USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=8 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+ -154:sc= 0.0219 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 159:sc= -0.0055 (180deg=-0.222) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN :FLIP amide:sc= -0.0193 F(o=-1.8,f=-0.019) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.189 F(o=-3.1,f=-0.19) USER MOD Single : A 12 THR OG1 : rot 54:sc= 0.264 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.297 F(o=-2,f=-0.3) 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 -18.379 -1.260 2.460 1.00 0.00 N ATOM 2 CA LYS A 1 -17.478 -0.838 1.356 1.00 0.00 C ATOM 3 C LYS A 1 -16.178 -1.636 1.370 1.00 0.00 C ATOM 4 O LYS A 1 -16.122 -2.739 1.915 1.00 0.00 O ATOM 5 CB LYS A 1 -17.188 0.657 1.511 1.00 0.00 C ATOM 6 CG LYS A 1 -17.430 1.459 0.243 1.00 0.00 C ATOM 7 CD LYS A 1 -16.145 2.084 -0.276 1.00 0.00 C ATOM 8 CE LYS A 1 -15.940 1.790 -1.753 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.082 2.269 -2.580 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.366 -1.062 2.198 1.00 0.00 H new ATOM 0 H2 LYS A 1 -18.264 -2.279 2.631 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.138 -0.735 3.325 1.00 0.00 H new ATOM 0 HA LYS A 1 -17.966 -1.028 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.812 1.059 2.309 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.151 0.787 1.821 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.855 0.811 -0.523 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.162 2.242 0.441 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.174 3.162 -0.119 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.298 1.702 0.293 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.021 2.266 -2.093 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.814 0.717 -1.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.773 2.382 -3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.857 1.576 -2.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.415 3.184 -2.215 1.00 0.00 H new ATOM 25 N TRP A 2 -15.134 -1.073 0.767 1.00 0.00 N ATOM 26 CA TRP A 2 -13.835 -1.734 0.710 1.00 0.00 C ATOM 27 C TRP A 2 -12.710 -0.711 0.587 1.00 0.00 C ATOM 28 O TRP A 2 -11.640 -1.010 0.057 1.00 0.00 O ATOM 29 CB TRP A 2 -13.788 -2.708 -0.470 1.00 0.00 C ATOM 30 CG TRP A 2 -14.267 -2.108 -1.757 1.00 0.00 C ATOM 31 CD1 TRP A 2 -15.559 -2.023 -2.191 1.00 0.00 C ATOM 32 CD2 TRP A 2 -13.461 -1.509 -2.779 1.00 0.00 C ATOM 33 NE1 TRP A 2 -15.606 -1.408 -3.418 1.00 0.00 N ATOM 34 CE2 TRP A 2 -14.331 -1.083 -3.800 1.00 0.00 C ATOM 35 CE3 TRP A 2 -12.088 -1.291 -2.929 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -13.872 -0.452 -4.954 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -11.635 -0.665 -4.074 1.00 0.00 C ATOM 38 CH2 TRP A 2 -12.524 -0.252 -5.074 1.00 0.00 C ATOM 0 H TRP A 2 -15.163 -0.161 0.311 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.695 -2.290 1.637 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.765 -3.060 -0.601 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.398 -3.581 -0.236 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.419 -2.387 -1.648 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.452 -1.223 -3.957 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.394 -1.606 -2.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -14.556 -0.132 -5.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.577 -0.491 -4.200 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.138 0.234 -5.958 1.00 0.00 H new ATOM 49 N ALA A 3 -12.959 0.497 1.083 1.00 0.00 N ATOM 50 CA ALA A 3 -11.969 1.566 1.030 1.00 0.00 C ATOM 51 C ALA A 3 -10.955 1.438 2.162 1.00 0.00 C ATOM 52 O ALA A 3 -10.400 2.434 2.626 1.00 0.00 O ATOM 53 CB ALA A 3 -12.657 2.922 1.086 1.00 0.00 C ATOM 0 H ALA A 3 -13.839 0.760 1.527 1.00 0.00 H new ATOM 0 HA ALA A 3 -11.430 1.480 0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -11.907 3.712 1.046 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -13.335 3.021 0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -13.222 3.005 2.014 1.00 0.00 H new ATOM 59 N SER A 4 -10.715 0.206 2.604 1.00 0.00 N ATOM 60 CA SER A 4 -9.766 -0.044 3.682 1.00 0.00 C ATOM 61 C SER A 4 -8.662 -0.996 3.234 1.00 0.00 C ATOM 62 O SER A 4 -8.103 -1.738 4.043 1.00 0.00 O ATOM 63 CB SER A 4 -10.484 -0.620 4.901 1.00 0.00 C ATOM 64 OG SER A 4 -11.443 -1.590 4.519 1.00 0.00 O ATOM 0 H SER A 4 -11.164 -0.631 2.233 1.00 0.00 H new ATOM 0 HA SER A 4 -9.310 0.909 3.952 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.756 -1.070 5.576 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.974 0.183 5.451 1.00 0.00 H new ATOM 0 HG SER A 4 -11.887 -1.944 5.318 1.00 0.00 H new ATOM 70 N LEU A 5 -8.349 -0.969 1.943 1.00 0.00 N ATOM 71 CA LEU A 5 -7.308 -1.831 1.397 1.00 0.00 C ATOM 72 C LEU A 5 -6.315 -1.028 0.564 1.00 0.00 C ATOM 73 O LEU A 5 -5.126 -1.343 0.529 1.00 0.00 O ATOM 74 CB LEU A 5 -7.925 -2.946 0.547 1.00 0.00 C ATOM 75 CG LEU A 5 -8.695 -2.477 -0.691 1.00 0.00 C ATOM 76 CD1 LEU A 5 -7.787 -2.458 -1.911 1.00 0.00 C ATOM 77 CD2 LEU A 5 -9.899 -3.372 -0.938 1.00 0.00 C ATOM 0 H LEU A 5 -8.799 -0.362 1.258 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.772 -2.280 2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.129 -3.618 0.226 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.600 -3.528 1.175 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.049 -1.462 -0.511 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.352 -2.122 -2.780 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.954 -1.777 -1.734 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.402 -3.461 -2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.435 -3.025 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.564 -4.397 -1.096 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.562 -3.336 -0.074 1.00 0.00 H new ATOM 89 N TRP A 6 -6.811 0.006 -0.109 1.00 0.00 N ATOM 90 CA TRP A 6 -5.966 0.849 -0.948 1.00 0.00 C ATOM 91 C TRP A 6 -4.909 1.573 -0.119 1.00 0.00 C ATOM 92 O TRP A 6 -3.838 1.906 -0.625 1.00 0.00 O ATOM 93 CB TRP A 6 -6.818 1.866 -1.718 1.00 0.00 C ATOM 94 CG TRP A 6 -7.246 3.045 -0.894 1.00 0.00 C ATOM 95 CD1 TRP A 6 -8.417 3.182 -0.205 1.00 0.00 C ATOM 96 CD2 TRP A 6 -6.508 4.255 -0.675 1.00 0.00 C ATOM 97 NE1 TRP A 6 -8.452 4.401 0.429 1.00 0.00 N ATOM 98 CE2 TRP A 6 -7.292 5.078 0.156 1.00 0.00 C ATOM 99 CE3 TRP A 6 -5.260 4.721 -1.100 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -6.868 6.339 0.569 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -4.840 5.971 -0.689 1.00 0.00 C ATOM 102 CH2 TRP A 6 -5.642 6.768 0.139 1.00 0.00 C ATOM 0 H TRP A 6 -7.793 0.280 -0.090 1.00 0.00 H new ATOM 0 HA TRP A 6 -5.455 0.202 -1.661 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.252 2.222 -2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -7.705 1.364 -2.105 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -9.201 2.441 -0.164 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -9.217 4.746 1.009 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.635 4.114 -1.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.485 6.956 1.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.878 6.340 -1.011 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.285 7.741 0.444 1.00 0.00 H new ATOM 113 N ASN A 7 -5.219 1.821 1.152 1.00 0.00 N ATOM 114 CA ASN A 7 -4.292 2.516 2.040 1.00 0.00 C ATOM 115 C ASN A 7 -2.935 1.836 2.057 1.00 0.00 C ATOM 116 O ASN A 7 -1.911 2.459 1.789 1.00 0.00 O ATOM 117 CB ASN A 7 -4.851 2.576 3.460 1.00 0.00 C ATOM 118 CG ASN A 7 -6.288 3.043 3.492 1.00 0.00 C ATOM 119 OD1 ASN A 7 -7.211 2.100 3.380 1.00 0.00 O flip ATOM 120 ND2 ASN A 7 -6.567 4.236 3.616 1.00 0.00 N flip ATOM 0 H ASN A 7 -6.101 1.552 1.588 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.169 3.530 1.659 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.782 1.589 3.917 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.239 3.249 4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.822 4.928 3.699 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.543 4.532 3.636 1.00 0.00 H new ATOM 127 N TRP A 8 -2.943 0.557 2.384 1.00 0.00 N ATOM 128 CA TRP A 8 -1.718 -0.225 2.455 1.00 0.00 C ATOM 129 C TRP A 8 -1.338 -0.796 1.088 1.00 0.00 C ATOM 130 O TRP A 8 -0.176 -1.127 0.849 1.00 0.00 O ATOM 131 CB TRP A 8 -1.873 -1.341 3.492 1.00 0.00 C ATOM 132 CG TRP A 8 -2.198 -2.675 2.900 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.437 -3.177 2.638 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.263 -3.672 2.496 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.327 -4.436 2.095 1.00 0.00 N ATOM 136 CE2 TRP A 8 -1.999 -4.761 1.998 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.129 -3.744 2.509 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.384 -5.914 1.517 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.739 -4.884 2.032 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.016 -5.958 1.540 1.00 0.00 C ATOM 0 H TRP A 8 -3.789 0.033 2.606 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.907 0.434 2.765 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.949 -1.423 4.064 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.659 -1.065 4.195 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.367 -2.663 2.828 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.106 -5.030 1.811 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.719 -2.921 2.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.965 -6.743 1.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.817 -4.951 2.037 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.492 -6.837 1.172 1.00 0.00 H new ATOM 151 N PHE A 9 -2.316 -0.906 0.194 1.00 0.00 N ATOM 152 CA PHE A 9 -2.066 -1.434 -1.143 1.00 0.00 C ATOM 153 C PHE A 9 -1.116 -0.525 -1.912 1.00 0.00 C ATOM 154 O PHE A 9 -0.380 -0.980 -2.787 1.00 0.00 O ATOM 155 CB PHE A 9 -3.378 -1.592 -1.913 1.00 0.00 C ATOM 156 CG PHE A 9 -3.288 -2.560 -3.060 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.390 -3.924 -2.841 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.100 -2.104 -4.356 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.307 -4.817 -3.893 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.017 -2.993 -5.412 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.120 -4.351 -5.180 1.00 0.00 C ATOM 0 H PHE A 9 -3.284 -0.638 0.370 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.601 -2.414 -1.038 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.155 -1.927 -1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.686 -0.618 -2.293 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.536 -4.294 -1.837 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.018 -1.043 -4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.388 -5.878 -3.709 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.872 -2.626 -6.417 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.054 -5.047 -6.003 1.00 0.00 H new ATOM 171 N ASN A 10 -1.132 0.761 -1.576 1.00 0.00 N ATOM 172 CA ASN A 10 -0.263 1.727 -2.235 1.00 0.00 C ATOM 173 C ASN A 10 1.049 1.875 -1.474 1.00 0.00 C ATOM 174 O ASN A 10 1.984 2.517 -1.949 1.00 0.00 O ATOM 175 CB ASN A 10 -0.961 3.084 -2.364 1.00 0.00 C ATOM 176 CG ASN A 10 -1.038 3.836 -1.049 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.077 4.428 -0.636 1.00 0.00 O flip ATOM 178 ND2 ASN A 10 -2.091 3.891 -0.414 1.00 0.00 N flip ATOM 0 H ASN A 10 -1.735 1.156 -0.854 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.042 1.357 -3.236 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.428 3.693 -3.094 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.969 2.933 -2.750 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.925 3.422 -0.767 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.130 4.406 0.466 1.00 0.00 H new ATOM 185 N ILE A 11 1.111 1.269 -0.292 1.00 0.00 N ATOM 186 CA ILE A 11 2.312 1.328 0.532 1.00 0.00 C ATOM 187 C ILE A 11 3.347 0.320 0.047 1.00 0.00 C ATOM 188 O ILE A 11 4.549 0.544 0.169 1.00 0.00 O ATOM 189 CB ILE A 11 1.999 1.058 2.019 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.884 1.991 2.505 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.255 1.232 2.864 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.554 1.838 3.976 1.00 0.00 C ATOM 0 H ILE A 11 0.345 0.733 0.115 1.00 0.00 H new ATOM 0 HA ILE A 11 2.712 2.338 0.440 1.00 0.00 H new ATOM 0 HB ILE A 11 1.655 0.029 2.124 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.178 3.023 2.314 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.016 1.802 1.919 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.019 1.038 3.910 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.019 0.531 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.626 2.251 2.758 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.243 2.531 4.244 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.228 0.816 4.171 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.440 2.056 4.572 1.00 0.00 H new ATOM 204 N THR A 12 2.871 -0.788 -0.512 1.00 0.00 N ATOM 205 CA THR A 12 3.755 -1.830 -1.023 1.00 0.00 C ATOM 206 C THR A 12 4.595 -1.316 -2.191 1.00 0.00 C ATOM 207 O THR A 12 5.470 -2.020 -2.694 1.00 0.00 O ATOM 208 CB THR A 12 2.958 -3.065 -1.484 1.00 0.00 C ATOM 209 OG1 THR A 12 1.581 -2.718 -1.673 1.00 0.00 O ATOM 210 CG2 THR A 12 3.065 -4.191 -0.467 1.00 0.00 C ATOM 0 H THR A 12 1.877 -0.988 -0.623 1.00 0.00 H new ATOM 0 HA THR A 12 4.414 -2.116 -0.203 1.00 0.00 H new ATOM 0 HB THR A 12 3.380 -3.408 -2.429 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.517 -1.955 -2.284 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.494 -5.051 -0.815 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.111 -4.474 -0.346 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.667 -3.855 0.491 1.00 0.00 H new ATOM 218 N ASN A 13 4.319 -0.087 -2.619 1.00 0.00 N ATOM 219 CA ASN A 13 5.046 0.518 -3.731 1.00 0.00 C ATOM 220 C ASN A 13 6.316 1.221 -3.253 1.00 0.00 C ATOM 221 O ASN A 13 7.397 0.998 -3.799 1.00 0.00 O ATOM 222 CB ASN A 13 4.151 1.509 -4.474 1.00 0.00 C ATOM 223 CG ASN A 13 2.986 0.829 -5.167 1.00 0.00 C ATOM 224 OD1 ASN A 13 1.895 0.633 -4.435 1.00 0.00 O flip ATOM 225 ND2 ASN A 13 3.066 0.483 -6.345 1.00 0.00 N flip ATOM 0 H ASN A 13 3.598 0.509 -2.213 1.00 0.00 H new ATOM 0 HA ASN A 13 5.338 -0.283 -4.410 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.770 2.249 -3.770 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.745 2.048 -5.212 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.924 0.654 -6.869 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.274 0.026 -6.797 1.00 0.00 H new ATOM 232 N TRP A 14 6.184 2.073 -2.238 1.00 0.00 N ATOM 233 CA TRP A 14 7.333 2.804 -1.706 1.00 0.00 C ATOM 234 C TRP A 14 8.012 2.023 -0.588 1.00 0.00 C ATOM 235 O TRP A 14 9.240 2.004 -0.495 1.00 0.00 O ATOM 236 CB TRP A 14 6.933 4.198 -1.204 1.00 0.00 C ATOM 237 CG TRP A 14 5.579 4.263 -0.564 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.373 4.190 -1.195 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.292 4.433 0.830 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.354 4.291 -0.283 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.891 4.443 0.968 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.083 4.573 1.975 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.265 4.589 2.203 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.460 4.717 3.201 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.063 4.724 3.306 1.00 0.00 C ATOM 0 H TRP A 14 5.300 2.273 -1.770 1.00 0.00 H new ATOM 0 HA TRP A 14 8.040 2.927 -2.526 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.678 4.539 -0.485 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.958 4.894 -2.043 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.239 4.070 -2.260 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.358 4.258 -0.501 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.161 4.569 1.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.188 4.595 2.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.060 4.826 4.092 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.606 4.838 4.278 1.00 0.00 H new ATOM 256 N LEU A 15 7.216 1.373 0.257 1.00 0.00 N ATOM 257 CA LEU A 15 7.767 0.588 1.354 1.00 0.00 C ATOM 258 C LEU A 15 8.694 -0.492 0.803 1.00 0.00 C ATOM 259 O LEU A 15 9.707 -0.826 1.416 1.00 0.00 O ATOM 260 CB LEU A 15 6.645 -0.025 2.206 1.00 0.00 C ATOM 261 CG LEU A 15 6.305 -1.488 1.914 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.227 -2.418 2.687 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.852 -1.774 2.258 1.00 0.00 C ATOM 0 H LEU A 15 6.197 1.375 0.203 1.00 0.00 H new ATOM 0 HA LEU A 15 8.347 1.245 2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.925 0.060 3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.743 0.572 2.068 1.00 0.00 H new ATOM 0 HG LEU A 15 6.451 -1.668 0.849 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.969 -3.453 2.465 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.260 -2.231 2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.114 -2.237 3.756 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.626 -2.819 2.044 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.683 -1.575 3.316 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.204 -1.133 1.660 1.00 0.00 H new ATOM 275 N TRP A 16 8.350 -1.013 -0.374 1.00 0.00 N ATOM 276 CA TRP A 16 9.167 -2.031 -1.023 1.00 0.00 C ATOM 277 C TRP A 16 10.521 -1.435 -1.374 1.00 0.00 C ATOM 278 O TRP A 16 11.549 -2.113 -1.330 1.00 0.00 O ATOM 279 CB TRP A 16 8.479 -2.546 -2.290 1.00 0.00 C ATOM 280 CG TRP A 16 8.225 -4.023 -2.278 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.656 -4.936 -3.197 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.477 -4.758 -1.303 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.223 -6.193 -2.853 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.497 -6.110 -1.694 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.793 -4.404 -0.138 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.859 -7.107 -0.959 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.160 -5.393 0.591 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.197 -6.731 0.178 1.00 0.00 C ATOM 0 H TRP A 16 7.514 -0.747 -0.894 1.00 0.00 H new ATOM 0 HA TRP A 16 9.300 -2.870 -0.340 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.530 -2.024 -2.416 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.096 -2.299 -3.154 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.251 -4.704 -4.068 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.411 -7.049 -3.375 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.759 -3.375 0.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.886 -8.139 -1.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.628 -5.130 1.494 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.693 -7.481 0.769 1.00 0.00 H new ATOM 299 N TYR A 17 10.504 -0.149 -1.709 1.00 0.00 N ATOM 300 CA TYR A 17 11.715 0.577 -2.057 1.00 0.00 C ATOM 301 C TYR A 17 12.557 0.819 -0.806 1.00 0.00 C ATOM 302 O TYR A 17 13.786 0.850 -0.864 1.00 0.00 O ATOM 303 CB TYR A 17 11.347 1.907 -2.735 1.00 0.00 C ATOM 304 CG TYR A 17 12.234 3.073 -2.349 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.486 3.242 -2.929 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.817 4.004 -1.406 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.296 4.305 -2.579 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.621 5.071 -1.052 1.00 0.00 C ATOM 309 CZ TYR A 17 13.859 5.217 -1.641 1.00 0.00 C ATOM 310 OH TYR A 17 14.663 6.277 -1.291 1.00 0.00 O ATOM 0 H TYR A 17 9.655 0.414 -1.746 1.00 0.00 H new ATOM 0 HA TYR A 17 12.304 -0.016 -2.756 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.392 1.774 -3.816 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.315 2.154 -2.487 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.831 2.531 -3.665 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.848 3.892 -0.942 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.267 4.421 -3.038 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.281 5.787 -0.318 1.00 0.00 H new ATOM 0 HH TYR A 17 14.207 6.826 -0.619 1.00 0.00 H new ATOM 320 N ILE A 18 11.877 0.983 0.326 1.00 0.00 N ATOM 321 CA ILE A 18 12.546 1.216 1.600 1.00 0.00 C ATOM 322 C ILE A 18 13.156 -0.075 2.137 1.00 0.00 C ATOM 323 O ILE A 18 14.131 -0.049 2.889 1.00 0.00 O ATOM 324 CB ILE A 18 11.568 1.789 2.647 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.851 3.017 2.084 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.306 2.144 3.930 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.560 3.348 2.800 1.00 0.00 C ATOM 0 H ILE A 18 10.859 0.958 0.385 1.00 0.00 H new ATOM 0 HA ILE A 18 13.339 1.942 1.421 1.00 0.00 H new ATOM 0 HB ILE A 18 10.824 1.028 2.880 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.519 3.876 2.143 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.638 2.850 1.028 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.600 2.546 4.656 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.777 1.250 4.338 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.071 2.890 3.715 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.108 4.230 2.346 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.873 2.506 2.719 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.768 3.547 3.851 1.00 0.00 H new ATOM 339 N LYS A 19 12.575 -1.203 1.742 1.00 0.00 N ATOM 340 CA LYS A 19 13.057 -2.508 2.179 1.00 0.00 C ATOM 341 C LYS A 19 14.318 -2.907 1.418 1.00 0.00 C ATOM 342 O LYS A 19 15.132 -2.010 1.118 1.00 0.00 O ATOM 343 CB LYS A 19 11.970 -3.567 1.981 1.00 0.00 C ATOM 344 CG LYS A 19 10.853 -3.492 3.009 1.00 0.00 C ATOM 345 CD LYS A 19 11.048 -4.512 4.118 1.00 0.00 C ATOM 346 CE LYS A 19 10.002 -4.355 5.210 1.00 0.00 C ATOM 347 NZ LYS A 19 10.535 -4.738 6.551 1.00 0.00 N ATOM 0 H LYS A 19 11.768 -1.239 1.119 1.00 0.00 H new ATOM 0 HA LYS A 19 13.302 -2.441 3.239 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.543 -3.456 0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.426 -4.556 2.024 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.817 -2.490 3.437 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.894 -3.664 2.520 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.993 -5.518 3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.043 -4.398 4.547 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.659 -3.321 5.238 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.135 -4.972 4.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.791 -4.617 7.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.839 -5.732 6.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.346 -4.132 6.788 1.00 0.00 H new HETATM 361 N NH2 A 20 14.225 -3.239 0.136 1.00 0.00 N TER 364 NH2 A 20