USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 238 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 31 LYS NZ :NH3+ -126:sc= 0.102 (180deg=-1.5) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -149:sc= 1.13 (180deg=0.884) USER MOD Set 2.1: A 29 MET CE :methyl -177:sc= 0 (180deg=0) USER MOD Set 2.2: A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 8 THR OG1 : rot 88:sc= 0.0494 USER MOD Set 3.2: A 12 GLN : amide:sc= 0.293 K(o=0.34,f=-2!) USER MOD Single : A 6 SER OG : rot 72:sc= 0.509 USER MOD Single : A 10 SER OG : rot -134:sc= 0.37 USER MOD Single : A 11 ASN :FLIP amide:sc= 0.41! F(o=-0.87,f=0.41!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= -0.0537 (180deg=-0.397) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -0.395 F(o=-2.8,f=-0.4) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.627 F(o=-3!,f=-0.63) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.053 USER MOD Single : A 24 ASN : amide:sc= -0.801 K(o=-0.8,f=-1.4) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 5 -2.542 3.834 -9.059 1.00 1.00 N ATOM 67 CA GLU A 5 -3.938 3.548 -9.514 1.00 1.00 C ATOM 68 C GLU A 5 -4.704 4.870 -9.323 1.00 1.00 C ATOM 69 O GLU A 5 -4.221 5.746 -8.633 1.00 1.00 O ATOM 70 CB GLU A 5 -4.475 2.408 -8.621 1.00 1.00 C ATOM 71 CG GLU A 5 -5.398 1.446 -9.408 1.00 1.00 C ATOM 72 CD GLU A 5 -6.677 2.153 -9.884 1.00 1.00 C ATOM 73 OE1 GLU A 5 -7.444 2.522 -9.012 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.817 2.287 -11.089 1.00 1.00 O ATOM 0 HA GLU A 5 -4.029 3.227 -10.552 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -3.638 1.848 -8.204 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.025 2.833 -7.781 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -4.860 1.047 -10.268 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -5.664 0.598 -8.777 1.00 1.00 H new ATOM 81 N SER A 6 -5.865 4.985 -9.921 1.00 1.00 N ATOM 82 CA SER A 6 -6.671 6.231 -9.795 1.00 1.00 C ATOM 83 C SER A 6 -7.879 6.114 -8.865 1.00 1.00 C ATOM 84 O SER A 6 -8.397 5.051 -8.592 1.00 1.00 O ATOM 85 CB SER A 6 -7.142 6.643 -11.200 1.00 1.00 C ATOM 86 OG SER A 6 -7.874 7.851 -11.028 1.00 1.00 O ATOM 0 H SER A 6 -6.290 4.258 -10.497 1.00 1.00 H new ATOM 0 HA SER A 6 -6.025 6.982 -9.341 1.00 1.00 H new ATOM 0 HB2 SER A 6 -6.294 6.792 -11.868 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.766 5.868 -11.645 1.00 1.00 H new ATOM 0 HG SER A 6 -7.256 8.580 -10.810 1.00 1.00 H new ATOM 92 N CYS A 7 -8.267 7.278 -8.419 1.00 1.00 N ATOM 93 CA CYS A 7 -9.425 7.446 -7.490 1.00 1.00 C ATOM 94 C CYS A 7 -10.193 8.715 -7.819 1.00 1.00 C ATOM 95 O CYS A 7 -9.794 9.539 -8.620 1.00 1.00 O ATOM 96 CB CYS A 7 -8.879 7.502 -6.073 1.00 1.00 C ATOM 97 SG CYS A 7 -7.584 8.734 -5.814 1.00 1.00 S ATOM 0 H CYS A 7 -7.810 8.155 -8.671 1.00 1.00 H new ATOM 0 HA CYS A 7 -10.117 6.610 -7.594 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.702 7.710 -5.389 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.486 6.520 -5.810 1.00 1.00 H new ATOM 102 N THR A 8 -11.298 8.784 -7.141 1.00 1.00 N ATOM 103 CA THR A 8 -12.254 9.916 -7.245 1.00 1.00 C ATOM 104 C THR A 8 -12.256 10.522 -5.839 1.00 1.00 C ATOM 105 O THR A 8 -12.252 11.726 -5.670 1.00 1.00 O ATOM 106 CB THR A 8 -13.639 9.382 -7.609 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.470 8.659 -8.822 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.607 10.523 -7.970 1.00 1.00 C ATOM 0 H THR A 8 -11.592 8.062 -6.484 1.00 1.00 H new ATOM 0 HA THR A 8 -11.985 10.645 -8.009 1.00 1.00 H new ATOM 0 HB THR A 8 -14.030 8.807 -6.770 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.227 7.732 -8.619 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.582 10.107 -8.223 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.710 11.196 -7.119 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.216 11.076 -8.824 1.00 1.00 H new ATOM 116 N ALA A 9 -12.262 9.627 -4.881 1.00 1.00 N ATOM 117 CA ALA A 9 -12.264 10.018 -3.436 1.00 1.00 C ATOM 118 C ALA A 9 -11.286 9.155 -2.632 1.00 1.00 C ATOM 119 O ALA A 9 -10.754 8.184 -3.133 1.00 1.00 O ATOM 120 CB ALA A 9 -13.689 9.845 -2.895 1.00 1.00 C ATOM 0 H ALA A 9 -12.266 8.620 -5.044 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.944 11.055 -3.339 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.715 10.125 -1.842 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.371 10.483 -3.457 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -13.995 8.804 -3.002 1.00 1.00 H new ATOM 126 N SER A 10 -11.092 9.545 -1.396 1.00 1.00 N ATOM 127 CA SER A 10 -10.189 8.833 -0.462 1.00 1.00 C ATOM 128 C SER A 10 -10.993 7.603 -0.028 1.00 1.00 C ATOM 129 O SER A 10 -10.520 6.482 -0.006 1.00 1.00 O ATOM 130 CB SER A 10 -9.896 9.764 0.706 1.00 1.00 C ATOM 131 OG SER A 10 -9.163 10.847 0.147 1.00 1.00 O ATOM 0 H SER A 10 -11.546 10.363 -0.988 1.00 1.00 H new ATOM 0 HA SER A 10 -9.231 8.538 -0.890 1.00 1.00 H new ATOM 0 HB2 SER A 10 -10.818 10.112 1.173 1.00 1.00 H new ATOM 0 HB3 SER A 10 -9.319 9.256 1.479 1.00 1.00 H new ATOM 0 HG SER A 10 -8.390 11.046 0.715 1.00 1.00 H new ATOM 137 N ASN A 11 -12.219 7.909 0.308 1.00 1.00 N ATOM 138 CA ASN A 11 -13.213 6.896 0.757 1.00 1.00 C ATOM 139 C ASN A 11 -13.264 5.728 -0.231 1.00 1.00 C ATOM 140 O ASN A 11 -13.532 4.597 0.125 1.00 1.00 O ATOM 141 CB ASN A 11 -14.571 7.590 0.859 1.00 1.00 C ATOM 142 CG ASN A 11 -15.684 6.594 1.213 1.00 1.00 C ATOM 143 OD1 ASN A 11 -16.609 6.344 0.327 1.00 1.00 O flip ATOM 144 ND2 ASN A 11 -15.725 6.037 2.290 1.00 1.00 N flip ATOM 0 H ASN A 11 -12.583 8.861 0.287 1.00 1.00 H new ATOM 0 HA ASN A 11 -12.933 6.486 1.728 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.526 8.372 1.617 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.804 8.077 -0.088 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -15.007 6.226 2.989 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.478 5.380 2.496 1.00 1.00 H new ATOM 151 N GLN A 12 -12.990 6.087 -1.454 1.00 1.00 N ATOM 152 CA GLN A 12 -12.979 5.136 -2.585 1.00 1.00 C ATOM 153 C GLN A 12 -11.561 4.586 -2.737 1.00 1.00 C ATOM 154 O GLN A 12 -11.388 3.420 -3.030 1.00 1.00 O ATOM 155 CB GLN A 12 -13.396 5.893 -3.842 1.00 1.00 C ATOM 156 CG GLN A 12 -13.584 4.947 -5.040 1.00 1.00 C ATOM 157 CD GLN A 12 -13.788 5.807 -6.294 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.869 6.430 -6.788 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.972 5.874 -6.836 1.00 1.00 N ATOM 0 H GLN A 12 -12.764 7.046 -1.719 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.667 4.307 -2.417 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.326 6.429 -3.652 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.641 6.641 -4.084 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.713 4.302 -5.157 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.443 4.296 -4.880 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.750 5.355 -6.429 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -15.121 6.446 -7.667 1.00 1.00 H new ATOM 168 N CYS A 13 -10.594 5.448 -2.524 1.00 1.00 N ATOM 169 CA CYS A 13 -9.150 5.038 -2.643 1.00 1.00 C ATOM 170 C CYS A 13 -8.900 3.817 -1.764 1.00 1.00 C ATOM 171 O CYS A 13 -8.046 3.000 -2.051 1.00 1.00 O ATOM 172 CB CYS A 13 -8.243 6.205 -2.208 1.00 1.00 C ATOM 173 SG CYS A 13 -6.465 5.925 -2.005 1.00 1.00 S ATOM 0 H CYS A 13 -10.741 6.425 -2.271 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.922 4.785 -3.678 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.366 7.004 -2.939 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.625 6.579 -1.258 1.00 1.00 H new ATOM 178 N TRP A 14 -9.670 3.748 -0.708 1.00 1.00 N ATOM 179 CA TRP A 14 -9.564 2.616 0.252 1.00 1.00 C ATOM 180 C TRP A 14 -9.815 1.311 -0.509 1.00 1.00 C ATOM 181 O TRP A 14 -9.058 0.368 -0.404 1.00 1.00 O ATOM 182 CB TRP A 14 -10.617 2.756 1.346 1.00 1.00 C ATOM 183 CG TRP A 14 -10.503 4.087 2.093 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.412 4.894 2.147 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.484 4.626 2.834 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.807 5.880 2.929 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.044 5.816 3.399 1.00 1.00 C ATOM 188 CE3 TRP A 14 -12.776 4.167 3.076 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -11.896 6.553 4.217 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.628 4.902 3.894 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.189 6.096 4.464 1.00 1.00 C ATOM 0 H TRP A 14 -10.379 4.442 -0.470 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.573 2.616 0.706 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.610 2.673 0.904 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.514 1.934 2.054 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.454 4.761 1.667 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.188 6.657 3.161 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.116 3.244 2.630 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.555 7.477 4.659 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.630 4.548 4.087 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -13.851 6.667 5.097 1.00 1.00 H new ATOM 202 N SER A 15 -10.895 1.330 -1.253 1.00 1.00 N ATOM 203 CA SER A 15 -11.321 0.167 -2.075 1.00 1.00 C ATOM 204 C SER A 15 -10.198 -0.216 -3.036 1.00 1.00 C ATOM 205 O SER A 15 -9.868 -1.377 -3.180 1.00 1.00 O ATOM 206 CB SER A 15 -12.590 0.538 -2.867 1.00 1.00 C ATOM 207 OG SER A 15 -12.938 -0.661 -3.543 1.00 1.00 O ATOM 0 H SER A 15 -11.516 2.136 -1.322 1.00 1.00 H new ATOM 0 HA SER A 15 -11.539 -0.681 -1.426 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.390 0.869 -2.205 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.399 1.350 -3.568 1.00 1.00 H new ATOM 0 HG SER A 15 -13.746 -0.513 -4.077 1.00 1.00 H new ATOM 213 N ILE A 16 -9.652 0.796 -3.662 1.00 1.00 N ATOM 214 CA ILE A 16 -8.537 0.579 -4.634 1.00 1.00 C ATOM 215 C ILE A 16 -7.363 -0.062 -3.897 1.00 1.00 C ATOM 216 O ILE A 16 -6.687 -0.904 -4.445 1.00 1.00 O ATOM 217 CB ILE A 16 -8.112 1.932 -5.258 1.00 1.00 C ATOM 218 CG1 ILE A 16 -9.105 2.403 -6.365 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.693 1.884 -5.871 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.482 2.774 -5.812 1.00 1.00 C ATOM 0 H ILE A 16 -9.932 1.769 -3.541 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.864 -0.080 -5.438 1.00 1.00 H new ATOM 0 HB ILE A 16 -8.120 2.641 -4.430 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.683 3.265 -6.882 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -9.218 1.611 -7.105 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -6.446 2.858 -6.294 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.970 1.631 -5.095 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.661 1.129 -6.656 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -11.128 3.094 -6.629 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.922 1.907 -5.319 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -10.378 3.586 -5.093 1.00 1.00 H new ATOM 232 N CYS A 17 -7.159 0.346 -2.676 1.00 1.00 N ATOM 233 CA CYS A 17 -6.036 -0.223 -1.874 1.00 1.00 C ATOM 234 C CYS A 17 -6.451 -1.569 -1.283 1.00 1.00 C ATOM 235 O CYS A 17 -5.608 -2.345 -0.888 1.00 1.00 O ATOM 236 CB CYS A 17 -5.680 0.746 -0.755 1.00 1.00 C ATOM 237 SG CYS A 17 -5.050 2.366 -1.246 1.00 1.00 S ATOM 0 H CYS A 17 -7.721 1.049 -2.197 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.168 -0.373 -2.516 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.569 0.899 -0.143 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.933 0.270 -0.119 1.00 1.00 H new ATOM 242 N LYS A 18 -7.736 -1.806 -1.244 1.00 1.00 N ATOM 243 CA LYS A 18 -8.284 -3.071 -0.699 1.00 1.00 C ATOM 244 C LYS A 18 -8.191 -4.154 -1.783 1.00 1.00 C ATOM 245 O LYS A 18 -8.164 -5.329 -1.472 1.00 1.00 O ATOM 246 CB LYS A 18 -9.727 -2.795 -0.285 1.00 1.00 C ATOM 247 CG LYS A 18 -10.300 -3.993 0.495 1.00 1.00 C ATOM 248 CD LYS A 18 -11.728 -3.647 0.969 1.00 1.00 C ATOM 249 CE LYS A 18 -12.308 -4.825 1.772 1.00 1.00 C ATOM 250 NZ LYS A 18 -11.493 -5.075 2.995 1.00 1.00 N ATOM 0 H LYS A 18 -8.444 -1.152 -1.579 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.727 -3.426 0.168 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.770 -1.897 0.332 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.335 -2.604 -1.169 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.318 -4.880 -0.138 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.665 -4.224 1.350 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.709 -2.748 1.586 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.364 -3.431 0.111 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -13.339 -4.609 2.053 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -12.328 -5.721 1.152 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.037 -5.659 3.662 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.618 -5.573 2.733 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.254 -4.168 3.444 1.00 1.00 H new ATOM 264 N ARG A 19 -8.147 -3.725 -3.022 1.00 1.00 N ATOM 265 CA ARG A 19 -8.051 -4.670 -4.159 1.00 1.00 C ATOM 266 C ARG A 19 -6.597 -4.705 -4.677 1.00 1.00 C ATOM 267 O ARG A 19 -6.259 -5.511 -5.522 1.00 1.00 O ATOM 268 CB ARG A 19 -9.039 -4.200 -5.232 1.00 1.00 C ATOM 269 CG ARG A 19 -8.639 -2.865 -5.868 1.00 1.00 C ATOM 270 CD ARG A 19 -9.792 -2.323 -6.722 1.00 1.00 C ATOM 271 NE ARG A 19 -10.913 -1.984 -5.795 1.00 1.00 N ATOM 272 CZ ARG A 19 -12.096 -2.513 -5.955 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.788 -2.214 -7.020 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.547 -3.321 -5.037 1.00 1.00 N ATOM 0 H ARG A 19 -8.175 -2.741 -3.289 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.307 -5.687 -3.863 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -9.111 -4.960 -6.010 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -10.030 -4.103 -4.789 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.382 -2.145 -5.091 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.750 -2.999 -6.485 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.475 -1.442 -7.280 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -10.110 -3.066 -7.454 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.752 -1.331 -5.028 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.403 -1.574 -7.715 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.713 -2.620 -7.158 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.979 -3.528 -4.216 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.468 -3.746 -5.140 1.00 1.00 H new ATOM 288 N LEU A 20 -5.791 -3.818 -4.138 1.00 1.00 N ATOM 289 CA LEU A 20 -4.340 -3.715 -4.516 1.00 1.00 C ATOM 290 C LEU A 20 -3.468 -4.177 -3.347 1.00 1.00 C ATOM 291 O LEU A 20 -2.878 -5.238 -3.392 1.00 1.00 O ATOM 292 CB LEU A 20 -3.945 -2.233 -4.869 1.00 1.00 C ATOM 293 CG LEU A 20 -3.932 -1.994 -6.388 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.298 -2.188 -6.975 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.420 -0.574 -6.702 1.00 1.00 C ATOM 0 H LEU A 20 -6.086 -3.143 -3.433 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.180 -4.346 -5.390 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.649 -1.547 -4.399 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.960 -2.011 -4.457 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.259 -2.723 -6.838 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.260 -2.013 -8.050 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.634 -3.207 -6.785 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.994 -1.485 -6.517 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.416 -0.419 -7.781 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.074 0.161 -6.232 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.407 -0.459 -6.315 1.00 1.00 H new ATOM 307 N HIS A 21 -3.427 -3.347 -2.338 1.00 1.00 N ATOM 308 CA HIS A 21 -2.619 -3.633 -1.111 1.00 1.00 C ATOM 309 C HIS A 21 -3.530 -3.973 0.087 1.00 1.00 C ATOM 310 O HIS A 21 -3.303 -3.538 1.200 1.00 1.00 O ATOM 311 CB HIS A 21 -1.750 -2.383 -0.794 1.00 1.00 C ATOM 312 CG HIS A 21 -0.768 -2.017 -1.911 1.00 1.00 C ATOM 313 ND1 HIS A 21 -0.751 -2.345 -3.249 1.00 1.00 N flip ATOM 314 CD2 HIS A 21 0.280 -1.278 -1.758 1.00 1.00 C flip ATOM 315 CE1 HIS A 21 0.290 -1.804 -3.848 1.00 1.00 C flip ATOM 316 NE2 HIS A 21 0.899 -1.154 -2.888 1.00 1.00 N flip ATOM 0 H HIS A 21 -3.932 -2.461 -2.311 1.00 1.00 H new ATOM 0 HA HIS A 21 -1.981 -4.498 -1.290 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.406 -1.533 -0.606 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.191 -2.563 0.124 1.00 1.00 H new ATOM 0 HD2 HIS A 21 0.593 -0.830 -0.826 1.00 1.00 H new ATOM 0 HE1 HIS A 21 0.575 -1.879 -4.887 1.00 1.00 H new ATOM 0 HE2 HIS A 21 1.756 -0.616 -3.015 1.00 1.00 H new ATOM 324 N ASN A 22 -4.531 -4.761 -0.222 1.00 1.00 N ATOM 325 CA ASN A 22 -5.579 -5.262 0.721 1.00 1.00 C ATOM 326 C ASN A 22 -5.704 -4.516 2.063 1.00 1.00 C ATOM 327 O ASN A 22 -5.572 -5.061 3.142 1.00 1.00 O ATOM 328 CB ASN A 22 -5.307 -6.768 0.970 1.00 1.00 C ATOM 329 CG ASN A 22 -6.472 -7.416 1.752 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.518 -6.702 2.081 1.00 1.00 O flip ATOM 331 ND2 ASN A 22 -6.435 -8.588 2.071 1.00 1.00 N flip ATOM 0 H ASN A 22 -4.670 -5.103 -1.173 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.538 -5.078 0.237 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.174 -7.280 0.017 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.378 -6.887 1.528 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -5.627 -9.159 1.822 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -7.212 -9.001 2.587 1.00 1.00 H new ATOM 338 N THR A 23 -5.953 -3.249 1.902 1.00 1.00 N ATOM 339 CA THR A 23 -6.127 -2.330 3.060 1.00 1.00 C ATOM 340 C THR A 23 -7.268 -1.348 2.739 1.00 1.00 C ATOM 341 O THR A 23 -7.635 -1.176 1.592 1.00 1.00 O ATOM 342 CB THR A 23 -4.788 -1.589 3.304 1.00 1.00 C ATOM 343 OG1 THR A 23 -5.047 -0.723 4.402 1.00 1.00 O ATOM 344 CG2 THR A 23 -4.412 -0.681 2.132 1.00 1.00 C ATOM 0 H THR A 23 -6.046 -2.799 0.991 1.00 1.00 H new ATOM 0 HA THR A 23 -6.389 -2.875 3.967 1.00 1.00 H new ATOM 0 HB THR A 23 -3.988 -2.313 3.456 1.00 1.00 H new ATOM 0 HG1 THR A 23 -4.236 -0.217 4.618 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.467 -0.182 2.347 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.309 -1.279 1.227 1.00 1.00 H new ATOM 0 HG23 THR A 23 -5.192 0.066 1.986 1.00 1.00 H new ATOM 352 N ASN A 24 -7.784 -0.734 3.771 1.00 1.00 N ATOM 353 CA ASN A 24 -8.893 0.248 3.641 1.00 1.00 C ATOM 354 C ASN A 24 -8.419 1.601 4.193 1.00 1.00 C ATOM 355 O ASN A 24 -9.202 2.475 4.513 1.00 1.00 O ATOM 356 CB ASN A 24 -10.070 -0.281 4.441 1.00 1.00 C ATOM 357 CG ASN A 24 -11.366 0.440 4.046 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.902 0.241 2.974 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.900 1.290 4.881 1.00 1.00 N ATOM 0 H ASN A 24 -7.469 -0.881 4.730 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.191 0.385 2.601 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.178 -1.352 4.272 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.883 -0.144 5.506 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.759 1.780 4.631 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.458 1.464 5.784 1.00 1.00 H new ATOM 366 N ARG A 25 -7.119 1.701 4.272 1.00 1.00 N ATOM 367 CA ARG A 25 -6.439 2.926 4.786 1.00 1.00 C ATOM 368 C ARG A 25 -5.624 3.590 3.669 1.00 1.00 C ATOM 369 O ARG A 25 -4.420 3.450 3.592 1.00 1.00 O ATOM 370 CB ARG A 25 -5.509 2.535 5.978 1.00 1.00 C ATOM 371 CG ARG A 25 -6.315 1.936 7.167 1.00 1.00 C ATOM 372 CD ARG A 25 -6.624 0.439 6.949 1.00 1.00 C ATOM 373 NE ARG A 25 -7.461 -0.037 8.088 1.00 1.00 N ATOM 374 CZ ARG A 25 -7.017 -0.978 8.876 1.00 1.00 C ATOM 375 NH1 ARG A 25 -6.314 -0.645 9.923 1.00 1.00 N ATOM 376 NH2 ARG A 25 -7.290 -2.221 8.589 1.00 1.00 N ATOM 0 H ARG A 25 -6.479 0.958 3.992 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.188 3.638 5.131 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.769 1.810 5.639 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.962 3.415 6.316 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.749 2.060 8.090 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.248 2.486 7.289 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -7.149 0.293 6.005 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.699 -0.135 6.891 1.00 1.00 H new ATOM 0 HE ARG A 25 -8.381 0.373 8.251 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -6.119 0.338 10.115 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -5.959 -1.367 10.550 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.842 -2.444 7.761 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -6.952 -2.970 9.193 1.00 1.00 H new ATOM 390 N GLY A 26 -6.337 4.290 2.825 1.00 1.00 N ATOM 391 CA GLY A 26 -5.732 5.012 1.679 1.00 1.00 C ATOM 392 C GLY A 26 -6.196 6.470 1.621 1.00 1.00 C ATOM 393 O GLY A 26 -7.134 6.864 2.285 1.00 1.00 O ATOM 0 H GLY A 26 -7.350 4.390 2.891 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.646 4.979 1.760 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.998 4.508 0.750 1.00 1.00 H new ATOM 397 N LYS A 27 -5.499 7.219 0.807 1.00 1.00 N ATOM 398 CA LYS A 27 -5.804 8.675 0.613 1.00 1.00 C ATOM 399 C LYS A 27 -5.780 8.992 -0.887 1.00 1.00 C ATOM 400 O LYS A 27 -4.925 8.492 -1.591 1.00 1.00 O ATOM 401 CB LYS A 27 -4.740 9.520 1.340 1.00 1.00 C ATOM 402 CG LYS A 27 -4.762 9.211 2.859 1.00 1.00 C ATOM 403 CD LYS A 27 -3.636 9.979 3.592 1.00 1.00 C ATOM 404 CE LYS A 27 -3.866 11.501 3.533 1.00 1.00 C ATOM 405 NZ LYS A 27 -2.788 12.200 4.289 1.00 1.00 N ATOM 0 H LYS A 27 -4.712 6.878 0.254 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.788 8.908 1.021 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.752 9.306 0.931 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.930 10.580 1.174 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -5.730 9.488 3.277 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.641 8.140 3.019 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.590 9.656 4.632 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -2.674 9.737 3.140 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.874 11.838 2.496 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.840 11.748 3.956 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.945 13.227 4.248 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.801 11.887 5.281 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.865 11.974 3.866 1.00 1.00 H new ATOM 419 N CYS A 28 -6.698 9.809 -1.342 1.00 1.00 N ATOM 420 CA CYS A 28 -6.747 10.173 -2.788 1.00 1.00 C ATOM 421 C CYS A 28 -6.243 11.593 -3.055 1.00 1.00 C ATOM 422 O CYS A 28 -6.296 12.445 -2.189 1.00 1.00 O ATOM 423 CB CYS A 28 -8.174 10.051 -3.224 1.00 1.00 C ATOM 424 SG CYS A 28 -8.519 10.314 -4.979 1.00 1.00 S ATOM 0 H CYS A 28 -7.421 10.242 -0.767 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.092 9.505 -3.346 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.527 9.056 -2.954 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.766 10.765 -2.651 1.00 1.00 H new ATOM 429 N MET A 29 -5.771 11.784 -4.264 1.00 1.00 N ATOM 430 CA MET A 29 -5.238 13.114 -4.701 1.00 1.00 C ATOM 431 C MET A 29 -4.839 13.020 -6.174 1.00 1.00 C ATOM 432 O MET A 29 -4.345 11.991 -6.589 1.00 1.00 O ATOM 433 CB MET A 29 -3.992 13.508 -3.848 1.00 1.00 C ATOM 434 CG MET A 29 -2.898 12.416 -3.895 1.00 1.00 C ATOM 435 SD MET A 29 -1.384 12.734 -2.955 1.00 1.00 S ATOM 436 CE MET A 29 -0.492 13.667 -4.224 1.00 1.00 C ATOM 0 H MET A 29 -5.732 11.059 -4.981 1.00 1.00 H new ATOM 0 HA MET A 29 -6.006 13.875 -4.564 1.00 1.00 H new ATOM 0 HB2 MET A 29 -3.583 14.449 -4.215 1.00 1.00 H new ATOM 0 HB3 MET A 29 -4.296 13.674 -2.815 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.333 11.484 -3.533 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.623 12.256 -4.937 1.00 1.00 H new ATOM 0 HE1 MET A 29 0.504 13.917 -3.859 1.00 1.00 H new ATOM 0 HE2 MET A 29 -0.407 13.063 -5.127 1.00 1.00 H new ATOM 0 HE3 MET A 29 -1.036 14.584 -4.451 1.00 1.00 H new ATOM 446 N ASN A 30 -5.056 14.093 -6.902 1.00 1.00 N ATOM 447 CA ASN A 30 -4.723 14.171 -8.366 1.00 1.00 C ATOM 448 C ASN A 30 -4.972 12.806 -9.017 1.00 1.00 C ATOM 449 O ASN A 30 -4.066 12.138 -9.470 1.00 1.00 O ATOM 450 CB ASN A 30 -3.241 14.589 -8.505 1.00 1.00 C ATOM 451 CG ASN A 30 -3.015 15.923 -7.782 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.558 16.946 -8.148 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.219 15.952 -6.748 1.00 1.00 N ATOM 0 H ASN A 30 -5.465 14.949 -6.528 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.352 14.906 -8.868 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.594 13.820 -8.082 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.976 14.685 -9.558 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -2.057 16.829 -6.254 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.759 15.097 -6.434 1.00 1.00 H new ATOM 460 N LYS A 31 -6.239 12.468 -9.017 1.00 1.00 N ATOM 461 CA LYS A 31 -6.786 11.201 -9.566 1.00 1.00 C ATOM 462 C LYS A 31 -5.800 10.027 -9.483 1.00 1.00 C ATOM 463 O LYS A 31 -5.608 9.250 -10.399 1.00 1.00 O ATOM 464 CB LYS A 31 -7.236 11.438 -11.045 1.00 1.00 C ATOM 465 CG LYS A 31 -6.111 11.979 -11.956 1.00 1.00 C ATOM 466 CD LYS A 31 -6.100 13.528 -11.919 1.00 1.00 C ATOM 467 CE LYS A 31 -4.902 14.053 -12.709 1.00 1.00 C ATOM 468 NZ LYS A 31 -3.618 13.618 -12.087 1.00 1.00 N ATOM 0 H LYS A 31 -6.962 13.073 -8.626 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.639 10.918 -8.950 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -7.606 10.500 -11.458 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.069 12.141 -11.054 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.147 11.592 -11.626 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.261 11.632 -12.978 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -7.026 13.918 -12.342 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -6.049 13.876 -10.887 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -4.953 13.692 -13.736 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -4.939 15.142 -12.752 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -3.020 14.450 -11.908 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -3.814 13.133 -11.188 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -3.123 12.968 -12.730 1.00 1.00 H new ATOM 482 N LYS A 32 -5.203 9.983 -8.321 1.00 1.00 N ATOM 483 CA LYS A 32 -4.200 8.939 -7.964 1.00 1.00 C ATOM 484 C LYS A 32 -4.484 8.560 -6.516 1.00 1.00 C ATOM 485 O LYS A 32 -4.867 9.408 -5.732 1.00 1.00 O ATOM 486 CB LYS A 32 -2.761 9.497 -8.097 1.00 1.00 C ATOM 487 CG LYS A 32 -2.348 9.515 -9.592 1.00 1.00 C ATOM 488 CD LYS A 32 -0.881 9.991 -9.751 1.00 1.00 C ATOM 489 CE LYS A 32 -0.717 11.488 -9.405 1.00 1.00 C ATOM 490 NZ LYS A 32 -1.473 12.332 -10.374 1.00 1.00 N ATOM 0 H LYS A 32 -5.379 10.657 -7.576 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.274 8.077 -8.628 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.711 10.504 -7.683 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.067 8.882 -7.525 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.460 8.518 -10.017 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.012 10.175 -10.150 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -0.235 9.397 -9.105 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.553 9.818 -10.776 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -1.076 11.675 -8.393 1.00 1.00 H new ATOM 0 HE3 LYS A 32 0.339 11.759 -9.424 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -0.988 13.244 -10.493 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -1.525 11.845 -11.292 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -2.435 12.496 -10.015 1.00 1.00 H new ATOM 504 N CYS A 33 -4.282 7.308 -6.196 1.00 1.00 N ATOM 505 CA CYS A 33 -4.531 6.826 -4.819 1.00 1.00 C ATOM 506 C CYS A 33 -3.238 6.415 -4.118 1.00 1.00 C ATOM 507 O CYS A 33 -2.273 6.008 -4.738 1.00 1.00 O ATOM 508 CB CYS A 33 -5.516 5.647 -4.919 1.00 1.00 C ATOM 509 SG CYS A 33 -5.871 4.647 -3.452 1.00 1.00 S ATOM 0 H CYS A 33 -3.950 6.595 -6.845 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.955 7.627 -4.213 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.465 6.045 -5.279 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.140 4.973 -5.689 1.00 1.00 H new ATOM 514 N ARG A 34 -3.295 6.552 -2.821 1.00 1.00 N ATOM 515 CA ARG A 34 -2.165 6.218 -1.922 1.00 1.00 C ATOM 516 C ARG A 34 -2.682 5.188 -0.921 1.00 1.00 C ATOM 517 O ARG A 34 -3.837 5.230 -0.548 1.00 1.00 O ATOM 518 CB ARG A 34 -1.728 7.530 -1.245 1.00 1.00 C ATOM 519 CG ARG A 34 -0.437 7.357 -0.401 1.00 1.00 C ATOM 520 CD ARG A 34 -0.749 6.851 1.018 1.00 1.00 C ATOM 521 NE ARG A 34 0.544 6.445 1.642 1.00 1.00 N ATOM 522 CZ ARG A 34 0.920 6.930 2.795 1.00 1.00 C ATOM 523 NH1 ARG A 34 0.941 8.223 2.975 1.00 1.00 N ATOM 524 NH2 ARG A 34 1.261 6.092 3.733 1.00 1.00 N ATOM 0 H ARG A 34 -4.120 6.898 -2.332 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.303 5.793 -2.437 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.562 8.291 -2.007 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.533 7.891 -0.604 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.232 6.655 -0.899 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.089 8.310 -0.340 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -1.231 7.632 1.607 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -1.439 6.008 0.982 1.00 1.00 H new ATOM 0 HE ARG A 34 1.145 5.777 1.160 1.00 1.00 H new ATOM 0 HH11 ARG A 34 0.665 8.848 2.218 1.00 1.00 H new ATOM 0 HH12 ARG A 34 1.234 8.608 3.873 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.230 5.088 3.556 1.00 1.00 H new ATOM 0 HH22 ARG A 34 1.559 6.440 4.644 1.00 1.00 H new ATOM 538 N CYS A 35 -1.816 4.296 -0.519 1.00 1.00 N ATOM 539 CA CYS A 35 -2.194 3.244 0.455 1.00 1.00 C ATOM 540 C CYS A 35 -1.189 3.234 1.609 1.00 1.00 C ATOM 541 O CYS A 35 -0.114 3.792 1.499 1.00 1.00 O ATOM 542 CB CYS A 35 -2.195 1.942 -0.303 1.00 1.00 C ATOM 543 SG CYS A 35 -3.169 1.921 -1.829 1.00 1.00 S ATOM 0 H CYS A 35 -0.846 4.256 -0.833 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.177 3.418 0.893 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.164 1.685 -0.548 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.570 1.159 0.356 1.00 1.00 H new