USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 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 Set 1.1: A 20 THR OG1 : rot -60:sc= -1.49! USER MOD Set 1.2: A 29 ASN : amide:sc= -6.14! C(o=-7.6!,f=-25!) USER MOD Set 1.3: A 32 LYS NZ :NH3+ -109:sc= 0.0252! (180deg=-2.13!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -0.317! C(o=0.21!,f=-17!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ 169:sc= 0.524! (180deg=-0.37!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= 1.33! (180deg=0.803!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -152:sc= -0.261! (180deg=-2.02!) USER MOD Single : A 23 ASN : amide:sc= -1.81! C(o=-1.8!,f=-4.2!) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= -0.174! (180deg=-0.763!) USER MOD Single : A 33 LYS NZ :NH3+ -154:sc= -3.66! (180deg=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.552 8.083 -0.768 1.00 0.32 N ATOM 38 CA GLY A 4 4.067 6.987 0.079 1.00 0.33 C ATOM 39 C GLY A 4 3.645 5.787 -0.756 1.00 0.27 C ATOM 40 O GLY A 4 3.937 4.647 -0.406 1.00 0.28 O ATOM 0 HA2 GLY A 4 4.850 6.690 0.776 1.00 0.33 H new ATOM 0 HA3 GLY A 4 3.223 7.332 0.676 1.00 0.33 H new ATOM 44 N CYS A 5 2.960 6.056 -1.864 1.00 0.27 N ATOM 45 CA CYS A 5 2.497 4.992 -2.748 1.00 0.26 C ATOM 46 C CYS A 5 3.647 4.074 -3.167 1.00 0.23 C ATOM 47 O CYS A 5 3.431 2.897 -3.438 1.00 0.28 O ATOM 48 CB CYS A 5 1.842 5.589 -3.996 1.00 0.30 C ATOM 49 SG CYS A 5 0.721 6.936 -3.524 1.00 0.27 S ATOM 0 H CYS A 5 2.714 6.998 -2.170 1.00 0.27 H new ATOM 0 HA CYS A 5 1.766 4.400 -2.197 1.00 0.26 H new ATOM 0 HB2 CYS A 5 2.608 5.963 -4.675 1.00 0.30 H new ATOM 0 HB3 CYS A 5 1.290 4.817 -4.532 1.00 0.30 H new ATOM 54 N ALA A 6 4.860 4.611 -3.201 1.00 0.23 N ATOM 55 CA ALA A 6 6.032 3.817 -3.567 1.00 0.24 C ATOM 56 C ALA A 6 6.568 3.111 -2.324 1.00 0.23 C ATOM 57 O ALA A 6 6.850 1.907 -2.333 1.00 0.26 O ATOM 58 CB ALA A 6 7.112 4.721 -4.167 1.00 0.30 C ATOM 0 H ALA A 6 5.060 5.587 -2.982 1.00 0.23 H new ATOM 0 HA ALA A 6 5.749 3.073 -4.312 1.00 0.24 H new ATOM 0 HB1 ALA A 6 7.981 4.120 -4.436 1.00 0.30 H new ATOM 0 HB2 ALA A 6 6.721 5.213 -5.057 1.00 0.30 H new ATOM 0 HB3 ALA A 6 7.404 5.474 -3.435 1.00 0.30 H new ATOM 64 N GLU A 7 6.668 3.867 -1.243 1.00 0.24 N ATOM 65 CA GLU A 7 7.131 3.304 0.019 1.00 0.26 C ATOM 66 C GLU A 7 6.125 2.265 0.499 1.00 0.26 C ATOM 67 O GLU A 7 6.494 1.235 1.057 1.00 0.31 O ATOM 68 CB GLU A 7 7.283 4.406 1.072 1.00 0.33 C ATOM 69 CG GLU A 7 8.416 5.355 0.668 1.00 0.39 C ATOM 70 CD GLU A 7 7.884 6.444 -0.254 1.00 0.47 C ATOM 71 OE1 GLU A 7 7.171 7.306 0.228 1.00 0.65 O ATOM 72 OE2 GLU A 7 8.195 6.398 -1.431 1.00 0.78 O ATOM 0 H GLU A 7 6.438 4.860 -1.211 1.00 0.24 H new ATOM 0 HA GLU A 7 8.103 2.835 -0.132 1.00 0.26 H new ATOM 0 HB2 GLU A 7 6.349 4.960 1.170 1.00 0.33 H new ATOM 0 HB3 GLU A 7 7.495 3.965 2.046 1.00 0.33 H new ATOM 0 HG2 GLU A 7 8.858 5.805 1.557 1.00 0.39 H new ATOM 0 HG3 GLU A 7 9.206 4.797 0.166 1.00 0.39 H new ATOM 79 N CYS A 8 4.846 2.555 0.270 1.00 0.27 N ATOM 80 CA CYS A 8 3.764 1.661 0.672 1.00 0.29 C ATOM 81 C CYS A 8 4.090 0.205 0.329 1.00 0.31 C ATOM 82 O CYS A 8 4.218 -0.628 1.226 1.00 0.35 O ATOM 83 CB CYS A 8 2.454 2.092 0.012 1.00 0.31 C ATOM 84 SG CYS A 8 1.259 2.474 1.306 1.00 0.40 S ATOM 0 H CYS A 8 4.533 3.407 -0.195 1.00 0.27 H new ATOM 0 HA CYS A 8 3.651 1.727 1.754 1.00 0.29 H new ATOM 0 HB2 CYS A 8 2.618 2.964 -0.621 1.00 0.31 H new ATOM 0 HB3 CYS A 8 2.075 1.298 -0.631 1.00 0.31 H new ATOM 89 N PRO A 9 4.253 -0.119 -0.935 1.00 0.30 N ATOM 90 CA PRO A 9 4.601 -1.504 -1.349 1.00 0.35 C ATOM 91 C PRO A 9 5.901 -1.940 -0.690 1.00 0.32 C ATOM 92 O PRO A 9 6.003 -3.052 -0.167 1.00 0.41 O ATOM 93 CB PRO A 9 4.750 -1.439 -2.875 1.00 0.41 C ATOM 94 CG PRO A 9 4.769 0.011 -3.238 1.00 0.37 C ATOM 95 CD PRO A 9 4.121 0.780 -2.086 1.00 0.30 C ATOM 0 HA PRO A 9 3.844 -2.229 -1.051 1.00 0.35 H new ATOM 0 HB2 PRO A 9 5.668 -1.931 -3.197 1.00 0.41 H new ATOM 0 HB3 PRO A 9 3.924 -1.952 -3.368 1.00 0.41 H new ATOM 0 HG2 PRO A 9 5.791 0.353 -3.400 1.00 0.37 H new ATOM 0 HG3 PRO A 9 4.225 0.181 -4.167 1.00 0.37 H new ATOM 0 HD2 PRO A 9 4.624 1.731 -1.909 1.00 0.30 H new ATOM 0 HD3 PRO A 9 3.076 1.007 -2.297 1.00 0.30 H new ATOM 103 N MET A 10 6.885 -1.041 -0.693 1.00 0.28 N ATOM 104 CA MET A 10 8.169 -1.334 -0.067 1.00 0.31 C ATOM 105 C MET A 10 7.971 -1.610 1.424 1.00 0.29 C ATOM 106 O MET A 10 8.610 -2.491 1.998 1.00 0.40 O ATOM 107 CB MET A 10 9.120 -0.149 -0.260 1.00 0.36 C ATOM 108 CG MET A 10 9.531 -0.045 -1.736 1.00 0.55 C ATOM 109 SD MET A 10 10.100 -1.666 -2.322 1.00 1.69 S ATOM 110 CE MET A 10 11.537 -1.103 -3.273 1.00 2.23 C ATOM 0 H MET A 10 6.818 -0.116 -1.117 1.00 0.28 H new ATOM 0 HA MET A 10 8.602 -2.218 -0.534 1.00 0.31 H new ATOM 0 HB2 MET A 10 8.634 0.774 0.057 1.00 0.36 H new ATOM 0 HB3 MET A 10 10.004 -0.275 0.365 1.00 0.36 H new ATOM 0 HG2 MET A 10 8.687 0.295 -2.336 1.00 0.55 H new ATOM 0 HG3 MET A 10 10.323 0.694 -1.853 1.00 0.55 H new ATOM 0 HE1 MET A 10 12.035 -1.962 -3.722 1.00 2.23 H new ATOM 0 HE2 MET A 10 11.209 -0.422 -4.058 1.00 2.23 H new ATOM 0 HE3 MET A 10 12.232 -0.586 -2.611 1.00 2.23 H new ATOM 120 N HIS A 11 7.069 -0.848 2.041 1.00 0.26 N ATOM 121 CA HIS A 11 6.775 -1.008 3.466 1.00 0.29 C ATOM 122 C HIS A 11 5.750 -2.124 3.696 1.00 0.27 C ATOM 123 O HIS A 11 5.102 -2.177 4.747 1.00 0.31 O ATOM 124 CB HIS A 11 6.246 0.312 4.043 1.00 0.37 C ATOM 125 CG HIS A 11 6.924 0.591 5.355 1.00 0.57 C ATOM 126 ND1 HIS A 11 6.874 -0.300 6.418 1.00 0.75 N ATOM 127 CD2 HIS A 11 7.676 1.652 5.791 1.00 1.01 C ATOM 128 CE1 HIS A 11 7.578 0.237 7.430 1.00 0.99 C ATOM 129 NE2 HIS A 11 8.089 1.427 7.101 1.00 1.18 N ATOM 0 H HIS A 11 6.530 -0.116 1.579 1.00 0.26 H new ATOM 0 HA HIS A 11 7.699 -1.282 3.975 1.00 0.29 H new ATOM 0 HB2 HIS A 11 6.432 1.128 3.344 1.00 0.37 H new ATOM 0 HB3 HIS A 11 5.167 0.253 4.184 1.00 0.37 H new ATOM 0 HD2 HIS A 11 7.912 2.529 5.206 1.00 1.01 H new ATOM 0 HE1 HIS A 11 7.714 -0.236 8.391 1.00 0.99 H new ATOM 0 HE2 HIS A 11 8.659 2.039 7.685 1.00 1.18 H new ATOM 137 N CYS A 12 5.618 -3.025 2.725 1.00 0.24 N ATOM 138 CA CYS A 12 4.679 -4.144 2.850 1.00 0.24 C ATOM 139 C CYS A 12 5.423 -5.390 3.319 1.00 0.24 C ATOM 140 O CYS A 12 6.580 -5.606 2.963 1.00 0.27 O ATOM 141 CB CYS A 12 3.974 -4.422 1.523 1.00 0.27 C ATOM 142 SG CYS A 12 2.216 -4.735 1.835 1.00 0.30 S ATOM 0 H CYS A 12 6.142 -3.006 1.850 1.00 0.24 H new ATOM 0 HA CYS A 12 3.920 -3.876 3.585 1.00 0.24 H new ATOM 0 HB2 CYS A 12 4.090 -3.572 0.851 1.00 0.27 H new ATOM 0 HB3 CYS A 12 4.427 -5.282 1.030 1.00 0.27 H new ATOM 147 N LYS A 13 4.766 -6.179 4.159 1.00 0.26 N ATOM 148 CA LYS A 13 5.389 -7.375 4.726 1.00 0.30 C ATOM 149 C LYS A 13 4.997 -8.659 3.977 1.00 0.31 C ATOM 150 O LYS A 13 3.853 -8.836 3.554 1.00 0.31 O ATOM 151 CB LYS A 13 5.003 -7.485 6.208 1.00 0.37 C ATOM 152 CG LYS A 13 5.859 -6.513 7.040 1.00 0.41 C ATOM 153 CD LYS A 13 5.277 -5.090 6.964 1.00 0.42 C ATOM 154 CE LYS A 13 6.414 -4.066 6.858 1.00 0.50 C ATOM 155 NZ LYS A 13 5.844 -2.684 6.854 1.00 0.43 N ATOM 0 H LYS A 13 3.806 -6.016 4.464 1.00 0.26 H new ATOM 0 HA LYS A 13 6.469 -7.272 4.621 1.00 0.30 H new ATOM 0 HB2 LYS A 13 3.945 -7.255 6.336 1.00 0.37 H new ATOM 0 HB3 LYS A 13 5.152 -8.507 6.558 1.00 0.37 H new ATOM 0 HG2 LYS A 13 5.893 -6.844 8.078 1.00 0.41 H new ATOM 0 HG3 LYS A 13 6.885 -6.514 6.671 1.00 0.41 H new ATOM 0 HD2 LYS A 13 4.616 -5.003 6.101 1.00 0.42 H new ATOM 0 HD3 LYS A 13 4.674 -4.887 7.849 1.00 0.42 H new ATOM 0 HE2 LYS A 13 7.103 -4.184 7.695 1.00 0.50 H new ATOM 0 HE3 LYS A 13 6.987 -4.237 5.947 1.00 0.50 H new ATOM 0 HZ1 LYS A 13 6.611 -1.992 6.970 1.00 0.43 H new ATOM 0 HZ2 LYS A 13 5.356 -2.512 5.952 1.00 0.43 H new ATOM 0 HZ3 LYS A 13 5.167 -2.585 7.638 1.00 0.43 H new ATOM 169 N GLY A 14 5.987 -9.540 3.823 1.00 0.37 N ATOM 170 CA GLY A 14 5.816 -10.821 3.126 1.00 0.41 C ATOM 171 C GLY A 14 4.526 -11.549 3.514 1.00 0.40 C ATOM 172 O GLY A 14 4.115 -11.536 4.674 1.00 0.42 O ATOM 0 H GLY A 14 6.931 -9.388 4.177 1.00 0.37 H new ATOM 0 HA2 GLY A 14 5.817 -10.645 2.050 1.00 0.41 H new ATOM 0 HA3 GLY A 14 6.669 -11.464 3.345 1.00 0.41 H new ATOM 176 N LYS A 15 3.912 -12.190 2.514 1.00 0.41 N ATOM 177 CA LYS A 15 2.669 -12.955 2.692 1.00 0.43 C ATOM 178 C LYS A 15 1.440 -12.074 2.470 1.00 0.38 C ATOM 179 O LYS A 15 0.357 -12.578 2.157 1.00 0.43 O ATOM 180 CB LYS A 15 2.609 -13.590 4.090 1.00 0.50 C ATOM 181 CG LYS A 15 1.737 -14.852 4.053 1.00 0.61 C ATOM 182 CD LYS A 15 0.325 -14.529 4.566 1.00 0.67 C ATOM 183 CE LYS A 15 -0.723 -15.161 3.645 1.00 0.79 C ATOM 184 NZ LYS A 15 -1.247 -14.124 2.708 1.00 0.76 N ATOM 0 H LYS A 15 4.262 -12.194 1.556 1.00 0.41 H new ATOM 0 HA LYS A 15 2.666 -13.749 1.945 1.00 0.43 H new ATOM 0 HB2 LYS A 15 3.614 -13.842 4.428 1.00 0.50 H new ATOM 0 HB3 LYS A 15 2.201 -12.876 4.806 1.00 0.50 H new ATOM 0 HG2 LYS A 15 1.684 -15.238 3.035 1.00 0.61 H new ATOM 0 HG3 LYS A 15 2.186 -15.633 4.667 1.00 0.61 H new ATOM 0 HD2 LYS A 15 0.203 -14.905 5.582 1.00 0.67 H new ATOM 0 HD3 LYS A 15 0.182 -13.449 4.607 1.00 0.67 H new ATOM 0 HE2 LYS A 15 -0.281 -15.984 3.084 1.00 0.79 H new ATOM 0 HE3 LYS A 15 -1.538 -15.579 4.236 1.00 0.79 H new ATOM 0 HZ1 LYS A 15 -1.786 -14.584 1.947 1.00 0.76 H new ATOM 0 HZ2 LYS A 15 -1.869 -13.471 3.226 1.00 0.76 H new ATOM 0 HZ3 LYS A 15 -0.452 -13.594 2.298 1.00 0.76 H new ATOM 198 N MET A 16 1.617 -10.764 2.615 1.00 0.33 N ATOM 199 CA MET A 16 0.524 -9.817 2.409 1.00 0.33 C ATOM 200 C MET A 16 1.054 -8.565 1.713 1.00 0.28 C ATOM 201 O MET A 16 1.624 -7.691 2.365 1.00 0.32 O ATOM 202 CB MET A 16 -0.100 -9.424 3.757 1.00 0.41 C ATOM 203 CG MET A 16 -0.538 -10.675 4.528 1.00 0.49 C ATOM 204 SD MET A 16 -2.047 -11.350 3.784 1.00 1.26 S ATOM 205 CE MET A 16 -3.019 -11.486 5.306 1.00 1.35 C ATOM 0 H MET A 16 2.505 -10.334 2.874 1.00 0.33 H new ATOM 0 HA MET A 16 -0.237 -10.289 1.788 1.00 0.33 H new ATOM 0 HB2 MET A 16 0.621 -8.859 4.348 1.00 0.41 H new ATOM 0 HB3 MET A 16 -0.958 -8.772 3.592 1.00 0.41 H new ATOM 0 HG2 MET A 16 0.255 -11.423 4.509 1.00 0.49 H new ATOM 0 HG3 MET A 16 -0.716 -10.426 5.574 1.00 0.49 H new ATOM 0 HE1 MET A 16 -4.005 -11.889 5.073 1.00 1.35 H new ATOM 0 HE2 MET A 16 -2.511 -12.151 6.004 1.00 1.35 H new ATOM 0 HE3 MET A 16 -3.128 -10.500 5.758 1.00 1.35 H new ATOM 215 N ALA A 17 0.885 -8.472 0.393 1.00 0.27 N ATOM 216 CA ALA A 17 1.389 -7.301 -0.322 1.00 0.28 C ATOM 217 C ALA A 17 0.439 -6.801 -1.406 1.00 0.27 C ATOM 218 O ALA A 17 0.241 -7.438 -2.445 1.00 0.34 O ATOM 219 CB ALA A 17 2.746 -7.608 -0.941 1.00 0.36 C ATOM 0 H ALA A 17 0.418 -9.170 -0.187 1.00 0.27 H new ATOM 0 HA ALA A 17 1.479 -6.506 0.418 1.00 0.28 H new ATOM 0 HB1 ALA A 17 3.112 -6.728 -1.471 1.00 0.36 H new ATOM 0 HB2 ALA A 17 3.452 -7.878 -0.155 1.00 0.36 H new ATOM 0 HB3 ALA A 17 2.647 -8.438 -1.640 1.00 0.36 H new ATOM 225 N LYS A 18 -0.104 -5.631 -1.144 1.00 0.24 N ATOM 226 CA LYS A 18 -1.006 -4.942 -2.062 1.00 0.26 C ATOM 227 C LYS A 18 -1.109 -3.475 -1.650 1.00 0.25 C ATOM 228 O LYS A 18 -1.819 -3.128 -0.698 1.00 0.34 O ATOM 229 CB LYS A 18 -2.399 -5.591 -2.119 1.00 0.30 C ATOM 230 CG LYS A 18 -2.647 -6.505 -0.914 1.00 0.29 C ATOM 231 CD LYS A 18 -3.369 -7.773 -1.395 1.00 0.36 C ATOM 232 CE LYS A 18 -2.347 -8.871 -1.705 1.00 0.40 C ATOM 233 NZ LYS A 18 -1.669 -8.570 -3.001 1.00 0.39 N ATOM 0 H LYS A 18 0.067 -5.119 -0.278 1.00 0.24 H new ATOM 0 HA LYS A 18 -0.591 -5.020 -3.067 1.00 0.26 H new ATOM 0 HB2 LYS A 18 -3.162 -4.813 -2.149 1.00 0.30 H new ATOM 0 HB3 LYS A 18 -2.495 -6.167 -3.039 1.00 0.30 H new ATOM 0 HG2 LYS A 18 -1.702 -6.766 -0.438 1.00 0.29 H new ATOM 0 HG3 LYS A 18 -3.249 -5.989 -0.166 1.00 0.29 H new ATOM 0 HD2 LYS A 18 -4.065 -8.118 -0.630 1.00 0.36 H new ATOM 0 HD3 LYS A 18 -3.958 -7.551 -2.285 1.00 0.36 H new ATOM 0 HE2 LYS A 18 -1.611 -8.934 -0.904 1.00 0.40 H new ATOM 0 HE3 LYS A 18 -2.844 -9.840 -1.759 1.00 0.40 H new ATOM 0 HZ1 LYS A 18 -1.362 -9.458 -3.447 1.00 0.39 H new ATOM 0 HZ2 LYS A 18 -2.331 -8.077 -3.633 1.00 0.39 H new ATOM 0 HZ3 LYS A 18 -0.841 -7.965 -2.827 1.00 0.39 H new ATOM 247 N PRO A 19 -0.385 -2.619 -2.321 1.00 0.23 N ATOM 248 CA PRO A 19 -0.358 -1.164 -2.008 1.00 0.25 C ATOM 249 C PRO A 19 -1.535 -0.405 -2.611 1.00 0.19 C ATOM 250 O PRO A 19 -2.080 -0.787 -3.650 1.00 0.26 O ATOM 251 CB PRO A 19 0.958 -0.712 -2.635 1.00 0.32 C ATOM 252 CG PRO A 19 1.121 -1.590 -3.831 1.00 0.36 C ATOM 253 CD PRO A 19 0.494 -2.939 -3.463 1.00 0.33 C ATOM 0 HA PRO A 19 -0.434 -0.971 -0.938 1.00 0.25 H new ATOM 0 HB2 PRO A 19 0.923 0.340 -2.917 1.00 0.32 H new ATOM 0 HB3 PRO A 19 1.790 -0.829 -1.940 1.00 0.32 H new ATOM 0 HG2 PRO A 19 0.628 -1.157 -4.701 1.00 0.36 H new ATOM 0 HG3 PRO A 19 2.174 -1.707 -4.086 1.00 0.36 H new ATOM 0 HD2 PRO A 19 -0.070 -3.359 -4.296 1.00 0.33 H new ATOM 0 HD3 PRO A 19 1.253 -3.672 -3.190 1.00 0.33 H new ATOM 261 N THR A 20 -1.910 0.680 -1.952 1.00 0.20 N ATOM 262 CA THR A 20 -3.005 1.515 -2.424 1.00 0.17 C ATOM 263 C THR A 20 -2.892 2.908 -1.826 1.00 0.17 C ATOM 264 O THR A 20 -2.506 3.074 -0.661 1.00 0.24 O ATOM 265 CB THR A 20 -4.364 0.918 -2.055 1.00 0.22 C ATOM 266 OG1 THR A 20 -4.269 -0.496 -1.985 1.00 0.29 O ATOM 267 CG2 THR A 20 -5.400 1.299 -3.114 1.00 0.32 C ATOM 0 H THR A 20 -1.473 1.004 -1.089 1.00 0.20 H new ATOM 0 HA THR A 20 -2.935 1.569 -3.510 1.00 0.17 H new ATOM 0 HB THR A 20 -4.669 1.310 -1.085 1.00 0.22 H new ATOM 0 HG1 THR A 20 -3.989 -0.849 -2.855 1.00 0.29 H new ATOM 0 HG21 THR A 20 -6.367 0.872 -2.848 1.00 0.32 H new ATOM 0 HG22 THR A 20 -5.485 2.384 -3.166 1.00 0.32 H new ATOM 0 HG23 THR A 20 -5.088 0.913 -4.084 1.00 0.32 H new ATOM 275 N CYS A 21 -3.223 3.901 -2.631 1.00 0.18 N ATOM 276 CA CYS A 21 -3.164 5.291 -2.199 1.00 0.18 C ATOM 277 C CYS A 21 -4.550 5.925 -2.269 1.00 0.20 C ATOM 278 O CYS A 21 -5.291 5.725 -3.233 1.00 0.25 O ATOM 279 CB CYS A 21 -2.162 6.067 -3.060 1.00 0.20 C ATOM 280 SG CYS A 21 -0.564 6.109 -2.202 1.00 0.22 S ATOM 0 H CYS A 21 -3.537 3.773 -3.593 1.00 0.18 H new ATOM 0 HA CYS A 21 -2.826 5.328 -1.163 1.00 0.18 H new ATOM 0 HB2 CYS A 21 -2.055 5.592 -4.035 1.00 0.20 H new ATOM 0 HB3 CYS A 21 -2.522 7.080 -3.237 1.00 0.20 H new ATOM 285 N GLU A 22 -4.896 6.676 -1.231 1.00 0.22 N ATOM 286 CA GLU A 22 -6.191 7.322 -1.154 1.00 0.25 C ATOM 287 C GLU A 22 -6.036 8.716 -0.561 1.00 0.28 C ATOM 288 O GLU A 22 -5.604 8.876 0.576 1.00 0.35 O ATOM 289 CB GLU A 22 -7.150 6.480 -0.297 1.00 0.29 C ATOM 290 CG GLU A 22 -6.400 5.886 0.905 1.00 0.35 C ATOM 291 CD GLU A 22 -7.184 4.720 1.494 1.00 0.39 C ATOM 292 OE1 GLU A 22 -7.055 3.620 0.977 1.00 0.59 O ATOM 293 OE2 GLU A 22 -7.885 4.937 2.471 1.00 0.57 O ATOM 0 H GLU A 22 -4.291 6.851 -0.429 1.00 0.22 H new ATOM 0 HA GLU A 22 -6.608 7.410 -2.157 1.00 0.25 H new ATOM 0 HB2 GLU A 22 -7.978 7.098 0.050 1.00 0.29 H new ATOM 0 HB3 GLU A 22 -7.580 5.680 -0.899 1.00 0.29 H new ATOM 0 HG2 GLU A 22 -5.411 5.548 0.595 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.251 6.653 1.665 1.00 0.35 H new ATOM 300 N ASN A 23 -6.372 9.706 -1.364 1.00 0.32 N ATOM 301 CA ASN A 23 -6.275 11.117 -0.969 1.00 0.38 C ATOM 302 C ASN A 23 -4.862 11.441 -0.466 1.00 0.35 C ATOM 303 O ASN A 23 -4.664 12.023 0.597 1.00 0.40 O ATOM 304 CB ASN A 23 -7.383 11.459 0.059 1.00 0.46 C ATOM 305 CG ASN A 23 -6.879 11.505 1.503 1.00 0.48 C ATOM 306 OD1 ASN A 23 -7.034 12.521 2.176 1.00 0.63 O ATOM 307 ND2 ASN A 23 -6.301 10.472 2.030 1.00 0.48 N ATOM 0 H ASN A 23 -6.722 9.566 -2.312 1.00 0.32 H new ATOM 0 HA ASN A 23 -6.443 11.753 -1.838 1.00 0.38 H new ATOM 0 HB2 ASN A 23 -7.820 12.424 -0.196 1.00 0.46 H new ATOM 0 HB3 ASN A 23 -8.179 10.719 -0.017 1.00 0.46 H new ATOM 0 HD21 ASN A 23 -5.978 10.506 2.997 1.00 0.48 H new ATOM 0 HD22 ASN A 23 -6.169 9.625 1.478 1.00 0.48 H new ATOM 314 N GLU A 24 -3.882 11.047 -1.279 1.00 0.33 N ATOM 315 CA GLU A 24 -2.463 11.268 -0.986 1.00 0.35 C ATOM 316 C GLU A 24 -1.965 10.367 0.141 1.00 0.34 C ATOM 317 O GLU A 24 -0.771 10.340 0.436 1.00 0.43 O ATOM 318 CB GLU A 24 -2.188 12.743 -0.655 1.00 0.40 C ATOM 319 CG GLU A 24 -2.251 13.577 -1.943 1.00 0.42 C ATOM 320 CD GLU A 24 -1.364 12.960 -3.019 1.00 0.45 C ATOM 321 OE1 GLU A 24 -0.157 13.096 -2.921 1.00 0.70 O ATOM 322 OE2 GLU A 24 -1.903 12.349 -3.930 1.00 0.63 O ATOM 0 H GLU A 24 -4.049 10.564 -2.162 1.00 0.33 H new ATOM 0 HA GLU A 24 -1.909 11.006 -1.888 1.00 0.35 H new ATOM 0 HB2 GLU A 24 -2.921 13.108 0.064 1.00 0.40 H new ATOM 0 HB3 GLU A 24 -1.208 12.846 -0.190 1.00 0.40 H new ATOM 0 HG2 GLU A 24 -3.280 13.632 -2.298 1.00 0.42 H new ATOM 0 HG3 GLU A 24 -1.929 14.598 -1.739 1.00 0.42 H new ATOM 329 N VAL A 25 -2.866 9.605 0.751 1.00 0.31 N ATOM 330 CA VAL A 25 -2.461 8.692 1.815 1.00 0.33 C ATOM 331 C VAL A 25 -2.324 7.278 1.252 1.00 0.28 C ATOM 332 O VAL A 25 -3.249 6.754 0.625 1.00 0.38 O ATOM 333 CB VAL A 25 -3.481 8.714 2.961 1.00 0.40 C ATOM 334 CG1 VAL A 25 -3.135 7.623 3.980 1.00 0.48 C ATOM 335 CG2 VAL A 25 -3.436 10.080 3.659 1.00 0.50 C ATOM 0 H VAL A 25 -3.863 9.599 0.534 1.00 0.31 H new ATOM 0 HA VAL A 25 -1.498 9.014 2.211 1.00 0.33 H new ATOM 0 HB VAL A 25 -4.478 8.537 2.557 1.00 0.40 H new ATOM 0 HG11 VAL A 25 -3.861 7.641 4.793 1.00 0.48 H new ATOM 0 HG12 VAL A 25 -3.160 6.648 3.492 1.00 0.48 H new ATOM 0 HG13 VAL A 25 -2.137 7.803 4.381 1.00 0.48 H new ATOM 0 HG21 VAL A 25 -4.160 10.097 4.473 1.00 0.50 H new ATOM 0 HG22 VAL A 25 -2.437 10.252 4.059 1.00 0.50 H new ATOM 0 HG23 VAL A 25 -3.679 10.864 2.941 1.00 0.50 H new ATOM 345 N CYS A 26 -1.155 6.674 1.458 1.00 0.25 N ATOM 346 CA CYS A 26 -0.890 5.328 0.956 1.00 0.24 C ATOM 347 C CYS A 26 -1.075 4.284 2.051 1.00 0.24 C ATOM 348 O CYS A 26 -0.766 4.534 3.216 1.00 0.31 O ATOM 349 CB CYS A 26 0.542 5.244 0.430 1.00 0.31 C ATOM 350 SG CYS A 26 1.583 4.430 1.661 1.00 0.39 S ATOM 0 H CYS A 26 -0.378 7.095 1.968 1.00 0.25 H new ATOM 0 HA CYS A 26 -1.599 5.125 0.154 1.00 0.24 H new ATOM 0 HB2 CYS A 26 0.565 4.688 -0.507 1.00 0.31 H new ATOM 0 HB3 CYS A 26 0.923 6.243 0.218 1.00 0.31 H new ATOM 355 N LYS A 27 -1.573 3.110 1.670 1.00 0.23 N ATOM 356 CA LYS A 27 -1.780 2.033 2.635 1.00 0.29 C ATOM 357 C LYS A 27 -1.696 0.651 1.971 1.00 0.26 C ATOM 358 O LYS A 27 -2.412 0.373 1.010 1.00 0.38 O ATOM 359 CB LYS A 27 -3.159 2.182 3.288 1.00 0.40 C ATOM 360 CG LYS A 27 -3.253 3.532 4.006 1.00 0.47 C ATOM 361 CD LYS A 27 -4.503 3.561 4.892 1.00 0.55 C ATOM 362 CE LYS A 27 -5.758 3.470 4.020 1.00 0.74 C ATOM 363 NZ LYS A 27 -6.714 4.544 4.418 1.00 0.63 N ATOM 0 H LYS A 27 -1.838 2.882 0.712 1.00 0.23 H new ATOM 0 HA LYS A 27 -0.991 2.107 3.383 1.00 0.29 H new ATOM 0 HB2 LYS A 27 -3.939 2.108 2.531 1.00 0.40 H new ATOM 0 HB3 LYS A 27 -3.325 1.371 3.997 1.00 0.40 H new ATOM 0 HG2 LYS A 27 -2.362 3.695 4.612 1.00 0.47 H new ATOM 0 HG3 LYS A 27 -3.294 4.341 3.276 1.00 0.47 H new ATOM 0 HD2 LYS A 27 -4.479 2.731 5.598 1.00 0.55 H new ATOM 0 HD3 LYS A 27 -4.523 4.479 5.479 1.00 0.55 H new ATOM 0 HE2 LYS A 27 -5.492 3.575 2.968 1.00 0.74 H new ATOM 0 HE3 LYS A 27 -6.224 2.491 4.135 1.00 0.74 H new ATOM 0 HZ1 LYS A 27 -7.460 4.629 3.698 1.00 0.63 H new ATOM 0 HZ2 LYS A 27 -7.143 4.304 5.334 1.00 0.63 H new ATOM 0 HZ3 LYS A 27 -6.206 5.448 4.499 1.00 0.63 H new ATOM 377 N CYS A 28 -0.853 -0.232 2.514 1.00 0.28 N ATOM 378 CA CYS A 28 -0.746 -1.592 1.981 1.00 0.28 C ATOM 379 C CYS A 28 -1.908 -2.403 2.543 1.00 0.29 C ATOM 380 O CYS A 28 -1.819 -2.954 3.640 1.00 0.39 O ATOM 381 CB CYS A 28 0.593 -2.227 2.383 1.00 0.34 C ATOM 382 SG CYS A 28 1.254 -3.174 0.985 1.00 0.37 S ATOM 0 H CYS A 28 -0.245 -0.034 3.309 1.00 0.28 H new ATOM 0 HA CYS A 28 -0.786 -1.573 0.892 1.00 0.28 H new ATOM 0 HB2 CYS A 28 1.301 -1.453 2.679 1.00 0.34 H new ATOM 0 HB3 CYS A 28 0.455 -2.879 3.245 1.00 0.34 H new ATOM 387 N ASN A 29 -3.016 -2.414 1.813 1.00 0.26 N ATOM 388 CA ASN A 29 -4.227 -3.094 2.275 1.00 0.30 C ATOM 389 C ASN A 29 -4.633 -4.262 1.380 1.00 0.30 C ATOM 390 O ASN A 29 -4.600 -4.164 0.153 1.00 0.32 O ATOM 391 CB ASN A 29 -5.370 -2.075 2.314 1.00 0.33 C ATOM 392 CG ASN A 29 -5.276 -1.151 1.104 1.00 0.30 C ATOM 393 OD1 ASN A 29 -5.662 0.017 1.179 1.00 0.40 O ATOM 394 ND2 ASN A 29 -4.794 -1.611 -0.016 1.00 0.28 N ATOM 0 H ASN A 29 -3.105 -1.963 0.902 1.00 0.26 H new ATOM 0 HA ASN A 29 -4.019 -3.505 3.263 1.00 0.30 H new ATOM 0 HB2 ASN A 29 -6.330 -2.591 2.316 1.00 0.33 H new ATOM 0 HB3 ASN A 29 -5.319 -1.492 3.234 1.00 0.33 H new ATOM 0 HD21 ASN A 29 -4.735 -1.004 -0.834 1.00 0.28 H new ATOM 0 HD22 ASN A 29 -4.475 -2.578 -0.075 1.00 0.28 H new ATOM 401 N ILE A 30 -5.063 -5.350 2.012 1.00 0.34 N ATOM 402 CA ILE A 30 -5.525 -6.529 1.282 1.00 0.37 C ATOM 403 C ILE A 30 -6.933 -6.297 0.760 1.00 0.38 C ATOM 404 O ILE A 30 -7.850 -5.976 1.514 1.00 0.49 O ATOM 405 CB ILE A 30 -5.489 -7.788 2.165 1.00 0.45 C ATOM 406 CG1 ILE A 30 -5.376 -7.391 3.636 1.00 0.46 C ATOM 407 CG2 ILE A 30 -4.294 -8.667 1.782 1.00 0.51 C ATOM 408 CD1 ILE A 30 -3.952 -6.901 3.907 1.00 0.46 C ATOM 0 H ILE A 30 -5.102 -5.441 3.027 1.00 0.34 H new ATOM 0 HA ILE A 30 -4.849 -6.691 0.442 1.00 0.37 H new ATOM 0 HB ILE A 30 -6.411 -8.348 2.011 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -6.096 -6.607 3.872 1.00 0.46 H new ATOM 0 HG13 ILE A 30 -5.610 -8.242 4.276 1.00 0.46 H new ATOM 0 HG21 ILE A 30 -4.279 -9.555 2.414 1.00 0.51 H new ATOM 0 HG22 ILE A 30 -4.382 -8.966 0.737 1.00 0.51 H new ATOM 0 HG23 ILE A 30 -3.370 -8.106 1.922 1.00 0.51 H new ATOM 0 HD11 ILE A 30 -3.859 -6.615 4.955 1.00 0.46 H new ATOM 0 HD12 ILE A 30 -3.244 -7.699 3.685 1.00 0.46 H new ATOM 0 HD13 ILE A 30 -3.737 -6.039 3.275 1.00 0.46 H new ATOM 420 N GLY A 31 -7.076 -6.449 -0.544 1.00 0.38 N ATOM 421 CA GLY A 31 -8.362 -6.242 -1.206 1.00 0.42 C ATOM 422 C GLY A 31 -8.342 -4.952 -2.017 1.00 0.37 C ATOM 423 O GLY A 31 -9.141 -4.768 -2.933 1.00 0.47 O ATOM 0 H GLY A 31 -6.318 -6.716 -1.172 1.00 0.38 H new ATOM 0 HA2 GLY A 31 -8.582 -7.086 -1.860 1.00 0.42 H new ATOM 0 HA3 GLY A 31 -9.158 -6.199 -0.463 1.00 0.42 H new ATOM 427 N LYS A 32 -7.414 -4.071 -1.672 1.00 0.29 N ATOM 428 CA LYS A 32 -7.269 -2.796 -2.364 1.00 0.27 C ATOM 429 C LYS A 32 -5.936 -2.761 -3.114 1.00 0.24 C ATOM 430 O LYS A 32 -4.922 -3.257 -2.619 1.00 0.27 O ATOM 431 CB LYS A 32 -7.343 -1.642 -1.355 1.00 0.31 C ATOM 432 CG LYS A 32 -8.794 -1.162 -1.213 1.00 0.45 C ATOM 433 CD LYS A 32 -8.840 0.375 -1.195 1.00 0.47 C ATOM 434 CE LYS A 32 -8.404 0.902 0.178 1.00 0.50 C ATOM 435 NZ LYS A 32 -7.033 1.482 0.077 1.00 0.89 N ATOM 0 H LYS A 32 -6.747 -4.216 -0.914 1.00 0.29 H new ATOM 0 HA LYS A 32 -8.080 -2.684 -3.084 1.00 0.27 H new ATOM 0 HB2 LYS A 32 -6.963 -1.969 -0.387 1.00 0.31 H new ATOM 0 HB3 LYS A 32 -6.709 -0.819 -1.684 1.00 0.31 H new ATOM 0 HG2 LYS A 32 -9.394 -1.542 -2.040 1.00 0.45 H new ATOM 0 HG3 LYS A 32 -9.229 -1.558 -0.295 1.00 0.45 H new ATOM 0 HD2 LYS A 32 -8.186 0.775 -1.970 1.00 0.47 H new ATOM 0 HD3 LYS A 32 -9.850 0.719 -1.421 1.00 0.47 H new ATOM 0 HE2 LYS A 32 -9.106 1.659 0.528 1.00 0.50 H new ATOM 0 HE3 LYS A 32 -8.415 0.094 0.910 1.00 0.50 H new ATOM 0 HZ1 LYS A 32 -6.357 0.861 0.566 1.00 0.89 H new ATOM 0 HZ2 LYS A 32 -6.764 1.566 -0.924 1.00 0.89 H new ATOM 0 HZ3 LYS A 32 -7.021 2.423 0.519 1.00 0.89 H new ATOM 449 N LYS A 33 -5.945 -2.193 -4.314 1.00 0.27 N ATOM 450 CA LYS A 33 -4.731 -2.121 -5.125 1.00 0.30 C ATOM 451 C LYS A 33 -4.590 -0.754 -5.785 1.00 0.28 C ATOM 452 O LYS A 33 -5.555 -0.211 -6.324 1.00 0.37 O ATOM 453 CB LYS A 33 -4.769 -3.207 -6.211 1.00 0.39 C ATOM 454 CG LYS A 33 -3.588 -3.028 -7.184 1.00 0.41 C ATOM 455 CD LYS A 33 -4.088 -3.076 -8.638 1.00 0.51 C ATOM 456 CE LYS A 33 -4.864 -1.796 -8.978 1.00 0.53 C ATOM 457 NZ LYS A 33 -3.928 -0.773 -9.535 1.00 0.59 N ATOM 0 H LYS A 33 -6.771 -1.778 -4.746 1.00 0.27 H new ATOM 0 HA LYS A 33 -3.875 -2.279 -4.469 1.00 0.30 H new ATOM 0 HB2 LYS A 33 -4.724 -4.194 -5.750 1.00 0.39 H new ATOM 0 HB3 LYS A 33 -5.711 -3.153 -6.757 1.00 0.39 H new ATOM 0 HG2 LYS A 33 -3.091 -2.077 -6.994 1.00 0.41 H new ATOM 0 HG3 LYS A 33 -2.849 -3.812 -7.019 1.00 0.41 H new ATOM 0 HD2 LYS A 33 -3.243 -3.188 -9.317 1.00 0.51 H new ATOM 0 HD3 LYS A 33 -4.729 -3.946 -8.781 1.00 0.51 H new ATOM 0 HE2 LYS A 33 -5.649 -2.016 -9.701 1.00 0.53 H new ATOM 0 HE3 LYS A 33 -5.353 -1.407 -8.085 1.00 0.53 H new ATOM 0 HZ1 LYS A 33 -4.308 0.179 -9.358 1.00 0.59 H new ATOM 0 HZ2 LYS A 33 -2.999 -0.866 -9.076 1.00 0.59 H new ATOM 0 HZ3 LYS A 33 -3.824 -0.919 -10.559 1.00 0.59 H new ATOM 471 N ASP A 34 -3.374 -0.224 -5.762 1.00 0.29 N ATOM 472 CA ASP A 34 -3.097 1.059 -6.387 1.00 0.32 C ATOM 473 C ASP A 34 -2.948 0.862 -7.896 1.00 0.42 C ATOM 474 O ASP A 34 -2.116 0.051 -8.296 1.00 0.54 O ATOM 475 CB ASP A 34 -1.805 1.652 -5.803 1.00 0.36 C ATOM 476 CG ASP A 34 -2.044 3.051 -5.240 1.00 0.36 C ATOM 477 OD1 ASP A 34 -3.187 3.386 -4.969 1.00 0.34 O ATOM 478 OD2 ASP A 34 -1.072 3.764 -5.067 1.00 0.68 O ATOM 479 OXT ASP A 34 -3.697 1.483 -8.636 1.00 0.57 O ATOM 0 H ASP A 34 -2.567 -0.663 -5.318 1.00 0.29 H new ATOM 0 HA ASP A 34 -3.920 1.747 -6.192 1.00 0.32 H new ATOM 0 HB2 ASP A 34 -1.426 1.000 -5.016 1.00 0.36 H new ATOM 0 HB3 ASP A 34 -1.039 1.695 -6.577 1.00 0.36 H new