USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 228 hydrogens (19 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD NoAdj-H: A 32 CGU HN2 : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD NoAdj-H: A 32 CGU H : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot 174:sc= 1.31 USER MOD Set 1.2: A 7 SER OG : rot 107:sc= 0.814 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot -46:sc= 0.418 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0.332 X(o=0.33,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.744 K(o=-0.74,f=-1.7) USER MOD Single : A 26 LYS NZ :NH3+ 139:sc= 0.338 (180deg=-0.652) USER MOD Single : A 31 HIS : no HE2:sc= 0.0112 X(o=0.011,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.708 9.722 2.034 1.00 0.00 N ATOM 2 CA ALA A 1 7.639 8.239 2.154 1.00 0.00 C ATOM 3 C ALA A 1 8.823 7.635 1.385 1.00 0.00 C ATOM 4 O ALA A 1 8.900 7.778 0.181 1.00 0.00 O ATOM 5 CB ALA A 1 6.316 7.733 1.560 1.00 0.00 C ATOM 0 H1 ALA A 1 6.912 10.149 2.550 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.604 10.062 2.437 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.655 9.992 1.031 1.00 0.00 H new ATOM 0 HA ALA A 1 7.687 7.944 3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.269 6.648 1.649 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.481 8.178 2.100 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.259 8.013 0.508 1.00 0.00 H new ATOM 13 N CYS A 2 9.695 6.984 2.117 1.00 0.00 N ATOM 14 CA CYS A 2 10.921 6.326 1.552 1.00 0.00 C ATOM 15 C CYS A 2 10.653 5.354 0.375 1.00 0.00 C ATOM 16 O CYS A 2 9.521 5.099 0.014 1.00 0.00 O ATOM 17 CB CYS A 2 11.610 5.566 2.700 1.00 0.00 C ATOM 18 SG CYS A 2 10.607 4.427 3.686 1.00 0.00 S ATOM 0 H CYS A 2 9.603 6.877 3.127 1.00 0.00 H new ATOM 0 HA CYS A 2 11.547 7.114 1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.439 5.000 2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.041 6.303 3.377 1.00 0.00 H new ATOM 23 N SER A 3 11.731 4.845 -0.177 1.00 0.00 N ATOM 24 CA SER A 3 11.658 3.884 -1.331 1.00 0.00 C ATOM 25 C SER A 3 11.798 2.447 -0.818 1.00 0.00 C ATOM 26 O SER A 3 12.156 2.239 0.322 1.00 0.00 O ATOM 27 CB SER A 3 12.797 4.181 -2.321 1.00 0.00 C ATOM 28 OG SER A 3 12.143 4.561 -3.523 1.00 0.00 O ATOM 0 H SER A 3 12.680 5.059 0.130 1.00 0.00 H new ATOM 0 HA SER A 3 10.697 3.999 -1.832 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.443 4.978 -1.953 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.427 3.305 -2.473 1.00 0.00 H new ATOM 0 HG SER A 3 12.808 4.864 -4.176 1.00 0.00 H new ATOM 34 N GLY A 4 11.526 1.508 -1.687 1.00 0.00 N ATOM 35 CA GLY A 4 11.612 0.058 -1.328 1.00 0.00 C ATOM 36 C GLY A 4 12.632 -0.627 -2.236 1.00 0.00 C ATOM 37 O GLY A 4 13.078 -0.034 -3.199 1.00 0.00 O ATOM 0 H GLY A 4 11.242 1.688 -2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.905 -0.053 -0.284 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.636 -0.414 -1.437 1.00 0.00 H new ATOM 41 N ARG A 5 12.966 -1.852 -1.907 1.00 0.00 N ATOM 42 CA ARG A 5 13.955 -2.618 -2.726 1.00 0.00 C ATOM 43 C ARG A 5 13.339 -2.922 -4.103 1.00 0.00 C ATOM 44 O ARG A 5 12.751 -3.962 -4.329 1.00 0.00 O ATOM 45 CB ARG A 5 14.307 -3.923 -1.971 1.00 0.00 C ATOM 46 CG ARG A 5 15.568 -4.571 -2.601 1.00 0.00 C ATOM 47 CD ARG A 5 15.245 -5.958 -3.183 1.00 0.00 C ATOM 48 NE ARG A 5 14.996 -6.907 -2.057 1.00 0.00 N ATOM 49 CZ ARG A 5 14.587 -8.119 -2.316 1.00 0.00 C ATOM 50 NH1 ARG A 5 13.424 -8.286 -2.884 1.00 0.00 N ATOM 51 NH2 ARG A 5 15.361 -9.119 -1.998 1.00 0.00 N ATOM 0 H ARG A 5 12.593 -2.356 -1.102 1.00 0.00 H new ATOM 0 HA ARG A 5 14.867 -2.041 -2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.485 -3.708 -0.917 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.468 -4.618 -2.017 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.958 -3.925 -3.387 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.349 -4.663 -1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.369 -5.901 -3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.073 -6.311 -3.798 1.00 0.00 H new ATOM 0 HE ARG A 5 15.145 -6.610 -1.093 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.850 -7.476 -3.119 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.089 -9.226 -3.093 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.264 -8.945 -1.557 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.063 -10.075 -2.190 1.00 0.00 H new ATOM 65 N GLY A 6 13.514 -1.965 -4.976 1.00 0.00 N ATOM 66 CA GLY A 6 12.991 -2.055 -6.371 1.00 0.00 C ATOM 67 C GLY A 6 12.816 -0.644 -6.959 1.00 0.00 C ATOM 68 O GLY A 6 12.508 -0.504 -8.126 1.00 0.00 O ATOM 0 H GLY A 6 14.013 -1.099 -4.773 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.678 -2.633 -6.989 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.037 -2.582 -6.377 1.00 0.00 H new ATOM 72 N SER A 7 13.013 0.353 -6.129 1.00 0.00 N ATOM 73 CA SER A 7 12.887 1.782 -6.556 1.00 0.00 C ATOM 74 C SER A 7 14.075 2.545 -5.954 1.00 0.00 C ATOM 75 O SER A 7 14.388 2.372 -4.793 1.00 0.00 O ATOM 76 CB SER A 7 11.547 2.368 -6.037 1.00 0.00 C ATOM 77 OG SER A 7 11.422 1.979 -4.674 1.00 0.00 O ATOM 0 H SER A 7 13.262 0.231 -5.148 1.00 0.00 H new ATOM 0 HA SER A 7 12.893 1.868 -7.643 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.539 3.454 -6.130 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.709 1.992 -6.624 1.00 0.00 H new ATOM 0 HG SER A 7 11.571 2.757 -4.097 1.00 0.00 H new ATOM 83 N ARG A 8 14.690 3.362 -6.773 1.00 0.00 N ATOM 84 CA ARG A 8 15.874 4.177 -6.348 1.00 0.00 C ATOM 85 C ARG A 8 15.602 5.251 -5.280 1.00 0.00 C ATOM 86 O ARG A 8 14.676 5.154 -4.499 1.00 0.00 O ATOM 87 CB ARG A 8 16.463 4.820 -7.627 1.00 0.00 C ATOM 88 CG ARG A 8 15.638 6.045 -8.107 1.00 0.00 C ATOM 89 CD ARG A 8 16.570 7.239 -8.389 1.00 0.00 C ATOM 90 NE ARG A 8 16.986 7.193 -9.822 1.00 0.00 N ATOM 91 CZ ARG A 8 16.918 8.275 -10.549 1.00 0.00 C ATOM 92 NH1 ARG A 8 17.824 9.199 -10.389 1.00 0.00 N ATOM 93 NH2 ARG A 8 15.944 8.395 -11.409 1.00 0.00 N ATOM 0 H ARG A 8 14.414 3.502 -7.745 1.00 0.00 H new ATOM 0 HA ARG A 8 16.571 3.500 -5.854 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.490 5.130 -7.435 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.498 4.075 -8.422 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.083 5.787 -9.009 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.905 6.318 -7.348 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.058 8.177 -8.174 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.445 7.197 -7.740 1.00 0.00 H new ATOM 0 HE ARG A 8 17.322 6.321 -10.231 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.569 9.069 -9.705 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.787 10.051 -10.948 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.253 7.651 -11.504 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.874 9.233 -11.986 1.00 0.00 H new ATOM 107 N CYS A 9 16.452 6.248 -5.310 1.00 0.00 N ATOM 108 CA CYS A 9 16.368 7.390 -4.362 1.00 0.00 C ATOM 109 C CYS A 9 16.601 8.765 -5.052 1.00 0.00 C ATOM 110 O CYS A 9 17.411 8.859 -5.955 1.00 0.00 O ATOM 111 CB CYS A 9 17.414 7.193 -3.259 1.00 0.00 C ATOM 112 SG CYS A 9 19.138 7.559 -3.674 1.00 0.00 S ATOM 0 H CYS A 9 17.222 6.314 -5.975 1.00 0.00 H new ATOM 0 HA CYS A 9 15.358 7.405 -3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.132 7.817 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.360 6.157 -2.924 1.00 0.00 H new HETATM 117 N HYP A 10 15.893 9.786 -4.609 1.00 0.00 N HETATM 118 CA HYP A 10 14.809 9.658 -3.606 1.00 0.00 C HETATM 119 C HYP A 10 13.537 9.047 -4.251 1.00 0.00 C HETATM 120 O HYP A 10 13.498 8.891 -5.457 1.00 0.00 O HETATM 121 CB HYP A 10 14.550 11.057 -3.067 1.00 0.00 C HETATM 122 CG HYP A 10 15.331 12.025 -4.016 1.00 0.00 C HETATM 123 CD HYP A 10 16.103 11.185 -5.056 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.332 12.610 -3.196 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.162 11.445 -5.073 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.719 11.345 -6.064 1.00 0.00 H new HETATM 0 HG HYP A 10 14.662 12.737 -4.500 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.868 13.234 -3.729 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.484 11.285 -3.065 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.898 11.151 -2.038 1.00 0.00 H new HETATM 0 HA HYP A 10 15.093 8.986 -2.796 1.00 0.00 H new HETATM 132 N HYP A 11 12.539 8.717 -3.456 1.00 0.00 N HETATM 133 CA HYP A 11 12.540 8.867 -1.970 1.00 0.00 C HETATM 134 C HYP A 11 13.714 8.117 -1.344 1.00 0.00 C HETATM 135 O HYP A 11 14.080 7.071 -1.839 1.00 0.00 O HETATM 136 CB HYP A 11 11.210 8.320 -1.493 1.00 0.00 C HETATM 137 CG HYP A 11 10.559 7.625 -2.718 1.00 0.00 C HETATM 138 CD HYP A 11 11.273 8.136 -3.979 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.231 8.128 -2.743 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.676 8.883 -4.503 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.465 7.329 -4.686 1.00 0.00 H new HETATM 0 HG HYP A 11 10.608 6.537 -2.671 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.849 8.089 -1.841 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.351 7.614 -0.675 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.573 9.120 -1.116 1.00 0.00 H new HETATM 0 HA HYP A 11 12.660 9.909 -1.674 1.00 0.00 H new ATOM 147 N GLN A 12 14.275 8.665 -0.294 1.00 0.00 N ATOM 148 CA GLN A 12 15.429 7.994 0.383 1.00 0.00 C ATOM 149 C GLN A 12 15.022 6.544 0.653 1.00 0.00 C ATOM 150 O GLN A 12 13.950 6.325 1.173 1.00 0.00 O ATOM 151 CB GLN A 12 15.741 8.738 1.709 1.00 0.00 C ATOM 152 CG GLN A 12 14.475 8.871 2.611 1.00 0.00 C ATOM 153 CD GLN A 12 14.336 10.319 3.096 1.00 0.00 C ATOM 154 OE1 GLN A 12 13.725 11.148 2.451 1.00 0.00 O ATOM 155 NE2 GLN A 12 14.886 10.660 4.229 1.00 0.00 N ATOM 0 H GLN A 12 13.984 9.549 0.124 1.00 0.00 H new ATOM 0 HA GLN A 12 16.325 8.015 -0.237 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.519 8.202 2.252 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.134 9.730 1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 12 13.586 8.577 2.052 1.00 0.00 H new ATOM 0 HG3 GLN A 12 14.552 8.197 3.464 1.00 0.00 H new ATOM 0 HE21 GLN A 12 15.400 9.969 4.775 1.00 0.00 H new ATOM 0 HE22 GLN A 12 14.802 11.618 4.569 1.00 0.00 H new ATOM 164 N CYS A 13 15.847 5.589 0.299 1.00 0.00 N ATOM 165 CA CYS A 13 15.450 4.172 0.557 1.00 0.00 C ATOM 166 C CYS A 13 15.170 3.973 2.050 1.00 0.00 C ATOM 167 O CYS A 13 15.895 4.471 2.891 1.00 0.00 O ATOM 168 CB CYS A 13 16.572 3.244 0.114 1.00 0.00 C ATOM 169 SG CYS A 13 17.549 3.704 -1.338 1.00 0.00 S ATOM 0 H CYS A 13 16.755 5.724 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 13 14.546 3.942 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.258 3.130 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.136 2.264 -0.077 1.00 0.00 H new ATOM 174 N CYS A 14 14.116 3.249 2.315 1.00 0.00 N ATOM 175 CA CYS A 14 13.689 2.957 3.714 1.00 0.00 C ATOM 176 C CYS A 14 14.792 2.302 4.556 1.00 0.00 C ATOM 177 O CYS A 14 15.827 1.914 4.048 1.00 0.00 O ATOM 178 CB CYS A 14 12.462 2.034 3.664 1.00 0.00 C ATOM 179 SG CYS A 14 10.982 2.643 2.817 1.00 0.00 S ATOM 0 H CYS A 14 13.517 2.837 1.600 1.00 0.00 H new ATOM 0 HA CYS A 14 13.454 3.906 4.195 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.763 1.102 3.185 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.185 1.790 4.689 1.00 0.00 H new ATOM 184 N MET A 15 14.517 2.208 5.832 1.00 0.00 N ATOM 185 CA MET A 15 15.475 1.599 6.801 1.00 0.00 C ATOM 186 C MET A 15 15.923 0.201 6.344 1.00 0.00 C ATOM 187 O MET A 15 15.108 -0.633 5.998 1.00 0.00 O ATOM 188 CB MET A 15 14.779 1.526 8.177 1.00 0.00 C ATOM 189 CG MET A 15 15.794 1.216 9.301 1.00 0.00 C ATOM 190 SD MET A 15 16.057 2.506 10.545 1.00 0.00 S ATOM 191 CE MET A 15 14.720 2.050 11.677 1.00 0.00 C ATOM 0 H MET A 15 13.647 2.536 6.251 1.00 0.00 H new ATOM 0 HA MET A 15 16.373 2.214 6.863 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.279 2.472 8.385 1.00 0.00 H new ATOM 0 HB3 MET A 15 14.008 0.756 8.157 1.00 0.00 H new ATOM 0 HG2 MET A 15 15.467 0.312 9.814 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.755 0.990 8.838 1.00 0.00 H new ATOM 0 HE1 MET A 15 14.712 2.735 12.525 1.00 0.00 H new ATOM 0 HE2 MET A 15 13.765 2.108 11.154 1.00 0.00 H new ATOM 0 HE3 MET A 15 14.877 1.032 12.034 1.00 0.00 H new ATOM 201 N GLY A 16 17.217 0.006 6.360 1.00 0.00 N ATOM 202 CA GLY A 16 17.824 -1.287 5.951 1.00 0.00 C ATOM 203 C GLY A 16 18.316 -1.227 4.503 1.00 0.00 C ATOM 204 O GLY A 16 19.232 -1.940 4.143 1.00 0.00 O ATOM 0 H GLY A 16 17.893 0.713 6.649 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.656 -1.528 6.612 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.091 -2.087 6.057 1.00 0.00 H new ATOM 208 N LEU A 17 17.701 -0.380 3.713 1.00 0.00 N ATOM 209 CA LEU A 17 18.095 -0.237 2.283 1.00 0.00 C ATOM 210 C LEU A 17 19.202 0.806 2.070 1.00 0.00 C ATOM 211 O LEU A 17 19.532 1.590 2.938 1.00 0.00 O ATOM 212 CB LEU A 17 16.898 0.208 1.411 1.00 0.00 C ATOM 213 CG LEU A 17 15.686 -0.756 1.402 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.687 -0.272 0.341 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.071 -2.218 1.090 1.00 0.00 C ATOM 0 H LEU A 17 16.933 0.224 4.006 1.00 0.00 H new ATOM 0 HA LEU A 17 18.455 -1.224 1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.561 1.185 1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.245 0.337 0.386 1.00 0.00 H new ATOM 0 HG LEU A 17 15.256 -0.745 2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.826 -0.940 0.321 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.357 0.738 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.168 -0.270 -0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.176 -2.840 1.099 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.538 -2.269 0.107 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.771 -2.579 1.844 1.00 0.00 H new ATOM 227 N ARG A 18 19.724 0.742 0.874 1.00 0.00 N ATOM 228 CA ARG A 18 20.808 1.633 0.385 1.00 0.00 C ATOM 229 C ARG A 18 20.514 1.883 -1.093 1.00 0.00 C ATOM 230 O ARG A 18 20.031 1.009 -1.784 1.00 0.00 O ATOM 231 CB ARG A 18 22.165 0.941 0.534 1.00 0.00 C ATOM 232 CG ARG A 18 22.007 -0.583 0.436 1.00 0.00 C ATOM 233 CD ARG A 18 23.367 -1.254 0.221 1.00 0.00 C ATOM 234 NE ARG A 18 23.849 -0.888 -1.141 1.00 0.00 N ATOM 235 CZ ARG A 18 25.126 -0.920 -1.408 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.743 -2.070 -1.412 1.00 0.00 N ATOM 237 NH2 ARG A 18 25.741 0.202 -1.663 1.00 0.00 N ATOM 0 H ARG A 18 19.419 0.063 0.177 1.00 0.00 H new ATOM 0 HA ARG A 18 20.845 2.563 0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.846 1.292 -0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.611 1.205 1.493 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.547 -0.966 1.347 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.338 -0.832 -0.388 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.078 -0.925 0.978 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.278 -2.336 0.316 1.00 0.00 H new ATOM 0 HE ARG A 18 23.182 -0.613 -1.863 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.227 -2.926 -1.208 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.741 -2.113 -1.619 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.224 1.081 -1.651 1.00 0.00 H new ATOM 0 HH22 ARG A 18 26.739 0.200 -1.874 1.00 0.00 H new ATOM 251 N CYS A 19 20.824 3.075 -1.514 1.00 0.00 N ATOM 252 CA CYS A 19 20.593 3.488 -2.936 1.00 0.00 C ATOM 253 C CYS A 19 21.616 2.869 -3.912 1.00 0.00 C ATOM 254 O CYS A 19 22.725 3.355 -4.032 1.00 0.00 O ATOM 255 CB CYS A 19 20.655 5.030 -3.002 1.00 0.00 C ATOM 256 SG CYS A 19 19.908 5.851 -4.432 1.00 0.00 S ATOM 0 H CYS A 19 21.236 3.799 -0.925 1.00 0.00 H new ATOM 0 HA CYS A 19 19.615 3.121 -3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.177 5.422 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.704 5.324 -2.958 1.00 0.00 H new ATOM 261 N GLY A 20 21.217 1.812 -4.581 1.00 0.00 N ATOM 262 CA GLY A 20 22.130 1.138 -5.556 1.00 0.00 C ATOM 263 C GLY A 20 22.136 1.904 -6.877 1.00 0.00 C ATOM 264 O GLY A 20 21.126 1.948 -7.551 1.00 0.00 O ATOM 0 H GLY A 20 20.294 1.387 -4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.140 1.090 -5.149 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.804 0.111 -5.722 1.00 0.00 H new ATOM 268 N ARG A 21 23.264 2.480 -7.208 1.00 0.00 N ATOM 269 CA ARG A 21 23.373 3.252 -8.478 1.00 0.00 C ATOM 270 C ARG A 21 23.246 2.323 -9.696 1.00 0.00 C ATOM 271 O ARG A 21 23.716 1.202 -9.684 1.00 0.00 O ATOM 272 CB ARG A 21 24.732 3.978 -8.509 1.00 0.00 C ATOM 273 CG ARG A 21 24.678 5.099 -9.571 1.00 0.00 C ATOM 274 CD ARG A 21 26.031 5.823 -9.630 1.00 0.00 C ATOM 275 NE ARG A 21 25.900 6.962 -10.587 1.00 0.00 N ATOM 276 CZ ARG A 21 26.261 6.815 -11.833 1.00 0.00 C ATOM 277 NH1 ARG A 21 25.419 6.292 -12.682 1.00 0.00 N ATOM 278 NH2 ARG A 21 27.457 7.197 -12.188 1.00 0.00 N ATOM 0 H ARG A 21 24.117 2.447 -6.649 1.00 0.00 H new ATOM 0 HA ARG A 21 22.562 3.979 -8.522 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.957 4.398 -7.529 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.530 3.274 -8.745 1.00 0.00 H new ATOM 0 HG2 ARG A 21 24.438 4.677 -10.547 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.886 5.807 -9.326 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.313 6.186 -8.642 1.00 0.00 H new ATOM 0 HD3 ARG A 21 26.816 5.140 -9.955 1.00 0.00 H new ATOM 0 HE ARG A 21 25.528 7.856 -10.267 1.00 0.00 H new ATOM 0 HH11 ARG A 21 24.492 6.004 -12.369 1.00 0.00 H new ATOM 0 HH12 ARG A 21 25.688 6.171 -13.658 1.00 0.00 H new ATOM 0 HH21 ARG A 21 28.089 7.601 -11.497 1.00 0.00 H new ATOM 0 HH22 ARG A 21 27.760 7.091 -13.156 1.00 0.00 H new ATOM 292 N GLY A 22 22.607 2.843 -10.711 1.00 0.00 N ATOM 293 CA GLY A 22 22.390 2.084 -11.977 1.00 0.00 C ATOM 294 C GLY A 22 21.696 3.001 -12.987 1.00 0.00 C ATOM 295 O GLY A 22 21.857 4.205 -12.943 1.00 0.00 O ATOM 0 H GLY A 22 22.217 3.786 -10.714 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.342 1.735 -12.376 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.780 1.200 -11.788 1.00 0.00 H new ATOM 299 N ASN A 23 20.947 2.405 -13.878 1.00 0.00 N ATOM 300 CA ASN A 23 20.217 3.201 -14.911 1.00 0.00 C ATOM 301 C ASN A 23 19.066 2.344 -15.489 1.00 0.00 C ATOM 302 O ASN A 23 19.310 1.512 -16.342 1.00 0.00 O ATOM 303 CB ASN A 23 21.218 3.613 -16.037 1.00 0.00 C ATOM 304 CG ASN A 23 21.102 5.122 -16.307 1.00 0.00 C ATOM 305 OD1 ASN A 23 20.788 5.550 -17.401 1.00 0.00 O ATOM 306 ND2 ASN A 23 21.346 5.959 -15.335 1.00 0.00 N ATOM 0 H ASN A 23 20.809 1.396 -13.935 1.00 0.00 H new ATOM 0 HA ASN A 23 19.794 4.103 -14.469 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.237 3.364 -15.740 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.006 3.053 -16.948 1.00 0.00 H new ATOM 0 HD21 ASN A 23 21.273 6.963 -15.496 1.00 0.00 H new ATOM 0 HD22 ASN A 23 21.610 5.608 -14.414 1.00 0.00 H new ATOM 313 N PRO A 24 17.849 2.545 -15.024 1.00 0.00 N ATOM 314 CA PRO A 24 17.496 3.425 -13.877 1.00 0.00 C ATOM 315 C PRO A 24 17.995 2.834 -12.549 1.00 0.00 C ATOM 316 O PRO A 24 17.884 1.643 -12.335 1.00 0.00 O ATOM 317 CB PRO A 24 15.976 3.556 -13.903 1.00 0.00 C ATOM 318 CG PRO A 24 15.448 2.465 -14.878 1.00 0.00 C ATOM 319 CD PRO A 24 16.664 1.884 -15.631 1.00 0.00 C ATOM 0 HA PRO A 24 17.973 4.402 -13.961 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.559 3.418 -12.906 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.679 4.550 -14.238 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.927 1.681 -14.329 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.732 2.893 -15.580 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.716 0.801 -15.519 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.602 2.091 -16.699 1.00 0.00 H new ATOM 327 N GLN A 25 18.526 3.689 -11.708 1.00 0.00 N ATOM 328 CA GLN A 25 19.053 3.256 -10.366 1.00 0.00 C ATOM 329 C GLN A 25 17.958 2.489 -9.592 1.00 0.00 C ATOM 330 O GLN A 25 16.805 2.521 -9.976 1.00 0.00 O ATOM 331 CB GLN A 25 19.466 4.494 -9.544 1.00 0.00 C ATOM 332 CG GLN A 25 20.455 5.393 -10.323 1.00 0.00 C ATOM 333 CD GLN A 25 20.141 6.873 -10.067 1.00 0.00 C ATOM 334 OE1 GLN A 25 19.821 7.282 -8.968 1.00 0.00 O ATOM 335 NE2 GLN A 25 20.226 7.708 -11.065 1.00 0.00 N ATOM 0 H GLN A 25 18.620 4.687 -11.895 1.00 0.00 H new ATOM 0 HA GLN A 25 19.916 2.608 -10.521 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.578 5.070 -9.283 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.925 4.174 -8.609 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.477 5.172 -10.016 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.389 5.179 -11.390 1.00 0.00 H new ATOM 0 HE21 GLN A 25 20.494 7.372 -11.990 1.00 0.00 H new ATOM 0 HE22 GLN A 25 20.025 8.697 -10.921 1.00 0.00 H new ATOM 344 N LYS A 26 18.344 1.820 -8.532 1.00 0.00 N ATOM 345 CA LYS A 26 17.356 1.042 -7.708 1.00 0.00 C ATOM 346 C LYS A 26 17.902 0.746 -6.301 1.00 0.00 C ATOM 347 O LYS A 26 19.052 0.370 -6.173 1.00 0.00 O ATOM 348 CB LYS A 26 17.037 -0.292 -8.438 1.00 0.00 C ATOM 349 CG LYS A 26 15.618 -0.236 -9.030 1.00 0.00 C ATOM 350 CD LYS A 26 15.337 -1.510 -9.867 1.00 0.00 C ATOM 351 CE LYS A 26 15.581 -1.223 -11.369 1.00 0.00 C ATOM 352 NZ LYS A 26 17.043 -1.228 -11.666 1.00 0.00 N ATOM 0 H LYS A 26 19.307 1.777 -8.198 1.00 0.00 H new ATOM 0 HA LYS A 26 16.452 1.640 -7.593 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.765 -0.467 -9.230 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.118 -1.127 -7.742 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.885 -0.150 -8.228 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.512 0.650 -9.656 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.982 -2.323 -9.534 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.308 -1.836 -9.713 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.077 -1.975 -11.976 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.152 -0.257 -11.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 17.212 -1.712 -12.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.388 -0.249 -11.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 17.550 -1.726 -10.907 1.00 0.00 H new ATOM 366 N CYS A 27 17.092 0.919 -5.278 1.00 0.00 N ATOM 367 CA CYS A 27 17.589 0.631 -3.903 1.00 0.00 C ATOM 368 C CYS A 27 17.612 -0.882 -3.670 1.00 0.00 C ATOM 369 O CYS A 27 16.802 -1.613 -4.208 1.00 0.00 O ATOM 370 CB CYS A 27 16.679 1.247 -2.824 1.00 0.00 C ATOM 371 SG CYS A 27 16.383 3.032 -2.843 1.00 0.00 S ATOM 0 H CYS A 27 16.126 1.242 -5.339 1.00 0.00 H new ATOM 0 HA CYS A 27 18.586 1.064 -3.826 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.710 0.752 -2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.103 0.994 -1.852 1.00 0.00 H new ATOM 376 N ILE A 28 18.558 -1.287 -2.868 1.00 0.00 N ATOM 377 CA ILE A 28 18.741 -2.719 -2.508 1.00 0.00 C ATOM 378 C ILE A 28 18.935 -2.689 -0.993 1.00 0.00 C ATOM 379 O ILE A 28 18.734 -1.658 -0.384 1.00 0.00 O ATOM 380 CB ILE A 28 19.995 -3.294 -3.200 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.253 -2.463 -2.816 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.792 -3.393 -4.735 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.455 -1.218 -3.669 1.00 0.00 C ATOM 0 H ILE A 28 19.235 -0.660 -2.433 1.00 0.00 H new ATOM 0 HA ILE A 28 17.903 -3.344 -2.817 1.00 0.00 H new ATOM 0 HB ILE A 28 20.158 -4.312 -2.845 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.175 -2.166 -1.770 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.135 -3.097 -2.902 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.692 -3.801 -5.195 1.00 0.00 H new ATOM 0 HG22 ILE A 28 18.946 -4.047 -4.949 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.595 -2.401 -5.141 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.352 -0.693 -3.340 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.567 -1.507 -4.714 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.591 -0.561 -3.565 1.00 0.00 H new ATOM 395 N GLY A 29 19.327 -3.795 -0.426 1.00 0.00 N ATOM 396 CA GLY A 29 19.537 -3.859 1.043 1.00 0.00 C ATOM 397 C GLY A 29 21.021 -3.906 1.416 1.00 0.00 C ATOM 398 O GLY A 29 21.819 -4.546 0.757 1.00 0.00 O ATOM 0 H GLY A 29 19.512 -4.665 -0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.074 -2.991 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.036 -4.742 1.441 1.00 0.00 H new ATOM 402 N ALA A 30 21.323 -3.211 2.485 1.00 0.00 N ATOM 403 CA ALA A 30 22.721 -3.131 3.012 1.00 0.00 C ATOM 404 C ALA A 30 22.919 -4.314 3.966 1.00 0.00 C ATOM 405 O ALA A 30 23.893 -5.037 3.887 1.00 0.00 O ATOM 406 CB ALA A 30 22.901 -1.797 3.761 1.00 0.00 C ATOM 0 H ALA A 30 20.641 -2.682 3.028 1.00 0.00 H new ATOM 0 HA ALA A 30 23.454 -3.174 2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.918 -1.731 4.148 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.719 -0.968 3.077 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.194 -1.746 4.589 1.00 0.00 H new ATOM 412 N HIS A 31 21.950 -4.452 4.838 1.00 0.00 N ATOM 413 CA HIS A 31 21.950 -5.548 5.859 1.00 0.00 C ATOM 414 C HIS A 31 21.143 -6.717 5.267 1.00 0.00 C ATOM 415 O HIS A 31 20.342 -7.353 5.924 1.00 0.00 O ATOM 416 CB HIS A 31 21.300 -4.997 7.148 1.00 0.00 C ATOM 417 CG HIS A 31 21.884 -5.724 8.365 1.00 0.00 C ATOM 418 ND1 HIS A 31 21.655 -6.960 8.670 1.00 0.00 N ATOM 419 CD2 HIS A 31 22.733 -5.277 9.363 1.00 0.00 C ATOM 420 CE1 HIS A 31 22.297 -7.268 9.752 1.00 0.00 C ATOM 421 NE2 HIS A 31 22.980 -6.251 10.217 1.00 0.00 N ATOM 0 H HIS A 31 21.139 -3.835 4.886 1.00 0.00 H new ATOM 0 HA HIS A 31 22.953 -5.897 6.105 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.481 -3.925 7.230 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.220 -5.136 7.112 1.00 0.00 H new ATOM 0 HD1 HIS A 31 21.059 -7.596 8.139 1.00 0.00 H new ATOM 0 HD2 HIS A 31 23.134 -4.277 9.432 1.00 0.00 H new ATOM 0 HE1 HIS A 31 22.272 -8.244 10.214 1.00 0.00 H new HETATM 429 N CGU A 32 21.418 -6.945 4.009 1.00 0.00 N HETATM 430 CA CGU A 32 20.775 -8.012 3.206 1.00 0.00 C HETATM 431 C CGU A 32 21.838 -9.077 2.930 1.00 0.00 C HETATM 432 O CGU A 32 22.590 -9.471 3.800 1.00 0.00 O HETATM 433 CB CGU A 32 20.251 -7.290 1.938 1.00 0.00 C HETATM 434 CG CGU A 32 19.038 -8.019 1.273 1.00 0.00 C HETATM 435 CD1 CGU A 32 17.810 -7.787 2.172 1.00 0.00 C HETATM 436 CD2 CGU A 32 18.890 -7.617 -0.221 1.00 0.00 C HETATM 437 OE11 CGU A 32 17.578 -8.629 3.024 1.00 0.00 O HETATM 438 OE21 CGU A 32 18.038 -8.247 -0.823 1.00 0.00 O HETATM 0 HG CGU A 32 19.182 -9.098 1.214 1.00 0.00 H new HETATM 0 HB3 CGU A 32 19.957 -6.274 2.201 1.00 0.00 H new HETATM 0 HB2 CGU A 32 21.061 -7.209 1.213 1.00 0.00 H new HETATM 0 HA CGU A 32 19.943 -8.527 3.686 1.00 0.00 H new ATOM 444 N ASP A 33 21.837 -9.492 1.701 1.00 0.00 N ATOM 445 CA ASP A 33 22.780 -10.522 1.185 1.00 0.00 C ATOM 446 C ASP A 33 23.172 -10.084 -0.232 1.00 0.00 C ATOM 447 O ASP A 33 23.384 -10.890 -1.119 1.00 0.00 O ATOM 448 CB ASP A 33 22.052 -11.888 1.190 1.00 0.00 C ATOM 449 CG ASP A 33 23.086 -13.024 1.267 1.00 0.00 C ATOM 450 OD1 ASP A 33 23.530 -13.284 2.375 1.00 0.00 O ATOM 451 OD2 ASP A 33 23.375 -13.570 0.215 1.00 0.00 O ATOM 0 H ASP A 33 21.188 -9.142 0.996 1.00 0.00 H new ATOM 0 HA ASP A 33 23.679 -10.623 1.793 1.00 0.00 H new ATOM 0 HB2 ASP A 33 21.370 -11.945 2.039 1.00 0.00 H new ATOM 0 HB3 ASP A 33 21.448 -11.993 0.289 1.00 0.00 H new ATOM 456 N VAL A 34 23.251 -8.783 -0.370 1.00 0.00 N ATOM 457 CA VAL A 34 23.613 -8.134 -1.664 1.00 0.00 C ATOM 458 C VAL A 34 24.647 -7.023 -1.380 1.00 0.00 C ATOM 459 O VAL A 34 25.757 -7.190 -1.858 1.00 0.00 O ATOM 460 CB VAL A 34 22.318 -7.546 -2.298 1.00 0.00 C ATOM 461 CG1 VAL A 34 22.642 -6.909 -3.664 1.00 0.00 C ATOM 462 CG2 VAL A 34 21.271 -8.667 -2.497 1.00 0.00 C ATOM 463 OXT VAL A 34 24.279 -6.072 -0.705 1.00 0.00 O ATOM 0 H VAL A 34 23.073 -8.125 0.389 1.00 0.00 H new ATOM 0 HA VAL A 34 24.050 -8.850 -2.360 1.00 0.00 H new ATOM 0 HB VAL A 34 21.916 -6.786 -1.628 1.00 0.00 H new ATOM 0 HG11 VAL A 34 21.731 -6.500 -4.100 1.00 0.00 H new ATOM 0 HG12 VAL A 34 23.370 -6.109 -3.529 1.00 0.00 H new ATOM 0 HG13 VAL A 34 23.055 -7.667 -4.330 1.00 0.00 H new ATOM 0 HG21 VAL A 34 20.368 -8.247 -2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 34 21.678 -9.432 -3.158 1.00 0.00 H new ATOM 0 HG23 VAL A 34 21.028 -9.113 -1.533 1.00 0.00 H new TER 473 VAL A 34