USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 331 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 NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 39 HIS HD1 : A 39 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.497 K(o=-0.5,f=-4!) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 13 LYS NZ :NH3+ 161:sc= -0.0593 (180deg=-0.458) USER MOD Single : A 16 GLN : amide:sc= -0.725 X(o=-0.72,f=-0.43) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 174:sc= 0.643 (180deg=0.623) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.46) USER MOD Single : A 40 CYS SG : rot -99:sc= -2.01! USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 28.226 -13.640 -28.958 1.00 0.00 N ATOM 2 CA ASN A 1 27.585 -14.929 -29.197 1.00 0.00 C ATOM 3 C ASN A 1 28.626 -16.039 -29.108 1.00 0.00 C ATOM 4 O ASN A 1 29.459 -16.187 -30.004 1.00 0.00 O ATOM 5 CB ASN A 1 26.888 -14.926 -30.583 1.00 0.00 C ATOM 6 CG ASN A 1 26.155 -16.224 -30.954 1.00 0.00 C ATOM 7 OD1 ASN A 1 26.538 -17.331 -30.573 1.00 0.00 O ATOM 8 ND2 ASN A 1 25.088 -16.096 -31.703 1.00 0.00 N ATOM 0 H1 ASN A 1 27.516 -12.883 -29.019 1.00 0.00 H new ATOM 0 H2 ASN A 1 28.656 -13.636 -28.011 1.00 0.00 H new ATOM 0 H3 ASN A 1 28.964 -13.481 -29.674 1.00 0.00 H new ATOM 0 HA ASN A 1 26.824 -15.107 -28.438 1.00 0.00 H new ATOM 0 HB2 ASN A 1 26.172 -14.104 -30.609 1.00 0.00 H new ATOM 0 HB3 ASN A 1 27.637 -14.721 -31.347 1.00 0.00 H new ATOM 0 HD21 ASN A 1 24.558 -16.922 -31.981 1.00 0.00 H new ATOM 0 HD22 ASN A 1 24.787 -15.170 -32.008 1.00 0.00 H new ATOM 17 N PRO A 2 28.636 -16.812 -28.002 1.00 0.00 N ATOM 18 CA PRO A 2 29.567 -17.926 -27.851 1.00 0.00 C ATOM 19 C PRO A 2 29.214 -19.109 -28.787 1.00 0.00 C ATOM 20 O PRO A 2 29.969 -19.438 -29.714 1.00 0.00 O ATOM 21 CB PRO A 2 29.436 -18.326 -26.371 1.00 0.00 C ATOM 22 CG PRO A 2 28.111 -17.796 -25.924 1.00 0.00 C ATOM 23 CD PRO A 2 27.784 -16.619 -26.804 1.00 0.00 C ATOM 0 HA PRO A 2 30.585 -17.647 -28.123 1.00 0.00 H new ATOM 0 HB2 PRO A 2 29.485 -19.408 -26.252 1.00 0.00 H new ATOM 0 HB3 PRO A 2 30.247 -17.903 -25.778 1.00 0.00 H new ATOM 0 HG2 PRO A 2 27.342 -18.564 -26.006 1.00 0.00 H new ATOM 0 HG3 PRO A 2 28.150 -17.495 -24.877 1.00 0.00 H new ATOM 0 HD2 PRO A 2 26.726 -16.600 -27.067 1.00 0.00 H new ATOM 0 HD3 PRO A 2 28.006 -15.675 -26.306 1.00 0.00 H new ATOM 31 N ASN A 3 28.063 -19.714 -28.555 1.00 0.00 N ATOM 32 CA ASN A 3 27.580 -20.846 -29.369 1.00 0.00 C ATOM 33 C ASN A 3 26.107 -20.672 -29.693 1.00 0.00 C ATOM 34 O ASN A 3 25.544 -21.395 -30.512 1.00 0.00 O ATOM 35 CB ASN A 3 27.777 -22.192 -28.640 1.00 0.00 C ATOM 36 CG ASN A 3 27.079 -22.250 -27.287 1.00 0.00 C ATOM 37 OD1 ASN A 3 25.891 -22.574 -27.190 1.00 0.00 O ATOM 38 ND2 ASN A 3 27.812 -21.966 -26.231 1.00 0.00 N ATOM 0 H ASN A 3 27.429 -19.445 -27.803 1.00 0.00 H new ATOM 0 HA ASN A 3 28.165 -20.857 -30.289 1.00 0.00 H new ATOM 0 HB2 ASN A 3 27.401 -22.998 -29.270 1.00 0.00 H new ATOM 0 HB3 ASN A 3 28.843 -22.369 -28.499 1.00 0.00 H new ATOM 0 HD21 ASN A 3 27.401 -22.010 -25.298 1.00 0.00 H new ATOM 0 HD22 ASN A 3 28.791 -21.702 -26.345 1.00 0.00 H new ATOM 45 N ALA A 4 25.508 -19.696 -29.066 1.00 0.00 N ATOM 46 CA ALA A 4 24.113 -19.398 -29.180 1.00 0.00 C ATOM 47 C ALA A 4 23.928 -18.058 -28.534 1.00 0.00 C ATOM 48 O ALA A 4 24.882 -17.554 -27.915 1.00 0.00 O ATOM 49 CB ALA A 4 23.278 -20.453 -28.458 1.00 0.00 C ATOM 0 H ALA A 4 26.002 -19.063 -28.437 1.00 0.00 H new ATOM 0 HA ALA A 4 23.791 -19.392 -30.221 1.00 0.00 H new ATOM 0 HB1 ALA A 4 22.220 -20.209 -28.556 1.00 0.00 H new ATOM 0 HB2 ALA A 4 23.467 -21.431 -28.899 1.00 0.00 H new ATOM 0 HB3 ALA A 4 23.550 -20.472 -27.403 1.00 0.00 H new ATOM 55 N GLN A 5 22.759 -17.477 -28.655 1.00 0.00 N ATOM 56 CA GLN A 5 22.495 -16.194 -28.047 1.00 0.00 C ATOM 57 C GLN A 5 22.311 -16.385 -26.555 1.00 0.00 C ATOM 58 O GLN A 5 21.313 -16.963 -26.096 1.00 0.00 O ATOM 59 CB GLN A 5 21.278 -15.516 -28.676 1.00 0.00 C ATOM 60 CG GLN A 5 21.422 -15.283 -30.169 1.00 0.00 C ATOM 61 CD GLN A 5 20.235 -14.565 -30.781 1.00 0.00 C ATOM 62 OE1 GLN A 5 19.106 -14.673 -30.310 1.00 0.00 O ATOM 63 NE2 GLN A 5 20.476 -13.843 -31.840 1.00 0.00 N ATOM 0 H GLN A 5 21.973 -17.873 -29.170 1.00 0.00 H new ATOM 0 HA GLN A 5 23.344 -15.534 -28.223 1.00 0.00 H new ATOM 0 HB2 GLN A 5 20.396 -16.130 -28.495 1.00 0.00 H new ATOM 0 HB3 GLN A 5 21.108 -14.560 -28.181 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.325 -14.701 -30.353 1.00 0.00 H new ATOM 0 HG3 GLN A 5 21.554 -16.243 -30.668 1.00 0.00 H new ATOM 0 HE21 GLN A 5 21.426 -13.775 -32.205 1.00 0.00 H new ATOM 0 HE22 GLN A 5 19.715 -13.347 -32.303 1.00 0.00 H new ATOM 72 N LEU A 6 23.282 -15.953 -25.817 1.00 0.00 N ATOM 73 CA LEU A 6 23.309 -16.118 -24.400 1.00 0.00 C ATOM 74 C LEU A 6 23.110 -14.796 -23.701 1.00 0.00 C ATOM 75 O LEU A 6 23.902 -13.876 -23.859 1.00 0.00 O ATOM 76 CB LEU A 6 24.647 -16.754 -23.969 1.00 0.00 C ATOM 77 CG LEU A 6 24.886 -16.919 -22.454 1.00 0.00 C ATOM 78 CD1 LEU A 6 23.849 -17.834 -21.823 1.00 0.00 C ATOM 79 CD2 LEU A 6 26.290 -17.441 -22.188 1.00 0.00 C ATOM 0 H LEU A 6 24.096 -15.465 -26.191 1.00 0.00 H new ATOM 0 HA LEU A 6 22.491 -16.780 -24.114 1.00 0.00 H new ATOM 0 HB2 LEU A 6 24.720 -17.738 -24.433 1.00 0.00 H new ATOM 0 HB3 LEU A 6 25.457 -16.149 -24.376 1.00 0.00 H new ATOM 0 HG LEU A 6 24.785 -15.936 -21.994 1.00 0.00 H new ATOM 0 HD11 LEU A 6 24.048 -17.928 -20.755 1.00 0.00 H new ATOM 0 HD12 LEU A 6 22.854 -17.414 -21.971 1.00 0.00 H new ATOM 0 HD13 LEU A 6 23.900 -18.818 -22.289 1.00 0.00 H new ATOM 0 HD21 LEU A 6 26.440 -17.551 -21.114 1.00 0.00 H new ATOM 0 HD22 LEU A 6 26.416 -18.409 -22.673 1.00 0.00 H new ATOM 0 HD23 LEU A 6 27.021 -16.738 -22.586 1.00 0.00 H new ATOM 91 N ILE A 7 22.035 -14.697 -22.981 1.00 0.00 N ATOM 92 CA ILE A 7 21.794 -13.578 -22.119 1.00 0.00 C ATOM 93 C ILE A 7 21.623 -14.158 -20.745 1.00 0.00 C ATOM 94 O ILE A 7 20.547 -14.678 -20.424 1.00 0.00 O ATOM 95 CB ILE A 7 20.522 -12.758 -22.490 1.00 0.00 C ATOM 96 CG1 ILE A 7 20.595 -12.250 -23.937 1.00 0.00 C ATOM 97 CG2 ILE A 7 20.353 -11.575 -21.520 1.00 0.00 C ATOM 98 CD1 ILE A 7 19.377 -11.459 -24.364 1.00 0.00 C ATOM 0 H ILE A 7 21.293 -15.396 -22.974 1.00 0.00 H new ATOM 0 HA ILE A 7 22.626 -12.878 -22.202 1.00 0.00 H new ATOM 0 HB ILE A 7 19.657 -13.416 -22.405 1.00 0.00 H new ATOM 0 HG12 ILE A 7 21.481 -11.625 -24.050 1.00 0.00 H new ATOM 0 HG13 ILE A 7 20.718 -13.101 -24.606 1.00 0.00 H new ATOM 0 HG21 ILE A 7 19.461 -11.009 -21.789 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.251 -11.951 -20.502 1.00 0.00 H new ATOM 0 HG23 ILE A 7 21.227 -10.926 -21.582 1.00 0.00 H new ATOM 0 HD11 ILE A 7 19.499 -11.132 -25.397 1.00 0.00 H new ATOM 0 HD12 ILE A 7 18.489 -12.086 -24.284 1.00 0.00 H new ATOM 0 HD13 ILE A 7 19.265 -10.588 -23.719 1.00 0.00 H new ATOM 110 N GLU A 8 22.693 -14.127 -19.971 1.00 0.00 N ATOM 111 CA GLU A 8 22.715 -14.730 -18.650 1.00 0.00 C ATOM 112 C GLU A 8 21.673 -14.096 -17.774 1.00 0.00 C ATOM 113 O GLU A 8 21.741 -12.896 -17.482 1.00 0.00 O ATOM 114 CB GLU A 8 24.082 -14.575 -18.005 1.00 0.00 C ATOM 115 CG GLU A 8 25.216 -15.239 -18.750 1.00 0.00 C ATOM 116 CD GLU A 8 26.530 -15.027 -18.053 1.00 0.00 C ATOM 117 OE1 GLU A 8 27.212 -14.011 -18.341 1.00 0.00 O ATOM 118 OE2 GLU A 8 26.913 -15.853 -17.204 1.00 0.00 O ATOM 0 H GLU A 8 23.571 -13.683 -20.240 1.00 0.00 H new ATOM 0 HA GLU A 8 22.499 -15.793 -18.761 1.00 0.00 H new ATOM 0 HB2 GLU A 8 24.303 -13.512 -17.908 1.00 0.00 H new ATOM 0 HB3 GLU A 8 24.040 -14.985 -16.996 1.00 0.00 H new ATOM 0 HG2 GLU A 8 25.018 -16.307 -18.839 1.00 0.00 H new ATOM 0 HG3 GLU A 8 25.271 -14.839 -19.763 1.00 0.00 H new ATOM 125 N ASP A 9 20.708 -14.896 -17.401 1.00 0.00 N ATOM 126 CA ASP A 9 19.579 -14.459 -16.602 1.00 0.00 C ATOM 127 C ASP A 9 19.959 -14.250 -15.148 1.00 0.00 C ATOM 128 O ASP A 9 20.379 -15.198 -14.460 1.00 0.00 O ATOM 129 CB ASP A 9 18.416 -15.468 -16.685 1.00 0.00 C ATOM 130 CG ASP A 9 17.788 -15.547 -18.056 1.00 0.00 C ATOM 131 OD1 ASP A 9 16.955 -14.672 -18.396 1.00 0.00 O ATOM 132 OD2 ASP A 9 18.102 -16.501 -18.821 1.00 0.00 O ATOM 0 H ASP A 9 20.679 -15.886 -17.645 1.00 0.00 H new ATOM 0 HA ASP A 9 19.258 -13.503 -17.015 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.781 -16.456 -16.403 1.00 0.00 H new ATOM 0 HB3 ASP A 9 17.652 -15.191 -15.959 1.00 0.00 H new ATOM 137 N PRO A 10 19.896 -13.007 -14.664 1.00 0.00 N ATOM 138 CA PRO A 10 20.086 -12.709 -13.267 1.00 0.00 C ATOM 139 C PRO A 10 18.782 -12.950 -12.520 1.00 0.00 C ATOM 140 O PRO A 10 17.693 -12.683 -13.051 1.00 0.00 O ATOM 141 CB PRO A 10 20.441 -11.208 -13.241 1.00 0.00 C ATOM 142 CG PRO A 10 20.425 -10.753 -14.670 1.00 0.00 C ATOM 143 CD PRO A 10 19.645 -11.782 -15.433 1.00 0.00 C ATOM 0 HA PRO A 10 20.854 -13.325 -12.799 1.00 0.00 H new ATOM 0 HB2 PRO A 10 19.721 -10.647 -12.645 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.421 -11.047 -12.791 1.00 0.00 H new ATOM 0 HG2 PRO A 10 19.963 -9.770 -14.759 1.00 0.00 H new ATOM 0 HG3 PRO A 10 21.439 -10.665 -15.061 1.00 0.00 H new ATOM 0 HD2 PRO A 10 18.583 -11.539 -15.473 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.991 -11.872 -16.463 1.00 0.00 H new ATOM 151 N LEU A 11 18.866 -13.464 -11.327 1.00 0.00 N ATOM 152 CA LEU A 11 17.681 -13.705 -10.550 1.00 0.00 C ATOM 153 C LEU A 11 17.213 -12.401 -9.950 1.00 0.00 C ATOM 154 O LEU A 11 17.833 -11.876 -9.023 1.00 0.00 O ATOM 155 CB LEU A 11 17.940 -14.744 -9.455 1.00 0.00 C ATOM 156 CG LEU A 11 18.409 -16.122 -9.934 1.00 0.00 C ATOM 157 CD1 LEU A 11 18.628 -17.039 -8.758 1.00 0.00 C ATOM 158 CD2 LEU A 11 17.409 -16.738 -10.906 1.00 0.00 C ATOM 0 H LEU A 11 19.740 -13.724 -10.870 1.00 0.00 H new ATOM 0 HA LEU A 11 16.904 -14.106 -11.200 1.00 0.00 H new ATOM 0 HB2 LEU A 11 18.690 -14.344 -8.772 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.023 -14.874 -8.881 1.00 0.00 H new ATOM 0 HG LEU A 11 19.354 -15.991 -10.461 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.961 -18.014 -9.114 1.00 0.00 H new ATOM 0 HD12 LEU A 11 19.387 -16.614 -8.101 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.695 -17.153 -8.207 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.769 -17.715 -11.228 1.00 0.00 H new ATOM 0 HD22 LEU A 11 16.444 -16.852 -10.412 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.298 -16.088 -11.774 1.00 0.00 H new ATOM 170 N ASP A 12 16.174 -11.853 -10.527 1.00 0.00 N ATOM 171 CA ASP A 12 15.603 -10.585 -10.093 1.00 0.00 C ATOM 172 C ASP A 12 15.030 -10.693 -8.689 1.00 0.00 C ATOM 173 O ASP A 12 14.512 -11.754 -8.297 1.00 0.00 O ATOM 174 CB ASP A 12 14.534 -10.119 -11.093 1.00 0.00 C ATOM 175 CG ASP A 12 13.795 -8.870 -10.674 1.00 0.00 C ATOM 176 OD1 ASP A 12 14.440 -7.824 -10.450 1.00 0.00 O ATOM 177 OD2 ASP A 12 12.546 -8.913 -10.578 1.00 0.00 O ATOM 0 H ASP A 12 15.689 -12.272 -11.321 1.00 0.00 H new ATOM 0 HA ASP A 12 16.398 -9.840 -10.063 1.00 0.00 H new ATOM 0 HB2 ASP A 12 15.009 -9.940 -12.058 1.00 0.00 H new ATOM 0 HB3 ASP A 12 13.812 -10.923 -11.237 1.00 0.00 H new ATOM 182 N LYS A 13 15.167 -9.626 -7.941 1.00 0.00 N ATOM 183 CA LYS A 13 14.693 -9.536 -6.570 1.00 0.00 C ATOM 184 C LYS A 13 13.208 -9.539 -6.598 1.00 0.00 C ATOM 185 O LYS A 13 12.596 -8.751 -7.320 1.00 0.00 O ATOM 186 CB LYS A 13 15.204 -8.230 -5.957 1.00 0.00 C ATOM 187 CG LYS A 13 15.125 -8.073 -4.432 1.00 0.00 C ATOM 188 CD LYS A 13 13.719 -7.850 -3.914 1.00 0.00 C ATOM 189 CE LYS A 13 13.717 -7.590 -2.422 1.00 0.00 C ATOM 190 NZ LYS A 13 14.474 -6.369 -2.081 1.00 0.00 N ATOM 0 H LYS A 13 15.620 -8.774 -8.270 1.00 0.00 H new ATOM 0 HA LYS A 13 15.054 -10.374 -5.974 1.00 0.00 H new ATOM 0 HB2 LYS A 13 16.246 -8.107 -6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 13 14.646 -7.409 -6.407 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.538 -8.965 -3.962 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.751 -7.234 -4.129 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.268 -7.005 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.105 -8.724 -4.134 1.00 0.00 H new ATOM 0 HE2 LYS A 13 12.690 -7.492 -2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.151 -8.445 -1.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.196 -6.041 -1.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.493 -6.578 -2.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 14.267 -5.626 -2.779 1.00 0.00 H new ATOM 204 N PRO A 14 12.596 -10.403 -5.832 1.00 0.00 N ATOM 205 CA PRO A 14 11.192 -10.472 -5.817 1.00 0.00 C ATOM 206 C PRO A 14 10.584 -9.478 -4.825 1.00 0.00 C ATOM 207 O PRO A 14 10.922 -9.438 -3.635 1.00 0.00 O ATOM 208 CB PRO A 14 10.977 -11.917 -5.407 1.00 0.00 C ATOM 209 CG PRO A 14 12.056 -12.182 -4.420 1.00 0.00 C ATOM 210 CD PRO A 14 13.228 -11.397 -4.917 1.00 0.00 C ATOM 0 HA PRO A 14 10.714 -10.208 -6.761 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.991 -12.063 -4.967 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.047 -12.588 -6.263 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.763 -11.865 -3.419 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.288 -13.246 -4.363 1.00 0.00 H new ATOM 0 HD2 PRO A 14 13.765 -10.912 -4.102 1.00 0.00 H new ATOM 0 HD3 PRO A 14 13.946 -12.029 -5.440 1.00 0.00 H new ATOM 218 N ILE A 15 9.703 -8.682 -5.333 1.00 0.00 N ATOM 219 CA ILE A 15 8.963 -7.739 -4.538 1.00 0.00 C ATOM 220 C ILE A 15 7.504 -8.087 -4.682 1.00 0.00 C ATOM 221 O ILE A 15 7.049 -8.404 -5.783 1.00 0.00 O ATOM 222 CB ILE A 15 9.203 -6.269 -5.004 1.00 0.00 C ATOM 223 CG1 ILE A 15 10.708 -5.945 -5.013 1.00 0.00 C ATOM 224 CG2 ILE A 15 8.453 -5.288 -4.094 1.00 0.00 C ATOM 225 CD1 ILE A 15 11.046 -4.555 -5.512 1.00 0.00 C ATOM 0 H ILE A 15 9.468 -8.662 -6.325 1.00 0.00 H new ATOM 0 HA ILE A 15 9.292 -7.800 -3.501 1.00 0.00 H new ATOM 0 HB ILE A 15 8.819 -6.164 -6.019 1.00 0.00 H new ATOM 0 HG12 ILE A 15 11.098 -6.060 -4.002 1.00 0.00 H new ATOM 0 HG13 ILE A 15 11.221 -6.677 -5.637 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.632 -4.268 -4.433 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.385 -5.501 -4.131 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.809 -5.397 -3.070 1.00 0.00 H new ATOM 0 HD11 ILE A 15 12.126 -4.411 -5.485 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.690 -4.439 -6.536 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.565 -3.813 -4.875 1.00 0.00 H new ATOM 237 N GLN A 16 6.792 -8.098 -3.588 1.00 0.00 N ATOM 238 CA GLN A 16 5.387 -8.435 -3.599 1.00 0.00 C ATOM 239 C GLN A 16 4.546 -7.216 -3.340 1.00 0.00 C ATOM 240 O GLN A 16 4.971 -6.294 -2.613 1.00 0.00 O ATOM 241 CB GLN A 16 5.092 -9.570 -2.621 1.00 0.00 C ATOM 242 CG GLN A 16 5.758 -10.874 -3.033 1.00 0.00 C ATOM 243 CD GLN A 16 5.231 -11.391 -4.362 1.00 0.00 C ATOM 244 OE1 GLN A 16 4.287 -12.177 -4.403 1.00 0.00 O ATOM 245 NE2 GLN A 16 5.795 -10.918 -5.448 1.00 0.00 N ATOM 0 H GLN A 16 7.164 -7.875 -2.665 1.00 0.00 H new ATOM 0 HA GLN A 16 5.121 -8.799 -4.591 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.435 -9.288 -1.626 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.014 -9.720 -2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.835 -10.723 -3.105 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.592 -11.625 -2.261 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.577 -10.267 -5.375 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.452 -11.201 -6.366 1.00 0.00 H new ATOM 254 N TYR A 17 3.386 -7.192 -3.956 1.00 0.00 N ATOM 255 CA TYR A 17 2.500 -6.055 -3.914 1.00 0.00 C ATOM 256 C TYR A 17 1.129 -6.491 -3.466 1.00 0.00 C ATOM 257 O TYR A 17 0.580 -7.469 -3.984 1.00 0.00 O ATOM 258 CB TYR A 17 2.368 -5.426 -5.319 1.00 0.00 C ATOM 259 CG TYR A 17 3.672 -4.970 -5.941 1.00 0.00 C ATOM 260 CD1 TYR A 17 4.565 -5.890 -6.467 1.00 0.00 C ATOM 261 CD2 TYR A 17 4.009 -3.630 -5.995 1.00 0.00 C ATOM 262 CE1 TYR A 17 5.753 -5.501 -7.023 1.00 0.00 C ATOM 263 CE2 TYR A 17 5.202 -3.225 -6.557 1.00 0.00 C ATOM 264 CZ TYR A 17 6.071 -4.162 -7.065 1.00 0.00 C ATOM 265 OH TYR A 17 7.255 -3.758 -7.630 1.00 0.00 O ATOM 0 H TYR A 17 3.028 -7.972 -4.507 1.00 0.00 H new ATOM 0 HA TYR A 17 2.914 -5.326 -3.217 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.900 -6.153 -5.983 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.694 -4.571 -5.256 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.317 -6.941 -6.437 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.331 -2.892 -5.593 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.434 -6.236 -7.425 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.453 -2.175 -6.598 1.00 0.00 H new ATOM 0 HH TYR A 17 7.325 -2.782 -7.580 1.00 0.00 H new ATOM 275 N ARG A 18 0.579 -5.784 -2.529 1.00 0.00 N ATOM 276 CA ARG A 18 -0.772 -6.025 -2.087 1.00 0.00 C ATOM 277 C ARG A 18 -1.598 -4.811 -2.408 1.00 0.00 C ATOM 278 O ARG A 18 -1.170 -3.699 -2.149 1.00 0.00 O ATOM 279 CB ARG A 18 -0.856 -6.337 -0.578 1.00 0.00 C ATOM 280 CG ARG A 18 -0.222 -5.292 0.341 1.00 0.00 C ATOM 281 CD ARG A 18 -0.625 -5.519 1.788 1.00 0.00 C ATOM 282 NE ARG A 18 -2.055 -5.217 2.012 1.00 0.00 N ATOM 283 CZ ARG A 18 -2.905 -5.934 2.766 1.00 0.00 C ATOM 284 NH1 ARG A 18 -2.494 -7.032 3.393 1.00 0.00 N ATOM 285 NH2 ARG A 18 -4.161 -5.546 2.894 1.00 0.00 N ATOM 0 H ARG A 18 1.049 -5.020 -2.044 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.151 -6.904 -2.608 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.905 -6.449 -0.305 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.375 -7.298 -0.395 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.863 -5.335 0.252 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.528 -4.294 0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.424 -6.554 2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.015 -4.892 2.438 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.431 -4.388 1.552 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.525 -7.338 3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.148 -7.569 3.963 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.485 -4.703 2.421 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.807 -6.090 3.466 1.00 0.00 H new ATOM 299 N VAL A 19 -2.733 -4.992 -3.014 1.00 0.00 N ATOM 300 CA VAL A 19 -3.570 -3.851 -3.297 1.00 0.00 C ATOM 301 C VAL A 19 -4.214 -3.333 -2.029 1.00 0.00 C ATOM 302 O VAL A 19 -4.651 -4.109 -1.172 1.00 0.00 O ATOM 303 CB VAL A 19 -4.644 -4.093 -4.401 1.00 0.00 C ATOM 304 CG1 VAL A 19 -3.992 -4.361 -5.746 1.00 0.00 C ATOM 305 CG2 VAL A 19 -5.595 -5.226 -4.030 1.00 0.00 C ATOM 0 H VAL A 19 -3.100 -5.894 -3.318 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.900 -3.094 -3.705 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.235 -3.180 -4.479 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.764 -4.526 -6.498 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.384 -3.503 -6.033 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.360 -5.246 -5.674 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.327 -5.362 -4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.029 -6.148 -3.897 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.110 -4.980 -3.101 1.00 0.00 H new ATOM 315 N CYS A 20 -4.178 -2.042 -1.880 1.00 0.00 N ATOM 316 CA CYS A 20 -4.802 -1.385 -0.770 1.00 0.00 C ATOM 317 C CYS A 20 -6.301 -1.517 -0.888 1.00 0.00 C ATOM 318 O CYS A 20 -6.874 -1.151 -1.910 1.00 0.00 O ATOM 319 CB CYS A 20 -4.429 0.092 -0.736 1.00 0.00 C ATOM 320 SG CYS A 20 -5.263 1.006 0.602 1.00 0.00 S ATOM 0 H CYS A 20 -3.711 -1.410 -2.531 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.455 -1.854 0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.350 0.186 -0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.683 0.547 -1.693 1.00 0.00 H new ATOM 325 N GLU A 21 -6.921 -2.021 0.155 1.00 0.00 N ATOM 326 CA GLU A 21 -8.369 -2.243 0.211 1.00 0.00 C ATOM 327 C GLU A 21 -9.129 -0.928 0.001 1.00 0.00 C ATOM 328 O GLU A 21 -10.245 -0.919 -0.508 1.00 0.00 O ATOM 329 CB GLU A 21 -8.809 -2.817 1.583 1.00 0.00 C ATOM 330 CG GLU A 21 -7.906 -3.890 2.198 1.00 0.00 C ATOM 331 CD GLU A 21 -6.648 -3.299 2.795 1.00 0.00 C ATOM 332 OE1 GLU A 21 -6.724 -2.693 3.873 1.00 0.00 O ATOM 333 OE2 GLU A 21 -5.578 -3.372 2.162 1.00 0.00 O ATOM 0 H GLU A 21 -6.435 -2.297 1.008 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.601 -2.956 -0.580 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.886 -1.990 2.289 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -9.809 -3.236 1.472 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.456 -4.427 2.971 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.637 -4.619 1.433 1.00 0.00 H new ATOM 340 N LYS A 22 -8.519 0.167 0.398 1.00 0.00 N ATOM 341 CA LYS A 22 -9.159 1.461 0.328 1.00 0.00 C ATOM 342 C LYS A 22 -8.924 2.123 -1.040 1.00 0.00 C ATOM 343 O LYS A 22 -9.868 2.493 -1.729 1.00 0.00 O ATOM 344 CB LYS A 22 -8.620 2.335 1.499 1.00 0.00 C ATOM 345 CG LYS A 22 -9.323 3.682 1.778 1.00 0.00 C ATOM 346 CD LYS A 22 -9.006 4.768 0.761 1.00 0.00 C ATOM 347 CE LYS A 22 -9.647 6.079 1.160 1.00 0.00 C ATOM 348 NZ LYS A 22 -9.389 7.160 0.185 1.00 0.00 N ATOM 0 H LYS A 22 -7.572 0.186 0.776 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.239 1.351 0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.666 1.739 2.410 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.567 2.541 1.306 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.401 3.520 1.798 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.035 4.032 2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.926 4.895 0.682 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.365 4.467 -0.223 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.723 5.937 1.262 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.271 6.380 2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.932 8.006 0.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.374 7.388 0.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.679 6.848 -0.764 1.00 0.00 H new ATOM 362 N CYS A 23 -7.680 2.212 -1.447 1.00 0.00 N ATOM 363 CA CYS A 23 -7.342 2.986 -2.638 1.00 0.00 C ATOM 364 C CYS A 23 -7.297 2.142 -3.922 1.00 0.00 C ATOM 365 O CYS A 23 -7.283 2.690 -5.018 1.00 0.00 O ATOM 366 CB CYS A 23 -6.006 3.676 -2.419 1.00 0.00 C ATOM 367 SG CYS A 23 -5.874 4.531 -0.805 1.00 0.00 S ATOM 0 H CYS A 23 -6.887 1.767 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.136 3.719 -2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.209 2.937 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.846 4.400 -3.218 1.00 0.00 H new ATOM 372 N GLY A 24 -7.266 0.819 -3.776 1.00 0.00 N ATOM 373 CA GLY A 24 -7.180 -0.081 -4.926 1.00 0.00 C ATOM 374 C GLY A 24 -5.906 0.125 -5.730 1.00 0.00 C ATOM 375 O GLY A 24 -5.924 0.174 -6.968 1.00 0.00 O ATOM 0 H GLY A 24 -7.299 0.346 -2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.225 -1.114 -4.580 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.044 0.076 -5.572 1.00 0.00 H new ATOM 379 N LYS A 25 -4.818 0.284 -5.025 1.00 0.00 N ATOM 380 CA LYS A 25 -3.517 0.467 -5.620 1.00 0.00 C ATOM 381 C LYS A 25 -2.562 -0.564 -5.071 1.00 0.00 C ATOM 382 O LYS A 25 -2.648 -0.891 -3.880 1.00 0.00 O ATOM 383 CB LYS A 25 -2.991 1.874 -5.362 1.00 0.00 C ATOM 384 CG LYS A 25 -3.768 2.944 -6.110 1.00 0.00 C ATOM 385 CD LYS A 25 -3.102 4.286 -6.000 1.00 0.00 C ATOM 386 CE LYS A 25 -3.194 4.870 -4.595 1.00 0.00 C ATOM 387 NZ LYS A 25 -2.504 6.169 -4.484 1.00 0.00 N ATOM 0 H LYS A 25 -4.808 0.290 -4.005 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.604 0.338 -6.699 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.034 2.082 -4.293 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.942 1.923 -5.654 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.855 2.665 -7.160 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.781 3.005 -5.711 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.054 4.192 -6.283 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.562 4.976 -6.707 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.242 4.993 -4.323 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.760 4.168 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.593 6.527 -3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.498 6.049 -4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.934 6.848 -5.144 1.00 0.00 H new ATOM 401 N PRO A 26 -1.680 -1.129 -5.913 1.00 0.00 N ATOM 402 CA PRO A 26 -0.711 -2.138 -5.482 1.00 0.00 C ATOM 403 C PRO A 26 0.404 -1.537 -4.626 1.00 0.00 C ATOM 404 O PRO A 26 1.187 -0.694 -5.085 1.00 0.00 O ATOM 405 CB PRO A 26 -0.153 -2.692 -6.797 1.00 0.00 C ATOM 406 CG PRO A 26 -0.325 -1.590 -7.784 1.00 0.00 C ATOM 407 CD PRO A 26 -1.559 -0.833 -7.364 1.00 0.00 C ATOM 0 HA PRO A 26 -1.169 -2.902 -4.854 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.896 -2.970 -6.695 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.691 -3.588 -7.108 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.547 -0.937 -7.793 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.437 -1.986 -8.793 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.454 0.236 -7.547 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.439 -1.165 -7.915 1.00 0.00 H new ATOM 415 N LEU A 27 0.450 -1.941 -3.389 1.00 0.00 N ATOM 416 CA LEU A 27 1.438 -1.456 -2.468 1.00 0.00 C ATOM 417 C LEU A 27 2.531 -2.480 -2.362 1.00 0.00 C ATOM 418 O LEU A 27 2.262 -3.635 -2.012 1.00 0.00 O ATOM 419 CB LEU A 27 0.836 -1.286 -1.067 1.00 0.00 C ATOM 420 CG LEU A 27 -0.538 -0.622 -0.958 1.00 0.00 C ATOM 421 CD1 LEU A 27 -0.905 -0.436 0.497 1.00 0.00 C ATOM 422 CD2 LEU A 27 -0.592 0.692 -1.711 1.00 0.00 C ATOM 0 H LEU A 27 -0.199 -2.619 -2.989 1.00 0.00 H new ATOM 0 HA LEU A 27 1.810 -0.497 -2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 27 0.769 -2.273 -0.609 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.538 -0.704 -0.469 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.271 -1.280 -1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.884 0.037 0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.935 -1.407 0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.161 0.196 0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.585 1.130 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.151 1.377 -1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.381 0.516 -2.766 1.00 0.00 H new ATOM 434 N ALA A 28 3.737 -2.100 -2.686 1.00 0.00 N ATOM 435 CA ALA A 28 4.862 -2.987 -2.513 1.00 0.00 C ATOM 436 C ALA A 28 5.140 -3.132 -1.032 1.00 0.00 C ATOM 437 O ALA A 28 4.879 -2.208 -0.268 1.00 0.00 O ATOM 438 CB ALA A 28 6.090 -2.428 -3.209 1.00 0.00 C ATOM 0 H ALA A 28 3.969 -1.184 -3.071 1.00 0.00 H new ATOM 0 HA ALA A 28 4.629 -3.958 -2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.929 -3.109 -3.069 1.00 0.00 H new ATOM 0 HB2 ALA A 28 5.886 -2.318 -4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.337 -1.455 -2.785 1.00 0.00 H new ATOM 444 N LEU A 29 5.670 -4.277 -0.622 1.00 0.00 N ATOM 445 CA LEU A 29 6.048 -4.510 0.795 1.00 0.00 C ATOM 446 C LEU A 29 7.037 -3.435 1.283 1.00 0.00 C ATOM 447 O LEU A 29 7.099 -3.102 2.462 1.00 0.00 O ATOM 448 CB LEU A 29 6.673 -5.904 0.968 1.00 0.00 C ATOM 449 CG LEU A 29 5.786 -7.107 0.608 1.00 0.00 C ATOM 450 CD1 LEU A 29 6.557 -8.404 0.789 1.00 0.00 C ATOM 451 CD2 LEU A 29 4.516 -7.124 1.455 1.00 0.00 C ATOM 0 H LEU A 29 5.854 -5.068 -1.239 1.00 0.00 H new ATOM 0 HA LEU A 29 5.140 -4.451 1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.575 -5.951 0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.986 -6.010 2.007 1.00 0.00 H new ATOM 0 HG LEU A 29 5.495 -7.012 -0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.916 -9.247 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.432 -8.401 0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.876 -8.496 1.827 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.907 -7.985 1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.783 -7.190 2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.950 -6.209 1.281 1.00 0.00 H new ATOM 463 N THR A 30 7.778 -2.897 0.358 1.00 0.00 N ATOM 464 CA THR A 30 8.723 -1.850 0.611 1.00 0.00 C ATOM 465 C THR A 30 8.011 -0.496 0.924 1.00 0.00 C ATOM 466 O THR A 30 8.529 0.326 1.684 1.00 0.00 O ATOM 467 CB THR A 30 9.594 -1.708 -0.644 1.00 0.00 C ATOM 468 OG1 THR A 30 10.069 -3.018 -1.012 1.00 0.00 O ATOM 469 CG2 THR A 30 10.780 -0.795 -0.401 1.00 0.00 C ATOM 0 H THR A 30 7.740 -3.183 -0.620 1.00 0.00 H new ATOM 0 HA THR A 30 9.325 -2.102 1.484 1.00 0.00 H new ATOM 0 HB THR A 30 8.994 -1.268 -1.441 1.00 0.00 H new ATOM 0 HG1 THR A 30 10.627 -2.950 -1.814 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.373 -0.719 -1.312 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.425 0.195 -0.116 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.396 -1.204 0.400 1.00 0.00 H new ATOM 477 N ALA A 31 6.805 -0.314 0.405 1.00 0.00 N ATOM 478 CA ALA A 31 6.102 0.969 0.510 1.00 0.00 C ATOM 479 C ALA A 31 4.836 0.874 1.356 1.00 0.00 C ATOM 480 O ALA A 31 4.076 1.852 1.472 1.00 0.00 O ATOM 481 CB ALA A 31 5.752 1.465 -0.882 1.00 0.00 C ATOM 0 H ALA A 31 6.287 -1.037 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 31 6.770 1.671 1.009 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.229 2.419 -0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.666 1.596 -1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.110 0.737 -1.377 1.00 0.00 H new ATOM 487 N ILE A 32 4.621 -0.281 1.961 1.00 0.00 N ATOM 488 CA ILE A 32 3.408 -0.539 2.728 1.00 0.00 C ATOM 489 C ILE A 32 3.244 0.435 3.913 1.00 0.00 C ATOM 490 O ILE A 32 2.159 0.983 4.112 1.00 0.00 O ATOM 491 CB ILE A 32 3.314 -2.039 3.206 1.00 0.00 C ATOM 492 CG1 ILE A 32 2.005 -2.326 3.960 1.00 0.00 C ATOM 493 CG2 ILE A 32 4.498 -2.433 4.069 1.00 0.00 C ATOM 494 CD1 ILE A 32 0.753 -2.148 3.134 1.00 0.00 C ATOM 0 H ILE A 32 5.275 -1.063 1.937 1.00 0.00 H new ATOM 0 HA ILE A 32 2.576 -0.361 2.047 1.00 0.00 H new ATOM 0 HB ILE A 32 3.328 -2.644 2.300 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.034 -3.349 4.336 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.949 -1.669 4.828 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.394 -3.473 4.377 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.419 -2.314 3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.533 -1.795 4.952 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.121 -2.371 3.746 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.694 -1.119 2.779 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.781 -2.825 2.280 1.00 0.00 H new ATOM 506 N VAL A 33 4.329 0.710 4.628 1.00 0.00 N ATOM 507 CA VAL A 33 4.268 1.529 5.833 1.00 0.00 C ATOM 508 C VAL A 33 3.968 2.977 5.466 1.00 0.00 C ATOM 509 O VAL A 33 3.076 3.612 6.058 1.00 0.00 O ATOM 510 CB VAL A 33 5.595 1.462 6.648 1.00 0.00 C ATOM 511 CG1 VAL A 33 5.452 2.173 7.986 1.00 0.00 C ATOM 512 CG2 VAL A 33 6.042 0.021 6.853 1.00 0.00 C ATOM 0 H VAL A 33 5.264 0.377 4.393 1.00 0.00 H new ATOM 0 HA VAL A 33 3.468 1.132 6.458 1.00 0.00 H new ATOM 0 HB VAL A 33 6.363 1.976 6.070 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.392 2.111 8.534 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.199 3.220 7.817 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.662 1.699 8.567 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.970 0.006 7.424 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.272 -0.525 7.397 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.205 -0.451 5.884 1.00 0.00 H new ATOM 522 N ASP A 34 4.694 3.473 4.471 1.00 0.00 N ATOM 523 CA ASP A 34 4.525 4.841 3.968 1.00 0.00 C ATOM 524 C ASP A 34 3.112 5.056 3.535 1.00 0.00 C ATOM 525 O ASP A 34 2.433 5.995 3.991 1.00 0.00 O ATOM 526 CB ASP A 34 5.472 5.139 2.797 1.00 0.00 C ATOM 527 CG ASP A 34 6.919 5.266 3.202 1.00 0.00 C ATOM 528 OD1 ASP A 34 7.613 4.235 3.314 1.00 0.00 O ATOM 529 OD2 ASP A 34 7.412 6.402 3.381 1.00 0.00 O ATOM 0 H ASP A 34 5.418 2.942 3.987 1.00 0.00 H new ATOM 0 HA ASP A 34 4.771 5.523 4.782 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.380 4.345 2.056 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.157 6.064 2.313 1.00 0.00 H new ATOM 534 N HIS A 35 2.633 4.156 2.706 1.00 0.00 N ATOM 535 CA HIS A 35 1.304 4.269 2.202 1.00 0.00 C ATOM 536 C HIS A 35 0.254 4.184 3.321 1.00 0.00 C ATOM 537 O HIS A 35 -0.543 5.077 3.446 1.00 0.00 O ATOM 538 CB HIS A 35 1.016 3.274 1.062 1.00 0.00 C ATOM 539 CG HIS A 35 -0.378 3.416 0.510 1.00 0.00 C ATOM 540 ND1 HIS A 35 -0.686 4.116 -0.627 1.00 0.00 N ATOM 541 CD2 HIS A 35 -1.537 2.967 0.995 1.00 0.00 C ATOM 542 CE1 HIS A 35 -1.990 4.102 -0.824 1.00 0.00 C ATOM 543 NE2 HIS A 35 -2.547 3.405 0.184 1.00 0.00 N ATOM 0 H HIS A 35 3.151 3.343 2.373 1.00 0.00 H new ATOM 0 HA HIS A 35 1.225 5.265 1.766 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.738 3.427 0.260 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.156 2.257 1.428 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.007 4.579 -1.231 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.657 2.359 1.880 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.516 4.566 -1.645 1.00 0.00 H new ATOM 551 N LEU A 36 0.267 3.138 4.152 1.00 0.00 N ATOM 552 CA LEU A 36 -0.792 3.008 5.178 1.00 0.00 C ATOM 553 C LEU A 36 -0.787 4.162 6.184 1.00 0.00 C ATOM 554 O LEU A 36 -1.828 4.518 6.750 1.00 0.00 O ATOM 555 CB LEU A 36 -0.834 1.603 5.857 1.00 0.00 C ATOM 556 CG LEU A 36 0.441 1.066 6.550 1.00 0.00 C ATOM 557 CD1 LEU A 36 0.788 1.822 7.827 1.00 0.00 C ATOM 558 CD2 LEU A 36 0.302 -0.416 6.839 1.00 0.00 C ATOM 0 H LEU A 36 0.964 2.393 4.145 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.734 3.088 4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.630 1.621 6.601 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.125 0.879 5.096 1.00 0.00 H new ATOM 0 HG LEU A 36 1.265 1.227 5.855 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.691 1.399 8.266 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.956 2.873 7.593 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.035 1.735 8.536 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.207 -0.778 7.326 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.553 -0.580 7.494 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.152 -0.956 5.904 1.00 0.00 H new ATOM 570 N GLU A 37 0.367 4.760 6.376 1.00 0.00 N ATOM 571 CA GLU A 37 0.482 5.884 7.253 1.00 0.00 C ATOM 572 C GLU A 37 0.006 7.179 6.593 1.00 0.00 C ATOM 573 O GLU A 37 -0.644 7.995 7.239 1.00 0.00 O ATOM 574 CB GLU A 37 1.918 6.038 7.752 1.00 0.00 C ATOM 575 CG GLU A 37 2.151 7.262 8.623 1.00 0.00 C ATOM 576 CD GLU A 37 3.561 7.349 9.117 1.00 0.00 C ATOM 577 OE1 GLU A 37 4.454 7.724 8.338 1.00 0.00 O ATOM 578 OE2 GLU A 37 3.801 7.031 10.301 1.00 0.00 O ATOM 0 H GLU A 37 1.240 4.478 5.930 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.169 5.692 8.106 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.191 5.147 8.318 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.586 6.086 6.892 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.912 8.161 8.054 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.471 7.234 9.475 1.00 0.00 H new ATOM 585 N ASN A 38 0.252 7.349 5.308 1.00 0.00 N ATOM 586 CA ASN A 38 0.021 8.638 4.706 1.00 0.00 C ATOM 587 C ASN A 38 -1.187 8.618 3.822 1.00 0.00 C ATOM 588 O ASN A 38 -1.588 9.649 3.260 1.00 0.00 O ATOM 589 CB ASN A 38 1.276 9.058 3.934 1.00 0.00 C ATOM 590 CG ASN A 38 1.233 10.456 3.342 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.623 11.379 3.896 1.00 0.00 O ATOM 592 ND2 ASN A 38 1.883 10.621 2.222 1.00 0.00 N ATOM 0 H ASN A 38 0.603 6.628 4.678 1.00 0.00 H new ATOM 0 HA ASN A 38 -0.178 9.370 5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.134 8.990 4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.443 8.344 3.127 1.00 0.00 H new ATOM 0 HD21 ASN A 38 1.900 11.536 1.772 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.374 9.835 1.797 1.00 0.00 H new ATOM 599 N HIS A 39 -1.809 7.480 3.712 1.00 0.00 N ATOM 600 CA HIS A 39 -2.913 7.399 2.829 1.00 0.00 C ATOM 601 C HIS A 39 -4.132 8.111 3.404 1.00 0.00 C ATOM 602 O HIS A 39 -4.247 8.240 4.630 1.00 0.00 O ATOM 603 CB HIS A 39 -3.214 5.973 2.323 1.00 0.00 C ATOM 604 CG HIS A 39 -4.067 5.050 3.190 1.00 0.00 C ATOM 605 ND1 HIS A 39 -4.752 3.946 2.655 1.00 0.00 N ATOM 606 CD2 HIS A 39 -4.335 5.046 4.516 1.00 0.00 C ATOM 607 CE1 HIS A 39 -5.416 3.346 3.650 1.00 0.00 C ATOM 608 NE2 HIS A 39 -5.162 3.994 4.764 1.00 0.00 N ATOM 0 H HIS A 39 -1.573 6.623 4.211 1.00 0.00 H new ATOM 0 HA HIS A 39 -2.624 7.936 1.926 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.706 6.063 1.354 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.260 5.475 2.151 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.961 5.750 5.245 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -6.052 2.478 3.554 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -5.531 3.745 5.682 1.00 0.00 H new ATOM 616 N CYS A 40 -5.005 8.564 2.543 1.00 0.00 N ATOM 617 CA CYS A 40 -6.183 9.295 2.956 1.00 0.00 C ATOM 618 C CYS A 40 -7.097 8.450 3.819 1.00 0.00 C ATOM 619 O CYS A 40 -7.700 7.477 3.351 1.00 0.00 O ATOM 620 CB CYS A 40 -6.940 9.809 1.744 1.00 0.00 C ATOM 621 SG CYS A 40 -8.468 10.684 2.126 1.00 0.00 S ATOM 0 H CYS A 40 -4.923 8.439 1.534 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.847 10.141 3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.287 10.475 1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.173 8.966 1.094 1.00 0.00 H new ATOM 0 HG CYS A 40 -9.479 9.882 1.966 1.00 0.00 H new ATOM 627 N ALA A 41 -7.165 8.806 5.073 1.00 0.00 N ATOM 628 CA ALA A 41 -8.030 8.164 6.007 1.00 0.00 C ATOM 629 C ALA A 41 -9.203 9.080 6.309 1.00 0.00 C ATOM 630 O ALA A 41 -9.014 10.281 6.590 1.00 0.00 O ATOM 631 CB ALA A 41 -7.275 7.817 7.283 1.00 0.00 C ATOM 0 H ALA A 41 -6.610 9.562 5.474 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.402 7.234 5.577 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.951 7.328 7.984 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.450 7.146 7.046 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.883 8.729 7.733 1.00 0.00 H new ATOM 637 N GLY A 42 -10.392 8.566 6.192 1.00 0.00 N ATOM 638 CA GLY A 42 -11.558 9.338 6.544 1.00 0.00 C ATOM 639 C GLY A 42 -12.368 9.764 5.352 1.00 0.00 C ATOM 640 O GLY A 42 -13.586 9.954 5.459 1.00 0.00 O ATOM 0 H GLY A 42 -10.585 7.622 5.858 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.188 8.749 7.211 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.246 10.223 7.098 1.00 0.00 H new ATOM 644 N ALA A 43 -11.719 9.921 4.226 1.00 0.00 N ATOM 645 CA ALA A 43 -12.398 10.315 3.018 1.00 0.00 C ATOM 646 C ALA A 43 -12.259 9.219 1.989 1.00 0.00 C ATOM 647 O ALA A 43 -11.169 8.674 1.801 1.00 0.00 O ATOM 648 CB ALA A 43 -11.847 11.629 2.487 1.00 0.00 C ATOM 0 H ALA A 43 -10.714 9.781 4.121 1.00 0.00 H new ATOM 0 HA ALA A 43 -13.454 10.469 3.237 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.377 11.904 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.984 12.410 3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.785 11.517 2.270 1.00 0.00 H new ATOM 654 N SER A 44 -13.339 8.893 1.349 1.00 0.00 N ATOM 655 CA SER A 44 -13.362 7.842 0.380 1.00 0.00 C ATOM 656 C SER A 44 -12.874 8.376 -0.965 1.00 0.00 C ATOM 657 O SER A 44 -11.670 8.220 -1.273 1.00 0.00 O ATOM 658 CB SER A 44 -14.779 7.278 0.279 1.00 0.00 C ATOM 659 OG SER A 44 -15.260 6.888 1.571 1.00 0.00 O ATOM 660 OXT SER A 44 -13.662 8.999 -1.692 1.00 0.00 O ATOM 0 H SER A 44 -14.239 9.354 1.486 1.00 0.00 H new ATOM 0 HA SER A 44 -12.695 7.035 0.683 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.444 8.026 -0.152 1.00 0.00 H new ATOM 0 HB3 SER A 44 -14.787 6.419 -0.393 1.00 0.00 H new ATOM 0 HG SER A 44 -16.169 6.531 1.488 1.00 0.00 H new TER 666 SER A 44 HETATM 667 ZN ZN A 101 -4.572 3.244 0.666 1.00 0.00 ZN