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) USER MOD Single : A 19 ASN : amide:sc=-0.00408 X(o=-0.0041,f=0) USER MOD Single : A 21 THR OG1 : rot 136:sc= 0.0586 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.21) 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 4.625 -10.261 10.530 1.00 0.00 N ATOM 84 CA LEU A 6 3.317 -10.865 10.247 1.00 0.00 C ATOM 85 C LEU A 6 2.351 -9.865 9.586 1.00 0.00 C ATOM 86 O LEU A 6 1.580 -10.232 8.699 1.00 0.00 O ATOM 87 CB LEU A 6 2.732 -11.426 11.555 1.00 0.00 C ATOM 88 CG LEU A 6 3.583 -12.549 12.186 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.053 -12.880 13.581 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.573 -13.831 11.348 1.00 0.00 C ATOM 0 HA LEU A 6 3.453 -11.677 9.532 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.629 -10.613 12.274 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.730 -11.808 11.360 1.00 0.00 H new ATOM 0 HG LEU A 6 4.607 -12.180 12.235 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.657 -13.673 14.021 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.106 -11.992 14.210 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.017 -13.212 13.507 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.186 -14.589 11.835 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.550 -14.197 11.254 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.975 -13.621 10.357 1.00 0.00 H new ATOM 102 N GLU A 7 2.414 -8.591 9.980 1.00 0.00 N ATOM 103 CA GLU A 7 1.649 -7.481 9.392 1.00 0.00 C ATOM 104 C GLU A 7 2.195 -7.003 8.027 1.00 0.00 C ATOM 105 O GLU A 7 1.602 -6.112 7.420 1.00 0.00 O ATOM 106 CB GLU A 7 1.589 -6.318 10.404 1.00 0.00 C ATOM 107 CG GLU A 7 0.689 -6.611 11.620 1.00 0.00 C ATOM 108 CD GLU A 7 -0.790 -6.211 11.411 1.00 0.00 C ATOM 109 OE1 GLU A 7 -1.327 -6.349 10.287 1.00 0.00 O ATOM 110 OE2 GLU A 7 -1.434 -5.752 12.386 1.00 0.00 O ATOM 0 H GLU A 7 3.019 -8.290 10.744 1.00 0.00 H new ATOM 0 HA GLU A 7 0.645 -7.852 9.184 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.598 -6.097 10.753 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.224 -5.424 9.898 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.739 -7.675 11.850 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.081 -6.079 12.487 1.00 0.00 H new ATOM 117 N LEU A 8 3.280 -7.580 7.489 1.00 0.00 N ATOM 118 CA LEU A 8 3.837 -7.195 6.179 1.00 0.00 C ATOM 119 C LEU A 8 2.797 -7.213 5.048 1.00 0.00 C ATOM 120 O LEU A 8 2.840 -6.348 4.181 1.00 0.00 O ATOM 121 CB LEU A 8 5.031 -8.086 5.782 1.00 0.00 C ATOM 122 CG LEU A 8 6.295 -7.930 6.640 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.380 -8.889 6.144 1.00 0.00 C ATOM 124 CD2 LEU A 8 6.874 -6.514 6.638 1.00 0.00 C ATOM 0 H LEU A 8 3.798 -8.328 7.949 1.00 0.00 H new ATOM 0 HA LEU A 8 4.176 -6.167 6.306 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.713 -9.128 5.824 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.290 -7.873 4.745 1.00 0.00 H new ATOM 0 HG LEU A 8 5.990 -8.158 7.661 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.275 -8.774 6.756 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.020 -9.915 6.217 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.620 -8.661 5.105 1.00 0.00 H new ATOM 0 HD21 LEU A 8 7.764 -6.484 7.266 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.139 -6.231 5.619 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.132 -5.817 7.027 1.00 0.00 H new ATOM 136 N ASP A 9 1.836 -8.139 5.064 1.00 0.00 N ATOM 137 CA ASP A 9 0.729 -8.204 4.096 1.00 0.00 C ATOM 138 C ASP A 9 -0.188 -6.961 4.141 1.00 0.00 C ATOM 139 O ASP A 9 -0.665 -6.500 3.100 1.00 0.00 O ATOM 140 CB ASP A 9 -0.086 -9.482 4.342 1.00 0.00 C ATOM 141 CG ASP A 9 0.665 -10.744 3.880 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.558 -11.231 4.615 1.00 0.00 O ATOM 143 OD2 ASP A 9 0.355 -11.263 2.780 1.00 0.00 O ATOM 0 H ASP A 9 1.801 -8.881 5.763 1.00 0.00 H new ATOM 0 HA ASP A 9 1.167 -8.223 3.098 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.316 -9.566 5.404 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.037 -9.413 3.814 1.00 0.00 H new ATOM 148 N LYS A 10 -0.417 -6.392 5.333 1.00 0.00 N ATOM 149 CA LYS A 10 -1.175 -5.147 5.556 1.00 0.00 C ATOM 150 C LYS A 10 -0.396 -3.952 4.999 1.00 0.00 C ATOM 151 O LYS A 10 -0.947 -3.147 4.245 1.00 0.00 O ATOM 152 CB LYS A 10 -1.502 -5.039 7.062 1.00 0.00 C ATOM 153 CG LYS A 10 -2.170 -3.748 7.560 1.00 0.00 C ATOM 154 CD LYS A 10 -1.175 -2.618 7.895 1.00 0.00 C ATOM 155 CE LYS A 10 -1.798 -1.608 8.870 1.00 0.00 C ATOM 156 NZ LYS A 10 -1.725 -2.074 10.282 1.00 0.00 N ATOM 0 H LYS A 10 -0.068 -6.799 6.201 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.123 -5.154 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.151 -5.874 7.324 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.573 -5.171 7.617 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.865 -3.393 6.799 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.759 -3.975 8.448 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.271 -3.042 8.333 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.876 -2.108 6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.284 -0.651 8.778 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.840 -1.438 8.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.157 -1.362 10.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.237 -2.974 10.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.730 -2.212 10.551 1.00 0.00 H new ATOM 170 N TRP A 11 0.897 -3.861 5.317 1.00 0.00 N ATOM 171 CA TRP A 11 1.792 -2.813 4.804 1.00 0.00 C ATOM 172 C TRP A 11 2.076 -2.908 3.299 1.00 0.00 C ATOM 173 O TRP A 11 2.267 -1.877 2.652 1.00 0.00 O ATOM 174 CB TRP A 11 3.098 -2.813 5.599 1.00 0.00 C ATOM 175 CG TRP A 11 2.930 -2.405 7.029 1.00 0.00 C ATOM 176 CD1 TRP A 11 2.928 -3.234 8.096 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.709 -1.065 7.560 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.699 -2.504 9.249 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.553 -1.161 8.976 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.628 0.221 6.985 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.312 -0.038 9.781 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.406 1.358 7.789 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.238 1.231 9.180 1.00 0.00 C ATOM 0 H TRP A 11 1.360 -4.518 5.944 1.00 0.00 H new ATOM 0 HA TRP A 11 1.267 -1.868 4.941 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.535 -3.811 5.564 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.806 -2.138 5.118 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.082 -4.302 8.055 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.645 -2.909 10.184 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.737 0.336 5.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.185 -0.147 10.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.365 2.336 7.332 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.053 2.106 9.785 1.00 0.00 H new ATOM 194 N ALA A 12 2.045 -4.110 2.719 1.00 0.00 N ATOM 195 CA ALA A 12 2.213 -4.341 1.284 1.00 0.00 C ATOM 196 C ALA A 12 1.190 -3.541 0.461 1.00 0.00 C ATOM 197 O ALA A 12 1.555 -2.869 -0.501 1.00 0.00 O ATOM 198 CB ALA A 12 2.152 -5.845 0.981 1.00 0.00 C ATOM 0 H ALA A 12 1.899 -4.970 3.248 1.00 0.00 H new ATOM 0 HA ALA A 12 3.197 -3.979 0.986 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.278 -6.006 -0.090 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.948 -6.358 1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.187 -6.241 1.296 1.00 0.00 H new ATOM 204 N SER A 13 -0.084 -3.560 0.872 1.00 0.00 N ATOM 205 CA SER A 13 -1.142 -2.756 0.244 1.00 0.00 C ATOM 206 C SER A 13 -1.020 -1.254 0.539 1.00 0.00 C ATOM 207 O SER A 13 -1.400 -0.443 -0.307 1.00 0.00 O ATOM 208 CB SER A 13 -2.532 -3.265 0.655 1.00 0.00 C ATOM 209 OG SER A 13 -3.136 -3.928 -0.447 1.00 0.00 O ATOM 0 H SER A 13 -0.411 -4.133 1.650 1.00 0.00 H new ATOM 0 HA SER A 13 -1.014 -2.877 -0.832 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.446 -3.947 1.501 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.156 -2.432 0.979 1.00 0.00 H new ATOM 0 HG SER A 13 -4.022 -4.255 -0.186 1.00 0.00 H new ATOM 215 N LEU A 14 -0.459 -0.854 1.691 1.00 0.00 N ATOM 216 CA LEU A 14 -0.243 0.552 2.046 1.00 0.00 C ATOM 217 C LEU A 14 0.742 1.234 1.085 1.00 0.00 C ATOM 218 O LEU A 14 0.387 2.246 0.483 1.00 0.00 O ATOM 219 CB LEU A 14 0.168 0.667 3.527 1.00 0.00 C ATOM 220 CG LEU A 14 0.519 2.116 3.935 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.000 2.430 5.337 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.033 2.373 3.891 1.00 0.00 C ATOM 0 H LEU A 14 -0.140 -1.506 2.407 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.181 1.095 1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.645 0.303 4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.027 0.023 3.713 1.00 0.00 H new ATOM 0 HG LEU A 14 0.034 2.770 3.211 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.260 3.455 5.600 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.084 2.314 5.358 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.453 1.745 6.054 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.236 3.403 4.185 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.537 1.694 4.578 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.401 2.205 2.879 1.00 0.00 H new ATOM 234 N TRP A 15 1.958 0.705 0.907 1.00 0.00 N ATOM 235 CA TRP A 15 2.902 1.308 -0.043 1.00 0.00 C ATOM 236 C TRP A 15 2.450 1.106 -1.503 1.00 0.00 C ATOM 237 O TRP A 15 2.651 1.988 -2.336 1.00 0.00 O ATOM 238 CB TRP A 15 4.330 0.812 0.199 1.00 0.00 C ATOM 239 CG TRP A 15 4.647 -0.527 -0.380 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.603 -1.705 0.276 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.997 -0.838 -1.759 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.920 -2.727 -0.604 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.129 -2.252 -1.881 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.168 -0.065 -2.927 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.406 -2.872 -3.108 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.452 -0.676 -4.163 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.567 -2.075 -4.256 1.00 0.00 C ATOM 0 H TRP A 15 2.307 -0.120 1.395 1.00 0.00 H new ATOM 0 HA TRP A 15 2.906 2.384 0.134 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.026 1.542 -0.214 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.507 0.776 1.274 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.359 -1.831 1.321 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.990 -3.710 -0.340 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.080 1.010 -2.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.495 -3.947 -3.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.582 -0.067 -5.045 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.779 -2.537 -5.209 1.00 0.00 H new ATOM 258 N ASN A 16 1.790 -0.014 -1.824 1.00 0.00 N ATOM 259 CA ASN A 16 1.226 -0.251 -3.159 1.00 0.00 C ATOM 260 C ASN A 16 0.116 0.753 -3.535 1.00 0.00 C ATOM 261 O ASN A 16 -0.028 1.077 -4.715 1.00 0.00 O ATOM 262 CB ASN A 16 0.745 -1.705 -3.255 1.00 0.00 C ATOM 263 CG ASN A 16 0.166 -2.039 -4.620 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.876 -2.229 -5.597 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.141 -2.130 -4.730 1.00 0.00 N ATOM 0 H ASN A 16 1.632 -0.779 -1.168 1.00 0.00 H new ATOM 0 HA ASN A 16 2.015 -0.086 -3.893 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.579 -2.375 -3.044 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.010 -1.886 -2.490 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.562 -2.359 -5.630 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.734 -1.972 -3.915 1.00 0.00 H new ATOM 272 N TRP A 17 -0.638 1.302 -2.570 1.00 0.00 N ATOM 273 CA TRP A 17 -1.640 2.345 -2.843 1.00 0.00 C ATOM 274 C TRP A 17 -1.040 3.565 -3.554 1.00 0.00 C ATOM 275 O TRP A 17 -1.660 4.081 -4.479 1.00 0.00 O ATOM 276 CB TRP A 17 -2.419 2.754 -1.585 1.00 0.00 C ATOM 277 CG TRP A 17 -2.930 4.170 -1.582 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.847 4.702 -2.424 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.439 5.285 -0.782 1.00 0.00 C ATOM 280 NE1 TRP A 17 -4.004 6.049 -2.149 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.151 6.464 -1.151 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.418 5.425 0.178 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.893 7.712 -0.567 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -1.168 6.667 0.794 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.901 7.809 0.424 1.00 0.00 C ATOM 0 H TRP A 17 -0.572 1.039 -1.587 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.357 1.897 -3.531 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.266 2.078 -1.465 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.775 2.615 -0.717 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.375 4.158 -3.193 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.669 6.658 -2.626 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.818 4.568 0.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.448 8.586 -0.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.407 6.743 1.557 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.702 8.758 0.900 1.00 0.00 H new ATOM 296 N PHE A 18 0.181 3.985 -3.217 1.00 0.00 N ATOM 297 CA PHE A 18 0.881 5.091 -3.891 1.00 0.00 C ATOM 298 C PHE A 18 1.035 4.871 -5.407 1.00 0.00 C ATOM 299 O PHE A 18 1.218 5.825 -6.162 1.00 0.00 O ATOM 300 CB PHE A 18 2.259 5.299 -3.251 1.00 0.00 C ATOM 301 CG PHE A 18 2.234 5.799 -1.823 1.00 0.00 C ATOM 302 CD1 PHE A 18 1.997 4.891 -0.781 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.478 7.153 -1.528 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.033 5.315 0.558 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.505 7.585 -0.188 1.00 0.00 C ATOM 306 CZ PHE A 18 2.293 6.665 0.855 1.00 0.00 C ATOM 0 H PHE A 18 0.721 3.565 -2.461 1.00 0.00 H new ATOM 0 HA PHE A 18 0.266 5.982 -3.762 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.802 4.354 -3.279 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.821 6.008 -3.858 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.785 3.857 -1.010 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.644 7.860 -2.328 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.862 4.607 1.356 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.689 8.625 0.039 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.330 6.995 1.883 1.00 0.00 H new ATOM 316 N ASN A 19 0.992 3.618 -5.866 1.00 0.00 N ATOM 317 CA ASN A 19 1.019 3.268 -7.280 1.00 0.00 C ATOM 318 C ASN A 19 -0.348 3.520 -7.958 1.00 0.00 C ATOM 319 O ASN A 19 -0.408 4.212 -8.975 1.00 0.00 O ATOM 320 CB ASN A 19 1.532 1.826 -7.404 1.00 0.00 C ATOM 321 CG ASN A 19 2.221 1.598 -8.738 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.703 0.947 -9.636 1.00 0.00 O ATOM 323 ND2 ASN A 19 3.406 2.141 -8.916 1.00 0.00 N ATOM 0 H ASN A 19 0.936 2.807 -5.250 1.00 0.00 H new ATOM 0 HA ASN A 19 1.706 3.915 -7.825 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.228 1.614 -6.592 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.699 1.131 -7.299 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.894 2.020 -9.803 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.836 2.683 -8.167 1.00 0.00 H new ATOM 330 N ILE A 20 -1.456 3.013 -7.389 1.00 0.00 N ATOM 331 CA ILE A 20 -2.820 3.234 -7.912 1.00 0.00 C ATOM 332 C ILE A 20 -3.387 4.635 -7.612 1.00 0.00 C ATOM 333 O ILE A 20 -4.227 5.118 -8.365 1.00 0.00 O ATOM 334 CB ILE A 20 -3.794 2.109 -7.498 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.097 2.137 -8.339 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.124 2.152 -6.000 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.402 0.798 -9.019 1.00 0.00 C ATOM 0 H ILE A 20 -1.432 2.435 -6.549 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.720 3.192 -8.997 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.279 1.170 -7.699 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.933 2.409 -7.694 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.015 2.914 -9.099 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.812 1.343 -5.756 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.207 2.036 -5.422 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.588 3.108 -5.757 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.326 0.883 -9.592 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.583 0.535 -9.688 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.515 0.023 -8.261 1.00 0.00 H new ATOM 349 N THR A 21 -2.901 5.350 -6.592 1.00 0.00 N ATOM 350 CA THR A 21 -3.333 6.731 -6.290 1.00 0.00 C ATOM 351 C THR A 21 -3.123 7.670 -7.477 1.00 0.00 C ATOM 352 O THR A 21 -3.872 8.631 -7.651 1.00 0.00 O ATOM 353 CB THR A 21 -2.682 7.280 -5.010 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.545 8.207 -4.386 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.338 7.965 -5.227 1.00 0.00 C ATOM 0 H THR A 21 -2.196 4.993 -5.948 1.00 0.00 H new ATOM 0 HA THR A 21 -4.406 6.684 -6.103 1.00 0.00 H new ATOM 0 HB THR A 21 -2.503 6.404 -4.387 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.566 8.036 -3.421 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.953 8.321 -4.272 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.634 7.255 -5.661 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.465 8.810 -5.904 1.00 0.00 H new ATOM 363 N ASN A 22 -2.137 7.370 -8.331 1.00 0.00 N ATOM 364 CA ASN A 22 -1.892 8.112 -9.558 1.00 0.00 C ATOM 365 C ASN A 22 -2.995 7.878 -10.603 1.00 0.00 C ATOM 366 O ASN A 22 -3.279 8.801 -11.354 1.00 0.00 O ATOM 367 CB ASN A 22 -0.503 7.763 -10.123 1.00 0.00 C ATOM 368 CG ASN A 22 0.619 8.545 -9.452 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.675 8.713 -8.242 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.552 9.066 -10.218 1.00 0.00 N ATOM 0 H ASN A 22 -1.486 6.599 -8.182 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.911 9.174 -9.315 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.322 6.696 -9.997 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.490 7.964 -11.194 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.312 9.604 -9.802 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.516 8.932 -11.229 1.00 0.00 H new ATOM 377 N TRP A 23 -3.639 6.701 -10.650 1.00 0.00 N ATOM 378 CA TRP A 23 -4.698 6.344 -11.604 1.00 0.00 C ATOM 379 C TRP A 23 -5.963 7.162 -11.365 1.00 0.00 C ATOM 380 O TRP A 23 -6.395 7.902 -12.246 1.00 0.00 O ATOM 381 CB TRP A 23 -5.035 4.848 -11.536 1.00 0.00 C ATOM 382 CG TRP A 23 -3.958 3.908 -11.972 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.718 3.813 -11.444 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.022 2.903 -13.024 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.998 2.845 -12.123 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.758 2.251 -13.109 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.036 2.475 -13.902 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.504 1.235 -14.046 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -4.800 1.448 -14.837 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.536 0.834 -14.913 1.00 0.00 C ATOM 0 H TRP A 23 -3.428 5.944 -10.000 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.314 6.572 -12.598 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.307 4.605 -10.509 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.917 4.667 -12.151 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.346 4.402 -10.619 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.028 2.602 -11.920 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.009 2.941 -13.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.531 0.769 -14.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.593 1.130 -15.498 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.358 0.054 -15.638 1.00 0.00 H new ATOM 401 N LEU A 24 -6.543 7.046 -10.165 1.00 0.00 N ATOM 402 CA LEU A 24 -7.700 7.835 -9.736 1.00 0.00 C ATOM 403 C LEU A 24 -7.456 9.345 -9.891 1.00 0.00 C ATOM 404 O LEU A 24 -8.255 10.024 -10.531 1.00 0.00 O ATOM 405 CB LEU A 24 -8.173 7.431 -8.327 1.00 0.00 C ATOM 406 CG LEU A 24 -7.068 7.282 -7.260 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.289 8.232 -6.085 1.00 0.00 C ATOM 408 CD2 LEU A 24 -7.002 5.831 -6.783 1.00 0.00 C ATOM 0 H LEU A 24 -6.216 6.391 -9.455 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.526 7.602 -10.407 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.889 8.175 -7.978 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.708 6.484 -8.402 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.115 7.551 -7.715 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.491 8.098 -5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.284 9.261 -6.443 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.250 8.015 -5.618 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.220 5.731 -6.030 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.961 5.546 -6.351 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.777 5.180 -7.628 1.00 0.00 H new ATOM 420 N TRP A 25 -6.339 9.876 -9.379 1.00 0.00 N ATOM 421 CA TRP A 25 -5.972 11.286 -9.571 1.00 0.00 C ATOM 422 C TRP A 25 -5.784 11.677 -11.055 1.00 0.00 C ATOM 423 O TRP A 25 -6.162 12.784 -11.441 1.00 0.00 O ATOM 424 CB TRP A 25 -4.719 11.591 -8.747 1.00 0.00 C ATOM 425 CG TRP A 25 -4.046 12.887 -9.062 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.531 14.129 -8.827 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.770 13.070 -9.739 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.637 15.067 -9.315 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.532 14.468 -9.888 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.803 12.185 -10.256 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.377 14.964 -10.512 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.634 12.669 -10.874 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.421 14.056 -11.002 1.00 0.00 C ATOM 0 H TRP A 25 -5.668 9.346 -8.824 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.804 11.897 -9.221 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.989 11.588 -7.691 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.002 10.783 -8.894 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.467 14.353 -8.337 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.777 16.076 -9.258 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.961 11.120 -10.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.224 16.028 -10.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.102 11.975 -11.251 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.477 14.422 -11.477 1.00 0.00 H new ATOM 444 N TYR A 26 -5.252 10.787 -11.902 1.00 0.00 N ATOM 445 CA TYR A 26 -5.123 11.005 -13.348 1.00 0.00 C ATOM 446 C TYR A 26 -6.495 11.192 -14.030 1.00 0.00 C ATOM 447 O TYR A 26 -6.679 12.162 -14.772 1.00 0.00 O ATOM 448 CB TYR A 26 -4.316 9.865 -14.001 1.00 0.00 C ATOM 449 CG TYR A 26 -4.654 9.566 -15.448 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.150 10.367 -16.490 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.516 8.492 -15.737 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.516 10.092 -17.822 1.00 0.00 C ATOM 453 CE2 TYR A 26 -5.872 8.202 -17.066 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.378 9.010 -18.116 1.00 0.00 C ATOM 455 OH TYR A 26 -5.739 8.763 -19.406 1.00 0.00 O ATOM 0 H TYR A 26 -4.894 9.882 -11.597 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.573 11.935 -13.493 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.256 10.113 -13.938 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.466 8.957 -13.417 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.485 11.189 -16.269 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.907 7.886 -14.933 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.137 10.710 -18.622 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.520 7.366 -17.284 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.333 7.984 -19.436 1.00 0.00 H new ATOM 465 N ILE A 27 -7.457 10.282 -13.800 1.00 0.00 N ATOM 466 CA ILE A 27 -8.799 10.368 -14.415 1.00 0.00 C ATOM 467 C ILE A 27 -9.679 11.490 -13.824 1.00 0.00 C ATOM 468 O ILE A 27 -10.548 12.011 -14.531 1.00 0.00 O ATOM 469 CB ILE A 27 -9.561 9.019 -14.393 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.734 8.432 -12.979 1.00 0.00 C ATOM 471 CG2 ILE A 27 -8.904 7.989 -15.322 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.734 7.275 -12.890 1.00 0.00 C ATOM 0 H ILE A 27 -7.332 9.474 -13.190 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.601 10.626 -15.455 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.562 9.244 -14.763 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.764 8.086 -12.622 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.056 9.227 -12.306 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.464 7.054 -15.283 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.903 8.369 -16.344 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.878 7.811 -15.000 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.793 6.923 -11.860 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.717 7.618 -13.213 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.405 6.459 -13.534 1.00 0.00 H new ATOM 484 N LYS A 28 -9.461 11.876 -12.558 1.00 0.00 N ATOM 485 CA LYS A 28 -10.142 12.984 -11.854 1.00 0.00 C ATOM 486 C LYS A 28 -9.915 14.357 -12.515 1.00 0.00 C ATOM 487 O LYS A 28 -8.751 14.740 -12.775 1.00 0.00 O ATOM 488 CB LYS A 28 -9.726 12.995 -10.370 1.00 0.00 C ATOM 489 CG LYS A 28 -10.559 12.002 -9.542 1.00 0.00 C ATOM 490 CD LYS A 28 -9.957 11.762 -8.147 1.00 0.00 C ATOM 491 CE LYS A 28 -10.791 10.752 -7.346 1.00 0.00 C ATOM 492 NZ LYS A 28 -12.000 11.373 -6.740 1.00 0.00 N ATOM 493 OXT LYS A 28 -10.921 15.066 -12.750 1.00 0.00 O ATOM 0 H LYS A 28 -8.775 11.406 -11.967 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.214 12.802 -11.925 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.669 12.743 -10.286 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.847 14.000 -9.965 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.575 12.382 -9.437 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.626 11.054 -10.075 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.936 11.395 -8.248 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.905 12.706 -7.604 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.094 9.935 -8.000 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.175 10.318 -6.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.531 10.653 -6.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.712 12.136 -6.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.603 11.764 -7.492 1.00 0.00 H new