USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 166:sc= -0.416 USER MOD Set 1.2: A 18 CYS SG : rot -89:sc= -0.208 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.58 K(o=-6.1,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.85! C(o=-6.1!,f=-6.6!) USER MOD Single : A 13 HIS : no HD1:sc= -4.28! K(o=-4.3!,f=-2.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.116 K(o=-0.12,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= -0.0727 X(o=-0.073,f=-0.073) USER MOD Single : A 32 GLN : amide:sc= -0.0895 K(o=-0.09,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -7.143 -8.642 -6.340 1.00 0.00 N ATOM 103 CA ARG A 11 -7.742 -7.317 -6.440 1.00 0.00 C ATOM 104 C ARG A 11 -7.835 -6.871 -7.897 1.00 0.00 C ATOM 105 O ARG A 11 -6.992 -7.206 -8.729 1.00 0.00 O ATOM 106 CB ARG A 11 -6.926 -6.303 -5.637 1.00 0.00 C ATOM 107 CG ARG A 11 -7.067 -6.463 -4.132 1.00 0.00 C ATOM 108 CD ARG A 11 -6.128 -5.531 -3.382 1.00 0.00 C ATOM 109 NE ARG A 11 -6.233 -5.696 -1.934 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.261 -5.383 -1.086 1.00 0.00 C ATOM 111 NH1 ARG A 11 -4.116 -4.891 -1.538 1.00 0.00 N ATOM 112 NH2 ARG A 11 -5.432 -5.562 0.218 1.00 0.00 N ATOM 0 HA ARG A 11 -8.750 -7.370 -6.028 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.874 -6.400 -5.907 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.236 -5.296 -5.917 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.096 -6.258 -3.838 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.856 -7.495 -3.853 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.102 -5.722 -3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.355 -4.498 -3.646 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.101 -6.073 -1.554 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.980 -4.752 -2.539 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.371 -4.651 -0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.311 -5.941 0.570 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.684 -5.321 0.868 1.00 0.00 H new ATOM 126 N PRO A 12 -8.884 -6.097 -8.213 1.00 0.00 N ATOM 127 CA PRO A 12 -9.112 -5.589 -9.569 1.00 0.00 C ATOM 128 C PRO A 12 -8.087 -4.535 -9.973 1.00 0.00 C ATOM 129 O PRO A 12 -8.164 -3.964 -11.062 1.00 0.00 O ATOM 130 CB PRO A 12 -10.510 -4.972 -9.486 1.00 0.00 C ATOM 131 CG PRO A 12 -10.683 -4.617 -8.050 1.00 0.00 C ATOM 132 CD PRO A 12 -9.928 -5.659 -7.272 1.00 0.00 C ATOM 0 HA PRO A 12 -9.022 -6.375 -10.319 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.593 -4.092 -10.124 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.274 -5.677 -9.814 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.295 -3.619 -7.845 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.737 -4.611 -7.774 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.499 -5.246 -6.359 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.574 -6.485 -6.975 1.00 0.00 H new ATOM 140 N HIS A 13 -7.128 -4.279 -9.089 1.00 0.00 N ATOM 141 CA HIS A 13 -6.086 -3.293 -9.355 1.00 0.00 C ATOM 142 C HIS A 13 -4.758 -3.728 -8.744 1.00 0.00 C ATOM 143 O HIS A 13 -4.669 -3.988 -7.544 1.00 0.00 O ATOM 144 CB HIS A 13 -6.494 -1.928 -8.800 1.00 0.00 C ATOM 145 CG HIS A 13 -7.871 -1.503 -9.207 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.152 -0.937 -10.433 1.00 0.00 N ATOM 147 CD2 HIS A 13 -9.049 -1.564 -8.544 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.444 -0.668 -10.505 1.00 0.00 C ATOM 149 NE2 HIS A 13 -10.011 -1.040 -9.372 1.00 0.00 N ATOM 0 H HIS A 13 -7.051 -4.740 -8.183 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.960 -3.215 -10.435 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.438 -1.956 -7.712 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.777 -1.179 -9.137 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.204 -1.953 -7.548 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.950 -0.220 -11.347 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.002 -0.952 -9.148 1.00 0.00 H new ATOM 157 N LYS A 14 -3.726 -3.806 -9.578 1.00 0.00 N ATOM 158 CA LYS A 14 -2.401 -4.208 -9.121 1.00 0.00 C ATOM 159 C LYS A 14 -1.317 -3.364 -9.783 1.00 0.00 C ATOM 160 O LYS A 14 -1.402 -3.045 -10.970 1.00 0.00 O ATOM 161 CB LYS A 14 -2.164 -5.690 -9.423 1.00 0.00 C ATOM 162 CG LYS A 14 -0.734 -6.139 -9.176 1.00 0.00 C ATOM 163 CD LYS A 14 -0.343 -7.285 -10.094 1.00 0.00 C ATOM 164 CE LYS A 14 1.168 -7.433 -10.189 1.00 0.00 C ATOM 165 NZ LYS A 14 1.569 -8.303 -11.330 1.00 0.00 N ATOM 0 H LYS A 14 -3.782 -3.596 -10.575 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.352 -4.050 -8.044 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.836 -6.290 -8.809 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.423 -5.886 -10.463 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.056 -5.300 -9.331 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.624 -6.450 -8.137 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.778 -8.213 -9.724 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.756 -7.113 -11.088 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.623 -6.449 -10.305 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.551 -7.854 -9.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.606 -8.379 -11.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.156 -9.249 -11.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.226 -7.889 -12.220 1.00 0.00 H new ATOM 179 N CYS A 15 -0.298 -3.004 -9.009 1.00 0.00 N ATOM 180 CA CYS A 15 0.803 -2.198 -9.521 1.00 0.00 C ATOM 181 C CYS A 15 1.797 -3.061 -10.292 1.00 0.00 C ATOM 182 O CYS A 15 1.842 -4.278 -10.120 1.00 0.00 O ATOM 183 CB CYS A 15 1.516 -1.483 -8.371 1.00 0.00 C ATOM 184 SG CYS A 15 2.629 -0.143 -8.904 1.00 0.00 S ATOM 0 H CYS A 15 -0.212 -3.258 -8.025 1.00 0.00 H new ATOM 0 HA CYS A 15 0.390 -1.455 -10.203 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.768 -1.071 -7.694 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.091 -2.215 -7.804 1.00 0.00 H new ATOM 0 HG CYS A 15 2.944 0.593 -7.880 1.00 0.00 H new ATOM 189 N ASN A 16 2.593 -2.420 -11.143 1.00 0.00 N ATOM 190 CA ASN A 16 3.586 -3.129 -11.941 1.00 0.00 C ATOM 191 C ASN A 16 4.998 -2.823 -11.450 1.00 0.00 C ATOM 192 O ASN A 16 5.849 -3.710 -11.387 1.00 0.00 O ATOM 193 CB ASN A 16 3.453 -2.746 -13.417 1.00 0.00 C ATOM 194 CG ASN A 16 4.693 -3.093 -14.218 1.00 0.00 C ATOM 195 OD1 ASN A 16 5.460 -2.213 -14.609 1.00 0.00 O ATOM 196 ND2 ASN A 16 4.895 -4.382 -14.467 1.00 0.00 N ATOM 0 H ASN A 16 2.569 -1.412 -11.297 1.00 0.00 H new ATOM 0 HA ASN A 16 3.406 -4.199 -11.832 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.592 -3.258 -13.846 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.260 -1.676 -13.496 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.712 -4.676 -15.002 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.233 -5.078 -14.123 1.00 0.00 H new ATOM 203 N GLU A 17 5.238 -1.562 -11.103 1.00 0.00 N ATOM 204 CA GLU A 17 6.546 -1.140 -10.618 1.00 0.00 C ATOM 205 C GLU A 17 7.001 -2.011 -9.450 1.00 0.00 C ATOM 206 O GLU A 17 8.079 -2.605 -9.487 1.00 0.00 O ATOM 207 CB GLU A 17 6.506 0.328 -10.188 1.00 0.00 C ATOM 208 CG GLU A 17 6.703 1.304 -11.336 1.00 0.00 C ATOM 209 CD GLU A 17 8.094 1.227 -11.934 1.00 0.00 C ATOM 210 OE1 GLU A 17 9.005 1.897 -11.404 1.00 0.00 O ATOM 211 OE2 GLU A 17 8.271 0.499 -12.933 1.00 0.00 O ATOM 0 H GLU A 17 4.544 -0.816 -11.149 1.00 0.00 H new ATOM 0 HA GLU A 17 7.261 -1.253 -11.433 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.548 0.532 -9.709 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.279 0.500 -9.439 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.966 1.100 -12.112 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.520 2.318 -10.981 1.00 0.00 H new ATOM 218 N CYS A 18 6.171 -2.082 -8.415 1.00 0.00 N ATOM 219 CA CYS A 18 6.486 -2.879 -7.235 1.00 0.00 C ATOM 220 C CYS A 18 5.589 -4.111 -7.156 1.00 0.00 C ATOM 221 O CYS A 18 6.049 -5.208 -6.844 1.00 0.00 O ATOM 222 CB CYS A 18 6.328 -2.036 -5.968 1.00 0.00 C ATOM 223 SG CYS A 18 4.652 -1.363 -5.727 1.00 0.00 S ATOM 0 H CYS A 18 5.275 -1.597 -8.369 1.00 0.00 H new ATOM 0 HA CYS A 18 7.521 -3.210 -7.316 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.591 -2.646 -5.104 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.038 -1.210 -6.003 1.00 0.00 H new ATOM 0 HG CYS A 18 4.562 -0.204 -6.309 1.00 0.00 H new ATOM 228 N GLY A 19 4.304 -3.920 -7.440 1.00 0.00 N ATOM 229 CA GLY A 19 3.362 -5.024 -7.395 1.00 0.00 C ATOM 230 C GLY A 19 2.322 -4.854 -6.306 1.00 0.00 C ATOM 231 O GLY A 19 1.661 -5.815 -5.913 1.00 0.00 O ATOM 0 H GLY A 19 3.899 -3.021 -7.700 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.862 -5.111 -8.360 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.905 -5.955 -7.232 1.00 0.00 H new ATOM 235 N LYS A 20 2.176 -3.628 -5.816 1.00 0.00 N ATOM 236 CA LYS A 20 1.209 -3.334 -4.765 1.00 0.00 C ATOM 237 C LYS A 20 -0.200 -3.217 -5.338 1.00 0.00 C ATOM 238 O LYS A 20 -0.433 -2.472 -6.290 1.00 0.00 O ATOM 239 CB LYS A 20 1.586 -2.038 -4.044 1.00 0.00 C ATOM 240 CG LYS A 20 2.574 -2.239 -2.908 1.00 0.00 C ATOM 241 CD LYS A 20 2.733 -0.977 -2.077 1.00 0.00 C ATOM 242 CE LYS A 20 3.793 -1.148 -1.000 1.00 0.00 C ATOM 243 NZ LYS A 20 3.318 -2.018 0.112 1.00 0.00 N ATOM 0 H LYS A 20 2.715 -2.821 -6.130 1.00 0.00 H new ATOM 0 HA LYS A 20 1.225 -4.158 -4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.012 -1.341 -4.766 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.681 -1.575 -3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.235 -3.055 -2.270 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.542 -2.533 -3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.004 -0.144 -2.726 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.780 -0.723 -1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.692 -1.580 -1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.070 -0.171 -0.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.069 -2.110 0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.475 -1.594 0.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.078 -2.959 -0.261 1.00 0.00 H new ATOM 257 N SER A 21 -1.136 -3.958 -4.753 1.00 0.00 N ATOM 258 CA SER A 21 -2.521 -3.939 -5.208 1.00 0.00 C ATOM 259 C SER A 21 -3.406 -3.181 -4.223 1.00 0.00 C ATOM 260 O SER A 21 -3.093 -3.086 -3.036 1.00 0.00 O ATOM 261 CB SER A 21 -3.041 -5.367 -5.385 1.00 0.00 C ATOM 262 OG SER A 21 -2.086 -6.180 -6.044 1.00 0.00 O ATOM 0 H SER A 21 -0.960 -4.579 -3.963 1.00 0.00 H new ATOM 0 HA SER A 21 -2.555 -3.426 -6.169 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.277 -5.795 -4.411 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.968 -5.351 -5.959 1.00 0.00 H new ATOM 0 HG SER A 21 -2.442 -7.088 -6.143 1.00 0.00 H new ATOM 268 N PHE A 22 -4.512 -2.643 -4.725 1.00 0.00 N ATOM 269 CA PHE A 22 -5.443 -1.892 -3.891 1.00 0.00 C ATOM 270 C PHE A 22 -6.886 -2.287 -4.195 1.00 0.00 C ATOM 271 O PHE A 22 -7.148 -3.055 -5.121 1.00 0.00 O ATOM 272 CB PHE A 22 -5.258 -0.389 -4.108 1.00 0.00 C ATOM 273 CG PHE A 22 -3.832 0.064 -3.974 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.873 -0.343 -4.887 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.452 0.897 -2.934 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.560 0.073 -4.766 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.141 1.317 -2.809 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.193 0.903 -3.725 1.00 0.00 C ATOM 0 H PHE A 22 -4.786 -2.713 -5.705 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.231 -2.130 -2.849 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.623 -0.125 -5.101 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.872 0.152 -3.388 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.154 -0.993 -5.703 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.188 1.222 -2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.822 -0.251 -5.485 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.858 1.969 -1.996 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.168 1.228 -3.627 1.00 0.00 H new ATOM 288 N ILE A 23 -7.816 -1.757 -3.408 1.00 0.00 N ATOM 289 CA ILE A 23 -9.231 -2.053 -3.592 1.00 0.00 C ATOM 290 C ILE A 23 -9.850 -1.145 -4.649 1.00 0.00 C ATOM 291 O ILE A 23 -10.420 -1.618 -5.631 1.00 0.00 O ATOM 292 CB ILE A 23 -10.015 -1.899 -2.276 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.449 -2.835 -1.206 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.493 -2.178 -2.503 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.730 -2.378 0.208 1.00 0.00 C ATOM 0 H ILE A 23 -7.615 -1.120 -2.637 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.295 -3.089 -3.924 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.909 -0.872 -1.926 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.869 -3.831 -1.347 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.371 -2.921 -1.344 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.033 -2.065 -1.563 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.888 -1.474 -3.235 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.619 -3.195 -2.873 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.300 -3.090 0.913 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.286 -1.395 0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.807 -2.319 0.364 1.00 0.00 H new ATOM 307 N GLN A 24 -9.731 0.163 -4.441 1.00 0.00 N ATOM 308 CA GLN A 24 -10.278 1.138 -5.376 1.00 0.00 C ATOM 309 C GLN A 24 -9.191 1.670 -6.305 1.00 0.00 C ATOM 310 O GLN A 24 -8.060 1.906 -5.881 1.00 0.00 O ATOM 311 CB GLN A 24 -10.928 2.296 -4.617 1.00 0.00 C ATOM 312 CG GLN A 24 -12.244 1.925 -3.953 1.00 0.00 C ATOM 313 CD GLN A 24 -13.037 3.138 -3.511 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.513 4.024 -2.834 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.309 3.186 -3.891 1.00 0.00 N ATOM 0 H GLN A 24 -9.261 0.571 -3.633 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.035 0.639 -5.980 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.235 2.655 -3.856 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.099 3.122 -5.308 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.844 1.337 -4.648 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.045 1.291 -3.089 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.703 2.430 -4.451 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.892 3.979 -3.622 1.00 0.00 H new ATOM 324 N SER A 25 -9.542 1.855 -7.574 1.00 0.00 N ATOM 325 CA SER A 25 -8.596 2.356 -8.563 1.00 0.00 C ATOM 326 C SER A 25 -7.936 3.644 -8.082 1.00 0.00 C ATOM 327 O SER A 25 -6.742 3.858 -8.289 1.00 0.00 O ATOM 328 CB SER A 25 -9.302 2.599 -9.898 1.00 0.00 C ATOM 329 OG SER A 25 -10.370 3.518 -9.750 1.00 0.00 O ATOM 0 H SER A 25 -10.475 1.665 -7.941 1.00 0.00 H new ATOM 0 HA SER A 25 -7.821 1.602 -8.702 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.587 2.982 -10.627 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.682 1.655 -10.289 1.00 0.00 H new ATOM 0 HG SER A 25 -10.804 3.658 -10.618 1.00 0.00 H new ATOM 335 N ALA A 26 -8.724 4.500 -7.439 1.00 0.00 N ATOM 336 CA ALA A 26 -8.217 5.767 -6.925 1.00 0.00 C ATOM 337 C ALA A 26 -7.001 5.550 -6.031 1.00 0.00 C ATOM 338 O ALA A 26 -6.034 6.310 -6.086 1.00 0.00 O ATOM 339 CB ALA A 26 -9.310 6.502 -6.164 1.00 0.00 C ATOM 0 H ALA A 26 -9.716 4.339 -7.262 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.907 6.377 -7.773 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.918 7.446 -5.786 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.149 6.699 -6.832 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.647 5.888 -5.329 1.00 0.00 H new ATOM 345 N HIS A 27 -7.056 4.508 -5.207 1.00 0.00 N ATOM 346 CA HIS A 27 -5.958 4.192 -4.300 1.00 0.00 C ATOM 347 C HIS A 27 -4.683 3.882 -5.079 1.00 0.00 C ATOM 348 O HIS A 27 -3.597 4.339 -4.719 1.00 0.00 O ATOM 349 CB HIS A 27 -6.329 3.004 -3.412 1.00 0.00 C ATOM 350 CG HIS A 27 -7.441 3.297 -2.452 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.361 2.351 -2.055 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.776 4.440 -1.808 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.216 2.899 -1.210 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.882 4.166 -1.043 1.00 0.00 N ATOM 0 H HIS A 27 -7.849 3.869 -5.149 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.776 5.063 -3.671 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.618 2.165 -4.044 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.448 2.692 -2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.268 5.390 -1.882 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.047 2.397 -0.736 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.367 4.833 -0.443 1.00 0.00 H new ATOM 362 N LEU A 28 -4.822 3.103 -6.145 1.00 0.00 N ATOM 363 CA LEU A 28 -3.681 2.731 -6.975 1.00 0.00 C ATOM 364 C LEU A 28 -3.193 3.920 -7.796 1.00 0.00 C ATOM 365 O LEU A 28 -2.034 4.322 -7.697 1.00 0.00 O ATOM 366 CB LEU A 28 -4.055 1.575 -7.904 1.00 0.00 C ATOM 367 CG LEU A 28 -2.955 1.088 -8.847 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.809 0.473 -8.059 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.514 0.087 -9.847 1.00 0.00 C ATOM 0 H LEU A 28 -5.713 2.716 -6.456 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.874 2.412 -6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.379 0.734 -7.292 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.912 1.881 -8.505 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.570 1.946 -9.398 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.036 0.132 -8.747 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.390 1.219 -7.384 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.178 -0.374 -7.480 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.717 -0.249 -10.510 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.927 -0.769 -9.313 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.300 0.561 -10.435 1.00 0.00 H new ATOM 381 N ILE A 29 -4.087 4.481 -8.604 1.00 0.00 N ATOM 382 CA ILE A 29 -3.749 5.626 -9.439 1.00 0.00 C ATOM 383 C ILE A 29 -2.870 6.617 -8.683 1.00 0.00 C ATOM 384 O ILE A 29 -1.994 7.255 -9.267 1.00 0.00 O ATOM 385 CB ILE A 29 -5.012 6.353 -9.936 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.881 5.403 -10.764 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.631 7.579 -10.754 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.288 5.912 -10.988 1.00 0.00 C ATOM 0 H ILE A 29 -5.051 4.161 -8.698 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.201 5.239 -10.298 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.588 6.682 -9.071 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.405 5.237 -11.730 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.928 4.437 -10.262 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.535 8.082 -11.098 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.048 8.262 -10.136 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.037 7.272 -11.615 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.846 5.188 -11.582 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.782 6.051 -10.026 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.251 6.864 -11.517 1.00 0.00 H new ATOM 400 N GLN A 30 -3.110 6.739 -7.381 1.00 0.00 N ATOM 401 CA GLN A 30 -2.339 7.652 -6.545 1.00 0.00 C ATOM 402 C GLN A 30 -1.009 7.026 -6.139 1.00 0.00 C ATOM 403 O GLN A 30 0.021 7.700 -6.106 1.00 0.00 O ATOM 404 CB GLN A 30 -3.139 8.033 -5.298 1.00 0.00 C ATOM 405 CG GLN A 30 -4.402 8.822 -5.603 1.00 0.00 C ATOM 406 CD GLN A 30 -4.109 10.189 -6.188 1.00 0.00 C ATOM 407 OE1 GLN A 30 -4.166 10.383 -7.403 1.00 0.00 O ATOM 408 NE2 GLN A 30 -3.794 11.147 -5.325 1.00 0.00 N ATOM 0 H GLN A 30 -3.831 6.218 -6.883 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.134 8.552 -7.125 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.409 7.125 -4.758 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.504 8.621 -4.635 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.019 8.257 -6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.982 8.939 -4.688 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.759 10.942 -4.326 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.587 12.088 -5.660 1.00 0.00 H new ATOM 417 N HIS A 31 -1.038 5.734 -5.830 1.00 0.00 N ATOM 418 CA HIS A 31 0.166 5.017 -5.426 1.00 0.00 C ATOM 419 C HIS A 31 1.209 5.035 -6.540 1.00 0.00 C ATOM 420 O HIS A 31 2.287 5.607 -6.384 1.00 0.00 O ATOM 421 CB HIS A 31 -0.175 3.573 -5.054 1.00 0.00 C ATOM 422 CG HIS A 31 0.976 2.627 -5.210 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.034 2.577 -4.328 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.229 1.689 -6.153 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.890 1.651 -4.722 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.424 1.097 -5.827 1.00 0.00 N ATOM 0 H HIS A 31 -1.882 5.162 -5.852 1.00 0.00 H new ATOM 0 HA HIS A 31 0.583 5.520 -4.554 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.521 3.545 -4.021 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.002 3.232 -5.676 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.140 3.163 -3.500 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.607 1.451 -7.003 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.813 1.391 -4.225 1.00 0.00 H new ATOM 434 N GLN A 32 0.879 4.404 -7.663 1.00 0.00 N ATOM 435 CA GLN A 32 1.788 4.347 -8.801 1.00 0.00 C ATOM 436 C GLN A 32 2.577 5.646 -8.934 1.00 0.00 C ATOM 437 O GLN A 32 3.710 5.649 -9.416 1.00 0.00 O ATOM 438 CB GLN A 32 1.010 4.075 -10.090 1.00 0.00 C ATOM 439 CG GLN A 32 0.432 2.671 -10.167 1.00 0.00 C ATOM 440 CD GLN A 32 0.046 2.276 -11.579 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.032 3.108 -12.487 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.271 1.001 -11.771 1.00 0.00 N ATOM 0 H GLN A 32 -0.010 3.926 -7.808 1.00 0.00 H new ATOM 0 HA GLN A 32 2.491 3.532 -8.631 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.199 4.798 -10.174 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.669 4.235 -10.943 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.162 1.960 -9.782 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.445 2.607 -9.523 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.246 0.346 -10.990 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.540 0.677 -12.700 1.00 0.00 H new ATOM 451 N ARG A 33 1.970 6.747 -8.504 1.00 0.00 N ATOM 452 CA ARG A 33 2.615 8.053 -8.576 1.00 0.00 C ATOM 453 C ARG A 33 3.978 8.024 -7.891 1.00 0.00 C ATOM 454 O ARG A 33 4.976 8.475 -8.454 1.00 0.00 O ATOM 455 CB ARG A 33 1.729 9.119 -7.929 1.00 0.00 C ATOM 456 CG ARG A 33 0.312 9.149 -8.478 1.00 0.00 C ATOM 457 CD ARG A 33 0.279 9.663 -9.908 1.00 0.00 C ATOM 458 NE ARG A 33 0.791 11.027 -10.012 1.00 0.00 N ATOM 459 CZ ARG A 33 0.464 11.862 -10.991 1.00 0.00 C ATOM 460 NH1 ARG A 33 -0.370 11.476 -11.946 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.971 13.088 -11.016 1.00 0.00 N ATOM 0 H ARG A 33 1.033 6.761 -8.102 1.00 0.00 H new ATOM 0 HA ARG A 33 2.761 8.301 -9.627 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.689 8.943 -6.854 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.187 10.097 -8.075 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.115 8.147 -8.441 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.310 9.784 -7.848 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.871 9.004 -10.544 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.745 9.631 -10.281 1.00 0.00 H new ATOM 0 HE ARG A 33 1.435 11.356 -9.293 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.763 10.535 -11.930 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.619 12.120 -12.697 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.613 13.390 -10.283 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.719 13.729 -11.769 1.00 0.00 H new ATOM 475 N ILE A 34 4.012 7.493 -6.674 1.00 0.00 N ATOM 476 CA ILE A 34 5.252 7.405 -5.913 1.00 0.00 C ATOM 477 C ILE A 34 6.399 6.909 -6.786 1.00 0.00 C ATOM 478 O ILE A 34 7.569 7.161 -6.496 1.00 0.00 O ATOM 479 CB ILE A 34 5.103 6.469 -4.699 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.000 5.013 -5.160 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.884 6.857 -3.876 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.597 4.026 -4.182 1.00 0.00 C ATOM 0 H ILE A 34 3.195 7.117 -6.193 1.00 0.00 H new ATOM 0 HA ILE A 34 5.477 8.411 -5.560 1.00 0.00 H new ATOM 0 HB ILE A 34 5.988 6.570 -4.070 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.951 4.764 -5.320 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.502 4.908 -6.122 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.793 6.186 -3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.995 7.882 -3.522 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.989 6.782 -4.494 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.488 3.015 -4.574 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.655 4.249 -4.040 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.079 4.102 -3.226 1.00 0.00 H new ATOM 494 N HIS A 35 6.056 6.203 -7.859 1.00 0.00 N ATOM 495 CA HIS A 35 7.057 5.672 -8.777 1.00 0.00 C ATOM 496 C HIS A 35 7.506 6.742 -9.768 1.00 0.00 C ATOM 497 O HIS A 35 8.670 7.146 -9.777 1.00 0.00 O ATOM 498 CB HIS A 35 6.500 4.464 -9.531 1.00 0.00 C ATOM 499 CG HIS A 35 6.131 3.319 -8.638 1.00 0.00 C ATOM 500 ND1 HIS A 35 6.954 2.852 -7.635 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.019 2.549 -8.600 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.364 1.842 -7.020 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.189 1.638 -7.587 1.00 0.00 N ATOM 0 H HIS A 35 5.093 5.986 -8.114 1.00 0.00 H new ATOM 0 HA HIS A 35 7.921 5.358 -8.191 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.620 4.772 -10.095 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.241 4.125 -10.256 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.874 3.227 -7.404 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.158 2.635 -9.246 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.773 1.279 -6.194 1.00 0.00 H new