USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 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 140:sc=-0.00111 USER MOD Set 1.2: A 18 CYS SG : rot -33:sc= -0.665 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.68! C(o=-16!,f=-21!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -12! C(o=-17!,f=-16!) USER MOD Single : A 13 HIS : no HD1:sc= -2.25 X(o=-2.3,f=-2.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.273 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.614 F(o=-4.2!,f=-0.61) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0292 USER MOD Single : A 27 HIS : no HD1:sc=-0.00645 X(o=-0.0065,f=-0.32) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.713 F(o=-2.2,f=-0.71) USER MOD Single : A 32 GLN : amide:sc= -0.157 K(o=-0.16,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.717 -8.381 -6.345 1.00 0.00 N ATOM 103 CA ARG A 11 -7.482 -7.142 -6.417 1.00 0.00 C ATOM 104 C ARG A 11 -7.667 -6.701 -7.866 1.00 0.00 C ATOM 105 O ARG A 11 -6.866 -7.020 -8.745 1.00 0.00 O ATOM 106 CB ARG A 11 -6.782 -6.038 -5.622 1.00 0.00 C ATOM 107 CG ARG A 11 -6.663 -6.339 -4.137 1.00 0.00 C ATOM 108 CD ARG A 11 -7.988 -6.808 -3.556 1.00 0.00 C ATOM 109 NE ARG A 11 -9.057 -5.838 -3.779 1.00 0.00 N ATOM 110 CZ ARG A 11 -10.349 -6.129 -3.670 1.00 0.00 C ATOM 111 NH1 ARG A 11 -10.729 -7.356 -3.343 1.00 0.00 N ATOM 112 NH2 ARG A 11 -11.262 -5.192 -3.889 1.00 0.00 N ATOM 0 HA ARG A 11 -8.465 -7.325 -5.983 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.785 -5.882 -6.034 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.330 -5.105 -5.752 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.904 -7.105 -3.980 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.329 -5.446 -3.609 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.264 -7.762 -4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.874 -6.982 -2.486 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.797 -4.885 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.029 -8.079 -3.175 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.721 -7.577 -3.260 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.973 -4.247 -4.141 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.253 -5.416 -3.805 1.00 0.00 H new ATOM 126 N PRO A 12 -8.748 -5.950 -8.123 1.00 0.00 N ATOM 127 CA PRO A 12 -9.064 -5.449 -9.464 1.00 0.00 C ATOM 128 C PRO A 12 -8.086 -4.374 -9.926 1.00 0.00 C ATOM 129 O PRO A 12 -8.226 -3.821 -11.018 1.00 0.00 O ATOM 130 CB PRO A 12 -10.468 -4.861 -9.302 1.00 0.00 C ATOM 131 CG PRO A 12 -10.565 -4.507 -7.858 1.00 0.00 C ATOM 132 CD PRO A 12 -9.746 -5.532 -7.124 1.00 0.00 C ATOM 0 HA PRO A 12 -9.001 -6.234 -10.218 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.606 -3.984 -9.935 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.235 -5.582 -9.585 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.185 -3.501 -7.676 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.602 -4.522 -7.521 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.274 -5.109 -6.237 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.357 -6.371 -6.791 1.00 0.00 H new ATOM 140 N HIS A 13 -7.096 -4.082 -9.089 1.00 0.00 N ATOM 141 CA HIS A 13 -6.093 -3.073 -9.413 1.00 0.00 C ATOM 142 C HIS A 13 -4.752 -3.414 -8.771 1.00 0.00 C ATOM 143 O HIS A 13 -4.598 -3.337 -7.552 1.00 0.00 O ATOM 144 CB HIS A 13 -6.559 -1.693 -8.947 1.00 0.00 C ATOM 145 CG HIS A 13 -7.964 -1.367 -9.352 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.325 -1.074 -10.650 1.00 0.00 N ATOM 147 CD2 HIS A 13 -9.100 -1.291 -8.620 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.622 -0.830 -10.699 1.00 0.00 C ATOM 149 NE2 HIS A 13 -10.117 -0.955 -9.481 1.00 0.00 N ATOM 0 H HIS A 13 -6.966 -4.529 -8.182 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.964 -3.059 -10.495 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.481 -1.640 -7.861 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.888 -0.936 -9.352 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.190 -1.462 -7.558 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.183 -0.572 -11.585 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.095 -0.824 -9.222 1.00 0.00 H new ATOM 157 N LYS A 14 -3.784 -3.792 -9.599 1.00 0.00 N ATOM 158 CA LYS A 14 -2.455 -4.144 -9.113 1.00 0.00 C ATOM 159 C LYS A 14 -1.386 -3.286 -9.781 1.00 0.00 C ATOM 160 O LYS A 14 -1.510 -2.921 -10.951 1.00 0.00 O ATOM 161 CB LYS A 14 -2.171 -5.625 -9.374 1.00 0.00 C ATOM 162 CG LYS A 14 -0.754 -6.044 -9.022 1.00 0.00 C ATOM 163 CD LYS A 14 -0.290 -7.214 -9.874 1.00 0.00 C ATOM 164 CE LYS A 14 1.122 -7.644 -9.508 1.00 0.00 C ATOM 165 NZ LYS A 14 1.378 -9.067 -9.864 1.00 0.00 N ATOM 0 H LYS A 14 -3.895 -3.862 -10.610 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.427 -3.957 -8.039 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.873 -6.228 -8.798 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.354 -5.841 -10.427 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.079 -5.200 -9.163 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.706 -6.319 -7.968 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.973 -8.054 -9.744 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.325 -6.935 -10.927 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.841 -7.006 -10.022 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.279 -7.503 -8.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.351 -9.322 -9.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.709 -9.678 -9.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.253 -9.196 -10.888 1.00 0.00 H new ATOM 179 N CYS A 15 -0.336 -2.967 -9.032 1.00 0.00 N ATOM 180 CA CYS A 15 0.755 -2.152 -9.551 1.00 0.00 C ATOM 181 C CYS A 15 1.759 -3.010 -10.316 1.00 0.00 C ATOM 182 O CYS A 15 1.831 -4.222 -10.119 1.00 0.00 O ATOM 183 CB CYS A 15 1.461 -1.419 -8.409 1.00 0.00 C ATOM 184 SG CYS A 15 2.772 -0.278 -8.954 1.00 0.00 S ATOM 0 H CYS A 15 -0.218 -3.261 -8.062 1.00 0.00 H new ATOM 0 HA CYS A 15 0.332 -1.419 -10.238 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.720 -0.858 -7.839 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.894 -2.155 -7.732 1.00 0.00 H new ATOM 0 HG CYS A 15 2.725 0.809 -8.242 1.00 0.00 H new ATOM 189 N ASN A 16 2.532 -2.372 -11.188 1.00 0.00 N ATOM 190 CA ASN A 16 3.532 -3.076 -11.982 1.00 0.00 C ATOM 191 C ASN A 16 4.941 -2.746 -11.501 1.00 0.00 C ATOM 192 O ASN A 16 5.839 -3.586 -11.554 1.00 0.00 O ATOM 193 CB ASN A 16 3.388 -2.712 -13.461 1.00 0.00 C ATOM 194 CG ASN A 16 2.099 -3.238 -14.063 1.00 0.00 C ATOM 195 OD1 ASN A 16 1.337 -3.947 -13.405 1.00 0.00 O ATOM 196 ND2 ASN A 16 1.849 -2.891 -15.321 1.00 0.00 N ATOM 0 H ASN A 16 2.485 -1.368 -11.363 1.00 0.00 H new ATOM 0 HA ASN A 16 3.367 -4.147 -11.860 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.421 -1.628 -13.570 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.236 -3.114 -14.016 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.997 -3.214 -15.779 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.509 -2.302 -15.828 1.00 0.00 H new ATOM 203 N GLU A 17 5.127 -1.516 -11.030 1.00 0.00 N ATOM 204 CA GLU A 17 6.427 -1.075 -10.540 1.00 0.00 C ATOM 205 C GLU A 17 6.900 -1.955 -9.386 1.00 0.00 C ATOM 206 O GLU A 17 7.868 -2.704 -9.518 1.00 0.00 O ATOM 207 CB GLU A 17 6.358 0.385 -10.087 1.00 0.00 C ATOM 208 CG GLU A 17 5.922 1.342 -11.184 1.00 0.00 C ATOM 209 CD GLU A 17 6.890 1.373 -12.350 1.00 0.00 C ATOM 210 OE1 GLU A 17 8.019 1.877 -12.170 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.520 0.894 -13.442 1.00 0.00 O ATOM 0 H GLU A 17 4.394 -0.809 -10.978 1.00 0.00 H new ATOM 0 HA GLU A 17 7.143 -1.161 -11.357 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.664 0.465 -9.250 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.338 0.689 -9.719 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.935 1.051 -11.544 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.827 2.345 -10.769 1.00 0.00 H new ATOM 218 N CYS A 18 6.210 -1.857 -8.254 1.00 0.00 N ATOM 219 CA CYS A 18 6.559 -2.642 -7.076 1.00 0.00 C ATOM 220 C CYS A 18 5.764 -3.944 -7.035 1.00 0.00 C ATOM 221 O CYS A 18 6.305 -5.004 -6.721 1.00 0.00 O ATOM 222 CB CYS A 18 6.298 -1.833 -5.804 1.00 0.00 C ATOM 223 SG CYS A 18 4.568 -1.299 -5.603 1.00 0.00 S ATOM 0 H CYS A 18 5.406 -1.242 -8.128 1.00 0.00 H new ATOM 0 HA CYS A 18 7.620 -2.886 -7.133 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.584 -2.433 -4.940 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.940 -0.952 -5.808 1.00 0.00 H new ATOM 0 HG CYS A 18 4.047 -1.066 -6.771 1.00 0.00 H new ATOM 228 N GLY A 19 4.477 -3.856 -7.357 1.00 0.00 N ATOM 229 CA GLY A 19 3.629 -5.034 -7.351 1.00 0.00 C ATOM 230 C GLY A 19 2.555 -4.970 -6.283 1.00 0.00 C ATOM 231 O GLY A 19 1.970 -5.990 -5.919 1.00 0.00 O ATOM 0 H GLY A 19 4.007 -2.991 -7.622 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.159 -5.145 -8.328 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.244 -5.920 -7.191 1.00 0.00 H new ATOM 235 N LYS A 20 2.297 -3.769 -5.777 1.00 0.00 N ATOM 236 CA LYS A 20 1.287 -3.575 -4.744 1.00 0.00 C ATOM 237 C LYS A 20 -0.093 -3.374 -5.362 1.00 0.00 C ATOM 238 O LYS A 20 -0.233 -2.712 -6.390 1.00 0.00 O ATOM 239 CB LYS A 20 1.646 -2.370 -3.871 1.00 0.00 C ATOM 240 CG LYS A 20 2.553 -2.715 -2.702 1.00 0.00 C ATOM 241 CD LYS A 20 2.950 -1.474 -1.920 1.00 0.00 C ATOM 242 CE LYS A 20 4.210 -1.711 -1.102 1.00 0.00 C ATOM 243 NZ LYS A 20 4.376 -0.690 -0.030 1.00 0.00 N ATOM 0 H LYS A 20 2.774 -2.915 -6.066 1.00 0.00 H new ATOM 0 HA LYS A 20 1.261 -4.471 -4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.134 -1.617 -4.489 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.729 -1.923 -3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.045 -3.416 -2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.448 -3.216 -3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.113 -0.645 -2.609 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.134 -1.183 -1.258 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.171 -2.704 -0.655 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.079 -1.692 -1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.246 -0.886 0.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.439 0.256 -0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.559 -0.726 0.613 1.00 0.00 H new ATOM 257 N SER A 21 -1.110 -3.950 -4.728 1.00 0.00 N ATOM 258 CA SER A 21 -2.479 -3.836 -5.218 1.00 0.00 C ATOM 259 C SER A 21 -3.346 -3.059 -4.232 1.00 0.00 C ATOM 260 O SER A 21 -2.989 -2.902 -3.064 1.00 0.00 O ATOM 261 CB SER A 21 -3.075 -5.225 -5.455 1.00 0.00 C ATOM 262 OG SER A 21 -2.127 -6.092 -6.053 1.00 0.00 O ATOM 0 H SER A 21 -1.012 -4.500 -3.875 1.00 0.00 H new ATOM 0 HA SER A 21 -2.457 -3.292 -6.162 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.411 -5.646 -4.508 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.953 -5.143 -6.096 1.00 0.00 H new ATOM 0 HG SER A 21 -2.532 -6.973 -6.192 1.00 0.00 H new ATOM 268 N PHE A 22 -4.487 -2.575 -4.711 1.00 0.00 N ATOM 269 CA PHE A 22 -5.406 -1.813 -3.873 1.00 0.00 C ATOM 270 C PHE A 22 -6.852 -2.215 -4.147 1.00 0.00 C ATOM 271 O PHE A 22 -7.136 -2.939 -5.102 1.00 0.00 O ATOM 272 CB PHE A 22 -5.226 -0.313 -4.116 1.00 0.00 C ATOM 273 CG PHE A 22 -3.823 0.168 -3.881 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.799 -0.193 -4.740 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.529 0.983 -2.799 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.507 0.249 -4.527 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.239 1.429 -2.581 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.227 1.060 -3.445 1.00 0.00 C ATOM 0 H PHE A 22 -4.798 -2.697 -5.675 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.178 -2.035 -2.831 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.514 -0.082 -5.142 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.904 0.237 -3.463 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.013 -0.828 -5.587 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.316 1.273 -2.119 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.718 -0.039 -5.206 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.023 2.065 -1.736 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.218 1.405 -3.275 1.00 0.00 H new ATOM 288 N ILE A 23 -7.761 -1.741 -3.302 1.00 0.00 N ATOM 289 CA ILE A 23 -9.178 -2.050 -3.453 1.00 0.00 C ATOM 290 C ILE A 23 -9.794 -1.257 -4.601 1.00 0.00 C ATOM 291 O ILE A 23 -10.300 -1.833 -5.564 1.00 0.00 O ATOM 292 CB ILE A 23 -9.960 -1.753 -2.160 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.436 -2.617 -1.011 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.447 -1.992 -2.374 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.784 -2.078 0.358 1.00 0.00 C ATOM 0 H ILE A 23 -7.542 -1.142 -2.506 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.247 -3.115 -3.672 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.814 -0.705 -1.897 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.842 -3.624 -1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.352 -2.700 -1.095 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.986 -1.778 -1.451 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.810 -1.338 -3.167 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.611 -3.032 -2.657 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.381 -2.741 1.123 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.355 -1.083 0.477 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.868 -2.021 0.462 1.00 0.00 H new ATOM 307 N GLN A 24 -9.747 0.066 -4.490 1.00 0.00 N ATOM 308 CA GLN A 24 -10.300 0.938 -5.520 1.00 0.00 C ATOM 309 C GLN A 24 -9.194 1.512 -6.399 1.00 0.00 C ATOM 310 O GLN A 24 -8.049 1.645 -5.966 1.00 0.00 O ATOM 311 CB GLN A 24 -11.100 2.074 -4.880 1.00 0.00 C ATOM 312 CG GLN A 24 -12.415 1.622 -4.266 1.00 0.00 C ATOM 313 CD GLN A 24 -13.236 0.766 -5.211 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.962 -0.533 -5.222 1.00 0.00 O flip ATOM 315 NE2 GLN A 24 -14.107 1.267 -5.923 1.00 0.00 N flip ATOM 0 H GLN A 24 -9.332 0.558 -3.698 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.964 0.343 -6.146 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.492 2.546 -4.108 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.303 2.834 -5.635 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.212 1.059 -3.355 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.996 2.497 -3.977 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.284 2.271 -5.882 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.651 0.678 -6.554 1.00 0.00 H new ATOM 324 N SER A 25 -9.544 1.850 -7.636 1.00 0.00 N ATOM 325 CA SER A 25 -8.579 2.406 -8.578 1.00 0.00 C ATOM 326 C SER A 25 -7.929 3.664 -8.011 1.00 0.00 C ATOM 327 O SER A 25 -6.706 3.805 -8.025 1.00 0.00 O ATOM 328 CB SER A 25 -9.261 2.727 -9.909 1.00 0.00 C ATOM 329 OG SER A 25 -10.351 3.614 -9.723 1.00 0.00 O ATOM 0 H SER A 25 -10.488 1.749 -8.009 1.00 0.00 H new ATOM 0 HA SER A 25 -7.802 1.661 -8.746 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.539 3.172 -10.593 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.613 1.805 -10.372 1.00 0.00 H new ATOM 0 HG SER A 25 -10.769 3.805 -10.589 1.00 0.00 H new ATOM 335 N ALA A 26 -8.756 4.577 -7.511 1.00 0.00 N ATOM 336 CA ALA A 26 -8.262 5.822 -6.937 1.00 0.00 C ATOM 337 C ALA A 26 -7.054 5.573 -6.041 1.00 0.00 C ATOM 338 O ALA A 26 -6.084 6.331 -6.065 1.00 0.00 O ATOM 339 CB ALA A 26 -9.367 6.516 -6.154 1.00 0.00 C ATOM 0 H ALA A 26 -9.771 4.477 -7.492 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.947 6.470 -7.755 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.985 7.445 -5.730 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.201 6.737 -6.820 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.708 5.864 -5.350 1.00 0.00 H new ATOM 345 N HIS A 27 -7.118 4.506 -5.251 1.00 0.00 N ATOM 346 CA HIS A 27 -6.028 4.157 -4.347 1.00 0.00 C ATOM 347 C HIS A 27 -4.749 3.867 -5.125 1.00 0.00 C ATOM 348 O HIS A 27 -3.663 4.304 -4.741 1.00 0.00 O ATOM 349 CB HIS A 27 -6.409 2.943 -3.499 1.00 0.00 C ATOM 350 CG HIS A 27 -7.531 3.209 -2.542 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.350 2.216 -2.047 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.967 4.365 -1.988 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.241 2.750 -1.232 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.030 4.052 -1.178 1.00 0.00 N ATOM 0 H HIS A 27 -7.913 3.868 -5.219 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.848 5.008 -3.690 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.692 2.123 -4.159 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.535 2.613 -2.938 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.555 5.350 -2.153 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.012 2.213 -0.700 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.569 4.717 -0.624 1.00 0.00 H new ATOM 362 N LEU A 28 -4.883 3.127 -6.220 1.00 0.00 N ATOM 363 CA LEU A 28 -3.737 2.777 -7.053 1.00 0.00 C ATOM 364 C LEU A 28 -3.253 3.986 -7.848 1.00 0.00 C ATOM 365 O LEU A 28 -2.086 4.370 -7.761 1.00 0.00 O ATOM 366 CB LEU A 28 -4.104 1.639 -8.007 1.00 0.00 C ATOM 367 CG LEU A 28 -3.012 1.207 -8.987 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.886 0.497 -8.252 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.593 0.310 -10.070 1.00 0.00 C ATOM 0 H LEU A 28 -5.774 2.757 -6.552 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.930 2.448 -6.399 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.395 0.773 -7.413 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.981 1.941 -8.580 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.603 2.099 -9.462 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.118 0.197 -8.965 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.452 1.171 -7.514 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.280 -0.387 -7.750 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.802 0.012 -10.759 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.029 -0.578 -9.612 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.365 0.852 -10.616 1.00 0.00 H new ATOM 381 N ILE A 29 -4.156 4.581 -8.619 1.00 0.00 N ATOM 382 CA ILE A 29 -3.822 5.748 -9.426 1.00 0.00 C ATOM 383 C ILE A 29 -2.925 6.710 -8.655 1.00 0.00 C ATOM 384 O ILE A 29 -2.062 7.368 -9.235 1.00 0.00 O ATOM 385 CB ILE A 29 -5.087 6.497 -9.884 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.951 5.592 -10.764 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.708 7.767 -10.632 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.372 6.084 -10.925 1.00 0.00 C ATOM 0 H ILE A 29 -5.125 4.274 -8.702 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.289 5.383 -10.304 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.666 6.776 -9.003 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.490 5.509 -11.748 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.968 4.590 -10.334 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.612 8.286 -10.950 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.128 8.416 -9.976 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.111 7.510 -11.507 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.926 5.394 -11.561 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.850 6.140 -9.947 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.365 7.073 -11.383 1.00 0.00 H new ATOM 400 N GLN A 30 -3.136 6.786 -7.345 1.00 0.00 N ATOM 401 CA GLN A 30 -2.346 7.668 -6.494 1.00 0.00 C ATOM 402 C GLN A 30 -1.059 6.982 -6.046 1.00 0.00 C ATOM 403 O GLN A 30 -0.036 7.635 -5.836 1.00 0.00 O ATOM 404 CB GLN A 30 -3.160 8.098 -5.273 1.00 0.00 C ATOM 405 CG GLN A 30 -4.068 9.288 -5.536 1.00 0.00 C ATOM 406 CD GLN A 30 -3.318 10.482 -6.092 1.00 0.00 C ATOM 407 OE1 GLN A 30 -3.849 11.071 -7.158 1.00 0.00 O flip ATOM 408 NE2 GLN A 30 -2.273 10.871 -5.571 1.00 0.00 N flip ATOM 0 H GLN A 30 -3.847 6.248 -6.850 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.083 8.552 -7.075 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.766 7.257 -4.936 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.477 8.345 -4.460 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.850 8.996 -6.237 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.563 9.575 -4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.901 10.389 -4.753 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.779 11.676 -5.957 1.00 0.00 H new ATOM 417 N HIS A 31 -1.117 5.662 -5.900 1.00 0.00 N ATOM 418 CA HIS A 31 0.044 4.888 -5.477 1.00 0.00 C ATOM 419 C HIS A 31 1.090 4.827 -6.586 1.00 0.00 C ATOM 420 O HIS A 31 2.267 5.107 -6.357 1.00 0.00 O ATOM 421 CB HIS A 31 -0.377 3.473 -5.079 1.00 0.00 C ATOM 422 CG HIS A 31 0.707 2.455 -5.250 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.677 2.220 -4.298 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.971 1.606 -6.271 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.491 1.272 -4.726 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.085 0.882 -5.921 1.00 0.00 N ATOM 0 H HIS A 31 -1.956 5.106 -6.068 1.00 0.00 H new ATOM 0 HA HIS A 31 0.485 5.384 -4.613 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.698 3.478 -4.037 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.239 3.178 -5.677 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.410 1.515 -7.190 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.344 0.882 -4.190 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.527 0.161 -6.491 1.00 0.00 H new ATOM 434 N GLN A 32 0.653 4.459 -7.785 1.00 0.00 N ATOM 435 CA GLN A 32 1.552 4.360 -8.929 1.00 0.00 C ATOM 436 C GLN A 32 2.401 5.620 -9.064 1.00 0.00 C ATOM 437 O GLN A 32 3.446 5.609 -9.715 1.00 0.00 O ATOM 438 CB GLN A 32 0.755 4.128 -10.213 1.00 0.00 C ATOM 439 CG GLN A 32 0.109 2.754 -10.288 1.00 0.00 C ATOM 440 CD GLN A 32 -0.646 2.534 -11.584 1.00 0.00 C ATOM 441 OE1 GLN A 32 -1.027 3.487 -12.263 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.867 1.272 -11.934 1.00 0.00 N ATOM 0 H GLN A 32 -0.318 4.224 -7.990 1.00 0.00 H new ATOM 0 HA GLN A 32 2.216 3.512 -8.765 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.021 4.890 -10.292 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.417 4.257 -11.070 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.879 1.989 -10.186 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.575 2.632 -9.448 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.533 0.512 -11.341 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.371 1.063 -12.796 1.00 0.00 H new ATOM 451 N ARG A 33 1.945 6.704 -8.446 1.00 0.00 N ATOM 452 CA ARG A 33 2.662 7.972 -8.499 1.00 0.00 C ATOM 453 C ARG A 33 4.015 7.861 -7.801 1.00 0.00 C ATOM 454 O ARG A 33 4.994 8.479 -8.222 1.00 0.00 O ATOM 455 CB ARG A 33 1.831 9.080 -7.849 1.00 0.00 C ATOM 456 CG ARG A 33 0.536 9.381 -8.587 1.00 0.00 C ATOM 457 CD ARG A 33 0.040 10.788 -8.288 1.00 0.00 C ATOM 458 NE ARG A 33 -0.953 11.235 -9.261 1.00 0.00 N ATOM 459 CZ ARG A 33 -1.696 12.325 -9.104 1.00 0.00 C ATOM 460 NH1 ARG A 33 -1.559 13.075 -8.019 1.00 0.00 N ATOM 461 NH2 ARG A 33 -2.578 12.668 -10.034 1.00 0.00 N ATOM 0 H ARG A 33 1.082 6.730 -7.903 1.00 0.00 H new ATOM 0 HA ARG A 33 2.832 8.221 -9.547 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.597 8.794 -6.824 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.430 9.989 -7.797 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.693 9.269 -9.660 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.226 8.656 -8.299 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.394 10.815 -7.288 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.884 11.478 -8.288 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.083 10.680 -10.107 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.882 12.816 -7.302 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.131 13.911 -7.902 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.686 12.095 -10.871 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.148 13.505 -9.912 1.00 0.00 H new ATOM 475 N ILE A 34 4.061 7.072 -6.733 1.00 0.00 N ATOM 476 CA ILE A 34 5.293 6.881 -5.978 1.00 0.00 C ATOM 477 C ILE A 34 6.441 6.469 -6.894 1.00 0.00 C ATOM 478 O ILE A 34 7.610 6.539 -6.513 1.00 0.00 O ATOM 479 CB ILE A 34 5.121 5.816 -4.880 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.153 4.413 -5.489 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.820 6.041 -4.124 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.150 3.306 -4.458 1.00 0.00 C ATOM 0 H ILE A 34 3.260 6.555 -6.371 1.00 0.00 H new ATOM 0 HA ILE A 34 5.528 7.838 -5.512 1.00 0.00 H new ATOM 0 HB ILE A 34 5.949 5.905 -4.176 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.291 4.290 -6.144 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.043 4.316 -6.111 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.712 5.280 -3.351 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.834 7.028 -3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.981 5.976 -4.817 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.174 2.340 -4.962 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.027 3.403 -3.818 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.248 3.377 -3.851 1.00 0.00 H new ATOM 494 N HIS A 35 6.099 6.041 -8.106 1.00 0.00 N ATOM 495 CA HIS A 35 7.102 5.620 -9.078 1.00 0.00 C ATOM 496 C HIS A 35 7.175 6.603 -10.243 1.00 0.00 C ATOM 497 O HIS A 35 8.247 6.845 -10.798 1.00 0.00 O ATOM 498 CB HIS A 35 6.781 4.218 -9.598 1.00 0.00 C ATOM 499 CG HIS A 35 6.318 3.275 -8.531 1.00 0.00 C ATOM 500 ND1 HIS A 35 5.119 2.675 -8.339 1.00 0.00 N flip ATOM 501 CD2 HIS A 35 7.127 2.850 -7.499 1.00 0.00 C flip ATOM 502 CE1 HIS A 35 5.226 1.906 -7.206 1.00 0.00 C flip ATOM 503 NE2 HIS A 35 6.448 2.028 -6.719 1.00 0.00 N flip ATOM 0 H HIS A 35 5.137 5.977 -8.438 1.00 0.00 H new ATOM 0 HA HIS A 35 8.071 5.602 -8.579 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.011 4.292 -10.366 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.669 3.805 -10.076 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.291 2.775 -8.926 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.156 3.143 -7.351 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.439 1.300 -6.782 1.00 0.00 H new