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 24 GLN : amide:sc= -1.42 K(o=-2.9,f=1) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.44 K(o=-2.9,f=1) USER MOD Set 2.1: A 15 CYS SG : rot 160:sc= -0.063 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= -0.878 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.45 K(o=-17,f=-21) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -12.9! C(o=-17!,f=-17!) USER MOD Set 3.1: A 13 HIS : no HD1:sc= -1.76 K(o=-3.3,f=-1) USER MOD Set 3.2: A 25 SER OG : rot 180:sc= -1.5 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= -0.0941 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.878 K(o=-0.88,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -7.085 -8.140 -5.444 1.00 0.00 N ATOM 103 CA ARG A 11 -7.694 -6.900 -5.911 1.00 0.00 C ATOM 104 C ARG A 11 -7.548 -6.758 -7.423 1.00 0.00 C ATOM 105 O ARG A 11 -6.540 -7.147 -8.014 1.00 0.00 O ATOM 106 CB ARG A 11 -7.054 -5.699 -5.212 1.00 0.00 C ATOM 107 CG ARG A 11 -7.417 -5.587 -3.740 1.00 0.00 C ATOM 108 CD ARG A 11 -6.541 -6.487 -2.881 1.00 0.00 C ATOM 109 NE ARG A 11 -6.852 -6.358 -1.460 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.422 -5.355 -0.702 1.00 0.00 C ATOM 111 NH1 ARG A 11 -5.669 -4.399 -1.227 1.00 0.00 N ATOM 112 NH2 ARG A 11 -6.747 -5.307 0.584 1.00 0.00 N ATOM 0 HA ARG A 11 -8.756 -6.932 -5.667 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.970 -5.770 -5.306 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.360 -4.786 -5.723 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.307 -4.552 -3.415 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.464 -5.856 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.675 -7.524 -3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.493 -6.238 -3.047 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.431 -7.077 -1.026 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.418 -4.432 -2.215 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.340 -3.630 -0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.327 -6.040 0.991 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.416 -4.537 1.165 1.00 0.00 H new ATOM 126 N PRO A 12 -8.578 -6.189 -8.066 1.00 0.00 N ATOM 127 CA PRO A 12 -8.589 -5.983 -9.518 1.00 0.00 C ATOM 128 C PRO A 12 -7.595 -4.913 -9.959 1.00 0.00 C ATOM 129 O PRO A 12 -7.424 -4.666 -11.153 1.00 0.00 O ATOM 130 CB PRO A 12 -10.023 -5.529 -9.801 1.00 0.00 C ATOM 131 CG PRO A 12 -10.489 -4.925 -8.521 1.00 0.00 C ATOM 132 CD PRO A 12 -9.811 -5.702 -7.426 1.00 0.00 C ATOM 0 HA PRO A 12 -8.297 -6.883 -10.060 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.056 -4.805 -10.615 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.653 -6.368 -10.095 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.227 -3.868 -8.470 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.573 -4.989 -8.431 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.594 -5.073 -6.562 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.433 -6.525 -7.073 1.00 0.00 H new ATOM 140 N HIS A 13 -6.942 -4.282 -8.988 1.00 0.00 N ATOM 141 CA HIS A 13 -5.964 -3.239 -9.277 1.00 0.00 C ATOM 142 C HIS A 13 -4.602 -3.595 -8.690 1.00 0.00 C ATOM 143 O HIS A 13 -4.444 -3.691 -7.472 1.00 0.00 O ATOM 144 CB HIS A 13 -6.438 -1.897 -8.719 1.00 0.00 C ATOM 145 CG HIS A 13 -7.850 -1.560 -9.090 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.281 -1.457 -10.396 1.00 0.00 N ATOM 147 CD2 HIS A 13 -8.931 -1.302 -8.317 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.566 -1.150 -10.410 1.00 0.00 C ATOM 149 NE2 HIS A 13 -9.984 -1.050 -9.161 1.00 0.00 N ATOM 0 H HIS A 13 -7.072 -4.475 -7.995 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.864 -3.158 -10.359 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.350 -1.913 -7.633 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.778 -1.109 -9.081 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.960 -1.296 -7.237 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.172 -1.005 -11.292 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.935 -0.822 -8.871 1.00 0.00 H new ATOM 157 N LYS A 14 -3.619 -3.790 -9.563 1.00 0.00 N ATOM 158 CA LYS A 14 -2.269 -4.134 -9.132 1.00 0.00 C ATOM 159 C LYS A 14 -1.239 -3.224 -9.792 1.00 0.00 C ATOM 160 O LYS A 14 -1.320 -2.941 -10.988 1.00 0.00 O ATOM 161 CB LYS A 14 -1.962 -5.596 -9.466 1.00 0.00 C ATOM 162 CG LYS A 14 -0.516 -5.985 -9.218 1.00 0.00 C ATOM 163 CD LYS A 14 -0.225 -7.393 -9.711 1.00 0.00 C ATOM 164 CE LYS A 14 1.268 -7.628 -9.878 1.00 0.00 C ATOM 165 NZ LYS A 14 1.599 -9.079 -9.930 1.00 0.00 N ATOM 0 H LYS A 14 -3.732 -3.716 -10.574 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.212 -3.994 -8.052 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.610 -6.240 -8.871 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.205 -5.780 -10.513 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.143 -5.278 -9.722 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.298 -5.919 -8.152 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.632 -8.118 -9.006 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.729 -7.558 -10.663 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.612 -7.144 -10.792 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.804 -7.163 -9.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.626 -9.197 -10.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.294 -9.536 -9.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.108 -9.518 -10.735 1.00 0.00 H new ATOM 179 N CYS A 15 -0.268 -2.769 -9.006 1.00 0.00 N ATOM 180 CA CYS A 15 0.779 -1.891 -9.514 1.00 0.00 C ATOM 181 C CYS A 15 1.771 -2.669 -10.375 1.00 0.00 C ATOM 182 O CYS A 15 2.300 -3.697 -9.954 1.00 0.00 O ATOM 183 CB CYS A 15 1.514 -1.216 -8.354 1.00 0.00 C ATOM 184 SG CYS A 15 2.837 -0.077 -8.875 1.00 0.00 S ATOM 0 H CYS A 15 -0.185 -2.994 -8.015 1.00 0.00 H new ATOM 0 HA CYS A 15 0.309 -1.126 -10.133 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.792 -0.666 -7.751 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.943 -1.986 -7.713 1.00 0.00 H new ATOM 0 HG CYS A 15 3.101 0.752 -7.909 1.00 0.00 H new ATOM 189 N ASN A 16 2.017 -2.170 -11.582 1.00 0.00 N ATOM 190 CA ASN A 16 2.944 -2.818 -12.502 1.00 0.00 C ATOM 191 C ASN A 16 4.354 -2.259 -12.337 1.00 0.00 C ATOM 192 O ASN A 16 5.176 -2.343 -13.249 1.00 0.00 O ATOM 193 CB ASN A 16 2.475 -2.631 -13.947 1.00 0.00 C ATOM 194 CG ASN A 16 1.446 -3.666 -14.359 1.00 0.00 C ATOM 195 OD1 ASN A 16 0.268 -3.353 -14.527 1.00 0.00 O ATOM 196 ND2 ASN A 16 1.888 -4.908 -14.523 1.00 0.00 N ATOM 0 H ASN A 16 1.587 -1.319 -11.945 1.00 0.00 H new ATOM 0 HA ASN A 16 2.965 -3.882 -12.268 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.050 -1.634 -14.062 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.334 -2.690 -14.616 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.242 -5.647 -14.799 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.874 -5.122 -14.373 1.00 0.00 H new ATOM 203 N GLU A 17 4.626 -1.689 -11.167 1.00 0.00 N ATOM 204 CA GLU A 17 5.936 -1.116 -10.883 1.00 0.00 C ATOM 205 C GLU A 17 6.601 -1.832 -9.711 1.00 0.00 C ATOM 206 O GLU A 17 7.779 -2.183 -9.771 1.00 0.00 O ATOM 207 CB GLU A 17 5.809 0.378 -10.577 1.00 0.00 C ATOM 208 CG GLU A 17 5.090 1.163 -11.661 1.00 0.00 C ATOM 209 CD GLU A 17 5.975 1.447 -12.859 1.00 0.00 C ATOM 210 OE1 GLU A 17 6.080 0.570 -13.742 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.563 2.548 -12.914 1.00 0.00 O ATOM 0 H GLU A 17 3.957 -1.612 -10.401 1.00 0.00 H new ATOM 0 HA GLU A 17 6.560 -1.246 -11.767 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.275 0.503 -9.635 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.805 0.797 -10.437 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.212 0.605 -11.987 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.733 2.106 -11.246 1.00 0.00 H new ATOM 218 N CYS A 18 5.836 -2.045 -8.645 1.00 0.00 N ATOM 219 CA CYS A 18 6.349 -2.718 -7.458 1.00 0.00 C ATOM 220 C CYS A 18 5.606 -4.028 -7.212 1.00 0.00 C ATOM 221 O CYS A 18 6.216 -5.051 -6.905 1.00 0.00 O ATOM 222 CB CYS A 18 6.219 -1.808 -6.235 1.00 0.00 C ATOM 223 SG CYS A 18 4.499 -1.430 -5.768 1.00 0.00 S ATOM 0 H CYS A 18 4.859 -1.761 -8.579 1.00 0.00 H new ATOM 0 HA CYS A 18 7.402 -2.944 -7.625 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.718 -2.281 -5.389 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.744 -0.874 -6.433 1.00 0.00 H new ATOM 0 HG CYS A 18 3.864 -0.955 -6.798 1.00 0.00 H new ATOM 228 N GLY A 19 4.284 -3.988 -7.349 1.00 0.00 N ATOM 229 CA GLY A 19 3.480 -5.177 -7.138 1.00 0.00 C ATOM 230 C GLY A 19 2.439 -4.988 -6.053 1.00 0.00 C ATOM 231 O GLY A 19 1.935 -5.960 -5.489 1.00 0.00 O ATOM 0 H GLY A 19 3.756 -3.153 -7.602 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.984 -5.446 -8.070 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.131 -6.010 -6.871 1.00 0.00 H new ATOM 235 N LYS A 20 2.115 -3.734 -5.758 1.00 0.00 N ATOM 236 CA LYS A 20 1.127 -3.419 -4.732 1.00 0.00 C ATOM 237 C LYS A 20 -0.260 -3.256 -5.345 1.00 0.00 C ATOM 238 O LYS A 20 -0.432 -2.546 -6.336 1.00 0.00 O ATOM 239 CB LYS A 20 1.522 -2.141 -3.990 1.00 0.00 C ATOM 240 CG LYS A 20 2.412 -2.388 -2.784 1.00 0.00 C ATOM 241 CD LYS A 20 2.386 -1.212 -1.822 1.00 0.00 C ATOM 242 CE LYS A 20 1.167 -1.261 -0.914 1.00 0.00 C ATOM 243 NZ LYS A 20 0.984 0.011 -0.162 1.00 0.00 N ATOM 0 H LYS A 20 2.522 -2.918 -6.215 1.00 0.00 H new ATOM 0 HA LYS A 20 1.097 -4.248 -4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.038 -1.474 -4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.618 -1.626 -3.665 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.084 -3.290 -2.267 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.435 -2.565 -3.116 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.292 -1.216 -1.216 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.384 -0.279 -2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.277 -1.461 -1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.271 -2.087 -0.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.143 -0.063 0.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.822 0.189 0.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.859 0.796 -0.833 1.00 0.00 H new ATOM 257 N SER A 21 -1.247 -3.917 -4.749 1.00 0.00 N ATOM 258 CA SER A 21 -2.619 -3.847 -5.238 1.00 0.00 C ATOM 259 C SER A 21 -3.497 -3.050 -4.279 1.00 0.00 C ATOM 260 O SER A 21 -3.163 -2.882 -3.106 1.00 0.00 O ATOM 261 CB SER A 21 -3.190 -5.255 -5.421 1.00 0.00 C ATOM 262 OG SER A 21 -3.321 -5.917 -4.175 1.00 0.00 O ATOM 0 H SER A 21 -1.122 -4.507 -3.927 1.00 0.00 H new ATOM 0 HA SER A 21 -2.610 -3.339 -6.202 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.163 -5.196 -5.909 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.539 -5.833 -6.077 1.00 0.00 H new ATOM 0 HG SER A 21 -3.689 -6.814 -4.318 1.00 0.00 H new ATOM 268 N PHE A 22 -4.624 -2.560 -4.787 1.00 0.00 N ATOM 269 CA PHE A 22 -5.551 -1.779 -3.977 1.00 0.00 C ATOM 270 C PHE A 22 -6.997 -2.123 -4.322 1.00 0.00 C ATOM 271 O PHE A 22 -7.286 -2.616 -5.412 1.00 0.00 O ATOM 272 CB PHE A 22 -5.308 -0.282 -4.185 1.00 0.00 C ATOM 273 CG PHE A 22 -3.901 0.145 -3.877 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.855 -0.216 -4.711 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.625 0.906 -2.753 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.559 0.176 -4.431 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.331 1.301 -2.467 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.297 0.935 -3.307 1.00 0.00 C ATOM 0 H PHE A 22 -4.917 -2.690 -5.755 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.376 -2.026 -2.930 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.539 -0.025 -5.219 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.996 0.281 -3.555 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.054 -0.811 -5.590 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.429 1.194 -2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.753 -0.111 -5.090 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.129 1.895 -1.588 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.286 1.242 -3.085 1.00 0.00 H new ATOM 288 N ILE A 23 -7.901 -1.860 -3.384 1.00 0.00 N ATOM 289 CA ILE A 23 -9.317 -2.141 -3.588 1.00 0.00 C ATOM 290 C ILE A 23 -9.905 -1.243 -4.671 1.00 0.00 C ATOM 291 O ILE A 23 -10.442 -1.727 -5.667 1.00 0.00 O ATOM 292 CB ILE A 23 -10.121 -1.953 -2.288 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.583 -2.874 -1.192 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.598 -2.221 -2.536 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.988 -2.454 0.204 1.00 0.00 C ATOM 0 H ILE A 23 -7.678 -1.453 -2.476 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.390 -3.182 -3.903 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.010 -0.921 -1.955 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.938 -3.888 -1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.495 -2.901 -1.253 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.153 -2.084 -1.608 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.972 -1.527 -3.289 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.728 -3.244 -2.889 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.571 -3.153 0.929 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.610 -1.452 0.406 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.075 -2.455 0.283 1.00 0.00 H new ATOM 307 N GLN A 24 -9.798 0.066 -4.470 1.00 0.00 N ATOM 308 CA GLN A 24 -10.319 1.032 -5.430 1.00 0.00 C ATOM 309 C GLN A 24 -9.209 1.545 -6.342 1.00 0.00 C ATOM 310 O GLN A 24 -8.039 1.565 -5.961 1.00 0.00 O ATOM 311 CB GLN A 24 -10.978 2.203 -4.701 1.00 0.00 C ATOM 312 CG GLN A 24 -12.100 1.784 -3.765 1.00 0.00 C ATOM 313 CD GLN A 24 -12.653 2.943 -2.960 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.085 3.331 -1.939 1.00 0.00 O ATOM 315 NE2 GLN A 24 -13.767 3.503 -3.416 1.00 0.00 N ATOM 0 H GLN A 24 -9.355 0.482 -3.651 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.066 0.529 -6.044 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.219 2.737 -4.129 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.373 2.903 -5.438 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.905 1.335 -4.347 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.732 1.017 -3.084 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.204 3.149 -4.267 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.185 4.287 -2.916 1.00 0.00 H new ATOM 324 N SER A 25 -9.585 1.957 -7.549 1.00 0.00 N ATOM 325 CA SER A 25 -8.621 2.466 -8.517 1.00 0.00 C ATOM 326 C SER A 25 -7.936 3.725 -7.992 1.00 0.00 C ATOM 327 O SER A 25 -6.712 3.842 -8.034 1.00 0.00 O ATOM 328 CB SER A 25 -9.313 2.766 -9.848 1.00 0.00 C ATOM 329 OG SER A 25 -9.551 1.576 -10.579 1.00 0.00 O ATOM 0 H SER A 25 -10.550 1.948 -7.879 1.00 0.00 H new ATOM 0 HA SER A 25 -7.862 1.699 -8.674 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.257 3.278 -9.663 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.695 3.442 -10.439 1.00 0.00 H new ATOM 0 HG SER A 25 -9.995 1.795 -11.425 1.00 0.00 H new ATOM 335 N ALA A 26 -8.736 4.663 -7.497 1.00 0.00 N ATOM 336 CA ALA A 26 -8.209 5.912 -6.962 1.00 0.00 C ATOM 337 C ALA A 26 -7.015 5.657 -6.048 1.00 0.00 C ATOM 338 O ALA A 26 -6.018 6.379 -6.096 1.00 0.00 O ATOM 339 CB ALA A 26 -9.297 6.667 -6.213 1.00 0.00 C ATOM 0 H ALA A 26 -9.752 4.582 -7.455 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.869 6.522 -7.799 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.889 7.598 -5.819 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.119 6.890 -6.893 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.664 6.054 -5.389 1.00 0.00 H new ATOM 345 N HIS A 27 -7.122 4.626 -5.216 1.00 0.00 N ATOM 346 CA HIS A 27 -6.050 4.276 -4.290 1.00 0.00 C ATOM 347 C HIS A 27 -4.772 3.927 -5.046 1.00 0.00 C ATOM 348 O HIS A 27 -3.675 4.315 -4.644 1.00 0.00 O ATOM 349 CB HIS A 27 -6.473 3.101 -3.409 1.00 0.00 C ATOM 350 CG HIS A 27 -7.612 3.420 -2.490 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.551 2.487 -2.103 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.960 4.577 -1.880 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.428 3.056 -1.296 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.092 4.325 -1.144 1.00 0.00 N ATOM 0 H HIS A 27 -7.940 4.018 -5.164 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.852 5.141 -3.658 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.755 2.263 -4.046 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.618 2.776 -2.816 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.444 5.522 -1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.275 2.567 -0.838 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.592 5.006 -0.573 1.00 0.00 H new ATOM 362 N LEU A 28 -4.922 3.192 -6.143 1.00 0.00 N ATOM 363 CA LEU A 28 -3.779 2.789 -6.956 1.00 0.00 C ATOM 364 C LEU A 28 -3.251 3.964 -7.773 1.00 0.00 C ATOM 365 O LEU A 28 -2.076 4.320 -7.679 1.00 0.00 O ATOM 366 CB LEU A 28 -4.170 1.640 -7.887 1.00 0.00 C ATOM 367 CG LEU A 28 -3.097 1.183 -8.876 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.944 0.516 -8.143 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.693 0.238 -9.909 1.00 0.00 C ATOM 0 H LEU A 28 -5.823 2.863 -6.490 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.988 2.452 -6.286 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.459 0.786 -7.275 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.052 1.941 -8.452 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.711 2.060 -9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.190 0.198 -8.863 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.500 1.223 -7.443 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.314 -0.352 -7.597 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.916 -0.077 -10.605 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.107 -0.636 -9.406 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.484 0.750 -10.457 1.00 0.00 H new ATOM 381 N ILE A 29 -4.127 4.563 -8.572 1.00 0.00 N ATOM 382 CA ILE A 29 -3.750 5.699 -9.403 1.00 0.00 C ATOM 383 C ILE A 29 -2.863 6.672 -8.633 1.00 0.00 C ATOM 384 O ILE A 29 -1.992 7.322 -9.211 1.00 0.00 O ATOM 385 CB ILE A 29 -4.988 6.453 -9.923 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.861 5.522 -10.768 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.567 7.670 -10.732 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.272 6.029 -10.964 1.00 0.00 C ATOM 0 H ILE A 29 -5.103 4.280 -8.661 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.196 5.298 -10.252 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.572 6.794 -9.068 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.394 5.385 -11.743 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.899 4.542 -10.293 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.454 8.192 -11.092 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.982 8.341 -10.103 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.963 7.351 -11.582 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.833 5.319 -11.572 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.757 6.139 -9.994 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.245 6.995 -11.467 1.00 0.00 H new ATOM 400 N GLN A 30 -3.091 6.766 -7.327 1.00 0.00 N ATOM 401 CA GLN A 30 -2.311 7.659 -6.478 1.00 0.00 C ATOM 402 C GLN A 30 -1.009 6.996 -6.042 1.00 0.00 C ATOM 403 O GLN A 30 0.025 7.654 -5.920 1.00 0.00 O ATOM 404 CB GLN A 30 -3.125 8.069 -5.250 1.00 0.00 C ATOM 405 CG GLN A 30 -4.056 9.244 -5.501 1.00 0.00 C ATOM 406 CD GLN A 30 -4.328 10.052 -4.248 1.00 0.00 C ATOM 407 OE1 GLN A 30 -5.193 9.701 -3.445 1.00 0.00 O ATOM 408 NE2 GLN A 30 -3.589 11.141 -4.073 1.00 0.00 N ATOM 0 H GLN A 30 -3.809 6.235 -6.834 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.067 8.550 -7.057 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.713 7.216 -4.913 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.442 8.324 -4.440 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.619 9.893 -6.259 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.000 8.875 -5.903 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.883 11.395 -4.764 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.727 11.724 -3.247 1.00 0.00 H new ATOM 417 N HIS A 31 -1.066 5.689 -5.806 1.00 0.00 N ATOM 418 CA HIS A 31 0.110 4.936 -5.383 1.00 0.00 C ATOM 419 C HIS A 31 1.143 4.867 -6.504 1.00 0.00 C ATOM 420 O HIS A 31 2.336 5.059 -6.273 1.00 0.00 O ATOM 421 CB HIS A 31 -0.290 3.525 -4.954 1.00 0.00 C ATOM 422 CG HIS A 31 0.808 2.517 -5.111 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.607 2.106 -4.066 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.235 1.837 -6.200 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.481 1.217 -4.505 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.275 1.036 -5.798 1.00 0.00 N ATOM 0 H HIS A 31 -1.914 5.129 -5.900 1.00 0.00 H new ATOM 0 HA HIS A 31 0.556 5.453 -4.533 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.605 3.547 -3.911 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.151 3.206 -5.541 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.535 2.436 -3.104 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.833 1.911 -7.200 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.234 0.723 -3.909 1.00 0.00 H new ATOM 434 N GLN A 32 0.675 4.590 -7.717 1.00 0.00 N ATOM 435 CA GLN A 32 1.559 4.494 -8.873 1.00 0.00 C ATOM 436 C GLN A 32 2.452 5.725 -8.979 1.00 0.00 C ATOM 437 O GLN A 32 3.552 5.661 -9.529 1.00 0.00 O ATOM 438 CB GLN A 32 0.741 4.330 -10.155 1.00 0.00 C ATOM 439 CG GLN A 32 0.304 2.898 -10.419 1.00 0.00 C ATOM 440 CD GLN A 32 -0.294 2.716 -11.800 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.252 3.196 -12.794 1.00 0.00 O ATOM 442 NE2 GLN A 32 -1.422 2.020 -11.870 1.00 0.00 N ATOM 0 H GLN A 32 -0.310 4.428 -7.925 1.00 0.00 H new ATOM 0 HA GLN A 32 2.194 3.618 -8.741 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.142 4.966 -10.096 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.332 4.683 -11.001 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.161 2.234 -10.308 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.428 2.601 -9.668 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.840 1.640 -11.021 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.870 1.865 -12.773 1.00 0.00 H new ATOM 451 N ARG A 33 1.973 6.845 -8.449 1.00 0.00 N ATOM 452 CA ARG A 33 2.727 8.092 -8.485 1.00 0.00 C ATOM 453 C ARG A 33 4.087 7.924 -7.814 1.00 0.00 C ATOM 454 O ARG A 33 5.051 8.607 -8.163 1.00 0.00 O ATOM 455 CB ARG A 33 1.941 9.210 -7.797 1.00 0.00 C ATOM 456 CG ARG A 33 0.570 9.454 -8.406 1.00 0.00 C ATOM 457 CD ARG A 33 0.137 10.902 -8.240 1.00 0.00 C ATOM 458 NE ARG A 33 -0.173 11.225 -6.850 1.00 0.00 N ATOM 459 CZ ARG A 33 -0.181 12.462 -6.367 1.00 0.00 C ATOM 460 NH1 ARG A 33 0.103 13.488 -7.158 1.00 0.00 N ATOM 461 NH2 ARG A 33 -0.473 12.675 -5.090 1.00 0.00 N ATOM 0 H ARG A 33 1.065 6.915 -7.989 1.00 0.00 H new ATOM 0 HA ARG A 33 2.887 8.360 -9.529 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.822 8.963 -6.742 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.520 10.132 -7.845 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.590 9.198 -9.465 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.161 8.798 -7.934 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.929 11.560 -8.597 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.739 11.092 -8.860 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.396 10.458 -6.215 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.328 13.328 -8.140 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.096 14.437 -6.784 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.691 11.888 -4.479 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.479 13.625 -4.720 1.00 0.00 H new ATOM 475 N ILE A 34 4.157 7.014 -6.849 1.00 0.00 N ATOM 476 CA ILE A 34 5.398 6.756 -6.130 1.00 0.00 C ATOM 477 C ILE A 34 6.508 6.327 -7.084 1.00 0.00 C ATOM 478 O ILE A 34 7.688 6.355 -6.734 1.00 0.00 O ATOM 479 CB ILE A 34 5.211 5.669 -5.055 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.200 4.281 -5.699 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.926 5.909 -4.277 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.084 3.152 -4.699 1.00 0.00 C ATOM 0 H ILE A 34 3.368 6.442 -6.547 1.00 0.00 H new ATOM 0 HA ILE A 34 5.681 7.690 -5.645 1.00 0.00 H new ATOM 0 HB ILE A 34 6.048 5.719 -4.359 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.368 4.221 -6.400 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.114 4.151 -6.278 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.808 5.133 -3.521 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.971 6.884 -3.792 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.077 5.883 -4.960 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.082 2.198 -5.226 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.930 3.186 -4.012 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.156 3.258 -4.137 1.00 0.00 H new ATOM 494 N HIS A 35 6.121 5.930 -8.292 1.00 0.00 N ATOM 495 CA HIS A 35 7.083 5.497 -9.299 1.00 0.00 C ATOM 496 C HIS A 35 7.073 6.437 -10.500 1.00 0.00 C ATOM 497 O HIS A 35 7.416 6.042 -11.615 1.00 0.00 O ATOM 498 CB HIS A 35 6.772 4.070 -9.751 1.00 0.00 C ATOM 499 CG HIS A 35 6.437 3.144 -8.623 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.353 2.761 -7.666 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.277 2.525 -8.300 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.772 1.945 -6.805 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.512 1.785 -7.167 1.00 0.00 N ATOM 0 H HIS A 35 5.148 5.899 -8.597 1.00 0.00 H new ATOM 0 HA HIS A 35 8.076 5.520 -8.851 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.937 4.093 -10.451 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.631 3.674 -10.292 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.327 3.061 -7.629 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.341 2.599 -8.834 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.247 1.486 -5.950 1.00 0.00 H new