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 87:sc= 1.05 USER MOD Set 1.2: A 17 CYS SG : rot -47:sc= -2.19! USER MOD Set 1.3: A 21 ASN : amide:sc= -1.88! K(o=-1.3!,f=-3.2) USER MOD Set 1.4: A 28 CYS SG : rot 141:sc= 0.81 USER MOD Set 1.5: A 31 CYS SG : rot -42:sc= -0.163 USER MOD Set 1.6: A 33 SER OG : rot -101:sc= 1.03 USER MOD Set 2.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 2.2: 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 -170:sc= -0.974 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= -0.0308 (180deg=-0.861) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N SER A 11 0.949 4.325 12.668 1.00 0.00 N ATOM 103 CA SER A 11 1.802 3.175 12.387 1.00 0.00 C ATOM 104 C SER A 11 0.970 1.905 12.237 1.00 0.00 C ATOM 105 O SER A 11 0.002 1.695 12.968 1.00 0.00 O ATOM 106 CB SER A 11 2.833 2.994 13.503 1.00 0.00 C ATOM 107 OG SER A 11 2.222 2.522 14.691 1.00 0.00 O ATOM 0 HA SER A 11 2.322 3.360 11.447 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.601 2.291 13.182 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.331 3.943 13.699 1.00 0.00 H new ATOM 0 HG SER A 11 2.902 2.413 15.388 1.00 0.00 H new ATOM 113 N TRP A 12 1.354 1.063 11.285 1.00 0.00 N ATOM 114 CA TRP A 12 0.644 -0.187 11.039 1.00 0.00 C ATOM 115 C TRP A 12 1.531 -1.387 11.350 1.00 0.00 C ATOM 116 O TRP A 12 2.491 -1.664 10.631 1.00 0.00 O ATOM 117 CB TRP A 12 0.170 -0.250 9.586 1.00 0.00 C ATOM 118 CG TRP A 12 1.282 -0.103 8.592 1.00 0.00 C ATOM 119 CD1 TRP A 12 1.790 1.065 8.097 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.021 -1.160 7.970 1.00 0.00 C ATOM 121 NE1 TRP A 12 2.801 0.797 7.206 1.00 0.00 N ATOM 122 CE2 TRP A 12 2.962 -0.560 7.110 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.980 -2.554 8.056 1.00 0.00 C ATOM 124 CZ2 TRP A 12 3.852 -1.308 6.344 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.864 -3.294 7.295 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.790 -2.671 6.448 1.00 0.00 C ATOM 0 H TRP A 12 2.153 1.223 10.671 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.223 -0.220 11.699 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.335 -1.201 9.417 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.565 0.536 9.417 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.447 2.053 8.366 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.344 1.495 6.698 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.270 -3.044 8.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.566 -0.829 5.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.841 -4.372 7.354 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.468 -3.278 5.866 1.00 0.00 H new ATOM 137 N ASP A 13 1.203 -2.097 12.424 1.00 0.00 N ATOM 138 CA ASP A 13 1.969 -3.270 12.829 1.00 0.00 C ATOM 139 C ASP A 13 1.855 -4.380 11.789 1.00 0.00 C ATOM 140 O ASP A 13 0.754 -4.746 11.374 1.00 0.00 O ATOM 141 CB ASP A 13 1.487 -3.776 14.189 1.00 0.00 C ATOM 142 CG ASP A 13 1.572 -5.285 14.308 1.00 0.00 C ATOM 143 OD1 ASP A 13 2.634 -5.789 14.730 1.00 0.00 O ATOM 144 OD2 ASP A 13 0.575 -5.963 13.980 1.00 0.00 O ATOM 0 H ASP A 13 0.412 -1.881 13.030 1.00 0.00 H new ATOM 0 HA ASP A 13 3.016 -2.979 12.909 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.085 -3.318 14.977 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.456 -3.459 14.347 1.00 0.00 H new ATOM 149 N CYS A 14 2.998 -4.912 11.370 1.00 0.00 N ATOM 150 CA CYS A 14 3.027 -5.979 10.377 1.00 0.00 C ATOM 151 C CYS A 14 2.216 -7.182 10.848 1.00 0.00 C ATOM 152 O CYS A 14 2.023 -7.382 12.047 1.00 0.00 O ATOM 153 CB CYS A 14 4.470 -6.402 10.095 1.00 0.00 C ATOM 154 SG CYS A 14 4.670 -7.406 8.588 1.00 0.00 S ATOM 0 H CYS A 14 3.917 -4.621 11.703 1.00 0.00 H new ATOM 0 HA CYS A 14 2.580 -5.599 9.458 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.089 -5.509 10.008 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.845 -6.968 10.948 1.00 0.00 H new ATOM 0 HG CYS A 14 4.819 -6.623 7.561 1.00 0.00 H new ATOM 159 N GLU A 15 1.743 -7.980 9.895 1.00 0.00 N ATOM 160 CA GLU A 15 0.952 -9.163 10.213 1.00 0.00 C ATOM 161 C GLU A 15 1.752 -10.437 9.959 1.00 0.00 C ATOM 162 O GLU A 15 1.266 -11.545 10.187 1.00 0.00 O ATOM 163 CB GLU A 15 -0.334 -9.182 9.384 1.00 0.00 C ATOM 164 CG GLU A 15 -1.222 -7.970 9.610 1.00 0.00 C ATOM 165 CD GLU A 15 -2.694 -8.282 9.422 1.00 0.00 C ATOM 166 OE1 GLU A 15 -3.017 -9.113 8.547 1.00 0.00 O ATOM 167 OE2 GLU A 15 -3.523 -7.695 10.149 1.00 0.00 O ATOM 0 H GLU A 15 1.894 -7.829 8.898 1.00 0.00 H new ATOM 0 HA GLU A 15 0.693 -9.122 11.271 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.074 -9.239 8.327 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.897 -10.084 9.623 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.061 -7.589 10.619 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.931 -7.178 8.920 1.00 0.00 H new ATOM 174 N LEU A 16 2.983 -10.271 9.486 1.00 0.00 N ATOM 175 CA LEU A 16 3.852 -11.407 9.201 1.00 0.00 C ATOM 176 C LEU A 16 4.902 -11.578 10.294 1.00 0.00 C ATOM 177 O LEU A 16 5.184 -12.695 10.730 1.00 0.00 O ATOM 178 CB LEU A 16 4.536 -11.223 7.845 1.00 0.00 C ATOM 179 CG LEU A 16 4.883 -12.505 7.088 1.00 0.00 C ATOM 180 CD1 LEU A 16 5.828 -13.370 7.908 1.00 0.00 C ATOM 181 CD2 LEU A 16 3.619 -13.277 6.739 1.00 0.00 C ATOM 0 H LEU A 16 3.401 -9.361 9.292 1.00 0.00 H new ATOM 0 HA LEU A 16 3.236 -12.306 9.172 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.888 -10.616 7.213 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.454 -10.656 7.998 1.00 0.00 H new ATOM 0 HG LEU A 16 5.386 -12.231 6.160 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.064 -14.278 7.353 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.746 -12.818 8.107 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.352 -13.635 8.852 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.885 -14.187 6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.088 -13.539 7.654 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.977 -12.659 6.112 1.00 0.00 H new ATOM 193 N CYS A 17 5.476 -10.464 10.736 1.00 0.00 N ATOM 194 CA CYS A 17 6.493 -10.489 11.779 1.00 0.00 C ATOM 195 C CYS A 17 6.028 -9.717 13.011 1.00 0.00 C ATOM 196 O CYS A 17 6.636 -9.804 14.079 1.00 0.00 O ATOM 197 CB CYS A 17 7.804 -9.896 11.258 1.00 0.00 C ATOM 198 SG CYS A 17 7.673 -8.161 10.720 1.00 0.00 S ATOM 0 H CYS A 17 5.253 -9.532 10.387 1.00 0.00 H new ATOM 0 HA CYS A 17 6.660 -11.528 12.063 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.559 -9.966 12.041 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.156 -10.499 10.421 1.00 0.00 H new ATOM 0 HG CYS A 17 6.630 -8.021 9.957 1.00 0.00 H new ATOM 203 N LEU A 18 4.946 -8.962 12.855 1.00 0.00 N ATOM 204 CA LEU A 18 4.397 -8.174 13.954 1.00 0.00 C ATOM 205 C LEU A 18 5.398 -7.123 14.423 1.00 0.00 C ATOM 206 O LEU A 18 5.646 -6.977 15.620 1.00 0.00 O ATOM 207 CB LEU A 18 4.015 -9.087 15.120 1.00 0.00 C ATOM 208 CG LEU A 18 2.622 -9.715 15.053 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.401 -10.651 16.231 1.00 0.00 C ATOM 210 CD2 LEU A 18 1.551 -8.634 15.019 1.00 0.00 C ATOM 0 H LEU A 18 4.431 -8.879 11.978 1.00 0.00 H new ATOM 0 HA LEU A 18 3.504 -7.663 13.593 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.750 -9.889 15.183 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.089 -8.513 16.044 1.00 0.00 H new ATOM 0 HG LEU A 18 2.551 -10.298 14.135 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.405 -11.088 16.166 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.148 -11.445 16.210 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.492 -10.092 17.162 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.566 -9.099 14.971 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.621 -8.024 15.920 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.698 -8.004 14.142 1.00 0.00 H new ATOM 222 N VAL A 19 5.969 -6.391 13.471 1.00 0.00 N ATOM 223 CA VAL A 19 6.941 -5.351 13.787 1.00 0.00 C ATOM 224 C VAL A 19 6.410 -3.972 13.412 1.00 0.00 C ATOM 225 O VAL A 19 5.903 -3.771 12.309 1.00 0.00 O ATOM 226 CB VAL A 19 8.276 -5.590 13.058 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.258 -4.468 13.359 1.00 0.00 C ATOM 228 CG2 VAL A 19 8.861 -6.940 13.448 1.00 0.00 C ATOM 0 H VAL A 19 5.775 -6.499 12.475 1.00 0.00 H new ATOM 0 HA VAL A 19 7.111 -5.392 14.863 1.00 0.00 H new ATOM 0 HB VAL A 19 8.087 -5.597 11.984 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.195 -4.655 12.835 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.839 -3.519 13.026 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.444 -4.426 14.432 1.00 0.00 H new ATOM 0 HG21 VAL A 19 9.804 -7.093 12.924 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.036 -6.964 14.524 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.162 -7.731 13.176 1.00 0.00 H new ATOM 238 N GLN A 20 6.531 -3.025 14.337 1.00 0.00 N ATOM 239 CA GLN A 20 6.063 -1.664 14.103 1.00 0.00 C ATOM 240 C GLN A 20 6.628 -1.111 12.799 1.00 0.00 C ATOM 241 O GLN A 20 7.781 -1.366 12.453 1.00 0.00 O ATOM 242 CB GLN A 20 6.460 -0.758 15.270 1.00 0.00 C ATOM 243 CG GLN A 20 6.082 0.700 15.064 1.00 0.00 C ATOM 244 CD GLN A 20 6.020 1.476 16.364 1.00 0.00 C ATOM 245 OE1 GLN A 20 4.968 1.992 16.743 1.00 0.00 O ATOM 246 NE2 GLN A 20 7.150 1.562 17.057 1.00 0.00 N ATOM 0 H GLN A 20 6.949 -3.175 15.255 1.00 0.00 H new ATOM 0 HA GLN A 20 4.976 -1.689 14.025 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.985 -1.123 16.180 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.537 -0.827 15.423 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.808 1.169 14.400 1.00 0.00 H new ATOM 0 HG3 GLN A 20 5.113 0.753 14.567 1.00 0.00 H new ATOM 0 HE21 GLN A 20 7.999 1.119 16.705 1.00 0.00 H new ATOM 0 HE22 GLN A 20 7.169 2.071 17.941 1.00 0.00 H new ATOM 255 N ASN A 21 5.808 -0.352 12.079 1.00 0.00 N ATOM 256 CA ASN A 21 6.226 0.237 10.812 1.00 0.00 C ATOM 257 C ASN A 21 5.667 1.648 10.657 1.00 0.00 C ATOM 258 O ASN A 21 4.586 1.958 11.158 1.00 0.00 O ATOM 259 CB ASN A 21 5.767 -0.637 9.643 1.00 0.00 C ATOM 260 CG ASN A 21 6.592 -1.903 9.508 1.00 0.00 C ATOM 261 OD1 ASN A 21 7.731 -1.867 9.043 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.019 -3.029 9.916 1.00 0.00 N ATOM 0 H ASN A 21 4.850 -0.130 12.351 1.00 0.00 H new ATOM 0 HA ASN A 21 7.314 0.294 10.808 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.719 -0.903 9.781 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.831 -0.064 8.718 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.526 -3.912 9.850 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.072 -3.011 10.295 1.00 0.00 H new ATOM 269 N LYS A 22 6.410 2.499 9.959 1.00 0.00 N ATOM 270 CA LYS A 22 5.990 3.877 9.735 1.00 0.00 C ATOM 271 C LYS A 22 4.753 3.931 8.845 1.00 0.00 C ATOM 272 O LYS A 22 4.596 3.116 7.935 1.00 0.00 O ATOM 273 CB LYS A 22 7.125 4.682 9.099 1.00 0.00 C ATOM 274 CG LYS A 22 8.283 4.953 10.043 1.00 0.00 C ATOM 275 CD LYS A 22 7.941 6.041 11.047 1.00 0.00 C ATOM 276 CE LYS A 22 9.191 6.602 11.708 1.00 0.00 C ATOM 277 NZ LYS A 22 9.824 7.668 10.884 1.00 0.00 N ATOM 0 H LYS A 22 7.307 2.258 9.538 1.00 0.00 H new ATOM 0 HA LYS A 22 5.740 4.315 10.701 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.497 4.143 8.227 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.729 5.632 8.742 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.544 4.037 10.573 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.160 5.250 9.468 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.402 6.844 10.545 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.275 5.638 11.809 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.934 7.005 12.688 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.907 5.797 11.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.672 8.024 11.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.093 7.278 9.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.150 8.448 10.748 1.00 0.00 H new ATOM 291 N ALA A 23 3.878 4.895 9.111 1.00 0.00 N ATOM 292 CA ALA A 23 2.658 5.057 8.331 1.00 0.00 C ATOM 293 C ALA A 23 2.972 5.223 6.848 1.00 0.00 C ATOM 294 O ALA A 23 2.566 4.405 6.022 1.00 0.00 O ATOM 295 CB ALA A 23 1.859 6.248 8.840 1.00 0.00 C ATOM 0 H ALA A 23 3.992 5.576 9.862 1.00 0.00 H new ATOM 0 HA ALA A 23 2.059 4.154 8.450 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.950 6.357 8.248 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.594 6.088 9.885 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.460 7.153 8.752 1.00 0.00 H new ATOM 301 N ASP A 24 3.695 6.287 6.517 1.00 0.00 N ATOM 302 CA ASP A 24 4.064 6.560 5.133 1.00 0.00 C ATOM 303 C ASP A 24 4.542 5.289 4.437 1.00 0.00 C ATOM 304 O ASP A 24 4.161 5.011 3.300 1.00 0.00 O ATOM 305 CB ASP A 24 5.155 7.630 5.075 1.00 0.00 C ATOM 306 CG ASP A 24 4.602 9.031 5.249 1.00 0.00 C ATOM 307 OD1 ASP A 24 3.837 9.251 6.210 1.00 0.00 O ATOM 308 OD2 ASP A 24 4.934 9.907 4.423 1.00 0.00 O ATOM 0 H ASP A 24 4.037 6.975 7.188 1.00 0.00 H new ATOM 0 HA ASP A 24 3.179 6.927 4.613 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.893 7.435 5.853 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.674 7.564 4.119 1.00 0.00 H new ATOM 313 N SER A 25 5.381 4.523 5.127 1.00 0.00 N ATOM 314 CA SER A 25 5.916 3.285 4.573 1.00 0.00 C ATOM 315 C SER A 25 4.790 2.359 4.125 1.00 0.00 C ATOM 316 O SER A 25 3.768 2.232 4.801 1.00 0.00 O ATOM 317 CB SER A 25 6.794 2.576 5.607 1.00 0.00 C ATOM 318 OG SER A 25 7.784 3.450 6.120 1.00 0.00 O ATOM 0 H SER A 25 5.705 4.738 6.070 1.00 0.00 H new ATOM 0 HA SER A 25 6.523 3.538 3.703 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.173 2.205 6.423 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.271 1.709 5.150 1.00 0.00 H new ATOM 0 HG SER A 25 8.426 2.939 6.655 1.00 0.00 H new ATOM 324 N THR A 26 4.983 1.712 2.980 1.00 0.00 N ATOM 325 CA THR A 26 3.985 0.798 2.440 1.00 0.00 C ATOM 326 C THR A 26 4.372 -0.654 2.697 1.00 0.00 C ATOM 327 O THR A 26 3.517 -1.494 2.979 1.00 0.00 O ATOM 328 CB THR A 26 3.794 1.006 0.926 1.00 0.00 C ATOM 329 OG1 THR A 26 2.742 0.162 0.444 1.00 0.00 O ATOM 330 CG2 THR A 26 5.080 0.702 0.171 1.00 0.00 C ATOM 0 H THR A 26 5.823 1.805 2.408 1.00 0.00 H new ATOM 0 HA THR A 26 3.047 1.017 2.951 1.00 0.00 H new ATOM 0 HB THR A 26 3.529 2.050 0.756 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.626 0.301 -0.519 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.920 0.856 -0.896 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.872 1.365 0.519 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.370 -0.334 0.349 1.00 0.00 H new ATOM 338 N LYS A 27 5.665 -0.943 2.600 1.00 0.00 N ATOM 339 CA LYS A 27 6.166 -2.294 2.824 1.00 0.00 C ATOM 340 C LYS A 27 6.922 -2.381 4.147 1.00 0.00 C ATOM 341 O LYS A 27 7.556 -1.416 4.575 1.00 0.00 O ATOM 342 CB LYS A 27 7.081 -2.718 1.673 1.00 0.00 C ATOM 343 CG LYS A 27 8.290 -1.816 1.493 1.00 0.00 C ATOM 344 CD LYS A 27 9.420 -2.535 0.774 1.00 0.00 C ATOM 345 CE LYS A 27 9.170 -2.607 -0.724 1.00 0.00 C ATOM 346 NZ LYS A 27 8.307 -3.765 -1.088 1.00 0.00 N ATOM 0 H LYS A 27 6.386 -0.259 2.368 1.00 0.00 H new ATOM 0 HA LYS A 27 5.311 -2.969 2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.422 -3.738 1.848 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.505 -2.729 0.747 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.003 -0.930 0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.638 -1.473 2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.360 -2.017 0.963 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.525 -3.543 1.175 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.698 -1.683 -1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.123 -2.685 -1.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.586 -4.125 -2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.419 -4.518 -0.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.313 -3.462 -1.116 1.00 0.00 H new ATOM 360 N CYS A 28 6.851 -3.542 4.788 1.00 0.00 N ATOM 361 CA CYS A 28 7.529 -3.756 6.061 1.00 0.00 C ATOM 362 C CYS A 28 9.028 -3.505 5.927 1.00 0.00 C ATOM 363 O CYS A 28 9.556 -3.404 4.819 1.00 0.00 O ATOM 364 CB CYS A 28 7.282 -5.181 6.560 1.00 0.00 C ATOM 365 SG CYS A 28 7.734 -5.446 8.305 1.00 0.00 S ATOM 0 H CYS A 28 6.330 -4.350 4.447 1.00 0.00 H new ATOM 0 HA CYS A 28 7.123 -3.049 6.785 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.227 -5.423 6.428 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.849 -5.875 5.939 1.00 0.00 H new ATOM 0 HG CYS A 28 6.849 -6.212 8.871 1.00 0.00 H new ATOM 370 N LEU A 29 9.709 -3.405 7.064 1.00 0.00 N ATOM 371 CA LEU A 29 11.148 -3.166 7.075 1.00 0.00 C ATOM 372 C LEU A 29 11.900 -4.396 7.573 1.00 0.00 C ATOM 373 O LEU A 29 13.034 -4.649 7.166 1.00 0.00 O ATOM 374 CB LEU A 29 11.477 -1.960 7.958 1.00 0.00 C ATOM 375 CG LEU A 29 10.930 -2.004 9.385 1.00 0.00 C ATOM 376 CD1 LEU A 29 11.933 -2.661 10.321 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.587 -0.602 9.867 1.00 0.00 C ATOM 0 H LEU A 29 9.288 -3.486 7.989 1.00 0.00 H new ATOM 0 HA LEU A 29 11.466 -2.958 6.053 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.561 -1.857 8.009 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.094 -1.063 7.471 1.00 0.00 H new ATOM 0 HG LEU A 29 10.018 -2.601 9.386 1.00 0.00 H new ATOM 0 HD11 LEU A 29 11.527 -2.683 11.332 1.00 0.00 H new ATOM 0 HD12 LEU A 29 12.130 -3.680 9.986 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.862 -2.091 10.316 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.199 -0.652 10.884 1.00 0.00 H new ATOM 0 HD22 LEU A 29 11.483 0.018 9.850 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.832 -0.166 9.212 1.00 0.00 H new ATOM 389 N ALA A 30 11.261 -5.158 8.454 1.00 0.00 N ATOM 390 CA ALA A 30 11.868 -6.363 9.004 1.00 0.00 C ATOM 391 C ALA A 30 11.842 -7.503 7.991 1.00 0.00 C ATOM 392 O ALA A 30 12.887 -7.967 7.536 1.00 0.00 O ATOM 393 CB ALA A 30 11.156 -6.776 10.284 1.00 0.00 C ATOM 0 H ALA A 30 10.323 -4.962 8.802 1.00 0.00 H new ATOM 0 HA ALA A 30 12.910 -6.141 9.236 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.620 -7.678 10.684 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.231 -5.973 11.018 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.106 -6.973 10.069 1.00 0.00 H new ATOM 399 N CYS A 31 10.640 -7.950 7.641 1.00 0.00 N ATOM 400 CA CYS A 31 10.477 -9.036 6.682 1.00 0.00 C ATOM 401 C CYS A 31 10.339 -8.492 5.263 1.00 0.00 C ATOM 402 O CYS A 31 10.482 -9.230 4.289 1.00 0.00 O ATOM 403 CB CYS A 31 9.250 -9.878 7.038 1.00 0.00 C ATOM 404 SG CYS A 31 7.673 -8.972 6.944 1.00 0.00 S ATOM 0 H CYS A 31 9.764 -7.576 8.008 1.00 0.00 H new ATOM 0 HA CYS A 31 11.367 -9.664 6.727 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.204 -10.736 6.367 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.372 -10.269 8.048 1.00 0.00 H new ATOM 0 HG CYS A 31 7.821 -7.789 7.462 1.00 0.00 H new ATOM 409 N GLU A 32 10.062 -7.196 5.156 1.00 0.00 N ATOM 410 CA GLU A 32 9.905 -6.555 3.856 1.00 0.00 C ATOM 411 C GLU A 32 8.686 -7.105 3.121 1.00 0.00 C ATOM 412 O GLU A 32 8.672 -7.185 1.893 1.00 0.00 O ATOM 413 CB GLU A 32 11.161 -6.758 3.007 1.00 0.00 C ATOM 414 CG GLU A 32 12.429 -6.234 3.660 1.00 0.00 C ATOM 415 CD GLU A 32 13.682 -6.880 3.103 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.737 -7.111 1.877 1.00 0.00 O ATOM 417 OE2 GLU A 32 14.609 -7.155 3.895 1.00 0.00 O ATOM 0 H GLU A 32 9.942 -6.571 5.953 1.00 0.00 H new ATOM 0 HA GLU A 32 9.756 -5.488 4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.282 -7.821 2.801 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.025 -6.260 2.047 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.487 -5.155 3.518 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.380 -6.412 4.734 1.00 0.00 H new ATOM 424 N SER A 33 7.664 -7.484 3.882 1.00 0.00 N ATOM 425 CA SER A 33 6.443 -8.032 3.305 1.00 0.00 C ATOM 426 C SER A 33 5.544 -6.918 2.777 1.00 0.00 C ATOM 427 O SER A 33 5.864 -5.736 2.902 1.00 0.00 O ATOM 428 CB SER A 33 5.688 -8.861 4.346 1.00 0.00 C ATOM 429 OG SER A 33 5.157 -8.035 5.368 1.00 0.00 O ATOM 0 H SER A 33 7.658 -7.421 4.900 1.00 0.00 H new ATOM 0 HA SER A 33 6.723 -8.676 2.471 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.881 -9.411 3.862 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.359 -9.600 4.783 1.00 0.00 H new ATOM 0 HG SER A 33 5.729 -8.089 6.162 1.00 0.00 H new ATOM 435 N ALA A 34 4.418 -7.304 2.186 1.00 0.00 N ATOM 436 CA ALA A 34 3.472 -6.338 1.640 1.00 0.00 C ATOM 437 C ALA A 34 2.403 -5.977 2.666 1.00 0.00 C ATOM 438 O ALA A 34 1.769 -6.855 3.253 1.00 0.00 O ATOM 439 CB ALA A 34 2.829 -6.887 0.375 1.00 0.00 C ATOM 0 H ALA A 34 4.139 -8.278 2.073 1.00 0.00 H new ATOM 0 HA ALA A 34 4.020 -5.430 1.391 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.125 -6.156 -0.022 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.601 -7.088 -0.368 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.300 -7.811 0.607 1.00 0.00 H new ATOM 445 N LYS A 35 2.208 -4.681 2.879 1.00 0.00 N ATOM 446 CA LYS A 35 1.216 -4.202 3.834 1.00 0.00 C ATOM 447 C LYS A 35 -0.199 -4.463 3.325 1.00 0.00 C ATOM 448 O LYS A 35 -0.490 -4.337 2.136 1.00 0.00 O ATOM 449 CB LYS A 35 1.407 -2.707 4.095 1.00 0.00 C ATOM 450 CG LYS A 35 0.324 -2.097 4.968 1.00 0.00 C ATOM 451 CD LYS A 35 0.106 -0.629 4.643 1.00 0.00 C ATOM 452 CE LYS A 35 -1.034 -0.041 5.460 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.405 1.323 4.993 1.00 0.00 N ATOM 0 H LYS A 35 2.725 -3.942 2.402 1.00 0.00 H new ATOM 0 HA LYS A 35 1.355 -4.747 4.767 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.375 -2.551 4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.432 -2.181 3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.608 -2.644 4.828 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.600 -2.201 6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.022 -0.072 4.840 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.112 -0.519 3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.903 -0.696 5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.744 0.001 6.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.185 1.689 5.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.583 1.955 5.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.706 1.280 3.998 1.00 0.00 H new ATOM 467 N PRO A 36 -1.101 -4.835 4.246 1.00 0.00 N ATOM 468 CA PRO A 36 -2.500 -5.119 3.914 1.00 0.00 C ATOM 469 C PRO A 36 -3.270 -3.862 3.525 1.00 0.00 C ATOM 470 O PRO A 36 -3.618 -3.046 4.377 1.00 0.00 O ATOM 471 CB PRO A 36 -3.060 -5.708 5.211 1.00 0.00 C ATOM 472 CG PRO A 36 -2.194 -5.149 6.286 1.00 0.00 C ATOM 473 CD PRO A 36 -0.824 -5.005 5.682 1.00 0.00 C ATOM 0 HA PRO A 36 -2.588 -5.784 3.055 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.103 -5.426 5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.023 -6.797 5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.572 -4.186 6.630 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.171 -5.810 7.152 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.292 -4.147 6.093 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.207 -5.883 5.871 1.00 0.00 H new