USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 171:sc= -1.44 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.851 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.69 K(o=-4,f=-8.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc=-0.00903 (180deg=-0.141) USER MOD Single : A 23 ASN : amide:sc= -5.29! C(o=-5.3!,f=-5.1!) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.32 USER MOD Single : A 25 LYS NZ :NH3+ -131:sc= -0.207 (180deg=-2.67!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.109 USER MOD Single : A 27 ASN : amide:sc= -0.277 K(o=-0.28,f=-1.5) USER MOD Single : A 32 GLN : amide:sc= -1.46 K(o=-1.5,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -4.991 -10.736 0.228 1.00 0.00 N ATOM 103 CA LYS A 11 -5.561 -9.407 0.043 1.00 0.00 C ATOM 104 C LYS A 11 -5.301 -8.895 -1.370 1.00 0.00 C ATOM 105 O LYS A 11 -4.380 -9.338 -2.057 1.00 0.00 O ATOM 106 CB LYS A 11 -4.974 -8.432 1.066 1.00 0.00 C ATOM 107 CG LYS A 11 -5.774 -8.348 2.355 1.00 0.00 C ATOM 108 CD LYS A 11 -5.476 -9.520 3.274 1.00 0.00 C ATOM 109 CE LYS A 11 -6.437 -10.675 3.033 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.295 -11.739 4.066 1.00 0.00 N ATOM 0 HA LYS A 11 -6.638 -9.477 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.954 -8.735 1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.917 -7.440 0.618 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.542 -7.414 2.868 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.839 -8.328 2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.452 -9.858 3.114 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.547 -9.197 4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.461 -10.302 3.034 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.254 -11.100 2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.966 -12.508 3.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.325 -12.113 4.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.495 -11.340 5.005 1.00 0.00 H new ATOM 124 N PRO A 12 -6.129 -7.938 -1.815 1.00 0.00 N ATOM 125 CA PRO A 12 -6.006 -7.344 -3.150 1.00 0.00 C ATOM 126 C PRO A 12 -4.765 -6.468 -3.283 1.00 0.00 C ATOM 127 O PRO A 12 -4.265 -6.247 -4.386 1.00 0.00 O ATOM 128 CB PRO A 12 -7.275 -6.496 -3.278 1.00 0.00 C ATOM 129 CG PRO A 12 -7.658 -6.174 -1.875 1.00 0.00 C ATOM 130 CD PRO A 12 -7.247 -7.362 -1.050 1.00 0.00 C ATOM 0 HA PRO A 12 -5.903 -8.103 -3.926 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.089 -5.590 -3.856 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.067 -7.043 -3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.157 -5.269 -1.532 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.730 -5.995 -1.794 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.938 -7.067 -0.047 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.064 -8.074 -0.935 1.00 0.00 H new ATOM 138 N PHE A 13 -4.271 -5.973 -2.153 1.00 0.00 N ATOM 139 CA PHE A 13 -3.088 -5.121 -2.143 1.00 0.00 C ATOM 140 C PHE A 13 -2.116 -5.553 -1.050 1.00 0.00 C ATOM 141 O PHE A 13 -2.515 -5.799 0.088 1.00 0.00 O ATOM 142 CB PHE A 13 -3.488 -3.659 -1.938 1.00 0.00 C ATOM 143 CG PHE A 13 -4.563 -3.194 -2.878 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.244 -2.758 -4.154 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.892 -3.192 -2.486 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.231 -2.329 -5.022 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.883 -2.765 -3.350 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.552 -2.332 -4.619 1.00 0.00 C ATOM 0 H PHE A 13 -4.672 -6.148 -1.232 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.590 -5.222 -3.107 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.831 -3.525 -0.912 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.608 -3.029 -2.065 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.213 -2.753 -4.474 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.157 -3.528 -1.494 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.969 -1.992 -6.014 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.915 -2.770 -3.033 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.325 -1.996 -5.295 1.00 0.00 H new ATOM 158 N GLU A 14 -0.837 -5.642 -1.404 1.00 0.00 N ATOM 159 CA GLU A 14 0.192 -6.045 -0.452 1.00 0.00 C ATOM 160 C GLU A 14 1.427 -5.158 -0.578 1.00 0.00 C ATOM 161 O GLU A 14 1.807 -4.756 -1.678 1.00 0.00 O ATOM 162 CB GLU A 14 0.578 -7.509 -0.675 1.00 0.00 C ATOM 163 CG GLU A 14 1.451 -8.083 0.428 1.00 0.00 C ATOM 164 CD GLU A 14 1.407 -9.598 0.479 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.314 -10.167 0.280 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.467 -10.213 0.719 1.00 0.00 O ATOM 0 H GLU A 14 -0.489 -5.441 -2.342 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.214 -5.932 0.553 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.330 -8.107 -0.757 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.104 -7.597 -1.626 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.481 -7.758 0.277 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.127 -7.681 1.388 1.00 0.00 H new ATOM 173 N CYS A 15 2.049 -4.855 0.556 1.00 0.00 N ATOM 174 CA CYS A 15 3.240 -4.015 0.576 1.00 0.00 C ATOM 175 C CYS A 15 4.404 -4.705 -0.130 1.00 0.00 C ATOM 176 O CYS A 15 4.330 -5.889 -0.458 1.00 0.00 O ATOM 177 CB CYS A 15 3.629 -3.679 2.017 1.00 0.00 C ATOM 178 SG CYS A 15 4.507 -2.093 2.199 1.00 0.00 S ATOM 0 H CYS A 15 1.747 -5.179 1.475 1.00 0.00 H new ATOM 0 HA CYS A 15 3.012 -3.091 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.728 -3.656 2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.259 -4.478 2.408 1.00 0.00 H new ATOM 0 HG CYS A 15 4.623 -1.804 3.461 1.00 0.00 H new ATOM 183 N SER A 16 5.477 -3.956 -0.359 1.00 0.00 N ATOM 184 CA SER A 16 6.656 -4.493 -1.028 1.00 0.00 C ATOM 185 C SER A 16 7.827 -4.608 -0.057 1.00 0.00 C ATOM 186 O SER A 16 8.680 -5.483 -0.198 1.00 0.00 O ATOM 187 CB SER A 16 7.045 -3.606 -2.212 1.00 0.00 C ATOM 188 OG SER A 16 8.272 -4.027 -2.784 1.00 0.00 O ATOM 0 H SER A 16 5.555 -2.975 -0.091 1.00 0.00 H new ATOM 0 HA SER A 16 6.412 -5.490 -1.395 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.259 -3.636 -2.967 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.130 -2.571 -1.882 1.00 0.00 H new ATOM 0 HG SER A 16 8.497 -3.445 -3.540 1.00 0.00 H new ATOM 194 N GLU A 17 7.861 -3.715 0.928 1.00 0.00 N ATOM 195 CA GLU A 17 8.927 -3.715 1.922 1.00 0.00 C ATOM 196 C GLU A 17 8.684 -4.786 2.981 1.00 0.00 C ATOM 197 O GLU A 17 9.438 -5.754 3.087 1.00 0.00 O ATOM 198 CB GLU A 17 9.036 -2.341 2.586 1.00 0.00 C ATOM 199 CG GLU A 17 9.920 -1.366 1.826 1.00 0.00 C ATOM 200 CD GLU A 17 11.293 -1.936 1.526 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.429 -2.653 0.513 1.00 0.00 O ATOM 202 OE2 GLU A 17 12.231 -1.665 2.305 1.00 0.00 O ATOM 0 H GLU A 17 7.163 -2.983 1.058 1.00 0.00 H new ATOM 0 HA GLU A 17 9.864 -3.939 1.412 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.038 -1.914 2.683 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.430 -2.465 3.595 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.432 -1.092 0.891 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.030 -0.451 2.408 1.00 0.00 H new ATOM 209 N CYS A 18 7.625 -4.606 3.764 1.00 0.00 N ATOM 210 CA CYS A 18 7.281 -5.554 4.816 1.00 0.00 C ATOM 211 C CYS A 18 6.337 -6.631 4.290 1.00 0.00 C ATOM 212 O CYS A 18 6.206 -7.700 4.886 1.00 0.00 O ATOM 213 CB CYS A 18 6.635 -4.826 5.997 1.00 0.00 C ATOM 214 SG CYS A 18 5.039 -4.042 5.603 1.00 0.00 S ATOM 0 H CYS A 18 6.990 -3.811 3.689 1.00 0.00 H new ATOM 0 HA CYS A 18 8.200 -6.034 5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.488 -5.536 6.811 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.323 -4.063 6.360 1.00 0.00 H new ATOM 0 HG CYS A 18 4.571 -3.454 6.664 1.00 0.00 H new ATOM 219 N GLN A 19 5.682 -6.341 3.171 1.00 0.00 N ATOM 220 CA GLN A 19 4.750 -7.284 2.565 1.00 0.00 C ATOM 221 C GLN A 19 3.514 -7.465 3.440 1.00 0.00 C ATOM 222 O GLN A 19 3.075 -8.589 3.689 1.00 0.00 O ATOM 223 CB GLN A 19 5.432 -8.634 2.340 1.00 0.00 C ATOM 224 CG GLN A 19 6.775 -8.527 1.636 1.00 0.00 C ATOM 225 CD GLN A 19 7.092 -9.747 0.793 1.00 0.00 C ATOM 226 OE1 GLN A 19 7.534 -10.775 1.309 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.866 -9.641 -0.511 1.00 0.00 N ATOM 0 H GLN A 19 5.779 -5.460 2.666 1.00 0.00 H new ATOM 0 HA GLN A 19 4.436 -6.879 1.603 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.574 -9.125 3.303 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.772 -9.271 1.751 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.778 -7.641 1.001 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.560 -8.390 2.379 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.499 -8.771 -0.896 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.059 -10.430 -1.128 1.00 0.00 H new ATOM 236 N LYS A 20 2.955 -6.353 3.904 1.00 0.00 N ATOM 237 CA LYS A 20 1.769 -6.387 4.751 1.00 0.00 C ATOM 238 C LYS A 20 0.502 -6.490 3.908 1.00 0.00 C ATOM 239 O LYS A 20 0.485 -6.089 2.744 1.00 0.00 O ATOM 240 CB LYS A 20 1.708 -5.137 5.631 1.00 0.00 C ATOM 241 CG LYS A 20 0.670 -5.220 6.736 1.00 0.00 C ATOM 242 CD LYS A 20 0.833 -4.092 7.741 1.00 0.00 C ATOM 243 CE LYS A 20 2.037 -4.319 8.642 1.00 0.00 C ATOM 244 NZ LYS A 20 1.806 -5.430 9.607 1.00 0.00 N ATOM 0 H LYS A 20 3.305 -5.415 3.707 1.00 0.00 H new ATOM 0 HA LYS A 20 1.834 -7.269 5.388 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.688 -4.969 6.077 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.491 -4.272 5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.329 -5.180 6.302 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.757 -6.179 7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.946 -3.146 7.212 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.068 -4.012 8.349 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.911 -4.545 8.031 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.259 -3.403 9.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.524 -5.392 10.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.860 -5.333 10.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.872 -6.341 9.110 1.00 0.00 H new ATOM 258 N ALA A 21 -0.558 -7.028 4.503 1.00 0.00 N ATOM 259 CA ALA A 21 -1.830 -7.180 3.808 1.00 0.00 C ATOM 260 C ALA A 21 -2.722 -5.963 4.024 1.00 0.00 C ATOM 261 O ALA A 21 -2.826 -5.447 5.137 1.00 0.00 O ATOM 262 CB ALA A 21 -2.537 -8.445 4.271 1.00 0.00 C ATOM 0 H ALA A 21 -0.561 -7.366 5.465 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.625 -7.262 2.741 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.486 -8.545 3.744 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.910 -9.311 4.058 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.723 -8.386 5.343 1.00 0.00 H new ATOM 268 N PHE A 22 -3.365 -5.508 2.954 1.00 0.00 N ATOM 269 CA PHE A 22 -4.248 -4.350 3.026 1.00 0.00 C ATOM 270 C PHE A 22 -5.561 -4.621 2.298 1.00 0.00 C ATOM 271 O PHE A 22 -5.689 -5.605 1.572 1.00 0.00 O ATOM 272 CB PHE A 22 -3.563 -3.121 2.426 1.00 0.00 C ATOM 273 CG PHE A 22 -2.595 -2.457 3.363 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.271 -2.862 3.414 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.008 -1.427 4.192 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.378 -2.253 4.276 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.120 -0.813 5.055 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.803 -1.227 5.096 1.00 0.00 C ATOM 0 H PHE A 22 -3.291 -5.924 2.026 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.468 -4.158 4.076 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.035 -3.416 1.519 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.324 -2.399 2.131 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.933 -3.663 2.773 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.037 -1.100 4.164 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.651 -2.580 4.308 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.455 -0.011 5.696 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.107 -0.749 5.769 1.00 0.00 H new ATOM 288 N ASN A 23 -6.535 -3.738 2.499 1.00 0.00 N ATOM 289 CA ASN A 23 -7.839 -3.882 1.863 1.00 0.00 C ATOM 290 C ASN A 23 -8.002 -2.880 0.724 1.00 0.00 C ATOM 291 O ASN A 23 -8.467 -3.228 -0.363 1.00 0.00 O ATOM 292 CB ASN A 23 -8.956 -3.688 2.891 1.00 0.00 C ATOM 293 CG ASN A 23 -9.112 -2.238 3.308 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.234 -1.669 3.957 1.00 0.00 O ATOM 295 ND2 ASN A 23 -10.234 -1.633 2.936 1.00 0.00 N ATOM 0 H ASN A 23 -6.445 -2.916 3.097 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.905 -4.889 1.451 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.897 -4.046 2.473 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.746 -4.296 3.771 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.395 -0.658 3.188 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.935 -2.144 2.399 1.00 0.00 H new ATOM 302 N THR A 24 -7.616 -1.634 0.979 1.00 0.00 N ATOM 303 CA THR A 24 -7.719 -0.582 -0.024 1.00 0.00 C ATOM 304 C THR A 24 -6.340 -0.122 -0.482 1.00 0.00 C ATOM 305 O THR A 24 -5.384 -0.120 0.294 1.00 0.00 O ATOM 306 CB THR A 24 -8.500 0.632 0.514 1.00 0.00 C ATOM 307 OG1 THR A 24 -7.983 1.020 1.792 1.00 0.00 O ATOM 308 CG2 THR A 24 -9.982 0.311 0.636 1.00 0.00 C ATOM 0 H THR A 24 -7.229 -1.329 1.872 1.00 0.00 H new ATOM 0 HA THR A 24 -8.258 -1.005 -0.872 1.00 0.00 H new ATOM 0 HB THR A 24 -8.380 1.455 -0.191 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.484 1.793 2.126 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.513 1.183 1.018 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.379 0.045 -0.344 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.118 -0.525 1.322 1.00 0.00 H new ATOM 316 N LYS A 25 -6.242 0.269 -1.748 1.00 0.00 N ATOM 317 CA LYS A 25 -4.980 0.734 -2.311 1.00 0.00 C ATOM 318 C LYS A 25 -4.526 2.025 -1.637 1.00 0.00 C ATOM 319 O LYS A 25 -3.432 2.092 -1.077 1.00 0.00 O ATOM 320 CB LYS A 25 -5.121 0.956 -3.819 1.00 0.00 C ATOM 321 CG LYS A 25 -3.792 0.998 -4.554 1.00 0.00 C ATOM 322 CD LYS A 25 -3.989 0.999 -6.061 1.00 0.00 C ATOM 323 CE LYS A 25 -4.583 2.313 -6.544 1.00 0.00 C ATOM 324 NZ LYS A 25 -3.528 3.316 -6.860 1.00 0.00 N ATOM 0 H LYS A 25 -7.023 0.273 -2.404 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.227 -0.033 -2.132 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.734 0.159 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.652 1.892 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.239 1.889 -4.258 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.188 0.138 -4.265 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.032 0.828 -6.554 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.645 0.176 -6.344 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.190 2.133 -7.431 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.248 2.714 -5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.760 4.220 -6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.610 2.976 -6.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.477 3.453 -7.890 1.00 0.00 H new ATOM 338 N SER A 26 -5.374 3.047 -1.693 1.00 0.00 N ATOM 339 CA SER A 26 -5.058 4.336 -1.089 1.00 0.00 C ATOM 340 C SER A 26 -4.384 4.151 0.267 1.00 0.00 C ATOM 341 O SER A 26 -3.394 4.812 0.575 1.00 0.00 O ATOM 342 CB SER A 26 -6.329 5.173 -0.929 1.00 0.00 C ATOM 343 OG SER A 26 -7.147 4.665 0.111 1.00 0.00 O ATOM 0 H SER A 26 -6.285 3.007 -2.150 1.00 0.00 H new ATOM 0 HA SER A 26 -4.367 4.859 -1.750 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.062 6.208 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.886 5.176 -1.866 1.00 0.00 H new ATOM 0 HG SER A 26 -7.952 5.218 0.194 1.00 0.00 H new ATOM 349 N ASN A 27 -4.929 3.245 1.072 1.00 0.00 N ATOM 350 CA ASN A 27 -4.381 2.971 2.396 1.00 0.00 C ATOM 351 C ASN A 27 -2.968 2.404 2.294 1.00 0.00 C ATOM 352 O ASN A 27 -2.076 2.792 3.049 1.00 0.00 O ATOM 353 CB ASN A 27 -5.282 1.993 3.152 1.00 0.00 C ATOM 354 CG ASN A 27 -6.505 2.669 3.740 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.754 3.850 3.495 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.277 1.922 4.520 1.00 0.00 N ATOM 0 H ASN A 27 -5.749 2.688 0.831 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.337 3.912 2.945 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.599 1.199 2.476 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.711 1.522 3.952 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.114 2.323 4.943 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.033 0.947 4.696 1.00 0.00 H new ATOM 363 N LEU A 28 -2.773 1.485 1.355 1.00 0.00 N ATOM 364 CA LEU A 28 -1.468 0.864 1.153 1.00 0.00 C ATOM 365 C LEU A 28 -0.429 1.902 0.743 1.00 0.00 C ATOM 366 O LEU A 28 0.616 2.034 1.381 1.00 0.00 O ATOM 367 CB LEU A 28 -1.562 -0.229 0.087 1.00 0.00 C ATOM 368 CG LEU A 28 -0.237 -0.850 -0.357 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.447 -1.541 0.813 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.462 -1.829 -1.500 1.00 0.00 C ATOM 0 H LEU A 28 -3.501 1.153 0.722 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.155 0.417 2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.204 -1.024 0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.056 0.189 -0.790 1.00 0.00 H new ATOM 0 HG LEU A 28 0.415 -0.052 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.388 -1.977 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.644 -0.814 1.601 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.200 -2.328 1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.492 -2.261 -1.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.132 -2.624 -1.172 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.907 -1.305 -2.346 1.00 0.00 H new ATOM 382 N ILE A 29 -0.723 2.637 -0.324 1.00 0.00 N ATOM 383 CA ILE A 29 0.185 3.666 -0.816 1.00 0.00 C ATOM 384 C ILE A 29 0.761 4.486 0.333 1.00 0.00 C ATOM 385 O ILE A 29 1.975 4.660 0.438 1.00 0.00 O ATOM 386 CB ILE A 29 -0.520 4.613 -1.805 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.066 3.825 -2.998 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.437 5.698 -2.274 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.155 4.553 -3.755 1.00 0.00 C ATOM 0 H ILE A 29 -1.583 2.539 -0.864 1.00 0.00 H new ATOM 0 HA ILE A 29 0.995 3.151 -1.333 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.357 5.090 -1.294 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.247 3.602 -3.681 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.456 2.870 -2.645 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.076 6.359 -2.972 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.782 6.274 -1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.292 5.239 -2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.495 3.936 -4.587 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.992 4.753 -3.086 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.764 5.495 -4.138 1.00 0.00 H new ATOM 401 N VAL A 30 -0.119 4.987 1.194 1.00 0.00 N ATOM 402 CA VAL A 30 0.302 5.787 2.338 1.00 0.00 C ATOM 403 C VAL A 30 1.235 4.997 3.249 1.00 0.00 C ATOM 404 O VAL A 30 2.154 5.554 3.849 1.00 0.00 O ATOM 405 CB VAL A 30 -0.908 6.273 3.159 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.448 7.096 4.353 1.00 0.00 C ATOM 407 CG2 VAL A 30 -1.858 7.075 2.283 1.00 0.00 C ATOM 0 H VAL A 30 -1.128 4.853 1.121 1.00 0.00 H new ATOM 0 HA VAL A 30 0.834 6.651 1.940 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.444 5.401 3.534 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.316 7.430 4.921 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.190 6.485 4.992 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.113 7.963 4.003 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.707 7.410 2.879 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.335 7.941 1.877 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.214 6.449 1.465 1.00 0.00 H new ATOM 417 N HIS A 31 0.994 3.693 3.346 1.00 0.00 N ATOM 418 CA HIS A 31 1.813 2.824 4.183 1.00 0.00 C ATOM 419 C HIS A 31 3.104 2.439 3.465 1.00 0.00 C ATOM 420 O HIS A 31 4.096 2.085 4.102 1.00 0.00 O ATOM 421 CB HIS A 31 1.034 1.565 4.565 1.00 0.00 C ATOM 422 CG HIS A 31 1.902 0.451 5.062 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.400 0.401 6.347 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.360 -0.660 4.440 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.127 -0.692 6.493 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.119 -1.354 5.351 1.00 0.00 N ATOM 0 H HIS A 31 0.238 3.215 2.855 1.00 0.00 H new ATOM 0 HA HIS A 31 2.070 3.371 5.090 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.306 1.818 5.335 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.473 1.218 3.697 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.165 -0.948 3.417 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.641 -0.993 7.394 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.598 -2.237 5.174 1.00 0.00 H new ATOM 434 N GLN A 32 3.082 2.511 2.138 1.00 0.00 N ATOM 435 CA GLN A 32 4.250 2.169 1.336 1.00 0.00 C ATOM 436 C GLN A 32 5.207 3.352 1.235 1.00 0.00 C ATOM 437 O GLN A 32 6.423 3.175 1.167 1.00 0.00 O ATOM 438 CB GLN A 32 3.821 1.723 -0.063 1.00 0.00 C ATOM 439 CG GLN A 32 3.074 0.399 -0.078 1.00 0.00 C ATOM 440 CD GLN A 32 3.056 -0.246 -1.449 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.871 -1.120 -1.748 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.125 0.182 -2.293 1.00 0.00 N ATOM 0 H GLN A 32 2.269 2.803 1.596 1.00 0.00 H new ATOM 0 HA GLN A 32 4.769 1.347 1.828 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.187 2.493 -0.502 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.705 1.639 -0.695 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.538 -0.283 0.634 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.049 0.561 0.257 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.470 0.908 -2.004 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.065 -0.215 -3.231 1.00 0.00 H new