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 131:sc= 0.48 USER MOD Set 1.2: A 17 CYS SG : rot -40:sc= -1.8 USER MOD Set 1.3: A 21 ASN : amide:sc= -8.96! C(o=-9.5!,f=-14!) USER MOD Set 1.4: A 28 CYS SG : rot 145:sc= 1.11 USER MOD Set 1.5: A 31 CYS SG : rot -52:sc= -0.723 USER MOD Set 1.6: A 33 SER OG : rot -97:sc= 0.422 USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= -0.0327 USER MOD Set 2.2: A 27 LYS NZ :NH3+ 161:sc= -0.365 (180deg=-0.942) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,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= 0 USER MOD Single : A 35 LYS NZ :NH3+ -157:sc= -0.0743 (180deg=-0.518) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 -0.001 4.711 11.516 1.00 0.00 N ATOM 103 CA SER A 11 0.931 3.591 11.576 1.00 0.00 C ATOM 104 C SER A 11 0.209 2.269 11.329 1.00 0.00 C ATOM 105 O SER A 11 -1.002 2.166 11.521 1.00 0.00 O ATOM 106 CB SER A 11 1.631 3.555 12.936 1.00 0.00 C ATOM 107 OG SER A 11 0.787 3.003 13.931 1.00 0.00 O ATOM 0 HA SER A 11 1.677 3.730 10.794 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.545 2.965 12.862 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.925 4.564 13.224 1.00 0.00 H new ATOM 0 HG SER A 11 1.259 2.990 14.790 1.00 0.00 H new ATOM 113 N TRP A 12 0.963 1.263 10.901 1.00 0.00 N ATOM 114 CA TRP A 12 0.396 -0.053 10.627 1.00 0.00 C ATOM 115 C TRP A 12 1.324 -1.159 11.117 1.00 0.00 C ATOM 116 O TRP A 12 2.457 -1.283 10.651 1.00 0.00 O ATOM 117 CB TRP A 12 0.134 -0.216 9.129 1.00 0.00 C ATOM 118 CG TRP A 12 1.372 -0.095 8.293 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.898 1.052 7.769 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.238 -1.159 7.884 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.039 0.763 7.058 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.269 -0.586 7.115 1.00 0.00 C ATOM 123 CE3 TRP A 12 2.244 -2.541 8.095 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.292 -1.347 6.556 1.00 0.00 C ATOM 125 CZ3 TRP A 12 3.260 -3.295 7.540 1.00 0.00 C ATOM 126 CH2 TRP A 12 4.273 -2.697 6.779 1.00 0.00 C ATOM 0 H TRP A 12 1.967 1.333 10.736 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.549 -0.133 11.165 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.322 -1.190 8.951 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.587 0.537 8.809 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.479 2.040 7.895 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.620 1.443 6.568 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.468 -3.011 8.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.073 -0.888 5.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.274 -4.364 7.695 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.054 -3.314 6.360 1.00 0.00 H new ATOM 137 N ASP A 13 0.838 -1.959 12.059 1.00 0.00 N ATOM 138 CA ASP A 13 1.625 -3.056 12.611 1.00 0.00 C ATOM 139 C ASP A 13 1.611 -4.260 11.674 1.00 0.00 C ATOM 140 O ASP A 13 0.582 -4.590 11.084 1.00 0.00 O ATOM 141 CB ASP A 13 1.086 -3.458 13.985 1.00 0.00 C ATOM 142 CG ASP A 13 -0.429 -3.509 14.020 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.010 -4.372 13.329 1.00 0.00 O ATOM 144 OD2 ASP A 13 -1.033 -2.687 14.739 1.00 0.00 O ATOM 0 H ASP A 13 -0.097 -1.869 12.457 1.00 0.00 H new ATOM 0 HA ASP A 13 2.654 -2.714 12.719 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.486 -4.435 14.257 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.440 -2.749 14.733 1.00 0.00 H new ATOM 149 N CYS A 14 2.761 -4.912 11.540 1.00 0.00 N ATOM 150 CA CYS A 14 2.883 -6.078 10.674 1.00 0.00 C ATOM 151 C CYS A 14 2.384 -7.335 11.380 1.00 0.00 C ATOM 152 O CYS A 14 2.321 -7.385 12.608 1.00 0.00 O ATOM 153 CB CYS A 14 4.338 -6.268 10.240 1.00 0.00 C ATOM 154 SG CYS A 14 4.622 -7.745 9.212 1.00 0.00 S ATOM 0 H CYS A 14 3.622 -4.652 12.021 1.00 0.00 H new ATOM 0 HA CYS A 14 2.266 -5.909 9.791 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.659 -5.386 9.686 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.966 -6.331 11.129 1.00 0.00 H new ATOM 0 HG CYS A 14 5.307 -7.415 8.158 1.00 0.00 H new ATOM 159 N GLU A 15 2.030 -8.348 10.595 1.00 0.00 N ATOM 160 CA GLU A 15 1.536 -9.605 11.145 1.00 0.00 C ATOM 161 C GLU A 15 2.482 -10.754 10.812 1.00 0.00 C ATOM 162 O GLU A 15 2.528 -11.761 11.521 1.00 0.00 O ATOM 163 CB GLU A 15 0.137 -9.908 10.605 1.00 0.00 C ATOM 164 CG GLU A 15 -0.935 -8.966 11.127 1.00 0.00 C ATOM 165 CD GLU A 15 -2.307 -9.609 11.168 1.00 0.00 C ATOM 166 OE1 GLU A 15 -2.591 -10.455 10.295 1.00 0.00 O ATOM 167 OE2 GLU A 15 -3.097 -9.265 12.072 1.00 0.00 O ATOM 0 H GLU A 15 2.076 -8.323 9.576 1.00 0.00 H new ATOM 0 HA GLU A 15 1.485 -9.503 12.229 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.157 -9.854 9.517 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.131 -10.931 10.868 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.664 -8.633 12.129 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.973 -8.079 10.495 1.00 0.00 H new ATOM 174 N LEU A 16 3.236 -10.598 9.729 1.00 0.00 N ATOM 175 CA LEU A 16 4.181 -11.622 9.300 1.00 0.00 C ATOM 176 C LEU A 16 5.296 -11.798 10.326 1.00 0.00 C ATOM 177 O LEU A 16 5.605 -12.916 10.739 1.00 0.00 O ATOM 178 CB LEU A 16 4.777 -11.257 7.940 1.00 0.00 C ATOM 179 CG LEU A 16 5.171 -12.430 7.042 1.00 0.00 C ATOM 180 CD1 LEU A 16 3.934 -13.084 6.446 1.00 0.00 C ATOM 181 CD2 LEU A 16 6.115 -11.967 5.942 1.00 0.00 C ATOM 0 H LEU A 16 3.211 -9.771 9.132 1.00 0.00 H new ATOM 0 HA LEU A 16 3.641 -12.565 9.212 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.055 -10.641 7.403 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.660 -10.641 8.107 1.00 0.00 H new ATOM 0 HG LEU A 16 5.691 -13.170 7.650 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.234 -13.917 5.810 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.295 -13.452 7.248 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.386 -12.352 5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.385 -12.815 5.313 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.622 -11.208 5.335 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.016 -11.546 6.389 1.00 0.00 H new ATOM 193 N CYS A 17 5.896 -10.685 10.736 1.00 0.00 N ATOM 194 CA CYS A 17 6.976 -10.715 11.716 1.00 0.00 C ATOM 195 C CYS A 17 6.554 -10.027 13.011 1.00 0.00 C ATOM 196 O CYS A 17 7.301 -10.012 13.991 1.00 0.00 O ATOM 197 CB CYS A 17 8.225 -10.038 11.149 1.00 0.00 C ATOM 198 SG CYS A 17 8.000 -8.274 10.754 1.00 0.00 S ATOM 0 H CYS A 17 5.653 -9.751 10.405 1.00 0.00 H new ATOM 0 HA CYS A 17 7.205 -11.758 11.937 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.038 -10.137 11.869 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.533 -10.565 10.246 1.00 0.00 H new ATOM 0 HG CYS A 17 6.829 -8.095 10.218 1.00 0.00 H new ATOM 203 N LEU A 18 5.353 -9.459 13.009 1.00 0.00 N ATOM 204 CA LEU A 18 4.831 -8.769 14.183 1.00 0.00 C ATOM 205 C LEU A 18 5.712 -7.580 14.553 1.00 0.00 C ATOM 206 O LEU A 18 6.013 -7.359 15.726 1.00 0.00 O ATOM 207 CB LEU A 18 4.735 -9.735 15.365 1.00 0.00 C ATOM 208 CG LEU A 18 3.652 -10.811 15.267 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.273 -10.174 15.188 1.00 0.00 C ATOM 210 CD2 LEU A 18 3.898 -11.707 14.062 1.00 0.00 C ATOM 0 H LEU A 18 4.722 -9.463 12.207 1.00 0.00 H new ATOM 0 HA LEU A 18 3.835 -8.398 13.943 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.700 -10.229 15.484 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.560 -9.154 16.270 1.00 0.00 H new ATOM 0 HG LEU A 18 3.695 -11.426 16.166 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.515 -10.954 15.119 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.097 -9.575 16.082 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.217 -9.535 14.307 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.118 -12.467 14.008 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.883 -11.106 13.153 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.870 -12.191 14.161 1.00 0.00 H new ATOM 222 N VAL A 19 6.121 -6.817 13.545 1.00 0.00 N ATOM 223 CA VAL A 19 6.965 -5.648 13.765 1.00 0.00 C ATOM 224 C VAL A 19 6.304 -4.385 13.226 1.00 0.00 C ATOM 225 O VAL A 19 5.985 -4.297 12.040 1.00 0.00 O ATOM 226 CB VAL A 19 8.343 -5.818 13.098 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.157 -4.539 13.221 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.088 -6.995 13.710 1.00 0.00 C ATOM 0 H VAL A 19 5.882 -6.987 12.568 1.00 0.00 H new ATOM 0 HA VAL A 19 7.100 -5.552 14.842 1.00 0.00 H new ATOM 0 HB VAL A 19 8.192 -6.024 12.038 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.127 -4.678 12.744 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.626 -3.722 12.733 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.301 -4.300 14.275 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.060 -7.101 13.227 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.230 -6.821 14.777 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.509 -7.907 13.565 1.00 0.00 H new ATOM 238 N GLN A 20 6.103 -3.408 14.104 1.00 0.00 N ATOM 239 CA GLN A 20 5.480 -2.148 13.716 1.00 0.00 C ATOM 240 C GLN A 20 6.324 -1.422 12.673 1.00 0.00 C ATOM 241 O GLN A 20 7.527 -1.655 12.563 1.00 0.00 O ATOM 242 CB GLN A 20 5.282 -1.254 14.941 1.00 0.00 C ATOM 243 CG GLN A 20 4.213 -0.189 14.750 1.00 0.00 C ATOM 244 CD GLN A 20 4.190 0.823 15.879 1.00 0.00 C ATOM 245 OE1 GLN A 20 3.226 0.897 16.642 1.00 0.00 O ATOM 246 NE2 GLN A 20 5.254 1.609 15.992 1.00 0.00 N ATOM 0 H GLN A 20 6.362 -3.465 15.089 1.00 0.00 H new ATOM 0 HA GLN A 20 4.507 -2.372 13.278 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.015 -1.876 15.795 1.00 0.00 H new ATOM 0 HB3 GLN A 20 6.228 -0.769 15.183 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.386 0.329 13.806 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.237 -0.668 14.677 1.00 0.00 H new ATOM 0 HE21 GLN A 20 6.031 1.513 15.338 1.00 0.00 H new ATOM 0 HE22 GLN A 20 5.295 2.309 16.733 1.00 0.00 H new ATOM 255 N ASN A 21 5.684 -0.542 11.909 1.00 0.00 N ATOM 256 CA ASN A 21 6.375 0.217 10.874 1.00 0.00 C ATOM 257 C ASN A 21 5.802 1.626 10.758 1.00 0.00 C ATOM 258 O ASN A 21 4.773 1.941 11.357 1.00 0.00 O ATOM 259 CB ASN A 21 6.269 -0.502 9.528 1.00 0.00 C ATOM 260 CG ASN A 21 7.166 -1.723 9.452 1.00 0.00 C ATOM 261 OD1 ASN A 21 8.136 -1.747 8.695 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.843 -2.743 10.237 1.00 0.00 N ATOM 0 H ASN A 21 4.688 -0.337 11.988 1.00 0.00 H new ATOM 0 HA ASN A 21 7.425 0.294 11.155 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.235 -0.803 9.361 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.533 0.190 8.728 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.408 -3.592 10.229 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.029 -2.678 10.849 1.00 0.00 H new ATOM 269 N LYS A 22 6.473 2.470 9.982 1.00 0.00 N ATOM 270 CA LYS A 22 6.031 3.845 9.784 1.00 0.00 C ATOM 271 C LYS A 22 4.911 3.913 8.750 1.00 0.00 C ATOM 272 O LYS A 22 4.948 3.217 7.735 1.00 0.00 O ATOM 273 CB LYS A 22 7.204 4.721 9.339 1.00 0.00 C ATOM 274 CG LYS A 22 8.296 4.852 10.387 1.00 0.00 C ATOM 275 CD LYS A 22 7.987 5.960 11.379 1.00 0.00 C ATOM 276 CE LYS A 22 8.198 7.335 10.763 1.00 0.00 C ATOM 277 NZ LYS A 22 7.772 8.426 11.683 1.00 0.00 N ATOM 0 H LYS A 22 7.326 2.225 9.479 1.00 0.00 H new ATOM 0 HA LYS A 22 5.648 4.217 10.734 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.634 4.303 8.429 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.831 5.714 9.089 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.406 3.907 10.919 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.248 5.056 9.898 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.956 5.867 11.720 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.624 5.852 12.257 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.251 7.463 10.511 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.637 7.406 9.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.932 9.347 11.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.761 8.319 11.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.325 8.375 12.562 1.00 0.00 H new ATOM 291 N ALA A 23 3.919 4.756 9.013 1.00 0.00 N ATOM 292 CA ALA A 23 2.791 4.917 8.103 1.00 0.00 C ATOM 293 C ALA A 23 3.268 5.212 6.685 1.00 0.00 C ATOM 294 O ALA A 23 2.842 4.564 5.730 1.00 0.00 O ATOM 295 CB ALA A 23 1.871 6.025 8.594 1.00 0.00 C ATOM 0 H ALA A 23 3.873 5.339 9.849 1.00 0.00 H new ATOM 0 HA ALA A 23 2.235 3.980 8.084 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.033 6.134 7.905 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.495 5.773 9.586 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.425 6.963 8.643 1.00 0.00 H new ATOM 301 N ASP A 24 4.153 6.194 6.556 1.00 0.00 N ATOM 302 CA ASP A 24 4.688 6.575 5.254 1.00 0.00 C ATOM 303 C ASP A 24 5.135 5.345 4.469 1.00 0.00 C ATOM 304 O ASP A 24 4.862 5.226 3.275 1.00 0.00 O ATOM 305 CB ASP A 24 5.862 7.541 5.424 1.00 0.00 C ATOM 306 CG ASP A 24 6.354 8.092 4.100 1.00 0.00 C ATOM 307 OD1 ASP A 24 5.530 8.232 3.172 1.00 0.00 O ATOM 308 OD2 ASP A 24 7.564 8.382 3.991 1.00 0.00 O ATOM 0 H ASP A 24 4.515 6.741 7.337 1.00 0.00 H new ATOM 0 HA ASP A 24 3.896 7.073 4.695 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.559 8.367 6.068 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.681 7.028 5.928 1.00 0.00 H new ATOM 313 N SER A 25 5.823 4.434 5.149 1.00 0.00 N ATOM 314 CA SER A 25 6.312 3.215 4.515 1.00 0.00 C ATOM 315 C SER A 25 5.158 2.404 3.935 1.00 0.00 C ATOM 316 O SER A 25 4.076 2.336 4.518 1.00 0.00 O ATOM 317 CB SER A 25 7.091 2.368 5.522 1.00 0.00 C ATOM 318 OG SER A 25 8.128 3.120 6.128 1.00 0.00 O ATOM 0 H SER A 25 6.055 4.517 6.139 1.00 0.00 H new ATOM 0 HA SER A 25 6.978 3.500 3.700 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.413 1.994 6.289 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.514 1.498 5.020 1.00 0.00 H new ATOM 0 HG SER A 25 8.610 2.556 6.769 1.00 0.00 H new ATOM 324 N THR A 26 5.396 1.788 2.781 1.00 0.00 N ATOM 325 CA THR A 26 4.378 0.982 2.120 1.00 0.00 C ATOM 326 C THR A 26 4.472 -0.479 2.545 1.00 0.00 C ATOM 327 O THR A 26 3.456 -1.157 2.703 1.00 0.00 O ATOM 328 CB THR A 26 4.501 1.068 0.587 1.00 0.00 C ATOM 329 OG1 THR A 26 5.771 0.557 0.168 1.00 0.00 O ATOM 330 CG2 THR A 26 4.345 2.505 0.111 1.00 0.00 C ATOM 0 H THR A 26 6.286 1.832 2.285 1.00 0.00 H new ATOM 0 HA THR A 26 3.411 1.384 2.422 1.00 0.00 H new ATOM 0 HB THR A 26 3.705 0.468 0.147 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.841 0.614 -0.808 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.436 2.541 -0.975 1.00 0.00 H new ATOM 0 HG22 THR A 26 3.366 2.882 0.406 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.122 3.124 0.560 1.00 0.00 H new ATOM 338 N LYS A 27 5.697 -0.959 2.729 1.00 0.00 N ATOM 339 CA LYS A 27 5.925 -2.340 3.138 1.00 0.00 C ATOM 340 C LYS A 27 6.669 -2.398 4.468 1.00 0.00 C ATOM 341 O LYS A 27 7.099 -1.371 4.996 1.00 0.00 O ATOM 342 CB LYS A 27 6.718 -3.087 2.064 1.00 0.00 C ATOM 343 CG LYS A 27 8.194 -2.728 2.039 1.00 0.00 C ATOM 344 CD LYS A 27 8.475 -1.592 1.070 1.00 0.00 C ATOM 345 CE LYS A 27 8.784 -2.113 -0.326 1.00 0.00 C ATOM 346 NZ LYS A 27 7.546 -2.487 -1.065 1.00 0.00 N ATOM 0 H LYS A 27 6.548 -0.412 2.601 1.00 0.00 H new ATOM 0 HA LYS A 27 4.955 -2.820 3.264 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.616 -4.160 2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.284 -2.872 1.088 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.517 -2.442 3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.778 -3.603 1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.613 -0.926 1.028 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.316 -1.002 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.325 -1.351 -0.887 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.440 -2.981 -0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.749 -2.526 -2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.217 -3.419 -0.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.807 -1.778 -0.886 1.00 0.00 H new ATOM 360 N CYS A 28 6.820 -3.604 5.005 1.00 0.00 N ATOM 361 CA CYS A 28 7.513 -3.796 6.273 1.00 0.00 C ATOM 362 C CYS A 28 9.001 -3.485 6.132 1.00 0.00 C ATOM 363 O CYS A 28 9.486 -3.200 5.036 1.00 0.00 O ATOM 364 CB CYS A 28 7.326 -5.232 6.768 1.00 0.00 C ATOM 365 SG CYS A 28 7.444 -5.416 8.576 1.00 0.00 S ATOM 0 H CYS A 28 6.471 -4.464 4.581 1.00 0.00 H new ATOM 0 HA CYS A 28 7.083 -3.109 7.001 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.352 -5.594 6.439 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.077 -5.867 6.299 1.00 0.00 H new ATOM 0 HG CYS A 28 6.623 -6.342 8.972 1.00 0.00 H new ATOM 370 N LEU A 29 9.720 -3.542 7.247 1.00 0.00 N ATOM 371 CA LEU A 29 11.152 -3.267 7.249 1.00 0.00 C ATOM 372 C LEU A 29 11.946 -4.515 7.622 1.00 0.00 C ATOM 373 O LEU A 29 13.056 -4.725 7.135 1.00 0.00 O ATOM 374 CB LEU A 29 11.473 -2.134 8.226 1.00 0.00 C ATOM 375 CG LEU A 29 11.495 -2.512 9.708 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.491 -1.647 10.464 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.105 -2.381 10.312 1.00 0.00 C ATOM 0 H LEU A 29 9.335 -3.776 8.162 1.00 0.00 H new ATOM 0 HA LEU A 29 11.439 -2.963 6.242 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.446 -1.719 7.963 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.739 -1.340 8.085 1.00 0.00 H new ATOM 0 HG LEU A 29 11.810 -3.552 9.794 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.493 -1.930 11.517 1.00 0.00 H new ATOM 0 HD12 LEU A 29 13.488 -1.791 10.047 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.207 -0.599 10.371 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.139 -2.654 11.367 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.762 -1.351 10.215 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.417 -3.044 9.788 1.00 0.00 H new ATOM 389 N ALA A 30 11.367 -5.342 8.487 1.00 0.00 N ATOM 390 CA ALA A 30 12.018 -6.571 8.922 1.00 0.00 C ATOM 391 C ALA A 30 11.828 -7.685 7.898 1.00 0.00 C ATOM 392 O ALA A 30 12.772 -8.399 7.560 1.00 0.00 O ATOM 393 CB ALA A 30 11.481 -7.002 10.279 1.00 0.00 C ATOM 0 H ALA A 30 10.448 -5.183 8.900 1.00 0.00 H new ATOM 0 HA ALA A 30 13.086 -6.374 9.012 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.976 -7.921 10.591 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.674 -6.219 11.012 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.407 -7.175 10.207 1.00 0.00 H new ATOM 399 N CYS A 31 10.601 -7.828 7.407 1.00 0.00 N ATOM 400 CA CYS A 31 10.286 -8.856 6.422 1.00 0.00 C ATOM 401 C CYS A 31 9.977 -8.231 5.065 1.00 0.00 C ATOM 402 O CYS A 31 9.910 -8.927 4.052 1.00 0.00 O ATOM 403 CB CYS A 31 9.096 -9.695 6.893 1.00 0.00 C ATOM 404 SG CYS A 31 7.523 -8.779 6.963 1.00 0.00 S ATOM 0 H CYS A 31 9.809 -7.245 7.675 1.00 0.00 H new ATOM 0 HA CYS A 31 11.157 -9.502 6.315 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.978 -10.547 6.224 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.316 -10.095 7.883 1.00 0.00 H new ATOM 0 HG CYS A 31 7.686 -7.690 7.654 1.00 0.00 H new ATOM 409 N GLU A 32 9.791 -6.915 5.053 1.00 0.00 N ATOM 410 CA GLU A 32 9.489 -6.197 3.821 1.00 0.00 C ATOM 411 C GLU A 32 8.247 -6.773 3.146 1.00 0.00 C ATOM 412 O GLU A 32 8.228 -6.986 1.934 1.00 0.00 O ATOM 413 CB GLU A 32 10.680 -6.262 2.862 1.00 0.00 C ATOM 414 CG GLU A 32 11.926 -5.573 3.391 1.00 0.00 C ATOM 415 CD GLU A 32 13.090 -5.646 2.422 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.210 -4.742 1.569 1.00 0.00 O ATOM 417 OE2 GLU A 32 13.881 -6.608 2.517 1.00 0.00 O ATOM 0 H GLU A 32 9.844 -6.324 5.883 1.00 0.00 H new ATOM 0 HA GLU A 32 9.293 -5.156 4.076 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.913 -7.307 2.656 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.397 -5.805 1.914 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.697 -4.528 3.600 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.216 -6.031 4.336 1.00 0.00 H new ATOM 424 N SER A 33 7.212 -7.024 3.941 1.00 0.00 N ATOM 425 CA SER A 33 5.967 -7.579 3.423 1.00 0.00 C ATOM 426 C SER A 33 4.990 -6.468 3.050 1.00 0.00 C ATOM 427 O SER A 33 4.886 -5.459 3.747 1.00 0.00 O ATOM 428 CB SER A 33 5.329 -8.509 4.457 1.00 0.00 C ATOM 429 OG SER A 33 4.776 -7.771 5.534 1.00 0.00 O ATOM 0 H SER A 33 7.211 -6.852 4.946 1.00 0.00 H new ATOM 0 HA SER A 33 6.199 -8.151 2.525 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.550 -9.105 3.983 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.077 -9.205 4.835 1.00 0.00 H new ATOM 0 HG SER A 33 5.415 -7.748 6.277 1.00 0.00 H new ATOM 435 N ALA A 34 4.276 -6.662 1.946 1.00 0.00 N ATOM 436 CA ALA A 34 3.307 -5.679 1.481 1.00 0.00 C ATOM 437 C ALA A 34 2.253 -5.399 2.547 1.00 0.00 C ATOM 438 O ALA A 34 1.585 -6.313 3.030 1.00 0.00 O ATOM 439 CB ALA A 34 2.646 -6.156 0.196 1.00 0.00 C ATOM 0 H ALA A 34 4.351 -7.492 1.357 1.00 0.00 H new ATOM 0 HA ALA A 34 3.839 -4.749 1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.924 -5.412 -0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.405 -6.298 -0.573 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.134 -7.101 0.379 1.00 0.00 H new ATOM 445 N LYS A 35 2.110 -4.129 2.912 1.00 0.00 N ATOM 446 CA LYS A 35 1.138 -3.728 3.922 1.00 0.00 C ATOM 447 C LYS A 35 -0.262 -4.208 3.551 1.00 0.00 C ATOM 448 O LYS A 35 -0.674 -4.157 2.392 1.00 0.00 O ATOM 449 CB LYS A 35 1.140 -2.206 4.085 1.00 0.00 C ATOM 450 CG LYS A 35 0.226 -1.712 5.193 1.00 0.00 C ATOM 451 CD LYS A 35 0.050 -0.204 5.139 1.00 0.00 C ATOM 452 CE LYS A 35 -1.153 0.247 5.954 1.00 0.00 C ATOM 453 NZ LYS A 35 -2.431 -0.259 5.382 1.00 0.00 N ATOM 0 H LYS A 35 2.655 -3.360 2.523 1.00 0.00 H new ATOM 0 HA LYS A 35 1.423 -4.189 4.868 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.157 -1.872 4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.837 -1.748 3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.747 -2.196 5.107 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.639 -1.997 6.161 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.950 0.282 5.517 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.072 0.112 4.103 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.049 -0.106 6.980 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.178 1.336 5.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.215 0.349 5.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.375 -0.249 4.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.597 -1.232 5.710 1.00 0.00 H new ATOM 467 N PRO A 36 -1.011 -4.683 4.556 1.00 0.00 N ATOM 468 CA PRO A 36 -2.377 -5.179 4.359 1.00 0.00 C ATOM 469 C PRO A 36 -3.358 -4.060 4.027 1.00 0.00 C ATOM 470 O PRO A 36 -3.936 -3.442 4.920 1.00 0.00 O ATOM 471 CB PRO A 36 -2.723 -5.809 5.710 1.00 0.00 C ATOM 472 CG PRO A 36 -1.857 -5.100 6.693 1.00 0.00 C ATOM 473 CD PRO A 36 -0.584 -4.772 5.962 1.00 0.00 C ATOM 0 HA PRO A 36 -2.442 -5.872 3.520 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.779 -5.680 5.948 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.525 -6.881 5.709 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.342 -4.195 7.058 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.658 -5.728 7.562 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.151 -3.834 6.310 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.172 -5.545 6.104 1.00 0.00 H new