USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 ASN : amide:sc= -0.133 X(o=-0.13,f=0.00018) USER MOD Set 1.2: A 19 ASN : amide:sc= 0 X(o=-0.13,f=0.00018) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 1.04 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 65:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 80 N ASN A 6 -12.192 -0.021 -1.056 1.00 0.00 N ATOM 81 CA ASN A 6 -11.045 0.611 -1.784 1.00 0.00 C ATOM 82 C ASN A 6 -9.879 0.884 -0.825 1.00 0.00 C ATOM 83 O ASN A 6 -8.732 0.840 -1.221 1.00 0.00 O ATOM 84 CB ASN A 6 -11.593 1.926 -2.347 1.00 0.00 C ATOM 85 CG ASN A 6 -11.767 1.793 -3.860 1.00 0.00 C ATOM 86 OD1 ASN A 6 -12.756 1.262 -4.323 1.00 0.00 O ATOM 87 ND2 ASN A 6 -10.840 2.252 -4.655 1.00 0.00 N ATOM 0 HA ASN A 6 -10.661 -0.039 -2.570 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -12.548 2.166 -1.879 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -10.911 2.745 -2.118 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.946 2.165 -5.666 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.009 2.698 -4.266 1.00 0.00 H new ATOM 94 N SER A 7 -10.161 1.159 0.430 1.00 0.00 N ATOM 95 CA SER A 7 -9.058 1.423 1.412 1.00 0.00 C ATOM 96 C SER A 7 -8.062 0.256 1.400 1.00 0.00 C ATOM 97 O SER A 7 -6.864 0.452 1.332 1.00 0.00 O ATOM 98 CB SER A 7 -9.749 1.534 2.774 1.00 0.00 C ATOM 99 OG SER A 7 -8.851 2.111 3.715 1.00 0.00 O ATOM 0 H SER A 7 -11.104 1.212 0.815 1.00 0.00 H new ATOM 0 HA SER A 7 -8.496 2.326 1.175 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.647 2.146 2.690 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.066 0.548 3.115 1.00 0.00 H new ATOM 0 HG SER A 7 -9.293 2.184 4.587 1.00 0.00 H new ATOM 105 N TYR A 8 -8.558 -0.959 1.443 1.00 0.00 N ATOM 106 CA TYR A 8 -7.654 -2.147 1.411 1.00 0.00 C ATOM 107 C TYR A 8 -7.050 -2.296 0.008 1.00 0.00 C ATOM 108 O TYR A 8 -5.885 -2.608 -0.141 1.00 0.00 O ATOM 109 CB TYR A 8 -8.554 -3.345 1.749 1.00 0.00 C ATOM 110 CG TYR A 8 -7.867 -4.631 1.351 1.00 0.00 C ATOM 111 CD1 TYR A 8 -6.730 -5.062 2.044 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.365 -5.389 0.285 1.00 0.00 C ATOM 113 CE1 TYR A 8 -6.091 -6.249 1.670 1.00 0.00 C ATOM 114 CE2 TYR A 8 -7.728 -6.577 -0.088 1.00 0.00 C ATOM 115 CZ TYR A 8 -6.590 -7.006 0.605 1.00 0.00 C ATOM 116 OH TYR A 8 -5.959 -8.176 0.237 1.00 0.00 O ATOM 0 H TYR A 8 -9.553 -1.176 1.499 1.00 0.00 H new ATOM 0 HA TYR A 8 -6.823 -2.062 2.112 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.775 -3.356 2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -9.507 -3.254 1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.346 -4.478 2.867 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.242 -5.056 -0.250 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.213 -6.581 2.204 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.114 -7.162 -0.910 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.434 -8.580 -0.519 1.00 0.00 H new ATOM 126 N LEU A 9 -7.837 -2.068 -1.017 1.00 0.00 N ATOM 127 CA LEU A 9 -7.313 -2.186 -2.413 1.00 0.00 C ATOM 128 C LEU A 9 -6.187 -1.171 -2.633 1.00 0.00 C ATOM 129 O LEU A 9 -5.120 -1.511 -3.111 1.00 0.00 O ATOM 130 CB LEU A 9 -8.512 -1.880 -3.321 1.00 0.00 C ATOM 131 CG LEU A 9 -9.132 -3.188 -3.829 1.00 0.00 C ATOM 132 CD1 LEU A 9 -8.104 -3.963 -4.657 1.00 0.00 C ATOM 133 CD2 LEU A 9 -9.577 -4.045 -2.641 1.00 0.00 C ATOM 0 H LEU A 9 -8.820 -1.805 -0.946 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.897 -3.172 -2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.257 -1.304 -2.772 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.193 -1.267 -4.164 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.995 -2.953 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.550 -4.891 -5.015 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.792 -3.358 -5.508 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.237 -4.193 -4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.017 -4.973 -3.006 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.715 -4.274 -2.014 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -10.317 -3.499 -2.055 1.00 0.00 H new ATOM 145 N TRP A 10 -6.410 0.068 -2.268 1.00 0.00 N ATOM 146 CA TRP A 10 -5.348 1.104 -2.432 1.00 0.00 C ATOM 147 C TRP A 10 -4.166 0.778 -1.507 1.00 0.00 C ATOM 148 O TRP A 10 -3.017 0.930 -1.881 1.00 0.00 O ATOM 149 CB TRP A 10 -6.013 2.431 -2.036 1.00 0.00 C ATOM 150 CG TRP A 10 -4.969 3.423 -1.626 1.00 0.00 C ATOM 151 CD1 TRP A 10 -4.135 4.070 -2.473 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.628 3.880 -0.286 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.306 4.896 -1.737 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.571 4.815 -0.384 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.130 3.578 0.993 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.032 5.429 0.746 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -4.587 4.193 2.132 1.00 0.00 C ATOM 158 CH2 TRP A 10 -3.540 5.117 2.010 1.00 0.00 C ATOM 0 H TRP A 10 -7.283 0.405 -1.863 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.955 1.149 -3.448 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.590 2.823 -2.874 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.713 2.267 -1.216 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -4.120 3.959 -3.547 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.586 5.493 -2.144 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.938 2.869 1.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.227 6.141 0.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.979 3.953 3.109 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.127 5.587 2.891 1.00 0.00 H new ATOM 169 N GLN A 11 -4.442 0.324 -0.305 1.00 0.00 N ATOM 170 CA GLN A 11 -3.338 -0.019 0.645 1.00 0.00 C ATOM 171 C GLN A 11 -2.460 -1.130 0.057 1.00 0.00 C ATOM 172 O GLN A 11 -1.252 -1.067 0.126 1.00 0.00 O ATOM 173 CB GLN A 11 -4.030 -0.507 1.923 1.00 0.00 C ATOM 174 CG GLN A 11 -4.186 0.661 2.902 1.00 0.00 C ATOM 175 CD GLN A 11 -2.959 0.732 3.815 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.031 1.467 3.547 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.913 -0.010 4.888 1.00 0.00 N ATOM 0 H GLN A 11 -5.384 0.177 0.057 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.690 0.836 0.839 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.007 -0.926 1.682 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.446 -1.304 2.383 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.298 1.596 2.353 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.089 0.531 3.499 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.692 -0.628 5.114 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.098 0.028 5.500 1.00 0.00 H new ATOM 186 N ARG A 12 -3.064 -2.140 -0.527 1.00 0.00 N ATOM 187 CA ARG A 12 -2.266 -3.259 -1.131 1.00 0.00 C ATOM 188 C ARG A 12 -1.280 -2.726 -2.184 1.00 0.00 C ATOM 189 O ARG A 12 -0.272 -3.346 -2.466 1.00 0.00 O ATOM 190 CB ARG A 12 -3.300 -4.176 -1.791 1.00 0.00 C ATOM 191 CG ARG A 12 -3.803 -5.204 -0.771 1.00 0.00 C ATOM 192 CD ARG A 12 -2.854 -6.408 -0.741 1.00 0.00 C ATOM 193 NE ARG A 12 -3.692 -7.573 -1.155 1.00 0.00 N ATOM 194 CZ ARG A 12 -3.387 -8.248 -2.231 1.00 0.00 C ATOM 195 NH1 ARG A 12 -3.791 -7.827 -3.401 1.00 0.00 N ATOM 196 NH2 ARG A 12 -2.680 -9.345 -2.134 1.00 0.00 N ATOM 0 H ARG A 12 -4.076 -2.238 -0.612 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.671 -3.778 -0.380 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.135 -3.586 -2.169 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.856 -4.685 -2.646 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.862 -4.750 0.218 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.810 -5.529 -1.033 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.014 -6.265 -1.421 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.437 -6.556 0.255 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.503 -7.842 -0.597 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.343 -6.973 -3.473 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.554 -8.353 -4.242 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.368 -9.672 -1.219 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.441 -9.873 -2.973 1.00 0.00 H new ATOM 210 N TRP A 13 -1.563 -1.585 -2.767 1.00 0.00 N ATOM 211 CA TRP A 13 -0.643 -1.017 -3.798 1.00 0.00 C ATOM 212 C TRP A 13 0.567 -0.358 -3.124 1.00 0.00 C ATOM 213 O TRP A 13 1.701 -0.741 -3.345 1.00 0.00 O ATOM 214 CB TRP A 13 -1.478 0.040 -4.532 1.00 0.00 C ATOM 215 CG TRP A 13 -1.270 -0.053 -6.012 1.00 0.00 C ATOM 216 CD1 TRP A 13 -2.138 0.421 -6.931 1.00 0.00 C ATOM 217 CD2 TRP A 13 -0.156 -0.630 -6.762 1.00 0.00 C ATOM 218 NE1 TRP A 13 -1.637 0.169 -8.196 1.00 0.00 N ATOM 219 CE2 TRP A 13 -0.419 -0.478 -8.144 1.00 0.00 C ATOM 220 CE3 TRP A 13 1.039 -1.267 -6.384 1.00 0.00 C ATOM 221 CZ2 TRP A 13 0.472 -0.939 -9.114 1.00 0.00 C ATOM 222 CZ3 TRP A 13 1.938 -1.732 -7.357 1.00 0.00 C ATOM 223 CH2 TRP A 13 1.655 -1.568 -8.719 1.00 0.00 C ATOM 0 H TRP A 13 -2.392 -1.024 -2.572 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.258 -1.782 -4.472 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.534 -0.098 -4.299 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.202 1.035 -4.183 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.073 0.917 -6.714 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.110 0.430 -9.061 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.267 -1.400 -5.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.248 -0.810 -10.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.853 -2.219 -7.054 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.351 -1.927 -9.463 1.00 0.00 H new ATOM 234 N GLU A 14 0.328 0.638 -2.311 1.00 0.00 N ATOM 235 CA GLU A 14 1.452 1.348 -1.626 1.00 0.00 C ATOM 236 C GLU A 14 2.088 0.471 -0.539 1.00 0.00 C ATOM 237 O GLU A 14 3.263 0.602 -0.252 1.00 0.00 O ATOM 238 CB GLU A 14 0.812 2.597 -1.021 1.00 0.00 C ATOM 239 CG GLU A 14 0.296 3.492 -2.153 1.00 0.00 C ATOM 240 CD GLU A 14 0.479 4.964 -1.771 1.00 0.00 C ATOM 241 OE1 GLU A 14 1.603 5.437 -1.828 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.507 5.592 -1.428 1.00 0.00 O ATOM 0 H GLU A 14 -0.602 0.993 -2.090 1.00 0.00 H new ATOM 0 HA GLU A 14 2.259 1.593 -2.316 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.008 2.317 -0.359 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.540 3.137 -0.416 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.835 3.276 -3.075 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.757 3.284 -2.343 1.00 0.00 H new ATOM 249 N ASN A 15 1.336 -0.424 0.063 1.00 0.00 N ATOM 250 CA ASN A 15 1.922 -1.308 1.122 1.00 0.00 C ATOM 251 C ASN A 15 3.171 -2.007 0.573 1.00 0.00 C ATOM 252 O ASN A 15 4.228 -1.954 1.172 1.00 0.00 O ATOM 253 CB ASN A 15 0.832 -2.333 1.466 1.00 0.00 C ATOM 254 CG ASN A 15 1.442 -3.522 2.221 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.122 -4.658 1.939 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.315 -3.310 3.172 1.00 0.00 N ATOM 0 H ASN A 15 0.347 -0.579 -0.133 1.00 0.00 H new ATOM 0 HA ASN A 15 2.223 -0.746 2.006 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.060 -1.863 2.075 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.349 -2.682 0.553 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.724 -4.098 3.674 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.586 -2.356 3.412 1.00 0.00 H new ATOM 263 N TRP A 16 3.059 -2.640 -0.572 1.00 0.00 N ATOM 264 CA TRP A 16 4.248 -3.319 -1.170 1.00 0.00 C ATOM 265 C TRP A 16 5.294 -2.264 -1.544 1.00 0.00 C ATOM 266 O TRP A 16 6.472 -2.433 -1.293 1.00 0.00 O ATOM 267 CB TRP A 16 3.725 -4.040 -2.425 1.00 0.00 C ATOM 268 CG TRP A 16 4.844 -4.219 -3.406 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.766 -5.208 -3.362 1.00 0.00 C ATOM 270 CD2 TRP A 16 5.184 -3.395 -4.559 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.646 -5.047 -4.416 1.00 0.00 N ATOM 272 CE2 TRP A 16 6.328 -3.944 -5.183 1.00 0.00 C ATOM 273 CE3 TRP A 16 4.614 -2.238 -5.120 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.889 -3.366 -6.322 1.00 0.00 C ATOM 275 CZ3 TRP A 16 5.176 -1.652 -6.267 1.00 0.00 C ATOM 276 CH2 TRP A 16 6.311 -2.215 -6.866 1.00 0.00 C ATOM 0 H TRP A 16 2.198 -2.714 -1.114 1.00 0.00 H new ATOM 0 HA TRP A 16 4.720 -4.022 -0.483 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.308 -5.010 -2.152 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.919 -3.463 -2.879 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.808 -5.995 -2.624 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.434 -5.667 -4.604 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.739 -1.797 -4.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.763 -3.804 -6.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.731 -0.763 -6.689 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.739 -1.760 -7.747 1.00 0.00 H new ATOM 287 N PHE A 17 4.864 -1.174 -2.139 1.00 0.00 N ATOM 288 CA PHE A 17 5.819 -0.095 -2.532 1.00 0.00 C ATOM 289 C PHE A 17 6.618 0.362 -1.308 1.00 0.00 C ATOM 290 O PHE A 17 7.827 0.266 -1.281 1.00 0.00 O ATOM 291 CB PHE A 17 4.940 1.041 -3.069 1.00 0.00 C ATOM 292 CG PHE A 17 5.808 2.111 -3.688 1.00 0.00 C ATOM 293 CD1 PHE A 17 6.510 1.849 -4.871 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.910 3.368 -3.078 1.00 0.00 C ATOM 295 CE1 PHE A 17 7.313 2.841 -5.444 1.00 0.00 C ATOM 296 CE2 PHE A 17 6.713 4.361 -3.651 1.00 0.00 C ATOM 297 CZ PHE A 17 7.414 4.097 -4.834 1.00 0.00 C ATOM 0 H PHE A 17 3.888 -0.988 -2.369 1.00 0.00 H new ATOM 0 HA PHE A 17 6.542 -0.427 -3.277 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.241 0.653 -3.810 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.344 1.465 -2.261 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.431 0.880 -5.342 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.369 3.571 -2.166 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.855 2.638 -6.356 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.792 5.330 -3.181 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.033 4.863 -5.276 1.00 0.00 H new ATOM 307 N TRP A 18 5.949 0.839 -0.288 1.00 0.00 N ATOM 308 CA TRP A 18 6.672 1.289 0.945 1.00 0.00 C ATOM 309 C TRP A 18 7.452 0.120 1.563 1.00 0.00 C ATOM 310 O TRP A 18 8.512 0.312 2.125 1.00 0.00 O ATOM 311 CB TRP A 18 5.586 1.783 1.907 1.00 0.00 C ATOM 312 CG TRP A 18 4.869 2.957 1.309 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.530 3.149 1.354 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.419 4.095 0.581 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.224 4.327 0.699 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.354 4.947 0.205 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.726 4.467 0.212 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.576 6.124 -0.510 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.952 5.652 -0.506 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.880 6.478 -0.867 1.00 0.00 C ATOM 0 H TRP A 18 4.934 0.937 -0.254 1.00 0.00 H new ATOM 0 HA TRP A 18 7.396 2.073 0.725 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.878 0.980 2.113 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.033 2.066 2.860 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.817 2.489 1.825 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.278 4.694 0.593 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.560 3.837 0.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.746 6.757 -0.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.959 5.928 -0.782 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.061 7.387 -1.421 1.00 0.00 H new ATOM 331 N ASN A 19 6.944 -1.089 1.456 1.00 0.00 N ATOM 332 CA ASN A 19 7.672 -2.267 2.033 1.00 0.00 C ATOM 333 C ASN A 19 9.086 -2.361 1.438 1.00 0.00 C ATOM 334 O ASN A 19 10.036 -2.657 2.135 1.00 0.00 O ATOM 335 CB ASN A 19 6.849 -3.501 1.639 1.00 0.00 C ATOM 336 CG ASN A 19 6.438 -4.275 2.897 1.00 0.00 C ATOM 337 OD1 ASN A 19 5.268 -4.394 3.195 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.357 -4.814 3.653 1.00 0.00 N ATOM 0 H ASN A 19 6.061 -1.309 0.996 1.00 0.00 H new ATOM 0 HA ASN A 19 7.779 -2.183 3.114 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.963 -3.196 1.083 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.433 -4.144 0.980 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.090 -5.332 4.490 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.342 -4.717 3.406 1.00 0.00 H new ATOM 345 N VAL A 20 9.232 -2.104 0.158 1.00 0.00 N ATOM 346 CA VAL A 20 10.590 -2.174 -0.474 1.00 0.00 C ATOM 347 C VAL A 20 11.235 -0.778 -0.521 1.00 0.00 C ATOM 348 O VAL A 20 12.444 -0.651 -0.469 1.00 0.00 O ATOM 349 CB VAL A 20 10.382 -2.735 -1.894 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.836 -4.163 -1.810 1.00 0.00 C ATOM 351 CG2 VAL A 20 9.396 -1.866 -2.683 1.00 0.00 C ATOM 0 H VAL A 20 8.473 -1.850 -0.474 1.00 0.00 H new ATOM 0 HA VAL A 20 11.262 -2.812 0.100 1.00 0.00 H new ATOM 0 HB VAL A 20 11.344 -2.733 -2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.690 -4.557 -2.816 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.545 -4.793 -1.273 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.883 -4.158 -1.281 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.264 -2.281 -3.682 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.435 -1.847 -2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.786 -0.851 -2.760 1.00 0.00 H new ATOM 361 N THR A 21 10.444 0.267 -0.609 1.00 0.00 N ATOM 362 CA THR A 21 11.018 1.650 -0.648 1.00 0.00 C ATOM 363 C THR A 21 11.632 2.001 0.712 1.00 0.00 C ATOM 364 O THR A 21 12.702 2.575 0.789 1.00 0.00 O ATOM 365 CB THR A 21 9.837 2.580 -0.963 1.00 0.00 C ATOM 366 OG1 THR A 21 9.263 2.225 -2.217 1.00 0.00 O ATOM 367 CG2 THR A 21 10.321 4.031 -1.020 1.00 0.00 C ATOM 0 H THR A 21 9.426 0.221 -0.655 1.00 0.00 H new ATOM 0 HA THR A 21 11.808 1.743 -1.393 1.00 0.00 H new ATOM 0 HB THR A 21 9.087 2.478 -0.179 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.880 1.325 -2.159 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.480 4.687 -1.244 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.752 4.309 -0.058 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.077 4.132 -1.799 1.00 0.00 H new ATOM 375 N LEU A 22 10.961 1.660 1.782 1.00 0.00 N ATOM 376 CA LEU A 22 11.499 1.971 3.142 1.00 0.00 C ATOM 377 C LEU A 22 12.547 0.932 3.547 1.00 0.00 C ATOM 378 O LEU A 22 13.723 1.227 3.626 1.00 0.00 O ATOM 379 CB LEU A 22 10.290 1.918 4.086 1.00 0.00 C ATOM 380 CG LEU A 22 9.332 3.074 3.774 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.022 2.870 4.537 1.00 0.00 C ATOM 382 CD2 LEU A 22 9.969 4.400 4.203 1.00 0.00 C ATOM 0 H LEU A 22 10.062 1.179 1.773 1.00 0.00 H new ATOM 0 HA LEU A 22 11.988 2.945 3.174 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.772 0.965 3.975 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.624 1.980 5.122 1.00 0.00 H new ATOM 0 HG LEU A 22 9.131 3.098 2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.340 3.691 4.316 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.566 1.928 4.232 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.225 2.845 5.608 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.287 5.220 3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.171 4.377 5.274 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.903 4.547 3.660 1.00 0.00 H new