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=-0.0077) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 124:sc= 0.0679 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,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 4.516 -10.463 10.497 1.00 0.00 N ATOM 84 CA LEU A 6 3.211 -11.072 10.218 1.00 0.00 C ATOM 85 C LEU A 6 2.238 -10.079 9.543 1.00 0.00 C ATOM 86 O LEU A 6 1.485 -10.453 8.639 1.00 0.00 O ATOM 87 CB LEU A 6 2.617 -11.592 11.538 1.00 0.00 C ATOM 88 CG LEU A 6 3.447 -12.717 12.184 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.079 -12.855 13.660 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.208 -14.062 11.493 1.00 0.00 C ATOM 0 HA LEU A 6 3.355 -11.895 9.518 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.534 -10.763 12.241 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.606 -11.957 11.354 1.00 0.00 H new ATOM 0 HG LEU A 6 4.498 -12.449 12.077 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.670 -13.653 14.109 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.284 -11.917 14.175 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.019 -13.094 13.750 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.810 -14.831 11.976 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.153 -14.327 11.567 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.490 -13.987 10.443 1.00 0.00 H new ATOM 102 N GLU A 7 2.256 -8.805 9.955 1.00 0.00 N ATOM 103 CA GLU A 7 1.471 -7.711 9.353 1.00 0.00 C ATOM 104 C GLU A 7 2.029 -7.213 8.004 1.00 0.00 C ATOM 105 O GLU A 7 1.434 -6.333 7.388 1.00 0.00 O ATOM 106 CB GLU A 7 1.349 -6.543 10.346 1.00 0.00 C ATOM 107 CG GLU A 7 0.429 -6.885 11.528 1.00 0.00 C ATOM 108 CD GLU A 7 0.259 -5.724 12.531 1.00 0.00 C ATOM 109 OE1 GLU A 7 0.982 -4.700 12.454 1.00 0.00 O ATOM 110 OE2 GLU A 7 -0.621 -5.835 13.420 1.00 0.00 O ATOM 0 H GLU A 7 2.832 -8.495 10.738 1.00 0.00 H new ATOM 0 HA GLU A 7 0.485 -8.123 9.136 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.338 -6.281 10.721 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.962 -5.666 9.828 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.551 -7.170 11.145 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.831 -7.752 12.052 1.00 0.00 H new ATOM 117 N LEU A 8 3.139 -7.764 7.506 1.00 0.00 N ATOM 118 CA LEU A 8 3.785 -7.371 6.250 1.00 0.00 C ATOM 119 C LEU A 8 2.800 -7.337 5.067 1.00 0.00 C ATOM 120 O LEU A 8 2.893 -6.450 4.225 1.00 0.00 O ATOM 121 CB LEU A 8 4.987 -8.305 5.976 1.00 0.00 C ATOM 122 CG LEU A 8 6.331 -7.588 5.741 1.00 0.00 C ATOM 123 CD1 LEU A 8 6.858 -6.867 6.982 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.387 -8.622 5.344 1.00 0.00 C ATOM 0 H LEU A 8 3.629 -8.521 7.982 1.00 0.00 H new ATOM 0 HA LEU A 8 4.150 -6.349 6.357 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.099 -8.985 6.820 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.761 -8.916 5.102 1.00 0.00 H new ATOM 0 HG LEU A 8 6.151 -6.848 4.961 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.806 -6.384 6.747 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.136 -6.114 7.299 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.008 -7.588 7.786 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.341 -8.122 5.176 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.497 -9.355 6.143 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.076 -9.127 4.429 1.00 0.00 H new ATOM 136 N ASP A 9 1.819 -8.247 5.028 1.00 0.00 N ATOM 137 CA ASP A 9 0.740 -8.296 4.030 1.00 0.00 C ATOM 138 C ASP A 9 -0.174 -7.053 4.075 1.00 0.00 C ATOM 139 O ASP A 9 -0.578 -6.537 3.030 1.00 0.00 O ATOM 140 CB ASP A 9 -0.088 -9.575 4.248 1.00 0.00 C ATOM 141 CG ASP A 9 0.685 -10.843 3.844 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.482 -11.361 4.661 1.00 0.00 O ATOM 143 OD2 ASP A 9 0.485 -11.334 2.706 1.00 0.00 O ATOM 0 H ASP A 9 1.751 -8.998 5.715 1.00 0.00 H new ATOM 0 HA ASP A 9 1.201 -8.305 3.042 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.375 -9.645 5.297 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.009 -9.513 3.669 1.00 0.00 H new ATOM 148 N LYS A 10 -0.488 -6.540 5.275 1.00 0.00 N ATOM 149 CA LYS A 10 -1.258 -5.300 5.505 1.00 0.00 C ATOM 150 C LYS A 10 -0.473 -4.092 4.992 1.00 0.00 C ATOM 151 O LYS A 10 -1.022 -3.246 4.283 1.00 0.00 O ATOM 152 CB LYS A 10 -1.637 -5.208 7.004 1.00 0.00 C ATOM 153 CG LYS A 10 -2.244 -3.886 7.515 1.00 0.00 C ATOM 154 CD LYS A 10 -1.178 -2.876 7.993 1.00 0.00 C ATOM 155 CE LYS A 10 -1.745 -1.830 8.967 1.00 0.00 C ATOM 156 NZ LYS A 10 -2.247 -0.611 8.280 1.00 0.00 N ATOM 0 H LYS A 10 -0.204 -6.991 6.145 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.191 -5.312 4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.347 -6.007 7.219 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.740 -5.412 7.589 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.835 -3.433 6.719 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.927 -4.100 8.337 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.365 -3.415 8.479 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.752 -2.368 7.128 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.557 -2.278 9.541 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.970 -1.546 9.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.617 0.058 8.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.469 -0.164 7.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.007 -0.873 7.620 1.00 0.00 H new ATOM 170 N TRP A 11 0.826 -4.032 5.295 1.00 0.00 N ATOM 171 CA TRP A 11 1.729 -2.984 4.801 1.00 0.00 C ATOM 172 C TRP A 11 2.027 -3.070 3.299 1.00 0.00 C ATOM 173 O TRP A 11 2.223 -2.034 2.662 1.00 0.00 O ATOM 174 CB TRP A 11 3.028 -2.994 5.606 1.00 0.00 C ATOM 175 CG TRP A 11 2.839 -2.608 7.039 1.00 0.00 C ATOM 176 CD1 TRP A 11 2.800 -3.455 8.093 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.617 -1.273 7.583 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.549 -2.737 9.250 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.425 -1.387 8.991 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.550 0.019 7.020 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.170 -0.272 9.804 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.314 1.148 7.832 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.117 1.004 9.218 1.00 0.00 C ATOM 0 H TRP A 11 1.287 -4.715 5.896 1.00 0.00 H new ATOM 0 HA TRP A 11 1.206 -2.038 4.943 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.468 -3.990 5.560 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.739 -2.310 5.143 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.942 -4.524 8.040 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.466 -3.154 10.177 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.681 0.145 5.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.016 -0.393 10.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.284 2.131 7.386 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.925 1.873 9.830 1.00 0.00 H new ATOM 194 N ALA A 12 2.005 -4.270 2.712 1.00 0.00 N ATOM 195 CA ALA A 12 2.225 -4.487 1.283 1.00 0.00 C ATOM 196 C ALA A 12 1.225 -3.684 0.438 1.00 0.00 C ATOM 197 O ALA A 12 1.609 -3.030 -0.531 1.00 0.00 O ATOM 198 CB ALA A 12 2.167 -5.987 0.954 1.00 0.00 C ATOM 0 H ALA A 12 1.830 -5.132 3.228 1.00 0.00 H new ATOM 0 HA ALA A 12 3.222 -4.125 1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.333 -6.132 -0.114 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.939 -6.513 1.516 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.188 -6.382 1.226 1.00 0.00 H new ATOM 204 N SER A 13 -0.051 -3.682 0.837 1.00 0.00 N ATOM 205 CA SER A 13 -1.101 -2.900 0.176 1.00 0.00 C ATOM 206 C SER A 13 -1.027 -1.395 0.494 1.00 0.00 C ATOM 207 O SER A 13 -1.405 -0.576 -0.344 1.00 0.00 O ATOM 208 CB SER A 13 -2.479 -3.464 0.547 1.00 0.00 C ATOM 209 OG SER A 13 -3.347 -3.393 -0.572 1.00 0.00 O ATOM 0 H SER A 13 -0.386 -4.226 1.632 1.00 0.00 H new ATOM 0 HA SER A 13 -0.941 -2.991 -0.898 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.381 -4.498 0.877 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.899 -2.901 1.381 1.00 0.00 H new ATOM 0 HG SER A 13 -4.224 -3.756 -0.329 1.00 0.00 H new ATOM 215 N LEU A 14 -0.494 -1.002 1.663 1.00 0.00 N ATOM 216 CA LEU A 14 -0.296 0.402 2.044 1.00 0.00 C ATOM 217 C LEU A 14 0.698 1.105 1.109 1.00 0.00 C ATOM 218 O LEU A 14 0.345 2.124 0.517 1.00 0.00 O ATOM 219 CB LEU A 14 0.096 0.503 3.534 1.00 0.00 C ATOM 220 CG LEU A 14 0.453 1.944 3.968 1.00 0.00 C ATOM 221 CD1 LEU A 14 -0.071 2.238 5.373 1.00 0.00 C ATOM 222 CD2 LEU A 14 1.969 2.199 3.939 1.00 0.00 C ATOM 0 H LEU A 14 -0.185 -1.661 2.378 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.239 0.935 1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.729 0.139 4.147 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.948 -0.150 3.725 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.025 2.609 3.249 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.193 3.257 5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.155 2.127 5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.375 1.539 6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.172 3.223 4.251 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.467 1.507 4.618 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.344 2.047 2.927 1.00 0.00 H new ATOM 234 N TRP A 15 1.922 0.587 0.943 1.00 0.00 N ATOM 235 CA TRP A 15 2.876 1.200 0.010 1.00 0.00 C ATOM 236 C TRP A 15 2.429 1.016 -1.453 1.00 0.00 C ATOM 237 O TRP A 15 2.642 1.903 -2.280 1.00 0.00 O ATOM 238 CB TRP A 15 4.300 0.703 0.262 1.00 0.00 C ATOM 239 CG TRP A 15 4.622 -0.626 -0.331 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.573 -1.813 0.307 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.985 -0.920 -1.712 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.896 -2.824 -0.583 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.114 -2.331 -1.853 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.168 -0.131 -2.867 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.397 -2.935 -3.087 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.460 -0.724 -4.110 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.570 -2.123 -4.223 1.00 0.00 C ATOM 0 H TRP A 15 2.270 -0.238 1.431 1.00 0.00 H new ATOM 0 HA TRP A 15 2.887 2.274 0.196 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.000 1.439 -0.134 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.465 0.653 1.338 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.322 -1.953 1.348 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.964 -3.810 -0.331 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.083 0.943 -2.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.481 -4.009 -3.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.600 -0.102 -4.982 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.787 -2.573 -5.181 1.00 0.00 H new ATOM 258 N ASN A 16 1.766 -0.099 -1.786 1.00 0.00 N ATOM 259 CA ASN A 16 1.220 -0.335 -3.128 1.00 0.00 C ATOM 260 C ASN A 16 0.121 0.683 -3.510 1.00 0.00 C ATOM 261 O ASN A 16 0.016 1.041 -4.684 1.00 0.00 O ATOM 262 CB ASN A 16 0.707 -1.777 -3.217 1.00 0.00 C ATOM 263 CG ASN A 16 0.190 -2.140 -4.597 1.00 0.00 C ATOM 264 OD1 ASN A 16 -0.979 -1.983 -4.922 1.00 0.00 O ATOM 265 ND2 ASN A 16 1.047 -2.661 -5.443 1.00 0.00 N ATOM 0 H ASN A 16 1.593 -0.863 -1.132 1.00 0.00 H new ATOM 0 HA ASN A 16 2.021 -0.191 -3.853 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.512 -2.460 -2.946 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.091 -1.918 -2.488 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.739 -2.937 -6.376 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.021 -2.790 -5.168 1.00 0.00 H new ATOM 272 N TRP A 17 -0.656 1.212 -2.550 1.00 0.00 N ATOM 273 CA TRP A 17 -1.648 2.263 -2.821 1.00 0.00 C ATOM 274 C TRP A 17 -1.033 3.493 -3.501 1.00 0.00 C ATOM 275 O TRP A 17 -1.637 4.030 -4.423 1.00 0.00 O ATOM 276 CB TRP A 17 -2.441 2.658 -1.568 1.00 0.00 C ATOM 277 CG TRP A 17 -2.949 4.074 -1.552 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.852 4.622 -2.401 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.468 5.176 -0.729 1.00 0.00 C ATOM 280 NE1 TRP A 17 -4.024 5.960 -2.096 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.179 6.360 -1.084 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.457 5.301 0.243 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.930 7.599 -0.475 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -1.213 6.533 0.880 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.945 7.680 0.524 1.00 0.00 C ATOM 0 H TRP A 17 -0.614 0.925 -1.572 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.355 1.827 -3.527 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.291 1.983 -1.467 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.808 2.506 -0.694 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.360 4.094 -3.195 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.693 6.574 -2.562 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.860 4.440 0.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.486 8.477 -0.769 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.457 6.598 1.649 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.751 8.621 1.017 1.00 0.00 H new ATOM 296 N PHE A 18 0.187 3.899 -3.139 1.00 0.00 N ATOM 297 CA PHE A 18 0.897 5.015 -3.787 1.00 0.00 C ATOM 298 C PHE A 18 1.064 4.820 -5.304 1.00 0.00 C ATOM 299 O PHE A 18 1.281 5.786 -6.031 1.00 0.00 O ATOM 300 CB PHE A 18 2.265 5.222 -3.131 1.00 0.00 C ATOM 301 CG PHE A 18 2.221 5.703 -1.696 1.00 0.00 C ATOM 302 CD1 PHE A 18 1.969 4.777 -0.672 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.458 7.051 -1.377 1.00 0.00 C ATOM 304 CE1 PHE A 18 1.988 5.181 0.673 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.467 7.464 -0.031 1.00 0.00 C ATOM 306 CZ PHE A 18 2.243 6.526 0.994 1.00 0.00 C ATOM 0 H PHE A 18 0.716 3.463 -2.384 1.00 0.00 H new ATOM 0 HA PHE A 18 0.281 5.903 -3.648 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.814 4.281 -3.166 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.829 5.943 -3.723 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.759 3.747 -0.920 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.633 7.770 -2.164 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.807 4.461 1.458 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.646 8.500 0.215 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.267 6.839 2.027 1.00 0.00 H new ATOM 316 N ASN A 19 1.021 3.576 -5.786 1.00 0.00 N ATOM 317 CA ASN A 19 1.058 3.250 -7.206 1.00 0.00 C ATOM 318 C ASN A 19 -0.303 3.517 -7.904 1.00 0.00 C ATOM 319 O ASN A 19 -0.351 4.230 -8.910 1.00 0.00 O ATOM 320 CB ASN A 19 1.541 1.800 -7.338 1.00 0.00 C ATOM 321 CG ASN A 19 2.281 1.588 -8.647 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.721 1.190 -9.659 1.00 0.00 O ATOM 323 ND2 ASN A 19 3.566 1.875 -8.673 1.00 0.00 N ATOM 0 H ASN A 19 0.958 2.754 -5.185 1.00 0.00 H new ATOM 0 HA ASN A 19 1.757 3.904 -7.728 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.196 1.554 -6.502 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.688 1.123 -7.285 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.096 1.766 -9.538 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.032 2.207 -7.828 1.00 0.00 H new ATOM 330 N ILE A 20 -1.423 3.024 -7.343 1.00 0.00 N ATOM 331 CA ILE A 20 -2.781 3.247 -7.880 1.00 0.00 C ATOM 332 C ILE A 20 -3.351 4.640 -7.563 1.00 0.00 C ATOM 333 O ILE A 20 -4.181 5.140 -8.316 1.00 0.00 O ATOM 334 CB ILE A 20 -3.754 2.114 -7.487 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.054 2.148 -8.334 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.094 2.142 -5.991 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.345 0.819 -9.040 1.00 0.00 C ATOM 0 H ILE A 20 -1.412 2.455 -6.497 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.674 3.219 -8.964 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.235 1.179 -7.698 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.895 2.402 -7.688 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.975 2.939 -9.080 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.781 1.328 -5.759 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.181 2.024 -5.408 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.562 3.094 -5.742 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.266 0.907 -9.616 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.521 0.575 -9.710 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.455 0.029 -8.297 1.00 0.00 H new ATOM 349 N THR A 21 -2.873 5.333 -6.524 1.00 0.00 N ATOM 350 CA THR A 21 -3.278 6.719 -6.202 1.00 0.00 C ATOM 351 C THR A 21 -3.062 7.663 -7.389 1.00 0.00 C ATOM 352 O THR A 21 -3.816 8.616 -7.579 1.00 0.00 O ATOM 353 CB THR A 21 -2.595 7.236 -4.931 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.407 8.203 -4.299 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.236 7.880 -5.176 1.00 0.00 C ATOM 0 H THR A 21 -2.188 4.950 -5.873 1.00 0.00 H new ATOM 0 HA THR A 21 -4.349 6.698 -5.999 1.00 0.00 H new ATOM 0 HB THR A 21 -2.447 6.353 -4.309 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.586 7.927 -3.376 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.818 8.220 -4.228 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.564 7.151 -5.628 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.352 8.731 -5.847 1.00 0.00 H new ATOM 363 N ASN A 22 -2.065 7.366 -8.235 1.00 0.00 N ATOM 364 CA ASN A 22 -1.813 8.123 -9.454 1.00 0.00 C ATOM 365 C ASN A 22 -2.934 7.922 -10.493 1.00 0.00 C ATOM 366 O ASN A 22 -3.232 8.871 -11.205 1.00 0.00 O ATOM 367 CB ASN A 22 -0.451 7.741 -10.060 1.00 0.00 C ATOM 368 CG ASN A 22 0.742 8.014 -9.155 1.00 0.00 C ATOM 369 OD1 ASN A 22 1.550 7.140 -8.878 1.00 0.00 O ATOM 370 ND2 ASN A 22 0.926 9.232 -8.691 1.00 0.00 N ATOM 0 H ASN A 22 -1.415 6.594 -8.087 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.795 9.178 -9.183 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.464 6.681 -10.312 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.316 8.289 -10.993 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.736 9.438 -8.107 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.258 9.970 -8.916 1.00 0.00 H new ATOM 377 N TRP A 23 -3.569 6.743 -10.574 1.00 0.00 N ATOM 378 CA TRP A 23 -4.620 6.399 -11.540 1.00 0.00 C ATOM 379 C TRP A 23 -5.890 7.206 -11.300 1.00 0.00 C ATOM 380 O TRP A 23 -6.319 7.955 -12.174 1.00 0.00 O ATOM 381 CB TRP A 23 -4.957 4.902 -11.498 1.00 0.00 C ATOM 382 CG TRP A 23 -3.876 3.969 -11.942 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.641 3.869 -11.409 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.933 2.979 -13.007 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.914 2.913 -12.095 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.667 2.330 -13.094 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.940 2.561 -13.900 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.406 1.328 -14.042 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -4.697 1.548 -14.846 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.431 0.936 -14.923 1.00 0.00 C ATOM 0 H TRP A 23 -3.354 5.972 -9.941 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.226 6.646 -12.526 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.236 4.642 -10.477 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.835 4.731 -12.121 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.275 4.448 -10.574 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.945 2.670 -11.889 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.914 3.026 -13.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.432 0.864 -14.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.485 1.238 -15.516 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.247 0.166 -15.658 1.00 0.00 H new ATOM 401 N LEU A 24 -6.476 7.070 -10.105 1.00 0.00 N ATOM 402 CA LEU A 24 -7.647 7.844 -9.679 1.00 0.00 C ATOM 403 C LEU A 24 -7.411 9.357 -9.808 1.00 0.00 C ATOM 404 O LEU A 24 -8.200 10.036 -10.460 1.00 0.00 O ATOM 405 CB LEU A 24 -8.121 7.419 -8.279 1.00 0.00 C ATOM 406 CG LEU A 24 -7.023 7.268 -7.203 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.258 8.204 -6.019 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.951 5.812 -6.741 1.00 0.00 C ATOM 0 H LEU A 24 -6.147 6.412 -9.399 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.466 7.614 -10.361 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.847 8.151 -7.927 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.645 6.468 -8.369 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.069 7.550 -7.647 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.465 8.068 -5.284 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.257 9.237 -6.366 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.220 7.976 -5.560 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.175 5.709 -5.982 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.912 5.516 -6.320 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.714 5.172 -7.591 1.00 0.00 H new ATOM 420 N TRP A 25 -6.297 9.886 -9.291 1.00 0.00 N ATOM 421 CA TRP A 25 -5.936 11.302 -9.455 1.00 0.00 C ATOM 422 C TRP A 25 -5.737 11.715 -10.934 1.00 0.00 C ATOM 423 O TRP A 25 -6.119 12.824 -11.309 1.00 0.00 O ATOM 424 CB TRP A 25 -4.686 11.593 -8.623 1.00 0.00 C ATOM 425 CG TRP A 25 -4.011 12.894 -8.914 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.501 14.131 -8.667 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.729 13.087 -9.573 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.602 15.077 -9.132 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.490 14.487 -9.698 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.756 12.209 -10.093 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.328 14.992 -10.301 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.581 12.704 -10.691 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.365 14.092 -10.794 1.00 0.00 C ATOM 0 H TRP A 25 -5.621 9.348 -8.748 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.771 11.905 -9.098 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.960 11.573 -7.568 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.969 10.788 -8.782 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.443 14.346 -8.184 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.744 16.085 -9.064 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.914 11.142 -10.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.175 16.058 -10.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.158 12.016 -11.073 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.539 14.465 -11.251 1.00 0.00 H new ATOM 444 N TYR A 26 -5.191 10.841 -11.788 1.00 0.00 N ATOM 445 CA TYR A 26 -5.046 11.073 -13.229 1.00 0.00 C ATOM 446 C TYR A 26 -6.408 11.262 -13.929 1.00 0.00 C ATOM 447 O TYR A 26 -6.580 12.232 -14.673 1.00 0.00 O ATOM 448 CB TYR A 26 -4.228 9.940 -13.879 1.00 0.00 C ATOM 449 CG TYR A 26 -4.549 9.654 -15.333 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.053 10.481 -16.358 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.401 8.578 -15.644 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.414 10.232 -17.697 1.00 0.00 C ATOM 453 CE2 TYR A 26 -5.746 8.311 -16.980 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.262 9.145 -18.012 1.00 0.00 C ATOM 455 OH TYR A 26 -5.636 8.909 -19.300 1.00 0.00 O ATOM 0 H TYR A 26 -4.831 9.935 -11.490 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.500 12.007 -13.359 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.170 10.189 -13.801 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.384 9.027 -13.304 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.397 11.305 -16.119 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.791 7.955 -14.853 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.043 10.872 -18.484 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.380 7.470 -17.217 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.218 8.122 -19.332 1.00 0.00 H new ATOM 465 N ILE A 27 -7.373 10.352 -13.714 1.00 0.00 N ATOM 466 CA ILE A 27 -8.709 10.440 -14.340 1.00 0.00 C ATOM 467 C ILE A 27 -9.601 11.547 -13.737 1.00 0.00 C ATOM 468 O ILE A 27 -10.479 12.067 -14.435 1.00 0.00 O ATOM 469 CB ILE A 27 -9.461 9.086 -14.342 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.649 8.488 -12.935 1.00 0.00 C ATOM 471 CG2 ILE A 27 -8.788 8.066 -15.271 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.632 7.316 -12.868 1.00 0.00 C ATOM 0 H ILE A 27 -7.254 9.541 -13.108 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.506 10.716 -15.375 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.457 9.308 -14.726 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.680 8.154 -12.564 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -9.994 9.274 -12.263 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.344 7.129 -15.246 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.776 8.454 -16.290 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.765 7.890 -14.938 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.702 6.958 -11.841 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.615 7.646 -13.205 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.280 6.509 -13.510 1.00 0.00 H new ATOM 484 N LYS A 28 -9.387 11.919 -12.467 1.00 0.00 N ATOM 485 CA LYS A 28 -10.065 13.021 -11.748 1.00 0.00 C ATOM 486 C LYS A 28 -9.821 14.410 -12.370 1.00 0.00 C ATOM 487 O LYS A 28 -8.721 14.679 -12.904 1.00 0.00 O ATOM 488 CB LYS A 28 -9.657 12.996 -10.261 1.00 0.00 C ATOM 489 CG LYS A 28 -10.483 11.978 -9.454 1.00 0.00 C ATOM 490 CD LYS A 28 -9.861 11.714 -8.072 1.00 0.00 C ATOM 491 CE LYS A 28 -10.585 10.589 -7.314 1.00 0.00 C ATOM 492 NZ LYS A 28 -11.897 11.025 -6.768 1.00 0.00 N ATOM 493 OXT LYS A 28 -10.752 15.246 -12.301 1.00 0.00 O ATOM 0 H LYS A 28 -8.704 11.440 -11.880 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.138 12.850 -11.839 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.598 12.750 -10.180 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.787 13.990 -9.832 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.500 12.350 -9.331 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.550 11.042 -10.008 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.810 11.451 -8.193 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.894 12.629 -7.480 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.737 9.743 -7.984 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.953 10.240 -6.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.345 10.232 -6.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.753 11.815 -6.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.512 11.333 -7.548 1.00 0.00 H new