 1.00 0.00 O ATOM 228 CB TRP A 16 -20.786 7.345 -1.780 1.00 0.00 C ATOM 229 CG TRP A 16 -20.267 8.276 -0.731 1.00 0.00 C ATOM 230 CD1 TRP A 16 -20.985 9.210 -0.048 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.921 8.374 -0.253 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.172 9.881 0.833 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.898 9.385 0.725 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.732 7.701 -0.555 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.734 9.741 1.401 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.578 8.054 0.117 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.587 9.066 1.086 1.00 0.00 C ATOM 0 H TRP A 16 -22.786 7.828 -0.368 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.192 5.762 -2.076 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.942 6.879 -2.289 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.330 7.922 -2.528 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.041 9.396 -0.180 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.467 10.626 1.464 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.717 6.919 -1.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.737 10.522 2.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.654 7.542 -0.108 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.669 9.318 1.595 1.00 0.00 H new ATOM 248 N LEU A 17 -20.530 5.554 0.756 1.00 0.00 N ATOM 249 CA LEU A 17 -19.768 4.651 1.612 1.00 0.00 C ATOM 250 C LEU A 17 -20.603 3.421 1.943 1.00 0.00 C ATOM 251 O LEU A 17 -20.080 2.368 2.307 1.00 0.00 O ATOM 252 CB LEU A 17 -19.346 5.357 2.901 1.00 0.00 C ATOM 253 CG LEU A 17 -18.383 6.528 2.704 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.815 7.728 3.533 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.962 6.115 3.060 1.00 0.00 C ATOM 0 H LEU A 17 -20.754 6.452 1.185 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.870 4.342 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.239 5.721 3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -18.878 4.627 3.562 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.406 6.816 1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -18.115 8.549 3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.814 8.040 3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.826 7.456 4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.290 6.961 2.914 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.925 5.798 4.102 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.652 5.290 2.419 1.00 0.00 H new ATOM 267 N HIS A 18 -21.910 3.580 1.805 1.00 0.00 N ATOM 268 CA HIS A 18 -22.864 2.527 2.066 1.00 0.00 C ATOM 269 C HIS A 18 -23.213 1.781 0.782 1.00 0.00 C ATOM 270 O HIS A 18 -24.251 1.125 0.690 1.00 0.00 O ATOM 271 CB HIS A 18 -24.114 3.144 2.673 1.00 0.00 C ATOM 272 CG HIS A 18 -23.850 3.941 3.913 1.00 0.00 C ATOM 273 ND1 HIS A 18 -22.981 5.012 3.947 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.342 3.820 5.168 1.00 0.00 C ATOM 275 CE1 HIS A 18 -22.948 5.512 5.167 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.765 4.808 5.928 1.00 0.00 N ATOM 0 H HIS A 18 -22.338 4.456 1.505 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.429 1.808 2.760 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.587 3.788 1.932 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.824 2.350 2.906 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.055 3.084 5.508 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.354 6.354 5.489 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -23.940 4.971 6.920 1.00 0.00 H new ATOM 285 N ASN A 19 -22.333 1.891 -0.207 1.00 0.00 N ATOM 286 CA ASN A 19 -22.528 1.238 -1.494 1.00 0.00 C ATOM 287 C ASN A 19 -21.294 0.427 -1.861 1.00 0.00 C ATOM 288 O ASN A 19 -21.389 -0.748 -2.220 1.00 0.00 O ATOM 289 CB ASN A 19 -22.804 2.284 -2.576 1.00 0.00 C ATOM 290 CG ASN A 19 -23.827 1.816 -3.592 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.329 0.695 -3.516 1.00 0.00 O ATOM 292 ND2 ASN A 19 -24.140 2.679 -4.553 1.00 0.00 N ATOM 0 H ASN A 19 -21.471 2.432 -0.139 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.384 0.567 -1.422 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.157 3.202 -2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.873 2.526 -3.088 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -24.822 2.422 -5.267 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.698 3.598 -4.577 1.00 0.00 H new ATOM 299 N LEU A 20 -20.132 1.062 -1.759 1.00 0.00 N ATOM 300 CA LEU A 20 -18.869 0.405 -2.071 1.00 0.00 C ATOM 301 C LEU A 20 -18.635 -0.779 -1.139 1.00 0.00 C ATOM 302 O LEU A 20 -18.024 -1.775 -1.523 1.00 0.00 O ATOM 303 CB LEU A 20 -17.711 1.397 -1.956 1.00 0.00 C ATOM 304 CG LEU A 20 -17.566 2.060 -0.588 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.543 1.319 0.260 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.177 3.523 -0.739 1.00 0.00 C ATOM 0 H LEU A 20 -20.039 2.033 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 20 -18.919 0.037 -3.096 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.782 0.878 -2.192 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.842 2.175 -2.708 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.530 2.013 -0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.454 1.806 1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -16.865 0.287 0.400 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.576 1.332 -0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.079 3.977 0.247 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.226 3.594 -1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.947 4.048 -1.305 1.00 0.00 H new ATOM 318 N GLY A 21 -19.129 -0.662 0.091 1.00 0.00 N ATOM 319 CA GLY A 21 -18.966 -1.729 1.060 1.00 0.00 C ATOM 320 C GLY A 21 -19.600 -3.027 0.603 1.00 0.00 C ATOM 321 O GLY A 21 -19.093 -4.111 0.895 1.00 0.00 O ATOM 0 H GLY A 21 -19.639 0.153 0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.904 -1.891 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.409 -1.426 2.008 1.00 0.00 H new ATOM 325 N ASP A 22 -20.711 -2.918 -0.118 1.00 0.00 N ATOM 326 CA ASP A 22 -21.414 -4.093 -0.619 1.00 0.00 C ATOM 327 C ASP A 22 -20.794 -4.576 -1.925 1.00 0.00 C ATOM 328 O ASP A 22 -20.750 -5.777 -2.196 1.00 0.00 O ATOM 329 CB ASP A 22 -22.897 -3.776 -0.827 1.00 0.00 C ATOM 330 CG ASP A 22 -23.768 -4.342 0.277 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.723 -3.805 1.404 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.495 -5.324 0.015 1.00 0.00 O ATOM 0 H ASP A 22 -21.143 -2.029 -0.368 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.323 -4.887 0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.032 -2.695 -0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.221 -4.180 -1.786 1.00 0.00 H new ATOM 337 N GLN A 23 -20.312 -3.635 -2.730 1.00 0.00 N ATOM 338 CA GLN A 23 -19.692 -3.965 -4.007 1.00 0.00 C ATOM 339 C GLN A 23 -18.488 -4.881 -3.806 1.00 0.00 C ATOM 340 O GLN A 23 -18.247 -5.791 -4.599 1.00 0.00 O ATOM 341 CB GLN A 23 -19.262 -2.690 -4.735 1.00 0.00 C ATOM 342 CG GLN A 23 -20.423 -1.788 -5.121 1.00 0.00 C ATOM 343 CD GLN A 23 -21.233 -2.346 -6.274 1.00 0.00 C ATOM 344 OE1 GLN A 23 -21.534 -3.538 -6.319 1.00 0.00 O ATOM 345 NE2 GLN A 23 -21.592 -1.482 -7.217 1.00 0.00 N ATOM 0 H GLN A 23 -20.339 -2.637 -2.520 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.429 -4.490 -4.615 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -18.576 -2.132 -4.098 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -18.711 -2.964 -5.635 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.074 -1.649 -4.258 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -20.040 -0.804 -5.393 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -21.321 -0.502 -7.140 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -22.139 -1.799 -8.018 1.00 0.00 H new ATOM 354 N ILE A 24 -17.735 -4.632 -2.739 1.00 0.00 N ATOM 355 CA ILE A 24 -16.555 -5.434 -2.432 1.00 0.00 C ATOM 356 C ILE A 24 -16.940 -6.871 -2.097 1.00 0.00 C ATOM 357 O ILE A 24 -16.548 -7.808 -2.794 1.00 0.00 O ATOM 358 CB ILE A 24 -15.763 -4.838 -1.251 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.463 -3.359 -1.504 1.00 0.00 C ATOM 360 CG2 ILE A 24 -14.471 -5.613 -1.032 1.00 0.00 C ATOM 361 CD1 ILE A 24 -15.427 -2.526 -0.242 1.00 0.00 C ATOM 0 H ILE A 24 -17.920 -3.882 -2.073 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.926 -5.427 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 24 -16.371 -4.919 -0.350 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.503 -3.273 -2.014 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -16.219 -2.953 -2.176 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.924 -5.179 -0.195 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -14.704 -6.655 -0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.858 -5.561 -1.932 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -15.209 -1.489 -0.497 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -16.394 -2.582 0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.652 -2.907 0.423 1.00 0.00 H new ATOM 373 N GLY A 25 -17.710 -7.039 -1.026 1.00 0.00 N ATOM 374 CA GLY A 25 -18.135 -8.367 -0.618 1.00 0.00 C ATOM 375 C GLY A 25 -17.740 -8.701 0.810 1.00 0.00 C ATOM 376 O GLY A 25 -17.956 -9.823 1.270 1.00 0.00 O ATOM 0 H GLY A 25 -18.047 -6.280 -0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -19.218 -8.443 -0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.700 -9.105 -1.292 1.00 0.00 H new ATOM 380 N LYS A 26 -17.160 -7.733 1.515 1.00 0.00 N ATOM 381 CA LYS A 26 -16.738 -7.941 2.896 1.00 0.00 C ATOM 382 C LYS A 26 -17.619 -7.144 3.857 1.00 0.00 C ATOM 383 O LYS A 26 -17.391 -5.956 4.077 1.00 0.00 O ATOM 384 CB LYS A 26 -15.275 -7.533 3.071 1.00 0.00 C ATOM 385 CG LYS A 26 -14.512 -8.411 4.051 1.00 0.00 C ATOM 386 CD LYS A 26 -13.055 -7.991 4.157 1.00 0.00 C ATOM 387 CE LYS A 26 -12.901 -6.713 4.966 1.00 0.00 C ATOM 388 NZ LYS A 26 -13.146 -6.940 6.417 1.00 0.00 N ATOM 0 H LYS A 26 -16.972 -6.798 1.153 1.00 0.00 H new ATOM 0 HA LYS A 26 -16.842 -9.001 3.127 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.778 -7.568 2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -15.233 -6.499 3.413 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -14.981 -8.354 5.033 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -14.570 -9.451 3.730 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.478 -8.790 4.623 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.645 -7.842 3.158 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.896 -6.314 4.826 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.597 -5.962 4.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.806 -6.120 6.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.165 -7.065 6.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.638 -7.794 6.725 1.00 0.00 H new ATOM 402 N PRO A 27 -18.643 -7.791 4.446 1.00 0.00 N ATOM 403 CA PRO A 27 -19.555 -7.131 5.385 1.00 0.00 C ATOM 404 C PRO A 27 -18.813 -6.401 6.500 1.00 0.00 C ATOM 405 O PRO A 27 -18.879 -5.176 6.604 1.00 0.00 O ATOM 406 CB PRO A 27 -20.383 -8.285 5.953 1.00 0.00 C ATOM 407 CG PRO A 27 -20.338 -9.337 4.899 1.00 0.00 C ATOM 408 CD PRO A 27 -18.991 -9.210 4.242 1.00 0.00 C ATOM 0 HA PRO A 27 -20.155 -6.363 4.897 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -19.965 -8.647 6.892 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -21.407 -7.974 6.159 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -20.469 -10.329 5.332 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -21.140 -9.197 4.174 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -18.257 -9.873 4.699 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -19.035 -9.465 3.183 1.00 0.00 H new ATOM 416 N TYR A 28 -18.106 -7.159 7.336 1.00 0.00 N ATOM 417 CA TYR A 28 -17.351 -6.579 8.443 1.00 0.00 C ATOM 418 C TYR A 28 -16.711 -7.667 9.302 1.00 0.00 C ATOM 419 O TYR A 28 -16.658 -7.552 10.526 1.00 0.00 O ATOM 420 CB TYR A 28 -18.256 -5.698 9.310 1.00 0.00 C ATOM 421 CG TYR A 28 -19.672 -6.218 9.446 1.00 0.00 C ATOM 422 CD1 TYR A 28 -19.921 -7.566 9.660 1.00 0.00 C ATOM 423 CD2 TYR A 28 -20.758 -5.355 9.360 1.00 0.00 C ATOM 424 CE1 TYR A 28 -21.213 -8.043 9.785 1.00 0.00 C ATOM 425 CE2 TYR A 28 -22.052 -5.824 9.484 1.00 0.00 C ATOM 426 CZ TYR A 28 -22.274 -7.167 9.695 1.00 0.00 C ATOM 427 OH TYR A 28 -23.562 -7.638 9.818 1.00 0.00 O ATOM 0 H TYR A 28 -18.041 -8.175 7.267 1.00 0.00 H new ATOM 0 HA TYR A 28 -16.559 -5.964 8.017 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -17.816 -5.608 10.303 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -18.287 -4.695 8.883 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -19.092 -8.254 9.730 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -20.588 -4.302 9.194 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -21.390 -9.095 9.952 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -22.885 -5.141 9.416 1.00 0.00 H new ATOM 0 HH TYR A 28 -24.192 -6.893 9.732 1.00 0.00 H new ATOM 437 N ASN A 29 -16.223 -8.721 8.653 1.00 0.00 N ATOM 438 CA ASN A 29 -15.580 -9.828 9.355 1.00 0.00 C ATOM 439 C ASN A 29 -16.461 -10.342 10.494 1.00 0.00 C ATOM 440 O ASN A 29 -16.493 -9.762 11.579 1.00 0.00 O ATOM 441 CB ASN A 29 -14.220 -9.383 9.895 1.00 0.00 C ATOM 442 CG ASN A 29 -13.555 -10.441 10.755 1.00 0.00 C ATOM 443 OD1 ASN A 29 -13.138 -10.170 11.883 1.00 0.00 O ATOM 444 ND2 ASN A 29 -13.450 -11.654 10.227 1.00 0.00 N ATOM 0 H ASN A 29 -16.261 -8.832 7.640 1.00 0.00 H new ATOM 0 HA ASN A 29 -15.434 -10.645 8.648 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -13.565 -9.136 9.059 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -14.347 -8.472 10.480 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.011 -12.405 10.759 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.809 -11.835 9.290 1.00 0.00 H new ATOM 451 N SER A 30 -17.170 -11.437 10.240 1.00 0.00 N ATOM 452 CA SER A 30 -18.046 -12.031 11.237 1.00 0.00 C ATOM 453 C SER A 30 -17.442 -13.330 11.774 1.00 0.00 C ATOM 454 O SER A 30 -16.251 -13.386 12.084 1.00 0.00 O ATOM 455 CB SER A 30 -19.431 -12.273 10.631 1.00 0.00 C ATOM 456 OG SER A 30 -19.843 -11.168 9.843 1.00 0.00 O ATOM 0 H SER A 30 -17.153 -11.931 9.348 1.00 0.00 H new ATOM 0 HA SER A 30 -18.152 -11.343 12.076 1.00 0.00 H new ATOM 0 HB2 SER A 30 -19.411 -13.174 10.018 1.00 0.00 H new ATOM 0 HB3 SER A 30 -20.155 -12.446 11.427 1.00 0.00 H new ATOM 0 HG SER A 30 -20.730 -11.347 9.466 1.00 0.00 H new ATOM 462 N SER A 31 -18.261 -14.371 11.886 1.00 0.00 N ATOM 463 CA SER A 31 -17.796 -15.660 12.387 1.00 0.00 C ATOM 464 C SER A 31 -18.690 -16.791 11.887 1.00 0.00 C ATOM 465 O SER A 31 -18.216 -17.736 11.258 1.00 0.00 O ATOM 466 CB SER A 31 -17.766 -15.654 13.917 1.00 0.00 C ATOM 467 OG SER A 31 -16.486 -15.286 14.399 1.00 0.00 O ATOM 0 H SER A 31 -19.250 -14.347 11.637 1.00 0.00 H new ATOM 0 HA SER A 31 -16.786 -15.827 12.012 1.00 0.00 H new ATOM 0 HB2 SER A 31 -18.515 -14.959 14.296 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.030 -16.642 14.293 1.00 0.00 H new ATOM 0 HG SER A 31 -16.081 -14.635 13.788 1.00 0.00 H new ATOM 473 N GLY A 32 -19.983 -16.687 12.172 1.00 0.00 N ATOM 474 CA GLY A 32 -20.921 -17.708 11.744 1.00 0.00 C ATOM 475 C GLY A 32 -21.613 -17.350 10.444 1.00 0.00 C ATOM 476 O GLY A 32 -22.761 -17.733 10.218 1.00 0.00 O ATOM 0 H GLY A 32 -20.399 -15.914 12.692 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -20.393 -18.654 11.623 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -21.670 -17.858 12.522 1.00 0.00 H new ATOM 480 N LEU A 33 -20.915 -16.613 9.586 1.00 0.00 N ATOM 481 CA LEU A 33 -21.466 -16.200 8.304 1.00 0.00 C ATOM 482 C LEU A 33 -20.924 -17.084 7.180 1.00 0.00 C ATOM 483 O LEU A 33 -19.836 -17.647 7.289 1.00 0.00 O ATOM 484 CB LEU A 33 -21.127 -14.728 8.042 1.00 0.00 C ATOM 485 CG LEU A 33 -21.245 -14.276 6.585 1.00 0.00 C ATOM 486 CD1 LEU A 33 -22.699 -14.263 6.144 1.00 0.00 C ATOM 487 CD2 LEU A 33 -20.619 -12.901 6.404 1.00 0.00 C ATOM 0 H LEU A 33 -19.963 -16.289 9.758 1.00 0.00 H new ATOM 0 HA LEU A 33 -22.550 -16.312 8.332 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.784 -14.108 8.651 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.108 -14.542 8.381 1.00 0.00 H new ATOM 0 HG LEU A 33 -20.705 -14.987 5.959 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -22.761 -13.939 5.105 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -23.116 -15.266 6.237 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -23.264 -13.575 6.773 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -20.711 -12.594 5.362 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -21.132 -12.181 7.042 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -19.565 -12.942 6.678 1.00 0.00 H new ATOM 499 N GLY A 34 -21.694 -17.198 6.104 1.00 0.00 N ATOM 500 CA GLY A 34 -21.276 -18.011 4.976 1.00 0.00 C ATOM 501 C GLY A 34 -20.079 -17.427 4.252 1.00 0.00 C ATOM 502 O GLY A 34 -18.949 -17.521 4.729 1.00 0.00 O ATOM 0 H GLY A 34 -22.600 -16.743 5.992 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -21.031 -19.014 5.326 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -22.106 -18.111 4.277 1.00 0.00 H new ATOM 506 N GLY A 35 -20.330 -16.822 3.094 1.00 0.00 N ATOM 507 CA GLY A 35 -19.254 -16.229 2.321 1.00 0.00 C ATOM 508 C GLY A 35 -19.534 -16.251 0.829 1.00 0.00 C ATOM 509 O GLY A 35 -20.295 -17.090 0.351 1.00 0.00 O ATOM 0 H GLY A 35 -21.257 -16.732 2.679 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -19.103 -15.199 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -18.327 -16.766 2.522 1.00 0.00 H new ATOM 513 N PRO A 36 -18.925 -15.330 0.061 1.00 0.00 N ATOM 514 CA PRO A 36 -19.121 -15.258 -1.391 1.00 0.00 C ATOM 515 C PRO A 36 -18.873 -16.598 -2.074 1.00 0.00 C ATOM 516 O PRO A 36 -19.537 -16.939 -3.053 1.00 0.00 O ATOM 517 CB PRO A 36 -18.085 -14.227 -1.841 1.00 0.00 C ATOM 518 CG PRO A 36 -17.848 -13.378 -0.641 1.00 0.00 C ATOM 519 CD PRO A 36 -17.999 -14.289 0.546 1.00 0.00 C ATOM 0 HA PRO A 36 -20.145 -14.991 -1.651 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -17.165 -14.709 -2.173 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -18.454 -13.635 -2.678 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -16.853 -12.933 -0.668 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -18.563 -12.557 -0.596 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -17.042 -14.713 0.852 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -18.404 -13.761 1.409 1.00 0.00 H new ATOM 527 N SER A 37 -17.914 -17.355 -1.552 1.00 0.00 N ATOM 528 CA SER A 37 -17.578 -18.660 -2.111 1.00 0.00 C ATOM 529 C SER A 37 -18.795 -19.579 -2.110 1.00 0.00 C ATOM 530 O SER A 37 -19.077 -20.256 -3.098 1.00 0.00 O ATOM 531 CB SER A 37 -16.438 -19.301 -1.319 1.00 0.00 C ATOM 532 OG SER A 37 -15.188 -18.741 -1.682 1.00 0.00 O ATOM 0 H SER A 37 -17.355 -17.087 -0.742 1.00 0.00 H new ATOM 0 HA SER A 37 -17.255 -18.514 -3.142 1.00 0.00 H new ATOM 0 HB2 SER A 37 -16.608 -19.159 -0.252 1.00 0.00 H new ATOM 0 HB3 SER A 37 -16.425 -20.376 -1.499 1.00 0.00 H new ATOM 0 HG SER A 37 -14.475 -19.166 -1.161 1.00 0.00 H new ATOM 538 N ILE A 38 -19.515 -19.596 -0.993 1.00 0.00 N ATOM 539 CA ILE A 38 -20.703 -20.429 -0.862 1.00 0.00 C ATOM 540 C ILE A 38 -21.840 -19.902 -1.730 1.00 0.00 C ATOM 541 O ILE A 38 -22.326 -20.594 -2.626 1.00 0.00 O ATOM 542 CB ILE A 38 -21.177 -20.504 0.600 1.00 0.00 C ATOM 543 CG1 ILE A 38 -20.020 -20.912 1.516 1.00 0.00 C ATOM 544 CG2 ILE A 38 -22.340 -21.476 0.737 1.00 0.00 C ATOM 545 CD1 ILE A 38 -19.817 -19.975 2.685 1.00 0.00 C ATOM 0 H ILE A 38 -19.296 -19.042 -0.165 1.00 0.00 H new ATOM 0 HA ILE A 38 -20.428 -21.429 -1.197 1.00 0.00 H new ATOM 0 HB ILE A 38 -21.523 -19.515 0.902 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -20.204 -21.918 1.894 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -19.101 -20.954 0.931 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -22.661 -21.515 1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -23.169 -21.141 0.114 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -22.024 -22.469 0.417 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -18.981 -20.325 3.291 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -19.602 -18.973 2.315 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -20.721 -19.951 3.293 1.00 0.00 H new ATOM 557 N LYS A 39 -22.264 -18.671 -1.459 1.00 0.00 N ATOM 558 CA LYS A 39 -23.348 -18.050 -2.216 1.00 0.00 C ATOM 559 C LYS A 39 -23.141 -18.221 -3.719 1.00 0.00 C ATOM 560 O LYS A 39 -24.104 -18.282 -4.484 1.00 0.00 O ATOM 561 CB LYS A 39 -23.456 -16.565 -1.869 1.00 0.00 C ATOM 562 CG LYS A 39 -24.879 -16.032 -1.911 1.00 0.00 C ATOM 563 CD LYS A 39 -24.950 -14.596 -1.416 1.00 0.00 C ATOM 564 CE LYS A 39 -26.386 -14.165 -1.163 1.00 0.00 C ATOM 565 NZ LYS A 39 -26.763 -14.303 0.270 1.00 0.00 N ATOM 0 H LYS A 39 -21.874 -18.084 -0.722 1.00 0.00 H new ATOM 0 HA LYS A 39 -24.277 -18.550 -1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -23.045 -16.403 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -22.842 -15.992 -2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -25.259 -16.086 -2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -25.523 -16.662 -1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -24.372 -14.498 -0.497 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -24.494 -13.933 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -26.514 -13.128 -1.474 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -27.059 -14.766 -1.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -27.749 -13.999 0.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -26.666 -15.297 0.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -26.138 -13.710 0.852 1.00 0.00 H new ATOM 579 N ASP A 40 -21.880 -18.304 -4.134 1.00 0.00 N ATOM 580 CA ASP A 40 -21.553 -18.475 -5.545 1.00 0.00 C ATOM 581 C ASP A 40 -21.511 -19.952 -5.915 1.00 0.00 C ATOM 582 O ASP A 40 -21.734 -20.319 -7.070 1.00 0.00 O ATOM 583 CB ASP A 40 -20.211 -17.814 -5.866 1.00 0.00 C ATOM 584 CG ASP A 40 -20.306 -16.302 -5.906 1.00 0.00 C ATOM 585 OD1 ASP A 40 -20.822 -15.713 -4.932 1.00 0.00 O ATOM 586 OD2 ASP A 40 -19.863 -15.706 -6.910 1.00 0.00 O ATOM 0 H ASP A 40 -21.071 -18.256 -3.515 1.00 0.00 H new ATOM 0 HA ASP A 40 -22.333 -17.993 -6.135 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -19.476 -18.109 -5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -19.851 -18.178 -6.828 1.00 0.00 H new ATOM 591 N LYS A 41 -21.235 -20.797 -4.928 1.00 0.00 N ATOM 592 CA LYS A 41 -21.180 -22.234 -5.146 1.00 0.00 C ATOM 593 C LYS A 41 -22.586 -22.797 -5.324 1.00 0.00 C ATOM 594 O LYS A 41 -22.764 -23.906 -5.827 1.00 0.00 O ATOM 595 CB LYS A 41 -20.478 -22.922 -3.975 1.00 0.00 C ATOM 596 CG LYS A 41 -20.047 -24.348 -4.277 1.00 0.00 C ATOM 597 CD LYS A 41 -18.582 -24.413 -4.682 1.00 0.00 C ATOM 598 CE LYS A 41 -18.365 -23.852 -6.078 1.00 0.00 C ATOM 599 NZ LYS A 41 -17.860 -22.452 -6.044 1.00 0.00 N ATOM 0 H LYS A 41 -21.046 -20.509 -3.968 1.00 0.00 H new ATOM 0 HA LYS A 41 -20.610 -22.426 -6.055 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -19.602 -22.338 -3.694 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.147 -22.928 -3.114 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -20.211 -24.973 -3.399 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -20.665 -24.754 -5.077 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -17.980 -23.853 -3.966 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -18.239 -25.447 -4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -17.655 -24.481 -6.615 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -19.303 -23.886 -6.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -17.726 -22.108 -7.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -18.549 -21.846 -5.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -16.952 -22.423 -5.538 1.00 0.00 H new ATOM 613 N TYR A 42 -23.584 -22.019 -4.911 1.00 0.00 N ATOM 614 CA TYR A 42 -24.980 -22.436 -5.030 1.00 0.00 C ATOM 615 C TYR A 42 -25.866 -21.259 -5.424 1.00 0.00 C ATOM 616 O TYR A 42 -26.731 -21.440 -6.308 1.00 0.00 O ATOM 617 CB TYR A 42 -25.480 -23.045 -3.716 1.00 0.00 C ATOM 618 CG TYR A 42 -24.427 -23.835 -2.973 1.00 0.00 C ATOM 619 CD1 TYR A 42 -23.548 -23.204 -2.106 1.00 0.00 C ATOM 620 CD2 TYR A 42 -24.310 -25.208 -3.142 1.00 0.00 C ATOM 621 CE1 TYR A 42 -22.580 -23.915 -1.428 1.00 0.00 C ATOM 622 CE2 TYR A 42 -23.344 -25.929 -2.465 1.00 0.00 C ATOM 623 CZ TYR A 42 -22.481 -25.278 -1.610 1.00 0.00 C ATOM 624 OH TYR A 42 -21.517 -25.991 -0.934 1.00 0.00 O ATOM 625 OXT TYR A 42 -25.689 -20.166 -4.847 1.00 1.00 O ATOM 0 H TYR A 42 -23.453 -21.098 -4.492 1.00 0.00 H new ATOM 0 HA TYR A 42 -25.035 -23.194 -5.812 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -25.844 -22.246 -3.071 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -26.328 -23.696 -3.927 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -23.623 -22.137 -1.959 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -24.984 -25.721 -3.812 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -21.903 -23.406 -0.758 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -23.266 -26.997 -2.605 1.00 0.00 H new ATOM 0 HH TYR A 42 -21.583 -26.939 -1.173 1.00 0.00 H new TER 635 TYR A 42