USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 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 18 LYS NZ :NH3+ -132:sc= -0.0872 (180deg=-0.525) USER MOD Set 1.2: A 22 ASN : amide:sc= -0.295 K(o=-0.38,f=-2.2) USER MOD Set 2.1: A 8 THR OG1 : rot 86:sc= 0.18 USER MOD Set 2.2: A 12 GLN : amide:sc= 0.245 K(o=0.43,f=-1.7!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0433 USER MOD Single : A 10 SER OG : rot 180:sc= -0.141 USER MOD Single : A 11 ASN : amide:sc= -0.765 K(o=-0.77,f=-1.7) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.424 X(o=-0.42,f=-0.17) USER MOD Single : A 23 THR OG1 : rot -81:sc= 0.53 USER MOD Single : A 24 ASN : amide:sc= -0.82 K(o=-0.82,f=-1.6) USER MOD Single : A 27 LYS NZ :NH3+ 144:sc= -0.118 (180deg=-2.3!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.187 K(o=-0.19,f=0.54) USER MOD Single : A 31 LYS NZ :NH3+ 148:sc= -1.11 (180deg=-2.96!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N GLU A 5 -2.706 4.045 -10.135 1.00 1.00 N ATOM 67 CA GLU A 5 -4.167 3.749 -10.264 1.00 1.00 C ATOM 68 C GLU A 5 -4.894 5.050 -9.899 1.00 1.00 C ATOM 69 O GLU A 5 -4.364 5.845 -9.147 1.00 1.00 O ATOM 70 CB GLU A 5 -4.480 2.602 -9.289 1.00 1.00 C ATOM 71 CG GLU A 5 -5.903 2.020 -9.501 1.00 1.00 C ATOM 72 CD GLU A 5 -7.027 2.892 -8.902 1.00 1.00 C ATOM 73 OE1 GLU A 5 -6.741 3.738 -8.066 1.00 1.00 O ATOM 74 OE2 GLU A 5 -8.144 2.643 -9.326 1.00 1.00 O ATOM 0 HA GLU A 5 -4.478 3.437 -11.261 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -3.743 1.809 -9.416 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -4.386 2.963 -8.265 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -6.080 1.898 -10.570 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -5.950 1.027 -9.055 1.00 1.00 H new ATOM 81 N SER A 6 -6.084 5.213 -10.428 1.00 1.00 N ATOM 82 CA SER A 6 -6.902 6.420 -10.181 1.00 1.00 C ATOM 83 C SER A 6 -8.087 6.343 -9.215 1.00 1.00 C ATOM 84 O SER A 6 -8.733 5.328 -9.052 1.00 1.00 O ATOM 85 CB SER A 6 -7.388 6.882 -11.531 1.00 1.00 C ATOM 86 OG SER A 6 -8.045 5.756 -12.097 1.00 1.00 O ATOM 0 H SER A 6 -6.527 4.529 -11.041 1.00 1.00 H new ATOM 0 HA SER A 6 -6.238 7.105 -9.653 1.00 1.00 H new ATOM 0 HB2 SER A 6 -8.069 7.728 -11.436 1.00 1.00 H new ATOM 0 HB3 SER A 6 -6.558 7.209 -12.157 1.00 1.00 H new ATOM 0 HG SER A 6 -8.390 5.990 -12.984 1.00 1.00 H new ATOM 92 N CYS A 7 -8.317 7.481 -8.612 1.00 1.00 N ATOM 93 CA CYS A 7 -9.425 7.648 -7.622 1.00 1.00 C ATOM 94 C CYS A 7 -10.241 8.892 -7.932 1.00 1.00 C ATOM 95 O CYS A 7 -9.901 9.720 -8.755 1.00 1.00 O ATOM 96 CB CYS A 7 -8.824 7.768 -6.231 1.00 1.00 C ATOM 97 SG CYS A 7 -7.684 9.152 -6.008 1.00 1.00 S ATOM 0 H CYS A 7 -7.767 8.326 -8.769 1.00 1.00 H new ATOM 0 HA CYS A 7 -10.085 6.782 -7.676 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.634 7.865 -5.509 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.298 6.842 -5.998 1.00 1.00 H new ATOM 102 N THR A 8 -11.317 8.931 -7.207 1.00 1.00 N ATOM 103 CA THR A 8 -12.316 10.028 -7.272 1.00 1.00 C ATOM 104 C THR A 8 -12.297 10.603 -5.855 1.00 1.00 C ATOM 105 O THR A 8 -12.288 11.803 -5.660 1.00 1.00 O ATOM 106 CB THR A 8 -13.688 9.453 -7.606 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.507 8.761 -8.836 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.711 10.567 -7.904 1.00 1.00 C ATOM 0 H THR A 8 -11.557 8.204 -6.533 1.00 1.00 H new ATOM 0 HA THR A 8 -12.098 10.777 -8.033 1.00 1.00 H new ATOM 0 HB THR A 8 -14.048 8.846 -6.776 1.00 1.00 H new ATOM 0 HG1 THR A 8 -13.200 7.848 -8.656 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.677 10.120 -8.138 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.811 11.212 -7.031 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.369 11.157 -8.754 1.00 1.00 H new ATOM 116 N ALA A 9 -12.291 9.687 -4.915 1.00 1.00 N ATOM 117 CA ALA A 9 -12.274 10.051 -3.464 1.00 1.00 C ATOM 118 C ALA A 9 -11.321 9.145 -2.669 1.00 1.00 C ATOM 119 O ALA A 9 -10.845 8.145 -3.173 1.00 1.00 O ATOM 120 CB ALA A 9 -13.701 9.916 -2.922 1.00 1.00 C ATOM 0 H ALA A 9 -12.297 8.684 -5.098 1.00 1.00 H new ATOM 0 HA ALA A 9 -11.916 11.075 -3.354 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.714 10.177 -1.864 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.363 10.587 -3.469 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.042 8.888 -3.047 1.00 1.00 H new ATOM 126 N SER A 10 -11.080 9.534 -1.440 1.00 1.00 N ATOM 127 CA SER A 10 -10.186 8.770 -0.522 1.00 1.00 C ATOM 128 C SER A 10 -10.997 7.522 -0.147 1.00 1.00 C ATOM 129 O SER A 10 -10.529 6.398 -0.157 1.00 1.00 O ATOM 130 CB SER A 10 -9.890 9.628 0.718 1.00 1.00 C ATOM 131 OG SER A 10 -9.126 8.781 1.565 1.00 1.00 O ATOM 0 H SER A 10 -11.480 10.376 -1.026 1.00 1.00 H new ATOM 0 HA SER A 10 -9.227 8.506 -0.969 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.336 10.529 0.454 1.00 1.00 H new ATOM 0 HB3 SER A 10 -10.810 9.951 1.206 1.00 1.00 H new ATOM 0 HG SER A 10 -8.894 9.263 2.386 1.00 1.00 H new ATOM 137 N ASN A 11 -12.228 7.823 0.181 1.00 1.00 N ATOM 138 CA ASN A 11 -13.225 6.797 0.576 1.00 1.00 C ATOM 139 C ASN A 11 -13.262 5.673 -0.460 1.00 1.00 C ATOM 140 O ASN A 11 -13.491 4.520 -0.148 1.00 1.00 O ATOM 141 CB ASN A 11 -14.585 7.484 0.698 1.00 1.00 C ATOM 142 CG ASN A 11 -15.651 6.515 1.232 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.999 5.533 0.606 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.195 6.757 2.393 1.00 1.00 N ATOM 0 H ASN A 11 -12.590 8.777 0.189 1.00 1.00 H new ATOM 0 HA ASN A 11 -12.957 6.348 1.532 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.503 8.342 1.365 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.892 7.865 -0.276 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -16.904 6.125 2.766 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -15.911 7.578 2.928 1.00 1.00 H new ATOM 151 N GLN A 12 -13.021 6.086 -1.674 1.00 1.00 N ATOM 152 CA GLN A 12 -13.008 5.165 -2.830 1.00 1.00 C ATOM 153 C GLN A 12 -11.616 4.540 -2.927 1.00 1.00 C ATOM 154 O GLN A 12 -11.494 3.368 -3.225 1.00 1.00 O ATOM 155 CB GLN A 12 -13.316 5.970 -4.091 1.00 1.00 C ATOM 156 CG GLN A 12 -13.533 5.056 -5.309 1.00 1.00 C ATOM 157 CD GLN A 12 -13.667 5.954 -6.544 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.699 6.498 -7.036 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.844 6.142 -7.072 1.00 1.00 N ATOM 0 H GLN A 12 -12.827 7.058 -1.913 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.752 4.377 -2.716 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.207 6.576 -3.927 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.495 6.658 -4.294 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.696 4.368 -5.425 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.429 4.449 -5.178 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.663 5.690 -6.666 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -14.946 6.741 -7.891 1.00 1.00 H new ATOM 168 N CYS A 13 -10.614 5.346 -2.665 1.00 1.00 N ATOM 169 CA CYS A 13 -9.198 4.852 -2.729 1.00 1.00 C ATOM 170 C CYS A 13 -9.046 3.642 -1.811 1.00 1.00 C ATOM 171 O CYS A 13 -8.202 2.799 -2.036 1.00 1.00 O ATOM 172 CB CYS A 13 -8.231 5.976 -2.298 1.00 1.00 C ATOM 173 SG CYS A 13 -6.468 5.589 -2.127 1.00 1.00 S ATOM 0 H CYS A 13 -10.715 6.328 -2.409 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.957 4.559 -3.751 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.323 6.786 -3.021 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.579 6.362 -1.340 1.00 1.00 H new ATOM 178 N TRP A 14 -9.875 3.603 -0.797 1.00 1.00 N ATOM 179 CA TRP A 14 -9.843 2.472 0.175 1.00 1.00 C ATOM 180 C TRP A 14 -10.130 1.159 -0.565 1.00 1.00 C ATOM 181 O TRP A 14 -9.426 0.181 -0.408 1.00 1.00 O ATOM 182 CB TRP A 14 -10.912 2.657 1.242 1.00 1.00 C ATOM 183 CG TRP A 14 -10.753 3.973 2.005 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.614 4.703 2.131 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.738 4.575 2.690 1.00 1.00 C ATOM 186 NE1 TRP A 14 -9.986 5.709 2.897 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.251 5.728 3.292 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.073 4.206 2.846 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.101 6.519 4.060 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.923 4.996 3.615 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.437 6.153 4.223 1.00 1.00 C ATOM 0 H TRP A 14 -10.579 4.315 -0.601 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.859 2.446 0.643 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.896 2.628 0.775 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.868 1.825 1.945 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.640 4.507 1.707 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.330 6.440 3.173 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.447 3.310 2.372 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.726 7.416 4.530 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.958 4.713 3.741 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.095 6.766 4.820 1.00 1.00 H new ATOM 202 N SER A 15 -11.180 1.202 -1.350 1.00 1.00 N ATOM 203 CA SER A 15 -11.619 0.028 -2.154 1.00 1.00 C ATOM 204 C SER A 15 -10.446 -0.458 -3.004 1.00 1.00 C ATOM 205 O SER A 15 -10.176 -1.638 -3.105 1.00 1.00 O ATOM 206 CB SER A 15 -12.797 0.444 -3.054 1.00 1.00 C ATOM 207 OG SER A 15 -13.159 -0.752 -3.731 1.00 1.00 O ATOM 0 H SER A 15 -11.765 2.029 -1.467 1.00 1.00 H new ATOM 0 HA SER A 15 -11.944 -0.780 -1.498 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.627 0.836 -2.467 1.00 1.00 H new ATOM 0 HB3 SER A 15 -12.505 1.226 -3.755 1.00 1.00 H new ATOM 0 HG SER A 15 -13.913 -0.573 -4.331 1.00 1.00 H new ATOM 213 N ILE A 16 -9.793 0.510 -3.588 1.00 1.00 N ATOM 214 CA ILE A 16 -8.614 0.229 -4.454 1.00 1.00 C ATOM 215 C ILE A 16 -7.511 -0.391 -3.590 1.00 1.00 C ATOM 216 O ILE A 16 -6.843 -1.302 -4.030 1.00 1.00 O ATOM 217 CB ILE A 16 -8.163 1.560 -5.108 1.00 1.00 C ATOM 218 CG1 ILE A 16 -9.038 1.912 -6.350 1.00 1.00 C ATOM 219 CG2 ILE A 16 -6.678 1.516 -5.544 1.00 1.00 C ATOM 220 CD1 ILE A 16 -10.525 2.079 -6.012 1.00 1.00 C ATOM 0 H ILE A 16 -10.031 1.498 -3.500 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.855 -0.477 -5.249 1.00 1.00 H new ATOM 0 HB ILE A 16 -8.287 2.329 -4.345 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -8.668 2.834 -6.798 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.928 1.127 -7.099 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -6.404 2.469 -5.997 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -6.048 1.334 -4.673 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -6.535 0.715 -6.269 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -11.079 2.323 -6.918 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.909 1.150 -5.591 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -10.645 2.883 -5.286 1.00 1.00 H new ATOM 232 N CYS A 17 -7.364 0.119 -2.393 1.00 1.00 N ATOM 233 CA CYS A 17 -6.324 -0.393 -1.448 1.00 1.00 C ATOM 234 C CYS A 17 -6.639 -1.808 -0.971 1.00 1.00 C ATOM 235 O CYS A 17 -5.748 -2.564 -0.638 1.00 1.00 O ATOM 236 CB CYS A 17 -6.233 0.556 -0.252 1.00 1.00 C ATOM 237 SG CYS A 17 -5.709 2.237 -0.654 1.00 1.00 S ATOM 0 H CYS A 17 -7.931 0.882 -2.024 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.369 -0.433 -1.972 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -7.208 0.601 0.233 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.536 0.137 0.473 1.00 1.00 H new ATOM 242 N LYS A 18 -7.908 -2.119 -0.954 1.00 1.00 N ATOM 243 CA LYS A 18 -8.368 -3.461 -0.517 1.00 1.00 C ATOM 244 C LYS A 18 -7.944 -4.474 -1.588 1.00 1.00 C ATOM 245 O LYS A 18 -7.593 -5.595 -1.274 1.00 1.00 O ATOM 246 CB LYS A 18 -9.898 -3.369 -0.341 1.00 1.00 C ATOM 247 CG LYS A 18 -10.502 -4.680 0.228 1.00 1.00 C ATOM 248 CD LYS A 18 -10.813 -5.700 -0.901 1.00 1.00 C ATOM 249 CE LYS A 18 -11.326 -7.012 -0.282 1.00 1.00 C ATOM 250 NZ LYS A 18 -10.264 -7.635 0.560 1.00 1.00 N ATOM 0 H LYS A 18 -8.656 -1.484 -1.231 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.932 -3.787 0.427 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.136 -2.541 0.327 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.360 -3.145 -1.303 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -9.806 -5.124 0.939 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.416 -4.453 0.776 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.560 -5.290 -1.580 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.916 -5.890 -1.491 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.211 -6.815 0.323 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.626 -7.702 -1.071 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.179 -8.644 0.321 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.356 -7.159 0.382 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.515 -7.537 1.564 1.00 1.00 H new ATOM 264 N ARG A 19 -7.985 -4.044 -2.825 1.00 1.00 N ATOM 265 CA ARG A 19 -7.596 -4.929 -3.955 1.00 1.00 C ATOM 266 C ARG A 19 -6.150 -4.663 -4.415 1.00 1.00 C ATOM 267 O ARG A 19 -5.724 -5.089 -5.472 1.00 1.00 O ATOM 268 CB ARG A 19 -8.590 -4.677 -5.072 1.00 1.00 C ATOM 269 CG ARG A 19 -8.515 -3.231 -5.604 1.00 1.00 C ATOM 270 CD ARG A 19 -9.691 -2.955 -6.547 1.00 1.00 C ATOM 271 NE ARG A 19 -10.941 -2.998 -5.729 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.910 -3.815 -6.041 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.617 -3.581 -7.112 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.139 -4.840 -5.267 1.00 1.00 N ATOM 0 H ARG A 19 -8.276 -3.105 -3.098 1.00 1.00 H new ATOM 0 HA ARG A 19 -7.620 -5.974 -3.647 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -8.400 -5.373 -5.889 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -9.599 -4.877 -4.711 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.534 -2.528 -4.772 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.573 -3.077 -6.130 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.579 -1.982 -7.025 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.727 -3.699 -7.343 1.00 1.00 H new ATOM 0 HE ARG A 19 -11.038 -2.384 -4.920 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.409 -2.769 -7.693 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.377 -4.210 -7.369 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.566 -4.990 -4.437 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -12.891 -5.491 -5.492 1.00 1.00 H new ATOM 288 N LEU A 20 -5.459 -3.953 -3.566 1.00 1.00 N ATOM 289 CA LEU A 20 -4.022 -3.572 -3.791 1.00 1.00 C ATOM 290 C LEU A 20 -3.173 -4.279 -2.732 1.00 1.00 C ATOM 291 O LEU A 20 -2.441 -5.208 -3.012 1.00 1.00 O ATOM 292 CB LEU A 20 -3.851 -2.032 -3.642 1.00 1.00 C ATOM 293 CG LEU A 20 -3.264 -1.339 -4.888 1.00 1.00 C ATOM 294 CD1 LEU A 20 -4.146 -1.555 -6.102 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.147 0.172 -4.586 1.00 1.00 C ATOM 0 H LEU A 20 -5.843 -3.604 -2.688 1.00 1.00 H new ATOM 0 HA LEU A 20 -3.711 -3.865 -4.794 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.822 -1.590 -3.417 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -3.204 -1.830 -2.789 1.00 1.00 H new ATOM 0 HG LEU A 20 -2.286 -1.765 -5.112 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -3.706 -1.055 -6.965 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -4.230 -2.623 -6.305 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.137 -1.143 -5.910 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -2.733 0.686 -5.454 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -4.134 0.576 -4.362 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.491 0.322 -3.729 1.00 1.00 H new ATOM 307 N HIS A 21 -3.327 -3.776 -1.536 1.00 1.00 N ATOM 308 CA HIS A 21 -2.609 -4.286 -0.339 1.00 1.00 C ATOM 309 C HIS A 21 -3.610 -4.497 0.809 1.00 1.00 C ATOM 310 O HIS A 21 -3.393 -4.043 1.913 1.00 1.00 O ATOM 311 CB HIS A 21 -1.531 -3.238 -0.002 1.00 1.00 C ATOM 312 CG HIS A 21 -0.591 -3.111 -1.211 1.00 1.00 C ATOM 313 ND1 HIS A 21 0.387 -3.916 -1.463 1.00 1.00 N ATOM 314 CD2 HIS A 21 -0.554 -2.195 -2.254 1.00 1.00 C ATOM 315 CE1 HIS A 21 0.984 -3.552 -2.553 1.00 1.00 C ATOM 316 NE2 HIS A 21 0.432 -2.487 -3.078 1.00 1.00 N ATOM 0 H HIS A 21 -3.952 -2.995 -1.336 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.135 -5.252 -0.513 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -1.993 -2.277 0.223 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -0.972 -3.539 0.884 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -1.234 -1.364 -2.373 1.00 1.00 H new ATOM 0 HE1 HIS A 21 1.834 -4.065 -2.978 1.00 1.00 H new ATOM 0 HE2 HIS A 21 0.703 -1.996 -3.930 1.00 1.00 H new ATOM 324 N ASN A 22 -4.671 -5.197 0.482 1.00 1.00 N ATOM 325 CA ASN A 22 -5.795 -5.542 1.416 1.00 1.00 C ATOM 326 C ASN A 22 -5.987 -4.585 2.614 1.00 1.00 C ATOM 327 O ASN A 22 -6.037 -4.980 3.763 1.00 1.00 O ATOM 328 CB ASN A 22 -5.540 -6.992 1.895 1.00 1.00 C ATOM 329 CG ASN A 22 -6.750 -7.517 2.685 1.00 1.00 C ATOM 330 OD1 ASN A 22 -7.849 -7.609 2.175 1.00 1.00 O ATOM 331 ND2 ASN A 22 -6.588 -7.871 3.930 1.00 1.00 N ATOM 0 H ASN A 22 -4.810 -5.567 -0.458 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.731 -5.438 0.867 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.350 -7.637 1.037 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.648 -7.023 2.521 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -7.381 -8.222 4.468 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -5.669 -7.797 4.366 1.00 1.00 H new ATOM 338 N THR A 23 -6.084 -3.327 2.266 1.00 1.00 N ATOM 339 CA THR A 23 -6.282 -2.236 3.264 1.00 1.00 C ATOM 340 C THR A 23 -7.441 -1.309 2.883 1.00 1.00 C ATOM 341 O THR A 23 -7.921 -1.307 1.766 1.00 1.00 O ATOM 342 CB THR A 23 -4.979 -1.401 3.393 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.410 -1.329 2.090 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.965 -2.092 4.312 1.00 1.00 C ATOM 0 H THR A 23 -6.032 -3.003 1.300 1.00 1.00 H new ATOM 0 HA THR A 23 -6.528 -2.705 4.217 1.00 1.00 H new ATOM 0 HB THR A 23 -5.211 -0.421 3.810 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.911 -2.152 1.905 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.064 -1.483 4.382 1.00 1.00 H new ATOM 0 HG22 THR A 23 -4.398 -2.215 5.305 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.711 -3.070 3.903 1.00 1.00 H new ATOM 352 N ASN A 24 -7.835 -0.549 3.870 1.00 1.00 N ATOM 353 CA ASN A 24 -8.938 0.441 3.767 1.00 1.00 C ATOM 354 C ASN A 24 -8.383 1.804 4.224 1.00 1.00 C ATOM 355 O ASN A 24 -9.119 2.737 4.479 1.00 1.00 O ATOM 356 CB ASN A 24 -10.065 -0.016 4.682 1.00 1.00 C ATOM 357 CG ASN A 24 -11.369 0.733 4.371 1.00 1.00 C ATOM 358 OD1 ASN A 24 -12.039 0.462 3.395 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.761 1.685 5.173 1.00 1.00 N ATOM 0 H ASN A 24 -7.407 -0.581 4.795 1.00 1.00 H new ATOM 0 HA ASN A 24 -9.319 0.527 2.749 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -10.221 -1.088 4.564 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.784 0.153 5.722 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.623 2.194 4.977 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.205 1.920 5.995 1.00 1.00 H new ATOM 366 N ARG A 25 -7.077 1.846 4.301 1.00 1.00 N ATOM 367 CA ARG A 25 -6.339 3.069 4.731 1.00 1.00 C ATOM 368 C ARG A 25 -5.562 3.669 3.552 1.00 1.00 C ATOM 369 O ARG A 25 -4.346 3.629 3.481 1.00 1.00 O ATOM 370 CB ARG A 25 -5.370 2.689 5.893 1.00 1.00 C ATOM 371 CG ARG A 25 -6.127 2.123 7.132 1.00 1.00 C ATOM 372 CD ARG A 25 -6.498 0.634 6.945 1.00 1.00 C ATOM 373 NE ARG A 25 -7.229 0.176 8.161 1.00 1.00 N ATOM 374 CZ ARG A 25 -6.728 -0.774 8.904 1.00 1.00 C ATOM 375 NH1 ARG A 25 -7.008 -2.014 8.615 1.00 1.00 N ATOM 376 NH2 ARG A 25 -5.965 -0.449 9.911 1.00 1.00 N ATOM 0 H ARG A 25 -6.474 1.055 4.075 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.047 3.821 5.080 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.653 1.948 5.538 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -4.799 3.569 6.189 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -5.505 2.234 8.020 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.033 2.705 7.302 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -7.119 0.506 6.058 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.600 0.035 6.794 1.00 1.00 H new ATOM 0 HE ARG A 25 -8.120 0.604 8.412 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -7.609 -2.229 7.820 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -6.626 -2.769 9.184 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -5.769 0.533 10.106 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -5.564 -1.177 10.503 1.00 1.00 H new ATOM 390 N GLY A 26 -6.346 4.206 2.654 1.00 1.00 N ATOM 391 CA GLY A 26 -5.832 4.854 1.426 1.00 1.00 C ATOM 392 C GLY A 26 -6.311 6.297 1.345 1.00 1.00 C ATOM 393 O GLY A 26 -7.300 6.681 1.938 1.00 1.00 O ATOM 0 H GLY A 26 -7.363 4.218 2.732 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.742 4.825 1.421 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.169 4.303 0.548 1.00 1.00 H new ATOM 397 N LYS A 27 -5.555 7.043 0.588 1.00 1.00 N ATOM 398 CA LYS A 27 -5.833 8.492 0.365 1.00 1.00 C ATOM 399 C LYS A 27 -5.846 8.771 -1.142 1.00 1.00 C ATOM 400 O LYS A 27 -5.097 8.165 -1.888 1.00 1.00 O ATOM 401 CB LYS A 27 -4.727 9.380 1.003 1.00 1.00 C ATOM 402 CG LYS A 27 -4.511 9.189 2.543 1.00 1.00 C ATOM 403 CD LYS A 27 -4.015 7.771 2.966 1.00 1.00 C ATOM 404 CE LYS A 27 -2.855 7.273 2.079 1.00 1.00 C ATOM 405 NZ LYS A 27 -2.556 5.845 2.380 1.00 1.00 N ATOM 0 H LYS A 27 -4.729 6.697 0.099 1.00 1.00 H new ATOM 0 HA LYS A 27 -6.794 8.728 0.823 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.785 9.177 0.494 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.972 10.425 0.815 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -3.789 9.929 2.888 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -5.450 9.397 3.055 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -3.690 7.796 4.006 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.844 7.065 2.908 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.118 7.383 1.027 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -1.968 7.882 2.251 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.288 5.354 1.503 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.772 5.791 3.061 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.399 5.392 2.786 1.00 1.00 H new ATOM 419 N CYS A 28 -6.697 9.686 -1.535 1.00 1.00 N ATOM 420 CA CYS A 28 -6.817 10.071 -2.965 1.00 1.00 C ATOM 421 C CYS A 28 -6.126 11.424 -3.181 1.00 1.00 C ATOM 422 O CYS A 28 -6.473 12.411 -2.560 1.00 1.00 O ATOM 423 CB CYS A 28 -8.282 10.155 -3.279 1.00 1.00 C ATOM 424 SG CYS A 28 -8.729 10.545 -4.987 1.00 1.00 S ATOM 0 H CYS A 28 -7.324 10.189 -0.908 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.340 9.344 -3.622 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.741 9.202 -3.017 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.726 10.911 -2.631 1.00 1.00 H new ATOM 429 N MET A 29 -5.163 11.407 -4.066 1.00 1.00 N ATOM 430 CA MET A 29 -4.371 12.622 -4.412 1.00 1.00 C ATOM 431 C MET A 29 -4.297 12.686 -5.935 1.00 1.00 C ATOM 432 O MET A 29 -4.004 11.681 -6.552 1.00 1.00 O ATOM 433 CB MET A 29 -2.958 12.492 -3.771 1.00 1.00 C ATOM 434 CG MET A 29 -2.281 11.140 -4.125 1.00 1.00 C ATOM 435 SD MET A 29 -0.642 10.825 -3.422 1.00 1.00 S ATOM 436 CE MET A 29 0.356 11.449 -4.799 1.00 1.00 C ATOM 0 H MET A 29 -4.885 10.571 -4.580 1.00 1.00 H new ATOM 0 HA MET A 29 -4.825 13.538 -4.033 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.328 13.313 -4.112 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.041 12.583 -2.688 1.00 1.00 H new ATOM 0 HG2 MET A 29 -2.945 10.336 -3.807 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.201 11.076 -5.210 1.00 1.00 H new ATOM 0 HE1 MET A 29 1.414 11.342 -4.559 1.00 1.00 H new ATOM 0 HE2 MET A 29 0.129 10.879 -5.700 1.00 1.00 H new ATOM 0 HE3 MET A 29 0.126 12.501 -4.967 1.00 1.00 H new ATOM 446 N ASN A 30 -4.555 13.853 -6.480 1.00 1.00 N ATOM 447 CA ASN A 30 -4.530 14.091 -7.966 1.00 1.00 C ATOM 448 C ASN A 30 -5.032 12.816 -8.667 1.00 1.00 C ATOM 449 O ASN A 30 -4.320 12.145 -9.387 1.00 1.00 O ATOM 450 CB ASN A 30 -3.070 14.441 -8.361 1.00 1.00 C ATOM 451 CG ASN A 30 -2.996 14.908 -9.825 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.242 14.165 -10.754 1.00 1.00 O ATOM 453 ND2 ASN A 30 -2.658 16.143 -10.072 1.00 1.00 N ATOM 0 H ASN A 30 -4.791 14.683 -5.936 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.177 14.915 -8.266 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.689 15.224 -7.705 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.432 13.569 -8.220 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -2.603 16.474 -11.035 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -2.449 16.778 -9.302 1.00 1.00 H new ATOM 460 N LYS A 31 -6.287 12.563 -8.389 1.00 1.00 N ATOM 461 CA LYS A 31 -7.069 11.411 -8.889 1.00 1.00 C ATOM 462 C LYS A 31 -6.242 10.134 -9.074 1.00 1.00 C ATOM 463 O LYS A 31 -6.311 9.449 -10.076 1.00 1.00 O ATOM 464 CB LYS A 31 -7.774 11.808 -10.233 1.00 1.00 C ATOM 465 CG LYS A 31 -6.809 12.329 -11.326 1.00 1.00 C ATOM 466 CD LYS A 31 -6.522 13.856 -11.216 1.00 1.00 C ATOM 467 CE LYS A 31 -7.677 14.705 -11.796 1.00 1.00 C ATOM 468 NZ LYS A 31 -8.829 14.774 -10.851 1.00 1.00 N ATOM 0 H LYS A 31 -6.836 13.171 -7.781 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.809 11.174 -8.124 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.309 10.941 -10.620 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.519 12.576 -10.026 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.868 11.784 -11.260 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -7.233 12.116 -12.307 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -6.366 14.121 -10.170 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -5.598 14.090 -11.745 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -7.319 15.712 -12.010 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -8.006 14.276 -12.743 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -9.309 15.691 -10.955 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -9.498 14.007 -11.063 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -8.484 14.672 -9.875 1.00 1.00 H new ATOM 482 N LYS A 32 -5.470 9.890 -8.043 1.00 1.00 N ATOM 483 CA LYS A 32 -4.574 8.694 -7.972 1.00 1.00 C ATOM 484 C LYS A 32 -4.688 8.160 -6.548 1.00 1.00 C ATOM 485 O LYS A 32 -4.914 8.939 -5.643 1.00 1.00 O ATOM 486 CB LYS A 32 -3.107 9.077 -8.275 1.00 1.00 C ATOM 487 CG LYS A 32 -2.952 9.312 -9.799 1.00 1.00 C ATOM 488 CD LYS A 32 -1.478 9.609 -10.156 1.00 1.00 C ATOM 489 CE LYS A 32 -0.640 8.319 -10.049 1.00 1.00 C ATOM 490 NZ LYS A 32 0.787 8.604 -10.373 1.00 1.00 N ATOM 0 H LYS A 32 -5.423 10.492 -7.221 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.868 7.948 -8.711 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.832 9.977 -7.725 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.435 8.284 -7.946 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.294 8.433 -10.345 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.582 10.145 -10.110 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.414 10.011 -11.167 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -1.078 10.369 -9.484 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.717 7.909 -9.042 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -1.032 7.564 -10.731 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 1.342 7.728 -10.298 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 0.856 8.975 -11.342 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 1.161 9.309 -9.705 1.00 1.00 H new ATOM 504 N CYS A 33 -4.524 6.872 -6.362 1.00 1.00 N ATOM 505 CA CYS A 33 -4.635 6.313 -4.987 1.00 1.00 C ATOM 506 C CYS A 33 -3.305 5.859 -4.378 1.00 1.00 C ATOM 507 O CYS A 33 -2.476 5.253 -5.030 1.00 1.00 O ATOM 508 CB CYS A 33 -5.634 5.146 -5.049 1.00 1.00 C ATOM 509 SG CYS A 33 -5.990 4.220 -3.535 1.00 1.00 S ATOM 0 H CYS A 33 -4.321 6.194 -7.097 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.978 7.108 -4.325 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.578 5.540 -5.424 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -5.267 4.437 -5.791 1.00 1.00 H new ATOM 514 N ARG A 34 -3.178 6.194 -3.116 1.00 1.00 N ATOM 515 CA ARG A 34 -1.974 5.864 -2.300 1.00 1.00 C ATOM 516 C ARG A 34 -2.494 5.012 -1.139 1.00 1.00 C ATOM 517 O ARG A 34 -3.487 5.371 -0.541 1.00 1.00 O ATOM 518 CB ARG A 34 -1.362 7.204 -1.827 1.00 1.00 C ATOM 519 CG ARG A 34 0.064 7.055 -1.234 1.00 1.00 C ATOM 520 CD ARG A 34 0.069 6.408 0.163 1.00 1.00 C ATOM 521 NE ARG A 34 1.487 6.360 0.632 1.00 1.00 N ATOM 522 CZ ARG A 34 2.065 5.212 0.858 1.00 1.00 C ATOM 523 NH1 ARG A 34 2.287 4.409 -0.145 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.403 4.903 2.078 1.00 1.00 N ATOM 0 H ARG A 34 -3.894 6.705 -2.600 1.00 1.00 H new ATOM 0 HA ARG A 34 -1.198 5.316 -2.834 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.327 7.896 -2.668 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -2.015 7.648 -1.076 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.672 6.453 -1.910 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.532 8.038 -1.175 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.544 6.985 0.855 1.00 1.00 H new ATOM 0 HD3 ARG A 34 -0.355 5.405 0.122 1.00 1.00 H new ATOM 0 HE ARG A 34 2.005 7.227 0.776 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.010 4.682 -1.088 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.738 3.508 0.013 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.215 5.555 2.840 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.856 4.010 2.271 1.00 1.00 H new ATOM 538 N CYS A 35 -1.834 3.919 -0.844 1.00 1.00 N ATOM 539 CA CYS A 35 -2.286 3.043 0.272 1.00 1.00 C ATOM 540 C CYS A 35 -1.193 2.773 1.308 1.00 1.00 C ATOM 541 O CYS A 35 -0.029 3.045 1.088 1.00 1.00 O ATOM 542 CB CYS A 35 -2.754 1.754 -0.354 1.00 1.00 C ATOM 543 SG CYS A 35 -3.990 1.915 -1.662 1.00 1.00 S ATOM 0 H CYS A 35 -0.998 3.598 -1.333 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.084 3.543 0.822 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.887 1.235 -0.762 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -3.165 1.119 0.431 1.00 1.00 H new