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 -34:sc= -0.261! USER MOD Set 1.2: A 29 ASN : amide:sc= -2.78 K(o=-4.3,f=-13!) USER MOD Set 1.3: A 32 LYS NZ :NH3+ -155:sc= -1.22! (180deg=-0.371!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= 0.696 K(o=1.2,f=-15!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ 170:sc= 0.465! (180deg=-1.04!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 156:sc= -0.0437 (180deg=-0.268) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -160:sc=-0.00969 (180deg=-0.163) USER MOD Single : A 23 ASN : amide:sc= -3.99! C(o=-4!,f=-3.6!) USER MOD Single : A 27 LYS NZ :NH3+ -146:sc= 0.238! (180deg=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 154:sc= -0.595 (180deg=-2.79!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 3.798 7.578 -2.034 1.00 0.27 N ATOM 38 CA GLY A 4 3.810 6.712 -0.858 1.00 0.25 C ATOM 39 C GLY A 4 3.330 5.320 -1.234 1.00 0.19 C ATOM 40 O GLY A 4 3.860 4.321 -0.761 1.00 0.23 O ATOM 0 HA2 GLY A 4 4.817 6.659 -0.445 1.00 0.25 H new ATOM 0 HA3 GLY A 4 3.169 7.130 -0.082 1.00 0.25 H new ATOM 44 N CYS A 5 2.327 5.271 -2.108 1.00 0.18 N ATOM 45 CA CYS A 5 1.777 4.001 -2.565 1.00 0.17 C ATOM 46 C CYS A 5 2.852 3.136 -3.220 1.00 0.17 C ATOM 47 O CYS A 5 2.649 1.942 -3.424 1.00 0.26 O ATOM 48 CB CYS A 5 0.622 4.241 -3.539 1.00 0.19 C ATOM 49 SG CYS A 5 -0.908 3.608 -2.805 1.00 0.18 S ATOM 0 H CYS A 5 1.881 6.095 -2.512 1.00 0.18 H new ATOM 0 HA CYS A 5 1.399 3.466 -1.694 1.00 0.17 H new ATOM 0 HB2 CYS A 5 0.525 5.305 -3.753 1.00 0.19 H new ATOM 0 HB3 CYS A 5 0.819 3.742 -4.488 1.00 0.19 H new ATOM 54 N ALA A 6 4.002 3.735 -3.515 1.00 0.17 N ATOM 55 CA ALA A 6 5.117 3.000 -4.101 1.00 0.21 C ATOM 56 C ALA A 6 6.049 2.570 -2.971 1.00 0.19 C ATOM 57 O ALA A 6 6.499 1.422 -2.904 1.00 0.24 O ATOM 58 CB ALA A 6 5.861 3.880 -5.110 1.00 0.29 C ATOM 0 H ALA A 6 4.186 4.726 -3.358 1.00 0.17 H new ATOM 0 HA ALA A 6 4.751 2.122 -4.634 1.00 0.21 H new ATOM 0 HB1 ALA A 6 6.691 3.319 -5.540 1.00 0.29 H new ATOM 0 HB2 ALA A 6 5.177 4.182 -5.904 1.00 0.29 H new ATOM 0 HB3 ALA A 6 6.245 4.767 -4.606 1.00 0.29 H new ATOM 64 N GLU A 7 6.289 3.496 -2.051 1.00 0.19 N ATOM 65 CA GLU A 7 7.121 3.204 -0.888 1.00 0.23 C ATOM 66 C GLU A 7 6.364 2.254 0.045 1.00 0.25 C ATOM 67 O GLU A 7 6.942 1.337 0.634 1.00 0.33 O ATOM 68 CB GLU A 7 7.463 4.501 -0.141 1.00 0.29 C ATOM 69 CG GLU A 7 8.391 5.367 -1.001 1.00 0.34 C ATOM 70 CD GLU A 7 7.586 6.147 -2.033 1.00 0.71 C ATOM 71 OE1 GLU A 7 6.871 7.054 -1.641 1.00 1.13 O ATOM 72 OE2 GLU A 7 7.697 5.824 -3.202 1.00 1.55 O ATOM 0 H GLU A 7 5.924 4.448 -2.085 1.00 0.19 H new ATOM 0 HA GLU A 7 8.049 2.736 -1.217 1.00 0.23 H new ATOM 0 HB2 GLU A 7 6.550 5.050 0.091 1.00 0.29 H new ATOM 0 HB3 GLU A 7 7.945 4.268 0.809 1.00 0.29 H new ATOM 0 HG2 GLU A 7 8.946 6.058 -0.366 1.00 0.34 H new ATOM 0 HG3 GLU A 7 9.124 4.737 -1.504 1.00 0.34 H new ATOM 79 N CYS A 8 5.058 2.483 0.158 1.00 0.23 N ATOM 80 CA CYS A 8 4.201 1.655 1.003 1.00 0.28 C ATOM 81 C CYS A 8 4.471 0.170 0.759 1.00 0.30 C ATOM 82 O CYS A 8 4.855 -0.551 1.679 1.00 0.36 O ATOM 83 CB CYS A 8 2.727 1.970 0.738 1.00 0.28 C ATOM 84 SG CYS A 8 1.982 2.633 2.247 1.00 0.41 S ATOM 0 H CYS A 8 4.569 3.236 -0.326 1.00 0.23 H new ATOM 0 HA CYS A 8 4.429 1.882 2.044 1.00 0.28 H new ATOM 0 HB2 CYS A 8 2.637 2.692 -0.074 1.00 0.28 H new ATOM 0 HB3 CYS A 8 2.201 1.069 0.424 1.00 0.28 H new ATOM 89 N PRO A 9 4.300 -0.298 -0.457 1.00 0.28 N ATOM 90 CA PRO A 9 4.560 -1.724 -0.796 1.00 0.33 C ATOM 91 C PRO A 9 6.014 -2.078 -0.507 1.00 0.32 C ATOM 92 O PRO A 9 6.309 -3.142 0.041 1.00 0.37 O ATOM 93 CB PRO A 9 4.231 -1.833 -2.292 1.00 0.38 C ATOM 94 CG PRO A 9 4.214 -0.434 -2.806 1.00 0.32 C ATOM 95 CD PRO A 9 3.845 0.463 -1.627 1.00 0.26 C ATOM 0 HA PRO A 9 3.961 -2.418 -0.206 1.00 0.33 H new ATOM 0 HB2 PRO A 9 4.977 -2.432 -2.814 1.00 0.38 H new ATOM 0 HB3 PRO A 9 3.267 -2.318 -2.446 1.00 0.38 H new ATOM 0 HG2 PRO A 9 5.188 -0.159 -3.211 1.00 0.32 H new ATOM 0 HG3 PRO A 9 3.491 -0.328 -3.614 1.00 0.32 H new ATOM 0 HD2 PRO A 9 4.339 1.433 -1.691 1.00 0.26 H new ATOM 0 HD3 PRO A 9 2.772 0.654 -1.589 1.00 0.26 H new ATOM 103 N MET A 10 6.921 -1.158 -0.844 1.00 0.31 N ATOM 104 CA MET A 10 8.336 -1.375 -0.577 1.00 0.33 C ATOM 105 C MET A 10 8.539 -1.650 0.913 1.00 0.31 C ATOM 106 O MET A 10 9.321 -2.520 1.297 1.00 0.35 O ATOM 107 CB MET A 10 9.139 -0.144 -1.001 1.00 0.39 C ATOM 108 CG MET A 10 9.224 -0.089 -2.528 1.00 0.60 C ATOM 109 SD MET A 10 10.936 -0.367 -3.043 1.00 1.24 S ATOM 110 CE MET A 10 10.841 0.496 -4.631 1.00 1.92 C ATOM 0 H MET A 10 6.701 -0.270 -1.295 1.00 0.31 H new ATOM 0 HA MET A 10 8.685 -2.235 -1.148 1.00 0.33 H new ATOM 0 HB2 MET A 10 8.665 0.761 -0.620 1.00 0.39 H new ATOM 0 HB3 MET A 10 10.140 -0.185 -0.572 1.00 0.39 H new ATOM 0 HG2 MET A 10 8.573 -0.845 -2.967 1.00 0.60 H new ATOM 0 HG3 MET A 10 8.877 0.879 -2.888 1.00 0.60 H new ATOM 0 HE1 MET A 10 11.809 0.448 -5.130 1.00 1.92 H new ATOM 0 HE2 MET A 10 10.086 0.022 -5.258 1.00 1.92 H new ATOM 0 HE3 MET A 10 10.571 1.539 -4.463 1.00 1.92 H new ATOM 120 N HIS A 11 7.802 -0.917 1.744 1.00 0.32 N ATOM 121 CA HIS A 11 7.874 -1.097 3.195 1.00 0.37 C ATOM 122 C HIS A 11 6.698 -1.959 3.668 1.00 0.33 C ATOM 123 O HIS A 11 6.069 -1.684 4.696 1.00 0.39 O ATOM 124 CB HIS A 11 7.843 0.271 3.892 1.00 0.47 C ATOM 125 CG HIS A 11 8.732 0.241 5.107 1.00 0.55 C ATOM 126 ND1 HIS A 11 8.496 -0.609 6.178 1.00 0.70 N ATOM 127 CD2 HIS A 11 9.860 0.951 5.436 1.00 0.94 C ATOM 128 CE1 HIS A 11 9.460 -0.392 7.089 1.00 0.72 C ATOM 129 NE2 HIS A 11 10.319 0.550 6.687 1.00 0.88 N ATOM 0 H HIS A 11 7.149 -0.194 1.440 1.00 0.32 H new ATOM 0 HA HIS A 11 8.807 -1.600 3.450 1.00 0.37 H new ATOM 0 HB2 HIS A 11 8.177 1.048 3.204 1.00 0.47 H new ATOM 0 HB3 HIS A 11 6.822 0.519 4.182 1.00 0.47 H new ATOM 0 HD2 HIS A 11 10.321 1.707 4.817 1.00 0.94 H new ATOM 0 HE1 HIS A 11 9.532 -0.915 8.031 1.00 0.72 H new ATOM 0 HE2 HIS A 11 11.135 0.900 7.189 1.00 0.88 H new ATOM 137 N CYS A 12 6.406 -3.001 2.897 1.00 0.28 N ATOM 138 CA CYS A 12 5.298 -3.909 3.203 1.00 0.27 C ATOM 139 C CYS A 12 5.779 -5.169 3.910 1.00 0.29 C ATOM 140 O CYS A 12 6.880 -5.654 3.663 1.00 0.31 O ATOM 141 CB CYS A 12 4.567 -4.296 1.927 1.00 0.27 C ATOM 142 SG CYS A 12 2.919 -4.895 2.351 1.00 0.26 S ATOM 0 H CYS A 12 6.922 -3.241 2.051 1.00 0.28 H new ATOM 0 HA CYS A 12 4.620 -3.379 3.872 1.00 0.27 H new ATOM 0 HB2 CYS A 12 4.495 -3.437 1.259 1.00 0.27 H new ATOM 0 HB3 CYS A 12 5.122 -5.068 1.395 1.00 0.27 H new ATOM 147 N LYS A 13 4.946 -5.674 4.812 1.00 0.33 N ATOM 148 CA LYS A 13 5.293 -6.864 5.585 1.00 0.40 C ATOM 149 C LYS A 13 4.681 -8.136 4.980 1.00 0.39 C ATOM 150 O LYS A 13 3.542 -8.147 4.506 1.00 0.38 O ATOM 151 CB LYS A 13 4.818 -6.691 7.032 1.00 0.49 C ATOM 152 CG LYS A 13 5.797 -5.784 7.795 1.00 0.52 C ATOM 153 CD LYS A 13 5.471 -4.307 7.517 1.00 0.51 C ATOM 154 CE LYS A 13 6.758 -3.542 7.184 1.00 0.50 C ATOM 155 NZ LYS A 13 6.432 -2.107 6.923 1.00 0.50 N ATOM 0 H LYS A 13 4.029 -5.282 5.027 1.00 0.33 H new ATOM 0 HA LYS A 13 6.377 -6.978 5.561 1.00 0.40 H new ATOM 0 HB2 LYS A 13 3.818 -6.257 7.047 1.00 0.49 H new ATOM 0 HB3 LYS A 13 4.751 -7.663 7.521 1.00 0.49 H new ATOM 0 HG2 LYS A 13 5.733 -5.984 8.865 1.00 0.52 H new ATOM 0 HG3 LYS A 13 6.821 -6.003 7.491 1.00 0.52 H new ATOM 0 HD2 LYS A 13 4.767 -4.231 6.688 1.00 0.51 H new ATOM 0 HD3 LYS A 13 4.988 -3.862 8.387 1.00 0.51 H new ATOM 0 HE2 LYS A 13 7.465 -3.621 8.010 1.00 0.50 H new ATOM 0 HE3 LYS A 13 7.239 -3.981 6.310 1.00 0.50 H new ATOM 0 HZ1 LYS A 13 7.312 -1.556 6.865 1.00 0.50 H new ATOM 0 HZ2 LYS A 13 5.913 -2.027 6.025 1.00 0.50 H new ATOM 0 HZ3 LYS A 13 5.843 -1.738 7.697 1.00 0.50 H new ATOM 169 N GLY A 14 5.479 -9.202 5.000 1.00 0.45 N ATOM 170 CA GLY A 14 5.077 -10.502 4.455 1.00 0.49 C ATOM 171 C GLY A 14 3.677 -10.930 4.898 1.00 0.51 C ATOM 172 O GLY A 14 3.282 -10.710 6.041 1.00 0.56 O ATOM 0 H GLY A 14 6.420 -9.192 5.393 1.00 0.45 H new ATOM 0 HA2 GLY A 14 5.110 -10.459 3.366 1.00 0.49 H new ATOM 0 HA3 GLY A 14 5.797 -11.258 4.766 1.00 0.49 H new ATOM 176 N LYS A 15 2.958 -11.556 3.959 1.00 0.52 N ATOM 177 CA LYS A 15 1.592 -12.070 4.168 1.00 0.57 C ATOM 178 C LYS A 15 0.552 -11.124 3.570 1.00 0.50 C ATOM 179 O LYS A 15 -0.526 -11.562 3.161 1.00 0.55 O ATOM 180 CB LYS A 15 1.305 -12.267 5.667 1.00 0.66 C ATOM 181 CG LYS A 15 -0.033 -12.991 5.864 1.00 0.84 C ATOM 182 CD LYS A 15 0.155 -14.495 5.634 1.00 1.17 C ATOM 183 CE LYS A 15 -1.146 -15.102 5.111 1.00 1.89 C ATOM 184 NZ LYS A 15 -1.335 -14.697 3.688 1.00 2.78 N ATOM 0 H LYS A 15 3.311 -11.724 3.017 1.00 0.52 H new ATOM 0 HA LYS A 15 1.524 -13.033 3.662 1.00 0.57 H new ATOM 0 HB2 LYS A 15 2.109 -12.843 6.125 1.00 0.66 H new ATOM 0 HB3 LYS A 15 1.280 -11.300 6.169 1.00 0.66 H new ATOM 0 HG2 LYS A 15 -0.410 -12.812 6.871 1.00 0.84 H new ATOM 0 HG3 LYS A 15 -0.776 -12.597 5.171 1.00 0.84 H new ATOM 0 HD2 LYS A 15 0.960 -14.666 4.920 1.00 1.17 H new ATOM 0 HD3 LYS A 15 0.446 -14.982 6.565 1.00 1.17 H new ATOM 0 HE2 LYS A 15 -1.113 -16.189 5.192 1.00 1.89 H new ATOM 0 HE3 LYS A 15 -1.988 -14.763 5.714 1.00 1.89 H new ATOM 0 HZ1 LYS A 15 -1.947 -15.388 3.209 1.00 2.78 H new ATOM 0 HZ2 LYS A 15 -1.778 -13.757 3.651 1.00 2.78 H new ATOM 0 HZ3 LYS A 15 -0.411 -14.664 3.211 1.00 2.78 H new ATOM 198 N MET A 16 0.893 -9.842 3.483 1.00 0.41 N ATOM 199 CA MET A 16 -0.007 -8.852 2.892 1.00 0.37 C ATOM 200 C MET A 16 0.808 -7.787 2.168 1.00 0.29 C ATOM 201 O MET A 16 1.321 -6.877 2.812 1.00 0.32 O ATOM 202 CB MET A 16 -0.860 -8.195 3.983 1.00 0.45 C ATOM 203 CG MET A 16 -1.775 -9.239 4.631 1.00 0.63 C ATOM 204 SD MET A 16 -3.145 -8.398 5.468 1.00 0.85 S ATOM 205 CE MET A 16 -2.630 -8.732 7.173 1.00 1.44 C ATOM 0 H MET A 16 1.781 -9.463 3.812 1.00 0.41 H new ATOM 0 HA MET A 16 -0.665 -9.352 2.181 1.00 0.37 H new ATOM 0 HB2 MET A 16 -0.216 -7.745 4.738 1.00 0.45 H new ATOM 0 HB3 MET A 16 -1.458 -7.391 3.554 1.00 0.45 H new ATOM 0 HG2 MET A 16 -2.161 -9.922 3.874 1.00 0.63 H new ATOM 0 HG3 MET A 16 -1.212 -9.840 5.345 1.00 0.63 H new ATOM 0 HE1 MET A 16 -3.350 -8.292 7.863 1.00 1.44 H new ATOM 0 HE2 MET A 16 -2.583 -9.809 7.335 1.00 1.44 H new ATOM 0 HE3 MET A 16 -1.646 -8.296 7.348 1.00 1.44 H new ATOM 215 N ALA A 17 0.947 -7.888 0.848 1.00 0.25 N ATOM 216 CA ALA A 17 1.742 -6.889 0.134 1.00 0.23 C ATOM 217 C ALA A 17 1.149 -6.471 -1.204 1.00 0.20 C ATOM 218 O ALA A 17 1.261 -7.171 -2.213 1.00 0.22 O ATOM 219 CB ALA A 17 3.152 -7.405 -0.087 1.00 0.31 C ATOM 0 H ALA A 17 0.538 -8.621 0.268 1.00 0.25 H new ATOM 0 HA ALA A 17 1.747 -6.003 0.769 1.00 0.23 H new ATOM 0 HB1 ALA A 17 3.735 -6.654 -0.619 1.00 0.31 H new ATOM 0 HB2 ALA A 17 3.619 -7.612 0.876 1.00 0.31 H new ATOM 0 HB3 ALA A 17 3.116 -8.321 -0.677 1.00 0.31 H new ATOM 225 N LYS A 18 0.572 -5.285 -1.195 1.00 0.17 N ATOM 226 CA LYS A 18 0.007 -4.683 -2.399 1.00 0.17 C ATOM 227 C LYS A 18 -0.245 -3.183 -2.159 1.00 0.16 C ATOM 228 O LYS A 18 -0.750 -2.784 -1.092 1.00 0.21 O ATOM 229 CB LYS A 18 -1.260 -5.429 -2.855 1.00 0.20 C ATOM 230 CG LYS A 18 -2.526 -4.676 -2.450 1.00 0.24 C ATOM 231 CD LYS A 18 -3.725 -5.246 -3.220 1.00 0.30 C ATOM 232 CE LYS A 18 -3.573 -4.964 -4.718 1.00 0.34 C ATOM 233 NZ LYS A 18 -3.329 -6.250 -5.440 1.00 0.48 N ATOM 0 H LYS A 18 0.479 -4.709 -0.358 1.00 0.17 H new ATOM 0 HA LYS A 18 0.723 -4.775 -3.216 1.00 0.17 H new ATOM 0 HB2 LYS A 18 -1.240 -5.555 -3.938 1.00 0.20 H new ATOM 0 HB3 LYS A 18 -1.273 -6.428 -2.418 1.00 0.20 H new ATOM 0 HG2 LYS A 18 -2.691 -4.770 -1.377 1.00 0.24 H new ATOM 0 HG3 LYS A 18 -2.414 -3.613 -2.664 1.00 0.24 H new ATOM 0 HD2 LYS A 18 -3.798 -6.320 -3.050 1.00 0.30 H new ATOM 0 HD3 LYS A 18 -4.649 -4.801 -2.850 1.00 0.30 H new ATOM 0 HE2 LYS A 18 -4.472 -4.483 -5.102 1.00 0.34 H new ATOM 0 HE3 LYS A 18 -2.745 -4.275 -4.888 1.00 0.34 H new ATOM 0 HZ1 LYS A 18 -2.898 -6.052 -6.365 1.00 0.48 H new ATOM 0 HZ2 LYS A 18 -2.688 -6.847 -4.879 1.00 0.48 H new ATOM 0 HZ3 LYS A 18 -4.232 -6.747 -5.578 1.00 0.48 H new ATOM 247 N PRO A 19 0.130 -2.354 -3.113 1.00 0.17 N ATOM 248 CA PRO A 19 -0.010 -0.861 -3.013 1.00 0.20 C ATOM 249 C PRO A 19 -1.457 -0.378 -2.907 1.00 0.18 C ATOM 250 O PRO A 19 -2.322 -0.781 -3.686 1.00 0.24 O ATOM 251 CB PRO A 19 0.631 -0.343 -4.307 1.00 0.24 C ATOM 252 CG PRO A 19 0.609 -1.494 -5.253 1.00 0.31 C ATOM 253 CD PRO A 19 0.730 -2.752 -4.399 1.00 0.23 C ATOM 0 HA PRO A 19 0.462 -0.493 -2.102 1.00 0.20 H new ATOM 0 HB2 PRO A 19 0.075 0.505 -4.708 1.00 0.24 H new ATOM 0 HB3 PRO A 19 1.651 -0.001 -4.130 1.00 0.24 H new ATOM 0 HG2 PRO A 19 -0.315 -1.504 -5.832 1.00 0.31 H new ATOM 0 HG3 PRO A 19 1.431 -1.427 -5.966 1.00 0.31 H new ATOM 0 HD2 PRO A 19 0.200 -3.593 -4.846 1.00 0.23 H new ATOM 0 HD3 PRO A 19 1.769 -3.058 -4.279 1.00 0.23 H new ATOM 261 N THR A 20 -1.698 0.509 -1.943 1.00 0.17 N ATOM 262 CA THR A 20 -3.028 1.079 -1.733 1.00 0.17 C ATOM 263 C THR A 20 -2.910 2.500 -1.194 1.00 0.16 C ATOM 264 O THR A 20 -2.109 2.767 -0.289 1.00 0.20 O ATOM 265 CB THR A 20 -3.835 0.229 -0.750 1.00 0.21 C ATOM 266 OG1 THR A 20 -3.603 0.677 0.571 1.00 0.27 O ATOM 267 CG2 THR A 20 -3.422 -1.232 -0.855 1.00 0.24 C ATOM 0 H THR A 20 -0.988 0.849 -1.294 1.00 0.17 H new ATOM 0 HA THR A 20 -3.545 1.094 -2.692 1.00 0.17 H new ATOM 0 HB THR A 20 -4.893 0.325 -0.995 1.00 0.21 H new ATOM 0 HG1 THR A 20 -2.680 0.997 0.651 1.00 0.27 H new ATOM 0 HG21 THR A 20 -4.004 -1.826 -0.150 1.00 0.24 H new ATOM 0 HG22 THR A 20 -3.604 -1.590 -1.868 1.00 0.24 H new ATOM 0 HG23 THR A 20 -2.362 -1.328 -0.622 1.00 0.24 H new ATOM 275 N CYS A 21 -3.693 3.413 -1.763 1.00 0.17 N ATOM 276 CA CYS A 21 -3.645 4.809 -1.344 1.00 0.18 C ATOM 277 C CYS A 21 -5.028 5.300 -0.913 1.00 0.19 C ATOM 278 O CYS A 21 -6.046 4.896 -1.478 1.00 0.24 O ATOM 279 CB CYS A 21 -3.152 5.670 -2.505 1.00 0.20 C ATOM 280 SG CYS A 21 -2.384 4.607 -3.754 1.00 0.20 S ATOM 0 H CYS A 21 -4.361 3.214 -2.507 1.00 0.17 H new ATOM 0 HA CYS A 21 -2.965 4.889 -0.496 1.00 0.18 H new ATOM 0 HB2 CYS A 21 -3.984 6.222 -2.942 1.00 0.20 H new ATOM 0 HB3 CYS A 21 -2.434 6.407 -2.147 1.00 0.20 H new ATOM 285 N GLU A 22 -5.044 6.184 0.075 1.00 0.22 N ATOM 286 CA GLU A 22 -6.276 6.758 0.581 1.00 0.26 C ATOM 287 C GLU A 22 -6.039 8.232 0.901 1.00 0.27 C ATOM 288 O GLU A 22 -5.245 8.570 1.774 1.00 0.28 O ATOM 289 CB GLU A 22 -6.765 5.997 1.827 1.00 0.31 C ATOM 290 CG GLU A 22 -5.579 5.503 2.670 1.00 0.41 C ATOM 291 CD GLU A 22 -5.858 4.102 3.207 1.00 0.48 C ATOM 292 OE1 GLU A 22 -5.585 3.145 2.499 1.00 0.69 O ATOM 293 OE2 GLU A 22 -6.331 4.002 4.327 1.00 0.76 O ATOM 0 H GLU A 22 -4.204 6.521 0.545 1.00 0.22 H new ATOM 0 HA GLU A 22 -7.054 6.673 -0.178 1.00 0.26 H new ATOM 0 HB2 GLU A 22 -7.398 6.648 2.430 1.00 0.31 H new ATOM 0 HB3 GLU A 22 -7.378 5.149 1.522 1.00 0.31 H new ATOM 0 HG2 GLU A 22 -4.673 5.494 2.065 1.00 0.41 H new ATOM 0 HG3 GLU A 22 -5.402 6.189 3.498 1.00 0.41 H new ATOM 300 N ASN A 23 -6.703 9.099 0.151 1.00 0.29 N ATOM 301 CA ASN A 23 -6.553 10.553 0.321 1.00 0.33 C ATOM 302 C ASN A 23 -5.075 10.936 0.444 1.00 0.30 C ATOM 303 O ASN A 23 -4.666 11.624 1.381 1.00 0.35 O ATOM 304 CB ASN A 23 -7.348 11.051 1.538 1.00 0.40 C ATOM 305 CG ASN A 23 -7.031 10.229 2.779 1.00 0.54 C ATOM 306 OD1 ASN A 23 -7.816 9.372 3.177 1.00 0.78 O ATOM 307 ND2 ASN A 23 -5.923 10.441 3.420 1.00 0.77 N ATOM 0 H ASN A 23 -7.355 8.829 -0.586 1.00 0.29 H new ATOM 0 HA ASN A 23 -6.958 11.039 -0.567 1.00 0.33 H new ATOM 0 HB2 ASN A 23 -7.114 12.099 1.724 1.00 0.40 H new ATOM 0 HB3 ASN A 23 -8.416 10.996 1.325 1.00 0.40 H new ATOM 0 HD21 ASN A 23 -5.704 9.896 4.254 1.00 0.77 H new ATOM 0 HD22 ASN A 23 -5.271 11.152 3.090 1.00 0.77 H new ATOM 314 N GLU A 24 -4.293 10.459 -0.523 1.00 0.28 N ATOM 315 CA GLU A 24 -2.850 10.706 -0.581 1.00 0.28 C ATOM 316 C GLU A 24 -2.089 9.939 0.496 1.00 0.27 C ATOM 317 O GLU A 24 -0.865 10.037 0.586 1.00 0.32 O ATOM 318 CB GLU A 24 -2.524 12.202 -0.512 1.00 0.32 C ATOM 319 CG GLU A 24 -2.172 12.701 -1.922 1.00 0.40 C ATOM 320 CD GLU A 24 -0.819 12.131 -2.363 1.00 0.50 C ATOM 321 OE1 GLU A 24 0.185 12.771 -2.099 1.00 0.70 O ATOM 322 OE2 GLU A 24 -0.806 11.059 -2.959 1.00 0.61 O ATOM 0 H GLU A 24 -4.642 9.888 -1.292 1.00 0.28 H new ATOM 0 HA GLU A 24 -2.515 10.333 -1.549 1.00 0.28 H new ATOM 0 HB2 GLU A 24 -3.376 12.756 -0.118 1.00 0.32 H new ATOM 0 HB3 GLU A 24 -1.690 12.375 0.168 1.00 0.32 H new ATOM 0 HG2 GLU A 24 -2.948 12.401 -2.626 1.00 0.40 H new ATOM 0 HG3 GLU A 24 -2.137 13.790 -1.932 1.00 0.40 H new ATOM 329 N VAL A 25 -2.800 9.135 1.279 1.00 0.26 N ATOM 330 CA VAL A 25 -2.147 8.322 2.297 1.00 0.27 C ATOM 331 C VAL A 25 -1.981 6.911 1.741 1.00 0.24 C ATOM 332 O VAL A 25 -2.899 6.373 1.122 1.00 0.32 O ATOM 333 CB VAL A 25 -2.969 8.297 3.590 1.00 0.34 C ATOM 334 CG1 VAL A 25 -2.318 7.347 4.599 1.00 0.42 C ATOM 335 CG2 VAL A 25 -3.013 9.705 4.186 1.00 0.51 C ATOM 0 H VAL A 25 -3.813 9.029 1.230 1.00 0.26 H new ATOM 0 HA VAL A 25 -1.174 8.748 2.541 1.00 0.27 H new ATOM 0 HB VAL A 25 -3.980 7.954 3.368 1.00 0.34 H new ATOM 0 HG11 VAL A 25 -2.906 7.332 5.517 1.00 0.42 H new ATOM 0 HG12 VAL A 25 -2.277 6.342 4.179 1.00 0.42 H new ATOM 0 HG13 VAL A 25 -1.307 7.689 4.821 1.00 0.42 H new ATOM 0 HG21 VAL A 25 -3.597 9.692 5.106 1.00 0.51 H new ATOM 0 HG22 VAL A 25 -1.999 10.040 4.404 1.00 0.51 H new ATOM 0 HG23 VAL A 25 -3.475 10.388 3.473 1.00 0.51 H new ATOM 345 N CYS A 26 -0.795 6.338 1.911 1.00 0.24 N ATOM 346 CA CYS A 26 -0.515 5.011 1.373 1.00 0.28 C ATOM 347 C CYS A 26 -0.584 3.919 2.439 1.00 0.24 C ATOM 348 O CYS A 26 -0.144 4.111 3.573 1.00 0.27 O ATOM 349 CB CYS A 26 0.878 5.015 0.752 1.00 0.38 C ATOM 350 SG CYS A 26 2.115 4.635 2.018 1.00 0.45 S ATOM 0 H CYS A 26 -0.017 6.767 2.413 1.00 0.24 H new ATOM 0 HA CYS A 26 -1.279 4.788 0.628 1.00 0.28 H new ATOM 0 HB2 CYS A 26 0.930 4.281 -0.052 1.00 0.38 H new ATOM 0 HB3 CYS A 26 1.086 5.989 0.308 1.00 0.38 H new ATOM 355 N LYS A 27 -1.130 2.765 2.049 1.00 0.25 N ATOM 356 CA LYS A 27 -1.249 1.617 2.951 1.00 0.28 C ATOM 357 C LYS A 27 -1.076 0.309 2.171 1.00 0.27 C ATOM 358 O LYS A 27 -1.405 0.237 0.985 1.00 0.37 O ATOM 359 CB LYS A 27 -2.624 1.626 3.633 1.00 0.38 C ATOM 360 CG LYS A 27 -2.723 2.814 4.595 1.00 0.44 C ATOM 361 CD LYS A 27 -3.212 2.334 5.970 1.00 0.46 C ATOM 362 CE LYS A 27 -4.700 1.977 5.906 1.00 0.60 C ATOM 363 NZ LYS A 27 -5.512 3.165 6.299 1.00 0.78 N ATOM 0 H LYS A 27 -1.498 2.601 1.112 1.00 0.25 H new ATOM 0 HA LYS A 27 -0.468 1.688 3.708 1.00 0.28 H new ATOM 0 HB2 LYS A 27 -3.411 1.689 2.882 1.00 0.38 H new ATOM 0 HB3 LYS A 27 -2.776 0.693 4.177 1.00 0.38 H new ATOM 0 HG2 LYS A 27 -1.750 3.296 4.693 1.00 0.44 H new ATOM 0 HG3 LYS A 27 -3.409 3.560 4.195 1.00 0.44 H new ATOM 0 HD2 LYS A 27 -2.635 1.465 6.286 1.00 0.46 H new ATOM 0 HD3 LYS A 27 -3.049 3.113 6.715 1.00 0.46 H new ATOM 0 HE2 LYS A 27 -4.966 1.658 4.898 1.00 0.60 H new ATOM 0 HE3 LYS A 27 -4.914 1.141 6.571 1.00 0.60 H new ATOM 0 HZ1 LYS A 27 -6.366 2.851 6.803 1.00 0.78 H new ATOM 0 HZ2 LYS A 27 -4.949 3.779 6.921 1.00 0.78 H new ATOM 0 HZ3 LYS A 27 -5.788 3.694 5.447 1.00 0.78 H new ATOM 377 N CYS A 28 -0.575 -0.726 2.845 1.00 0.26 N ATOM 378 CA CYS A 28 -0.382 -2.036 2.212 1.00 0.25 C ATOM 379 C CYS A 28 -1.573 -2.932 2.537 1.00 0.26 C ATOM 380 O CYS A 28 -1.610 -3.566 3.593 1.00 0.34 O ATOM 381 CB CYS A 28 0.907 -2.686 2.723 1.00 0.28 C ATOM 382 SG CYS A 28 1.673 -3.634 1.388 1.00 0.23 S ATOM 0 H CYS A 28 -0.296 -0.686 3.825 1.00 0.26 H new ATOM 0 HA CYS A 28 -0.304 -1.904 1.133 1.00 0.25 H new ATOM 0 HB2 CYS A 28 1.595 -1.921 3.082 1.00 0.28 H new ATOM 0 HB3 CYS A 28 0.688 -3.339 3.568 1.00 0.28 H new ATOM 387 N ASN A 29 -2.557 -2.964 1.641 1.00 0.23 N ATOM 388 CA ASN A 29 -3.759 -3.773 1.881 1.00 0.26 C ATOM 389 C ASN A 29 -4.290 -4.419 0.603 1.00 0.26 C ATOM 390 O ASN A 29 -4.293 -3.814 -0.466 1.00 0.25 O ATOM 391 CB ASN A 29 -4.854 -2.911 2.517 1.00 0.29 C ATOM 392 CG ASN A 29 -4.283 -2.092 3.664 1.00 1.21 C ATOM 393 OD1 ASN A 29 -4.284 -0.864 3.604 1.00 1.97 O ATOM 394 ND2 ASN A 29 -3.791 -2.691 4.710 1.00 1.95 N ATOM 0 H ASN A 29 -2.552 -2.452 0.759 1.00 0.23 H new ATOM 0 HA ASN A 29 -3.475 -4.576 2.561 1.00 0.26 H new ATOM 0 HB2 ASN A 29 -5.285 -2.248 1.767 1.00 0.29 H new ATOM 0 HB3 ASN A 29 -5.661 -3.547 2.882 1.00 0.29 H new ATOM 0 HD21 ASN A 29 -3.407 -2.142 5.479 1.00 1.95 H new ATOM 0 HD22 ASN A 29 -3.790 -3.710 4.761 1.00 1.95 H new ATOM 401 N ILE A 30 -4.754 -5.652 0.729 1.00 0.32 N ATOM 402 CA ILE A 30 -5.295 -6.380 -0.415 1.00 0.34 C ATOM 403 C ILE A 30 -6.686 -5.875 -0.793 1.00 0.32 C ATOM 404 O ILE A 30 -7.504 -5.549 0.065 1.00 0.35 O ATOM 405 CB ILE A 30 -5.351 -7.888 -0.135 1.00 0.41 C ATOM 406 CG1 ILE A 30 -5.286 -8.149 1.372 1.00 0.44 C ATOM 407 CG2 ILE A 30 -4.167 -8.578 -0.824 1.00 0.49 C ATOM 408 CD1 ILE A 30 -3.846 -7.975 1.852 1.00 0.47 C ATOM 0 H ILE A 30 -4.768 -6.171 1.607 1.00 0.32 H new ATOM 0 HA ILE A 30 -4.622 -6.201 -1.254 1.00 0.34 H new ATOM 0 HB ILE A 30 -6.288 -8.287 -0.524 1.00 0.41 H new ATOM 0 HG12 ILE A 30 -5.944 -7.459 1.901 1.00 0.44 H new ATOM 0 HG13 ILE A 30 -5.636 -9.157 1.594 1.00 0.44 H new ATOM 0 HG21 ILE A 30 -4.205 -9.649 -0.626 1.00 0.49 H new ATOM 0 HG22 ILE A 30 -4.220 -8.405 -1.899 1.00 0.49 H new ATOM 0 HG23 ILE A 30 -3.233 -8.171 -0.437 1.00 0.49 H new ATOM 0 HD11 ILE A 30 -3.795 -8.160 2.925 1.00 0.47 H new ATOM 0 HD12 ILE A 30 -3.201 -8.682 1.331 1.00 0.47 H new ATOM 0 HD13 ILE A 30 -3.513 -6.958 1.643 1.00 0.47 H new ATOM 420 N GLY A 31 -6.925 -5.821 -2.097 1.00 0.33 N ATOM 421 CA GLY A 31 -8.209 -5.362 -2.639 1.00 0.36 C ATOM 422 C GLY A 31 -8.105 -3.943 -3.199 1.00 0.33 C ATOM 423 O GLY A 31 -8.916 -3.532 -4.027 1.00 0.39 O ATOM 0 H GLY A 31 -6.245 -6.090 -2.808 1.00 0.33 H new ATOM 0 HA2 GLY A 31 -8.537 -6.042 -3.425 1.00 0.36 H new ATOM 0 HA3 GLY A 31 -8.967 -5.391 -1.856 1.00 0.36 H new ATOM 427 N LYS A 32 -7.097 -3.208 -2.742 1.00 0.27 N ATOM 428 CA LYS A 32 -6.874 -1.831 -3.194 1.00 0.25 C ATOM 429 C LYS A 32 -5.751 -1.785 -4.236 1.00 0.23 C ATOM 430 O LYS A 32 -4.756 -2.496 -4.109 1.00 0.26 O ATOM 431 CB LYS A 32 -6.473 -0.951 -2.009 1.00 0.27 C ATOM 432 CG LYS A 32 -7.658 -0.732 -1.062 1.00 0.54 C ATOM 433 CD LYS A 32 -7.134 -0.527 0.372 1.00 0.61 C ATOM 434 CE LYS A 32 -6.742 0.942 0.593 1.00 0.59 C ATOM 435 NZ LYS A 32 -5.604 1.026 1.563 1.00 0.51 N ATOM 0 H LYS A 32 -6.418 -3.540 -2.057 1.00 0.27 H new ATOM 0 HA LYS A 32 -7.800 -1.464 -3.637 1.00 0.25 H new ATOM 0 HB2 LYS A 32 -5.651 -1.418 -1.467 1.00 0.27 H new ATOM 0 HB3 LYS A 32 -6.110 0.011 -2.372 1.00 0.27 H new ATOM 0 HG2 LYS A 32 -8.235 0.137 -1.378 1.00 0.54 H new ATOM 0 HG3 LYS A 32 -8.329 -1.590 -1.097 1.00 0.54 H new ATOM 0 HD2 LYS A 32 -7.900 -0.818 1.091 1.00 0.61 H new ATOM 0 HD3 LYS A 32 -6.272 -1.171 0.547 1.00 0.61 H new ATOM 0 HE2 LYS A 32 -6.457 1.398 -0.355 1.00 0.59 H new ATOM 0 HE3 LYS A 32 -7.597 1.502 0.972 1.00 0.59 H new ATOM 0 HZ1 LYS A 32 -5.613 1.956 2.029 1.00 0.51 H new ATOM 0 HZ2 LYS A 32 -5.703 0.278 2.279 1.00 0.51 H new ATOM 0 HZ3 LYS A 32 -4.705 0.902 1.055 1.00 0.51 H new ATOM 449 N LYS A 33 -5.907 -0.943 -5.260 1.00 0.24 N ATOM 450 CA LYS A 33 -4.881 -0.826 -6.301 1.00 0.26 C ATOM 451 C LYS A 33 -4.555 0.640 -6.606 1.00 0.26 C ATOM 452 O LYS A 33 -5.442 1.494 -6.624 1.00 0.49 O ATOM 453 CB LYS A 33 -5.357 -1.516 -7.583 1.00 0.35 C ATOM 454 CG LYS A 33 -4.199 -1.597 -8.592 1.00 0.43 C ATOM 455 CD LYS A 33 -4.656 -1.062 -9.958 1.00 0.56 C ATOM 456 CE LYS A 33 -4.236 0.405 -10.113 1.00 0.57 C ATOM 457 NZ LYS A 33 -2.831 0.468 -10.617 1.00 0.68 N ATOM 0 H LYS A 33 -6.720 -0.341 -5.391 1.00 0.24 H new ATOM 0 HA LYS A 33 -3.977 -1.309 -5.931 1.00 0.26 H new ATOM 0 HB2 LYS A 33 -5.722 -2.517 -7.354 1.00 0.35 H new ATOM 0 HB3 LYS A 33 -6.191 -0.964 -8.016 1.00 0.35 H new ATOM 0 HG2 LYS A 33 -3.349 -1.018 -8.231 1.00 0.43 H new ATOM 0 HG3 LYS A 33 -3.862 -2.629 -8.690 1.00 0.43 H new ATOM 0 HD2 LYS A 33 -4.219 -1.661 -10.757 1.00 0.56 H new ATOM 0 HD3 LYS A 33 -5.739 -1.151 -10.049 1.00 0.56 H new ATOM 0 HE2 LYS A 33 -4.906 0.915 -10.805 1.00 0.57 H new ATOM 0 HE3 LYS A 33 -4.314 0.920 -9.156 1.00 0.57 H new ATOM 0 HZ1 LYS A 33 -2.685 1.362 -11.128 1.00 0.68 H new ATOM 0 HZ2 LYS A 33 -2.172 0.417 -9.814 1.00 0.68 H new ATOM 0 HZ3 LYS A 33 -2.657 -0.331 -11.260 1.00 0.68 H new ATOM 471 N ASP A 34 -3.273 0.909 -6.859 1.00 0.26 N ATOM 472 CA ASP A 34 -2.814 2.260 -7.180 1.00 0.26 C ATOM 473 C ASP A 34 -2.020 2.256 -8.491 1.00 0.33 C ATOM 474 O ASP A 34 -1.933 3.296 -9.121 1.00 0.41 O ATOM 475 CB ASP A 34 -1.931 2.787 -6.044 1.00 0.29 C ATOM 476 CG ASP A 34 -1.562 4.247 -6.294 1.00 0.24 C ATOM 477 OD1 ASP A 34 -2.454 5.040 -6.531 1.00 0.33 O ATOM 478 OD2 ASP A 34 -0.379 4.555 -6.260 1.00 0.36 O ATOM 479 OXT ASP A 34 -1.516 1.204 -8.857 1.00 0.42 O ATOM 0 H ASP A 34 -2.533 0.207 -6.848 1.00 0.26 H new ATOM 0 HA ASP A 34 -3.682 2.908 -7.297 1.00 0.26 H new ATOM 0 HB2 ASP A 34 -2.456 2.695 -5.093 1.00 0.29 H new ATOM 0 HB3 ASP A 34 -1.026 2.184 -5.968 1.00 0.29 H new