USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=1 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=-0.00275 X(o=-0.0027,f=-0.032) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 32:sc= 0.182 USER MOD Single : A 27 ASN : amide:sc= 0.674 K(o=0.67,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -5.642 -5.292 0.499 1.00 0.00 N ATOM 40 CA VAL A 4 -5.801 -4.689 1.811 1.00 0.00 C ATOM 41 C VAL A 4 -6.492 -3.333 1.674 1.00 0.00 C ATOM 42 O VAL A 4 -6.092 -2.501 0.859 1.00 0.00 O ATOM 43 CB VAL A 4 -4.438 -4.543 2.525 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.438 -3.811 1.654 1.00 0.00 C ATOM 45 CG2 VAL A 4 -4.598 -3.836 3.859 1.00 0.00 C ATOM 0 HA VAL A 4 -6.423 -5.342 2.423 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.054 -5.546 2.711 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.489 -3.724 2.184 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.287 -4.366 0.728 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.817 -2.816 1.423 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.625 -3.746 4.342 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.016 -2.843 3.696 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.268 -4.412 4.498 1.00 0.00 H new ATOM 55 N GLU A 5 -7.546 -3.138 2.457 1.00 0.00 N ATOM 56 CA GLU A 5 -8.412 -1.972 2.309 1.00 0.00 C ATOM 57 C GLU A 5 -7.724 -0.682 2.752 1.00 0.00 C ATOM 58 O GLU A 5 -6.627 -0.710 3.321 1.00 0.00 O ATOM 59 CB GLU A 5 -9.721 -2.166 3.087 1.00 0.00 C ATOM 60 CG GLU A 5 -9.543 -2.194 4.593 1.00 0.00 C ATOM 61 CD GLU A 5 -10.852 -2.356 5.334 1.00 0.00 C ATOM 62 OE1 GLU A 5 -11.309 -3.504 5.504 1.00 0.00 O ATOM 63 OE2 GLU A 5 -11.424 -1.330 5.762 1.00 0.00 O ATOM 0 H GLU A 5 -7.823 -3.774 3.204 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.638 -1.877 1.247 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.409 -1.362 2.827 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.186 -3.099 2.769 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.875 -3.013 4.860 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.060 -1.271 4.915 1.00 0.00 H new ATOM 70 N ASN A 6 -8.391 0.440 2.487 1.00 0.00 N ATOM 71 CA ASN A 6 -7.865 1.767 2.795 1.00 0.00 C ATOM 72 C ASN A 6 -7.431 1.871 4.252 1.00 0.00 C ATOM 73 O ASN A 6 -8.105 1.369 5.157 1.00 0.00 O ATOM 74 CB ASN A 6 -8.914 2.844 2.476 1.00 0.00 C ATOM 75 CG ASN A 6 -10.136 2.771 3.378 1.00 0.00 C ATOM 76 OD1 ASN A 6 -11.056 1.993 3.132 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.168 3.599 4.411 1.00 0.00 N ATOM 0 H ASN A 6 -9.313 0.454 2.052 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.986 1.929 2.171 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.456 3.829 2.573 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.229 2.740 1.438 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.975 3.605 5.035 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.385 4.230 4.583 1.00 0.00 H new ATOM 84 N GLY A 7 -6.290 2.508 4.465 1.00 0.00 N ATOM 85 CA GLY A 7 -5.750 2.643 5.799 1.00 0.00 C ATOM 86 C GLY A 7 -4.742 1.558 6.108 1.00 0.00 C ATOM 87 O GLY A 7 -4.087 1.578 7.149 1.00 0.00 O ATOM 0 H GLY A 7 -5.726 2.936 3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.277 3.619 5.903 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.561 2.603 6.526 1.00 0.00 H new ATOM 91 N GLY A 8 -4.622 0.608 5.196 1.00 0.00 N ATOM 92 CA GLY A 8 -3.667 -0.461 5.362 1.00 0.00 C ATOM 93 C GLY A 8 -2.280 -0.059 4.923 1.00 0.00 C ATOM 94 O GLY A 8 -2.121 0.793 4.046 1.00 0.00 O ATOM 0 H GLY A 8 -5.173 0.560 4.339 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.642 -0.764 6.409 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.991 -1.328 4.787 1.00 0.00 H new ATOM 98 N PHE A 9 -1.279 -0.655 5.544 1.00 0.00 N ATOM 99 CA PHE A 9 0.102 -0.408 5.182 1.00 0.00 C ATOM 100 C PHE A 9 0.543 -1.392 4.108 1.00 0.00 C ATOM 101 O PHE A 9 0.466 -2.608 4.298 1.00 0.00 O ATOM 102 CB PHE A 9 1.001 -0.539 6.417 1.00 0.00 C ATOM 103 CG PHE A 9 2.470 -0.377 6.124 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.048 0.881 6.088 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.271 -1.484 5.885 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.394 1.032 5.818 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.618 -1.338 5.615 1.00 0.00 C ATOM 108 CZ PHE A 9 5.179 -0.077 5.581 1.00 0.00 C ATOM 0 H PHE A 9 -1.400 -1.319 6.308 1.00 0.00 H new ATOM 0 HA PHE A 9 0.188 0.605 4.789 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.703 0.209 7.152 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.837 -1.516 6.871 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.439 1.754 6.273 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.836 -2.472 5.910 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.832 2.019 5.792 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.231 -2.208 5.431 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.231 0.041 5.369 1.00 0.00 H new ATOM 118 N CYS A 10 0.996 -0.872 2.985 1.00 0.00 N ATOM 119 CA CYS A 10 1.529 -1.711 1.929 1.00 0.00 C ATOM 120 C CYS A 10 3.032 -1.514 1.829 1.00 0.00 C ATOM 121 O CYS A 10 3.519 -0.385 1.860 1.00 0.00 O ATOM 122 CB CYS A 10 0.854 -1.404 0.588 1.00 0.00 C ATOM 123 SG CYS A 10 0.703 0.377 0.214 1.00 0.00 S ATOM 0 H CYS A 10 1.006 0.127 2.780 1.00 0.00 H new ATOM 0 HA CYS A 10 1.321 -2.753 2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.421 -1.884 -0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.141 -1.850 0.585 1.00 0.00 H new ATOM 128 N PRO A 11 3.794 -2.613 1.767 1.00 0.00 N ATOM 129 CA PRO A 11 5.243 -2.553 1.595 1.00 0.00 C ATOM 130 C PRO A 11 5.621 -1.943 0.252 1.00 0.00 C ATOM 131 O PRO A 11 4.777 -1.812 -0.635 1.00 0.00 O ATOM 132 CB PRO A 11 5.684 -4.017 1.676 1.00 0.00 C ATOM 133 CG PRO A 11 4.461 -4.800 1.340 1.00 0.00 C ATOM 134 CD PRO A 11 3.305 -3.996 1.869 1.00 0.00 C ATOM 0 HA PRO A 11 5.723 -1.924 2.345 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.493 -4.226 0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.052 -4.265 2.672 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.375 -4.949 0.264 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.492 -5.789 1.797 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.402 -4.150 1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.063 -4.264 2.897 1.00 0.00 H new ATOM 142 N ASP A 12 6.891 -1.587 0.126 1.00 0.00 N ATOM 143 CA ASP A 12 7.417 -0.889 -1.046 1.00 0.00 C ATOM 144 C ASP A 12 6.921 -1.514 -2.352 1.00 0.00 C ATOM 145 O ASP A 12 7.273 -2.650 -2.675 1.00 0.00 O ATOM 146 CB ASP A 12 8.942 -0.910 -1.005 1.00 0.00 C ATOM 147 CG ASP A 12 9.572 -0.189 -2.174 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.751 1.045 -2.092 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.905 -0.852 -3.172 1.00 0.00 O ATOM 0 H ASP A 12 7.595 -1.775 0.840 1.00 0.00 H new ATOM 0 HA ASP A 12 7.056 0.139 -1.018 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.282 -0.452 -0.076 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.286 -1.944 -0.995 1.00 0.00 H new ATOM 154 N PRO A 13 6.091 -0.773 -3.114 1.00 0.00 N ATOM 155 CA PRO A 13 5.485 -1.267 -4.361 1.00 0.00 C ATOM 156 C PRO A 13 6.512 -1.677 -5.410 1.00 0.00 C ATOM 157 O PRO A 13 6.208 -2.435 -6.327 1.00 0.00 O ATOM 158 CB PRO A 13 4.673 -0.076 -4.873 1.00 0.00 C ATOM 159 CG PRO A 13 4.445 0.778 -3.679 1.00 0.00 C ATOM 160 CD PRO A 13 5.656 0.603 -2.808 1.00 0.00 C ATOM 0 HA PRO A 13 4.896 -2.165 -4.174 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.214 0.466 -5.648 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.729 -0.401 -5.311 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.317 1.822 -3.965 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.539 0.479 -3.152 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.431 1.333 -3.043 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.414 0.724 -1.752 1.00 0.00 H new ATOM 168 N GLU A 14 7.722 -1.171 -5.285 1.00 0.00 N ATOM 169 CA GLU A 14 8.782 -1.524 -6.215 1.00 0.00 C ATOM 170 C GLU A 14 9.297 -2.934 -5.930 1.00 0.00 C ATOM 171 O GLU A 14 9.668 -3.668 -6.846 1.00 0.00 O ATOM 172 CB GLU A 14 9.926 -0.509 -6.143 1.00 0.00 C ATOM 173 CG GLU A 14 9.537 0.886 -6.603 1.00 0.00 C ATOM 174 CD GLU A 14 9.025 0.905 -8.027 1.00 0.00 C ATOM 175 OE1 GLU A 14 9.851 0.828 -8.960 1.00 0.00 O ATOM 176 OE2 GLU A 14 7.797 0.998 -8.220 1.00 0.00 O ATOM 0 H GLU A 14 7.998 -0.517 -4.553 1.00 0.00 H new ATOM 0 HA GLU A 14 8.372 -1.504 -7.225 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.288 -0.455 -5.116 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.755 -0.865 -6.755 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.769 1.283 -5.939 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.401 1.546 -6.522 1.00 0.00 H new ATOM 183 N LYS A 15 9.297 -3.319 -4.661 1.00 0.00 N ATOM 184 CA LYS A 15 9.802 -4.628 -4.272 1.00 0.00 C ATOM 185 C LYS A 15 8.666 -5.647 -4.139 1.00 0.00 C ATOM 186 O LYS A 15 8.776 -6.769 -4.631 1.00 0.00 O ATOM 187 CB LYS A 15 10.588 -4.530 -2.957 1.00 0.00 C ATOM 188 CG LYS A 15 11.249 -5.836 -2.506 1.00 0.00 C ATOM 189 CD LYS A 15 12.429 -6.224 -3.391 1.00 0.00 C ATOM 190 CE LYS A 15 12.013 -7.135 -4.538 1.00 0.00 C ATOM 191 NZ LYS A 15 13.145 -7.418 -5.459 1.00 0.00 N ATOM 0 H LYS A 15 8.955 -2.748 -3.888 1.00 0.00 H new ATOM 0 HA LYS A 15 10.472 -4.974 -5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.359 -3.768 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.913 -4.190 -2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.589 -5.731 -1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.510 -6.637 -2.518 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.890 -5.323 -3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.185 -6.726 -2.787 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.629 -8.073 -4.136 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.200 -6.670 -5.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.821 -8.041 -6.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.496 -6.526 -5.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.911 -7.885 -4.934 1.00 0.00 H new ATOM 205 N MET A 16 7.575 -5.260 -3.488 1.00 0.00 N ATOM 206 CA MET A 16 6.469 -6.187 -3.243 1.00 0.00 C ATOM 207 C MET A 16 5.337 -6.008 -4.248 1.00 0.00 C ATOM 208 O MET A 16 4.402 -6.809 -4.293 1.00 0.00 O ATOM 209 CB MET A 16 5.915 -6.027 -1.823 1.00 0.00 C ATOM 210 CG MET A 16 6.753 -6.699 -0.747 1.00 0.00 C ATOM 211 SD MET A 16 8.323 -5.868 -0.438 1.00 0.00 S ATOM 212 CE MET A 16 9.000 -6.920 0.843 1.00 0.00 C ATOM 0 H MET A 16 7.430 -4.319 -3.122 1.00 0.00 H new ATOM 0 HA MET A 16 6.878 -7.191 -3.360 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.835 -4.964 -1.594 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.906 -6.437 -1.791 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.180 -6.734 0.180 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.948 -7.731 -1.040 1.00 0.00 H new ATOM 0 HE1 MET A 16 9.976 -6.541 1.147 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.329 -6.925 1.702 1.00 0.00 H new ATOM 0 HE3 MET A 16 9.108 -7.935 0.461 1.00 0.00 H new ATOM 222 N GLY A 17 5.423 -4.968 -5.060 1.00 0.00 N ATOM 223 CA GLY A 17 4.366 -4.687 -6.008 1.00 0.00 C ATOM 224 C GLY A 17 3.256 -3.864 -5.388 1.00 0.00 C ATOM 225 O GLY A 17 3.167 -3.751 -4.165 1.00 0.00 O ATOM 0 H GLY A 17 6.205 -4.313 -5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.779 -4.154 -6.864 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.956 -5.625 -6.384 1.00 0.00 H new ATOM 229 N ASP A 18 2.421 -3.280 -6.228 1.00 0.00 N ATOM 230 CA ASP A 18 1.291 -2.487 -5.761 1.00 0.00 C ATOM 231 C ASP A 18 0.137 -3.401 -5.383 1.00 0.00 C ATOM 232 O ASP A 18 -0.497 -4.000 -6.253 1.00 0.00 O ATOM 233 CB ASP A 18 0.848 -1.502 -6.853 1.00 0.00 C ATOM 234 CG ASP A 18 -0.358 -0.662 -6.462 1.00 0.00 C ATOM 235 OD1 ASP A 18 -0.169 0.432 -5.896 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.501 -1.077 -6.748 1.00 0.00 O ATOM 0 H ASP A 18 2.502 -3.339 -7.243 1.00 0.00 H new ATOM 0 HA ASP A 18 1.597 -1.920 -4.881 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.680 -0.839 -7.092 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.614 -2.059 -7.760 1.00 0.00 H new ATOM 241 N TRP A 19 -0.119 -3.548 -4.092 1.00 0.00 N ATOM 242 CA TRP A 19 -1.250 -4.339 -3.653 1.00 0.00 C ATOM 243 C TRP A 19 -2.010 -3.634 -2.537 1.00 0.00 C ATOM 244 O TRP A 19 -1.518 -3.453 -1.426 1.00 0.00 O ATOM 245 CB TRP A 19 -0.800 -5.743 -3.223 1.00 0.00 C ATOM 246 CG TRP A 19 0.041 -5.784 -1.982 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.319 -5.327 -1.837 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.339 -6.328 -0.711 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.748 -5.536 -0.555 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.752 -6.154 0.156 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.498 -6.940 -0.220 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.720 -6.570 1.485 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.527 -7.353 1.097 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.423 -7.165 1.936 1.00 0.00 C ATOM 0 H TRP A 19 0.435 -3.135 -3.342 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.933 -4.452 -4.495 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.685 -6.360 -3.065 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.238 -6.195 -4.040 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.905 -4.868 -2.619 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.663 -5.274 -0.187 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.355 -7.087 -0.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.570 -6.427 2.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.415 -7.828 1.486 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.476 -7.498 2.962 1.00 0.00 H new ATOM 265 N CYS A 20 -3.215 -3.233 -2.873 1.00 0.00 N ATOM 266 CA CYS A 20 -4.151 -2.624 -1.951 1.00 0.00 C ATOM 267 C CYS A 20 -5.535 -2.787 -2.537 1.00 0.00 C ATOM 268 O CYS A 20 -5.662 -3.150 -3.706 1.00 0.00 O ATOM 269 CB CYS A 20 -3.866 -1.126 -1.802 1.00 0.00 C ATOM 270 SG CYS A 20 -2.336 -0.701 -0.905 1.00 0.00 S ATOM 0 H CYS A 20 -3.582 -3.323 -3.820 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.063 -3.098 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.818 -0.683 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.708 -0.663 -1.287 1.00 0.00 H new ATOM 275 N CYS A 21 -6.572 -2.551 -1.759 1.00 0.00 N ATOM 276 CA CYS A 21 -7.857 -2.331 -2.367 1.00 0.00 C ATOM 277 C CYS A 21 -7.891 -0.856 -2.722 1.00 0.00 C ATOM 278 O CYS A 21 -8.066 0.002 -1.854 1.00 0.00 O ATOM 279 CB CYS A 21 -9.001 -2.685 -1.414 1.00 0.00 C ATOM 280 SG CYS A 21 -8.843 -4.310 -0.595 1.00 0.00 S ATOM 0 H CYS A 21 -6.550 -2.508 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.990 -2.966 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.068 -1.913 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.938 -2.664 -1.971 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.585 -4.584 -0.414 1.00 0.00 H new ATOM 285 N GLY A 22 -7.715 -0.576 -3.994 1.00 0.00 N ATOM 286 CA GLY A 22 -7.507 0.782 -4.437 1.00 0.00 C ATOM 287 C GLY A 22 -6.110 0.954 -5.000 1.00 0.00 C ATOM 288 O GLY A 22 -5.746 0.300 -5.976 1.00 0.00 O ATOM 0 H GLY A 22 -7.712 -1.272 -4.740 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.245 1.039 -5.197 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.656 1.468 -3.603 1.00 0.00 H new ATOM 292 N ARG A 23 -5.315 1.808 -4.371 1.00 0.00 N ATOM 293 CA ARG A 23 -3.941 2.044 -4.806 1.00 0.00 C ATOM 294 C ARG A 23 -2.997 2.070 -3.610 1.00 0.00 C ATOM 295 O ARG A 23 -3.396 2.458 -2.511 1.00 0.00 O ATOM 296 CB ARG A 23 -3.837 3.377 -5.554 1.00 0.00 C ATOM 297 CG ARG A 23 -4.601 3.413 -6.867 1.00 0.00 C ATOM 298 CD ARG A 23 -4.460 4.759 -7.559 1.00 0.00 C ATOM 299 NE ARG A 23 -5.231 4.828 -8.800 1.00 0.00 N ATOM 300 CZ ARG A 23 -5.360 5.935 -9.530 1.00 0.00 C ATOM 301 NH1 ARG A 23 -4.752 7.053 -9.157 1.00 0.00 N ATOM 302 NH2 ARG A 23 -6.089 5.923 -10.639 1.00 0.00 N ATOM 0 H ARG A 23 -5.597 2.352 -3.555 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.657 1.230 -5.473 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.207 4.173 -4.909 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.786 3.590 -5.751 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.234 2.625 -7.524 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.655 3.207 -6.681 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.790 5.549 -6.884 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.408 4.945 -7.776 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.696 3.981 -9.125 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.184 7.067 -8.310 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.852 7.899 -9.717 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.553 5.064 -10.935 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.185 6.773 -11.195 1.00 0.00 H new ATOM 316 N CYS A 24 -1.753 1.655 -3.826 1.00 0.00 N ATOM 317 CA CYS A 24 -0.729 1.764 -2.798 1.00 0.00 C ATOM 318 C CYS A 24 0.101 3.015 -3.051 1.00 0.00 C ATOM 319 O CYS A 24 0.881 3.085 -4.005 1.00 0.00 O ATOM 320 CB CYS A 24 0.166 0.518 -2.792 1.00 0.00 C ATOM 321 SG CYS A 24 1.562 0.589 -1.615 1.00 0.00 S ATOM 0 H CYS A 24 -1.432 1.242 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.207 1.838 -1.821 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.447 -0.352 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.562 0.366 -3.796 1.00 0.00 H new ATOM 326 N ILE A 25 -0.072 4.000 -2.187 1.00 0.00 N ATOM 327 CA ILE A 25 0.570 5.290 -2.345 1.00 0.00 C ATOM 328 C ILE A 25 1.346 5.643 -1.083 1.00 0.00 C ATOM 329 O ILE A 25 0.749 5.872 -0.034 1.00 0.00 O ATOM 330 CB ILE A 25 -0.473 6.394 -2.629 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.311 6.038 -3.862 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.207 7.742 -2.819 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.366 7.067 -4.205 1.00 0.00 C ATOM 0 H ILE A 25 -0.661 3.927 -1.358 1.00 0.00 H new ATOM 0 HA ILE A 25 1.253 5.227 -3.192 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.137 6.464 -1.768 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.647 5.914 -4.717 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.796 5.077 -3.694 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.546 8.505 -3.018 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.757 8.003 -1.915 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.897 7.686 -3.661 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.916 6.743 -5.088 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.055 7.175 -3.367 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.888 8.025 -4.407 1.00 0.00 H new ATOM 345 N ARG A 26 2.675 5.658 -1.190 1.00 0.00 N ATOM 346 CA ARG A 26 3.549 5.999 -0.064 1.00 0.00 C ATOM 347 C ARG A 26 3.371 5.008 1.082 1.00 0.00 C ATOM 348 O ARG A 26 3.271 5.401 2.249 1.00 0.00 O ATOM 349 CB ARG A 26 3.273 7.427 0.433 1.00 0.00 C ATOM 350 CG ARG A 26 3.540 8.520 -0.591 1.00 0.00 C ATOM 351 CD ARG A 26 5.027 8.767 -0.802 1.00 0.00 C ATOM 352 NE ARG A 26 5.681 7.677 -1.524 1.00 0.00 N ATOM 353 CZ ARG A 26 6.936 7.285 -1.310 1.00 0.00 C ATOM 354 NH1 ARG A 26 7.658 7.848 -0.349 1.00 0.00 N ATOM 355 NH2 ARG A 26 7.468 6.326 -2.058 1.00 0.00 N ATOM 0 H ARG A 26 3.174 5.436 -2.052 1.00 0.00 H new ATOM 0 HA ARG A 26 4.579 5.945 -0.417 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.232 7.492 0.750 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.887 7.615 1.314 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.082 8.244 -1.541 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.064 9.444 -0.264 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.162 9.697 -1.355 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.511 8.898 0.166 1.00 0.00 H new ATOM 0 HE ARG A 26 5.142 7.185 -2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.252 8.584 0.229 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.619 7.545 -0.189 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.916 5.890 -2.796 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.429 6.026 -1.894 1.00 0.00 H new ATOM 369 N ASN A 27 3.330 3.724 0.732 1.00 0.00 N ATOM 370 CA ASN A 27 3.150 2.641 1.703 1.00 0.00 C ATOM 371 C ASN A 27 1.802 2.745 2.409 1.00 0.00 C ATOM 372 O ASN A 27 1.643 2.301 3.546 1.00 0.00 O ATOM 373 CB ASN A 27 4.281 2.627 2.739 1.00 0.00 C ATOM 374 CG ASN A 27 5.637 2.322 2.129 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.393 3.228 1.777 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.939 1.044 1.974 1.00 0.00 N ATOM 0 H ASN A 27 3.420 3.403 -0.232 1.00 0.00 H new ATOM 0 HA ASN A 27 3.178 1.705 1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.322 3.595 3.238 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.057 1.884 3.504 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.827 0.778 1.549 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.284 0.324 2.280 1.00 0.00 H new ATOM 383 N GLU A 28 0.832 3.325 1.722 1.00 0.00 N ATOM 384 CA GLU A 28 -0.506 3.492 2.264 1.00 0.00 C ATOM 385 C GLU A 28 -1.522 3.034 1.231 1.00 0.00 C ATOM 386 O GLU A 28 -1.327 3.238 0.034 1.00 0.00 O ATOM 387 CB GLU A 28 -0.742 4.966 2.618 1.00 0.00 C ATOM 388 CG GLU A 28 -2.073 5.255 3.295 1.00 0.00 C ATOM 389 CD GLU A 28 -2.176 4.646 4.674 1.00 0.00 C ATOM 390 OE1 GLU A 28 -1.223 4.787 5.469 1.00 0.00 O ATOM 391 OE2 GLU A 28 -3.221 4.053 4.987 1.00 0.00 O ATOM 0 H GLU A 28 0.949 3.692 0.777 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.614 2.893 3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.063 5.301 3.272 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.678 5.559 1.705 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.211 6.334 3.369 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.882 4.872 2.673 1.00 0.00 H new ATOM 398 N CYS A 29 -2.602 2.436 1.683 1.00 0.00 N ATOM 399 CA CYS A 29 -3.631 1.972 0.777 1.00 0.00 C ATOM 400 C CYS A 29 -4.787 2.949 0.769 1.00 0.00 C ATOM 401 O CYS A 29 -5.415 3.194 1.800 1.00 0.00 O ATOM 402 CB CYS A 29 -4.118 0.586 1.192 1.00 0.00 C ATOM 403 SG CYS A 29 -2.850 -0.710 1.060 1.00 0.00 S ATOM 0 H CYS A 29 -2.791 2.260 2.670 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.213 1.907 -0.227 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.473 0.630 2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.971 0.311 0.572 1.00 0.00 H new ATOM 408 N ARG A 30 -5.054 3.514 -0.396 1.00 0.00 N ATOM 409 CA ARG A 30 -6.097 4.510 -0.541 1.00 0.00 C ATOM 410 C ARG A 30 -7.101 4.064 -1.590 1.00 0.00 C ATOM 411 O ARG A 30 -6.731 3.435 -2.581 1.00 0.00 O ATOM 412 CB ARG A 30 -5.495 5.864 -0.936 1.00 0.00 C ATOM 413 CG ARG A 30 -4.418 6.360 0.020 1.00 0.00 C ATOM 414 CD ARG A 30 -4.028 7.804 -0.270 1.00 0.00 C ATOM 415 NE ARG A 30 -5.161 8.714 -0.108 1.00 0.00 N ATOM 416 CZ ARG A 30 -5.047 10.026 0.083 1.00 0.00 C ATOM 417 NH1 ARG A 30 -3.849 10.595 0.146 1.00 0.00 N ATOM 418 NH2 ARG A 30 -6.138 10.769 0.214 1.00 0.00 N ATOM 0 H ARG A 30 -4.558 3.297 -1.260 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.606 4.620 0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.071 5.784 -1.937 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.293 6.605 -0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.777 6.279 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.538 5.722 -0.061 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.222 8.104 0.399 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.643 7.880 -1.287 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.100 8.317 -0.144 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.008 10.026 0.048 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.769 11.601 0.293 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.060 10.334 0.168 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.055 11.775 0.361 1.00 0.00 H new