USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 15 CYS SG : rot 90:sc= 0.374 USER MOD Set 1.2: A 18 CYS SG : rot -63:sc= 0.0473 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.138 K(o=-0.043,f=-1.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.327 K(o=-0.043,f=-2.1) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -133:sc= -0.286 (180deg=-1.82!) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= -0.0292 (180deg=-0.242) USER MOD Single : A 24 GLN : amide:sc= -0.316 X(o=-0.32,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00423 USER MOD Single : A 27 HIS : no HD1:sc= -0.154 X(o=-0.15,f=0) USER MOD Single : A 30 GLN : amide:sc= -2.48! C(o=-2.5!,f=-3.3!) USER MOD Single : A 32 GLN : amide:sc= -0.495 K(o=-0.5,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.710 -10.275 3.254 1.00 0.00 N ATOM 103 CA LYS A 11 -11.396 -9.018 2.975 1.00 0.00 C ATOM 104 C LYS A 11 -10.875 -8.389 1.687 1.00 0.00 C ATOM 105 O LYS A 11 -9.721 -8.575 1.299 1.00 0.00 O ATOM 106 CB LYS A 11 -11.214 -8.044 4.141 1.00 0.00 C ATOM 107 CG LYS A 11 -11.907 -8.489 5.418 1.00 0.00 C ATOM 108 CD LYS A 11 -13.416 -8.356 5.309 1.00 0.00 C ATOM 109 CE LYS A 11 -14.123 -9.094 6.435 1.00 0.00 C ATOM 110 NZ LYS A 11 -14.325 -8.225 7.628 1.00 0.00 N ATOM 0 HA LYS A 11 -12.458 -9.232 2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.149 -7.922 4.339 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.598 -7.066 3.850 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.647 -9.526 5.632 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.548 -7.891 6.255 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.692 -7.302 5.334 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.749 -8.750 4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.089 -9.456 6.082 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.539 -9.969 6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.810 -8.765 8.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.402 -7.900 7.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.904 -7.402 7.364 1.00 0.00 H new ATOM 124 N PRO A 12 -11.742 -7.624 1.008 1.00 0.00 N ATOM 125 CA PRO A 12 -11.391 -6.950 -0.246 1.00 0.00 C ATOM 126 C PRO A 12 -10.401 -5.809 -0.033 1.00 0.00 C ATOM 127 O PRO A 12 -9.933 -5.194 -0.991 1.00 0.00 O ATOM 128 CB PRO A 12 -12.732 -6.408 -0.746 1.00 0.00 C ATOM 129 CG PRO A 12 -13.560 -6.255 0.483 1.00 0.00 C ATOM 130 CD PRO A 12 -13.133 -7.358 1.411 1.00 0.00 C ATOM 0 HA PRO A 12 -10.901 -7.625 -0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.607 -5.455 -1.260 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.197 -7.094 -1.454 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.403 -5.278 0.940 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.622 -6.331 0.250 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.197 -7.052 2.455 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.760 -8.243 1.299 1.00 0.00 H new ATOM 138 N TYR A 13 -10.088 -5.533 1.228 1.00 0.00 N ATOM 139 CA TYR A 13 -9.155 -4.464 1.567 1.00 0.00 C ATOM 140 C TYR A 13 -7.898 -5.026 2.223 1.00 0.00 C ATOM 141 O TYR A 13 -7.949 -5.564 3.328 1.00 0.00 O ATOM 142 CB TYR A 13 -9.823 -3.453 2.500 1.00 0.00 C ATOM 143 CG TYR A 13 -11.207 -3.040 2.055 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.395 -2.317 0.884 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.328 -3.374 2.806 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.658 -1.937 0.473 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.595 -2.999 2.402 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.755 -2.280 1.236 1.00 0.00 C ATOM 149 OH TYR A 13 -15.015 -1.905 0.830 1.00 0.00 O ATOM 0 H TYR A 13 -10.466 -6.034 2.032 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.867 -3.961 0.644 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.885 -3.881 3.501 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.194 -2.566 2.571 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.538 -2.047 0.284 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.207 -3.936 3.720 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.786 -1.375 -0.440 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.456 -3.268 2.996 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.676 -2.226 1.478 1.00 0.00 H new ATOM 159 N GLU A 14 -6.769 -4.896 1.532 1.00 0.00 N ATOM 160 CA GLU A 14 -5.498 -5.391 2.048 1.00 0.00 C ATOM 161 C GLU A 14 -4.361 -4.432 1.703 1.00 0.00 C ATOM 162 O GLU A 14 -4.411 -3.730 0.693 1.00 0.00 O ATOM 163 CB GLU A 14 -5.198 -6.780 1.480 1.00 0.00 C ATOM 164 CG GLU A 14 -4.346 -7.641 2.397 1.00 0.00 C ATOM 165 CD GLU A 14 -3.625 -8.749 1.654 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.311 -8.554 0.461 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.376 -9.809 2.264 1.00 0.00 O ATOM 0 H GLU A 14 -6.709 -4.453 0.615 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.577 -5.459 3.133 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.139 -7.294 1.283 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.689 -6.670 0.522 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.614 -7.012 2.903 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.978 -8.078 3.169 1.00 0.00 H new ATOM 174 N CYS A 15 -3.338 -4.409 2.551 1.00 0.00 N ATOM 175 CA CYS A 15 -2.189 -3.537 2.339 1.00 0.00 C ATOM 176 C CYS A 15 -1.139 -4.223 1.469 1.00 0.00 C ATOM 177 O CYS A 15 -0.242 -4.898 1.974 1.00 0.00 O ATOM 178 CB CYS A 15 -1.572 -3.136 3.680 1.00 0.00 C ATOM 179 SG CYS A 15 -0.578 -1.611 3.615 1.00 0.00 S ATOM 0 H CYS A 15 -3.281 -4.984 3.391 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.535 -2.641 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.370 -3.006 4.411 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.943 -3.952 4.037 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.339 -0.586 3.859 1.00 0.00 H new ATOM 184 N LYS A 16 -1.258 -4.045 0.157 1.00 0.00 N ATOM 185 CA LYS A 16 -0.319 -4.644 -0.785 1.00 0.00 C ATOM 186 C LYS A 16 1.115 -4.248 -0.449 1.00 0.00 C ATOM 187 O LYS A 16 2.066 -4.871 -0.921 1.00 0.00 O ATOM 188 CB LYS A 16 -0.657 -4.215 -2.214 1.00 0.00 C ATOM 189 CG LYS A 16 0.322 -4.736 -3.252 1.00 0.00 C ATOM 190 CD LYS A 16 -0.245 -4.626 -4.658 1.00 0.00 C ATOM 191 CE LYS A 16 -0.362 -3.175 -5.099 1.00 0.00 C ATOM 192 NZ LYS A 16 -1.635 -2.555 -4.636 1.00 0.00 N ATOM 0 H LYS A 16 -1.996 -3.491 -0.278 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.405 -5.728 -0.707 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.659 -4.566 -2.463 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.680 -3.126 -2.262 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.254 -4.174 -3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.563 -5.777 -3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.396 -5.168 -5.353 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.227 -5.099 -4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.482 -2.607 -4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.306 -3.120 -6.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.080 -2.045 -5.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.279 -3.297 -4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.436 -1.889 -3.862 1.00 0.00 H new ATOM 206 N GLU A 17 1.263 -3.211 0.368 1.00 0.00 N ATOM 207 CA GLU A 17 2.582 -2.734 0.766 1.00 0.00 C ATOM 208 C GLU A 17 3.239 -3.704 1.744 1.00 0.00 C ATOM 209 O GLU A 17 4.372 -4.141 1.536 1.00 0.00 O ATOM 210 CB GLU A 17 2.477 -1.346 1.401 1.00 0.00 C ATOM 211 CG GLU A 17 1.852 -0.304 0.488 1.00 0.00 C ATOM 212 CD GLU A 17 2.869 0.367 -0.414 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.715 -0.348 -0.990 1.00 0.00 O ATOM 214 OE2 GLU A 17 2.818 1.608 -0.544 1.00 0.00 O ATOM 0 H GLU A 17 0.486 -2.685 0.767 1.00 0.00 H new ATOM 0 HA GLU A 17 3.202 -2.671 -0.128 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.886 -1.417 2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.473 -1.012 1.691 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.085 -0.777 -0.125 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.354 0.453 1.094 1.00 0.00 H new ATOM 221 N CYS A 18 2.520 -4.037 2.811 1.00 0.00 N ATOM 222 CA CYS A 18 3.032 -4.954 3.822 1.00 0.00 C ATOM 223 C CYS A 18 2.256 -6.268 3.807 1.00 0.00 C ATOM 224 O CYS A 18 2.843 -7.348 3.874 1.00 0.00 O ATOM 225 CB CYS A 18 2.946 -4.315 5.210 1.00 0.00 C ATOM 226 SG CYS A 18 1.252 -3.896 5.732 1.00 0.00 S ATOM 0 H CYS A 18 1.581 -3.685 2.998 1.00 0.00 H new ATOM 0 HA CYS A 18 4.076 -5.165 3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.381 -4.997 5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.552 -3.409 5.219 1.00 0.00 H new ATOM 0 HG CYS A 18 0.757 -3.005 4.925 1.00 0.00 H new ATOM 231 N GLY A 19 0.934 -6.168 3.717 1.00 0.00 N ATOM 232 CA GLY A 19 0.099 -7.355 3.693 1.00 0.00 C ATOM 233 C GLY A 19 -0.817 -7.444 4.898 1.00 0.00 C ATOM 234 O GLY A 19 -0.730 -8.386 5.686 1.00 0.00 O ATOM 0 H GLY A 19 0.426 -5.286 3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.501 -7.355 2.783 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.733 -8.241 3.656 1.00 0.00 H new ATOM 238 N LYS A 20 -1.697 -6.459 5.044 1.00 0.00 N ATOM 239 CA LYS A 20 -2.633 -6.428 6.161 1.00 0.00 C ATOM 240 C LYS A 20 -4.056 -6.179 5.671 1.00 0.00 C ATOM 241 O LYS A 20 -4.322 -5.195 4.982 1.00 0.00 O ATOM 242 CB LYS A 20 -2.229 -5.343 7.162 1.00 0.00 C ATOM 243 CG LYS A 20 -2.845 -5.526 8.538 1.00 0.00 C ATOM 244 CD LYS A 20 -1.979 -4.906 9.623 1.00 0.00 C ATOM 245 CE LYS A 20 -2.315 -5.471 10.994 1.00 0.00 C ATOM 246 NZ LYS A 20 -1.879 -6.889 11.132 1.00 0.00 N ATOM 0 H LYS A 20 -1.781 -5.671 4.402 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.602 -7.399 6.656 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.143 -5.334 7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.522 -4.370 6.768 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.836 -5.072 8.558 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.978 -6.589 8.740 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.928 -5.089 9.400 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.120 -3.825 9.629 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.834 -4.867 11.763 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.390 -5.404 11.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.824 -7.139 12.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.565 -7.511 10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.943 -7.009 10.694 1.00 0.00 H new ATOM 260 N ALA A 21 -4.967 -7.076 6.034 1.00 0.00 N ATOM 261 CA ALA A 21 -6.364 -6.951 5.635 1.00 0.00 C ATOM 262 C ALA A 21 -7.183 -6.254 6.715 1.00 0.00 C ATOM 263 O ALA A 21 -7.022 -6.528 7.905 1.00 0.00 O ATOM 264 CB ALA A 21 -6.949 -8.321 5.327 1.00 0.00 C ATOM 0 H ALA A 21 -4.763 -7.897 6.604 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.406 -6.339 4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.992 -8.213 5.031 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.387 -8.782 4.515 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.887 -8.951 6.215 1.00 0.00 H new ATOM 270 N PHE A 22 -8.063 -5.351 6.294 1.00 0.00 N ATOM 271 CA PHE A 22 -8.907 -4.613 7.227 1.00 0.00 C ATOM 272 C PHE A 22 -10.378 -4.736 6.843 1.00 0.00 C ATOM 273 O PHE A 22 -10.724 -4.750 5.661 1.00 0.00 O ATOM 274 CB PHE A 22 -8.499 -3.139 7.260 1.00 0.00 C ATOM 275 CG PHE A 22 -7.070 -2.921 7.668 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.051 -2.975 6.730 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.745 -2.664 8.991 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.735 -2.775 7.103 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.431 -2.463 9.369 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.425 -2.520 8.424 1.00 0.00 C ATOM 0 H PHE A 22 -8.210 -5.113 5.313 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.771 -5.043 8.219 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.657 -2.705 6.273 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.151 -2.605 7.951 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.288 -3.176 5.696 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.527 -2.620 9.734 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.950 -2.818 6.362 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.191 -2.261 10.402 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.397 -2.365 8.718 1.00 0.00 H new ATOM 290 N SER A 23 -11.241 -4.827 7.850 1.00 0.00 N ATOM 291 CA SER A 23 -12.675 -4.954 7.619 1.00 0.00 C ATOM 292 C SER A 23 -13.174 -3.858 6.681 1.00 0.00 C ATOM 293 O SER A 23 -13.916 -4.126 5.737 1.00 0.00 O ATOM 294 CB SER A 23 -13.434 -4.890 8.945 1.00 0.00 C ATOM 295 OG SER A 23 -14.812 -5.165 8.758 1.00 0.00 O ATOM 0 H SER A 23 -10.972 -4.815 8.834 1.00 0.00 H new ATOM 0 HA SER A 23 -12.858 -5.921 7.150 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.009 -5.608 9.646 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.314 -3.902 9.389 1.00 0.00 H new ATOM 0 HG SER A 23 -15.275 -5.119 9.621 1.00 0.00 H new ATOM 301 N GLN A 24 -12.759 -2.624 6.950 1.00 0.00 N ATOM 302 CA GLN A 24 -13.164 -1.488 6.132 1.00 0.00 C ATOM 303 C GLN A 24 -11.971 -0.905 5.381 1.00 0.00 C ATOM 304 O GLN A 24 -10.818 -1.132 5.752 1.00 0.00 O ATOM 305 CB GLN A 24 -13.809 -0.409 7.004 1.00 0.00 C ATOM 306 CG GLN A 24 -15.283 -0.653 7.282 1.00 0.00 C ATOM 307 CD GLN A 24 -16.059 0.633 7.488 1.00 0.00 C ATOM 308 OE1 GLN A 24 -17.230 0.731 7.119 1.00 0.00 O ATOM 309 NE2 GLN A 24 -15.409 1.628 8.081 1.00 0.00 N ATOM 0 H GLN A 24 -12.143 -2.386 7.727 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.893 -1.840 5.402 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -13.274 -0.351 7.952 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.695 0.558 6.514 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.719 -1.207 6.450 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.383 -1.279 8.169 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.439 1.503 8.370 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.880 2.517 8.247 1.00 0.00 H new ATOM 318 N THR A 25 -12.254 -0.153 4.322 1.00 0.00 N ATOM 319 CA THR A 25 -11.205 0.460 3.518 1.00 0.00 C ATOM 320 C THR A 25 -10.498 1.569 4.289 1.00 0.00 C ATOM 321 O THR A 25 -9.282 1.735 4.186 1.00 0.00 O ATOM 322 CB THR A 25 -11.769 1.041 2.207 1.00 0.00 C ATOM 323 OG1 THR A 25 -10.709 1.598 1.422 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.811 2.112 2.494 1.00 0.00 C ATOM 0 H THR A 25 -13.202 0.046 4.001 1.00 0.00 H new ATOM 0 HA THR A 25 -10.489 -0.327 3.280 1.00 0.00 H new ATOM 0 HB THR A 25 -12.245 0.232 1.652 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.076 1.964 0.590 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.195 2.507 1.554 1.00 0.00 H new ATOM 0 HG22 THR A 25 -13.631 1.678 3.067 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.355 2.919 3.068 1.00 0.00 H new ATOM 332 N THR A 26 -11.267 2.327 5.064 1.00 0.00 N ATOM 333 CA THR A 26 -10.715 3.421 5.853 1.00 0.00 C ATOM 334 C THR A 26 -9.650 2.918 6.821 1.00 0.00 C ATOM 335 O THR A 26 -8.675 3.615 7.104 1.00 0.00 O ATOM 336 CB THR A 26 -11.814 4.149 6.650 1.00 0.00 C ATOM 337 OG1 THR A 26 -12.700 3.196 7.247 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.602 5.089 5.751 1.00 0.00 C ATOM 0 H THR A 26 -12.275 2.203 5.162 1.00 0.00 H new ATOM 0 HA THR A 26 -10.262 4.120 5.150 1.00 0.00 H new ATOM 0 HB THR A 26 -11.335 4.737 7.432 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.395 3.667 7.753 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.372 5.592 6.336 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.929 5.832 5.323 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.070 4.518 4.949 1.00 0.00 H new ATOM 346 N HIS A 27 -9.842 1.703 7.325 1.00 0.00 N ATOM 347 CA HIS A 27 -8.895 1.106 8.261 1.00 0.00 C ATOM 348 C HIS A 27 -7.590 0.747 7.558 1.00 0.00 C ATOM 349 O HIS A 27 -6.545 0.613 8.197 1.00 0.00 O ATOM 350 CB HIS A 27 -9.501 -0.141 8.905 1.00 0.00 C ATOM 351 CG HIS A 27 -10.309 0.151 10.133 1.00 0.00 C ATOM 352 ND1 HIS A 27 -9.781 0.120 11.406 1.00 0.00 N ATOM 353 CD2 HIS A 27 -11.613 0.483 10.276 1.00 0.00 C ATOM 354 CE1 HIS A 27 -10.726 0.418 12.280 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.847 0.643 11.619 1.00 0.00 N ATOM 0 H HIS A 27 -10.644 1.113 7.102 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.678 1.839 9.038 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.134 -0.646 8.175 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.699 -0.832 9.164 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.335 0.600 9.481 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.603 0.469 13.352 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.742 0.895 12.039 1.00 0.00 H new ATOM 363 N LEU A 28 -7.656 0.591 6.241 1.00 0.00 N ATOM 364 CA LEU A 28 -6.479 0.247 5.451 1.00 0.00 C ATOM 365 C LEU A 28 -5.726 1.501 5.020 1.00 0.00 C ATOM 366 O LEU A 28 -4.499 1.559 5.102 1.00 0.00 O ATOM 367 CB LEU A 28 -6.886 -0.565 4.220 1.00 0.00 C ATOM 368 CG LEU A 28 -5.830 -0.697 3.123 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.515 -1.193 3.705 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.315 -1.631 2.024 1.00 0.00 C ATOM 0 H LEU A 28 -8.512 0.697 5.697 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.818 -0.355 6.074 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.168 -1.566 4.547 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.776 -0.109 3.787 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.662 0.288 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.775 -1.281 2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.159 -0.486 4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.667 -2.168 4.168 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.550 -1.713 1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.512 -2.617 2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.231 -1.234 1.587 1.00 0.00 H new ATOM 382 N ILE A 29 -6.469 2.503 4.563 1.00 0.00 N ATOM 383 CA ILE A 29 -5.872 3.758 4.123 1.00 0.00 C ATOM 384 C ILE A 29 -5.144 4.452 5.269 1.00 0.00 C ATOM 385 O ILE A 29 -4.082 5.042 5.075 1.00 0.00 O ATOM 386 CB ILE A 29 -6.932 4.715 3.547 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.688 4.043 2.400 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.280 6.006 3.075 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.045 4.655 2.129 1.00 0.00 C ATOM 0 H ILE A 29 -7.486 2.470 4.488 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.156 3.509 3.339 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.646 4.958 4.334 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.085 4.102 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.815 2.985 2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.042 6.672 2.671 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.783 6.491 3.915 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.547 5.781 2.301 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.523 4.128 1.303 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.666 4.572 3.021 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.924 5.706 1.867 1.00 0.00 H new ATOM 401 N GLN A 30 -5.724 4.377 6.462 1.00 0.00 N ATOM 402 CA GLN A 30 -5.130 4.998 7.641 1.00 0.00 C ATOM 403 C GLN A 30 -3.744 4.425 7.917 1.00 0.00 C ATOM 404 O GLN A 30 -2.773 5.168 8.065 1.00 0.00 O ATOM 405 CB GLN A 30 -6.032 4.794 8.860 1.00 0.00 C ATOM 406 CG GLN A 30 -6.243 3.334 9.223 1.00 0.00 C ATOM 407 CD GLN A 30 -7.247 3.150 10.344 1.00 0.00 C ATOM 408 OE1 GLN A 30 -8.204 3.915 10.467 1.00 0.00 O ATOM 409 NE2 GLN A 30 -7.033 2.133 11.170 1.00 0.00 N ATOM 0 H GLN A 30 -6.604 3.893 6.638 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.030 6.066 7.447 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.597 5.313 9.714 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.000 5.255 8.666 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.584 2.790 8.342 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.290 2.896 9.519 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.227 1.524 11.031 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.675 1.961 11.944 1.00 0.00 H new ATOM 418 N HIS A 31 -3.659 3.101 7.986 1.00 0.00 N ATOM 419 CA HIS A 31 -2.391 2.428 8.244 1.00 0.00 C ATOM 420 C HIS A 31 -1.372 2.753 7.156 1.00 0.00 C ATOM 421 O HIS A 31 -0.190 2.948 7.439 1.00 0.00 O ATOM 422 CB HIS A 31 -2.600 0.916 8.330 1.00 0.00 C ATOM 423 CG HIS A 31 -1.363 0.123 8.036 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.489 -0.298 9.015 1.00 0.00 N ATOM 425 CD2 HIS A 31 -0.857 -0.326 6.864 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.502 -0.971 8.458 1.00 0.00 C ATOM 427 NE2 HIS A 31 0.302 -1.003 7.153 1.00 0.00 N ATOM 0 H HIS A 31 -4.453 2.472 7.867 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.004 2.788 9.197 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.955 0.663 9.329 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.383 0.625 7.630 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.285 -0.179 5.883 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.334 -1.419 8.981 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.910 -1.457 6.471 1.00 0.00 H new ATOM 435 N GLN A 32 -1.839 2.807 5.913 1.00 0.00 N ATOM 436 CA GLN A 32 -0.967 3.106 4.783 1.00 0.00 C ATOM 437 C GLN A 32 -0.097 4.325 5.074 1.00 0.00 C ATOM 438 O GLN A 32 0.942 4.522 4.444 1.00 0.00 O ATOM 439 CB GLN A 32 -1.797 3.347 3.521 1.00 0.00 C ATOM 440 CG GLN A 32 -2.262 2.067 2.845 1.00 0.00 C ATOM 441 CD GLN A 32 -3.277 2.322 1.748 1.00 0.00 C ATOM 442 OE1 GLN A 32 -3.673 3.462 1.505 1.00 0.00 O ATOM 443 NE2 GLN A 32 -3.704 1.258 1.077 1.00 0.00 N ATOM 0 H GLN A 32 -2.815 2.648 5.663 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.315 2.247 4.622 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.668 3.949 3.779 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.206 3.928 2.813 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.400 1.549 2.424 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.699 1.404 3.592 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.349 0.331 1.312 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.387 1.368 0.327 1.00 0.00 H new ATOM 452 N ARG A 33 -0.529 5.139 6.032 1.00 0.00 N ATOM 453 CA ARG A 33 0.209 6.339 6.405 1.00 0.00 C ATOM 454 C ARG A 33 1.631 5.990 6.836 1.00 0.00 C ATOM 455 O ARG A 33 2.577 6.721 6.542 1.00 0.00 O ATOM 456 CB ARG A 33 -0.511 7.076 7.535 1.00 0.00 C ATOM 457 CG ARG A 33 -1.651 7.960 7.055 1.00 0.00 C ATOM 458 CD ARG A 33 -2.346 8.653 8.217 1.00 0.00 C ATOM 459 NE ARG A 33 -1.633 9.855 8.642 1.00 0.00 N ATOM 460 CZ ARG A 33 -2.081 10.681 9.582 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.232 10.435 10.192 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.375 11.755 9.914 1.00 0.00 N ATOM 0 H ARG A 33 -1.386 4.989 6.564 1.00 0.00 H new ATOM 0 HA ARG A 33 0.261 6.989 5.532 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.902 6.345 8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.210 7.689 8.075 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.266 8.708 6.362 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.373 7.357 6.505 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.362 8.918 7.926 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.425 7.962 9.056 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.743 10.072 8.193 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.776 9.610 9.940 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.573 11.071 10.913 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.488 11.947 9.448 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.719 12.389 10.635 1.00 0.00 H new ATOM 476 N VAL A 34 1.774 4.869 7.536 1.00 0.00 N ATOM 477 CA VAL A 34 3.079 4.423 8.008 1.00 0.00 C ATOM 478 C VAL A 34 3.988 4.052 6.841 1.00 0.00 C ATOM 479 O VAL A 34 5.196 3.882 7.010 1.00 0.00 O ATOM 480 CB VAL A 34 2.951 3.211 8.950 1.00 0.00 C ATOM 481 CG1 VAL A 34 2.081 3.556 10.149 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.391 2.011 8.201 1.00 0.00 C ATOM 0 H VAL A 34 1.001 4.253 7.789 1.00 0.00 H new ATOM 0 HA VAL A 34 3.519 5.256 8.557 1.00 0.00 H new ATOM 0 HB VAL A 34 3.944 2.950 9.316 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.002 2.688 10.803 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.530 4.384 10.698 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.087 3.844 9.807 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.307 1.164 8.882 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.406 2.257 7.805 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.058 1.751 7.379 1.00 0.00 H new ATOM 492 N HIS A 35 3.399 3.928 5.656 1.00 0.00 N ATOM 493 CA HIS A 35 4.156 3.578 4.459 1.00 0.00 C ATOM 494 C HIS A 35 4.570 4.830 3.692 1.00 0.00 C ATOM 495 O HIS A 35 5.559 4.824 2.959 1.00 0.00 O ATOM 496 CB HIS A 35 3.328 2.663 3.556 1.00 0.00 C ATOM 497 CG HIS A 35 3.223 1.257 4.061 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.322 0.492 4.389 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.141 0.479 4.296 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.920 -0.697 4.802 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.600 -0.730 4.756 1.00 0.00 N ATOM 0 H HIS A 35 2.400 4.065 5.499 1.00 0.00 H new ATOM 0 HA HIS A 35 5.057 3.050 4.771 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.326 3.079 3.453 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.772 2.650 2.561 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.293 0.796 4.323 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.108 0.758 4.149 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.561 -1.505 5.123 1.00 0.00 H new