USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 205 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 Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 125:sc= 0.0574 USER MOD Single : A 22 ASN : amide:sc= -0.0718 X(o=-0.072,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 6 4.414 -10.566 10.364 1.00 0.00 N ATOM 84 CA LEU A 6 3.100 -11.145 10.049 1.00 0.00 C ATOM 85 C LEU A 6 2.181 -10.104 9.390 1.00 0.00 C ATOM 86 O LEU A 6 1.433 -10.422 8.465 1.00 0.00 O ATOM 87 CB LEU A 6 2.469 -11.707 11.340 1.00 0.00 C ATOM 88 CG LEU A 6 3.290 -12.836 11.999 1.00 0.00 C ATOM 89 CD1 LEU A 6 2.794 -13.134 13.417 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.226 -14.131 11.184 1.00 0.00 C ATOM 0 HA LEU A 6 3.230 -11.957 9.334 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.347 -10.895 12.056 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.472 -12.083 11.111 1.00 0.00 H new ATOM 0 HG LEU A 6 4.320 -12.482 12.037 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.394 -13.934 13.852 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.885 -12.238 14.030 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.749 -13.443 13.380 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.816 -14.902 11.679 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.190 -14.461 11.106 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.627 -13.953 10.186 1.00 0.00 H new ATOM 102 N GLU A 7 2.266 -8.845 9.829 1.00 0.00 N ATOM 103 CA GLU A 7 1.550 -7.697 9.256 1.00 0.00 C ATOM 104 C GLU A 7 2.121 -7.222 7.903 1.00 0.00 C ATOM 105 O GLU A 7 1.559 -6.308 7.302 1.00 0.00 O ATOM 106 CB GLU A 7 1.534 -6.540 10.272 1.00 0.00 C ATOM 107 CG GLU A 7 0.692 -6.861 11.515 1.00 0.00 C ATOM 108 CD GLU A 7 0.803 -5.735 12.560 1.00 0.00 C ATOM 109 OE1 GLU A 7 1.798 -5.702 13.323 1.00 0.00 O ATOM 110 OE2 GLU A 7 -0.108 -4.873 12.628 1.00 0.00 O ATOM 0 H GLU A 7 2.855 -8.586 10.620 1.00 0.00 H new ATOM 0 HA GLU A 7 0.533 -8.031 9.048 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.556 -6.315 10.577 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.140 -5.644 9.792 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.351 -6.995 11.228 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.026 -7.802 11.952 1.00 0.00 H new ATOM 117 N LEU A 8 3.193 -7.829 7.371 1.00 0.00 N ATOM 118 CA LEU A 8 3.785 -7.463 6.072 1.00 0.00 C ATOM 119 C LEU A 8 2.750 -7.405 4.939 1.00 0.00 C ATOM 120 O LEU A 8 2.835 -6.521 4.092 1.00 0.00 O ATOM 121 CB LEU A 8 4.921 -8.428 5.676 1.00 0.00 C ATOM 122 CG LEU A 8 6.173 -8.417 6.568 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.228 -9.366 5.997 1.00 0.00 C ATOM 124 CD2 LEU A 8 6.813 -7.033 6.710 1.00 0.00 C ATOM 0 H LEU A 8 3.680 -8.596 7.835 1.00 0.00 H new ATOM 0 HA LEU A 8 4.191 -6.461 6.208 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.519 -9.441 5.664 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.227 -8.195 4.656 1.00 0.00 H new ATOM 0 HG LEU A 8 5.837 -8.734 7.555 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.112 -9.353 6.634 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.824 -10.378 5.957 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.501 -9.045 4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.691 -7.102 7.353 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.111 -6.667 5.727 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.094 -6.343 7.151 1.00 0.00 H new ATOM 136 N ASP A 9 1.750 -8.290 4.934 1.00 0.00 N ATOM 137 CA ASP A 9 0.638 -8.280 3.971 1.00 0.00 C ATOM 138 C ASP A 9 -0.216 -6.995 4.048 1.00 0.00 C ATOM 139 O ASP A 9 -0.585 -6.425 3.018 1.00 0.00 O ATOM 140 CB ASP A 9 -0.218 -9.527 4.215 1.00 0.00 C ATOM 141 CG ASP A 9 -1.361 -9.649 3.195 1.00 0.00 C ATOM 142 OD1 ASP A 9 -1.106 -10.100 2.053 1.00 0.00 O ATOM 143 OD2 ASP A 9 -2.520 -9.315 3.540 1.00 0.00 O ATOM 0 H ASP A 9 1.686 -9.050 5.611 1.00 0.00 H new ATOM 0 HA ASP A 9 1.053 -8.293 2.963 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.412 -10.415 4.162 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.633 -9.490 5.222 1.00 0.00 H new ATOM 148 N LYS A 10 -0.496 -6.505 5.265 1.00 0.00 N ATOM 149 CA LYS A 10 -1.204 -5.238 5.531 1.00 0.00 C ATOM 150 C LYS A 10 -0.393 -4.050 5.000 1.00 0.00 C ATOM 151 O LYS A 10 -0.938 -3.181 4.317 1.00 0.00 O ATOM 152 CB LYS A 10 -1.529 -5.158 7.041 1.00 0.00 C ATOM 153 CG LYS A 10 -2.127 -3.832 7.549 1.00 0.00 C ATOM 154 CD LYS A 10 -1.064 -2.762 7.886 1.00 0.00 C ATOM 155 CE LYS A 10 -1.094 -2.298 9.352 1.00 0.00 C ATOM 156 NZ LYS A 10 -2.327 -1.536 9.688 1.00 0.00 N ATOM 0 H LYS A 10 -0.229 -6.993 6.120 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.153 -5.200 4.996 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.226 -5.961 7.282 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.612 -5.354 7.598 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.803 -3.435 6.792 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.725 -4.030 8.438 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.075 -3.162 7.661 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.213 -1.898 7.238 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.020 -3.167 10.005 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.222 -1.675 9.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.296 -1.248 10.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.388 -0.691 9.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.161 -2.136 9.527 1.00 0.00 H new ATOM 170 N TRP A 11 0.915 -4.030 5.264 1.00 0.00 N ATOM 171 CA TRP A 11 1.830 -2.992 4.769 1.00 0.00 C ATOM 172 C TRP A 11 2.109 -3.066 3.261 1.00 0.00 C ATOM 173 O TRP A 11 2.328 -2.029 2.636 1.00 0.00 O ATOM 174 CB TRP A 11 3.138 -3.035 5.557 1.00 0.00 C ATOM 175 CG TRP A 11 2.986 -2.640 6.992 1.00 0.00 C ATOM 176 CD1 TRP A 11 2.958 -3.481 8.050 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.796 -1.301 7.537 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.753 -2.757 9.211 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.639 -1.407 8.951 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.735 -0.010 6.971 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.418 -0.286 9.765 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.532 1.124 7.783 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.365 0.988 9.174 1.00 0.00 C ATOM 0 H TRP A 11 1.376 -4.740 5.833 1.00 0.00 H new ATOM 0 HA TRP A 11 1.324 -2.039 4.927 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.549 -4.043 5.508 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.861 -2.373 5.081 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.077 -4.553 7.997 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.694 -3.169 10.142 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.845 0.111 5.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.290 -0.400 10.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.504 2.106 7.334 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.196 1.862 9.786 1.00 0.00 H new ATOM 194 N ALA A 12 2.049 -4.257 2.661 1.00 0.00 N ATOM 195 CA ALA A 12 2.217 -4.468 1.222 1.00 0.00 C ATOM 196 C ALA A 12 1.215 -3.620 0.422 1.00 0.00 C ATOM 197 O ALA A 12 1.605 -2.868 -0.470 1.00 0.00 O ATOM 198 CB ALA A 12 2.114 -5.964 0.888 1.00 0.00 C ATOM 0 H ALA A 12 1.878 -5.122 3.175 1.00 0.00 H new ATOM 0 HA ALA A 12 3.213 -4.136 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.241 -6.107 -0.185 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.892 -6.510 1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.136 -6.338 1.191 1.00 0.00 H new ATOM 204 N SER A 13 -0.072 -3.684 0.783 1.00 0.00 N ATOM 205 CA SER A 13 -1.116 -2.848 0.176 1.00 0.00 C ATOM 206 C SER A 13 -0.980 -1.355 0.512 1.00 0.00 C ATOM 207 O SER A 13 -1.373 -0.522 -0.307 1.00 0.00 O ATOM 208 CB SER A 13 -2.510 -3.338 0.588 1.00 0.00 C ATOM 209 OG SER A 13 -2.972 -4.304 -0.345 1.00 0.00 O ATOM 0 H SER A 13 -0.420 -4.316 1.504 1.00 0.00 H new ATOM 0 HA SER A 13 -0.985 -2.947 -0.902 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.473 -3.772 1.587 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.204 -2.498 0.630 1.00 0.00 H new ATOM 0 HG SER A 13 -3.862 -4.617 -0.079 1.00 0.00 H new ATOM 215 N LEU A 14 -0.405 -0.984 1.667 1.00 0.00 N ATOM 216 CA LEU A 14 -0.181 0.417 2.038 1.00 0.00 C ATOM 217 C LEU A 14 0.804 1.100 1.080 1.00 0.00 C ATOM 218 O LEU A 14 0.456 2.123 0.490 1.00 0.00 O ATOM 219 CB LEU A 14 0.234 0.519 3.520 1.00 0.00 C ATOM 220 CG LEU A 14 0.586 1.968 3.933 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.076 2.288 5.336 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.100 2.221 3.889 1.00 0.00 C ATOM 0 H LEU A 14 -0.083 -1.650 2.369 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.117 0.965 1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.577 0.151 4.148 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.094 -0.127 3.700 1.00 0.00 H new ATOM 0 HG LEU A 14 0.094 2.619 3.211 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.340 3.313 5.594 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.008 2.175 5.364 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.531 1.605 6.053 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.306 3.249 4.186 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.603 1.538 4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.467 2.055 2.876 1.00 0.00 H new ATOM 234 N TRP A 15 2.014 0.559 0.889 1.00 0.00 N ATOM 235 CA TRP A 15 2.953 1.153 -0.068 1.00 0.00 C ATOM 236 C TRP A 15 2.479 0.972 -1.523 1.00 0.00 C ATOM 237 O TRP A 15 2.679 1.860 -2.351 1.00 0.00 O ATOM 238 CB TRP A 15 4.377 0.633 0.152 1.00 0.00 C ATOM 239 CG TRP A 15 4.673 -0.702 -0.448 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.629 -1.887 0.195 1.00 0.00 C ATOM 241 CD2 TRP A 15 5.003 -1.002 -1.835 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.938 -2.901 -0.698 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.130 -2.413 -1.973 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.159 -0.217 -2.997 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.389 -3.021 -3.212 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.422 -0.814 -4.244 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.533 -2.213 -4.354 1.00 0.00 C ATOM 0 H TRP A 15 2.359 -0.270 1.373 1.00 0.00 H new ATOM 0 HA TRP A 15 2.976 2.227 0.116 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.078 1.360 -0.258 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.564 0.580 1.224 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.391 -2.024 1.239 1.00 0.00 H new ATOM 0 HE1 TRP A 15 5.014 -3.886 -0.443 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.075 0.858 -2.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.476 -4.095 -3.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.539 -0.195 -5.121 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.729 -2.666 -5.315 1.00 0.00 H new ATOM 258 N ASN A 16 1.795 -0.135 -1.841 1.00 0.00 N ATOM 259 CA ASN A 16 1.206 -0.356 -3.167 1.00 0.00 C ATOM 260 C ASN A 16 0.125 0.682 -3.535 1.00 0.00 C ATOM 261 O ASN A 16 0.008 1.035 -4.709 1.00 0.00 O ATOM 262 CB ASN A 16 0.660 -1.788 -3.242 1.00 0.00 C ATOM 263 CG ASN A 16 0.130 -2.144 -4.619 1.00 0.00 C ATOM 264 OD1 ASN A 16 -1.038 -1.968 -4.937 1.00 0.00 O ATOM 265 ND2 ASN A 16 0.975 -2.675 -5.471 1.00 0.00 N ATOM 0 H ASN A 16 1.635 -0.901 -1.187 1.00 0.00 H new ATOM 0 HA ASN A 16 1.994 -0.224 -3.908 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.450 -2.488 -2.970 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.138 -1.907 -2.509 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.659 -2.943 -6.403 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.948 -2.820 -5.201 1.00 0.00 H new ATOM 272 N TRP A 17 -0.622 1.231 -2.566 1.00 0.00 N ATOM 273 CA TRP A 17 -1.602 2.297 -2.824 1.00 0.00 C ATOM 274 C TRP A 17 -0.986 3.514 -3.526 1.00 0.00 C ATOM 275 O TRP A 17 -1.605 4.054 -4.436 1.00 0.00 O ATOM 276 CB TRP A 17 -2.363 2.708 -1.557 1.00 0.00 C ATOM 277 CG TRP A 17 -2.864 4.126 -1.541 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.786 4.672 -2.369 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.362 5.231 -0.734 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.950 6.012 -2.065 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.083 6.413 -1.073 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.329 5.357 0.215 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.822 7.652 -0.470 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -1.071 6.589 0.846 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.815 7.735 0.507 1.00 0.00 C ATOM 0 H TRP A 17 -0.565 0.951 -1.587 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.329 1.869 -3.515 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.213 2.038 -1.430 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.710 2.561 -0.697 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.313 4.142 -3.148 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.627 6.625 -2.518 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.726 4.496 0.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.386 8.529 -0.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.296 6.655 1.596 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.612 8.676 0.997 1.00 0.00 H new ATOM 296 N PHE A 18 0.246 3.908 -3.194 1.00 0.00 N ATOM 297 CA PHE A 18 0.957 5.011 -3.861 1.00 0.00 C ATOM 298 C PHE A 18 1.097 4.806 -5.382 1.00 0.00 C ATOM 299 O PHE A 18 1.281 5.771 -6.123 1.00 0.00 O ATOM 300 CB PHE A 18 2.342 5.193 -3.233 1.00 0.00 C ATOM 301 CG PHE A 18 2.332 5.684 -1.802 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.089 4.771 -0.764 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.594 7.033 -1.500 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.133 5.189 0.577 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.629 7.458 -0.158 1.00 0.00 C ATOM 306 CZ PHE A 18 2.409 6.534 0.880 1.00 0.00 C ATOM 0 H PHE A 18 0.786 3.469 -2.448 1.00 0.00 H new ATOM 0 HA PHE A 18 0.355 5.908 -3.716 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.871 4.240 -3.271 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.911 5.898 -3.840 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.867 3.740 -0.997 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.768 7.742 -2.296 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.955 4.480 1.372 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.825 8.494 0.075 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.452 6.858 1.909 1.00 0.00 H new ATOM 316 N ASN A 19 1.028 3.562 -5.855 1.00 0.00 N ATOM 317 CA ASN A 19 1.038 3.222 -7.273 1.00 0.00 C ATOM 318 C ASN A 19 -0.332 3.507 -7.932 1.00 0.00 C ATOM 319 O ASN A 19 -0.394 4.204 -8.947 1.00 0.00 O ATOM 320 CB ASN A 19 1.508 1.767 -7.412 1.00 0.00 C ATOM 321 CG ASN A 19 2.160 1.522 -8.764 1.00 0.00 C ATOM 322 OD1 ASN A 19 3.254 1.993 -9.042 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.529 0.785 -9.651 1.00 0.00 N ATOM 0 H ASN A 19 0.962 2.746 -5.247 1.00 0.00 H new ATOM 0 HA ASN A 19 1.738 3.855 -7.817 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.216 1.534 -6.617 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.659 1.095 -7.289 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.952 0.610 -10.562 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.616 0.388 -9.428 1.00 0.00 H new ATOM 330 N ILE A 20 -1.439 3.014 -7.353 1.00 0.00 N ATOM 331 CA ILE A 20 -2.805 3.244 -7.868 1.00 0.00 C ATOM 332 C ILE A 20 -3.370 4.641 -7.551 1.00 0.00 C ATOM 333 O ILE A 20 -4.208 5.138 -8.299 1.00 0.00 O ATOM 334 CB ILE A 20 -3.777 2.111 -7.474 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.078 2.160 -8.317 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.104 2.122 -5.976 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.410 0.822 -8.985 1.00 0.00 C ATOM 0 H ILE A 20 -1.415 2.441 -6.510 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.708 3.220 -8.953 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.264 1.174 -7.690 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.909 2.456 -7.676 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.978 2.928 -9.084 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.791 1.307 -5.748 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.186 1.995 -5.402 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.568 3.072 -5.712 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.331 0.921 -9.560 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.596 0.536 -9.650 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.540 0.056 -8.220 1.00 0.00 H new ATOM 349 N THR A 21 -2.877 5.344 -6.525 1.00 0.00 N ATOM 350 CA THR A 21 -3.285 6.732 -6.215 1.00 0.00 C ATOM 351 C THR A 21 -3.071 7.669 -7.407 1.00 0.00 C ATOM 352 O THR A 21 -3.821 8.624 -7.602 1.00 0.00 O ATOM 353 CB THR A 21 -2.594 7.267 -4.949 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.410 8.232 -4.325 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.237 7.915 -5.204 1.00 0.00 C ATOM 0 H THR A 21 -2.181 4.971 -5.880 1.00 0.00 H new ATOM 0 HA THR A 21 -4.355 6.705 -6.011 1.00 0.00 H new ATOM 0 HB THR A 21 -2.435 6.391 -4.320 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.572 7.971 -3.394 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.818 8.265 -4.261 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.563 7.184 -5.651 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.359 8.759 -5.883 1.00 0.00 H new ATOM 363 N ASN A 22 -2.082 7.361 -8.257 1.00 0.00 N ATOM 364 CA ASN A 22 -1.831 8.099 -9.487 1.00 0.00 C ATOM 365 C ASN A 22 -2.945 7.894 -10.530 1.00 0.00 C ATOM 366 O ASN A 22 -3.223 8.829 -11.269 1.00 0.00 O ATOM 367 CB ASN A 22 -0.456 7.716 -10.068 1.00 0.00 C ATOM 368 CG ASN A 22 0.735 7.927 -9.138 1.00 0.00 C ATOM 369 OD1 ASN A 22 1.677 7.149 -9.125 1.00 0.00 O ATOM 370 ND2 ASN A 22 0.772 8.991 -8.364 1.00 0.00 N ATOM 0 H ASN A 22 -1.435 6.588 -8.103 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.827 9.160 -9.237 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.485 6.666 -10.360 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.292 8.295 -10.977 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.580 9.157 -7.764 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.007 9.649 -8.364 1.00 0.00 H new ATOM 377 N TRP A 23 -3.601 6.725 -10.587 1.00 0.00 N ATOM 378 CA TRP A 23 -4.668 6.388 -11.540 1.00 0.00 C ATOM 379 C TRP A 23 -5.924 7.214 -11.284 1.00 0.00 C ATOM 380 O TRP A 23 -6.364 7.962 -12.153 1.00 0.00 O ATOM 381 CB TRP A 23 -5.025 4.896 -11.479 1.00 0.00 C ATOM 382 CG TRP A 23 -3.966 3.941 -11.926 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.726 3.824 -11.406 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.054 2.938 -12.978 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.025 2.849 -12.091 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.800 2.268 -13.075 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.079 2.528 -13.852 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.567 1.254 -14.017 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -4.863 1.504 -14.793 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.608 0.872 -14.882 1.00 0.00 C ATOM 0 H TRP A 23 -3.394 5.959 -9.946 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.285 6.621 -12.533 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.295 4.651 -10.452 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.913 4.732 -12.089 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.340 4.404 -10.581 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.058 2.591 -11.894 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.046 3.007 -13.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.602 0.774 -14.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.664 1.201 -15.451 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.445 0.095 -15.614 1.00 0.00 H new ATOM 401 N LEU A 24 -6.490 7.089 -10.078 1.00 0.00 N ATOM 402 CA LEU A 24 -7.640 7.875 -9.630 1.00 0.00 C ATOM 403 C LEU A 24 -7.386 9.386 -9.771 1.00 0.00 C ATOM 404 O LEU A 24 -8.186 10.073 -10.400 1.00 0.00 O ATOM 405 CB LEU A 24 -8.109 7.435 -8.232 1.00 0.00 C ATOM 406 CG LEU A 24 -7.004 7.272 -7.167 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.215 8.217 -5.989 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.950 5.817 -6.700 1.00 0.00 C ATOM 0 H LEU A 24 -6.155 6.428 -9.377 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.480 7.669 -10.294 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.833 8.164 -7.867 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.635 6.485 -8.329 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.048 7.536 -7.620 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.418 8.073 -5.260 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.202 9.248 -6.343 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.177 8.006 -5.521 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.169 5.705 -5.948 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.911 5.537 -6.269 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.731 5.170 -7.550 1.00 0.00 H new ATOM 420 N TRP A 25 -6.265 9.909 -9.265 1.00 0.00 N ATOM 421 CA TRP A 25 -5.893 11.321 -9.449 1.00 0.00 C ATOM 422 C TRP A 25 -5.735 11.726 -10.933 1.00 0.00 C ATOM 423 O TRP A 25 -6.130 12.832 -11.303 1.00 0.00 O ATOM 424 CB TRP A 25 -4.624 11.612 -8.647 1.00 0.00 C ATOM 425 CG TRP A 25 -3.944 12.907 -8.958 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.407 14.151 -8.696 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.674 13.084 -9.647 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.503 15.084 -9.174 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.414 14.480 -9.769 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.725 12.192 -10.189 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.256 14.971 -10.392 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.555 12.673 -10.809 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.320 14.057 -10.910 1.00 0.00 C ATOM 0 H TRP A 25 -5.591 9.372 -8.719 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.713 11.933 -9.074 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.876 11.600 -7.587 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.916 10.801 -8.816 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.335 14.380 -8.193 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.627 16.093 -9.096 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.897 11.128 -10.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.086 16.034 -10.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.166 11.976 -11.209 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.580 14.418 -11.386 1.00 0.00 H new ATOM 444 N TYR A 26 -5.212 10.845 -11.795 1.00 0.00 N ATOM 445 CA TYR A 26 -5.109 11.074 -13.243 1.00 0.00 C ATOM 446 C TYR A 26 -6.489 11.264 -13.911 1.00 0.00 C ATOM 447 O TYR A 26 -6.662 12.214 -14.681 1.00 0.00 O ATOM 448 CB TYR A 26 -4.307 9.941 -13.913 1.00 0.00 C ATOM 449 CG TYR A 26 -4.655 9.647 -15.360 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.131 10.432 -16.404 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.534 8.586 -15.646 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.488 10.146 -17.738 1.00 0.00 C ATOM 453 CE2 TYR A 26 -5.884 8.291 -16.975 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.362 9.074 -18.029 1.00 0.00 C ATOM 455 OH TYR A 26 -5.702 8.810 -19.321 1.00 0.00 O ATOM 0 H TYR A 26 -4.843 9.940 -11.503 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.569 12.010 -13.387 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.247 10.191 -13.858 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.450 9.029 -13.333 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.459 11.249 -16.185 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.942 7.995 -14.840 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.092 10.749 -18.541 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.550 7.468 -17.190 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.309 8.041 -19.349 1.00 0.00 H new ATOM 465 N ILE A 27 -7.467 10.382 -13.642 1.00 0.00 N ATOM 466 CA ILE A 27 -8.817 10.477 -14.240 1.00 0.00 C ATOM 467 C ILE A 27 -9.700 11.582 -13.622 1.00 0.00 C ATOM 468 O ILE A 27 -10.609 12.080 -14.294 1.00 0.00 O ATOM 469 CB ILE A 27 -9.573 9.127 -14.238 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.732 8.508 -12.836 1.00 0.00 C ATOM 471 CG2 ILE A 27 -8.923 8.121 -15.196 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.741 7.357 -12.776 1.00 0.00 C ATOM 0 H ILE A 27 -7.350 9.589 -13.011 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.627 10.761 -15.275 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.578 9.357 -14.591 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.761 8.145 -12.498 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.042 9.287 -12.139 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.478 7.183 -15.171 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.936 8.523 -16.209 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.892 7.941 -14.890 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.796 6.974 -11.757 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.723 7.718 -13.082 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.423 6.559 -13.446 1.00 0.00 H new ATOM 484 N LYS A 28 -9.445 11.975 -12.366 1.00 0.00 N ATOM 485 CA LYS A 28 -10.087 13.106 -11.659 1.00 0.00 C ATOM 486 C LYS A 28 -9.803 14.481 -12.299 1.00 0.00 C ATOM 487 O LYS A 28 -10.632 15.397 -12.094 1.00 0.00 O ATOM 488 CB LYS A 28 -9.673 13.091 -10.174 1.00 0.00 C ATOM 489 CG LYS A 28 -10.441 12.032 -9.362 1.00 0.00 C ATOM 490 CD LYS A 28 -9.776 11.786 -7.997 1.00 0.00 C ATOM 491 CE LYS A 28 -10.362 10.555 -7.291 1.00 0.00 C ATOM 492 NZ LYS A 28 -11.629 10.853 -6.569 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.773 14.658 -12.989 1.00 0.00 O ATOM 0 H LYS A 28 -8.757 11.496 -11.785 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.164 12.963 -11.745 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.603 12.897 -10.100 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.849 14.075 -9.740 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.470 12.359 -9.214 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.481 11.098 -9.923 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.703 11.650 -8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.907 12.664 -7.365 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.544 9.772 -8.027 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.630 10.164 -6.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.980 9.987 -6.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.454 11.580 -5.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.340 11.200 -7.244 1.00 0.00 H new