USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 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 Single : A 6 ASN : amide:sc= 0.0573 K(o=0.057,f=-0.78) USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= -0.0378 (180deg=-0.225) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.322 X(o=0.32,f=-0.0007) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -7.847 -4.583 0.877 1.00 0.00 N ATOM 40 CA VAL A 4 -7.572 -3.715 2.005 1.00 0.00 C ATOM 41 C VAL A 4 -7.830 -2.255 1.641 1.00 0.00 C ATOM 42 O VAL A 4 -7.258 -1.721 0.688 1.00 0.00 O ATOM 43 CB VAL A 4 -6.124 -3.901 2.526 1.00 0.00 C ATOM 44 CG1 VAL A 4 -5.095 -3.584 1.454 1.00 0.00 C ATOM 45 CG2 VAL A 4 -5.886 -3.048 3.759 1.00 0.00 C ATOM 0 HA VAL A 4 -8.252 -3.996 2.809 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.006 -4.950 2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.093 -3.726 1.858 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.240 -4.248 0.602 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -5.213 -2.549 1.131 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.864 -3.192 4.110 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.039 -1.998 3.510 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.584 -3.340 4.544 1.00 0.00 H new ATOM 55 N GLU A 5 -8.723 -1.625 2.387 1.00 0.00 N ATOM 56 CA GLU A 5 -9.075 -0.234 2.151 1.00 0.00 C ATOM 57 C GLU A 5 -8.019 0.686 2.750 1.00 0.00 C ATOM 58 O GLU A 5 -6.991 0.219 3.248 1.00 0.00 O ATOM 59 CB GLU A 5 -10.457 0.079 2.747 1.00 0.00 C ATOM 60 CG GLU A 5 -10.499 0.031 4.265 1.00 0.00 C ATOM 61 CD GLU A 5 -11.883 0.287 4.821 1.00 0.00 C ATOM 62 OE1 GLU A 5 -12.706 -0.653 4.830 1.00 0.00 O ATOM 63 OE2 GLU A 5 -12.154 1.426 5.256 1.00 0.00 O ATOM 0 H GLU A 5 -9.220 -2.058 3.166 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.116 -0.064 1.075 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.768 1.070 2.416 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.182 -0.632 2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.151 -0.945 4.603 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.808 0.772 4.667 1.00 0.00 H new ATOM 70 N ASN A 6 -8.271 1.984 2.693 1.00 0.00 N ATOM 71 CA ASN A 6 -7.381 2.976 3.285 1.00 0.00 C ATOM 72 C ASN A 6 -7.066 2.639 4.740 1.00 0.00 C ATOM 73 O ASN A 6 -7.954 2.301 5.527 1.00 0.00 O ATOM 74 CB ASN A 6 -8.006 4.372 3.175 1.00 0.00 C ATOM 75 CG ASN A 6 -9.464 4.395 3.594 1.00 0.00 C ATOM 76 OD1 ASN A 6 -10.351 4.134 2.781 1.00 0.00 O ATOM 77 ND2 ASN A 6 -9.731 4.724 4.846 1.00 0.00 N ATOM 0 H ASN A 6 -9.093 2.380 2.238 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.441 2.965 2.734 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.443 5.068 3.797 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.922 4.723 2.147 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.698 4.768 5.167 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.970 4.934 5.492 1.00 0.00 H new ATOM 84 N GLY A 7 -5.789 2.702 5.079 1.00 0.00 N ATOM 85 CA GLY A 7 -5.352 2.365 6.414 1.00 0.00 C ATOM 86 C GLY A 7 -4.581 1.058 6.455 1.00 0.00 C ATOM 87 O GLY A 7 -4.356 0.492 7.527 1.00 0.00 O ATOM 0 H GLY A 7 -5.041 2.984 4.445 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.724 3.167 6.802 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.219 2.294 7.071 1.00 0.00 H new ATOM 91 N GLY A 8 -4.185 0.570 5.289 1.00 0.00 N ATOM 92 CA GLY A 8 -3.411 -0.650 5.217 1.00 0.00 C ATOM 93 C GLY A 8 -1.958 -0.370 4.906 1.00 0.00 C ATOM 94 O GLY A 8 -1.652 0.537 4.133 1.00 0.00 O ATOM 0 H GLY A 8 -4.388 1.001 4.387 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.484 -1.185 6.164 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.829 -1.302 4.450 1.00 0.00 H new ATOM 98 N PHE A 9 -1.060 -1.116 5.525 1.00 0.00 N ATOM 99 CA PHE A 9 0.358 -0.936 5.285 1.00 0.00 C ATOM 100 C PHE A 9 0.832 -1.892 4.203 1.00 0.00 C ATOM 101 O PHE A 9 0.858 -3.108 4.395 1.00 0.00 O ATOM 102 CB PHE A 9 1.162 -1.154 6.567 1.00 0.00 C ATOM 103 CG PHE A 9 2.626 -0.839 6.416 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.096 0.447 6.634 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.530 -1.824 6.048 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.439 0.742 6.492 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.873 -1.534 5.903 1.00 0.00 C ATOM 108 CZ PHE A 9 5.328 -0.249 6.125 1.00 0.00 C ATOM 0 H PHE A 9 -1.288 -1.850 6.196 1.00 0.00 H new ATOM 0 HA PHE A 9 0.519 0.089 4.951 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.744 -0.533 7.359 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.052 -2.191 6.884 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.405 1.227 6.918 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.180 -2.830 5.873 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.793 1.747 6.668 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.566 -2.311 5.616 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.377 -0.020 6.012 1.00 0.00 H new ATOM 118 N CYS A 10 1.196 -1.336 3.067 1.00 0.00 N ATOM 119 CA CYS A 10 1.718 -2.119 1.965 1.00 0.00 C ATOM 120 C CYS A 10 3.169 -1.744 1.702 1.00 0.00 C ATOM 121 O CYS A 10 3.485 -0.575 1.518 1.00 0.00 O ATOM 122 CB CYS A 10 0.873 -1.886 0.716 1.00 0.00 C ATOM 123 SG CYS A 10 0.452 -0.133 0.435 1.00 0.00 S ATOM 0 H CYS A 10 1.139 -0.335 2.881 1.00 0.00 H new ATOM 0 HA CYS A 10 1.673 -3.177 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.411 -2.265 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.048 -2.464 0.798 1.00 0.00 H new ATOM 128 N PRO A 11 4.083 -2.726 1.747 1.00 0.00 N ATOM 129 CA PRO A 11 5.494 -2.519 1.399 1.00 0.00 C ATOM 130 C PRO A 11 5.664 -1.900 0.013 1.00 0.00 C ATOM 131 O PRO A 11 4.733 -1.924 -0.793 1.00 0.00 O ATOM 132 CB PRO A 11 6.074 -3.931 1.442 1.00 0.00 C ATOM 133 CG PRO A 11 5.215 -4.636 2.433 1.00 0.00 C ATOM 134 CD PRO A 11 3.829 -4.110 2.185 1.00 0.00 C ATOM 0 HA PRO A 11 5.989 -1.823 2.076 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.033 -4.411 0.464 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.119 -3.925 1.751 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.258 -5.716 2.296 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.539 -4.431 3.453 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.307 -4.687 1.422 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.216 -4.144 3.085 1.00 0.00 H new ATOM 142 N ASP A 12 6.869 -1.387 -0.245 1.00 0.00 N ATOM 143 CA ASP A 12 7.183 -0.598 -1.447 1.00 0.00 C ATOM 144 C ASP A 12 6.471 -1.119 -2.699 1.00 0.00 C ATOM 145 O ASP A 12 6.729 -2.227 -3.159 1.00 0.00 O ATOM 146 CB ASP A 12 8.690 -0.604 -1.696 1.00 0.00 C ATOM 147 CG ASP A 12 9.098 0.382 -2.776 1.00 0.00 C ATOM 148 OD1 ASP A 12 8.868 0.099 -3.971 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.643 1.451 -2.433 1.00 0.00 O ATOM 0 H ASP A 12 7.666 -1.507 0.380 1.00 0.00 H new ATOM 0 HA ASP A 12 6.828 0.415 -1.259 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.210 -0.361 -0.770 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.005 -1.607 -1.985 1.00 0.00 H new ATOM 154 N PRO A 13 5.560 -0.304 -3.259 1.00 0.00 N ATOM 155 CA PRO A 13 4.739 -0.685 -4.417 1.00 0.00 C ATOM 156 C PRO A 13 5.546 -1.068 -5.650 1.00 0.00 C ATOM 157 O PRO A 13 5.223 -2.034 -6.339 1.00 0.00 O ATOM 158 CB PRO A 13 3.934 0.578 -4.724 1.00 0.00 C ATOM 159 CG PRO A 13 3.925 1.347 -3.453 1.00 0.00 C ATOM 160 CD PRO A 13 5.238 1.056 -2.787 1.00 0.00 C ATOM 0 HA PRO A 13 4.144 -1.567 -4.181 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.392 1.152 -5.529 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.921 0.333 -5.044 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.811 2.414 -3.643 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.091 1.045 -2.820 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.005 1.775 -3.076 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.157 1.097 -1.701 1.00 0.00 H new ATOM 168 N GLU A 14 6.588 -0.311 -5.933 1.00 0.00 N ATOM 169 CA GLU A 14 7.325 -0.488 -7.172 1.00 0.00 C ATOM 170 C GLU A 14 8.319 -1.639 -7.074 1.00 0.00 C ATOM 171 O GLU A 14 8.518 -2.379 -8.036 1.00 0.00 O ATOM 172 CB GLU A 14 8.049 0.801 -7.564 1.00 0.00 C ATOM 173 CG GLU A 14 7.125 1.992 -7.769 1.00 0.00 C ATOM 174 CD GLU A 14 5.986 1.710 -8.731 1.00 0.00 C ATOM 175 OE1 GLU A 14 6.245 1.198 -9.842 1.00 0.00 O ATOM 176 OE2 GLU A 14 4.821 2.003 -8.386 1.00 0.00 O ATOM 0 H GLU A 14 6.943 0.429 -5.327 1.00 0.00 H new ATOM 0 HA GLU A 14 6.600 -0.734 -7.948 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.776 1.047 -6.790 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.609 0.626 -8.483 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.712 2.292 -6.806 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.707 2.834 -8.143 1.00 0.00 H new ATOM 183 N LYS A 15 8.937 -1.798 -5.915 1.00 0.00 N ATOM 184 CA LYS A 15 9.969 -2.813 -5.752 1.00 0.00 C ATOM 185 C LYS A 15 9.410 -4.101 -5.149 1.00 0.00 C ATOM 186 O LYS A 15 9.841 -5.199 -5.508 1.00 0.00 O ATOM 187 CB LYS A 15 11.112 -2.287 -4.875 1.00 0.00 C ATOM 188 CG LYS A 15 11.815 -1.047 -5.426 1.00 0.00 C ATOM 189 CD LYS A 15 12.412 -1.303 -6.797 1.00 0.00 C ATOM 190 CE LYS A 15 13.212 -0.106 -7.288 1.00 0.00 C ATOM 191 NZ LYS A 15 14.420 0.132 -6.454 1.00 0.00 N ATOM 0 H LYS A 15 8.746 -1.244 -5.080 1.00 0.00 H new ATOM 0 HA LYS A 15 10.352 -3.042 -6.746 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.717 -2.056 -3.886 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.849 -3.080 -4.747 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.104 -0.223 -5.487 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.602 -0.739 -4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 15 13.057 -2.181 -6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.615 -1.525 -7.507 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.512 -0.269 -8.323 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.581 0.783 -7.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.065 0.777 -6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.138 0.557 -5.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.903 -0.772 -6.277 1.00 0.00 H new ATOM 205 N MET A 16 8.454 -3.973 -4.239 1.00 0.00 N ATOM 206 CA MET A 16 7.938 -5.129 -3.510 1.00 0.00 C ATOM 207 C MET A 16 6.569 -5.568 -4.030 1.00 0.00 C ATOM 208 O MET A 16 6.171 -6.717 -3.837 1.00 0.00 O ATOM 209 CB MET A 16 7.872 -4.817 -2.009 1.00 0.00 C ATOM 210 CG MET A 16 9.232 -4.494 -1.411 1.00 0.00 C ATOM 211 SD MET A 16 9.147 -3.960 0.309 1.00 0.00 S ATOM 212 CE MET A 16 10.872 -3.614 0.640 1.00 0.00 C ATOM 0 H MET A 16 8.020 -3.085 -3.987 1.00 0.00 H new ATOM 0 HA MET A 16 8.625 -5.959 -3.673 1.00 0.00 H new ATOM 0 HB2 MET A 16 7.200 -3.974 -1.848 1.00 0.00 H new ATOM 0 HB3 MET A 16 7.444 -5.671 -1.484 1.00 0.00 H new ATOM 0 HG2 MET A 16 9.870 -5.375 -1.479 1.00 0.00 H new ATOM 0 HG3 MET A 16 9.705 -3.711 -2.004 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.984 -3.272 1.669 1.00 0.00 H new ATOM 0 HE2 MET A 16 11.460 -4.520 0.493 1.00 0.00 H new ATOM 0 HE3 MET A 16 11.225 -2.839 -0.040 1.00 0.00 H new ATOM 222 N GLY A 17 5.851 -4.664 -4.687 1.00 0.00 N ATOM 223 CA GLY A 17 4.570 -5.023 -5.263 1.00 0.00 C ATOM 224 C GLY A 17 3.443 -4.134 -4.775 1.00 0.00 C ATOM 225 O GLY A 17 3.436 -3.705 -3.624 1.00 0.00 O ATOM 0 H GLY A 17 6.132 -3.694 -4.830 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.634 -4.960 -6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.343 -6.060 -5.017 1.00 0.00 H new ATOM 229 N ASP A 18 2.493 -3.855 -5.654 1.00 0.00 N ATOM 230 CA ASP A 18 1.358 -3.009 -5.313 1.00 0.00 C ATOM 231 C ASP A 18 0.143 -3.860 -4.975 1.00 0.00 C ATOM 232 O ASP A 18 -0.464 -4.469 -5.857 1.00 0.00 O ATOM 233 CB ASP A 18 1.032 -2.065 -6.477 1.00 0.00 C ATOM 234 CG ASP A 18 -0.211 -1.225 -6.233 1.00 0.00 C ATOM 235 OD1 ASP A 18 -0.093 -0.134 -5.641 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.313 -1.643 -6.651 1.00 0.00 O ATOM 0 H ASP A 18 2.485 -4.203 -6.613 1.00 0.00 H new ATOM 0 HA ASP A 18 1.621 -2.414 -4.439 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.882 -1.404 -6.650 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.894 -2.652 -7.385 1.00 0.00 H new ATOM 241 N TRP A 19 -0.195 -3.926 -3.695 1.00 0.00 N ATOM 242 CA TRP A 19 -1.382 -4.637 -3.265 1.00 0.00 C ATOM 243 C TRP A 19 -2.191 -3.777 -2.305 1.00 0.00 C ATOM 244 O TRP A 19 -1.767 -3.479 -1.193 1.00 0.00 O ATOM 245 CB TRP A 19 -1.005 -5.976 -2.612 1.00 0.00 C ATOM 246 CG TRP A 19 -0.081 -5.846 -1.435 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.260 -5.601 -1.473 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.429 -5.959 -0.048 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.767 -5.544 -0.202 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.751 -5.762 0.694 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.624 -6.202 0.641 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.770 -5.799 2.086 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.599 -6.240 2.021 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.410 -6.040 2.730 1.00 0.00 C ATOM 0 H TRP A 19 0.338 -3.495 -2.940 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.996 -4.850 -4.140 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.916 -6.481 -2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.535 -6.613 -3.361 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.839 -5.471 -2.375 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.742 -5.368 0.039 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.548 -6.357 0.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.686 -5.643 2.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.514 -6.428 2.563 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.425 -6.077 3.809 1.00 0.00 H new ATOM 265 N CYS A 20 -3.352 -3.371 -2.770 1.00 0.00 N ATOM 266 CA CYS A 20 -4.304 -2.612 -1.983 1.00 0.00 C ATOM 267 C CYS A 20 -5.668 -2.740 -2.619 1.00 0.00 C ATOM 268 O CYS A 20 -5.797 -3.309 -3.704 1.00 0.00 O ATOM 269 CB CYS A 20 -3.918 -1.132 -1.959 1.00 0.00 C ATOM 270 SG CYS A 20 -2.567 -0.702 -0.814 1.00 0.00 S ATOM 0 H CYS A 20 -3.668 -3.561 -3.721 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.310 -2.998 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.629 -0.832 -2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.799 -0.547 -1.693 1.00 0.00 H new ATOM 275 N CYS A 21 -6.691 -2.227 -1.963 1.00 0.00 N ATOM 276 CA CYS A 21 -7.906 -1.930 -2.675 1.00 0.00 C ATOM 277 C CYS A 21 -7.716 -0.553 -3.283 1.00 0.00 C ATOM 278 O CYS A 21 -7.738 0.459 -2.580 1.00 0.00 O ATOM 279 CB CYS A 21 -9.123 -1.946 -1.749 1.00 0.00 C ATOM 280 SG CYS A 21 -10.685 -2.373 -2.585 1.00 0.00 S ATOM 0 H CYS A 21 -6.702 -2.014 -0.966 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.096 -2.684 -3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.946 -2.661 -0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.227 -0.965 -1.286 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.656 -2.363 -1.721 1.00 0.00 H new ATOM 285 N GLY A 22 -7.496 -0.534 -4.581 1.00 0.00 N ATOM 286 CA GLY A 22 -7.204 0.702 -5.268 1.00 0.00 C ATOM 287 C GLY A 22 -5.751 0.782 -5.691 1.00 0.00 C ATOM 288 O GLY A 22 -5.345 0.161 -6.674 1.00 0.00 O ATOM 0 H GLY A 22 -7.514 -1.360 -5.179 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.843 0.789 -6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.440 1.544 -4.617 1.00 0.00 H new ATOM 292 N ARG A 23 -4.968 1.540 -4.940 1.00 0.00 N ATOM 293 CA ARG A 23 -3.555 1.733 -5.238 1.00 0.00 C ATOM 294 C ARG A 23 -2.775 1.836 -3.929 1.00 0.00 C ATOM 295 O ARG A 23 -3.295 2.345 -2.934 1.00 0.00 O ATOM 296 CB ARG A 23 -3.381 3.021 -6.056 1.00 0.00 C ATOM 297 CG ARG A 23 -2.310 2.976 -7.145 1.00 0.00 C ATOM 298 CD ARG A 23 -0.906 2.843 -6.577 1.00 0.00 C ATOM 299 NE ARG A 23 0.126 3.176 -7.561 1.00 0.00 N ATOM 300 CZ ARG A 23 1.323 2.588 -7.621 1.00 0.00 C ATOM 301 NH1 ARG A 23 1.595 1.538 -6.858 1.00 0.00 N ATOM 302 NH2 ARG A 23 2.242 3.033 -8.471 1.00 0.00 N ATOM 0 H ARG A 23 -5.291 2.037 -4.110 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.178 0.889 -5.815 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.336 3.266 -6.521 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.142 3.835 -5.371 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.510 2.137 -7.812 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.370 3.883 -7.747 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.803 3.497 -5.711 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.754 1.822 -6.226 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.083 3.904 -8.244 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.887 1.174 -6.220 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.512 1.094 -6.909 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.033 3.825 -9.079 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.156 2.583 -8.516 1.00 0.00 H new ATOM 316 N CYS A 24 -1.543 1.351 -3.930 1.00 0.00 N ATOM 317 CA CYS A 24 -0.660 1.499 -2.786 1.00 0.00 C ATOM 318 C CYS A 24 0.263 2.691 -3.010 1.00 0.00 C ATOM 319 O CYS A 24 1.097 2.689 -3.917 1.00 0.00 O ATOM 320 CB CYS A 24 0.154 0.218 -2.567 1.00 0.00 C ATOM 321 SG CYS A 24 1.433 0.349 -1.272 1.00 0.00 S ATOM 0 H CYS A 24 -1.131 0.849 -4.716 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.257 1.674 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.528 -0.591 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.633 -0.059 -3.506 1.00 0.00 H new ATOM 326 N ILE A 25 0.081 3.722 -2.201 1.00 0.00 N ATOM 327 CA ILE A 25 0.836 4.955 -2.332 1.00 0.00 C ATOM 328 C ILE A 25 1.489 5.310 -1.002 1.00 0.00 C ATOM 329 O ILE A 25 0.791 5.537 -0.011 1.00 0.00 O ATOM 330 CB ILE A 25 -0.070 6.126 -2.761 1.00 0.00 C ATOM 331 CG1 ILE A 25 -0.868 5.766 -4.015 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.761 7.374 -3.004 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.845 6.840 -4.439 1.00 0.00 C ATOM 0 H ILE A 25 -0.594 3.727 -1.436 1.00 0.00 H new ATOM 0 HA ILE A 25 1.595 4.795 -3.098 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.775 6.325 -1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.175 5.573 -4.834 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.414 4.840 -3.835 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.108 8.193 -3.306 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.284 7.647 -2.088 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.488 7.179 -3.793 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.375 6.516 -5.335 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.562 7.017 -3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.303 7.762 -4.652 1.00 0.00 H new ATOM 345 N ARG A 26 2.820 5.350 -0.982 1.00 0.00 N ATOM 346 CA ARG A 26 3.575 5.675 0.229 1.00 0.00 C ATOM 347 C ARG A 26 3.263 4.680 1.340 1.00 0.00 C ATOM 348 O ARG A 26 3.061 5.061 2.495 1.00 0.00 O ATOM 349 CB ARG A 26 3.272 7.107 0.695 1.00 0.00 C ATOM 350 CG ARG A 26 3.725 8.181 -0.281 1.00 0.00 C ATOM 351 CD ARG A 26 5.237 8.177 -0.463 1.00 0.00 C ATOM 352 NE ARG A 26 5.937 8.376 0.804 1.00 0.00 N ATOM 353 CZ ARG A 26 7.249 8.211 0.973 1.00 0.00 C ATOM 354 NH1 ARG A 26 8.013 7.813 -0.036 1.00 0.00 N ATOM 355 NH2 ARG A 26 7.792 8.438 2.162 1.00 0.00 N ATOM 0 H ARG A 26 3.403 5.160 -1.797 1.00 0.00 H new ATOM 0 HA ARG A 26 4.637 5.609 -0.008 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.199 7.206 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.757 7.276 1.657 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.242 8.023 -1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.405 9.159 0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.547 7.230 -0.905 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.521 8.963 -1.162 1.00 0.00 H new ATOM 0 HE ARG A 26 5.385 8.660 1.613 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.597 7.631 -0.949 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.016 7.689 0.102 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.206 8.737 2.941 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.795 8.313 2.297 1.00 0.00 H new ATOM 369 N ASN A 27 3.218 3.402 0.963 1.00 0.00 N ATOM 370 CA ASN A 27 2.954 2.305 1.897 1.00 0.00 C ATOM 371 C ASN A 27 1.565 2.422 2.514 1.00 0.00 C ATOM 372 O ASN A 27 1.324 1.946 3.626 1.00 0.00 O ATOM 373 CB ASN A 27 4.016 2.248 3.000 1.00 0.00 C ATOM 374 CG ASN A 27 5.418 2.064 2.453 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.145 3.032 2.233 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.797 0.826 2.195 1.00 0.00 N ATOM 0 H ASN A 27 3.364 3.097 0.001 1.00 0.00 H new ATOM 0 HA ASN A 27 2.998 1.378 1.325 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.976 3.167 3.585 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.785 1.428 3.679 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.720 0.647 1.800 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.167 0.048 2.391 1.00 0.00 H new ATOM 383 N GLU A 28 0.661 3.061 1.790 1.00 0.00 N ATOM 384 CA GLU A 28 -0.709 3.242 2.236 1.00 0.00 C ATOM 385 C GLU A 28 -1.667 2.885 1.104 1.00 0.00 C ATOM 386 O GLU A 28 -1.323 3.013 -0.068 1.00 0.00 O ATOM 387 CB GLU A 28 -0.914 4.695 2.693 1.00 0.00 C ATOM 388 CG GLU A 28 -2.324 5.027 3.158 1.00 0.00 C ATOM 389 CD GLU A 28 -2.805 4.136 4.276 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.563 4.472 5.456 1.00 0.00 O ATOM 391 OE2 GLU A 28 -3.438 3.104 3.983 1.00 0.00 O ATOM 0 H GLU A 28 0.857 3.469 0.876 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.913 2.583 3.080 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.220 4.906 3.506 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.652 5.360 1.870 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.356 6.065 3.490 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.008 4.941 2.314 1.00 0.00 H new ATOM 398 N CYS A 29 -2.868 2.473 1.453 1.00 0.00 N ATOM 399 CA CYS A 29 -3.839 2.032 0.472 1.00 0.00 C ATOM 400 C CYS A 29 -4.869 3.120 0.211 1.00 0.00 C ATOM 401 O CYS A 29 -5.490 3.643 1.133 1.00 0.00 O ATOM 402 CB CYS A 29 -4.529 0.760 0.962 1.00 0.00 C ATOM 403 SG CYS A 29 -3.435 -0.691 1.021 1.00 0.00 S ATOM 0 H CYS A 29 -3.198 2.434 2.418 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.320 1.820 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.935 0.938 1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.373 0.541 0.308 1.00 0.00 H new ATOM 408 N ARG A 30 -5.017 3.487 -1.054 1.00 0.00 N ATOM 409 CA ARG A 30 -5.995 4.492 -1.447 1.00 0.00 C ATOM 410 C ARG A 30 -7.176 3.847 -2.148 1.00 0.00 C ATOM 411 O ARG A 30 -7.043 3.304 -3.247 1.00 0.00 O ATOM 412 CB ARG A 30 -5.368 5.557 -2.350 1.00 0.00 C ATOM 413 CG ARG A 30 -4.796 6.751 -1.598 1.00 0.00 C ATOM 414 CD ARG A 30 -3.831 6.332 -0.499 1.00 0.00 C ATOM 415 NE ARG A 30 -3.367 7.476 0.280 1.00 0.00 N ATOM 416 CZ ARG A 30 -3.798 7.775 1.505 1.00 0.00 C ATOM 417 NH1 ARG A 30 -4.718 7.016 2.098 1.00 0.00 N ATOM 418 NH2 ARG A 30 -3.314 8.835 2.138 1.00 0.00 N ATOM 0 H ARG A 30 -4.472 3.104 -1.826 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.347 4.979 -0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.574 5.097 -2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.122 5.911 -3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.281 7.407 -2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.612 7.328 -1.162 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.321 5.617 0.162 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.975 5.822 -0.942 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.667 8.087 -0.141 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.096 6.201 1.614 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.044 7.249 3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.612 9.422 1.687 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.644 9.064 3.076 1.00 0.00 H new