USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 8 LYS NZ :NH3+ -144:sc= -3.46! (180deg=-6.7!) USER MOD Single : A 12 ASN : amide:sc= -0.171 K(o=-0.17,f=-1.2!) USER MOD Single : A 13 SER OG : rot -157:sc= -2.85! USER MOD Single : A 15 GLN : amide:sc= -0.388 K(o=-0.39,f=-2.2!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 92:sc= 1.07 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 148:sc= -0.121 (180deg=-0.841) USER MOD Single : A 36 THR OG1 : rot 71:sc= 0.899 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -7.961 -21.445 -21.371 1.00 0.00 N ATOM 60 CA PRO A 6 -6.505 -21.479 -21.196 1.00 0.00 C ATOM 61 C PRO A 6 -5.905 -20.124 -21.550 1.00 0.00 C ATOM 62 O PRO A 6 -4.771 -19.811 -21.185 1.00 0.00 O ATOM 63 CB PRO A 6 -6.042 -22.549 -22.176 1.00 0.00 C ATOM 64 CG PRO A 6 -7.107 -22.594 -23.220 1.00 0.00 C ATOM 65 CD PRO A 6 -8.391 -22.230 -22.533 1.00 0.00 C ATOM 0 HA PRO A 6 -6.202 -21.695 -20.172 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.074 -22.297 -22.609 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.929 -23.515 -21.683 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.888 -21.896 -24.028 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.173 -23.587 -23.665 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.043 -21.651 -23.187 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.948 -23.117 -22.232 1.00 0.00 H new ATOM 73 N ALA A 7 -6.693 -19.323 -22.270 1.00 0.00 N ATOM 74 CA ALA A 7 -6.286 -17.994 -22.693 1.00 0.00 C ATOM 75 C ALA A 7 -6.144 -17.072 -21.484 1.00 0.00 C ATOM 76 O ALA A 7 -5.148 -16.361 -21.351 1.00 0.00 O ATOM 77 CB ALA A 7 -7.327 -17.447 -23.667 1.00 0.00 C ATOM 0 H ALA A 7 -7.631 -19.584 -22.573 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.317 -18.047 -23.189 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.032 -16.449 -23.992 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.396 -18.105 -24.533 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.297 -17.396 -23.172 1.00 0.00 H new ATOM 83 N LYS A 8 -7.143 -17.087 -20.602 1.00 0.00 N ATOM 84 CA LYS A 8 -7.129 -16.253 -19.405 1.00 0.00 C ATOM 85 C LYS A 8 -6.556 -17.032 -18.224 1.00 0.00 C ATOM 86 O LYS A 8 -6.905 -16.773 -17.072 1.00 0.00 O ATOM 87 CB LYS A 8 -8.554 -15.815 -19.067 1.00 0.00 C ATOM 88 CG LYS A 8 -9.463 -15.627 -20.304 1.00 0.00 C ATOM 89 CD LYS A 8 -8.754 -15.061 -21.555 1.00 0.00 C ATOM 90 CE LYS A 8 -7.684 -13.999 -21.256 1.00 0.00 C ATOM 91 NZ LYS A 8 -7.930 -13.269 -19.975 1.00 0.00 N ATOM 0 H LYS A 8 -7.974 -17.671 -20.696 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.507 -15.379 -19.597 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.004 -16.556 -18.407 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.513 -14.877 -18.513 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.906 -16.589 -20.560 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.282 -14.960 -20.036 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.289 -15.884 -22.097 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.504 -14.627 -22.217 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.706 -14.478 -21.213 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.652 -13.282 -22.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.644 -12.275 -20.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.942 -13.314 -19.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.376 -13.709 -19.213 1.00 0.00 H new ATOM 105 N ALA A 9 -5.678 -17.984 -18.514 1.00 0.00 N ATOM 106 CA ALA A 9 -5.055 -18.805 -17.477 1.00 0.00 C ATOM 107 C ALA A 9 -4.496 -17.929 -16.361 1.00 0.00 C ATOM 108 O ALA A 9 -5.064 -17.859 -15.271 1.00 0.00 O ATOM 109 CB ALA A 9 -3.936 -19.646 -18.084 1.00 0.00 C ATOM 0 H ALA A 9 -5.379 -18.209 -19.463 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.814 -19.464 -17.054 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.476 -20.255 -17.306 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.347 -20.295 -18.858 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.184 -18.990 -18.523 1.00 0.00 H new ATOM 115 N ALA A 10 -3.374 -17.267 -16.636 1.00 0.00 N ATOM 116 CA ALA A 10 -2.728 -16.397 -15.654 1.00 0.00 C ATOM 117 C ALA A 10 -3.747 -15.477 -14.991 1.00 0.00 C ATOM 118 O ALA A 10 -3.809 -15.388 -13.765 1.00 0.00 O ATOM 119 CB ALA A 10 -1.641 -15.565 -16.329 1.00 0.00 C ATOM 0 H ALA A 10 -2.892 -17.316 -17.533 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.277 -17.024 -14.885 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.165 -14.920 -15.590 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.894 -16.228 -16.767 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.086 -14.952 -17.113 1.00 0.00 H new ATOM 125 N PHE A 11 -4.545 -14.789 -15.805 1.00 0.00 N ATOM 126 CA PHE A 11 -5.558 -13.874 -15.283 1.00 0.00 C ATOM 127 C PHE A 11 -6.419 -14.583 -14.244 1.00 0.00 C ATOM 128 O PHE A 11 -6.683 -14.043 -13.170 1.00 0.00 O ATOM 129 CB PHE A 11 -6.431 -13.346 -16.423 1.00 0.00 C ATOM 130 CG PHE A 11 -7.363 -12.224 -15.987 1.00 0.00 C ATOM 131 CD1 PHE A 11 -6.927 -11.299 -15.049 1.00 0.00 C ATOM 132 CD2 PHE A 11 -8.650 -12.106 -16.519 1.00 0.00 C ATOM 133 CE1 PHE A 11 -7.759 -10.269 -14.644 1.00 0.00 C ATOM 134 CE2 PHE A 11 -9.477 -11.073 -16.107 1.00 0.00 C ATOM 135 CZ PHE A 11 -9.032 -10.157 -15.172 1.00 0.00 C ATOM 0 H PHE A 11 -4.511 -14.847 -16.823 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.058 -13.030 -14.807 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.790 -12.986 -17.228 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.023 -14.166 -16.829 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.934 -11.383 -14.633 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.000 -12.819 -17.251 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.413 -9.552 -13.914 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -10.472 -10.983 -16.518 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.679 -9.353 -14.854 1.00 0.00 H new ATOM 145 N ASN A 12 -6.849 -15.801 -14.567 1.00 0.00 N ATOM 146 CA ASN A 12 -7.674 -16.590 -13.657 1.00 0.00 C ATOM 147 C ASN A 12 -6.852 -17.039 -12.452 1.00 0.00 C ATOM 148 O ASN A 12 -7.349 -17.070 -11.326 1.00 0.00 O ATOM 149 CB ASN A 12 -8.237 -17.807 -14.386 1.00 0.00 C ATOM 150 CG ASN A 12 -9.623 -18.150 -13.855 1.00 0.00 C ATOM 151 OD1 ASN A 12 -10.430 -17.263 -13.578 1.00 0.00 O ATOM 152 ND2 ASN A 12 -9.900 -19.442 -13.715 1.00 0.00 N ATOM 0 H ASN A 12 -6.639 -16.262 -15.452 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.500 -15.971 -13.307 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -8.290 -17.606 -15.456 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -7.569 -18.659 -14.255 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -10.813 -19.733 -13.365 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -9.200 -20.143 -13.957 1.00 0.00 H new ATOM 159 N SER A 13 -5.593 -17.387 -12.698 1.00 0.00 N ATOM 160 CA SER A 13 -4.693 -17.838 -11.643 1.00 0.00 C ATOM 161 C SER A 13 -4.646 -16.826 -10.505 1.00 0.00 C ATOM 162 O SER A 13 -4.466 -17.194 -9.345 1.00 0.00 O ATOM 163 CB SER A 13 -3.297 -18.040 -12.215 1.00 0.00 C ATOM 164 OG SER A 13 -3.375 -18.355 -13.598 1.00 0.00 O ATOM 0 H SER A 13 -5.171 -17.365 -13.626 1.00 0.00 H new ATOM 0 HA SER A 13 -5.065 -18.783 -11.247 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.704 -17.137 -12.073 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.789 -18.842 -11.680 1.00 0.00 H new ATOM 0 HG SER A 13 -2.562 -18.828 -13.872 1.00 0.00 H new ATOM 170 N LEU A 14 -4.802 -15.549 -10.841 1.00 0.00 N ATOM 171 CA LEU A 14 -4.769 -14.486 -9.838 1.00 0.00 C ATOM 172 C LEU A 14 -5.708 -14.809 -8.683 1.00 0.00 C ATOM 173 O LEU A 14 -5.518 -14.333 -7.565 1.00 0.00 O ATOM 174 CB LEU A 14 -5.155 -13.151 -10.469 1.00 0.00 C ATOM 175 CG LEU A 14 -5.094 -12.018 -9.444 1.00 0.00 C ATOM 176 CD1 LEU A 14 -3.698 -11.903 -8.830 1.00 0.00 C ATOM 177 CD2 LEU A 14 -5.514 -10.682 -10.062 1.00 0.00 C ATOM 0 H LEU A 14 -4.952 -15.224 -11.796 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.753 -14.413 -9.449 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.484 -12.931 -11.299 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.162 -13.218 -10.882 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.800 -12.262 -8.650 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.685 -11.089 -8.105 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.442 -12.838 -8.331 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.970 -11.700 -9.616 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.459 -9.898 -9.306 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.846 -10.437 -10.888 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.536 -10.758 -10.433 1.00 0.00 H new ATOM 189 N GLN A 15 -6.719 -15.623 -8.957 1.00 0.00 N ATOM 190 CA GLN A 15 -7.687 -16.016 -7.940 1.00 0.00 C ATOM 191 C GLN A 15 -6.992 -16.762 -6.806 1.00 0.00 C ATOM 192 O GLN A 15 -7.469 -16.772 -5.671 1.00 0.00 O ATOM 193 CB GLN A 15 -8.760 -16.902 -8.563 1.00 0.00 C ATOM 194 CG GLN A 15 -9.821 -17.294 -7.538 1.00 0.00 C ATOM 195 CD GLN A 15 -10.022 -18.808 -7.545 1.00 0.00 C ATOM 196 OE1 GLN A 15 -9.115 -19.559 -7.901 1.00 0.00 O ATOM 197 NE2 GLN A 15 -11.210 -19.256 -7.149 1.00 0.00 N ATOM 0 H GLN A 15 -6.891 -16.026 -9.878 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.153 -15.118 -7.534 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.231 -16.377 -9.394 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.299 -17.800 -8.974 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.518 -16.964 -6.544 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.762 -16.793 -7.767 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.934 -18.597 -6.862 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.397 -20.259 -7.132 1.00 0.00 H new ATOM 206 N ALA A 16 -5.860 -17.387 -7.121 1.00 0.00 N ATOM 207 CA ALA A 16 -5.097 -18.138 -6.130 1.00 0.00 C ATOM 208 C ALA A 16 -4.589 -17.211 -5.033 1.00 0.00 C ATOM 209 O ALA A 16 -4.345 -17.642 -3.907 1.00 0.00 O ATOM 210 CB ALA A 16 -3.919 -18.839 -6.802 1.00 0.00 C ATOM 0 H ALA A 16 -5.451 -17.388 -8.056 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.752 -18.885 -5.681 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.354 -19.398 -6.056 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.290 -19.524 -7.564 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.271 -18.096 -7.267 1.00 0.00 H new ATOM 216 N SER A 17 -4.431 -15.935 -5.370 1.00 0.00 N ATOM 217 CA SER A 17 -3.951 -14.944 -4.413 1.00 0.00 C ATOM 218 C SER A 17 -5.000 -14.688 -3.339 1.00 0.00 C ATOM 219 O SER A 17 -4.679 -14.587 -2.155 1.00 0.00 O ATOM 220 CB SER A 17 -3.623 -13.642 -5.134 1.00 0.00 C ATOM 221 OG SER A 17 -2.703 -12.874 -4.371 1.00 0.00 O ATOM 0 H SER A 17 -4.628 -15.563 -6.299 1.00 0.00 H new ATOM 0 HA SER A 17 -3.049 -15.329 -3.937 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.201 -13.858 -6.115 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.536 -13.070 -5.299 1.00 0.00 H new ATOM 0 HG SER A 17 -2.499 -12.041 -4.846 1.00 0.00 H new ATOM 227 N ALA A 18 -6.257 -14.582 -3.758 1.00 0.00 N ATOM 228 CA ALA A 18 -7.357 -14.333 -2.833 1.00 0.00 C ATOM 229 C ALA A 18 -7.751 -15.614 -2.111 1.00 0.00 C ATOM 230 O ALA A 18 -7.923 -15.622 -0.892 1.00 0.00 O ATOM 231 CB ALA A 18 -8.557 -13.774 -3.593 1.00 0.00 C ATOM 0 H ALA A 18 -6.540 -14.665 -4.735 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.029 -13.605 -2.091 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.375 -13.590 -2.897 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.277 -12.839 -4.079 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.877 -14.493 -4.347 1.00 0.00 H new ATOM 237 N THR A 19 -7.896 -16.697 -2.868 1.00 0.00 N ATOM 238 CA THR A 19 -8.276 -17.987 -2.297 1.00 0.00 C ATOM 239 C THR A 19 -7.390 -18.331 -1.103 1.00 0.00 C ATOM 240 O THR A 19 -7.811 -19.043 -0.191 1.00 0.00 O ATOM 241 CB THR A 19 -8.162 -19.078 -3.354 1.00 0.00 C ATOM 242 OG1 THR A 19 -8.666 -18.607 -4.595 1.00 0.00 O ATOM 243 CG2 THR A 19 -8.919 -20.331 -2.922 1.00 0.00 C ATOM 0 H THR A 19 -7.756 -16.708 -3.878 1.00 0.00 H new ATOM 0 HA THR A 19 -9.309 -17.921 -1.956 1.00 0.00 H new ATOM 0 HB THR A 19 -7.109 -19.336 -3.471 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.935 -18.218 -5.119 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.824 -21.097 -3.692 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.502 -20.703 -1.986 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.972 -20.089 -2.779 1.00 0.00 H new ATOM 251 N GLU A 20 -6.161 -17.825 -1.119 1.00 0.00 N ATOM 252 CA GLU A 20 -5.210 -18.078 -0.048 1.00 0.00 C ATOM 253 C GLU A 20 -5.787 -17.666 1.304 1.00 0.00 C ATOM 254 O GLU A 20 -5.379 -18.183 2.344 1.00 0.00 O ATOM 255 CB GLU A 20 -3.925 -17.303 -0.325 1.00 0.00 C ATOM 256 CG GLU A 20 -2.870 -18.188 -0.987 1.00 0.00 C ATOM 257 CD GLU A 20 -1.606 -17.384 -1.261 1.00 0.00 C ATOM 258 OE1 GLU A 20 -1.526 -16.224 -0.805 1.00 0.00 O ATOM 259 OE2 GLU A 20 -0.696 -17.916 -1.931 1.00 0.00 O ATOM 0 H GLU A 20 -5.801 -17.234 -1.868 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.997 -19.146 -0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.144 -16.452 -0.969 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.532 -16.903 0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.638 -19.035 -0.341 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.260 -18.596 -1.920 1.00 0.00 H new ATOM 266 N TYR A 21 -6.735 -16.735 1.285 1.00 0.00 N ATOM 267 CA TYR A 21 -7.362 -16.258 2.515 1.00 0.00 C ATOM 268 C TYR A 21 -8.618 -17.066 2.825 1.00 0.00 C ATOM 269 O TYR A 21 -8.846 -17.459 3.968 1.00 0.00 O ATOM 270 CB TYR A 21 -7.713 -14.780 2.380 1.00 0.00 C ATOM 271 CG TYR A 21 -6.569 -13.871 2.761 1.00 0.00 C ATOM 272 CD1 TYR A 21 -5.652 -13.468 1.804 1.00 0.00 C ATOM 273 CD2 TYR A 21 -6.434 -13.439 4.070 1.00 0.00 C ATOM 274 CE1 TYR A 21 -4.603 -12.634 2.157 1.00 0.00 C ATOM 275 CE2 TYR A 21 -5.385 -12.604 4.420 1.00 0.00 C ATOM 276 CZ TYR A 21 -4.474 -12.206 3.463 1.00 0.00 C ATOM 277 OH TYR A 21 -3.434 -11.377 3.814 1.00 0.00 O ATOM 0 H TYR A 21 -7.086 -16.296 0.434 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.657 -16.385 3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -8.008 -14.574 1.351 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.574 -14.557 3.010 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.755 -13.804 0.783 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.147 -13.753 4.818 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.888 -12.319 1.412 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.281 -12.265 5.440 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.490 -11.169 4.770 1.00 0.00 H new ATOM 287 N ILE A 22 -9.430 -17.312 1.801 1.00 0.00 N ATOM 288 CA ILE A 22 -10.656 -18.069 1.956 1.00 0.00 C ATOM 289 C ILE A 22 -10.338 -19.537 2.248 1.00 0.00 C ATOM 290 O ILE A 22 -11.155 -20.254 2.826 1.00 0.00 O ATOM 291 CB ILE A 22 -11.476 -17.943 0.667 1.00 0.00 C ATOM 292 CG1 ILE A 22 -11.945 -16.496 0.448 1.00 0.00 C ATOM 293 CG2 ILE A 22 -12.664 -18.892 0.670 1.00 0.00 C ATOM 294 CD1 ILE A 22 -12.705 -16.353 -0.881 1.00 0.00 C ATOM 0 H ILE A 22 -9.253 -16.992 0.849 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.231 -17.676 2.795 1.00 0.00 H new ATOM 0 HB ILE A 22 -10.824 -18.221 -0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -12.589 -16.191 1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.084 -15.827 0.451 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -13.224 -18.777 -0.258 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -12.309 -19.919 0.755 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -13.312 -18.661 1.516 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -13.024 -15.319 -1.008 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -12.051 -16.635 -1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -13.579 -17.004 -0.872 1.00 0.00 H new ATOM 306 N GLY A 23 -9.149 -19.976 1.843 1.00 0.00 N ATOM 307 CA GLY A 23 -8.723 -21.353 2.059 1.00 0.00 C ATOM 308 C GLY A 23 -7.308 -21.394 2.613 1.00 0.00 C ATOM 309 O GLY A 23 -6.359 -21.723 1.901 1.00 0.00 O ATOM 0 H GLY A 23 -8.463 -19.395 1.362 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.405 -21.846 2.752 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.768 -21.905 1.120 1.00 0.00 H new ATOM 313 N TYR A 24 -7.172 -21.051 3.888 1.00 0.00 N ATOM 314 CA TYR A 24 -5.869 -21.040 4.547 1.00 0.00 C ATOM 315 C TYR A 24 -5.553 -22.396 5.171 1.00 0.00 C ATOM 316 O TYR A 24 -5.017 -22.467 6.277 1.00 0.00 O ATOM 317 CB TYR A 24 -5.820 -19.947 5.615 1.00 0.00 C ATOM 318 CG TYR A 24 -7.106 -19.797 6.390 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.808 -20.917 6.791 1.00 0.00 C ATOM 320 CD2 TYR A 24 -7.579 -18.537 6.704 1.00 0.00 C ATOM 321 CE1 TYR A 24 -8.986 -20.778 7.507 1.00 0.00 C ATOM 322 CE2 TYR A 24 -8.756 -18.397 7.418 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.454 -19.518 7.816 1.00 0.00 C ATOM 324 OH TYR A 24 -10.625 -19.378 8.527 1.00 0.00 O ATOM 0 H TYR A 24 -7.949 -20.776 4.489 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.114 -20.830 3.789 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -5.011 -20.168 6.311 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -5.580 -18.996 5.138 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.438 -21.902 6.546 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.030 -17.661 6.392 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -9.536 -21.653 7.822 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.127 -17.413 7.663 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.814 -18.426 8.662 1.00 0.00 H new ATOM 334 N ALA A 25 -5.880 -23.474 4.460 1.00 0.00 N ATOM 335 CA ALA A 25 -5.617 -24.821 4.959 1.00 0.00 C ATOM 336 C ALA A 25 -4.124 -25.001 5.201 1.00 0.00 C ATOM 337 O ALA A 25 -3.714 -25.677 6.143 1.00 0.00 O ATOM 338 CB ALA A 25 -6.113 -25.863 3.954 1.00 0.00 C ATOM 0 H ALA A 25 -6.325 -23.441 3.543 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.150 -24.959 5.900 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.911 -26.863 4.337 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.186 -25.742 3.804 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.596 -25.727 3.004 1.00 0.00 H new ATOM 344 N TRP A 26 -3.316 -24.382 4.347 1.00 0.00 N ATOM 345 CA TRP A 26 -1.868 -24.462 4.470 1.00 0.00 C ATOM 346 C TRP A 26 -1.421 -23.760 5.744 1.00 0.00 C ATOM 347 O TRP A 26 -0.557 -24.253 6.469 1.00 0.00 O ATOM 348 CB TRP A 26 -1.202 -23.815 3.258 1.00 0.00 C ATOM 349 CG TRP A 26 -0.591 -24.819 2.329 1.00 0.00 C ATOM 350 CD1 TRP A 26 -0.929 -25.037 1.022 1.00 0.00 C ATOM 351 CD2 TRP A 26 0.469 -25.750 2.634 1.00 0.00 C ATOM 352 NE1 TRP A 26 -0.140 -26.035 0.523 1.00 0.00 N ATOM 353 CE2 TRP A 26 0.722 -26.491 1.472 1.00 0.00 C ATOM 354 CE3 TRP A 26 1.228 -26.024 3.773 1.00 0.00 C ATOM 355 CZ2 TRP A 26 1.691 -27.479 1.425 1.00 0.00 C ATOM 356 CZ3 TRP A 26 2.202 -27.013 3.733 1.00 0.00 C ATOM 357 CH2 TRP A 26 2.432 -27.734 2.568 1.00 0.00 C ATOM 0 H TRP A 26 -3.642 -23.819 3.561 1.00 0.00 H new ATOM 0 HA TRP A 26 -1.573 -25.510 4.516 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.940 -23.226 2.714 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.430 -23.124 3.598 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.694 -24.507 0.474 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.190 -26.390 -0.432 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.058 -25.468 4.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.865 -28.038 0.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.787 -27.224 4.616 1.00 0.00 H new ATOM 0 HH2 TRP A 26 3.194 -28.499 2.553 1.00 0.00 H new ATOM 368 N ALA A 27 -2.025 -22.606 6.016 1.00 0.00 N ATOM 369 CA ALA A 27 -1.702 -21.831 7.209 1.00 0.00 C ATOM 370 C ALA A 27 -2.067 -22.621 8.457 1.00 0.00 C ATOM 371 O ALA A 27 -1.344 -22.592 9.453 1.00 0.00 O ATOM 372 CB ALA A 27 -2.460 -20.508 7.191 1.00 0.00 C ATOM 0 H ALA A 27 -2.742 -22.187 5.424 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.631 -21.627 7.219 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.213 -19.935 8.085 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.177 -19.939 6.306 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.532 -20.703 7.169 1.00 0.00 H new ATOM 378 N MET A 28 -3.187 -23.335 8.397 1.00 0.00 N ATOM 379 CA MET A 28 -3.635 -24.138 9.519 1.00 0.00 C ATOM 380 C MET A 28 -2.620 -25.241 9.772 1.00 0.00 C ATOM 381 O MET A 28 -2.337 -25.594 10.916 1.00 0.00 O ATOM 382 CB MET A 28 -5.008 -24.735 9.200 1.00 0.00 C ATOM 383 CG MET A 28 -5.650 -25.437 10.399 1.00 0.00 C ATOM 384 SD MET A 28 -5.471 -24.535 11.950 1.00 0.00 S ATOM 385 CE MET A 28 -5.502 -25.890 13.133 1.00 0.00 C ATOM 0 H MET A 28 -3.798 -23.371 7.581 1.00 0.00 H new ATOM 0 HA MET A 28 -3.722 -23.521 10.414 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.671 -23.942 8.853 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.907 -25.447 8.381 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.711 -25.586 10.196 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.205 -26.426 10.511 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.876 -25.640 13.989 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.526 -26.057 13.468 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.123 -26.796 12.659 1.00 0.00 H new ATOM 395 N VAL A 29 -2.058 -25.767 8.686 1.00 0.00 N ATOM 396 CA VAL A 29 -1.051 -26.815 8.773 1.00 0.00 C ATOM 397 C VAL A 29 0.176 -26.264 9.479 1.00 0.00 C ATOM 398 O VAL A 29 0.725 -26.890 10.385 1.00 0.00 O ATOM 399 CB VAL A 29 -0.682 -27.302 7.374 1.00 0.00 C ATOM 400 CG1 VAL A 29 0.443 -28.332 7.438 1.00 0.00 C ATOM 401 CG2 VAL A 29 -1.904 -27.888 6.673 1.00 0.00 C ATOM 0 H VAL A 29 -2.286 -25.482 7.734 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.447 -27.659 9.338 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.329 -26.447 6.797 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.689 -28.665 6.430 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.323 -27.881 7.897 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.121 -29.186 8.034 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.623 -28.230 5.677 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.287 -28.729 7.251 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.677 -27.124 6.589 1.00 0.00 H new ATOM 411 N VAL A 30 0.584 -25.068 9.068 1.00 0.00 N ATOM 412 CA VAL A 30 1.728 -24.397 9.666 1.00 0.00 C ATOM 413 C VAL A 30 1.454 -24.177 11.145 1.00 0.00 C ATOM 414 O VAL A 30 2.322 -24.390 11.991 1.00 0.00 O ATOM 415 CB VAL A 30 1.968 -23.068 8.953 1.00 0.00 C ATOM 416 CG1 VAL A 30 3.025 -22.235 9.670 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.375 -23.309 7.503 1.00 0.00 C ATOM 0 H VAL A 30 0.135 -24.542 8.318 1.00 0.00 H new ATOM 0 HA VAL A 30 2.623 -25.010 9.561 1.00 0.00 H new ATOM 0 HB VAL A 30 1.034 -22.507 8.969 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.172 -21.296 9.137 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.695 -22.027 10.688 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.965 -22.786 9.699 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.542 -22.352 7.008 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.292 -23.897 7.476 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.582 -23.850 6.987 1.00 0.00 H new ATOM 427 N VAL A 31 0.224 -23.774 11.447 1.00 0.00 N ATOM 428 CA VAL A 31 -0.194 -23.551 12.823 1.00 0.00 C ATOM 429 C VAL A 31 0.011 -24.842 13.614 1.00 0.00 C ATOM 430 O VAL A 31 0.636 -24.848 14.674 1.00 0.00 O ATOM 431 CB VAL A 31 -1.664 -23.078 12.832 1.00 0.00 C ATOM 432 CG1 VAL A 31 -2.584 -24.021 13.606 1.00 0.00 C ATOM 433 CG2 VAL A 31 -1.758 -21.666 13.406 1.00 0.00 C ATOM 0 H VAL A 31 -0.502 -23.595 10.753 1.00 0.00 H new ATOM 0 HA VAL A 31 0.403 -22.772 13.298 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.004 -23.079 11.797 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.604 -23.638 13.578 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.556 -25.011 13.151 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.249 -24.087 14.641 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.799 -21.342 13.408 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.375 -21.662 14.427 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.167 -20.984 12.794 1.00 0.00 H new ATOM 443 N ILE A 32 -0.520 -25.932 13.073 1.00 0.00 N ATOM 444 CA ILE A 32 -0.405 -27.243 13.697 1.00 0.00 C ATOM 445 C ILE A 32 1.059 -27.526 14.028 1.00 0.00 C ATOM 446 O ILE A 32 1.387 -27.917 15.149 1.00 0.00 O ATOM 447 CB ILE A 32 -0.972 -28.302 12.744 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.498 -28.242 12.729 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.510 -29.713 13.117 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.080 -29.260 11.752 1.00 0.00 C ATOM 0 H ILE A 32 -1.039 -25.932 12.195 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.974 -27.270 14.627 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.590 -28.079 11.748 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.882 -28.434 13.731 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.823 -27.239 12.450 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.935 -30.432 12.416 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.578 -29.763 13.073 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.844 -29.950 14.127 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.168 -29.194 11.763 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.714 -29.050 10.747 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.774 -30.264 12.047 1.00 0.00 H new ATOM 462 N VAL A 33 1.936 -27.323 13.047 1.00 0.00 N ATOM 463 CA VAL A 33 3.356 -27.551 13.233 1.00 0.00 C ATOM 464 C VAL A 33 3.851 -26.805 14.465 1.00 0.00 C ATOM 465 O VAL A 33 4.510 -27.381 15.329 1.00 0.00 O ATOM 466 CB VAL A 33 4.112 -27.089 11.995 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.608 -27.292 12.179 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.619 -27.837 10.760 1.00 0.00 C ATOM 0 H VAL A 33 1.681 -27.000 12.114 1.00 0.00 H new ATOM 0 HA VAL A 33 3.533 -28.616 13.382 1.00 0.00 H new ATOM 0 HB VAL A 33 3.924 -26.025 11.852 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.133 -26.957 11.285 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.950 -26.716 13.039 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.814 -28.349 12.346 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.170 -27.495 9.884 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.779 -28.907 10.894 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.556 -27.644 10.618 1.00 0.00 H new ATOM 478 N GLY A 34 3.516 -25.520 14.543 1.00 0.00 N ATOM 479 CA GLY A 34 3.915 -24.694 15.676 1.00 0.00 C ATOM 480 C GLY A 34 3.304 -25.234 16.960 1.00 0.00 C ATOM 481 O GLY A 34 3.923 -25.190 18.024 1.00 0.00 O ATOM 0 H GLY A 34 2.970 -25.029 13.835 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.002 -24.679 15.760 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.593 -23.665 15.516 1.00 0.00 H new ATOM 485 N ALA A 35 2.084 -25.753 16.851 1.00 0.00 N ATOM 486 CA ALA A 35 1.384 -26.314 17.999 1.00 0.00 C ATOM 487 C ALA A 35 2.070 -27.595 18.449 1.00 0.00 C ATOM 488 O ALA A 35 2.231 -27.843 19.644 1.00 0.00 O ATOM 489 CB ALA A 35 -0.070 -26.604 17.633 1.00 0.00 C ATOM 0 H ALA A 35 1.560 -25.796 15.977 1.00 0.00 H new ATOM 0 HA ALA A 35 1.407 -25.592 18.815 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.586 -27.023 18.497 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.561 -25.679 17.331 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.103 -27.317 16.810 1.00 0.00 H new ATOM 495 N THR A 36 2.479 -28.407 17.480 1.00 0.00 N ATOM 496 CA THR A 36 3.157 -29.664 17.769 1.00 0.00 C ATOM 497 C THR A 36 4.470 -29.393 18.489 1.00 0.00 C ATOM 498 O THR A 36 4.677 -29.850 19.612 1.00 0.00 O ATOM 499 CB THR A 36 3.412 -30.425 16.468 1.00 0.00 C ATOM 500 OG1 THR A 36 2.208 -30.524 15.723 1.00 0.00 O ATOM 501 CG2 THR A 36 3.967 -31.816 16.750 1.00 0.00 C ATOM 0 H THR A 36 2.352 -28.216 16.486 1.00 0.00 H new ATOM 0 HA THR A 36 2.524 -30.273 18.415 1.00 0.00 H new ATOM 0 HB THR A 36 4.152 -29.874 15.887 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.970 -29.643 15.367 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.140 -32.337 15.808 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.907 -31.729 17.294 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.251 -32.379 17.350 1.00 0.00 H new