USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=13 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 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 ASN : amide:sc= -3.46 K(o=-3.8,f=-6.3!) USER MOD Set 1.3: A 32 LYS NZ :NH3+ -147:sc= -0.307 (180deg=0.198) USER MOD Set 2.1: A 18 LYS NZ :NH3+ 160:sc= 0.465 (180deg=0) USER MOD Set 2.2: A 22 ASN :FLIP amide:sc= 0.00831 F(o=-4.2!,f=0.47) USER MOD Set 3.1: A 11 ASN :FLIP amide:sc= 1.73 F(o=-3.6,f=0.49) USER MOD Set 3.2: A 12 GLN :FLIP amide:sc= -1.24 F(o=-0.3,f=0.49) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.307 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 HIS :FLIP no HD1:sc= -0.139 F(o=-0.86,f=-0.14) USER MOD Single : A 23 THR OG1 : rot 160:sc= -0.0226 USER MOD Single : A 24 ASN :FLIP amide:sc= 0.41 F(o=-0.82,f=0.41) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 155:sc= -0.529 (180deg=-1.43!) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 5 -3.202 3.616 -9.718 1.00 1.00 N ATOM 67 CA GLU A 5 -4.675 3.560 -9.990 1.00 1.00 C ATOM 68 C GLU A 5 -5.227 4.976 -9.738 1.00 1.00 C ATOM 69 O GLU A 5 -4.602 5.763 -9.049 1.00 1.00 O ATOM 70 CB GLU A 5 -5.320 2.542 -9.021 1.00 1.00 C ATOM 71 CG GLU A 5 -6.409 1.666 -9.697 1.00 1.00 C ATOM 72 CD GLU A 5 -7.517 2.514 -10.350 1.00 1.00 C ATOM 73 OE1 GLU A 5 -8.433 2.871 -9.628 1.00 1.00 O ATOM 74 OE2 GLU A 5 -7.383 2.762 -11.537 1.00 1.00 O ATOM 0 HA GLU A 5 -4.893 3.247 -11.011 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.543 1.895 -8.613 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.762 3.078 -8.181 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.945 1.033 -10.453 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.852 1.003 -8.954 1.00 1.00 H new ATOM 81 N SER A 6 -6.383 5.250 -10.291 1.00 1.00 N ATOM 82 CA SER A 6 -7.035 6.564 -10.142 1.00 1.00 C ATOM 83 C SER A 6 -8.045 6.589 -8.994 1.00 1.00 C ATOM 84 O SER A 6 -8.501 5.559 -8.534 1.00 1.00 O ATOM 85 CB SER A 6 -7.731 6.889 -11.445 1.00 1.00 C ATOM 86 OG SER A 6 -6.695 6.898 -12.416 1.00 1.00 O ATOM 0 H SER A 6 -6.910 4.585 -10.857 1.00 1.00 H new ATOM 0 HA SER A 6 -6.273 7.306 -9.904 1.00 1.00 H new ATOM 0 HB2 SER A 6 -8.491 6.145 -11.684 1.00 1.00 H new ATOM 0 HB3 SER A 6 -8.235 7.854 -11.395 1.00 1.00 H new ATOM 0 HG SER A 6 -7.074 7.102 -13.297 1.00 1.00 H new ATOM 92 N CYS A 7 -8.354 7.791 -8.575 1.00 1.00 N ATOM 93 CA CYS A 7 -9.328 7.999 -7.460 1.00 1.00 C ATOM 94 C CYS A 7 -10.256 9.165 -7.765 1.00 1.00 C ATOM 95 O CYS A 7 -10.038 9.963 -8.656 1.00 1.00 O ATOM 96 CB CYS A 7 -8.558 8.289 -6.177 1.00 1.00 C ATOM 97 SG CYS A 7 -7.700 9.878 -6.083 1.00 1.00 S ATOM 0 H CYS A 7 -7.966 8.650 -8.965 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.930 7.098 -7.345 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.255 8.229 -5.341 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -7.823 7.497 -6.036 1.00 1.00 H new ATOM 102 N THR A 8 -11.277 9.181 -6.961 1.00 1.00 N ATOM 103 CA THR A 8 -12.351 10.209 -7.013 1.00 1.00 C ATOM 104 C THR A 8 -12.274 10.840 -5.623 1.00 1.00 C ATOM 105 O THR A 8 -12.254 12.046 -5.466 1.00 1.00 O ATOM 106 CB THR A 8 -13.695 9.526 -7.238 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.556 8.858 -8.484 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.824 10.547 -7.462 1.00 1.00 C ATOM 0 H THR A 8 -11.417 8.484 -6.230 1.00 1.00 H new ATOM 0 HA THR A 8 -12.241 10.940 -7.814 1.00 1.00 H new ATOM 0 HB THR A 8 -13.936 8.898 -6.381 1.00 1.00 H new ATOM 0 HG1 THR A 8 -14.389 8.389 -8.698 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.765 10.020 -7.619 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.910 11.192 -6.587 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.597 11.153 -8.339 1.00 1.00 H new ATOM 116 N ALA A 9 -12.238 9.953 -4.660 1.00 1.00 N ATOM 117 CA ALA A 9 -12.160 10.343 -3.220 1.00 1.00 C ATOM 118 C ALA A 9 -11.320 9.307 -2.471 1.00 1.00 C ATOM 119 O ALA A 9 -11.032 8.249 -2.998 1.00 1.00 O ATOM 120 CB ALA A 9 -13.577 10.389 -2.638 1.00 1.00 C ATOM 0 H ALA A 9 -12.260 8.946 -4.819 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.698 11.325 -3.118 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.530 10.673 -1.587 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.171 11.121 -3.185 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.039 9.406 -2.728 1.00 1.00 H new ATOM 126 N SER A 10 -10.949 9.642 -1.260 1.00 1.00 N ATOM 127 CA SER A 10 -10.140 8.736 -0.407 1.00 1.00 C ATOM 128 C SER A 10 -11.005 7.481 -0.187 1.00 1.00 C ATOM 129 O SER A 10 -10.558 6.350 -0.226 1.00 1.00 O ATOM 130 CB SER A 10 -9.859 9.467 0.894 1.00 1.00 C ATOM 131 OG SER A 10 -9.056 10.572 0.504 1.00 1.00 O ATOM 0 H SER A 10 -11.183 10.532 -0.821 1.00 1.00 H new ATOM 0 HA SER A 10 -9.185 8.449 -0.847 1.00 1.00 H new ATOM 0 HB2 SER A 10 -10.781 9.794 1.375 1.00 1.00 H new ATOM 0 HB3 SER A 10 -9.338 8.827 1.606 1.00 1.00 H new ATOM 0 HG SER A 10 -8.828 11.105 1.294 1.00 1.00 H new ATOM 137 N ASN A 11 -12.257 7.790 0.043 1.00 1.00 N ATOM 138 CA ASN A 11 -13.324 6.782 0.283 1.00 1.00 C ATOM 139 C ASN A 11 -13.311 5.685 -0.784 1.00 1.00 C ATOM 140 O ASN A 11 -13.607 4.538 -0.509 1.00 1.00 O ATOM 141 CB ASN A 11 -14.657 7.543 0.309 1.00 1.00 C ATOM 142 CG ASN A 11 -15.855 6.618 0.568 1.00 1.00 C ATOM 143 OD1 ASN A 11 -16.884 6.675 -0.232 1.00 1.00 O flip ATOM 144 ND2 ASN A 11 -15.876 5.840 1.498 1.00 1.00 N flip ATOM 0 H ASN A 11 -12.593 8.752 0.074 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.164 6.268 1.231 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.619 8.309 1.083 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.797 8.057 -0.642 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -15.080 5.783 2.133 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.690 5.243 1.645 1.00 1.00 H new ATOM 151 N GLN A 12 -12.962 6.096 -1.975 1.00 1.00 N ATOM 152 CA GLN A 12 -12.885 5.202 -3.142 1.00 1.00 C ATOM 153 C GLN A 12 -11.471 4.628 -3.236 1.00 1.00 C ATOM 154 O GLN A 12 -11.295 3.499 -3.647 1.00 1.00 O ATOM 155 CB GLN A 12 -13.217 6.029 -4.381 1.00 1.00 C ATOM 156 CG GLN A 12 -14.724 6.071 -4.704 1.00 1.00 C ATOM 157 CD GLN A 12 -15.505 6.706 -3.552 1.00 1.00 C ATOM 158 OE1 GLN A 12 -15.946 7.926 -3.684 1.00 1.00 O flip ATOM 159 NE2 GLN A 12 -15.716 6.097 -2.524 1.00 1.00 N flip ATOM 0 H GLN A 12 -12.718 7.064 -2.183 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.587 4.373 -3.056 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -12.856 7.047 -4.237 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.681 5.619 -5.237 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -14.889 6.639 -5.619 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -15.091 5.061 -4.886 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.373 5.142 -2.417 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -16.237 6.540 -1.767 1.00 1.00 H new ATOM 168 N CYS A 13 -10.510 5.429 -2.846 1.00 1.00 N ATOM 169 CA CYS A 13 -9.078 4.986 -2.892 1.00 1.00 C ATOM 170 C CYS A 13 -8.915 3.713 -2.066 1.00 1.00 C ATOM 171 O CYS A 13 -8.104 2.864 -2.378 1.00 1.00 O ATOM 172 CB CYS A 13 -8.180 6.094 -2.332 1.00 1.00 C ATOM 173 SG CYS A 13 -6.428 5.721 -2.082 1.00 1.00 S ATOM 0 H CYS A 13 -10.655 6.376 -2.496 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.790 4.783 -3.923 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.247 6.950 -3.004 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.595 6.408 -1.374 1.00 1.00 H new ATOM 178 N TRP A 14 -9.706 3.633 -1.027 1.00 1.00 N ATOM 179 CA TRP A 14 -9.675 2.453 -0.119 1.00 1.00 C ATOM 180 C TRP A 14 -9.884 1.174 -0.926 1.00 1.00 C ATOM 181 O TRP A 14 -9.159 0.213 -0.773 1.00 1.00 O ATOM 182 CB TRP A 14 -10.789 2.564 0.915 1.00 1.00 C ATOM 183 CG TRP A 14 -10.658 3.836 1.757 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.521 4.549 1.978 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.672 4.413 2.423 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.925 5.519 2.773 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.207 5.529 3.105 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.014 4.046 2.504 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.084 6.286 3.876 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.891 4.802 3.275 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.427 5.923 3.962 1.00 1.00 C ATOM 0 H TRP A 14 -10.383 4.350 -0.767 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.707 2.423 0.382 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.755 2.560 0.410 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.767 1.692 1.568 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.528 4.365 1.595 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.280 6.230 3.117 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.372 3.178 1.970 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.724 7.155 4.408 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.932 4.521 3.341 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.108 6.510 4.561 1.00 1.00 H new ATOM 202 N SER A 15 -10.890 1.240 -1.761 1.00 1.00 N ATOM 203 CA SER A 15 -11.280 0.108 -2.643 1.00 1.00 C ATOM 204 C SER A 15 -10.092 -0.385 -3.461 1.00 1.00 C ATOM 205 O SER A 15 -9.886 -1.574 -3.608 1.00 1.00 O ATOM 206 CB SER A 15 -12.414 0.570 -3.579 1.00 1.00 C ATOM 207 OG SER A 15 -12.766 -0.599 -4.306 1.00 1.00 O ATOM 0 H SER A 15 -11.477 2.067 -1.868 1.00 1.00 H new ATOM 0 HA SER A 15 -11.624 -0.721 -2.024 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.262 0.958 -3.015 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.081 1.367 -4.244 1.00 1.00 H new ATOM 0 HG SER A 15 -13.491 -0.390 -4.931 1.00 1.00 H new ATOM 213 N ILE A 16 -9.351 0.568 -3.965 1.00 1.00 N ATOM 214 CA ILE A 16 -8.153 0.225 -4.789 1.00 1.00 C ATOM 215 C ILE A 16 -7.140 -0.455 -3.875 1.00 1.00 C ATOM 216 O ILE A 16 -6.650 -1.520 -4.186 1.00 1.00 O ATOM 217 CB ILE A 16 -7.524 1.504 -5.402 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.363 2.078 -6.583 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.077 1.245 -5.906 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.738 2.593 -6.138 1.00 1.00 C ATOM 0 H ILE A 16 -9.523 1.566 -3.842 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.443 -0.433 -5.608 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.509 2.236 -4.594 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.810 2.891 -7.054 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.497 1.304 -7.338 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.669 2.163 -6.329 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.454 0.921 -5.072 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.092 0.469 -6.671 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.278 2.981 -7.002 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.306 1.776 -5.692 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.609 3.388 -5.404 1.00 1.00 H new ATOM 232 N CYS A 17 -6.870 0.183 -2.771 1.00 1.00 N ATOM 233 CA CYS A 17 -5.895 -0.365 -1.789 1.00 1.00 C ATOM 234 C CYS A 17 -6.395 -1.661 -1.149 1.00 1.00 C ATOM 235 O CYS A 17 -5.621 -2.387 -0.558 1.00 1.00 O ATOM 236 CB CYS A 17 -5.649 0.691 -0.725 1.00 1.00 C ATOM 237 SG CYS A 17 -4.957 2.258 -1.297 1.00 1.00 S ATOM 0 H CYS A 17 -7.290 1.073 -2.504 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.968 -0.609 -2.308 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.594 0.897 -0.223 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.976 0.272 0.023 1.00 1.00 H new ATOM 242 N LYS A 18 -7.670 -1.913 -1.290 1.00 1.00 N ATOM 243 CA LYS A 18 -8.279 -3.136 -0.719 1.00 1.00 C ATOM 244 C LYS A 18 -8.002 -4.295 -1.686 1.00 1.00 C ATOM 245 O LYS A 18 -7.893 -5.431 -1.267 1.00 1.00 O ATOM 246 CB LYS A 18 -9.776 -2.866 -0.557 1.00 1.00 C ATOM 247 CG LYS A 18 -10.485 -3.986 0.216 1.00 1.00 C ATOM 248 CD LYS A 18 -9.986 -3.984 1.665 1.00 1.00 C ATOM 249 CE LYS A 18 -10.717 -5.062 2.451 1.00 1.00 C ATOM 250 NZ LYS A 18 -10.200 -5.054 3.841 1.00 1.00 N ATOM 0 H LYS A 18 -8.322 -1.307 -1.788 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.865 -3.400 0.254 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.919 -1.920 -0.035 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.233 -2.760 -1.541 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -11.564 -3.837 0.189 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -10.285 -4.951 -0.250 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.911 -4.164 1.692 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -10.157 -3.008 2.119 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -11.791 -4.875 2.444 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.560 -6.039 1.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.886 -5.519 4.469 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.295 -5.566 3.878 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.055 -4.072 4.152 1.00 1.00 H new ATOM 264 N ARG A 19 -7.898 -3.971 -2.952 1.00 1.00 N ATOM 265 CA ARG A 19 -7.626 -4.996 -3.991 1.00 1.00 C ATOM 266 C ARG A 19 -6.148 -4.933 -4.422 1.00 1.00 C ATOM 267 O ARG A 19 -5.727 -5.623 -5.331 1.00 1.00 O ATOM 268 CB ARG A 19 -8.564 -4.723 -5.160 1.00 1.00 C ATOM 269 CG ARG A 19 -8.282 -3.377 -5.852 1.00 1.00 C ATOM 270 CD ARG A 19 -9.355 -3.093 -6.911 1.00 1.00 C ATOM 271 NE ARG A 19 -10.661 -2.943 -6.201 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.685 -3.679 -6.537 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.319 -3.411 -7.645 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.039 -4.660 -5.754 1.00 1.00 N ATOM 0 H ARG A 19 -7.993 -3.020 -3.309 1.00 1.00 H new ATOM 0 HA ARG A 19 -7.803 -6.001 -3.608 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.471 -5.527 -5.890 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.594 -4.734 -4.803 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.268 -2.576 -5.113 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.297 -3.398 -6.318 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.115 -2.186 -7.466 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.404 -3.907 -7.635 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.753 -2.261 -5.448 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.012 -2.636 -8.234 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.121 -3.976 -7.923 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.518 -4.841 -4.896 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -12.837 -5.246 -6.000 1.00 1.00 H new ATOM 288 N LEU A 20 -5.424 -4.090 -3.730 1.00 1.00 N ATOM 289 CA LEU A 20 -3.960 -3.881 -3.986 1.00 1.00 C ATOM 290 C LEU A 20 -3.165 -4.399 -2.785 1.00 1.00 C ATOM 291 O LEU A 20 -2.424 -5.358 -2.880 1.00 1.00 O ATOM 292 CB LEU A 20 -3.638 -2.361 -4.173 1.00 1.00 C ATOM 293 CG LEU A 20 -2.954 -2.081 -5.528 1.00 1.00 C ATOM 294 CD1 LEU A 20 -3.956 -2.299 -6.631 1.00 1.00 C ATOM 295 CD2 LEU A 20 -2.437 -0.635 -5.578 1.00 1.00 C ATOM 0 H LEU A 20 -5.798 -3.518 -2.973 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.688 -4.418 -4.895 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.560 -1.783 -4.105 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.991 -2.024 -3.363 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.107 -2.756 -5.652 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -3.485 -2.104 -7.594 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -4.310 -3.329 -6.602 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -4.799 -1.621 -6.496 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -1.957 -0.453 -6.540 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.272 0.054 -5.453 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -1.714 -0.479 -4.777 1.00 1.00 H new ATOM 307 N HIS A 21 -3.366 -3.712 -1.692 1.00 1.00 N ATOM 308 CA HIS A 21 -2.691 -4.034 -0.403 1.00 1.00 C ATOM 309 C HIS A 21 -3.707 -4.189 0.744 1.00 1.00 C ATOM 310 O HIS A 21 -3.539 -3.636 1.813 1.00 1.00 O ATOM 311 CB HIS A 21 -1.682 -2.890 -0.166 1.00 1.00 C ATOM 312 CG HIS A 21 -0.633 -2.953 -1.290 1.00 1.00 C ATOM 313 ND1 HIS A 21 -0.521 -2.263 -2.492 1.00 1.00 N flip ATOM 314 CD2 HIS A 21 0.390 -3.741 -1.285 1.00 1.00 C flip ATOM 315 CE1 HIS A 21 0.551 -2.662 -3.145 1.00 1.00 C flip ATOM 316 NE2 HIS A 21 1.081 -3.572 -2.367 1.00 1.00 N flip ATOM 0 H HIS A 21 -3.995 -2.911 -1.640 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.176 -4.994 -0.440 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -2.189 -1.925 -0.170 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -1.205 -2.996 0.809 1.00 1.00 H new ATOM 0 HD2 HIS A 21 0.633 -4.437 -0.496 1.00 1.00 H new ATOM 0 HE1 HIS A 21 0.911 -2.317 -4.103 1.00 1.00 H new ATOM 0 HE2 HIS A 21 1.935 -4.085 -2.587 1.00 1.00 H new ATOM 324 N ASN A 22 -4.724 -4.962 0.439 1.00 1.00 N ATOM 325 CA ASN A 22 -5.871 -5.305 1.343 1.00 1.00 C ATOM 326 C ASN A 22 -6.044 -4.391 2.566 1.00 1.00 C ATOM 327 O ASN A 22 -6.030 -4.810 3.708 1.00 1.00 O ATOM 328 CB ASN A 22 -5.678 -6.783 1.776 1.00 1.00 C ATOM 329 CG ASN A 22 -6.895 -7.326 2.556 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.943 -6.569 2.754 1.00 1.00 O flip ATOM 331 ND2 ASN A 22 -6.901 -8.459 2.994 1.00 1.00 N flip ATOM 0 H ASN A 22 -4.807 -5.403 -0.477 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.793 -5.152 0.782 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.510 -7.400 0.893 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.785 -6.865 2.396 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -6.094 -9.066 2.850 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -7.713 -8.804 3.505 1.00 1.00 H new ATOM 338 N THR A 23 -6.198 -3.139 2.240 1.00 1.00 N ATOM 339 CA THR A 23 -6.391 -2.088 3.277 1.00 1.00 C ATOM 340 C THR A 23 -7.488 -1.098 2.860 1.00 1.00 C ATOM 341 O THR A 23 -7.877 -1.029 1.709 1.00 1.00 O ATOM 342 CB THR A 23 -5.033 -1.370 3.487 1.00 1.00 C ATOM 343 OG1 THR A 23 -5.259 -0.408 4.507 1.00 1.00 O ATOM 344 CG2 THR A 23 -4.606 -0.551 2.276 1.00 1.00 C ATOM 0 H THR A 23 -6.198 -2.793 1.280 1.00 1.00 H new ATOM 0 HA THR A 23 -6.718 -2.540 4.213 1.00 1.00 H new ATOM 0 HB THR A 23 -4.276 -2.125 3.700 1.00 1.00 H new ATOM 0 HG1 THR A 23 -4.403 -0.150 4.908 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.649 -0.071 2.480 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.506 -1.206 1.411 1.00 1.00 H new ATOM 0 HG23 THR A 23 -5.357 0.211 2.069 1.00 1.00 H new ATOM 352 N ASN A 24 -7.938 -0.367 3.846 1.00 1.00 N ATOM 353 CA ASN A 24 -8.997 0.661 3.686 1.00 1.00 C ATOM 354 C ASN A 24 -8.452 1.977 4.271 1.00 1.00 C ATOM 355 O ASN A 24 -9.180 2.890 4.611 1.00 1.00 O ATOM 356 CB ASN A 24 -10.216 0.155 4.442 1.00 1.00 C ATOM 357 CG ASN A 24 -11.486 0.927 4.052 1.00 1.00 C ATOM 358 OD1 ASN A 24 -12.394 0.325 3.335 1.00 1.00 O flip ATOM 359 ND2 ASN A 24 -11.669 2.080 4.391 1.00 1.00 N flip ATOM 0 H ASN A 24 -7.592 -0.450 4.802 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.277 0.841 2.648 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.357 -0.906 4.236 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -10.046 0.252 5.514 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -10.968 2.564 4.952 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -12.524 2.563 4.115 1.00 1.00 H new ATOM 366 N ARG A 25 -7.150 2.002 4.355 1.00 1.00 N ATOM 367 CA ARG A 25 -6.401 3.173 4.896 1.00 1.00 C ATOM 368 C ARG A 25 -5.601 3.820 3.763 1.00 1.00 C ATOM 369 O ARG A 25 -4.384 3.809 3.744 1.00 1.00 O ATOM 370 CB ARG A 25 -5.455 2.688 6.043 1.00 1.00 C ATOM 371 CG ARG A 25 -6.248 2.172 7.271 1.00 1.00 C ATOM 372 CD ARG A 25 -6.779 0.732 7.036 1.00 1.00 C ATOM 373 NE ARG A 25 -7.593 0.241 8.192 1.00 1.00 N ATOM 374 CZ ARG A 25 -7.769 0.946 9.280 1.00 1.00 C ATOM 375 NH1 ARG A 25 -6.909 0.827 10.254 1.00 1.00 N ATOM 376 NH2 ARG A 25 -8.797 1.744 9.352 1.00 1.00 N ATOM 0 H ARG A 25 -6.553 1.230 4.060 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.090 3.913 5.303 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.809 1.894 5.669 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.806 3.509 6.349 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.607 2.186 8.152 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.084 2.841 7.474 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -7.386 0.712 6.131 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.939 0.058 6.871 1.00 1.00 H new ATOM 0 HE ARG A 25 -8.028 -0.680 8.129 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -6.116 0.192 10.159 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -7.030 1.369 11.110 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -9.447 1.810 8.569 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -8.952 2.302 10.192 1.00 1.00 H new ATOM 390 N GLY A 26 -6.351 4.362 2.839 1.00 1.00 N ATOM 391 CA GLY A 26 -5.782 5.045 1.655 1.00 1.00 C ATOM 392 C GLY A 26 -6.360 6.447 1.487 1.00 1.00 C ATOM 393 O GLY A 26 -7.355 6.797 2.094 1.00 1.00 O ATOM 0 H GLY A 26 -7.371 4.355 2.865 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.698 5.107 1.755 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.987 4.456 0.761 1.00 1.00 H new ATOM 397 N LYS A 27 -5.695 7.202 0.652 1.00 1.00 N ATOM 398 CA LYS A 27 -6.124 8.611 0.367 1.00 1.00 C ATOM 399 C LYS A 27 -6.092 8.933 -1.130 1.00 1.00 C ATOM 400 O LYS A 27 -5.362 8.320 -1.883 1.00 1.00 O ATOM 401 CB LYS A 27 -5.189 9.588 1.107 1.00 1.00 C ATOM 402 CG LYS A 27 -5.308 9.394 2.638 1.00 1.00 C ATOM 403 CD LYS A 27 -4.348 10.351 3.391 1.00 1.00 C ATOM 404 CE LYS A 27 -4.730 11.825 3.148 1.00 1.00 C ATOM 405 NZ LYS A 27 -3.839 12.715 3.945 1.00 1.00 N ATOM 0 H LYS A 27 -4.861 6.901 0.147 1.00 1.00 H new ATOM 0 HA LYS A 27 -7.152 8.718 0.713 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -4.158 9.424 0.792 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -5.443 10.615 0.843 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -6.335 9.579 2.954 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -5.076 8.361 2.897 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -4.379 10.136 4.459 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -3.324 10.178 3.060 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -4.643 12.063 2.088 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -5.770 11.992 3.428 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -4.100 13.708 3.778 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -3.943 12.495 4.956 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.851 12.564 3.658 1.00 1.00 H new ATOM 419 N CYS A 28 -6.890 9.899 -1.511 1.00 1.00 N ATOM 420 CA CYS A 28 -6.971 10.333 -2.933 1.00 1.00 C ATOM 421 C CYS A 28 -6.211 11.648 -3.135 1.00 1.00 C ATOM 422 O CYS A 28 -6.413 12.605 -2.412 1.00 1.00 O ATOM 423 CB CYS A 28 -8.429 10.496 -3.249 1.00 1.00 C ATOM 424 SG CYS A 28 -8.894 11.013 -4.919 1.00 1.00 S ATOM 0 H CYS A 28 -7.502 10.415 -0.878 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.514 9.600 -3.598 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.921 9.545 -3.047 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.841 11.223 -2.549 1.00 1.00 H new ATOM 429 N MET A 29 -5.355 11.635 -4.124 1.00 1.00 N ATOM 430 CA MET A 29 -4.524 12.825 -4.471 1.00 1.00 C ATOM 431 C MET A 29 -4.395 12.847 -5.992 1.00 1.00 C ATOM 432 O MET A 29 -4.180 11.802 -6.572 1.00 1.00 O ATOM 433 CB MET A 29 -3.137 12.684 -3.780 1.00 1.00 C ATOM 434 CG MET A 29 -2.455 11.334 -4.125 1.00 1.00 C ATOM 435 SD MET A 29 -0.841 11.006 -3.372 1.00 1.00 S ATOM 436 CE MET A 29 0.200 11.722 -4.668 1.00 1.00 C ATOM 0 H MET A 29 -5.194 10.825 -4.722 1.00 1.00 H new ATOM 0 HA MET A 29 -4.972 13.758 -4.129 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.492 13.506 -4.089 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.259 12.764 -2.700 1.00 1.00 H new ATOM 0 HG2 MET A 29 -3.132 10.530 -3.836 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.340 11.281 -5.208 1.00 1.00 H new ATOM 0 HE1 MET A 29 1.249 11.619 -4.390 1.00 1.00 H new ATOM 0 HE2 MET A 29 0.021 11.201 -5.608 1.00 1.00 H new ATOM 0 HE3 MET A 29 -0.042 12.778 -4.787 1.00 1.00 H new ATOM 446 N ASN A 30 -4.516 14.019 -6.576 1.00 1.00 N ATOM 447 CA ASN A 30 -4.418 14.215 -8.066 1.00 1.00 C ATOM 448 C ASN A 30 -4.848 12.942 -8.810 1.00 1.00 C ATOM 449 O ASN A 30 -4.085 12.239 -9.443 1.00 1.00 O ATOM 450 CB ASN A 30 -2.944 14.630 -8.411 1.00 1.00 C ATOM 451 CG ASN A 30 -1.880 13.665 -7.862 1.00 1.00 C ATOM 452 OD1 ASN A 30 -1.753 13.448 -6.674 1.00 1.00 O ATOM 453 ND2 ASN A 30 -1.085 13.065 -8.701 1.00 1.00 N ATOM 0 H ASN A 30 -4.685 14.883 -6.061 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.094 15.006 -8.391 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.839 14.693 -9.494 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.755 15.627 -8.014 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -0.370 12.424 -8.357 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.178 13.236 -9.702 1.00 1.00 H new ATOM 460 N LYS A 31 -6.133 12.753 -8.649 1.00 1.00 N ATOM 461 CA LYS A 31 -6.945 11.640 -9.192 1.00 1.00 C ATOM 462 C LYS A 31 -6.205 10.304 -9.292 1.00 1.00 C ATOM 463 O LYS A 31 -6.270 9.591 -10.275 1.00 1.00 O ATOM 464 CB LYS A 31 -7.508 12.059 -10.594 1.00 1.00 C ATOM 465 CG LYS A 31 -6.401 12.427 -11.622 1.00 1.00 C ATOM 466 CD LYS A 31 -5.961 13.922 -11.546 1.00 1.00 C ATOM 467 CE LYS A 31 -6.875 14.829 -12.405 1.00 1.00 C ATOM 468 NZ LYS A 31 -8.210 15.023 -11.771 1.00 1.00 N ATOM 0 H LYS A 31 -6.698 13.403 -8.102 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.752 11.465 -8.481 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.108 11.242 -10.995 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.175 12.912 -10.469 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.532 11.791 -11.453 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.763 12.213 -12.628 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -5.986 14.257 -10.509 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -4.930 14.016 -11.887 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -6.396 15.797 -12.548 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -7.002 14.387 -13.393 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -8.626 15.916 -12.104 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -8.835 14.232 -12.029 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -8.102 15.056 -10.737 1.00 1.00 H new ATOM 482 N LYS A 32 -5.514 10.040 -8.213 1.00 1.00 N ATOM 483 CA LYS A 32 -4.713 8.791 -8.056 1.00 1.00 C ATOM 484 C LYS A 32 -4.821 8.355 -6.604 1.00 1.00 C ATOM 485 O LYS A 32 -5.060 9.180 -5.743 1.00 1.00 O ATOM 486 CB LYS A 32 -3.244 9.052 -8.453 1.00 1.00 C ATOM 487 CG LYS A 32 -3.165 9.045 -10.006 1.00 1.00 C ATOM 488 CD LYS A 32 -1.701 9.089 -10.504 1.00 1.00 C ATOM 489 CE LYS A 32 -1.064 10.457 -10.229 1.00 1.00 C ATOM 490 NZ LYS A 32 -1.775 11.519 -10.999 1.00 1.00 N ATOM 0 H LYS A 32 -5.472 10.663 -7.406 1.00 1.00 H new ATOM 0 HA LYS A 32 -5.090 8.002 -8.707 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.905 10.009 -8.057 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.593 8.285 -8.034 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.654 8.150 -10.391 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.710 9.902 -10.402 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.122 8.309 -10.010 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -1.671 8.879 -11.573 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -1.108 10.679 -9.163 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -0.010 10.439 -10.508 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -1.099 12.259 -11.275 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -2.201 11.103 -11.852 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -2.522 11.936 -10.407 1.00 1.00 H new ATOM 504 N CYS A 33 -4.632 7.085 -6.352 1.00 1.00 N ATOM 505 CA CYS A 33 -4.735 6.592 -4.956 1.00 1.00 C ATOM 506 C CYS A 33 -3.422 6.289 -4.226 1.00 1.00 C ATOM 507 O CYS A 33 -2.403 5.982 -4.810 1.00 1.00 O ATOM 508 CB CYS A 33 -5.633 5.344 -5.004 1.00 1.00 C ATOM 509 SG CYS A 33 -5.887 4.381 -3.493 1.00 1.00 S ATOM 0 H CYS A 33 -4.412 6.376 -7.051 1.00 1.00 H new ATOM 0 HA CYS A 33 -5.147 7.406 -4.360 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.614 5.659 -5.361 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.220 4.672 -5.756 1.00 1.00 H new ATOM 514 N ARG A 34 -3.538 6.416 -2.929 1.00 1.00 N ATOM 515 CA ARG A 34 -2.446 6.186 -1.959 1.00 1.00 C ATOM 516 C ARG A 34 -2.892 5.147 -0.926 1.00 1.00 C ATOM 517 O ARG A 34 -4.045 5.132 -0.551 1.00 1.00 O ATOM 518 CB ARG A 34 -2.159 7.526 -1.301 1.00 1.00 C ATOM 519 CG ARG A 34 -1.090 7.426 -0.192 1.00 1.00 C ATOM 520 CD ARG A 34 0.202 6.827 -0.731 1.00 1.00 C ATOM 521 NE ARG A 34 1.205 6.832 0.372 1.00 1.00 N ATOM 522 CZ ARG A 34 2.317 7.498 0.239 1.00 1.00 C ATOM 523 NH1 ARG A 34 3.220 7.058 -0.592 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.485 8.581 0.946 1.00 1.00 N ATOM 0 H ARG A 34 -4.414 6.690 -2.484 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.547 5.803 -2.441 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.826 8.235 -2.059 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -3.081 7.923 -0.877 1.00 1.00 H new ATOM 0 HG2 ARG A 34 -0.892 8.417 0.218 1.00 1.00 H new ATOM 0 HG3 ARG A 34 -1.466 6.812 0.626 1.00 1.00 H new ATOM 0 HD2 ARG A 34 0.032 5.811 -1.087 1.00 1.00 H new ATOM 0 HD3 ARG A 34 0.566 7.406 -1.580 1.00 1.00 H new ATOM 0 HE ARG A 34 1.021 6.314 1.231 1.00 1.00 H new ATOM 0 HH11 ARG A 34 3.050 6.205 -1.125 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.096 7.567 -0.709 1.00 1.00 H new ATOM 0 HH21 ARG A 34 1.754 8.890 1.587 1.00 1.00 H new ATOM 0 HH22 ARG A 34 3.347 9.119 0.858 1.00 1.00 H new ATOM 538 N CYS A 35 -1.975 4.315 -0.504 1.00 1.00 N ATOM 539 CA CYS A 35 -2.272 3.264 0.504 1.00 1.00 C ATOM 540 C CYS A 35 -1.226 3.437 1.613 1.00 1.00 C ATOM 541 O CYS A 35 -0.165 3.973 1.354 1.00 1.00 O ATOM 542 CB CYS A 35 -2.148 1.930 -0.188 1.00 1.00 C ATOM 543 SG CYS A 35 -3.053 1.752 -1.743 1.00 1.00 S ATOM 0 H CYS A 35 -1.008 4.324 -0.828 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.271 3.331 0.934 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.092 1.741 -0.382 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -2.489 1.155 0.498 1.00 1.00 H new