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=-0.0076) USER MOD Single : A 19 ASN : amide:sc= -0.0636 X(o=-0.064,f=-0.55) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.037) 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 4.449 -10.265 10.514 1.00 0.00 N ATOM 84 CA LEU A 6 3.156 -10.879 10.186 1.00 0.00 C ATOM 85 C LEU A 6 2.203 -9.855 9.542 1.00 0.00 C ATOM 86 O LEU A 6 1.411 -10.203 8.666 1.00 0.00 O ATOM 87 CB LEU A 6 2.533 -11.476 11.463 1.00 0.00 C ATOM 88 CG LEU A 6 3.374 -12.596 12.109 1.00 0.00 C ATOM 89 CD1 LEU A 6 2.874 -12.870 13.528 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.294 -13.899 11.311 1.00 0.00 C ATOM 0 HA LEU A 6 3.319 -11.676 9.460 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.389 -10.678 12.192 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.546 -11.870 11.223 1.00 0.00 H new ATOM 0 HG LEU A 6 4.409 -12.255 12.123 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.472 -13.662 13.978 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.963 -11.963 14.127 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.830 -13.180 13.492 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.900 -14.662 11.799 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.258 -14.234 11.264 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.667 -13.731 10.301 1.00 0.00 H new ATOM 102 N GLU A 7 2.301 -8.582 9.938 1.00 0.00 N ATOM 103 CA GLU A 7 1.549 -7.459 9.359 1.00 0.00 C ATOM 104 C GLU A 7 2.136 -6.954 8.025 1.00 0.00 C ATOM 105 O GLU A 7 1.564 -6.057 7.410 1.00 0.00 O ATOM 106 CB GLU A 7 1.428 -6.301 10.367 1.00 0.00 C ATOM 107 CG GLU A 7 0.644 -6.702 11.624 1.00 0.00 C ATOM 108 CD GLU A 7 0.209 -5.461 12.426 1.00 0.00 C ATOM 109 OE1 GLU A 7 0.978 -4.993 13.301 1.00 0.00 O ATOM 110 OE2 GLU A 7 -0.911 -4.944 12.190 1.00 0.00 O ATOM 0 H GLU A 7 2.924 -8.294 10.693 1.00 0.00 H new ATOM 0 HA GLU A 7 0.555 -7.845 9.135 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.425 -5.967 10.655 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.934 -5.455 9.888 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.235 -7.281 11.339 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.261 -7.346 12.251 1.00 0.00 H new ATOM 117 N LEU A 8 3.237 -7.530 7.523 1.00 0.00 N ATOM 118 CA LEU A 8 3.837 -7.187 6.224 1.00 0.00 C ATOM 119 C LEU A 8 2.813 -7.165 5.076 1.00 0.00 C ATOM 120 O LEU A 8 2.889 -6.283 4.229 1.00 0.00 O ATOM 121 CB LEU A 8 4.988 -8.161 5.896 1.00 0.00 C ATOM 122 CG LEU A 8 6.401 -7.548 5.860 1.00 0.00 C ATOM 123 CD1 LEU A 8 6.766 -6.819 7.152 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.418 -8.669 5.630 1.00 0.00 C ATOM 0 H LEU A 8 3.746 -8.262 8.018 1.00 0.00 H new ATOM 0 HA LEU A 8 4.227 -6.173 6.315 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.980 -8.963 6.634 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.786 -8.617 4.927 1.00 0.00 H new ATOM 0 HG LEU A 8 6.417 -6.815 5.053 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.772 -6.409 7.066 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.057 -6.009 7.325 1.00 0.00 H new ATOM 0 HD13 LEU A 8 6.729 -7.518 7.987 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.423 -8.248 5.602 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.350 -9.394 6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.206 -9.164 4.682 1.00 0.00 H new ATOM 136 N ASP A 9 1.835 -8.077 5.060 1.00 0.00 N ATOM 137 CA ASP A 9 0.744 -8.086 4.069 1.00 0.00 C ATOM 138 C ASP A 9 -0.156 -6.835 4.153 1.00 0.00 C ATOM 139 O ASP A 9 -0.586 -6.311 3.121 1.00 0.00 O ATOM 140 CB ASP A 9 -0.101 -9.363 4.221 1.00 0.00 C ATOM 141 CG ASP A 9 0.611 -10.644 3.742 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.428 -10.591 2.790 1.00 0.00 O ATOM 143 OD2 ASP A 9 0.319 -11.731 4.296 1.00 0.00 O ATOM 0 H ASP A 9 1.774 -8.837 5.738 1.00 0.00 H new ATOM 0 HA ASP A 9 1.212 -8.070 3.084 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.376 -9.482 5.269 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.028 -9.243 3.660 1.00 0.00 H new ATOM 148 N LYS A 10 -0.426 -6.325 5.365 1.00 0.00 N ATOM 149 CA LYS A 10 -1.178 -5.078 5.599 1.00 0.00 C ATOM 150 C LYS A 10 -0.395 -3.891 5.026 1.00 0.00 C ATOM 151 O LYS A 10 -0.959 -3.050 4.324 1.00 0.00 O ATOM 152 CB LYS A 10 -1.513 -4.938 7.106 1.00 0.00 C ATOM 153 CG LYS A 10 -2.146 -3.593 7.516 1.00 0.00 C ATOM 154 CD LYS A 10 -1.099 -2.559 7.976 1.00 0.00 C ATOM 155 CE LYS A 10 -1.652 -1.128 7.943 1.00 0.00 C ATOM 156 NZ LYS A 10 -1.970 -0.599 9.297 1.00 0.00 N ATOM 0 H LYS A 10 -0.122 -6.776 6.228 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.134 -5.101 5.076 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.193 -5.742 7.387 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.597 -5.080 7.680 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.705 -3.187 6.673 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.861 -3.763 8.321 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.773 -2.799 8.988 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.220 -2.623 7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.924 -0.473 7.464 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.552 -1.106 7.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.339 0.370 9.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.686 -1.205 9.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.108 -0.592 9.878 1.00 0.00 H new ATOM 170 N TRP A 11 0.915 -3.838 5.285 1.00 0.00 N ATOM 171 CA TRP A 11 1.806 -2.788 4.774 1.00 0.00 C ATOM 172 C TRP A 11 2.091 -2.890 3.272 1.00 0.00 C ATOM 173 O TRP A 11 2.277 -1.862 2.619 1.00 0.00 O ATOM 174 CB TRP A 11 3.115 -2.782 5.566 1.00 0.00 C ATOM 175 CG TRP A 11 2.948 -2.385 6.999 1.00 0.00 C ATOM 176 CD1 TRP A 11 2.940 -3.222 8.061 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.738 -1.047 7.540 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.692 -2.499 9.214 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.561 -1.151 8.951 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.681 0.245 6.976 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.317 -0.031 9.761 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.459 1.380 7.782 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.267 1.243 9.170 1.00 0.00 C ATOM 0 H TRP A 11 1.393 -4.530 5.862 1.00 0.00 H new ATOM 0 HA TRP A 11 1.278 -1.845 4.913 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.560 -3.776 5.523 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.816 -2.098 5.088 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.102 -4.289 8.016 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.615 -2.912 10.144 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.809 0.366 5.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.170 -0.147 10.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.436 2.361 7.332 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.082 2.115 9.779 1.00 0.00 H new ATOM 194 N ALA A 12 2.072 -4.098 2.703 1.00 0.00 N ATOM 195 CA ALA A 12 2.273 -4.340 1.277 1.00 0.00 C ATOM 196 C ALA A 12 1.254 -3.561 0.430 1.00 0.00 C ATOM 197 O ALA A 12 1.622 -2.932 -0.560 1.00 0.00 O ATOM 198 CB ALA A 12 2.224 -5.846 0.986 1.00 0.00 C ATOM 0 H ALA A 12 1.913 -4.953 3.236 1.00 0.00 H new ATOM 0 HA ALA A 12 3.261 -3.974 0.997 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.375 -6.016 -0.080 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.009 -6.351 1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.253 -6.242 1.283 1.00 0.00 H new ATOM 204 N SER A 13 -0.016 -3.548 0.849 1.00 0.00 N ATOM 205 CA SER A 13 -1.074 -2.775 0.187 1.00 0.00 C ATOM 206 C SER A 13 -0.987 -1.264 0.464 1.00 0.00 C ATOM 207 O SER A 13 -1.370 -0.464 -0.391 1.00 0.00 O ATOM 208 CB SER A 13 -2.450 -3.313 0.601 1.00 0.00 C ATOM 209 OG SER A 13 -3.308 -3.360 -0.527 1.00 0.00 O ATOM 0 H SER A 13 -0.341 -4.075 1.660 1.00 0.00 H new ATOM 0 HA SER A 13 -0.932 -2.900 -0.886 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.346 -4.309 1.032 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.883 -2.675 1.372 1.00 0.00 H new ATOM 0 HG SER A 13 -4.184 -3.706 -0.257 1.00 0.00 H new ATOM 215 N LEU A 14 -0.449 -0.843 1.620 1.00 0.00 N ATOM 216 CA LEU A 14 -0.248 0.570 1.969 1.00 0.00 C ATOM 217 C LEU A 14 0.744 1.249 1.019 1.00 0.00 C ATOM 218 O LEU A 14 0.390 2.248 0.400 1.00 0.00 O ATOM 219 CB LEU A 14 0.155 0.691 3.449 1.00 0.00 C ATOM 220 CG LEU A 14 0.580 2.116 3.882 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.141 2.365 5.325 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.097 2.321 3.761 1.00 0.00 C ATOM 0 H LEU A 14 -0.137 -1.485 2.348 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.189 1.106 1.842 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.683 0.371 4.068 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.978 0.004 3.646 1.00 0.00 H new ATOM 0 HG LEU A 14 0.094 2.827 3.214 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.441 3.368 5.629 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.943 2.273 5.397 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.612 1.632 5.980 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.354 3.333 4.074 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.613 1.602 4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.403 2.173 2.725 1.00 0.00 H new ATOM 234 N TRP A 15 1.971 0.733 0.876 1.00 0.00 N ATOM 235 CA TRP A 15 2.918 1.330 -0.075 1.00 0.00 C ATOM 236 C TRP A 15 2.463 1.123 -1.534 1.00 0.00 C ATOM 237 O TRP A 15 2.666 1.998 -2.374 1.00 0.00 O ATOM 238 CB TRP A 15 4.343 0.833 0.174 1.00 0.00 C ATOM 239 CG TRP A 15 4.657 -0.506 -0.405 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.609 -1.685 0.249 1.00 0.00 C ATOM 241 CD2 TRP A 15 5.002 -0.817 -1.786 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.918 -2.707 -0.633 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.123 -2.230 -1.911 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.173 -0.043 -2.952 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.388 -2.850 -3.141 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.445 -0.652 -4.191 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.549 -2.052 -4.289 1.00 0.00 C ATOM 0 H TRP A 15 2.325 -0.074 1.390 1.00 0.00 H new ATOM 0 HA TRP A 15 2.928 2.407 0.094 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.042 1.562 -0.236 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.515 0.796 1.250 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.368 -1.812 1.294 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.986 -3.690 -0.370 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.094 1.033 -2.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.467 -3.925 -3.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.575 -0.041 -5.072 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.752 -2.513 -5.244 1.00 0.00 H new ATOM 258 N ASN A 16 1.794 0.005 -1.844 1.00 0.00 N ATOM 259 CA ASN A 16 1.227 -0.247 -3.175 1.00 0.00 C ATOM 260 C ASN A 16 0.124 0.763 -3.560 1.00 0.00 C ATOM 261 O ASN A 16 0.006 1.103 -4.738 1.00 0.00 O ATOM 262 CB ASN A 16 0.714 -1.691 -3.235 1.00 0.00 C ATOM 263 CG ASN A 16 0.169 -2.073 -4.599 1.00 0.00 C ATOM 264 OD1 ASN A 16 -1.006 -1.924 -4.901 1.00 0.00 O ATOM 265 ND2 ASN A 16 1.011 -2.603 -5.455 1.00 0.00 N ATOM 0 H ASN A 16 1.631 -0.751 -1.179 1.00 0.00 H new ATOM 0 HA ASN A 16 2.018 -0.109 -3.912 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.525 -2.370 -2.971 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.068 -1.824 -2.488 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.686 -2.893 -6.377 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.990 -2.725 -5.198 1.00 0.00 H new ATOM 272 N TRP A 17 -0.641 1.303 -2.600 1.00 0.00 N ATOM 273 CA TRP A 17 -1.637 2.349 -2.868 1.00 0.00 C ATOM 274 C TRP A 17 -1.032 3.580 -3.557 1.00 0.00 C ATOM 275 O TRP A 17 -1.651 4.126 -4.466 1.00 0.00 O ATOM 276 CB TRP A 17 -2.423 2.742 -1.611 1.00 0.00 C ATOM 277 CG TRP A 17 -2.941 4.153 -1.593 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.880 4.680 -2.415 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.451 5.269 -0.793 1.00 0.00 C ATOM 280 NE1 TRP A 17 -4.072 6.013 -2.104 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.187 6.440 -1.139 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.419 5.414 0.154 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.931 7.689 -0.555 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -1.171 6.656 0.770 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.920 7.793 0.416 1.00 0.00 C ATOM 0 H TRP A 17 -0.587 1.028 -1.619 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.347 1.910 -3.569 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.267 2.061 -1.503 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.782 2.596 -0.741 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.399 4.141 -3.194 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.781 6.606 -2.535 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.809 4.561 0.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.502 8.558 -0.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.399 6.736 1.521 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.719 8.743 0.889 1.00 0.00 H new ATOM 296 N PHE A 18 0.199 3.975 -3.219 1.00 0.00 N ATOM 297 CA PHE A 18 0.907 5.076 -3.890 1.00 0.00 C ATOM 298 C PHE A 18 1.066 4.853 -5.401 1.00 0.00 C ATOM 299 O PHE A 18 1.300 5.799 -6.144 1.00 0.00 O ATOM 300 CB PHE A 18 2.278 5.301 -3.248 1.00 0.00 C ATOM 301 CG PHE A 18 2.240 5.803 -1.822 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.003 4.890 -0.784 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.469 7.158 -1.523 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.029 5.312 0.556 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.485 7.588 -0.183 1.00 0.00 C ATOM 306 CZ PHE A 18 2.278 6.662 0.857 1.00 0.00 C ATOM 0 H PHE A 18 0.737 3.540 -2.470 1.00 0.00 H new ATOM 0 HA PHE A 18 0.290 5.965 -3.761 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.833 4.363 -3.273 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.834 6.016 -3.855 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.799 3.855 -1.016 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.632 7.868 -2.321 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.858 4.602 1.351 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.656 8.629 0.048 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.311 6.989 1.886 1.00 0.00 H new ATOM 316 N ASN A 19 1.008 3.600 -5.870 1.00 0.00 N ATOM 317 CA ASN A 19 1.039 3.263 -7.289 1.00 0.00 C ATOM 318 C ASN A 19 -0.321 3.543 -7.970 1.00 0.00 C ATOM 319 O ASN A 19 -0.376 4.233 -8.988 1.00 0.00 O ATOM 320 CB ASN A 19 1.543 1.817 -7.432 1.00 0.00 C ATOM 321 CG ASN A 19 2.223 1.570 -8.772 1.00 0.00 C ATOM 322 OD1 ASN A 19 3.002 2.372 -9.269 1.00 0.00 O ATOM 323 ND2 ASN A 19 1.984 0.442 -9.402 1.00 0.00 N ATOM 0 H ASN A 19 0.937 2.784 -5.262 1.00 0.00 H new ATOM 0 HA ASN A 19 1.737 3.907 -7.824 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.243 1.598 -6.626 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.704 1.130 -7.321 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.445 0.247 -10.291 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.337 -0.238 -9.002 1.00 0.00 H new ATOM 330 N ILE A 20 -1.436 3.042 -7.402 1.00 0.00 N ATOM 331 CA ILE A 20 -2.801 3.258 -7.925 1.00 0.00 C ATOM 332 C ILE A 20 -3.376 4.655 -7.626 1.00 0.00 C ATOM 333 O ILE A 20 -4.218 5.133 -8.378 1.00 0.00 O ATOM 334 CB ILE A 20 -3.771 2.129 -7.509 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.078 2.147 -8.343 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.099 2.177 -6.010 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.379 0.808 -9.025 1.00 0.00 C ATOM 0 H ILE A 20 -1.414 2.470 -6.558 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.699 3.218 -9.009 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.252 1.193 -7.714 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.912 2.412 -7.693 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.006 2.926 -9.102 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.784 1.366 -5.761 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.181 2.067 -5.433 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.566 3.132 -5.770 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.306 0.889 -9.592 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.562 0.552 -9.700 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.483 0.030 -8.269 1.00 0.00 H new ATOM 349 N THR A 21 -2.896 5.375 -6.604 1.00 0.00 N ATOM 350 CA THR A 21 -3.328 6.759 -6.314 1.00 0.00 C ATOM 351 C THR A 21 -3.125 7.681 -7.518 1.00 0.00 C ATOM 352 O THR A 21 -3.904 8.609 -7.735 1.00 0.00 O ATOM 353 CB THR A 21 -2.661 7.326 -5.048 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.410 8.396 -4.513 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.260 7.866 -5.294 1.00 0.00 C ATOM 0 H THR A 21 -2.197 5.020 -5.952 1.00 0.00 H new ATOM 0 HA THR A 21 -4.399 6.715 -6.114 1.00 0.00 H new ATOM 0 HB THR A 21 -2.612 6.481 -4.361 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.965 8.737 -3.709 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.849 8.250 -4.360 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.622 7.066 -5.669 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.304 8.670 -6.029 1.00 0.00 H new ATOM 363 N ASN A 22 -2.122 7.390 -8.357 1.00 0.00 N ATOM 364 CA ASN A 22 -1.884 8.119 -9.593 1.00 0.00 C ATOM 365 C ASN A 22 -2.993 7.883 -10.629 1.00 0.00 C ATOM 366 O ASN A 22 -3.279 8.803 -11.382 1.00 0.00 O ATOM 367 CB ASN A 22 -0.507 7.754 -10.173 1.00 0.00 C ATOM 368 CG ASN A 22 0.631 8.349 -9.361 1.00 0.00 C ATOM 369 OD1 ASN A 22 1.035 7.832 -8.334 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.187 9.463 -9.781 1.00 0.00 N ATOM 0 H ASN A 22 -1.454 6.637 -8.189 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.895 9.182 -9.352 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.402 6.669 -10.202 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.442 8.109 -11.202 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.948 9.885 -9.249 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.858 9.905 -10.639 1.00 0.00 H new ATOM 377 N TRP A 23 -3.641 6.708 -10.667 1.00 0.00 N ATOM 378 CA TRP A 23 -4.705 6.348 -11.614 1.00 0.00 C ATOM 379 C TRP A 23 -5.971 7.162 -11.366 1.00 0.00 C ATOM 380 O TRP A 23 -6.409 7.903 -12.243 1.00 0.00 O ATOM 381 CB TRP A 23 -5.036 4.851 -11.542 1.00 0.00 C ATOM 382 CG TRP A 23 -3.957 3.917 -11.986 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.714 3.824 -11.465 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.023 2.914 -13.039 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.993 2.864 -12.152 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.756 2.267 -13.134 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.040 2.484 -13.915 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.504 1.255 -14.073 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -4.805 1.459 -14.852 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.539 0.848 -14.936 1.00 0.00 C ATOM 0 H TRP A 23 -3.429 5.954 -10.013 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.330 6.578 -12.611 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.299 4.607 -10.513 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.922 4.666 -12.150 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.340 4.410 -10.638 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.020 2.627 -11.957 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.014 2.948 -13.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.529 0.795 -14.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.600 1.140 -15.510 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.362 0.068 -15.662 1.00 0.00 H new ATOM 401 N LEU A 24 -6.542 7.043 -10.164 1.00 0.00 N ATOM 402 CA LEU A 24 -7.703 7.825 -9.726 1.00 0.00 C ATOM 403 C LEU A 24 -7.466 9.339 -9.867 1.00 0.00 C ATOM 404 O LEU A 24 -8.286 10.023 -10.475 1.00 0.00 O ATOM 405 CB LEU A 24 -8.169 7.398 -8.323 1.00 0.00 C ATOM 406 CG LEU A 24 -7.065 7.255 -7.254 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.293 8.206 -6.083 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.991 5.804 -6.782 1.00 0.00 C ATOM 0 H LEU A 24 -6.206 6.390 -9.456 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.531 7.602 -10.398 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.898 8.126 -7.968 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.688 6.443 -8.410 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.110 7.529 -7.703 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.497 8.078 -5.350 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.292 9.234 -6.444 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.254 7.986 -5.617 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.211 5.706 -6.027 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.949 5.512 -6.353 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.760 5.157 -7.629 1.00 0.00 H new ATOM 420 N TRP A 25 -6.341 9.867 -9.374 1.00 0.00 N ATOM 421 CA TRP A 25 -5.986 11.281 -9.560 1.00 0.00 C ATOM 422 C TRP A 25 -5.776 11.675 -11.040 1.00 0.00 C ATOM 423 O TRP A 25 -6.101 12.800 -11.418 1.00 0.00 O ATOM 424 CB TRP A 25 -4.749 11.599 -8.717 1.00 0.00 C ATOM 425 CG TRP A 25 -4.078 12.898 -9.026 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.572 14.136 -8.791 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.807 13.093 -9.710 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.688 15.081 -9.283 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.583 14.492 -9.864 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.835 12.216 -10.235 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.443 14.999 -10.505 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.682 12.713 -10.874 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.484 14.101 -11.008 1.00 0.00 C ATOM 0 H TRP A 25 -5.655 9.334 -8.839 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.831 11.882 -9.223 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.037 11.600 -7.666 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.025 10.795 -8.848 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.508 14.352 -8.298 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.835 16.089 -9.224 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.977 11.149 -10.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.303 16.065 -10.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.054 12.026 -11.263 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.403 14.476 -11.497 1.00 0.00 H new ATOM 444 N TYR A 26 -5.279 10.774 -11.895 1.00 0.00 N ATOM 445 CA TYR A 26 -5.134 10.998 -13.341 1.00 0.00 C ATOM 446 C TYR A 26 -6.498 11.195 -14.032 1.00 0.00 C ATOM 447 O TYR A 26 -6.674 12.171 -14.767 1.00 0.00 O ATOM 448 CB TYR A 26 -4.338 9.853 -13.995 1.00 0.00 C ATOM 449 CG TYR A 26 -4.663 9.558 -15.446 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.157 10.368 -16.480 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.501 8.468 -15.749 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.479 10.073 -17.820 1.00 0.00 C ATOM 453 CE2 TYR A 26 -5.812 8.159 -17.086 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.296 8.962 -18.129 1.00 0.00 C ATOM 455 OH TYR A 26 -5.583 8.676 -19.428 1.00 0.00 O ATOM 0 H TYR A 26 -4.960 9.852 -11.598 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.572 11.923 -13.474 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.276 10.088 -13.922 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.504 8.945 -13.415 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.525 11.212 -16.247 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.908 7.865 -14.950 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.100 10.699 -18.614 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.442 7.312 -17.315 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.155 7.881 -19.469 1.00 0.00 H new ATOM 465 N ILE A 27 -7.457 10.277 -13.824 1.00 0.00 N ATOM 466 CA ILE A 27 -8.786 10.356 -14.462 1.00 0.00 C ATOM 467 C ILE A 27 -9.672 11.485 -13.897 1.00 0.00 C ATOM 468 O ILE A 27 -10.502 12.027 -14.635 1.00 0.00 O ATOM 469 CB ILE A 27 -9.548 9.008 -14.435 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.728 8.435 -13.016 1.00 0.00 C ATOM 471 CG2 ILE A 27 -8.885 7.966 -15.345 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.691 7.249 -12.924 1.00 0.00 C ATOM 0 H ILE A 27 -7.337 9.467 -13.216 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.574 10.601 -15.503 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.544 9.231 -14.818 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.754 8.125 -12.637 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.087 9.229 -12.361 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.447 7.033 -15.300 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -8.873 8.334 -16.371 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.862 7.789 -15.011 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.755 6.912 -11.889 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.679 7.555 -13.268 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.325 6.434 -13.549 1.00 0.00 H new ATOM 484 N LYS A 28 -9.517 11.845 -12.614 1.00 0.00 N ATOM 485 CA LYS A 28 -10.285 12.906 -11.926 1.00 0.00 C ATOM 486 C LYS A 28 -9.740 14.332 -12.145 1.00 0.00 C ATOM 487 O LYS A 28 -10.512 15.291 -11.914 1.00 0.00 O ATOM 488 CB LYS A 28 -10.420 12.578 -10.427 1.00 0.00 C ATOM 489 CG LYS A 28 -11.309 11.344 -10.183 1.00 0.00 C ATOM 490 CD LYS A 28 -11.662 11.167 -8.695 1.00 0.00 C ATOM 491 CE LYS A 28 -11.454 9.731 -8.189 1.00 0.00 C ATOM 492 NZ LYS A 28 -12.393 8.755 -8.805 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.571 14.510 -12.556 1.00 0.00 O ATOM 0 H LYS A 28 -8.834 11.395 -12.004 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.273 12.913 -12.387 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.431 12.401 -10.004 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.841 13.437 -9.905 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.227 11.439 -10.764 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.796 10.452 -10.542 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.052 11.847 -8.100 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.702 11.453 -8.539 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.430 9.423 -8.398 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.578 9.712 -7.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.205 7.805 -8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.372 9.028 -8.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.259 8.748 -9.836 1.00 0.00 H new