USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 221 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0311) USER MOD Single : A 31 HIS : no HD1:sc= -0.0636 K(o=-0.064,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 16.997 13.017 19.634 1.00 0.00 N ATOM 34 CA CYS A 3 17.669 13.993 18.774 1.00 0.00 C ATOM 35 C CYS A 3 17.139 13.992 17.325 1.00 0.00 C ATOM 36 O CYS A 3 16.994 12.916 16.739 1.00 0.00 O ATOM 37 CB CYS A 3 19.161 13.637 18.800 1.00 0.00 C ATOM 38 SG CYS A 3 20.311 14.868 18.161 1.00 0.00 S ATOM 0 HA CYS A 3 17.479 14.999 19.148 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.438 13.418 19.831 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.299 12.718 18.231 1.00 0.00 H new ATOM 43 N ASN A 4 16.884 15.172 16.741 1.00 0.00 N ATOM 44 CA ASN A 4 16.619 15.344 15.310 1.00 0.00 C ATOM 45 C ASN A 4 17.929 15.675 14.573 1.00 0.00 C ATOM 46 O ASN A 4 18.858 16.209 15.176 1.00 0.00 O ATOM 47 CB ASN A 4 15.597 16.480 15.115 1.00 0.00 C ATOM 48 CG ASN A 4 14.168 16.081 15.426 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.598 16.437 16.447 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.522 15.376 14.532 1.00 0.00 N ATOM 0 H ASN A 4 16.856 16.048 17.262 1.00 0.00 H new ATOM 0 HA ASN A 4 16.211 14.420 14.900 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.876 17.320 15.751 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.650 16.830 14.084 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.546 15.125 14.688 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.995 15.077 13.679 1.00 0.00 H new ATOM 57 N LEU A 5 17.977 15.461 13.253 1.00 0.00 N ATOM 58 CA LEU A 5 19.098 15.885 12.408 1.00 0.00 C ATOM 59 C LEU A 5 18.582 16.487 11.098 1.00 0.00 C ATOM 60 O LEU A 5 18.674 17.701 10.916 1.00 0.00 O ATOM 61 CB LEU A 5 20.098 14.721 12.250 1.00 0.00 C ATOM 62 CG LEU A 5 21.543 15.082 11.860 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.685 15.687 10.465 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.213 16.022 12.867 1.00 0.00 C ATOM 0 H LEU A 5 17.235 14.986 12.739 1.00 0.00 H new ATOM 0 HA LEU A 5 19.659 16.691 12.881 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.129 14.173 13.191 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.705 14.038 11.496 1.00 0.00 H new ATOM 0 HG LEU A 5 22.051 14.117 11.863 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.734 15.912 10.271 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.322 14.977 9.722 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.100 16.605 10.405 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.229 16.241 12.540 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.645 16.950 12.933 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.242 15.545 13.846 1.00 0.00 H new ATOM 76 N ARG A 6 17.925 15.694 10.239 1.00 0.00 N ATOM 77 CA ARG A 6 17.341 16.165 8.963 1.00 0.00 C ATOM 78 C ARG A 6 16.246 17.233 9.143 1.00 0.00 C ATOM 79 O ARG A 6 16.030 18.024 8.225 1.00 0.00 O ATOM 80 CB ARG A 6 16.825 14.963 8.143 1.00 0.00 C ATOM 81 CG ARG A 6 17.851 14.369 7.156 1.00 0.00 C ATOM 82 CD ARG A 6 19.169 13.848 7.749 1.00 0.00 C ATOM 83 NE ARG A 6 18.990 12.662 8.610 1.00 0.00 N ATOM 84 CZ ARG A 6 19.865 11.694 8.825 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.064 11.686 8.322 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.555 10.678 9.572 1.00 0.00 N ATOM 0 H ARG A 6 17.780 14.698 10.407 1.00 0.00 H new ATOM 0 HA ARG A 6 18.141 16.661 8.413 1.00 0.00 H new ATOM 0 HB2 ARG A 6 16.508 14.180 8.832 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.942 15.273 7.585 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.372 13.548 6.623 1.00 0.00 H new ATOM 0 HG3 ARG A 6 18.091 15.133 6.416 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.852 13.600 6.937 1.00 0.00 H new ATOM 0 HD3 ARG A 6 19.638 14.643 8.329 1.00 0.00 H new ATOM 0 HE ARG A 6 18.094 12.580 9.091 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.372 12.455 7.726 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.696 10.911 8.523 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.630 10.622 9.998 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.236 9.936 9.732 1.00 0.00 H new ATOM 100 N ARG A 7 15.587 17.292 10.311 1.00 0.00 N ATOM 101 CA ARG A 7 14.671 18.369 10.739 1.00 0.00 C ATOM 102 C ARG A 7 15.411 19.496 11.467 1.00 0.00 C ATOM 103 O ARG A 7 15.151 20.665 11.195 1.00 0.00 O ATOM 104 CB ARG A 7 13.577 17.738 11.623 1.00 0.00 C ATOM 105 CG ARG A 7 12.408 18.647 12.032 1.00 0.00 C ATOM 106 CD ARG A 7 11.635 19.222 10.837 1.00 0.00 C ATOM 107 NE ARG A 7 11.961 20.638 10.619 1.00 0.00 N ATOM 108 CZ ARG A 7 11.333 21.464 9.804 1.00 0.00 C ATOM 109 NH1 ARG A 7 10.521 21.082 8.864 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 11.513 22.738 9.934 1.00 0.00 N ATOM 0 H ARG A 7 15.680 16.560 11.016 1.00 0.00 H new ATOM 0 HA ARG A 7 14.217 18.834 9.864 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.169 16.876 11.095 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.049 17.362 12.531 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.721 18.081 12.661 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.791 19.469 12.637 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.871 18.650 9.940 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.564 19.116 11.009 1.00 0.00 H new ATOM 0 HE ARG A 7 12.746 21.018 11.147 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.337 20.089 8.722 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.068 21.775 8.269 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.135 23.094 10.660 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.033 23.387 9.310 1.00 0.00 H new ATOM 124 N CYS A 8 16.367 19.143 12.333 1.00 0.00 N ATOM 125 CA CYS A 8 17.161 20.097 13.124 1.00 0.00 C ATOM 126 C CYS A 8 17.942 21.090 12.229 1.00 0.00 C ATOM 127 O CYS A 8 17.942 22.297 12.481 1.00 0.00 O ATOM 128 CB CYS A 8 18.110 19.316 14.056 1.00 0.00 C ATOM 129 SG CYS A 8 19.271 20.366 14.975 1.00 0.00 S ATOM 0 H CYS A 8 16.617 18.170 12.509 1.00 0.00 H new ATOM 0 HA CYS A 8 16.480 20.700 13.724 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.514 18.742 14.766 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.677 18.599 13.462 1.00 0.00 H new ATOM 134 N GLU A 9 18.543 20.601 11.136 1.00 0.00 N ATOM 135 CA GLU A 9 19.286 21.404 10.150 1.00 0.00 C ATOM 136 C GLU A 9 18.464 22.540 9.517 1.00 0.00 C ATOM 137 O GLU A 9 19.020 23.585 9.168 1.00 0.00 O ATOM 138 CB GLU A 9 19.759 20.482 9.012 1.00 0.00 C ATOM 139 CG GLU A 9 20.885 19.509 9.394 1.00 0.00 C ATOM 140 CD GLU A 9 22.130 19.748 8.539 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.271 19.084 7.483 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.951 20.635 8.880 1.00 0.00 O1- ATOM 0 H GLU A 9 18.526 19.608 10.905 1.00 0.00 H new ATOM 0 HA GLU A 9 20.112 21.862 10.694 1.00 0.00 H new ATOM 0 HB2 GLU A 9 18.907 19.905 8.653 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.099 21.100 8.181 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.134 19.632 10.448 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.543 18.482 9.265 1.00 0.00 H new ATOM 149 N LEU A 10 17.152 22.352 9.343 1.00 0.00 N ATOM 150 CA LEU A 10 16.294 23.309 8.635 1.00 0.00 C ATOM 151 C LEU A 10 16.069 24.584 9.455 1.00 0.00 C ATOM 152 O LEU A 10 16.140 25.684 8.910 1.00 0.00 O ATOM 153 CB LEU A 10 14.960 22.635 8.263 1.00 0.00 C ATOM 154 CG LEU A 10 15.108 21.394 7.362 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.730 20.789 7.095 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.751 21.730 6.016 1.00 0.00 C ATOM 0 H LEU A 10 16.654 21.532 9.689 1.00 0.00 H new ATOM 0 HA LEU A 10 16.800 23.613 7.719 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.444 22.346 9.179 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.326 23.364 7.757 1.00 0.00 H new ATOM 0 HG LEU A 10 15.753 20.690 7.888 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.835 19.911 6.458 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.271 20.498 8.040 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.100 21.526 6.597 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.834 20.824 5.416 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.134 22.458 5.490 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.744 22.148 6.181 1.00 0.00 H new ATOM 168 N SER A 11 15.876 24.445 10.770 1.00 0.00 N ATOM 169 CA SER A 11 15.799 25.587 11.689 1.00 0.00 C ATOM 170 C SER A 11 17.173 26.227 11.943 1.00 0.00 C ATOM 171 O SER A 11 17.266 27.449 12.073 1.00 0.00 O ATOM 172 CB SER A 11 15.098 25.147 12.974 1.00 0.00 C ATOM 173 OG SER A 11 14.868 26.232 13.846 1.00 0.00 O ATOM 0 H SER A 11 15.769 23.540 11.228 1.00 0.00 H new ATOM 0 HA SER A 11 15.206 26.376 11.227 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.148 24.673 12.725 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.705 24.397 13.480 1.00 0.00 H new ATOM 0 HG SER A 11 14.417 25.912 14.655 1.00 0.00 H new ATOM 179 N CYS A 12 18.265 25.450 11.902 1.00 0.00 N ATOM 180 CA CYS A 12 19.624 26.001 11.962 1.00 0.00 C ATOM 181 C CYS A 12 19.962 26.909 10.765 1.00 0.00 C ATOM 182 O CYS A 12 20.613 27.945 10.937 1.00 0.00 O ATOM 183 CB CYS A 12 20.651 24.865 12.065 1.00 0.00 C ATOM 184 SG CYS A 12 20.609 23.860 13.571 1.00 0.00 S ATOM 0 H CYS A 12 18.231 24.433 11.827 1.00 0.00 H new ATOM 0 HA CYS A 12 19.668 26.626 12.854 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.512 24.203 11.211 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.647 25.298 11.973 1.00 0.00 H new ATOM 189 N ARG A 13 19.482 26.582 9.556 1.00 0.00 N ATOM 190 CA ARG A 13 19.653 27.425 8.358 1.00 0.00 C ATOM 191 C ARG A 13 19.054 28.827 8.522 1.00 0.00 C ATOM 192 O ARG A 13 19.645 29.783 8.018 1.00 0.00 O ATOM 193 CB ARG A 13 19.092 26.680 7.137 1.00 0.00 C ATOM 194 CG ARG A 13 19.082 27.523 5.849 1.00 0.00 C ATOM 195 CD ARG A 13 18.936 26.645 4.603 1.00 0.00 C ATOM 196 NE ARG A 13 17.628 25.972 4.501 1.00 0.00 N ATOM 197 CZ ARG A 13 17.414 24.833 3.867 1.00 0.00 C ATOM 198 NH1 ARG A 13 18.369 24.186 3.265 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 16.224 24.307 3.804 1.00 0.00 N ATOM 0 H ARG A 13 18.962 25.723 9.379 1.00 0.00 H new ATOM 0 HA ARG A 13 20.718 27.599 8.206 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.684 25.781 6.968 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.075 26.355 7.356 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.261 28.239 5.888 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.005 28.099 5.783 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.088 27.260 3.716 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.723 25.891 4.607 1.00 0.00 H new ATOM 0 HE ARG A 13 16.830 26.419 4.953 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.320 24.556 3.273 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.167 23.309 2.785 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.435 24.776 4.249 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.081 23.427 3.309 1.00 0.00 H new ATOM 213 N SER A 14 17.985 28.982 9.306 1.00 0.00 N ATOM 214 CA SER A 14 17.357 30.286 9.588 1.00 0.00 C ATOM 215 C SER A 14 18.241 31.242 10.411 1.00 0.00 C ATOM 216 O SER A 14 17.979 32.445 10.443 1.00 0.00 O ATOM 217 CB SER A 14 16.008 30.089 10.289 1.00 0.00 C ATOM 218 OG SER A 14 15.159 29.273 9.498 1.00 0.00 O ATOM 0 H SER A 14 17.522 28.201 9.771 1.00 0.00 H new ATOM 0 HA SER A 14 17.212 30.761 8.618 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.161 29.628 11.265 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.536 31.056 10.463 1.00 0.00 H new ATOM 0 HG SER A 14 14.301 29.153 9.956 1.00 0.00 H new ATOM 224 N LEU A 15 19.319 30.738 11.030 1.00 0.00 N ATOM 225 CA LEU A 15 20.370 31.524 11.689 1.00 0.00 C ATOM 226 C LEU A 15 21.735 31.378 10.983 1.00 0.00 C ATOM 227 O LEU A 15 22.746 31.866 11.485 1.00 0.00 O ATOM 228 CB LEU A 15 20.436 31.118 13.176 1.00 0.00 C ATOM 229 CG LEU A 15 19.144 31.352 13.983 1.00 0.00 C ATOM 230 CD1 LEU A 15 19.318 30.784 15.393 1.00 0.00 C ATOM 231 CD2 LEU A 15 18.796 32.836 14.111 1.00 0.00 C ATOM 0 H LEU A 15 19.488 29.734 11.087 1.00 0.00 H new ATOM 0 HA LEU A 15 20.119 32.583 11.621 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.695 30.061 13.235 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.246 31.672 13.651 1.00 0.00 H new ATOM 0 HG LEU A 15 18.337 30.854 13.446 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.406 30.948 15.966 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.521 29.715 15.332 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.151 31.284 15.886 1.00 0.00 H new ATOM 0 HD21 LEU A 15 17.878 32.946 14.688 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.608 33.358 14.618 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.654 33.263 13.118 1.00 0.00 H new ATOM 243 N GLY A 16 21.783 30.703 9.829 1.00 0.00 N ATOM 244 CA GLY A 16 22.988 30.498 9.016 1.00 0.00 C ATOM 245 C GLY A 16 23.956 29.443 9.564 1.00 0.00 C ATOM 246 O GLY A 16 25.171 29.640 9.493 1.00 0.00 O ATOM 0 H GLY A 16 20.955 30.269 9.421 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.686 30.207 8.010 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.517 31.447 8.929 1.00 0.00 H new ATOM 250 N LEU A 17 23.434 28.362 10.152 1.00 0.00 N ATOM 251 CA LEU A 17 24.186 27.356 10.914 1.00 0.00 C ATOM 252 C LEU A 17 23.992 25.937 10.349 1.00 0.00 C ATOM 253 O LEU A 17 23.015 25.658 9.650 1.00 0.00 O ATOM 254 CB LEU A 17 23.729 27.372 12.394 1.00 0.00 C ATOM 255 CG LEU A 17 23.517 28.742 13.050 1.00 0.00 C ATOM 256 CD1 LEU A 17 22.844 28.708 14.420 1.00 0.00 C ATOM 257 CD2 LEU A 17 24.845 29.441 13.251 1.00 0.00 C ATOM 0 H LEU A 17 22.436 28.154 10.109 1.00 0.00 H new ATOM 0 HA LEU A 17 25.242 27.613 10.835 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.794 26.816 12.464 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.469 26.828 12.981 1.00 0.00 H new ATOM 0 HG LEU A 17 22.857 29.264 12.357 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.739 29.725 14.799 1.00 0.00 H new ATOM 0 HD12 LEU A 17 21.859 28.251 14.330 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.453 28.124 15.110 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.678 30.412 13.717 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.482 28.834 13.894 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.332 29.581 12.286 1.00 0.00 H new ATOM 269 N LEU A 18 24.909 25.031 10.695 1.00 0.00 N ATOM 270 CA LEU A 18 24.740 23.578 10.507 1.00 0.00 C ATOM 271 C LEU A 18 23.998 23.009 11.718 1.00 0.00 C ATOM 272 O LEU A 18 24.137 23.551 12.812 1.00 0.00 O ATOM 273 CB LEU A 18 26.099 22.860 10.393 1.00 0.00 C ATOM 274 CG LEU A 18 26.806 23.039 9.045 1.00 0.00 C ATOM 275 CD1 LEU A 18 28.226 22.487 9.148 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.100 22.322 7.894 1.00 0.00 C ATOM 0 H LEU A 18 25.802 25.283 11.119 1.00 0.00 H new ATOM 0 HA LEU A 18 24.182 23.417 9.585 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.755 23.225 11.183 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.948 21.795 10.570 1.00 0.00 H new ATOM 0 HG LEU A 18 26.798 24.107 8.826 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.735 22.611 8.192 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.771 23.027 9.922 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.187 21.428 9.403 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.651 22.489 6.969 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.057 21.253 8.103 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.088 22.712 7.789 1.00 0.00 H new ATOM 288 N GLY A 19 23.272 21.903 11.539 1.00 0.00 N ATOM 289 CA GLY A 19 22.674 21.130 12.636 1.00 0.00 C ATOM 290 C GLY A 19 23.482 19.867 12.932 1.00 0.00 C ATOM 291 O GLY A 19 23.803 19.118 12.004 1.00 0.00 O ATOM 0 H GLY A 19 23.079 21.512 10.617 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.621 21.748 13.532 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.651 20.857 12.376 1.00 0.00 H new ATOM 295 N LYS A 20 23.836 19.652 14.207 1.00 0.00 N ATOM 296 CA LYS A 20 24.680 18.541 14.687 1.00 0.00 C ATOM 297 C LYS A 20 24.200 18.011 16.039 1.00 0.00 C ATOM 298 O LYS A 20 23.951 18.784 16.968 1.00 0.00 O ATOM 299 CB LYS A 20 26.139 19.010 14.777 1.00 0.00 C ATOM 300 CG LYS A 20 26.747 19.204 13.384 1.00 0.00 C ATOM 301 CD LYS A 20 28.159 19.759 13.490 1.00 0.00 C ATOM 302 CE LYS A 20 28.783 19.766 12.093 1.00 0.00 C ATOM 303 NZ LYS A 20 30.198 20.190 12.109 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.533 20.267 14.962 1.00 0.00 H new ATOM 0 HA LYS A 20 24.606 17.719 13.975 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.189 19.947 15.332 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.725 18.279 15.334 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.763 18.253 12.852 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.126 19.884 12.801 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.140 20.768 13.901 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.756 19.150 14.169 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.711 18.768 11.661 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.214 20.435 11.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.575 20.178 11.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.268 21.153 12.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.749 19.538 12.703 1.00 0.00 H new ATOM 317 N CYS A 21 24.111 16.696 16.190 1.00 0.00 N ATOM 318 CA CYS A 21 23.606 16.063 17.407 1.00 0.00 C ATOM 319 C CYS A 21 24.614 16.101 18.580 1.00 0.00 C ATOM 320 O CYS A 21 25.833 16.152 18.385 1.00 0.00 O ATOM 321 CB CYS A 21 23.124 14.643 17.079 1.00 0.00 C ATOM 322 SG CYS A 21 22.107 13.934 18.397 1.00 0.00 S ATOM 0 H CYS A 21 24.389 16.032 15.468 1.00 0.00 H new ATOM 0 HA CYS A 21 22.756 16.644 17.765 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.550 14.663 16.153 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.987 14.001 16.906 1.00 0.00 H new ATOM 327 N ILE A 22 24.109 16.104 19.815 1.00 0.00 N ATOM 328 CA ILE A 22 24.862 15.925 21.071 1.00 0.00 C ATOM 329 C ILE A 22 24.752 14.461 21.538 1.00 0.00 C ATOM 330 O ILE A 22 25.750 13.824 21.886 1.00 0.00 O ATOM 331 CB ILE A 22 24.342 16.903 22.159 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.385 18.377 21.686 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.153 16.733 23.454 1.00 0.00 C ATOM 334 CD1 ILE A 22 23.815 19.370 22.710 1.00 0.00 C ATOM 0 H ILE A 22 23.112 16.238 19.982 1.00 0.00 H new ATOM 0 HA ILE A 22 25.913 16.153 20.896 1.00 0.00 H new ATOM 0 HB ILE A 22 23.298 16.655 22.351 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.417 18.649 21.465 1.00 0.00 H new ATOM 0 HG13 ILE A 22 23.825 18.467 20.755 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.780 17.424 24.210 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.051 15.710 23.815 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.204 16.945 23.256 1.00 0.00 H new ATOM 0 HD11 ILE A 22 23.878 20.382 22.310 1.00 0.00 H new ATOM 0 HD12 ILE A 22 22.773 19.125 22.913 1.00 0.00 H new ATOM 0 HD13 ILE A 22 24.389 19.309 23.635 1.00 0.00 H new ATOM 346 N GLY A 23 23.537 13.914 21.478 1.00 0.00 N ATOM 347 CA GLY A 23 23.197 12.528 21.810 1.00 0.00 C ATOM 348 C GLY A 23 21.680 12.342 21.890 1.00 0.00 C ATOM 349 O GLY A 23 21.094 11.570 21.126 1.00 0.00 O ATOM 0 H GLY A 23 22.722 14.452 21.182 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.610 11.857 21.057 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.652 12.256 22.763 1.00 0.00 H new ATOM 353 N GLU A 24 21.034 13.134 22.748 1.00 0.00 N ATOM 354 CA GLU A 24 19.564 13.219 22.895 1.00 0.00 C ATOM 355 C GLU A 24 19.020 14.662 22.781 1.00 0.00 C ATOM 356 O GLU A 24 17.838 14.929 23.007 1.00 0.00 O ATOM 357 CB GLU A 24 19.111 12.459 24.150 1.00 0.00 C ATOM 358 CG GLU A 24 19.526 13.108 25.481 1.00 0.00 C ATOM 359 CD GLU A 24 19.579 12.105 26.642 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.946 11.022 26.563 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.272 12.383 27.656 1.00 0.00 O1- ATOM 0 H GLU A 24 21.529 13.758 23.385 1.00 0.00 H new ATOM 0 HA GLU A 24 19.106 12.716 22.044 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.025 12.367 24.130 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.517 11.448 24.112 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.505 13.573 25.364 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.823 13.904 25.726 1.00 0.00 H new ATOM 368 N GLU A 25 19.883 15.581 22.345 1.00 0.00 N ATOM 369 CA GLU A 25 19.603 16.959 21.930 1.00 0.00 C ATOM 370 C GLU A 25 20.394 17.292 20.665 1.00 0.00 C ATOM 371 O GLU A 25 21.486 16.759 20.463 1.00 0.00 O ATOM 372 CB GLU A 25 19.966 17.955 23.046 1.00 0.00 C ATOM 373 CG GLU A 25 18.828 18.176 24.047 1.00 0.00 C ATOM 374 CD GLU A 25 17.538 18.680 23.389 1.00 0.00 C ATOM 375 OE1 GLU A 25 16.433 18.243 23.804 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.615 19.459 22.413 1.00 0.00 O1- ATOM 0 H GLU A 25 20.877 15.364 22.266 1.00 0.00 H new ATOM 0 HA GLU A 25 18.536 17.044 21.726 1.00 0.00 H new ATOM 0 HB2 GLU A 25 20.845 17.591 23.578 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.238 18.910 22.598 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.622 17.240 24.567 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.149 18.895 24.801 1.00 0.00 H new ATOM 383 N CYS A 26 19.861 18.180 19.825 1.00 0.00 N ATOM 384 CA CYS A 26 20.568 18.731 18.665 1.00 0.00 C ATOM 385 C CYS A 26 21.011 20.178 18.925 1.00 0.00 C ATOM 386 O CYS A 26 20.310 20.923 19.620 1.00 0.00 O ATOM 387 CB CYS A 26 19.695 18.599 17.411 1.00 0.00 C ATOM 388 SG CYS A 26 20.537 19.048 15.867 1.00 0.00 S ATOM 0 H CYS A 26 18.914 18.543 19.931 1.00 0.00 H new ATOM 0 HA CYS A 26 21.479 18.157 18.494 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.343 17.570 17.334 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.814 19.230 17.528 1.00 0.00 H new ATOM 393 N LYS A 27 22.151 20.580 18.353 1.00 0.00 N ATOM 394 CA LYS A 27 22.754 21.916 18.470 1.00 0.00 C ATOM 395 C LYS A 27 23.090 22.489 17.093 1.00 0.00 C ATOM 396 O LYS A 27 23.585 21.772 16.221 1.00 0.00 O ATOM 397 CB LYS A 27 23.983 21.837 19.399 1.00 0.00 C ATOM 398 CG LYS A 27 24.835 23.119 19.422 1.00 0.00 C ATOM 399 CD LYS A 27 25.955 23.107 20.477 1.00 0.00 C ATOM 400 CE LYS A 27 25.481 23.100 21.941 1.00 0.00 C ATOM 401 NZ LYS A 27 24.631 24.267 22.263 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.706 19.955 17.768 1.00 0.00 H new ATOM 0 HA LYS A 27 22.038 22.606 18.916 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.646 21.619 20.412 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.610 21.002 19.085 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.279 23.266 18.437 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.183 23.973 19.608 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.579 22.229 20.310 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.587 23.981 20.321 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.924 22.183 22.136 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.348 23.092 22.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.407 24.263 23.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.138 25.143 22.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.749 24.217 21.714 1.00 0.00 H new ATOM 415 N CYS A 28 22.856 23.787 16.915 1.00 0.00 N ATOM 416 CA CYS A 28 23.313 24.529 15.745 1.00 0.00 C ATOM 417 C CYS A 28 24.724 25.113 15.941 1.00 0.00 C ATOM 418 O CYS A 28 25.064 25.547 17.045 1.00 0.00 O ATOM 419 CB CYS A 28 22.337 25.652 15.417 1.00 0.00 C ATOM 420 SG CYS A 28 20.612 25.180 15.129 1.00 0.00 S ATOM 0 H CYS A 28 22.340 24.357 17.585 1.00 0.00 H new ATOM 0 HA CYS A 28 23.356 23.823 14.916 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.360 26.371 16.236 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.700 26.169 14.529 1.00 0.00 H new ATOM 425 N VAL A 29 25.531 25.204 14.875 1.00 0.00 N ATOM 426 CA VAL A 29 26.911 25.739 14.941 1.00 0.00 C ATOM 427 C VAL A 29 27.296 26.597 13.723 1.00 0.00 C ATOM 428 O VAL A 29 26.907 26.266 12.598 1.00 0.00 O ATOM 429 CB VAL A 29 27.981 24.647 15.165 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.769 23.873 16.471 1.00 0.00 C ATOM 431 CG2 VAL A 29 28.096 23.642 14.013 1.00 0.00 C ATOM 0 H VAL A 29 25.252 24.910 13.939 1.00 0.00 H new ATOM 0 HA VAL A 29 26.897 26.386 15.818 1.00 0.00 H new ATOM 0 HB VAL A 29 28.914 25.207 15.220 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.549 23.119 16.578 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.814 24.563 17.314 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.794 23.386 16.451 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.868 22.908 14.246 1.00 0.00 H new ATOM 0 HG22 VAL A 29 27.141 23.134 13.877 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.361 24.168 13.096 1.00 0.00 H new ATOM 441 N PRO A 30 28.083 27.678 13.910 1.00 0.00 N ATOM 442 CA PRO A 30 28.530 28.576 12.842 1.00 0.00 C ATOM 443 C PRO A 30 29.789 28.059 12.121 1.00 0.00 C ATOM 444 O PRO A 30 30.806 28.755 12.014 1.00 0.00 O ATOM 445 CB PRO A 30 28.707 29.925 13.532 1.00 0.00 C ATOM 446 CG PRO A 30 29.222 29.533 14.914 1.00 0.00 C ATOM 447 CD PRO A 30 28.495 28.221 15.203 1.00 0.00 C ATOM 0 HA PRO A 30 27.811 28.650 12.026 1.00 0.00 H new ATOM 0 HB2 PRO A 30 29.416 30.561 13.002 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.768 30.475 13.591 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.304 29.402 14.917 1.00 0.00 H new ATOM 0 HG3 PRO A 30 28.991 30.293 15.660 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.149 27.523 15.726 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.631 28.390 15.845 1.00 0.00 H new ATOM 455 N HIS A 31 29.663 26.843 11.582 1.00 0.00 N ATOM 456 CA HIS A 31 30.607 26.148 10.686 1.00 0.00 C ATOM 457 C HIS A 31 31.994 25.875 11.283 1.00 0.00 C ATOM 458 O HIS A 31 32.036 25.175 12.323 1.00 0.00 O ATOM 459 CB HIS A 31 30.602 26.865 9.322 1.00 0.00 C ATOM 460 CG HIS A 31 29.215 27.043 8.762 1.00 0.00 C ATOM 461 ND1 HIS A 31 28.471 26.036 8.150 1.00 0.00 N ATOM 462 CD2 HIS A 31 28.439 28.154 8.896 1.00 0.00 C ATOM 463 CE1 HIS A 31 27.259 26.573 7.926 1.00 0.00 C ATOM 464 NE2 HIS A 31 27.208 27.838 8.371 1.00 0.00 N ATOM 465 OXT HIS A 31 33.024 26.267 10.682 1.00 0.00 O1- ATOM 0 H HIS A 31 28.839 26.272 11.771 1.00 0.00 H new ATOM 0 HA HIS A 31 30.256 25.127 10.536 1.00 0.00 H new ATOM 0 HB2 HIS A 31 31.074 27.842 9.428 1.00 0.00 H new ATOM 0 HB3 HIS A 31 31.204 26.295 8.615 1.00 0.00 H new ATOM 0 HD2 HIS A 31 28.733 29.098 9.330 1.00 0.00 H new ATOM 0 HE1 HIS A 31 26.438 26.056 7.452 1.00 0.00 H new ATOM 0 HE2 HIS A 31 26.398 28.457 8.327 1.00 0.00 H new