USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=13 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 37 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 41 LYS NZ :NH3+ 134:sc= 0.174 (180deg=-0.184) USER MOD Set 2.1: A 7 GLN : amide:sc= -0.277 K(o=-0.76,f=-3.6!) USER MOD Set 2.2: A 10 MET CE :methyl -108:sc= -0.484 (180deg=-3.65!) USER MOD Single : A 1 ALA N :NH3+ -98:sc= 0.0364 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 MET CE :methyl -158:sc= -0.39 (180deg=-1.3) USER MOD Single : A 9 HIS : no HE2:sc= -1.68 K(o=-1.7,f=-2.6!) USER MOD Single : A 12 SER OG : rot -91:sc= 0.381 USER MOD Single : A 18 HIS : no HD1:sc= -0.875 K(o=-0.87,f=-2.2!) USER MOD Single : A 19 ASN : amide:sc= -0.0228 K(o=-0.023,f=-1.1) USER MOD Single : A 23 GLN : amide:sc= -0.0899 K(o=-0.09,f=-1) USER MOD Single : A 26 LYS NZ :NH3+ -165:sc= -0.0204 (180deg=-0.255) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 174:sc= -1.02 (180deg=-1.07) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -53.530 19.154 -10.249 1.00 0.00 N ATOM 2 CA ALA A 1 -52.139 19.105 -9.729 1.00 0.00 C ATOM 3 C ALA A 1 -51.127 19.115 -10.869 1.00 0.00 C ATOM 4 O ALA A 1 -51.416 18.653 -11.973 1.00 0.00 O ATOM 5 CB ALA A 1 -51.944 17.869 -8.863 1.00 0.00 C ATOM 0 H1 ALA A 1 -53.880 20.133 -10.214 1.00 0.00 H new ATOM 0 H2 ALA A 1 -53.545 18.816 -11.233 1.00 0.00 H new ATOM 0 H3 ALA A 1 -54.140 18.547 -9.665 1.00 0.00 H new ATOM 0 HA ALA A 1 -51.973 19.994 -9.121 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -50.921 17.845 -8.488 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -52.638 17.900 -8.023 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -52.134 16.975 -9.457 1.00 0.00 H new ATOM 13 N ILE A 2 -49.941 19.646 -10.596 1.00 0.00 N ATOM 14 CA ILE A 2 -48.885 19.718 -11.598 1.00 0.00 C ATOM 15 C ILE A 2 -47.975 18.496 -11.526 1.00 0.00 C ATOM 16 O ILE A 2 -47.868 17.849 -10.484 1.00 0.00 O ATOM 17 CB ILE A 2 -48.032 20.988 -11.429 1.00 0.00 C ATOM 18 CG1 ILE A 2 -48.931 22.220 -11.308 1.00 0.00 C ATOM 19 CG2 ILE A 2 -47.068 21.141 -12.596 1.00 0.00 C ATOM 20 CD1 ILE A 2 -49.437 22.466 -9.904 1.00 0.00 C ATOM 0 H ILE A 2 -49.686 20.034 -9.687 1.00 0.00 H new ATOM 0 HA ILE A 2 -49.376 19.747 -12.571 1.00 0.00 H new ATOM 0 HB ILE A 2 -47.449 20.895 -10.513 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -48.378 23.097 -11.645 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -49.784 22.104 -11.977 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -46.473 22.044 -12.460 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -46.408 20.274 -12.639 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -47.631 21.214 -13.526 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -50.067 23.355 -9.895 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -50.018 21.606 -9.571 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -48.591 22.614 -9.233 1.00 0.00 H new ATOM 32 N GLY A 3 -47.321 18.184 -12.641 1.00 0.00 N ATOM 33 CA GLY A 3 -46.429 17.039 -12.683 1.00 0.00 C ATOM 34 C GLY A 3 -45.078 17.333 -12.060 1.00 0.00 C ATOM 35 O GLY A 3 -44.803 16.920 -10.934 1.00 0.00 O ATOM 0 H GLY A 3 -47.393 18.703 -13.516 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -46.892 16.202 -12.160 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -46.288 16.730 -13.719 1.00 0.00 H new ATOM 39 N ASN A 4 -44.233 18.048 -12.796 1.00 0.00 N ATOM 40 CA ASN A 4 -42.901 18.396 -12.310 1.00 0.00 C ATOM 41 C ASN A 4 -42.075 17.143 -12.028 1.00 0.00 C ATOM 42 O ASN A 4 -41.104 17.188 -11.274 1.00 0.00 O ATOM 43 CB ASN A 4 -43.007 19.251 -11.045 1.00 0.00 C ATOM 44 CG ASN A 4 -42.182 20.520 -11.134 1.00 0.00 C ATOM 45 OD1 ASN A 4 -42.659 21.554 -11.602 1.00 0.00 O ATOM 46 ND2 ASN A 4 -40.934 20.447 -10.683 1.00 0.00 N ATOM 0 H ASN A 4 -44.446 18.398 -13.730 1.00 0.00 H new ATOM 0 HA ASN A 4 -42.396 18.969 -13.087 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -44.051 19.511 -10.872 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -42.678 18.666 -10.186 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -40.331 21.269 -10.717 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -40.580 19.569 -10.303 1.00 0.00 H new ATOM 53 N MET A 5 -42.470 16.026 -12.633 1.00 0.00 N ATOM 54 CA MET A 5 -41.785 14.767 -12.454 1.00 0.00 C ATOM 55 C MET A 5 -40.279 14.915 -12.666 1.00 0.00 C ATOM 56 O MET A 5 -39.809 15.006 -13.800 1.00 0.00 O ATOM 57 CB MET A 5 -42.350 13.716 -13.417 1.00 0.00 C ATOM 58 CG MET A 5 -43.541 14.171 -14.250 1.00 0.00 C ATOM 59 SD MET A 5 -44.162 12.875 -15.339 1.00 0.00 S ATOM 60 CE MET A 5 -42.631 12.240 -16.017 1.00 0.00 C ATOM 0 H MET A 5 -43.274 15.977 -13.259 1.00 0.00 H new ATOM 0 HA MET A 5 -41.950 14.441 -11.427 1.00 0.00 H new ATOM 0 HB2 MET A 5 -41.554 13.401 -14.092 1.00 0.00 H new ATOM 0 HB3 MET A 5 -42.645 12.839 -12.840 1.00 0.00 H new ATOM 0 HG2 MET A 5 -44.341 14.496 -13.585 1.00 0.00 H new ATOM 0 HG3 MET A 5 -43.252 15.035 -14.848 1.00 0.00 H new ATOM 0 HE1 MET A 5 -42.834 11.732 -16.960 1.00 0.00 H new ATOM 0 HE2 MET A 5 -41.940 13.065 -16.190 1.00 0.00 H new ATOM 0 HE3 MET A 5 -42.186 11.536 -15.314 1.00 0.00 H new ATOM 70 N GLU A 6 -39.532 14.938 -11.569 1.00 0.00 N ATOM 71 CA GLU A 6 -38.081 15.069 -11.632 1.00 0.00 C ATOM 72 C GLU A 6 -37.399 14.063 -10.709 1.00 0.00 C ATOM 73 O GLU A 6 -36.248 14.251 -10.314 1.00 0.00 O ATOM 74 CB GLU A 6 -37.661 16.491 -11.254 1.00 0.00 C ATOM 75 CG GLU A 6 -36.386 16.952 -11.944 1.00 0.00 C ATOM 76 CD GLU A 6 -36.440 18.412 -12.352 1.00 0.00 C ATOM 77 OE1 GLU A 6 -37.007 18.706 -13.425 1.00 0.00 O ATOM 78 OE2 GLU A 6 -35.917 19.259 -11.598 1.00 0.00 O ATOM 0 H GLU A 6 -39.908 14.868 -10.623 1.00 0.00 H new ATOM 0 HA GLU A 6 -37.768 14.863 -12.656 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -38.469 17.178 -11.505 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -37.520 16.545 -10.174 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -35.539 16.796 -11.276 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -36.213 16.338 -12.828 1.00 0.00 H new ATOM 85 N GLN A 7 -38.119 12.989 -10.376 1.00 0.00 N ATOM 86 CA GLN A 7 -37.602 11.935 -9.505 1.00 0.00 C ATOM 87 C GLN A 7 -36.720 12.505 -8.387 1.00 0.00 C ATOM 88 O GLN A 7 -35.559 12.122 -8.243 1.00 0.00 O ATOM 89 CB GLN A 7 -36.824 10.919 -10.342 1.00 0.00 C ATOM 90 CG GLN A 7 -36.118 9.848 -9.525 1.00 0.00 C ATOM 91 CD GLN A 7 -36.287 8.461 -10.109 1.00 0.00 C ATOM 92 OE1 GLN A 7 -36.869 8.292 -11.182 1.00 0.00 O ATOM 93 NE2 GLN A 7 -35.780 7.455 -9.404 1.00 0.00 N ATOM 0 H GLN A 7 -39.072 12.827 -10.702 1.00 0.00 H new ATOM 0 HA GLN A 7 -38.446 11.440 -9.026 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -37.511 10.436 -11.037 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -36.084 11.449 -10.941 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -35.056 10.085 -9.464 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -36.506 9.859 -8.507 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -35.306 7.640 -8.520 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -35.865 6.498 -9.747 1.00 0.00 H new ATOM 102 N PRO A 8 -37.265 13.434 -7.580 1.00 0.00 N ATOM 103 CA PRO A 8 -36.532 14.056 -6.481 1.00 0.00 C ATOM 104 C PRO A 8 -36.664 13.280 -5.172 1.00 0.00 C ATOM 105 O PRO A 8 -36.623 13.864 -4.090 1.00 0.00 O ATOM 106 CB PRO A 8 -37.218 15.412 -6.366 1.00 0.00 C ATOM 107 CG PRO A 8 -38.643 15.137 -6.719 1.00 0.00 C ATOM 108 CD PRO A 8 -38.639 13.965 -7.676 1.00 0.00 C ATOM 0 HA PRO A 8 -35.459 14.102 -6.667 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -37.129 15.818 -5.358 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -36.774 16.141 -7.044 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -39.224 14.905 -5.827 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -39.102 16.011 -7.180 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -39.378 13.215 -7.393 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -38.876 14.278 -8.693 1.00 0.00 H new ATOM 116 N HIS A 9 -36.827 11.965 -5.276 1.00 0.00 N ATOM 117 CA HIS A 9 -36.970 11.119 -4.097 1.00 0.00 C ATOM 118 C HIS A 9 -36.379 9.734 -4.342 1.00 0.00 C ATOM 119 O HIS A 9 -36.998 8.890 -4.990 1.00 0.00 O ATOM 120 CB HIS A 9 -38.444 10.994 -3.697 1.00 0.00 C ATOM 121 CG HIS A 9 -39.397 11.087 -4.851 1.00 0.00 C ATOM 122 ND1 HIS A 9 -39.105 10.608 -6.111 1.00 0.00 N ATOM 123 CD2 HIS A 9 -40.644 11.610 -4.929 1.00 0.00 C ATOM 124 CE1 HIS A 9 -40.130 10.833 -6.915 1.00 0.00 C ATOM 125 NE2 HIS A 9 -41.076 11.438 -6.222 1.00 0.00 N ATOM 0 H HIS A 9 -36.863 11.463 -6.163 1.00 0.00 H new ATOM 0 HA HIS A 9 -36.421 11.590 -3.282 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -38.593 10.040 -3.191 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -38.683 11.777 -2.977 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -38.234 10.151 -6.381 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -41.196 12.075 -4.125 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -40.184 10.567 -7.960 1.00 0.00 H new ATOM 134 N MET A 10 -35.178 9.508 -3.817 1.00 0.00 N ATOM 135 CA MET A 10 -34.502 8.227 -3.976 1.00 0.00 C ATOM 136 C MET A 10 -34.159 7.624 -2.617 1.00 0.00 C ATOM 137 O MET A 10 -33.131 6.965 -2.463 1.00 0.00 O ATOM 138 CB MET A 10 -33.229 8.396 -4.807 1.00 0.00 C ATOM 139 CG MET A 10 -33.486 8.900 -6.218 1.00 0.00 C ATOM 140 SD MET A 10 -32.479 8.056 -7.453 1.00 0.00 S ATOM 141 CE MET A 10 -32.622 9.185 -8.835 1.00 0.00 C ATOM 0 H MET A 10 -34.654 10.197 -3.278 1.00 0.00 H new ATOM 0 HA MET A 10 -35.178 7.549 -4.497 1.00 0.00 H new ATOM 0 HB2 MET A 10 -32.562 9.092 -4.297 1.00 0.00 H new ATOM 0 HB3 MET A 10 -32.710 7.439 -4.861 1.00 0.00 H new ATOM 0 HG2 MET A 10 -34.540 8.765 -6.461 1.00 0.00 H new ATOM 0 HG3 MET A 10 -33.283 9.970 -6.260 1.00 0.00 H new ATOM 0 HE1 MET A 10 -33.255 8.741 -9.603 1.00 0.00 H new ATOM 0 HE2 MET A 10 -33.065 10.121 -8.496 1.00 0.00 H new ATOM 0 HE3 MET A 10 -31.633 9.381 -9.249 1.00 0.00 H new ATOM 151 N ASP A 11 -35.026 7.857 -1.635 1.00 0.00 N ATOM 152 CA ASP A 11 -34.826 7.344 -0.282 1.00 0.00 C ATOM 153 C ASP A 11 -33.703 8.096 0.427 1.00 0.00 C ATOM 154 O ASP A 11 -33.915 8.697 1.480 1.00 0.00 O ATOM 155 CB ASP A 11 -34.517 5.844 -0.308 1.00 0.00 C ATOM 156 CG ASP A 11 -35.520 5.061 -1.133 1.00 0.00 C ATOM 157 OD1 ASP A 11 -35.646 5.345 -2.341 1.00 0.00 O ATOM 158 OD2 ASP A 11 -36.179 4.163 -0.567 1.00 0.00 O ATOM 0 H ASP A 11 -35.880 8.402 -1.752 1.00 0.00 H new ATOM 0 HA ASP A 11 -35.752 7.501 0.272 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -33.517 5.689 -0.714 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -34.511 5.459 0.712 1.00 0.00 H new ATOM 163 N SER A 12 -32.512 8.058 -0.157 1.00 0.00 N ATOM 164 CA SER A 12 -31.356 8.735 0.420 1.00 0.00 C ATOM 165 C SER A 12 -30.336 9.083 -0.660 1.00 0.00 C ATOM 166 O SER A 12 -29.892 8.215 -1.411 1.00 0.00 O ATOM 167 CB SER A 12 -30.704 7.857 1.489 1.00 0.00 C ATOM 168 OG SER A 12 -29.619 8.527 2.107 1.00 0.00 O ATOM 0 H SER A 12 -32.321 7.566 -1.030 1.00 0.00 H new ATOM 0 HA SER A 12 -31.701 9.660 0.882 1.00 0.00 H new ATOM 0 HB2 SER A 12 -31.444 7.585 2.242 1.00 0.00 H new ATOM 0 HB3 SER A 12 -30.353 6.929 1.038 1.00 0.00 H new ATOM 0 HG SER A 12 -28.791 8.322 1.625 1.00 0.00 H new ATOM 174 N ARG A 13 -29.969 10.359 -0.731 1.00 0.00 N ATOM 175 CA ARG A 13 -29.001 10.821 -1.717 1.00 0.00 C ATOM 176 C ARG A 13 -27.598 10.335 -1.371 1.00 0.00 C ATOM 177 O ARG A 13 -26.912 9.741 -2.203 1.00 0.00 O ATOM 178 CB ARG A 13 -29.020 12.348 -1.802 1.00 0.00 C ATOM 179 CG ARG A 13 -28.353 12.897 -3.054 1.00 0.00 C ATOM 180 CD ARG A 13 -29.375 13.242 -4.126 1.00 0.00 C ATOM 181 NE ARG A 13 -29.538 14.687 -4.280 1.00 0.00 N ATOM 182 CZ ARG A 13 -30.302 15.251 -5.213 1.00 0.00 C ATOM 183 NH1 ARG A 13 -30.973 14.498 -6.077 1.00 0.00 N ATOM 184 NH2 ARG A 13 -30.394 16.571 -5.284 1.00 0.00 N ATOM 0 H ARG A 13 -30.328 11.090 -0.117 1.00 0.00 H new ATOM 0 HA ARG A 13 -29.279 10.407 -2.686 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -30.054 12.692 -1.771 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -28.520 12.759 -0.925 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -27.777 13.787 -2.800 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -27.649 12.162 -3.444 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -29.064 12.809 -5.077 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -30.335 12.794 -3.870 1.00 0.00 H new ATOM 0 HE ARG A 13 -29.037 15.298 -3.635 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -30.905 13.481 -6.028 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -31.557 14.936 -6.790 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -29.880 17.154 -4.624 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -30.979 17.004 -5.999 1.00 0.00 H new ATOM 198 N ILE A 14 -27.176 10.592 -0.137 1.00 0.00 N ATOM 199 CA ILE A 14 -25.854 10.181 0.320 1.00 0.00 C ATOM 200 C ILE A 14 -25.834 8.693 0.665 1.00 0.00 C ATOM 201 O ILE A 14 -26.878 8.085 0.898 1.00 0.00 O ATOM 202 CB ILE A 14 -25.408 10.996 1.552 1.00 0.00 C ATOM 203 CG1 ILE A 14 -23.975 10.629 1.948 1.00 0.00 C ATOM 204 CG2 ILE A 14 -26.361 10.769 2.716 1.00 0.00 C ATOM 205 CD1 ILE A 14 -23.304 11.667 2.823 1.00 0.00 C ATOM 0 H ILE A 14 -27.731 11.083 0.564 1.00 0.00 H new ATOM 0 HA ILE A 14 -25.158 10.370 -0.498 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.431 12.054 1.292 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -23.985 9.674 2.474 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -23.382 10.489 1.044 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -26.030 11.352 3.576 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -27.365 11.082 2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -26.371 9.711 2.977 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -22.292 11.341 3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.262 12.618 2.292 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -23.874 11.791 3.744 1.00 0.00 H new ATOM 217 N GLY A 15 -24.639 8.115 0.695 1.00 0.00 N ATOM 218 CA GLY A 15 -24.505 6.707 1.013 1.00 0.00 C ATOM 219 C GLY A 15 -23.456 6.000 0.177 1.00 0.00 C ATOM 220 O GLY A 15 -23.424 4.770 0.131 1.00 0.00 O ATOM 0 H GLY A 15 -23.760 8.597 0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.250 6.603 2.068 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.467 6.216 0.868 1.00 0.00 H new ATOM 224 N TRP A 16 -22.595 6.765 -0.485 1.00 0.00 N ATOM 225 CA TRP A 16 -21.544 6.184 -1.315 1.00 0.00 C ATOM 226 C TRP A 16 -20.754 5.147 -0.525 1.00 0.00 C ATOM 227 O TRP A 16 -20.374 4.099 -1.052 1.00 0.00 O ATOM 228 CB TRP A 16 -20.604 7.263 -1.871 1.00 0.00 C ATOM 229 CG TRP A 16 -20.218 8.315 -0.878 1.00 0.00 C ATOM 230 CD1 TRP A 16 -21.009 9.317 -0.397 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.938 8.482 -0.257 1.00 0.00 C ATOM 232 NE1 TRP A 16 -20.305 10.089 0.494 1.00 0.00 N ATOM 233 CE2 TRP A 16 -19.031 9.598 0.597 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.724 7.793 -0.336 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.956 10.041 1.362 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.658 8.234 0.426 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.780 9.349 1.265 1.00 0.00 C ATOM 0 H TRP A 16 -22.603 7.785 -0.464 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.024 5.693 -2.162 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.699 6.783 -2.244 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.085 7.743 -2.723 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -22.039 9.479 -0.676 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.672 10.897 0.997 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.621 6.932 -0.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -18.047 10.901 2.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.715 7.710 0.373 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.928 9.669 1.847 1.00 0.00 H new ATOM 248 N LEU A 17 -20.537 5.438 0.751 1.00 0.00 N ATOM 249 CA LEU A 17 -19.822 4.526 1.637 1.00 0.00 C ATOM 250 C LEU A 17 -20.697 3.324 1.963 1.00 0.00 C ATOM 251 O LEU A 17 -20.210 2.257 2.337 1.00 0.00 O ATOM 252 CB LEU A 17 -19.417 5.236 2.930 1.00 0.00 C ATOM 253 CG LEU A 17 -18.334 6.300 2.769 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.642 7.515 3.630 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.967 5.728 3.118 1.00 0.00 C ATOM 0 H LEU A 17 -20.847 6.301 1.198 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.920 4.188 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.302 5.702 3.363 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -19.068 4.489 3.643 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.318 6.617 1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -17.858 8.261 3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.600 7.940 3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.689 7.216 4.677 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.208 6.501 2.997 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.971 5.381 4.151 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.742 4.892 2.455 1.00 0.00 H new ATOM 267 N HIS A 18 -21.997 3.525 1.813 1.00 0.00 N ATOM 268 CA HIS A 18 -22.986 2.505 2.072 1.00 0.00 C ATOM 269 C HIS A 18 -23.339 1.747 0.795 1.00 0.00 C ATOM 270 O HIS A 18 -24.396 1.124 0.699 1.00 0.00 O ATOM 271 CB HIS A 18 -24.227 3.171 2.647 1.00 0.00 C ATOM 272 CG HIS A 18 -23.957 3.985 3.874 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.049 5.025 3.906 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.481 3.910 5.121 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.025 5.550 5.116 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.885 4.893 5.872 1.00 0.00 N ATOM 0 H HIS A 18 -22.393 4.413 1.504 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.583 1.784 2.783 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.670 3.813 1.886 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -24.964 2.404 2.885 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.228 3.208 5.461 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.407 6.377 5.434 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.076 5.085 6.855 1.00 0.00 H new ATOM 285 N ASN A 19 -22.442 1.810 -0.181 1.00 0.00 N ATOM 286 CA ASN A 19 -22.640 1.140 -1.459 1.00 0.00 C ATOM 287 C ASN A 19 -21.396 0.346 -1.838 1.00 0.00 C ATOM 288 O ASN A 19 -21.482 -0.816 -2.233 1.00 0.00 O ATOM 289 CB ASN A 19 -22.959 2.169 -2.545 1.00 0.00 C ATOM 290 CG ASN A 19 -23.179 1.535 -3.904 1.00 0.00 C ATOM 291 OD1 ASN A 19 -23.450 0.339 -4.009 1.00 0.00 O ATOM 292 ND2 ASN A 19 -23.062 2.339 -4.954 1.00 0.00 N ATOM 0 H ASN A 19 -21.563 2.323 -0.110 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.479 0.450 -1.367 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.851 2.727 -2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -22.141 2.887 -2.611 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -23.198 1.971 -5.896 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -22.836 3.324 -4.819 1.00 0.00 H new ATOM 299 N LEU A 20 -20.237 0.984 -1.707 1.00 0.00 N ATOM 300 CA LEU A 20 -18.970 0.338 -2.026 1.00 0.00 C ATOM 301 C LEU A 20 -18.679 -0.798 -1.051 1.00 0.00 C ATOM 302 O LEU A 20 -17.964 -1.744 -1.381 1.00 0.00 O ATOM 303 CB LEU A 20 -17.831 1.358 -1.992 1.00 0.00 C ATOM 304 CG LEU A 20 -17.694 2.126 -0.678 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.712 1.426 0.249 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.253 3.559 -0.938 1.00 0.00 C ATOM 0 H LEU A 20 -20.150 1.947 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 20 -19.046 -0.079 -3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.893 0.840 -2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.979 2.074 -2.801 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.669 2.150 -0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.627 1.987 1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.069 0.419 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.735 1.370 -0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.161 4.089 0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.289 3.556 -1.447 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -17.992 4.059 -1.563 1.00 0.00 H new ATOM 318 N GLY A 21 -19.239 -0.699 0.153 1.00 0.00 N ATOM 319 CA GLY A 21 -19.027 -1.727 1.154 1.00 0.00 C ATOM 320 C GLY A 21 -19.636 -3.058 0.759 1.00 0.00 C ATOM 321 O GLY A 21 -19.159 -4.115 1.173 1.00 0.00 O ATOM 0 H GLY A 21 -19.834 0.074 0.451 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.957 -1.855 1.317 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.457 -1.401 2.101 1.00 0.00 H new ATOM 325 N ASP A 22 -20.695 -3.008 -0.043 1.00 0.00 N ATOM 326 CA ASP A 22 -21.371 -4.219 -0.493 1.00 0.00 C ATOM 327 C ASP A 22 -20.823 -4.681 -1.838 1.00 0.00 C ATOM 328 O ASP A 22 -20.755 -5.878 -2.115 1.00 0.00 O ATOM 329 CB ASP A 22 -22.878 -3.979 -0.597 1.00 0.00 C ATOM 330 CG ASP A 22 -23.688 -5.177 -0.144 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.417 -5.693 0.961 1.00 0.00 O ATOM 332 OD2 ASP A 22 -24.595 -5.598 -0.892 1.00 0.00 O ATOM 0 H ASP A 22 -21.103 -2.142 -0.394 1.00 0.00 H new ATOM 0 HA ASP A 22 -21.185 -5.002 0.242 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.147 -3.113 0.007 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.134 -3.740 -1.629 1.00 0.00 H new ATOM 337 N GLN A 23 -20.433 -3.722 -2.673 1.00 0.00 N ATOM 338 CA GLN A 23 -19.891 -4.031 -3.992 1.00 0.00 C ATOM 339 C GLN A 23 -18.543 -4.736 -3.873 1.00 0.00 C ATOM 340 O GLN A 23 -18.225 -5.626 -4.663 1.00 0.00 O ATOM 341 CB GLN A 23 -19.737 -2.751 -4.817 1.00 0.00 C ATOM 342 CG GLN A 23 -21.057 -2.060 -5.117 1.00 0.00 C ATOM 343 CD GLN A 23 -21.120 -1.515 -6.530 1.00 0.00 C ATOM 344 OE1 GLN A 23 -20.091 -1.271 -7.160 1.00 0.00 O ATOM 345 NE2 GLN A 23 -22.332 -1.320 -7.036 1.00 0.00 N ATOM 0 H GLN A 23 -20.482 -2.726 -2.460 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.589 -4.699 -4.497 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -19.087 -2.059 -4.281 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -19.240 -2.992 -5.757 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -21.875 -2.765 -4.966 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -21.205 -1.244 -4.410 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -23.158 -1.536 -6.478 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -22.437 -0.954 -7.982 1.00 0.00 H new ATOM 354 N ILE A 24 -17.754 -4.331 -2.885 1.00 0.00 N ATOM 355 CA ILE A 24 -16.441 -4.921 -2.663 1.00 0.00 C ATOM 356 C ILE A 24 -16.558 -6.328 -2.086 1.00 0.00 C ATOM 357 O ILE A 24 -15.808 -7.229 -2.463 1.00 0.00 O ATOM 358 CB ILE A 24 -15.593 -4.049 -1.713 1.00 0.00 C ATOM 359 CG1 ILE A 24 -14.182 -4.622 -1.583 1.00 0.00 C ATOM 360 CG2 ILE A 24 -16.257 -3.949 -0.348 1.00 0.00 C ATOM 361 CD1 ILE A 24 -13.244 -3.744 -0.783 1.00 0.00 C ATOM 0 H ILE A 24 -18.002 -3.595 -2.224 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.947 -4.976 -3.633 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.521 -3.046 -2.134 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.239 -5.603 -1.111 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -13.766 -4.771 -2.579 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -15.646 -3.331 0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -17.244 -3.499 -0.456 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -16.358 -4.946 0.082 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -12.261 -4.213 -0.732 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.157 -2.770 -1.265 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.637 -3.615 0.225 1.00 0.00 H new ATOM 373 N GLY A 25 -17.503 -6.511 -1.170 1.00 0.00 N ATOM 374 CA GLY A 25 -17.699 -7.812 -0.556 1.00 0.00 C ATOM 375 C GLY A 25 -16.547 -8.207 0.345 1.00 0.00 C ATOM 376 O GLY A 25 -15.401 -8.282 -0.097 1.00 0.00 O ATOM 0 H GLY A 25 -18.137 -5.782 -0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.622 -7.802 0.023 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.821 -8.564 -1.336 1.00 0.00 H new ATOM 380 N LYS A 26 -16.852 -8.460 1.614 1.00 0.00 N ATOM 381 CA LYS A 26 -15.834 -8.849 2.582 1.00 0.00 C ATOM 382 C LYS A 26 -15.974 -10.323 2.958 1.00 0.00 C ATOM 383 O LYS A 26 -17.087 -10.841 3.061 1.00 0.00 O ATOM 384 CB LYS A 26 -15.929 -7.979 3.843 1.00 0.00 C ATOM 385 CG LYS A 26 -17.269 -7.282 4.023 1.00 0.00 C ATOM 386 CD LYS A 26 -17.425 -6.725 5.427 1.00 0.00 C ATOM 387 CE LYS A 26 -18.724 -5.951 5.580 1.00 0.00 C ATOM 388 NZ LYS A 26 -18.752 -4.738 4.716 1.00 0.00 N ATOM 0 H LYS A 26 -17.796 -8.402 1.995 1.00 0.00 H new ATOM 0 HA LYS A 26 -14.858 -8.699 2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -15.737 -8.603 4.716 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -15.142 -7.225 3.810 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -17.359 -6.473 3.298 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -18.076 -7.985 3.818 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -17.400 -7.542 6.148 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -16.583 -6.072 5.656 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -19.564 -6.597 5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -18.851 -5.658 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -19.520 -4.109 5.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -17.843 -4.238 4.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -18.912 -5.019 3.728 1.00 0.00 H new ATOM 402 N PRO A 27 -14.843 -11.023 3.167 1.00 0.00 N ATOM 403 CA PRO A 27 -14.854 -12.444 3.534 1.00 0.00 C ATOM 404 C PRO A 27 -15.705 -12.715 4.768 1.00 0.00 C ATOM 405 O PRO A 27 -16.661 -13.490 4.719 1.00 0.00 O ATOM 406 CB PRO A 27 -13.382 -12.752 3.822 1.00 0.00 C ATOM 407 CG PRO A 27 -12.619 -11.723 3.062 1.00 0.00 C ATOM 408 CD PRO A 27 -13.474 -10.487 3.067 1.00 0.00 C ATOM 0 HA PRO A 27 -15.285 -13.063 2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.168 -12.694 4.889 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -13.118 -13.759 3.498 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -11.652 -11.531 3.528 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -12.421 -12.057 2.043 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -13.235 -9.836 3.907 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -13.337 -9.899 2.159 1.00 0.00 H new ATOM 416 N TYR A 28 -15.352 -12.070 5.877 1.00 0.00 N ATOM 417 CA TYR A 28 -16.082 -12.236 7.128 1.00 0.00 C ATOM 418 C TYR A 28 -15.428 -11.429 8.245 1.00 0.00 C ATOM 419 O TYR A 28 -14.346 -11.767 8.717 1.00 0.00 O ATOM 420 CB TYR A 28 -16.171 -13.716 7.525 1.00 0.00 C ATOM 421 CG TYR A 28 -15.028 -14.567 7.011 1.00 0.00 C ATOM 422 CD1 TYR A 28 -13.712 -14.253 7.320 1.00 0.00 C ATOM 423 CD2 TYR A 28 -15.267 -15.683 6.221 1.00 0.00 C ATOM 424 CE1 TYR A 28 -12.667 -15.026 6.859 1.00 0.00 C ATOM 425 CE2 TYR A 28 -14.226 -16.464 5.755 1.00 0.00 C ATOM 426 CZ TYR A 28 -12.927 -16.130 6.076 1.00 0.00 C ATOM 427 OH TYR A 28 -11.886 -16.903 5.614 1.00 0.00 O ATOM 0 H TYR A 28 -14.563 -11.426 5.933 1.00 0.00 H new ATOM 0 HA TYR A 28 -17.094 -11.863 6.974 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -16.202 -13.788 8.612 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -17.110 -14.125 7.152 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -13.503 -13.388 7.932 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -16.283 -15.945 5.966 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -11.649 -14.767 7.111 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -14.429 -17.331 5.143 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.241 -17.643 5.078 1.00 0.00 H new ATOM 437 N ASN A 29 -16.091 -10.356 8.660 1.00 0.00 N ATOM 438 CA ASN A 29 -15.575 -9.494 9.719 1.00 0.00 C ATOM 439 C ASN A 29 -15.343 -10.285 11.005 1.00 0.00 C ATOM 440 O ASN A 29 -16.156 -10.240 11.928 1.00 0.00 O ATOM 441 CB ASN A 29 -16.546 -8.342 9.983 1.00 0.00 C ATOM 442 CG ASN A 29 -15.830 -7.052 10.337 1.00 0.00 C ATOM 443 OD1 ASN A 29 -15.010 -6.552 9.567 1.00 0.00 O ATOM 444 ND2 ASN A 29 -16.138 -6.507 11.509 1.00 0.00 N ATOM 0 H ASN A 29 -16.990 -10.061 8.279 1.00 0.00 H new ATOM 0 HA ASN A 29 -14.619 -9.088 9.389 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -17.163 -8.181 9.099 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -17.218 -8.616 10.796 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -15.689 -5.639 11.802 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -16.824 -6.956 12.116 1.00 0.00 H new ATOM 451 N SER A 30 -14.225 -11.006 11.057 1.00 0.00 N ATOM 452 CA SER A 30 -13.877 -11.812 12.224 1.00 0.00 C ATOM 453 C SER A 30 -15.069 -12.634 12.708 1.00 0.00 C ATOM 454 O SER A 30 -15.196 -12.921 13.898 1.00 0.00 O ATOM 455 CB SER A 30 -13.371 -10.912 13.355 1.00 0.00 C ATOM 456 OG SER A 30 -12.798 -9.722 12.843 1.00 0.00 O ATOM 0 H SER A 30 -13.542 -11.048 10.301 1.00 0.00 H new ATOM 0 HA SER A 30 -13.086 -12.502 11.930 1.00 0.00 H new ATOM 0 HB2 SER A 30 -14.196 -10.664 14.023 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.631 -11.449 13.948 1.00 0.00 H new ATOM 0 HG SER A 30 -12.484 -9.164 13.585 1.00 0.00 H new ATOM 462 N SER A 31 -15.939 -13.011 11.777 1.00 0.00 N ATOM 463 CA SER A 31 -17.120 -13.799 12.108 1.00 0.00 C ATOM 464 C SER A 31 -16.870 -15.285 11.865 1.00 0.00 C ATOM 465 O SER A 31 -16.376 -15.677 10.808 1.00 0.00 O ATOM 466 CB SER A 31 -18.321 -13.328 11.284 1.00 0.00 C ATOM 467 OG SER A 31 -19.229 -12.590 12.084 1.00 0.00 O ATOM 0 H SER A 31 -15.848 -12.783 10.787 1.00 0.00 H new ATOM 0 HA SER A 31 -17.337 -13.655 13.167 1.00 0.00 H new ATOM 0 HB2 SER A 31 -17.977 -12.710 10.454 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.830 -14.189 10.851 1.00 0.00 H new ATOM 0 HG SER A 31 -19.987 -12.299 11.535 1.00 0.00 H new ATOM 473 N GLY A 32 -17.214 -16.105 12.853 1.00 0.00 N ATOM 474 CA GLY A 32 -17.020 -17.538 12.728 1.00 0.00 C ATOM 475 C GLY A 32 -18.056 -18.189 11.831 1.00 0.00 C ATOM 476 O GLY A 32 -17.813 -19.254 11.263 1.00 0.00 O ATOM 0 H GLY A 32 -17.623 -15.803 13.737 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -16.025 -17.733 12.329 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -17.062 -17.995 13.717 1.00 0.00 H new ATOM 480 N LEU A 33 -19.214 -17.548 11.702 1.00 0.00 N ATOM 481 CA LEU A 33 -20.289 -18.071 10.866 1.00 0.00 C ATOM 482 C LEU A 33 -19.824 -18.244 9.424 1.00 0.00 C ATOM 483 O LEU A 33 -18.774 -17.734 9.035 1.00 0.00 O ATOM 484 CB LEU A 33 -21.502 -17.139 10.918 1.00 0.00 C ATOM 485 CG LEU A 33 -22.854 -17.840 11.061 1.00 0.00 C ATOM 486 CD1 LEU A 33 -23.783 -17.033 11.956 1.00 0.00 C ATOM 487 CD2 LEU A 33 -23.487 -18.061 9.693 1.00 0.00 C ATOM 0 H LEU A 33 -19.432 -16.666 12.166 1.00 0.00 H new ATOM 0 HA LEU A 33 -20.575 -19.049 11.254 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.377 -16.451 11.754 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -21.517 -16.537 10.010 1.00 0.00 H new ATOM 0 HG LEU A 33 -22.690 -18.812 11.526 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -24.740 -17.548 12.046 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -23.335 -16.926 12.944 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -23.941 -16.046 11.521 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -24.448 -18.561 9.813 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -23.637 -17.100 9.202 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -22.829 -18.681 9.084 1.00 0.00 H new ATOM 499 N GLY A 34 -20.613 -18.968 8.636 1.00 0.00 N ATOM 500 CA GLY A 34 -20.265 -19.196 7.245 1.00 0.00 C ATOM 501 C GLY A 34 -20.316 -20.664 6.869 1.00 0.00 C ATOM 502 O GLY A 34 -21.386 -21.272 6.863 1.00 0.00 O ATOM 0 H GLY A 34 -21.487 -19.401 8.936 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -20.948 -18.636 6.606 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -19.263 -18.810 7.056 1.00 0.00 H new ATOM 506 N GLY A 35 -19.156 -21.232 6.553 1.00 0.00 N ATOM 507 CA GLY A 35 -19.095 -22.633 6.178 1.00 0.00 C ATOM 508 C GLY A 35 -17.760 -23.268 6.522 1.00 0.00 C ATOM 509 O GLY A 35 -16.740 -22.581 6.574 1.00 0.00 O ATOM 0 H GLY A 35 -18.258 -20.748 6.550 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -19.893 -23.176 6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -19.274 -22.727 5.107 1.00 0.00 H new ATOM 513 N PRO A 36 -17.736 -24.591 6.762 1.00 0.00 N ATOM 514 CA PRO A 36 -16.502 -25.307 7.103 1.00 0.00 C ATOM 515 C PRO A 36 -15.536 -25.388 5.926 1.00 0.00 C ATOM 516 O PRO A 36 -14.324 -25.270 6.095 1.00 0.00 O ATOM 517 CB PRO A 36 -16.994 -26.703 7.489 1.00 0.00 C ATOM 518 CG PRO A 36 -18.291 -26.859 6.775 1.00 0.00 C ATOM 519 CD PRO A 36 -18.904 -25.488 6.723 1.00 0.00 C ATOM 0 HA PRO A 36 -15.945 -24.805 7.894 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -16.282 -27.471 7.188 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -17.123 -26.793 8.568 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -18.138 -27.256 5.772 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -18.943 -27.558 7.299 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -19.491 -25.344 5.816 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -19.573 -25.314 7.566 1.00 0.00 H new ATOM 527 N SER A 37 -16.084 -25.589 4.731 1.00 0.00 N ATOM 528 CA SER A 37 -15.269 -25.683 3.524 1.00 0.00 C ATOM 529 C SER A 37 -14.434 -24.422 3.336 1.00 0.00 C ATOM 530 O SER A 37 -13.239 -24.493 3.053 1.00 0.00 O ATOM 531 CB SER A 37 -16.158 -25.910 2.300 1.00 0.00 C ATOM 532 OG SER A 37 -15.563 -26.829 1.400 1.00 0.00 O ATOM 0 H SER A 37 -17.087 -25.690 4.573 1.00 0.00 H new ATOM 0 HA SER A 37 -14.594 -26.531 3.634 1.00 0.00 H new ATOM 0 HB2 SER A 37 -17.131 -26.286 2.618 1.00 0.00 H new ATOM 0 HB3 SER A 37 -16.333 -24.961 1.793 1.00 0.00 H new ATOM 0 HG SER A 37 -16.152 -26.958 0.627 1.00 0.00 H new ATOM 538 N ILE A 38 -15.073 -23.267 3.499 1.00 0.00 N ATOM 539 CA ILE A 38 -14.389 -21.990 3.352 1.00 0.00 C ATOM 540 C ILE A 38 -13.391 -21.769 4.482 1.00 0.00 C ATOM 541 O ILE A 38 -12.192 -21.605 4.245 1.00 0.00 O ATOM 542 CB ILE A 38 -15.387 -20.819 3.330 1.00 0.00 C ATOM 543 CG1 ILE A 38 -16.509 -21.094 2.325 1.00 0.00 C ATOM 544 CG2 ILE A 38 -14.675 -19.517 2.998 1.00 0.00 C ATOM 545 CD1 ILE A 38 -17.813 -21.506 2.973 1.00 0.00 C ATOM 0 H ILE A 38 -16.063 -23.191 3.733 1.00 0.00 H new ATOM 0 HA ILE A 38 -13.857 -22.023 2.401 1.00 0.00 H new ATOM 0 HB ILE A 38 -15.830 -20.722 4.321 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.677 -20.199 1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -16.188 -21.880 1.641 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -15.397 -18.700 2.987 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -13.912 -19.317 3.751 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -14.205 -19.599 2.018 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -18.562 -21.684 2.202 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -17.661 -22.419 3.549 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -18.157 -20.712 3.636 1.00 0.00 H new ATOM 557 N LYS A 39 -13.891 -21.771 5.714 1.00 0.00 N ATOM 558 CA LYS A 39 -13.042 -21.571 6.884 1.00 0.00 C ATOM 559 C LYS A 39 -11.803 -22.464 6.819 1.00 0.00 C ATOM 560 O LYS A 39 -10.745 -22.110 7.341 1.00 0.00 O ATOM 561 CB LYS A 39 -13.831 -21.856 8.165 1.00 0.00 C ATOM 562 CG LYS A 39 -13.970 -20.645 9.075 1.00 0.00 C ATOM 563 CD LYS A 39 -13.227 -20.842 10.388 1.00 0.00 C ATOM 564 CE LYS A 39 -13.191 -19.562 11.205 1.00 0.00 C ATOM 565 NZ LYS A 39 -14.358 -19.455 12.123 1.00 0.00 N ATOM 0 H LYS A 39 -14.879 -21.909 5.928 1.00 0.00 H new ATOM 0 HA LYS A 39 -12.714 -20.532 6.893 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -14.825 -22.215 7.898 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -13.339 -22.659 8.714 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -13.584 -19.761 8.567 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -15.025 -20.461 9.278 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -13.710 -21.630 10.966 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -12.209 -21.174 10.185 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -12.269 -19.528 11.785 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -13.178 -18.703 10.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -14.244 -18.621 12.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -15.231 -19.360 11.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -14.416 -20.310 12.712 1.00 0.00 H new ATOM 579 N ASP A 40 -11.941 -23.615 6.170 1.00 0.00 N ATOM 580 CA ASP A 40 -10.832 -24.550 6.032 1.00 0.00 C ATOM 581 C ASP A 40 -9.989 -24.208 4.810 1.00 0.00 C ATOM 582 O ASP A 40 -8.794 -24.502 4.764 1.00 0.00 O ATOM 583 CB ASP A 40 -11.350 -25.985 5.928 1.00 0.00 C ATOM 584 CG ASP A 40 -11.530 -26.635 7.285 1.00 0.00 C ATOM 585 OD1 ASP A 40 -10.589 -26.573 8.103 1.00 0.00 O ATOM 586 OD2 ASP A 40 -12.615 -27.204 7.532 1.00 0.00 O ATOM 0 H ASP A 40 -12.809 -23.922 5.732 1.00 0.00 H new ATOM 0 HA ASP A 40 -10.206 -24.467 6.920 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -12.303 -25.987 5.398 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -10.654 -26.577 5.334 1.00 0.00 H new ATOM 591 N LYS A 41 -10.614 -23.568 3.827 1.00 0.00 N ATOM 592 CA LYS A 41 -9.917 -23.168 2.615 1.00 0.00 C ATOM 593 C LYS A 41 -8.979 -22.003 2.910 1.00 0.00 C ATOM 594 O LYS A 41 -8.054 -21.727 2.146 1.00 0.00 O ATOM 595 CB LYS A 41 -10.919 -22.777 1.528 1.00 0.00 C ATOM 596 CG LYS A 41 -10.431 -23.066 0.117 1.00 0.00 C ATOM 597 CD LYS A 41 -10.800 -24.474 -0.322 1.00 0.00 C ATOM 598 CE LYS A 41 -12.214 -24.532 -0.878 1.00 0.00 C ATOM 599 NZ LYS A 41 -13.181 -25.075 0.116 1.00 0.00 N ATOM 0 H LYS A 41 -11.602 -23.316 3.848 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.328 -24.012 2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.853 -23.313 1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -11.141 -21.713 1.616 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -10.864 -22.343 -0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.349 -22.941 0.072 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -10.096 -24.816 -1.080 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -10.713 -25.155 0.525 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -12.527 -23.532 -1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -12.227 -25.154 -1.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -14.032 -24.477 0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -13.445 -26.045 -0.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -12.742 -25.083 1.059 1.00 0.00 H new ATOM 613 N TYR A 42 -9.223 -21.328 4.031 1.00 0.00 N ATOM 614 CA TYR A 42 -8.395 -20.195 4.437 1.00 0.00 C ATOM 615 C TYR A 42 -8.136 -20.224 5.940 1.00 0.00 C ATOM 616 O TYR A 42 -6.951 -20.290 6.332 1.00 0.00 O ATOM 617 CB TYR A 42 -9.063 -18.872 4.052 1.00 0.00 C ATOM 618 CG TYR A 42 -9.789 -18.923 2.727 1.00 0.00 C ATOM 619 CD1 TYR A 42 -11.102 -19.362 2.656 1.00 0.00 C ATOM 620 CD2 TYR A 42 -9.160 -18.541 1.549 1.00 0.00 C ATOM 621 CE1 TYR A 42 -11.772 -19.418 1.450 1.00 0.00 C ATOM 622 CE2 TYR A 42 -9.821 -18.592 0.338 1.00 0.00 C ATOM 623 CZ TYR A 42 -11.127 -19.034 0.294 1.00 0.00 C ATOM 624 OH TYR A 42 -11.792 -19.090 -0.910 1.00 0.00 O ATOM 625 OXT TYR A 42 -9.116 -20.181 6.711 1.00 1.00 O ATOM 0 H TYR A 42 -9.985 -21.545 4.673 1.00 0.00 H new ATOM 0 HA TYR A 42 -7.441 -20.274 3.915 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.769 -18.591 4.833 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -8.305 -18.090 4.011 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.610 -19.665 3.560 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -8.136 -18.198 1.581 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.796 -19.761 1.413 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -9.319 -18.288 -0.569 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.197 -18.784 -1.627 1.00 0.00 H new TER 635 TYR A 42