USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 146:sc= 0.00673 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.7 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0505 USER MOD Single : A 20 THR OG1 : rot 123:sc= -1.54! USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.758 K(o=-0.76,f=-2.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.183 -3.749 7.892 1.00 0.00 N ATOM 2 CA ALA A 1 5.457 -2.472 7.174 1.00 0.00 C ATOM 3 C ALA A 1 4.162 -1.948 6.552 1.00 0.00 C ATOM 4 O ALA A 1 3.397 -2.691 5.970 1.00 0.00 O ATOM 5 CB ALA A 1 6.489 -2.718 6.072 1.00 0.00 C ATOM 0 H1 ALA A 1 6.009 -4.376 7.813 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.995 -3.550 8.895 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.354 -4.214 7.470 1.00 0.00 H new ATOM 0 HA ALA A 1 5.845 -1.736 7.878 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.690 -1.784 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 1 7.412 -3.091 6.515 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.101 -3.454 5.368 1.00 0.00 H new ATOM 13 N ALA A 2 3.909 -0.674 6.670 1.00 0.00 N ATOM 14 CA ALA A 2 2.663 -0.103 6.083 1.00 0.00 C ATOM 15 C ALA A 2 2.992 0.581 4.755 1.00 0.00 C ATOM 16 O ALA A 2 4.135 0.645 4.347 1.00 0.00 O ATOM 17 CB ALA A 2 2.066 0.921 7.051 1.00 0.00 C ATOM 0 H ALA A 2 4.511 -0.003 7.147 1.00 0.00 H new ATOM 0 HA ALA A 2 1.943 -0.903 5.911 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.155 1.339 6.622 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.831 0.433 7.997 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.786 1.721 7.224 1.00 0.00 H new ATOM 23 N CYS A 3 2.002 1.094 4.080 1.00 0.00 N ATOM 24 CA CYS A 3 2.261 1.773 2.778 1.00 0.00 C ATOM 25 C CYS A 3 0.962 2.387 2.254 1.00 0.00 C ATOM 26 O CYS A 3 -0.109 1.840 2.426 1.00 0.00 O ATOM 27 CB CYS A 3 2.789 0.752 1.768 1.00 0.00 C ATOM 28 SG CYS A 3 2.839 1.501 0.118 1.00 0.00 S ATOM 0 H CYS A 3 1.025 1.073 4.372 1.00 0.00 H new ATOM 0 HA CYS A 3 3.001 2.560 2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.786 0.420 2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.149 -0.130 1.759 1.00 0.00 H new ATOM 33 N LYS A 4 1.048 3.520 1.611 1.00 0.00 N ATOM 34 CA LYS A 4 -0.182 4.166 1.074 1.00 0.00 C ATOM 35 C LYS A 4 -0.479 3.614 -0.321 1.00 0.00 C ATOM 36 O LYS A 4 0.172 2.701 -0.789 1.00 0.00 O ATOM 37 CB LYS A 4 0.034 5.679 0.988 1.00 0.00 C ATOM 38 CG LYS A 4 1.185 5.977 0.026 1.00 0.00 C ATOM 39 CD LYS A 4 2.192 6.906 0.708 1.00 0.00 C ATOM 40 CE LYS A 4 3.435 6.108 1.106 1.00 0.00 C ATOM 41 NZ LYS A 4 4.656 6.906 0.802 1.00 0.00 N ATOM 0 H LYS A 4 1.916 4.025 1.435 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.023 3.955 1.735 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.877 6.168 0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.258 6.082 1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.674 5.049 -0.272 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.803 6.442 -0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.468 7.717 0.035 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.742 7.363 1.590 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.401 5.867 2.168 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.462 5.162 0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.501 6.364 1.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.690 7.115 -0.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.630 7.797 1.337 1.00 0.00 H new ATOM 55 N CYS A 5 -1.457 4.160 -0.990 1.00 0.00 N ATOM 56 CA CYS A 5 -1.794 3.665 -2.354 1.00 0.00 C ATOM 57 C CYS A 5 -1.420 4.728 -3.389 1.00 0.00 C ATOM 58 O CYS A 5 -1.539 5.912 -3.147 1.00 0.00 O ATOM 59 CB CYS A 5 -3.293 3.378 -2.436 1.00 0.00 C ATOM 60 SG CYS A 5 -3.603 1.644 -1.999 1.00 0.00 S ATOM 0 H CYS A 5 -2.037 4.927 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.238 2.750 -2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.838 4.037 -1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.658 3.581 -3.443 1.00 0.00 H new ATOM 65 N ASP A 6 -0.969 4.315 -4.542 1.00 0.00 N ATOM 66 CA ASP A 6 -0.588 5.302 -5.590 1.00 0.00 C ATOM 67 C ASP A 6 -1.805 6.156 -5.951 1.00 0.00 C ATOM 68 O ASP A 6 -1.678 7.265 -6.431 1.00 0.00 O ATOM 69 CB ASP A 6 -0.098 4.561 -6.835 1.00 0.00 C ATOM 70 CG ASP A 6 0.786 5.491 -7.668 1.00 0.00 C ATOM 71 OD1 ASP A 6 1.264 6.471 -7.120 1.00 0.00 O ATOM 72 OD2 ASP A 6 0.970 5.209 -8.841 1.00 0.00 O ATOM 0 H ASP A 6 -0.848 3.336 -4.803 1.00 0.00 H new ATOM 0 HA ASP A 6 0.208 5.944 -5.213 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.463 3.672 -6.545 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.948 4.222 -7.428 1.00 0.00 H new ATOM 77 N ASP A 7 -2.986 5.649 -5.724 1.00 0.00 N ATOM 78 CA ASP A 7 -4.210 6.431 -6.054 1.00 0.00 C ATOM 79 C ASP A 7 -4.193 7.754 -5.285 1.00 0.00 C ATOM 80 O ASP A 7 -4.656 8.768 -5.766 1.00 0.00 O ATOM 81 CB ASP A 7 -5.451 5.628 -5.659 1.00 0.00 C ATOM 82 CG ASP A 7 -5.597 4.423 -6.591 1.00 0.00 C ATOM 83 OD1 ASP A 7 -4.598 3.769 -6.842 1.00 0.00 O ATOM 84 OD2 ASP A 7 -6.704 4.174 -7.037 1.00 0.00 O ATOM 0 H ASP A 7 -3.156 4.726 -5.324 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.234 6.633 -7.125 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.367 5.293 -4.625 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.339 6.257 -5.719 1.00 0.00 H new ATOM 89 N GLU A 8 -3.661 7.752 -4.094 1.00 0.00 N ATOM 90 CA GLU A 8 -3.615 9.009 -3.296 1.00 0.00 C ATOM 91 C GLU A 8 -2.317 9.760 -3.600 1.00 0.00 C ATOM 92 O GLU A 8 -2.308 10.965 -3.755 1.00 0.00 O ATOM 93 CB GLU A 8 -3.670 8.670 -1.805 1.00 0.00 C ATOM 94 CG GLU A 8 -4.962 7.909 -1.501 1.00 0.00 C ATOM 95 CD GLU A 8 -5.755 8.656 -0.427 1.00 0.00 C ATOM 96 OE1 GLU A 8 -5.502 8.415 0.742 1.00 0.00 O ATOM 97 OE2 GLU A 8 -6.601 9.456 -0.792 1.00 0.00 O ATOM 0 H GLU A 8 -3.256 6.934 -3.639 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.467 9.636 -3.558 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.806 8.067 -1.526 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.625 9.583 -1.212 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.560 7.811 -2.407 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.730 6.900 -1.161 1.00 0.00 H new ATOM 104 N GLY A 9 -1.221 9.057 -3.687 1.00 0.00 N ATOM 105 CA GLY A 9 0.075 9.732 -3.982 1.00 0.00 C ATOM 106 C GLY A 9 0.446 10.659 -2.821 1.00 0.00 C ATOM 107 O GLY A 9 0.056 10.425 -1.694 1.00 0.00 O ATOM 0 H GLY A 9 -1.167 8.046 -3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.858 8.989 -4.132 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.003 10.304 -4.907 1.00 0.00 H new ATOM 111 N PRO A 10 1.192 11.686 -3.136 1.00 0.00 N ATOM 112 CA PRO A 10 1.644 12.686 -2.130 1.00 0.00 C ATOM 113 C PRO A 10 0.532 13.701 -1.841 1.00 0.00 C ATOM 114 O PRO A 10 0.603 14.845 -2.243 1.00 0.00 O ATOM 115 CB PRO A 10 2.821 13.347 -2.839 1.00 0.00 C ATOM 116 CG PRO A 10 2.617 13.145 -4.343 1.00 0.00 C ATOM 117 CD PRO A 10 1.661 11.957 -4.525 1.00 0.00 C ATOM 0 HA PRO A 10 1.905 12.256 -1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.869 14.409 -2.597 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.763 12.904 -2.516 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.201 14.044 -4.797 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.569 12.950 -4.836 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.833 12.204 -5.189 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.168 11.093 -4.955 1.00 0.00 H new ATOM 125 N ASP A 11 -0.493 13.289 -1.147 1.00 0.00 N ATOM 126 CA ASP A 11 -1.606 14.230 -0.833 1.00 0.00 C ATOM 127 C ASP A 11 -1.125 15.271 0.179 1.00 0.00 C ATOM 128 O ASP A 11 -0.913 14.973 1.337 1.00 0.00 O ATOM 129 CB ASP A 11 -2.782 13.448 -0.242 1.00 0.00 C ATOM 130 CG ASP A 11 -3.581 12.795 -1.370 1.00 0.00 C ATOM 131 OD1 ASP A 11 -4.469 13.446 -1.896 1.00 0.00 O ATOM 132 OD2 ASP A 11 -3.290 11.654 -1.691 1.00 0.00 O ATOM 0 H ASP A 11 -0.608 12.343 -0.784 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.925 14.733 -1.746 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.416 12.686 0.447 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.424 14.116 0.333 1.00 0.00 H new ATOM 137 N ILE A 12 -0.950 16.491 -0.249 1.00 0.00 N ATOM 138 CA ILE A 12 -0.483 17.549 0.689 1.00 0.00 C ATOM 139 C ILE A 12 0.847 17.127 1.318 1.00 0.00 C ATOM 140 O ILE A 12 1.908 17.394 0.791 1.00 0.00 O ATOM 141 CB ILE A 12 -1.526 17.758 1.775 1.00 0.00 C ATOM 142 CG1 ILE A 12 -2.713 18.533 1.197 1.00 0.00 C ATOM 143 CG2 ILE A 12 -0.923 18.545 2.940 1.00 0.00 C ATOM 144 CD1 ILE A 12 -2.254 19.927 0.768 1.00 0.00 C ATOM 0 H ILE A 12 -1.110 16.800 -1.208 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.339 18.482 0.144 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.861 16.787 2.138 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.129 17.997 0.344 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.506 18.613 1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.679 18.689 3.712 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.081 17.992 3.356 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.579 19.516 2.584 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.100 20.478 0.357 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.858 20.462 1.632 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.476 19.837 0.010 1.00 0.00 H new ATOM 156 N ARG A 13 0.798 16.468 2.444 1.00 0.00 N ATOM 157 CA ARG A 13 2.058 16.030 3.106 1.00 0.00 C ATOM 158 C ARG A 13 2.463 14.653 2.573 1.00 0.00 C ATOM 159 O ARG A 13 3.423 14.519 1.840 1.00 0.00 O ATOM 160 CB ARG A 13 1.838 15.945 4.618 1.00 0.00 C ATOM 161 CG ARG A 13 2.876 16.812 5.335 1.00 0.00 C ATOM 162 CD ARG A 13 2.661 16.721 6.847 1.00 0.00 C ATOM 163 NE ARG A 13 1.290 17.195 7.183 1.00 0.00 N ATOM 164 CZ ARG A 13 1.129 18.245 7.940 1.00 0.00 C ATOM 165 NH1 ARG A 13 1.691 19.377 7.614 1.00 0.00 N ATOM 166 NH2 ARG A 13 0.407 18.164 9.024 1.00 0.00 N ATOM 0 H ARG A 13 -0.060 16.215 2.933 1.00 0.00 H new ATOM 0 HA ARG A 13 2.848 16.750 2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.832 16.281 4.869 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.921 14.910 4.951 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.882 16.479 5.079 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.790 17.848 5.006 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.794 15.693 7.183 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.404 17.325 7.368 1.00 0.00 H new ATOM 0 HE ARG A 13 0.476 16.698 6.821 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.256 19.441 6.767 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.565 20.198 8.206 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.032 17.279 9.280 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.281 18.985 9.616 1.00 0.00 H new ATOM 180 N THR A 14 1.738 13.630 2.934 1.00 0.00 N ATOM 181 CA THR A 14 2.082 12.264 2.446 1.00 0.00 C ATOM 182 C THR A 14 0.797 11.502 2.118 1.00 0.00 C ATOM 183 O THR A 14 0.293 11.563 1.014 1.00 0.00 O ATOM 184 CB THR A 14 2.861 11.511 3.531 1.00 0.00 C ATOM 185 OG1 THR A 14 2.615 10.118 3.406 1.00 0.00 O ATOM 186 CG2 THR A 14 2.413 11.988 4.914 1.00 0.00 C ATOM 0 H THR A 14 0.923 13.681 3.545 1.00 0.00 H new ATOM 0 HA THR A 14 2.697 12.344 1.550 1.00 0.00 H new ATOM 0 HB THR A 14 3.927 11.706 3.413 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.113 9.634 4.098 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.969 11.450 5.682 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.603 13.057 5.009 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.347 11.797 5.037 1.00 0.00 H new ATOM 194 N ALA A 15 0.260 10.783 3.067 1.00 0.00 N ATOM 195 CA ALA A 15 -0.992 10.019 2.804 1.00 0.00 C ATOM 196 C ALA A 15 -1.419 9.288 4.080 1.00 0.00 C ATOM 197 O ALA A 15 -0.639 9.141 5.000 1.00 0.00 O ATOM 198 CB ALA A 15 -0.743 8.999 1.691 1.00 0.00 C ATOM 0 H ALA A 15 0.634 10.692 4.012 1.00 0.00 H new ATOM 0 HA ALA A 15 -1.780 10.706 2.497 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.659 8.440 1.498 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.437 9.519 0.783 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.045 8.311 1.998 1.00 0.00 H new ATOM 204 N PRO A 16 -2.653 8.850 4.093 1.00 0.00 N ATOM 205 CA PRO A 16 -3.235 8.118 5.251 1.00 0.00 C ATOM 206 C PRO A 16 -2.870 6.636 5.206 1.00 0.00 C ATOM 207 O PRO A 16 -3.522 5.808 5.811 1.00 0.00 O ATOM 208 CB PRO A 16 -4.729 8.312 5.035 1.00 0.00 C ATOM 209 CG PRO A 16 -4.941 8.589 3.543 1.00 0.00 C ATOM 210 CD PRO A 16 -3.597 9.045 2.957 1.00 0.00 C ATOM 0 HA PRO A 16 -2.877 8.475 6.217 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.280 7.424 5.343 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.100 9.142 5.637 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.296 7.693 3.034 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.701 9.358 3.401 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.312 8.450 2.089 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.630 10.085 2.633 1.00 0.00 H new ATOM 218 N LEU A 17 -1.837 6.293 4.496 1.00 0.00 N ATOM 219 CA LEU A 17 -1.436 4.869 4.414 1.00 0.00 C ATOM 220 C LEU A 17 -2.676 3.999 4.192 1.00 0.00 C ATOM 221 O LEU A 17 -3.063 3.225 5.044 1.00 0.00 O ATOM 222 CB LEU A 17 -0.744 4.453 5.714 1.00 0.00 C ATOM 223 CG LEU A 17 0.735 4.838 5.651 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.421 4.048 4.536 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.858 6.336 5.363 1.00 0.00 C ATOM 0 H LEU A 17 -1.252 6.940 3.968 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.746 4.736 3.580 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.221 4.940 6.564 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.845 3.378 5.864 1.00 0.00 H new ATOM 0 HG LEU A 17 1.211 4.609 6.604 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.475 4.322 4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.332 2.981 4.739 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.946 4.277 3.582 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.911 6.613 5.318 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.382 6.563 4.409 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.369 6.900 6.157 1.00 0.00 H new ATOM 237 N THR A 18 -3.301 4.121 3.053 1.00 0.00 N ATOM 238 CA THR A 18 -4.515 3.300 2.778 1.00 0.00 C ATOM 239 C THR A 18 -4.094 1.927 2.252 1.00 0.00 C ATOM 240 O THR A 18 -4.907 1.158 1.778 1.00 0.00 O ATOM 241 CB THR A 18 -5.381 4.006 1.731 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.542 4.606 0.753 1.00 0.00 O ATOM 243 CG2 THR A 18 -6.230 5.082 2.408 1.00 0.00 C ATOM 0 H THR A 18 -3.024 4.753 2.302 1.00 0.00 H new ATOM 0 HA THR A 18 -5.086 3.176 3.698 1.00 0.00 H new ATOM 0 HB THR A 18 -6.037 3.279 1.252 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.094 5.057 0.081 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.846 5.583 1.661 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.873 4.620 3.157 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.578 5.811 2.889 1.00 0.00 H new ATOM 251 N GLY A 19 -2.830 1.613 2.329 1.00 0.00 N ATOM 252 CA GLY A 19 -2.359 0.290 1.832 1.00 0.00 C ATOM 253 C GLY A 19 -1.495 -0.381 2.901 1.00 0.00 C ATOM 254 O GLY A 19 -1.060 0.248 3.845 1.00 0.00 O ATOM 0 H GLY A 19 -2.103 2.216 2.715 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.212 -0.343 1.589 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.785 0.418 0.914 1.00 0.00 H new ATOM 258 N THR A 20 -1.245 -1.654 2.761 1.00 0.00 N ATOM 259 CA THR A 20 -0.408 -2.363 3.768 1.00 0.00 C ATOM 260 C THR A 20 0.602 -3.260 3.050 1.00 0.00 C ATOM 261 O THR A 20 0.352 -3.749 1.966 1.00 0.00 O ATOM 262 CB THR A 20 -1.309 -3.218 4.663 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.550 -2.555 4.855 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.631 -3.434 6.015 1.00 0.00 C ATOM 0 H THR A 20 -1.584 -2.233 1.993 1.00 0.00 H new ATOM 0 HA THR A 20 0.126 -1.635 4.379 1.00 0.00 H new ATOM 0 HB THR A 20 -1.482 -4.183 4.187 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.281 -3.137 4.559 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.274 -4.043 6.651 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.321 -3.944 5.867 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.456 -2.470 6.493 1.00 0.00 H new ATOM 272 N VAL A 21 1.741 -3.481 3.646 1.00 0.00 N ATOM 273 CA VAL A 21 2.766 -4.347 2.996 1.00 0.00 C ATOM 274 C VAL A 21 2.730 -5.740 3.624 1.00 0.00 C ATOM 275 O VAL A 21 2.460 -5.896 4.799 1.00 0.00 O ATOM 276 CB VAL A 21 4.153 -3.733 3.196 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.223 -4.736 2.763 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.275 -2.463 2.351 1.00 0.00 C ATOM 0 H VAL A 21 2.007 -3.100 4.554 1.00 0.00 H new ATOM 0 HA VAL A 21 2.553 -4.424 1.930 1.00 0.00 H new ATOM 0 HB VAL A 21 4.291 -3.485 4.248 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.211 -4.298 2.906 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.137 -5.642 3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.085 -4.984 1.711 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.263 -2.025 2.493 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.136 -2.711 1.299 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.513 -1.747 2.658 1.00 0.00 H new ATOM 288 N ASP A 22 3.000 -6.756 2.852 1.00 0.00 N ATOM 289 CA ASP A 22 2.981 -8.139 3.406 1.00 0.00 C ATOM 290 C ASP A 22 4.200 -8.910 2.892 1.00 0.00 C ATOM 291 O ASP A 22 4.391 -9.067 1.702 1.00 0.00 O ATOM 292 CB ASP A 22 1.702 -8.851 2.958 1.00 0.00 C ATOM 293 CG ASP A 22 1.051 -9.533 4.163 1.00 0.00 C ATOM 294 OD1 ASP A 22 1.573 -10.546 4.600 1.00 0.00 O ATOM 295 OD2 ASP A 22 0.040 -9.032 4.627 1.00 0.00 O ATOM 0 H ASP A 22 3.233 -6.688 1.861 1.00 0.00 H new ATOM 0 HA ASP A 22 3.010 -8.095 4.495 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.010 -8.135 2.514 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.933 -9.589 2.190 1.00 0.00 H new ATOM 300 N LEU A 23 5.026 -9.393 3.780 1.00 0.00 N ATOM 301 CA LEU A 23 6.231 -10.151 3.343 1.00 0.00 C ATOM 302 C LEU A 23 5.844 -11.125 2.227 1.00 0.00 C ATOM 303 O LEU A 23 5.367 -12.214 2.477 1.00 0.00 O ATOM 304 CB LEU A 23 6.799 -10.934 4.527 1.00 0.00 C ATOM 305 CG LEU A 23 7.976 -10.165 5.131 1.00 0.00 C ATOM 306 CD1 LEU A 23 9.128 -10.124 4.126 1.00 0.00 C ATOM 307 CD2 LEU A 23 7.535 -8.738 5.460 1.00 0.00 C ATOM 0 H LEU A 23 4.918 -9.295 4.789 1.00 0.00 H new ATOM 0 HA LEU A 23 6.983 -9.454 2.974 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.026 -11.087 5.280 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.125 -11.921 4.201 1.00 0.00 H new ATOM 0 HG LEU A 23 8.307 -10.663 6.042 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.967 -9.576 4.556 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.441 -11.141 3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.798 -9.625 3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.372 -8.189 5.890 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.204 -8.240 4.548 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.714 -8.767 6.176 1.00 0.00 H new ATOM 319 N GLY A 24 6.046 -10.741 0.995 1.00 0.00 N ATOM 320 CA GLY A 24 5.689 -11.645 -0.135 1.00 0.00 C ATOM 321 C GLY A 24 4.848 -10.878 -1.156 1.00 0.00 C ATOM 322 O GLY A 24 5.307 -10.551 -2.232 1.00 0.00 O ATOM 0 H GLY A 24 6.442 -9.841 0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.593 -12.028 -0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.133 -12.506 0.236 1.00 0.00 H new ATOM 326 N SER A 25 3.618 -10.590 -0.828 1.00 0.00 N ATOM 327 CA SER A 25 2.748 -9.845 -1.782 1.00 0.00 C ATOM 328 C SER A 25 1.359 -9.661 -1.166 1.00 0.00 C ATOM 329 O SER A 25 1.174 -9.803 0.026 1.00 0.00 O ATOM 330 CB SER A 25 2.628 -10.633 -3.085 1.00 0.00 C ATOM 331 OG SER A 25 2.986 -9.794 -4.176 1.00 0.00 O ATOM 0 H SER A 25 3.178 -10.838 0.058 1.00 0.00 H new ATOM 0 HA SER A 25 3.187 -8.869 -1.988 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.278 -11.508 -3.056 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.608 -10.997 -3.211 1.00 0.00 H new ATOM 0 HG SER A 25 2.912 -10.297 -5.014 1.00 0.00 H new ATOM 337 N CYS A 26 0.380 -9.347 -1.971 1.00 0.00 N ATOM 338 CA CYS A 26 -0.994 -9.155 -1.431 1.00 0.00 C ATOM 339 C CYS A 26 -1.549 -10.500 -0.959 1.00 0.00 C ATOM 340 O CYS A 26 -1.466 -11.495 -1.651 1.00 0.00 O ATOM 341 CB CYS A 26 -1.899 -8.588 -2.527 1.00 0.00 C ATOM 342 SG CYS A 26 -0.994 -7.327 -3.464 1.00 0.00 S ATOM 0 H CYS A 26 0.473 -9.216 -2.978 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.960 -8.460 -0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.226 -9.387 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.796 -8.154 -2.085 1.00 0.00 H new ATOM 347 N ASN A 27 -2.115 -10.539 0.217 1.00 0.00 N ATOM 348 CA ASN A 27 -2.675 -11.820 0.732 1.00 0.00 C ATOM 349 C ASN A 27 -4.191 -11.830 0.536 1.00 0.00 C ATOM 350 O ASN A 27 -4.762 -10.911 -0.019 1.00 0.00 O ATOM 351 CB ASN A 27 -2.353 -11.954 2.222 1.00 0.00 C ATOM 352 CG ASN A 27 -0.939 -12.516 2.390 1.00 0.00 C ATOM 353 OD1 ASN A 27 -0.437 -13.199 1.521 1.00 0.00 O ATOM 354 ND2 ASN A 27 -0.273 -12.254 3.481 1.00 0.00 N ATOM 0 H ASN A 27 -2.213 -9.739 0.843 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.233 -12.654 0.187 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.430 -10.983 2.710 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.077 -12.611 2.704 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.670 -12.623 3.604 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.695 -11.680 4.211 1.00 0.00 H new ATOM 361 N ALA A 28 -4.851 -12.862 0.987 1.00 0.00 N ATOM 362 CA ALA A 28 -6.330 -12.929 0.826 1.00 0.00 C ATOM 363 C ALA A 28 -6.957 -11.627 1.328 1.00 0.00 C ATOM 364 O ALA A 28 -6.699 -11.186 2.430 1.00 0.00 O ATOM 365 CB ALA A 28 -6.880 -14.105 1.637 1.00 0.00 C ATOM 0 H ALA A 28 -4.429 -13.661 1.460 1.00 0.00 H new ATOM 0 HA ALA A 28 -6.574 -13.068 -0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.962 -14.154 1.519 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.434 -15.033 1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.636 -13.966 2.690 1.00 0.00 H new ATOM 371 N GLY A 29 -7.780 -11.007 0.527 1.00 0.00 N ATOM 372 CA GLY A 29 -8.423 -9.733 0.959 1.00 0.00 C ATOM 373 C GLY A 29 -7.469 -8.566 0.701 1.00 0.00 C ATOM 374 O GLY A 29 -7.631 -7.489 1.241 1.00 0.00 O ATOM 0 H GLY A 29 -8.035 -11.327 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.355 -9.581 0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.676 -9.782 2.018 1.00 0.00 H new ATOM 378 N TRP A 30 -6.475 -8.769 -0.119 1.00 0.00 N ATOM 379 CA TRP A 30 -5.512 -7.669 -0.409 1.00 0.00 C ATOM 380 C TRP A 30 -5.341 -7.524 -1.922 1.00 0.00 C ATOM 381 O TRP A 30 -5.055 -8.478 -2.618 1.00 0.00 O ATOM 382 CB TRP A 30 -4.161 -7.994 0.226 1.00 0.00 C ATOM 383 CG TRP A 30 -4.271 -7.898 1.714 1.00 0.00 C ATOM 384 CD1 TRP A 30 -4.576 -8.928 2.537 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.086 -6.731 2.567 1.00 0.00 C ATOM 386 NE1 TRP A 30 -4.588 -8.468 3.842 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.292 -7.121 3.912 1.00 0.00 C ATOM 388 CE3 TRP A 30 -3.761 -5.388 2.307 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.179 -6.209 4.962 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -3.647 -4.468 3.362 1.00 0.00 C ATOM 391 CH2 TRP A 30 -3.856 -4.878 4.687 1.00 0.00 C ATOM 0 H TRP A 30 -6.288 -9.648 -0.601 1.00 0.00 H new ATOM 0 HA TRP A 30 -5.894 -6.735 0.004 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.844 -8.997 -0.062 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.401 -7.303 -0.138 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.777 -9.943 2.226 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.791 -9.052 4.653 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.598 -5.062 1.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.340 -6.530 5.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.397 -3.439 3.152 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.767 -4.165 5.494 1.00 0.00 H new ATOM 402 N GLU A 31 -5.507 -6.337 -2.435 1.00 0.00 N ATOM 403 CA GLU A 31 -5.347 -6.129 -3.902 1.00 0.00 C ATOM 404 C GLU A 31 -4.114 -5.262 -4.157 1.00 0.00 C ATOM 405 O GLU A 31 -3.982 -4.183 -3.615 1.00 0.00 O ATOM 406 CB GLU A 31 -6.590 -5.427 -4.457 1.00 0.00 C ATOM 407 CG GLU A 31 -7.789 -6.373 -4.378 1.00 0.00 C ATOM 408 CD GLU A 31 -8.961 -5.779 -5.161 1.00 0.00 C ATOM 409 OE1 GLU A 31 -8.707 -5.047 -6.104 1.00 0.00 O ATOM 410 OE2 GLU A 31 -10.092 -6.068 -4.807 1.00 0.00 O ATOM 0 H GLU A 31 -5.747 -5.501 -1.902 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.225 -7.092 -4.397 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.792 -4.519 -3.889 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.419 -5.125 -5.490 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.523 -7.349 -4.785 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.075 -6.529 -3.338 1.00 0.00 H new ATOM 417 N LYS A 32 -3.207 -5.726 -4.974 1.00 0.00 N ATOM 418 CA LYS A 32 -1.979 -4.930 -5.261 1.00 0.00 C ATOM 419 C LYS A 32 -2.351 -3.457 -5.438 1.00 0.00 C ATOM 420 O LYS A 32 -3.310 -3.124 -6.104 1.00 0.00 O ATOM 421 CB LYS A 32 -1.326 -5.447 -6.544 1.00 0.00 C ATOM 422 CG LYS A 32 0.188 -5.231 -6.471 1.00 0.00 C ATOM 423 CD LYS A 32 0.899 -6.318 -7.278 1.00 0.00 C ATOM 424 CE LYS A 32 0.753 -6.023 -8.771 1.00 0.00 C ATOM 425 NZ LYS A 32 2.044 -5.506 -9.306 1.00 0.00 N ATOM 0 H LYS A 32 -3.264 -6.623 -5.456 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.281 -5.030 -4.430 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.547 -6.506 -6.675 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.737 -4.926 -7.409 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.445 -4.247 -6.862 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.520 -5.258 -5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.954 -6.357 -7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.474 -7.295 -7.046 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.463 -6.928 -9.304 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.038 -5.291 -8.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.944 -5.306 -10.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.303 -4.632 -8.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.788 -6.219 -9.166 1.00 0.00 H new ATOM 439 N CYS A 33 -1.599 -2.573 -4.842 1.00 0.00 N ATOM 440 CA CYS A 33 -1.909 -1.122 -4.972 1.00 0.00 C ATOM 441 C CYS A 33 -0.692 -0.389 -5.540 1.00 0.00 C ATOM 442 O CYS A 33 -0.766 0.769 -5.901 1.00 0.00 O ATOM 443 CB CYS A 33 -2.254 -0.549 -3.596 1.00 0.00 C ATOM 444 SG CYS A 33 -3.597 0.653 -3.765 1.00 0.00 S ATOM 0 H CYS A 33 -0.783 -2.793 -4.271 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.758 -0.990 -5.643 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.552 -1.351 -2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.377 -0.072 -3.158 1.00 0.00 H new ATOM 449 N ALA A 34 0.429 -1.053 -5.618 1.00 0.00 N ATOM 450 CA ALA A 34 1.651 -0.393 -6.159 1.00 0.00 C ATOM 451 C ALA A 34 2.415 -1.380 -7.044 1.00 0.00 C ATOM 452 O ALA A 34 2.233 -2.578 -6.953 1.00 0.00 O ATOM 453 CB ALA A 34 2.547 0.048 -4.999 1.00 0.00 C ATOM 0 H ALA A 34 0.551 -2.024 -5.330 1.00 0.00 H new ATOM 0 HA ALA A 34 1.363 0.477 -6.749 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.441 0.531 -5.393 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.004 0.750 -4.367 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.835 -0.823 -4.410 1.00 0.00 H new ATOM 459 N SER A 35 3.272 -0.888 -7.894 1.00 0.00 N ATOM 460 CA SER A 35 4.051 -1.798 -8.780 1.00 0.00 C ATOM 461 C SER A 35 5.279 -2.309 -8.023 1.00 0.00 C ATOM 462 O SER A 35 6.401 -1.954 -8.328 1.00 0.00 O ATOM 463 CB SER A 35 4.500 -1.038 -10.028 1.00 0.00 C ATOM 464 OG SER A 35 3.741 -1.482 -11.146 1.00 0.00 O ATOM 0 H SER A 35 3.467 0.106 -8.014 1.00 0.00 H new ATOM 0 HA SER A 35 3.427 -2.641 -9.077 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.364 0.034 -9.884 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.563 -1.203 -10.206 1.00 0.00 H new ATOM 0 HG SER A 35 4.025 -0.996 -11.948 1.00 0.00 H new ATOM 470 N TYR A 36 5.075 -3.134 -7.033 1.00 0.00 N ATOM 471 CA TYR A 36 6.227 -3.663 -6.252 1.00 0.00 C ATOM 472 C TYR A 36 6.730 -2.581 -5.295 1.00 0.00 C ATOM 473 O TYR A 36 7.523 -1.736 -5.660 1.00 0.00 O ATOM 474 CB TYR A 36 7.354 -4.065 -7.206 1.00 0.00 C ATOM 475 CG TYR A 36 8.072 -5.273 -6.655 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.395 -6.491 -6.526 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.416 -5.175 -6.274 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.061 -7.612 -6.015 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.081 -6.297 -5.763 1.00 0.00 C ATOM 480 CZ TYR A 36 9.404 -7.514 -5.634 1.00 0.00 C ATOM 481 OH TYR A 36 10.060 -8.619 -5.130 1.00 0.00 O ATOM 0 H TYR A 36 4.158 -3.465 -6.731 1.00 0.00 H new ATOM 0 HA TYR A 36 5.909 -4.536 -5.682 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.948 -4.289 -8.192 1.00 0.00 H new ATOM 0 HB3 TYR A 36 8.053 -3.238 -7.329 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.359 -6.566 -6.821 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.939 -4.235 -6.374 1.00 0.00 H new ATOM 0 HE1 TYR A 36 7.538 -8.552 -5.915 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.117 -6.222 -5.468 1.00 0.00 H new ATOM 0 HH TYR A 36 10.986 -8.380 -4.916 1.00 0.00 H new ATOM 491 N TYR A 37 6.272 -2.600 -4.074 1.00 0.00 N ATOM 492 CA TYR A 37 6.718 -1.574 -3.089 1.00 0.00 C ATOM 493 C TYR A 37 8.228 -1.363 -3.219 1.00 0.00 C ATOM 494 O TYR A 37 8.686 -0.552 -4.001 1.00 0.00 O ATOM 495 CB TYR A 37 6.387 -2.054 -1.674 1.00 0.00 C ATOM 496 CG TYR A 37 7.002 -1.119 -0.663 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.778 0.259 -0.758 1.00 0.00 C ATOM 498 CD2 TYR A 37 7.795 -1.631 0.371 1.00 0.00 C ATOM 499 CE1 TYR A 37 7.347 1.126 0.182 1.00 0.00 C ATOM 500 CE2 TYR A 37 8.363 -0.765 1.310 1.00 0.00 C ATOM 501 CZ TYR A 37 8.140 0.614 1.217 1.00 0.00 C ATOM 502 OH TYR A 37 8.700 1.469 2.144 1.00 0.00 O ATOM 0 H TYR A 37 5.606 -3.284 -3.715 1.00 0.00 H new ATOM 0 HA TYR A 37 6.204 -0.632 -3.284 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.306 -2.094 -1.537 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.765 -3.066 -1.525 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.166 0.653 -1.556 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.968 -2.695 0.443 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.175 2.190 0.109 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.974 -1.160 2.108 1.00 0.00 H new ATOM 0 HH TYR A 37 9.219 0.952 2.794 1.00 0.00 H new ATOM 512 N THR A 38 9.006 -2.086 -2.464 1.00 0.00 N ATOM 513 CA THR A 38 10.485 -1.928 -2.546 1.00 0.00 C ATOM 514 C THR A 38 11.078 -3.148 -3.269 1.00 0.00 C ATOM 515 O THR A 38 10.608 -3.532 -4.322 1.00 0.00 O ATOM 516 CB THR A 38 11.053 -1.796 -1.127 1.00 0.00 C ATOM 517 OG1 THR A 38 12.451 -1.546 -1.190 1.00 0.00 O ATOM 518 CG2 THR A 38 10.787 -3.080 -0.340 1.00 0.00 C ATOM 0 H THR A 38 8.681 -2.781 -1.792 1.00 0.00 H new ATOM 0 HA THR A 38 10.746 -1.031 -3.108 1.00 0.00 H new ATOM 0 HB THR A 38 10.565 -0.963 -0.622 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.809 -1.461 -0.282 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.193 -2.980 0.667 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.713 -3.256 -0.283 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.266 -3.920 -0.842 1.00 0.00 H new ATOM 526 N ILE A 39 12.094 -3.770 -2.729 1.00 0.00 N ATOM 527 CA ILE A 39 12.680 -4.958 -3.409 1.00 0.00 C ATOM 528 C ILE A 39 12.553 -6.173 -2.489 1.00 0.00 C ATOM 529 O ILE A 39 12.970 -7.265 -2.820 1.00 0.00 O ATOM 530 CB ILE A 39 14.157 -4.699 -3.712 1.00 0.00 C ATOM 531 CG1 ILE A 39 14.272 -3.687 -4.854 1.00 0.00 C ATOM 532 CG2 ILE A 39 14.831 -6.009 -4.124 1.00 0.00 C ATOM 533 CD1 ILE A 39 13.539 -4.221 -6.086 1.00 0.00 C ATOM 0 H ILE A 39 12.540 -3.506 -1.850 1.00 0.00 H new ATOM 0 HA ILE A 39 12.149 -5.145 -4.343 1.00 0.00 H new ATOM 0 HB ILE A 39 14.646 -4.303 -2.822 1.00 0.00 H new ATOM 0 HG12 ILE A 39 13.846 -2.731 -4.551 1.00 0.00 H new ATOM 0 HG13 ILE A 39 15.321 -3.508 -5.091 1.00 0.00 H new ATOM 0 HG21 ILE A 39 15.883 -5.825 -4.340 1.00 0.00 H new ATOM 0 HG22 ILE A 39 14.748 -6.732 -3.312 1.00 0.00 H new ATOM 0 HG23 ILE A 39 14.342 -6.406 -5.014 1.00 0.00 H new ATOM 0 HD11 ILE A 39 13.621 -3.500 -6.899 1.00 0.00 H new ATOM 0 HD12 ILE A 39 13.985 -5.167 -6.393 1.00 0.00 H new ATOM 0 HD13 ILE A 39 12.488 -4.377 -5.845 1.00 0.00 H new ATOM 545 N ILE A 40 11.978 -5.987 -1.332 1.00 0.00 N ATOM 546 CA ILE A 40 11.820 -7.119 -0.383 1.00 0.00 C ATOM 547 C ILE A 40 10.401 -7.097 0.197 1.00 0.00 C ATOM 548 O ILE A 40 10.062 -7.872 1.070 1.00 0.00 O ATOM 549 CB ILE A 40 12.846 -6.968 0.744 1.00 0.00 C ATOM 550 CG1 ILE A 40 14.234 -7.348 0.221 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.476 -7.884 1.909 1.00 0.00 C ATOM 552 CD1 ILE A 40 14.294 -8.859 -0.016 1.00 0.00 C ATOM 0 H ILE A 40 11.610 -5.094 -1.004 1.00 0.00 H new ATOM 0 HA ILE A 40 11.982 -8.066 -0.898 1.00 0.00 H new ATOM 0 HB ILE A 40 12.852 -5.934 1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 40 14.443 -6.815 -0.707 1.00 0.00 H new ATOM 0 HG13 ILE A 40 14.999 -7.051 0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.210 -7.772 2.707 1.00 0.00 H new ATOM 0 HG22 ILE A 40 11.488 -7.615 2.284 1.00 0.00 H new ATOM 0 HG23 ILE A 40 12.466 -8.919 1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 40 15.282 -9.130 -0.388 1.00 0.00 H new ATOM 0 HD12 ILE A 40 14.103 -9.382 0.921 1.00 0.00 H new ATOM 0 HD13 ILE A 40 13.539 -9.142 -0.750 1.00 0.00 H new ATOM 564 N ALA A 41 9.567 -6.215 -0.283 1.00 0.00 N ATOM 565 CA ALA A 41 8.174 -6.144 0.241 1.00 0.00 C ATOM 566 C ALA A 41 7.224 -5.713 -0.878 1.00 0.00 C ATOM 567 O ALA A 41 7.643 -5.360 -1.962 1.00 0.00 O ATOM 568 CB ALA A 41 8.111 -5.124 1.379 1.00 0.00 C ATOM 0 H ALA A 41 9.790 -5.541 -1.015 1.00 0.00 H new ATOM 0 HA ALA A 41 7.877 -7.126 0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.093 -5.071 1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.786 -5.429 2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.410 -4.144 1.006 1.00 0.00 H new ATOM 574 N ASP A 42 5.945 -5.734 -0.620 1.00 0.00 N ATOM 575 CA ASP A 42 4.963 -5.323 -1.663 1.00 0.00 C ATOM 576 C ASP A 42 3.957 -4.348 -1.051 1.00 0.00 C ATOM 577 O ASP A 42 3.550 -4.495 0.085 1.00 0.00 O ATOM 578 CB ASP A 42 4.227 -6.558 -2.186 1.00 0.00 C ATOM 579 CG ASP A 42 4.146 -6.495 -3.713 1.00 0.00 C ATOM 580 OD1 ASP A 42 5.141 -6.793 -4.352 1.00 0.00 O ATOM 581 OD2 ASP A 42 3.089 -6.151 -4.217 1.00 0.00 O ATOM 0 H ASP A 42 5.537 -6.019 0.270 1.00 0.00 H new ATOM 0 HA ASP A 42 5.485 -4.839 -2.488 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.748 -7.464 -1.876 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.225 -6.605 -1.760 1.00 0.00 H new ATOM 586 N CYS A 43 3.553 -3.353 -1.791 1.00 0.00 N ATOM 587 CA CYS A 43 2.576 -2.370 -1.247 1.00 0.00 C ATOM 588 C CYS A 43 1.183 -2.678 -1.799 1.00 0.00 C ATOM 589 O CYS A 43 0.818 -2.242 -2.873 1.00 0.00 O ATOM 590 CB CYS A 43 2.992 -0.957 -1.660 1.00 0.00 C ATOM 591 SG CYS A 43 1.772 0.236 -1.049 1.00 0.00 S ATOM 0 H CYS A 43 3.857 -3.178 -2.749 1.00 0.00 H new ATOM 0 HA CYS A 43 2.557 -2.438 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.977 -0.724 -1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.068 -0.892 -2.745 1.00 0.00 H new ATOM 596 N CYS A 44 0.400 -3.428 -1.072 1.00 0.00 N ATOM 597 CA CYS A 44 -0.969 -3.765 -1.552 1.00 0.00 C ATOM 598 C CYS A 44 -1.991 -2.897 -0.818 1.00 0.00 C ATOM 599 O CYS A 44 -1.639 -1.990 -0.091 1.00 0.00 O ATOM 600 CB CYS A 44 -1.258 -5.241 -1.269 1.00 0.00 C ATOM 601 SG CYS A 44 0.010 -6.268 -2.059 1.00 0.00 S ATOM 0 H CYS A 44 0.650 -3.822 -0.165 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.036 -3.580 -2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.269 -5.421 -0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.245 -5.508 -1.647 1.00 0.00 H new ATOM 606 N ARG A 45 -3.254 -3.166 -1.001 1.00 0.00 N ATOM 607 CA ARG A 45 -4.295 -2.356 -0.310 1.00 0.00 C ATOM 608 C ARG A 45 -5.390 -3.281 0.223 1.00 0.00 C ATOM 609 O ARG A 45 -6.138 -3.872 -0.530 1.00 0.00 O ATOM 610 CB ARG A 45 -4.904 -1.357 -1.296 1.00 0.00 C ATOM 611 CG ARG A 45 -5.814 -0.385 -0.542 1.00 0.00 C ATOM 612 CD ARG A 45 -7.156 -0.273 -1.267 1.00 0.00 C ATOM 613 NE ARG A 45 -7.118 0.882 -2.209 1.00 0.00 N ATOM 614 CZ ARG A 45 -8.160 1.657 -2.332 1.00 0.00 C ATOM 615 NH1 ARG A 45 -8.430 2.539 -1.410 1.00 0.00 N ATOM 616 NH2 ARG A 45 -8.933 1.549 -3.379 1.00 0.00 N ATOM 0 H ARG A 45 -3.610 -3.912 -1.599 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.842 -1.814 0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.114 -0.808 -1.809 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.473 -1.886 -2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.969 -0.733 0.479 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.342 0.595 -0.476 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.365 -1.194 -1.812 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.962 -0.140 -0.545 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.278 1.066 -2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.826 2.623 -0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.245 3.145 -1.507 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -8.722 0.859 -4.100 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.748 2.155 -3.476 1.00 0.00 H new ATOM 630 N LYS A 46 -5.490 -3.411 1.518 1.00 0.00 N ATOM 631 CA LYS A 46 -6.538 -4.299 2.099 1.00 0.00 C ATOM 632 C LYS A 46 -7.863 -4.074 1.367 1.00 0.00 C ATOM 633 O LYS A 46 -8.615 -3.175 1.686 1.00 0.00 O ATOM 634 CB LYS A 46 -6.716 -3.976 3.585 1.00 0.00 C ATOM 635 CG LYS A 46 -7.259 -5.205 4.314 1.00 0.00 C ATOM 636 CD LYS A 46 -7.867 -4.779 5.651 1.00 0.00 C ATOM 637 CE LYS A 46 -9.238 -5.435 5.822 1.00 0.00 C ATOM 638 NZ LYS A 46 -9.919 -4.860 7.017 1.00 0.00 N ATOM 0 H LYS A 46 -4.892 -2.942 2.198 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.233 -5.339 1.987 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -5.763 -3.675 4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.401 -3.137 3.706 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.012 -5.701 3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.458 -5.926 4.480 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.209 -5.069 6.470 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.964 -3.694 5.689 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.845 -5.272 4.931 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -9.125 -6.513 5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.851 -5.306 7.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.342 -5.037 7.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.039 -3.835 6.888 1.00 0.00 H new ATOM 652 N LYS A 47 -8.154 -4.885 0.387 1.00 0.00 N ATOM 653 CA LYS A 47 -9.429 -4.717 -0.365 1.00 0.00 C ATOM 654 C LYS A 47 -9.541 -3.276 -0.867 1.00 0.00 C ATOM 655 O LYS A 47 -8.745 -2.425 -0.523 1.00 0.00 O ATOM 656 CB LYS A 47 -10.610 -5.029 0.556 1.00 0.00 C ATOM 657 CG LYS A 47 -10.562 -6.500 0.970 1.00 0.00 C ATOM 658 CD LYS A 47 -11.635 -7.281 0.209 1.00 0.00 C ATOM 659 CE LYS A 47 -11.036 -7.854 -1.076 1.00 0.00 C ATOM 660 NZ LYS A 47 -11.825 -9.044 -1.504 1.00 0.00 N ATOM 0 H LYS A 47 -7.564 -5.656 0.075 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.441 -5.399 -1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -10.574 -4.391 1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.549 -4.815 0.046 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -9.577 -6.916 0.759 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.724 -6.592 2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -12.024 -8.087 0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -12.475 -6.628 -0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.042 -7.098 -1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.995 -8.134 -0.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -11.418 -9.434 -2.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -11.797 -9.766 -0.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -12.811 -8.763 -1.677 1.00 0.00 H new ATOM 674 N LYS A 48 -10.521 -2.995 -1.681 1.00 0.00 N ATOM 675 CA LYS A 48 -10.682 -1.609 -2.205 1.00 0.00 C ATOM 676 C LYS A 48 -11.636 -0.828 -1.298 1.00 0.00 C ATOM 677 O LYS A 48 -11.984 -1.278 -0.225 1.00 0.00 O ATOM 678 CB LYS A 48 -11.254 -1.662 -3.623 1.00 0.00 C ATOM 679 CG LYS A 48 -12.651 -2.287 -3.586 1.00 0.00 C ATOM 680 CD LYS A 48 -13.121 -2.570 -5.014 1.00 0.00 C ATOM 681 CE LYS A 48 -12.303 -3.719 -5.604 1.00 0.00 C ATOM 682 NZ LYS A 48 -13.224 -4.768 -6.125 1.00 0.00 N ATOM 0 H LYS A 48 -11.218 -3.665 -2.006 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.712 -1.113 -2.224 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.304 -0.658 -4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.599 -2.247 -4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -12.632 -3.211 -3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -13.349 -1.614 -3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.180 -2.826 -5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.008 -1.677 -5.629 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -11.664 -3.350 -6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -11.647 -4.141 -4.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -12.668 -5.550 -6.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.816 -5.127 -5.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.832 -4.360 -6.864 1.00 0.00 H new HETATM 696 N NH2 A 49 -12.078 0.335 -1.689 1.00 0.00 N TER 699 NH2 A 49