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=-0.00468 K(o=-0.0047,f=-1.4) USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.0189 (180deg=-0.184) 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= 1.19 K(o=1.2,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -6.019 -5.405 0.929 1.00 0.00 N ATOM 40 CA VAL A 4 -5.730 -4.438 1.973 1.00 0.00 C ATOM 41 C VAL A 4 -6.849 -3.406 2.056 1.00 0.00 C ATOM 42 O VAL A 4 -7.498 -3.100 1.053 1.00 0.00 O ATOM 43 CB VAL A 4 -4.381 -3.734 1.714 1.00 0.00 C ATOM 44 CG1 VAL A 4 -4.031 -2.776 2.836 1.00 0.00 C ATOM 45 CG2 VAL A 4 -3.274 -4.750 1.546 1.00 0.00 C ATOM 0 HA VAL A 4 -5.663 -4.970 2.922 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.484 -3.160 0.793 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.075 -2.298 2.621 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.807 -2.015 2.920 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.959 -3.326 3.774 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.331 -4.234 1.364 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.190 -5.350 2.452 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.501 -5.399 0.700 1.00 0.00 H new ATOM 55 N GLU A 5 -7.105 -2.924 3.263 1.00 0.00 N ATOM 56 CA GLU A 5 -8.108 -1.895 3.489 1.00 0.00 C ATOM 57 C GLU A 5 -7.502 -0.504 3.324 1.00 0.00 C ATOM 58 O GLU A 5 -6.280 -0.351 3.291 1.00 0.00 O ATOM 59 CB GLU A 5 -8.688 -2.036 4.897 1.00 0.00 C ATOM 60 CG GLU A 5 -9.373 -3.366 5.146 1.00 0.00 C ATOM 61 CD GLU A 5 -10.484 -3.636 4.157 1.00 0.00 C ATOM 62 OE1 GLU A 5 -11.579 -3.051 4.313 1.00 0.00 O ATOM 63 OE2 GLU A 5 -10.276 -4.429 3.218 1.00 0.00 O ATOM 0 H GLU A 5 -6.626 -3.233 4.109 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.901 -2.020 2.752 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.886 -1.909 5.625 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.404 -1.232 5.067 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.636 -4.167 5.089 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.779 -3.379 6.157 1.00 0.00 H new ATOM 70 N ASN A 6 -8.362 0.507 3.228 1.00 0.00 N ATOM 71 CA ASN A 6 -7.916 1.899 3.159 1.00 0.00 C ATOM 72 C ASN A 6 -7.068 2.241 4.373 1.00 0.00 C ATOM 73 O ASN A 6 -7.425 1.906 5.503 1.00 0.00 O ATOM 74 CB ASN A 6 -9.114 2.853 3.092 1.00 0.00 C ATOM 75 CG ASN A 6 -9.840 2.813 1.761 1.00 0.00 C ATOM 76 OD1 ASN A 6 -9.800 1.818 1.043 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.533 3.892 1.434 1.00 0.00 N ATOM 0 H ASN A 6 -9.375 0.389 3.196 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.320 2.016 2.254 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.815 2.601 3.888 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.770 3.870 3.280 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.058 3.916 0.560 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.542 4.700 2.056 1.00 0.00 H new ATOM 84 N GLY A 7 -5.940 2.895 4.137 1.00 0.00 N ATOM 85 CA GLY A 7 -5.040 3.227 5.222 1.00 0.00 C ATOM 86 C GLY A 7 -4.163 2.056 5.619 1.00 0.00 C ATOM 87 O GLY A 7 -3.303 2.183 6.492 1.00 0.00 O ATOM 0 H GLY A 7 -5.632 3.201 3.214 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.410 4.066 4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.620 3.553 6.085 1.00 0.00 H new ATOM 91 N GLY A 8 -4.387 0.915 4.979 1.00 0.00 N ATOM 92 CA GLY A 8 -3.595 -0.264 5.255 1.00 0.00 C ATOM 93 C GLY A 8 -2.161 -0.101 4.806 1.00 0.00 C ATOM 94 O GLY A 8 -1.887 0.601 3.830 1.00 0.00 O ATOM 0 H GLY A 8 -5.108 0.787 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.618 -0.474 6.324 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.037 -1.124 4.751 1.00 0.00 H new ATOM 98 N PHE A 9 -1.250 -0.744 5.518 1.00 0.00 N ATOM 99 CA PHE A 9 0.165 -0.632 5.219 1.00 0.00 C ATOM 100 C PHE A 9 0.591 -1.695 4.217 1.00 0.00 C ATOM 101 O PHE A 9 0.286 -2.878 4.378 1.00 0.00 O ATOM 102 CB PHE A 9 0.982 -0.768 6.505 1.00 0.00 C ATOM 103 CG PHE A 9 2.449 -0.482 6.327 1.00 0.00 C ATOM 104 CD1 PHE A 9 2.933 0.810 6.461 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.342 -1.498 6.023 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.278 1.082 6.296 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.687 -1.230 5.855 1.00 0.00 C ATOM 108 CZ PHE A 9 5.156 0.060 5.991 1.00 0.00 C ATOM 0 H PHE A 9 -1.468 -1.350 6.309 1.00 0.00 H new ATOM 0 HA PHE A 9 0.348 0.348 4.779 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.577 -0.088 7.255 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.863 -1.779 6.894 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.251 1.614 6.697 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.982 -2.511 5.916 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.642 2.093 6.405 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.371 -2.031 5.617 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.207 0.271 5.859 1.00 0.00 H new ATOM 118 N CYS A 10 1.288 -1.262 3.182 1.00 0.00 N ATOM 119 CA CYS A 10 1.873 -2.173 2.212 1.00 0.00 C ATOM 120 C CYS A 10 3.363 -1.899 2.110 1.00 0.00 C ATOM 121 O CYS A 10 3.799 -0.766 2.309 1.00 0.00 O ATOM 122 CB CYS A 10 1.213 -1.998 0.841 1.00 0.00 C ATOM 123 SG CYS A 10 1.368 -0.319 0.154 1.00 0.00 S ATOM 0 H CYS A 10 1.464 -0.276 2.990 1.00 0.00 H new ATOM 0 HA CYS A 10 1.708 -3.199 2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.656 -2.708 0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.156 -2.250 0.923 1.00 0.00 H new ATOM 128 N PRO A 11 4.175 -2.931 1.849 1.00 0.00 N ATOM 129 CA PRO A 11 5.606 -2.754 1.599 1.00 0.00 C ATOM 130 C PRO A 11 5.858 -1.947 0.328 1.00 0.00 C ATOM 131 O PRO A 11 4.931 -1.677 -0.438 1.00 0.00 O ATOM 132 CB PRO A 11 6.127 -4.187 1.450 1.00 0.00 C ATOM 133 CG PRO A 11 4.925 -4.987 1.075 1.00 0.00 C ATOM 134 CD PRO A 11 3.778 -4.347 1.803 1.00 0.00 C ATOM 0 HA PRO A 11 6.102 -2.200 2.396 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.900 -4.250 0.684 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.569 -4.547 2.379 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.764 -4.972 -0.003 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.041 -6.031 1.366 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.835 -4.486 1.275 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.649 -4.764 2.802 1.00 0.00 H new ATOM 142 N ASP A 12 7.116 -1.573 0.126 1.00 0.00 N ATOM 143 CA ASP A 12 7.527 -0.726 -0.993 1.00 0.00 C ATOM 144 C ASP A 12 6.967 -1.222 -2.323 1.00 0.00 C ATOM 145 O ASP A 12 7.353 -2.288 -2.807 1.00 0.00 O ATOM 146 CB ASP A 12 9.053 -0.678 -1.068 1.00 0.00 C ATOM 147 CG ASP A 12 9.674 0.188 0.008 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.786 -0.275 1.164 1.00 0.00 O ATOM 149 OD2 ASP A 12 10.072 1.333 -0.298 1.00 0.00 O ATOM 0 H ASP A 12 7.886 -1.849 0.736 1.00 0.00 H new ATOM 0 HA ASP A 12 7.126 0.272 -0.815 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.447 -1.691 -0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.351 -0.301 -2.046 1.00 0.00 H new ATOM 154 N PRO A 13 6.047 -0.445 -2.935 1.00 0.00 N ATOM 155 CA PRO A 13 5.437 -0.790 -4.227 1.00 0.00 C ATOM 156 C PRO A 13 6.473 -1.003 -5.322 1.00 0.00 C ATOM 157 O PRO A 13 6.249 -1.744 -6.277 1.00 0.00 O ATOM 158 CB PRO A 13 4.569 0.427 -4.554 1.00 0.00 C ATOM 159 CG PRO A 13 4.277 1.046 -3.235 1.00 0.00 C ATOM 160 CD PRO A 13 5.511 0.824 -2.404 1.00 0.00 C ATOM 0 HA PRO A 13 4.881 -1.726 -4.170 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.092 1.122 -5.211 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.652 0.134 -5.066 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.061 2.109 -3.340 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.404 0.587 -2.771 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.224 1.641 -2.515 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.274 0.749 -1.343 1.00 0.00 H new ATOM 168 N GLU A 14 7.608 -0.352 -5.177 1.00 0.00 N ATOM 169 CA GLU A 14 8.687 -0.490 -6.134 1.00 0.00 C ATOM 170 C GLU A 14 9.282 -1.898 -6.094 1.00 0.00 C ATOM 171 O GLU A 14 9.720 -2.416 -7.115 1.00 0.00 O ATOM 172 CB GLU A 14 9.786 0.551 -5.880 1.00 0.00 C ATOM 173 CG GLU A 14 9.346 2.003 -6.053 1.00 0.00 C ATOM 174 CD GLU A 14 8.418 2.486 -4.957 1.00 0.00 C ATOM 175 OE1 GLU A 14 8.868 2.578 -3.798 1.00 0.00 O ATOM 176 OE2 GLU A 14 7.240 2.770 -5.247 1.00 0.00 O ATOM 0 H GLU A 14 7.808 0.281 -4.402 1.00 0.00 H new ATOM 0 HA GLU A 14 8.268 -0.319 -7.125 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.164 0.419 -4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.616 0.355 -6.558 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.229 2.642 -6.079 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.846 2.111 -7.016 1.00 0.00 H new ATOM 183 N LYS A 15 9.298 -2.516 -4.916 1.00 0.00 N ATOM 184 CA LYS A 15 9.881 -3.848 -4.769 1.00 0.00 C ATOM 185 C LYS A 15 8.817 -4.947 -4.814 1.00 0.00 C ATOM 186 O LYS A 15 8.999 -5.965 -5.486 1.00 0.00 O ATOM 187 CB LYS A 15 10.681 -3.972 -3.460 1.00 0.00 C ATOM 188 CG LYS A 15 12.004 -3.200 -3.415 1.00 0.00 C ATOM 189 CD LYS A 15 11.795 -1.696 -3.395 1.00 0.00 C ATOM 190 CE LYS A 15 13.108 -0.953 -3.173 1.00 0.00 C ATOM 191 NZ LYS A 15 13.646 -1.176 -1.805 1.00 0.00 N ATOM 0 H LYS A 15 8.918 -2.121 -4.056 1.00 0.00 H new ATOM 0 HA LYS A 15 10.555 -3.980 -5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.053 -3.629 -2.638 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.891 -5.027 -3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.566 -3.498 -2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.608 -3.469 -4.281 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.350 -1.377 -4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.090 -1.436 -2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.841 -1.283 -3.910 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.953 0.114 -3.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.384 -0.472 -1.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.878 -1.081 -1.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.053 -2.131 -1.743 1.00 0.00 H new ATOM 205 N MET A 16 7.717 -4.750 -4.089 1.00 0.00 N ATOM 206 CA MET A 16 6.687 -5.785 -3.967 1.00 0.00 C ATOM 207 C MET A 16 5.481 -5.499 -4.857 1.00 0.00 C ATOM 208 O MET A 16 4.652 -6.379 -5.101 1.00 0.00 O ATOM 209 CB MET A 16 6.204 -5.913 -2.515 1.00 0.00 C ATOM 210 CG MET A 16 7.258 -6.404 -1.534 1.00 0.00 C ATOM 211 SD MET A 16 8.486 -5.149 -1.124 1.00 0.00 S ATOM 212 CE MET A 16 9.448 -6.017 0.114 1.00 0.00 C ATOM 0 H MET A 16 7.515 -3.890 -3.580 1.00 0.00 H new ATOM 0 HA MET A 16 7.150 -6.718 -4.288 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.841 -4.941 -2.180 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.356 -6.597 -2.488 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.767 -6.735 -0.619 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.763 -7.272 -1.957 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.251 -5.371 0.469 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.804 -6.289 0.951 1.00 0.00 H new ATOM 0 HE3 MET A 16 9.875 -6.920 -0.324 1.00 0.00 H new ATOM 222 N GLY A 17 5.389 -4.275 -5.350 1.00 0.00 N ATOM 223 CA GLY A 17 4.197 -3.850 -6.052 1.00 0.00 C ATOM 224 C GLY A 17 3.153 -3.341 -5.083 1.00 0.00 C ATOM 225 O GLY A 17 3.179 -3.693 -3.905 1.00 0.00 O ATOM 0 H GLY A 17 6.119 -3.567 -5.277 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.450 -3.066 -6.765 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.791 -4.683 -6.626 1.00 0.00 H new ATOM 229 N ASP A 18 2.251 -2.494 -5.549 1.00 0.00 N ATOM 230 CA ASP A 18 1.193 -2.001 -4.687 1.00 0.00 C ATOM 231 C ASP A 18 0.030 -2.983 -4.711 1.00 0.00 C ATOM 232 O ASP A 18 -0.475 -3.339 -5.777 1.00 0.00 O ATOM 233 CB ASP A 18 0.747 -0.585 -5.098 1.00 0.00 C ATOM 234 CG ASP A 18 -0.364 -0.550 -6.131 1.00 0.00 C ATOM 235 OD1 ASP A 18 -0.071 -0.682 -7.339 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.537 -0.362 -5.740 1.00 0.00 O ATOM 0 H ASP A 18 2.230 -2.138 -6.505 1.00 0.00 H new ATOM 0 HA ASP A 18 1.570 -1.925 -3.667 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.416 -0.050 -4.208 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.609 -0.046 -5.492 1.00 0.00 H new ATOM 241 N TRP A 19 -0.353 -3.464 -3.542 1.00 0.00 N ATOM 242 CA TRP A 19 -1.443 -4.409 -3.442 1.00 0.00 C ATOM 243 C TRP A 19 -2.445 -3.951 -2.397 1.00 0.00 C ATOM 244 O TRP A 19 -2.145 -3.876 -1.208 1.00 0.00 O ATOM 245 CB TRP A 19 -0.909 -5.813 -3.116 1.00 0.00 C ATOM 246 CG TRP A 19 0.050 -5.860 -1.958 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.325 -5.366 -1.925 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.179 -6.457 -0.675 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.886 -5.591 -0.696 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.987 -6.262 0.087 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.257 -7.127 -0.090 1.00 0.00 C ATOM 252 CZ2 TRP A 19 1.104 -6.713 1.398 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.137 -7.575 1.210 1.00 0.00 C ATOM 254 CH2 TRP A 19 0.037 -7.365 1.941 1.00 0.00 C ATOM 0 H TRP A 19 0.076 -3.214 -2.651 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.954 -4.457 -4.404 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.753 -6.468 -2.900 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.412 -6.214 -4.000 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.818 -4.870 -2.748 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.822 -5.305 -0.411 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.168 -7.291 -0.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 2.009 -6.552 1.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -1.963 -8.096 1.670 1.00 0.00 H new ATOM 0 HH2 TRP A 19 0.099 -7.727 2.957 1.00 0.00 H new ATOM 265 N CYS A 20 -3.617 -3.597 -2.874 1.00 0.00 N ATOM 266 CA CYS A 20 -4.725 -3.203 -2.034 1.00 0.00 C ATOM 267 C CYS A 20 -6.000 -3.292 -2.844 1.00 0.00 C ATOM 268 O CYS A 20 -5.953 -3.577 -4.044 1.00 0.00 O ATOM 269 CB CYS A 20 -4.535 -1.768 -1.551 1.00 0.00 C ATOM 270 SG CYS A 20 -5.715 -1.268 -0.261 1.00 0.00 S ATOM 0 H CYS A 20 -3.830 -3.574 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.778 -3.862 -1.168 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.521 -1.655 -1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.632 -1.092 -2.401 1.00 0.00 H new ATOM 275 N CYS A 21 -7.136 -3.065 -2.213 1.00 0.00 N ATOM 276 CA CYS A 21 -8.305 -2.718 -2.976 1.00 0.00 C ATOM 277 C CYS A 21 -8.241 -1.218 -3.208 1.00 0.00 C ATOM 278 O CYS A 21 -8.472 -0.422 -2.298 1.00 0.00 O ATOM 279 CB CYS A 21 -9.592 -3.107 -2.253 1.00 0.00 C ATOM 280 SG CYS A 21 -10.058 -4.862 -2.445 1.00 0.00 S ATOM 0 H CYS A 21 -7.268 -3.114 -1.203 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.318 -3.263 -3.920 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.480 -2.887 -1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.406 -2.484 -2.624 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.160 -5.092 -1.794 1.00 0.00 H new ATOM 285 N GLY A 22 -7.904 -0.850 -4.426 1.00 0.00 N ATOM 286 CA GLY A 22 -7.642 0.533 -4.751 1.00 0.00 C ATOM 287 C GLY A 22 -6.210 0.708 -5.220 1.00 0.00 C ATOM 288 O GLY A 22 -5.745 -0.032 -6.088 1.00 0.00 O ATOM 0 H GLY A 22 -7.805 -1.495 -5.210 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.329 0.866 -5.529 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.823 1.158 -3.877 1.00 0.00 H new ATOM 292 N ARG A 23 -5.502 1.658 -4.630 1.00 0.00 N ATOM 293 CA ARG A 23 -4.101 1.896 -4.967 1.00 0.00 C ATOM 294 C ARG A 23 -3.286 2.094 -3.703 1.00 0.00 C ATOM 295 O ARG A 23 -3.695 2.835 -2.811 1.00 0.00 O ATOM 296 CB ARG A 23 -3.955 3.134 -5.853 1.00 0.00 C ATOM 297 CG ARG A 23 -4.521 2.966 -7.251 1.00 0.00 C ATOM 298 CD ARG A 23 -4.404 4.251 -8.053 1.00 0.00 C ATOM 299 NE ARG A 23 -4.860 4.086 -9.431 1.00 0.00 N ATOM 300 CZ ARG A 23 -4.538 4.920 -10.417 1.00 0.00 C ATOM 301 NH1 ARG A 23 -3.765 5.972 -10.173 1.00 0.00 N ATOM 302 NH2 ARG A 23 -4.991 4.706 -11.644 1.00 0.00 N ATOM 0 H ARG A 23 -5.873 2.281 -3.912 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.735 1.025 -5.510 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.453 3.974 -5.370 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.898 3.391 -5.929 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.992 2.164 -7.766 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.568 2.668 -7.188 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.989 5.033 -7.570 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.366 4.584 -8.053 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.457 3.289 -9.649 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.417 6.141 -9.229 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.519 6.610 -10.929 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.588 3.901 -11.834 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.743 5.346 -12.398 1.00 0.00 H new ATOM 316 N CYS A 24 -2.139 1.445 -3.615 1.00 0.00 N ATOM 317 CA CYS A 24 -1.279 1.639 -2.464 1.00 0.00 C ATOM 318 C CYS A 24 -0.172 2.626 -2.811 1.00 0.00 C ATOM 319 O CYS A 24 0.703 2.349 -3.634 1.00 0.00 O ATOM 320 CB CYS A 24 -0.704 0.316 -1.963 1.00 0.00 C ATOM 321 SG CYS A 24 -0.552 0.242 -0.151 1.00 0.00 S ATOM 0 H CYS A 24 -1.787 0.791 -4.314 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.877 2.052 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.341 -0.501 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.278 0.161 -2.410 1.00 0.00 H new ATOM 326 N ILE A 25 -0.236 3.788 -2.185 1.00 0.00 N ATOM 327 CA ILE A 25 0.653 4.892 -2.480 1.00 0.00 C ATOM 328 C ILE A 25 1.443 5.271 -1.230 1.00 0.00 C ATOM 329 O ILE A 25 0.855 5.620 -0.202 1.00 0.00 O ATOM 330 CB ILE A 25 -0.157 6.113 -2.965 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.041 5.727 -4.157 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.762 7.264 -3.333 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.936 6.844 -4.642 1.00 0.00 C ATOM 0 H ILE A 25 -0.914 3.991 -1.451 1.00 0.00 H new ATOM 0 HA ILE A 25 1.343 4.585 -3.266 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.798 6.443 -2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.404 5.402 -4.979 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.660 4.874 -3.877 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.166 8.112 -3.671 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.346 7.557 -2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.435 6.951 -4.132 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.530 6.494 -5.486 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.600 7.155 -3.835 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.325 7.690 -4.955 1.00 0.00 H new ATOM 345 N ARG A 26 2.770 5.191 -1.320 1.00 0.00 N ATOM 346 CA ARG A 26 3.655 5.498 -0.193 1.00 0.00 C ATOM 347 C ARG A 26 3.330 4.630 1.023 1.00 0.00 C ATOM 348 O ARG A 26 3.142 5.141 2.127 1.00 0.00 O ATOM 349 CB ARG A 26 3.568 6.980 0.183 1.00 0.00 C ATOM 350 CG ARG A 26 4.092 7.916 -0.890 1.00 0.00 C ATOM 351 CD ARG A 26 3.900 9.371 -0.492 1.00 0.00 C ATOM 352 NE ARG A 26 4.362 10.295 -1.525 1.00 0.00 N ATOM 353 CZ ARG A 26 3.897 11.534 -1.673 1.00 0.00 C ATOM 354 NH1 ARG A 26 2.966 12.001 -0.848 1.00 0.00 N ATOM 355 NH2 ARG A 26 4.369 12.310 -2.640 1.00 0.00 N ATOM 0 H ARG A 26 3.261 4.914 -2.170 1.00 0.00 H new ATOM 0 HA ARG A 26 4.674 5.276 -0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.529 7.231 0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.130 7.146 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.150 7.720 -1.062 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.575 7.722 -1.830 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.845 9.554 -0.290 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.440 9.566 0.434 1.00 0.00 H new ATOM 0 HE ARG A 26 5.083 9.972 -2.171 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.606 11.410 -0.099 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.612 12.950 -0.964 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.089 11.958 -3.271 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.012 13.259 -2.752 1.00 0.00 H new ATOM 369 N ASN A 27 3.246 3.320 0.792 1.00 0.00 N ATOM 370 CA ASN A 27 3.023 2.329 1.855 1.00 0.00 C ATOM 371 C ASN A 27 1.648 2.484 2.512 1.00 0.00 C ATOM 372 O ASN A 27 1.387 1.899 3.565 1.00 0.00 O ATOM 373 CB ASN A 27 4.115 2.406 2.932 1.00 0.00 C ATOM 374 CG ASN A 27 5.515 2.200 2.379 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.236 3.162 2.114 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.902 0.950 2.183 1.00 0.00 N ATOM 0 H ASN A 27 3.330 2.911 -0.139 1.00 0.00 H new ATOM 0 HA ASN A 27 3.064 1.352 1.373 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.064 3.378 3.423 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.918 1.653 3.695 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.827 0.757 1.800 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.275 0.180 2.415 1.00 0.00 H new ATOM 383 N GLU A 28 0.774 3.259 1.887 1.00 0.00 N ATOM 384 CA GLU A 28 -0.565 3.493 2.409 1.00 0.00 C ATOM 385 C GLU A 28 -1.579 3.304 1.292 1.00 0.00 C ATOM 386 O GLU A 28 -1.291 3.603 0.142 1.00 0.00 O ATOM 387 CB GLU A 28 -0.660 4.915 2.976 1.00 0.00 C ATOM 388 CG GLU A 28 -2.022 5.275 3.545 1.00 0.00 C ATOM 389 CD GLU A 28 -2.149 6.751 3.845 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.555 7.508 2.941 1.00 0.00 O ATOM 391 OE2 GLU A 28 -1.850 7.162 4.986 1.00 0.00 O ATOM 0 H GLU A 28 0.971 3.741 1.010 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.776 2.783 3.209 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.089 5.032 3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.410 5.625 2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.797 4.983 2.837 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.193 4.705 4.458 1.00 0.00 H new ATOM 398 N CYS A 29 -2.766 2.832 1.616 1.00 0.00 N ATOM 399 CA CYS A 29 -3.741 2.527 0.584 1.00 0.00 C ATOM 400 C CYS A 29 -4.808 3.603 0.464 1.00 0.00 C ATOM 401 O CYS A 29 -5.321 4.114 1.463 1.00 0.00 O ATOM 402 CB CYS A 29 -4.396 1.183 0.856 1.00 0.00 C ATOM 403 SG CYS A 29 -5.702 0.751 -0.330 1.00 0.00 S ATOM 0 H CYS A 29 -3.078 2.653 2.571 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.202 2.488 -0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.631 0.406 0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.819 1.192 1.861 1.00 0.00 H new ATOM 408 N ARG A 30 -5.128 3.929 -0.783 1.00 0.00 N ATOM 409 CA ARG A 30 -6.134 4.923 -1.118 1.00 0.00 C ATOM 410 C ARG A 30 -7.090 4.356 -2.161 1.00 0.00 C ATOM 411 O ARG A 30 -6.689 3.561 -3.013 1.00 0.00 O ATOM 412 CB ARG A 30 -5.466 6.186 -1.668 1.00 0.00 C ATOM 413 CG ARG A 30 -4.727 7.007 -0.622 1.00 0.00 C ATOM 414 CD ARG A 30 -3.892 8.111 -1.266 1.00 0.00 C ATOM 415 NE ARG A 30 -4.522 8.646 -2.472 1.00 0.00 N ATOM 416 CZ ARG A 30 -4.380 9.896 -2.902 1.00 0.00 C ATOM 417 NH1 ARG A 30 -3.683 10.775 -2.196 1.00 0.00 N ATOM 418 NH2 ARG A 30 -4.949 10.265 -4.041 1.00 0.00 N ATOM 0 H ARG A 30 -4.689 3.503 -1.599 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.690 5.179 -0.216 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.764 5.900 -2.452 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.227 6.812 -2.134 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.445 7.448 0.070 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.080 6.354 -0.036 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.742 8.917 -0.548 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.906 7.720 -1.516 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.110 8.018 -3.020 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.251 10.494 -1.316 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.579 11.732 -2.533 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.492 9.592 -4.582 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.844 11.222 -4.377 1.00 0.00 H new