USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.257 K(o=-0.26,f=-2!) USER MOD Set 2.1: A 15 CYS SG : rot -168:sc= -1.73 USER MOD Set 2.2: A 18 CYS SG : rot -52:sc= -0.376 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.29 K(o=-4.2,f=-4.9) USER MOD Set 2.4: A 32 GLN : amide:sc= 0 X(o=-4.2,f=-4.2) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -0.798 K(o=-4.2,f=-4.8) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.643! C(o=-2.5!,f=-0.64!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.589 F(o=-2.1,f=-0.59) USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= -0.331 (180deg=-1.49!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -72:sc= 0.623 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.192 -0.887 -1.812 1.00 0.00 N ATOM 103 CA ASN A 11 10.076 -0.602 -0.917 1.00 0.00 C ATOM 104 C ASN A 11 10.092 -1.539 0.287 1.00 0.00 C ATOM 105 O ASN A 11 9.366 -2.531 0.342 1.00 0.00 O ATOM 106 CB ASN A 11 8.748 -0.736 -1.664 1.00 0.00 C ATOM 107 CG ASN A 11 8.689 -1.989 -2.516 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.667 -1.810 -3.832 1.00 0.00 O flip ATOM 109 ND2 ASN A 11 8.663 -3.106 -1.998 1.00 0.00 N flip ATOM 0 HA ASN A 11 10.182 0.422 -0.560 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.929 -0.750 -0.945 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.601 0.139 -2.298 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.682 -3.198 -0.982 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.623 -3.939 -2.585 1.00 0.00 H new ATOM 116 N PRO A 12 10.940 -1.217 1.276 1.00 0.00 N ATOM 117 CA PRO A 12 11.070 -2.017 2.498 1.00 0.00 C ATOM 118 C PRO A 12 9.837 -1.917 3.390 1.00 0.00 C ATOM 119 O PRO A 12 9.745 -2.592 4.416 1.00 0.00 O ATOM 120 CB PRO A 12 12.286 -1.402 3.196 1.00 0.00 C ATOM 121 CG PRO A 12 12.344 -0.001 2.692 1.00 0.00 C ATOM 122 CD PRO A 12 11.836 -0.049 1.277 1.00 0.00 C ATOM 0 HA PRO A 12 11.178 -3.080 2.280 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.175 -1.428 4.280 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.198 -1.947 2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.731 0.660 3.305 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.363 0.385 2.728 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.305 0.865 1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.650 -0.166 0.562 1.00 0.00 H new ATOM 130 N TYR A 13 8.892 -1.073 2.993 1.00 0.00 N ATOM 131 CA TYR A 13 7.665 -0.884 3.758 1.00 0.00 C ATOM 132 C TYR A 13 6.440 -1.226 2.915 1.00 0.00 C ATOM 133 O TYR A 13 6.067 -0.478 2.012 1.00 0.00 O ATOM 134 CB TYR A 13 7.568 0.558 4.258 1.00 0.00 C ATOM 135 CG TYR A 13 8.818 1.043 4.956 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.019 0.801 6.310 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.799 1.742 4.263 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.159 1.242 6.953 1.00 0.00 C ATOM 139 CE2 TYR A 13 10.943 2.186 4.897 1.00 0.00 C ATOM 140 CZ TYR A 13 11.119 1.934 6.242 1.00 0.00 C ATOM 141 OH TYR A 13 12.256 2.375 6.878 1.00 0.00 O ATOM 0 H TYR A 13 8.952 -0.508 2.146 1.00 0.00 H new ATOM 0 HA TYR A 13 7.693 -1.557 4.615 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.357 1.213 3.413 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.724 0.640 4.943 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.271 0.259 6.869 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.665 1.942 3.210 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.299 1.047 8.006 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.696 2.727 4.343 1.00 0.00 H new ATOM 0 HH TYR A 13 12.830 2.843 6.236 1.00 0.00 H new ATOM 151 N GLU A 14 5.819 -2.361 3.219 1.00 0.00 N ATOM 152 CA GLU A 14 4.636 -2.803 2.490 1.00 0.00 C ATOM 153 C GLU A 14 3.417 -2.846 3.407 1.00 0.00 C ATOM 154 O GLU A 14 3.527 -3.167 4.591 1.00 0.00 O ATOM 155 CB GLU A 14 4.874 -4.183 1.875 1.00 0.00 C ATOM 156 CG GLU A 14 5.447 -4.132 0.469 1.00 0.00 C ATOM 157 CD GLU A 14 6.324 -5.328 0.152 1.00 0.00 C ATOM 158 OE1 GLU A 14 7.015 -5.816 1.071 1.00 0.00 O ATOM 159 OE2 GLU A 14 6.319 -5.775 -1.014 1.00 0.00 O ATOM 0 H GLU A 14 6.115 -2.991 3.965 1.00 0.00 H new ATOM 0 HA GLU A 14 4.444 -2.086 1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.554 -4.744 2.515 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.931 -4.730 1.854 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.630 -4.085 -0.251 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.029 -3.218 0.351 1.00 0.00 H new ATOM 166 N CYS A 15 2.254 -2.520 2.852 1.00 0.00 N ATOM 167 CA CYS A 15 1.014 -2.520 3.617 1.00 0.00 C ATOM 168 C CYS A 15 0.472 -3.938 3.776 1.00 0.00 C ATOM 169 O CYS A 15 -0.015 -4.539 2.817 1.00 0.00 O ATOM 170 CB CYS A 15 -0.032 -1.636 2.934 1.00 0.00 C ATOM 171 SG CYS A 15 -1.463 -1.230 3.986 1.00 0.00 S ATOM 0 H CYS A 15 2.145 -2.252 1.874 1.00 0.00 H new ATOM 0 HA CYS A 15 1.228 -2.119 4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.444 -0.709 2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.387 -2.140 2.035 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.401 -0.701 3.258 1.00 0.00 H new ATOM 176 N HIS A 16 0.560 -4.467 4.992 1.00 0.00 N ATOM 177 CA HIS A 16 0.079 -5.814 5.276 1.00 0.00 C ATOM 178 C HIS A 16 -1.444 -5.875 5.195 1.00 0.00 C ATOM 179 O HIS A 16 -2.041 -6.937 5.366 1.00 0.00 O ATOM 180 CB HIS A 16 0.546 -6.264 6.661 1.00 0.00 C ATOM 181 CG HIS A 16 0.047 -5.394 7.773 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.183 -4.880 8.012 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.851 -4.954 8.803 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.100 -4.148 9.171 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.137 -4.209 9.629 1.00 0.00 N flip ATOM 0 H HIS A 16 0.960 -3.984 5.796 1.00 0.00 H new ATOM 0 HA HIS A 16 0.493 -6.487 4.525 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.212 -7.287 6.833 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.636 -6.277 6.682 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.900 -5.182 8.917 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.914 -3.610 9.633 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.483 -3.758 10.476 1.00 0.00 H new ATOM 193 N GLU A 17 -2.064 -4.729 4.934 1.00 0.00 N ATOM 194 CA GLU A 17 -3.517 -4.653 4.833 1.00 0.00 C ATOM 195 C GLU A 17 -3.985 -5.039 3.433 1.00 0.00 C ATOM 196 O GLU A 17 -4.881 -5.869 3.272 1.00 0.00 O ATOM 197 CB GLU A 17 -4.001 -3.242 5.173 1.00 0.00 C ATOM 198 CG GLU A 17 -3.429 -2.699 6.472 1.00 0.00 C ATOM 199 CD GLU A 17 -4.240 -1.545 7.029 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.266 -1.806 7.690 1.00 0.00 O ATOM 201 OE2 GLU A 17 -3.847 -0.381 6.804 1.00 0.00 O ATOM 0 H GLU A 17 -1.584 -3.841 4.789 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.943 -5.357 5.548 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.733 -2.569 4.358 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.089 -3.246 5.239 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.389 -3.500 7.210 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.404 -2.370 6.304 1.00 0.00 H new ATOM 208 N CYS A 18 -3.373 -4.431 2.422 1.00 0.00 N ATOM 209 CA CYS A 18 -3.727 -4.709 1.035 1.00 0.00 C ATOM 210 C CYS A 18 -2.552 -5.336 0.289 1.00 0.00 C ATOM 211 O CYS A 18 -2.715 -6.316 -0.437 1.00 0.00 O ATOM 212 CB CYS A 18 -4.164 -3.423 0.331 1.00 0.00 C ATOM 213 SG CYS A 18 -2.921 -2.093 0.373 1.00 0.00 S ATOM 0 H CYS A 18 -2.629 -3.742 2.537 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.556 -5.417 1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.400 -3.653 -0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.082 -3.062 0.794 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.542 -1.892 1.600 1.00 0.00 H new ATOM 218 N GLY A 19 -1.366 -4.763 0.475 1.00 0.00 N ATOM 219 CA GLY A 19 -0.182 -5.278 -0.186 1.00 0.00 C ATOM 220 C GLY A 19 0.591 -4.198 -0.915 1.00 0.00 C ATOM 221 O GLY A 19 1.387 -4.489 -1.809 1.00 0.00 O ATOM 0 H GLY A 19 -1.205 -3.952 1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.467 -5.749 0.553 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.474 -6.053 -0.895 1.00 0.00 H new ATOM 225 N LYS A 20 0.357 -2.946 -0.536 1.00 0.00 N ATOM 226 CA LYS A 20 1.037 -1.817 -1.160 1.00 0.00 C ATOM 227 C LYS A 20 2.511 -1.786 -0.770 1.00 0.00 C ATOM 228 O LYS A 20 2.972 -2.613 0.016 1.00 0.00 O ATOM 229 CB LYS A 20 0.364 -0.504 -0.756 1.00 0.00 C ATOM 230 CG LYS A 20 0.449 0.576 -1.820 1.00 0.00 C ATOM 231 CD LYS A 20 -0.748 1.510 -1.765 1.00 0.00 C ATOM 232 CE LYS A 20 -1.086 2.066 -3.140 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.249 0.984 -4.151 1.00 0.00 N ATOM 0 H LYS A 20 -0.299 -2.688 0.201 1.00 0.00 H new ATOM 0 HA LYS A 20 0.968 -1.936 -2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.685 -0.698 -0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.825 -0.136 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.366 1.150 -1.684 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.505 0.113 -2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.610 0.975 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.538 2.332 -1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.005 2.649 -3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.297 2.747 -3.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.892 1.305 -4.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.323 0.751 -4.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.647 0.139 -3.694 1.00 0.00 H new ATOM 247 N ALA A 21 3.245 -0.827 -1.324 1.00 0.00 N ATOM 248 CA ALA A 21 4.666 -0.686 -1.031 1.00 0.00 C ATOM 249 C ALA A 21 5.077 0.782 -0.995 1.00 0.00 C ATOM 250 O ALA A 21 4.564 1.599 -1.760 1.00 0.00 O ATOM 251 CB ALA A 21 5.494 -1.443 -2.059 1.00 0.00 C ATOM 0 H ALA A 21 2.879 -0.136 -1.979 1.00 0.00 H new ATOM 0 HA ALA A 21 4.852 -1.112 -0.045 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.553 -1.329 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.228 -2.500 -2.033 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.294 -1.043 -3.053 1.00 0.00 H new ATOM 257 N PHE A 22 6.004 1.110 -0.102 1.00 0.00 N ATOM 258 CA PHE A 22 6.482 2.481 0.035 1.00 0.00 C ATOM 259 C PHE A 22 7.987 2.510 0.283 1.00 0.00 C ATOM 260 O PHE A 22 8.565 1.541 0.776 1.00 0.00 O ATOM 261 CB PHE A 22 5.752 3.187 1.180 1.00 0.00 C ATOM 262 CG PHE A 22 4.259 3.028 1.127 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.667 1.815 1.439 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.449 4.092 0.765 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.294 1.666 1.390 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.075 3.949 0.715 1.00 0.00 C ATOM 267 CZ PHE A 22 1.497 2.735 1.029 1.00 0.00 C ATOM 0 H PHE A 22 6.439 0.446 0.538 1.00 0.00 H new ATOM 0 HA PHE A 22 6.274 3.006 -0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.118 2.796 2.129 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.997 4.249 1.157 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.285 0.977 1.724 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.896 5.044 0.519 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.845 0.715 1.634 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.454 4.786 0.431 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.424 2.621 0.992 1.00 0.00 H new ATOM 277 N SER A 23 8.617 3.628 -0.064 1.00 0.00 N ATOM 278 CA SER A 23 10.056 3.782 0.116 1.00 0.00 C ATOM 279 C SER A 23 10.402 3.971 1.590 1.00 0.00 C ATOM 280 O SER A 23 11.299 3.313 2.117 1.00 0.00 O ATOM 281 CB SER A 23 10.568 4.973 -0.696 1.00 0.00 C ATOM 282 OG SER A 23 11.909 4.772 -1.106 1.00 0.00 O ATOM 0 H SER A 23 8.154 4.440 -0.471 1.00 0.00 H new ATOM 0 HA SER A 23 10.541 2.873 -0.240 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.935 5.119 -1.571 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.500 5.881 -0.098 1.00 0.00 H new ATOM 0 HG SER A 23 12.212 5.546 -1.625 1.00 0.00 H new ATOM 288 N ARG A 24 9.684 4.874 2.249 1.00 0.00 N ATOM 289 CA ARG A 24 9.914 5.151 3.661 1.00 0.00 C ATOM 290 C ARG A 24 8.791 4.576 4.519 1.00 0.00 C ATOM 291 O ARG A 24 7.726 4.223 4.011 1.00 0.00 O ATOM 292 CB ARG A 24 10.028 6.659 3.895 1.00 0.00 C ATOM 293 CG ARG A 24 10.756 7.395 2.782 1.00 0.00 C ATOM 294 CD ARG A 24 11.468 8.632 3.305 1.00 0.00 C ATOM 295 NE ARG A 24 12.655 8.292 4.085 1.00 0.00 N ATOM 296 CZ ARG A 24 13.655 9.137 4.309 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.611 10.366 3.814 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.701 8.753 5.029 1.00 0.00 N ATOM 0 H ARG A 24 8.938 5.427 1.827 1.00 0.00 H new ATOM 0 HA ARG A 24 10.850 4.673 3.951 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.028 7.078 4.002 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.549 6.834 4.836 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.480 6.727 2.316 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.044 7.683 2.009 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.755 9.267 2.467 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.782 9.211 3.923 1.00 0.00 H new ATOM 0 HE ARG A 24 12.720 7.354 4.480 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.808 10.664 3.260 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.380 11.013 3.987 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.738 7.808 5.411 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.468 9.403 5.200 1.00 0.00 H new ATOM 312 N LYS A 25 9.036 4.484 5.821 1.00 0.00 N ATOM 313 CA LYS A 25 8.046 3.952 6.751 1.00 0.00 C ATOM 314 C LYS A 25 6.797 4.828 6.775 1.00 0.00 C ATOM 315 O LYS A 25 5.682 4.340 6.595 1.00 0.00 O ATOM 316 CB LYS A 25 8.640 3.852 8.158 1.00 0.00 C ATOM 317 CG LYS A 25 7.635 3.423 9.213 1.00 0.00 C ATOM 318 CD LYS A 25 7.415 1.920 9.195 1.00 0.00 C ATOM 319 CE LYS A 25 6.933 1.411 10.545 1.00 0.00 C ATOM 320 NZ LYS A 25 7.205 -0.043 10.718 1.00 0.00 N ATOM 0 H LYS A 25 9.912 4.771 6.257 1.00 0.00 H new ATOM 0 HA LYS A 25 7.763 2.956 6.412 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.466 3.141 8.145 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.057 4.820 8.437 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.988 3.728 10.198 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.687 3.933 9.042 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.683 1.667 8.427 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.345 1.418 8.927 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.425 1.970 11.341 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.863 1.594 10.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.862 -0.352 11.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.715 -0.579 9.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.229 -0.215 10.651 1.00 0.00 H new ATOM 334 N TYR A 26 6.993 6.123 6.998 1.00 0.00 N ATOM 335 CA TYR A 26 5.882 7.066 7.047 1.00 0.00 C ATOM 336 C TYR A 26 5.033 6.973 5.783 1.00 0.00 C ATOM 337 O TYR A 26 3.804 7.016 5.844 1.00 0.00 O ATOM 338 CB TYR A 26 6.405 8.493 7.220 1.00 0.00 C ATOM 339 CG TYR A 26 6.615 9.223 5.913 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.781 9.048 5.176 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.650 10.088 5.414 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.978 9.713 3.982 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.838 10.757 4.220 1.00 0.00 C ATOM 344 CZ TYR A 26 7.003 10.566 3.507 1.00 0.00 C ATOM 345 OH TYR A 26 7.195 11.231 2.318 1.00 0.00 O ATOM 0 H TYR A 26 7.910 6.543 7.148 1.00 0.00 H new ATOM 0 HA TYR A 26 5.257 6.809 7.902 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.702 9.057 7.833 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.349 8.462 7.765 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.546 8.380 5.544 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.736 10.240 5.969 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.890 9.566 3.423 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.077 11.426 3.847 1.00 0.00 H new ATOM 0 HH TYR A 26 6.414 11.790 2.126 1.00 0.00 H new ATOM 355 N GLN A 27 5.697 6.845 4.639 1.00 0.00 N ATOM 356 CA GLN A 27 5.004 6.746 3.361 1.00 0.00 C ATOM 357 C GLN A 27 3.945 5.649 3.399 1.00 0.00 C ATOM 358 O GLN A 27 2.952 5.704 2.672 1.00 0.00 O ATOM 359 CB GLN A 27 6.002 6.468 2.235 1.00 0.00 C ATOM 360 CG GLN A 27 6.893 7.655 1.905 1.00 0.00 C ATOM 361 CD GLN A 27 7.440 7.598 0.493 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.040 6.752 -0.307 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.361 8.502 0.178 1.00 0.00 N ATOM 0 H GLN A 27 6.714 6.807 4.571 1.00 0.00 H new ATOM 0 HA GLN A 27 4.508 7.698 3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.628 5.621 2.517 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.454 6.175 1.339 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.326 8.577 2.034 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.723 7.689 2.611 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.664 9.185 0.872 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.766 8.513 -0.758 1.00 0.00 H new ATOM 372 N LEU A 28 4.162 4.654 4.252 1.00 0.00 N ATOM 373 CA LEU A 28 3.226 3.543 4.385 1.00 0.00 C ATOM 374 C LEU A 28 2.137 3.868 5.403 1.00 0.00 C ATOM 375 O LEU A 28 0.953 3.639 5.155 1.00 0.00 O ATOM 376 CB LEU A 28 3.968 2.272 4.803 1.00 0.00 C ATOM 377 CG LEU A 28 3.126 1.201 5.496 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.877 0.895 4.684 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.945 -0.063 5.714 1.00 0.00 C ATOM 0 H LEU A 28 4.978 4.594 4.862 1.00 0.00 H new ATOM 0 HA LEU A 28 2.755 3.379 3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.421 1.831 3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.783 2.554 5.470 1.00 0.00 H new ATOM 0 HG LEU A 28 2.817 1.583 6.469 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.290 0.130 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.280 1.801 4.580 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.164 0.534 3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.330 -0.815 6.208 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.284 -0.447 4.752 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.809 0.166 6.338 1.00 0.00 H new ATOM 391 N ILE A 29 2.546 4.403 6.548 1.00 0.00 N ATOM 392 CA ILE A 29 1.606 4.763 7.602 1.00 0.00 C ATOM 393 C ILE A 29 0.497 5.663 7.067 1.00 0.00 C ATOM 394 O ILE A 29 -0.684 5.432 7.326 1.00 0.00 O ATOM 395 CB ILE A 29 2.313 5.477 8.769 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.045 4.461 9.649 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.309 6.271 9.591 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.298 3.902 9.012 1.00 0.00 C ATOM 0 H ILE A 29 3.523 4.597 6.770 1.00 0.00 H new ATOM 0 HA ILE A 29 1.171 3.832 7.967 1.00 0.00 H new ATOM 0 HB ILE A 29 3.047 6.171 8.359 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.308 4.935 10.595 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.368 3.639 9.882 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.824 6.770 10.412 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.829 7.017 8.957 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.554 5.596 9.993 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.765 3.189 9.692 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.039 3.399 8.080 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.994 4.715 8.805 1.00 0.00 H new ATOM 410 N SER A 30 0.887 6.689 6.317 1.00 0.00 N ATOM 411 CA SER A 30 -0.074 7.626 5.746 1.00 0.00 C ATOM 412 C SER A 30 -1.142 6.888 4.944 1.00 0.00 C ATOM 413 O SER A 30 -2.307 7.286 4.927 1.00 0.00 O ATOM 414 CB SER A 30 0.642 8.640 4.851 1.00 0.00 C ATOM 415 OG SER A 30 -0.288 9.404 4.102 1.00 0.00 O ATOM 0 H SER A 30 1.861 6.892 6.091 1.00 0.00 H new ATOM 0 HA SER A 30 -0.561 8.154 6.566 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.253 9.303 5.464 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.318 8.119 4.174 1.00 0.00 H new ATOM 0 HG SER A 30 0.194 10.046 3.539 1.00 0.00 H new ATOM 421 N HIS A 31 -0.735 5.810 4.280 1.00 0.00 N ATOM 422 CA HIS A 31 -1.657 5.015 3.476 1.00 0.00 C ATOM 423 C HIS A 31 -2.615 4.230 4.366 1.00 0.00 C ATOM 424 O HIS A 31 -3.831 4.278 4.178 1.00 0.00 O ATOM 425 CB HIS A 31 -0.881 4.057 2.572 1.00 0.00 C ATOM 426 CG HIS A 31 -1.747 3.039 1.896 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.514 3.322 0.786 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.962 1.733 2.177 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.166 2.235 0.415 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.848 1.256 1.242 1.00 0.00 N ATOM 0 H HIS A 31 0.226 5.468 4.283 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.241 5.696 2.856 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.353 4.634 1.813 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.125 3.543 3.165 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.519 1.170 2.986 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.844 2.160 -0.422 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.203 0.301 1.194 1.00 0.00 H new ATOM 438 N GLN A 32 -2.060 3.508 5.334 1.00 0.00 N ATOM 439 CA GLN A 32 -2.867 2.712 6.251 1.00 0.00 C ATOM 440 C GLN A 32 -4.059 3.513 6.764 1.00 0.00 C ATOM 441 O GLN A 32 -5.138 2.964 6.988 1.00 0.00 O ATOM 442 CB GLN A 32 -2.015 2.233 7.429 1.00 0.00 C ATOM 443 CG GLN A 32 -0.786 1.444 7.009 1.00 0.00 C ATOM 444 CD GLN A 32 -0.215 0.608 8.137 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.226 1.138 9.157 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.222 -0.708 7.961 1.00 0.00 N ATOM 0 H GLN A 32 -1.055 3.458 5.503 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.242 1.846 5.706 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.700 3.097 8.014 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.629 1.613 8.082 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.045 0.793 6.174 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.022 2.133 6.650 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.597 -1.105 7.100 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.148 -1.322 8.687 1.00 0.00 H new ATOM 455 N ARG A 33 -3.857 4.814 6.947 1.00 0.00 N ATOM 456 CA ARG A 33 -4.915 5.690 7.435 1.00 0.00 C ATOM 457 C ARG A 33 -6.236 5.391 6.732 1.00 0.00 C ATOM 458 O ARG A 33 -7.298 5.388 7.355 1.00 0.00 O ATOM 459 CB ARG A 33 -4.532 7.156 7.221 1.00 0.00 C ATOM 460 CG ARG A 33 -3.201 7.535 7.850 1.00 0.00 C ATOM 461 CD ARG A 33 -3.366 7.932 9.308 1.00 0.00 C ATOM 462 NE ARG A 33 -3.219 6.790 10.207 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.099 6.903 11.525 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.109 8.100 12.095 1.00 0.00 N ATOM 465 NH2 ARG A 33 -2.969 5.817 12.276 1.00 0.00 N ATOM 0 H ARG A 33 -2.970 5.284 6.765 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.041 5.506 8.502 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.490 7.359 6.151 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.314 7.792 7.636 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.511 6.695 7.777 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.757 8.362 7.295 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.627 8.691 9.563 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.348 8.383 9.452 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.208 5.855 9.800 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.209 8.937 11.521 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.017 8.184 13.107 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.961 4.894 11.841 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.877 5.905 13.288 1.00 0.00 H new ATOM 479 N THR A 34 -6.163 5.140 5.428 1.00 0.00 N ATOM 480 CA THR A 34 -7.351 4.841 4.639 1.00 0.00 C ATOM 481 C THR A 34 -8.029 3.565 5.127 1.00 0.00 C ATOM 482 O THR A 34 -9.254 3.450 5.095 1.00 0.00 O ATOM 483 CB THR A 34 -7.010 4.689 3.145 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.318 3.456 2.923 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.153 5.851 2.665 1.00 0.00 C ATOM 0 H THR A 34 -5.293 5.138 4.896 1.00 0.00 H new ATOM 0 HA THR A 34 -8.033 5.682 4.764 1.00 0.00 H new ATOM 0 HB THR A 34 -7.942 4.688 2.581 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.410 3.520 3.287 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.925 5.722 1.607 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.695 6.786 2.808 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.225 5.879 3.236 1.00 0.00 H new ATOM 493 N HIS A 35 -7.223 2.609 5.578 1.00 0.00 N ATOM 494 CA HIS A 35 -7.746 1.341 6.074 1.00 0.00 C ATOM 495 C HIS A 35 -8.424 1.525 7.428 1.00 0.00 C ATOM 496 O HIS A 35 -9.494 0.970 7.678 1.00 0.00 O ATOM 497 CB HIS A 35 -6.621 0.312 6.190 1.00 0.00 C ATOM 498 CG HIS A 35 -6.256 -0.326 4.885 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.069 -1.231 4.236 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.158 -0.183 4.106 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.486 -1.619 3.116 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.326 -0.998 3.013 1.00 0.00 N ATOM 0 H HIS A 35 -6.207 2.688 5.610 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.488 0.979 5.362 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.738 0.796 6.608 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.921 -0.465 6.893 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.309 0.453 4.306 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.890 -2.325 2.405 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.662 -1.106 2.246 1.00 0.00 H new