USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=12 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 180:sc= -0.776 USER MOD Set 1.2: A 18 CYS SG : rot -132:sc= -0.73 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.32 K(o=-6.3,f=-9.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.46! C(o=-6.3!,f=-7.2!) USER MOD Set 2.1: A 16 HIS :FLIP no HE2:sc= -0.136 F(o=-1.1,f=-0.1) USER MOD Set 2.2: A 32 GLN : amide:sc= 0.0338 X(o=-0.1,f=-0.17) USER MOD Single : A 11 ASN :FLIP amide:sc=-0.00812 F(o=-0.93,f=-0.0081) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.303 (180deg=-1.46!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -168:sc= -0.0166 (180deg=-0.157) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.35 K(o=-1.4,f=-3.3) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -69:sc= 0.947 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 10.991 -1.396 -2.045 1.00 0.00 N ATOM 103 CA ASN A 11 10.057 -0.897 -1.041 1.00 0.00 C ATOM 104 C ASN A 11 10.060 -1.790 0.196 1.00 0.00 C ATOM 105 O ASN A 11 9.306 -2.759 0.295 1.00 0.00 O ATOM 106 CB ASN A 11 8.645 -0.818 -1.623 1.00 0.00 C ATOM 107 CG ASN A 11 8.563 0.113 -2.817 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.845 1.391 -2.591 1.00 0.00 O flip ATOM 109 ND2 ASN A 11 8.249 -0.312 -3.930 1.00 0.00 N flip ATOM 0 HA ASN A 11 10.378 0.102 -0.747 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.321 -1.815 -1.921 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.955 -0.476 -0.851 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.041 -1.302 -4.058 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.198 0.326 -4.724 1.00 0.00 H new ATOM 116 N PRO A 12 10.929 -1.459 1.163 1.00 0.00 N ATOM 117 CA PRO A 12 11.050 -2.217 2.412 1.00 0.00 C ATOM 118 C PRO A 12 9.832 -2.049 3.313 1.00 0.00 C ATOM 119 O PRO A 12 9.731 -2.686 4.362 1.00 0.00 O ATOM 120 CB PRO A 12 12.292 -1.614 3.074 1.00 0.00 C ATOM 121 CG PRO A 12 12.384 -0.234 2.518 1.00 0.00 C ATOM 122 CD PRO A 12 11.858 -0.317 1.112 1.00 0.00 C ATOM 0 HA PRO A 12 11.124 -3.289 2.232 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.194 -1.598 4.159 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.185 -2.194 2.843 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.798 0.466 3.113 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.414 0.123 2.529 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.350 0.602 0.818 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.659 -0.483 0.392 1.00 0.00 H new ATOM 130 N TYR A 13 8.908 -1.190 2.897 1.00 0.00 N ATOM 131 CA TYR A 13 7.696 -0.938 3.668 1.00 0.00 C ATOM 132 C TYR A 13 6.452 -1.280 2.854 1.00 0.00 C ATOM 133 O TYR A 13 6.118 -0.590 1.891 1.00 0.00 O ATOM 134 CB TYR A 13 7.644 0.525 4.110 1.00 0.00 C ATOM 135 CG TYR A 13 8.897 0.989 4.817 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.050 0.819 6.187 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.929 1.599 4.114 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.193 1.242 6.837 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.076 2.024 4.755 1.00 0.00 C ATOM 140 CZ TYR A 13 11.204 1.844 6.117 1.00 0.00 C ATOM 141 OH TYR A 13 12.344 2.267 6.760 1.00 0.00 O ATOM 0 H TYR A 13 8.975 -0.656 2.030 1.00 0.00 H new ATOM 0 HA TYR A 13 7.717 -1.577 4.551 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.476 1.154 3.236 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.790 0.665 4.773 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.261 0.348 6.754 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.832 1.743 3.048 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.295 1.102 7.903 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.869 2.495 4.193 1.00 0.00 H new ATOM 0 HH TYR A 13 12.957 2.668 6.109 1.00 0.00 H new ATOM 151 N GLU A 14 5.769 -2.350 3.251 1.00 0.00 N ATOM 152 CA GLU A 14 4.561 -2.784 2.559 1.00 0.00 C ATOM 153 C GLU A 14 3.370 -2.818 3.512 1.00 0.00 C ATOM 154 O GLU A 14 3.517 -3.123 4.696 1.00 0.00 O ATOM 155 CB GLU A 14 4.771 -4.167 1.938 1.00 0.00 C ATOM 156 CG GLU A 14 5.302 -4.121 0.515 1.00 0.00 C ATOM 157 CD GLU A 14 6.159 -5.325 0.174 1.00 0.00 C ATOM 158 OE1 GLU A 14 5.839 -6.435 0.647 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.150 -5.156 -0.567 1.00 0.00 O ATOM 0 H GLU A 14 6.032 -2.931 4.047 1.00 0.00 H new ATOM 0 HA GLU A 14 4.350 -2.066 1.767 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.466 -4.733 2.558 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.824 -4.707 1.946 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.464 -4.067 -0.180 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.888 -3.212 0.379 1.00 0.00 H new ATOM 166 N CYS A 15 2.191 -2.501 2.988 1.00 0.00 N ATOM 167 CA CYS A 15 0.974 -2.493 3.790 1.00 0.00 C ATOM 168 C CYS A 15 0.488 -3.915 4.055 1.00 0.00 C ATOM 169 O CYS A 15 0.243 -4.683 3.123 1.00 0.00 O ATOM 170 CB CYS A 15 -0.121 -1.691 3.085 1.00 0.00 C ATOM 171 SG CYS A 15 -1.618 -1.433 4.092 1.00 0.00 S ATOM 0 H CYS A 15 2.053 -2.246 2.010 1.00 0.00 H new ATOM 0 HA CYS A 15 1.202 -2.022 4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.282 -0.720 2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.399 -2.206 2.165 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.485 -0.744 3.412 1.00 0.00 H new ATOM 176 N HIS A 16 0.350 -4.260 5.331 1.00 0.00 N ATOM 177 CA HIS A 16 -0.108 -5.590 5.719 1.00 0.00 C ATOM 178 C HIS A 16 -1.632 -5.662 5.716 1.00 0.00 C ATOM 179 O HIS A 16 -2.228 -6.401 6.498 1.00 0.00 O ATOM 180 CB HIS A 16 0.429 -5.953 7.103 1.00 0.00 C ATOM 181 CG HIS A 16 0.028 -4.986 8.174 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.195 -4.621 8.625 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.939 -4.264 8.916 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.002 -3.697 9.622 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.294 -3.499 9.779 1.00 0.00 N flip ATOM 0 H HIS A 16 0.549 -3.637 6.114 1.00 0.00 H new ATOM 0 HA HIS A 16 0.273 -6.306 4.991 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.074 -6.948 7.372 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.517 -6.004 7.060 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -2.093 -4.968 8.287 1.00 0.00 H new ATOM 0 HD2 HIS A 16 2.012 -4.316 8.808 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.784 -3.211 10.187 1.00 0.00 H new ATOM 193 N GLU A 17 -2.254 -4.888 4.833 1.00 0.00 N ATOM 194 CA GLU A 17 -3.709 -4.864 4.730 1.00 0.00 C ATOM 195 C GLU A 17 -4.158 -5.115 3.294 1.00 0.00 C ATOM 196 O GLU A 17 -5.034 -5.942 3.041 1.00 0.00 O ATOM 197 CB GLU A 17 -4.254 -3.520 5.219 1.00 0.00 C ATOM 198 CG GLU A 17 -3.813 -3.160 6.627 1.00 0.00 C ATOM 199 CD GLU A 17 -4.659 -2.061 7.241 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.887 -2.254 7.361 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.093 -1.008 7.601 1.00 0.00 O ATOM 0 H GLU A 17 -1.774 -4.270 4.179 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.105 -5.660 5.360 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.931 -2.736 4.535 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.343 -3.545 5.184 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.864 -4.048 7.258 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.770 -2.842 6.607 1.00 0.00 H new ATOM 208 N CYS A 18 -3.551 -4.396 2.356 1.00 0.00 N ATOM 209 CA CYS A 18 -3.887 -4.539 0.945 1.00 0.00 C ATOM 210 C CYS A 18 -2.727 -5.158 0.169 1.00 0.00 C ATOM 211 O CYS A 18 -2.917 -6.085 -0.617 1.00 0.00 O ATOM 212 CB CYS A 18 -4.248 -3.179 0.345 1.00 0.00 C ATOM 213 SG CYS A 18 -2.883 -1.972 0.363 1.00 0.00 S ATOM 0 H CYS A 18 -2.823 -3.708 2.548 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.748 -5.203 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.577 -3.324 -0.684 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.093 -2.764 0.895 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.314 -0.836 0.824 1.00 0.00 H new ATOM 218 N GLY A 19 -1.525 -4.636 0.397 1.00 0.00 N ATOM 219 CA GLY A 19 -0.353 -5.149 -0.287 1.00 0.00 C ATOM 220 C GLY A 19 0.433 -4.059 -0.988 1.00 0.00 C ATOM 221 O GLY A 19 1.203 -4.332 -1.909 1.00 0.00 O ATOM 0 H GLY A 19 -1.343 -3.868 1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.292 -5.652 0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.661 -5.897 -1.017 1.00 0.00 H new ATOM 225 N LYS A 20 0.238 -2.819 -0.553 1.00 0.00 N ATOM 226 CA LYS A 20 0.934 -1.682 -1.145 1.00 0.00 C ATOM 227 C LYS A 20 2.400 -1.664 -0.727 1.00 0.00 C ATOM 228 O LYS A 20 2.830 -2.470 0.098 1.00 0.00 O ATOM 229 CB LYS A 20 0.258 -0.373 -0.730 1.00 0.00 C ATOM 230 CG LYS A 20 0.382 0.730 -1.767 1.00 0.00 C ATOM 231 CD LYS A 20 -0.815 1.666 -1.731 1.00 0.00 C ATOM 232 CE LYS A 20 -1.101 2.258 -3.103 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.238 1.203 -4.145 1.00 0.00 N ATOM 0 H LYS A 20 -0.396 -2.575 0.208 1.00 0.00 H new ATOM 0 HA LYS A 20 0.885 -1.782 -2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.798 -0.564 -0.539 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.695 -0.030 0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.295 1.298 -1.588 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.471 0.289 -2.760 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.692 1.124 -1.378 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.629 2.470 -1.018 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.017 2.847 -3.060 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.296 2.939 -3.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.865 1.542 -4.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.302 0.984 -4.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.642 0.345 -3.719 1.00 0.00 H new ATOM 247 N ALA A 21 3.163 -0.738 -1.300 1.00 0.00 N ATOM 248 CA ALA A 21 4.580 -0.614 -0.984 1.00 0.00 C ATOM 249 C ALA A 21 5.009 0.850 -0.952 1.00 0.00 C ATOM 250 O ALA A 21 4.468 1.681 -1.681 1.00 0.00 O ATOM 251 CB ALA A 21 5.416 -1.389 -1.991 1.00 0.00 C ATOM 0 H ALA A 21 2.823 -0.063 -1.985 1.00 0.00 H new ATOM 0 HA ALA A 21 4.744 -1.036 0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.472 -1.287 -1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.136 -2.442 -1.962 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.239 -0.994 -2.991 1.00 0.00 H new ATOM 257 N PHE A 22 5.983 1.158 -0.102 1.00 0.00 N ATOM 258 CA PHE A 22 6.483 2.522 0.026 1.00 0.00 C ATOM 259 C PHE A 22 7.988 2.528 0.277 1.00 0.00 C ATOM 260 O PHE A 22 8.552 1.546 0.760 1.00 0.00 O ATOM 261 CB PHE A 22 5.762 3.247 1.163 1.00 0.00 C ATOM 262 CG PHE A 22 4.268 3.099 1.116 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.669 1.887 1.419 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.462 4.172 0.770 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.295 1.748 1.377 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.087 4.039 0.726 1.00 0.00 C ATOM 267 CZ PHE A 22 1.503 2.826 1.031 1.00 0.00 C ATOM 0 H PHE A 22 6.442 0.482 0.508 1.00 0.00 H new ATOM 0 HA PHE A 22 6.287 3.044 -0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.127 2.865 2.116 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.016 4.306 1.126 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.283 1.041 1.691 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.914 5.124 0.532 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.840 0.798 1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.470 4.883 0.453 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.429 2.720 0.999 1.00 0.00 H new ATOM 277 N SER A 23 8.633 3.641 -0.056 1.00 0.00 N ATOM 278 CA SER A 23 10.073 3.775 0.129 1.00 0.00 C ATOM 279 C SER A 23 10.419 3.937 1.607 1.00 0.00 C ATOM 280 O SER A 23 11.281 3.235 2.134 1.00 0.00 O ATOM 281 CB SER A 23 10.602 4.972 -0.664 1.00 0.00 C ATOM 282 OG SER A 23 11.944 4.762 -1.069 1.00 0.00 O ATOM 0 H SER A 23 8.181 4.463 -0.456 1.00 0.00 H new ATOM 0 HA SER A 23 10.547 2.866 -0.240 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.976 5.137 -1.541 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.540 5.873 -0.054 1.00 0.00 H new ATOM 0 HG SER A 23 12.258 5.540 -1.575 1.00 0.00 H new ATOM 288 N ARG A 24 9.739 4.868 2.268 1.00 0.00 N ATOM 289 CA ARG A 24 9.973 5.124 3.684 1.00 0.00 C ATOM 290 C ARG A 24 8.863 4.518 4.537 1.00 0.00 C ATOM 291 O ARG A 24 7.831 4.091 4.020 1.00 0.00 O ATOM 292 CB ARG A 24 10.067 6.629 3.943 1.00 0.00 C ATOM 293 CG ARG A 24 10.774 7.394 2.837 1.00 0.00 C ATOM 294 CD ARG A 24 11.457 8.643 3.372 1.00 0.00 C ATOM 295 NE ARG A 24 12.708 8.331 4.058 1.00 0.00 N ATOM 296 CZ ARG A 24 13.856 8.108 3.428 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.911 8.162 2.104 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.952 7.830 4.122 1.00 0.00 N ATOM 0 H ARG A 24 9.022 5.457 1.846 1.00 0.00 H new ATOM 0 HA ARG A 24 10.917 4.655 3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.062 7.031 4.066 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.594 6.795 4.882 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.513 6.749 2.362 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.054 7.673 2.068 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.656 9.328 2.548 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.785 9.158 4.059 1.00 0.00 H new ATOM 0 HE ARG A 24 12.700 8.282 5.077 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.070 8.375 1.567 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.794 7.990 1.623 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.914 7.787 5.140 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.833 7.659 3.637 1.00 0.00 H new ATOM 312 N LYS A 25 9.082 4.484 5.847 1.00 0.00 N ATOM 313 CA LYS A 25 8.101 3.932 6.774 1.00 0.00 C ATOM 314 C LYS A 25 6.856 4.812 6.836 1.00 0.00 C ATOM 315 O LYS A 25 5.731 4.318 6.758 1.00 0.00 O ATOM 316 CB LYS A 25 8.710 3.793 8.171 1.00 0.00 C ATOM 317 CG LYS A 25 7.724 3.307 9.219 1.00 0.00 C ATOM 318 CD LYS A 25 7.577 1.795 9.188 1.00 0.00 C ATOM 319 CE LYS A 25 6.448 1.327 10.093 1.00 0.00 C ATOM 320 NZ LYS A 25 6.626 1.802 11.493 1.00 0.00 N ATOM 0 H LYS A 25 9.931 4.833 6.291 1.00 0.00 H new ATOM 0 HA LYS A 25 7.810 2.946 6.411 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.549 3.099 8.125 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.111 4.758 8.481 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.059 3.621 10.208 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.753 3.771 9.049 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.385 1.468 8.166 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.512 1.331 9.501 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.497 1.691 9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.402 0.238 10.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.960 1.303 12.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.600 1.611 11.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.443 2.825 11.539 1.00 0.00 H new ATOM 334 N TYR A 26 7.066 6.116 6.976 1.00 0.00 N ATOM 335 CA TYR A 26 5.960 7.064 7.050 1.00 0.00 C ATOM 336 C TYR A 26 5.100 6.997 5.791 1.00 0.00 C ATOM 337 O TYR A 26 3.874 7.070 5.861 1.00 0.00 O ATOM 338 CB TYR A 26 6.491 8.485 7.242 1.00 0.00 C ATOM 339 CG TYR A 26 6.689 9.239 5.947 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.858 9.096 5.209 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.708 10.093 5.460 1.00 0.00 C ATOM 342 CE1 TYR A 26 8.044 9.783 4.025 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.884 10.783 4.276 1.00 0.00 C ATOM 344 CZ TYR A 26 7.054 10.625 3.562 1.00 0.00 C ATOM 345 OH TYR A 26 7.234 11.311 2.383 1.00 0.00 O ATOM 0 H TYR A 26 7.991 6.541 7.041 1.00 0.00 H new ATOM 0 HA TYR A 26 5.341 6.795 7.906 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.797 9.040 7.873 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.441 8.440 7.775 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.634 8.436 5.567 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.791 10.220 6.017 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.959 9.662 3.465 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.110 11.442 3.911 1.00 0.00 H new ATOM 0 HH TYR A 26 6.443 11.859 2.199 1.00 0.00 H new ATOM 355 N GLN A 27 5.754 6.856 4.643 1.00 0.00 N ATOM 356 CA GLN A 27 5.050 6.778 3.368 1.00 0.00 C ATOM 357 C GLN A 27 3.978 5.694 3.403 1.00 0.00 C ATOM 358 O GLN A 27 2.976 5.773 2.690 1.00 0.00 O ATOM 359 CB GLN A 27 6.036 6.500 2.233 1.00 0.00 C ATOM 360 CG GLN A 27 6.984 7.655 1.953 1.00 0.00 C ATOM 361 CD GLN A 27 7.750 7.481 0.656 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.532 6.520 -0.082 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.653 8.412 0.372 1.00 0.00 N ATOM 0 H GLN A 27 6.769 6.793 4.569 1.00 0.00 H new ATOM 0 HA GLN A 27 4.564 7.738 3.191 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.620 5.613 2.479 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.477 6.272 1.325 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.416 8.584 1.913 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.690 7.748 2.778 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.801 9.192 1.013 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.199 8.348 -0.487 1.00 0.00 H new ATOM 372 N LEU A 28 4.194 4.682 4.237 1.00 0.00 N ATOM 373 CA LEU A 28 3.246 3.581 4.365 1.00 0.00 C ATOM 374 C LEU A 28 2.157 3.915 5.380 1.00 0.00 C ATOM 375 O LEU A 28 0.971 3.710 5.123 1.00 0.00 O ATOM 376 CB LEU A 28 3.973 2.302 4.782 1.00 0.00 C ATOM 377 CG LEU A 28 3.117 1.236 5.466 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.843 0.985 4.674 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.906 -0.055 5.634 1.00 0.00 C ATOM 0 H LEU A 28 5.017 4.601 4.834 1.00 0.00 H new ATOM 0 HA LEU A 28 2.776 3.424 3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.427 1.860 3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.786 2.573 5.455 1.00 0.00 H new ATOM 0 HG LEU A 28 2.840 1.600 6.455 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.247 0.223 5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.269 1.909 4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.099 0.642 3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.281 -0.802 6.123 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.214 -0.423 4.655 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.789 0.135 6.244 1.00 0.00 H new ATOM 391 N ILE A 29 2.569 4.432 6.533 1.00 0.00 N ATOM 392 CA ILE A 29 1.629 4.797 7.585 1.00 0.00 C ATOM 393 C ILE A 29 0.510 5.679 7.040 1.00 0.00 C ATOM 394 O ILE A 29 -0.670 5.419 7.276 1.00 0.00 O ATOM 395 CB ILE A 29 2.334 5.535 8.738 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.049 4.537 9.651 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.331 6.361 9.530 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.388 4.080 9.115 1.00 0.00 C ATOM 0 H ILE A 29 3.547 4.607 6.762 1.00 0.00 H new ATOM 0 HA ILE A 29 1.204 3.868 7.965 1.00 0.00 H new ATOM 0 HB ILE A 29 3.079 6.210 8.316 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.195 4.993 10.630 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.409 3.667 9.797 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.844 6.877 10.342 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.864 7.094 8.873 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.566 5.705 9.944 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.838 3.374 9.813 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.247 3.595 8.149 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.045 4.941 8.996 1.00 0.00 H new ATOM 410 N SER A 30 0.889 6.722 6.309 1.00 0.00 N ATOM 411 CA SER A 30 -0.082 7.644 5.732 1.00 0.00 C ATOM 412 C SER A 30 -1.148 6.888 4.944 1.00 0.00 C ATOM 413 O SER A 30 -2.312 7.289 4.908 1.00 0.00 O ATOM 414 CB SER A 30 0.620 8.654 4.822 1.00 0.00 C ATOM 415 OG SER A 30 -0.298 9.608 4.315 1.00 0.00 O ATOM 0 H SER A 30 1.862 6.950 6.102 1.00 0.00 H new ATOM 0 HA SER A 30 -0.568 8.178 6.548 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.408 9.162 5.378 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.100 8.131 3.995 1.00 0.00 H new ATOM 0 HG SER A 30 0.175 10.243 3.738 1.00 0.00 H new ATOM 421 N HIS A 31 -0.741 5.790 4.314 1.00 0.00 N ATOM 422 CA HIS A 31 -1.660 4.976 3.527 1.00 0.00 C ATOM 423 C HIS A 31 -2.597 4.183 4.433 1.00 0.00 C ATOM 424 O HIS A 31 -3.812 4.183 4.237 1.00 0.00 O ATOM 425 CB HIS A 31 -0.881 4.023 2.620 1.00 0.00 C ATOM 426 CG HIS A 31 -1.739 2.981 1.969 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.474 3.217 0.827 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.974 1.691 2.306 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.126 2.118 0.490 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.839 1.177 1.372 1.00 0.00 N ATOM 0 H HIS A 31 0.218 5.444 4.333 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.260 5.644 2.910 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.376 4.602 1.846 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.105 3.529 3.206 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.509 4.102 0.321 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.558 1.164 3.152 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.782 2.008 -0.361 1.00 0.00 H new ATOM 438 N GLN A 32 -2.023 3.509 5.425 1.00 0.00 N ATOM 439 CA GLN A 32 -2.807 2.711 6.360 1.00 0.00 C ATOM 440 C GLN A 32 -4.017 3.492 6.860 1.00 0.00 C ATOM 441 O GLN A 32 -5.044 2.909 7.209 1.00 0.00 O ATOM 442 CB GLN A 32 -1.940 2.276 7.543 1.00 0.00 C ATOM 443 CG GLN A 32 -0.708 1.485 7.136 1.00 0.00 C ATOM 444 CD GLN A 32 -0.128 0.678 8.281 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.263 1.231 9.310 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.070 -0.637 8.109 1.00 0.00 N ATOM 0 H GLN A 32 -1.018 3.500 5.602 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.162 1.825 5.834 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.627 3.160 8.098 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.542 1.671 8.221 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.966 0.813 6.317 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.051 2.170 6.759 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.405 -1.053 7.240 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.310 -1.231 8.846 1.00 0.00 H new ATOM 455 N ARG A 33 -3.889 4.815 6.893 1.00 0.00 N ATOM 456 CA ARG A 33 -4.972 5.676 7.353 1.00 0.00 C ATOM 457 C ARG A 33 -6.269 5.360 6.614 1.00 0.00 C ATOM 458 O ARG A 33 -7.355 5.407 7.193 1.00 0.00 O ATOM 459 CB ARG A 33 -4.603 7.147 7.151 1.00 0.00 C ATOM 460 CG ARG A 33 -3.255 7.523 7.744 1.00 0.00 C ATOM 461 CD ARG A 33 -3.221 7.286 9.246 1.00 0.00 C ATOM 462 NE ARG A 33 -2.319 8.212 9.926 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.663 9.444 10.283 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.883 9.896 10.026 1.00 0.00 N ATOM 465 NH2 ARG A 33 -1.787 10.227 10.899 1.00 0.00 N ATOM 0 H ARG A 33 -3.046 5.313 6.607 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.125 5.489 8.416 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.595 7.368 6.084 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.375 7.772 7.600 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.470 6.939 7.265 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.044 8.572 7.535 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.226 7.395 9.653 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.906 6.262 9.444 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.373 7.895 10.138 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.560 9.297 9.553 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.145 10.843 10.301 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.848 9.883 11.099 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.053 11.173 11.173 1.00 0.00 H new ATOM 479 N THR A 34 -6.149 5.037 5.330 1.00 0.00 N ATOM 480 CA THR A 34 -7.311 4.715 4.511 1.00 0.00 C ATOM 481 C THR A 34 -8.039 3.489 5.048 1.00 0.00 C ATOM 482 O THR A 34 -9.265 3.401 4.976 1.00 0.00 O ATOM 483 CB THR A 34 -6.912 4.460 3.045 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.137 3.260 2.950 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.113 5.630 2.490 1.00 0.00 C ATOM 0 H THR A 34 -5.258 4.991 4.835 1.00 0.00 H new ATOM 0 HA THR A 34 -7.977 5.577 4.554 1.00 0.00 H new ATOM 0 HB THR A 34 -7.824 4.351 2.457 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.266 3.399 3.377 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.843 5.427 1.454 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.716 6.537 2.537 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.207 5.765 3.081 1.00 0.00 H new ATOM 493 N HIS A 35 -7.277 2.543 5.588 1.00 0.00 N ATOM 494 CA HIS A 35 -7.851 1.320 6.139 1.00 0.00 C ATOM 495 C HIS A 35 -8.603 1.609 7.434 1.00 0.00 C ATOM 496 O HIS A 35 -9.644 1.011 7.705 1.00 0.00 O ATOM 497 CB HIS A 35 -6.754 0.286 6.392 1.00 0.00 C ATOM 498 CG HIS A 35 -6.316 -0.439 5.157 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.105 -1.366 4.509 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.164 -0.366 4.449 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.456 -1.834 3.457 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.276 -1.243 3.398 1.00 0.00 N ATOM 0 H HIS A 35 -6.261 2.600 5.656 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.557 0.919 5.412 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.892 0.784 6.835 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.112 -0.440 7.122 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.315 0.264 4.670 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.827 -2.574 2.763 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.564 -1.411 2.687 1.00 0.00 H new