USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 432 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 23 ASN : amide:sc= -4.78! C(o=-3.8!,f=-6.2!) USER MOD Set 1.2: A 47 THR OG1 : rot 60:sc= 0.978 USER MOD Set 2.1: A 44 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 55 SER OG : rot -122:sc= -2.14! USER MOD Set 3.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 2 SER OG : rot 180:sc= -0.289 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -1.67! K(o=-1.7!,f=0.41) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.92! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0209 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.0206) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.37 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 159:sc= -0.34 (180deg=-1.52) USER MOD Single : A 32 GLN : amide:sc= -0.405 X(o=-0.4,f=-0.066) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 135:sc= 0.113 USER MOD Single : A 41 THR OG1 : rot -160:sc= -0.133 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 134:sc= -1.2! USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.214 2.504 -23.839 1.00 0.00 N ATOM 2 CA GLY A 1 7.529 2.427 -25.159 1.00 0.00 C ATOM 3 C GLY A 1 6.696 1.146 -25.230 1.00 0.00 C ATOM 4 O GLY A 1 7.088 0.173 -25.841 1.00 0.00 O ATOM 0 H1 GLY A 1 8.780 3.375 -23.792 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.504 2.511 -23.079 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.837 1.680 -23.723 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.888 3.298 -25.299 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.265 2.440 -25.963 1.00 0.00 H new ATOM 10 N SER A 2 5.548 1.140 -24.609 1.00 0.00 N ATOM 11 CA SER A 2 4.689 -0.079 -24.642 1.00 0.00 C ATOM 12 C SER A 2 3.211 0.316 -24.684 1.00 0.00 C ATOM 13 O SER A 2 2.873 1.479 -24.776 1.00 0.00 O ATOM 14 CB SER A 2 5.006 -0.821 -23.344 1.00 0.00 C ATOM 15 OG SER A 2 6.325 -0.494 -22.926 1.00 0.00 O ATOM 0 H SER A 2 5.168 1.925 -24.081 1.00 0.00 H new ATOM 0 HA SER A 2 4.879 -0.694 -25.522 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.289 -0.547 -22.570 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.916 -1.897 -23.495 1.00 0.00 H new ATOM 0 HG SER A 2 6.531 -0.967 -22.093 1.00 0.00 H new ATOM 21 N HIS A 3 2.330 -0.643 -24.615 1.00 0.00 N ATOM 22 CA HIS A 3 0.876 -0.320 -24.647 1.00 0.00 C ATOM 23 C HIS A 3 0.284 -0.439 -23.242 1.00 0.00 C ATOM 24 O HIS A 3 -0.472 -1.344 -22.949 1.00 0.00 O ATOM 25 CB HIS A 3 0.258 -1.360 -25.580 1.00 0.00 C ATOM 26 CG HIS A 3 -0.828 -0.714 -26.395 1.00 0.00 C ATOM 27 ND1 HIS A 3 -2.172 -0.918 -26.128 1.00 0.00 N ATOM 28 CD2 HIS A 3 -0.784 0.137 -27.471 1.00 0.00 C ATOM 29 CE1 HIS A 3 -2.877 -0.204 -27.026 1.00 0.00 C ATOM 30 NE2 HIS A 3 -2.078 0.458 -27.868 1.00 0.00 N ATOM 0 H HIS A 3 2.553 -1.635 -24.538 1.00 0.00 H new ATOM 0 HA HIS A 3 0.684 0.696 -24.990 1.00 0.00 H new ATOM 0 HB2 HIS A 3 1.022 -1.776 -26.236 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -0.150 -2.188 -25.001 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.118 0.502 -27.939 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.956 -0.170 -27.061 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -2.357 1.068 -28.637 1.00 0.00 H new ATOM 38 N MET A 4 0.623 0.469 -22.369 1.00 0.00 N ATOM 39 CA MET A 4 0.081 0.409 -20.983 1.00 0.00 C ATOM 40 C MET A 4 -0.502 1.766 -20.585 1.00 0.00 C ATOM 41 O MET A 4 0.189 2.764 -20.552 1.00 0.00 O ATOM 42 CB MET A 4 1.284 0.066 -20.103 1.00 0.00 C ATOM 43 CG MET A 4 1.688 -1.389 -20.337 1.00 0.00 C ATOM 44 SD MET A 4 2.896 -1.888 -19.086 1.00 0.00 S ATOM 45 CE MET A 4 2.110 -3.451 -18.623 1.00 0.00 C ATOM 0 H MET A 4 1.252 1.250 -22.556 1.00 0.00 H new ATOM 0 HA MET A 4 -0.720 -0.323 -20.884 1.00 0.00 H new ATOM 0 HB2 MET A 4 2.118 0.728 -20.335 1.00 0.00 H new ATOM 0 HB3 MET A 4 1.036 0.221 -19.053 1.00 0.00 H new ATOM 0 HG2 MET A 4 0.810 -2.034 -20.288 1.00 0.00 H new ATOM 0 HG3 MET A 4 2.113 -1.504 -21.334 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.700 -3.939 -17.847 1.00 0.00 H new ATOM 0 HE2 MET A 4 1.106 -3.256 -18.247 1.00 0.00 H new ATOM 0 HE3 MET A 4 2.050 -4.101 -19.496 1.00 0.00 H new ATOM 55 N GLU A 5 -1.770 1.809 -20.283 1.00 0.00 N ATOM 56 CA GLU A 5 -2.396 3.103 -19.887 1.00 0.00 C ATOM 57 C GLU A 5 -1.508 3.827 -18.869 1.00 0.00 C ATOM 58 O GLU A 5 -0.901 3.214 -18.014 1.00 0.00 O ATOM 59 CB GLU A 5 -3.732 2.715 -19.253 1.00 0.00 C ATOM 60 CG GLU A 5 -4.863 2.976 -20.249 1.00 0.00 C ATOM 61 CD GLU A 5 -5.912 3.882 -19.603 1.00 0.00 C ATOM 62 OE1 GLU A 5 -6.392 3.533 -18.536 1.00 0.00 O ATOM 63 OE2 GLU A 5 -6.218 4.909 -20.185 1.00 0.00 O ATOM 0 H GLU A 5 -2.399 1.006 -20.293 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.526 3.778 -20.733 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.720 1.663 -18.968 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.895 3.290 -18.342 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.467 3.445 -21.150 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.319 2.034 -20.553 1.00 0.00 H new ATOM 70 N GLN A 6 -1.429 5.127 -18.956 1.00 0.00 N ATOM 71 CA GLN A 6 -0.581 5.887 -17.994 1.00 0.00 C ATOM 72 C GLN A 6 -1.345 7.104 -17.462 1.00 0.00 C ATOM 73 O GLN A 6 -1.038 8.232 -17.790 1.00 0.00 O ATOM 74 CB GLN A 6 0.639 6.330 -18.804 1.00 0.00 C ATOM 75 CG GLN A 6 0.185 7.216 -19.966 1.00 0.00 C ATOM 76 CD GLN A 6 0.914 8.559 -19.901 1.00 0.00 C ATOM 77 OE1 GLN A 6 0.622 9.381 -19.056 1.00 0.00 O ATOM 78 NE2 GLN A 6 1.856 8.817 -20.765 1.00 0.00 N ATOM 0 H GLN A 6 -1.914 5.695 -19.651 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.299 5.287 -17.129 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.334 6.876 -18.166 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.173 5.459 -19.184 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.393 6.723 -20.916 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.893 7.373 -19.918 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.101 8.126 -21.474 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.348 9.710 -20.731 1.00 0.00 H new ATOM 87 N ASP A 7 -2.338 6.881 -16.645 1.00 0.00 N ATOM 88 CA ASP A 7 -3.120 8.025 -16.096 1.00 0.00 C ATOM 89 C ASP A 7 -3.276 7.881 -14.579 1.00 0.00 C ATOM 90 O ASP A 7 -2.932 6.869 -14.004 1.00 0.00 O ATOM 91 CB ASP A 7 -4.483 7.942 -16.785 1.00 0.00 C ATOM 92 CG ASP A 7 -4.307 8.129 -18.292 1.00 0.00 C ATOM 93 OD1 ASP A 7 -4.113 7.137 -18.974 1.00 0.00 O ATOM 94 OD2 ASP A 7 -4.367 9.262 -18.739 1.00 0.00 O ATOM 0 H ASP A 7 -2.641 5.958 -16.334 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.630 8.982 -16.275 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.948 6.978 -16.580 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.150 8.708 -16.389 1.00 0.00 H new ATOM 99 N LEU A 8 -3.792 8.889 -13.929 1.00 0.00 N ATOM 100 CA LEU A 8 -3.971 8.811 -12.451 1.00 0.00 C ATOM 101 C LEU A 8 -5.395 9.223 -12.068 1.00 0.00 C ATOM 102 O LEU A 8 -5.701 9.430 -10.911 1.00 0.00 O ATOM 103 CB LEU A 8 -2.955 9.798 -11.878 1.00 0.00 C ATOM 104 CG LEU A 8 -1.539 9.307 -12.185 1.00 0.00 C ATOM 105 CD1 LEU A 8 -0.534 10.414 -11.864 1.00 0.00 C ATOM 106 CD2 LEU A 8 -1.233 8.074 -11.331 1.00 0.00 C ATOM 0 H LEU A 8 -4.097 9.763 -14.358 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.820 7.801 -12.069 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.110 10.787 -12.309 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.093 9.894 -10.801 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.464 9.046 -13.241 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.475 10.064 -12.083 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.753 11.292 -12.472 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.606 10.676 -10.808 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.224 7.722 -11.548 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.307 8.335 -10.275 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.950 7.285 -11.561 1.00 0.00 H new ATOM 118 N LYS A 9 -6.265 9.343 -13.032 1.00 0.00 N ATOM 119 CA LYS A 9 -7.670 9.741 -12.724 1.00 0.00 C ATOM 120 C LYS A 9 -8.485 8.517 -12.296 1.00 0.00 C ATOM 121 O LYS A 9 -9.694 8.573 -12.185 1.00 0.00 O ATOM 122 CB LYS A 9 -8.215 10.322 -14.029 1.00 0.00 C ATOM 123 CG LYS A 9 -8.041 9.302 -15.157 1.00 0.00 C ATOM 124 CD LYS A 9 -9.416 8.856 -15.660 1.00 0.00 C ATOM 125 CE LYS A 9 -9.718 9.536 -16.998 1.00 0.00 C ATOM 126 NZ LYS A 9 -9.613 8.450 -18.012 1.00 0.00 N ATOM 0 H LYS A 9 -6.065 9.183 -14.019 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.725 10.460 -11.906 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.269 10.576 -13.914 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.690 11.245 -14.275 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.468 9.742 -15.974 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.476 8.441 -14.799 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.438 7.773 -15.778 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.183 9.112 -14.929 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.712 9.982 -16.999 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.008 10.338 -17.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.807 8.838 -18.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.654 8.049 -17.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.305 7.704 -17.795 1.00 0.00 H new ATOM 140 N THR A 10 -7.834 7.411 -12.053 1.00 0.00 N ATOM 141 CA THR A 10 -8.574 6.186 -11.631 1.00 0.00 C ATOM 142 C THR A 10 -8.147 5.775 -10.218 1.00 0.00 C ATOM 143 O THR A 10 -7.441 6.494 -9.540 1.00 0.00 O ATOM 144 CB THR A 10 -8.176 5.108 -12.643 1.00 0.00 C ATOM 145 OG1 THR A 10 -6.794 4.811 -12.497 1.00 0.00 O ATOM 146 CG2 THR A 10 -8.444 5.611 -14.063 1.00 0.00 C ATOM 0 H THR A 10 -6.823 7.303 -12.128 1.00 0.00 H new ATOM 0 HA THR A 10 -9.652 6.344 -11.609 1.00 0.00 H new ATOM 0 HB THR A 10 -8.763 4.208 -12.463 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.538 4.120 -13.143 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.160 4.842 -14.781 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.504 5.838 -14.175 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.859 6.512 -14.246 1.00 0.00 H new ATOM 154 N LEU A 11 -8.569 4.623 -9.773 1.00 0.00 N ATOM 155 CA LEU A 11 -8.187 4.164 -8.405 1.00 0.00 C ATOM 156 C LEU A 11 -8.748 5.123 -7.343 1.00 0.00 C ATOM 157 O LEU A 11 -8.366 6.275 -7.300 1.00 0.00 O ATOM 158 CB LEU A 11 -6.657 4.200 -8.386 1.00 0.00 C ATOM 159 CG LEU A 11 -6.109 3.598 -9.681 1.00 0.00 C ATOM 160 CD1 LEU A 11 -4.586 3.742 -9.707 1.00 0.00 C ATOM 161 CD2 LEU A 11 -6.481 2.115 -9.748 1.00 0.00 C ATOM 0 H LEU A 11 -9.162 3.979 -10.297 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.580 3.172 -8.184 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.310 5.227 -8.276 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.282 3.643 -7.528 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.538 4.121 -10.536 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.196 3.313 -10.630 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.319 4.798 -9.656 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.156 3.218 -8.853 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.092 1.684 -10.670 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.051 1.593 -8.893 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.566 2.011 -9.728 1.00 0.00 H new ATOM 173 N PRO A 12 -9.629 4.623 -6.506 1.00 0.00 N ATOM 174 CA PRO A 12 -10.219 5.464 -5.440 1.00 0.00 C ATOM 175 C PRO A 12 -9.115 5.968 -4.507 1.00 0.00 C ATOM 176 O PRO A 12 -8.125 5.299 -4.290 1.00 0.00 O ATOM 177 CB PRO A 12 -11.152 4.488 -4.716 1.00 0.00 C ATOM 178 CG PRO A 12 -11.060 3.112 -5.404 1.00 0.00 C ATOM 179 CD PRO A 12 -10.075 3.212 -6.577 1.00 0.00 C ATOM 0 HA PRO A 12 -10.736 6.351 -5.807 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.871 4.405 -3.666 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.178 4.856 -4.743 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.726 2.356 -4.693 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.042 2.802 -5.761 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.242 2.518 -6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.555 2.986 -7.529 1.00 0.00 H new ATOM 187 N THR A 13 -9.265 7.144 -3.962 1.00 0.00 N ATOM 188 CA THR A 13 -8.205 7.674 -3.058 1.00 0.00 C ATOM 189 C THR A 13 -8.648 7.612 -1.597 1.00 0.00 C ATOM 190 O THR A 13 -9.823 7.574 -1.289 1.00 0.00 O ATOM 191 CB THR A 13 -8.000 9.127 -3.488 1.00 0.00 C ATOM 192 OG1 THR A 13 -9.259 9.778 -3.572 1.00 0.00 O ATOM 193 CG2 THR A 13 -7.311 9.162 -4.850 1.00 0.00 C ATOM 0 H THR A 13 -10.069 7.757 -4.102 1.00 0.00 H new ATOM 0 HA THR A 13 -7.289 7.088 -3.130 1.00 0.00 H new ATOM 0 HB THR A 13 -7.377 9.640 -2.755 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.128 10.710 -3.846 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.165 10.198 -5.157 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.344 8.664 -4.782 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.932 8.650 -5.585 1.00 0.00 H new ATOM 201 N THR A 14 -7.705 7.612 -0.697 1.00 0.00 N ATOM 202 CA THR A 14 -8.044 7.564 0.752 1.00 0.00 C ATOM 203 C THR A 14 -7.356 8.722 1.473 1.00 0.00 C ATOM 204 O THR A 14 -6.433 9.322 0.957 1.00 0.00 O ATOM 205 CB THR A 14 -7.497 6.224 1.247 1.00 0.00 C ATOM 206 OG1 THR A 14 -7.952 5.990 2.572 1.00 0.00 O ATOM 207 CG2 THR A 14 -5.967 6.260 1.230 1.00 0.00 C ATOM 0 H THR A 14 -6.707 7.643 -0.905 1.00 0.00 H new ATOM 0 HA THR A 14 -9.115 7.653 0.936 1.00 0.00 H new ATOM 0 HB THR A 14 -7.847 5.424 0.595 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.604 5.131 2.890 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.577 5.305 1.583 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.619 6.441 0.213 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.615 7.059 1.882 1.00 0.00 H new ATOM 215 N LYS A 15 -7.791 9.047 2.657 1.00 0.00 N ATOM 216 CA LYS A 15 -7.146 10.172 3.391 1.00 0.00 C ATOM 217 C LYS A 15 -5.879 9.687 4.093 1.00 0.00 C ATOM 218 O LYS A 15 -5.920 8.871 4.993 1.00 0.00 O ATOM 219 CB LYS A 15 -8.184 10.639 4.412 1.00 0.00 C ATOM 220 CG LYS A 15 -9.479 11.009 3.688 1.00 0.00 C ATOM 221 CD LYS A 15 -9.157 11.931 2.511 1.00 0.00 C ATOM 222 CE LYS A 15 -10.437 12.624 2.039 1.00 0.00 C ATOM 223 NZ LYS A 15 -10.157 13.028 0.633 1.00 0.00 N ATOM 0 H LYS A 15 -8.559 8.587 3.146 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.849 10.980 2.722 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.374 9.850 5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.805 11.499 4.965 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.980 10.109 3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.164 11.505 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.418 12.674 2.809 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.720 11.356 1.694 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.294 11.952 2.094 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.670 13.489 2.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.989 13.511 0.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.341 13.672 0.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.945 12.183 0.065 1.00 0.00 H new ATOM 237 N ILE A 16 -4.754 10.190 3.681 1.00 0.00 N ATOM 238 CA ILE A 16 -3.466 9.782 4.302 1.00 0.00 C ATOM 239 C ILE A 16 -2.457 10.913 4.114 1.00 0.00 C ATOM 240 O ILE A 16 -2.802 11.978 3.648 1.00 0.00 O ATOM 241 CB ILE A 16 -3.049 8.522 3.536 1.00 0.00 C ATOM 242 CG1 ILE A 16 -2.013 7.742 4.347 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.450 8.907 2.182 1.00 0.00 C ATOM 244 CD1 ILE A 16 -2.264 6.241 4.179 1.00 0.00 C ATOM 0 H ILE A 16 -4.670 10.876 2.931 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.534 9.584 5.372 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.929 7.899 3.376 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -1.007 7.994 4.011 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.076 8.017 5.400 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.156 8.005 1.644 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.191 9.452 1.598 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.575 9.538 2.337 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.527 5.682 4.756 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.265 5.997 4.536 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.179 5.974 3.126 1.00 0.00 H new ATOM 256 N THR A 17 -1.222 10.711 4.461 1.00 0.00 N ATOM 257 CA THR A 17 -0.238 11.813 4.275 1.00 0.00 C ATOM 258 C THR A 17 0.937 11.353 3.417 1.00 0.00 C ATOM 259 O THR A 17 1.133 10.177 3.184 1.00 0.00 O ATOM 260 CB THR A 17 0.227 12.193 5.676 1.00 0.00 C ATOM 261 OG1 THR A 17 -0.660 11.641 6.640 1.00 0.00 O ATOM 262 CG2 THR A 17 0.236 13.716 5.795 1.00 0.00 C ATOM 0 H THR A 17 -0.852 9.848 4.859 1.00 0.00 H new ATOM 0 HA THR A 17 -0.683 12.663 3.758 1.00 0.00 H new ATOM 0 HB THR A 17 1.229 11.803 5.853 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.358 11.885 7.540 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.567 14.001 6.794 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.917 14.135 5.054 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.769 14.100 5.623 1.00 0.00 H new ATOM 270 N CYS A 18 1.706 12.283 2.928 1.00 0.00 N ATOM 271 CA CYS A 18 2.861 11.924 2.061 1.00 0.00 C ATOM 272 C CYS A 18 4.188 12.340 2.710 1.00 0.00 C ATOM 273 O CYS A 18 4.436 13.515 2.899 1.00 0.00 O ATOM 274 CB CYS A 18 2.627 12.733 0.794 1.00 0.00 C ATOM 275 SG CYS A 18 3.955 12.416 -0.391 1.00 0.00 S ATOM 0 H CYS A 18 1.584 13.282 3.092 1.00 0.00 H new ATOM 0 HA CYS A 18 2.928 10.851 1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.665 12.468 0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.587 13.796 1.033 1.00 0.00 H new ATOM 280 N PRO A 19 5.015 11.369 3.021 1.00 0.00 N ATOM 281 CA PRO A 19 6.334 11.657 3.636 1.00 0.00 C ATOM 282 C PRO A 19 7.270 12.344 2.630 1.00 0.00 C ATOM 283 O PRO A 19 8.403 12.651 2.940 1.00 0.00 O ATOM 284 CB PRO A 19 6.855 10.257 3.978 1.00 0.00 C ATOM 285 CG PRO A 19 5.811 9.215 3.529 1.00 0.00 C ATOM 286 CD PRO A 19 4.679 9.943 2.795 1.00 0.00 C ATOM 0 HA PRO A 19 6.273 12.327 4.494 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.807 10.076 3.479 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.036 10.173 5.050 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.272 8.475 2.875 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.418 8.677 4.392 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.658 9.694 1.734 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.701 9.687 3.202 1.00 0.00 H new ATOM 294 N LYS A 20 6.817 12.574 1.423 1.00 0.00 N ATOM 295 CA LYS A 20 7.698 13.222 0.409 1.00 0.00 C ATOM 296 C LYS A 20 7.376 14.714 0.270 1.00 0.00 C ATOM 297 O LYS A 20 8.151 15.562 0.665 1.00 0.00 O ATOM 298 CB LYS A 20 7.401 12.487 -0.899 1.00 0.00 C ATOM 299 CG LYS A 20 8.709 11.981 -1.509 1.00 0.00 C ATOM 300 CD LYS A 20 9.147 12.925 -2.630 1.00 0.00 C ATOM 301 CE LYS A 20 10.178 13.920 -2.089 1.00 0.00 C ATOM 302 NZ LYS A 20 11.474 13.187 -2.124 1.00 0.00 N ATOM 0 H LYS A 20 5.878 12.341 1.099 1.00 0.00 H new ATOM 0 HA LYS A 20 8.749 13.160 0.690 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.727 11.651 -0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.896 13.155 -1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.482 11.925 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.574 10.973 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.575 12.354 -3.454 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.284 13.460 -3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.217 14.821 -2.702 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.929 14.235 -1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.022 13.409 -1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.293 12.164 -2.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.014 13.476 -2.965 1.00 0.00 H new ATOM 316 N CYS A 21 6.249 15.047 -0.302 1.00 0.00 N ATOM 317 CA CYS A 21 5.906 16.490 -0.474 1.00 0.00 C ATOM 318 C CYS A 21 5.052 16.998 0.695 1.00 0.00 C ATOM 319 O CYS A 21 5.073 18.168 1.021 1.00 0.00 O ATOM 320 CB CYS A 21 5.145 16.570 -1.802 1.00 0.00 C ATOM 321 SG CYS A 21 3.469 15.921 -1.601 1.00 0.00 S ATOM 0 H CYS A 21 5.555 14.388 -0.655 1.00 0.00 H new ATOM 0 HA CYS A 21 6.795 17.120 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.104 17.604 -2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.674 16.002 -2.567 1.00 0.00 H new ATOM 326 N GLY A 22 4.318 16.133 1.345 1.00 0.00 N ATOM 327 CA GLY A 22 3.493 16.589 2.503 1.00 0.00 C ATOM 328 C GLY A 22 2.010 16.638 2.124 1.00 0.00 C ATOM 329 O GLY A 22 1.210 17.252 2.802 1.00 0.00 O ATOM 0 H GLY A 22 4.254 15.139 1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.636 15.913 3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.824 17.576 2.826 1.00 0.00 H new ATOM 333 N ASN A 23 1.631 15.995 1.056 1.00 0.00 N ATOM 334 CA ASN A 23 0.194 16.009 0.655 1.00 0.00 C ATOM 335 C ASN A 23 -0.666 15.465 1.798 1.00 0.00 C ATOM 336 O ASN A 23 -0.160 14.952 2.776 1.00 0.00 O ATOM 337 CB ASN A 23 0.112 15.092 -0.565 1.00 0.00 C ATOM 338 CG ASN A 23 -1.314 15.108 -1.119 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.999 14.106 -1.095 1.00 0.00 O ATOM 340 ND2 ASN A 23 -1.795 16.210 -1.622 1.00 0.00 N ATOM 0 H ASN A 23 2.250 15.462 0.445 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.167 17.012 0.429 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.815 15.423 -1.330 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.395 14.076 -0.290 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.745 16.229 -1.994 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.222 17.053 -1.644 1.00 0.00 H new ATOM 347 N ASP A 24 -1.962 15.572 1.689 1.00 0.00 N ATOM 348 CA ASP A 24 -2.841 15.058 2.779 1.00 0.00 C ATOM 349 C ASP A 24 -3.716 13.912 2.265 1.00 0.00 C ATOM 350 O ASP A 24 -4.596 13.434 2.954 1.00 0.00 O ATOM 351 CB ASP A 24 -3.705 16.251 3.190 1.00 0.00 C ATOM 352 CG ASP A 24 -2.927 17.134 4.167 1.00 0.00 C ATOM 353 OD1 ASP A 24 -2.179 17.979 3.704 1.00 0.00 O ATOM 354 OD2 ASP A 24 -3.092 16.950 5.362 1.00 0.00 O ATOM 0 H ASP A 24 -2.449 15.991 0.897 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.266 14.663 3.617 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.989 16.828 2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.627 15.902 3.654 1.00 0.00 H new ATOM 359 N THR A 25 -3.475 13.455 1.066 1.00 0.00 N ATOM 360 CA THR A 25 -4.293 12.331 0.527 1.00 0.00 C ATOM 361 C THR A 25 -3.460 11.474 -0.427 1.00 0.00 C ATOM 362 O THR A 25 -2.383 11.850 -0.841 1.00 0.00 O ATOM 363 CB THR A 25 -5.448 12.983 -0.230 1.00 0.00 C ATOM 364 OG1 THR A 25 -6.061 13.965 0.592 1.00 0.00 O ATOM 365 CG2 THR A 25 -6.472 11.913 -0.608 1.00 0.00 C ATOM 0 H THR A 25 -2.752 13.809 0.440 1.00 0.00 H new ATOM 0 HA THR A 25 -4.648 11.678 1.325 1.00 0.00 H new ATOM 0 HB THR A 25 -5.070 13.459 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.801 14.384 0.105 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.298 12.375 -1.149 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.998 11.163 -1.241 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.851 11.437 0.296 1.00 0.00 H new ATOM 373 N ALA A 26 -3.952 10.322 -0.772 1.00 0.00 N ATOM 374 CA ALA A 26 -3.188 9.435 -1.700 1.00 0.00 C ATOM 375 C ALA A 26 -4.107 8.370 -2.305 1.00 0.00 C ATOM 376 O ALA A 26 -5.139 8.046 -1.752 1.00 0.00 O ATOM 377 CB ALA A 26 -2.125 8.780 -0.817 1.00 0.00 C ATOM 0 H ALA A 26 -4.848 9.952 -0.455 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.755 9.986 -2.535 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.515 8.108 -1.420 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.491 9.551 -0.378 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.611 8.214 -0.022 1.00 0.00 H new ATOM 383 N TYR A 27 -3.726 7.791 -3.413 1.00 0.00 N ATOM 384 CA TYR A 27 -4.571 6.718 -4.004 1.00 0.00 C ATOM 385 C TYR A 27 -4.310 5.446 -3.208 1.00 0.00 C ATOM 386 O TYR A 27 -3.461 5.426 -2.340 1.00 0.00 O ATOM 387 CB TYR A 27 -4.091 6.539 -5.449 1.00 0.00 C ATOM 388 CG TYR A 27 -4.249 7.825 -6.224 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.463 8.125 -6.853 1.00 0.00 C ATOM 390 CD2 TYR A 27 -3.172 8.708 -6.325 1.00 0.00 C ATOM 391 CE1 TYR A 27 -5.596 9.314 -7.581 1.00 0.00 C ATOM 392 CE2 TYR A 27 -3.301 9.892 -7.053 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.514 10.198 -7.682 1.00 0.00 C ATOM 394 OH TYR A 27 -4.643 11.369 -8.401 1.00 0.00 O ATOM 0 H TYR A 27 -2.874 8.013 -3.929 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.635 6.952 -3.981 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.046 6.230 -5.455 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.661 5.745 -5.932 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.295 7.441 -6.777 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.237 8.474 -5.838 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.533 9.549 -8.064 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.465 10.572 -7.131 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.800 11.867 -8.369 1.00 0.00 H new ATOM 404 N TRP A 28 -5.009 4.383 -3.468 1.00 0.00 N ATOM 405 CA TRP A 28 -4.732 3.159 -2.672 1.00 0.00 C ATOM 406 C TRP A 28 -5.236 1.895 -3.360 1.00 0.00 C ATOM 407 O TRP A 28 -6.343 1.834 -3.858 1.00 0.00 O ATOM 408 CB TRP A 28 -5.483 3.359 -1.359 1.00 0.00 C ATOM 409 CG TRP A 28 -6.946 3.496 -1.637 1.00 0.00 C ATOM 410 CD1 TRP A 28 -7.618 4.667 -1.715 1.00 0.00 C ATOM 411 CD2 TRP A 28 -7.927 2.445 -1.877 1.00 0.00 C ATOM 412 NE1 TRP A 28 -8.949 4.402 -1.985 1.00 0.00 N ATOM 413 CE2 TRP A 28 -9.188 3.046 -2.094 1.00 0.00 C ATOM 414 CE3 TRP A 28 -7.844 1.041 -1.925 1.00 0.00 C ATOM 415 CZ2 TRP A 28 -10.328 2.283 -2.350 1.00 0.00 C ATOM 416 CZ3 TRP A 28 -8.989 0.269 -2.183 1.00 0.00 C ATOM 417 CH2 TRP A 28 -10.229 0.888 -2.394 1.00 0.00 C ATOM 0 H TRP A 28 -5.740 4.305 -4.175 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.659 3.025 -2.538 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.306 2.514 -0.694 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.114 4.249 -0.849 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.186 5.649 -1.587 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.666 5.120 -2.091 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.894 0.554 -1.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -11.280 2.766 -2.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.914 -0.808 -2.219 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -11.106 0.289 -2.590 1.00 0.00 H new ATOM 428 N TRP A 29 -4.435 0.873 -3.341 1.00 0.00 N ATOM 429 CA TRP A 29 -4.847 -0.424 -3.936 1.00 0.00 C ATOM 430 C TRP A 29 -4.195 -1.547 -3.130 1.00 0.00 C ATOM 431 O TRP A 29 -3.426 -1.294 -2.224 1.00 0.00 O ATOM 432 CB TRP A 29 -4.354 -0.404 -5.384 1.00 0.00 C ATOM 433 CG TRP A 29 -2.886 -0.150 -5.422 1.00 0.00 C ATOM 434 CD1 TRP A 29 -1.941 -1.100 -5.586 1.00 0.00 C ATOM 435 CD2 TRP A 29 -2.180 1.117 -5.303 1.00 0.00 C ATOM 436 NE1 TRP A 29 -0.696 -0.497 -5.579 1.00 0.00 N ATOM 437 CE2 TRP A 29 -0.792 0.870 -5.407 1.00 0.00 C ATOM 438 CE3 TRP A 29 -2.606 2.445 -5.117 1.00 0.00 C ATOM 439 CZ2 TRP A 29 0.143 1.904 -5.329 1.00 0.00 C ATOM 440 CZ3 TRP A 29 -1.668 3.487 -5.038 1.00 0.00 C ATOM 441 CH2 TRP A 29 -0.296 3.218 -5.144 1.00 0.00 C ATOM 0 H TRP A 29 -3.500 0.880 -2.933 1.00 0.00 H new ATOM 0 HA TRP A 29 -5.925 -0.583 -3.916 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -4.579 -1.355 -5.866 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -4.879 0.369 -5.945 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -2.127 -2.157 -5.703 1.00 0.00 H new ATOM 0 HE1 TRP A 29 0.185 -1.000 -5.688 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -3.660 2.664 -5.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.198 1.690 -5.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.006 4.503 -4.895 1.00 0.00 H new ATOM 0 HH2 TRP A 29 0.420 4.024 -5.083 1.00 0.00 H new ATOM 452 N GLU A 30 -4.493 -2.776 -3.427 1.00 0.00 N ATOM 453 CA GLU A 30 -3.880 -3.882 -2.639 1.00 0.00 C ATOM 454 C GLU A 30 -2.946 -4.715 -3.521 1.00 0.00 C ATOM 455 O GLU A 30 -3.131 -4.814 -4.718 1.00 0.00 O ATOM 456 CB GLU A 30 -5.062 -4.726 -2.161 1.00 0.00 C ATOM 457 CG GLU A 30 -5.815 -5.283 -3.370 1.00 0.00 C ATOM 458 CD GLU A 30 -6.805 -6.353 -2.909 1.00 0.00 C ATOM 459 OE1 GLU A 30 -6.357 -7.376 -2.419 1.00 0.00 O ATOM 460 OE2 GLU A 30 -7.996 -6.131 -3.053 1.00 0.00 O ATOM 0 H GLU A 30 -5.127 -3.064 -4.172 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.278 -3.511 -1.809 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.708 -5.543 -1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.731 -4.120 -1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.344 -4.480 -3.883 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.111 -5.708 -4.085 1.00 0.00 H new ATOM 467 N MET A 31 -1.947 -5.318 -2.938 1.00 0.00 N ATOM 468 CA MET A 31 -1.005 -6.149 -3.742 1.00 0.00 C ATOM 469 C MET A 31 -1.108 -7.616 -3.318 1.00 0.00 C ATOM 470 O MET A 31 -1.155 -7.930 -2.146 1.00 0.00 O ATOM 471 CB MET A 31 0.384 -5.592 -3.427 1.00 0.00 C ATOM 472 CG MET A 31 0.827 -4.652 -4.549 1.00 0.00 C ATOM 473 SD MET A 31 2.617 -4.398 -4.452 1.00 0.00 S ATOM 474 CE MET A 31 2.658 -2.763 -5.227 1.00 0.00 C ATOM 0 H MET A 31 -1.742 -5.272 -1.940 1.00 0.00 H new ATOM 0 HA MET A 31 -1.224 -6.110 -4.809 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.366 -5.057 -2.477 1.00 0.00 H new ATOM 0 HB3 MET A 31 1.098 -6.408 -3.320 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.561 -5.074 -5.518 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.308 -3.697 -4.464 1.00 0.00 H new ATOM 0 HE1 MET A 31 3.579 -2.251 -4.948 1.00 0.00 H new ATOM 0 HE2 MET A 31 2.617 -2.873 -6.311 1.00 0.00 H new ATOM 0 HE3 MET A 31 1.802 -2.179 -4.889 1.00 0.00 H new ATOM 484 N GLN A 32 -1.147 -8.517 -4.261 1.00 0.00 N ATOM 485 CA GLN A 32 -1.251 -9.961 -3.908 1.00 0.00 C ATOM 486 C GLN A 32 0.138 -10.604 -3.873 1.00 0.00 C ATOM 487 O GLN A 32 0.519 -11.332 -4.768 1.00 0.00 O ATOM 488 CB GLN A 32 -2.100 -10.579 -5.019 1.00 0.00 C ATOM 489 CG GLN A 32 -1.422 -10.344 -6.370 1.00 0.00 C ATOM 490 CD GLN A 32 -2.399 -9.644 -7.317 1.00 0.00 C ATOM 491 OE1 GLN A 32 -2.566 -10.054 -8.448 1.00 0.00 O ATOM 492 NE2 GLN A 32 -3.056 -8.596 -6.898 1.00 0.00 N ATOM 0 H GLN A 32 -1.111 -8.316 -5.260 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.692 -10.113 -2.923 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.225 -11.648 -4.844 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.096 -10.137 -5.018 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.527 -9.735 -6.239 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.102 -11.294 -6.798 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.915 -8.252 -5.948 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.710 -8.121 -7.521 1.00 0.00 H new ATOM 501 N THR A 33 0.894 -10.345 -2.842 1.00 0.00 N ATOM 502 CA THR A 33 2.256 -10.946 -2.745 1.00 0.00 C ATOM 503 C THR A 33 2.226 -12.150 -1.800 1.00 0.00 C ATOM 504 O THR A 33 3.053 -13.035 -1.877 1.00 0.00 O ATOM 505 CB THR A 33 3.138 -9.835 -2.173 1.00 0.00 C ATOM 506 OG1 THR A 33 4.488 -10.278 -2.124 1.00 0.00 O ATOM 507 CG2 THR A 33 2.665 -9.482 -0.763 1.00 0.00 C ATOM 0 H THR A 33 0.629 -9.743 -2.062 1.00 0.00 H new ATOM 0 HA THR A 33 2.626 -11.302 -3.707 1.00 0.00 H new ATOM 0 HB THR A 33 3.069 -8.953 -2.810 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.053 -9.565 -1.759 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.294 -8.690 -0.356 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.631 -9.140 -0.801 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.733 -10.363 -0.125 1.00 0.00 H new ATOM 515 N ARG A 34 1.272 -12.187 -0.910 1.00 0.00 N ATOM 516 CA ARG A 34 1.179 -13.330 0.040 1.00 0.00 C ATOM 517 C ARG A 34 -0.290 -13.681 0.295 1.00 0.00 C ATOM 518 O ARG A 34 -1.188 -13.038 -0.211 1.00 0.00 O ATOM 519 CB ARG A 34 1.842 -12.830 1.324 1.00 0.00 C ATOM 520 CG ARG A 34 3.278 -13.352 1.394 1.00 0.00 C ATOM 521 CD ARG A 34 3.832 -13.139 2.805 1.00 0.00 C ATOM 522 NE ARG A 34 4.631 -14.362 3.093 1.00 0.00 N ATOM 523 CZ ARG A 34 5.929 -14.339 2.964 1.00 0.00 C ATOM 524 NH1 ARG A 34 6.641 -13.505 3.670 1.00 0.00 N ATOM 525 NH2 ARG A 34 6.515 -15.151 2.128 1.00 0.00 N ATOM 0 H ARG A 34 0.552 -11.473 -0.800 1.00 0.00 H new ATOM 0 HA ARG A 34 1.660 -14.230 -0.343 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.839 -11.740 1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.278 -13.169 2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.304 -14.411 1.138 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.901 -12.833 0.665 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.450 -12.243 2.855 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.028 -13.013 3.530 1.00 0.00 H new ATOM 0 HE ARG A 34 4.163 -15.218 3.391 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.183 -12.870 4.324 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.656 -13.488 3.568 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.958 -15.803 1.576 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.530 -15.134 2.027 1.00 0.00 H new ATOM 539 N ALA A 35 -0.542 -14.695 1.077 1.00 0.00 N ATOM 540 CA ALA A 35 -1.954 -15.082 1.361 1.00 0.00 C ATOM 541 C ALA A 35 -2.644 -15.555 0.077 1.00 0.00 C ATOM 542 O ALA A 35 -2.190 -15.285 -1.017 1.00 0.00 O ATOM 543 CB ALA A 35 -2.615 -13.809 1.888 1.00 0.00 C ATOM 0 H ALA A 35 0.167 -15.271 1.531 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.021 -15.902 2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.660 -14.011 2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.100 -13.478 2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.557 -13.028 1.130 1.00 0.00 H new ATOM 549 N GLY A 36 -3.736 -16.259 0.203 1.00 0.00 N ATOM 550 CA GLY A 36 -4.450 -16.747 -1.011 1.00 0.00 C ATOM 551 C GLY A 36 -5.875 -16.186 -1.032 1.00 0.00 C ATOM 552 O GLY A 36 -6.693 -16.577 -1.839 1.00 0.00 O ATOM 0 H GLY A 36 -4.164 -16.517 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.914 -16.438 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.478 -17.837 -1.015 1.00 0.00 H new ATOM 556 N ASP A 37 -6.177 -15.274 -0.149 1.00 0.00 N ATOM 557 CA ASP A 37 -7.550 -14.690 -0.120 1.00 0.00 C ATOM 558 C ASP A 37 -7.589 -13.393 -0.935 1.00 0.00 C ATOM 559 O ASP A 37 -8.262 -13.300 -1.942 1.00 0.00 O ATOM 560 CB ASP A 37 -7.826 -14.405 1.357 1.00 0.00 C ATOM 561 CG ASP A 37 -8.030 -15.726 2.102 1.00 0.00 C ATOM 562 OD1 ASP A 37 -7.046 -16.405 2.343 1.00 0.00 O ATOM 563 OD2 ASP A 37 -9.167 -16.035 2.418 1.00 0.00 O ATOM 0 H ASP A 37 -5.534 -14.908 0.553 1.00 0.00 H new ATOM 0 HA ASP A 37 -8.294 -15.359 -0.552 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.993 -13.854 1.794 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.712 -13.778 1.458 1.00 0.00 H new ATOM 568 N GLU A 38 -6.873 -12.391 -0.504 1.00 0.00 N ATOM 569 CA GLU A 38 -6.866 -11.101 -1.249 1.00 0.00 C ATOM 570 C GLU A 38 -6.082 -10.036 -0.458 1.00 0.00 C ATOM 571 O GLU A 38 -5.117 -9.494 -0.958 1.00 0.00 O ATOM 572 CB GLU A 38 -8.348 -10.728 -1.416 1.00 0.00 C ATOM 573 CG GLU A 38 -8.530 -9.207 -1.366 1.00 0.00 C ATOM 574 CD GLU A 38 -10.017 -8.864 -1.478 1.00 0.00 C ATOM 575 OE1 GLU A 38 -10.740 -9.644 -2.078 1.00 0.00 O ATOM 576 OE2 GLU A 38 -10.407 -7.828 -0.965 1.00 0.00 O ATOM 0 H GLU A 38 -6.291 -12.410 0.334 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.373 -11.174 -2.219 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.721 -11.113 -2.365 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.938 -11.196 -0.628 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.125 -8.813 -0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.976 -8.737 -2.179 1.00 0.00 H new ATOM 583 N PRO A 39 -6.509 -9.773 0.755 1.00 0.00 N ATOM 584 CA PRO A 39 -5.817 -8.770 1.599 1.00 0.00 C ATOM 585 C PRO A 39 -4.348 -9.159 1.792 1.00 0.00 C ATOM 586 O PRO A 39 -4.011 -10.323 1.884 1.00 0.00 O ATOM 587 CB PRO A 39 -6.587 -8.853 2.921 1.00 0.00 C ATOM 588 CG PRO A 39 -7.701 -9.906 2.779 1.00 0.00 C ATOM 589 CD PRO A 39 -7.690 -10.447 1.345 1.00 0.00 C ATOM 0 HA PRO A 39 -5.806 -7.767 1.172 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -5.913 -9.123 3.734 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -7.015 -7.882 3.171 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -7.546 -10.718 3.490 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -8.670 -9.463 3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -7.591 -11.532 1.322 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -8.607 -10.199 0.811 1.00 0.00 H new ATOM 597 N SER A 40 -3.472 -8.195 1.851 1.00 0.00 N ATOM 598 CA SER A 40 -2.027 -8.513 2.035 1.00 0.00 C ATOM 599 C SER A 40 -1.211 -7.224 2.167 1.00 0.00 C ATOM 600 O SER A 40 -0.670 -6.924 3.212 1.00 0.00 O ATOM 601 CB SER A 40 -1.627 -9.273 0.770 1.00 0.00 C ATOM 602 OG SER A 40 -0.574 -10.178 1.079 1.00 0.00 O ATOM 0 H SER A 40 -3.693 -7.202 1.780 1.00 0.00 H new ATOM 0 HA SER A 40 -1.845 -9.096 2.938 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.484 -9.816 0.372 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.306 -8.574 -0.002 1.00 0.00 H new ATOM 0 HG SER A 40 -0.760 -11.049 0.670 1.00 0.00 H new ATOM 608 N THR A 41 -1.119 -6.459 1.113 1.00 0.00 N ATOM 609 CA THR A 41 -0.338 -5.189 1.177 1.00 0.00 C ATOM 610 C THR A 41 -1.050 -4.091 0.384 1.00 0.00 C ATOM 611 O THR A 41 -1.609 -4.335 -0.667 1.00 0.00 O ATOM 612 CB THR A 41 1.011 -5.520 0.536 1.00 0.00 C ATOM 613 OG1 THR A 41 1.363 -6.864 0.839 1.00 0.00 O ATOM 614 CG2 THR A 41 2.083 -4.573 1.079 1.00 0.00 C ATOM 0 H THR A 41 -1.550 -6.658 0.210 1.00 0.00 H new ATOM 0 HA THR A 41 -0.227 -4.825 2.198 1.00 0.00 H new ATOM 0 HB THR A 41 0.938 -5.400 -0.545 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.328 -6.985 0.717 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.043 -4.810 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.813 -3.544 0.843 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.158 -4.690 2.160 1.00 0.00 H new ATOM 622 N ILE A 42 -1.036 -2.884 0.876 1.00 0.00 N ATOM 623 CA ILE A 42 -1.714 -1.777 0.144 1.00 0.00 C ATOM 624 C ILE A 42 -0.760 -0.598 -0.040 1.00 0.00 C ATOM 625 O ILE A 42 -0.234 -0.056 0.911 1.00 0.00 O ATOM 626 CB ILE A 42 -2.896 -1.379 1.034 1.00 0.00 C ATOM 627 CG1 ILE A 42 -4.013 -2.412 0.866 1.00 0.00 C ATOM 628 CG2 ILE A 42 -3.411 0.014 0.635 1.00 0.00 C ATOM 629 CD1 ILE A 42 -5.316 -1.875 1.462 1.00 0.00 C ATOM 0 H ILE A 42 -0.586 -2.616 1.751 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.036 -2.079 -0.852 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.575 -1.347 2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -4.153 -2.639 -0.191 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -3.735 -3.344 1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -4.251 0.288 1.273 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.611 0.745 0.754 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -3.736 -0.002 -0.405 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.105 -2.616 1.338 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.174 -1.670 2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.598 -0.955 0.950 1.00 0.00 H new ATOM 641 N PHE A 43 -0.551 -0.183 -1.257 1.00 0.00 N ATOM 642 CA PHE A 43 0.348 0.976 -1.495 1.00 0.00 C ATOM 643 C PHE A 43 -0.495 2.246 -1.599 1.00 0.00 C ATOM 644 O PHE A 43 -1.604 2.228 -2.106 1.00 0.00 O ATOM 645 CB PHE A 43 1.065 0.684 -2.813 1.00 0.00 C ATOM 646 CG PHE A 43 2.176 -0.310 -2.571 1.00 0.00 C ATOM 647 CD1 PHE A 43 1.874 -1.597 -2.110 1.00 0.00 C ATOM 648 CD2 PHE A 43 3.507 0.055 -2.809 1.00 0.00 C ATOM 649 CE1 PHE A 43 2.904 -2.519 -1.885 1.00 0.00 C ATOM 650 CE2 PHE A 43 4.536 -0.867 -2.584 1.00 0.00 C ATOM 651 CZ PHE A 43 4.234 -2.154 -2.122 1.00 0.00 C ATOM 0 H PHE A 43 -0.963 -0.595 -2.094 1.00 0.00 H new ATOM 0 HA PHE A 43 1.067 1.122 -0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.360 0.287 -3.543 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.471 1.605 -3.231 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.847 -1.879 -1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.739 1.047 -3.166 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.672 -3.512 -1.529 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.563 -0.586 -2.767 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.028 -2.865 -1.949 1.00 0.00 H new ATOM 661 N TYR A 44 0.004 3.338 -1.101 1.00 0.00 N ATOM 662 CA TYR A 44 -0.782 4.603 -1.145 1.00 0.00 C ATOM 663 C TYR A 44 -0.074 5.672 -1.975 1.00 0.00 C ATOM 664 O TYR A 44 0.918 6.225 -1.553 1.00 0.00 O ATOM 665 CB TYR A 44 -0.827 5.064 0.301 1.00 0.00 C ATOM 666 CG TYR A 44 -1.753 4.201 1.112 1.00 0.00 C ATOM 667 CD1 TYR A 44 -2.998 3.819 0.604 1.00 0.00 C ATOM 668 CD2 TYR A 44 -1.369 3.815 2.396 1.00 0.00 C ATOM 669 CE1 TYR A 44 -3.858 3.043 1.391 1.00 0.00 C ATOM 670 CE2 TYR A 44 -2.228 3.047 3.185 1.00 0.00 C ATOM 671 CZ TYR A 44 -3.474 2.660 2.683 1.00 0.00 C ATOM 672 OH TYR A 44 -4.325 1.900 3.459 1.00 0.00 O ATOM 0 H TYR A 44 0.923 3.412 -0.664 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.763 4.445 -1.593 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.175 5.031 0.729 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.158 6.101 0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.295 4.121 -0.390 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.404 4.111 2.781 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.818 2.739 1.002 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.930 2.753 4.181 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.905 1.721 4.326 1.00 0.00 H new ATOM 682 N LYS A 45 -0.588 5.991 -3.132 1.00 0.00 N ATOM 683 CA LYS A 45 0.059 7.055 -3.964 1.00 0.00 C ATOM 684 C LYS A 45 -0.478 8.442 -3.597 1.00 0.00 C ATOM 685 O LYS A 45 -1.595 8.789 -3.908 1.00 0.00 O ATOM 686 CB LYS A 45 -0.294 6.725 -5.414 1.00 0.00 C ATOM 687 CG LYS A 45 0.962 6.338 -6.188 1.00 0.00 C ATOM 688 CD LYS A 45 0.822 6.800 -7.635 1.00 0.00 C ATOM 689 CE LYS A 45 1.904 7.837 -7.944 1.00 0.00 C ATOM 690 NZ LYS A 45 2.058 7.808 -9.425 1.00 0.00 N ATOM 0 H LYS A 45 -1.422 5.566 -3.538 1.00 0.00 H new ATOM 0 HA LYS A 45 1.136 7.077 -3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.014 5.907 -5.443 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.769 7.585 -5.885 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.840 6.795 -5.731 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.108 5.258 -6.151 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.914 5.950 -8.310 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.166 7.230 -7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.611 8.828 -7.598 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.841 7.589 -7.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.785 8.495 -9.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.345 6.855 -9.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.152 8.055 -9.873 1.00 0.00 H new ATOM 704 N CYS A 46 0.317 9.246 -2.947 1.00 0.00 N ATOM 705 CA CYS A 46 -0.146 10.614 -2.576 1.00 0.00 C ATOM 706 C CYS A 46 -0.749 11.303 -3.807 1.00 0.00 C ATOM 707 O CYS A 46 -0.385 11.019 -4.931 1.00 0.00 O ATOM 708 CB CYS A 46 1.133 11.319 -2.079 1.00 0.00 C ATOM 709 SG CYS A 46 1.205 13.052 -2.628 1.00 0.00 S ATOM 0 H CYS A 46 1.267 9.016 -2.656 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.926 10.626 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.170 11.281 -0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.009 10.784 -2.446 1.00 0.00 H new ATOM 715 N THR A 47 -1.668 12.207 -3.602 1.00 0.00 N ATOM 716 CA THR A 47 -2.294 12.912 -4.758 1.00 0.00 C ATOM 717 C THR A 47 -1.652 14.290 -4.952 1.00 0.00 C ATOM 718 O THR A 47 -2.317 15.305 -4.910 1.00 0.00 O ATOM 719 CB THR A 47 -3.770 13.057 -4.383 1.00 0.00 C ATOM 720 OG1 THR A 47 -3.903 14.030 -3.356 1.00 0.00 O ATOM 721 CG2 THR A 47 -4.307 11.713 -3.890 1.00 0.00 C ATOM 0 H THR A 47 -2.013 12.488 -2.684 1.00 0.00 H new ATOM 0 HA THR A 47 -2.162 12.367 -5.693 1.00 0.00 H new ATOM 0 HB THR A 47 -4.339 13.373 -5.258 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.559 14.891 -3.674 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.359 11.817 -3.623 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.205 10.969 -4.680 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.741 11.394 -3.015 1.00 0.00 H new ATOM 729 N LYS A 48 -0.365 14.332 -5.166 1.00 0.00 N ATOM 730 CA LYS A 48 0.315 15.644 -5.365 1.00 0.00 C ATOM 731 C LYS A 48 1.638 15.444 -6.111 1.00 0.00 C ATOM 732 O LYS A 48 1.760 15.772 -7.274 1.00 0.00 O ATOM 733 CB LYS A 48 0.568 16.179 -3.955 1.00 0.00 C ATOM 734 CG LYS A 48 1.191 17.573 -4.045 1.00 0.00 C ATOM 735 CD LYS A 48 0.911 18.345 -2.755 1.00 0.00 C ATOM 736 CE LYS A 48 1.274 19.819 -2.951 1.00 0.00 C ATOM 737 NZ LYS A 48 0.277 20.572 -2.140 1.00 0.00 N ATOM 0 H LYS A 48 0.245 13.515 -5.212 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.284 16.334 -5.959 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.367 16.222 -3.397 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.232 15.506 -3.412 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.266 17.492 -4.206 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.780 18.111 -4.899 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.141 18.252 -2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.490 17.923 -1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.291 20.023 -2.616 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.222 20.102 -4.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.461 21.592 -2.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.681 20.363 -2.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.354 20.287 -1.143 1.00 0.00 H new ATOM 751 N CYS A 49 2.627 14.911 -5.450 1.00 0.00 N ATOM 752 CA CYS A 49 3.941 14.691 -6.122 1.00 0.00 C ATOM 753 C CYS A 49 3.948 13.339 -6.836 1.00 0.00 C ATOM 754 O CYS A 49 4.728 13.103 -7.738 1.00 0.00 O ATOM 755 CB CYS A 49 4.970 14.708 -4.993 1.00 0.00 C ATOM 756 SG CYS A 49 4.759 13.233 -3.968 1.00 0.00 S ATOM 0 H CYS A 49 2.584 14.618 -4.474 1.00 0.00 H new ATOM 0 HA CYS A 49 4.152 15.449 -6.876 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.979 14.737 -5.405 1.00 0.00 H new ATOM 0 HB3 CYS A 49 4.847 15.606 -4.387 1.00 0.00 H new ATOM 762 N GLY A 50 3.082 12.451 -6.438 1.00 0.00 N ATOM 763 CA GLY A 50 3.032 11.113 -7.089 1.00 0.00 C ATOM 764 C GLY A 50 4.013 10.164 -6.397 1.00 0.00 C ATOM 765 O GLY A 50 4.990 9.736 -6.979 1.00 0.00 O ATOM 0 H GLY A 50 2.405 12.594 -5.688 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.021 10.709 -7.034 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.283 11.203 -8.146 1.00 0.00 H new ATOM 769 N HIS A 51 3.759 9.828 -5.162 1.00 0.00 N ATOM 770 CA HIS A 51 4.673 8.902 -4.436 1.00 0.00 C ATOM 771 C HIS A 51 3.838 7.849 -3.710 1.00 0.00 C ATOM 772 O HIS A 51 2.800 8.151 -3.158 1.00 0.00 O ATOM 773 CB HIS A 51 5.422 9.787 -3.438 1.00 0.00 C ATOM 774 CG HIS A 51 6.187 8.928 -2.469 1.00 0.00 C ATOM 775 ND1 HIS A 51 7.140 8.013 -2.886 1.00 0.00 N ATOM 776 CD2 HIS A 51 6.152 8.836 -1.100 1.00 0.00 C ATOM 777 CE1 HIS A 51 7.636 7.415 -1.787 1.00 0.00 C ATOM 778 NE2 HIS A 51 7.068 7.881 -0.671 1.00 0.00 N ATOM 0 H HIS A 51 2.957 10.155 -4.624 1.00 0.00 H new ATOM 0 HA HIS A 51 5.363 8.376 -5.095 1.00 0.00 H new ATOM 0 HB2 HIS A 51 6.105 10.450 -3.968 1.00 0.00 H new ATOM 0 HB3 HIS A 51 4.717 10.420 -2.899 1.00 0.00 H new ATOM 0 HD2 HIS A 51 5.511 9.417 -0.454 1.00 0.00 H new ATOM 0 HE1 HIS A 51 8.400 6.652 -1.805 1.00 0.00 H new ATOM 0 HE2 HIS A 51 7.264 7.597 0.289 1.00 0.00 H new ATOM 786 N THR A 52 4.260 6.614 -3.704 1.00 0.00 N ATOM 787 CA THR A 52 3.442 5.584 -3.007 1.00 0.00 C ATOM 788 C THR A 52 4.280 4.756 -2.040 1.00 0.00 C ATOM 789 O THR A 52 5.386 4.353 -2.338 1.00 0.00 O ATOM 790 CB THR A 52 2.872 4.681 -4.100 1.00 0.00 C ATOM 791 OG1 THR A 52 2.466 3.448 -3.523 1.00 0.00 O ATOM 792 CG2 THR A 52 3.932 4.417 -5.163 1.00 0.00 C ATOM 0 H THR A 52 5.118 6.279 -4.142 1.00 0.00 H new ATOM 0 HA THR A 52 2.660 6.060 -2.416 1.00 0.00 H new ATOM 0 HB THR A 52 2.017 5.173 -4.563 1.00 0.00 H new ATOM 0 HG1 THR A 52 1.579 3.205 -3.861 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.517 3.773 -5.938 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.246 5.362 -5.606 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.792 3.927 -4.706 1.00 0.00 H new ATOM 800 N TRP A 53 3.735 4.469 -0.894 1.00 0.00 N ATOM 801 CA TRP A 53 4.467 3.630 0.090 1.00 0.00 C ATOM 802 C TRP A 53 3.649 2.360 0.336 1.00 0.00 C ATOM 803 O TRP A 53 2.954 1.899 -0.546 1.00 0.00 O ATOM 804 CB TRP A 53 4.604 4.487 1.356 1.00 0.00 C ATOM 805 CG TRP A 53 3.309 5.163 1.668 1.00 0.00 C ATOM 806 CD1 TRP A 53 2.448 4.781 2.640 1.00 0.00 C ATOM 807 CD2 TRP A 53 2.717 6.336 1.036 1.00 0.00 C ATOM 808 NE1 TRP A 53 1.366 5.641 2.641 1.00 0.00 N ATOM 809 CE2 TRP A 53 1.484 6.614 1.669 1.00 0.00 C ATOM 810 CE3 TRP A 53 3.125 7.174 -0.018 1.00 0.00 C ATOM 811 CZ2 TRP A 53 0.684 7.683 1.271 1.00 0.00 C ATOM 812 CZ3 TRP A 53 2.319 8.252 -0.418 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.101 8.504 0.227 1.00 0.00 C ATOM 0 H TRP A 53 2.811 4.781 -0.595 1.00 0.00 H new ATOM 0 HA TRP A 53 5.455 3.321 -0.251 1.00 0.00 H new ATOM 0 HB2 TRP A 53 4.907 3.861 2.196 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.387 5.233 1.216 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.584 3.942 3.306 1.00 0.00 H new ATOM 0 HE1 TRP A 53 0.576 5.566 3.282 1.00 0.00 H new ATOM 0 HE3 TRP A 53 4.062 6.987 -0.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -0.255 7.874 1.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 2.640 8.891 -1.228 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.486 9.335 -0.086 1.00 0.00 H new ATOM 824 N ARG A 54 3.713 1.775 1.499 1.00 0.00 N ATOM 825 CA ARG A 54 2.918 0.532 1.722 1.00 0.00 C ATOM 826 C ARG A 54 2.210 0.555 3.078 1.00 0.00 C ATOM 827 O ARG A 54 2.647 1.194 4.015 1.00 0.00 O ATOM 828 CB ARG A 54 3.937 -0.607 1.665 1.00 0.00 C ATOM 829 CG ARG A 54 4.948 -0.451 2.803 1.00 0.00 C ATOM 830 CD ARG A 54 6.139 0.380 2.321 1.00 0.00 C ATOM 831 NE ARG A 54 7.052 -0.598 1.668 1.00 0.00 N ATOM 832 CZ ARG A 54 8.338 -0.381 1.655 1.00 0.00 C ATOM 833 NH1 ARG A 54 8.834 0.564 0.905 1.00 0.00 N ATOM 834 NH2 ARG A 54 9.130 -1.109 2.394 1.00 0.00 N ATOM 0 H ARG A 54 4.269 2.094 2.292 1.00 0.00 H new ATOM 0 HA ARG A 54 2.132 0.422 0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.428 -1.568 1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.452 -0.600 0.704 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.476 0.033 3.658 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.287 -1.431 3.138 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.823 1.153 1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.631 0.885 3.153 1.00 0.00 H new ATOM 0 HE ARG A 54 6.672 -1.438 1.231 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.216 1.134 0.328 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.840 0.733 0.896 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.743 -1.848 2.982 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.136 -0.939 2.384 1.00 0.00 H new ATOM 848 N SER A 55 1.113 -0.147 3.178 1.00 0.00 N ATOM 849 CA SER A 55 0.351 -0.188 4.458 1.00 0.00 C ATOM 850 C SER A 55 0.608 -1.511 5.186 1.00 0.00 C ATOM 851 O SER A 55 -0.308 -2.177 5.626 1.00 0.00 O ATOM 852 CB SER A 55 -1.114 -0.087 4.035 1.00 0.00 C ATOM 853 OG SER A 55 -1.207 0.729 2.877 1.00 0.00 O ATOM 0 H SER A 55 0.710 -0.698 2.421 1.00 0.00 H new ATOM 0 HA SER A 55 0.641 0.610 5.142 1.00 0.00 H new ATOM 0 HB2 SER A 55 -1.515 -1.079 3.829 1.00 0.00 H new ATOM 0 HB3 SER A 55 -1.710 0.337 4.843 1.00 0.00 H new ATOM 0 HG SER A 55 -1.804 1.485 3.057 1.00 0.00 H new ATOM 859 N TYR A 56 1.846 -1.900 5.311 1.00 0.00 N ATOM 860 CA TYR A 56 2.159 -3.183 6.005 1.00 0.00 C ATOM 861 C TYR A 56 1.378 -3.284 7.317 1.00 0.00 C ATOM 862 O TYR A 56 0.919 -2.296 7.857 1.00 0.00 O ATOM 863 CB TYR A 56 3.661 -3.130 6.279 1.00 0.00 C ATOM 864 CG TYR A 56 3.948 -2.086 7.331 1.00 0.00 C ATOM 865 CD1 TYR A 56 3.781 -2.394 8.687 1.00 0.00 C ATOM 866 CD2 TYR A 56 4.380 -0.809 6.951 1.00 0.00 C ATOM 867 CE1 TYR A 56 4.046 -1.425 9.662 1.00 0.00 C ATOM 868 CE2 TYR A 56 4.646 0.158 7.927 1.00 0.00 C ATOM 869 CZ TYR A 56 4.480 -0.149 9.282 1.00 0.00 C ATOM 870 OH TYR A 56 4.742 0.805 10.243 1.00 0.00 O ATOM 0 H TYR A 56 2.655 -1.386 4.963 1.00 0.00 H new ATOM 0 HA TYR A 56 1.884 -4.051 5.406 1.00 0.00 H new ATOM 0 HB2 TYR A 56 4.014 -4.105 6.614 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.200 -2.894 5.362 1.00 0.00 H new ATOM 0 HD1 TYR A 56 3.448 -3.379 8.980 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.508 -0.571 5.905 1.00 0.00 H new ATOM 0 HE1 TYR A 56 3.916 -1.662 10.708 1.00 0.00 H new ATOM 0 HE2 TYR A 56 4.980 1.142 7.634 1.00 0.00 H new ATOM 0 HH TYR A 56 5.034 1.634 9.810 1.00 0.00 H new ATOM 880 N GLU A 57 1.225 -4.473 7.833 1.00 0.00 N ATOM 881 CA GLU A 57 0.475 -4.641 9.110 1.00 0.00 C ATOM 882 C GLU A 57 1.209 -5.622 10.027 1.00 0.00 C ATOM 883 O GLU A 57 1.971 -5.165 10.863 1.00 0.00 O ATOM 884 CB GLU A 57 -0.883 -5.208 8.698 1.00 0.00 C ATOM 885 CG GLU A 57 -1.805 -5.268 9.917 1.00 0.00 C ATOM 886 CD GLU A 57 -2.213 -6.717 10.179 1.00 0.00 C ATOM 887 OE1 GLU A 57 -1.367 -7.481 10.613 1.00 0.00 O ATOM 888 OE2 GLU A 57 -3.366 -7.040 9.941 1.00 0.00 O ATOM 889 OXT GLU A 57 0.998 -6.815 9.876 1.00 0.00 O ATOM 0 H GLU A 57 1.587 -5.335 7.426 1.00 0.00 H new ATOM 0 HA GLU A 57 0.377 -3.704 9.659 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.329 -4.585 7.923 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.759 -6.204 8.274 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.297 -4.859 10.790 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.690 -4.655 9.747 1.00 0.00 H new TER 896 GLU A 57 HETATM 897 ZN ZN A 58 3.369 13.700 -2.197 1.00 0.00 ZN