USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 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 14 CYS SG : rot 128:sc= -0.935! USER MOD Set 1.2: A 17 CYS SG : rot -37:sc= -6.87! USER MOD Set 1.3: A 21 ASN : amide:sc= -2.84! K(o=-12!,f=-10) USER MOD Set 1.4: A 28 CYS SG : rot -150:sc= 0.794 USER MOD Set 1.5: A 31 CYS SG : rot -127:sc= -1.91 USER MOD Single : A 11 SER OG : rot 30:sc= 0.0143 USER MOD Single : A 20 GLN : amide:sc= -0.0714 X(o=-0.071,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -4.13! USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 0.426 (180deg=0.388) USER MOD Single : A 33 SER OG : rot -140:sc= -0.115 USER MOD Single : A 35 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0801) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.584 4.424 12.014 1.00 0.00 N ATOM 103 CA SER A 11 1.506 3.295 12.008 1.00 0.00 C ATOM 104 C SER A 11 0.749 1.976 11.889 1.00 0.00 C ATOM 105 O SER A 11 -0.235 1.747 12.593 1.00 0.00 O ATOM 106 CB SER A 11 2.356 3.295 13.281 1.00 0.00 C ATOM 107 OG SER A 11 3.197 4.434 13.332 1.00 0.00 O ATOM 0 HA SER A 11 2.161 3.398 11.143 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.706 3.279 14.156 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.962 2.390 13.318 1.00 0.00 H new ATOM 0 HG SER A 11 2.765 5.181 12.867 1.00 0.00 H new ATOM 113 N TRP A 12 1.214 1.112 10.993 1.00 0.00 N ATOM 114 CA TRP A 12 0.580 -0.184 10.781 1.00 0.00 C ATOM 115 C TRP A 12 1.440 -1.309 11.347 1.00 0.00 C ATOM 116 O TRP A 12 2.585 -1.495 10.934 1.00 0.00 O ATOM 117 CB TRP A 12 0.332 -0.416 9.290 1.00 0.00 C ATOM 118 CG TRP A 12 1.582 -0.361 8.464 1.00 0.00 C ATOM 119 CD1 TRP A 12 2.240 0.760 8.046 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.323 -1.476 7.956 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.345 0.410 7.308 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.419 -0.956 7.239 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.169 -2.862 8.039 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.352 -1.776 6.609 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.096 -3.674 7.413 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.176 -3.129 6.707 1.00 0.00 C ATOM 0 H TRP A 12 2.027 1.286 10.402 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.376 -0.183 11.305 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.142 -1.388 9.155 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.370 0.334 8.925 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.936 1.773 8.264 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.003 1.062 6.881 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.340 -3.291 8.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.185 -1.359 6.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.986 -4.747 7.469 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.884 -3.790 6.230 1.00 0.00 H new ATOM 137 N ASP A 13 0.882 -2.056 12.292 1.00 0.00 N ATOM 138 CA ASP A 13 1.598 -3.165 12.914 1.00 0.00 C ATOM 139 C ASP A 13 1.570 -4.400 12.019 1.00 0.00 C ATOM 140 O ASP A 13 0.537 -5.056 11.881 1.00 0.00 O ATOM 141 CB ASP A 13 0.988 -3.493 14.277 1.00 0.00 C ATOM 142 CG ASP A 13 -0.528 -3.499 14.247 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.124 -2.402 14.236 1.00 0.00 O ATOM 144 OD2 ASP A 13 -1.118 -4.599 14.236 1.00 0.00 O ATOM 0 H ASP A 13 -0.064 -1.915 12.645 1.00 0.00 H new ATOM 0 HA ASP A 13 2.636 -2.863 13.053 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.346 -4.468 14.607 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.331 -2.763 15.010 1.00 0.00 H new ATOM 149 N CYS A 14 2.710 -4.710 11.411 1.00 0.00 N ATOM 150 CA CYS A 14 2.817 -5.865 10.528 1.00 0.00 C ATOM 151 C CYS A 14 2.365 -7.137 11.239 1.00 0.00 C ATOM 152 O CYS A 14 2.327 -7.193 12.468 1.00 0.00 O ATOM 153 CB CYS A 14 4.257 -6.026 10.037 1.00 0.00 C ATOM 154 SG CYS A 14 4.575 -7.595 9.168 1.00 0.00 S ATOM 0 H CYS A 14 3.573 -4.177 11.514 1.00 0.00 H new ATOM 0 HA CYS A 14 2.165 -5.698 9.671 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.497 -5.198 9.370 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.931 -5.953 10.891 1.00 0.00 H new ATOM 0 HG CYS A 14 5.129 -7.349 8.018 1.00 0.00 H new ATOM 159 N GLU A 15 2.024 -8.157 10.457 1.00 0.00 N ATOM 160 CA GLU A 15 1.574 -9.428 11.012 1.00 0.00 C ATOM 161 C GLU A 15 2.578 -10.538 10.712 1.00 0.00 C ATOM 162 O GLU A 15 2.763 -11.456 11.513 1.00 0.00 O ATOM 163 CB GLU A 15 0.202 -9.800 10.447 1.00 0.00 C ATOM 164 CG GLU A 15 -0.892 -8.806 10.801 1.00 0.00 C ATOM 165 CD GLU A 15 -1.438 -9.013 12.200 1.00 0.00 C ATOM 166 OE1 GLU A 15 -0.845 -8.470 13.156 1.00 0.00 O ATOM 167 OE2 GLU A 15 -2.459 -9.718 12.339 1.00 0.00 O ATOM 0 H GLU A 15 2.051 -8.128 9.438 1.00 0.00 H new ATOM 0 HA GLU A 15 1.495 -9.315 12.093 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.274 -9.877 9.362 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.080 -10.785 10.819 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.499 -7.793 10.715 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.705 -8.895 10.081 1.00 0.00 H new ATOM 174 N LEU A 16 3.222 -10.447 9.554 1.00 0.00 N ATOM 175 CA LEU A 16 4.207 -11.444 9.147 1.00 0.00 C ATOM 176 C LEU A 16 5.279 -11.619 10.218 1.00 0.00 C ATOM 177 O LEU A 16 5.477 -12.717 10.739 1.00 0.00 O ATOM 178 CB LEU A 16 4.855 -11.037 7.822 1.00 0.00 C ATOM 179 CG LEU A 16 4.151 -11.521 6.554 1.00 0.00 C ATOM 180 CD1 LEU A 16 4.114 -13.041 6.512 1.00 0.00 C ATOM 181 CD2 LEU A 16 2.743 -10.949 6.474 1.00 0.00 C ATOM 0 H LEU A 16 3.080 -9.694 8.881 1.00 0.00 H new ATOM 0 HA LEU A 16 3.692 -12.396 9.016 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.914 -9.949 7.788 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.878 -11.412 7.811 1.00 0.00 H new ATOM 0 HG LEU A 16 4.715 -11.167 5.691 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.609 -13.368 5.603 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.132 -13.430 6.522 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.574 -13.416 7.381 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.257 -11.304 5.565 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.169 -11.272 7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.793 -9.860 6.457 1.00 0.00 H new ATOM 193 N CYS A 17 5.967 -10.530 10.543 1.00 0.00 N ATOM 194 CA CYS A 17 7.018 -10.562 11.553 1.00 0.00 C ATOM 195 C CYS A 17 6.565 -9.861 12.831 1.00 0.00 C ATOM 196 O CYS A 17 7.289 -9.835 13.828 1.00 0.00 O ATOM 197 CB CYS A 17 8.289 -9.899 11.018 1.00 0.00 C ATOM 198 SG CYS A 17 8.094 -8.134 10.614 1.00 0.00 S ATOM 0 H CYS A 17 5.816 -9.614 10.121 1.00 0.00 H new ATOM 0 HA CYS A 17 7.231 -11.605 11.787 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.081 -10.006 11.759 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.615 -10.431 10.124 1.00 0.00 H new ATOM 0 HG CYS A 17 6.916 -7.934 10.101 1.00 0.00 H new ATOM 203 N LEU A 18 5.364 -9.294 12.795 1.00 0.00 N ATOM 204 CA LEU A 18 4.814 -8.593 13.950 1.00 0.00 C ATOM 205 C LEU A 18 5.682 -7.396 14.324 1.00 0.00 C ATOM 206 O LEU A 18 5.998 -7.186 15.496 1.00 0.00 O ATOM 207 CB LEU A 18 4.697 -9.545 15.141 1.00 0.00 C ATOM 208 CG LEU A 18 3.654 -10.656 15.012 1.00 0.00 C ATOM 209 CD1 LEU A 18 4.232 -11.846 14.262 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.155 -11.080 16.386 1.00 0.00 C ATOM 0 H LEU A 18 4.753 -9.306 11.979 1.00 0.00 H new ATOM 0 HA LEU A 18 3.821 -8.230 13.685 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.670 -10.006 15.309 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.465 -8.957 16.029 1.00 0.00 H new ATOM 0 HG LEU A 18 2.808 -10.270 14.443 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.476 -12.627 14.180 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.540 -11.533 13.264 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.095 -12.233 14.803 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.413 -11.871 16.276 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.992 -11.447 16.980 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.702 -10.225 16.888 1.00 0.00 H new ATOM 222 N VAL A 19 6.064 -6.611 13.321 1.00 0.00 N ATOM 223 CA VAL A 19 6.892 -5.432 13.546 1.00 0.00 C ATOM 224 C VAL A 19 6.161 -4.160 13.133 1.00 0.00 C ATOM 225 O VAL A 19 5.643 -4.063 12.021 1.00 0.00 O ATOM 226 CB VAL A 19 8.219 -5.523 12.769 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.033 -4.251 12.950 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.014 -6.742 13.213 1.00 0.00 C ATOM 0 H VAL A 19 5.813 -6.770 12.345 1.00 0.00 H new ATOM 0 HA VAL A 19 7.106 -5.394 14.614 1.00 0.00 H new ATOM 0 HB VAL A 19 7.992 -5.632 11.709 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.967 -4.334 12.394 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.464 -3.399 12.578 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.253 -4.107 14.008 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.948 -6.791 12.654 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.232 -6.666 14.278 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.432 -7.644 13.026 1.00 0.00 H new ATOM 238 N GLN A 20 6.123 -3.186 14.037 1.00 0.00 N ATOM 239 CA GLN A 20 5.455 -1.919 13.767 1.00 0.00 C ATOM 240 C GLN A 20 6.179 -1.145 12.671 1.00 0.00 C ATOM 241 O GLN A 20 7.373 -1.337 12.446 1.00 0.00 O ATOM 242 CB GLN A 20 5.382 -1.075 15.041 1.00 0.00 C ATOM 243 CG GLN A 20 4.264 -0.045 15.025 1.00 0.00 C ATOM 244 CD GLN A 20 4.528 1.118 15.961 1.00 0.00 C ATOM 245 OE1 GLN A 20 3.789 1.336 16.922 1.00 0.00 O ATOM 246 NE2 GLN A 20 5.587 1.871 15.687 1.00 0.00 N ATOM 0 H GLN A 20 6.547 -3.251 14.962 1.00 0.00 H new ATOM 0 HA GLN A 20 4.443 -2.136 13.425 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.244 -1.735 15.897 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.334 -0.564 15.183 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.137 0.332 14.010 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.327 -0.527 15.306 1.00 0.00 H new ATOM 0 HE21 GLN A 20 6.172 1.654 14.880 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.815 2.666 16.283 1.00 0.00 H new ATOM 255 N ASN A 21 5.447 -0.268 11.991 1.00 0.00 N ATOM 256 CA ASN A 21 6.020 0.536 10.917 1.00 0.00 C ATOM 257 C ASN A 21 5.288 1.868 10.785 1.00 0.00 C ATOM 258 O ASN A 21 4.265 2.094 11.431 1.00 0.00 O ATOM 259 CB ASN A 21 5.956 -0.227 9.592 1.00 0.00 C ATOM 260 CG ASN A 21 6.779 -1.501 9.618 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.965 -1.494 9.288 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.151 -2.603 10.012 1.00 0.00 N ATOM 0 H ASN A 21 4.457 -0.096 12.164 1.00 0.00 H new ATOM 0 HA ASN A 21 7.063 0.737 11.163 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.918 -0.473 9.367 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.313 0.416 8.788 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.653 -3.490 10.050 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.167 -2.562 10.277 1.00 0.00 H new ATOM 269 N LYS A 22 5.820 2.747 9.942 1.00 0.00 N ATOM 270 CA LYS A 22 5.218 4.057 9.723 1.00 0.00 C ATOM 271 C LYS A 22 4.186 4.001 8.601 1.00 0.00 C ATOM 272 O LYS A 22 4.395 3.338 7.586 1.00 0.00 O ATOM 273 CB LYS A 22 6.299 5.087 9.384 1.00 0.00 C ATOM 274 CG LYS A 22 7.286 4.610 8.333 1.00 0.00 C ATOM 275 CD LYS A 22 7.911 5.776 7.586 1.00 0.00 C ATOM 276 CE LYS A 22 8.685 5.304 6.365 1.00 0.00 C ATOM 277 NZ LYS A 22 9.417 6.421 5.706 1.00 0.00 N ATOM 0 H LYS A 22 6.667 2.576 9.399 1.00 0.00 H new ATOM 0 HA LYS A 22 4.714 4.356 10.642 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.820 6.001 9.032 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.844 5.342 10.293 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.069 4.020 8.809 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.778 3.954 7.626 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.131 6.472 7.277 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.579 6.321 8.253 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.393 4.530 6.661 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.997 4.850 5.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.932 6.058 4.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.739 7.148 5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.092 6.838 6.378 1.00 0.00 H new ATOM 291 N ALA A 23 3.073 4.701 8.792 1.00 0.00 N ATOM 292 CA ALA A 23 2.010 4.733 7.795 1.00 0.00 C ATOM 293 C ALA A 23 2.581 4.889 6.389 1.00 0.00 C ATOM 294 O ALA A 23 2.149 4.213 5.455 1.00 0.00 O ATOM 295 CB ALA A 23 1.035 5.861 8.099 1.00 0.00 C ATOM 0 H ALA A 23 2.884 5.254 9.628 1.00 0.00 H new ATOM 0 HA ALA A 23 1.476 3.784 7.839 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.247 5.873 7.347 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.594 5.706 9.084 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.565 6.814 8.085 1.00 0.00 H new ATOM 301 N ASP A 24 3.552 5.784 6.246 1.00 0.00 N ATOM 302 CA ASP A 24 4.182 6.028 4.954 1.00 0.00 C ATOM 303 C ASP A 24 4.800 4.748 4.400 1.00 0.00 C ATOM 304 O ASP A 24 4.610 4.411 3.231 1.00 0.00 O ATOM 305 CB ASP A 24 5.253 7.112 5.081 1.00 0.00 C ATOM 306 CG ASP A 24 4.780 8.300 5.896 1.00 0.00 C ATOM 307 OD1 ASP A 24 3.978 9.100 5.370 1.00 0.00 O ATOM 308 OD2 ASP A 24 5.212 8.430 7.061 1.00 0.00 O ATOM 0 H ASP A 24 3.920 6.352 7.009 1.00 0.00 H new ATOM 0 HA ASP A 24 3.412 6.368 4.261 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.143 6.687 5.546 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.544 7.450 4.086 1.00 0.00 H new ATOM 313 N SER A 25 5.540 4.039 5.247 1.00 0.00 N ATOM 314 CA SER A 25 6.190 2.799 4.840 1.00 0.00 C ATOM 315 C SER A 25 5.187 1.847 4.195 1.00 0.00 C ATOM 316 O SER A 25 4.350 1.252 4.874 1.00 0.00 O ATOM 317 CB SER A 25 6.847 2.124 6.046 1.00 0.00 C ATOM 318 OG SER A 25 8.095 2.724 6.348 1.00 0.00 O ATOM 0 H SER A 25 5.704 4.302 6.219 1.00 0.00 H new ATOM 0 HA SER A 25 6.958 3.043 4.106 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.187 2.195 6.911 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.990 1.063 5.840 1.00 0.00 H new ATOM 0 HG SER A 25 8.494 2.276 7.123 1.00 0.00 H new ATOM 324 N THR A 26 5.279 1.707 2.876 1.00 0.00 N ATOM 325 CA THR A 26 4.381 0.829 2.136 1.00 0.00 C ATOM 326 C THR A 26 4.754 -0.635 2.338 1.00 0.00 C ATOM 327 O THR A 26 3.918 -1.527 2.185 1.00 0.00 O ATOM 328 CB THR A 26 4.398 1.148 0.629 1.00 0.00 C ATOM 329 OG1 THR A 26 4.277 2.560 0.426 1.00 0.00 O ATOM 330 CG2 THR A 26 3.267 0.428 -0.089 1.00 0.00 C ATOM 0 H THR A 26 5.967 2.191 2.298 1.00 0.00 H new ATOM 0 HA THR A 26 3.378 1.003 2.525 1.00 0.00 H new ATOM 0 HB THR A 26 5.346 0.802 0.217 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.290 2.755 -0.534 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.299 0.668 -1.152 1.00 0.00 H new ATOM 0 HG22 THR A 26 3.379 -0.648 0.043 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.311 0.747 0.326 1.00 0.00 H new ATOM 338 N LYS A 27 6.014 -0.878 2.683 1.00 0.00 N ATOM 339 CA LYS A 27 6.498 -2.235 2.908 1.00 0.00 C ATOM 340 C LYS A 27 7.201 -2.345 4.258 1.00 0.00 C ATOM 341 O LYS A 27 7.692 -1.352 4.796 1.00 0.00 O ATOM 342 CB LYS A 27 7.455 -2.649 1.788 1.00 0.00 C ATOM 343 CG LYS A 27 8.700 -1.783 1.700 1.00 0.00 C ATOM 344 CD LYS A 27 9.779 -2.441 0.856 1.00 0.00 C ATOM 345 CE LYS A 27 11.004 -1.549 0.723 1.00 0.00 C ATOM 346 NZ LYS A 27 11.794 -1.501 1.984 1.00 0.00 N ATOM 0 H LYS A 27 6.719 -0.152 2.813 1.00 0.00 H new ATOM 0 HA LYS A 27 5.638 -2.905 2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.754 -3.686 1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.926 -2.608 0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.441 -0.815 1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.085 -1.595 2.702 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.066 -3.391 1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.382 -2.665 -0.134 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.634 -1.916 -0.087 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.691 -0.541 0.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.695 -1.011 1.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.256 -0.989 2.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.984 -2.470 2.312 1.00 0.00 H new ATOM 360 N CYS A 28 7.246 -3.557 4.799 1.00 0.00 N ATOM 361 CA CYS A 28 7.889 -3.798 6.085 1.00 0.00 C ATOM 362 C CYS A 28 9.407 -3.706 5.960 1.00 0.00 C ATOM 363 O CYS A 28 9.942 -3.537 4.863 1.00 0.00 O ATOM 364 CB CYS A 28 7.493 -5.172 6.628 1.00 0.00 C ATOM 365 SG CYS A 28 7.459 -5.271 8.447 1.00 0.00 S ATOM 0 H CYS A 28 6.844 -4.389 4.366 1.00 0.00 H new ATOM 0 HA CYS A 28 7.552 -3.030 6.781 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.508 -5.433 6.242 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.192 -5.917 6.247 1.00 0.00 H new ATOM 0 HG CYS A 28 7.743 -6.483 8.821 1.00 0.00 H new ATOM 370 N LEU A 29 10.096 -3.821 7.089 1.00 0.00 N ATOM 371 CA LEU A 29 11.554 -3.752 7.107 1.00 0.00 C ATOM 372 C LEU A 29 12.156 -5.073 7.576 1.00 0.00 C ATOM 373 O LEU A 29 13.201 -5.498 7.086 1.00 0.00 O ATOM 374 CB LEU A 29 12.019 -2.614 8.018 1.00 0.00 C ATOM 375 CG LEU A 29 11.706 -2.775 9.506 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.823 -3.533 10.207 1.00 0.00 C ATOM 377 CD2 LEU A 29 11.492 -1.416 10.156 1.00 0.00 C ATOM 0 H LEU A 29 9.669 -3.963 8.005 1.00 0.00 H new ATOM 0 HA LEU A 29 11.897 -3.559 6.091 1.00 0.00 H new ATOM 0 HB2 LEU A 29 13.097 -2.502 7.904 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.563 -1.687 7.670 1.00 0.00 H new ATOM 0 HG LEU A 29 10.786 -3.351 9.604 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.583 -3.638 11.265 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.929 -4.521 9.759 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.758 -2.984 10.100 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.270 -1.550 11.215 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.395 -0.815 10.047 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.658 -0.909 9.672 1.00 0.00 H new ATOM 389 N ALA A 30 11.486 -5.718 8.526 1.00 0.00 N ATOM 390 CA ALA A 30 11.953 -6.992 9.057 1.00 0.00 C ATOM 391 C ALA A 30 11.637 -8.136 8.099 1.00 0.00 C ATOM 392 O ALA A 30 12.474 -9.005 7.856 1.00 0.00 O ATOM 393 CB ALA A 30 11.330 -7.255 10.420 1.00 0.00 C ATOM 0 H ALA A 30 10.619 -5.379 8.943 1.00 0.00 H new ATOM 0 HA ALA A 30 13.036 -6.936 9.169 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.687 -8.210 10.805 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.611 -6.458 11.108 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.245 -7.286 10.324 1.00 0.00 H new ATOM 399 N CYS A 31 10.423 -8.129 7.558 1.00 0.00 N ATOM 400 CA CYS A 31 9.995 -9.167 6.628 1.00 0.00 C ATOM 401 C CYS A 31 9.827 -8.599 5.221 1.00 0.00 C ATOM 402 O CYS A 31 9.728 -9.346 4.248 1.00 0.00 O ATOM 403 CB CYS A 31 8.679 -9.791 7.097 1.00 0.00 C ATOM 404 SG CYS A 31 7.232 -8.700 6.918 1.00 0.00 S ATOM 0 H CYS A 31 9.719 -7.416 7.748 1.00 0.00 H new ATOM 0 HA CYS A 31 10.766 -9.937 6.602 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.502 -10.706 6.532 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.778 -10.076 8.144 1.00 0.00 H new ATOM 0 HG CYS A 31 6.603 -8.623 8.053 1.00 0.00 H new ATOM 409 N GLU A 32 9.796 -7.274 5.123 1.00 0.00 N ATOM 410 CA GLU A 32 9.640 -6.607 3.836 1.00 0.00 C ATOM 411 C GLU A 32 8.334 -7.020 3.164 1.00 0.00 C ATOM 412 O GLU A 32 8.286 -7.232 1.952 1.00 0.00 O ATOM 413 CB GLU A 32 10.822 -6.934 2.920 1.00 0.00 C ATOM 414 CG GLU A 32 12.169 -6.538 3.502 1.00 0.00 C ATOM 415 CD GLU A 32 12.507 -5.081 3.253 1.00 0.00 C ATOM 416 OE1 GLU A 32 11.999 -4.516 2.262 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.279 -4.506 4.049 1.00 0.00 O ATOM 0 H GLU A 32 9.877 -6.641 5.919 1.00 0.00 H new ATOM 0 HA GLU A 32 9.614 -5.532 4.014 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.825 -8.004 2.713 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.684 -6.425 1.966 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.167 -6.728 4.575 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.947 -7.167 3.068 1.00 0.00 H new ATOM 424 N SER A 33 7.275 -7.132 3.960 1.00 0.00 N ATOM 425 CA SER A 33 5.969 -7.524 3.445 1.00 0.00 C ATOM 426 C SER A 33 5.176 -6.302 2.989 1.00 0.00 C ATOM 427 O SER A 33 5.473 -5.174 3.381 1.00 0.00 O ATOM 428 CB SER A 33 5.183 -8.286 4.513 1.00 0.00 C ATOM 429 OG SER A 33 3.853 -8.531 4.090 1.00 0.00 O ATOM 0 H SER A 33 7.297 -6.957 4.965 1.00 0.00 H new ATOM 0 HA SER A 33 6.126 -8.176 2.586 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.679 -9.232 4.728 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.173 -7.713 5.440 1.00 0.00 H new ATOM 0 HG SER A 33 3.241 -8.405 4.845 1.00 0.00 H new ATOM 435 N ALA A 34 4.167 -6.537 2.156 1.00 0.00 N ATOM 436 CA ALA A 34 3.330 -5.457 1.648 1.00 0.00 C ATOM 437 C ALA A 34 2.393 -4.932 2.730 1.00 0.00 C ATOM 438 O ALA A 34 1.791 -5.707 3.474 1.00 0.00 O ATOM 439 CB ALA A 34 2.533 -5.931 0.441 1.00 0.00 C ATOM 0 H ALA A 34 3.910 -7.465 1.819 1.00 0.00 H new ATOM 0 HA ALA A 34 3.982 -4.639 1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.912 -5.115 0.072 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.218 -6.250 -0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.897 -6.768 0.730 1.00 0.00 H new ATOM 445 N LYS A 35 2.274 -3.612 2.814 1.00 0.00 N ATOM 446 CA LYS A 35 1.410 -2.982 3.805 1.00 0.00 C ATOM 447 C LYS A 35 -0.033 -3.447 3.642 1.00 0.00 C ATOM 448 O LYS A 35 -0.681 -3.193 2.626 1.00 0.00 O ATOM 449 CB LYS A 35 1.484 -1.458 3.682 1.00 0.00 C ATOM 450 CG LYS A 35 0.574 -0.725 4.652 1.00 0.00 C ATOM 451 CD LYS A 35 1.053 0.695 4.901 1.00 0.00 C ATOM 452 CE LYS A 35 -0.082 1.593 5.370 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.006 1.945 4.257 1.00 0.00 N ATOM 0 H LYS A 35 2.766 -2.956 2.207 1.00 0.00 H new ATOM 0 HA LYS A 35 1.759 -3.277 4.795 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.512 -1.138 3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.222 -1.171 2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.441 -0.703 4.255 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.535 -1.268 5.596 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.845 0.687 5.650 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.484 1.100 3.986 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.640 1.091 6.160 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.331 2.505 5.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.629 2.722 4.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.453 2.244 3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.582 1.115 4.008 1.00 0.00 H new ATOM 467 N PRO A 36 -0.552 -4.142 4.665 1.00 0.00 N ATOM 468 CA PRO A 36 -1.925 -4.654 4.660 1.00 0.00 C ATOM 469 C PRO A 36 -2.960 -3.540 4.765 1.00 0.00 C ATOM 470 O PRO A 36 -4.162 -3.798 4.817 1.00 0.00 O ATOM 471 CB PRO A 36 -1.975 -5.549 5.900 1.00 0.00 C ATOM 472 CG PRO A 36 -0.925 -5.002 6.805 1.00 0.00 C ATOM 473 CD PRO A 36 0.163 -4.481 5.907 1.00 0.00 C ATOM 0 HA PRO A 36 -2.162 -5.175 3.732 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.958 -5.519 6.370 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.775 -6.590 5.645 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.327 -4.207 7.434 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.544 -5.775 7.473 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.656 -3.609 6.337 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.935 -5.231 5.734 1.00 0.00 H new