USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 177 hydrogens (2 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 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 158:sc= -0.0613 (180deg=-0.413) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.993 X(o=-0.99,f=-0.98) USER MOD Single : A 10 ASN : amide:sc= -0.368 X(o=-0.37,f=-0.14) USER MOD Single : A 12 THR OG1 : rot 53:sc= 0.429 USER MOD Single : A 13 ASN : amide:sc= -0.48 X(o=-0.48,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.690 0.501 3.737 1.00 0.00 N ATOM 2 CA LYS A 1 17.146 0.400 2.357 1.00 0.00 C ATOM 3 C LYS A 1 15.904 1.269 2.189 1.00 0.00 C ATOM 4 O LYS A 1 15.551 2.045 3.078 1.00 0.00 O ATOM 5 CB LYS A 1 16.809 -1.066 2.073 1.00 0.00 C ATOM 6 CG LYS A 1 17.526 -1.630 0.857 1.00 0.00 C ATOM 7 CD LYS A 1 16.628 -1.631 -0.369 1.00 0.00 C ATOM 8 CE LYS A 1 17.156 -2.568 -1.443 1.00 0.00 C ATOM 9 NZ LYS A 1 17.086 -3.994 -1.019 1.00 0.00 N ATOM 0 H1 LYS A 1 18.534 -0.100 3.822 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.947 1.489 3.938 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.970 0.185 4.418 1.00 0.00 H new ATOM 0 HA LYS A 1 17.894 0.758 1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.066 -1.665 2.946 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.733 -1.161 1.927 1.00 0.00 H new ATOM 0 HG2 LYS A 1 18.420 -1.040 0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.857 -2.647 1.068 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.620 -1.933 -0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.556 -0.620 -0.770 1.00 0.00 H new ATOM 0 HE2 LYS A 1 16.580 -2.433 -2.358 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.189 -2.309 -1.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.090 -4.607 -1.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.907 -4.219 -0.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.212 -4.153 -0.479 1.00 0.00 H new ATOM 25 N TRP A 2 15.244 1.132 1.043 1.00 0.00 N ATOM 26 CA TRP A 2 14.039 1.903 0.755 1.00 0.00 C ATOM 27 C TRP A 2 12.843 0.981 0.550 1.00 0.00 C ATOM 28 O TRP A 2 11.772 1.421 0.131 1.00 0.00 O ATOM 29 CB TRP A 2 14.249 2.776 -0.486 1.00 0.00 C ATOM 30 CG TRP A 2 14.379 1.990 -1.757 1.00 0.00 C ATOM 31 CD1 TRP A 2 15.504 1.379 -2.232 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.347 1.732 -2.717 1.00 0.00 C ATOM 33 NE1 TRP A 2 15.235 0.757 -3.427 1.00 0.00 N ATOM 34 CE2 TRP A 2 13.917 0.959 -3.746 1.00 0.00 C ATOM 35 CE3 TRP A 2 11.996 2.078 -2.806 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.182 0.529 -4.847 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.268 1.650 -3.900 1.00 0.00 C ATOM 38 CH2 TRP A 2 11.862 0.882 -4.908 1.00 0.00 C ATOM 0 H TRP A 2 15.524 0.494 0.298 1.00 0.00 H new ATOM 0 HA TRP A 2 13.835 2.548 1.610 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.411 3.467 -0.580 1.00 0.00 H new ATOM 0 HB3 TRP A 2 15.146 3.379 -0.348 1.00 0.00 H new ATOM 0 HD1 TRP A 2 16.465 1.384 -1.740 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.906 0.231 -3.986 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.529 2.670 -2.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.638 -0.063 -5.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.223 1.913 -3.978 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.267 0.562 -5.750 1.00 0.00 H new ATOM 49 N ALA A 3 13.032 -0.300 0.851 1.00 0.00 N ATOM 50 CA ALA A 3 11.970 -1.287 0.701 1.00 0.00 C ATOM 51 C ALA A 3 10.969 -1.206 1.850 1.00 0.00 C ATOM 52 O ALA A 3 10.364 -2.209 2.230 1.00 0.00 O ATOM 53 CB ALA A 3 12.561 -2.686 0.612 1.00 0.00 C ATOM 0 H ALA A 3 13.912 -0.679 1.201 1.00 0.00 H new ATOM 0 HA ALA A 3 11.435 -1.067 -0.223 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.757 -3.414 0.500 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.227 -2.746 -0.249 1.00 0.00 H new ATOM 0 HB3 ALA A 3 13.123 -2.902 1.521 1.00 0.00 H new ATOM 59 N SER A 4 10.797 -0.007 2.401 1.00 0.00 N ATOM 60 CA SER A 4 9.867 0.199 3.505 1.00 0.00 C ATOM 61 C SER A 4 8.768 1.184 3.119 1.00 0.00 C ATOM 62 O SER A 4 8.189 1.850 3.977 1.00 0.00 O ATOM 63 CB SER A 4 10.608 0.708 4.740 1.00 0.00 C ATOM 64 OG SER A 4 11.999 0.455 4.641 1.00 0.00 O ATOM 0 H SER A 4 11.289 0.835 2.101 1.00 0.00 H new ATOM 0 HA SER A 4 9.406 -0.761 3.736 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.437 1.778 4.855 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.210 0.224 5.632 1.00 0.00 H new ATOM 0 HG SER A 4 12.451 0.792 5.443 1.00 0.00 H new ATOM 70 N LEU A 5 8.484 1.270 1.824 1.00 0.00 N ATOM 71 CA LEU A 5 7.453 2.173 1.329 1.00 0.00 C ATOM 72 C LEU A 5 6.503 1.450 0.380 1.00 0.00 C ATOM 73 O LEU A 5 5.512 2.023 -0.072 1.00 0.00 O ATOM 74 CB LEU A 5 8.089 3.373 0.619 1.00 0.00 C ATOM 75 CG LEU A 5 9.068 3.024 -0.505 1.00 0.00 C ATOM 76 CD1 LEU A 5 8.335 2.867 -1.829 1.00 0.00 C ATOM 77 CD2 LEU A 5 10.144 4.092 -0.621 1.00 0.00 C ATOM 0 H LEU A 5 8.953 0.726 1.100 1.00 0.00 H new ATOM 0 HA LEU A 5 6.880 2.530 2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.294 3.993 0.206 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.612 3.977 1.360 1.00 0.00 H new ATOM 0 HG LEU A 5 9.543 2.074 -0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.050 2.619 -2.614 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.598 2.069 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.831 3.801 -2.079 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.832 3.829 -1.424 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.680 5.054 -0.840 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.692 4.160 0.319 1.00 0.00 H new ATOM 89 N TRP A 6 6.812 0.192 0.079 1.00 0.00 N ATOM 90 CA TRP A 6 5.981 -0.598 -0.822 1.00 0.00 C ATOM 91 C TRP A 6 4.965 -1.436 -0.047 1.00 0.00 C ATOM 92 O TRP A 6 3.864 -1.692 -0.535 1.00 0.00 O ATOM 93 CB TRP A 6 6.854 -1.492 -1.718 1.00 0.00 C ATOM 94 CG TRP A 6 7.087 -2.875 -1.179 1.00 0.00 C ATOM 95 CD1 TRP A 6 8.185 -3.316 -0.497 1.00 0.00 C ATOM 96 CD2 TRP A 6 6.205 -4.000 -1.289 1.00 0.00 C ATOM 97 NE1 TRP A 6 8.037 -4.643 -0.172 1.00 0.00 N ATOM 98 CE2 TRP A 6 6.830 -5.085 -0.646 1.00 0.00 C ATOM 99 CE3 TRP A 6 4.946 -4.193 -1.865 1.00 0.00 C ATOM 100 CZ2 TRP A 6 6.238 -6.344 -0.565 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.360 -5.442 -1.783 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.006 -6.503 -1.137 1.00 0.00 C ATOM 0 H TRP A 6 7.628 -0.300 0.444 1.00 0.00 H new ATOM 0 HA TRP A 6 5.426 0.092 -1.458 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.384 -1.572 -2.698 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.818 -1.006 -1.866 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.044 -2.710 -0.249 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.716 -5.207 0.339 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.440 -3.380 -2.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.734 -7.165 -0.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.388 -5.602 -2.225 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.521 -7.467 -1.089 1.00 0.00 H new ATOM 113 N ASN A 7 5.339 -1.863 1.159 1.00 0.00 N ATOM 114 CA ASN A 7 4.449 -2.675 1.986 1.00 0.00 C ATOM 115 C ASN A 7 3.117 -1.972 2.196 1.00 0.00 C ATOM 116 O ASN A 7 2.097 -2.614 2.446 1.00 0.00 O ATOM 117 CB ASN A 7 5.087 -2.976 3.343 1.00 0.00 C ATOM 118 CG ASN A 7 6.599 -3.016 3.284 1.00 0.00 C ATOM 119 OD1 ASN A 7 7.183 -3.721 2.462 1.00 0.00 O ATOM 120 ND2 ASN A 7 7.240 -2.254 4.160 1.00 0.00 N ATOM 0 H ASN A 7 6.245 -1.662 1.582 1.00 0.00 H new ATOM 0 HA ASN A 7 4.277 -3.614 1.460 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.776 -2.218 4.062 1.00 0.00 H new ATOM 0 HB3 ASN A 7 4.717 -3.934 3.709 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.260 -2.236 4.170 1.00 0.00 H new ATOM 0 HD22 ASN A 7 6.713 -1.686 4.823 1.00 0.00 H new ATOM 127 N TRP A 8 3.136 -0.650 2.091 1.00 0.00 N ATOM 128 CA TRP A 8 1.931 0.147 2.267 1.00 0.00 C ATOM 129 C TRP A 8 1.426 0.667 0.923 1.00 0.00 C ATOM 130 O TRP A 8 0.231 0.909 0.750 1.00 0.00 O ATOM 131 CB TRP A 8 2.196 1.307 3.237 1.00 0.00 C ATOM 132 CG TRP A 8 2.382 2.635 2.566 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.559 3.192 2.163 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.356 3.571 2.224 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.328 4.421 1.591 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.981 4.675 1.616 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.032 3.580 2.372 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.264 5.778 1.158 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.744 4.673 1.918 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.096 5.759 1.317 1.00 0.00 C ATOM 0 H TRP A 8 3.974 -0.107 1.884 1.00 0.00 H new ATOM 0 HA TRP A 8 1.155 -0.488 2.695 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.363 1.379 3.937 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.086 1.080 3.823 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.531 2.735 2.276 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.042 5.042 1.210 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.540 2.747 2.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.762 6.617 0.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.818 4.690 2.028 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.681 6.599 0.972 1.00 0.00 H new ATOM 151 N PHE A 9 2.343 0.835 -0.026 1.00 0.00 N ATOM 152 CA PHE A 9 1.988 1.322 -1.353 1.00 0.00 C ATOM 153 C PHE A 9 1.055 0.342 -2.053 1.00 0.00 C ATOM 154 O PHE A 9 0.273 0.725 -2.923 1.00 0.00 O ATOM 155 CB PHE A 9 3.246 1.544 -2.194 1.00 0.00 C ATOM 156 CG PHE A 9 3.179 2.766 -3.064 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.628 2.701 -4.334 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.667 3.981 -2.612 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.565 3.825 -5.136 1.00 0.00 C ATOM 160 CE2 PHE A 9 3.608 5.108 -3.409 1.00 0.00 C ATOM 161 CZ PHE A 9 3.055 5.030 -4.673 1.00 0.00 C ATOM 0 H PHE A 9 3.336 0.641 0.100 1.00 0.00 H new ATOM 0 HA PHE A 9 1.469 2.274 -1.240 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.107 1.627 -1.530 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.412 0.669 -2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.243 1.761 -4.701 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.099 4.048 -1.624 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.133 3.761 -6.124 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.994 6.049 -3.045 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.006 5.910 -5.297 1.00 0.00 H new ATOM 171 N ASN A 10 1.137 -0.925 -1.659 1.00 0.00 N ATOM 172 CA ASN A 10 0.293 -1.959 -2.241 1.00 0.00 C ATOM 173 C ASN A 10 -1.031 -2.042 -1.490 1.00 0.00 C ATOM 174 O ASN A 10 -1.995 -2.643 -1.966 1.00 0.00 O ATOM 175 CB ASN A 10 1.018 -3.311 -2.218 1.00 0.00 C ATOM 176 CG ASN A 10 0.162 -4.434 -1.663 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.467 -5.179 -2.414 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.135 -4.560 -0.341 1.00 0.00 N ATOM 0 H ASN A 10 1.779 -1.259 -0.940 1.00 0.00 H new ATOM 0 HA ASN A 10 0.083 -1.701 -3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.331 -3.566 -3.230 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.923 -3.221 -1.618 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.423 -5.297 0.090 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.672 -3.920 0.243 1.00 0.00 H new ATOM 185 N ILE A 11 -1.068 -1.423 -0.316 1.00 0.00 N ATOM 186 CA ILE A 11 -2.268 -1.413 0.511 1.00 0.00 C ATOM 187 C ILE A 11 -3.310 -0.448 -0.044 1.00 0.00 C ATOM 188 O ILE A 11 -4.508 -0.651 0.130 1.00 0.00 O ATOM 189 CB ILE A 11 -1.949 -1.028 1.971 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.815 -1.904 2.515 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.196 -1.156 2.837 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.515 -1.675 3.984 1.00 0.00 C ATOM 0 H ILE A 11 -0.277 -0.920 0.086 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.669 -2.426 0.494 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.621 0.011 1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.075 -2.952 2.366 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.088 -1.714 1.935 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.956 -0.881 3.864 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.973 -0.493 2.456 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.553 -2.186 2.811 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.298 -2.330 4.296 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.223 -0.636 4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.404 -1.894 4.575 1.00 0.00 H new ATOM 204 N THR A 12 -2.847 0.602 -0.716 1.00 0.00 N ATOM 205 CA THR A 12 -3.748 1.594 -1.296 1.00 0.00 C ATOM 206 C THR A 12 -4.607 0.985 -2.401 1.00 0.00 C ATOM 207 O THR A 12 -5.481 1.651 -2.957 1.00 0.00 O ATOM 208 CB THR A 12 -2.969 2.793 -1.870 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.598 2.433 -2.081 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.045 3.986 -0.930 1.00 0.00 C ATOM 0 H THR A 12 -1.856 0.788 -0.872 1.00 0.00 H new ATOM 0 HA THR A 12 -4.394 1.940 -0.489 1.00 0.00 H new ATOM 0 HB THR A 12 -3.422 3.069 -2.822 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.553 1.620 -2.627 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.488 4.821 -1.356 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.087 4.277 -0.794 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.615 3.717 0.035 1.00 0.00 H new ATOM 218 N ASN A 13 -4.351 -0.281 -2.717 1.00 0.00 N ATOM 219 CA ASN A 13 -5.098 -0.978 -3.758 1.00 0.00 C ATOM 220 C ASN A 13 -6.364 -1.621 -3.195 1.00 0.00 C ATOM 221 O ASN A 13 -7.439 -1.514 -3.787 1.00 0.00 O ATOM 222 CB ASN A 13 -4.222 -2.047 -4.412 1.00 0.00 C ATOM 223 CG ASN A 13 -3.182 -1.455 -5.343 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.484 -1.089 -6.479 1.00 0.00 O ATOM 225 ND2 ASN A 13 -1.947 -1.360 -4.865 1.00 0.00 N ATOM 0 H ASN A 13 -3.631 -0.845 -2.266 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.391 -0.243 -4.507 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.722 -2.627 -3.636 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.853 -2.738 -4.970 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.204 -0.971 -5.446 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.741 -1.676 -3.917 1.00 0.00 H new ATOM 232 N TRP A 14 -6.231 -2.293 -2.055 1.00 0.00 N ATOM 233 CA TRP A 14 -7.369 -2.956 -1.423 1.00 0.00 C ATOM 234 C TRP A 14 -7.982 -2.082 -0.336 1.00 0.00 C ATOM 235 O TRP A 14 -9.203 -2.024 -0.197 1.00 0.00 O ATOM 236 CB TRP A 14 -6.966 -4.314 -0.840 1.00 0.00 C ATOM 237 CG TRP A 14 -5.590 -4.345 -0.243 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.403 -4.316 -0.916 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.259 -4.430 1.148 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.356 -4.368 -0.032 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.855 -4.441 1.243 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.014 -4.494 2.323 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.191 -4.516 2.464 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.353 -4.569 3.535 1.00 0.00 C ATOM 245 CH2 TRP A 14 -3.954 -4.579 3.598 1.00 0.00 C ATOM 0 H TRP A 14 -5.350 -2.393 -1.551 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.118 -3.121 -2.197 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.688 -4.596 -0.074 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.025 -5.066 -1.627 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.303 -4.260 -1.990 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.367 -4.355 -0.282 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.093 -4.485 2.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.112 -4.524 2.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.926 -4.621 4.449 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.468 -4.638 4.561 1.00 0.00 H new ATOM 256 N LEU A 15 -7.136 -1.397 0.428 1.00 0.00 N ATOM 257 CA LEU A 15 -7.620 -0.522 1.488 1.00 0.00 C ATOM 258 C LEU A 15 -8.584 0.504 0.901 1.00 0.00 C ATOM 259 O LEU A 15 -9.576 0.873 1.530 1.00 0.00 O ATOM 260 CB LEU A 15 -6.449 0.164 2.208 1.00 0.00 C ATOM 261 CG LEU A 15 -6.133 1.594 1.766 1.00 0.00 C ATOM 262 CD1 LEU A 15 -7.019 2.590 2.497 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.666 1.913 2.009 1.00 0.00 C ATOM 0 H LEU A 15 -6.121 -1.431 0.334 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.152 -1.119 2.229 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.662 0.174 3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.556 -0.444 2.067 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.334 1.674 0.698 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.778 3.601 2.168 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.065 2.376 2.277 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.850 2.508 3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.458 2.934 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.443 1.813 3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.044 1.221 1.441 1.00 0.00 H new ATOM 275 N TRP A 16 -8.294 0.938 -0.325 1.00 0.00 N ATOM 276 CA TRP A 16 -9.144 1.895 -1.018 1.00 0.00 C ATOM 277 C TRP A 16 -10.521 1.283 -1.227 1.00 0.00 C ATOM 278 O TRP A 16 -11.543 1.967 -1.160 1.00 0.00 O ATOM 279 CB TRP A 16 -8.526 2.277 -2.366 1.00 0.00 C ATOM 280 CG TRP A 16 -8.308 3.750 -2.530 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.806 4.545 -3.523 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.532 4.605 -1.682 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.389 5.842 -3.342 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.606 5.904 -2.219 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.783 4.399 -0.520 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.960 6.990 -1.634 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -6.143 5.477 0.060 1.00 0.00 C ATOM 288 CH2 TRP A 16 -6.235 6.759 -0.497 1.00 0.00 C ATOM 0 H TRP A 16 -7.476 0.640 -0.856 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.236 2.798 -0.414 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.572 1.762 -2.478 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.175 1.923 -3.167 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.435 4.204 -4.332 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.624 6.630 -3.945 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.706 3.414 -0.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.029 7.979 -2.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.562 5.329 0.958 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.723 7.581 -0.019 1.00 0.00 H new ATOM 299 N TYR A 17 -10.528 -0.026 -1.462 1.00 0.00 N ATOM 300 CA TYR A 17 -11.762 -0.771 -1.662 1.00 0.00 C ATOM 301 C TYR A 17 -12.526 -0.869 -0.344 1.00 0.00 C ATOM 302 O TYR A 17 -13.755 -0.953 -0.326 1.00 0.00 O ATOM 303 CB TYR A 17 -11.439 -2.171 -2.209 1.00 0.00 C ATOM 304 CG TYR A 17 -12.371 -3.262 -1.723 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.580 -3.506 -2.363 1.00 0.00 C ATOM 306 CD2 TYR A 17 -12.040 -4.047 -0.625 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.433 -4.500 -1.921 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.888 -5.042 -0.178 1.00 0.00 C ATOM 309 CZ TYR A 17 -14.083 -5.264 -0.829 1.00 0.00 C ATOM 310 OH TYR A 17 -14.929 -6.254 -0.387 1.00 0.00 O ATOM 0 H TYR A 17 -9.683 -0.595 -1.518 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.388 -0.251 -2.387 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.473 -2.139 -3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.418 -2.431 -1.929 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.858 -2.910 -3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.105 -3.876 -0.113 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.369 -4.677 -2.429 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.616 -5.643 0.677 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.533 -6.699 0.391 1.00 0.00 H new ATOM 320 N ILE A 18 -11.780 -0.854 0.756 1.00 0.00 N ATOM 321 CA ILE A 18 -12.365 -0.938 2.088 1.00 0.00 C ATOM 322 C ILE A 18 -12.905 0.417 2.534 1.00 0.00 C ATOM 323 O ILE A 18 -13.770 0.496 3.406 1.00 0.00 O ATOM 324 CB ILE A 18 -11.332 -1.435 3.119 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.593 -2.664 2.581 1.00 0.00 C ATOM 326 CG2 ILE A 18 -12.012 -1.756 4.443 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.357 -3.026 3.377 1.00 0.00 C ATOM 0 H ILE A 18 -10.762 -0.784 0.750 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.187 -1.652 2.034 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.604 -0.642 3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.275 -3.515 2.578 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.307 -2.481 1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.268 -2.105 5.159 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.495 -0.859 4.831 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.760 -2.534 4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.886 -3.905 2.938 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.656 -2.192 3.359 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.638 -3.242 4.408 1.00 0.00 H new ATOM 339 N LYS A 19 -12.388 1.481 1.927 1.00 0.00 N ATOM 340 CA LYS A 19 -12.816 2.835 2.259 1.00 0.00 C ATOM 341 C LYS A 19 -14.125 3.180 1.557 1.00 0.00 C ATOM 342 O LYS A 19 -14.941 2.258 1.347 1.00 0.00 O ATOM 343 CB LYS A 19 -11.734 3.844 1.870 1.00 0.00 C ATOM 344 CG LYS A 19 -10.600 3.937 2.877 1.00 0.00 C ATOM 345 CD LYS A 19 -10.410 5.361 3.372 1.00 0.00 C ATOM 346 CE LYS A 19 -9.830 5.389 4.777 1.00 0.00 C ATOM 347 NZ LYS A 19 -10.108 6.683 5.466 1.00 0.00 N ATOM 0 H LYS A 19 -11.672 1.431 1.202 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.979 2.884 3.336 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.324 3.569 0.898 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.190 4.828 1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.808 3.282 3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.676 3.583 2.420 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.748 5.898 2.693 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.367 5.882 3.362 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.250 4.569 5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.753 5.227 4.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.697 6.663 6.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.686 7.463 4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.136 6.826 5.535 1.00 0.00 H new HETATM 361 N NH2 A 20 -14.194 3.094 0.233 1.00 0.00 N TER 364 NH2 A 20