USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 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 15 CYS SG : rot 20:sc= -1.5 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.307 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 164:sc= -1.4 (180deg=-1.98) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.07 K(o=-4.1,f=-9.9!) USER MOD Set 1.5: A 32 GLN : amide:sc= 0 K(o=-4.1,f=-4.7) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -0.472 K(o=-4.1,f=-5.3) USER MOD Single : A 11 ASN : amide:sc= -3.91! C(o=-3.9!,f=-9.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.79 K(o=-0.79,f=-0.065) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= -0.0164 (180deg=-0.26) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0627 K(o=-0.063,f=-2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -72:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.042 -1.634 -1.890 1.00 0.00 N ATOM 103 CA ASN A 11 10.101 -1.075 -0.926 1.00 0.00 C ATOM 104 C ASN A 11 10.096 -1.890 0.364 1.00 0.00 C ATOM 105 O ASN A 11 9.347 -2.856 0.514 1.00 0.00 O ATOM 106 CB ASN A 11 8.692 -1.033 -1.522 1.00 0.00 C ATOM 107 CG ASN A 11 8.483 0.165 -2.427 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.264 1.282 -1.956 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.549 -0.061 -3.733 1.00 0.00 N ATOM 0 HA ASN A 11 10.419 -0.059 -0.692 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.512 -1.948 -2.087 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.960 -1.008 -0.715 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.416 0.707 -4.391 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.733 -1.003 -4.079 1.00 0.00 H new ATOM 116 N PRO A 12 10.950 -1.493 1.319 1.00 0.00 N ATOM 117 CA PRO A 12 11.062 -2.172 2.613 1.00 0.00 C ATOM 118 C PRO A 12 9.832 -1.959 3.488 1.00 0.00 C ATOM 119 O PRO A 12 9.725 -2.528 4.575 1.00 0.00 O ATOM 120 CB PRO A 12 12.292 -1.520 3.250 1.00 0.00 C ATOM 121 CG PRO A 12 12.382 -0.177 2.612 1.00 0.00 C ATOM 122 CD PRO A 12 11.872 -0.351 1.208 1.00 0.00 C ATOM 0 HA PRO A 12 11.146 -3.253 2.500 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.181 -1.438 4.331 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.192 -2.107 3.065 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.785 0.555 3.156 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.409 0.187 2.612 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.362 0.544 0.852 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.683 -0.555 0.509 1.00 0.00 H new ATOM 130 N TYR A 13 8.906 -1.136 3.008 1.00 0.00 N ATOM 131 CA TYR A 13 7.684 -0.846 3.748 1.00 0.00 C ATOM 132 C TYR A 13 6.450 -1.181 2.915 1.00 0.00 C ATOM 133 O TYR A 13 6.072 -0.430 2.017 1.00 0.00 O ATOM 134 CB TYR A 13 7.650 0.626 4.161 1.00 0.00 C ATOM 135 CG TYR A 13 8.909 1.089 4.858 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.098 0.863 6.216 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.910 1.752 4.159 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.247 1.285 6.857 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.063 2.176 4.792 1.00 0.00 C ATOM 140 CZ TYR A 13 11.226 1.940 6.141 1.00 0.00 C ATOM 141 OH TYR A 13 12.372 2.362 6.775 1.00 0.00 O ATOM 0 H TYR A 13 8.979 -0.658 2.110 1.00 0.00 H new ATOM 0 HA TYR A 13 7.676 -1.468 4.643 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.489 1.240 3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.798 0.790 4.821 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.334 0.349 6.780 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.785 1.939 3.103 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.377 1.103 7.913 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.832 2.689 4.234 1.00 0.00 H new ATOM 0 HH TYR A 13 12.960 2.805 6.128 1.00 0.00 H new ATOM 151 N GLU A 14 5.827 -2.315 3.222 1.00 0.00 N ATOM 152 CA GLU A 14 4.636 -2.750 2.502 1.00 0.00 C ATOM 153 C GLU A 14 3.429 -2.811 3.434 1.00 0.00 C ATOM 154 O GLU A 14 3.563 -3.092 4.625 1.00 0.00 O ATOM 155 CB GLU A 14 4.871 -4.120 1.864 1.00 0.00 C ATOM 156 CG GLU A 14 5.423 -4.047 0.450 1.00 0.00 C ATOM 157 CD GLU A 14 6.300 -5.234 0.104 1.00 0.00 C ATOM 158 OE1 GLU A 14 7.491 -5.221 0.480 1.00 0.00 O ATOM 159 OE2 GLU A 14 5.796 -6.176 -0.542 1.00 0.00 O ATOM 0 H GLU A 14 6.127 -2.948 3.963 1.00 0.00 H new ATOM 0 HA GLU A 14 4.431 -2.022 1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.563 -4.687 2.486 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.931 -4.671 1.850 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.595 -3.994 -0.257 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.999 -3.129 0.336 1.00 0.00 H new ATOM 166 N CYS A 15 2.249 -2.545 2.883 1.00 0.00 N ATOM 167 CA CYS A 15 1.018 -2.568 3.662 1.00 0.00 C ATOM 168 C CYS A 15 0.488 -3.992 3.801 1.00 0.00 C ATOM 169 O CYS A 15 0.047 -4.600 2.826 1.00 0.00 O ATOM 170 CB CYS A 15 -0.042 -1.680 3.007 1.00 0.00 C ATOM 171 SG CYS A 15 -1.434 -1.252 4.101 1.00 0.00 S ATOM 0 H CYS A 15 2.120 -2.311 1.899 1.00 0.00 H new ATOM 0 HA CYS A 15 1.241 -2.183 4.657 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.432 -0.761 2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.431 -2.188 2.124 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.080 -1.421 5.340 1.00 0.00 H new ATOM 176 N HIS A 16 0.536 -4.518 5.021 1.00 0.00 N ATOM 177 CA HIS A 16 0.061 -5.871 5.289 1.00 0.00 C ATOM 178 C HIS A 16 -1.461 -5.940 5.201 1.00 0.00 C ATOM 179 O HIS A 16 -2.050 -7.014 5.316 1.00 0.00 O ATOM 180 CB HIS A 16 0.524 -6.333 6.671 1.00 0.00 C ATOM 181 CG HIS A 16 -0.074 -5.548 7.797 1.00 0.00 C ATOM 182 ND1 HIS A 16 -0.174 -6.034 9.084 1.00 0.00 N ATOM 183 CD2 HIS A 16 -0.603 -4.302 7.825 1.00 0.00 C ATOM 184 CE1 HIS A 16 -0.741 -5.122 9.853 1.00 0.00 C ATOM 185 NE2 HIS A 16 -1.010 -4.061 9.114 1.00 0.00 N ATOM 0 H HIS A 16 0.899 -4.028 5.839 1.00 0.00 H new ATOM 0 HA HIS A 16 0.482 -6.533 4.533 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.269 -7.385 6.797 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.610 -6.259 6.724 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.689 -3.624 6.989 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.949 -5.226 10.908 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.449 -3.202 9.447 1.00 0.00 H new ATOM 193 N GLU A 17 -2.090 -4.787 4.997 1.00 0.00 N ATOM 194 CA GLU A 17 -3.543 -4.717 4.896 1.00 0.00 C ATOM 195 C GLU A 17 -4.007 -5.059 3.483 1.00 0.00 C ATOM 196 O GLU A 17 -4.886 -5.900 3.292 1.00 0.00 O ATOM 197 CB GLU A 17 -4.037 -3.322 5.283 1.00 0.00 C ATOM 198 CG GLU A 17 -3.673 -2.919 6.702 1.00 0.00 C ATOM 199 CD GLU A 17 -4.618 -1.880 7.274 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.824 -2.180 7.400 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.151 -0.768 7.596 1.00 0.00 O ATOM 0 H GLU A 17 -1.616 -3.889 4.898 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.965 -5.448 5.586 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.620 -2.593 4.589 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.121 -3.285 5.171 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.681 -3.803 7.340 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.656 -2.526 6.715 1.00 0.00 H new ATOM 208 N CYS A 18 -3.409 -4.401 2.495 1.00 0.00 N ATOM 209 CA CYS A 18 -3.760 -4.633 1.099 1.00 0.00 C ATOM 210 C CYS A 18 -2.589 -5.250 0.339 1.00 0.00 C ATOM 211 O CYS A 18 -2.763 -6.196 -0.428 1.00 0.00 O ATOM 212 CB CYS A 18 -4.181 -3.322 0.432 1.00 0.00 C ATOM 213 SG CYS A 18 -2.918 -2.011 0.507 1.00 0.00 S ATOM 0 H CYS A 18 -2.679 -3.703 2.636 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.597 -5.331 1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.423 -3.519 -0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.093 -2.961 0.908 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.534 -1.848 1.738 1.00 0.00 H new ATOM 218 N GLY A 19 -1.396 -4.707 0.560 1.00 0.00 N ATOM 219 CA GLY A 19 -0.214 -5.216 -0.111 1.00 0.00 C ATOM 220 C GLY A 19 0.548 -4.132 -0.847 1.00 0.00 C ATOM 221 O GLY A 19 1.313 -4.417 -1.769 1.00 0.00 O ATOM 0 H GLY A 19 -1.227 -3.924 1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.443 -5.683 0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.507 -5.993 -0.817 1.00 0.00 H new ATOM 225 N LYS A 20 0.337 -2.884 -0.442 1.00 0.00 N ATOM 226 CA LYS A 20 1.009 -1.752 -1.070 1.00 0.00 C ATOM 227 C LYS A 20 2.481 -1.707 -0.676 1.00 0.00 C ATOM 228 O LYS A 20 2.926 -2.460 0.190 1.00 0.00 O ATOM 229 CB LYS A 20 0.323 -0.443 -0.673 1.00 0.00 C ATOM 230 CG LYS A 20 0.736 0.743 -1.527 1.00 0.00 C ATOM 231 CD LYS A 20 -0.308 1.846 -1.493 1.00 0.00 C ATOM 232 CE LYS A 20 -1.371 1.640 -2.561 1.00 0.00 C ATOM 233 NZ LYS A 20 -2.150 0.392 -2.335 1.00 0.00 N ATOM 0 H LYS A 20 -0.294 -2.631 0.318 1.00 0.00 H new ATOM 0 HA LYS A 20 0.945 -1.876 -2.151 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.757 -0.572 -0.744 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.550 -0.225 0.371 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.690 1.133 -1.172 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.888 0.416 -2.556 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.779 1.873 -0.510 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.176 2.811 -1.641 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.048 2.494 -2.569 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.897 1.600 -3.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.021 0.419 -2.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.578 -0.430 -2.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.396 0.314 -1.328 1.00 0.00 H new ATOM 247 N ALA A 21 3.233 -0.817 -1.316 1.00 0.00 N ATOM 248 CA ALA A 21 4.655 -0.672 -1.030 1.00 0.00 C ATOM 249 C ALA A 21 5.063 0.797 -1.009 1.00 0.00 C ATOM 250 O ALA A 21 4.541 1.608 -1.775 1.00 0.00 O ATOM 251 CB ALA A 21 5.481 -1.436 -2.054 1.00 0.00 C ATOM 0 H ALA A 21 2.881 -0.186 -2.036 1.00 0.00 H new ATOM 0 HA ALA A 21 4.846 -1.090 -0.042 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.541 -1.318 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.217 -2.493 -2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.277 -1.045 -3.051 1.00 0.00 H new ATOM 257 N PHE A 22 5.998 1.135 -0.127 1.00 0.00 N ATOM 258 CA PHE A 22 6.475 2.507 -0.005 1.00 0.00 C ATOM 259 C PHE A 22 7.980 2.540 0.243 1.00 0.00 C ATOM 260 O PHE A 22 8.569 1.553 0.684 1.00 0.00 O ATOM 261 CB PHE A 22 5.744 3.225 1.131 1.00 0.00 C ATOM 262 CG PHE A 22 4.251 3.068 1.076 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.657 1.853 1.377 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.441 4.136 0.724 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.284 1.706 1.326 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.067 3.995 0.672 1.00 0.00 C ATOM 267 CZ PHE A 22 1.488 2.778 0.975 1.00 0.00 C ATOM 0 H PHE A 22 6.440 0.477 0.514 1.00 0.00 H new ATOM 0 HA PHE A 22 6.268 3.021 -0.943 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.107 2.842 2.085 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.991 4.286 1.098 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.274 1.011 1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.889 5.090 0.487 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.834 0.753 1.561 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.447 4.835 0.395 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.415 2.665 0.937 1.00 0.00 H new ATOM 277 N SER A 23 8.597 3.682 -0.044 1.00 0.00 N ATOM 278 CA SER A 23 10.034 3.844 0.143 1.00 0.00 C ATOM 279 C SER A 23 10.372 4.024 1.620 1.00 0.00 C ATOM 280 O SER A 23 11.239 3.335 2.158 1.00 0.00 O ATOM 281 CB SER A 23 10.543 5.044 -0.658 1.00 0.00 C ATOM 282 OG SER A 23 11.887 4.853 -1.063 1.00 0.00 O ATOM 0 H SER A 23 8.124 4.509 -0.407 1.00 0.00 H new ATOM 0 HA SER A 23 10.526 2.941 -0.218 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.913 5.193 -1.535 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.467 5.948 -0.053 1.00 0.00 H new ATOM 0 HG SER A 23 12.188 5.633 -1.575 1.00 0.00 H new ATOM 288 N ARG A 24 9.681 4.955 2.270 1.00 0.00 N ATOM 289 CA ARG A 24 9.908 5.228 3.684 1.00 0.00 C ATOM 290 C ARG A 24 8.798 4.623 4.539 1.00 0.00 C ATOM 291 O ARG A 24 7.727 4.284 4.036 1.00 0.00 O ATOM 292 CB ARG A 24 9.991 6.736 3.928 1.00 0.00 C ATOM 293 CG ARG A 24 10.725 7.491 2.831 1.00 0.00 C ATOM 294 CD ARG A 24 11.440 8.715 3.380 1.00 0.00 C ATOM 295 NE ARG A 24 12.647 9.030 2.621 1.00 0.00 N ATOM 296 CZ ARG A 24 13.364 10.133 2.806 1.00 0.00 C ATOM 297 NH1 ARG A 24 12.999 11.020 3.721 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.451 10.349 2.075 1.00 0.00 N ATOM 0 H ARG A 24 8.959 5.533 1.840 1.00 0.00 H new ATOM 0 HA ARG A 24 10.854 4.769 3.970 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.982 7.137 4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.493 6.915 4.879 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.448 6.830 2.354 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.016 7.797 2.061 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.764 9.570 3.358 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.703 8.544 4.424 1.00 0.00 H new ATOM 0 HE ARG A 24 12.956 8.367 1.910 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.165 10.857 4.286 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.552 11.866 3.860 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.736 9.668 1.371 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.001 11.196 2.217 1.00 0.00 H new ATOM 312 N LYS A 25 9.062 4.491 5.835 1.00 0.00 N ATOM 313 CA LYS A 25 8.087 3.929 6.761 1.00 0.00 C ATOM 314 C LYS A 25 6.829 4.790 6.815 1.00 0.00 C ATOM 315 O LYS A 25 5.713 4.282 6.700 1.00 0.00 O ATOM 316 CB LYS A 25 8.694 3.806 8.161 1.00 0.00 C ATOM 317 CG LYS A 25 7.723 3.274 9.200 1.00 0.00 C ATOM 318 CD LYS A 25 7.609 1.760 9.132 1.00 0.00 C ATOM 319 CE LYS A 25 6.734 1.217 10.251 1.00 0.00 C ATOM 320 NZ LYS A 25 7.332 1.462 11.593 1.00 0.00 N ATOM 0 H LYS A 25 9.944 4.766 6.267 1.00 0.00 H new ATOM 0 HA LYS A 25 7.812 2.937 6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.561 3.147 8.115 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.054 4.785 8.479 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.055 3.571 10.195 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.741 3.721 9.045 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.192 1.468 8.168 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.602 1.316 9.197 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.750 1.684 10.201 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.586 0.146 10.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.852 0.869 12.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.344 1.224 11.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.218 2.464 11.846 1.00 0.00 H new ATOM 334 N TYR A 26 7.016 6.093 6.988 1.00 0.00 N ATOM 335 CA TYR A 26 5.896 7.024 7.058 1.00 0.00 C ATOM 336 C TYR A 26 5.047 6.950 5.793 1.00 0.00 C ATOM 337 O TYR A 26 3.818 6.992 5.854 1.00 0.00 O ATOM 338 CB TYR A 26 6.404 8.452 7.263 1.00 0.00 C ATOM 339 CG TYR A 26 6.574 9.224 5.974 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.722 9.085 5.204 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.587 10.094 5.527 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.882 9.789 4.026 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.738 10.801 4.350 1.00 0.00 C ATOM 344 CZ TYR A 26 6.887 10.646 3.603 1.00 0.00 C ATOM 345 OH TYR A 26 7.041 11.349 2.431 1.00 0.00 O ATOM 0 H TYR A 26 7.933 6.529 7.082 1.00 0.00 H new ATOM 0 HA TYR A 26 5.274 6.742 7.908 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.708 8.987 7.908 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.360 8.417 7.785 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.503 8.415 5.532 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.686 10.220 6.110 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.781 9.669 3.440 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.960 11.472 4.016 1.00 0.00 H new ATOM 0 HH TYR A 26 6.249 11.906 2.277 1.00 0.00 H new ATOM 355 N GLN A 27 5.712 6.840 4.647 1.00 0.00 N ATOM 356 CA GLN A 27 5.019 6.760 3.367 1.00 0.00 C ATOM 357 C GLN A 27 3.957 5.666 3.389 1.00 0.00 C ATOM 358 O GLN A 27 2.969 5.730 2.657 1.00 0.00 O ATOM 359 CB GLN A 27 6.018 6.496 2.239 1.00 0.00 C ATOM 360 CG GLN A 27 6.871 7.703 1.885 1.00 0.00 C ATOM 361 CD GLN A 27 7.456 7.616 0.490 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.141 6.702 -0.272 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.314 8.570 0.146 1.00 0.00 N ATOM 0 H GLN A 27 6.729 6.804 4.579 1.00 0.00 H new ATOM 0 HA GLN A 27 4.525 7.715 3.190 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.671 5.673 2.529 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.474 6.174 1.351 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.266 8.606 1.965 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.681 7.796 2.609 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.547 9.309 0.809 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.740 8.563 -0.781 1.00 0.00 H new ATOM 372 N LEU A 28 4.168 4.662 4.233 1.00 0.00 N ATOM 373 CA LEU A 28 3.228 3.552 4.351 1.00 0.00 C ATOM 374 C LEU A 28 2.143 3.864 5.377 1.00 0.00 C ATOM 375 O LEU A 28 0.963 3.597 5.147 1.00 0.00 O ATOM 376 CB LEU A 28 3.967 2.273 4.747 1.00 0.00 C ATOM 377 CG LEU A 28 3.122 1.191 5.421 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.868 0.910 4.609 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.935 -0.082 5.607 1.00 0.00 C ATOM 0 H LEU A 28 4.981 4.593 4.845 1.00 0.00 H new ATOM 0 HA LEU A 28 2.753 3.405 3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.420 1.847 3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.782 2.541 5.420 1.00 0.00 H new ATOM 0 HG LEU A 28 2.820 1.553 6.404 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.279 0.138 5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.276 1.821 4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.149 0.569 3.612 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.318 -0.841 6.088 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.267 -0.447 4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.803 0.129 6.231 1.00 0.00 H new ATOM 391 N ILE A 29 2.550 4.433 6.507 1.00 0.00 N ATOM 392 CA ILE A 29 1.611 4.784 7.565 1.00 0.00 C ATOM 393 C ILE A 29 0.484 5.662 7.032 1.00 0.00 C ATOM 394 O ILE A 29 -0.692 5.398 7.280 1.00 0.00 O ATOM 395 CB ILE A 29 2.316 5.518 8.721 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.067 4.521 9.606 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.306 6.307 9.542 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.355 4.019 8.992 1.00 0.00 C ATOM 0 H ILE A 29 3.523 4.660 6.713 1.00 0.00 H new ATOM 0 HA ILE A 29 1.193 3.849 7.939 1.00 0.00 H new ATOM 0 HB ILE A 29 3.039 6.217 8.300 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.290 4.993 10.563 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.417 3.671 9.814 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.819 6.820 10.355 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.812 7.040 8.904 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.562 5.626 9.955 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.834 3.317 9.674 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.137 3.518 8.049 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.023 4.861 8.810 1.00 0.00 H new ATOM 410 N SER A 30 0.853 6.706 6.297 1.00 0.00 N ATOM 411 CA SER A 30 -0.127 7.625 5.729 1.00 0.00 C ATOM 412 C SER A 30 -1.185 6.867 4.932 1.00 0.00 C ATOM 413 O SER A 30 -2.349 7.266 4.887 1.00 0.00 O ATOM 414 CB SER A 30 0.566 8.652 4.831 1.00 0.00 C ATOM 415 OG SER A 30 -0.183 9.853 4.759 1.00 0.00 O ATOM 0 H SER A 30 1.823 6.937 6.081 1.00 0.00 H new ATOM 0 HA SER A 30 -0.620 8.145 6.551 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.563 8.864 5.217 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.693 8.238 3.831 1.00 0.00 H new ATOM 0 HG SER A 30 0.281 10.494 4.181 1.00 0.00 H new ATOM 421 N HIS A 31 -0.771 5.771 4.304 1.00 0.00 N ATOM 422 CA HIS A 31 -1.682 4.955 3.509 1.00 0.00 C ATOM 423 C HIS A 31 -2.606 4.140 4.407 1.00 0.00 C ATOM 424 O HIS A 31 -3.816 4.091 4.186 1.00 0.00 O ATOM 425 CB HIS A 31 -0.894 4.023 2.588 1.00 0.00 C ATOM 426 CG HIS A 31 -1.740 2.981 1.924 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.546 3.246 0.837 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.901 1.665 2.198 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.168 2.139 0.473 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.794 1.165 1.282 1.00 0.00 N ATOM 0 H HIS A 31 0.189 5.428 4.330 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.292 5.623 2.901 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.397 4.618 1.822 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.112 3.530 3.166 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.417 1.112 2.989 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.864 2.046 -0.347 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.116 0.198 1.234 1.00 0.00 H new ATOM 438 N GLN A 32 -2.028 3.502 5.419 1.00 0.00 N ATOM 439 CA GLN A 32 -2.801 2.687 6.350 1.00 0.00 C ATOM 440 C GLN A 32 -4.008 3.458 6.874 1.00 0.00 C ATOM 441 O GLN A 32 -5.042 2.869 7.191 1.00 0.00 O ATOM 442 CB GLN A 32 -1.922 2.237 7.518 1.00 0.00 C ATOM 443 CG GLN A 32 -0.690 1.457 7.087 1.00 0.00 C ATOM 444 CD GLN A 32 -0.094 0.638 8.215 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.396 1.186 9.203 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.132 -0.682 8.073 1.00 0.00 N ATOM 0 H GLN A 32 -1.028 3.533 5.616 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.159 1.808 5.814 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.607 3.114 8.084 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.516 1.619 8.192 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.954 0.795 6.262 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.061 2.151 6.711 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.548 -1.093 7.237 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.255 -1.284 8.800 1.00 0.00 H new ATOM 455 N ARG A 33 -3.869 4.776 6.964 1.00 0.00 N ATOM 456 CA ARG A 33 -4.949 5.627 7.451 1.00 0.00 C ATOM 457 C ARG A 33 -6.235 5.374 6.671 1.00 0.00 C ATOM 458 O ARG A 33 -7.334 5.446 7.223 1.00 0.00 O ATOM 459 CB ARG A 33 -4.554 7.101 7.341 1.00 0.00 C ATOM 460 CG ARG A 33 -3.215 7.423 7.984 1.00 0.00 C ATOM 461 CD ARG A 33 -3.260 7.232 9.492 1.00 0.00 C ATOM 462 NE ARG A 33 -3.650 8.455 10.187 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.798 9.425 10.500 1.00 0.00 C ATOM 464 NH1 ARG A 33 -1.516 9.315 10.182 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.229 10.509 11.133 1.00 0.00 N ATOM 0 H ARG A 33 -3.020 5.278 6.706 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.126 5.382 8.498 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.518 7.381 6.288 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.327 7.711 7.807 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.442 6.783 7.558 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.938 8.452 7.755 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.964 6.436 9.736 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.281 6.910 9.846 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.630 8.571 10.446 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.181 8.484 9.695 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.865 10.062 10.424 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.215 10.598 11.379 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.574 11.253 11.373 1.00 0.00 H new ATOM 479 N THR A 34 -6.092 5.076 5.383 1.00 0.00 N ATOM 480 CA THR A 34 -7.241 4.814 4.526 1.00 0.00 C ATOM 481 C THR A 34 -7.982 3.558 4.970 1.00 0.00 C ATOM 482 O THR A 34 -9.171 3.395 4.692 1.00 0.00 O ATOM 483 CB THR A 34 -6.820 4.655 3.054 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.154 3.401 2.867 1.00 0.00 O ATOM 485 CG2 THR A 34 -5.901 5.790 2.628 1.00 0.00 C ATOM 0 H THR A 34 -5.190 5.010 4.911 1.00 0.00 H new ATOM 0 HA THR A 34 -7.904 5.675 4.615 1.00 0.00 H new ATOM 0 HB THR A 34 -7.719 4.685 2.438 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.266 3.438 3.279 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.617 5.656 1.584 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.420 6.741 2.743 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.006 5.787 3.251 1.00 0.00 H new ATOM 493 N HIS A 35 -7.273 2.671 5.661 1.00 0.00 N ATOM 494 CA HIS A 35 -7.864 1.428 6.144 1.00 0.00 C ATOM 495 C HIS A 35 -8.617 1.657 7.451 1.00 0.00 C ATOM 496 O HIS A 35 -9.700 1.112 7.659 1.00 0.00 O ATOM 497 CB HIS A 35 -6.782 0.367 6.344 1.00 0.00 C ATOM 498 CG HIS A 35 -6.350 -0.295 5.072 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.151 -1.172 4.370 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.194 -0.203 4.374 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.505 -1.592 3.297 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.315 -1.019 3.276 1.00 0.00 N ATOM 0 H HIS A 35 -6.288 2.790 5.899 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.572 1.076 5.394 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.915 0.829 6.816 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.153 -0.393 7.032 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.336 0.400 4.632 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.885 -2.286 2.562 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.602 -1.160 2.560 1.00 0.00 H new