USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 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 7 CYS SG : rot 180:sc= -2.56 USER MOD Set 1.2: A 10 CYS SG : rot -160:sc= -3.43 USER MOD Set 1.3: A 14 ASN : amide:sc= -4.64! C(o=-9.9!,f=-20!) USER MOD Set 1.4: A 21 CYS SG : rot 180:sc= 0.21 USER MOD Set 1.5: A 24 CYS SG : rot 43:sc= 0.559 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 145:sc= 0.101! USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 5 -3.662 -4.415 4.864 1.00 0.00 N ATOM 52 CA TRP A 5 -2.289 -4.735 5.352 1.00 0.00 C ATOM 53 C TRP A 5 -1.509 -3.448 5.659 1.00 0.00 C ATOM 54 O TRP A 5 -1.793 -2.393 5.128 1.00 0.00 O ATOM 55 CB TRP A 5 -1.645 -5.502 4.198 1.00 0.00 C ATOM 56 CG TRP A 5 -1.436 -4.577 3.042 1.00 0.00 C ATOM 57 CD1 TRP A 5 -2.354 -4.311 2.086 1.00 0.00 C ATOM 58 CD2 TRP A 5 -0.259 -3.791 2.701 1.00 0.00 C ATOM 59 NE1 TRP A 5 -1.813 -3.415 1.185 1.00 0.00 N ATOM 60 CE2 TRP A 5 -0.532 -3.066 1.519 1.00 0.00 C ATOM 61 CE3 TRP A 5 1.004 -3.636 3.289 1.00 0.00 C ATOM 62 CZ2 TRP A 5 0.406 -2.219 0.942 1.00 0.00 C ATOM 63 CZ3 TRP A 5 1.951 -2.780 2.709 1.00 0.00 C ATOM 64 CH2 TRP A 5 1.651 -2.075 1.538 1.00 0.00 C ATOM 0 HA TRP A 5 -2.298 -5.312 6.277 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.692 -5.926 4.515 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.282 -6.335 3.901 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.348 -4.731 2.035 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.308 -3.056 0.369 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.248 -4.177 4.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.169 -1.678 0.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.921 -2.664 3.170 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.388 -1.419 1.098 1.00 0.00 H new ATOM 75 N ASP A 6 -0.523 -3.535 6.513 1.00 0.00 N ATOM 76 CA ASP A 6 0.282 -2.326 6.859 1.00 0.00 C ATOM 77 C ASP A 6 1.777 -2.663 6.848 1.00 0.00 C ATOM 78 O ASP A 6 2.170 -3.787 7.087 1.00 0.00 O ATOM 79 CB ASP A 6 -0.171 -1.934 8.267 1.00 0.00 C ATOM 80 CG ASP A 6 0.086 -3.089 9.234 1.00 0.00 C ATOM 81 OD1 ASP A 6 0.429 -4.161 8.768 1.00 0.00 O ATOM 82 OD2 ASP A 6 -0.062 -2.878 10.427 1.00 0.00 O ATOM 0 H ASP A 6 -0.240 -4.393 6.987 1.00 0.00 H new ATOM 0 HA ASP A 6 0.135 -1.516 6.145 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.366 -1.045 8.597 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.231 -1.682 8.261 1.00 0.00 H new ATOM 87 N CYS A 7 2.611 -1.696 6.570 1.00 0.00 N ATOM 88 CA CYS A 7 4.079 -1.961 6.538 1.00 0.00 C ATOM 89 C CYS A 7 4.669 -1.869 7.951 1.00 0.00 C ATOM 90 O CYS A 7 4.811 -0.798 8.507 1.00 0.00 O ATOM 91 CB CYS A 7 4.649 -0.859 5.643 1.00 0.00 C ATOM 92 SG CYS A 7 6.345 -1.271 5.172 1.00 0.00 S ATOM 0 H CYS A 7 2.339 -0.735 6.364 1.00 0.00 H new ATOM 0 HA CYS A 7 4.315 -2.958 6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.032 -0.745 4.752 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.629 0.096 6.168 1.00 0.00 H new ATOM 0 HG CYS A 7 6.824 -0.333 4.410 1.00 0.00 H new ATOM 97 N ASP A 8 5.017 -2.986 8.532 1.00 0.00 N ATOM 98 CA ASP A 8 5.603 -2.963 9.913 1.00 0.00 C ATOM 99 C ASP A 8 7.029 -2.400 9.876 1.00 0.00 C ATOM 100 O ASP A 8 7.569 -1.987 10.883 1.00 0.00 O ATOM 101 CB ASP A 8 5.626 -4.421 10.394 1.00 0.00 C ATOM 102 CG ASP A 8 4.246 -5.048 10.192 1.00 0.00 C ATOM 103 OD1 ASP A 8 3.265 -4.367 10.443 1.00 0.00 O ATOM 104 OD2 ASP A 8 4.193 -6.200 9.792 1.00 0.00 O ATOM 0 H ASP A 8 4.923 -3.912 8.116 1.00 0.00 H new ATOM 0 HA ASP A 8 5.017 -2.331 10.580 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.378 -4.985 9.842 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.906 -4.463 11.447 1.00 0.00 H new ATOM 109 N THR A 9 7.644 -2.390 8.726 1.00 0.00 N ATOM 110 CA THR A 9 9.035 -1.868 8.625 1.00 0.00 C ATOM 111 C THR A 9 9.091 -0.396 9.041 1.00 0.00 C ATOM 112 O THR A 9 9.967 0.018 9.775 1.00 0.00 O ATOM 113 CB THR A 9 9.399 -2.010 7.147 1.00 0.00 C ATOM 114 OG1 THR A 9 9.346 -3.382 6.778 1.00 0.00 O ATOM 115 CG2 THR A 9 10.809 -1.467 6.917 1.00 0.00 C ATOM 0 H THR A 9 7.242 -2.722 7.849 1.00 0.00 H new ATOM 0 HA THR A 9 9.721 -2.407 9.278 1.00 0.00 H new ATOM 0 HB THR A 9 8.692 -1.445 6.539 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.577 -3.475 5.830 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.070 -1.567 5.864 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.845 -0.415 7.201 1.00 0.00 H new ATOM 0 HG23 THR A 9 11.519 -2.030 7.522 1.00 0.00 H new ATOM 123 N CYS A 10 8.170 0.401 8.574 1.00 0.00 N ATOM 124 CA CYS A 10 8.180 1.848 8.940 1.00 0.00 C ATOM 125 C CYS A 10 6.865 2.246 9.622 1.00 0.00 C ATOM 126 O CYS A 10 6.429 3.378 9.545 1.00 0.00 O ATOM 127 CB CYS A 10 8.370 2.587 7.615 1.00 0.00 C ATOM 128 SG CYS A 10 6.817 2.582 6.691 1.00 0.00 S ATOM 0 H CYS A 10 7.411 0.115 7.955 1.00 0.00 H new ATOM 0 HA CYS A 10 8.969 2.090 9.652 1.00 0.00 H new ATOM 0 HB2 CYS A 10 8.691 3.612 7.801 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.155 2.109 7.029 1.00 0.00 H new ATOM 0 HG CYS A 10 7.059 2.815 5.435 1.00 0.00 H new ATOM 133 N LEU A 11 6.247 1.322 10.305 1.00 0.00 N ATOM 134 CA LEU A 11 4.969 1.621 11.023 1.00 0.00 C ATOM 135 C LEU A 11 4.008 2.442 10.149 1.00 0.00 C ATOM 136 O LEU A 11 3.540 3.493 10.541 1.00 0.00 O ATOM 137 CB LEU A 11 5.394 2.425 12.257 1.00 0.00 C ATOM 138 CG LEU A 11 4.194 2.631 13.187 1.00 0.00 C ATOM 139 CD1 LEU A 11 3.673 1.273 13.659 1.00 0.00 C ATOM 140 CD2 LEU A 11 4.630 3.454 14.401 1.00 0.00 C ATOM 0 H LEU A 11 6.575 0.361 10.399 1.00 0.00 H new ATOM 0 HA LEU A 11 4.431 0.709 11.282 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.189 1.901 12.787 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.797 3.390 11.951 1.00 0.00 H new ATOM 0 HG LEU A 11 3.405 3.157 12.650 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.819 1.421 14.321 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.366 0.681 12.797 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.462 0.747 14.197 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.778 3.602 15.065 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.419 2.924 14.935 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.004 4.422 14.069 1.00 0.00 H new ATOM 152 N VAL A 12 3.690 1.960 8.981 1.00 0.00 N ATOM 153 CA VAL A 12 2.735 2.696 8.099 1.00 0.00 C ATOM 154 C VAL A 12 1.634 1.747 7.621 1.00 0.00 C ATOM 155 O VAL A 12 1.900 0.638 7.204 1.00 0.00 O ATOM 156 CB VAL A 12 3.560 3.210 6.920 1.00 0.00 C ATOM 157 CG1 VAL A 12 2.618 3.651 5.799 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.390 4.413 7.372 1.00 0.00 C ATOM 0 H VAL A 12 4.049 1.087 8.596 1.00 0.00 H new ATOM 0 HA VAL A 12 2.248 3.519 8.622 1.00 0.00 H new ATOM 0 HB VAL A 12 4.218 2.418 6.562 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.203 4.018 4.956 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.012 2.804 5.478 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.967 4.446 6.163 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.980 4.783 6.534 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.725 5.202 7.724 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.056 4.112 8.180 1.00 0.00 H new ATOM 168 N GLN A 13 0.401 2.166 7.683 1.00 0.00 N ATOM 169 CA GLN A 13 -0.702 1.270 7.235 1.00 0.00 C ATOM 170 C GLN A 13 -1.161 1.645 5.828 1.00 0.00 C ATOM 171 O GLN A 13 -1.407 2.796 5.527 1.00 0.00 O ATOM 172 CB GLN A 13 -1.836 1.485 8.239 1.00 0.00 C ATOM 173 CG GLN A 13 -1.416 0.942 9.604 1.00 0.00 C ATOM 174 CD GLN A 13 -2.545 1.164 10.611 1.00 0.00 C ATOM 175 OE1 GLN A 13 -3.610 1.626 10.255 1.00 0.00 O ATOM 176 NE2 GLN A 13 -2.353 0.851 11.864 1.00 0.00 N ATOM 0 H GLN A 13 0.110 3.083 8.022 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.384 0.228 7.198 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.073 2.546 8.315 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.740 0.980 7.897 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.185 -0.121 9.529 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.509 1.442 9.943 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.458 0.463 12.161 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.098 0.994 12.545 1.00 0.00 H new ATOM 185 N ASN A 14 -1.294 0.673 4.968 1.00 0.00 N ATOM 186 CA ASN A 14 -1.758 0.968 3.581 1.00 0.00 C ATOM 187 C ASN A 14 -3.082 0.249 3.324 1.00 0.00 C ATOM 188 O ASN A 14 -3.186 -0.952 3.473 1.00 0.00 O ATOM 189 CB ASN A 14 -0.667 0.439 2.637 1.00 0.00 C ATOM 190 CG ASN A 14 0.688 1.048 3.009 1.00 0.00 C ATOM 191 OD1 ASN A 14 0.818 1.694 4.029 1.00 0.00 O ATOM 192 ND2 ASN A 14 1.709 0.875 2.211 1.00 0.00 N ATOM 0 H ASN A 14 -1.103 -0.310 5.164 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.921 2.035 3.426 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.616 -0.648 2.700 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.916 0.687 1.605 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.614 1.283 2.445 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.600 0.332 1.354 1.00 0.00 H new ATOM 199 N LYS A 15 -4.097 0.972 2.942 1.00 0.00 N ATOM 200 CA LYS A 15 -5.412 0.321 2.681 1.00 0.00 C ATOM 201 C LYS A 15 -5.316 -0.574 1.443 1.00 0.00 C ATOM 202 O LYS A 15 -4.334 -0.545 0.729 1.00 0.00 O ATOM 203 CB LYS A 15 -6.387 1.476 2.438 1.00 0.00 C ATOM 204 CG LYS A 15 -7.013 1.911 3.768 1.00 0.00 C ATOM 205 CD LYS A 15 -8.270 2.743 3.496 1.00 0.00 C ATOM 206 CE LYS A 15 -9.286 2.522 4.621 1.00 0.00 C ATOM 207 NZ LYS A 15 -10.486 3.308 4.219 1.00 0.00 N ATOM 0 H LYS A 15 -4.074 1.982 2.799 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.734 -0.312 3.508 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.865 2.315 1.979 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.167 1.166 1.742 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.266 1.036 4.366 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.296 2.495 4.345 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.011 3.800 3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.706 2.460 2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.526 1.465 4.733 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.894 2.863 5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.226 3.205 4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.229 4.311 4.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.842 2.957 3.307 1.00 0.00 H new ATOM 221 N PRO A 16 -6.350 -1.340 1.230 1.00 0.00 N ATOM 222 CA PRO A 16 -6.397 -2.255 0.063 1.00 0.00 C ATOM 223 C PRO A 16 -6.161 -1.470 -1.227 1.00 0.00 C ATOM 224 O PRO A 16 -5.597 -1.971 -2.179 1.00 0.00 O ATOM 225 CB PRO A 16 -7.817 -2.812 0.095 1.00 0.00 C ATOM 226 CG PRO A 16 -8.276 -2.632 1.505 1.00 0.00 C ATOM 227 CD PRO A 16 -7.560 -1.427 2.051 1.00 0.00 C ATOM 0 HA PRO A 16 -5.637 -3.036 0.100 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.465 -2.279 -0.601 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.834 -3.863 -0.194 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.356 -2.489 1.544 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.050 -3.517 2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.168 -0.527 1.964 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.319 -1.549 3.107 1.00 0.00 H new ATOM 235 N GLU A 17 -6.596 -0.242 -1.263 1.00 0.00 N ATOM 236 CA GLU A 17 -6.405 0.583 -2.489 1.00 0.00 C ATOM 237 C GLU A 17 -4.911 0.812 -2.733 1.00 0.00 C ATOM 238 O GLU A 17 -4.454 0.876 -3.857 1.00 0.00 O ATOM 239 CB GLU A 17 -7.113 1.906 -2.186 1.00 0.00 C ATOM 240 CG GLU A 17 -8.622 1.668 -2.077 1.00 0.00 C ATOM 241 CD GLU A 17 -9.315 2.978 -1.694 1.00 0.00 C ATOM 242 OE1 GLU A 17 -8.622 3.972 -1.555 1.00 0.00 O ATOM 243 OE2 GLU A 17 -10.526 2.963 -1.546 1.00 0.00 O ATOM 0 H GLU A 17 -7.076 0.227 -0.495 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.805 0.105 -3.383 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.733 2.329 -1.256 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.905 2.630 -2.974 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.013 1.300 -3.026 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.828 0.902 -1.329 1.00 0.00 H new ATOM 250 N ALA A 18 -4.150 0.933 -1.683 1.00 0.00 N ATOM 251 CA ALA A 18 -2.685 1.156 -1.837 1.00 0.00 C ATOM 252 C ALA A 18 -2.075 0.099 -2.769 1.00 0.00 C ATOM 253 O ALA A 18 -2.760 -0.767 -3.275 1.00 0.00 O ATOM 254 CB ALA A 18 -2.123 1.017 -0.424 1.00 0.00 C ATOM 0 H ALA A 18 -4.481 0.887 -0.719 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.457 2.127 -2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.044 1.167 -0.445 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.581 1.764 0.225 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.343 0.020 -0.041 1.00 0.00 H new ATOM 260 N VAL A 19 -0.788 0.162 -2.989 1.00 0.00 N ATOM 261 CA VAL A 19 -0.120 -0.835 -3.876 1.00 0.00 C ATOM 262 C VAL A 19 1.348 -0.923 -3.477 1.00 0.00 C ATOM 263 O VAL A 19 1.903 -1.991 -3.312 1.00 0.00 O ATOM 264 CB VAL A 19 -0.262 -0.284 -5.297 1.00 0.00 C ATOM 265 CG1 VAL A 19 0.571 -1.133 -6.261 1.00 0.00 C ATOM 266 CG2 VAL A 19 -1.730 -0.330 -5.724 1.00 0.00 C ATOM 0 H VAL A 19 -0.167 0.866 -2.590 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.555 -1.832 -3.802 1.00 0.00 H new ATOM 0 HB VAL A 19 0.091 0.747 -5.318 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.469 -0.740 -7.273 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.619 -1.100 -5.962 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.219 -2.164 -6.235 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.827 0.063 -6.736 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.084 -1.361 -5.700 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.327 0.275 -5.041 1.00 0.00 H new ATOM 276 N LYS A 20 1.964 0.210 -3.288 1.00 0.00 N ATOM 277 CA LYS A 20 3.387 0.232 -2.860 1.00 0.00 C ATOM 278 C LYS A 20 3.574 1.341 -1.819 1.00 0.00 C ATOM 279 O LYS A 20 3.337 2.504 -2.078 1.00 0.00 O ATOM 280 CB LYS A 20 4.214 0.509 -4.120 1.00 0.00 C ATOM 281 CG LYS A 20 4.063 -0.656 -5.103 1.00 0.00 C ATOM 282 CD LYS A 20 4.903 -0.389 -6.357 1.00 0.00 C ATOM 283 CE LYS A 20 4.730 -1.549 -7.342 1.00 0.00 C ATOM 284 NZ LYS A 20 5.564 -1.184 -8.523 1.00 0.00 N ATOM 0 H LYS A 20 1.538 1.128 -3.413 1.00 0.00 H new ATOM 0 HA LYS A 20 3.700 -0.708 -2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.883 1.437 -4.587 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.263 0.641 -3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.382 -1.585 -4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.015 -0.780 -5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.594 0.547 -6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.954 -0.280 -6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.059 -2.491 -6.903 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.684 -1.676 -7.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.495 -1.933 -9.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.224 -0.287 -8.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.556 -1.077 -8.228 1.00 0.00 H new ATOM 298 N CYS A 21 3.974 0.972 -0.638 1.00 0.00 N ATOM 299 CA CYS A 21 4.160 1.972 0.461 1.00 0.00 C ATOM 300 C CYS A 21 4.916 3.214 -0.034 1.00 0.00 C ATOM 301 O CYS A 21 5.949 3.120 -0.666 1.00 0.00 O ATOM 302 CB CYS A 21 4.983 1.232 1.520 1.00 0.00 C ATOM 303 SG CYS A 21 4.938 2.145 3.081 1.00 0.00 S ATOM 0 H CYS A 21 4.184 0.008 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 21 3.206 2.333 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.587 0.227 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.013 1.123 1.182 1.00 0.00 H new ATOM 0 HG CYS A 21 5.636 1.510 3.975 1.00 0.00 H new ATOM 308 N VAL A 22 4.390 4.380 0.244 1.00 0.00 N ATOM 309 CA VAL A 22 5.050 5.644 -0.210 1.00 0.00 C ATOM 310 C VAL A 22 6.427 5.827 0.438 1.00 0.00 C ATOM 311 O VAL A 22 7.392 6.154 -0.224 1.00 0.00 O ATOM 312 CB VAL A 22 4.107 6.759 0.239 1.00 0.00 C ATOM 313 CG1 VAL A 22 4.797 8.114 0.063 1.00 0.00 C ATOM 314 CG2 VAL A 22 2.833 6.723 -0.607 1.00 0.00 C ATOM 0 H VAL A 22 3.526 4.512 0.769 1.00 0.00 H new ATOM 0 HA VAL A 22 5.219 5.639 -1.287 1.00 0.00 H new ATOM 0 HB VAL A 22 3.850 6.615 1.289 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.124 8.909 0.383 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.704 8.141 0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.055 8.258 -0.986 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.161 7.519 -0.286 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.089 6.866 -1.657 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.340 5.759 -0.482 1.00 0.00 H new ATOM 324 N ALA A 23 6.532 5.629 1.725 1.00 0.00 N ATOM 325 CA ALA A 23 7.857 5.808 2.393 1.00 0.00 C ATOM 326 C ALA A 23 8.857 4.817 1.805 1.00 0.00 C ATOM 327 O ALA A 23 10.001 5.136 1.545 1.00 0.00 O ATOM 328 CB ALA A 23 7.604 5.499 3.868 1.00 0.00 C ATOM 0 H ALA A 23 5.766 5.353 2.339 1.00 0.00 H new ATOM 0 HA ALA A 23 8.266 6.809 2.256 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.533 5.609 4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.859 6.190 4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.239 4.477 3.968 1.00 0.00 H new ATOM 334 N CYS A 24 8.414 3.620 1.587 1.00 0.00 N ATOM 335 CA CYS A 24 9.288 2.570 1.005 1.00 0.00 C ATOM 336 C CYS A 24 8.416 1.515 0.306 1.00 0.00 C ATOM 337 O CYS A 24 8.047 0.511 0.876 1.00 0.00 O ATOM 338 CB CYS A 24 10.082 2.010 2.197 1.00 0.00 C ATOM 339 SG CYS A 24 8.973 1.215 3.389 1.00 0.00 S ATOM 0 H CYS A 24 7.462 3.315 1.791 1.00 0.00 H new ATOM 0 HA CYS A 24 9.974 2.938 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.820 1.290 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.631 2.815 2.685 1.00 0.00 H new ATOM 0 HG CYS A 24 8.098 0.493 2.753 1.00 0.00 H new ATOM 344 N GLU A 25 8.067 1.779 -0.935 1.00 0.00 N ATOM 345 CA GLU A 25 7.189 0.854 -1.726 1.00 0.00 C ATOM 346 C GLU A 25 7.369 -0.610 -1.331 1.00 0.00 C ATOM 347 O GLU A 25 8.210 -1.312 -1.856 1.00 0.00 O ATOM 348 CB GLU A 25 7.609 1.054 -3.182 1.00 0.00 C ATOM 349 CG GLU A 25 7.165 2.433 -3.664 1.00 0.00 C ATOM 350 CD GLU A 25 7.651 2.646 -5.099 1.00 0.00 C ATOM 351 OE1 GLU A 25 8.247 1.729 -5.643 1.00 0.00 O ATOM 352 OE2 GLU A 25 7.420 3.718 -5.629 1.00 0.00 O ATOM 0 H GLU A 25 8.361 2.614 -1.442 1.00 0.00 H new ATOM 0 HA GLU A 25 6.138 1.081 -1.547 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.691 0.957 -3.275 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.165 0.280 -3.808 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.079 2.514 -3.619 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.570 3.207 -3.012 1.00 0.00 H new ATOM 359 N THR A 26 6.566 -1.075 -0.419 1.00 0.00 N ATOM 360 CA THR A 26 6.661 -2.498 0.005 1.00 0.00 C ATOM 361 C THR A 26 6.632 -3.412 -1.224 1.00 0.00 C ATOM 362 O THR A 26 6.162 -3.021 -2.275 1.00 0.00 O ATOM 363 CB THR A 26 5.427 -2.724 0.873 1.00 0.00 C ATOM 364 OG1 THR A 26 4.439 -1.759 0.538 1.00 0.00 O ATOM 365 CG2 THR A 26 5.806 -2.577 2.345 1.00 0.00 C ATOM 0 H THR A 26 5.845 -0.530 0.053 1.00 0.00 H new ATOM 0 HA THR A 26 7.584 -2.717 0.542 1.00 0.00 H new ATOM 0 HB THR A 26 5.034 -3.726 0.700 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.549 -2.164 0.609 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.925 -2.738 2.966 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.569 -3.313 2.600 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.196 -1.575 2.522 1.00 0.00 H new