USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 2 LYS NZ :NH3+ 151:sc= 1.11! (180deg=-0.27!) USER MOD Set 1.2: A 7 SER OG : rot -125:sc= 0.712 USER MOD Set 2.1: A 1 CYS N :NH3+ -174:sc= 0.829 (180deg=0) USER MOD Set 2.2: A 14 ASN : amide:sc= 0.984 K(o=1.8,f=-14!) USER MOD Single : A 3 GLN : amide:sc= 0.371 K(o=0.37,f=-5.1!) USER MOD Single : A 12 SER OG : rot -91:sc= 1.19 USER MOD Single : A 13 GLN : amide:sc= -0.825 K(o=-0.83,f=-4.8) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.675 -3.659 -4.250 1.00 0.63 N ATOM 2 CA CYS A 1 -4.803 -4.738 -3.685 1.00 0.64 C ATOM 3 C CYS A 1 -3.504 -4.841 -4.487 1.00 0.57 C ATOM 4 O CYS A 1 -3.511 -5.222 -5.641 1.00 0.72 O ATOM 5 CB CYS A 1 -5.610 -6.036 -3.814 1.00 0.79 C ATOM 6 SG CYS A 1 -5.129 -7.172 -2.490 1.00 1.08 S ATOM 0 H1 CYS A 1 -6.506 -3.529 -3.639 1.00 0.63 H new ATOM 0 H2 CYS A 1 -5.139 -2.769 -4.299 1.00 0.63 H new ATOM 0 H3 CYS A 1 -5.986 -3.929 -5.205 1.00 0.63 H new ATOM 0 HA CYS A 1 -4.530 -4.535 -2.649 1.00 0.64 H new ATOM 0 HB2 CYS A 1 -6.677 -5.822 -3.755 1.00 0.79 H new ATOM 0 HB3 CYS A 1 -5.430 -6.495 -4.786 1.00 0.79 H new ATOM 13 N LYS A 2 -2.396 -4.501 -3.888 1.00 0.51 N ATOM 14 CA LYS A 2 -1.093 -4.574 -4.615 1.00 0.55 C ATOM 15 C LYS A 2 -0.112 -5.469 -3.849 1.00 0.56 C ATOM 16 O LYS A 2 -0.203 -5.609 -2.645 1.00 0.58 O ATOM 17 CB LYS A 2 -0.598 -3.124 -4.656 1.00 0.54 C ATOM 18 CG LYS A 2 -0.044 -2.799 -6.045 1.00 0.70 C ATOM 19 CD LYS A 2 -1.142 -2.981 -7.100 1.00 0.86 C ATOM 20 CE LYS A 2 -1.076 -1.843 -8.123 1.00 1.01 C ATOM 21 NZ LYS A 2 0.241 -2.005 -8.809 1.00 1.03 N ATOM 0 H LYS A 2 -2.335 -4.175 -2.924 1.00 0.51 H new ATOM 0 HA LYS A 2 -1.187 -5.002 -5.613 1.00 0.55 H new ATOM 0 HB2 LYS A 2 -1.416 -2.445 -4.414 1.00 0.54 H new ATOM 0 HB3 LYS A 2 0.175 -2.974 -3.903 1.00 0.54 H new ATOM 0 HG2 LYS A 2 0.328 -1.775 -6.067 1.00 0.70 H new ATOM 0 HG3 LYS A 2 0.801 -3.450 -6.271 1.00 0.70 H new ATOM 0 HD2 LYS A 2 -1.020 -3.941 -7.602 1.00 0.86 H new ATOM 0 HD3 LYS A 2 -2.121 -2.994 -6.620 1.00 0.86 H new ATOM 0 HE2 LYS A 2 -1.900 -1.905 -8.834 1.00 1.01 H new ATOM 0 HE3 LYS A 2 -1.148 -0.871 -7.635 1.00 1.01 H new ATOM 0 HZ1 LYS A 2 0.175 -1.637 -9.779 1.00 1.03 H new ATOM 0 HZ2 LYS A 2 0.971 -1.478 -8.288 1.00 1.03 H new ATOM 0 HZ3 LYS A 2 0.496 -3.013 -8.838 1.00 1.03 H new ATOM 35 N GLN A 3 0.823 -6.077 -4.533 1.00 0.66 N ATOM 36 CA GLN A 3 1.808 -6.961 -3.833 1.00 0.73 C ATOM 37 C GLN A 3 2.725 -6.123 -2.929 1.00 0.64 C ATOM 38 O GLN A 3 2.886 -4.928 -3.123 1.00 0.58 O ATOM 39 CB GLN A 3 2.618 -7.634 -4.948 1.00 0.87 C ATOM 40 CG GLN A 3 2.650 -9.152 -4.721 1.00 1.04 C ATOM 41 CD GLN A 3 3.709 -9.499 -3.670 1.00 1.02 C ATOM 42 OE1 GLN A 3 3.509 -9.278 -2.494 1.00 1.04 O ATOM 43 NE2 GLN A 3 4.831 -10.040 -4.042 1.00 1.19 N ATOM 0 H GLN A 3 0.948 -6.001 -5.542 1.00 0.66 H new ATOM 0 HA GLN A 3 1.316 -7.695 -3.195 1.00 0.73 H new ATOM 0 HB2 GLN A 3 2.174 -7.411 -5.918 1.00 0.87 H new ATOM 0 HB3 GLN A 3 3.633 -7.237 -4.963 1.00 0.87 H new ATOM 0 HG2 GLN A 3 1.671 -9.500 -4.392 1.00 1.04 H new ATOM 0 HG3 GLN A 3 2.873 -9.664 -5.657 1.00 1.04 H new ATOM 0 HE21 GLN A 3 5.004 -10.228 -5.030 1.00 1.19 H new ATOM 0 HE22 GLN A 3 5.538 -10.277 -3.346 1.00 1.19 H new ATOM 52 N ALA A 4 3.336 -6.738 -1.950 1.00 0.68 N ATOM 53 CA ALA A 4 4.250 -5.979 -1.040 1.00 0.62 C ATOM 54 C ALA A 4 5.378 -5.335 -1.860 1.00 0.60 C ATOM 55 O ALA A 4 6.101 -6.005 -2.573 1.00 0.71 O ATOM 56 CB ALA A 4 4.810 -7.023 -0.067 1.00 0.71 C ATOM 0 H ALA A 4 3.243 -7.732 -1.740 1.00 0.68 H new ATOM 0 HA ALA A 4 3.739 -5.175 -0.510 1.00 0.62 H new ATOM 0 HB1 ALA A 4 5.491 -6.539 0.633 1.00 0.71 H new ATOM 0 HB2 ALA A 4 3.990 -7.484 0.484 1.00 0.71 H new ATOM 0 HB3 ALA A 4 5.348 -7.789 -0.625 1.00 0.71 H new ATOM 62 N GLY A 5 5.522 -4.037 -1.771 1.00 0.55 N ATOM 63 CA GLY A 5 6.594 -3.341 -2.550 1.00 0.58 C ATOM 64 C GLY A 5 6.156 -3.109 -4.006 1.00 0.61 C ATOM 65 O GLY A 5 6.920 -2.599 -4.801 1.00 0.75 O ATOM 0 H GLY A 5 4.944 -3.428 -1.192 1.00 0.55 H new ATOM 0 HA2 GLY A 5 6.828 -2.386 -2.080 1.00 0.58 H new ATOM 0 HA3 GLY A 5 7.507 -3.937 -2.532 1.00 0.58 H new ATOM 69 N GLU A 6 4.944 -3.471 -4.369 1.00 0.57 N ATOM 70 CA GLU A 6 4.495 -3.259 -5.776 1.00 0.65 C ATOM 71 C GLU A 6 4.146 -1.781 -6.001 1.00 0.61 C ATOM 72 O GLU A 6 4.839 -1.073 -6.704 1.00 0.67 O ATOM 73 CB GLU A 6 3.268 -4.162 -5.960 1.00 0.75 C ATOM 74 CG GLU A 6 3.137 -4.563 -7.439 1.00 0.90 C ATOM 75 CD GLU A 6 1.675 -4.871 -7.777 1.00 0.98 C ATOM 76 OE1 GLU A 6 1.076 -5.675 -7.083 1.00 1.03 O ATOM 77 OE2 GLU A 6 1.173 -4.285 -8.725 1.00 1.05 O ATOM 0 H GLU A 6 4.255 -3.901 -3.752 1.00 0.57 H new ATOM 0 HA GLU A 6 5.271 -3.507 -6.500 1.00 0.65 H new ATOM 0 HB2 GLU A 6 3.363 -5.053 -5.339 1.00 0.75 H new ATOM 0 HB3 GLU A 6 2.368 -3.640 -5.633 1.00 0.75 H new ATOM 0 HG2 GLU A 6 3.503 -3.757 -8.075 1.00 0.90 H new ATOM 0 HG3 GLU A 6 3.757 -5.436 -7.643 1.00 0.90 H new ATOM 84 N SER A 7 3.084 -1.309 -5.402 1.00 0.56 N ATOM 85 CA SER A 7 2.695 0.134 -5.566 1.00 0.57 C ATOM 86 C SER A 7 1.606 0.512 -4.557 1.00 0.55 C ATOM 87 O SER A 7 0.774 -0.296 -4.187 1.00 0.66 O ATOM 88 CB SER A 7 2.164 0.317 -7.004 1.00 0.69 C ATOM 89 OG SER A 7 1.983 -0.942 -7.653 1.00 0.85 O ATOM 0 H SER A 7 2.465 -1.857 -4.804 1.00 0.56 H new ATOM 0 HA SER A 7 3.557 0.778 -5.389 1.00 0.57 H new ATOM 0 HB2 SER A 7 1.217 0.855 -6.979 1.00 0.69 H new ATOM 0 HB3 SER A 7 2.862 0.927 -7.577 1.00 0.69 H new ATOM 0 HG SER A 7 2.481 -0.950 -8.497 1.00 0.85 H new ATOM 95 N CYS A 8 1.606 1.741 -4.117 1.00 0.51 N ATOM 96 CA CYS A 8 0.575 2.201 -3.136 1.00 0.49 C ATOM 97 C CYS A 8 0.703 3.705 -2.906 1.00 0.56 C ATOM 98 O CYS A 8 1.785 4.257 -2.960 1.00 0.73 O ATOM 99 CB CYS A 8 0.871 1.447 -1.838 1.00 0.43 C ATOM 100 SG CYS A 8 -0.227 2.055 -0.533 1.00 0.47 S ATOM 0 H CYS A 8 2.280 2.453 -4.396 1.00 0.51 H new ATOM 0 HA CYS A 8 -0.436 2.008 -3.495 1.00 0.49 H new ATOM 0 HB2 CYS A 8 0.725 0.377 -1.984 1.00 0.43 H new ATOM 0 HB3 CYS A 8 1.912 1.590 -1.550 1.00 0.43 H new ATOM 105 N ASP A 9 -0.388 4.366 -2.643 1.00 0.60 N ATOM 106 CA ASP A 9 -0.331 5.837 -2.401 1.00 0.74 C ATOM 107 C ASP A 9 -0.614 6.126 -0.920 1.00 0.60 C ATOM 108 O ASP A 9 -0.787 5.222 -0.123 1.00 0.51 O ATOM 109 CB ASP A 9 -1.428 6.435 -3.296 1.00 0.95 C ATOM 110 CG ASP A 9 -1.455 5.723 -4.654 1.00 1.15 C ATOM 111 OD1 ASP A 9 -0.692 6.112 -5.519 1.00 1.38 O ATOM 112 OD2 ASP A 9 -2.242 4.799 -4.801 1.00 1.21 O ATOM 0 H ASP A 9 -1.319 3.953 -2.585 1.00 0.60 H new ATOM 0 HA ASP A 9 0.646 6.263 -2.631 1.00 0.74 H new ATOM 0 HB2 ASP A 9 -2.398 6.338 -2.808 1.00 0.95 H new ATOM 0 HB3 ASP A 9 -1.249 7.500 -3.440 1.00 0.95 H new ATOM 117 N ILE A 10 -0.678 7.375 -0.544 1.00 0.72 N ATOM 118 CA ILE A 10 -0.967 7.706 0.888 1.00 0.66 C ATOM 119 C ILE A 10 -2.474 7.579 1.127 1.00 0.55 C ATOM 120 O ILE A 10 -2.933 6.713 1.846 1.00 0.53 O ATOM 121 CB ILE A 10 -0.500 9.155 1.106 1.00 0.84 C ATOM 122 CG1 ILE A 10 0.816 9.421 0.360 1.00 0.96 C ATOM 123 CG2 ILE A 10 -0.277 9.382 2.600 1.00 0.89 C ATOM 124 CD1 ILE A 10 0.535 10.242 -0.906 1.00 1.11 C ATOM 0 H ILE A 10 -0.544 8.178 -1.159 1.00 0.72 H new ATOM 0 HA ILE A 10 -0.455 7.036 1.579 1.00 0.66 H new ATOM 0 HB ILE A 10 -1.263 9.832 0.723 1.00 0.84 H new ATOM 0 HG12 ILE A 10 1.510 9.958 1.007 1.00 0.96 H new ATOM 0 HG13 ILE A 10 1.292 8.477 0.095 1.00 0.96 H new ATOM 0 HG21 ILE A 10 0.055 10.407 2.767 1.00 0.89 H new ATOM 0 HG22 ILE A 10 -1.210 9.210 3.137 1.00 0.89 H new ATOM 0 HG23 ILE A 10 0.483 8.691 2.963 1.00 0.89 H new ATOM 0 HD11 ILE A 10 1.470 10.429 -1.433 1.00 1.11 H new ATOM 0 HD12 ILE A 10 -0.143 9.689 -1.556 1.00 1.11 H new ATOM 0 HD13 ILE A 10 0.078 11.192 -0.630 1.00 1.11 H new ATOM 136 N PHE A 11 -3.243 8.419 0.490 1.00 0.58 N ATOM 137 CA PHE A 11 -4.736 8.349 0.621 1.00 0.58 C ATOM 138 C PHE A 11 -5.235 7.029 0.014 1.00 0.57 C ATOM 139 O PHE A 11 -6.153 6.404 0.510 1.00 0.62 O ATOM 140 CB PHE A 11 -5.281 9.553 -0.177 1.00 0.71 C ATOM 141 CG PHE A 11 -4.688 9.577 -1.574 1.00 0.82 C ATOM 142 CD1 PHE A 11 -5.260 8.808 -2.592 1.00 0.91 C ATOM 143 CD2 PHE A 11 -3.550 10.350 -1.840 1.00 0.91 C ATOM 144 CE1 PHE A 11 -4.696 8.807 -3.871 1.00 1.08 C ATOM 145 CE2 PHE A 11 -2.987 10.352 -3.118 1.00 1.08 C ATOM 146 CZ PHE A 11 -3.558 9.579 -4.135 1.00 1.15 C ATOM 0 H PHE A 11 -2.902 9.160 -0.123 1.00 0.58 H new ATOM 0 HA PHE A 11 -5.066 8.383 1.659 1.00 0.58 H new ATOM 0 HB2 PHE A 11 -6.368 9.495 -0.238 1.00 0.71 H new ATOM 0 HB3 PHE A 11 -5.040 10.480 0.343 1.00 0.71 H new ATOM 0 HD1 PHE A 11 -6.139 8.214 -2.390 1.00 0.91 H new ATOM 0 HD2 PHE A 11 -3.107 10.945 -1.055 1.00 0.91 H new ATOM 0 HE1 PHE A 11 -5.138 8.211 -4.656 1.00 1.08 H new ATOM 0 HE2 PHE A 11 -2.111 10.950 -3.321 1.00 1.08 H new ATOM 0 HZ PHE A 11 -3.121 9.578 -5.123 1.00 1.15 H new ATOM 156 N SER A 12 -4.616 6.613 -1.058 1.00 0.61 N ATOM 157 CA SER A 12 -5.009 5.340 -1.733 1.00 0.69 C ATOM 158 C SER A 12 -4.131 4.187 -1.219 1.00 0.55 C ATOM 159 O SER A 12 -3.028 3.963 -1.688 1.00 0.61 O ATOM 160 CB SER A 12 -4.782 5.603 -3.229 1.00 0.88 C ATOM 161 OG SER A 12 -4.513 4.375 -3.898 1.00 1.01 O ATOM 0 H SER A 12 -3.843 7.108 -1.502 1.00 0.61 H new ATOM 0 HA SER A 12 -6.042 5.052 -1.535 1.00 0.69 H new ATOM 0 HB2 SER A 12 -5.662 6.079 -3.662 1.00 0.88 H new ATOM 0 HB3 SER A 12 -3.948 6.292 -3.364 1.00 0.88 H new ATOM 0 HG SER A 12 -3.546 4.216 -3.915 1.00 1.01 H new ATOM 167 N GLN A 13 -4.616 3.460 -0.244 1.00 0.48 N ATOM 168 CA GLN A 13 -3.821 2.322 0.323 1.00 0.41 C ATOM 169 C GLN A 13 -4.135 1.028 -0.451 1.00 0.43 C ATOM 170 O GLN A 13 -5.286 0.681 -0.646 1.00 0.56 O ATOM 171 CB GLN A 13 -4.269 2.207 1.789 1.00 0.47 C ATOM 172 CG GLN A 13 -4.233 3.590 2.468 1.00 0.47 C ATOM 173 CD GLN A 13 -2.994 3.708 3.359 1.00 0.34 C ATOM 174 OE1 GLN A 13 -2.677 2.808 4.107 1.00 0.44 O ATOM 175 NE2 GLN A 13 -2.274 4.788 3.313 1.00 0.59 N ATOM 0 H GLN A 13 -5.530 3.604 0.186 1.00 0.48 H new ATOM 0 HA GLN A 13 -2.746 2.486 0.246 1.00 0.41 H new ATOM 0 HB2 GLN A 13 -5.278 1.797 1.837 1.00 0.47 H new ATOM 0 HB3 GLN A 13 -3.617 1.515 2.323 1.00 0.47 H new ATOM 0 HG2 GLN A 13 -4.222 4.375 1.712 1.00 0.47 H new ATOM 0 HG3 GLN A 13 -5.134 3.734 3.064 1.00 0.47 H new ATOM 0 HE21 GLN A 13 -2.535 5.549 2.686 1.00 0.59 H new ATOM 0 HE22 GLN A 13 -1.447 4.875 3.904 1.00 0.59 H new ATOM 184 N ASN A 14 -3.124 0.318 -0.904 1.00 0.42 N ATOM 185 CA ASN A 14 -3.373 -0.940 -1.677 1.00 0.48 C ATOM 186 C ASN A 14 -2.770 -2.172 -0.972 1.00 0.50 C ATOM 187 O ASN A 14 -2.578 -3.208 -1.586 1.00 0.65 O ATOM 188 CB ASN A 14 -2.679 -0.699 -3.020 1.00 0.56 C ATOM 189 CG ASN A 14 -3.721 -0.651 -4.135 1.00 0.57 C ATOM 190 OD1 ASN A 14 -4.258 -1.669 -4.524 1.00 0.64 O ATOM 191 ND2 ASN A 14 -4.035 0.491 -4.668 1.00 0.94 N ATOM 0 H ASN A 14 -2.141 0.557 -0.771 1.00 0.42 H new ATOM 0 HA ASN A 14 -4.438 -1.149 -1.778 1.00 0.48 H new ATOM 0 HB2 ASN A 14 -2.121 0.237 -2.990 1.00 0.56 H new ATOM 0 HB3 ASN A 14 -1.959 -1.493 -3.216 1.00 0.56 H new ATOM 0 HD21 ASN A 14 -4.732 0.532 -5.412 1.00 0.94 H new ATOM 0 HD22 ASN A 14 -3.585 1.347 -4.343 1.00 0.94 H new ATOM 198 N CYS A 15 -2.486 -2.077 0.304 1.00 0.45 N ATOM 199 CA CYS A 15 -1.904 -3.254 1.036 1.00 0.48 C ATOM 200 C CYS A 15 -3.032 -4.069 1.684 1.00 0.47 C ATOM 201 O CYS A 15 -3.420 -3.817 2.811 1.00 0.43 O ATOM 202 CB CYS A 15 -0.974 -2.668 2.108 1.00 0.51 C ATOM 203 SG CYS A 15 0.679 -3.382 1.936 1.00 0.58 S ATOM 0 H CYS A 15 -2.630 -1.241 0.871 1.00 0.45 H new ATOM 0 HA CYS A 15 -1.360 -3.922 0.368 1.00 0.48 H new ATOM 0 HB2 CYS A 15 -0.925 -1.584 2.007 1.00 0.51 H new ATOM 0 HB3 CYS A 15 -1.370 -2.878 3.101 1.00 0.51 H new ATOM 208 N CYS A 16 -3.561 -5.042 0.979 1.00 0.59 N ATOM 209 CA CYS A 16 -4.679 -5.873 1.543 1.00 0.64 C ATOM 210 C CYS A 16 -4.306 -6.461 2.907 1.00 0.62 C ATOM 211 O CYS A 16 -5.152 -6.632 3.761 1.00 0.66 O ATOM 212 CB CYS A 16 -4.920 -6.995 0.526 1.00 0.82 C ATOM 213 SG CYS A 16 -5.938 -6.360 -0.831 1.00 0.95 S ATOM 0 H CYS A 16 -3.268 -5.298 0.036 1.00 0.59 H new ATOM 0 HA CYS A 16 -5.572 -5.268 1.702 1.00 0.64 H new ATOM 0 HB2 CYS A 16 -3.969 -7.364 0.141 1.00 0.82 H new ATOM 0 HB3 CYS A 16 -5.418 -7.837 1.007 1.00 0.82 H new ATOM 218 N VAL A 17 -3.055 -6.776 3.118 1.00 0.68 N ATOM 219 CA VAL A 17 -2.647 -7.357 4.442 1.00 0.77 C ATOM 220 C VAL A 17 -1.498 -6.557 5.072 1.00 0.72 C ATOM 221 O VAL A 17 -0.512 -7.115 5.520 1.00 0.90 O ATOM 222 CB VAL A 17 -2.211 -8.808 4.184 1.00 1.01 C ATOM 223 CG1 VAL A 17 -2.760 -9.703 5.299 1.00 1.08 C ATOM 224 CG2 VAL A 17 -2.730 -9.316 2.830 1.00 1.46 C ATOM 0 H VAL A 17 -2.301 -6.660 2.441 1.00 0.68 H new ATOM 0 HA VAL A 17 -3.481 -7.317 5.143 1.00 0.77 H new ATOM 0 HB VAL A 17 -1.122 -8.840 4.168 1.00 1.01 H new ATOM 0 HG11 VAL A 17 -2.454 -10.734 5.122 1.00 1.08 H new ATOM 0 HG12 VAL A 17 -2.369 -9.369 6.260 1.00 1.08 H new ATOM 0 HG13 VAL A 17 -3.848 -9.644 5.310 1.00 1.08 H new ATOM 0 HG21 VAL A 17 -2.404 -10.345 2.678 1.00 1.46 H new ATOM 0 HG22 VAL A 17 -3.819 -9.275 2.819 1.00 1.46 H new ATOM 0 HG23 VAL A 17 -2.335 -8.689 2.031 1.00 1.46 H new ATOM 234 N GLY A 18 -1.617 -5.253 5.124 1.00 0.56 N ATOM 235 CA GLY A 18 -0.522 -4.434 5.742 1.00 0.58 C ATOM 236 C GLY A 18 -0.854 -2.938 5.686 1.00 0.48 C ATOM 237 O GLY A 18 -1.805 -2.524 5.053 1.00 0.55 O ATOM 0 H GLY A 18 -2.414 -4.723 4.771 1.00 0.56 H new ATOM 0 HA2 GLY A 18 -0.376 -4.739 6.778 1.00 0.58 H new ATOM 0 HA3 GLY A 18 0.416 -4.621 5.219 1.00 0.58 H new ATOM 241 N THR A 19 -0.058 -2.123 6.335 1.00 0.45 N ATOM 242 CA THR A 19 -0.304 -0.642 6.311 1.00 0.42 C ATOM 243 C THR A 19 0.247 -0.048 5.008 1.00 0.34 C ATOM 244 O THR A 19 0.995 -0.694 4.295 1.00 0.46 O ATOM 245 CB THR A 19 0.441 -0.072 7.525 1.00 0.57 C ATOM 246 OG1 THR A 19 0.178 1.321 7.621 1.00 0.64 O ATOM 247 CG2 THR A 19 1.951 -0.288 7.374 1.00 0.67 C ATOM 0 H THR A 19 0.752 -2.417 6.881 1.00 0.45 H new ATOM 0 HA THR A 19 -1.366 -0.402 6.355 1.00 0.42 H new ATOM 0 HB THR A 19 0.097 -0.584 8.424 1.00 0.57 H new ATOM 0 HG1 THR A 19 0.650 1.690 8.396 1.00 0.64 H new ATOM 0 HG21 THR A 19 2.466 0.122 8.243 1.00 0.67 H new ATOM 0 HG22 THR A 19 2.160 -1.355 7.298 1.00 0.67 H new ATOM 0 HG23 THR A 19 2.302 0.216 6.473 1.00 0.67 H new ATOM 255 N CYS A 20 -0.121 1.163 4.668 1.00 0.26 N ATOM 256 CA CYS A 20 0.392 1.747 3.384 1.00 0.22 C ATOM 257 C CYS A 20 0.711 3.250 3.481 1.00 0.26 C ATOM 258 O CYS A 20 0.801 3.902 2.463 1.00 0.29 O ATOM 259 CB CYS A 20 -0.744 1.522 2.387 1.00 0.26 C ATOM 260 SG CYS A 20 -0.106 0.666 0.927 1.00 0.32 S ATOM 0 H CYS A 20 -0.742 1.764 5.210 1.00 0.26 H new ATOM 0 HA CYS A 20 1.333 1.276 3.099 1.00 0.22 H new ATOM 0 HB2 CYS A 20 -1.536 0.933 2.849 1.00 0.26 H new ATOM 0 HB3 CYS A 20 -1.183 2.477 2.099 1.00 0.26 H new ATOM 265 N ALA A 21 0.892 3.798 4.674 1.00 0.34 N ATOM 266 CA ALA A 21 1.207 5.273 4.828 1.00 0.44 C ATOM 267 C ALA A 21 1.854 5.851 3.556 1.00 0.44 C ATOM 268 O ALA A 21 1.319 6.742 2.926 1.00 0.51 O ATOM 269 CB ALA A 21 2.180 5.344 6.012 1.00 0.55 C ATOM 0 H ALA A 21 0.835 3.284 5.553 1.00 0.34 H new ATOM 0 HA ALA A 21 0.304 5.861 4.994 1.00 0.44 H new ATOM 0 HB1 ALA A 21 2.460 6.382 6.191 1.00 0.55 H new ATOM 0 HB2 ALA A 21 1.700 4.938 6.902 1.00 0.55 H new ATOM 0 HB3 ALA A 21 3.073 4.762 5.784 1.00 0.55 H new ATOM 275 N PHE A 22 2.989 5.329 3.174 1.00 0.43 N ATOM 276 CA PHE A 22 3.677 5.807 1.934 1.00 0.47 C ATOM 277 C PHE A 22 4.234 4.612 1.131 1.00 0.41 C ATOM 278 O PHE A 22 5.025 4.782 0.225 1.00 0.49 O ATOM 279 CB PHE A 22 4.816 6.696 2.437 1.00 0.57 C ATOM 280 CG PHE A 22 4.636 8.100 1.892 1.00 0.71 C ATOM 281 CD1 PHE A 22 4.989 8.392 0.566 1.00 0.97 C ATOM 282 CD2 PHE A 22 4.109 9.111 2.708 1.00 0.96 C ATOM 283 CE1 PHE A 22 4.821 9.686 0.063 1.00 1.24 C ATOM 284 CE2 PHE A 22 3.942 10.406 2.202 1.00 1.22 C ATOM 285 CZ PHE A 22 4.297 10.693 0.880 1.00 1.29 C ATOM 0 H PHE A 22 3.476 4.584 3.672 1.00 0.43 H new ATOM 0 HA PHE A 22 3.002 6.343 1.267 1.00 0.47 H new ATOM 0 HB2 PHE A 22 4.823 6.715 3.527 1.00 0.57 H new ATOM 0 HB3 PHE A 22 5.776 6.291 2.119 1.00 0.57 H new ATOM 0 HD1 PHE A 22 5.391 7.616 -0.068 1.00 0.97 H new ATOM 0 HD2 PHE A 22 3.831 8.891 3.728 1.00 0.96 H new ATOM 0 HE1 PHE A 22 5.096 9.908 -0.957 1.00 1.24 H new ATOM 0 HE2 PHE A 22 3.539 11.184 2.833 1.00 1.22 H new ATOM 0 HZ PHE A 22 4.167 11.692 0.490 1.00 1.29 H new ATOM 295 N ILE A 23 3.819 3.405 1.464 1.00 0.31 N ATOM 296 CA ILE A 23 4.314 2.176 0.737 1.00 0.28 C ATOM 297 C ILE A 23 3.539 0.946 1.229 1.00 0.25 C ATOM 298 O ILE A 23 3.130 0.887 2.372 1.00 0.34 O ATOM 299 CB ILE A 23 5.819 1.995 1.069 1.00 0.35 C ATOM 300 CG1 ILE A 23 6.300 3.006 2.125 1.00 0.52 C ATOM 301 CG2 ILE A 23 6.641 2.170 -0.209 1.00 0.37 C ATOM 302 CD1 ILE A 23 7.636 2.539 2.708 1.00 0.75 C ATOM 0 H ILE A 23 3.154 3.215 2.214 1.00 0.31 H new ATOM 0 HA ILE A 23 4.169 2.287 -0.338 1.00 0.28 H new ATOM 0 HB ILE A 23 5.954 0.994 1.479 1.00 0.35 H new ATOM 0 HG12 ILE A 23 6.412 3.992 1.675 1.00 0.52 H new ATOM 0 HG13 ILE A 23 5.558 3.100 2.918 1.00 0.52 H new ATOM 0 HG21 ILE A 23 7.699 2.044 0.019 1.00 0.37 H new ATOM 0 HG22 ILE A 23 6.336 1.424 -0.943 1.00 0.37 H new ATOM 0 HG23 ILE A 23 6.474 3.168 -0.615 1.00 0.37 H new ATOM 0 HD11 ILE A 23 7.977 3.255 3.456 1.00 0.75 H new ATOM 0 HD12 ILE A 23 7.508 1.562 3.173 1.00 0.75 H new ATOM 0 HD13 ILE A 23 8.376 2.467 1.911 1.00 0.75 H new ATOM 314 N CYS A 24 3.347 -0.046 0.390 1.00 0.26 N ATOM 315 CA CYS A 24 2.604 -1.268 0.842 1.00 0.33 C ATOM 316 C CYS A 24 3.583 -2.388 1.217 1.00 0.41 C ATOM 317 O CYS A 24 4.273 -2.934 0.374 1.00 0.47 O ATOM 318 CB CYS A 24 1.731 -1.688 -0.346 1.00 0.37 C ATOM 319 SG CYS A 24 1.048 -3.337 -0.052 1.00 0.55 S ATOM 0 H CYS A 24 3.669 -0.064 -0.578 1.00 0.26 H new ATOM 0 HA CYS A 24 2.003 -1.066 1.729 1.00 0.33 H new ATOM 0 HB2 CYS A 24 0.923 -0.970 -0.487 1.00 0.37 H new ATOM 0 HB3 CYS A 24 2.322 -1.687 -1.262 1.00 0.37 H new ATOM 324 N ILE A 25 3.639 -2.735 2.477 1.00 0.55 N ATOM 325 CA ILE A 25 4.558 -3.827 2.928 1.00 0.69 C ATOM 326 C ILE A 25 3.752 -4.890 3.692 1.00 0.87 C ATOM 327 O ILE A 25 3.597 -4.821 4.897 1.00 1.09 O ATOM 328 CB ILE A 25 5.577 -3.144 3.851 1.00 0.90 C ATOM 329 CG1 ILE A 25 6.335 -2.055 3.079 1.00 0.95 C ATOM 330 CG2 ILE A 25 6.577 -4.184 4.368 1.00 1.10 C ATOM 331 CD1 ILE A 25 6.856 -1.000 4.058 1.00 1.37 C ATOM 0 H ILE A 25 3.085 -2.307 3.219 1.00 0.55 H new ATOM 0 HA ILE A 25 5.053 -4.330 2.097 1.00 0.69 H new ATOM 0 HB ILE A 25 5.049 -2.691 4.690 1.00 0.90 H new ATOM 0 HG12 ILE A 25 7.166 -2.497 2.529 1.00 0.95 H new ATOM 0 HG13 ILE A 25 5.677 -1.591 2.345 1.00 0.95 H new ATOM 0 HG21 ILE A 25 7.300 -3.699 5.023 1.00 1.10 H new ATOM 0 HG22 ILE A 25 6.045 -4.956 4.924 1.00 1.10 H new ATOM 0 HG23 ILE A 25 7.098 -4.638 3.525 1.00 1.10 H new ATOM 0 HD11 ILE A 25 7.394 -0.228 3.508 1.00 1.37 H new ATOM 0 HD12 ILE A 25 6.017 -0.550 4.589 1.00 1.37 H new ATOM 0 HD13 ILE A 25 7.529 -1.470 4.775 1.00 1.37 H new ATOM 343 N GLU A 26 3.220 -5.864 2.998 1.00 0.96 N ATOM 344 CA GLU A 26 2.410 -6.925 3.674 1.00 1.23 C ATOM 345 C GLU A 26 3.321 -7.981 4.317 1.00 1.29 C ATOM 346 O GLU A 26 4.456 -8.197 3.893 1.00 1.53 O ATOM 347 CB GLU A 26 1.573 -7.538 2.549 1.00 1.30 C ATOM 348 CG GLU A 26 0.552 -6.508 2.045 1.00 1.53 C ATOM 349 CD GLU A 26 -0.267 -7.084 0.888 1.00 1.08 C ATOM 350 OE1 GLU A 26 0.319 -7.695 0.009 1.00 1.56 O ATOM 351 OE2 GLU A 26 -1.470 -6.892 0.900 1.00 0.91 O ATOM 0 H GLU A 26 3.312 -5.971 1.988 1.00 0.96 H new ATOM 0 HA GLU A 26 1.793 -6.527 4.480 1.00 1.23 H new ATOM 0 HB2 GLU A 26 2.221 -7.853 1.731 1.00 1.30 H new ATOM 0 HB3 GLU A 26 1.058 -8.429 2.909 1.00 1.30 H new ATOM 0 HG2 GLU A 26 -0.112 -6.218 2.859 1.00 1.53 H new ATOM 0 HG3 GLU A 26 1.069 -5.606 1.718 1.00 1.53 H new HETATM 358 N NH2 A 27 2.855 -8.706 5.395 1.00 0.00 N TER 361 NH2 A 27