USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 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 25 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 28 SER OG : rot 141:sc= 1.71 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0124) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 81:sc= 0.00157 USER MOD Single : A 21 THR OG1 : rot 6:sc= 1.23 USER MOD Single : A 26 SER OG : rot 51:sc= 1.29 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.0651 X(o=-0.065,f=-0.0065) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -43:sc= 1.05 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.69 K(o=-1.7,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.752 15.018 -3.816 1.00 0.00 N ATOM 2 CA ALA A 1 16.540 14.255 -4.214 1.00 0.00 C ATOM 3 C ALA A 1 16.910 12.868 -4.728 1.00 0.00 C ATOM 4 O ALA A 1 17.200 12.691 -5.912 1.00 0.00 O ATOM 5 CB ALA A 1 15.761 15.019 -5.274 1.00 0.00 C ATOM 0 H1 ALA A 1 17.472 15.958 -3.470 1.00 0.00 H new ATOM 0 H2 ALA A 1 18.252 14.506 -3.062 1.00 0.00 H new ATOM 0 H3 ALA A 1 18.381 15.124 -4.638 1.00 0.00 H new ATOM 0 HA ALA A 1 15.911 14.133 -3.332 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.876 14.449 -5.557 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.457 15.987 -4.875 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.391 15.169 -6.151 1.00 0.00 H new ATOM 13 N MET A 2 16.899 11.888 -3.831 1.00 0.00 N ATOM 14 CA MET A 2 17.234 10.516 -4.194 1.00 0.00 C ATOM 15 C MET A 2 16.260 9.531 -3.557 1.00 0.00 C ATOM 16 O MET A 2 16.626 8.401 -3.233 1.00 0.00 O ATOM 17 CB MET A 2 18.665 10.187 -3.764 1.00 0.00 C ATOM 18 CG MET A 2 18.961 10.540 -2.315 1.00 0.00 C ATOM 19 SD MET A 2 20.724 10.743 -1.996 1.00 0.00 S ATOM 20 CE MET A 2 20.696 12.032 -0.753 1.00 0.00 C ATOM 0 H MET A 2 16.662 12.018 -2.848 1.00 0.00 H new ATOM 0 HA MET A 2 17.158 10.425 -5.277 1.00 0.00 H new ATOM 0 HB2 MET A 2 18.845 9.122 -3.914 1.00 0.00 H new ATOM 0 HB3 MET A 2 19.362 10.722 -4.409 1.00 0.00 H new ATOM 0 HG2 MET A 2 18.440 11.462 -2.056 1.00 0.00 H new ATOM 0 HG3 MET A 2 18.566 9.758 -1.667 1.00 0.00 H new ATOM 0 HE1 MET A 2 21.716 12.270 -0.452 1.00 0.00 H new ATOM 0 HE2 MET A 2 20.222 12.923 -1.164 1.00 0.00 H new ATOM 0 HE3 MET A 2 20.133 11.689 0.115 1.00 0.00 H new ATOM 30 N ASP A 3 15.017 9.967 -3.378 1.00 0.00 N ATOM 31 CA ASP A 3 13.989 9.124 -2.779 1.00 0.00 C ATOM 32 C ASP A 3 12.887 8.811 -3.786 1.00 0.00 C ATOM 33 O ASP A 3 12.072 9.672 -4.117 1.00 0.00 O ATOM 34 CB ASP A 3 13.392 9.808 -1.549 1.00 0.00 C ATOM 35 CG ASP A 3 14.355 9.836 -0.378 1.00 0.00 C ATOM 36 OD1 ASP A 3 15.487 10.334 -0.553 1.00 0.00 O ATOM 37 OD2 ASP A 3 13.976 9.361 0.713 1.00 0.00 O ATOM 0 H ASP A 3 14.697 10.900 -3.639 1.00 0.00 H new ATOM 0 HA ASP A 3 14.455 8.187 -2.475 1.00 0.00 H new ATOM 0 HB2 ASP A 3 13.108 10.828 -1.806 1.00 0.00 H new ATOM 0 HB3 ASP A 3 12.481 9.288 -1.254 1.00 0.00 H new ATOM 42 N CYS A 4 12.868 7.573 -4.270 1.00 0.00 N ATOM 43 CA CYS A 4 11.866 7.146 -5.240 1.00 0.00 C ATOM 44 C CYS A 4 10.815 6.259 -4.581 1.00 0.00 C ATOM 45 O CYS A 4 11.133 5.433 -3.725 1.00 0.00 O ATOM 46 CB CYS A 4 12.531 6.397 -6.396 1.00 0.00 C ATOM 47 SG CYS A 4 11.786 6.731 -8.025 1.00 0.00 S ATOM 0 H CYS A 4 13.535 6.848 -4.006 1.00 0.00 H new ATOM 0 HA CYS A 4 11.372 8.036 -5.630 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.587 6.666 -6.429 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.481 5.326 -6.198 1.00 0.00 H new ATOM 52 N THR A 5 9.561 6.436 -4.985 1.00 0.00 N ATOM 53 CA THR A 5 8.463 5.652 -4.434 1.00 0.00 C ATOM 54 C THR A 5 8.666 4.165 -4.706 1.00 0.00 C ATOM 55 O THR A 5 8.541 3.709 -5.843 1.00 0.00 O ATOM 56 CB THR A 5 7.131 6.113 -5.027 1.00 0.00 C ATOM 57 OG1 THR A 5 7.218 6.214 -6.438 1.00 0.00 O ATOM 58 CG2 THR A 5 6.673 7.455 -4.499 1.00 0.00 C ATOM 0 H THR A 5 9.281 7.116 -5.692 1.00 0.00 H new ATOM 0 HA THR A 5 8.445 5.807 -3.355 1.00 0.00 H new ATOM 0 HB THR A 5 6.405 5.356 -4.729 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.356 6.509 -6.799 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.722 7.722 -4.960 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.548 7.397 -3.418 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.418 8.214 -4.738 1.00 0.00 H new ATOM 66 N THR A 6 8.979 3.413 -3.656 1.00 0.00 N ATOM 67 CA THR A 6 9.199 1.977 -3.781 1.00 0.00 C ATOM 68 C THR A 6 8.899 1.264 -2.467 1.00 0.00 C ATOM 69 O THR A 6 9.253 1.747 -1.392 1.00 0.00 O ATOM 70 CB THR A 6 10.640 1.697 -4.210 1.00 0.00 C ATOM 71 OG1 THR A 6 10.925 0.311 -4.134 1.00 0.00 O ATOM 72 CG2 THR A 6 11.667 2.424 -3.370 1.00 0.00 C ATOM 0 H THR A 6 9.086 3.775 -2.708 1.00 0.00 H new ATOM 0 HA THR A 6 8.520 1.595 -4.543 1.00 0.00 H new ATOM 0 HB THR A 6 10.712 2.060 -5.235 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.851 0.152 -4.414 1.00 0.00 H new ATOM 0 HG21 THR A 6 12.668 2.181 -3.728 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.505 3.499 -3.447 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.569 2.116 -2.329 1.00 0.00 H new ATOM 80 N GLY A 7 8.245 0.111 -2.561 1.00 0.00 N ATOM 81 CA GLY A 7 7.909 -0.651 -1.373 1.00 0.00 C ATOM 82 C GLY A 7 6.630 -1.451 -1.537 1.00 0.00 C ATOM 83 O GLY A 7 6.292 -1.860 -2.648 1.00 0.00 O ATOM 0 H GLY A 7 7.942 -0.309 -3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.729 -1.328 -1.136 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.802 0.029 -0.528 1.00 0.00 H new ATOM 87 N PRO A 8 5.891 -1.691 -0.441 1.00 0.00 N ATOM 88 CA PRO A 8 4.638 -2.452 -0.484 1.00 0.00 C ATOM 89 C PRO A 8 3.669 -1.913 -1.530 1.00 0.00 C ATOM 90 O PRO A 8 3.279 -2.626 -2.455 1.00 0.00 O ATOM 91 CB PRO A 8 4.062 -2.270 0.922 1.00 0.00 C ATOM 92 CG PRO A 8 5.246 -1.998 1.785 1.00 0.00 C ATOM 93 CD PRO A 8 6.218 -1.240 0.925 1.00 0.00 C ATOM 0 HA PRO A 8 4.804 -3.494 -0.759 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.351 -1.445 0.954 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.530 -3.163 1.250 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.964 -1.416 2.662 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.687 -2.927 2.147 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.094 -0.162 1.033 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.251 -1.470 1.188 1.00 0.00 H new ATOM 101 N CYS A 9 3.283 -0.651 -1.378 1.00 0.00 N ATOM 102 CA CYS A 9 2.358 -0.016 -2.310 1.00 0.00 C ATOM 103 C CYS A 9 3.112 0.825 -3.335 1.00 0.00 C ATOM 104 O CYS A 9 2.639 1.882 -3.754 1.00 0.00 O ATOM 105 CB CYS A 9 1.357 0.858 -1.553 1.00 0.00 C ATOM 106 SG CYS A 9 -0.196 1.162 -2.455 1.00 0.00 S ATOM 0 H CYS A 9 3.596 -0.047 -0.618 1.00 0.00 H new ATOM 0 HA CYS A 9 1.817 -0.801 -2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.124 0.383 -0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.826 1.815 -1.326 1.00 0.00 H new ATOM 111 N CYS A 10 4.286 0.349 -3.736 1.00 0.00 N ATOM 112 CA CYS A 10 5.105 1.057 -4.713 1.00 0.00 C ATOM 113 C CYS A 10 5.954 0.081 -5.521 1.00 0.00 C ATOM 114 O CYS A 10 6.731 -0.693 -4.961 1.00 0.00 O ATOM 115 CB CYS A 10 6.006 2.075 -4.012 1.00 0.00 C ATOM 116 SG CYS A 10 5.111 3.494 -3.300 1.00 0.00 S ATOM 0 H CYS A 10 4.692 -0.524 -3.399 1.00 0.00 H new ATOM 0 HA CYS A 10 4.438 1.582 -5.397 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.557 1.571 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 10 6.743 2.444 -4.726 1.00 0.00 H new ATOM 121 N ARG A 11 5.800 0.122 -6.840 1.00 0.00 N ATOM 122 CA ARG A 11 6.553 -0.759 -7.725 1.00 0.00 C ATOM 123 C ARG A 11 7.664 0.006 -8.438 1.00 0.00 C ATOM 124 O ARG A 11 7.400 0.862 -9.281 1.00 0.00 O ATOM 125 CB ARG A 11 5.620 -1.401 -8.754 1.00 0.00 C ATOM 126 CG ARG A 11 5.005 -2.709 -8.283 1.00 0.00 C ATOM 127 CD ARG A 11 4.621 -3.598 -9.455 1.00 0.00 C ATOM 128 NE ARG A 11 4.235 -4.938 -9.022 1.00 0.00 N ATOM 129 CZ ARG A 11 4.182 -5.993 -9.832 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.490 -5.867 -11.118 1.00 0.00 N ATOM 131 NH2 ARG A 11 3.821 -7.177 -9.357 1.00 0.00 N ATOM 0 H ARG A 11 5.161 0.756 -7.320 1.00 0.00 H new ATOM 0 HA ARG A 11 7.007 -1.542 -7.117 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.821 -0.700 -8.996 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.176 -1.581 -9.674 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.713 -3.235 -7.642 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.122 -2.500 -7.679 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.795 -3.142 -10.001 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.460 -3.668 -10.147 1.00 0.00 H new ATOM 0 HE ARG A 11 3.992 -5.074 -8.041 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.769 -4.959 -11.489 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.448 -6.679 -11.734 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.584 -7.280 -8.370 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.781 -7.985 -9.978 1.00 0.00 H new ATOM 145 N GLN A 12 8.909 -0.311 -8.092 1.00 0.00 N ATOM 146 CA GLN A 12 10.064 0.344 -8.696 1.00 0.00 C ATOM 147 C GLN A 12 10.084 1.833 -8.362 1.00 0.00 C ATOM 148 O GLN A 12 10.808 2.269 -7.467 1.00 0.00 O ATOM 149 CB GLN A 12 10.057 0.144 -10.214 1.00 0.00 C ATOM 150 CG GLN A 12 10.865 -1.059 -10.672 1.00 0.00 C ATOM 151 CD GLN A 12 11.085 -1.077 -12.172 1.00 0.00 C ATOM 152 OE1 GLN A 12 10.184 -1.416 -12.939 1.00 0.00 O ATOM 153 NE2 GLN A 12 12.288 -0.710 -12.599 1.00 0.00 N ATOM 0 H GLN A 12 9.143 -1.018 -7.396 1.00 0.00 H new ATOM 0 HA GLN A 12 10.965 -0.111 -8.284 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.027 0.030 -10.552 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.452 1.040 -10.692 1.00 0.00 H new ATOM 0 HG2 GLN A 12 11.831 -1.057 -10.167 1.00 0.00 H new ATOM 0 HG3 GLN A 12 10.351 -1.972 -10.373 1.00 0.00 H new ATOM 0 HE21 GLN A 12 13.006 -0.436 -11.928 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.494 -0.702 -13.598 1.00 0.00 H new ATOM 162 N CYS A 13 9.287 2.607 -9.088 1.00 0.00 N ATOM 163 CA CYS A 13 9.211 4.047 -8.870 1.00 0.00 C ATOM 164 C CYS A 13 7.811 4.570 -9.171 1.00 0.00 C ATOM 165 O CYS A 13 7.648 5.674 -9.692 1.00 0.00 O ATOM 166 CB CYS A 13 10.238 4.770 -9.745 1.00 0.00 C ATOM 167 SG CYS A 13 11.881 4.940 -8.976 1.00 0.00 S ATOM 0 H CYS A 13 8.683 2.262 -9.834 1.00 0.00 H new ATOM 0 HA CYS A 13 9.434 4.243 -7.821 1.00 0.00 H new ATOM 0 HB2 CYS A 13 10.343 4.229 -10.686 1.00 0.00 H new ATOM 0 HB3 CYS A 13 9.858 5.762 -9.988 1.00 0.00 H new ATOM 172 N LYS A 14 6.802 3.771 -8.840 1.00 0.00 N ATOM 173 CA LYS A 14 5.415 4.153 -9.074 1.00 0.00 C ATOM 174 C LYS A 14 4.540 3.787 -7.880 1.00 0.00 C ATOM 175 O LYS A 14 4.660 2.697 -7.321 1.00 0.00 O ATOM 176 CB LYS A 14 4.883 3.474 -10.338 1.00 0.00 C ATOM 177 CG LYS A 14 5.490 4.017 -11.621 1.00 0.00 C ATOM 178 CD LYS A 14 4.525 3.895 -12.789 1.00 0.00 C ATOM 179 CE LYS A 14 5.017 4.667 -14.002 1.00 0.00 C ATOM 180 NZ LYS A 14 6.308 4.131 -14.516 1.00 0.00 N ATOM 0 H LYS A 14 6.920 2.854 -8.409 1.00 0.00 H new ATOM 0 HA LYS A 14 5.381 5.234 -9.208 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.081 2.404 -10.277 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.801 3.596 -10.378 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.763 5.063 -11.481 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.408 3.475 -11.848 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.401 2.844 -13.051 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.545 4.268 -12.493 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.266 4.622 -14.790 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.139 5.718 -13.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.567 4.629 -15.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.052 4.275 -13.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.208 3.115 -14.712 1.00 0.00 H new ATOM 194 N LEU A 15 3.659 4.705 -7.494 1.00 0.00 N ATOM 195 CA LEU A 15 2.764 4.478 -6.366 1.00 0.00 C ATOM 196 C LEU A 15 1.393 4.010 -6.844 1.00 0.00 C ATOM 197 O LEU A 15 0.743 4.679 -7.647 1.00 0.00 O ATOM 198 CB LEU A 15 2.618 5.757 -5.538 1.00 0.00 C ATOM 199 CG LEU A 15 2.283 5.538 -4.062 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.885 6.643 -3.209 1.00 0.00 C ATOM 201 CD2 LEU A 15 0.776 5.470 -3.864 1.00 0.00 C ATOM 0 H LEU A 15 3.546 5.612 -7.946 1.00 0.00 H new ATOM 0 HA LEU A 15 3.198 3.696 -5.742 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.548 6.322 -5.604 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.838 6.374 -5.984 1.00 0.00 H new ATOM 0 HG LEU A 15 2.715 4.588 -3.747 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.636 6.471 -2.162 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.968 6.646 -3.329 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.482 7.606 -3.524 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.554 5.314 -2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.323 6.404 -4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.369 4.643 -4.446 1.00 0.00 H new ATOM 213 N LYS A 16 0.961 2.856 -6.347 1.00 0.00 N ATOM 214 CA LYS A 16 -0.332 2.298 -6.724 1.00 0.00 C ATOM 215 C LYS A 16 -1.468 3.238 -6.326 1.00 0.00 C ATOM 216 O LYS A 16 -1.363 3.970 -5.342 1.00 0.00 O ATOM 217 CB LYS A 16 -0.532 0.931 -6.067 1.00 0.00 C ATOM 218 CG LYS A 16 -0.018 -0.228 -6.905 1.00 0.00 C ATOM 219 CD LYS A 16 0.552 -1.336 -6.034 1.00 0.00 C ATOM 220 CE LYS A 16 1.368 -2.323 -6.852 1.00 0.00 C ATOM 221 NZ LYS A 16 0.523 -3.416 -7.409 1.00 0.00 N ATOM 0 H LYS A 16 1.487 2.289 -5.682 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.346 2.178 -7.807 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.025 0.923 -5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.594 0.784 -5.871 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.829 -0.625 -7.516 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.751 0.130 -7.590 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.179 -0.902 -5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.261 -1.861 -5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.864 -1.796 -7.667 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.151 -2.752 -6.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.117 -4.068 -7.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.070 -3.935 -6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.209 -3.009 -8.026 1.00 0.00 H new ATOM 235 N PRO A 17 -2.575 3.228 -7.089 1.00 0.00 N ATOM 236 CA PRO A 17 -3.733 4.084 -6.811 1.00 0.00 C ATOM 237 C PRO A 17 -4.219 3.950 -5.372 1.00 0.00 C ATOM 238 O PRO A 17 -4.196 2.862 -4.797 1.00 0.00 O ATOM 239 CB PRO A 17 -4.797 3.571 -7.785 1.00 0.00 C ATOM 240 CG PRO A 17 -4.025 2.960 -8.902 1.00 0.00 C ATOM 241 CD PRO A 17 -2.783 2.384 -8.281 1.00 0.00 C ATOM 0 HA PRO A 17 -3.498 5.141 -6.935 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.450 2.840 -7.309 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.432 4.382 -8.140 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.607 2.185 -9.401 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.774 3.706 -9.657 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.916 1.336 -8.013 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.933 2.433 -8.962 1.00 0.00 H new ATOM 249 N ALA A 18 -4.659 5.064 -4.796 1.00 0.00 N ATOM 250 CA ALA A 18 -5.151 5.071 -3.424 1.00 0.00 C ATOM 251 C ALA A 18 -6.356 4.150 -3.268 1.00 0.00 C ATOM 252 O ALA A 18 -7.449 4.455 -3.744 1.00 0.00 O ATOM 253 CB ALA A 18 -5.509 6.487 -2.999 1.00 0.00 C ATOM 0 H ALA A 18 -4.685 5.973 -5.258 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.356 4.699 -2.778 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.875 6.477 -1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.624 7.121 -3.063 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.285 6.879 -3.657 1.00 0.00 H new ATOM 259 N GLY A 19 -6.148 3.021 -2.598 1.00 0.00 N ATOM 260 CA GLY A 19 -7.226 2.072 -2.391 1.00 0.00 C ATOM 261 C GLY A 19 -6.796 0.641 -2.646 1.00 0.00 C ATOM 262 O GLY A 19 -7.332 -0.291 -2.046 1.00 0.00 O ATOM 0 H GLY A 19 -5.252 2.747 -2.195 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.593 2.161 -1.368 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.057 2.321 -3.051 1.00 0.00 H new ATOM 266 N THR A 20 -5.827 0.466 -3.539 1.00 0.00 N ATOM 267 CA THR A 20 -5.326 -0.862 -3.872 1.00 0.00 C ATOM 268 C THR A 20 -4.746 -1.550 -2.640 1.00 0.00 C ATOM 269 O THR A 20 -4.084 -0.917 -1.817 1.00 0.00 O ATOM 270 CB THR A 20 -4.261 -0.768 -4.966 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.773 -0.105 -6.108 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.742 -2.118 -5.413 1.00 0.00 C ATOM 0 H THR A 20 -5.374 1.227 -4.045 1.00 0.00 H new ATOM 0 HA THR A 20 -6.163 -1.457 -4.238 1.00 0.00 H new ATOM 0 HB THR A 20 -3.438 -0.209 -4.521 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.748 0.864 -5.962 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.990 -1.980 -6.190 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.296 -2.636 -4.564 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.566 -2.712 -5.808 1.00 0.00 H new ATOM 280 N THR A 21 -4.999 -2.849 -2.519 1.00 0.00 N ATOM 281 CA THR A 21 -4.502 -3.622 -1.387 1.00 0.00 C ATOM 282 C THR A 21 -3.010 -3.902 -1.533 1.00 0.00 C ATOM 283 O THR A 21 -2.602 -4.757 -2.319 1.00 0.00 O ATOM 284 CB THR A 21 -5.270 -4.940 -1.266 1.00 0.00 C ATOM 285 OG1 THR A 21 -4.872 -5.847 -2.279 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.770 -4.769 -1.367 1.00 0.00 C ATOM 0 H THR A 21 -5.545 -3.388 -3.191 1.00 0.00 H new ATOM 0 HA THR A 21 -4.657 -3.035 -0.482 1.00 0.00 H new ATOM 0 HB THR A 21 -5.030 -5.325 -0.275 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.117 -5.470 -2.777 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.254 -5.741 -1.273 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.116 -4.113 -0.568 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.022 -4.330 -2.332 1.00 0.00 H new ATOM 294 N CYS A 22 -2.200 -3.175 -0.770 1.00 0.00 N ATOM 295 CA CYS A 22 -0.752 -3.345 -0.814 1.00 0.00 C ATOM 296 C CYS A 22 -0.333 -4.631 -0.109 1.00 0.00 C ATOM 297 O CYS A 22 0.656 -5.262 -0.482 1.00 0.00 O ATOM 298 CB CYS A 22 -0.057 -2.146 -0.168 1.00 0.00 C ATOM 299 SG CYS A 22 -0.631 -1.774 1.521 1.00 0.00 S ATOM 0 H CYS A 22 -2.521 -2.463 -0.114 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.451 -3.411 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.017 -2.332 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.213 -1.268 -0.795 1.00 0.00 H new ATOM 304 N TRP A 23 -1.093 -5.014 0.913 1.00 0.00 N ATOM 305 CA TRP A 23 -0.800 -6.225 1.671 1.00 0.00 C ATOM 306 C TRP A 23 -2.067 -7.044 1.896 1.00 0.00 C ATOM 307 O TRP A 23 -3.034 -6.562 2.486 1.00 0.00 O ATOM 308 CB TRP A 23 -0.163 -5.869 3.015 1.00 0.00 C ATOM 309 CG TRP A 23 0.363 -7.059 3.757 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.408 -7.858 3.389 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.131 -7.587 4.993 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.594 -8.850 4.322 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.662 -8.705 5.316 1.00 0.00 C ATOM 314 CE3 TRP A 23 -1.166 -7.223 5.859 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.451 -9.460 6.467 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -1.374 -7.973 7.001 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.569 -9.080 7.296 1.00 0.00 C ATOM 0 H TRP A 23 -1.915 -4.503 1.235 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.098 -6.826 1.093 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.652 -5.165 2.847 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.901 -5.360 3.635 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.001 -7.729 2.496 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.309 -9.576 4.281 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.792 -6.371 5.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.070 -10.315 6.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.171 -7.701 7.677 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.757 -9.646 8.197 1.00 0.00 H new ATOM 328 N ARG A 24 -2.054 -8.286 1.424 1.00 0.00 N ATOM 329 CA ARG A 24 -3.201 -9.173 1.574 1.00 0.00 C ATOM 330 C ARG A 24 -2.754 -10.628 1.683 1.00 0.00 C ATOM 331 O ARG A 24 -1.587 -10.947 1.460 1.00 0.00 O ATOM 332 CB ARG A 24 -4.158 -9.009 0.392 1.00 0.00 C ATOM 333 CG ARG A 24 -3.519 -9.307 -0.954 1.00 0.00 C ATOM 334 CD ARG A 24 -4.521 -9.909 -1.926 1.00 0.00 C ATOM 335 NE ARG A 24 -3.901 -10.270 -3.199 1.00 0.00 N ATOM 336 CZ ARG A 24 -3.501 -9.382 -4.106 1.00 0.00 C ATOM 337 NH1 ARG A 24 -3.653 -8.082 -3.885 1.00 0.00 N ATOM 338 NH2 ARG A 24 -2.946 -9.795 -5.238 1.00 0.00 N ATOM 0 H ARG A 24 -1.261 -8.701 0.934 1.00 0.00 H new ATOM 0 HA ARG A 24 -3.720 -8.901 2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.013 -9.670 0.533 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.542 -7.989 0.385 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.109 -8.389 -1.375 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.685 -9.995 -0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.973 -10.795 -1.479 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.326 -9.196 -2.104 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.767 -11.260 -3.404 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.078 -7.759 -3.016 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.344 -7.406 -4.584 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.826 -10.793 -5.413 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.639 -9.115 -5.933 1.00 0.00 H new ATOM 352 N THR A 25 -3.692 -11.505 2.027 1.00 0.00 N ATOM 353 CA THR A 25 -3.394 -12.926 2.165 1.00 0.00 C ATOM 354 C THR A 25 -4.675 -13.738 2.322 1.00 0.00 C ATOM 355 O THR A 25 -4.821 -14.809 1.732 1.00 0.00 O ATOM 356 CB THR A 25 -2.476 -13.163 3.365 1.00 0.00 C ATOM 357 OG1 THR A 25 -2.693 -12.183 4.364 1.00 0.00 O ATOM 358 CG2 THR A 25 -1.005 -13.137 3.007 1.00 0.00 C ATOM 0 H THR A 25 -4.663 -11.257 2.215 1.00 0.00 H new ATOM 0 HA THR A 25 -2.886 -13.254 1.258 1.00 0.00 H new ATOM 0 HB THR A 25 -2.727 -14.159 3.729 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.098 -12.353 5.124 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.409 -13.312 3.903 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.795 -13.916 2.274 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.750 -12.165 2.586 1.00 0.00 H new ATOM 366 N SER A 26 -5.599 -13.220 3.121 1.00 0.00 N ATOM 367 CA SER A 26 -6.871 -13.893 3.359 1.00 0.00 C ATOM 368 C SER A 26 -7.818 -13.002 4.155 1.00 0.00 C ATOM 369 O SER A 26 -8.736 -12.399 3.599 1.00 0.00 O ATOM 370 CB SER A 26 -6.643 -15.211 4.101 1.00 0.00 C ATOM 371 OG SER A 26 -6.425 -16.277 3.193 1.00 0.00 O ATOM 0 H SER A 26 -5.492 -12.335 3.616 1.00 0.00 H new ATOM 0 HA SER A 26 -7.329 -14.104 2.393 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.784 -15.114 4.765 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.507 -15.434 4.727 1.00 0.00 H new ATOM 0 HG SER A 26 -5.731 -16.022 2.550 1.00 0.00 H new ATOM 377 N VAL A 27 -7.587 -12.925 5.459 1.00 0.00 N ATOM 378 CA VAL A 27 -8.417 -12.109 6.337 1.00 0.00 C ATOM 379 C VAL A 27 -7.823 -10.716 6.516 1.00 0.00 C ATOM 380 O VAL A 27 -8.550 -9.740 6.700 1.00 0.00 O ATOM 381 CB VAL A 27 -8.586 -12.765 7.721 1.00 0.00 C ATOM 382 CG1 VAL A 27 -9.610 -12.006 8.551 1.00 0.00 C ATOM 383 CG2 VAL A 27 -8.983 -14.226 7.575 1.00 0.00 C ATOM 0 H VAL A 27 -6.831 -13.418 5.933 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.394 -12.026 5.861 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.629 -12.723 8.241 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.716 -12.484 9.525 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.278 -10.977 8.686 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.571 -12.012 8.037 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.098 -14.672 8.563 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.927 -14.294 7.034 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.209 -14.760 7.023 1.00 0.00 H new ATOM 387 N SER A 28 -6.498 -10.632 6.462 1.00 0.00 N ATOM 388 CA SER A 28 -5.806 -9.358 6.618 1.00 0.00 C ATOM 389 C SER A 28 -5.599 -8.682 5.266 1.00 0.00 C ATOM 390 O SER A 28 -4.931 -9.225 4.386 1.00 0.00 O ATOM 391 CB SER A 28 -4.458 -9.568 7.309 1.00 0.00 C ATOM 392 OG SER A 28 -3.492 -10.071 6.402 1.00 0.00 O ATOM 0 H SER A 28 -5.882 -11.431 6.311 1.00 0.00 H new ATOM 0 HA SER A 28 -6.426 -8.709 7.237 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.110 -8.624 7.729 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.577 -10.262 8.141 1.00 0.00 H new ATOM 0 HG SER A 28 -2.625 -9.649 6.580 1.00 0.00 H new ATOM 398 N SER A 29 -6.175 -7.495 5.109 1.00 0.00 N ATOM 399 CA SER A 29 -6.053 -6.745 3.865 1.00 0.00 C ATOM 400 C SER A 29 -5.825 -5.263 4.143 1.00 0.00 C ATOM 401 O SER A 29 -6.700 -4.579 4.674 1.00 0.00 O ATOM 402 CB SER A 29 -7.308 -6.928 3.010 1.00 0.00 C ATOM 403 OG SER A 29 -6.981 -7.002 1.633 1.00 0.00 O ATOM 0 H SER A 29 -6.731 -7.032 5.828 1.00 0.00 H new ATOM 0 HA SER A 29 -5.191 -7.131 3.321 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.829 -7.837 3.313 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.992 -6.097 3.180 1.00 0.00 H new ATOM 0 HG SER A 29 -7.800 -7.121 1.108 1.00 0.00 H new ATOM 409 N HIS A 30 -4.644 -4.773 3.781 1.00 0.00 N ATOM 410 CA HIS A 30 -4.301 -3.371 3.992 1.00 0.00 C ATOM 411 C HIS A 30 -4.318 -2.603 2.674 1.00 0.00 C ATOM 412 O HIS A 30 -3.595 -2.941 1.737 1.00 0.00 O ATOM 413 CB HIS A 30 -2.923 -3.255 4.646 1.00 0.00 C ATOM 414 CG HIS A 30 -2.859 -3.850 6.018 1.00 0.00 C ATOM 415 ND1 HIS A 30 -1.693 -3.933 6.749 1.00 0.00 N ATOM 416 CD2 HIS A 30 -3.827 -4.394 6.794 1.00 0.00 C ATOM 417 CE1 HIS A 30 -1.946 -4.503 7.914 1.00 0.00 C ATOM 418 NE2 HIS A 30 -3.233 -4.791 7.966 1.00 0.00 N ATOM 0 H HIS A 30 -3.909 -5.326 3.340 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.048 -2.935 4.655 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.186 -3.747 4.011 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.644 -2.203 4.702 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.871 -4.496 6.538 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.223 -4.700 8.691 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -3.709 -5.237 8.750 1.00 0.00 H new ATOM 427 N TYR A 31 -5.148 -1.567 2.610 1.00 0.00 N ATOM 428 CA TYR A 31 -5.259 -0.750 1.407 1.00 0.00 C ATOM 429 C TYR A 31 -4.219 0.365 1.409 1.00 0.00 C ATOM 430 O TYR A 31 -3.524 0.578 2.402 1.00 0.00 O ATOM 431 CB TYR A 31 -6.664 -0.153 1.299 1.00 0.00 C ATOM 432 CG TYR A 31 -7.770 -1.166 1.492 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.480 -1.228 2.685 1.00 0.00 C ATOM 434 CD2 TYR A 31 -8.103 -2.059 0.482 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.491 -2.153 2.865 1.00 0.00 C ATOM 436 CE2 TYR A 31 -9.114 -2.986 0.655 1.00 0.00 C ATOM 437 CZ TYR A 31 -9.804 -3.029 1.848 1.00 0.00 C ATOM 438 OH TYR A 31 -10.810 -3.951 2.024 1.00 0.00 O ATOM 0 H TYR A 31 -5.753 -1.273 3.377 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.076 -1.391 0.544 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.772 0.636 2.043 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.777 0.314 0.320 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.238 -0.543 3.484 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.564 -2.029 -0.453 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.033 -2.189 3.798 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.362 -3.673 -0.140 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.904 -4.491 1.212 1.00 0.00 H new ATOM 448 N CYS A 32 -4.117 1.074 0.289 1.00 0.00 N ATOM 449 CA CYS A 32 -3.161 2.168 0.162 1.00 0.00 C ATOM 450 C CYS A 32 -3.752 3.471 0.690 1.00 0.00 C ATOM 451 O CYS A 32 -4.937 3.540 1.015 1.00 0.00 O ATOM 452 CB CYS A 32 -2.742 2.339 -1.300 1.00 0.00 C ATOM 453 SG CYS A 32 -0.989 2.781 -1.524 1.00 0.00 S ATOM 0 H CYS A 32 -4.684 0.911 -0.543 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.282 1.921 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.943 1.411 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.362 3.111 -1.757 1.00 0.00 H new ATOM 458 N THR A 33 -2.918 4.503 0.772 1.00 0.00 N ATOM 459 CA THR A 33 -3.358 5.804 1.260 1.00 0.00 C ATOM 460 C THR A 33 -3.555 6.781 0.105 1.00 0.00 C ATOM 461 O THR A 33 -4.518 7.547 0.084 1.00 0.00 O ATOM 462 CB THR A 33 -2.341 6.370 2.253 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.605 7.737 2.516 1.00 0.00 O ATOM 464 CG2 THR A 33 -0.911 6.263 1.771 1.00 0.00 C ATOM 0 H THR A 33 -1.934 4.463 0.507 1.00 0.00 H new ATOM 0 HA THR A 33 -4.314 5.670 1.766 1.00 0.00 H new ATOM 0 HB THR A 33 -2.450 5.766 3.154 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.945 8.081 3.154 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.242 6.682 2.522 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.660 5.215 1.606 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.800 6.814 0.837 1.00 0.00 H new ATOM 472 N GLY A 34 -2.637 6.747 -0.855 1.00 0.00 N ATOM 473 CA GLY A 34 -2.728 7.633 -2.000 1.00 0.00 C ATOM 474 C GLY A 34 -1.788 8.818 -1.893 1.00 0.00 C ATOM 475 O GLY A 34 -2.098 9.910 -2.370 1.00 0.00 O ATOM 0 H GLY A 34 -1.831 6.121 -0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.500 7.073 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.752 7.993 -2.096 1.00 0.00 H new ATOM 479 N ARG A 35 -0.637 8.603 -1.265 1.00 0.00 N ATOM 480 CA ARG A 35 0.351 9.662 -1.097 1.00 0.00 C ATOM 481 C ARG A 35 1.744 9.079 -0.887 1.00 0.00 C ATOM 482 O ARG A 35 2.716 9.532 -1.491 1.00 0.00 O ATOM 483 CB ARG A 35 -0.024 10.556 0.086 1.00 0.00 C ATOM 484 CG ARG A 35 -0.909 11.732 -0.296 1.00 0.00 C ATOM 485 CD ARG A 35 -0.259 12.593 -1.367 1.00 0.00 C ATOM 486 NE ARG A 35 -0.529 14.014 -1.165 1.00 0.00 N ATOM 487 CZ ARG A 35 -1.720 14.577 -1.356 1.00 0.00 C ATOM 488 NH1 ARG A 35 -2.753 13.844 -1.752 1.00 0.00 N ATOM 489 NH2 ARG A 35 -1.879 15.877 -1.149 1.00 0.00 N ATOM 0 H ARG A 35 -0.365 7.705 -0.864 1.00 0.00 H new ATOM 0 HA ARG A 35 0.361 10.261 -2.007 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.537 9.955 0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.888 10.934 0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.869 11.364 -0.657 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.111 12.338 0.587 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.818 12.425 -1.363 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.626 12.290 -2.348 1.00 0.00 H new ATOM 0 HE ARG A 35 0.240 14.610 -0.860 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.637 12.843 -1.912 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.663 14.281 -1.897 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.089 16.445 -0.844 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.791 16.309 -1.295 1.00 0.00 H new ATOM 503 N SER A 36 1.830 8.073 -0.027 1.00 0.00 N ATOM 504 CA SER A 36 3.102 7.423 0.267 1.00 0.00 C ATOM 505 C SER A 36 2.980 5.908 0.142 1.00 0.00 C ATOM 506 O SER A 36 1.877 5.369 0.052 1.00 0.00 O ATOM 507 CB SER A 36 3.575 7.794 1.673 1.00 0.00 C ATOM 508 OG SER A 36 3.965 9.155 1.738 1.00 0.00 O ATOM 0 H SER A 36 1.033 7.688 0.480 1.00 0.00 H new ATOM 0 HA SER A 36 3.836 7.771 -0.459 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.776 7.607 2.390 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.413 7.158 1.957 1.00 0.00 H new ATOM 0 HG SER A 36 4.262 9.367 2.648 1.00 0.00 H new ATOM 514 N CYS A 37 4.121 5.226 0.139 1.00 0.00 N ATOM 515 CA CYS A 37 4.142 3.772 0.026 1.00 0.00 C ATOM 516 C CYS A 37 3.657 3.119 1.316 1.00 0.00 C ATOM 517 O CYS A 37 3.065 2.040 1.292 1.00 0.00 O ATOM 518 CB CYS A 37 5.554 3.286 -0.306 1.00 0.00 C ATOM 519 SG CYS A 37 6.294 4.091 -1.763 1.00 0.00 S ATOM 0 H CYS A 37 5.043 5.657 0.213 1.00 0.00 H new ATOM 0 HA CYS A 37 3.467 3.485 -0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.198 3.457 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.526 2.209 -0.474 1.00 0.00 H new ATOM 524 N GLU A 38 3.911 3.780 2.440 1.00 0.00 N ATOM 525 CA GLU A 38 3.500 3.263 3.740 1.00 0.00 C ATOM 526 C GLU A 38 1.979 3.213 3.850 1.00 0.00 C ATOM 527 O GLU A 38 1.311 4.247 3.825 1.00 0.00 O ATOM 528 CB GLU A 38 4.075 4.130 4.862 1.00 0.00 C ATOM 529 CG GLU A 38 4.214 3.397 6.186 1.00 0.00 C ATOM 530 CD GLU A 38 5.138 4.111 7.153 1.00 0.00 C ATOM 531 OE1 GLU A 38 4.699 4.407 8.285 1.00 0.00 O ATOM 532 OE2 GLU A 38 6.300 4.375 6.780 1.00 0.00 O ATOM 0 H GLU A 38 4.399 4.675 2.477 1.00 0.00 H new ATOM 0 HA GLU A 38 3.887 2.249 3.838 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.053 4.502 4.558 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.433 5.000 5.003 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.230 3.289 6.642 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.593 2.392 6.003 1.00 0.00 H new ATOM 539 N CYS A 39 1.439 2.005 3.970 1.00 0.00 N ATOM 540 CA CYS A 39 -0.003 1.820 4.084 1.00 0.00 C ATOM 541 C CYS A 39 -0.466 2.022 5.524 1.00 0.00 C ATOM 542 O CYS A 39 0.278 1.756 6.468 1.00 0.00 O ATOM 543 CB CYS A 39 -0.399 0.424 3.599 1.00 0.00 C ATOM 544 SG CYS A 39 0.285 -0.019 1.970 1.00 0.00 S ATOM 0 H CYS A 39 1.978 1.139 3.991 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.491 2.567 3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.068 -0.311 4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.486 0.362 3.554 1.00 0.00 H new ATOM 549 N PRO A 40 -1.709 2.498 5.713 1.00 0.00 N ATOM 550 CA PRO A 40 -2.270 2.734 7.047 1.00 0.00 C ATOM 551 C PRO A 40 -2.548 1.436 7.797 1.00 0.00 C ATOM 552 O PRO A 40 -2.430 0.346 7.236 1.00 0.00 O ATOM 553 CB PRO A 40 -3.577 3.475 6.758 1.00 0.00 C ATOM 554 CG PRO A 40 -3.956 3.051 5.382 1.00 0.00 C ATOM 555 CD PRO A 40 -2.664 2.841 4.642 1.00 0.00 C ATOM 0 HA PRO A 40 -1.582 3.289 7.685 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.350 3.212 7.480 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.441 4.555 6.816 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.546 2.135 5.405 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.566 3.811 4.894 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.748 2.041 3.907 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.359 3.738 4.104 1.00 0.00 H new ATOM 563 N SER A 41 -2.917 1.560 9.068 1.00 0.00 N ATOM 564 CA SER A 41 -3.212 0.395 9.895 1.00 0.00 C ATOM 565 C SER A 41 -4.712 0.269 10.142 1.00 0.00 C ATOM 566 O SER A 41 -5.140 -0.188 11.202 1.00 0.00 O ATOM 567 CB SER A 41 -2.470 0.491 11.229 1.00 0.00 C ATOM 568 OG SER A 41 -2.713 -0.652 12.031 1.00 0.00 O ATOM 0 H SER A 41 -3.019 2.455 9.547 1.00 0.00 H new ATOM 0 HA SER A 41 -2.874 -0.494 9.362 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.400 0.591 11.047 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.788 1.387 11.762 1.00 0.00 H new ATOM 0 HG SER A 41 -3.665 -0.882 11.993 1.00 0.00 H new ATOM 574 N TYR A 42 -5.505 0.677 9.157 1.00 0.00 N ATOM 575 CA TYR A 42 -6.957 0.610 9.267 1.00 0.00 C ATOM 576 C TYR A 42 -7.517 -0.519 8.405 1.00 0.00 C ATOM 577 O TYR A 42 -7.911 -0.299 7.259 1.00 0.00 O ATOM 578 CB TYR A 42 -7.584 1.943 8.853 1.00 0.00 C ATOM 579 CG TYR A 42 -7.764 2.910 10.001 1.00 0.00 C ATOM 580 CD1 TYR A 42 -9.032 3.319 10.398 1.00 0.00 C ATOM 581 CD2 TYR A 42 -6.667 3.415 10.689 1.00 0.00 C ATOM 582 CE1 TYR A 42 -9.201 4.203 11.446 1.00 0.00 C ATOM 583 CE2 TYR A 42 -6.828 4.299 11.738 1.00 0.00 C ATOM 584 CZ TYR A 42 -8.096 4.690 12.113 1.00 0.00 C ATOM 585 OH TYR A 42 -8.261 5.570 13.158 1.00 0.00 O ATOM 0 H TYR A 42 -5.166 1.058 8.273 1.00 0.00 H new ATOM 0 HA TYR A 42 -7.208 0.407 10.308 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.958 2.408 8.092 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -8.554 1.752 8.395 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -9.899 2.939 9.878 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -5.672 3.111 10.399 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -10.193 4.511 11.742 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -5.965 4.682 12.262 1.00 0.00 H new ATOM 0 HH TYR A 42 -7.384 5.816 13.520 1.00 0.00 H new ATOM 595 N PRO A 43 -7.560 -1.748 8.946 1.00 0.00 N ATOM 596 CA PRO A 43 -8.076 -2.913 8.220 1.00 0.00 C ATOM 597 C PRO A 43 -9.585 -2.847 8.015 1.00 0.00 C ATOM 598 O PRO A 43 -10.118 -3.414 7.061 1.00 0.00 O ATOM 599 CB PRO A 43 -7.711 -4.089 9.129 1.00 0.00 C ATOM 600 CG PRO A 43 -7.623 -3.500 10.494 1.00 0.00 C ATOM 601 CD PRO A 43 -7.111 -2.098 10.307 1.00 0.00 C ATOM 0 HA PRO A 43 -7.656 -2.986 7.217 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.467 -4.873 9.084 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.765 -4.541 8.831 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.598 -3.498 10.982 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.951 -4.080 11.127 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.522 -1.418 11.053 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.026 -2.051 10.396 1.00 0.00 H new ATOM 609 N GLY A 44 -10.270 -2.149 8.916 1.00 0.00 N ATOM 610 CA GLY A 44 -11.712 -2.021 8.815 1.00 0.00 C ATOM 611 C GLY A 44 -12.317 -1.322 10.016 1.00 0.00 C ATOM 612 O GLY A 44 -11.615 -0.647 10.769 1.00 0.00 O ATOM 0 H GLY A 44 -9.852 -1.670 9.714 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.962 -1.466 7.911 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -12.155 -3.012 8.713 1.00 0.00 H new ATOM 616 N ASN A 45 -13.624 -1.483 10.196 1.00 0.00 N ATOM 617 CA ASN A 45 -14.324 -0.861 11.313 1.00 0.00 C ATOM 618 C ASN A 45 -15.677 -1.526 11.545 1.00 0.00 C ATOM 619 O ASN A 45 -15.852 -2.285 12.498 1.00 0.00 O ATOM 620 CB ASN A 45 -14.515 0.634 11.055 1.00 0.00 C ATOM 621 CG ASN A 45 -13.299 1.449 11.450 1.00 0.00 C ATOM 622 OD1 ASN A 45 -12.422 1.715 10.629 1.00 0.00 O ATOM 623 ND2 ASN A 45 -13.242 1.851 12.714 1.00 0.00 N ATOM 0 H ASN A 45 -14.219 -2.039 9.582 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.716 -0.992 12.208 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -14.728 0.793 9.998 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -15.383 0.988 11.612 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -12.448 2.403 13.038 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -13.992 1.607 13.361 1.00 0.00 H new ATOM 630 N GLY A 46 -16.632 -1.234 10.667 1.00 0.00 N ATOM 631 CA GLY A 46 -17.957 -1.812 10.794 1.00 0.00 C ATOM 632 C GLY A 46 -18.153 -3.016 9.894 1.00 0.00 C ATOM 633 O GLY A 46 -17.420 -4.013 10.067 1.00 0.00 O ATOM 634 OXT GLY A 46 -19.040 -2.964 9.016 1.00 0.00 O ATOM 0 H GLY A 46 -16.512 -0.608 9.871 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -18.124 -2.106 11.830 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -18.704 -1.056 10.553 1.00 0.00 H new TER 638 GLY A 46