USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 164 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 9 CYS SG : rot 124:sc= 0.154 USER MOD Set 1.2: A 12 CYS SG : rot -70:sc= -3.59! USER MOD Set 1.3: A 16 ASN : amide:sc= -1.91! C(o=-5.8!,f=-10!) USER MOD Set 1.4: A 23 CYS SG : rot 0:sc= 0.795 USER MOD Set 1.5: A 26 CYS SG : rot -70:sc= -1.24 USER MOD Set 1.6: A 28 THR OG1 : rot 94:sc= 0.0182 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=0.000959 X(o=0.00096,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -124:sc= -0.156 (180deg=-1.16) USER MOD Single : A 22 LYS NZ :NH3+ -130:sc= -1.42 (180deg=-4.78!) USER MOD ----------------------------------------------------------------- ATOM 98 N TRP A 7 -3.402 -2.246 5.069 1.00 0.00 N ATOM 99 CA TRP A 7 -2.346 -3.096 5.608 1.00 0.00 C ATOM 100 C TRP A 7 -1.240 -2.257 6.237 1.00 0.00 C ATOM 101 O TRP A 7 -0.855 -1.217 5.701 1.00 0.00 O ATOM 102 CB TRP A 7 -1.765 -3.984 4.506 1.00 0.00 C ATOM 103 CG TRP A 7 -1.545 -3.259 3.212 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.504 -2.833 2.339 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.286 -2.877 2.648 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.917 -2.209 1.264 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.558 -2.222 1.431 1.00 0.00 C ATOM 108 CE3 TRP A 7 1.044 -3.023 3.052 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.452 -1.717 0.616 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.045 -2.521 2.242 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.745 -1.874 1.037 1.00 0.00 C ATOM 0 HA TRP A 7 -2.782 -3.728 6.382 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.817 -4.400 4.847 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.438 -4.824 4.334 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.567 -2.967 2.473 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.413 -1.802 0.471 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.285 -3.519 3.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.223 -1.219 -0.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.076 -2.630 2.544 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.550 -1.491 0.427 1.00 0.00 H new ATOM 122 N ASP A 8 -0.731 -2.715 7.376 1.00 0.00 N ATOM 123 CA ASP A 8 0.334 -2.006 8.078 1.00 0.00 C ATOM 124 C ASP A 8 1.696 -2.608 7.751 1.00 0.00 C ATOM 125 O ASP A 8 1.865 -3.828 7.761 1.00 0.00 O ATOM 126 CB ASP A 8 0.092 -2.046 9.588 1.00 0.00 C ATOM 127 CG ASP A 8 -1.302 -1.587 9.965 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.173 -1.542 9.071 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.523 -1.272 11.153 1.00 0.00 O ATOM 0 H ASP A 8 -1.038 -3.574 7.833 1.00 0.00 H new ATOM 0 HA ASP A 8 0.328 -0.968 7.744 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.247 -3.062 9.951 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.826 -1.414 10.087 1.00 0.00 H new ATOM 134 N CYS A 9 2.664 -1.746 7.459 1.00 0.00 N ATOM 135 CA CYS A 9 4.012 -2.193 7.127 1.00 0.00 C ATOM 136 C CYS A 9 4.624 -2.980 8.282 1.00 0.00 C ATOM 137 O CYS A 9 4.046 -3.063 9.366 1.00 0.00 O ATOM 138 CB CYS A 9 4.898 -0.994 6.785 1.00 0.00 C ATOM 139 SG CYS A 9 6.277 -1.386 5.661 1.00 0.00 S ATOM 0 H CYS A 9 2.540 -0.734 7.445 1.00 0.00 H new ATOM 0 HA CYS A 9 3.948 -2.849 6.259 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.282 -0.218 6.330 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.302 -0.579 7.708 1.00 0.00 H new ATOM 0 HG CYS A 9 6.211 -0.623 4.610 1.00 0.00 H new ATOM 144 N ASP A 10 5.797 -3.555 8.042 1.00 0.00 N ATOM 145 CA ASP A 10 6.489 -4.335 9.062 1.00 0.00 C ATOM 146 C ASP A 10 7.963 -3.946 9.135 1.00 0.00 C ATOM 147 O ASP A 10 8.749 -4.581 9.838 1.00 0.00 O ATOM 148 CB ASP A 10 6.356 -5.829 8.769 1.00 0.00 C ATOM 149 CG ASP A 10 7.224 -6.271 7.605 1.00 0.00 C ATOM 150 OD1 ASP A 10 7.130 -5.649 6.527 1.00 0.00 O ATOM 151 OD2 ASP A 10 7.995 -7.237 7.774 1.00 0.00 O ATOM 0 H ASP A 10 6.289 -3.496 7.150 1.00 0.00 H new ATOM 0 HA ASP A 10 6.027 -4.120 10.026 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.630 -6.396 9.658 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.314 -6.062 8.550 1.00 0.00 H new ATOM 156 N THR A 11 8.330 -2.900 8.404 1.00 0.00 N ATOM 157 CA THR A 11 9.709 -2.428 8.383 1.00 0.00 C ATOM 158 C THR A 11 9.787 -0.943 8.718 1.00 0.00 C ATOM 159 O THR A 11 10.491 -0.541 9.646 1.00 0.00 O ATOM 160 CB THR A 11 10.366 -2.668 7.011 1.00 0.00 C ATOM 161 OG1 THR A 11 10.733 -4.046 6.878 1.00 0.00 O ATOM 162 CG2 THR A 11 11.596 -1.791 6.838 1.00 0.00 C ATOM 0 H THR A 11 7.691 -2.362 7.818 1.00 0.00 H new ATOM 0 HA THR A 11 10.248 -2.998 9.140 1.00 0.00 H new ATOM 0 HB THR A 11 9.644 -2.408 6.237 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.148 -4.191 6.002 1.00 0.00 H new ATOM 0 HG21 THR A 11 12.042 -1.979 5.861 1.00 0.00 H new ATOM 0 HG22 THR A 11 11.308 -0.742 6.910 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.321 -2.023 7.619 1.00 0.00 H new ATOM 170 N CYS A 12 9.061 -0.130 7.959 1.00 0.00 N ATOM 171 CA CYS A 12 9.047 1.311 8.174 1.00 0.00 C ATOM 172 C CYS A 12 7.916 1.710 9.117 1.00 0.00 C ATOM 173 O CYS A 12 7.925 2.799 9.691 1.00 0.00 O ATOM 174 CB CYS A 12 8.897 2.046 6.840 1.00 0.00 C ATOM 175 SG CYS A 12 7.170 2.366 6.358 1.00 0.00 S ATOM 0 H CYS A 12 8.473 -0.446 7.188 1.00 0.00 H new ATOM 0 HA CYS A 12 9.995 1.593 8.632 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.429 2.996 6.899 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.379 1.459 6.058 1.00 0.00 H new ATOM 0 HG CYS A 12 6.595 1.246 6.033 1.00 0.00 H new ATOM 180 N LEU A 13 6.942 0.820 9.272 1.00 0.00 N ATOM 181 CA LEU A 13 5.802 1.077 10.146 1.00 0.00 C ATOM 182 C LEU A 13 4.894 2.151 9.554 1.00 0.00 C ATOM 183 O LEU A 13 4.879 3.291 10.020 1.00 0.00 O ATOM 184 CB LEU A 13 6.285 1.507 11.533 1.00 0.00 C ATOM 185 CG LEU A 13 7.563 0.837 12.036 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.905 1.323 13.436 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.415 -0.677 12.017 1.00 0.00 C ATOM 0 H LEU A 13 6.919 -0.086 8.804 1.00 0.00 H new ATOM 0 HA LEU A 13 5.229 0.154 10.238 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.444 2.585 11.522 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.489 1.309 12.250 1.00 0.00 H new ATOM 0 HG LEU A 13 8.380 1.110 11.369 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.818 0.835 13.778 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.055 2.403 13.420 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.088 1.080 14.115 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.335 -1.137 12.378 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.586 -0.970 12.661 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.219 -1.011 10.998 1.00 0.00 H new ATOM 199 N VAL A 14 4.138 1.779 8.527 1.00 0.00 N ATOM 200 CA VAL A 14 3.224 2.709 7.874 1.00 0.00 C ATOM 201 C VAL A 14 2.019 1.980 7.293 1.00 0.00 C ATOM 202 O VAL A 14 2.165 0.973 6.600 1.00 0.00 O ATOM 203 CB VAL A 14 3.928 3.490 6.748 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.922 4.314 5.960 1.00 0.00 C ATOM 205 CG2 VAL A 14 5.025 4.376 7.320 1.00 0.00 C ATOM 0 H VAL A 14 4.140 0.840 8.129 1.00 0.00 H new ATOM 0 HA VAL A 14 2.887 3.410 8.638 1.00 0.00 H new ATOM 0 HB VAL A 14 4.389 2.775 6.066 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.438 4.859 5.169 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.176 3.653 5.519 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.430 5.022 6.627 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.512 4.920 6.511 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.590 5.085 8.024 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.760 3.758 7.835 1.00 0.00 H new ATOM 215 N GLN A 15 0.827 2.494 7.582 1.00 0.00 N ATOM 216 CA GLN A 15 -0.404 1.891 7.087 1.00 0.00 C ATOM 217 C GLN A 15 -0.695 2.336 5.658 1.00 0.00 C ATOM 218 O GLN A 15 -0.345 3.447 5.262 1.00 0.00 O ATOM 219 CB GLN A 15 -1.578 2.258 7.998 1.00 0.00 C ATOM 220 CG GLN A 15 -1.440 1.724 9.415 1.00 0.00 C ATOM 221 CD GLN A 15 -2.735 1.805 10.198 1.00 0.00 C ATOM 222 OE1 GLN A 15 -2.854 2.582 11.145 1.00 0.00 O ATOM 223 NE2 GLN A 15 -3.715 1.000 9.805 1.00 0.00 N ATOM 0 H GLN A 15 0.689 3.326 8.156 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.274 0.809 7.090 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.672 3.343 8.035 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.500 1.873 7.562 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.107 0.687 9.377 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.668 2.288 9.938 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.573 0.371 9.014 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.610 1.010 10.294 1.00 0.00 H new ATOM 232 N ASN A 16 -1.336 1.463 4.891 1.00 0.00 N ATOM 233 CA ASN A 16 -1.673 1.767 3.504 1.00 0.00 C ATOM 234 C ASN A 16 -2.987 1.102 3.105 1.00 0.00 C ATOM 235 O ASN A 16 -3.428 0.142 3.738 1.00 0.00 O ATOM 236 CB ASN A 16 -0.551 1.304 2.572 1.00 0.00 C ATOM 237 CG ASN A 16 0.810 1.348 3.239 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.661 2.165 2.885 1.00 0.00 O ATOM 239 ND2 ASN A 16 1.023 0.466 4.208 1.00 0.00 N ATOM 0 H ASN A 16 -1.633 0.539 5.205 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.790 2.847 3.413 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.756 0.287 2.238 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.537 1.935 1.683 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.921 0.447 4.692 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.289 -0.193 4.469 1.00 0.00 H new ATOM 246 N LYS A 17 -3.610 1.620 2.051 1.00 0.00 N ATOM 247 CA LYS A 17 -4.873 1.078 1.566 1.00 0.00 C ATOM 248 C LYS A 17 -4.646 -0.213 0.785 1.00 0.00 C ATOM 249 O LYS A 17 -3.610 -0.409 0.150 1.00 0.00 O ATOM 250 CB LYS A 17 -5.585 2.103 0.681 1.00 0.00 C ATOM 251 CG LYS A 17 -4.982 2.232 -0.707 1.00 0.00 C ATOM 252 CD LYS A 17 -5.826 3.125 -1.602 1.00 0.00 C ATOM 253 CE LYS A 17 -5.081 3.508 -2.871 1.00 0.00 C ATOM 254 NZ LYS A 17 -6.013 3.804 -3.993 1.00 0.00 N ATOM 0 H LYS A 17 -3.260 2.415 1.517 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.500 0.855 2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.634 1.823 0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.557 3.076 1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.974 2.641 -0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.892 1.244 -1.159 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.751 2.610 -1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.106 4.027 -1.057 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.458 4.381 -2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.412 2.697 -3.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.782 3.197 -4.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.991 3.620 -3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.918 4.802 -4.269 1.00 0.00 H new ATOM 268 N PRO A 18 -5.638 -1.115 0.830 1.00 0.00 N ATOM 269 CA PRO A 18 -5.570 -2.402 0.130 1.00 0.00 C ATOM 270 C PRO A 18 -5.652 -2.243 -1.384 1.00 0.00 C ATOM 271 O PRO A 18 -5.430 -3.197 -2.130 1.00 0.00 O ATOM 272 CB PRO A 18 -6.794 -3.155 0.655 1.00 0.00 C ATOM 273 CG PRO A 18 -7.747 -2.088 1.071 1.00 0.00 C ATOM 274 CD PRO A 18 -6.902 -0.948 1.567 1.00 0.00 C ATOM 0 HA PRO A 18 -4.626 -2.916 0.311 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.226 -3.793 -0.116 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.532 -3.800 1.493 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.372 -1.775 0.234 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.417 -2.446 1.853 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.365 0.016 1.358 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.749 -1.001 2.645 1.00 0.00 H new ATOM 282 N GLU A 19 -5.970 -1.033 -1.832 1.00 0.00 N ATOM 283 CA GLU A 19 -6.080 -0.750 -3.259 1.00 0.00 C ATOM 284 C GLU A 19 -4.726 -0.363 -3.843 1.00 0.00 C ATOM 285 O GLU A 19 -4.581 -0.214 -5.055 1.00 0.00 O ATOM 286 CB GLU A 19 -7.093 0.371 -3.502 1.00 0.00 C ATOM 287 CG GLU A 19 -8.215 0.411 -2.478 1.00 0.00 C ATOM 288 CD GLU A 19 -9.371 1.289 -2.914 1.00 0.00 C ATOM 289 OE1 GLU A 19 -9.399 1.688 -4.098 1.00 0.00 O ATOM 290 OE2 GLU A 19 -10.249 1.576 -2.074 1.00 0.00 O ATOM 0 H GLU A 19 -6.156 -0.233 -1.228 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.425 -1.656 -3.758 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.572 1.328 -3.495 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.524 0.251 -4.496 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.579 -0.602 -2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.823 0.777 -1.529 1.00 0.00 H new ATOM 297 N ALA A 20 -3.736 -0.201 -2.970 1.00 0.00 N ATOM 298 CA ALA A 20 -2.392 0.167 -3.399 1.00 0.00 C ATOM 299 C ALA A 20 -1.577 -1.067 -3.772 1.00 0.00 C ATOM 300 O ALA A 20 -2.006 -2.198 -3.542 1.00 0.00 O ATOM 301 CB ALA A 20 -1.688 0.957 -2.306 1.00 0.00 C ATOM 0 H ALA A 20 -3.840 -0.319 -1.962 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.479 0.794 -4.287 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.686 1.225 -2.639 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.254 1.863 -2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.620 0.349 -1.404 1.00 0.00 H new ATOM 307 N ILE A 21 -0.401 -0.841 -4.348 1.00 0.00 N ATOM 308 CA ILE A 21 0.473 -1.936 -4.752 1.00 0.00 C ATOM 309 C ILE A 21 1.721 -1.994 -3.877 1.00 0.00 C ATOM 310 O ILE A 21 2.441 -2.993 -3.869 1.00 0.00 O ATOM 311 CB ILE A 21 0.900 -1.800 -6.226 1.00 0.00 C ATOM 312 CG1 ILE A 21 1.898 -0.652 -6.387 1.00 0.00 C ATOM 313 CG2 ILE A 21 -0.318 -1.580 -7.112 1.00 0.00 C ATOM 314 CD1 ILE A 21 1.945 -0.085 -7.788 1.00 0.00 C ATOM 0 H ILE A 21 -0.032 0.089 -4.545 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.097 -2.857 -4.630 1.00 0.00 H new ATOM 0 HB ILE A 21 1.387 -2.725 -6.535 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.639 0.145 -5.690 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.892 -1.004 -6.113 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.000 -1.486 -8.150 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.996 -2.428 -7.015 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.831 -0.668 -6.805 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.674 0.725 -7.829 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.234 -0.869 -8.488 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.961 0.298 -8.059 1.00 0.00 H new ATOM 326 N LYS A 22 1.969 -0.919 -3.138 1.00 0.00 N ATOM 327 CA LYS A 22 3.127 -0.847 -2.255 1.00 0.00 C ATOM 328 C LYS A 22 2.919 0.202 -1.167 1.00 0.00 C ATOM 329 O LYS A 22 1.949 0.961 -1.200 1.00 0.00 O ATOM 330 CB LYS A 22 4.388 -0.521 -3.058 1.00 0.00 C ATOM 331 CG LYS A 22 4.189 0.588 -4.077 1.00 0.00 C ATOM 332 CD LYS A 22 5.414 0.761 -4.960 1.00 0.00 C ATOM 333 CE LYS A 22 5.550 -0.382 -5.954 1.00 0.00 C ATOM 334 NZ LYS A 22 4.990 -0.025 -7.288 1.00 0.00 N ATOM 0 H LYS A 22 1.383 -0.084 -3.133 1.00 0.00 H new ATOM 0 HA LYS A 22 3.249 -1.820 -1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.183 -0.233 -2.370 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.724 -1.421 -3.573 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.321 0.362 -4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.977 1.524 -3.560 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.345 1.706 -5.498 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.308 0.812 -4.338 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.602 -0.648 -6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.036 -1.262 -5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.344 -0.776 -7.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.469 0.873 -7.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.765 0.078 -7.974 1.00 0.00 H new ATOM 348 N CYS A 23 3.835 0.242 -0.206 1.00 0.00 N ATOM 349 CA CYS A 23 3.753 1.198 0.891 1.00 0.00 C ATOM 350 C CYS A 23 3.734 2.630 0.363 1.00 0.00 C ATOM 351 O CYS A 23 4.122 2.889 -0.776 1.00 0.00 O ATOM 352 CB CYS A 23 4.932 1.012 1.847 1.00 0.00 C ATOM 353 SG CYS A 23 4.564 1.454 3.577 1.00 0.00 S ATOM 0 H CYS A 23 4.644 -0.378 -0.165 1.00 0.00 H new ATOM 0 HA CYS A 23 2.824 1.015 1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.255 -0.028 1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.768 1.618 1.498 1.00 0.00 H new ATOM 0 HG CYS A 23 3.331 1.855 3.669 1.00 0.00 H new ATOM 358 N VAL A 24 3.280 3.557 1.201 1.00 0.00 N ATOM 359 CA VAL A 24 3.211 4.963 0.820 1.00 0.00 C ATOM 360 C VAL A 24 4.236 5.791 1.587 1.00 0.00 C ATOM 361 O VAL A 24 4.092 7.005 1.724 1.00 0.00 O ATOM 362 CB VAL A 24 1.807 5.545 1.071 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.591 5.799 2.554 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.609 6.822 0.268 1.00 0.00 C ATOM 0 H VAL A 24 2.955 3.360 2.147 1.00 0.00 H new ATOM 0 HA VAL A 24 3.432 5.013 -0.246 1.00 0.00 H new ATOM 0 HB VAL A 24 1.066 4.817 0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.594 6.210 2.711 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.688 4.861 3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.337 6.508 2.914 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.612 7.220 0.457 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.356 7.558 0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.717 6.604 -0.795 1.00 0.00 H new ATOM 374 N ALA A 25 5.272 5.125 2.086 1.00 0.00 N ATOM 375 CA ALA A 25 6.324 5.799 2.838 1.00 0.00 C ATOM 376 C ALA A 25 7.696 5.227 2.497 1.00 0.00 C ATOM 377 O ALA A 25 8.652 5.971 2.276 1.00 0.00 O ATOM 378 CB ALA A 25 6.059 5.686 4.332 1.00 0.00 C ATOM 0 H ALA A 25 5.406 4.119 1.983 1.00 0.00 H new ATOM 0 HA ALA A 25 6.319 6.852 2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.852 6.193 4.882 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.101 6.149 4.568 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.034 4.635 4.619 1.00 0.00 H new ATOM 384 N CYS A 26 7.786 3.903 2.458 1.00 0.00 N ATOM 385 CA CYS A 26 9.041 3.229 2.144 1.00 0.00 C ATOM 386 C CYS A 26 8.983 2.586 0.762 1.00 0.00 C ATOM 387 O CYS A 26 10.008 2.193 0.207 1.00 0.00 O ATOM 388 CB CYS A 26 9.352 2.168 3.201 1.00 0.00 C ATOM 389 SG CYS A 26 8.363 0.645 3.038 1.00 0.00 S ATOM 0 H CYS A 26 7.004 3.274 2.640 1.00 0.00 H new ATOM 0 HA CYS A 26 9.835 3.975 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.409 1.910 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.183 2.595 4.190 1.00 0.00 H new ATOM 0 HG CYS A 26 7.129 0.892 3.364 1.00 0.00 H new ATOM 394 N GLU A 27 7.778 2.484 0.212 1.00 0.00 N ATOM 395 CA GLU A 27 7.586 1.889 -1.105 1.00 0.00 C ATOM 396 C GLU A 27 7.794 0.378 -1.054 1.00 0.00 C ATOM 397 O GLU A 27 8.437 -0.202 -1.930 1.00 0.00 O ATOM 398 CB GLU A 27 8.551 2.513 -2.116 1.00 0.00 C ATOM 399 CG GLU A 27 8.773 4.002 -1.906 1.00 0.00 C ATOM 400 CD GLU A 27 9.217 4.709 -3.171 1.00 0.00 C ATOM 401 OE1 GLU A 27 8.680 4.388 -4.251 1.00 0.00 O ATOM 402 OE2 GLU A 27 10.102 5.586 -3.080 1.00 0.00 O ATOM 0 H GLU A 27 6.919 2.806 0.658 1.00 0.00 H new ATOM 0 HA GLU A 27 6.562 2.088 -1.420 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.510 1.999 -2.055 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.165 2.350 -3.122 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.850 4.456 -1.545 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.524 4.148 -1.130 1.00 0.00 H new ATOM 409 N THR A 28 7.246 -0.254 -0.022 1.00 0.00 N ATOM 410 CA THR A 28 7.372 -1.697 0.146 1.00 0.00 C ATOM 411 C THR A 28 6.435 -2.443 -0.795 1.00 0.00 C ATOM 412 O THR A 28 5.325 -1.998 -1.089 1.00 0.00 O ATOM 413 CB THR A 28 7.071 -2.122 1.595 1.00 0.00 C ATOM 414 OG1 THR A 28 8.233 -2.720 2.182 1.00 0.00 O ATOM 415 CG2 THR A 28 5.912 -3.106 1.641 1.00 0.00 C ATOM 0 H THR A 28 6.710 0.210 0.711 1.00 0.00 H new ATOM 0 HA THR A 28 8.404 -1.954 -0.093 1.00 0.00 H new ATOM 0 HB THR A 28 6.795 -1.232 2.161 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.739 -2.039 2.672 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.718 -3.392 2.675 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.021 -2.639 1.220 1.00 0.00 H new ATOM 0 HG23 THR A 28 6.165 -3.993 1.061 1.00 0.00 H new ATOM 423 N PRO A 29 6.889 -3.608 -1.283 1.00 0.00 N ATOM 424 CA PRO A 29 6.105 -4.443 -2.198 1.00 0.00 C ATOM 425 C PRO A 29 4.904 -5.085 -1.513 1.00 0.00 C ATOM 426 O PRO A 29 5.057 -5.925 -0.626 1.00 0.00 O ATOM 427 CB PRO A 29 7.103 -5.514 -2.644 1.00 0.00 C ATOM 428 CG PRO A 29 8.095 -5.593 -1.535 1.00 0.00 C ATOM 429 CD PRO A 29 8.202 -4.200 -0.977 1.00 0.00 C ATOM 0 HA PRO A 29 5.685 -3.863 -3.020 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.610 -6.473 -2.803 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.582 -5.242 -3.585 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.769 -6.297 -0.769 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.061 -5.943 -1.899 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.398 -4.211 0.095 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.013 -3.641 -1.444 1.00 0.00 H new