USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 29 GLN : amide:sc= 1.07 K(o=2.2,f=-5.2!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 173:sc= 1.15 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 29:sc= 0.107 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 7 THR OG1 : rot -6:sc= 0.504 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0259) USER MOD Single : A 24 SER OG : rot -4:sc= 1.18 USER MOD Single : A 25 MET CE :methyl -163:sc=-0.00362 (180deg=-0.697) USER MOD Single : A 27 SER OG : rot 109:sc= 1.25 USER MOD Single : A 32 THR OG1 : rot -6:sc= 0.87 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N THR A 3 -10.970 5.329 -2.739 1.00 0.00 N ATOM 21 CA THR A 3 -10.121 4.194 -2.284 1.00 0.00 C ATOM 22 C THR A 3 -10.142 3.042 -3.327 1.00 0.00 C ATOM 23 O THR A 3 -11.205 2.618 -3.789 1.00 0.00 O ATOM 24 CB THR A 3 -10.628 3.754 -0.876 1.00 0.00 C ATOM 25 OG1 THR A 3 -10.577 4.847 0.042 1.00 0.00 O ATOM 26 CG2 THR A 3 -9.794 2.658 -0.225 1.00 0.00 C ATOM 0 HA THR A 3 -9.077 4.494 -2.199 1.00 0.00 H new ATOM 0 HB THR A 3 -11.638 3.389 -1.062 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.692 5.689 -0.446 1.00 0.00 H new ATOM 0 HG21 THR A 3 -10.214 2.411 0.750 1.00 0.00 H new ATOM 0 HG22 THR A 3 -9.801 1.771 -0.858 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.769 3.007 -0.100 1.00 0.00 H new ATOM 34 N GLY A 4 -8.949 2.535 -3.671 1.00 0.00 N ATOM 35 CA GLY A 4 -8.791 1.460 -4.673 1.00 0.00 C ATOM 36 C GLY A 4 -8.550 0.059 -4.074 1.00 0.00 C ATOM 37 O GLY A 4 -7.394 -0.196 -3.725 1.00 0.00 O ATOM 0 H GLY A 4 -8.068 2.854 -3.267 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.685 1.426 -5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.956 1.710 -5.327 1.00 0.00 H new ATOM 41 N PRO A 5 -9.537 -0.873 -3.967 1.00 0.00 N ATOM 42 CA PRO A 5 -9.296 -2.251 -3.430 1.00 0.00 C ATOM 43 C PRO A 5 -8.652 -3.232 -4.449 1.00 0.00 C ATOM 44 O PRO A 5 -9.236 -3.549 -5.489 1.00 0.00 O ATOM 45 CB PRO A 5 -10.730 -2.693 -3.015 1.00 0.00 C ATOM 46 CG PRO A 5 -11.664 -1.949 -3.996 1.00 0.00 C ATOM 47 CD PRO A 5 -10.975 -0.588 -4.185 1.00 0.00 C ATOM 0 HA PRO A 5 -8.570 -2.256 -2.617 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.851 -3.773 -3.094 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.945 -2.423 -1.981 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.762 -2.484 -4.941 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.668 -1.837 -3.587 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.154 -0.186 -5.182 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.347 0.149 -3.473 1.00 0.00 H new ATOM 55 N GLN A 6 -7.456 -3.736 -4.114 1.00 0.00 N ATOM 56 CA GLN A 6 -6.725 -4.712 -4.976 1.00 0.00 C ATOM 57 C GLN A 6 -7.050 -6.195 -4.552 1.00 0.00 C ATOM 58 O GLN A 6 -8.178 -6.503 -4.156 1.00 0.00 O ATOM 59 CB GLN A 6 -5.219 -4.339 -4.947 1.00 0.00 C ATOM 60 CG GLN A 6 -4.866 -2.929 -5.472 1.00 0.00 C ATOM 61 CD GLN A 6 -3.374 -2.607 -5.450 1.00 0.00 C ATOM 62 OE1 GLN A 6 -2.515 -3.365 -5.009 1.00 0.00 O ATOM 63 NE2 GLN A 6 -3.010 -1.444 -5.929 1.00 0.00 N ATOM 0 H GLN A 6 -6.963 -3.492 -3.255 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.055 -4.656 -6.013 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.863 -4.424 -3.920 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.671 -5.074 -5.537 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.232 -2.832 -6.494 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.395 -2.188 -4.873 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.712 -0.803 -6.299 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.025 -1.179 -5.932 1.00 0.00 H new ATOM 72 N THR A 7 -6.119 -7.154 -4.677 1.00 0.00 N ATOM 73 CA THR A 7 -6.304 -8.544 -4.145 1.00 0.00 C ATOM 74 C THR A 7 -4.921 -9.097 -3.678 1.00 0.00 C ATOM 75 O THR A 7 -4.342 -9.991 -4.299 1.00 0.00 O ATOM 76 CB THR A 7 -7.034 -9.421 -5.196 1.00 0.00 C ATOM 77 OG1 THR A 7 -8.270 -8.814 -5.573 1.00 0.00 O ATOM 78 CG2 THR A 7 -7.412 -10.807 -4.686 1.00 0.00 C ATOM 0 H THR A 7 -5.223 -7.007 -5.141 1.00 0.00 H new ATOM 0 HA THR A 7 -6.950 -8.553 -3.267 1.00 0.00 H new ATOM 0 HB THR A 7 -6.326 -9.511 -6.020 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.431 -8.026 -5.014 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.918 -11.360 -5.477 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.511 -11.343 -4.388 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.077 -10.710 -3.828 1.00 0.00 H new ATOM 86 N THR A 8 -4.373 -8.513 -2.595 1.00 0.00 N ATOM 87 CA THR A 8 -2.953 -8.739 -2.197 1.00 0.00 C ATOM 88 C THR A 8 -2.701 -8.360 -0.702 1.00 0.00 C ATOM 89 O THR A 8 -3.004 -7.248 -0.258 1.00 0.00 O ATOM 90 CB THR A 8 -1.958 -8.066 -3.192 1.00 0.00 C ATOM 91 OG1 THR A 8 -0.616 -8.275 -2.764 1.00 0.00 O ATOM 92 CG2 THR A 8 -2.134 -6.577 -3.454 1.00 0.00 C ATOM 0 H THR A 8 -4.883 -7.882 -1.976 1.00 0.00 H new ATOM 0 HA THR A 8 -2.755 -9.809 -2.264 1.00 0.00 H new ATOM 0 HB THR A 8 -2.191 -8.559 -4.136 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.001 -7.850 -3.397 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.377 -6.240 -4.163 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.126 -6.395 -3.868 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.025 -6.028 -2.519 1.00 0.00 H new ATOM 100 N CYS A 9 -2.115 -9.300 0.061 1.00 0.00 N ATOM 101 CA CYS A 9 -1.716 -9.089 1.469 1.00 0.00 C ATOM 102 C CYS A 9 -0.428 -8.244 1.686 1.00 0.00 C ATOM 103 O CYS A 9 -0.517 -7.131 2.219 1.00 0.00 O ATOM 104 CB CYS A 9 -1.670 -10.475 2.157 1.00 0.00 C ATOM 105 SG CYS A 9 -3.313 -10.857 2.792 1.00 0.00 S ATOM 0 H CYS A 9 -1.902 -10.236 -0.283 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.468 -8.456 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.352 -11.239 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.942 -10.470 2.969 1.00 0.00 H new ATOM 110 N GLN A 10 0.751 -8.761 1.296 1.00 0.00 N ATOM 111 CA GLN A 10 2.049 -8.050 1.473 1.00 0.00 C ATOM 112 C GLN A 10 2.345 -7.010 0.351 1.00 0.00 C ATOM 113 O GLN A 10 3.241 -7.166 -0.483 1.00 0.00 O ATOM 114 CB GLN A 10 3.174 -9.087 1.724 1.00 0.00 C ATOM 115 CG GLN A 10 3.466 -10.117 0.614 1.00 0.00 C ATOM 116 CD GLN A 10 4.655 -11.016 0.936 1.00 0.00 C ATOM 117 OE1 GLN A 10 5.804 -10.695 0.655 1.00 0.00 O ATOM 118 NE2 GLN A 10 4.435 -12.167 1.524 1.00 0.00 N ATOM 0 H GLN A 10 0.841 -9.675 0.852 1.00 0.00 H new ATOM 0 HA GLN A 10 1.990 -7.422 2.362 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.095 -8.540 1.923 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.927 -9.636 2.633 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.582 -10.735 0.457 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.657 -9.591 -0.321 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.483 -12.444 1.762 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.216 -12.785 1.743 1.00 0.00 H new ATOM 127 N ALA A 11 1.563 -5.922 0.348 1.00 0.00 N ATOM 128 CA ALA A 11 1.502 -4.991 -0.801 1.00 0.00 C ATOM 129 C ALA A 11 2.339 -3.710 -0.583 1.00 0.00 C ATOM 130 O ALA A 11 1.815 -2.614 -0.356 1.00 0.00 O ATOM 131 CB ALA A 11 0.006 -4.745 -1.026 1.00 0.00 C ATOM 0 H ALA A 11 0.960 -5.659 1.128 1.00 0.00 H new ATOM 0 HA ALA A 11 1.959 -5.410 -1.697 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.128 -4.062 -1.865 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.489 -5.691 -1.246 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.430 -4.307 -0.128 1.00 0.00 H new ATOM 137 N ALA A 12 3.667 -3.856 -0.718 1.00 0.00 N ATOM 138 CA ALA A 12 4.623 -2.740 -0.527 1.00 0.00 C ATOM 139 C ALA A 12 4.522 -1.576 -1.552 1.00 0.00 C ATOM 140 O ALA A 12 4.554 -0.420 -1.138 1.00 0.00 O ATOM 141 CB ALA A 12 6.029 -3.354 -0.485 1.00 0.00 C ATOM 0 H ALA A 12 4.111 -4.742 -0.961 1.00 0.00 H new ATOM 0 HA ALA A 12 4.370 -2.243 0.409 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.767 -2.564 -0.345 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.093 -4.061 0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.227 -3.874 -1.422 1.00 0.00 H new ATOM 147 N MET A 13 4.349 -1.866 -2.849 1.00 0.00 N ATOM 148 CA MET A 13 4.118 -0.830 -3.890 1.00 0.00 C ATOM 149 C MET A 13 2.747 -0.064 -3.769 1.00 0.00 C ATOM 150 O MET A 13 2.723 1.162 -3.895 1.00 0.00 O ATOM 151 CB MET A 13 4.238 -1.466 -5.299 1.00 0.00 C ATOM 152 CG MET A 13 5.594 -2.100 -5.641 1.00 0.00 C ATOM 153 SD MET A 13 5.818 -3.711 -4.863 1.00 0.00 S ATOM 154 CE MET A 13 4.899 -4.787 -5.980 1.00 0.00 C ATOM 0 H MET A 13 4.363 -2.818 -3.215 1.00 0.00 H new ATOM 0 HA MET A 13 4.891 -0.078 -3.730 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.467 -2.231 -5.397 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.021 -0.698 -6.042 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.679 -2.207 -6.722 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.394 -1.432 -5.323 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.952 -5.815 -5.621 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.857 -4.469 -6.016 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.331 -4.729 -6.979 1.00 0.00 H new ATOM 164 N CYS A 14 1.652 -0.792 -3.481 1.00 0.00 N ATOM 165 CA CYS A 14 0.343 -0.200 -3.095 1.00 0.00 C ATOM 166 C CYS A 14 0.382 0.758 -1.866 1.00 0.00 C ATOM 167 O CYS A 14 -0.065 1.902 -1.967 1.00 0.00 O ATOM 168 CB CYS A 14 -0.561 -1.424 -2.840 1.00 0.00 C ATOM 169 SG CYS A 14 -2.227 -0.975 -2.347 1.00 0.00 S ATOM 0 H CYS A 14 1.643 -1.812 -3.508 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.020 0.457 -3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.607 -2.030 -3.745 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.113 -2.044 -2.064 1.00 0.00 H new ATOM 174 N GLU A 15 0.947 0.294 -0.743 1.00 0.00 N ATOM 175 CA GLU A 15 1.113 1.105 0.486 1.00 0.00 C ATOM 176 C GLU A 15 2.193 2.236 0.409 1.00 0.00 C ATOM 177 O GLU A 15 1.947 3.316 0.948 1.00 0.00 O ATOM 178 CB GLU A 15 1.379 0.142 1.674 1.00 0.00 C ATOM 179 CG GLU A 15 0.162 -0.742 2.035 1.00 0.00 C ATOM 180 CD GLU A 15 0.422 -1.717 3.173 1.00 0.00 C ATOM 181 OE1 GLU A 15 1.433 -2.406 3.275 1.00 0.00 O ATOM 182 OE2 GLU A 15 -0.615 -1.772 4.054 1.00 0.00 O ATOM 0 H GLU A 15 1.305 -0.657 -0.654 1.00 0.00 H new ATOM 0 HA GLU A 15 0.184 1.657 0.626 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.225 -0.500 1.429 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.666 0.726 2.548 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.674 -0.098 2.306 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.141 -1.303 1.151 1.00 0.00 H new ATOM 190 N ALA A 16 3.335 2.034 -0.273 1.00 0.00 N ATOM 191 CA ALA A 16 4.321 3.115 -0.535 1.00 0.00 C ATOM 192 C ALA A 16 3.826 4.287 -1.435 1.00 0.00 C ATOM 193 O ALA A 16 4.081 5.441 -1.088 1.00 0.00 O ATOM 194 CB ALA A 16 5.588 2.473 -1.118 1.00 0.00 C ATOM 0 H ALA A 16 3.605 1.129 -0.657 1.00 0.00 H new ATOM 0 HA ALA A 16 4.512 3.598 0.423 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.328 3.247 -1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.996 1.758 -0.403 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.341 1.957 -2.046 1.00 0.00 H new ATOM 200 N GLY A 17 3.086 4.013 -2.527 1.00 0.00 N ATOM 201 CA GLY A 17 2.314 5.061 -3.242 1.00 0.00 C ATOM 202 C GLY A 17 1.230 5.807 -2.436 1.00 0.00 C ATOM 203 O GLY A 17 1.163 7.036 -2.506 1.00 0.00 O ATOM 0 H GLY A 17 3.003 3.082 -2.935 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.019 5.799 -3.625 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.836 4.599 -4.106 1.00 0.00 H new ATOM 207 N CYS A 18 0.422 5.084 -1.646 1.00 0.00 N ATOM 208 CA CYS A 18 -0.489 5.696 -0.659 1.00 0.00 C ATOM 209 C CYS A 18 0.153 6.545 0.477 1.00 0.00 C ATOM 210 O CYS A 18 -0.398 7.598 0.800 1.00 0.00 O ATOM 211 CB CYS A 18 -1.381 4.564 -0.122 1.00 0.00 C ATOM 212 SG CYS A 18 -3.029 4.832 -0.777 1.00 0.00 S ATOM 0 H CYS A 18 0.379 4.065 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.060 6.465 -1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.997 3.592 -0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.395 4.569 0.968 1.00 0.00 H new ATOM 217 N LYS A 19 1.295 6.134 1.050 1.00 0.00 N ATOM 218 CA LYS A 19 2.098 6.988 1.963 1.00 0.00 C ATOM 219 C LYS A 19 2.899 8.147 1.294 1.00 0.00 C ATOM 220 O LYS A 19 3.014 9.206 1.914 1.00 0.00 O ATOM 221 CB LYS A 19 3.001 6.023 2.764 1.00 0.00 C ATOM 222 CG LYS A 19 3.756 6.616 3.966 1.00 0.00 C ATOM 223 CD LYS A 19 2.809 7.115 5.068 1.00 0.00 C ATOM 224 CE LYS A 19 3.565 7.592 6.310 1.00 0.00 C ATOM 225 NZ LYS A 19 2.600 8.041 7.333 1.00 0.00 N ATOM 0 H LYS A 19 1.693 5.207 0.900 1.00 0.00 H new ATOM 0 HA LYS A 19 1.416 7.546 2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.384 5.200 3.123 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.734 5.597 2.079 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.424 5.861 4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.381 7.442 3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.201 7.932 4.679 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.125 6.313 5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.181 6.785 6.706 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.239 8.408 6.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.114 8.365 8.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.030 8.824 6.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.975 7.251 7.591 1.00 0.00 H new ATOM 238 N GLY A 20 3.397 7.984 0.054 1.00 0.00 N ATOM 239 CA GLY A 20 3.861 9.125 -0.781 1.00 0.00 C ATOM 240 C GLY A 20 2.853 10.268 -1.045 1.00 0.00 C ATOM 241 O GLY A 20 3.216 11.437 -0.920 1.00 0.00 O ATOM 0 H GLY A 20 3.491 7.075 -0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.742 9.556 -0.304 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.182 8.729 -1.745 1.00 0.00 H new ATOM 245 N LEU A 21 1.593 9.932 -1.349 1.00 0.00 N ATOM 246 CA LEU A 21 0.453 10.872 -1.207 1.00 0.00 C ATOM 247 C LEU A 21 0.128 11.300 0.281 1.00 0.00 C ATOM 248 O LEU A 21 -0.072 12.489 0.531 1.00 0.00 O ATOM 249 CB LEU A 21 -0.794 10.210 -1.849 1.00 0.00 C ATOM 250 CG LEU A 21 -0.759 9.996 -3.380 1.00 0.00 C ATOM 251 CD1 LEU A 21 -1.941 9.099 -3.787 1.00 0.00 C ATOM 252 CD2 LEU A 21 -0.831 11.313 -4.159 1.00 0.00 C ATOM 0 H LEU A 21 1.327 9.011 -1.698 1.00 0.00 H new ATOM 0 HA LEU A 21 0.736 11.796 -1.711 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.947 9.241 -1.374 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.664 10.822 -1.611 1.00 0.00 H new ATOM 0 HG LEU A 21 0.192 9.525 -3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.924 8.943 -4.866 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.860 8.138 -3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.877 9.580 -3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.803 11.105 -5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.759 11.830 -3.914 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.017 11.942 -3.889 1.00 0.00 H new ATOM 264 N GLY A 22 0.077 10.345 1.222 1.00 0.00 N ATOM 265 CA GLY A 22 -0.065 10.616 2.670 1.00 0.00 C ATOM 266 C GLY A 22 -1.455 10.400 3.295 1.00 0.00 C ATOM 267 O GLY A 22 -1.854 11.209 4.132 1.00 0.00 O ATOM 0 H GLY A 22 0.133 9.351 1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.646 9.985 3.203 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.229 11.650 2.850 1.00 0.00 H new ATOM 271 N LYS A 23 -2.180 9.333 2.902 1.00 0.00 N ATOM 272 CA LYS A 23 -3.645 9.235 3.177 1.00 0.00 C ATOM 273 C LYS A 23 -4.017 7.978 4.011 1.00 0.00 C ATOM 274 O LYS A 23 -4.384 8.137 5.179 1.00 0.00 O ATOM 275 CB LYS A 23 -4.405 9.320 1.829 1.00 0.00 C ATOM 276 CG LYS A 23 -4.297 10.694 1.141 1.00 0.00 C ATOM 277 CD LYS A 23 -4.341 10.607 -0.386 1.00 0.00 C ATOM 278 CE LYS A 23 -5.727 10.628 -1.036 1.00 0.00 C ATOM 279 NZ LYS A 23 -6.434 11.914 -0.859 1.00 0.00 N ATOM 0 H LYS A 23 -1.791 8.534 2.401 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.950 10.072 3.805 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.018 8.555 1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.457 9.091 2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.111 11.331 1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.366 11.173 1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.763 11.437 -0.791 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.837 9.689 -0.689 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.625 10.421 -2.101 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.332 9.827 -0.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.319 11.902 -1.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.651 12.055 0.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.830 12.691 -1.196 1.00 0.00 H new ATOM 292 N SER A 24 -3.985 6.748 3.455 1.00 0.00 N ATOM 293 CA SER A 24 -4.278 5.514 4.240 1.00 0.00 C ATOM 294 C SER A 24 -3.789 4.227 3.504 1.00 0.00 C ATOM 295 O SER A 24 -4.017 4.035 2.304 1.00 0.00 O ATOM 296 CB SER A 24 -5.779 5.359 4.602 1.00 0.00 C ATOM 297 OG SER A 24 -6.210 6.383 5.498 1.00 0.00 O ATOM 0 H SER A 24 -3.762 6.576 2.475 1.00 0.00 H new ATOM 0 HA SER A 24 -3.721 5.632 5.170 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.379 5.394 3.693 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.946 4.383 5.057 1.00 0.00 H new ATOM 0 HG SER A 24 -5.444 6.938 5.753 1.00 0.00 H new ATOM 303 N MET A 25 -3.142 3.351 4.280 1.00 0.00 N ATOM 304 CA MET A 25 -2.505 2.113 3.784 1.00 0.00 C ATOM 305 C MET A 25 -3.206 0.880 4.446 1.00 0.00 C ATOM 306 O MET A 25 -2.992 0.589 5.628 1.00 0.00 O ATOM 307 CB MET A 25 -1.020 2.140 4.228 1.00 0.00 C ATOM 308 CG MET A 25 -0.130 3.214 3.607 1.00 0.00 C ATOM 309 SD MET A 25 1.580 2.955 4.137 1.00 0.00 S ATOM 310 CE MET A 25 1.529 3.476 5.864 1.00 0.00 C ATOM 0 H MET A 25 -3.041 3.479 5.287 1.00 0.00 H new ATOM 0 HA MET A 25 -2.587 2.043 2.699 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.992 2.262 5.311 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.582 1.167 4.005 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.196 3.173 2.520 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.470 4.204 3.910 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.543 3.656 6.220 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.946 4.393 5.950 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.067 2.694 6.466 1.00 0.00 H new ATOM 320 N GLU A 26 -4.056 0.183 3.686 1.00 0.00 N ATOM 321 CA GLU A 26 -4.931 -0.883 4.254 1.00 0.00 C ATOM 322 C GLU A 26 -4.788 -2.215 3.452 1.00 0.00 C ATOM 323 O GLU A 26 -5.694 -2.610 2.710 1.00 0.00 O ATOM 324 CB GLU A 26 -6.392 -0.357 4.282 1.00 0.00 C ATOM 325 CG GLU A 26 -6.677 0.718 5.349 1.00 0.00 C ATOM 326 CD GLU A 26 -8.087 1.280 5.232 1.00 0.00 C ATOM 327 OE1 GLU A 26 -9.084 0.728 5.687 1.00 0.00 O ATOM 328 OE2 GLU A 26 -8.120 2.465 4.558 1.00 0.00 O ATOM 0 H GLU A 26 -4.167 0.325 2.682 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.626 -1.116 5.274 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -6.633 0.053 3.301 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.063 -1.200 4.449 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.539 0.289 6.341 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.955 1.528 5.249 1.00 0.00 H new ATOM 336 N SER A 27 -3.655 -2.923 3.638 1.00 0.00 N ATOM 337 CA SER A 27 -3.432 -4.255 3.019 1.00 0.00 C ATOM 338 C SER A 27 -3.657 -5.468 3.955 1.00 0.00 C ATOM 339 O SER A 27 -3.530 -5.392 5.179 1.00 0.00 O ATOM 340 CB SER A 27 -2.087 -4.313 2.254 1.00 0.00 C ATOM 341 OG SER A 27 -0.969 -4.671 3.068 1.00 0.00 O ATOM 0 H SER A 27 -2.877 -2.598 4.212 1.00 0.00 H new ATOM 0 HA SER A 27 -4.231 -4.361 2.285 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.175 -5.032 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.896 -3.340 1.801 1.00 0.00 H new ATOM 0 HG SER A 27 -0.668 -5.574 2.832 1.00 0.00 H new ATOM 347 N CYS A 28 -4.028 -6.597 3.324 1.00 0.00 N ATOM 348 CA CYS A 28 -4.440 -7.850 4.008 1.00 0.00 C ATOM 349 C CYS A 28 -5.740 -7.835 4.869 1.00 0.00 C ATOM 350 O CYS A 28 -5.979 -8.759 5.649 1.00 0.00 O ATOM 351 CB CYS A 28 -3.231 -8.473 4.722 1.00 0.00 C ATOM 352 SG CYS A 28 -3.344 -10.268 4.707 1.00 0.00 S ATOM 0 H CYS A 28 -4.052 -6.672 2.307 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.775 -8.500 3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.310 -8.157 4.232 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.185 -8.115 5.750 1.00 0.00 H new ATOM 357 N GLN A 29 -6.618 -6.844 4.654 1.00 0.00 N ATOM 358 CA GLN A 29 -7.912 -6.720 5.383 1.00 0.00 C ATOM 359 C GLN A 29 -8.940 -7.853 5.073 1.00 0.00 C ATOM 360 O GLN A 29 -9.566 -8.372 5.999 1.00 0.00 O ATOM 361 CB GLN A 29 -8.429 -5.285 5.118 1.00 0.00 C ATOM 362 CG GLN A 29 -9.429 -4.728 6.151 1.00 0.00 C ATOM 363 CD GLN A 29 -10.906 -5.002 5.928 1.00 0.00 C ATOM 364 OE1 GLN A 29 -11.628 -4.202 5.346 1.00 0.00 O ATOM 365 NE2 GLN A 29 -11.442 -6.098 6.407 1.00 0.00 N ATOM 0 H GLN A 29 -6.461 -6.101 3.973 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.757 -6.867 6.452 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.572 -4.613 5.072 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.902 -5.266 4.136 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.158 -5.128 7.128 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.293 -3.648 6.200 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.860 -6.779 6.895 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.441 -6.270 6.291 1.00 0.00 H new ATOM 374 N GLY A 30 -9.057 -8.251 3.798 1.00 0.00 N ATOM 375 CA GLY A 30 -9.608 -9.579 3.435 1.00 0.00 C ATOM 376 C GLY A 30 -9.011 -10.114 2.124 1.00 0.00 C ATOM 377 O GLY A 30 -9.734 -10.258 1.140 1.00 0.00 O ATOM 0 H GLY A 30 -8.781 -7.680 2.999 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.407 -10.286 4.240 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.691 -9.507 3.337 1.00 0.00 H new ATOM 381 N ASP A 31 -7.680 -10.346 2.106 1.00 0.00 N ATOM 382 CA ASP A 31 -6.884 -10.528 0.848 1.00 0.00 C ATOM 383 C ASP A 31 -7.105 -9.372 -0.191 1.00 0.00 C ATOM 384 O ASP A 31 -7.778 -9.539 -1.209 1.00 0.00 O ATOM 385 CB ASP A 31 -7.068 -11.933 0.233 1.00 0.00 C ATOM 386 CG ASP A 31 -6.514 -13.072 1.071 1.00 0.00 C ATOM 387 OD1 ASP A 31 -7.208 -13.857 1.708 1.00 0.00 O ATOM 388 OD2 ASP A 31 -5.153 -13.127 1.035 1.00 0.00 O ATOM 0 H ASP A 31 -7.118 -10.414 2.955 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.836 -10.459 1.141 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.132 -12.106 0.068 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.587 -11.952 -0.745 1.00 0.00 H new ATOM 394 N THR A 32 -6.645 -8.161 0.150 1.00 0.00 N ATOM 395 CA THR A 32 -7.069 -6.900 -0.529 1.00 0.00 C ATOM 396 C THR A 32 -6.130 -5.762 -0.031 1.00 0.00 C ATOM 397 O THR A 32 -5.971 -5.578 1.180 1.00 0.00 O ATOM 398 CB THR A 32 -8.567 -6.565 -0.234 1.00 0.00 C ATOM 399 OG1 THR A 32 -9.422 -7.569 -0.774 1.00 0.00 O ATOM 400 CG2 THR A 32 -9.067 -5.264 -0.851 1.00 0.00 C ATOM 0 H THR A 32 -5.970 -8.013 0.900 1.00 0.00 H new ATOM 0 HA THR A 32 -6.989 -7.013 -1.610 1.00 0.00 H new ATOM 0 HB THR A 32 -8.601 -6.492 0.853 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.890 -8.208 -1.292 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.116 -5.118 -0.592 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.479 -4.430 -0.468 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.965 -5.313 -1.935 1.00 0.00 H new ATOM 408 N CYS A 33 -5.571 -4.982 -0.969 1.00 0.00 N ATOM 409 CA CYS A 33 -4.925 -3.691 -0.640 1.00 0.00 C ATOM 410 C CYS A 33 -5.850 -2.517 -1.024 1.00 0.00 C ATOM 411 O CYS A 33 -5.951 -2.141 -2.194 1.00 0.00 O ATOM 412 CB CYS A 33 -3.539 -3.609 -1.291 1.00 0.00 C ATOM 413 SG CYS A 33 -2.729 -2.085 -0.755 1.00 0.00 S ATOM 0 H CYS A 33 -5.551 -5.218 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.767 -3.622 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.939 -4.474 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.631 -3.625 -2.377 1.00 0.00 H new ATOM 418 N LYS A 34 -6.507 -1.942 -0.013 1.00 0.00 N ATOM 419 CA LYS A 34 -7.217 -0.651 -0.145 1.00 0.00 C ATOM 420 C LYS A 34 -6.215 0.532 0.015 1.00 0.00 C ATOM 421 O LYS A 34 -5.842 0.924 1.126 1.00 0.00 O ATOM 422 CB LYS A 34 -8.359 -0.589 0.905 1.00 0.00 C ATOM 423 CG LYS A 34 -9.659 -1.249 0.417 1.00 0.00 C ATOM 424 CD LYS A 34 -10.807 -1.186 1.434 1.00 0.00 C ATOM 425 CE LYS A 34 -10.663 -2.180 2.589 1.00 0.00 C ATOM 426 NZ LYS A 34 -11.846 -2.085 3.465 1.00 0.00 N ATOM 0 H LYS A 34 -6.566 -2.350 0.920 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.660 -0.567 -1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.030 -1.080 1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.559 0.453 1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.977 -0.764 -0.506 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.457 -2.293 0.176 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.865 -0.176 1.841 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.748 -1.376 0.918 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -10.564 -3.194 2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -9.758 -1.966 3.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -11.809 -2.838 4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.855 -1.158 3.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -12.709 -2.192 2.895 1.00 0.00 H new ATOM 439 N CYS A 35 -5.796 1.097 -1.122 1.00 0.00 N ATOM 440 CA CYS A 35 -5.043 2.368 -1.144 1.00 0.00 C ATOM 441 C CYS A 35 -6.019 3.564 -1.285 1.00 0.00 C ATOM 442 O CYS A 35 -6.707 3.704 -2.302 1.00 0.00 O ATOM 443 CB CYS A 35 -4.031 2.300 -2.302 1.00 0.00 C ATOM 444 SG CYS A 35 -3.220 3.893 -2.533 1.00 0.00 S ATOM 0 H CYS A 35 -5.963 0.697 -2.045 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.500 2.518 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.285 1.533 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.541 2.009 -3.221 1.00 0.00 H new ATOM 449 N LYS A 36 -6.049 4.449 -0.277 1.00 0.00 N ATOM 450 CA LYS A 36 -6.771 5.745 -0.377 1.00 0.00 C ATOM 451 C LYS A 36 -5.960 6.746 -1.249 1.00 0.00 C ATOM 452 O LYS A 36 -4.905 7.237 -0.838 1.00 0.00 O ATOM 453 CB LYS A 36 -7.020 6.193 1.073 1.00 0.00 C ATOM 454 CG LYS A 36 -7.904 7.439 1.221 1.00 0.00 C ATOM 455 CD LYS A 36 -8.081 7.817 2.703 1.00 0.00 C ATOM 456 CE LYS A 36 -8.817 9.148 2.875 1.00 0.00 C ATOM 457 NZ LYS A 36 -8.880 9.493 4.309 1.00 0.00 N ATOM 0 H LYS A 36 -5.585 4.299 0.619 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.731 5.673 -0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.483 5.370 1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.059 6.389 1.548 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.457 8.273 0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.879 7.253 0.770 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.634 7.029 3.214 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.103 7.880 3.180 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.302 9.934 2.323 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.823 9.075 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.380 10.397 4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.389 8.746 4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.915 9.579 4.688 1.00 0.00 H new ATOM 470 N ALA A 37 -6.433 6.968 -2.483 1.00 0.00 N ATOM 471 CA ALA A 37 -5.682 7.710 -3.512 1.00 0.00 C ATOM 472 C ALA A 37 -6.665 8.511 -4.368 1.00 0.00 C ATOM 473 O ALA A 37 -6.677 9.740 -4.407 1.00 0.00 O ATOM 474 CB ALA A 37 -4.895 6.712 -4.368 1.00 0.00 C ATOM 0 H ALA A 37 -7.346 6.640 -2.798 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.980 8.404 -3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.336 7.251 -5.133 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -4.203 6.157 -3.735 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.586 6.018 -4.846 1.00 0.00 H new