USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 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 -13:sc= -2.52! USER MOD Set 1.2: A 27 LYS NZ :NH3+ -141:sc= -2.9! (180deg=-5.87!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -2.66! C(o=-2.7!,f=-11!) USER MOD Single : A 13 LYS NZ :NH3+ 154:sc= 0.306! (180deg=-0.609!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= 0.42! (180deg=-0.19!) USER MOD Single : A 23 ASN : amide:sc= -5! C(o=-5!,f=-5!) USER MOD Single : A 29 ASN : amide:sc= -0.814 K(o=-0.81,f=-3.6!) USER MOD Single : A 32 LYS NZ :NH3+ 158:sc= -0.998! (180deg=-4.81!) USER MOD Single : A 33 LYS NZ :NH3+ -102:sc= -1.83! (180deg=-9.28!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.526 7.853 -0.848 1.00 0.65 N ATOM 38 CA GLY A 4 3.748 6.831 -0.148 1.00 0.56 C ATOM 39 C GLY A 4 3.407 5.646 -1.042 1.00 0.45 C ATOM 40 O GLY A 4 3.601 4.504 -0.656 1.00 0.47 O ATOM 0 HA2 GLY A 4 4.310 6.480 0.717 1.00 0.56 H new ATOM 0 HA3 GLY A 4 2.827 7.275 0.229 1.00 0.56 H new ATOM 44 N CYS A 5 2.878 5.918 -2.230 1.00 0.40 N ATOM 45 CA CYS A 5 2.498 4.850 -3.152 1.00 0.37 C ATOM 46 C CYS A 5 3.685 3.958 -3.507 1.00 0.31 C ATOM 47 O CYS A 5 3.507 2.781 -3.811 1.00 0.35 O ATOM 48 CB CYS A 5 1.883 5.450 -4.414 1.00 0.41 C ATOM 49 SG CYS A 5 0.477 6.487 -3.938 1.00 0.39 S ATOM 0 H CYS A 5 2.703 6.861 -2.577 1.00 0.40 H new ATOM 0 HA CYS A 5 1.759 4.222 -2.654 1.00 0.37 H new ATOM 0 HB2 CYS A 5 2.624 6.042 -4.951 1.00 0.41 H new ATOM 0 HB3 CYS A 5 1.557 4.658 -5.089 1.00 0.41 H new ATOM 54 N ALA A 6 4.895 4.502 -3.435 1.00 0.27 N ATOM 55 CA ALA A 6 6.085 3.707 -3.716 1.00 0.25 C ATOM 56 C ALA A 6 6.536 3.042 -2.424 1.00 0.22 C ATOM 57 O ALA A 6 6.853 1.846 -2.380 1.00 0.24 O ATOM 58 CB ALA A 6 7.201 4.595 -4.269 1.00 0.35 C ATOM 0 H ALA A 6 5.077 5.475 -3.188 1.00 0.27 H new ATOM 0 HA ALA A 6 5.854 2.949 -4.465 1.00 0.25 H new ATOM 0 HB1 ALA A 6 8.082 3.987 -4.474 1.00 0.35 H new ATOM 0 HB2 ALA A 6 6.865 5.069 -5.191 1.00 0.35 H new ATOM 0 HB3 ALA A 6 7.452 5.362 -3.537 1.00 0.35 H new ATOM 64 N GLU A 7 6.528 3.828 -1.359 1.00 0.26 N ATOM 65 CA GLU A 7 6.900 3.319 -0.053 1.00 0.30 C ATOM 66 C GLU A 7 5.875 2.285 0.399 1.00 0.26 C ATOM 67 O GLU A 7 6.223 1.294 1.021 1.00 0.29 O ATOM 68 CB GLU A 7 6.981 4.468 0.958 1.00 0.47 C ATOM 69 CG GLU A 7 8.342 5.164 0.822 1.00 0.68 C ATOM 70 CD GLU A 7 8.812 5.699 2.169 1.00 0.64 C ATOM 71 OE1 GLU A 7 9.175 4.900 3.016 1.00 0.67 O ATOM 72 OE2 GLU A 7 8.829 6.908 2.330 1.00 0.83 O ATOM 0 H GLU A 7 6.269 4.815 -1.375 1.00 0.26 H new ATOM 0 HA GLU A 7 7.880 2.846 -0.115 1.00 0.30 H new ATOM 0 HB2 GLU A 7 6.175 5.181 0.782 1.00 0.47 H new ATOM 0 HB3 GLU A 7 6.854 4.087 1.971 1.00 0.47 H new ATOM 0 HG2 GLU A 7 9.077 4.462 0.428 1.00 0.68 H new ATOM 0 HG3 GLU A 7 8.267 5.983 0.106 1.00 0.68 H new ATOM 79 N CYS A 8 4.609 2.524 0.069 1.00 0.30 N ATOM 80 CA CYS A 8 3.534 1.606 0.443 1.00 0.37 C ATOM 81 C CYS A 8 3.942 0.157 0.192 1.00 0.31 C ATOM 82 O CYS A 8 4.057 -0.626 1.138 1.00 0.33 O ATOM 83 CB CYS A 8 2.243 1.948 -0.307 1.00 0.48 C ATOM 84 SG CYS A 8 0.938 2.193 0.910 1.00 0.60 S ATOM 0 H CYS A 8 4.301 3.343 -0.455 1.00 0.30 H new ATOM 0 HA CYS A 8 3.347 1.721 1.511 1.00 0.37 H new ATOM 0 HB2 CYS A 8 2.378 2.848 -0.907 1.00 0.48 H new ATOM 0 HB3 CYS A 8 1.977 1.144 -0.994 1.00 0.48 H new ATOM 89 N PRO A 9 4.197 -0.220 -1.039 1.00 0.32 N ATOM 90 CA PRO A 9 4.638 -1.603 -1.350 1.00 0.37 C ATOM 91 C PRO A 9 5.902 -1.932 -0.566 1.00 0.32 C ATOM 92 O PRO A 9 5.993 -2.979 0.079 1.00 0.41 O ATOM 93 CB PRO A 9 4.896 -1.610 -2.864 1.00 0.45 C ATOM 94 CG PRO A 9 4.864 -0.181 -3.307 1.00 0.42 C ATOM 95 CD PRO A 9 4.095 0.609 -2.247 1.00 0.36 C ATOM 0 HA PRO A 9 3.898 -2.354 -1.074 1.00 0.37 H new ATOM 0 HB2 PRO A 9 5.860 -2.065 -3.091 1.00 0.45 H new ATOM 0 HB3 PRO A 9 4.137 -2.195 -3.384 1.00 0.45 H new ATOM 0 HG2 PRO A 9 5.876 0.209 -3.418 1.00 0.42 H new ATOM 0 HG3 PRO A 9 4.379 -0.091 -4.279 1.00 0.42 H new ATOM 0 HD2 PRO A 9 4.531 1.596 -2.091 1.00 0.36 H new ATOM 0 HD3 PRO A 9 3.056 0.762 -2.539 1.00 0.36 H new ATOM 103 N MET A 10 6.865 -1.008 -0.595 1.00 0.25 N ATOM 104 CA MET A 10 8.107 -1.197 0.144 1.00 0.29 C ATOM 105 C MET A 10 7.815 -1.342 1.641 1.00 0.25 C ATOM 106 O MET A 10 8.543 -2.024 2.362 1.00 0.33 O ATOM 107 CB MET A 10 9.041 -0.006 -0.095 1.00 0.35 C ATOM 108 CG MET A 10 9.675 -0.107 -1.489 1.00 0.55 C ATOM 109 SD MET A 10 10.991 1.130 -1.638 1.00 1.23 S ATOM 110 CE MET A 10 11.488 0.769 -3.342 1.00 1.71 C ATOM 0 H MET A 10 6.807 -0.133 -1.116 1.00 0.25 H new ATOM 0 HA MET A 10 8.592 -2.107 -0.208 1.00 0.29 H new ATOM 0 HB2 MET A 10 8.484 0.927 -0.007 1.00 0.35 H new ATOM 0 HB3 MET A 10 9.820 0.014 0.667 1.00 0.35 H new ATOM 0 HG2 MET A 10 10.080 -1.107 -1.645 1.00 0.55 H new ATOM 0 HG3 MET A 10 8.919 0.055 -2.258 1.00 0.55 H new ATOM 0 HE1 MET A 10 12.301 1.434 -3.632 1.00 1.71 H new ATOM 0 HE2 MET A 10 11.823 -0.266 -3.412 1.00 1.71 H new ATOM 0 HE3 MET A 10 10.639 0.921 -4.009 1.00 1.71 H new ATOM 120 N HIS A 11 6.749 -0.689 2.101 1.00 0.21 N ATOM 121 CA HIS A 11 6.361 -0.738 3.506 1.00 0.24 C ATOM 122 C HIS A 11 5.629 -2.041 3.830 1.00 0.21 C ATOM 123 O HIS A 11 5.249 -2.275 4.982 1.00 0.26 O ATOM 124 CB HIS A 11 5.456 0.453 3.833 1.00 0.32 C ATOM 125 CG HIS A 11 6.292 1.671 4.107 1.00 0.41 C ATOM 126 ND1 HIS A 11 6.046 2.517 5.178 1.00 0.60 N ATOM 127 CD2 HIS A 11 7.361 2.211 3.442 1.00 0.42 C ATOM 128 CE1 HIS A 11 6.951 3.514 5.123 1.00 0.65 C ATOM 129 NE2 HIS A 11 7.775 3.375 4.081 1.00 0.54 N ATOM 0 H HIS A 11 6.138 -0.118 1.517 1.00 0.21 H new ATOM 0 HA HIS A 11 7.266 -0.692 4.112 1.00 0.24 H new ATOM 0 HB2 HIS A 11 4.779 0.646 3.001 1.00 0.32 H new ATOM 0 HB3 HIS A 11 4.837 0.223 4.700 1.00 0.32 H new ATOM 0 HD2 HIS A 11 7.814 1.795 2.554 1.00 0.42 H new ATOM 0 HE1 HIS A 11 7.004 4.325 5.834 1.00 0.65 H new ATOM 0 HE2 HIS A 11 8.543 3.990 3.812 1.00 0.54 H new ATOM 137 N CYS A 12 5.445 -2.895 2.826 1.00 0.20 N ATOM 138 CA CYS A 12 4.767 -4.173 3.043 1.00 0.22 C ATOM 139 C CYS A 12 5.799 -5.282 3.234 1.00 0.26 C ATOM 140 O CYS A 12 6.856 -5.272 2.609 1.00 0.31 O ATOM 141 CB CYS A 12 3.852 -4.515 1.870 1.00 0.25 C ATOM 142 SG CYS A 12 2.219 -4.978 2.510 1.00 0.29 S ATOM 0 H CYS A 12 5.750 -2.730 1.867 1.00 0.20 H new ATOM 0 HA CYS A 12 4.155 -4.086 3.941 1.00 0.22 H new ATOM 0 HB2 CYS A 12 3.765 -3.660 1.199 1.00 0.25 H new ATOM 0 HB3 CYS A 12 4.275 -5.335 1.289 1.00 0.25 H new ATOM 147 N LYS A 13 5.501 -6.214 4.128 1.00 0.29 N ATOM 148 CA LYS A 13 6.433 -7.306 4.429 1.00 0.36 C ATOM 149 C LYS A 13 6.068 -8.603 3.689 1.00 0.34 C ATOM 150 O LYS A 13 4.894 -8.943 3.534 1.00 0.31 O ATOM 151 CB LYS A 13 6.460 -7.545 5.944 1.00 0.45 C ATOM 152 CG LYS A 13 7.324 -6.470 6.627 1.00 0.50 C ATOM 153 CD LYS A 13 6.505 -5.180 6.836 1.00 0.43 C ATOM 154 CE LYS A 13 7.345 -3.959 6.438 1.00 0.48 C ATOM 155 NZ LYS A 13 6.599 -2.707 6.774 1.00 0.45 N ATOM 0 H LYS A 13 4.630 -6.242 4.657 1.00 0.29 H new ATOM 0 HA LYS A 13 7.423 -7.011 4.081 1.00 0.36 H new ATOM 0 HB2 LYS A 13 5.446 -7.518 6.344 1.00 0.45 H new ATOM 0 HB3 LYS A 13 6.860 -8.536 6.158 1.00 0.45 H new ATOM 0 HG2 LYS A 13 7.685 -6.839 7.587 1.00 0.50 H new ATOM 0 HG3 LYS A 13 8.202 -6.257 6.017 1.00 0.50 H new ATOM 0 HD2 LYS A 13 5.594 -5.216 6.239 1.00 0.43 H new ATOM 0 HD3 LYS A 13 6.199 -5.098 7.879 1.00 0.43 H new ATOM 0 HE2 LYS A 13 8.301 -3.976 6.961 1.00 0.48 H new ATOM 0 HE3 LYS A 13 7.565 -3.988 5.371 1.00 0.48 H new ATOM 0 HZ1 LYS A 13 7.274 -1.931 6.929 1.00 0.45 H new ATOM 0 HZ2 LYS A 13 5.963 -2.460 5.989 1.00 0.45 H new ATOM 0 HZ3 LYS A 13 6.040 -2.857 7.638 1.00 0.45 H new ATOM 169 N GLY A 14 7.106 -9.311 3.231 1.00 0.40 N ATOM 170 CA GLY A 14 6.941 -10.575 2.495 1.00 0.40 C ATOM 171 C GLY A 14 5.825 -11.437 3.072 1.00 0.36 C ATOM 172 O GLY A 14 5.645 -11.505 4.286 1.00 0.40 O ATOM 0 H GLY A 14 8.078 -9.029 3.357 1.00 0.40 H new ATOM 0 HA2 GLY A 14 6.726 -10.358 1.449 1.00 0.40 H new ATOM 0 HA3 GLY A 14 7.877 -11.132 2.519 1.00 0.40 H new ATOM 176 N LYS A 15 5.078 -12.084 2.176 1.00 0.33 N ATOM 177 CA LYS A 15 3.956 -12.952 2.559 1.00 0.33 C ATOM 178 C LYS A 15 2.657 -12.153 2.634 1.00 0.28 C ATOM 179 O LYS A 15 1.564 -12.712 2.548 1.00 0.35 O ATOM 180 CB LYS A 15 4.226 -13.632 3.906 1.00 0.38 C ATOM 181 CG LYS A 15 3.290 -14.832 4.072 1.00 0.45 C ATOM 182 CD LYS A 15 3.993 -16.097 3.564 1.00 0.67 C ATOM 183 CE LYS A 15 4.736 -16.790 4.712 1.00 1.17 C ATOM 184 NZ LYS A 15 4.658 -18.270 4.525 1.00 1.73 N ATOM 0 H LYS A 15 5.230 -12.024 1.169 1.00 0.33 H new ATOM 0 HA LYS A 15 3.854 -13.721 1.793 1.00 0.33 H new ATOM 0 HB2 LYS A 15 5.265 -13.958 3.958 1.00 0.38 H new ATOM 0 HB3 LYS A 15 4.073 -12.923 4.720 1.00 0.38 H new ATOM 0 HG2 LYS A 15 3.015 -14.951 5.120 1.00 0.45 H new ATOM 0 HG3 LYS A 15 2.367 -14.667 3.517 1.00 0.45 H new ATOM 0 HD2 LYS A 15 3.261 -16.779 3.131 1.00 0.67 H new ATOM 0 HD3 LYS A 15 4.695 -15.838 2.771 1.00 0.67 H new ATOM 0 HE2 LYS A 15 5.777 -16.469 4.734 1.00 1.17 H new ATOM 0 HE3 LYS A 15 4.296 -16.509 5.669 1.00 1.17 H new ATOM 0 HZ1 LYS A 15 5.161 -18.745 5.302 1.00 1.73 H new ATOM 0 HZ2 LYS A 15 3.662 -18.568 4.524 1.00 1.73 H new ATOM 0 HZ3 LYS A 15 5.097 -18.529 3.619 1.00 1.73 H new ATOM 198 N MET A 16 2.781 -10.839 2.782 1.00 0.25 N ATOM 199 CA MET A 16 1.609 -9.973 2.855 1.00 0.29 C ATOM 200 C MET A 16 1.811 -8.733 1.990 1.00 0.28 C ATOM 201 O MET A 16 2.458 -7.777 2.413 1.00 0.36 O ATOM 202 CB MET A 16 1.366 -9.547 4.307 1.00 0.39 C ATOM 203 CG MET A 16 0.773 -10.717 5.096 1.00 0.59 C ATOM 204 SD MET A 16 -0.615 -10.132 6.101 1.00 1.19 S ATOM 205 CE MET A 16 -0.910 -11.676 7.005 1.00 1.70 C ATOM 0 H MET A 16 3.674 -10.352 2.853 1.00 0.25 H new ATOM 0 HA MET A 16 0.745 -10.526 2.488 1.00 0.29 H new ATOM 0 HB2 MET A 16 2.302 -9.226 4.763 1.00 0.39 H new ATOM 0 HB3 MET A 16 0.688 -8.694 4.337 1.00 0.39 H new ATOM 0 HG2 MET A 16 0.437 -11.496 4.412 1.00 0.59 H new ATOM 0 HG3 MET A 16 1.536 -11.161 5.735 1.00 0.59 H new ATOM 0 HE1 MET A 16 -1.742 -11.540 7.696 1.00 1.70 H new ATOM 0 HE2 MET A 16 -1.151 -12.471 6.299 1.00 1.70 H new ATOM 0 HE3 MET A 16 -0.014 -11.947 7.564 1.00 1.70 H new ATOM 215 N ALA A 17 1.248 -8.744 0.784 1.00 0.26 N ATOM 216 CA ALA A 17 1.380 -7.598 -0.116 1.00 0.28 C ATOM 217 C ALA A 17 0.023 -7.152 -0.640 1.00 0.26 C ATOM 218 O ALA A 17 -0.731 -7.939 -1.211 1.00 0.31 O ATOM 219 CB ALA A 17 2.298 -7.939 -1.286 1.00 0.37 C ATOM 0 H ALA A 17 0.703 -9.521 0.410 1.00 0.26 H new ATOM 0 HA ALA A 17 1.817 -6.778 0.454 1.00 0.28 H new ATOM 0 HB1 ALA A 17 2.384 -7.075 -1.945 1.00 0.37 H new ATOM 0 HB2 ALA A 17 3.285 -8.207 -0.908 1.00 0.37 H new ATOM 0 HB3 ALA A 17 1.882 -8.779 -1.842 1.00 0.37 H new ATOM 225 N LYS A 18 -0.276 -5.880 -0.415 1.00 0.24 N ATOM 226 CA LYS A 18 -1.546 -5.296 -0.840 1.00 0.23 C ATOM 227 C LYS A 18 -1.459 -3.761 -0.828 1.00 0.21 C ATOM 228 O LYS A 18 -1.902 -3.117 0.120 1.00 0.23 O ATOM 229 CB LYS A 18 -2.636 -5.773 0.113 1.00 0.25 C ATOM 230 CG LYS A 18 -2.175 -5.549 1.556 1.00 0.24 C ATOM 231 CD LYS A 18 -1.529 -6.825 2.111 1.00 0.26 C ATOM 232 CE LYS A 18 -1.630 -6.830 3.639 1.00 0.28 C ATOM 233 NZ LYS A 18 -0.921 -5.638 4.189 1.00 0.32 N ATOM 0 H LYS A 18 0.346 -5.227 0.062 1.00 0.24 H new ATOM 0 HA LYS A 18 -1.778 -5.611 -1.857 1.00 0.23 H new ATOM 0 HB2 LYS A 18 -3.563 -5.230 -0.074 1.00 0.25 H new ATOM 0 HB3 LYS A 18 -2.846 -6.829 -0.055 1.00 0.25 H new ATOM 0 HG2 LYS A 18 -1.462 -4.726 1.594 1.00 0.24 H new ATOM 0 HG3 LYS A 18 -3.024 -5.263 2.176 1.00 0.24 H new ATOM 0 HD2 LYS A 18 -2.026 -7.704 1.701 1.00 0.26 H new ATOM 0 HD3 LYS A 18 -0.484 -6.878 1.805 1.00 0.26 H new ATOM 0 HE2 LYS A 18 -2.676 -6.817 3.945 1.00 0.28 H new ATOM 0 HE3 LYS A 18 -1.192 -7.744 4.040 1.00 0.28 H new ATOM 0 HZ1 LYS A 18 -0.782 -5.759 5.213 1.00 0.32 H new ATOM 0 HZ2 LYS A 18 0.003 -5.538 3.723 1.00 0.32 H new ATOM 0 HZ3 LYS A 18 -1.490 -4.785 4.015 1.00 0.32 H new ATOM 247 N PRO A 19 -0.874 -3.171 -1.839 1.00 0.26 N ATOM 248 CA PRO A 19 -0.696 -1.685 -1.912 1.00 0.29 C ATOM 249 C PRO A 19 -1.989 -0.907 -2.200 1.00 0.23 C ATOM 250 O PRO A 19 -2.690 -1.174 -3.177 1.00 0.31 O ATOM 251 CB PRO A 19 0.338 -1.499 -3.028 1.00 0.42 C ATOM 252 CG PRO A 19 0.291 -2.740 -3.863 1.00 0.54 C ATOM 253 CD PRO A 19 -0.327 -3.857 -3.017 1.00 0.36 C ATOM 0 HA PRO A 19 -0.379 -1.281 -0.950 1.00 0.29 H new ATOM 0 HB2 PRO A 19 0.107 -0.619 -3.628 1.00 0.42 H new ATOM 0 HB3 PRO A 19 1.334 -1.349 -2.612 1.00 0.42 H new ATOM 0 HG2 PRO A 19 -0.301 -2.572 -4.763 1.00 0.54 H new ATOM 0 HG3 PRO A 19 1.293 -3.019 -4.188 1.00 0.54 H new ATOM 0 HD2 PRO A 19 -1.107 -4.385 -3.566 1.00 0.36 H new ATOM 0 HD3 PRO A 19 0.420 -4.598 -2.733 1.00 0.36 H new ATOM 261 N THR A 20 -2.285 0.066 -1.327 1.00 0.21 N ATOM 262 CA THR A 20 -3.483 0.901 -1.468 1.00 0.18 C ATOM 263 C THR A 20 -3.129 2.391 -1.374 1.00 0.18 C ATOM 264 O THR A 20 -2.618 2.852 -0.352 1.00 0.25 O ATOM 265 CB THR A 20 -4.499 0.564 -0.363 1.00 0.20 C ATOM 266 OG1 THR A 20 -3.974 0.937 0.901 1.00 0.22 O ATOM 267 CG2 THR A 20 -4.794 -0.928 -0.350 1.00 0.28 C ATOM 0 H THR A 20 -1.710 0.293 -0.516 1.00 0.21 H new ATOM 0 HA THR A 20 -3.916 0.696 -2.447 1.00 0.18 H new ATOM 0 HB THR A 20 -5.419 1.113 -0.562 1.00 0.20 H new ATOM 0 HG1 THR A 20 -3.015 1.121 0.816 1.00 0.22 H new ATOM 0 HG21 THR A 20 -5.514 -1.150 0.437 1.00 0.28 H new ATOM 0 HG22 THR A 20 -5.207 -1.226 -1.314 1.00 0.28 H new ATOM 0 HG23 THR A 20 -3.872 -1.480 -0.164 1.00 0.28 H new ATOM 275 N CYS A 21 -3.435 3.139 -2.439 1.00 0.14 N ATOM 276 CA CYS A 21 -3.186 4.590 -2.476 1.00 0.15 C ATOM 277 C CYS A 21 -4.479 5.341 -2.779 1.00 0.17 C ATOM 278 O CYS A 21 -5.099 5.137 -3.830 1.00 0.21 O ATOM 279 CB CYS A 21 -2.111 4.949 -3.514 1.00 0.19 C ATOM 280 SG CYS A 21 -0.565 5.329 -2.650 1.00 0.25 S ATOM 0 H CYS A 21 -3.856 2.766 -3.290 1.00 0.14 H new ATOM 0 HA CYS A 21 -2.819 4.890 -1.494 1.00 0.15 H new ATOM 0 HB2 CYS A 21 -1.962 4.119 -4.205 1.00 0.19 H new ATOM 0 HB3 CYS A 21 -2.431 5.805 -4.108 1.00 0.19 H new ATOM 285 N GLU A 22 -4.900 6.184 -1.840 1.00 0.25 N ATOM 286 CA GLU A 22 -6.126 6.932 -1.987 1.00 0.33 C ATOM 287 C GLU A 22 -5.957 8.345 -1.432 1.00 0.42 C ATOM 288 O GLU A 22 -5.620 8.540 -0.267 1.00 0.48 O ATOM 289 CB GLU A 22 -7.271 6.202 -1.266 1.00 0.45 C ATOM 290 CG GLU A 22 -6.743 5.493 -0.005 1.00 0.43 C ATOM 291 CD GLU A 22 -6.551 3.995 -0.255 1.00 0.34 C ATOM 292 OE1 GLU A 22 -5.881 3.640 -1.208 1.00 0.35 O ATOM 293 OE2 GLU A 22 -7.061 3.212 0.527 1.00 0.39 O ATOM 0 H GLU A 22 -4.401 6.360 -0.968 1.00 0.25 H new ATOM 0 HA GLU A 22 -6.370 7.009 -3.047 1.00 0.33 H new ATOM 0 HB2 GLU A 22 -8.050 6.914 -0.992 1.00 0.45 H new ATOM 0 HB3 GLU A 22 -7.727 5.474 -1.937 1.00 0.45 H new ATOM 0 HG2 GLU A 22 -5.795 5.939 0.297 1.00 0.43 H new ATOM 0 HG3 GLU A 22 -7.442 5.641 0.819 1.00 0.43 H new ATOM 300 N ASN A 23 -6.183 9.313 -2.298 1.00 0.53 N ATOM 301 CA ASN A 23 -6.067 10.736 -1.951 1.00 0.69 C ATOM 302 C ASN A 23 -4.767 11.032 -1.203 1.00 0.73 C ATOM 303 O ASN A 23 -4.769 11.650 -0.136 1.00 0.83 O ATOM 304 CB ASN A 23 -7.287 11.196 -1.134 1.00 0.84 C ATOM 305 CG ASN A 23 -7.384 10.461 0.198 1.00 0.91 C ATOM 306 OD1 ASN A 23 -8.317 9.691 0.416 1.00 0.99 O ATOM 307 ND2 ASN A 23 -6.485 10.662 1.110 1.00 1.06 N ATOM 0 H ASN A 23 -6.453 9.146 -3.267 1.00 0.53 H new ATOM 0 HA ASN A 23 -6.041 11.301 -2.883 1.00 0.69 H new ATOM 0 HB2 ASN A 23 -7.220 12.269 -0.953 1.00 0.84 H new ATOM 0 HB3 ASN A 23 -8.196 11.026 -1.711 1.00 0.84 H new ATOM 0 HD21 ASN A 23 -6.552 10.181 2.007 1.00 1.06 H new ATOM 0 HD22 ASN A 23 -5.710 11.301 0.930 1.00 1.06 H new ATOM 314 N GLU A 24 -3.662 10.592 -1.789 1.00 0.68 N ATOM 315 CA GLU A 24 -2.335 10.806 -1.215 1.00 0.75 C ATOM 316 C GLU A 24 -2.118 9.954 0.035 1.00 0.71 C ATOM 317 O GLU A 24 -1.012 9.910 0.576 1.00 0.86 O ATOM 318 CB GLU A 24 -2.120 12.292 -0.898 1.00 0.88 C ATOM 319 CG GLU A 24 -2.396 13.136 -2.155 1.00 1.15 C ATOM 320 CD GLU A 24 -1.783 12.482 -3.391 1.00 1.41 C ATOM 321 OE1 GLU A 24 -2.420 11.598 -3.950 1.00 1.71 O ATOM 322 OE2 GLU A 24 -0.692 12.879 -3.766 1.00 1.51 O ATOM 0 H GLU A 24 -3.656 10.079 -2.671 1.00 0.68 H new ATOM 0 HA GLU A 24 -1.600 10.495 -1.957 1.00 0.75 H new ATOM 0 HB2 GLU A 24 -2.782 12.600 -0.089 1.00 0.88 H new ATOM 0 HB3 GLU A 24 -1.099 12.456 -0.555 1.00 0.88 H new ATOM 0 HG2 GLU A 24 -3.471 13.250 -2.293 1.00 1.15 H new ATOM 0 HG3 GLU A 24 -1.984 14.137 -2.025 1.00 1.15 H new ATOM 329 N VAL A 25 -3.156 9.250 0.475 1.00 0.60 N ATOM 330 CA VAL A 25 -3.028 8.385 1.643 1.00 0.59 C ATOM 331 C VAL A 25 -2.813 6.947 1.178 1.00 0.40 C ATOM 332 O VAL A 25 -3.660 6.371 0.493 1.00 0.48 O ATOM 333 CB VAL A 25 -4.286 8.480 2.518 1.00 0.72 C ATOM 334 CG1 VAL A 25 -4.208 7.450 3.651 1.00 0.71 C ATOM 335 CG2 VAL A 25 -4.384 9.884 3.122 1.00 0.97 C ATOM 0 H VAL A 25 -4.082 9.260 0.048 1.00 0.60 H new ATOM 0 HA VAL A 25 -2.174 8.705 2.240 1.00 0.59 H new ATOM 0 HB VAL A 25 -5.164 8.281 1.904 1.00 0.72 H new ATOM 0 HG11 VAL A 25 -5.103 7.521 4.269 1.00 0.71 H new ATOM 0 HG12 VAL A 25 -4.138 6.448 3.228 1.00 0.71 H new ATOM 0 HG13 VAL A 25 -3.328 7.648 4.263 1.00 0.71 H new ATOM 0 HG21 VAL A 25 -5.277 9.951 3.743 1.00 0.97 H new ATOM 0 HG22 VAL A 25 -3.502 10.080 3.732 1.00 0.97 H new ATOM 0 HG23 VAL A 25 -4.443 10.621 2.321 1.00 0.97 H new ATOM 345 N CYS A 26 -1.659 6.380 1.520 1.00 0.30 N ATOM 346 CA CYS A 26 -1.344 5.020 1.101 1.00 0.25 C ATOM 347 C CYS A 26 -1.320 4.045 2.275 1.00 0.22 C ATOM 348 O CYS A 26 -0.986 4.410 3.403 1.00 0.26 O ATOM 349 CB CYS A 26 0.017 4.985 0.409 1.00 0.44 C ATOM 350 SG CYS A 26 1.194 4.112 1.459 1.00 0.56 S ATOM 0 H CYS A 26 -0.936 6.835 2.078 1.00 0.30 H new ATOM 0 HA CYS A 26 -2.131 4.711 0.413 1.00 0.25 H new ATOM 0 HB2 CYS A 26 -0.066 4.487 -0.557 1.00 0.44 H new ATOM 0 HB3 CYS A 26 0.366 5.999 0.216 1.00 0.44 H new ATOM 355 N LYS A 27 -1.662 2.792 1.984 1.00 0.20 N ATOM 356 CA LYS A 27 -1.665 1.735 2.996 1.00 0.21 C ATOM 357 C LYS A 27 -1.519 0.372 2.321 1.00 0.20 C ATOM 358 O LYS A 27 -1.810 0.229 1.131 1.00 0.25 O ATOM 359 CB LYS A 27 -2.973 1.740 3.799 1.00 0.26 C ATOM 360 CG LYS A 27 -3.568 3.153 3.875 1.00 0.29 C ATOM 361 CD LYS A 27 -5.061 3.070 4.222 1.00 0.31 C ATOM 362 CE LYS A 27 -5.792 2.172 3.217 1.00 0.29 C ATOM 363 NZ LYS A 27 -5.313 2.475 1.839 1.00 0.28 N ATOM 0 H LYS A 27 -1.942 2.482 1.053 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.830 1.919 3.671 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -3.691 1.064 3.335 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -2.787 1.365 4.806 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -3.042 3.739 4.629 1.00 0.29 H new ATOM 0 HG3 LYS A 27 -3.435 3.666 2.922 1.00 0.29 H new ATOM 0 HD2 LYS A 27 -5.186 2.675 5.230 1.00 0.31 H new ATOM 0 HD3 LYS A 27 -5.499 4.068 4.214 1.00 0.31 H new ATOM 0 HE2 LYS A 27 -5.613 1.123 3.453 1.00 0.29 H new ATOM 0 HE3 LYS A 27 -6.868 2.335 3.283 1.00 0.29 H new ATOM 0 HZ1 LYS A 27 -6.115 2.444 1.178 1.00 0.28 H new ATOM 0 HZ2 LYS A 27 -4.886 3.423 1.821 1.00 0.28 H new ATOM 0 HZ3 LYS A 27 -4.603 1.770 1.555 1.00 0.28 H new ATOM 377 N CYS A 28 -1.102 -0.634 3.080 1.00 0.20 N ATOM 378 CA CYS A 28 -0.967 -1.972 2.518 1.00 0.19 C ATOM 379 C CYS A 28 -2.155 -2.841 2.943 1.00 0.20 C ATOM 380 O CYS A 28 -2.044 -3.659 3.862 1.00 0.26 O ATOM 381 CB CYS A 28 0.350 -2.617 2.957 1.00 0.23 C ATOM 382 SG CYS A 28 0.943 -3.691 1.622 1.00 0.30 S ATOM 0 H CYS A 28 -0.856 -0.553 4.067 1.00 0.20 H new ATOM 0 HA CYS A 28 -0.958 -1.891 1.431 1.00 0.19 H new ATOM 0 HB2 CYS A 28 1.090 -1.849 3.182 1.00 0.23 H new ATOM 0 HB3 CYS A 28 0.202 -3.195 3.870 1.00 0.23 H new ATOM 387 N ASN A 29 -3.292 -2.655 2.269 1.00 0.21 N ATOM 388 CA ASN A 29 -4.504 -3.417 2.588 1.00 0.24 C ATOM 389 C ASN A 29 -5.139 -4.027 1.331 1.00 0.23 C ATOM 390 O ASN A 29 -5.184 -3.401 0.279 1.00 0.29 O ATOM 391 CB ASN A 29 -5.521 -2.505 3.281 1.00 0.32 C ATOM 392 CG ASN A 29 -4.910 -1.887 4.534 1.00 0.37 C ATOM 393 OD1 ASN A 29 -4.246 -0.856 4.457 1.00 0.60 O ATOM 394 ND2 ASN A 29 -5.101 -2.451 5.690 1.00 0.66 N ATOM 0 H ASN A 29 -3.400 -1.989 1.504 1.00 0.21 H new ATOM 0 HA ASN A 29 -4.218 -4.233 3.252 1.00 0.24 H new ATOM 0 HB2 ASN A 29 -5.839 -1.718 2.597 1.00 0.32 H new ATOM 0 HB3 ASN A 29 -6.411 -3.076 3.546 1.00 0.32 H new ATOM 0 HD21 ASN A 29 -4.700 -2.038 6.532 1.00 0.66 H new ATOM 0 HD22 ASN A 29 -5.652 -3.307 5.755 1.00 0.66 H new ATOM 401 N ILE A 30 -5.641 -5.249 1.454 1.00 0.23 N ATOM 402 CA ILE A 30 -6.287 -5.920 0.322 1.00 0.25 C ATOM 403 C ILE A 30 -7.693 -5.372 0.094 1.00 0.29 C ATOM 404 O ILE A 30 -8.417 -5.058 1.039 1.00 0.32 O ATOM 405 CB ILE A 30 -6.341 -7.449 0.514 1.00 0.28 C ATOM 406 CG1 ILE A 30 -6.070 -7.812 1.977 1.00 0.28 C ATOM 407 CG2 ILE A 30 -5.305 -8.129 -0.388 1.00 0.33 C ATOM 408 CD1 ILE A 30 -4.579 -7.624 2.265 1.00 0.30 C ATOM 0 H ILE A 30 -5.617 -5.795 2.315 1.00 0.23 H new ATOM 0 HA ILE A 30 -5.679 -5.714 -0.559 1.00 0.25 H new ATOM 0 HB ILE A 30 -7.337 -7.798 0.242 1.00 0.28 H new ATOM 0 HG12 ILE A 30 -6.664 -7.182 2.638 1.00 0.28 H new ATOM 0 HG13 ILE A 30 -6.364 -8.844 2.170 1.00 0.28 H new ATOM 0 HG21 ILE A 30 -5.351 -9.209 -0.245 1.00 0.33 H new ATOM 0 HG22 ILE A 30 -5.518 -7.891 -1.430 1.00 0.33 H new ATOM 0 HG23 ILE A 30 -4.308 -7.771 -0.131 1.00 0.33 H new ATOM 0 HD11 ILE A 30 -4.374 -7.880 3.305 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -3.997 -8.273 1.610 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -4.302 -6.585 2.086 1.00 0.30 H new ATOM 420 N GLY A 31 -8.059 -5.266 -1.179 1.00 0.32 N ATOM 421 CA GLY A 31 -9.377 -4.755 -1.568 1.00 0.37 C ATOM 422 C GLY A 31 -9.286 -3.413 -2.296 1.00 0.37 C ATOM 423 O GLY A 31 -10.202 -3.036 -3.024 1.00 0.44 O ATOM 0 H GLY A 31 -7.462 -5.527 -1.964 1.00 0.32 H new ATOM 0 HA2 GLY A 31 -9.871 -5.483 -2.212 1.00 0.37 H new ATOM 0 HA3 GLY A 31 -9.998 -4.643 -0.679 1.00 0.37 H new ATOM 427 N LYS A 32 -8.176 -2.710 -2.111 1.00 0.33 N ATOM 428 CA LYS A 32 -7.972 -1.422 -2.771 1.00 0.34 C ATOM 429 C LYS A 32 -6.604 -1.398 -3.453 1.00 0.30 C ATOM 430 O LYS A 32 -5.621 -1.900 -2.914 1.00 0.30 O ATOM 431 CB LYS A 32 -8.100 -0.280 -1.743 1.00 0.37 C ATOM 432 CG LYS A 32 -7.370 0.986 -2.231 1.00 0.32 C ATOM 433 CD LYS A 32 -8.111 1.601 -3.428 1.00 0.41 C ATOM 434 CE LYS A 32 -7.694 3.067 -3.611 1.00 0.38 C ATOM 435 NZ LYS A 32 -6.218 3.199 -3.436 1.00 0.30 N ATOM 0 H LYS A 32 -7.405 -3.006 -1.513 1.00 0.33 H new ATOM 0 HA LYS A 32 -8.736 -1.280 -3.535 1.00 0.34 H new ATOM 0 HB2 LYS A 32 -9.153 -0.055 -1.574 1.00 0.37 H new ATOM 0 HB3 LYS A 32 -7.684 -0.598 -0.787 1.00 0.37 H new ATOM 0 HG2 LYS A 32 -7.307 1.713 -1.421 1.00 0.32 H new ATOM 0 HG3 LYS A 32 -6.348 0.737 -2.516 1.00 0.32 H new ATOM 0 HD2 LYS A 32 -7.888 1.036 -4.333 1.00 0.41 H new ATOM 0 HD3 LYS A 32 -9.188 1.538 -3.270 1.00 0.41 H new ATOM 0 HE2 LYS A 32 -7.984 3.416 -4.602 1.00 0.38 H new ATOM 0 HE3 LYS A 32 -8.213 3.695 -2.887 1.00 0.38 H new ATOM 0 HZ1 LYS A 32 -5.888 4.065 -3.908 1.00 0.30 H new ATOM 0 HZ2 LYS A 32 -5.992 3.250 -2.422 1.00 0.30 H new ATOM 0 HZ3 LYS A 32 -5.744 2.374 -3.855 1.00 0.30 H new ATOM 449 N LYS A 33 -6.554 -0.823 -4.648 1.00 0.34 N ATOM 450 CA LYS A 33 -5.309 -0.744 -5.409 1.00 0.32 C ATOM 451 C LYS A 33 -4.549 0.543 -5.089 1.00 0.26 C ATOM 452 O LYS A 33 -5.119 1.503 -4.548 1.00 0.28 O ATOM 453 CB LYS A 33 -5.615 -0.811 -6.911 1.00 0.41 C ATOM 454 CG LYS A 33 -6.215 0.524 -7.381 1.00 0.49 C ATOM 455 CD LYS A 33 -5.148 1.335 -8.130 1.00 0.54 C ATOM 456 CE LYS A 33 -5.539 2.815 -8.156 1.00 0.68 C ATOM 457 NZ LYS A 33 -4.306 3.650 -8.106 1.00 0.49 N ATOM 0 H LYS A 33 -7.360 -0.404 -5.113 1.00 0.34 H new ATOM 0 HA LYS A 33 -4.680 -1.588 -5.127 1.00 0.32 H new ATOM 0 HB2 LYS A 33 -4.703 -1.026 -7.468 1.00 0.41 H new ATOM 0 HB3 LYS A 33 -6.312 -1.625 -7.113 1.00 0.41 H new ATOM 0 HG2 LYS A 33 -7.070 0.341 -8.032 1.00 0.49 H new ATOM 0 HG3 LYS A 33 -6.582 1.090 -6.525 1.00 0.49 H new ATOM 0 HD2 LYS A 33 -4.180 1.214 -7.644 1.00 0.54 H new ATOM 0 HD3 LYS A 33 -5.042 0.960 -9.148 1.00 0.54 H new ATOM 0 HE2 LYS A 33 -6.106 3.037 -9.060 1.00 0.68 H new ATOM 0 HE3 LYS A 33 -6.184 3.048 -7.309 1.00 0.68 H new ATOM 0 HZ1 LYS A 33 -4.175 4.019 -7.142 1.00 0.49 H new ATOM 0 HZ2 LYS A 33 -3.483 3.071 -8.369 1.00 0.49 H new ATOM 0 HZ3 LYS A 33 -4.397 4.444 -8.771 1.00 0.49 H new ATOM 471 N ASP A 34 -3.265 0.558 -5.427 1.00 0.26 N ATOM 472 CA ASP A 34 -2.439 1.730 -5.182 1.00 0.23 C ATOM 473 C ASP A 34 -2.694 2.782 -6.263 1.00 0.32 C ATOM 474 O ASP A 34 -3.411 3.735 -5.980 1.00 0.47 O ATOM 475 CB ASP A 34 -0.959 1.334 -5.151 1.00 0.28 C ATOM 476 CG ASP A 34 -0.287 1.947 -3.927 1.00 0.32 C ATOM 477 OD1 ASP A 34 -0.510 1.449 -2.838 1.00 0.62 O ATOM 478 OD2 ASP A 34 0.434 2.909 -4.095 1.00 0.82 O ATOM 479 OXT ASP A 34 -2.203 2.612 -7.371 1.00 0.50 O ATOM 0 H ASP A 34 -2.778 -0.222 -5.868 1.00 0.26 H new ATOM 0 HA ASP A 34 -2.701 2.156 -4.214 1.00 0.23 H new ATOM 0 HB2 ASP A 34 -0.864 0.248 -5.124 1.00 0.28 H new ATOM 0 HB3 ASP A 34 -0.462 1.675 -6.059 1.00 0.28 H new