USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 22 GLN : amide:sc= -0.735 K(o=-2.1,f=-4.3!) USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= -1.41 USER MOD Set 2.1: A 13 CYS SG : rot 120:sc= -1.49 USER MOD Set 2.2: A 16 CYS SG : rot -64:sc= -1.42 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.936 K(o=-8.8,f=-9.4) USER MOD Set 2.4: A 30 GLN : amide:sc= -0.476 K(o=-8.8,f=-8) USER MOD Set 2.5: A 33 HIS : no HE2:sc= -4.52! C(o=-8.8!,f=-8!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.602 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.843 -7.938 -0.371 1.00 0.00 N ATOM 111 CA PRO A 10 -9.358 -6.896 0.539 1.00 0.00 C ATOM 112 C PRO A 10 -8.108 -6.201 0.012 1.00 0.00 C ATOM 113 O PRO A 10 -7.547 -6.600 -1.010 1.00 0.00 O ATOM 114 CB PRO A 10 -9.041 -7.667 1.823 1.00 0.00 C ATOM 115 CG PRO A 10 -8.764 -9.059 1.371 1.00 0.00 C ATOM 116 CD PRO A 10 -9.649 -9.290 0.177 1.00 0.00 C ATOM 0 HA PRO A 10 -10.090 -6.099 0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.181 -7.240 2.339 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.878 -7.636 2.520 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.713 -9.182 1.108 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.981 -9.777 2.162 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.179 -9.954 -0.549 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.596 -9.748 0.462 1.00 0.00 H new ATOM 124 N LEU A 11 -7.674 -5.161 0.715 1.00 0.00 N ATOM 125 CA LEU A 11 -6.488 -4.410 0.317 1.00 0.00 C ATOM 126 C LEU A 11 -5.321 -4.699 1.256 1.00 0.00 C ATOM 127 O LEU A 11 -5.267 -4.186 2.373 1.00 0.00 O ATOM 128 CB LEU A 11 -6.789 -2.910 0.307 1.00 0.00 C ATOM 129 CG LEU A 11 -8.070 -2.488 -0.414 1.00 0.00 C ATOM 130 CD1 LEU A 11 -8.366 -1.018 -0.160 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.956 -2.760 -1.907 1.00 0.00 C ATOM 0 H LEU A 11 -8.125 -4.818 1.563 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.209 -4.725 -0.689 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.846 -2.564 1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.948 -2.394 -0.156 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.897 -3.078 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.281 -0.736 -0.681 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.492 -0.852 0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.538 -0.411 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.876 -2.454 -2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.118 -2.197 -2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.792 -3.825 -2.071 1.00 0.00 H new ATOM 143 N VAL A 12 -4.386 -5.524 0.793 1.00 0.00 N ATOM 144 CA VAL A 12 -3.218 -5.879 1.590 1.00 0.00 C ATOM 145 C VAL A 12 -1.928 -5.484 0.879 1.00 0.00 C ATOM 146 O VAL A 12 -1.841 -5.537 -0.348 1.00 0.00 O ATOM 147 CB VAL A 12 -3.183 -7.388 1.893 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.718 -8.183 0.711 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.770 -7.828 2.246 1.00 0.00 C ATOM 0 H VAL A 12 -4.415 -5.958 -0.129 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.296 -5.330 2.528 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.825 -7.583 2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.685 -9.247 0.944 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.747 -7.887 0.509 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.105 -7.985 -0.168 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.764 -8.897 2.457 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.104 -7.620 1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.428 -7.283 3.126 1.00 0.00 H new ATOM 159 N CYS A 13 -0.927 -5.089 1.658 1.00 0.00 N ATOM 160 CA CYS A 13 0.360 -4.685 1.105 1.00 0.00 C ATOM 161 C CYS A 13 1.156 -5.900 0.636 1.00 0.00 C ATOM 162 O CYS A 13 1.564 -6.736 1.442 1.00 0.00 O ATOM 163 CB CYS A 13 1.165 -3.906 2.147 1.00 0.00 C ATOM 164 SG CYS A 13 2.694 -3.159 1.498 1.00 0.00 S ATOM 0 H CYS A 13 -0.982 -5.040 2.675 1.00 0.00 H new ATOM 0 HA CYS A 13 0.172 -4.041 0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.536 -3.118 2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.421 -4.576 2.968 1.00 0.00 H new ATOM 0 HG CYS A 13 2.645 -1.869 1.650 1.00 0.00 H new ATOM 169 N ASN A 14 1.373 -5.990 -0.672 1.00 0.00 N ATOM 170 CA ASN A 14 2.120 -7.102 -1.248 1.00 0.00 C ATOM 171 C ASN A 14 3.593 -7.027 -0.860 1.00 0.00 C ATOM 172 O ASN A 14 4.380 -7.910 -1.201 1.00 0.00 O ATOM 173 CB ASN A 14 1.981 -7.101 -2.772 1.00 0.00 C ATOM 174 CG ASN A 14 0.791 -7.914 -3.245 1.00 0.00 C ATOM 175 OD1 ASN A 14 0.942 -9.043 -3.711 1.00 0.00 O ATOM 176 ND2 ASN A 14 -0.401 -7.340 -3.128 1.00 0.00 N ATOM 0 H ASN A 14 1.042 -5.306 -1.353 1.00 0.00 H new ATOM 0 HA ASN A 14 1.706 -8.029 -0.852 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.879 -6.074 -3.124 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.892 -7.502 -3.217 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.238 -7.837 -3.431 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.479 -6.402 -2.736 1.00 0.00 H new ATOM 183 N GLU A 15 3.958 -5.968 -0.145 1.00 0.00 N ATOM 184 CA GLU A 15 5.337 -5.778 0.289 1.00 0.00 C ATOM 185 C GLU A 15 5.568 -6.409 1.659 1.00 0.00 C ATOM 186 O GLU A 15 6.588 -7.059 1.892 1.00 0.00 O ATOM 187 CB GLU A 15 5.680 -4.288 0.338 1.00 0.00 C ATOM 188 CG GLU A 15 5.276 -3.529 -0.916 1.00 0.00 C ATOM 189 CD GLU A 15 6.372 -3.508 -1.963 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.194 -4.448 -1.980 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.408 -2.552 -2.766 1.00 0.00 O ATOM 0 H GLU A 15 3.318 -5.229 0.146 1.00 0.00 H new ATOM 0 HA GLU A 15 5.989 -6.270 -0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.187 -3.838 1.200 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.753 -4.176 0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.382 -3.986 -1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.015 -2.505 -0.648 1.00 0.00 H new ATOM 198 N CYS A 16 4.614 -6.213 2.563 1.00 0.00 N ATOM 199 CA CYS A 16 4.712 -6.761 3.910 1.00 0.00 C ATOM 200 C CYS A 16 3.585 -7.755 4.176 1.00 0.00 C ATOM 201 O CYS A 16 3.778 -8.760 4.858 1.00 0.00 O ATOM 202 CB CYS A 16 4.669 -5.635 4.945 1.00 0.00 C ATOM 203 SG CYS A 16 3.145 -4.638 4.897 1.00 0.00 S ATOM 0 H CYS A 16 3.764 -5.678 2.387 1.00 0.00 H new ATOM 0 HA CYS A 16 5.663 -7.286 3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.777 -6.066 5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.525 -4.979 4.788 1.00 0.00 H new ATOM 0 HG CYS A 16 3.063 -4.025 3.754 1.00 0.00 H new ATOM 208 N GLY A 17 2.406 -7.465 3.632 1.00 0.00 N ATOM 209 CA GLY A 17 1.266 -8.342 3.822 1.00 0.00 C ATOM 210 C GLY A 17 0.321 -7.840 4.896 1.00 0.00 C ATOM 211 O GLY A 17 -0.167 -8.617 5.717 1.00 0.00 O ATOM 0 H GLY A 17 2.221 -6.639 3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.724 -8.437 2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.618 -9.338 4.089 1.00 0.00 H new ATOM 215 N LYS A 18 0.063 -6.537 4.892 1.00 0.00 N ATOM 216 CA LYS A 18 -0.830 -5.931 5.873 1.00 0.00 C ATOM 217 C LYS A 18 -2.126 -5.467 5.217 1.00 0.00 C ATOM 218 O LYS A 18 -2.112 -4.638 4.306 1.00 0.00 O ATOM 219 CB LYS A 18 -0.141 -4.748 6.558 1.00 0.00 C ATOM 220 CG LYS A 18 -0.711 -4.421 7.927 1.00 0.00 C ATOM 221 CD LYS A 18 -0.042 -3.199 8.532 1.00 0.00 C ATOM 222 CE LYS A 18 -0.721 -2.774 9.825 1.00 0.00 C ATOM 223 NZ LYS A 18 -0.439 -3.722 10.938 1.00 0.00 N ATOM 0 H LYS A 18 0.460 -5.880 4.220 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.072 -6.686 6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.922 -4.967 6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.226 -3.869 5.919 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.784 -4.246 7.843 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.579 -5.275 8.591 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.008 -3.417 8.726 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.070 -2.376 7.818 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.381 -1.776 10.103 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.797 -2.711 9.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.920 -3.397 11.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.786 -4.669 10.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.586 -3.763 11.107 1.00 0.00 H new ATOM 237 N THR A 19 -3.247 -6.007 5.685 1.00 0.00 N ATOM 238 CA THR A 19 -4.552 -5.649 5.144 1.00 0.00 C ATOM 239 C THR A 19 -5.008 -4.289 5.662 1.00 0.00 C ATOM 240 O THR A 19 -4.648 -3.882 6.767 1.00 0.00 O ATOM 241 CB THR A 19 -5.617 -6.704 5.499 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.801 -6.755 6.918 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.210 -8.076 4.985 1.00 0.00 C ATOM 0 H THR A 19 -3.277 -6.694 6.438 1.00 0.00 H new ATOM 0 HA THR A 19 -4.443 -5.604 4.060 1.00 0.00 H new ATOM 0 HB THR A 19 -6.554 -6.418 5.022 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.481 -7.427 7.136 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.977 -8.805 5.247 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.099 -8.040 3.901 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.262 -8.368 5.438 1.00 0.00 H new ATOM 251 N PHE A 20 -5.802 -3.591 4.857 1.00 0.00 N ATOM 252 CA PHE A 20 -6.307 -2.276 5.235 1.00 0.00 C ATOM 253 C PHE A 20 -7.805 -2.171 4.966 1.00 0.00 C ATOM 254 O PHE A 20 -8.415 -3.091 4.419 1.00 0.00 O ATOM 255 CB PHE A 20 -5.562 -1.181 4.469 1.00 0.00 C ATOM 256 CG PHE A 20 -4.117 -1.054 4.859 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.197 -2.018 4.480 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.679 0.029 5.604 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.866 -1.904 4.836 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.350 0.148 5.963 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.442 -0.820 5.580 1.00 0.00 C ATOM 0 H PHE A 20 -6.110 -3.914 3.939 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.137 -2.142 6.303 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.625 -1.389 3.401 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.061 -0.227 4.638 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.523 -2.868 3.900 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.384 0.789 5.907 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.158 -2.662 4.533 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.021 0.998 6.543 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.403 -0.730 5.861 1.00 0.00 H new ATOM 271 N ARG A 21 -8.393 -1.044 5.354 1.00 0.00 N ATOM 272 CA ARG A 21 -9.820 -0.818 5.157 1.00 0.00 C ATOM 273 C ARG A 21 -10.086 -0.177 3.798 1.00 0.00 C ATOM 274 O ARG A 21 -10.804 -0.735 2.969 1.00 0.00 O ATOM 275 CB ARG A 21 -10.376 0.071 6.271 1.00 0.00 C ATOM 276 CG ARG A 21 -11.828 0.469 6.064 1.00 0.00 C ATOM 277 CD ARG A 21 -12.777 -0.542 6.688 1.00 0.00 C ATOM 278 NE ARG A 21 -12.716 -1.837 6.015 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.394 -2.123 4.909 1.00 0.00 C ATOM 280 NH1 ARG A 21 -14.179 -1.210 4.354 1.00 0.00 N ATOM 281 NH2 ARG A 21 -13.286 -3.324 4.356 1.00 0.00 N ATOM 0 H ARG A 21 -7.903 -0.273 5.807 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.323 -1.784 5.188 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.284 -0.453 7.223 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.768 0.973 6.343 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.003 1.452 6.501 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.035 0.553 4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.530 -0.669 7.742 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.796 -0.158 6.644 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.120 -2.561 6.416 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.263 -0.285 4.776 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.698 -1.432 3.505 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.682 -4.028 4.780 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.807 -3.543 3.507 1.00 0.00 H new ATOM 295 N GLN A 22 -9.503 0.997 3.579 1.00 0.00 N ATOM 296 CA GLN A 22 -9.679 1.714 2.322 1.00 0.00 C ATOM 297 C GLN A 22 -8.426 1.614 1.458 1.00 0.00 C ATOM 298 O GLN A 22 -7.412 1.058 1.880 1.00 0.00 O ATOM 299 CB GLN A 22 -10.013 3.182 2.590 1.00 0.00 C ATOM 300 CG GLN A 22 -9.018 3.875 3.507 1.00 0.00 C ATOM 301 CD GLN A 22 -9.250 5.370 3.597 1.00 0.00 C ATOM 302 OE1 GLN A 22 -8.427 6.166 3.144 1.00 0.00 O ATOM 303 NE2 GLN A 22 -10.375 5.760 4.184 1.00 0.00 N ATOM 0 H GLN A 22 -8.905 1.472 4.255 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.507 1.253 1.783 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.052 3.716 1.641 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.007 3.245 3.033 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.085 3.440 4.504 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.007 3.689 3.146 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.029 5.066 4.545 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.585 6.754 4.274 1.00 0.00 H new ATOM 312 N SER A 23 -8.503 2.156 0.247 1.00 0.00 N ATOM 313 CA SER A 23 -7.376 2.125 -0.678 1.00 0.00 C ATOM 314 C SER A 23 -6.295 3.112 -0.250 1.00 0.00 C ATOM 315 O SER A 23 -5.177 2.720 0.082 1.00 0.00 O ATOM 316 CB SER A 23 -7.845 2.448 -2.098 1.00 0.00 C ATOM 317 OG SER A 23 -8.939 1.628 -2.472 1.00 0.00 O ATOM 0 H SER A 23 -9.334 2.622 -0.117 1.00 0.00 H new ATOM 0 HA SER A 23 -6.953 1.121 -0.663 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.135 3.497 -2.159 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.022 2.304 -2.798 1.00 0.00 H new ATOM 0 HG SER A 23 -9.221 1.855 -3.383 1.00 0.00 H new ATOM 323 N SER A 24 -6.637 4.397 -0.262 1.00 0.00 N ATOM 324 CA SER A 24 -5.696 5.442 0.121 1.00 0.00 C ATOM 325 C SER A 24 -4.840 4.996 1.302 1.00 0.00 C ATOM 326 O SER A 24 -3.643 5.282 1.359 1.00 0.00 O ATOM 327 CB SER A 24 -6.445 6.728 0.476 1.00 0.00 C ATOM 328 OG SER A 24 -5.543 7.791 0.729 1.00 0.00 O ATOM 0 H SER A 24 -7.559 4.739 -0.533 1.00 0.00 H new ATOM 0 HA SER A 24 -5.040 5.635 -0.728 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.113 7.001 -0.341 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.068 6.559 1.354 1.00 0.00 H new ATOM 0 HG SER A 24 -6.047 8.601 0.952 1.00 0.00 H new ATOM 334 N CYS A 25 -5.461 4.295 2.244 1.00 0.00 N ATOM 335 CA CYS A 25 -4.758 3.810 3.426 1.00 0.00 C ATOM 336 C CYS A 25 -3.625 2.866 3.035 1.00 0.00 C ATOM 337 O CYS A 25 -2.456 3.132 3.314 1.00 0.00 O ATOM 338 CB CYS A 25 -5.730 3.097 4.367 1.00 0.00 C ATOM 339 SG CYS A 25 -6.573 4.197 5.528 1.00 0.00 S ATOM 0 H CYS A 25 -6.451 4.050 2.212 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.330 4.669 3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.478 2.573 3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.184 2.340 4.931 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.375 3.503 6.279 1.00 0.00 H new ATOM 345 N LEU A 26 -3.980 1.760 2.389 1.00 0.00 N ATOM 346 CA LEU A 26 -2.994 0.775 1.961 1.00 0.00 C ATOM 347 C LEU A 26 -1.943 1.412 1.058 1.00 0.00 C ATOM 348 O LEU A 26 -0.743 1.308 1.315 1.00 0.00 O ATOM 349 CB LEU A 26 -3.681 -0.378 1.227 1.00 0.00 C ATOM 350 CG LEU A 26 -2.764 -1.312 0.436 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.926 -2.162 1.379 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.580 -2.195 -0.498 1.00 0.00 C ATOM 0 H LEU A 26 -4.943 1.524 2.151 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.496 0.387 2.850 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.229 -0.973 1.958 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.417 0.042 0.542 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.090 -0.704 -0.167 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.280 -2.820 0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.314 -1.514 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.583 -2.762 2.009 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.911 -2.853 -1.053 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.278 -2.795 0.086 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.136 -1.570 -1.197 1.00 0.00 H new ATOM 364 N SER A 27 -2.401 2.075 0.001 1.00 0.00 N ATOM 365 CA SER A 27 -1.501 2.729 -0.941 1.00 0.00 C ATOM 366 C SER A 27 -0.580 3.709 -0.221 1.00 0.00 C ATOM 367 O SER A 27 0.644 3.617 -0.320 1.00 0.00 O ATOM 368 CB SER A 27 -2.301 3.462 -2.020 1.00 0.00 C ATOM 369 OG SER A 27 -3.129 4.461 -1.450 1.00 0.00 O ATOM 0 H SER A 27 -3.391 2.173 -0.224 1.00 0.00 H new ATOM 0 HA SER A 27 -0.888 1.961 -1.413 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.618 3.917 -2.738 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.913 2.748 -2.571 1.00 0.00 H new ATOM 0 HG SER A 27 -3.629 4.916 -2.160 1.00 0.00 H new ATOM 375 N LYS A 28 -1.177 4.649 0.504 1.00 0.00 N ATOM 376 CA LYS A 28 -0.413 5.647 1.242 1.00 0.00 C ATOM 377 C LYS A 28 0.594 4.981 2.174 1.00 0.00 C ATOM 378 O LYS A 28 1.509 5.631 2.683 1.00 0.00 O ATOM 379 CB LYS A 28 -1.354 6.545 2.049 1.00 0.00 C ATOM 380 CG LYS A 28 -0.668 7.760 2.651 1.00 0.00 C ATOM 381 CD LYS A 28 -1.342 8.198 3.940 1.00 0.00 C ATOM 382 CE LYS A 28 -0.733 7.507 5.150 1.00 0.00 C ATOM 383 NZ LYS A 28 -1.688 7.445 6.292 1.00 0.00 N ATOM 0 H LYS A 28 -2.189 4.740 0.596 1.00 0.00 H new ATOM 0 HA LYS A 28 0.133 6.257 0.522 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.166 6.879 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.804 5.959 2.850 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.379 7.528 2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.684 8.581 1.934 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.249 9.278 4.052 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.407 7.973 3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.428 6.497 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.167 8.039 5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.236 6.967 7.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.960 8.410 6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.536 6.915 6.007 1.00 0.00 H new ATOM 397 N HIS A 29 0.422 3.681 2.393 1.00 0.00 N ATOM 398 CA HIS A 29 1.318 2.927 3.262 1.00 0.00 C ATOM 399 C HIS A 29 2.405 2.230 2.449 1.00 0.00 C ATOM 400 O HIS A 29 3.553 2.139 2.882 1.00 0.00 O ATOM 401 CB HIS A 29 0.530 1.896 4.071 1.00 0.00 C ATOM 402 CG HIS A 29 1.322 0.672 4.414 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.937 0.491 5.635 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.595 -0.438 3.689 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.557 -0.675 5.645 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.364 -1.259 4.476 1.00 0.00 N ATOM 0 H HIS A 29 -0.330 3.128 1.981 1.00 0.00 H new ATOM 0 HA HIS A 29 1.795 3.628 3.947 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.178 2.361 4.992 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.353 1.600 3.505 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.269 -0.640 2.680 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.125 -1.082 6.469 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.727 -2.172 4.202 1.00 0.00 H new ATOM 414 N GLN A 30 2.033 1.741 1.270 1.00 0.00 N ATOM 415 CA GLN A 30 2.977 1.052 0.399 1.00 0.00 C ATOM 416 C GLN A 30 4.172 1.943 0.077 1.00 0.00 C ATOM 417 O GLN A 30 5.297 1.463 -0.062 1.00 0.00 O ATOM 418 CB GLN A 30 2.286 0.619 -0.895 1.00 0.00 C ATOM 419 CG GLN A 30 1.155 -0.374 -0.678 1.00 0.00 C ATOM 420 CD GLN A 30 0.838 -1.179 -1.923 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.514 -0.620 -2.971 1.00 0.00 O ATOM 422 NE2 GLN A 30 0.930 -2.499 -1.814 1.00 0.00 N ATOM 0 H GLN A 30 1.086 1.809 0.897 1.00 0.00 H new ATOM 0 HA GLN A 30 3.338 0.168 0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.892 1.501 -1.399 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.026 0.175 -1.561 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.424 -1.054 0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.261 0.163 -0.360 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.202 -2.920 -0.926 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.728 -3.092 -2.619 1.00 0.00 H new ATOM 431 N ARG A 31 3.920 3.243 -0.041 1.00 0.00 N ATOM 432 CA ARG A 31 4.975 4.201 -0.348 1.00 0.00 C ATOM 433 C ARG A 31 6.172 4.007 0.578 1.00 0.00 C ATOM 434 O ARG A 31 7.292 4.401 0.251 1.00 0.00 O ATOM 435 CB ARG A 31 4.446 5.631 -0.224 1.00 0.00 C ATOM 436 CG ARG A 31 3.663 5.882 1.054 1.00 0.00 C ATOM 437 CD ARG A 31 3.792 7.326 1.512 1.00 0.00 C ATOM 438 NE ARG A 31 3.532 7.473 2.942 1.00 0.00 N ATOM 439 CZ ARG A 31 3.909 8.530 3.653 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.558 9.528 3.070 1.00 0.00 N ATOM 441 NH2 ARG A 31 3.636 8.590 4.950 1.00 0.00 N ATOM 0 H ARG A 31 2.994 3.657 0.071 1.00 0.00 H new ATOM 0 HA ARG A 31 5.300 4.029 -1.374 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.285 6.325 -0.268 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.807 5.849 -1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.612 5.643 0.891 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.023 5.217 1.839 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.795 7.689 1.287 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.094 7.948 0.951 1.00 0.00 H new ATOM 0 HE ARG A 31 3.034 6.723 3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.769 9.486 2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.846 10.338 3.618 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.136 7.824 5.402 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.926 9.402 5.495 1.00 0.00 H new ATOM 455 N ILE A 32 5.927 3.400 1.734 1.00 0.00 N ATOM 456 CA ILE A 32 6.984 3.154 2.706 1.00 0.00 C ATOM 457 C ILE A 32 7.998 2.147 2.173 1.00 0.00 C ATOM 458 O ILE A 32 9.193 2.245 2.454 1.00 0.00 O ATOM 459 CB ILE A 32 6.413 2.634 4.039 1.00 0.00 C ATOM 460 CG1 ILE A 32 6.089 1.142 3.933 1.00 0.00 C ATOM 461 CG2 ILE A 32 5.173 3.425 4.429 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.595 0.538 5.228 1.00 0.00 C ATOM 0 H ILE A 32 5.005 3.070 2.020 1.00 0.00 H new ATOM 0 HA ILE A 32 7.481 4.108 2.880 1.00 0.00 H new ATOM 0 HB ILE A 32 7.165 2.769 4.816 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.333 0.997 3.162 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.982 0.607 3.609 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.781 3.046 5.373 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.433 4.478 4.541 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.415 3.319 3.653 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.385 -0.521 5.079 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.359 0.652 5.997 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.684 1.047 5.543 1.00 0.00 H new ATOM 474 N HIS A 33 7.514 1.180 1.400 1.00 0.00 N ATOM 475 CA HIS A 33 8.378 0.156 0.825 1.00 0.00 C ATOM 476 C HIS A 33 8.953 0.618 -0.511 1.00 0.00 C ATOM 477 O HIS A 33 10.169 0.637 -0.701 1.00 0.00 O ATOM 478 CB HIS A 33 7.603 -1.148 0.636 1.00 0.00 C ATOM 479 CG HIS A 33 6.880 -1.599 1.868 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.528 -2.074 2.989 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.558 -1.644 2.152 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.634 -2.393 3.908 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.431 -2.141 3.425 1.00 0.00 N ATOM 0 H HIS A 33 6.528 1.084 1.158 1.00 0.00 H new ATOM 0 HA HIS A 33 9.203 -0.018 1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.882 -1.019 -0.172 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.295 -1.930 0.324 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.539 -2.165 3.092 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.752 -1.344 1.498 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.850 -2.792 4.888 1.00 0.00 H new