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 K(o=0,f=-0.6) USER MOD Single : A 21 THR OG1 : rot 134:sc= 0.0596 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.098) 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 4.505 -10.365 10.438 1.00 0.00 N ATOM 84 CA LEU A 6 3.199 -10.954 10.111 1.00 0.00 C ATOM 85 C LEU A 6 2.268 -9.913 9.465 1.00 0.00 C ATOM 86 O LEU A 6 1.515 -10.234 8.544 1.00 0.00 O ATOM 87 CB LEU A 6 2.573 -11.552 11.387 1.00 0.00 C ATOM 88 CG LEU A 6 3.394 -12.712 11.989 1.00 0.00 C ATOM 89 CD1 LEU A 6 2.935 -13.023 13.414 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.265 -13.995 11.162 1.00 0.00 C ATOM 0 HA LEU A 6 3.340 -11.752 9.382 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.468 -10.765 12.134 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.569 -11.909 11.157 1.00 0.00 H new ATOM 0 HG LEU A 6 4.433 -12.384 11.987 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.529 -13.844 13.816 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.066 -12.140 14.039 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.883 -13.307 13.403 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.859 -14.785 11.621 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.219 -14.301 11.126 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.625 -13.813 10.149 1.00 0.00 H new ATOM 102 N GLU A 7 2.357 -8.652 9.899 1.00 0.00 N ATOM 103 CA GLU A 7 1.625 -7.511 9.328 1.00 0.00 C ATOM 104 C GLU A 7 2.187 -7.039 7.969 1.00 0.00 C ATOM 105 O GLU A 7 1.624 -6.137 7.355 1.00 0.00 O ATOM 106 CB GLU A 7 1.601 -6.343 10.332 1.00 0.00 C ATOM 107 CG GLU A 7 0.894 -6.665 11.659 1.00 0.00 C ATOM 108 CD GLU A 7 -0.627 -6.849 11.483 1.00 0.00 C ATOM 109 OE1 GLU A 7 -1.083 -7.987 11.213 1.00 0.00 O ATOM 110 OE2 GLU A 7 -1.381 -5.856 11.630 1.00 0.00 O ATOM 0 H GLU A 7 2.957 -8.386 10.680 1.00 0.00 H new ATOM 0 HA GLU A 7 0.609 -7.857 9.136 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.626 -6.040 10.544 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.106 -5.490 9.868 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.321 -7.573 12.084 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.080 -5.861 12.372 1.00 0.00 H new ATOM 117 N LEU A 8 3.263 -7.643 7.455 1.00 0.00 N ATOM 118 CA LEU A 8 3.871 -7.320 6.157 1.00 0.00 C ATOM 119 C LEU A 8 2.847 -7.280 5.003 1.00 0.00 C ATOM 120 O LEU A 8 2.949 -6.419 4.136 1.00 0.00 O ATOM 121 CB LEU A 8 5.012 -8.320 5.866 1.00 0.00 C ATOM 122 CG LEU A 8 6.399 -7.695 5.621 1.00 0.00 C ATOM 123 CD1 LEU A 8 6.926 -6.898 6.817 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.422 -8.799 5.327 1.00 0.00 C ATOM 0 H LEU A 8 3.751 -8.393 7.944 1.00 0.00 H new ATOM 0 HA LEU A 8 4.277 -6.311 6.220 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.088 -9.011 6.705 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.739 -8.910 4.991 1.00 0.00 H new ATOM 0 HG LEU A 8 6.274 -7.014 4.779 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.906 -6.486 6.576 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.236 -6.085 7.045 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.011 -7.555 7.683 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.401 -8.351 5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.478 -9.479 6.177 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.115 -9.353 4.440 1.00 0.00 H new ATOM 136 N ASP A 9 1.834 -8.152 5.012 1.00 0.00 N ATOM 137 CA ASP A 9 0.728 -8.162 4.037 1.00 0.00 C ATOM 138 C ASP A 9 -0.154 -6.896 4.119 1.00 0.00 C ATOM 139 O ASP A 9 -0.601 -6.380 3.091 1.00 0.00 O ATOM 140 CB ASP A 9 -0.128 -9.426 4.239 1.00 0.00 C ATOM 141 CG ASP A 9 0.418 -10.667 3.503 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.654 -10.879 3.455 1.00 0.00 O ATOM 143 OD2 ASP A 9 -0.402 -11.454 2.971 1.00 0.00 O ATOM 0 H ASP A 9 1.754 -8.890 5.712 1.00 0.00 H new ATOM 0 HA ASP A 9 1.171 -8.168 3.041 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.191 -9.645 5.305 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.142 -9.226 3.894 1.00 0.00 H new ATOM 148 N LYS A 10 -0.392 -6.368 5.328 1.00 0.00 N ATOM 149 CA LYS A 10 -1.121 -5.108 5.582 1.00 0.00 C ATOM 150 C LYS A 10 -0.322 -3.922 5.031 1.00 0.00 C ATOM 151 O LYS A 10 -0.880 -3.057 4.354 1.00 0.00 O ATOM 152 CB LYS A 10 -1.443 -5.014 7.093 1.00 0.00 C ATOM 153 CG LYS A 10 -1.997 -3.683 7.637 1.00 0.00 C ATOM 154 CD LYS A 10 -0.892 -2.653 7.952 1.00 0.00 C ATOM 155 CE LYS A 10 -1.170 -1.803 9.202 1.00 0.00 C ATOM 156 NZ LYS A 10 -2.318 -0.874 9.033 1.00 0.00 N ATOM 0 H LYS A 10 -0.074 -6.817 6.187 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.075 -5.087 5.056 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.164 -5.796 7.329 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.531 -5.245 7.643 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.685 -3.257 6.907 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.573 -3.878 8.542 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.054 -3.179 8.085 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.771 -1.991 7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.366 -2.463 10.047 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.278 -1.227 9.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.455 -0.329 9.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.124 -0.222 8.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.179 -1.420 8.826 1.00 0.00 H new ATOM 170 N TRP A 11 0.994 -3.905 5.260 1.00 0.00 N ATOM 171 CA TRP A 11 1.907 -2.890 4.715 1.00 0.00 C ATOM 172 C TRP A 11 2.151 -3.002 3.204 1.00 0.00 C ATOM 173 O TRP A 11 2.348 -1.979 2.547 1.00 0.00 O ATOM 174 CB TRP A 11 3.231 -2.922 5.477 1.00 0.00 C ATOM 175 CG TRP A 11 3.103 -2.513 6.909 1.00 0.00 C ATOM 176 CD1 TRP A 11 3.090 -3.344 7.975 1.00 0.00 C ATOM 177 CD2 TRP A 11 2.920 -1.168 7.443 1.00 0.00 C ATOM 178 NE1 TRP A 11 2.900 -2.607 9.132 1.00 0.00 N ATOM 179 CE2 TRP A 11 2.782 -1.260 8.859 1.00 0.00 C ATOM 180 CE3 TRP A 11 2.851 0.119 6.866 1.00 0.00 C ATOM 181 CZ2 TRP A 11 2.573 -0.131 9.667 1.00 0.00 C ATOM 182 CZ3 TRP A 11 2.659 1.261 7.671 1.00 0.00 C ATOM 183 CH2 TRP A 11 2.512 1.138 9.065 1.00 0.00 C ATOM 0 H TRP A 11 1.464 -4.604 5.836 1.00 0.00 H new ATOM 0 HA TRP A 11 1.412 -1.929 4.856 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.644 -3.930 5.430 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.943 -2.262 4.981 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.209 -4.416 7.931 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.853 -3.009 10.068 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.946 0.230 5.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.461 -0.236 10.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.624 2.239 7.213 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.353 2.017 9.672 1.00 0.00 H new ATOM 194 N ALA A 12 2.084 -4.206 2.633 1.00 0.00 N ATOM 195 CA ALA A 12 2.232 -4.446 1.196 1.00 0.00 C ATOM 196 C ALA A 12 1.210 -3.632 0.383 1.00 0.00 C ATOM 197 O ALA A 12 1.572 -2.975 -0.592 1.00 0.00 O ATOM 198 CB ALA A 12 2.147 -5.951 0.905 1.00 0.00 C ATOM 0 H ALA A 12 1.922 -5.059 3.168 1.00 0.00 H new ATOM 0 HA ALA A 12 3.217 -4.101 0.880 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.258 -6.121 -0.166 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.942 -6.470 1.439 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.180 -6.331 1.235 1.00 0.00 H new ATOM 204 N SER A 13 -0.057 -3.624 0.813 1.00 0.00 N ATOM 205 CA SER A 13 -1.111 -2.805 0.196 1.00 0.00 C ATOM 206 C SER A 13 -0.967 -1.304 0.497 1.00 0.00 C ATOM 207 O SER A 13 -1.359 -0.487 -0.338 1.00 0.00 O ATOM 208 CB SER A 13 -2.501 -3.297 0.620 1.00 0.00 C ATOM 209 OG SER A 13 -3.061 -4.113 -0.399 1.00 0.00 O ATOM 0 H SER A 13 -0.383 -4.186 1.600 1.00 0.00 H new ATOM 0 HA SER A 13 -0.996 -2.924 -0.881 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.428 -3.861 1.550 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.153 -2.446 0.815 1.00 0.00 H new ATOM 0 HG SER A 13 -3.947 -4.424 -0.119 1.00 0.00 H new ATOM 215 N LEU A 14 -0.374 -0.912 1.635 1.00 0.00 N ATOM 216 CA LEU A 14 -0.129 0.491 1.982 1.00 0.00 C ATOM 217 C LEU A 14 0.846 1.155 1.000 1.00 0.00 C ATOM 218 O LEU A 14 0.495 2.170 0.401 1.00 0.00 O ATOM 219 CB LEU A 14 0.313 0.606 3.454 1.00 0.00 C ATOM 220 CG LEU A 14 0.695 2.050 3.852 1.00 0.00 C ATOM 221 CD1 LEU A 14 0.210 2.376 5.264 1.00 0.00 C ATOM 222 CD2 LEU A 14 2.211 2.284 3.777 1.00 0.00 C ATOM 0 H LEU A 14 -0.049 -1.568 2.345 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.062 1.047 1.885 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.493 0.257 4.099 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.166 -0.051 3.625 1.00 0.00 H new ATOM 0 HG LEU A 14 0.205 2.709 3.136 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.492 3.398 5.519 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.875 2.277 5.308 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.666 1.686 5.974 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.435 3.311 4.065 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.719 1.598 4.455 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.556 2.109 2.758 1.00 0.00 H new ATOM 234 N TRP A 15 2.050 0.606 0.799 1.00 0.00 N ATOM 235 CA TRP A 15 2.983 1.189 -0.172 1.00 0.00 C ATOM 236 C TRP A 15 2.499 0.993 -1.622 1.00 0.00 C ATOM 237 O TRP A 15 2.697 1.872 -2.461 1.00 0.00 O ATOM 238 CB TRP A 15 4.406 0.666 0.040 1.00 0.00 C ATOM 239 CG TRP A 15 4.686 -0.677 -0.546 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.634 -1.856 0.110 1.00 0.00 C ATOM 241 CD2 TRP A 15 5.000 -0.994 -1.933 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.912 -2.882 -0.777 1.00 0.00 N ATOM 243 CE2 TRP A 15 5.102 -2.409 -2.058 1.00 0.00 C ATOM 244 CE3 TRP A 15 5.160 -0.224 -3.103 1.00 0.00 C ATOM 245 CZ2 TRP A 15 5.340 -3.034 -3.292 1.00 0.00 C ATOM 246 CZ3 TRP A 15 5.405 -0.838 -4.346 1.00 0.00 C ATOM 247 CH2 TRP A 15 5.490 -2.240 -4.443 1.00 0.00 C ATOM 0 H TRP A 15 2.396 -0.222 1.284 1.00 0.00 H new ATOM 0 HA TRP A 15 3.008 2.265 0.003 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.106 1.384 -0.387 1.00 0.00 H new ATOM 0 HB3 TRP A 15 4.605 0.625 1.111 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.411 -1.979 1.160 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.969 -3.866 -0.515 1.00 0.00 H new ATOM 0 HE3 TRP A 15 5.094 0.852 -3.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.407 -4.110 -3.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.528 -0.230 -5.230 1.00 0.00 H new ATOM 0 HH2 TRP A 15 5.670 -2.705 -5.401 1.00 0.00 H new ATOM 258 N ASN A 16 1.811 -0.114 -1.927 1.00 0.00 N ATOM 259 CA ASN A 16 1.216 -0.341 -3.250 1.00 0.00 C ATOM 260 C ASN A 16 0.115 0.682 -3.603 1.00 0.00 C ATOM 261 O ASN A 16 -0.047 1.009 -4.780 1.00 0.00 O ATOM 262 CB ASN A 16 0.706 -1.785 -3.338 1.00 0.00 C ATOM 263 CG ASN A 16 0.099 -2.107 -4.693 1.00 0.00 C ATOM 264 OD1 ASN A 16 0.792 -2.303 -5.682 1.00 0.00 O ATOM 265 ND2 ASN A 16 -1.210 -2.176 -4.783 1.00 0.00 N ATOM 0 H ASN A 16 1.651 -0.875 -1.267 1.00 0.00 H new ATOM 0 HA ASN A 16 1.995 -0.190 -3.998 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.530 -2.470 -3.141 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.040 -1.951 -2.561 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.649 -2.393 -5.678 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.787 -2.013 -3.958 1.00 0.00 H new ATOM 272 N TRP A 17 -0.610 1.245 -2.624 1.00 0.00 N ATOM 273 CA TRP A 17 -1.598 2.305 -2.879 1.00 0.00 C ATOM 274 C TRP A 17 -0.990 3.514 -3.604 1.00 0.00 C ATOM 275 O TRP A 17 -1.622 4.048 -4.510 1.00 0.00 O ATOM 276 CB TRP A 17 -2.343 2.727 -1.605 1.00 0.00 C ATOM 277 CG TRP A 17 -2.828 4.151 -1.590 1.00 0.00 C ATOM 278 CD1 TRP A 17 -3.759 4.700 -2.407 1.00 0.00 C ATOM 279 CD2 TRP A 17 -2.299 5.257 -0.802 1.00 0.00 C ATOM 280 NE1 TRP A 17 -3.886 6.048 -2.126 1.00 0.00 N ATOM 281 CE2 TRP A 17 -3.000 6.448 -1.152 1.00 0.00 C ATOM 282 CE3 TRP A 17 -1.253 5.378 0.134 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -2.706 7.692 -0.574 1.00 0.00 C ATOM 284 CZ3 TRP A 17 -0.967 6.615 0.744 1.00 0.00 C ATOM 285 CH2 TRP A 17 -1.689 7.770 0.393 1.00 0.00 C ATOM 0 H TRP A 17 -0.529 0.981 -1.642 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.337 1.871 -3.553 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.199 2.067 -1.468 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -1.684 2.575 -0.750 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -4.317 4.166 -3.162 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -4.553 6.669 -2.584 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -0.662 4.510 0.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -3.253 8.576 -0.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.186 6.677 1.488 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -1.462 8.714 0.865 1.00 0.00 H new ATOM 296 N PHE A 18 0.250 3.905 -3.301 1.00 0.00 N ATOM 297 CA PHE A 18 0.955 4.999 -3.990 1.00 0.00 C ATOM 298 C PHE A 18 1.075 4.778 -5.510 1.00 0.00 C ATOM 299 O PHE A 18 1.272 5.730 -6.264 1.00 0.00 O ATOM 300 CB PHE A 18 2.347 5.186 -3.377 1.00 0.00 C ATOM 301 CG PHE A 18 2.357 5.686 -1.949 1.00 0.00 C ATOM 302 CD1 PHE A 18 2.122 4.782 -0.902 1.00 0.00 C ATOM 303 CD2 PHE A 18 2.634 7.034 -1.656 1.00 0.00 C ATOM 304 CE1 PHE A 18 2.194 5.202 0.436 1.00 0.00 C ATOM 305 CE2 PHE A 18 2.696 7.464 -0.317 1.00 0.00 C ATOM 306 CZ PHE A 18 2.489 6.545 0.729 1.00 0.00 C ATOM 0 H PHE A 18 0.803 3.469 -2.563 1.00 0.00 H new ATOM 0 HA PHE A 18 0.357 5.900 -3.850 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.875 4.233 -3.416 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.908 5.887 -3.995 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.883 3.753 -1.127 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.799 7.738 -2.458 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.024 4.497 1.236 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.903 8.500 -0.092 1.00 0.00 H new ATOM 0 HZ PHE A 18 2.557 6.871 1.756 1.00 0.00 H new ATOM 316 N ASN A 19 0.988 3.527 -5.972 1.00 0.00 N ATOM 317 CA ASN A 19 0.981 3.182 -7.388 1.00 0.00 C ATOM 318 C ASN A 19 -0.397 3.480 -8.032 1.00 0.00 C ATOM 319 O ASN A 19 -0.475 4.210 -9.022 1.00 0.00 O ATOM 320 CB ASN A 19 1.419 1.710 -7.510 1.00 0.00 C ATOM 321 CG ASN A 19 2.048 1.387 -8.858 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.726 1.956 -9.891 1.00 0.00 O ATOM 323 ND2 ASN A 19 2.982 0.463 -8.893 1.00 0.00 N ATOM 0 H ASN A 19 0.919 2.715 -5.358 1.00 0.00 H new ATOM 0 HA ASN A 19 1.684 3.799 -7.947 1.00 0.00 H new ATOM 0 HB2 ASN A 19 2.133 1.482 -6.718 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.554 1.065 -7.355 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.432 0.226 -9.777 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.257 -0.017 -8.036 1.00 0.00 H new ATOM 330 N ILE A 20 -1.501 3.000 -7.430 1.00 0.00 N ATOM 331 CA ILE A 20 -2.875 3.235 -7.922 1.00 0.00 C ATOM 332 C ILE A 20 -3.419 4.638 -7.605 1.00 0.00 C ATOM 333 O ILE A 20 -4.260 5.141 -8.344 1.00 0.00 O ATOM 334 CB ILE A 20 -3.851 2.119 -7.490 1.00 0.00 C ATOM 335 CG1 ILE A 20 -5.174 2.170 -8.297 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.141 2.160 -5.983 1.00 0.00 C ATOM 337 CD1 ILE A 20 -5.523 0.835 -8.962 1.00 0.00 C ATOM 0 H ILE A 20 -1.466 2.434 -6.582 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.800 3.194 -9.009 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.355 1.173 -7.709 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.987 2.462 -7.632 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.096 2.941 -9.063 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.832 1.358 -5.723 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.211 2.031 -5.430 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.587 3.120 -5.724 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.459 0.936 -9.511 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.727 0.552 -9.651 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.632 0.065 -8.198 1.00 0.00 H new ATOM 349 N THR A 21 -2.905 5.338 -6.587 1.00 0.00 N ATOM 350 CA THR A 21 -3.293 6.729 -6.280 1.00 0.00 C ATOM 351 C THR A 21 -3.073 7.661 -7.472 1.00 0.00 C ATOM 352 O THR A 21 -3.788 8.650 -7.627 1.00 0.00 O ATOM 353 CB THR A 21 -2.600 7.260 -5.014 1.00 0.00 C ATOM 354 OG1 THR A 21 -3.419 8.215 -4.374 1.00 0.00 O ATOM 355 CG2 THR A 21 -1.239 7.900 -5.262 1.00 0.00 C ATOM 0 H THR A 21 -2.206 4.959 -5.948 1.00 0.00 H new ATOM 0 HA THR A 21 -4.363 6.713 -6.075 1.00 0.00 H new ATOM 0 HB THR A 21 -2.438 6.381 -4.391 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.450 8.027 -3.413 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.822 8.247 -4.316 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.567 7.166 -5.707 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.353 8.746 -5.940 1.00 0.00 H new ATOM 363 N ASN A 22 -2.121 7.320 -8.349 1.00 0.00 N ATOM 364 CA ASN A 22 -1.873 8.051 -9.581 1.00 0.00 C ATOM 365 C ASN A 22 -3.018 7.876 -10.591 1.00 0.00 C ATOM 366 O ASN A 22 -3.313 8.823 -11.306 1.00 0.00 O ATOM 367 CB ASN A 22 -0.534 7.612 -10.200 1.00 0.00 C ATOM 368 CG ASN A 22 0.658 7.790 -9.273 1.00 0.00 C ATOM 369 OD1 ASN A 22 0.770 8.749 -8.521 1.00 0.00 O ATOM 370 ND2 ASN A 22 1.600 6.876 -9.310 1.00 0.00 N ATOM 0 H ASN A 22 -1.501 6.522 -8.215 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.819 9.111 -9.332 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.604 6.563 -10.489 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.361 8.183 -11.112 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.422 6.966 -8.713 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.510 6.076 -9.936 1.00 0.00 H new ATOM 377 N TRP A 23 -3.680 6.709 -10.644 1.00 0.00 N ATOM 378 CA TRP A 23 -4.767 6.372 -11.574 1.00 0.00 C ATOM 379 C TRP A 23 -6.012 7.207 -11.301 1.00 0.00 C ATOM 380 O TRP A 23 -6.463 7.950 -12.170 1.00 0.00 O ATOM 381 CB TRP A 23 -5.131 4.883 -11.496 1.00 0.00 C ATOM 382 CG TRP A 23 -4.084 3.921 -11.956 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.835 3.803 -11.459 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.193 2.914 -13.003 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.150 2.819 -12.150 1.00 0.00 N ATOM 386 CE2 TRP A 23 -2.945 2.238 -13.117 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.237 2.503 -13.856 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.733 1.215 -14.056 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.043 1.471 -14.793 1.00 0.00 C ATOM 390 CH2 TRP A 23 -3.792 0.832 -14.899 1.00 0.00 C ATOM 0 H TRP A 23 -3.461 5.940 -10.010 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.402 6.596 -12.576 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.383 4.646 -10.462 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.031 4.719 -12.089 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.431 4.388 -10.646 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.181 2.557 -11.968 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.200 2.987 -13.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.771 0.730 -14.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.857 1.167 -15.434 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.646 0.048 -15.627 1.00 0.00 H new ATOM 401 N LEU A 24 -6.553 7.095 -10.086 1.00 0.00 N ATOM 402 CA LEU A 24 -7.691 7.891 -9.620 1.00 0.00 C ATOM 403 C LEU A 24 -7.433 9.400 -9.774 1.00 0.00 C ATOM 404 O LEU A 24 -8.241 10.089 -10.389 1.00 0.00 O ATOM 405 CB LEU A 24 -8.129 7.467 -8.207 1.00 0.00 C ATOM 406 CG LEU A 24 -7.006 7.314 -7.160 1.00 0.00 C ATOM 407 CD1 LEU A 24 -7.194 8.276 -5.990 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.961 5.865 -6.676 1.00 0.00 C ATOM 0 H LEU A 24 -6.207 6.438 -9.387 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.544 7.682 -10.266 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.845 8.201 -7.836 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.657 6.517 -8.283 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.055 7.567 -7.628 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.384 8.139 -5.273 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.184 9.302 -6.357 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.148 8.074 -5.503 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.169 5.753 -5.936 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.918 5.602 -6.225 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.764 5.205 -7.521 1.00 0.00 H new ATOM 420 N TRP A 25 -6.299 9.916 -9.291 1.00 0.00 N ATOM 421 CA TRP A 25 -5.923 11.324 -9.488 1.00 0.00 C ATOM 422 C TRP A 25 -5.770 11.716 -10.976 1.00 0.00 C ATOM 423 O TRP A 25 -6.152 12.824 -11.352 1.00 0.00 O ATOM 424 CB TRP A 25 -4.644 11.612 -8.701 1.00 0.00 C ATOM 425 CG TRP A 25 -3.954 12.895 -9.037 1.00 0.00 C ATOM 426 CD1 TRP A 25 -4.411 14.146 -8.794 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.691 13.054 -9.743 1.00 0.00 C ATOM 428 NE1 TRP A 25 -3.512 15.067 -9.306 1.00 0.00 N ATOM 429 CE2 TRP A 25 -2.431 14.447 -9.901 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.749 12.150 -10.274 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -1.283 14.921 -10.554 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.587 12.613 -10.922 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.354 13.995 -11.062 1.00 0.00 C ATOM 0 H TRP A 25 -5.619 9.376 -8.756 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.738 11.942 -9.112 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.886 11.618 -7.638 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.946 10.791 -8.864 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.331 14.388 -8.282 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.633 16.078 -9.250 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.920 11.088 -10.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.115 15.982 -10.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.129 11.905 -11.313 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.539 14.344 -11.560 1.00 0.00 H new ATOM 444 N TYR A 26 -5.264 10.823 -11.836 1.00 0.00 N ATOM 445 CA TYR A 26 -5.161 11.037 -13.286 1.00 0.00 C ATOM 446 C TYR A 26 -6.542 11.249 -13.943 1.00 0.00 C ATOM 447 O TYR A 26 -6.717 12.218 -14.689 1.00 0.00 O ATOM 448 CB TYR A 26 -4.388 9.882 -13.953 1.00 0.00 C ATOM 449 CG TYR A 26 -4.757 9.581 -15.392 1.00 0.00 C ATOM 450 CD1 TYR A 26 -4.251 10.362 -16.448 1.00 0.00 C ATOM 451 CD2 TYR A 26 -5.644 8.521 -15.663 1.00 0.00 C ATOM 452 CE1 TYR A 26 -4.631 10.081 -17.776 1.00 0.00 C ATOM 453 CE2 TYR A 26 -6.013 8.226 -16.988 1.00 0.00 C ATOM 454 CZ TYR A 26 -5.512 9.009 -18.049 1.00 0.00 C ATOM 455 OH TYR A 26 -5.893 8.735 -19.328 1.00 0.00 O ATOM 0 H TYR A 26 -4.908 9.915 -11.538 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.598 11.957 -13.442 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -3.323 10.112 -13.912 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.542 8.979 -13.362 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.572 11.176 -16.241 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.043 7.932 -14.850 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.249 10.685 -18.586 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.679 7.401 -17.193 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.499 7.965 -19.331 1.00 0.00 H new ATOM 465 N ILE A 27 -7.517 10.360 -13.692 1.00 0.00 N ATOM 466 CA ILE A 27 -8.867 10.469 -14.282 1.00 0.00 C ATOM 467 C ILE A 27 -9.716 11.607 -13.678 1.00 0.00 C ATOM 468 O ILE A 27 -10.577 12.155 -14.373 1.00 0.00 O ATOM 469 CB ILE A 27 -9.652 9.135 -14.244 1.00 0.00 C ATOM 470 CG1 ILE A 27 -9.812 8.559 -12.823 1.00 0.00 C ATOM 471 CG2 ILE A 27 -9.030 8.086 -15.176 1.00 0.00 C ATOM 472 CD1 ILE A 27 -10.800 7.394 -12.720 1.00 0.00 C ATOM 0 H ILE A 27 -7.397 9.552 -13.081 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.683 10.722 -15.326 1.00 0.00 H new ATOM 0 HB ILE A 27 -10.652 9.377 -14.603 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.837 8.225 -12.468 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.139 9.356 -12.156 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -9.608 7.163 -15.122 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -9.037 8.459 -16.200 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -8.003 7.889 -14.868 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -10.851 7.050 -11.687 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -11.788 7.725 -13.041 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -10.466 6.576 -13.358 1.00 0.00 H new ATOM 484 N LYS A 28 -9.485 11.975 -12.407 1.00 0.00 N ATOM 485 CA LYS A 28 -10.150 13.088 -11.693 1.00 0.00 C ATOM 486 C LYS A 28 -9.853 14.471 -12.305 1.00 0.00 C ATOM 487 O LYS A 28 -10.802 15.287 -12.385 1.00 0.00 O ATOM 488 CB LYS A 28 -9.778 13.049 -10.198 1.00 0.00 C ATOM 489 CG LYS A 28 -10.578 11.976 -9.438 1.00 0.00 C ATOM 490 CD LYS A 28 -10.013 11.738 -8.026 1.00 0.00 C ATOM 491 CE LYS A 28 -10.535 10.426 -7.419 1.00 0.00 C ATOM 492 NZ LYS A 28 -11.938 10.529 -6.936 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.694 14.756 -12.682 1.00 0.00 O ATOM 0 H LYS A 28 -8.805 11.490 -11.822 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.225 12.942 -11.803 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.712 12.849 -10.094 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.964 14.026 -9.751 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.621 12.283 -9.365 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.559 11.042 -10.000 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.924 11.711 -8.069 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.286 12.572 -7.379 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.471 9.635 -8.166 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.891 10.134 -6.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.236 9.616 -6.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.000 11.263 -6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.561 10.780 -7.730 1.00 0.00 H new