USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=9 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 130:sc= 0.0988 USER MOD Set 1.2: A 17 CYS SG : rot -40:sc= -4.03! USER MOD Set 1.3: A 21 ASN : amide:sc= -4.39! C(o=-8.5!,f=-9.9!) USER MOD Set 1.4: A 28 CYS SG : rot 147:sc= 1.05 USER MOD Set 1.5: A 31 CYS SG : rot -61:sc= -1.19 USER MOD Single : A 11 SER OG : rot 36:sc= 0.0845 USER MOD Single : A 20 GLN : amide:sc= -0.0188 K(o=-0.019,f=-0.56) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -121:sc= 0.595 (180deg=-0.177) USER MOD Single : A 33 SER OG : rot -130:sc= -1.12 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.102 4.583 11.893 1.00 0.00 N ATOM 103 CA SER A 11 1.049 3.477 11.978 1.00 0.00 C ATOM 104 C SER A 11 0.341 2.139 11.789 1.00 0.00 C ATOM 105 O SER A 11 -0.723 1.902 12.361 1.00 0.00 O ATOM 106 CB SER A 11 1.771 3.499 13.326 1.00 0.00 C ATOM 107 OG SER A 11 2.455 4.725 13.520 1.00 0.00 O ATOM 0 HA SER A 11 1.781 3.596 11.179 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.050 3.350 14.130 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.480 2.672 13.376 1.00 0.00 H new ATOM 0 HG SER A 11 1.930 5.457 13.135 1.00 0.00 H new ATOM 113 N TRP A 12 0.939 1.270 10.983 1.00 0.00 N ATOM 114 CA TRP A 12 0.366 -0.045 10.718 1.00 0.00 C ATOM 115 C TRP A 12 1.276 -1.151 11.240 1.00 0.00 C ATOM 116 O TRP A 12 2.439 -1.249 10.846 1.00 0.00 O ATOM 117 CB TRP A 12 0.130 -0.228 9.218 1.00 0.00 C ATOM 118 CG TRP A 12 1.391 -0.196 8.409 1.00 0.00 C ATOM 119 CD1 TRP A 12 2.085 0.913 8.016 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.108 -1.323 7.894 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.189 0.543 7.288 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.227 -0.823 7.199 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.915 -2.706 7.954 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.146 -1.658 6.569 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.828 -3.533 7.328 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.932 -3.008 6.643 1.00 0.00 C ATOM 0 H TRP A 12 1.820 1.451 10.502 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.589 -0.109 11.240 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.376 -1.179 9.051 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.540 0.556 8.865 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.806 1.931 8.244 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.871 1.182 6.879 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.068 -3.121 8.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.997 -1.255 6.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.688 -4.603 7.367 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.627 -3.681 6.164 1.00 0.00 H new ATOM 137 N ASP A 13 0.741 -1.982 12.128 1.00 0.00 N ATOM 138 CA ASP A 13 1.506 -3.083 12.703 1.00 0.00 C ATOM 139 C ASP A 13 1.487 -4.298 11.781 1.00 0.00 C ATOM 140 O ASP A 13 0.435 -4.693 11.278 1.00 0.00 O ATOM 141 CB ASP A 13 0.945 -3.459 14.075 1.00 0.00 C ATOM 142 CG ASP A 13 -0.565 -3.596 14.065 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.255 -2.556 14.105 1.00 0.00 O ATOM 144 OD2 ASP A 13 -1.057 -4.744 14.019 1.00 0.00 O ATOM 0 H ASP A 13 -0.219 -1.914 12.465 1.00 0.00 H new ATOM 0 HA ASP A 13 2.539 -2.754 12.819 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.390 -4.399 14.401 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.233 -2.700 14.803 1.00 0.00 H new ATOM 149 N CYS A 14 2.658 -4.886 11.561 1.00 0.00 N ATOM 150 CA CYS A 14 2.778 -6.055 10.698 1.00 0.00 C ATOM 151 C CYS A 14 2.352 -7.321 11.436 1.00 0.00 C ATOM 152 O CYS A 14 2.399 -7.381 12.664 1.00 0.00 O ATOM 153 CB CYS A 14 4.217 -6.202 10.200 1.00 0.00 C ATOM 154 SG CYS A 14 4.524 -7.728 9.254 1.00 0.00 S ATOM 0 H CYS A 14 3.538 -4.572 11.969 1.00 0.00 H new ATOM 0 HA CYS A 14 2.117 -5.914 9.843 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.463 -5.344 9.575 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.891 -6.176 11.056 1.00 0.00 H new ATOM 0 HG CYS A 14 5.118 -7.433 8.136 1.00 0.00 H new ATOM 159 N GLU A 15 1.936 -8.330 10.676 1.00 0.00 N ATOM 160 CA GLU A 15 1.501 -9.594 11.258 1.00 0.00 C ATOM 161 C GLU A 15 2.452 -10.725 10.877 1.00 0.00 C ATOM 162 O GLU A 15 2.578 -11.715 11.598 1.00 0.00 O ATOM 163 CB GLU A 15 0.081 -9.931 10.798 1.00 0.00 C ATOM 164 CG GLU A 15 -0.033 -10.170 9.302 1.00 0.00 C ATOM 165 CD GLU A 15 -1.444 -9.966 8.785 1.00 0.00 C ATOM 166 OE1 GLU A 15 -1.799 -8.813 8.463 1.00 0.00 O ATOM 167 OE2 GLU A 15 -2.194 -10.962 8.702 1.00 0.00 O ATOM 0 H GLU A 15 1.891 -8.296 9.658 1.00 0.00 H new ATOM 0 HA GLU A 15 1.508 -9.486 12.343 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.262 -10.820 11.327 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.586 -9.116 11.079 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.643 -9.495 8.777 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.290 -11.186 9.074 1.00 0.00 H new ATOM 174 N LEU A 16 3.120 -10.569 9.739 1.00 0.00 N ATOM 175 CA LEU A 16 4.061 -11.576 9.260 1.00 0.00 C ATOM 176 C LEU A 16 5.190 -11.787 10.263 1.00 0.00 C ATOM 177 O LEU A 16 5.503 -12.919 10.634 1.00 0.00 O ATOM 178 CB LEU A 16 4.637 -11.161 7.905 1.00 0.00 C ATOM 179 CG LEU A 16 5.025 -12.302 6.963 1.00 0.00 C ATOM 180 CD1 LEU A 16 3.827 -12.742 6.137 1.00 0.00 C ATOM 181 CD2 LEU A 16 6.173 -11.879 6.058 1.00 0.00 C ATOM 0 H LEU A 16 3.028 -9.755 9.131 1.00 0.00 H new ATOM 0 HA LEU A 16 3.522 -12.516 9.145 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.905 -10.532 7.399 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.519 -10.546 8.081 1.00 0.00 H new ATOM 0 HG LEU A 16 5.356 -13.148 7.565 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.122 -13.554 5.473 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.034 -13.086 6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.465 -11.902 5.544 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.436 -12.703 5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.869 -11.017 5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.037 -11.613 6.667 1.00 0.00 H new ATOM 193 N CYS A 17 5.798 -10.689 10.700 1.00 0.00 N ATOM 194 CA CYS A 17 6.892 -10.752 11.662 1.00 0.00 C ATOM 195 C CYS A 17 6.524 -10.027 12.953 1.00 0.00 C ATOM 196 O CYS A 17 7.312 -9.981 13.899 1.00 0.00 O ATOM 197 CB CYS A 17 8.160 -10.139 11.064 1.00 0.00 C ATOM 198 SG CYS A 17 8.018 -8.364 10.679 1.00 0.00 S ATOM 0 H CYS A 17 5.552 -9.745 10.403 1.00 0.00 H new ATOM 0 HA CYS A 17 7.078 -11.800 11.895 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.985 -10.284 11.762 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.416 -10.678 10.152 1.00 0.00 H new ATOM 0 HG CYS A 17 6.846 -8.123 10.171 1.00 0.00 H new ATOM 203 N LEU A 18 5.322 -9.463 12.986 1.00 0.00 N ATOM 204 CA LEU A 18 4.847 -8.741 14.161 1.00 0.00 C ATOM 205 C LEU A 18 5.728 -7.529 14.448 1.00 0.00 C ATOM 206 O LEU A 18 6.092 -7.271 15.595 1.00 0.00 O ATOM 207 CB LEU A 18 4.822 -9.667 15.378 1.00 0.00 C ATOM 208 CG LEU A 18 3.729 -10.736 15.386 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.352 -10.091 15.346 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.907 -11.690 14.214 1.00 0.00 C ATOM 0 H LEU A 18 4.658 -9.492 12.212 1.00 0.00 H new ATOM 0 HA LEU A 18 3.835 -8.392 13.957 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.789 -10.164 15.451 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.710 -9.055 16.273 1.00 0.00 H new ATOM 0 HG LEU A 18 3.814 -11.308 16.310 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.586 -10.867 15.352 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.225 -9.449 16.218 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.256 -9.494 14.439 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.120 -12.444 14.236 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.849 -11.133 13.279 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.879 -12.178 14.286 1.00 0.00 H new ATOM 222 N VAL A 19 6.066 -6.788 13.398 1.00 0.00 N ATOM 223 CA VAL A 19 6.902 -5.601 13.537 1.00 0.00 C ATOM 224 C VAL A 19 6.175 -4.356 13.042 1.00 0.00 C ATOM 225 O VAL A 19 5.720 -4.304 11.900 1.00 0.00 O ATOM 226 CB VAL A 19 8.224 -5.752 12.761 1.00 0.00 C ATOM 227 CG1 VAL A 19 8.984 -4.434 12.740 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.074 -6.858 13.369 1.00 0.00 C ATOM 0 H VAL A 19 5.774 -6.988 12.441 1.00 0.00 H new ATOM 0 HA VAL A 19 7.123 -5.492 14.599 1.00 0.00 H new ATOM 0 HB VAL A 19 7.993 -6.027 11.732 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.915 -4.560 12.188 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.375 -3.671 12.256 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.207 -4.126 13.762 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.004 -6.952 12.809 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.299 -6.615 14.408 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.529 -7.801 13.327 1.00 0.00 H new ATOM 238 N GLN A 20 6.069 -3.355 13.910 1.00 0.00 N ATOM 239 CA GLN A 20 5.397 -2.109 13.561 1.00 0.00 C ATOM 240 C GLN A 20 6.243 -1.286 12.596 1.00 0.00 C ATOM 241 O GLN A 20 7.470 -1.378 12.597 1.00 0.00 O ATOM 242 CB GLN A 20 5.100 -1.295 14.821 1.00 0.00 C ATOM 243 CG GLN A 20 4.532 0.086 14.534 1.00 0.00 C ATOM 244 CD GLN A 20 4.603 1.008 15.735 1.00 0.00 C ATOM 245 OE1 GLN A 20 5.612 1.051 16.440 1.00 0.00 O ATOM 246 NE2 GLN A 20 3.530 1.752 15.974 1.00 0.00 N ATOM 0 H GLN A 20 6.440 -3.383 14.860 1.00 0.00 H new ATOM 0 HA GLN A 20 4.457 -2.358 13.069 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.394 -1.847 15.442 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.018 -1.188 15.399 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.079 0.534 13.704 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.494 -0.011 14.216 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.716 1.684 15.363 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.520 2.392 16.768 1.00 0.00 H new ATOM 255 N ASN A 21 5.579 -0.481 11.773 1.00 0.00 N ATOM 256 CA ASN A 21 6.270 0.358 10.801 1.00 0.00 C ATOM 257 C ASN A 21 5.615 1.733 10.706 1.00 0.00 C ATOM 258 O ASN A 21 4.593 1.992 11.342 1.00 0.00 O ATOM 259 CB ASN A 21 6.274 -0.314 9.427 1.00 0.00 C ATOM 260 CG ASN A 21 7.196 -1.517 9.374 1.00 0.00 C ATOM 261 OD1 ASN A 21 8.199 -1.514 8.661 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.857 -2.554 10.132 1.00 0.00 N ATOM 0 H ASN A 21 4.563 -0.392 11.760 1.00 0.00 H new ATOM 0 HA ASN A 21 7.299 0.488 11.137 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.260 -0.625 9.175 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.582 0.410 8.673 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.438 -3.392 10.138 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.016 -2.512 10.708 1.00 0.00 H new ATOM 269 N LYS A 22 6.209 2.611 9.905 1.00 0.00 N ATOM 270 CA LYS A 22 5.684 3.959 9.724 1.00 0.00 C ATOM 271 C LYS A 22 4.611 3.983 8.639 1.00 0.00 C ATOM 272 O LYS A 22 4.578 3.116 7.767 1.00 0.00 O ATOM 273 CB LYS A 22 6.814 4.924 9.359 1.00 0.00 C ATOM 274 CG LYS A 22 7.885 5.038 10.430 1.00 0.00 C ATOM 275 CD LYS A 22 7.445 5.946 11.566 1.00 0.00 C ATOM 276 CE LYS A 22 8.370 5.825 12.767 1.00 0.00 C ATOM 277 NZ LYS A 22 7.958 4.719 13.675 1.00 0.00 N ATOM 0 H LYS A 22 7.055 2.413 9.371 1.00 0.00 H new ATOM 0 HA LYS A 22 5.233 4.276 10.664 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.276 4.594 8.428 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.392 5.911 9.173 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.114 4.048 10.823 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.803 5.426 9.988 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.428 6.980 11.221 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.427 5.692 11.862 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.390 5.652 12.424 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.374 6.765 13.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.613 4.669 14.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.994 4.896 14.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.979 3.818 13.156 1.00 0.00 H new ATOM 291 N ALA A 23 3.737 4.982 8.701 1.00 0.00 N ATOM 292 CA ALA A 23 2.665 5.121 7.722 1.00 0.00 C ATOM 293 C ALA A 23 3.226 5.297 6.315 1.00 0.00 C ATOM 294 O ALA A 23 2.831 4.593 5.386 1.00 0.00 O ATOM 295 CB ALA A 23 1.767 6.294 8.085 1.00 0.00 C ATOM 0 H ALA A 23 3.750 5.707 9.418 1.00 0.00 H new ATOM 0 HA ALA A 23 2.072 4.206 7.737 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.971 6.386 7.346 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.330 6.127 9.069 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.355 7.211 8.101 1.00 0.00 H new ATOM 301 N ASP A 24 4.148 6.242 6.165 1.00 0.00 N ATOM 302 CA ASP A 24 4.764 6.511 4.871 1.00 0.00 C ATOM 303 C ASP A 24 5.235 5.217 4.214 1.00 0.00 C ATOM 304 O ASP A 24 5.046 5.014 3.015 1.00 0.00 O ATOM 305 CB ASP A 24 5.941 7.474 5.032 1.00 0.00 C ATOM 306 CG ASP A 24 7.250 6.751 5.282 1.00 0.00 C ATOM 307 OD1 ASP A 24 7.443 6.242 6.406 1.00 0.00 O ATOM 308 OD2 ASP A 24 8.082 6.692 4.352 1.00 0.00 O ATOM 0 H ASP A 24 4.485 6.835 6.924 1.00 0.00 H new ATOM 0 HA ASP A 24 4.014 6.972 4.228 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.032 8.085 4.134 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.740 8.153 5.861 1.00 0.00 H new ATOM 313 N SER A 25 5.849 4.346 5.008 1.00 0.00 N ATOM 314 CA SER A 25 6.352 3.074 4.502 1.00 0.00 C ATOM 315 C SER A 25 5.203 2.115 4.206 1.00 0.00 C ATOM 316 O SER A 25 4.530 1.632 5.117 1.00 0.00 O ATOM 317 CB SER A 25 7.310 2.442 5.514 1.00 0.00 C ATOM 318 OG SER A 25 8.582 3.065 5.469 1.00 0.00 O ATOM 0 H SER A 25 6.010 4.498 6.004 1.00 0.00 H new ATOM 0 HA SER A 25 6.890 3.267 3.574 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.894 2.530 6.518 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.415 1.378 5.304 1.00 0.00 H new ATOM 0 HG SER A 25 9.176 2.645 6.126 1.00 0.00 H new ATOM 324 N THR A 26 4.983 1.844 2.923 1.00 0.00 N ATOM 325 CA THR A 26 3.916 0.944 2.504 1.00 0.00 C ATOM 326 C THR A 26 4.361 -0.511 2.581 1.00 0.00 C ATOM 327 O THR A 26 3.711 -1.401 2.033 1.00 0.00 O ATOM 328 CB THR A 26 3.454 1.252 1.067 1.00 0.00 C ATOM 329 OG1 THR A 26 3.275 2.663 0.901 1.00 0.00 O ATOM 330 CG2 THR A 26 2.152 0.530 0.751 1.00 0.00 C ATOM 0 H THR A 26 5.530 2.235 2.156 1.00 0.00 H new ATOM 0 HA THR A 26 3.083 1.102 3.188 1.00 0.00 H new ATOM 0 HB THR A 26 4.223 0.901 0.379 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.983 2.850 -0.016 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.845 0.763 -0.269 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.299 -0.546 0.849 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.378 0.855 1.446 1.00 0.00 H new ATOM 338 N LYS A 27 5.475 -0.749 3.267 1.00 0.00 N ATOM 339 CA LYS A 27 6.007 -2.098 3.419 1.00 0.00 C ATOM 340 C LYS A 27 6.762 -2.239 4.736 1.00 0.00 C ATOM 341 O LYS A 27 7.117 -1.245 5.370 1.00 0.00 O ATOM 342 CB LYS A 27 6.934 -2.437 2.249 1.00 0.00 C ATOM 343 CG LYS A 27 8.104 -1.480 2.102 1.00 0.00 C ATOM 344 CD LYS A 27 9.231 -2.097 1.291 1.00 0.00 C ATOM 345 CE LYS A 27 10.148 -2.940 2.164 1.00 0.00 C ATOM 346 NZ LYS A 27 11.077 -2.098 2.967 1.00 0.00 N ATOM 0 H LYS A 27 6.027 -0.024 3.726 1.00 0.00 H new ATOM 0 HA LYS A 27 5.169 -2.794 3.424 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.318 -3.449 2.382 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.355 -2.434 1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.767 -0.563 1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.474 -1.203 3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.813 -2.716 0.497 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.809 -1.308 0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.547 -3.557 2.832 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.724 -3.619 1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.060 -2.348 2.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.914 -1.095 2.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.907 -2.263 3.980 1.00 0.00 H new ATOM 360 N CYS A 28 7.007 -3.481 5.142 1.00 0.00 N ATOM 361 CA CYS A 28 7.721 -3.753 6.384 1.00 0.00 C ATOM 362 C CYS A 28 9.223 -3.558 6.201 1.00 0.00 C ATOM 363 O CYS A 28 9.705 -3.370 5.083 1.00 0.00 O ATOM 364 CB CYS A 28 7.434 -5.179 6.859 1.00 0.00 C ATOM 365 SG CYS A 28 7.481 -5.382 8.669 1.00 0.00 S ATOM 0 H CYS A 28 6.721 -4.315 4.629 1.00 0.00 H new ATOM 0 HA CYS A 28 7.370 -3.049 7.138 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.452 -5.481 6.495 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.162 -5.854 6.409 1.00 0.00 H new ATOM 0 HG CYS A 28 6.614 -6.282 9.027 1.00 0.00 H new ATOM 370 N LEU A 29 9.959 -3.605 7.306 1.00 0.00 N ATOM 371 CA LEU A 29 11.407 -3.434 7.269 1.00 0.00 C ATOM 372 C LEU A 29 12.116 -4.687 7.773 1.00 0.00 C ATOM 373 O LEU A 29 13.312 -4.870 7.544 1.00 0.00 O ATOM 374 CB LEU A 29 11.820 -2.227 8.114 1.00 0.00 C ATOM 375 CG LEU A 29 11.943 -2.471 9.618 1.00 0.00 C ATOM 376 CD1 LEU A 29 10.654 -3.058 10.171 1.00 0.00 C ATOM 377 CD2 LEU A 29 13.120 -3.388 9.915 1.00 0.00 C ATOM 0 H LEU A 29 9.577 -3.760 8.239 1.00 0.00 H new ATOM 0 HA LEU A 29 11.701 -3.263 6.233 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.779 -1.862 7.746 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.093 -1.431 7.954 1.00 0.00 H new ATOM 0 HG LEU A 29 12.121 -1.514 10.108 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.761 -3.225 11.243 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.832 -2.365 9.992 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.444 -4.006 9.675 1.00 0.00 H new ATOM 0 HD21 LEU A 29 13.192 -3.551 10.990 1.00 0.00 H new ATOM 0 HD22 LEU A 29 12.972 -4.344 9.413 1.00 0.00 H new ATOM 0 HD23 LEU A 29 14.040 -2.927 9.555 1.00 0.00 H new ATOM 389 N ALA A 30 11.370 -5.548 8.457 1.00 0.00 N ATOM 390 CA ALA A 30 11.926 -6.787 8.988 1.00 0.00 C ATOM 391 C ALA A 30 11.692 -7.950 8.030 1.00 0.00 C ATOM 392 O ALA A 30 12.546 -8.823 7.877 1.00 0.00 O ATOM 393 CB ALA A 30 11.324 -7.093 10.351 1.00 0.00 C ATOM 0 H ALA A 30 10.379 -5.411 8.657 1.00 0.00 H new ATOM 0 HA ALA A 30 13.002 -6.655 9.099 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.748 -8.021 10.736 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.549 -6.278 11.039 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.243 -7.200 10.256 1.00 0.00 H new ATOM 399 N CYS A 31 10.528 -7.956 7.388 1.00 0.00 N ATOM 400 CA CYS A 31 10.180 -9.012 6.445 1.00 0.00 C ATOM 401 C CYS A 31 10.060 -8.459 5.028 1.00 0.00 C ATOM 402 O CYS A 31 10.109 -9.207 4.053 1.00 0.00 O ATOM 403 CB CYS A 31 8.866 -9.679 6.857 1.00 0.00 C ATOM 404 SG CYS A 31 7.434 -8.553 6.876 1.00 0.00 S ATOM 0 H CYS A 31 9.810 -7.241 7.504 1.00 0.00 H new ATOM 0 HA CYS A 31 10.978 -9.755 6.459 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.659 -10.502 6.173 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.987 -10.113 7.850 1.00 0.00 H new ATOM 0 HG CYS A 31 7.643 -7.599 7.735 1.00 0.00 H new ATOM 409 N GLU A 32 9.902 -7.143 4.924 1.00 0.00 N ATOM 410 CA GLU A 32 9.774 -6.490 3.627 1.00 0.00 C ATOM 411 C GLU A 32 8.541 -6.995 2.883 1.00 0.00 C ATOM 412 O GLU A 32 8.614 -7.344 1.704 1.00 0.00 O ATOM 413 CB GLU A 32 11.028 -6.732 2.783 1.00 0.00 C ATOM 414 CG GLU A 32 12.284 -6.106 3.365 1.00 0.00 C ATOM 415 CD GLU A 32 13.344 -5.841 2.314 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.085 -5.031 1.400 1.00 0.00 O ATOM 417 OE2 GLU A 32 14.434 -6.444 2.407 1.00 0.00 O ATOM 0 H GLU A 32 9.860 -6.509 5.722 1.00 0.00 H new ATOM 0 HA GLU A 32 9.661 -5.419 3.797 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.183 -7.806 2.677 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.864 -6.334 1.782 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.024 -5.169 3.858 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.693 -6.766 4.130 1.00 0.00 H new ATOM 424 N SER A 33 7.410 -7.030 3.579 1.00 0.00 N ATOM 425 CA SER A 33 6.162 -7.496 2.987 1.00 0.00 C ATOM 426 C SER A 33 5.210 -6.330 2.737 1.00 0.00 C ATOM 427 O SER A 33 5.281 -5.302 3.410 1.00 0.00 O ATOM 428 CB SER A 33 5.494 -8.528 3.899 1.00 0.00 C ATOM 429 OG SER A 33 5.939 -9.839 3.596 1.00 0.00 O ATOM 0 H SER A 33 7.332 -6.741 4.554 1.00 0.00 H new ATOM 0 HA SER A 33 6.395 -7.964 2.030 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.717 -8.296 4.940 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.411 -8.472 3.785 1.00 0.00 H new ATOM 0 HG SER A 33 5.165 -10.431 3.489 1.00 0.00 H new ATOM 435 N ALA A 34 4.320 -6.499 1.765 1.00 0.00 N ATOM 436 CA ALA A 34 3.353 -5.462 1.427 1.00 0.00 C ATOM 437 C ALA A 34 2.438 -5.158 2.609 1.00 0.00 C ATOM 438 O ALA A 34 2.022 -6.061 3.335 1.00 0.00 O ATOM 439 CB ALA A 34 2.532 -5.882 0.216 1.00 0.00 C ATOM 0 H ALA A 34 4.249 -7.344 1.198 1.00 0.00 H new ATOM 0 HA ALA A 34 3.902 -4.553 1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.814 -5.099 -0.026 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.194 -6.042 -0.635 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.999 -6.806 0.440 1.00 0.00 H new ATOM 445 N LYS A 35 2.129 -3.879 2.798 1.00 0.00 N ATOM 446 CA LYS A 35 1.264 -3.454 3.891 1.00 0.00 C ATOM 447 C LYS A 35 -0.152 -3.992 3.705 1.00 0.00 C ATOM 448 O LYS A 35 -0.821 -3.714 2.709 1.00 0.00 O ATOM 449 CB LYS A 35 1.233 -1.927 3.981 1.00 0.00 C ATOM 450 CG LYS A 35 0.179 -1.395 4.936 1.00 0.00 C ATOM 451 CD LYS A 35 0.384 0.082 5.226 1.00 0.00 C ATOM 452 CE LYS A 35 -0.904 0.743 5.693 1.00 0.00 C ATOM 453 NZ LYS A 35 -0.880 2.217 5.480 1.00 0.00 N ATOM 0 H LYS A 35 2.466 -3.119 2.207 1.00 0.00 H new ATOM 0 HA LYS A 35 1.669 -3.858 4.819 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.213 -1.570 4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.051 -1.517 2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.812 -1.549 4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.214 -1.958 5.869 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.153 0.201 5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.747 0.583 4.328 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.749 0.312 5.156 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.058 0.531 6.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.775 2.630 5.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.089 2.632 6.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.759 2.419 4.467 1.00 0.00 H new ATOM 467 N PRO A 36 -0.621 -4.777 4.686 1.00 0.00 N ATOM 468 CA PRO A 36 -1.963 -5.368 4.653 1.00 0.00 C ATOM 469 C PRO A 36 -3.060 -4.324 4.831 1.00 0.00 C ATOM 470 O PRO A 36 -3.063 -3.572 5.804 1.00 0.00 O ATOM 471 CB PRO A 36 -1.951 -6.339 5.836 1.00 0.00 C ATOM 472 CG PRO A 36 -0.928 -5.788 6.769 1.00 0.00 C ATOM 473 CD PRO A 36 0.121 -5.150 5.901 1.00 0.00 C ATOM 0 HA PRO A 36 -2.176 -5.844 3.696 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.930 -6.396 6.311 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.693 -7.349 5.517 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.371 -5.058 7.447 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.497 -6.576 7.386 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.566 -4.280 6.383 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.934 -5.842 5.679 1.00 0.00 H new