USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 184 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 -168:sc= 0.592 USER MOD Set 1.2: A 17 CYS SG : rot -101:sc= -2.81 USER MOD Set 1.3: A 21 ASN : amide:sc= -2.51 K(o=-3.9,f=-5.2) USER MOD Set 1.4: A 28 CYS SG : rot 136:sc= -1.41 USER MOD Set 1.5: A 31 CYS SG : rot -49:sc= 1.14 USER MOD Set 1.6: A 33 THR OG1 : rot 110:sc= 1.11 USER MOD Single : A 11 THR OG1 : rot -33:sc= 0.164 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.0299 X(o=-0.03,f=-0.0023) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.289 4.397 7.481 1.00 0.00 N ATOM 109 CA THR A 11 2.055 3.178 7.257 1.00 0.00 C ATOM 110 C THR A 11 1.181 1.940 7.428 1.00 0.00 C ATOM 111 O THR A 11 0.285 1.914 8.271 1.00 0.00 O ATOM 112 CB THR A 11 3.253 3.083 8.221 1.00 0.00 C ATOM 113 OG1 THR A 11 2.815 3.284 9.569 1.00 0.00 O ATOM 114 CG2 THR A 11 4.315 4.113 7.867 1.00 0.00 C ATOM 0 HA THR A 11 2.424 3.220 6.232 1.00 0.00 H new ATOM 0 HB THR A 11 3.689 2.088 8.127 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.069 3.920 9.579 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.151 4.027 8.561 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.668 3.937 6.851 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.888 5.114 7.935 1.00 0.00 H new ATOM 122 N TRP A 12 1.449 0.918 6.624 1.00 0.00 N ATOM 123 CA TRP A 12 0.686 -0.324 6.687 1.00 0.00 C ATOM 124 C TRP A 12 1.529 -1.451 7.272 1.00 0.00 C ATOM 125 O TRP A 12 2.634 -1.721 6.801 1.00 0.00 O ATOM 126 CB TRP A 12 0.188 -0.712 5.294 1.00 0.00 C ATOM 127 CG TRP A 12 1.271 -0.719 4.257 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.841 0.369 3.660 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.911 -1.869 3.694 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.797 -0.035 2.760 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.860 -1.404 2.763 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.777 -3.247 3.888 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.667 -2.268 2.028 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.579 -4.103 3.158 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.515 -3.612 2.238 1.00 0.00 C ATOM 0 H TRP A 12 2.188 0.924 5.921 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.172 -0.162 7.339 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.267 -1.702 5.341 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.593 -0.016 4.988 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.579 1.396 3.865 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.367 0.583 2.183 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.060 -3.635 4.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.388 -1.891 1.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.483 -5.169 3.299 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.128 -4.307 1.684 1.00 0.00 H new ATOM 146 N ASP A 13 1.001 -2.107 8.299 1.00 0.00 N ATOM 147 CA ASP A 13 1.705 -3.208 8.947 1.00 0.00 C ATOM 148 C ASP A 13 1.591 -4.486 8.123 1.00 0.00 C ATOM 149 O ASP A 13 0.495 -4.891 7.733 1.00 0.00 O ATOM 150 CB ASP A 13 1.148 -3.440 10.353 1.00 0.00 C ATOM 151 CG ASP A 13 -0.346 -3.695 10.348 1.00 0.00 C ATOM 152 OD1 ASP A 13 -0.753 -4.833 10.036 1.00 0.00 O ATOM 153 OD2 ASP A 13 -1.109 -2.755 10.657 1.00 0.00 O ATOM 0 H ASP A 13 0.088 -1.896 8.701 1.00 0.00 H new ATOM 0 HA ASP A 13 2.759 -2.939 9.022 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.657 -4.290 10.807 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.363 -2.571 10.974 1.00 0.00 H new ATOM 158 N CYS A 14 2.730 -5.119 7.861 1.00 0.00 N ATOM 159 CA CYS A 14 2.759 -6.351 7.083 1.00 0.00 C ATOM 160 C CYS A 14 2.089 -7.491 7.843 1.00 0.00 C ATOM 161 O CYS A 14 1.787 -7.366 9.030 1.00 0.00 O ATOM 162 CB CYS A 14 4.202 -6.729 6.741 1.00 0.00 C ATOM 163 SG CYS A 14 4.371 -7.731 5.229 1.00 0.00 S ATOM 0 H CYS A 14 3.645 -4.798 8.177 1.00 0.00 H new ATOM 0 HA CYS A 14 2.206 -6.181 6.159 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.788 -5.817 6.627 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.630 -7.280 7.579 1.00 0.00 H new ATOM 0 HG CYS A 14 5.578 -8.209 5.158 1.00 0.00 H new ATOM 168 N ASP A 15 1.861 -8.602 7.152 1.00 0.00 N ATOM 169 CA ASP A 15 1.228 -9.766 7.762 1.00 0.00 C ATOM 170 C ASP A 15 2.211 -10.928 7.864 1.00 0.00 C ATOM 171 O ASP A 15 2.149 -11.728 8.799 1.00 0.00 O ATOM 172 CB ASP A 15 0.002 -10.190 6.951 1.00 0.00 C ATOM 173 CG ASP A 15 -0.894 -11.145 7.714 1.00 0.00 C ATOM 174 OD1 ASP A 15 -0.378 -11.872 8.590 1.00 0.00 O ATOM 175 OD2 ASP A 15 -2.111 -11.166 7.437 1.00 0.00 O ATOM 0 H ASP A 15 2.105 -8.722 6.169 1.00 0.00 H new ATOM 0 HA ASP A 15 0.912 -9.491 8.768 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.569 -9.305 6.672 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.328 -10.664 6.025 1.00 0.00 H new ATOM 180 N THR A 16 3.119 -11.016 6.897 1.00 0.00 N ATOM 181 CA THR A 16 4.114 -12.080 6.877 1.00 0.00 C ATOM 182 C THR A 16 5.232 -11.807 7.877 1.00 0.00 C ATOM 183 O THR A 16 5.442 -12.577 8.815 1.00 0.00 O ATOM 184 CB THR A 16 4.726 -12.251 5.474 1.00 0.00 C ATOM 185 OG1 THR A 16 3.705 -12.602 4.533 1.00 0.00 O ATOM 186 CG2 THR A 16 5.806 -13.322 5.481 1.00 0.00 C ATOM 0 H THR A 16 3.185 -10.362 6.117 1.00 0.00 H new ATOM 0 HA THR A 16 3.598 -12.999 7.155 1.00 0.00 H new ATOM 0 HB THR A 16 5.178 -11.303 5.182 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.102 -12.707 3.643 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.223 -13.425 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.596 -13.037 6.176 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.374 -14.273 5.793 1.00 0.00 H new ATOM 194 N CYS A 17 5.947 -10.706 7.672 1.00 0.00 N ATOM 195 CA CYS A 17 7.044 -10.330 8.555 1.00 0.00 C ATOM 196 C CYS A 17 6.560 -9.384 9.650 1.00 0.00 C ATOM 197 O CYS A 17 7.198 -9.247 10.695 1.00 0.00 O ATOM 198 CB CYS A 17 8.168 -9.669 7.755 1.00 0.00 C ATOM 199 SG CYS A 17 7.736 -8.034 7.078 1.00 0.00 S ATOM 0 H CYS A 17 5.786 -10.058 6.901 1.00 0.00 H new ATOM 0 HA CYS A 17 7.426 -11.236 9.024 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.043 -9.565 8.396 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.451 -10.327 6.934 1.00 0.00 H new ATOM 0 HG CYS A 17 7.448 -8.149 5.816 1.00 0.00 H new ATOM 204 N LEU A 18 5.429 -8.732 9.405 1.00 0.00 N ATOM 205 CA LEU A 18 4.858 -7.798 10.369 1.00 0.00 C ATOM 206 C LEU A 18 5.764 -6.585 10.554 1.00 0.00 C ATOM 207 O LEU A 18 6.031 -6.162 11.679 1.00 0.00 O ATOM 208 CB LEU A 18 4.638 -8.494 11.714 1.00 0.00 C ATOM 209 CG LEU A 18 3.822 -9.787 11.675 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.129 -10.649 12.889 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.334 -9.475 11.602 1.00 0.00 C ATOM 0 H LEU A 18 4.889 -8.833 8.546 1.00 0.00 H new ATOM 0 HA LEU A 18 3.898 -7.456 9.982 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.612 -8.716 12.149 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.141 -7.794 12.386 1.00 0.00 H new ATOM 0 HG LEU A 18 4.101 -10.344 10.781 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.539 -11.564 12.844 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.190 -10.901 12.898 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.879 -10.101 13.797 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.768 -10.406 11.575 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.040 -8.897 12.478 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.127 -8.898 10.701 1.00 0.00 H new ATOM 223 N VAL A 19 6.234 -6.028 9.442 1.00 0.00 N ATOM 224 CA VAL A 19 7.107 -4.862 9.481 1.00 0.00 C ATOM 225 C VAL A 19 6.341 -3.590 9.133 1.00 0.00 C ATOM 226 O VAL A 19 5.304 -3.641 8.471 1.00 0.00 O ATOM 227 CB VAL A 19 8.293 -5.016 8.510 1.00 0.00 C ATOM 228 CG1 VAL A 19 7.839 -4.801 7.074 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.409 -4.049 8.876 1.00 0.00 C ATOM 0 H VAL A 19 6.024 -6.366 8.503 1.00 0.00 H new ATOM 0 HA VAL A 19 7.488 -4.786 10.499 1.00 0.00 H new ATOM 0 HB VAL A 19 8.681 -6.031 8.595 1.00 0.00 H new ATOM 0 HG11 VAL A 19 8.690 -4.914 6.403 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.076 -5.537 6.820 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.425 -3.798 6.970 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.239 -4.171 8.180 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.037 -3.026 8.821 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.752 -4.256 9.890 1.00 0.00 H new ATOM 239 N GLN A 20 6.859 -2.452 9.582 1.00 0.00 N ATOM 240 CA GLN A 20 6.223 -1.167 9.318 1.00 0.00 C ATOM 241 C GLN A 20 6.838 -0.497 8.093 1.00 0.00 C ATOM 242 O GLN A 20 7.970 -0.018 8.139 1.00 0.00 O ATOM 243 CB GLN A 20 6.354 -0.249 10.535 1.00 0.00 C ATOM 244 CG GLN A 20 5.456 0.976 10.472 1.00 0.00 C ATOM 245 CD GLN A 20 5.645 1.899 11.659 1.00 0.00 C ATOM 246 OE1 GLN A 20 5.556 1.474 12.812 1.00 0.00 O ATOM 247 NE2 GLN A 20 5.908 3.171 11.384 1.00 0.00 N ATOM 0 H GLN A 20 7.717 -2.393 10.130 1.00 0.00 H new ATOM 0 HA GLN A 20 5.166 -1.347 9.120 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.118 -0.817 11.435 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.391 0.075 10.625 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.661 1.525 9.553 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.415 0.657 10.427 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.973 3.480 10.414 1.00 0.00 H new ATOM 0 HE22 GLN A 20 6.045 3.839 12.143 1.00 0.00 H new ATOM 256 N ASN A 21 6.084 -0.468 6.999 1.00 0.00 N ATOM 257 CA ASN A 21 6.555 0.143 5.762 1.00 0.00 C ATOM 258 C ASN A 21 5.797 1.433 5.468 1.00 0.00 C ATOM 259 O ASN A 21 4.771 1.719 6.087 1.00 0.00 O ATOM 260 CB ASN A 21 6.395 -0.833 4.594 1.00 0.00 C ATOM 261 CG ASN A 21 6.830 -2.241 4.953 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.013 -2.574 4.882 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.872 -3.075 5.340 1.00 0.00 N ATOM 0 H ASN A 21 5.144 -0.861 6.944 1.00 0.00 H new ATOM 0 HA ASN A 21 7.611 0.384 5.885 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.352 -0.848 4.277 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.981 -0.480 3.746 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.104 -4.035 5.593 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.904 -2.755 5.384 1.00 0.00 H new ATOM 270 N LYS A 22 6.307 2.211 4.519 1.00 0.00 N ATOM 271 CA LYS A 22 5.678 3.471 4.141 1.00 0.00 C ATOM 272 C LYS A 22 4.454 3.226 3.264 1.00 0.00 C ATOM 273 O LYS A 22 4.376 2.245 2.525 1.00 0.00 O ATOM 274 CB LYS A 22 6.679 4.362 3.401 1.00 0.00 C ATOM 275 CG LYS A 22 7.754 4.945 4.301 1.00 0.00 C ATOM 276 CD LYS A 22 8.730 3.878 4.768 1.00 0.00 C ATOM 277 CE LYS A 22 9.870 4.480 5.576 1.00 0.00 C ATOM 278 NZ LYS A 22 10.559 3.457 6.410 1.00 0.00 N ATOM 0 H LYS A 22 7.155 1.991 3.997 1.00 0.00 H new ATOM 0 HA LYS A 22 5.356 3.976 5.052 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.154 3.781 2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.140 5.177 2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.295 5.725 3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.289 5.417 5.166 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.203 3.141 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.134 3.350 3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.590 4.942 4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.482 5.271 6.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.329 3.907 6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.878 3.033 7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.951 2.715 5.796 1.00 0.00 H new ATOM 292 N PRO A 23 3.475 4.139 3.346 1.00 0.00 N ATOM 293 CA PRO A 23 2.238 4.045 2.565 1.00 0.00 C ATOM 294 C PRO A 23 2.471 4.285 1.078 1.00 0.00 C ATOM 295 O PRO A 23 1.581 4.063 0.258 1.00 0.00 O ATOM 296 CB PRO A 23 1.361 5.152 3.155 1.00 0.00 C ATOM 297 CG PRO A 23 2.325 6.137 3.722 1.00 0.00 C ATOM 298 CD PRO A 23 3.500 5.333 4.207 1.00 0.00 C ATOM 0 HA PRO A 23 1.793 3.052 2.625 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.732 5.608 2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.695 4.762 3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.632 6.861 2.968 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.873 6.700 4.539 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.435 5.884 4.103 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.400 5.071 5.260 1.00 0.00 H new ATOM 306 N GLU A 24 3.673 4.739 0.738 1.00 0.00 N ATOM 307 CA GLU A 24 4.022 5.010 -0.652 1.00 0.00 C ATOM 308 C GLU A 24 4.478 3.735 -1.356 1.00 0.00 C ATOM 309 O GLU A 24 4.117 3.487 -2.506 1.00 0.00 O ATOM 310 CB GLU A 24 5.124 6.069 -0.727 1.00 0.00 C ATOM 311 CG GLU A 24 6.409 5.662 -0.026 1.00 0.00 C ATOM 312 CD GLU A 24 7.309 6.845 0.275 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.778 7.946 0.528 1.00 0.00 O ATOM 314 OE2 GLU A 24 8.545 6.668 0.256 1.00 0.00 O ATOM 0 H GLU A 24 4.421 4.927 1.405 1.00 0.00 H new ATOM 0 HA GLU A 24 3.132 5.386 -1.157 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.342 6.280 -1.774 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.757 6.995 -0.285 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.164 5.150 0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.949 4.949 -0.649 1.00 0.00 H new ATOM 321 N ALA A 25 5.273 2.932 -0.658 1.00 0.00 N ATOM 322 CA ALA A 25 5.777 1.683 -1.214 1.00 0.00 C ATOM 323 C ALA A 25 4.637 0.711 -1.502 1.00 0.00 C ATOM 324 O ALA A 25 3.662 0.644 -0.753 1.00 0.00 O ATOM 325 CB ALA A 25 6.786 1.051 -0.266 1.00 0.00 C ATOM 0 H ALA A 25 5.582 3.124 0.295 1.00 0.00 H new ATOM 0 HA ALA A 25 6.274 1.909 -2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.154 0.119 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.621 1.735 -0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.307 0.846 0.691 1.00 0.00 H new ATOM 331 N ILE A 26 4.768 -0.041 -2.590 1.00 0.00 N ATOM 332 CA ILE A 26 3.749 -1.010 -2.975 1.00 0.00 C ATOM 333 C ILE A 26 4.038 -2.381 -2.373 1.00 0.00 C ATOM 334 O ILE A 26 3.121 -3.134 -2.045 1.00 0.00 O ATOM 335 CB ILE A 26 3.650 -1.144 -4.506 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.001 -1.559 -5.091 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.177 0.164 -5.123 1.00 0.00 C ATOM 338 CD1 ILE A 26 4.899 -2.170 -6.471 1.00 0.00 C ATOM 0 H ILE A 26 5.569 0.002 -3.220 1.00 0.00 H new ATOM 0 HA ILE A 26 2.799 -0.640 -2.589 1.00 0.00 H new ATOM 0 HB ILE A 26 2.920 -1.918 -4.742 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.652 -0.686 -5.136 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.474 -2.275 -4.419 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.112 0.053 -6.205 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.195 0.420 -4.725 1.00 0.00 H new ATOM 0 HG23 ILE A 26 3.885 0.957 -4.881 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.894 -2.440 -6.824 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.274 -3.062 -6.429 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.455 -1.448 -7.157 1.00 0.00 H new ATOM 350 N LYS A 27 5.320 -2.699 -2.228 1.00 0.00 N ATOM 351 CA LYS A 27 5.733 -3.977 -1.662 1.00 0.00 C ATOM 352 C LYS A 27 6.466 -3.776 -0.340 1.00 0.00 C ATOM 353 O LYS A 27 6.676 -2.646 0.099 1.00 0.00 O ATOM 354 CB LYS A 27 6.632 -4.728 -2.647 1.00 0.00 C ATOM 355 CG LYS A 27 8.038 -4.160 -2.741 1.00 0.00 C ATOM 356 CD LYS A 27 9.021 -5.191 -3.270 1.00 0.00 C ATOM 357 CE LYS A 27 8.987 -5.266 -4.789 1.00 0.00 C ATOM 358 NZ LYS A 27 10.299 -5.688 -5.353 1.00 0.00 N ATOM 0 H LYS A 27 6.092 -2.088 -2.495 1.00 0.00 H new ATOM 0 HA LYS A 27 4.837 -4.568 -1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.691 -5.774 -2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.173 -4.705 -3.635 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.036 -3.288 -3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.361 -3.820 -1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.028 -4.938 -2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.785 -6.169 -2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.215 -5.969 -5.101 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.714 -4.292 -5.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.235 -5.727 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.032 -5.004 -5.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.548 -6.629 -4.986 1.00 0.00 H new ATOM 372 N CYS A 28 6.854 -4.880 0.290 1.00 0.00 N ATOM 373 CA CYS A 28 7.565 -4.826 1.561 1.00 0.00 C ATOM 374 C CYS A 28 9.066 -4.664 1.339 1.00 0.00 C ATOM 375 O CYS A 28 9.557 -4.801 0.218 1.00 0.00 O ATOM 376 CB CYS A 28 7.293 -6.091 2.376 1.00 0.00 C ATOM 377 SG CYS A 28 7.374 -5.846 4.180 1.00 0.00 S ATOM 0 H CYS A 28 6.688 -5.824 -0.060 1.00 0.00 H new ATOM 0 HA CYS A 28 7.202 -3.960 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.306 -6.472 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.015 -6.856 2.091 1.00 0.00 H new ATOM 0 HG CYS A 28 6.371 -6.450 4.745 1.00 0.00 H new ATOM 382 N VAL A 29 9.790 -4.372 2.415 1.00 0.00 N ATOM 383 CA VAL A 29 11.235 -4.193 2.338 1.00 0.00 C ATOM 384 C VAL A 29 11.968 -5.340 3.026 1.00 0.00 C ATOM 385 O VAL A 29 13.094 -5.677 2.663 1.00 0.00 O ATOM 386 CB VAL A 29 11.671 -2.862 2.979 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.364 -2.861 4.469 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.150 -2.611 2.731 1.00 0.00 C ATOM 0 H VAL A 29 9.400 -4.254 3.350 1.00 0.00 H new ATOM 0 HA VAL A 29 11.496 -4.181 1.280 1.00 0.00 H new ATOM 0 HB VAL A 29 11.106 -2.053 2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.679 -1.913 4.905 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.292 -2.992 4.620 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.900 -3.678 4.952 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.441 -1.666 3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.735 -3.422 3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.336 -2.565 1.658 1.00 0.00 H new ATOM 398 N ALA A 30 11.321 -5.935 4.022 1.00 0.00 N ATOM 399 CA ALA A 30 11.910 -7.046 4.760 1.00 0.00 C ATOM 400 C ALA A 30 11.656 -8.372 4.051 1.00 0.00 C ATOM 401 O ALA A 30 12.592 -9.044 3.615 1.00 0.00 O ATOM 402 CB ALA A 30 11.358 -7.090 6.177 1.00 0.00 C ATOM 0 H ALA A 30 10.389 -5.667 4.337 1.00 0.00 H new ATOM 0 HA ALA A 30 12.988 -6.888 4.806 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.806 -7.924 6.716 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.595 -6.157 6.689 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.276 -7.220 6.142 1.00 0.00 H new ATOM 408 N CYS A 31 10.386 -8.744 3.939 1.00 0.00 N ATOM 409 CA CYS A 31 10.008 -9.991 3.283 1.00 0.00 C ATOM 410 C CYS A 31 9.848 -9.788 1.779 1.00 0.00 C ATOM 411 O CYS A 31 9.776 -10.751 1.018 1.00 0.00 O ATOM 412 CB CYS A 31 8.706 -10.530 3.878 1.00 0.00 C ATOM 413 SG CYS A 31 7.250 -9.485 3.551 1.00 0.00 S ATOM 0 H CYS A 31 9.600 -8.200 4.294 1.00 0.00 H new ATOM 0 HA CYS A 31 10.804 -10.717 3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.522 -11.527 3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.828 -10.637 4.956 1.00 0.00 H new ATOM 0 HG CYS A 31 7.527 -8.250 3.846 1.00 0.00 H new ATOM 418 N GLU A 32 9.792 -8.527 1.361 1.00 0.00 N ATOM 419 CA GLU A 32 9.639 -8.199 -0.052 1.00 0.00 C ATOM 420 C GLU A 32 8.336 -8.767 -0.605 1.00 0.00 C ATOM 421 O GLU A 32 8.283 -9.241 -1.740 1.00 0.00 O ATOM 422 CB GLU A 32 10.825 -8.738 -0.855 1.00 0.00 C ATOM 423 CG GLU A 32 12.132 -8.018 -0.568 1.00 0.00 C ATOM 424 CD GLU A 32 11.986 -6.509 -0.594 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.311 -5.994 -1.509 1.00 0.00 O ATOM 426 OE2 GLU A 32 12.546 -5.844 0.302 1.00 0.00 O ATOM 0 H GLU A 32 9.850 -7.718 1.979 1.00 0.00 H new ATOM 0 HA GLU A 32 9.610 -7.113 -0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.949 -9.799 -0.637 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.600 -8.656 -1.918 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.505 -8.326 0.409 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.878 -8.320 -1.304 1.00 0.00 H new ATOM 433 N THR A 33 7.283 -8.717 0.206 1.00 0.00 N ATOM 434 CA THR A 33 5.980 -9.228 -0.200 1.00 0.00 C ATOM 435 C THR A 33 5.073 -8.101 -0.679 1.00 0.00 C ATOM 436 O THR A 33 5.018 -7.022 -0.088 1.00 0.00 O ATOM 437 CB THR A 33 5.286 -9.975 0.954 1.00 0.00 C ATOM 438 OG1 THR A 33 6.122 -11.039 1.423 1.00 0.00 O ATOM 439 CG2 THR A 33 3.946 -10.538 0.505 1.00 0.00 C ATOM 0 H THR A 33 7.308 -8.327 1.148 1.00 0.00 H new ATOM 0 HA THR A 33 6.155 -9.924 -1.021 1.00 0.00 H new ATOM 0 HB THR A 33 5.113 -9.266 1.764 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.468 -10.816 2.312 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.474 -11.061 1.337 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.301 -9.723 0.176 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.101 -11.233 -0.320 1.00 0.00 H new ATOM 447 N PRO A 34 4.343 -8.353 -1.775 1.00 0.00 N ATOM 448 CA PRO A 34 3.423 -7.371 -2.357 1.00 0.00 C ATOM 449 C PRO A 34 2.200 -7.131 -1.479 1.00 0.00 C ATOM 450 O PRO A 34 1.617 -8.070 -0.938 1.00 0.00 O ATOM 451 CB PRO A 34 3.011 -8.015 -3.684 1.00 0.00 C ATOM 452 CG PRO A 34 3.191 -9.477 -3.468 1.00 0.00 C ATOM 453 CD PRO A 34 4.359 -9.617 -2.531 1.00 0.00 C ATOM 0 HA PRO A 34 3.889 -6.392 -2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.978 -7.776 -3.936 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.630 -7.657 -4.507 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.292 -9.922 -3.040 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.383 -9.990 -4.410 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.246 -10.480 -1.874 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.295 -9.749 -3.073 1.00 0.00 H new ATOM 461 N LYS A 35 1.815 -5.866 -1.342 1.00 0.00 N ATOM 462 CA LYS A 35 0.660 -5.501 -0.531 1.00 0.00 C ATOM 463 C LYS A 35 -0.569 -6.306 -0.942 1.00 0.00 C ATOM 464 O LYS A 35 -0.822 -6.537 -2.124 1.00 0.00 O ATOM 465 CB LYS A 35 0.371 -4.005 -0.663 1.00 0.00 C ATOM 466 CG LYS A 35 -0.276 -3.399 0.571 1.00 0.00 C ATOM 467 CD LYS A 35 -0.265 -1.880 0.518 1.00 0.00 C ATOM 468 CE LYS A 35 -0.976 -1.276 1.719 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.328 0.154 1.494 1.00 0.00 N ATOM 0 H LYS A 35 2.287 -5.076 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 35 0.891 -5.729 0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.304 -3.480 -0.869 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.281 -3.844 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.303 -3.754 0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.252 -3.737 1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.764 -1.523 0.486 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.748 -1.543 -0.399 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.882 -1.844 1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.338 -1.359 2.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.811 0.529 2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.461 0.702 1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.958 0.231 0.670 1.00 0.00 H new