USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 149:sc= -0.0584 (180deg=-0.331) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -51:sc= -1.55! USER MOD Single : A 20 THR OG1 : rot -148:sc= -0.667 USER MOD Single : A 25 SER OG : rot 9:sc= 0.776 USER MOD Single : A 27 ASN :FLIP amide:sc= 0.339 F(o=-0.77,f=0.34) 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= -0.2 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 4.408 -3.548 7.373 1.00 0.00 N ATOM 2 CA ALA A 1 4.955 -2.181 7.137 1.00 0.00 C ATOM 3 C ALA A 1 3.956 -1.366 6.313 1.00 0.00 C ATOM 4 O ALA A 1 3.914 -1.460 5.102 1.00 0.00 O ATOM 5 CB ALA A 1 6.279 -2.285 6.378 1.00 0.00 C ATOM 0 H1 ALA A 1 5.087 -4.102 7.933 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.509 -3.477 7.890 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.246 -4.020 6.460 1.00 0.00 H new ATOM 0 HA ALA A 1 5.123 -1.687 8.094 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.679 -1.286 6.205 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.991 -2.864 6.966 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.112 -2.779 5.421 1.00 0.00 H new ATOM 13 N ALA A 2 3.151 -0.567 6.959 1.00 0.00 N ATOM 14 CA ALA A 2 2.157 0.252 6.210 1.00 0.00 C ATOM 15 C ALA A 2 2.873 1.052 5.121 1.00 0.00 C ATOM 16 O ALA A 2 4.068 1.262 5.176 1.00 0.00 O ATOM 17 CB ALA A 2 1.459 1.213 7.174 1.00 0.00 C ATOM 0 H ALA A 2 3.139 -0.446 7.972 1.00 0.00 H new ATOM 0 HA ALA A 2 1.417 -0.404 5.751 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.732 1.813 6.627 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.949 0.643 7.950 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.199 1.869 7.633 1.00 0.00 H new ATOM 23 N CYS A 3 2.152 1.501 4.130 1.00 0.00 N ATOM 24 CA CYS A 3 2.794 2.287 3.039 1.00 0.00 C ATOM 25 C CYS A 3 1.712 2.982 2.209 1.00 0.00 C ATOM 26 O CYS A 3 0.548 2.644 2.280 1.00 0.00 O ATOM 27 CB CYS A 3 3.601 1.348 2.140 1.00 0.00 C ATOM 28 SG CYS A 3 2.471 0.276 1.213 1.00 0.00 S ATOM 0 H CYS A 3 1.147 1.358 4.029 1.00 0.00 H new ATOM 0 HA CYS A 3 3.458 3.035 3.472 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.216 1.927 1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.279 0.744 2.743 1.00 0.00 H new ATOM 33 N LYS A 4 2.088 3.952 1.420 1.00 0.00 N ATOM 34 CA LYS A 4 1.082 4.666 0.587 1.00 0.00 C ATOM 35 C LYS A 4 0.736 3.815 -0.637 1.00 0.00 C ATOM 36 O LYS A 4 1.170 2.687 -0.762 1.00 0.00 O ATOM 37 CB LYS A 4 1.658 6.008 0.129 1.00 0.00 C ATOM 38 CG LYS A 4 0.788 7.147 0.665 1.00 0.00 C ATOM 39 CD LYS A 4 1.237 8.470 0.042 1.00 0.00 C ATOM 40 CE LYS A 4 1.177 8.364 -1.483 1.00 0.00 C ATOM 41 NZ LYS A 4 2.558 8.231 -2.026 1.00 0.00 N ATOM 0 H LYS A 4 3.048 4.280 1.317 1.00 0.00 H new ATOM 0 HA LYS A 4 0.181 4.839 1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.681 6.118 0.488 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.696 6.047 -0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.260 6.960 0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.867 7.199 1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.596 9.282 0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.252 8.708 0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.575 7.503 -1.775 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.694 9.247 -1.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.535 7.662 -2.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.940 9.175 -2.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.164 7.763 -1.322 1.00 0.00 H new ATOM 55 N CYS A 5 -0.043 4.345 -1.539 1.00 0.00 N ATOM 56 CA CYS A 5 -0.415 3.564 -2.753 1.00 0.00 C ATOM 57 C CYS A 5 -0.298 4.457 -3.990 1.00 0.00 C ATOM 58 O CYS A 5 -0.001 5.631 -3.894 1.00 0.00 O ATOM 59 CB CYS A 5 -1.855 3.067 -2.616 1.00 0.00 C ATOM 60 SG CYS A 5 -1.883 1.562 -1.603 1.00 0.00 S ATOM 0 H CYS A 5 -0.438 5.284 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 5 0.256 2.711 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.475 3.838 -2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.276 2.863 -3.601 1.00 0.00 H new ATOM 65 N ASP A 6 -0.529 3.909 -5.151 1.00 0.00 N ATOM 66 CA ASP A 6 -0.430 4.728 -6.393 1.00 0.00 C ATOM 67 C ASP A 6 -1.735 5.500 -6.605 1.00 0.00 C ATOM 68 O ASP A 6 -1.899 6.203 -7.582 1.00 0.00 O ATOM 69 CB ASP A 6 -0.183 3.807 -7.591 1.00 0.00 C ATOM 70 CG ASP A 6 0.879 4.429 -8.502 1.00 0.00 C ATOM 71 OD1 ASP A 6 2.047 4.341 -8.161 1.00 0.00 O ATOM 72 OD2 ASP A 6 0.505 4.980 -9.523 1.00 0.00 O ATOM 0 H ASP A 6 -0.782 2.931 -5.294 1.00 0.00 H new ATOM 0 HA ASP A 6 0.396 5.433 -6.297 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.146 2.826 -7.248 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.110 3.656 -8.145 1.00 0.00 H new ATOM 77 N ASP A 7 -2.666 5.375 -5.699 1.00 0.00 N ATOM 78 CA ASP A 7 -3.957 6.103 -5.852 1.00 0.00 C ATOM 79 C ASP A 7 -4.008 7.268 -4.863 1.00 0.00 C ATOM 80 O ASP A 7 -4.840 8.147 -4.965 1.00 0.00 O ATOM 81 CB ASP A 7 -5.119 5.147 -5.575 1.00 0.00 C ATOM 82 CG ASP A 7 -4.785 4.276 -4.362 1.00 0.00 C ATOM 83 OD1 ASP A 7 -4.092 4.761 -3.482 1.00 0.00 O ATOM 84 OD2 ASP A 7 -5.228 3.140 -4.333 1.00 0.00 O ATOM 0 H ASP A 7 -2.588 4.800 -4.860 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.037 6.487 -6.869 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.033 5.712 -5.390 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.303 4.520 -6.447 1.00 0.00 H new ATOM 89 N GLU A 8 -3.121 7.285 -3.904 1.00 0.00 N ATOM 90 CA GLU A 8 -3.121 8.395 -2.909 1.00 0.00 C ATOM 91 C GLU A 8 -2.192 9.510 -3.392 1.00 0.00 C ATOM 92 O GLU A 8 -1.519 10.152 -2.611 1.00 0.00 O ATOM 93 CB GLU A 8 -2.627 7.869 -1.560 1.00 0.00 C ATOM 94 CG GLU A 8 -3.102 6.427 -1.369 1.00 0.00 C ATOM 95 CD GLU A 8 -2.942 6.027 0.100 1.00 0.00 C ATOM 96 OE1 GLU A 8 -3.468 6.731 0.945 1.00 0.00 O ATOM 97 OE2 GLU A 8 -2.297 5.023 0.353 1.00 0.00 O ATOM 0 H GLU A 8 -2.398 6.579 -3.767 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.133 8.786 -2.799 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.539 7.913 -1.517 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.004 8.497 -0.753 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.145 6.334 -1.671 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.525 5.756 -2.005 1.00 0.00 H new ATOM 104 N GLY A 9 -2.150 9.747 -4.674 1.00 0.00 N ATOM 105 CA GLY A 9 -1.265 10.822 -5.206 1.00 0.00 C ATOM 106 C GLY A 9 0.200 10.447 -4.959 1.00 0.00 C ATOM 107 O GLY A 9 0.485 9.466 -4.303 1.00 0.00 O ATOM 0 H GLY A 9 -2.690 9.243 -5.377 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.442 10.958 -6.273 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.495 11.771 -4.721 1.00 0.00 H new ATOM 111 N PRO A 10 1.085 11.247 -5.498 1.00 0.00 N ATOM 112 CA PRO A 10 2.551 11.030 -5.357 1.00 0.00 C ATOM 113 C PRO A 10 3.045 11.545 -4.002 1.00 0.00 C ATOM 114 O PRO A 10 3.888 10.943 -3.368 1.00 0.00 O ATOM 115 CB PRO A 10 3.112 11.867 -6.502 1.00 0.00 C ATOM 116 CG PRO A 10 2.068 12.937 -6.835 1.00 0.00 C ATOM 117 CD PRO A 10 0.715 12.448 -6.301 1.00 0.00 C ATOM 0 HA PRO A 10 2.850 9.983 -5.397 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.057 12.328 -6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.314 11.242 -7.372 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.338 13.890 -6.379 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.018 13.101 -7.911 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.224 13.206 -5.691 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.029 12.197 -7.110 1.00 0.00 H new ATOM 125 N ASP A 11 2.527 12.656 -3.554 1.00 0.00 N ATOM 126 CA ASP A 11 2.966 13.209 -2.242 1.00 0.00 C ATOM 127 C ASP A 11 2.945 12.098 -1.190 1.00 0.00 C ATOM 128 O ASP A 11 2.147 11.185 -1.254 1.00 0.00 O ATOM 129 CB ASP A 11 2.019 14.332 -1.818 1.00 0.00 C ATOM 130 CG ASP A 11 2.416 15.630 -2.525 1.00 0.00 C ATOM 131 OD1 ASP A 11 3.592 15.953 -2.510 1.00 0.00 O ATOM 132 OD2 ASP A 11 1.537 16.277 -3.070 1.00 0.00 O ATOM 0 H ASP A 11 1.818 13.205 -4.041 1.00 0.00 H new ATOM 0 HA ASP A 11 3.978 13.604 -2.334 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.991 14.069 -2.068 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.059 14.467 -0.737 1.00 0.00 H new ATOM 137 N ILE A 12 3.816 12.170 -0.221 1.00 0.00 N ATOM 138 CA ILE A 12 3.843 11.117 0.834 1.00 0.00 C ATOM 139 C ILE A 12 3.499 11.741 2.186 1.00 0.00 C ATOM 140 O ILE A 12 3.236 11.050 3.152 1.00 0.00 O ATOM 141 CB ILE A 12 5.239 10.497 0.898 1.00 0.00 C ATOM 142 CG1 ILE A 12 6.289 11.575 0.615 1.00 0.00 C ATOM 143 CG2 ILE A 12 5.354 9.389 -0.151 1.00 0.00 C ATOM 144 CD1 ILE A 12 6.218 12.653 1.698 1.00 0.00 C ATOM 0 H ILE A 12 4.509 12.911 -0.114 1.00 0.00 H new ATOM 0 HA ILE A 12 3.113 10.344 0.595 1.00 0.00 H new ATOM 0 HB ILE A 12 5.405 10.078 1.890 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.284 11.131 0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.116 12.018 -0.366 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.349 8.947 -0.106 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.606 8.621 0.047 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.188 9.809 -1.143 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.965 13.421 1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.226 13.104 1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.412 12.204 2.672 1.00 0.00 H new ATOM 156 N ARG A 13 3.494 13.043 2.265 1.00 0.00 N ATOM 157 CA ARG A 13 3.161 13.711 3.553 1.00 0.00 C ATOM 158 C ARG A 13 1.653 13.961 3.619 1.00 0.00 C ATOM 159 O ARG A 13 1.144 14.486 4.588 1.00 0.00 O ATOM 160 CB ARG A 13 3.905 15.046 3.644 1.00 0.00 C ATOM 161 CG ARG A 13 5.387 14.787 3.920 1.00 0.00 C ATOM 162 CD ARG A 13 6.007 16.018 4.582 1.00 0.00 C ATOM 163 NE ARG A 13 5.615 16.060 6.019 1.00 0.00 N ATOM 164 CZ ARG A 13 6.528 16.194 6.941 1.00 0.00 C ATOM 165 NH1 ARG A 13 7.577 15.417 6.938 1.00 0.00 N ATOM 166 NH2 ARG A 13 6.394 17.104 7.866 1.00 0.00 N ATOM 0 H ARG A 13 3.707 13.673 1.492 1.00 0.00 H new ATOM 0 HA ARG A 13 3.462 13.072 4.383 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.789 15.603 2.714 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.478 15.659 4.438 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.500 13.917 4.567 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.907 14.561 2.989 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.093 15.985 4.491 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.672 16.924 4.076 1.00 0.00 H new ATOM 0 HE ARG A 13 4.632 15.984 6.282 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.683 14.705 6.215 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.291 15.521 7.659 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.575 17.712 7.869 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.108 17.208 8.586 1.00 0.00 H new ATOM 180 N THR A 14 0.934 13.592 2.593 1.00 0.00 N ATOM 181 CA THR A 14 -0.537 13.812 2.600 1.00 0.00 C ATOM 182 C THR A 14 -1.253 12.500 2.274 1.00 0.00 C ATOM 183 O THR A 14 -1.555 12.214 1.133 1.00 0.00 O ATOM 184 CB THR A 14 -0.900 14.866 1.551 1.00 0.00 C ATOM 185 OG1 THR A 14 -0.061 16.001 1.713 1.00 0.00 O ATOM 186 CG2 THR A 14 -2.362 15.280 1.726 1.00 0.00 C ATOM 0 H THR A 14 1.303 13.148 1.752 1.00 0.00 H new ATOM 0 HA THR A 14 -0.847 14.158 3.586 1.00 0.00 H new ATOM 0 HB THR A 14 -0.760 14.450 0.553 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.291 16.676 1.041 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.620 16.031 0.979 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.004 14.408 1.601 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.505 15.697 2.723 1.00 0.00 H new ATOM 194 N ALA A 15 -1.529 11.701 3.268 1.00 0.00 N ATOM 195 CA ALA A 15 -2.226 10.409 3.012 1.00 0.00 C ATOM 196 C ALA A 15 -2.305 9.604 4.315 1.00 0.00 C ATOM 197 O ALA A 15 -1.415 9.674 5.138 1.00 0.00 O ATOM 198 CB ALA A 15 -1.451 9.609 1.965 1.00 0.00 C ATOM 0 H ALA A 15 -1.302 11.887 4.245 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.233 10.607 2.645 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.961 8.664 1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.395 10.181 1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.443 9.411 2.331 1.00 0.00 H new ATOM 204 N PRO A 16 -3.374 8.861 4.458 1.00 0.00 N ATOM 205 CA PRO A 16 -3.608 8.018 5.662 1.00 0.00 C ATOM 206 C PRO A 16 -2.870 6.685 5.551 1.00 0.00 C ATOM 207 O PRO A 16 -3.171 5.738 6.250 1.00 0.00 O ATOM 208 CB PRO A 16 -5.115 7.806 5.618 1.00 0.00 C ATOM 209 CG PRO A 16 -5.559 7.997 4.164 1.00 0.00 C ATOM 210 CD PRO A 16 -4.460 8.790 3.441 1.00 0.00 C ATOM 0 HA PRO A 16 -3.253 8.471 6.588 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.373 6.807 5.971 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.622 8.516 6.271 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.715 7.032 3.682 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -6.508 8.532 4.121 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.130 8.286 2.533 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.804 9.782 3.148 1.00 0.00 H new ATOM 218 N LEU A 17 -1.910 6.603 4.681 1.00 0.00 N ATOM 219 CA LEU A 17 -1.156 5.335 4.527 1.00 0.00 C ATOM 220 C LEU A 17 -2.132 4.156 4.510 1.00 0.00 C ATOM 221 O LEU A 17 -2.130 3.324 5.395 1.00 0.00 O ATOM 222 CB LEU A 17 -0.178 5.175 5.692 1.00 0.00 C ATOM 223 CG LEU A 17 1.060 6.038 5.442 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.815 5.507 4.223 1.00 0.00 C ATOM 225 CD2 LEU A 17 0.628 7.483 5.183 1.00 0.00 C ATOM 0 H LEU A 17 -1.614 7.362 4.067 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.600 5.357 3.590 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.657 5.470 6.626 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.110 4.129 5.798 1.00 0.00 H new ATOM 0 HG LEU A 17 1.711 6.002 6.316 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.697 6.122 4.045 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.122 4.477 4.405 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.165 5.543 3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.509 8.100 5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.022 7.517 4.309 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.089 7.863 6.051 1.00 0.00 H new ATOM 237 N THR A 18 -2.967 4.079 3.510 1.00 0.00 N ATOM 238 CA THR A 18 -3.942 2.954 3.439 1.00 0.00 C ATOM 239 C THR A 18 -3.274 1.738 2.794 1.00 0.00 C ATOM 240 O THR A 18 -3.912 0.742 2.518 1.00 0.00 O ATOM 241 CB THR A 18 -5.149 3.379 2.599 1.00 0.00 C ATOM 242 OG1 THR A 18 -4.821 3.280 1.220 1.00 0.00 O ATOM 243 CG2 THR A 18 -5.525 4.822 2.934 1.00 0.00 C ATOM 0 H THR A 18 -3.016 4.746 2.740 1.00 0.00 H new ATOM 0 HA THR A 18 -4.272 2.695 4.445 1.00 0.00 H new ATOM 0 HB THR A 18 -5.994 2.727 2.820 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.978 3.749 1.050 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.385 5.123 2.335 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.776 4.896 3.992 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.683 5.478 2.714 1.00 0.00 H new ATOM 251 N GLY A 19 -1.994 1.810 2.552 1.00 0.00 N ATOM 252 CA GLY A 19 -1.289 0.656 1.925 1.00 0.00 C ATOM 253 C GLY A 19 -0.827 -0.314 3.015 1.00 0.00 C ATOM 254 O GLY A 19 -0.735 0.039 4.174 1.00 0.00 O ATOM 0 H GLY A 19 -1.406 2.617 2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.953 0.146 1.227 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.433 1.008 1.350 1.00 0.00 H new ATOM 258 N THR A 20 -0.537 -1.533 2.653 1.00 0.00 N ATOM 259 CA THR A 20 -0.082 -2.523 3.669 1.00 0.00 C ATOM 260 C THR A 20 0.986 -3.429 3.055 1.00 0.00 C ATOM 261 O THR A 20 0.718 -4.198 2.152 1.00 0.00 O ATOM 262 CB THR A 20 -1.272 -3.372 4.124 1.00 0.00 C ATOM 263 OG1 THR A 20 -2.442 -2.566 4.152 1.00 0.00 O ATOM 264 CG2 THR A 20 -0.999 -3.929 5.521 1.00 0.00 C ATOM 0 H THR A 20 -0.595 -1.886 1.698 1.00 0.00 H new ATOM 0 HA THR A 20 0.337 -1.997 4.527 1.00 0.00 H new ATOM 0 HB THR A 20 -1.417 -4.199 3.429 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.038 -2.879 4.864 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.847 -4.533 5.844 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.101 -4.547 5.497 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.854 -3.105 6.219 1.00 0.00 H new ATOM 272 N VAL A 21 2.196 -3.347 3.536 1.00 0.00 N ATOM 273 CA VAL A 21 3.280 -4.204 2.979 1.00 0.00 C ATOM 274 C VAL A 21 3.180 -5.607 3.579 1.00 0.00 C ATOM 275 O VAL A 21 3.220 -5.783 4.781 1.00 0.00 O ATOM 276 CB VAL A 21 4.639 -3.596 3.326 1.00 0.00 C ATOM 277 CG1 VAL A 21 5.752 -4.570 2.935 1.00 0.00 C ATOM 278 CG2 VAL A 21 4.819 -2.283 2.559 1.00 0.00 C ATOM 0 H VAL A 21 2.481 -2.723 4.291 1.00 0.00 H new ATOM 0 HA VAL A 21 3.175 -4.264 1.896 1.00 0.00 H new ATOM 0 HB VAL A 21 4.687 -3.403 4.398 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.720 -4.135 3.183 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.625 -5.506 3.479 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.706 -4.764 1.863 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.788 -1.848 2.805 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.770 -2.478 1.488 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.027 -1.587 2.838 1.00 0.00 H new ATOM 288 N ASP A 22 3.049 -6.608 2.753 1.00 0.00 N ATOM 289 CA ASP A 22 2.946 -7.999 3.277 1.00 0.00 C ATOM 290 C ASP A 22 4.240 -8.756 2.972 1.00 0.00 C ATOM 291 O ASP A 22 4.688 -8.811 1.844 1.00 0.00 O ATOM 292 CB ASP A 22 1.770 -8.711 2.606 1.00 0.00 C ATOM 293 CG ASP A 22 0.459 -8.055 3.044 1.00 0.00 C ATOM 294 OD1 ASP A 22 0.488 -7.298 4.000 1.00 0.00 O ATOM 295 OD2 ASP A 22 -0.553 -8.321 2.416 1.00 0.00 O ATOM 0 H ASP A 22 3.009 -6.523 1.737 1.00 0.00 H new ATOM 0 HA ASP A 22 2.787 -7.970 4.355 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.870 -8.659 1.522 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.769 -9.767 2.876 1.00 0.00 H new ATOM 300 N LEU A 23 4.846 -9.341 3.969 1.00 0.00 N ATOM 301 CA LEU A 23 6.109 -10.094 3.736 1.00 0.00 C ATOM 302 C LEU A 23 5.804 -11.374 2.957 1.00 0.00 C ATOM 303 O LEU A 23 5.049 -12.218 3.401 1.00 0.00 O ATOM 304 CB LEU A 23 6.745 -10.454 5.081 1.00 0.00 C ATOM 305 CG LEU A 23 7.489 -9.238 5.635 1.00 0.00 C ATOM 306 CD1 LEU A 23 8.587 -8.820 4.656 1.00 0.00 C ATOM 307 CD2 LEU A 23 6.506 -8.081 5.821 1.00 0.00 C ATOM 0 H LEU A 23 4.520 -9.329 4.935 1.00 0.00 H new ATOM 0 HA LEU A 23 6.799 -9.476 3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.977 -10.775 5.784 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.434 -11.290 4.958 1.00 0.00 H new ATOM 0 HG LEU A 23 7.937 -9.494 6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.117 -7.953 5.052 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.288 -9.644 4.522 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.140 -8.564 3.695 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.035 -7.214 6.216 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.058 -7.826 4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.723 -8.377 6.519 1.00 0.00 H new ATOM 319 N GLY A 24 6.384 -11.529 1.799 1.00 0.00 N ATOM 320 CA GLY A 24 6.126 -12.756 0.993 1.00 0.00 C ATOM 321 C GLY A 24 5.337 -12.385 -0.264 1.00 0.00 C ATOM 322 O GLY A 24 5.875 -12.331 -1.352 1.00 0.00 O ATOM 0 H GLY A 24 7.026 -10.859 1.376 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.069 -13.228 0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.568 -13.482 1.585 1.00 0.00 H new ATOM 326 N SER A 25 4.065 -12.130 -0.124 1.00 0.00 N ATOM 327 CA SER A 25 3.244 -11.763 -1.312 1.00 0.00 C ATOM 328 C SER A 25 1.831 -11.387 -0.861 1.00 0.00 C ATOM 329 O SER A 25 1.396 -11.747 0.214 1.00 0.00 O ATOM 330 CB SER A 25 3.172 -12.953 -2.270 1.00 0.00 C ATOM 331 OG SER A 25 4.381 -13.031 -3.014 1.00 0.00 O ATOM 0 H SER A 25 3.559 -12.160 0.761 1.00 0.00 H new ATOM 0 HA SER A 25 3.701 -10.914 -1.820 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.015 -13.876 -1.711 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.323 -12.841 -2.944 1.00 0.00 H new ATOM 0 HG SER A 25 5.031 -12.394 -2.650 1.00 0.00 H new ATOM 337 N CYS A 26 1.111 -10.665 -1.676 1.00 0.00 N ATOM 338 CA CYS A 26 -0.273 -10.266 -1.294 1.00 0.00 C ATOM 339 C CYS A 26 -1.085 -11.517 -0.943 1.00 0.00 C ATOM 340 O CYS A 26 -0.558 -12.608 -0.866 1.00 0.00 O ATOM 341 CB CYS A 26 -0.937 -9.540 -2.466 1.00 0.00 C ATOM 342 SG CYS A 26 -0.202 -7.894 -2.649 1.00 0.00 S ATOM 0 H CYS A 26 1.422 -10.334 -2.590 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.235 -9.602 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.806 -10.113 -3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.010 -9.454 -2.294 1.00 0.00 H new ATOM 347 N ASN A 27 -2.363 -11.365 -0.730 1.00 0.00 N ATOM 348 CA ASN A 27 -3.206 -12.545 -0.384 1.00 0.00 C ATOM 349 C ASN A 27 -4.678 -12.213 -0.635 1.00 0.00 C ATOM 350 O ASN A 27 -5.046 -11.067 -0.807 1.00 0.00 O ATOM 351 CB ASN A 27 -3.008 -12.899 1.092 1.00 0.00 C ATOM 352 CG ASN A 27 -2.341 -14.272 1.201 1.00 0.00 C ATOM 353 OD1 ASN A 27 -2.683 -15.074 2.172 1.00 0.00 O flip ATOM 354 ND2 ASN A 27 -1.499 -14.617 0.397 1.00 0.00 N flip ATOM 0 H ASN A 27 -2.860 -10.476 -0.780 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.914 -13.393 -1.004 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.391 -12.143 1.579 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.968 -12.907 1.607 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.232 -13.990 -0.362 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -1.059 -15.534 0.481 1.00 0.00 H new ATOM 361 N ALA A 28 -5.524 -13.206 -0.660 1.00 0.00 N ATOM 362 CA ALA A 28 -6.972 -12.946 -0.901 1.00 0.00 C ATOM 363 C ALA A 28 -7.474 -11.894 0.089 1.00 0.00 C ATOM 364 O ALA A 28 -6.933 -11.733 1.166 1.00 0.00 O ATOM 365 CB ALA A 28 -7.762 -14.243 -0.711 1.00 0.00 C ATOM 0 H ALA A 28 -5.276 -14.186 -0.524 1.00 0.00 H new ATOM 0 HA ALA A 28 -7.110 -12.582 -1.919 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.821 -14.053 -0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.405 -14.993 -1.417 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.623 -14.608 0.307 1.00 0.00 H new ATOM 371 N GLY A 29 -8.504 -11.175 -0.266 1.00 0.00 N ATOM 372 CA GLY A 29 -9.039 -10.134 0.656 1.00 0.00 C ATOM 373 C GLY A 29 -8.211 -8.855 0.521 1.00 0.00 C ATOM 374 O GLY A 29 -8.369 -7.919 1.278 1.00 0.00 O ATOM 0 H GLY A 29 -8.998 -11.264 -1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.084 -9.929 0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.007 -10.493 1.685 1.00 0.00 H new ATOM 378 N TRP A 30 -7.328 -8.807 -0.438 1.00 0.00 N ATOM 379 CA TRP A 30 -6.490 -7.588 -0.620 1.00 0.00 C ATOM 380 C TRP A 30 -6.481 -7.192 -2.098 1.00 0.00 C ATOM 381 O TRP A 30 -6.884 -7.950 -2.957 1.00 0.00 O ATOM 382 CB TRP A 30 -5.060 -7.876 -0.159 1.00 0.00 C ATOM 383 CG TRP A 30 -5.043 -8.061 1.324 1.00 0.00 C ATOM 384 CD1 TRP A 30 -5.316 -9.220 1.966 1.00 0.00 C ATOM 385 CD2 TRP A 30 -4.741 -7.081 2.360 1.00 0.00 C ATOM 386 NE1 TRP A 30 -5.203 -9.014 3.329 1.00 0.00 N ATOM 387 CE2 TRP A 30 -4.849 -7.713 3.621 1.00 0.00 C ATOM 388 CE3 TRP A 30 -4.387 -5.721 2.326 1.00 0.00 C ATOM 389 CZ2 TRP A 30 -4.616 -7.018 4.808 1.00 0.00 C ATOM 390 CZ3 TRP A 30 -4.150 -5.018 3.520 1.00 0.00 C ATOM 391 CH2 TRP A 30 -4.265 -5.666 4.758 1.00 0.00 C ATOM 0 H TRP A 30 -7.150 -9.559 -1.104 1.00 0.00 H new ATOM 0 HA TRP A 30 -6.903 -6.772 -0.028 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.681 -8.771 -0.652 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.403 -7.054 -0.441 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.579 -10.154 1.492 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.362 -9.736 4.032 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.297 -5.213 1.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.706 -7.521 5.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.878 -3.973 3.484 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -4.083 -5.121 5.672 1.00 0.00 H new ATOM 402 N GLU A 31 -6.020 -6.009 -2.401 1.00 0.00 N ATOM 403 CA GLU A 31 -5.984 -5.565 -3.823 1.00 0.00 C ATOM 404 C GLU A 31 -4.696 -4.779 -4.077 1.00 0.00 C ATOM 405 O GLU A 31 -4.565 -3.639 -3.678 1.00 0.00 O ATOM 406 CB GLU A 31 -7.192 -4.670 -4.108 1.00 0.00 C ATOM 407 CG GLU A 31 -7.424 -4.590 -5.618 1.00 0.00 C ATOM 408 CD GLU A 31 -8.682 -3.768 -5.899 1.00 0.00 C ATOM 409 OE1 GLU A 31 -9.680 -4.003 -5.236 1.00 0.00 O ATOM 410 OE2 GLU A 31 -8.629 -2.919 -6.774 1.00 0.00 O ATOM 0 H GLU A 31 -5.667 -5.331 -1.725 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.015 -6.436 -4.478 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.078 -5.069 -3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.023 -3.673 -3.702 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.562 -4.133 -6.105 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.531 -5.592 -6.034 1.00 0.00 H new ATOM 417 N LYS A 32 -3.744 -5.380 -4.737 1.00 0.00 N ATOM 418 CA LYS A 32 -2.465 -4.669 -5.017 1.00 0.00 C ATOM 419 C LYS A 32 -2.763 -3.237 -5.466 1.00 0.00 C ATOM 420 O LYS A 32 -3.545 -3.010 -6.368 1.00 0.00 O ATOM 421 CB LYS A 32 -1.703 -5.402 -6.123 1.00 0.00 C ATOM 422 CG LYS A 32 -0.222 -5.026 -6.060 1.00 0.00 C ATOM 423 CD LYS A 32 0.583 -5.973 -6.951 1.00 0.00 C ATOM 424 CE LYS A 32 1.143 -5.197 -8.145 1.00 0.00 C ATOM 425 NZ LYS A 32 1.024 -6.027 -9.377 1.00 0.00 N ATOM 0 H LYS A 32 -3.797 -6.334 -5.095 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.858 -4.647 -4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.820 -6.479 -6.007 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.114 -5.139 -7.098 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.083 -3.996 -6.387 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.136 -5.085 -5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.397 -6.422 -6.381 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.051 -6.789 -7.299 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.600 -4.260 -8.271 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.187 -4.939 -7.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.405 -5.500 -10.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.561 -6.909 -9.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.023 -6.252 -9.549 1.00 0.00 H new ATOM 439 N CYS A 33 -2.145 -2.271 -4.845 1.00 0.00 N ATOM 440 CA CYS A 33 -2.395 -0.856 -5.239 1.00 0.00 C ATOM 441 C CYS A 33 -1.122 -0.264 -5.849 1.00 0.00 C ATOM 442 O CYS A 33 -1.127 0.833 -6.373 1.00 0.00 O ATOM 443 CB CYS A 33 -2.793 -0.046 -4.002 1.00 0.00 C ATOM 444 SG CYS A 33 -1.381 0.069 -2.875 1.00 0.00 S ATOM 0 H CYS A 33 -1.479 -2.400 -4.083 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.200 -0.819 -5.973 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.119 0.952 -4.297 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.636 -0.521 -3.499 1.00 0.00 H new ATOM 449 N ALA A 34 -0.034 -0.980 -5.787 1.00 0.00 N ATOM 450 CA ALA A 34 1.236 -0.459 -6.364 1.00 0.00 C ATOM 451 C ALA A 34 1.962 -1.585 -7.101 1.00 0.00 C ATOM 452 O ALA A 34 2.253 -2.622 -6.536 1.00 0.00 O ATOM 453 CB ALA A 34 2.128 0.070 -5.239 1.00 0.00 C ATOM 0 H ALA A 34 0.030 -1.905 -5.361 1.00 0.00 H new ATOM 0 HA ALA A 34 1.013 0.348 -7.062 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.058 0.452 -5.661 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.612 0.873 -4.713 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.350 -0.737 -4.541 1.00 0.00 H new ATOM 459 N SER A 35 2.259 -1.393 -8.358 1.00 0.00 N ATOM 460 CA SER A 35 2.969 -2.455 -9.124 1.00 0.00 C ATOM 461 C SER A 35 4.108 -3.017 -8.272 1.00 0.00 C ATOM 462 O SER A 35 4.514 -4.152 -8.428 1.00 0.00 O ATOM 463 CB SER A 35 3.540 -1.860 -10.411 1.00 0.00 C ATOM 464 OG SER A 35 4.085 -2.903 -11.210 1.00 0.00 O ATOM 0 H SER A 35 2.041 -0.548 -8.886 1.00 0.00 H new ATOM 0 HA SER A 35 2.271 -3.254 -9.373 1.00 0.00 H new ATOM 0 HB2 SER A 35 2.758 -1.336 -10.961 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.311 -1.126 -10.175 1.00 0.00 H new ATOM 0 HG SER A 35 4.451 -2.525 -12.037 1.00 0.00 H new ATOM 470 N TYR A 36 4.626 -2.230 -7.369 1.00 0.00 N ATOM 471 CA TYR A 36 5.736 -2.714 -6.503 1.00 0.00 C ATOM 472 C TYR A 36 5.744 -1.916 -5.197 1.00 0.00 C ATOM 473 O TYR A 36 4.711 -1.520 -4.695 1.00 0.00 O ATOM 474 CB TYR A 36 7.070 -2.527 -7.231 1.00 0.00 C ATOM 475 CG TYR A 36 8.050 -3.575 -6.761 1.00 0.00 C ATOM 476 CD1 TYR A 36 7.667 -4.921 -6.717 1.00 0.00 C ATOM 477 CD2 TYR A 36 9.340 -3.201 -6.368 1.00 0.00 C ATOM 478 CE1 TYR A 36 8.576 -5.893 -6.282 1.00 0.00 C ATOM 479 CE2 TYR A 36 10.249 -4.173 -5.933 1.00 0.00 C ATOM 480 CZ TYR A 36 9.867 -5.520 -5.890 1.00 0.00 C ATOM 481 OH TYR A 36 10.762 -6.477 -5.460 1.00 0.00 O ATOM 0 H TYR A 36 4.327 -1.271 -7.194 1.00 0.00 H new ATOM 0 HA TYR A 36 5.593 -3.771 -6.280 1.00 0.00 H new ATOM 0 HB2 TYR A 36 6.923 -2.608 -8.308 1.00 0.00 H new ATOM 0 HB3 TYR A 36 7.466 -1.530 -7.037 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.671 -5.209 -7.018 1.00 0.00 H new ATOM 0 HD2 TYR A 36 9.634 -2.162 -6.400 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.281 -6.931 -6.249 1.00 0.00 H new ATOM 0 HE2 TYR A 36 11.245 -3.884 -5.631 1.00 0.00 H new ATOM 0 HH TYR A 36 11.612 -6.049 -5.227 1.00 0.00 H new ATOM 491 N TYR A 37 6.899 -1.676 -4.641 1.00 0.00 N ATOM 492 CA TYR A 37 6.968 -0.906 -3.368 1.00 0.00 C ATOM 493 C TYR A 37 8.432 -0.739 -2.957 1.00 0.00 C ATOM 494 O TYR A 37 9.094 0.203 -3.345 1.00 0.00 O ATOM 495 CB TYR A 37 6.212 -1.663 -2.275 1.00 0.00 C ATOM 496 CG TYR A 37 6.487 -1.030 -0.934 1.00 0.00 C ATOM 497 CD1 TYR A 37 6.320 0.349 -0.763 1.00 0.00 C ATOM 498 CD2 TYR A 37 6.909 -1.822 0.140 1.00 0.00 C ATOM 499 CE1 TYR A 37 6.575 0.936 0.483 1.00 0.00 C ATOM 500 CE2 TYR A 37 7.164 -1.236 1.385 1.00 0.00 C ATOM 501 CZ TYR A 37 6.997 0.143 1.556 1.00 0.00 C ATOM 502 OH TYR A 37 7.249 0.721 2.785 1.00 0.00 O ATOM 0 H TYR A 37 7.799 -1.980 -5.014 1.00 0.00 H new ATOM 0 HA TYR A 37 6.515 0.076 -3.508 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.142 -1.648 -2.482 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.520 -2.709 -2.264 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.995 0.960 -1.592 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.038 -2.886 0.008 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.446 2.000 0.616 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.490 -1.848 2.213 1.00 0.00 H new ATOM 0 HH TYR A 37 7.532 0.030 3.420 1.00 0.00 H new ATOM 512 N THR A 38 8.945 -1.652 -2.179 1.00 0.00 N ATOM 513 CA THR A 38 10.367 -1.550 -1.750 1.00 0.00 C ATOM 514 C THR A 38 11.196 -2.589 -2.509 1.00 0.00 C ATOM 515 O THR A 38 10.677 -3.348 -3.302 1.00 0.00 O ATOM 516 CB THR A 38 10.469 -1.810 -0.245 1.00 0.00 C ATOM 517 OG1 THR A 38 11.826 -1.710 0.161 1.00 0.00 O ATOM 518 CG2 THR A 38 9.942 -3.211 0.070 1.00 0.00 C ATOM 0 H THR A 38 8.441 -2.464 -1.822 1.00 0.00 H new ATOM 0 HA THR A 38 10.745 -0.551 -1.967 1.00 0.00 H new ATOM 0 HB THR A 38 9.874 -1.071 0.292 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.892 -1.875 1.125 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.015 -3.395 1.142 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.900 -3.286 -0.241 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.535 -3.952 -0.466 1.00 0.00 H new ATOM 526 N ILE A 39 12.478 -2.627 -2.276 1.00 0.00 N ATOM 527 CA ILE A 39 13.332 -3.616 -2.991 1.00 0.00 C ATOM 528 C ILE A 39 13.146 -5.003 -2.370 1.00 0.00 C ATOM 529 O ILE A 39 13.593 -5.997 -2.906 1.00 0.00 O ATOM 530 CB ILE A 39 14.799 -3.200 -2.875 1.00 0.00 C ATOM 531 CG1 ILE A 39 15.053 -1.977 -3.758 1.00 0.00 C ATOM 532 CG2 ILE A 39 15.694 -4.353 -3.332 1.00 0.00 C ATOM 533 CD1 ILE A 39 14.671 -2.302 -5.203 1.00 0.00 C ATOM 0 H ILE A 39 12.971 -2.018 -1.623 1.00 0.00 H new ATOM 0 HA ILE A 39 13.043 -3.649 -4.041 1.00 0.00 H new ATOM 0 HB ILE A 39 15.026 -2.953 -1.838 1.00 0.00 H new ATOM 0 HG12 ILE A 39 14.470 -1.129 -3.399 1.00 0.00 H new ATOM 0 HG13 ILE A 39 16.103 -1.688 -3.704 1.00 0.00 H new ATOM 0 HG21 ILE A 39 16.740 -4.057 -3.249 1.00 0.00 H new ATOM 0 HG22 ILE A 39 15.513 -5.225 -2.704 1.00 0.00 H new ATOM 0 HG23 ILE A 39 15.468 -4.600 -4.369 1.00 0.00 H new ATOM 0 HD11 ILE A 39 14.852 -1.430 -5.832 1.00 0.00 H new ATOM 0 HD12 ILE A 39 15.273 -3.138 -5.559 1.00 0.00 H new ATOM 0 HD13 ILE A 39 13.615 -2.570 -5.249 1.00 0.00 H new ATOM 545 N ILE A 40 12.492 -5.080 -1.243 1.00 0.00 N ATOM 546 CA ILE A 40 12.288 -6.406 -0.597 1.00 0.00 C ATOM 547 C ILE A 40 10.853 -6.495 -0.056 1.00 0.00 C ATOM 548 O ILE A 40 10.605 -7.048 0.997 1.00 0.00 O ATOM 549 CB ILE A 40 13.316 -6.575 0.537 1.00 0.00 C ATOM 550 CG1 ILE A 40 13.647 -8.062 0.720 1.00 0.00 C ATOM 551 CG2 ILE A 40 12.773 -6.005 1.852 1.00 0.00 C ATOM 552 CD1 ILE A 40 12.358 -8.889 0.719 1.00 0.00 C ATOM 0 H ILE A 40 12.092 -4.285 -0.744 1.00 0.00 H new ATOM 0 HA ILE A 40 12.432 -7.207 -1.322 1.00 0.00 H new ATOM 0 HB ILE A 40 14.220 -6.029 0.267 1.00 0.00 H new ATOM 0 HG12 ILE A 40 14.305 -8.398 -0.081 1.00 0.00 H new ATOM 0 HG13 ILE A 40 14.184 -8.211 1.657 1.00 0.00 H new ATOM 0 HG21 ILE A 40 13.516 -6.135 2.639 1.00 0.00 H new ATOM 0 HG22 ILE A 40 12.559 -4.944 1.727 1.00 0.00 H new ATOM 0 HG23 ILE A 40 11.858 -6.530 2.126 1.00 0.00 H new ATOM 0 HD11 ILE A 40 12.602 -9.943 0.849 1.00 0.00 H new ATOM 0 HD12 ILE A 40 11.715 -8.562 1.536 1.00 0.00 H new ATOM 0 HD13 ILE A 40 11.838 -8.751 -0.229 1.00 0.00 H new ATOM 564 N ALA A 41 9.903 -5.959 -0.773 1.00 0.00 N ATOM 565 CA ALA A 41 8.493 -6.021 -0.295 1.00 0.00 C ATOM 566 C ALA A 41 7.570 -5.320 -1.295 1.00 0.00 C ATOM 567 O ALA A 41 8.011 -4.586 -2.155 1.00 0.00 O ATOM 568 CB ALA A 41 8.384 -5.328 1.065 1.00 0.00 C ATOM 0 H ALA A 41 10.041 -5.483 -1.665 1.00 0.00 H new ATOM 0 HA ALA A 41 8.195 -7.065 -0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.353 -5.373 1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.033 -5.830 1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.689 -4.286 0.968 1.00 0.00 H new ATOM 574 N ASP A 42 6.288 -5.542 -1.182 1.00 0.00 N ATOM 575 CA ASP A 42 5.327 -4.893 -2.116 1.00 0.00 C ATOM 576 C ASP A 42 4.406 -3.961 -1.324 1.00 0.00 C ATOM 577 O ASP A 42 4.806 -3.372 -0.339 1.00 0.00 O ATOM 578 CB ASP A 42 4.489 -5.966 -2.815 1.00 0.00 C ATOM 579 CG ASP A 42 4.150 -5.506 -4.234 1.00 0.00 C ATOM 580 OD1 ASP A 42 4.254 -4.317 -4.491 1.00 0.00 O ATOM 581 OD2 ASP A 42 3.792 -6.348 -5.040 1.00 0.00 O ATOM 0 H ASP A 42 5.864 -6.148 -0.479 1.00 0.00 H new ATOM 0 HA ASP A 42 5.874 -4.319 -2.864 1.00 0.00 H new ATOM 0 HB2 ASP A 42 5.038 -6.907 -2.848 1.00 0.00 H new ATOM 0 HB3 ASP A 42 3.574 -6.151 -2.253 1.00 0.00 H new ATOM 586 N CYS A 43 3.178 -3.822 -1.743 1.00 0.00 N ATOM 587 CA CYS A 43 2.240 -2.929 -1.007 1.00 0.00 C ATOM 588 C CYS A 43 0.810 -3.188 -1.486 1.00 0.00 C ATOM 589 O CYS A 43 0.373 -2.657 -2.487 1.00 0.00 O ATOM 590 CB CYS A 43 2.614 -1.469 -1.273 1.00 0.00 C ATOM 591 SG CYS A 43 3.683 -0.867 0.062 1.00 0.00 S ATOM 0 H CYS A 43 2.785 -4.287 -2.561 1.00 0.00 H new ATOM 0 HA CYS A 43 2.306 -3.131 0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.127 -1.382 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.714 -0.857 -1.337 1.00 0.00 H new ATOM 596 N CYS A 44 0.078 -4.007 -0.778 1.00 0.00 N ATOM 597 CA CYS A 44 -1.322 -4.304 -1.192 1.00 0.00 C ATOM 598 C CYS A 44 -2.291 -3.466 -0.354 1.00 0.00 C ATOM 599 O CYS A 44 -1.990 -3.076 0.756 1.00 0.00 O ATOM 600 CB CYS A 44 -1.614 -5.790 -0.970 1.00 0.00 C ATOM 601 SG CYS A 44 -1.775 -6.621 -2.573 1.00 0.00 S ATOM 0 H CYS A 44 0.390 -4.482 0.069 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.448 -4.060 -2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.811 -6.247 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.531 -5.909 -0.393 1.00 0.00 H new ATOM 606 N ARG A 45 -3.454 -3.188 -0.877 1.00 0.00 N ATOM 607 CA ARG A 45 -4.442 -2.378 -0.110 1.00 0.00 C ATOM 608 C ARG A 45 -5.646 -3.250 0.252 1.00 0.00 C ATOM 609 O ARG A 45 -6.372 -3.707 -0.608 1.00 0.00 O ATOM 610 CB ARG A 45 -4.906 -1.195 -0.964 1.00 0.00 C ATOM 611 CG ARG A 45 -4.833 0.091 -0.138 1.00 0.00 C ATOM 612 CD ARG A 45 -5.951 1.040 -0.573 1.00 0.00 C ATOM 613 NE ARG A 45 -5.710 1.482 -1.976 1.00 0.00 N ATOM 614 CZ ARG A 45 -6.692 1.486 -2.836 1.00 0.00 C ATOM 615 NH1 ARG A 45 -6.976 0.404 -3.508 1.00 0.00 N ATOM 616 NH2 ARG A 45 -7.390 2.573 -3.024 1.00 0.00 N ATOM 0 H ARG A 45 -3.762 -3.487 -1.802 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.976 -2.006 0.802 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.280 -1.106 -1.851 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.926 -1.360 -1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.929 -0.140 0.923 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.863 0.569 -0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.917 0.540 -0.499 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -5.988 1.904 0.091 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.778 1.781 -2.264 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.431 -0.445 -3.361 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.743 0.408 -4.180 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -7.168 3.419 -2.499 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.157 2.576 -3.696 1.00 0.00 H new ATOM 630 N LYS A 46 -5.863 -3.485 1.516 1.00 0.00 N ATOM 631 CA LYS A 46 -7.019 -4.329 1.931 1.00 0.00 C ATOM 632 C LYS A 46 -8.299 -3.788 1.292 1.00 0.00 C ATOM 633 O LYS A 46 -8.983 -2.957 1.855 1.00 0.00 O ATOM 634 CB LYS A 46 -7.154 -4.295 3.454 1.00 0.00 C ATOM 635 CG LYS A 46 -7.517 -5.691 3.966 1.00 0.00 C ATOM 636 CD LYS A 46 -7.499 -5.694 5.496 1.00 0.00 C ATOM 637 CE LYS A 46 -8.656 -6.548 6.018 1.00 0.00 C ATOM 638 NZ LYS A 46 -9.493 -5.736 6.947 1.00 0.00 N ATOM 0 H LYS A 46 -5.289 -3.129 2.281 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.856 -5.356 1.604 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -6.219 -3.962 3.905 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.922 -3.578 3.746 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.504 -5.978 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.810 -6.426 3.582 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -6.550 -6.088 5.858 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.586 -4.675 5.873 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.261 -6.907 5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.269 -7.427 6.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.280 -6.316 7.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.911 -5.414 7.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.872 -4.911 6.441 1.00 0.00 H new ATOM 652 N LYS A 47 -8.629 -4.254 0.118 1.00 0.00 N ATOM 653 CA LYS A 47 -9.866 -3.768 -0.557 1.00 0.00 C ATOM 654 C LYS A 47 -9.963 -2.248 -0.415 1.00 0.00 C ATOM 655 O LYS A 47 -10.492 -1.738 0.554 1.00 0.00 O ATOM 656 CB LYS A 47 -11.090 -4.420 0.090 1.00 0.00 C ATOM 657 CG LYS A 47 -10.882 -5.933 0.170 1.00 0.00 C ATOM 658 CD LYS A 47 -12.148 -6.649 -0.305 1.00 0.00 C ATOM 659 CE LYS A 47 -12.664 -7.566 0.806 1.00 0.00 C ATOM 660 NZ LYS A 47 -13.925 -7.003 1.368 1.00 0.00 N ATOM 0 H LYS A 47 -8.095 -4.950 -0.403 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.830 -4.032 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -11.248 -4.011 1.088 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -11.984 -4.196 -0.491 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -10.032 -6.227 -0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -10.649 -6.225 1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -12.912 -5.919 -0.573 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -11.935 -7.231 -1.202 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -12.843 -8.567 0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -11.914 -7.662 1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -14.277 -7.625 2.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -13.739 -6.057 1.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.640 -6.934 0.616 1.00 0.00 H new ATOM 674 N LYS A 48 -9.456 -1.519 -1.371 1.00 0.00 N ATOM 675 CA LYS A 48 -9.520 -0.033 -1.289 1.00 0.00 C ATOM 676 C LYS A 48 -9.152 0.417 0.126 1.00 0.00 C ATOM 677 O LYS A 48 -8.563 -0.329 0.883 1.00 0.00 O ATOM 678 CB LYS A 48 -10.939 0.436 -1.620 1.00 0.00 C ATOM 679 CG LYS A 48 -11.442 -0.301 -2.862 1.00 0.00 C ATOM 680 CD LYS A 48 -12.095 0.698 -3.820 1.00 0.00 C ATOM 681 CE LYS A 48 -13.476 1.086 -3.291 1.00 0.00 C ATOM 682 NZ LYS A 48 -14.242 1.782 -4.363 1.00 0.00 N ATOM 0 H LYS A 48 -9.000 -1.888 -2.205 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.818 0.400 -2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.603 0.245 -0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -10.947 1.512 -1.794 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.614 -0.808 -3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -12.160 -1.069 -2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.469 1.585 -3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.185 0.259 -4.814 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -14.015 0.197 -2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.375 1.736 -2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -15.181 2.046 -4.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.730 2.639 -4.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -14.350 1.148 -5.180 1.00 0.00 H new