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= 0.023 K(o=0.023,f=-2.2!) USER MOD Set 2.1: A 15 CYS SG : rot 11:sc= -1.54 USER MOD Set 2.2: A 16 HIS :FLIP no HD1:sc= -0.229 F(o=-3.7,f=-3) USER MOD Set 2.3: A 18 CYS SG : rot -55:sc= -0.249 USER MOD Set 2.4: A 31 HIS : no HD1:sc= -0.773 K(o=-3,f=-5.2) USER MOD Set 2.5: A 32 GLN :FLIP amide:sc= 0 X(o=-3.1,f=-3) USER MOD Set 2.6: A 35 HIS : no HD1:sc= -0.257 X(o=-3,f=-3.3) USER MOD Single : A 11 ASN : amide:sc= -0.811 X(o=-0.81,f=-0.68!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0852) 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 -73:sc= 0.812 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 11.208 -1.340 -1.826 1.00 0.00 N ATOM 103 CA ASN A 11 10.100 -0.976 -0.951 1.00 0.00 C ATOM 104 C ASN A 11 10.127 -1.800 0.333 1.00 0.00 C ATOM 105 O ASN A 11 9.409 -2.789 0.480 1.00 0.00 O ATOM 106 CB ASN A 11 8.766 -1.178 -1.672 1.00 0.00 C ATOM 107 CG ASN A 11 8.730 -2.466 -2.472 1.00 0.00 C ATOM 108 OD1 ASN A 11 9.228 -3.501 -2.027 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.140 -2.409 -3.660 1.00 0.00 N ATOM 0 HA ASN A 11 10.208 0.076 -0.688 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.958 -1.185 -0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.585 -0.335 -2.338 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.086 -3.244 -4.243 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.741 -1.530 -3.989 1.00 0.00 H new ATOM 116 N PRO A 12 10.974 -1.383 1.285 1.00 0.00 N ATOM 117 CA PRO A 12 11.114 -2.067 2.574 1.00 0.00 C ATOM 118 C PRO A 12 9.882 -1.898 3.457 1.00 0.00 C ATOM 119 O PRO A 12 9.792 -2.491 4.533 1.00 0.00 O ATOM 120 CB PRO A 12 12.326 -1.382 3.210 1.00 0.00 C ATOM 121 CG PRO A 12 12.371 -0.032 2.581 1.00 0.00 C ATOM 122 CD PRO A 12 11.859 -0.212 1.178 1.00 0.00 C ATOM 0 HA PRO A 12 11.231 -3.144 2.453 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.218 -1.311 4.292 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.242 -1.940 3.017 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.754 0.677 3.134 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.387 0.364 2.578 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.319 0.669 0.831 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.672 -0.386 0.473 1.00 0.00 H new ATOM 130 N TYR A 13 8.937 -1.087 2.997 1.00 0.00 N ATOM 131 CA TYR A 13 7.711 -0.839 3.747 1.00 0.00 C ATOM 132 C TYR A 13 6.482 -1.186 2.912 1.00 0.00 C ATOM 133 O TYR A 13 6.105 -0.444 2.006 1.00 0.00 O ATOM 134 CB TYR A 13 7.646 0.625 4.187 1.00 0.00 C ATOM 135 CG TYR A 13 8.903 1.108 4.874 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.122 0.855 6.222 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.872 1.817 4.175 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.269 1.295 6.854 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.022 2.259 4.798 1.00 0.00 C ATOM 140 CZ TYR A 13 11.217 1.996 6.138 1.00 0.00 C ATOM 141 OH TYR A 13 12.361 2.436 6.763 1.00 0.00 O ATOM 0 H TYR A 13 8.996 -0.590 2.108 1.00 0.00 H new ATOM 0 HA TYR A 13 7.719 -1.477 4.630 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.456 1.250 3.314 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.800 0.755 4.862 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.383 0.305 6.786 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.723 2.026 3.126 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.423 1.091 7.903 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.765 2.808 4.239 1.00 0.00 H new ATOM 0 HH TYR A 13 12.924 2.911 6.117 1.00 0.00 H new ATOM 151 N GLU A 14 5.863 -2.319 3.226 1.00 0.00 N ATOM 152 CA GLU A 14 4.677 -2.766 2.505 1.00 0.00 C ATOM 153 C GLU A 14 3.466 -2.822 3.432 1.00 0.00 C ATOM 154 O GLU A 14 3.593 -3.113 4.622 1.00 0.00 O ATOM 155 CB GLU A 14 4.919 -4.142 1.881 1.00 0.00 C ATOM 156 CG GLU A 14 5.480 -4.080 0.470 1.00 0.00 C ATOM 157 CD GLU A 14 6.363 -5.268 0.141 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.098 -6.368 0.668 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.318 -5.096 -0.645 1.00 0.00 O ATOM 0 H GLU A 14 6.163 -2.944 3.974 1.00 0.00 H new ATOM 0 HA GLU A 14 4.474 -2.047 1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.608 -4.702 2.513 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.980 -4.695 1.866 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.657 -4.036 -0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.054 -3.161 0.351 1.00 0.00 H new ATOM 166 N CYS A 15 2.291 -2.541 2.878 1.00 0.00 N ATOM 167 CA CYS A 15 1.056 -2.558 3.653 1.00 0.00 C ATOM 168 C CYS A 15 0.545 -3.985 3.831 1.00 0.00 C ATOM 169 O CYS A 15 0.108 -4.623 2.872 1.00 0.00 O ATOM 170 CB CYS A 15 -0.012 -1.703 2.969 1.00 0.00 C ATOM 171 SG CYS A 15 -1.431 -1.293 4.035 1.00 0.00 S ATOM 0 H CYS A 15 2.168 -2.299 1.895 1.00 0.00 H new ATOM 0 HA CYS A 15 1.269 -2.142 4.638 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.447 -0.777 2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.374 -2.231 2.087 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.159 -1.619 5.264 1.00 0.00 H new ATOM 176 N HIS A 16 0.602 -4.479 5.063 1.00 0.00 N ATOM 177 CA HIS A 16 0.144 -5.830 5.367 1.00 0.00 C ATOM 178 C HIS A 16 -1.375 -5.925 5.266 1.00 0.00 C ATOM 179 O HIS A 16 -1.949 -7.005 5.400 1.00 0.00 O ATOM 180 CB HIS A 16 0.600 -6.244 6.767 1.00 0.00 C ATOM 181 CG HIS A 16 0.257 -5.244 7.828 1.00 0.00 C ATOM 182 ND1 HIS A 16 -0.926 -4.676 8.159 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 1.190 -4.715 8.694 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -0.689 -3.823 9.209 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.596 -3.866 9.513 1.00 0.00 N flip ATOM 0 H HIS A 16 0.961 -3.964 5.867 1.00 0.00 H new ATOM 0 HA HIS A 16 0.583 -6.508 4.635 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.144 -7.201 7.020 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.679 -6.397 6.758 1.00 0.00 H new ATOM 0 HD2 HIS A 16 2.243 -4.957 8.702 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.432 -3.216 9.705 1.00 0.00 H new ATOM 0 HE2 HIS A 16 1.052 -3.334 10.254 1.00 0.00 H new ATOM 193 N GLU A 17 -2.020 -4.786 5.029 1.00 0.00 N ATOM 194 CA GLU A 17 -3.472 -4.742 4.911 1.00 0.00 C ATOM 195 C GLU A 17 -3.916 -5.119 3.501 1.00 0.00 C ATOM 196 O GLU A 17 -4.750 -6.007 3.317 1.00 0.00 O ATOM 197 CB GLU A 17 -3.992 -3.347 5.265 1.00 0.00 C ATOM 198 CG GLU A 17 -3.609 -2.890 6.662 1.00 0.00 C ATOM 199 CD GLU A 17 -4.592 -1.890 7.239 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.772 -2.254 7.423 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.180 -0.742 7.508 1.00 0.00 O ATOM 0 H GLU A 17 -1.560 -3.883 4.915 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.889 -5.467 5.610 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.607 -2.630 4.539 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.078 -3.340 5.175 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.550 -3.757 7.320 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.615 -2.442 6.634 1.00 0.00 H new ATOM 208 N CYS A 18 -3.353 -4.439 2.508 1.00 0.00 N ATOM 209 CA CYS A 18 -3.690 -4.701 1.114 1.00 0.00 C ATOM 210 C CYS A 18 -2.513 -5.337 0.380 1.00 0.00 C ATOM 211 O CYS A 18 -2.676 -6.319 -0.344 1.00 0.00 O ATOM 212 CB CYS A 18 -4.100 -3.404 0.414 1.00 0.00 C ATOM 213 SG CYS A 18 -2.818 -2.110 0.436 1.00 0.00 S ATOM 0 H CYS A 18 -2.661 -3.702 2.643 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.528 -5.398 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.357 -3.628 -0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.001 -3.016 0.890 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.455 -1.879 1.663 1.00 0.00 H new ATOM 218 N GLY A 19 -1.326 -4.770 0.573 1.00 0.00 N ATOM 219 CA GLY A 19 -0.139 -5.295 -0.077 1.00 0.00 C ATOM 220 C GLY A 19 0.615 -4.233 -0.852 1.00 0.00 C ATOM 221 O GLY A 19 1.344 -4.541 -1.795 1.00 0.00 O ATOM 0 H GLY A 19 -1.165 -3.957 1.168 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.521 -5.729 0.674 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.425 -6.100 -0.754 1.00 0.00 H new ATOM 225 N LYS A 20 0.438 -2.976 -0.457 1.00 0.00 N ATOM 226 CA LYS A 20 1.107 -1.864 -1.121 1.00 0.00 C ATOM 227 C LYS A 20 2.575 -1.791 -0.716 1.00 0.00 C ATOM 228 O LYS A 20 3.033 -2.555 0.133 1.00 0.00 O ATOM 229 CB LYS A 20 0.407 -0.546 -0.782 1.00 0.00 C ATOM 230 CG LYS A 20 0.691 0.567 -1.775 1.00 0.00 C ATOM 231 CD LYS A 20 -0.413 1.612 -1.774 1.00 0.00 C ATOM 232 CE LYS A 20 -1.661 1.103 -2.479 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.480 1.046 -3.956 1.00 0.00 N ATOM 0 H LYS A 20 -0.164 -2.703 0.320 1.00 0.00 H new ATOM 0 HA LYS A 20 1.054 -2.031 -2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.669 -0.717 -0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.719 -0.224 0.211 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.642 1.041 -1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.793 0.146 -2.775 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.659 1.883 -0.747 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.059 2.518 -2.267 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.910 0.110 -2.105 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.503 1.753 -2.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.402 0.893 -4.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.072 1.942 -4.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.840 0.263 -4.197 1.00 0.00 H new ATOM 247 N ALA A 21 3.308 -0.867 -1.329 1.00 0.00 N ATOM 248 CA ALA A 21 4.724 -0.692 -1.029 1.00 0.00 C ATOM 249 C ALA A 21 5.103 0.785 -1.008 1.00 0.00 C ATOM 250 O ALA A 21 4.577 1.582 -1.785 1.00 0.00 O ATOM 251 CB ALA A 21 5.575 -1.442 -2.043 1.00 0.00 C ATOM 0 H ALA A 21 2.945 -0.228 -2.036 1.00 0.00 H new ATOM 0 HA ALA A 21 4.913 -1.103 -0.037 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.630 -1.302 -1.807 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.332 -2.504 -2.007 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.373 -1.057 -3.043 1.00 0.00 H new ATOM 257 N PHE A 22 6.017 1.144 -0.112 1.00 0.00 N ATOM 258 CA PHE A 22 6.465 2.526 0.011 1.00 0.00 C ATOM 259 C PHE A 22 7.971 2.591 0.243 1.00 0.00 C ATOM 260 O PHE A 22 8.581 1.629 0.710 1.00 0.00 O ATOM 261 CB PHE A 22 5.730 3.222 1.159 1.00 0.00 C ATOM 262 CG PHE A 22 4.238 3.058 1.103 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.650 1.840 1.405 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.424 4.121 0.749 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.278 1.687 1.354 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.051 3.974 0.696 1.00 0.00 C ATOM 267 CZ PHE A 22 1.477 2.755 1.000 1.00 0.00 C ATOM 0 H PHE A 22 6.462 0.497 0.539 1.00 0.00 H new ATOM 0 HA PHE A 22 6.237 3.040 -0.923 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.096 2.826 2.107 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.971 4.285 1.143 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.271 1.001 1.683 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.868 5.077 0.511 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.832 0.732 1.591 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.428 4.811 0.417 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.404 2.637 0.961 1.00 0.00 H new ATOM 277 N SER A 23 8.566 3.733 -0.088 1.00 0.00 N ATOM 278 CA SER A 23 10.002 3.923 0.080 1.00 0.00 C ATOM 279 C SER A 23 10.364 4.056 1.556 1.00 0.00 C ATOM 280 O SER A 23 11.249 3.359 2.054 1.00 0.00 O ATOM 281 CB SER A 23 10.466 5.165 -0.684 1.00 0.00 C ATOM 282 OG SER A 23 11.811 5.029 -1.110 1.00 0.00 O ATOM 0 H SER A 23 8.076 4.540 -0.474 1.00 0.00 H new ATOM 0 HA SER A 23 10.509 3.046 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.822 5.326 -1.549 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.370 6.044 -0.047 1.00 0.00 H new ATOM 0 HG SER A 23 12.083 5.835 -1.597 1.00 0.00 H new ATOM 288 N ARG A 24 9.674 4.955 2.250 1.00 0.00 N ATOM 289 CA ARG A 24 9.922 5.180 3.669 1.00 0.00 C ATOM 290 C ARG A 24 8.798 4.595 4.517 1.00 0.00 C ATOM 291 O ARG A 24 7.724 4.272 4.008 1.00 0.00 O ATOM 292 CB ARG A 24 10.064 6.677 3.952 1.00 0.00 C ATOM 293 CG ARG A 24 10.808 7.435 2.865 1.00 0.00 C ATOM 294 CD ARG A 24 11.459 8.696 3.411 1.00 0.00 C ATOM 295 NE ARG A 24 12.424 9.265 2.473 1.00 0.00 N ATOM 296 CZ ARG A 24 13.355 10.146 2.821 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.447 10.557 4.078 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.197 10.617 1.910 1.00 0.00 N ATOM 0 H ARG A 24 8.939 5.540 1.853 1.00 0.00 H new ATOM 0 HA ARG A 24 10.852 4.677 3.934 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.071 7.111 4.071 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.587 6.811 4.899 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.571 6.791 2.428 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.116 7.699 2.065 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.689 9.435 3.631 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.960 8.467 4.352 1.00 0.00 H new ATOM 0 HE ARG A 24 12.380 8.970 1.498 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.802 10.197 4.781 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.163 11.234 4.342 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.129 10.302 0.942 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.912 11.294 2.178 1.00 0.00 H new ATOM 312 N LYS A 25 9.051 4.461 5.815 1.00 0.00 N ATOM 313 CA LYS A 25 8.061 3.915 6.736 1.00 0.00 C ATOM 314 C LYS A 25 6.810 4.787 6.769 1.00 0.00 C ATOM 315 O LYS A 25 5.695 4.295 6.596 1.00 0.00 O ATOM 316 CB LYS A 25 8.652 3.800 8.143 1.00 0.00 C ATOM 317 CG LYS A 25 7.661 3.303 9.180 1.00 0.00 C ATOM 318 CD LYS A 25 7.431 1.805 9.059 1.00 0.00 C ATOM 319 CE LYS A 25 6.612 1.272 10.225 1.00 0.00 C ATOM 320 NZ LYS A 25 6.117 -0.110 9.968 1.00 0.00 N ATOM 0 H LYS A 25 9.934 4.723 6.253 1.00 0.00 H new ATOM 0 HA LYS A 25 7.782 2.922 6.383 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.506 3.123 8.115 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.028 4.776 8.451 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.031 3.536 10.179 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.713 3.828 9.060 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.917 1.589 8.123 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.391 1.290 9.021 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.221 1.278 11.129 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.765 1.934 10.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.564 -0.438 10.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.516 -0.111 9.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.926 -0.747 9.820 1.00 0.00 H new ATOM 334 N TYR A 26 7.003 6.082 6.990 1.00 0.00 N ATOM 335 CA TYR A 26 5.890 7.022 7.046 1.00 0.00 C ATOM 336 C TYR A 26 5.035 6.930 5.786 1.00 0.00 C ATOM 337 O TYR A 26 3.806 6.944 5.854 1.00 0.00 O ATOM 338 CB TYR A 26 6.409 8.451 7.220 1.00 0.00 C ATOM 339 CG TYR A 26 6.557 9.204 5.918 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.693 9.054 5.131 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.563 10.067 5.474 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.833 9.741 3.940 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.693 10.757 4.285 1.00 0.00 C ATOM 344 CZ TYR A 26 6.830 10.590 3.521 1.00 0.00 C ATOM 345 OH TYR A 26 6.965 11.277 2.336 1.00 0.00 O ATOM 0 H TYR A 26 7.920 6.505 7.133 1.00 0.00 H new ATOM 0 HA TYR A 26 5.270 6.761 7.904 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.728 8.999 7.872 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.375 8.419 7.723 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.480 8.389 5.456 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.672 10.201 6.070 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.723 9.614 3.341 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.910 11.423 3.955 1.00 0.00 H new ATOM 0 HH TYR A 26 6.170 11.831 2.186 1.00 0.00 H new ATOM 355 N GLN A 27 5.696 6.836 4.636 1.00 0.00 N ATOM 356 CA GLN A 27 4.997 6.742 3.360 1.00 0.00 C ATOM 357 C GLN A 27 3.937 5.647 3.399 1.00 0.00 C ATOM 358 O GLN A 27 2.939 5.708 2.680 1.00 0.00 O ATOM 359 CB GLN A 27 5.990 6.466 2.230 1.00 0.00 C ATOM 360 CG GLN A 27 6.926 7.630 1.945 1.00 0.00 C ATOM 361 CD GLN A 27 7.511 7.580 0.547 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.262 6.640 -0.209 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.293 8.594 0.195 1.00 0.00 N ATOM 0 H GLN A 27 6.713 6.823 4.562 1.00 0.00 H new ATOM 0 HA GLN A 27 4.502 7.695 3.175 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.583 5.588 2.485 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.437 6.225 1.322 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.384 8.567 2.075 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.736 7.627 2.674 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.472 9.352 0.853 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.714 8.615 -0.734 1.00 0.00 H new ATOM 372 N LEU A 28 4.159 4.645 4.243 1.00 0.00 N ATOM 373 CA LEU A 28 3.222 3.535 4.377 1.00 0.00 C ATOM 374 C LEU A 28 2.135 3.859 5.396 1.00 0.00 C ATOM 375 O LEU A 28 0.950 3.637 5.145 1.00 0.00 O ATOM 376 CB LEU A 28 3.964 2.263 4.793 1.00 0.00 C ATOM 377 CG LEU A 28 3.119 1.185 5.472 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.879 0.880 4.646 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.940 -0.077 5.690 1.00 0.00 C ATOM 0 H LEU A 28 4.980 4.579 4.845 1.00 0.00 H new ATOM 0 HA LEU A 28 2.749 3.373 3.408 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.426 1.829 3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.772 2.542 5.469 1.00 0.00 H new ATOM 0 HG LEU A 28 2.800 1.560 6.445 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.290 0.111 5.145 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.280 1.785 4.541 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.177 0.526 3.659 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.323 -0.834 6.174 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.289 -0.454 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.797 0.151 6.323 1.00 0.00 H new ATOM 391 N ILE A 29 2.545 4.387 6.544 1.00 0.00 N ATOM 392 CA ILE A 29 1.605 4.745 7.599 1.00 0.00 C ATOM 393 C ILE A 29 0.489 5.635 7.062 1.00 0.00 C ATOM 394 O ILE A 29 -0.689 5.400 7.329 1.00 0.00 O ATOM 395 CB ILE A 29 2.311 5.470 8.760 1.00 0.00 C ATOM 396 CG1 ILE A 29 2.993 4.458 9.683 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.317 6.319 9.537 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.324 3.964 9.160 1.00 0.00 C ATOM 0 H ILE A 29 3.522 4.576 6.767 1.00 0.00 H new ATOM 0 HA ILE A 29 1.177 3.814 7.970 1.00 0.00 H new ATOM 0 HB ILE A 29 3.075 6.128 8.347 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.143 4.914 10.661 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.329 3.605 9.827 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.831 6.825 10.354 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.874 7.061 8.872 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.532 5.681 9.942 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.750 3.250 9.865 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.178 3.478 8.195 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.004 4.807 9.042 1.00 0.00 H new ATOM 410 N SER A 30 0.869 6.658 6.303 1.00 0.00 N ATOM 411 CA SER A 30 -0.099 7.585 5.729 1.00 0.00 C ATOM 412 C SER A 30 -1.167 6.835 4.939 1.00 0.00 C ATOM 413 O SER A 30 -2.338 7.216 4.939 1.00 0.00 O ATOM 414 CB SER A 30 0.606 8.597 4.823 1.00 0.00 C ATOM 415 OG SER A 30 -0.234 9.703 4.544 1.00 0.00 O ATOM 0 H SER A 30 1.840 6.866 6.071 1.00 0.00 H new ATOM 0 HA SER A 30 -0.584 8.118 6.547 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.521 8.943 5.303 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.898 8.114 3.891 1.00 0.00 H new ATOM 0 HG SER A 30 0.240 10.336 3.965 1.00 0.00 H new ATOM 421 N HIS A 31 -0.754 5.766 4.265 1.00 0.00 N ATOM 422 CA HIS A 31 -1.675 4.961 3.470 1.00 0.00 C ATOM 423 C HIS A 31 -2.632 4.184 4.368 1.00 0.00 C ATOM 424 O HIS A 31 -3.845 4.202 4.161 1.00 0.00 O ATOM 425 CB HIS A 31 -0.898 3.995 2.575 1.00 0.00 C ATOM 426 CG HIS A 31 -1.760 2.956 1.926 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.545 3.211 0.822 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.956 1.652 2.232 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.188 2.110 0.477 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.847 1.148 1.317 1.00 0.00 N ATOM 0 H HIS A 31 0.212 5.437 4.253 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.260 5.634 2.843 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.383 4.564 1.801 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.131 3.499 3.169 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.497 1.109 3.045 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.875 2.012 -0.350 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.190 0.188 1.290 1.00 0.00 H new ATOM 438 N GLN A 32 -2.077 3.502 5.366 1.00 0.00 N ATOM 439 CA GLN A 32 -2.882 2.717 6.294 1.00 0.00 C ATOM 440 C GLN A 32 -4.068 3.528 6.807 1.00 0.00 C ATOM 441 O GLN A 32 -5.141 2.983 7.064 1.00 0.00 O ATOM 442 CB GLN A 32 -2.026 2.244 7.470 1.00 0.00 C ATOM 443 CG GLN A 32 -0.815 1.426 7.051 1.00 0.00 C ATOM 444 CD GLN A 32 -0.243 0.604 8.189 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.236 -0.713 8.024 1.00 0.00 O flip ATOM 446 NE2 GLN A 32 0.187 1.148 9.207 1.00 0.00 N flip ATOM 0 H GLN A 32 -1.074 3.478 5.552 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.264 1.848 5.759 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.689 3.113 8.036 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.643 1.646 8.141 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.095 0.762 6.233 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.044 2.095 6.668 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.162 2.164 9.292 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.568 0.582 9.965 1.00 0.00 H new ATOM 455 N ARG A 33 -3.866 4.834 6.954 1.00 0.00 N ATOM 456 CA ARG A 33 -4.918 5.720 7.438 1.00 0.00 C ATOM 457 C ARG A 33 -6.232 5.452 6.710 1.00 0.00 C ATOM 458 O ARG A 33 -7.310 5.545 7.297 1.00 0.00 O ATOM 459 CB ARG A 33 -4.508 7.182 7.252 1.00 0.00 C ATOM 460 CG ARG A 33 -3.164 7.522 7.874 1.00 0.00 C ATOM 461 CD ARG A 33 -3.209 7.416 9.390 1.00 0.00 C ATOM 462 NE ARG A 33 -3.579 8.683 10.016 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.707 9.644 10.302 1.00 0.00 C ATOM 464 NH1 ARG A 33 -1.422 9.483 10.019 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.121 10.769 10.871 1.00 0.00 N ATOM 0 H ARG A 33 -2.984 5.301 6.745 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.065 5.523 8.500 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.473 7.408 6.186 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.273 7.823 7.689 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.401 6.849 7.484 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.875 8.533 7.587 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.925 6.646 9.679 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.234 7.100 9.760 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.560 8.838 10.246 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.101 8.620 9.581 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.755 10.222 10.240 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.109 10.897 11.089 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.451 11.506 11.090 1.00 0.00 H new ATOM 479 N THR A 34 -6.134 5.119 5.426 1.00 0.00 N ATOM 480 CA THR A 34 -7.314 4.839 4.617 1.00 0.00 C ATOM 481 C THR A 34 -8.044 3.599 5.120 1.00 0.00 C ATOM 482 O THR A 34 -9.272 3.524 5.066 1.00 0.00 O ATOM 483 CB THR A 34 -6.944 4.638 3.135 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.283 3.379 2.962 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.043 5.761 2.645 1.00 0.00 C ATOM 0 H THR A 34 -5.250 5.037 4.925 1.00 0.00 H new ATOM 0 HA THR A 34 -7.971 5.704 4.706 1.00 0.00 H new ATOM 0 HB THR A 34 -7.863 4.649 2.549 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.374 3.435 3.323 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.795 5.597 1.596 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.560 6.715 2.751 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.127 5.777 3.236 1.00 0.00 H new ATOM 493 N HIS A 35 -7.281 2.627 5.610 1.00 0.00 N ATOM 494 CA HIS A 35 -7.856 1.389 6.124 1.00 0.00 C ATOM 495 C HIS A 35 -8.558 1.629 7.457 1.00 0.00 C ATOM 496 O HIS A 35 -9.651 1.116 7.696 1.00 0.00 O ATOM 497 CB HIS A 35 -6.769 0.327 6.290 1.00 0.00 C ATOM 498 CG HIS A 35 -6.337 -0.295 4.998 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.143 -1.135 4.260 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.174 -0.193 4.312 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.495 -1.525 3.176 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.298 -0.967 3.184 1.00 0.00 N ATOM 0 H HIS A 35 -6.263 2.673 5.662 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.593 1.033 5.404 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.903 0.778 6.774 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.135 -0.455 6.956 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.310 0.388 4.598 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.879 -2.187 2.414 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.582 -1.091 2.468 1.00 0.00 H new