USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 163 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 12 HIS :FLIP no HE2:sc= -4.93! C(o=-5.8!,f=-5!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -172:sc= -0.0312 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -4.39 X(o=-4.4,f=-4.5!) USER MOD Single : A 6 ASN : 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -4.64! (180deg=-5.85!) USER MOD Single : A 21 LYS NZ :NH3+ -156:sc= -0.0741 (180deg=-0.643) USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 3.086 0.825 -7.254 1.00 0.00 N ATOM 33 CA CYS A 3 2.886 0.216 -5.938 1.00 0.00 C ATOM 34 C CYS A 3 3.587 -1.092 -5.646 1.00 0.00 C ATOM 35 O CYS A 3 2.934 -2.148 -5.546 1.00 0.00 O ATOM 36 CB CYS A 3 1.583 0.440 -5.343 1.00 0.00 C ATOM 37 SG CYS A 3 0.183 1.407 -6.003 1.00 0.00 S ATOM 0 HA CYS A 3 3.521 0.841 -5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.179 -0.557 -5.167 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.791 0.876 -4.366 1.00 0.00 H new ATOM 42 N ASN A 4 4.763 -0.968 -5.014 1.00 0.00 N ATOM 43 CA ASN A 4 5.196 -1.929 -3.953 1.00 0.00 C ATOM 44 C ASN A 4 4.179 -1.791 -2.797 1.00 0.00 C ATOM 45 O ASN A 4 4.520 -1.197 -1.752 1.00 0.00 O ATOM 46 CB ASN A 4 6.616 -1.544 -3.554 1.00 0.00 C ATOM 47 CG ASN A 4 7.635 -2.636 -3.645 1.00 0.00 C ATOM 48 OD1 ASN A 4 8.791 -2.384 -4.073 1.00 0.00 O ATOM 49 ND2 ASN A 4 7.185 -3.897 -3.603 1.00 0.00 N ATOM 0 H ASN A 4 5.435 -0.225 -5.206 1.00 0.00 H new ATOM 0 HA ASN A 4 5.213 -2.971 -4.271 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.940 -0.717 -4.186 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.598 -1.174 -2.529 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.781 -4.662 -3.919 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.246 -4.092 -3.254 1.00 0.00 H new ATOM 56 N CYS A 5 3.275 -2.765 -2.753 1.00 0.00 N ATOM 57 CA CYS A 5 2.686 -3.243 -1.484 1.00 0.00 C ATOM 58 C CYS A 5 3.786 -3.756 -0.575 1.00 0.00 C ATOM 59 O CYS A 5 3.600 -3.904 0.638 1.00 0.00 O ATOM 60 CB CYS A 5 1.505 -4.089 -1.737 1.00 0.00 C ATOM 61 SG CYS A 5 0.779 -5.081 -0.378 1.00 0.00 S ATOM 0 H CYS A 5 2.926 -3.248 -3.581 1.00 0.00 H new ATOM 0 HA CYS A 5 2.245 -2.438 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.718 -3.440 -2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.767 -4.780 -2.538 1.00 0.00 H new ATOM 66 N ASN A 6 4.987 -3.848 -1.127 1.00 0.00 N ATOM 67 CA ASN A 6 6.092 -4.506 -0.428 1.00 0.00 C ATOM 68 C ASN A 6 7.217 -3.534 -0.150 1.00 0.00 C ATOM 69 O ASN A 6 8.147 -3.844 0.609 1.00 0.00 O ATOM 70 CB ASN A 6 6.488 -5.732 -1.277 1.00 0.00 C ATOM 71 CG ASN A 6 6.548 -7.012 -0.495 1.00 0.00 C ATOM 72 OD1 ASN A 6 7.635 -7.560 -0.233 1.00 0.00 O ATOM 73 ND2 ASN A 6 5.379 -7.533 -0.102 1.00 0.00 N ATOM 0 H ASN A 6 5.225 -3.480 -2.048 1.00 0.00 H new ATOM 0 HA ASN A 6 5.804 -4.856 0.563 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.772 -5.847 -2.090 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.461 -5.549 -1.733 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.361 -8.404 0.428 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.506 -7.059 -0.333 1.00 0.00 H new ATOM 80 N ARG A 7 7.089 -2.291 -0.624 1.00 0.00 N ATOM 81 CA ARG A 7 7.637 -1.156 0.188 1.00 0.00 C ATOM 82 C ARG A 7 6.546 -0.812 1.218 1.00 0.00 C ATOM 83 O ARG A 7 5.431 -1.343 1.132 1.00 0.00 O ATOM 84 CB ARG A 7 7.924 0.036 -0.701 1.00 0.00 C ATOM 85 CG ARG A 7 9.269 0.718 -0.459 1.00 0.00 C ATOM 86 CD ARG A 7 10.393 -0.268 -0.561 1.00 0.00 C ATOM 87 NE ARG A 7 10.495 -0.832 -1.901 1.00 0.00 N ATOM 88 CZ ARG A 7 10.890 -2.085 -2.141 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.946 -2.989 -1.170 1.00 0.00 N ATOM 90 NH2 ARG A 7 11.290 -2.422 -3.372 1.00 0.00 N ATOM 0 H ARG A 7 6.644 -2.035 -1.505 1.00 0.00 H new ATOM 0 HA ARG A 7 8.574 -1.425 0.675 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.881 -0.288 -1.741 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.132 0.771 -0.563 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.413 1.516 -1.187 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.274 1.181 0.528 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.331 0.221 -0.300 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.240 -1.070 0.161 1.00 0.00 H new ATOM 0 HE ARG A 7 10.253 -0.240 -2.695 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.684 -2.732 -0.218 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.251 -3.940 -1.376 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.291 -1.725 -4.117 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.594 -3.376 -3.566 1.00 0.00 H new ATOM 104 N ILE A 8 7.044 -0.382 2.382 1.00 0.00 N ATOM 105 CA ILE A 8 6.266 -0.438 3.611 1.00 0.00 C ATOM 106 C ILE A 8 6.068 0.969 4.170 1.00 0.00 C ATOM 107 O ILE A 8 6.072 1.185 5.381 1.00 0.00 O ATOM 108 CB ILE A 8 6.910 -1.428 4.640 1.00 0.00 C ATOM 109 CG1 ILE A 8 8.396 -1.044 4.870 1.00 0.00 C ATOM 110 CG2 ILE A 8 6.120 -1.549 5.958 1.00 0.00 C ATOM 111 CD1 ILE A 8 9.347 -1.490 3.731 1.00 0.00 C ATOM 0 H ILE A 8 7.981 0.007 2.493 1.00 0.00 H new ATOM 0 HA ILE A 8 5.275 -0.836 3.394 1.00 0.00 H new ATOM 0 HB ILE A 8 6.868 -2.428 4.208 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.467 0.037 4.986 1.00 0.00 H new ATOM 0 HG13 ILE A 8 8.734 -1.488 5.806 1.00 0.00 H new ATOM 0 HG21 ILE A 8 6.625 -2.251 6.622 1.00 0.00 H new ATOM 0 HG22 ILE A 8 6.063 -0.572 6.439 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.113 -1.909 5.747 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.366 -1.184 3.967 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.308 -2.574 3.628 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.037 -1.025 2.795 1.00 0.00 H new ATOM 123 N ILE A 9 5.572 1.845 3.285 1.00 0.00 N ATOM 124 CA ILE A 9 4.845 3.032 3.725 1.00 0.00 C ATOM 125 C ILE A 9 4.001 3.598 2.592 1.00 0.00 C ATOM 126 O ILE A 9 4.530 4.192 1.647 1.00 0.00 O ATOM 127 CB ILE A 9 5.843 4.088 4.319 1.00 0.00 C ATOM 128 CG1 ILE A 9 7.057 4.234 3.358 1.00 0.00 C ATOM 129 CG2 ILE A 9 5.187 5.450 4.626 1.00 0.00 C ATOM 130 CD1 ILE A 9 8.156 3.161 3.552 1.00 0.00 C ATOM 0 H ILE A 9 5.662 1.752 2.273 1.00 0.00 H new ATOM 0 HA ILE A 9 4.154 2.756 4.521 1.00 0.00 H new ATOM 0 HB ILE A 9 6.183 3.719 5.287 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.699 4.189 2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.500 5.220 3.498 1.00 0.00 H new ATOM 0 HG21 ILE A 9 5.935 6.130 5.033 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.775 5.871 3.709 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.387 5.313 5.353 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.965 3.336 2.843 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.546 3.219 4.568 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.732 2.171 3.382 1.00 0.00 H new ATOM 142 N ILE A 10 2.723 3.213 2.565 1.00 0.00 N ATOM 143 CA ILE A 10 1.991 3.149 1.276 1.00 0.00 C ATOM 144 C ILE A 10 1.522 4.511 0.871 1.00 0.00 C ATOM 145 O ILE A 10 1.232 5.431 1.633 1.00 0.00 O ATOM 146 CB ILE A 10 1.421 1.809 0.981 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.122 1.085 1.177 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.818 1.274 -0.480 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.277 -0.466 1.397 1.00 0.00 C ATOM 0 H ILE A 10 2.179 2.947 3.386 1.00 0.00 H new ATOM 0 HA ILE A 10 2.483 3.025 0.311 1.00 0.00 H new ATOM 0 HB ILE A 10 1.826 1.661 1.982 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.394 1.513 2.036 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.512 1.256 0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.374 0.291 -0.641 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.447 1.968 -1.235 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.903 1.199 -0.558 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.707 -0.915 1.531 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.763 -0.910 0.528 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.883 -0.649 2.285 1.00 0.00 H new ATOM 161 N PRO A 11 1.662 4.812 -0.475 1.00 0.00 N ATOM 162 CA PRO A 11 0.639 5.706 -1.075 1.00 0.00 C ATOM 163 C PRO A 11 -0.730 4.992 -0.950 1.00 0.00 C ATOM 164 O PRO A 11 -0.778 3.849 -0.472 1.00 0.00 O ATOM 165 CB PRO A 11 1.214 5.665 -2.531 1.00 0.00 C ATOM 166 CG PRO A 11 2.627 5.163 -2.435 1.00 0.00 C ATOM 167 CD PRO A 11 2.348 3.994 -1.429 1.00 0.00 C ATOM 0 HA PRO A 11 0.481 6.704 -0.667 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.615 5.010 -3.163 1.00 0.00 H new ATOM 0 HB3 PRO A 11 1.187 6.656 -2.984 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.027 4.822 -3.390 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.322 5.908 -2.046 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.733 3.196 -1.845 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.252 3.528 -1.037 1.00 0.00 H new ATOM 175 N HIS A 12 -1.830 5.684 -1.187 1.00 0.00 N ATOM 176 CA HIS A 12 -2.965 5.502 -0.165 1.00 0.00 C ATOM 177 C HIS A 12 -4.207 5.074 -0.887 1.00 0.00 C ATOM 178 O HIS A 12 -4.838 4.045 -0.383 1.00 0.00 O ATOM 179 CB HIS A 12 -2.901 6.643 0.788 1.00 0.00 C ATOM 180 CG HIS A 12 -4.191 7.259 1.271 1.00 0.00 C ATOM 181 ND1 HIS A 12 -4.309 8.218 2.249 1.00 0.00 N flip ATOM 182 CD2 HIS A 12 -5.249 7.504 0.417 1.00 0.00 C flip ATOM 183 CE1 HIS A 12 -5.560 8.758 2.126 1.00 0.00 C flip ATOM 184 NE2 HIS A 12 -6.099 8.325 1.011 1.00 0.00 N flip ATOM 0 H HIS A 12 -2.001 6.318 -1.968 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.899 4.670 0.536 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.345 6.310 1.665 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.313 7.432 0.319 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -3.600 8.477 2.935 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.363 7.092 -0.575 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.027 9.430 2.831 1.00 0.00 H new ATOM 193 N MET A 13 -4.120 5.065 -2.234 1.00 0.00 N ATOM 194 CA MET A 13 -4.754 4.095 -3.128 1.00 0.00 C ATOM 195 C MET A 13 -3.983 2.776 -3.097 1.00 0.00 C ATOM 196 O MET A 13 -4.524 1.686 -2.884 1.00 0.00 O ATOM 197 CB MET A 13 -4.842 4.670 -4.545 1.00 0.00 C ATOM 198 CG MET A 13 -5.316 6.099 -4.532 1.00 0.00 C ATOM 199 SD MET A 13 -4.991 6.819 -6.181 1.00 0.00 S ATOM 200 CE MET A 13 -4.716 8.541 -5.716 1.00 0.00 C ATOM 0 H MET A 13 -3.581 5.767 -2.742 1.00 0.00 H new ATOM 0 HA MET A 13 -5.770 3.893 -2.789 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.864 4.614 -5.023 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.524 4.065 -5.143 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.380 6.145 -4.299 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.796 6.666 -3.760 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.502 9.129 -6.608 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.608 8.933 -5.228 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.871 8.602 -5.030 1.00 0.00 H new ATOM 210 N CYS A 14 -2.674 2.885 -3.095 1.00 0.00 N ATOM 211 CA CYS A 14 -1.729 1.811 -2.869 1.00 0.00 C ATOM 212 C CYS A 14 -2.019 1.099 -1.575 1.00 0.00 C ATOM 213 O CYS A 14 -2.130 -0.130 -1.494 1.00 0.00 O ATOM 214 CB CYS A 14 -0.320 2.425 -3.025 1.00 0.00 C ATOM 215 SG CYS A 14 -0.092 3.003 -4.791 1.00 0.00 S ATOM 0 H CYS A 14 -2.211 3.779 -3.261 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.810 1.005 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.197 3.262 -2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.441 1.688 -2.770 1.00 0.00 H new ATOM 220 N TRP A 15 -2.547 1.896 -0.603 1.00 0.00 N ATOM 221 CA TRP A 15 -2.779 1.397 0.756 1.00 0.00 C ATOM 222 C TRP A 15 -4.045 0.431 0.653 1.00 0.00 C ATOM 223 O TRP A 15 -3.925 -0.745 0.819 1.00 0.00 O ATOM 224 CB TRP A 15 -3.177 2.370 1.761 1.00 0.00 C ATOM 225 CG TRP A 15 -2.414 3.419 2.452 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.079 3.757 2.292 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.995 4.580 3.113 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.758 4.774 3.165 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.915 5.246 3.723 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.298 4.970 3.402 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -2.105 6.405 4.492 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -4.488 6.021 4.280 1.00 0.00 C ATOM 233 CH2 TRP A 15 -3.415 6.775 4.753 1.00 0.00 C ATOM 0 H TRP A 15 -2.812 2.871 -0.746 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.826 0.973 1.071 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.009 2.904 1.302 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.592 1.766 2.568 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.397 3.296 1.593 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.182 5.117 3.362 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -5.140 4.465 2.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.270 6.981 4.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.489 6.263 4.606 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.608 7.665 5.334 1.00 0.00 H new ATOM 244 N LYS A 16 -5.117 1.090 0.223 1.00 0.00 N ATOM 245 CA LYS A 16 -6.372 0.407 0.179 1.00 0.00 C ATOM 246 C LYS A 16 -6.315 -0.850 -0.713 1.00 0.00 C ATOM 247 O LYS A 16 -6.284 -1.892 0.087 1.00 0.00 O ATOM 248 CB LYS A 16 -7.543 1.261 -0.195 1.00 0.00 C ATOM 249 CG LYS A 16 -7.688 2.591 0.549 1.00 0.00 C ATOM 250 CD LYS A 16 -7.885 3.781 -0.374 1.00 0.00 C ATOM 251 CE LYS A 16 -7.921 5.096 0.293 1.00 0.00 C ATOM 252 NZ LYS A 16 -7.920 6.210 -0.664 1.00 0.00 N ATOM 0 H LYS A 16 -5.129 2.062 -0.087 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.544 0.105 1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.483 1.473 -1.263 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.452 0.681 -0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.535 2.526 1.232 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.800 2.757 1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.080 3.787 -1.109 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.817 3.644 -0.922 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.812 5.159 0.918 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.060 5.188 0.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.809 7.108 -0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.132 6.093 -1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.819 6.219 -1.187 1.00 0.00 H new ATOM 266 N LYS A 17 -5.127 -0.899 -1.480 1.00 0.00 N ATOM 267 CA LYS A 17 -5.158 -2.051 -2.415 1.00 0.00 C ATOM 268 C LYS A 17 -3.908 -2.962 -2.400 1.00 0.00 C ATOM 269 O LYS A 17 -4.135 -4.203 -2.613 1.00 0.00 O ATOM 270 CB LYS A 17 -5.303 -1.485 -3.781 1.00 0.00 C ATOM 271 CG LYS A 17 -6.193 -2.080 -4.812 1.00 0.00 C ATOM 272 CD LYS A 17 -6.920 -1.037 -5.675 1.00 0.00 C ATOM 273 CE LYS A 17 -7.748 -0.084 -4.924 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.815 1.237 -5.566 1.00 0.00 N ATOM 0 H LYS A 17 -4.315 -0.281 -1.465 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.982 -2.691 -2.100 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.623 -0.451 -3.655 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.303 -1.459 -4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.602 -2.727 -5.460 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.933 -2.712 -4.320 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.179 -0.480 -6.248 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.552 -1.558 -6.394 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.756 -0.486 -4.823 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.346 0.026 -3.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.411 1.870 -4.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.857 1.636 -5.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.224 1.140 -6.517 1.00 0.00 H new ATOM 288 N CYS A 18 -2.966 -2.625 -1.572 1.00 0.00 N ATOM 289 CA CYS A 18 -2.208 -3.532 -0.705 1.00 0.00 C ATOM 290 C CYS A 18 -3.204 -4.353 0.129 1.00 0.00 C ATOM 291 O CYS A 18 -3.242 -5.581 0.060 1.00 0.00 O ATOM 292 CB CYS A 18 -1.231 -2.714 0.111 1.00 0.00 C ATOM 293 SG CYS A 18 -0.006 -3.762 0.975 1.00 0.00 S ATOM 0 H CYS A 18 -2.674 -1.654 -1.463 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.612 -4.250 -1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.711 -2.014 -0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.779 -2.120 0.843 1.00 0.00 H new ATOM 298 N GLY A 19 -4.370 -3.683 0.398 1.00 0.00 N ATOM 299 CA GLY A 19 -5.404 -4.259 1.231 1.00 0.00 C ATOM 300 C GLY A 19 -5.253 -3.717 2.701 1.00 0.00 C ATOM 301 O GLY A 19 -5.132 -4.414 3.661 1.00 0.00 O ATOM 0 H GLY A 19 -4.588 -2.753 0.039 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.388 -4.004 0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.329 -5.346 1.223 1.00 0.00 H new ATOM 305 N LYS A 20 -5.004 -2.346 2.764 1.00 0.00 N ATOM 306 CA LYS A 20 -3.836 -1.892 3.479 1.00 0.00 C ATOM 307 C LYS A 20 -3.644 -0.459 3.791 1.00 0.00 C ATOM 308 O LYS A 20 -4.155 0.003 4.880 1.00 0.00 O ATOM 309 CB LYS A 20 -2.592 -2.526 2.773 1.00 0.00 C ATOM 310 CG LYS A 20 -2.300 -3.901 3.379 1.00 0.00 C ATOM 311 CD LYS A 20 -0.974 -3.881 4.169 1.00 0.00 C ATOM 312 CE LYS A 20 -1.155 -3.621 5.606 1.00 0.00 C ATOM 313 NZ LYS A 20 -2.173 -2.602 5.882 1.00 0.00 N ATOM 0 H LYS A 20 -5.581 -1.618 2.344 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.996 -2.238 4.500 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.778 -2.621 1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.725 -1.875 2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.117 -4.194 4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.246 -4.648 2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.469 -4.838 4.041 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.320 -3.117 3.748 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.434 -4.549 6.105 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.205 -3.302 6.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.061 -2.254 6.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.061 -1.811 5.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.120 -3.018 5.770 1.00 0.00 H new ATOM 327 N LYS A 21 -2.483 0.162 3.426 1.00 0.00 N ATOM 328 CA LYS A 21 -1.604 0.951 4.213 1.00 0.00 C ATOM 329 C LYS A 21 -0.673 0.052 5.101 1.00 0.00 C ATOM 330 O LYS A 21 -1.057 -0.282 6.232 1.00 0.00 O ATOM 331 CB LYS A 21 -2.232 1.992 5.116 1.00 0.00 C ATOM 332 CG LYS A 21 -1.296 3.060 5.660 1.00 0.00 C ATOM 333 CD LYS A 21 -0.699 2.755 7.019 1.00 0.00 C ATOM 334 CE LYS A 21 -0.504 3.947 7.875 1.00 0.00 C ATOM 335 NZ LYS A 21 -0.070 5.118 7.105 1.00 0.00 N ATOM 0 H LYS A 21 -2.144 0.088 2.467 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.052 1.503 3.452 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.032 2.486 4.565 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.695 1.480 5.960 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.484 3.208 4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.841 4.002 5.722 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.348 2.050 7.539 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.262 2.260 6.879 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.436 4.178 8.390 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.237 3.724 8.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.433 5.779 7.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.566 4.814 6.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.901 5.592 6.697 1.00 0.00 H new