USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 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 -19:sc= -3.77! USER MOD Set 1.2: A 27 LYS NZ :NH3+ -114:sc= -1.89! (180deg=-5.98!) USER MOD Set 1.3: A 29 ASN : amide:sc= -4.2! C(o=-9.9!,f=-33!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -2.47! C(o=-4.9!,f=-19!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -127:sc= -2.38! (180deg=-2.78!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= 1.15! (180deg=0.27!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -144:sc= 0.351! (180deg=-1.9!) USER MOD Single : A 23 ASN :FLIP amide:sc= -3.1! C(o=-4!,f=-3.1!) USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= -1.21! (180deg=-2.05!) USER MOD Single : A 33 LYS NZ :NH3+ -136:sc= -0.555! (180deg=-4.66!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.685 7.845 -1.701 1.00 0.34 N ATOM 38 CA GLY A 4 3.924 6.958 -0.812 1.00 0.33 C ATOM 39 C GLY A 4 3.494 5.654 -1.487 1.00 0.27 C ATOM 40 O GLY A 4 3.825 4.571 -1.016 1.00 0.30 O ATOM 0 HA2 GLY A 4 4.530 6.724 0.063 1.00 0.33 H new ATOM 0 HA3 GLY A 4 3.039 7.484 -0.455 1.00 0.33 H new ATOM 44 N CYS A 5 2.736 5.763 -2.571 1.00 0.26 N ATOM 45 CA CYS A 5 2.244 4.581 -3.280 1.00 0.26 C ATOM 46 C CYS A 5 3.368 3.614 -3.639 1.00 0.25 C ATOM 47 O CYS A 5 3.134 2.418 -3.780 1.00 0.30 O ATOM 48 CB CYS A 5 1.507 5.005 -4.549 1.00 0.30 C ATOM 49 SG CYS A 5 0.345 6.336 -4.152 1.00 0.29 S ATOM 0 H CYS A 5 2.448 6.652 -2.980 1.00 0.26 H new ATOM 0 HA CYS A 5 1.562 4.060 -2.608 1.00 0.26 H new ATOM 0 HB2 CYS A 5 2.220 5.342 -5.302 1.00 0.30 H new ATOM 0 HB3 CYS A 5 0.973 4.155 -4.974 1.00 0.30 H new ATOM 54 N ALA A 6 4.583 4.127 -3.766 1.00 0.24 N ATOM 55 CA ALA A 6 5.730 3.280 -4.082 1.00 0.26 C ATOM 56 C ALA A 6 6.330 2.741 -2.787 1.00 0.26 C ATOM 57 O ALA A 6 6.686 1.563 -2.678 1.00 0.32 O ATOM 58 CB ALA A 6 6.777 4.085 -4.850 1.00 0.30 C ATOM 0 H ALA A 6 4.802 5.117 -3.657 1.00 0.24 H new ATOM 0 HA ALA A 6 5.406 2.446 -4.704 1.00 0.26 H new ATOM 0 HB1 ALA A 6 7.629 3.446 -5.082 1.00 0.30 H new ATOM 0 HB2 ALA A 6 6.341 4.459 -5.776 1.00 0.30 H new ATOM 0 HB3 ALA A 6 7.109 4.925 -4.240 1.00 0.30 H new ATOM 64 N GLU A 7 6.409 3.613 -1.795 1.00 0.26 N ATOM 65 CA GLU A 7 6.935 3.235 -0.495 1.00 0.30 C ATOM 66 C GLU A 7 5.937 2.329 0.219 1.00 0.28 C ATOM 67 O GLU A 7 6.315 1.408 0.941 1.00 0.38 O ATOM 68 CB GLU A 7 7.200 4.486 0.336 1.00 0.37 C ATOM 69 CG GLU A 7 7.908 5.512 -0.547 1.00 0.67 C ATOM 70 CD GLU A 7 9.167 6.022 0.130 1.00 0.63 C ATOM 71 OE1 GLU A 7 9.052 6.729 1.115 1.00 1.11 O ATOM 72 OE2 GLU A 7 10.241 5.723 -0.365 1.00 1.31 O ATOM 0 H GLU A 7 6.115 4.587 -1.866 1.00 0.26 H new ATOM 0 HA GLU A 7 7.872 2.694 -0.626 1.00 0.30 H new ATOM 0 HB2 GLU A 7 6.263 4.894 0.715 1.00 0.37 H new ATOM 0 HB3 GLU A 7 7.815 4.242 1.202 1.00 0.37 H new ATOM 0 HG2 GLU A 7 8.162 5.061 -1.506 1.00 0.67 H new ATOM 0 HG3 GLU A 7 7.237 6.346 -0.755 1.00 0.67 H new ATOM 79 N CYS A 8 4.653 2.601 0.001 1.00 0.26 N ATOM 80 CA CYS A 8 3.595 1.812 0.616 1.00 0.27 C ATOM 81 C CYS A 8 3.857 0.321 0.429 1.00 0.28 C ATOM 82 O CYS A 8 3.983 -0.417 1.407 1.00 0.32 O ATOM 83 CB CYS A 8 2.230 2.197 0.048 1.00 0.29 C ATOM 84 SG CYS A 8 1.132 2.554 1.430 1.00 0.38 S ATOM 0 H CYS A 8 4.323 3.360 -0.595 1.00 0.26 H new ATOM 0 HA CYS A 8 3.589 2.026 1.685 1.00 0.27 H new ATOM 0 HB2 CYS A 8 2.320 3.067 -0.602 1.00 0.29 H new ATOM 0 HB3 CYS A 8 1.827 1.386 -0.559 1.00 0.29 H new ATOM 89 N PRO A 9 3.975 -0.136 -0.796 1.00 0.28 N ATOM 90 CA PRO A 9 4.267 -1.564 -1.070 1.00 0.32 C ATOM 91 C PRO A 9 5.599 -1.941 -0.438 1.00 0.30 C ATOM 92 O PRO A 9 5.710 -2.964 0.242 1.00 0.33 O ATOM 93 CB PRO A 9 4.305 -1.679 -2.599 1.00 0.38 C ATOM 94 CG PRO A 9 4.374 -0.282 -3.126 1.00 0.35 C ATOM 95 CD PRO A 9 3.851 0.649 -2.030 1.00 0.29 C ATOM 0 HA PRO A 9 3.523 -2.241 -0.650 1.00 0.32 H new ATOM 0 HB2 PRO A 9 5.169 -2.259 -2.923 1.00 0.38 H new ATOM 0 HB3 PRO A 9 3.418 -2.191 -2.972 1.00 0.38 H new ATOM 0 HG2 PRO A 9 5.399 -0.023 -3.393 1.00 0.35 H new ATOM 0 HG3 PRO A 9 3.775 -0.184 -4.031 1.00 0.35 H new ATOM 0 HD2 PRO A 9 4.435 1.568 -1.977 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.817 0.939 -2.215 1.00 0.29 H new ATOM 103 N MET A 10 6.599 -1.076 -0.626 1.00 0.32 N ATOM 104 CA MET A 10 7.910 -1.302 -0.032 1.00 0.35 C ATOM 105 C MET A 10 7.758 -1.485 1.475 1.00 0.35 C ATOM 106 O MET A 10 8.448 -2.295 2.089 1.00 0.43 O ATOM 107 CB MET A 10 8.823 -0.108 -0.318 1.00 0.40 C ATOM 108 CG MET A 10 9.193 -0.078 -1.803 1.00 0.53 C ATOM 109 SD MET A 10 10.988 -0.241 -1.975 1.00 1.09 S ATOM 110 CE MET A 10 11.015 -0.681 -3.730 1.00 1.53 C ATOM 0 H MET A 10 6.523 -0.223 -1.180 1.00 0.32 H new ATOM 0 HA MET A 10 8.353 -2.199 -0.464 1.00 0.35 H new ATOM 0 HB2 MET A 10 8.321 0.819 -0.041 1.00 0.40 H new ATOM 0 HB3 MET A 10 9.726 -0.176 0.289 1.00 0.40 H new ATOM 0 HG2 MET A 10 8.690 -0.888 -2.331 1.00 0.53 H new ATOM 0 HG3 MET A 10 8.856 0.855 -2.255 1.00 0.53 H new ATOM 0 HE1 MET A 10 12.046 -0.830 -4.052 1.00 1.53 H new ATOM 0 HE2 MET A 10 10.450 -1.601 -3.883 1.00 1.53 H new ATOM 0 HE3 MET A 10 10.565 0.122 -4.314 1.00 1.53 H new ATOM 120 N HIS A 11 6.832 -0.729 2.061 1.00 0.35 N ATOM 121 CA HIS A 11 6.576 -0.819 3.496 1.00 0.39 C ATOM 122 C HIS A 11 5.670 -2.015 3.803 1.00 0.35 C ATOM 123 O HIS A 11 5.223 -2.200 4.941 1.00 0.39 O ATOM 124 CB HIS A 11 5.921 0.472 3.998 1.00 0.50 C ATOM 125 CG HIS A 11 6.466 0.819 5.360 1.00 0.63 C ATOM 126 ND1 HIS A 11 6.789 -0.150 6.298 1.00 0.85 N ATOM 127 CD2 HIS A 11 6.745 2.023 5.956 1.00 1.01 C ATOM 128 CE1 HIS A 11 7.238 0.481 7.397 1.00 0.96 C ATOM 129 NE2 HIS A 11 7.232 1.808 7.243 1.00 1.10 N ATOM 0 H HIS A 11 6.250 -0.052 1.568 1.00 0.35 H new ATOM 0 HA HIS A 11 7.528 -0.958 4.009 1.00 0.39 H new ATOM 0 HB2 HIS A 11 6.115 1.286 3.299 1.00 0.50 H new ATOM 0 HB3 HIS A 11 4.839 0.347 4.049 1.00 0.50 H new ATOM 0 HD2 HIS A 11 6.608 2.991 5.497 1.00 1.01 H new ATOM 0 HE1 HIS A 11 7.564 -0.023 8.295 1.00 0.96 H new ATOM 0 HE2 HIS A 11 7.522 2.512 7.922 1.00 1.10 H new ATOM 137 N CYS A 12 5.423 -2.845 2.791 1.00 0.31 N ATOM 138 CA CYS A 12 4.586 -4.028 2.973 1.00 0.29 C ATOM 139 C CYS A 12 5.471 -5.237 3.229 1.00 0.29 C ATOM 140 O CYS A 12 6.573 -5.341 2.695 1.00 0.31 O ATOM 141 CB CYS A 12 3.705 -4.274 1.751 1.00 0.29 C ATOM 142 SG CYS A 12 2.040 -4.732 2.304 1.00 0.28 S ATOM 0 H CYS A 12 5.787 -2.722 1.846 1.00 0.31 H new ATOM 0 HA CYS A 12 3.932 -3.862 3.829 1.00 0.29 H new ATOM 0 HB2 CYS A 12 3.663 -3.378 1.131 1.00 0.29 H new ATOM 0 HB3 CYS A 12 4.129 -5.068 1.135 1.00 0.29 H new ATOM 147 N LYS A 13 5.006 -6.111 4.102 1.00 0.30 N ATOM 148 CA LYS A 13 5.786 -7.276 4.495 1.00 0.32 C ATOM 149 C LYS A 13 5.380 -8.544 3.730 1.00 0.34 C ATOM 150 O LYS A 13 4.203 -8.779 3.445 1.00 0.35 O ATOM 151 CB LYS A 13 5.635 -7.476 6.008 1.00 0.39 C ATOM 152 CG LYS A 13 6.482 -6.430 6.762 1.00 0.45 C ATOM 153 CD LYS A 13 5.935 -5.009 6.519 1.00 0.56 C ATOM 154 CE LYS A 13 6.758 -3.988 7.314 1.00 0.60 C ATOM 155 NZ LYS A 13 6.473 -2.600 6.820 1.00 0.55 N ATOM 0 H LYS A 13 4.094 -6.039 4.553 1.00 0.30 H new ATOM 0 HA LYS A 13 6.830 -7.095 4.241 1.00 0.32 H new ATOM 0 HB2 LYS A 13 4.587 -7.383 6.293 1.00 0.39 H new ATOM 0 HB3 LYS A 13 5.952 -8.482 6.284 1.00 0.39 H new ATOM 0 HG2 LYS A 13 6.475 -6.650 7.830 1.00 0.45 H new ATOM 0 HG3 LYS A 13 7.519 -6.487 6.431 1.00 0.45 H new ATOM 0 HD2 LYS A 13 5.975 -4.772 5.456 1.00 0.56 H new ATOM 0 HD3 LYS A 13 4.888 -4.957 6.818 1.00 0.56 H new ATOM 0 HE2 LYS A 13 6.517 -4.062 8.375 1.00 0.60 H new ATOM 0 HE3 LYS A 13 7.821 -4.208 7.212 1.00 0.60 H new ATOM 0 HZ1 LYS A 13 7.368 -2.125 6.583 1.00 0.55 H new ATOM 0 HZ2 LYS A 13 5.872 -2.650 5.972 1.00 0.55 H new ATOM 0 HZ3 LYS A 13 5.981 -2.062 7.562 1.00 0.55 H new ATOM 169 N GLY A 14 6.398 -9.340 3.392 1.00 0.39 N ATOM 170 CA GLY A 14 6.227 -10.592 2.645 1.00 0.44 C ATOM 171 C GLY A 14 4.994 -11.385 3.077 1.00 0.46 C ATOM 172 O GLY A 14 4.659 -11.448 4.259 1.00 0.51 O ATOM 0 H GLY A 14 7.369 -9.135 3.629 1.00 0.39 H new ATOM 0 HA2 GLY A 14 6.152 -10.366 1.581 1.00 0.44 H new ATOM 0 HA3 GLY A 14 7.114 -11.211 2.777 1.00 0.44 H new ATOM 176 N LYS A 15 4.339 -11.996 2.085 1.00 0.48 N ATOM 177 CA LYS A 15 3.140 -12.816 2.305 1.00 0.53 C ATOM 178 C LYS A 15 1.864 -11.978 2.247 1.00 0.46 C ATOM 179 O LYS A 15 0.778 -12.511 2.001 1.00 0.53 O ATOM 180 CB LYS A 15 3.223 -13.548 3.654 1.00 0.64 C ATOM 181 CG LYS A 15 2.408 -14.846 3.593 1.00 0.75 C ATOM 182 CD LYS A 15 1.018 -14.618 4.206 1.00 0.80 C ATOM 183 CE LYS A 15 -0.056 -15.260 3.323 1.00 0.86 C ATOM 184 NZ LYS A 15 -0.689 -14.207 2.474 1.00 0.75 N ATOM 0 H LYS A 15 4.623 -11.937 1.107 1.00 0.48 H new ATOM 0 HA LYS A 15 3.099 -13.551 1.501 1.00 0.53 H new ATOM 0 HB2 LYS A 15 4.263 -13.772 3.893 1.00 0.64 H new ATOM 0 HB3 LYS A 15 2.844 -12.907 4.450 1.00 0.64 H new ATOM 0 HG2 LYS A 15 2.310 -15.176 2.559 1.00 0.75 H new ATOM 0 HG3 LYS A 15 2.928 -15.638 4.132 1.00 0.75 H new ATOM 0 HD2 LYS A 15 0.979 -15.045 5.208 1.00 0.80 H new ATOM 0 HD3 LYS A 15 0.827 -13.550 4.307 1.00 0.80 H new ATOM 0 HE2 LYS A 15 0.387 -16.033 2.695 1.00 0.86 H new ATOM 0 HE3 LYS A 15 -0.810 -15.746 3.942 1.00 0.86 H new ATOM 0 HZ1 LYS A 15 -1.198 -14.656 1.686 1.00 0.75 H new ATOM 0 HZ2 LYS A 15 -1.357 -13.654 3.048 1.00 0.75 H new ATOM 0 HZ3 LYS A 15 0.047 -13.577 2.096 1.00 0.75 H new ATOM 198 N MET A 16 1.991 -10.671 2.459 1.00 0.38 N ATOM 199 CA MET A 16 0.833 -9.780 2.413 1.00 0.36 C ATOM 200 C MET A 16 1.205 -8.460 1.741 1.00 0.29 C ATOM 201 O MET A 16 1.770 -7.576 2.383 1.00 0.35 O ATOM 202 CB MET A 16 0.338 -9.500 3.839 1.00 0.46 C ATOM 203 CG MET A 16 -0.008 -10.816 4.542 1.00 0.60 C ATOM 204 SD MET A 16 -1.465 -11.557 3.763 1.00 1.29 S ATOM 205 CE MET A 16 -2.484 -11.692 5.253 1.00 1.44 C ATOM 0 H MET A 16 2.876 -10.207 2.663 1.00 0.38 H new ATOM 0 HA MET A 16 0.044 -10.264 1.837 1.00 0.36 H new ATOM 0 HB2 MET A 16 1.106 -8.969 4.401 1.00 0.46 H new ATOM 0 HB3 MET A 16 -0.539 -8.853 3.808 1.00 0.46 H new ATOM 0 HG2 MET A 16 0.836 -11.503 4.485 1.00 0.60 H new ATOM 0 HG3 MET A 16 -0.201 -10.635 5.599 1.00 0.60 H new ATOM 0 HE1 MET A 16 -3.447 -12.133 4.996 1.00 1.44 H new ATOM 0 HE2 MET A 16 -1.979 -12.324 5.983 1.00 1.44 H new ATOM 0 HE3 MET A 16 -2.641 -10.700 5.678 1.00 1.44 H new ATOM 215 N ALA A 17 0.890 -8.317 0.452 1.00 0.26 N ATOM 216 CA ALA A 17 1.227 -7.080 -0.249 1.00 0.28 C ATOM 217 C ALA A 17 0.051 -6.512 -1.033 1.00 0.25 C ATOM 218 O ALA A 17 -0.481 -7.133 -1.962 1.00 0.29 O ATOM 219 CB ALA A 17 2.406 -7.311 -1.187 1.00 0.37 C ATOM 0 H ALA A 17 0.416 -9.021 -0.113 1.00 0.26 H new ATOM 0 HA ALA A 17 1.495 -6.348 0.513 1.00 0.28 H new ATOM 0 HB1 ALA A 17 2.647 -6.382 -1.703 1.00 0.37 H new ATOM 0 HB2 ALA A 17 3.270 -7.641 -0.611 1.00 0.37 H new ATOM 0 HB3 ALA A 17 2.145 -8.075 -1.919 1.00 0.37 H new ATOM 225 N LYS A 18 -0.328 -5.311 -0.644 1.00 0.23 N ATOM 226 CA LYS A 18 -1.431 -4.601 -1.277 1.00 0.24 C ATOM 227 C LYS A 18 -1.361 -3.107 -0.965 1.00 0.22 C ATOM 228 O LYS A 18 -1.990 -2.623 -0.017 1.00 0.24 O ATOM 229 CB LYS A 18 -2.773 -5.190 -0.821 1.00 0.29 C ATOM 230 CG LYS A 18 -2.590 -6.039 0.447 1.00 0.30 C ATOM 231 CD LYS A 18 -2.047 -5.190 1.602 1.00 0.29 C ATOM 232 CE LYS A 18 -1.225 -6.069 2.550 1.00 0.34 C ATOM 233 NZ LYS A 18 -1.359 -5.556 3.947 1.00 0.41 N ATOM 0 H LYS A 18 0.116 -4.797 0.117 1.00 0.23 H new ATOM 0 HA LYS A 18 -1.349 -4.724 -2.357 1.00 0.24 H new ATOM 0 HB2 LYS A 18 -3.482 -4.385 -0.627 1.00 0.29 H new ATOM 0 HB3 LYS A 18 -3.196 -5.803 -1.617 1.00 0.29 H new ATOM 0 HG2 LYS A 18 -3.544 -6.482 0.733 1.00 0.30 H new ATOM 0 HG3 LYS A 18 -1.905 -6.862 0.242 1.00 0.30 H new ATOM 0 HD2 LYS A 18 -1.428 -4.382 1.212 1.00 0.29 H new ATOM 0 HD3 LYS A 18 -2.871 -4.727 2.144 1.00 0.29 H new ATOM 0 HE2 LYS A 18 -1.569 -7.102 2.496 1.00 0.34 H new ATOM 0 HE3 LYS A 18 -0.177 -6.066 2.249 1.00 0.34 H new ATOM 0 HZ1 LYS A 18 -0.456 -5.675 4.449 1.00 0.41 H new ATOM 0 HZ2 LYS A 18 -1.612 -4.547 3.924 1.00 0.41 H new ATOM 0 HZ3 LYS A 18 -2.103 -6.088 4.442 1.00 0.41 H new ATOM 247 N PRO A 19 -0.604 -2.378 -1.743 1.00 0.22 N ATOM 248 CA PRO A 19 -0.437 -0.909 -1.559 1.00 0.22 C ATOM 249 C PRO A 19 -1.713 -0.163 -1.914 1.00 0.18 C ATOM 250 O PRO A 19 -2.188 -0.229 -3.047 1.00 0.26 O ATOM 251 CB PRO A 19 0.698 -0.555 -2.519 1.00 0.28 C ATOM 252 CG PRO A 19 0.609 -1.581 -3.591 1.00 0.30 C ATOM 253 CD PRO A 19 0.176 -2.868 -2.896 1.00 0.29 C ATOM 0 HA PRO A 19 -0.218 -0.633 -0.527 1.00 0.22 H new ATOM 0 HB2 PRO A 19 0.579 0.451 -2.921 1.00 0.28 H new ATOM 0 HB3 PRO A 19 1.666 -0.586 -2.019 1.00 0.28 H new ATOM 0 HG2 PRO A 19 -0.111 -1.287 -4.355 1.00 0.30 H new ATOM 0 HG3 PRO A 19 1.569 -1.710 -4.090 1.00 0.30 H new ATOM 0 HD2 PRO A 19 -0.426 -3.498 -3.552 1.00 0.29 H new ATOM 0 HD3 PRO A 19 1.032 -3.464 -2.580 1.00 0.29 H new ATOM 261 N THR A 20 -2.270 0.526 -0.935 1.00 0.15 N ATOM 262 CA THR A 20 -3.499 1.269 -1.138 1.00 0.15 C ATOM 263 C THR A 20 -3.244 2.762 -1.010 1.00 0.14 C ATOM 264 O THR A 20 -2.841 3.245 0.050 1.00 0.22 O ATOM 265 CB THR A 20 -4.538 0.840 -0.101 1.00 0.17 C ATOM 266 OG1 THR A 20 -4.143 1.322 1.173 1.00 0.20 O ATOM 267 CG2 THR A 20 -4.614 -0.682 -0.060 1.00 0.24 C ATOM 0 H THR A 20 -1.890 0.586 0.010 1.00 0.15 H new ATOM 0 HA THR A 20 -3.872 1.059 -2.140 1.00 0.15 H new ATOM 0 HB THR A 20 -5.514 1.246 -0.367 1.00 0.17 H new ATOM 0 HG1 THR A 20 -3.188 1.540 1.159 1.00 0.20 H new ATOM 0 HG21 THR A 20 -5.354 -0.990 0.679 1.00 0.24 H new ATOM 0 HG22 THR A 20 -4.903 -1.058 -1.041 1.00 0.24 H new ATOM 0 HG23 THR A 20 -3.640 -1.088 0.212 1.00 0.24 H new ATOM 275 N CYS A 21 -3.492 3.482 -2.095 1.00 0.14 N ATOM 276 CA CYS A 21 -3.311 4.932 -2.112 1.00 0.15 C ATOM 277 C CYS A 21 -4.669 5.605 -2.275 1.00 0.17 C ATOM 278 O CYS A 21 -5.341 5.434 -3.300 1.00 0.20 O ATOM 279 CB CYS A 21 -2.375 5.348 -3.249 1.00 0.18 C ATOM 280 SG CYS A 21 -0.713 5.626 -2.584 1.00 0.22 S ATOM 0 H CYS A 21 -3.819 3.088 -2.977 1.00 0.14 H new ATOM 0 HA CYS A 21 -2.859 5.245 -1.171 1.00 0.15 H new ATOM 0 HB2 CYS A 21 -2.348 4.573 -4.015 1.00 0.18 H new ATOM 0 HB3 CYS A 21 -2.745 6.255 -3.726 1.00 0.18 H new ATOM 285 N GLU A 22 -5.079 6.343 -1.253 1.00 0.19 N ATOM 286 CA GLU A 22 -6.352 7.016 -1.267 1.00 0.23 C ATOM 287 C GLU A 22 -6.214 8.391 -0.625 1.00 0.27 C ATOM 288 O GLU A 22 -5.703 8.532 0.483 1.00 0.31 O ATOM 289 CB GLU A 22 -7.405 6.170 -0.527 1.00 0.27 C ATOM 290 CG GLU A 22 -6.744 5.267 0.532 1.00 0.26 C ATOM 291 CD GLU A 22 -6.739 3.807 0.071 1.00 0.21 C ATOM 292 OE1 GLU A 22 -6.129 3.523 -0.945 1.00 0.27 O ATOM 293 OE2 GLU A 22 -7.340 2.984 0.748 1.00 0.26 O ATOM 0 H GLU A 22 -4.537 6.486 -0.401 1.00 0.19 H new ATOM 0 HA GLU A 22 -6.681 7.145 -2.298 1.00 0.23 H new ATOM 0 HB2 GLU A 22 -8.132 6.826 -0.048 1.00 0.27 H new ATOM 0 HB3 GLU A 22 -7.952 5.556 -1.243 1.00 0.27 H new ATOM 0 HG2 GLU A 22 -5.722 5.600 0.714 1.00 0.26 H new ATOM 0 HG3 GLU A 22 -7.280 5.353 1.477 1.00 0.26 H new ATOM 300 N ASN A 23 -6.646 9.395 -1.362 1.00 0.33 N ATOM 301 CA ASN A 23 -6.576 10.796 -0.919 1.00 0.40 C ATOM 302 C ASN A 23 -5.203 11.123 -0.329 1.00 0.37 C ATOM 303 O ASN A 23 -5.095 11.666 0.770 1.00 0.41 O ATOM 304 CB ASN A 23 -7.684 11.115 0.104 1.00 0.47 C ATOM 305 CG ASN A 23 -8.090 9.875 0.890 1.00 0.52 C ATOM 306 OD1 ASN A 23 -8.931 9.031 0.368 1.00 0.67 O flip ATOM 307 ND2 ASN A 23 -7.642 9.675 2.015 1.00 0.65 N flip ATOM 0 H ASN A 23 -7.058 9.275 -2.287 1.00 0.33 H new ATOM 0 HA ASN A 23 -6.730 11.421 -1.799 1.00 0.40 H new ATOM 0 HB2 ASN A 23 -7.335 11.885 0.792 1.00 0.47 H new ATOM 0 HB3 ASN A 23 -8.553 11.520 -0.414 1.00 0.47 H new ATOM 0 HD21 ASN A 23 -6.982 10.336 2.426 1.00 0.65 H new ATOM 0 HD22 ASN A 23 -7.929 8.848 2.539 1.00 0.65 H new ATOM 314 N GLU A 24 -4.160 10.787 -1.083 1.00 0.36 N ATOM 315 CA GLU A 24 -2.781 11.045 -0.667 1.00 0.37 C ATOM 316 C GLU A 24 -2.384 10.171 0.520 1.00 0.34 C ATOM 317 O GLU A 24 -1.257 10.253 1.011 1.00 0.42 O ATOM 318 CB GLU A 24 -2.586 12.530 -0.334 1.00 0.43 C ATOM 319 CG GLU A 24 -2.448 13.328 -1.637 1.00 0.51 C ATOM 320 CD GLU A 24 -3.529 12.909 -2.631 1.00 0.57 C ATOM 321 OE1 GLU A 24 -4.595 13.500 -2.599 1.00 0.67 O ATOM 322 OE2 GLU A 24 -3.277 11.997 -3.403 1.00 0.69 O ATOM 0 H GLU A 24 -4.243 10.332 -1.992 1.00 0.36 H new ATOM 0 HA GLU A 24 -2.129 10.788 -1.501 1.00 0.37 H new ATOM 0 HB2 GLU A 24 -3.433 12.899 0.244 1.00 0.43 H new ATOM 0 HB3 GLU A 24 -1.697 12.663 0.283 1.00 0.43 H new ATOM 0 HG2 GLU A 24 -2.530 14.395 -1.429 1.00 0.51 H new ATOM 0 HG3 GLU A 24 -1.462 13.162 -2.070 1.00 0.51 H new ATOM 329 N VAL A 25 -3.302 9.322 0.967 1.00 0.31 N ATOM 330 CA VAL A 25 -3.016 8.425 2.080 1.00 0.32 C ATOM 331 C VAL A 25 -2.682 7.036 1.545 1.00 0.27 C ATOM 332 O VAL A 25 -3.501 6.407 0.866 1.00 0.33 O ATOM 333 CB VAL A 25 -4.218 8.350 3.027 1.00 0.38 C ATOM 334 CG1 VAL A 25 -3.896 7.410 4.191 1.00 0.40 C ATOM 335 CG2 VAL A 25 -4.524 9.746 3.579 1.00 0.55 C ATOM 0 H VAL A 25 -4.242 9.236 0.580 1.00 0.31 H new ATOM 0 HA VAL A 25 -2.162 8.811 2.636 1.00 0.32 H new ATOM 0 HB VAL A 25 -5.083 7.974 2.480 1.00 0.38 H new ATOM 0 HG11 VAL A 25 -4.752 7.358 4.864 1.00 0.40 H new ATOM 0 HG12 VAL A 25 -3.677 6.415 3.805 1.00 0.40 H new ATOM 0 HG13 VAL A 25 -3.030 7.787 4.735 1.00 0.40 H new ATOM 0 HG21 VAL A 25 -5.379 9.692 4.253 1.00 0.55 H new ATOM 0 HG22 VAL A 25 -3.657 10.120 4.123 1.00 0.55 H new ATOM 0 HG23 VAL A 25 -4.754 10.421 2.755 1.00 0.55 H new ATOM 345 N CYS A 26 -1.471 6.568 1.833 1.00 0.27 N ATOM 346 CA CYS A 26 -1.040 5.259 1.362 1.00 0.27 C ATOM 347 C CYS A 26 -1.027 4.232 2.495 1.00 0.26 C ATOM 348 O CYS A 26 -0.446 4.466 3.557 1.00 0.31 O ATOM 349 CB CYS A 26 0.360 5.351 0.752 1.00 0.35 C ATOM 350 SG CYS A 26 1.533 4.487 1.813 1.00 0.42 S ATOM 0 H CYS A 26 -0.777 7.072 2.385 1.00 0.27 H new ATOM 0 HA CYS A 26 -1.753 4.932 0.605 1.00 0.27 H new ATOM 0 HB2 CYS A 26 0.364 4.912 -0.246 1.00 0.35 H new ATOM 0 HB3 CYS A 26 0.653 6.395 0.642 1.00 0.35 H new ATOM 355 N LYS A 27 -1.665 3.093 2.254 1.00 0.23 N ATOM 356 CA LYS A 27 -1.718 2.014 3.244 1.00 0.25 C ATOM 357 C LYS A 27 -1.628 0.662 2.542 1.00 0.23 C ATOM 358 O LYS A 27 -1.991 0.544 1.373 1.00 0.24 O ATOM 359 CB LYS A 27 -3.029 2.080 4.041 1.00 0.28 C ATOM 360 CG LYS A 27 -3.491 3.536 4.182 1.00 0.29 C ATOM 361 CD LYS A 27 -4.463 3.886 3.049 1.00 0.30 C ATOM 362 CE LYS A 27 -5.791 3.161 3.269 1.00 0.31 C ATOM 363 NZ LYS A 27 -5.912 2.043 2.293 1.00 0.24 N ATOM 0 H LYS A 27 -2.154 2.889 1.383 1.00 0.23 H new ATOM 0 HA LYS A 27 -0.877 2.132 3.928 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -3.798 1.494 3.538 1.00 0.28 H new ATOM 0 HB3 LYS A 27 -2.886 1.639 5.028 1.00 0.28 H new ATOM 0 HG2 LYS A 27 -3.976 3.681 5.147 1.00 0.29 H new ATOM 0 HG3 LYS A 27 -2.630 4.204 4.154 1.00 0.29 H new ATOM 0 HD2 LYS A 27 -4.626 4.963 3.016 1.00 0.30 H new ATOM 0 HD3 LYS A 27 -4.036 3.599 2.088 1.00 0.30 H new ATOM 0 HE2 LYS A 27 -5.844 2.776 4.288 1.00 0.31 H new ATOM 0 HE3 LYS A 27 -6.622 3.856 3.147 1.00 0.31 H new ATOM 0 HZ1 LYS A 27 -6.694 2.239 1.636 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 -5.025 1.951 1.758 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 -6.102 1.157 2.802 1.00 0.24 H new ATOM 377 N CYS A 28 -1.162 -0.364 3.244 1.00 0.26 N ATOM 378 CA CYS A 28 -1.066 -1.688 2.637 1.00 0.25 C ATOM 379 C CYS A 28 -2.232 -2.565 3.095 1.00 0.26 C ATOM 380 O CYS A 28 -2.095 -3.379 4.015 1.00 0.31 O ATOM 381 CB CYS A 28 0.273 -2.352 2.981 1.00 0.28 C ATOM 382 SG CYS A 28 0.841 -3.297 1.542 1.00 0.29 S ATOM 0 H CYS A 28 -0.850 -0.310 4.214 1.00 0.26 H new ATOM 0 HA CYS A 28 -1.118 -1.573 1.554 1.00 0.25 H new ATOM 0 HB2 CYS A 28 1.011 -1.597 3.252 1.00 0.28 H new ATOM 0 HB3 CYS A 28 0.158 -3.009 3.843 1.00 0.28 H new ATOM 387 N ASN A 29 -3.382 -2.397 2.442 1.00 0.25 N ATOM 388 CA ASN A 29 -4.580 -3.171 2.782 1.00 0.30 C ATOM 389 C ASN A 29 -5.103 -3.953 1.573 1.00 0.28 C ATOM 390 O ASN A 29 -5.274 -3.402 0.486 1.00 0.30 O ATOM 391 CB ASN A 29 -5.700 -2.250 3.299 1.00 0.36 C ATOM 392 CG ASN A 29 -5.146 -0.940 3.840 1.00 0.35 C ATOM 393 OD1 ASN A 29 -5.616 0.129 3.459 1.00 0.41 O ATOM 394 ND2 ASN A 29 -4.189 -0.954 4.719 1.00 0.49 N ATOM 0 H ASN A 29 -3.511 -1.735 1.677 1.00 0.25 H new ATOM 0 HA ASN A 29 -4.293 -3.874 3.564 1.00 0.30 H new ATOM 0 HB2 ASN A 29 -6.402 -2.042 2.492 1.00 0.36 H new ATOM 0 HB3 ASN A 29 -6.258 -2.761 4.084 1.00 0.36 H new ATOM 0 HD21 ASN A 29 -3.827 -0.077 5.093 1.00 0.49 H new ATOM 0 HD22 ASN A 29 -3.799 -1.842 5.035 1.00 0.49 H new ATOM 401 N ILE A 30 -5.379 -5.236 1.782 1.00 0.33 N ATOM 402 CA ILE A 30 -5.910 -6.088 0.715 1.00 0.34 C ATOM 403 C ILE A 30 -7.247 -5.565 0.203 1.00 0.35 C ATOM 404 O ILE A 30 -8.075 -5.067 0.964 1.00 0.38 O ATOM 405 CB ILE A 30 -6.054 -7.550 1.180 1.00 0.40 C ATOM 406 CG1 ILE A 30 -5.952 -7.636 2.709 1.00 0.43 C ATOM 407 CG2 ILE A 30 -4.977 -8.428 0.529 1.00 0.43 C ATOM 408 CD1 ILE A 30 -4.478 -7.550 3.126 1.00 0.44 C ATOM 0 H ILE A 30 -5.246 -5.710 2.675 1.00 0.33 H new ATOM 0 HA ILE A 30 -5.192 -6.060 -0.105 1.00 0.34 H new ATOM 0 HB ILE A 30 -7.034 -7.915 0.873 1.00 0.40 H new ATOM 0 HG12 ILE A 30 -6.519 -6.827 3.169 1.00 0.43 H new ATOM 0 HG13 ILE A 30 -6.387 -8.571 3.062 1.00 0.43 H new ATOM 0 HG21 ILE A 30 -5.093 -9.457 0.868 1.00 0.43 H new ATOM 0 HG22 ILE A 30 -5.082 -8.389 -0.555 1.00 0.43 H new ATOM 0 HG23 ILE A 30 -3.990 -8.062 0.811 1.00 0.43 H new ATOM 0 HD11 ILE A 30 -4.403 -7.611 4.212 1.00 0.44 H new ATOM 0 HD12 ILE A 30 -3.924 -8.375 2.677 1.00 0.44 H new ATOM 0 HD13 ILE A 30 -4.058 -6.603 2.786 1.00 0.44 H new ATOM 420 N GLY A 31 -7.430 -5.688 -1.104 1.00 0.37 N ATOM 421 CA GLY A 31 -8.653 -5.232 -1.767 1.00 0.40 C ATOM 422 C GLY A 31 -8.380 -4.050 -2.697 1.00 0.37 C ATOM 423 O GLY A 31 -9.149 -3.794 -3.621 1.00 0.43 O ATOM 0 H GLY A 31 -6.744 -6.103 -1.734 1.00 0.37 H new ATOM 0 HA2 GLY A 31 -9.086 -6.053 -2.338 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -9.389 -4.943 -1.016 1.00 0.40 H new ATOM 427 N LYS A 32 -7.274 -3.353 -2.462 1.00 0.32 N ATOM 428 CA LYS A 32 -6.895 -2.213 -3.300 1.00 0.30 C ATOM 429 C LYS A 32 -5.401 -2.286 -3.630 1.00 0.28 C ATOM 430 O LYS A 32 -4.582 -2.600 -2.764 1.00 0.38 O ATOM 431 CB LYS A 32 -7.231 -0.897 -2.580 1.00 0.31 C ATOM 432 CG LYS A 32 -7.042 0.291 -3.535 1.00 0.41 C ATOM 433 CD LYS A 32 -7.837 1.498 -3.012 1.00 0.34 C ATOM 434 CE LYS A 32 -7.439 2.766 -3.778 1.00 0.32 C ATOM 435 NZ LYS A 32 -6.157 3.294 -3.229 1.00 0.24 N ATOM 0 H LYS A 32 -6.624 -3.553 -1.702 1.00 0.32 H new ATOM 0 HA LYS A 32 -7.458 -2.247 -4.233 1.00 0.30 H new ATOM 0 HB2 LYS A 32 -8.259 -0.923 -2.219 1.00 0.31 H new ATOM 0 HB3 LYS A 32 -6.590 -0.777 -1.707 1.00 0.31 H new ATOM 0 HG2 LYS A 32 -5.985 0.544 -3.613 1.00 0.41 H new ATOM 0 HG3 LYS A 32 -7.381 0.025 -4.536 1.00 0.41 H new ATOM 0 HD2 LYS A 32 -8.906 1.316 -3.126 1.00 0.34 H new ATOM 0 HD3 LYS A 32 -7.648 1.633 -1.947 1.00 0.34 H new ATOM 0 HE2 LYS A 32 -7.329 2.544 -4.839 1.00 0.32 H new ATOM 0 HE3 LYS A 32 -8.223 3.519 -3.690 1.00 0.32 H new ATOM 0 HZ1 LYS A 32 -6.006 4.264 -3.572 1.00 0.24 H new ATOM 0 HZ2 LYS A 32 -6.199 3.297 -2.190 1.00 0.24 H new ATOM 0 HZ3 LYS A 32 -5.370 2.690 -3.541 1.00 0.24 H new ATOM 449 N LYS A 33 -5.055 -2.025 -4.889 1.00 0.26 N ATOM 450 CA LYS A 33 -3.657 -2.093 -5.315 1.00 0.25 C ATOM 451 C LYS A 33 -3.230 -0.821 -6.049 1.00 0.25 C ATOM 452 O LYS A 33 -3.619 -0.594 -7.197 1.00 0.34 O ATOM 453 CB LYS A 33 -3.456 -3.306 -6.234 1.00 0.31 C ATOM 454 CG LYS A 33 -2.420 -4.260 -5.626 1.00 0.38 C ATOM 455 CD LYS A 33 -3.080 -5.105 -4.525 1.00 0.47 C ATOM 456 CE LYS A 33 -2.460 -6.507 -4.492 1.00 0.55 C ATOM 457 NZ LYS A 33 -1.018 -6.411 -4.109 1.00 0.41 N ATOM 0 H LYS A 33 -5.713 -1.768 -5.624 1.00 0.26 H new ATOM 0 HA LYS A 33 -3.039 -2.193 -4.423 1.00 0.25 H new ATOM 0 HB2 LYS A 33 -4.403 -3.827 -6.375 1.00 0.31 H new ATOM 0 HB3 LYS A 33 -3.124 -2.976 -7.218 1.00 0.31 H new ATOM 0 HG2 LYS A 33 -2.010 -4.909 -6.400 1.00 0.38 H new ATOM 0 HG3 LYS A 33 -1.587 -3.692 -5.212 1.00 0.38 H new ATOM 0 HD2 LYS A 33 -2.952 -4.620 -3.558 1.00 0.47 H new ATOM 0 HD3 LYS A 33 -4.152 -5.178 -4.706 1.00 0.47 H new ATOM 0 HE2 LYS A 33 -2.995 -7.135 -3.779 1.00 0.55 H new ATOM 0 HE3 LYS A 33 -2.556 -6.981 -5.469 1.00 0.55 H new ATOM 0 HZ1 LYS A 33 -0.453 -7.030 -4.725 1.00 0.41 H new ATOM 0 HZ2 LYS A 33 -0.695 -5.428 -4.216 1.00 0.41 H new ATOM 0 HZ3 LYS A 33 -0.901 -6.708 -3.119 1.00 0.41 H new ATOM 471 N ASP A 34 -2.420 -0.012 -5.378 1.00 0.23 N ATOM 472 CA ASP A 34 -1.918 1.230 -5.958 1.00 0.25 C ATOM 473 C ASP A 34 -0.411 1.132 -6.214 1.00 0.33 C ATOM 474 O ASP A 34 0.122 0.039 -6.106 1.00 0.66 O ATOM 475 CB ASP A 34 -2.196 2.388 -5.003 1.00 0.27 C ATOM 476 CG ASP A 34 -3.687 2.682 -4.951 1.00 0.27 C ATOM 477 OD1 ASP A 34 -4.161 3.421 -5.794 1.00 0.43 O ATOM 478 OD2 ASP A 34 -4.334 2.178 -4.047 1.00 0.26 O ATOM 479 OXT ASP A 34 0.189 2.154 -6.511 1.00 0.73 O ATOM 0 H ASP A 34 -2.095 -0.193 -4.428 1.00 0.23 H new ATOM 0 HA ASP A 34 -2.426 1.403 -6.907 1.00 0.25 H new ATOM 0 HB2 ASP A 34 -1.832 2.141 -4.006 1.00 0.27 H new ATOM 0 HB3 ASP A 34 -1.654 3.276 -5.330 1.00 0.27 H new