USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00812 USER MOD Single : A 14 MET CE :methyl 144:sc= -0.439 (180deg=-3.58!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0146 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.169 USER MOD Single : A 32 THR OG1 : rot 43:sc= 0.0218 USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00797 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.241 -10.418 11.108 1.00 0.00 N ATOM 2 CA GLY A 1 -7.553 -10.700 10.555 1.00 0.00 C ATOM 3 C GLY A 1 -7.537 -10.801 9.044 1.00 0.00 C ATOM 4 O GLY A 1 -7.533 -11.899 8.488 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.306 -10.359 12.144 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.583 -11.179 10.846 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.892 -9.514 10.731 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.927 -11.634 10.974 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.247 -9.915 10.856 1.00 0.00 H new ATOM 8 N SER A 2 -7.529 -9.651 8.375 1.00 0.00 N ATOM 9 CA SER A 2 -7.518 -9.615 6.918 1.00 0.00 C ATOM 10 C SER A 2 -6.105 -9.388 6.390 1.00 0.00 C ATOM 11 O SER A 2 -5.469 -8.382 6.699 1.00 0.00 O ATOM 12 CB SER A 2 -8.448 -8.512 6.408 1.00 0.00 C ATOM 13 OG SER A 2 -9.806 -8.845 6.635 1.00 0.00 O ATOM 0 H SER A 2 -7.530 -8.733 8.820 1.00 0.00 H new ATOM 0 HA SER A 2 -7.873 -10.579 6.553 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.212 -7.573 6.908 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.282 -8.356 5.342 1.00 0.00 H new ATOM 0 HG SER A 2 -10.380 -8.124 6.302 1.00 0.00 H new ATOM 19 N SER A 3 -5.620 -10.334 5.592 1.00 0.00 N ATOM 20 CA SER A 3 -4.280 -10.241 5.023 1.00 0.00 C ATOM 21 C SER A 3 -4.343 -9.885 3.541 1.00 0.00 C ATOM 22 O SER A 3 -4.652 -10.729 2.701 1.00 0.00 O ATOM 23 CB SER A 3 -3.531 -11.562 5.211 1.00 0.00 C ATOM 24 OG SER A 3 -2.131 -11.352 5.260 1.00 0.00 O ATOM 0 H SER A 3 -6.134 -11.173 5.325 1.00 0.00 H new ATOM 0 HA SER A 3 -3.743 -9.450 5.546 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.862 -12.044 6.131 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.772 -12.240 4.392 1.00 0.00 H new ATOM 0 HG SER A 3 -1.675 -12.211 5.382 1.00 0.00 H new ATOM 30 N GLY A 4 -4.045 -8.628 3.228 1.00 0.00 N ATOM 31 CA GLY A 4 -4.073 -8.180 1.849 1.00 0.00 C ATOM 32 C GLY A 4 -3.152 -7.001 1.603 1.00 0.00 C ATOM 33 O GLY A 4 -3.010 -6.127 2.457 1.00 0.00 O ATOM 0 H GLY A 4 -3.785 -7.912 3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.785 -9.004 1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.093 -7.903 1.581 1.00 0.00 H new ATOM 37 N SER A 5 -2.523 -6.978 0.431 1.00 0.00 N ATOM 38 CA SER A 5 -1.606 -5.901 0.077 1.00 0.00 C ATOM 39 C SER A 5 -1.481 -5.770 -1.437 1.00 0.00 C ATOM 40 O SER A 5 -1.478 -6.767 -2.159 1.00 0.00 O ATOM 41 CB SER A 5 -0.229 -6.151 0.695 1.00 0.00 C ATOM 42 OG SER A 5 0.546 -4.965 0.712 1.00 0.00 O ATOM 0 H SER A 5 -2.632 -7.693 -0.288 1.00 0.00 H new ATOM 0 HA SER A 5 -2.009 -4.969 0.472 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.346 -6.527 1.711 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.293 -6.922 0.128 1.00 0.00 H new ATOM 0 HG SER A 5 1.420 -5.151 1.113 1.00 0.00 H new ATOM 48 N SER A 6 -1.377 -4.532 -1.911 1.00 0.00 N ATOM 49 CA SER A 6 -1.255 -4.269 -3.340 1.00 0.00 C ATOM 50 C SER A 6 0.164 -4.551 -3.826 1.00 0.00 C ATOM 51 O SER A 6 0.364 -5.070 -4.923 1.00 0.00 O ATOM 52 CB SER A 6 -1.631 -2.819 -3.647 1.00 0.00 C ATOM 53 OG SER A 6 -0.963 -1.923 -2.775 1.00 0.00 O ATOM 0 H SER A 6 -1.375 -3.696 -1.326 1.00 0.00 H new ATOM 0 HA SER A 6 -1.940 -4.934 -3.866 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.375 -2.585 -4.680 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.709 -2.691 -3.549 1.00 0.00 H new ATOM 0 HG SER A 6 -1.219 -1.002 -2.993 1.00 0.00 H new ATOM 59 N GLY A 7 1.145 -4.207 -2.998 1.00 0.00 N ATOM 60 CA GLY A 7 2.533 -4.430 -3.360 1.00 0.00 C ATOM 61 C GLY A 7 3.294 -3.136 -3.566 1.00 0.00 C ATOM 62 O GLY A 7 3.383 -2.630 -4.686 1.00 0.00 O ATOM 0 H GLY A 7 1.004 -3.778 -2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.020 -5.013 -2.578 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.576 -5.023 -4.274 1.00 0.00 H new ATOM 66 N LEU A 8 3.844 -2.596 -2.484 1.00 0.00 N ATOM 67 CA LEU A 8 4.601 -1.350 -2.550 1.00 0.00 C ATOM 68 C LEU A 8 6.052 -1.573 -2.137 1.00 0.00 C ATOM 69 O LEU A 8 6.378 -2.500 -1.396 1.00 0.00 O ATOM 70 CB LEU A 8 3.959 -0.292 -1.651 1.00 0.00 C ATOM 71 CG LEU A 8 2.636 0.295 -2.145 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.770 0.722 -0.970 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.889 1.470 -3.078 1.00 0.00 C ATOM 0 H LEU A 8 3.780 -3.001 -1.550 1.00 0.00 H new ATOM 0 HA LEU A 8 4.586 -0.998 -3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.794 -0.732 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.669 0.524 -1.520 1.00 0.00 H new ATOM 0 HG LEU A 8 2.103 -0.476 -2.701 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.833 1.137 -1.341 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.560 -0.142 -0.340 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.296 1.477 -0.386 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.936 1.875 -3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.443 2.244 -2.546 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.469 1.134 -3.937 1.00 0.00 H new ATOM 85 N PRO A 9 6.947 -0.700 -2.624 1.00 0.00 N ATOM 86 CA PRO A 9 8.378 -0.778 -2.317 1.00 0.00 C ATOM 87 C PRO A 9 8.679 -0.425 -0.865 1.00 0.00 C ATOM 88 O PRO A 9 7.852 0.177 -0.179 1.00 0.00 O ATOM 89 CB PRO A 9 9.000 0.256 -3.258 1.00 0.00 C ATOM 90 CG PRO A 9 7.904 1.229 -3.531 1.00 0.00 C ATOM 91 CD PRO A 9 6.629 0.431 -3.513 1.00 0.00 C ATOM 0 HA PRO A 9 8.769 -1.787 -2.452 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.858 0.745 -2.797 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.355 -0.209 -4.178 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.883 2.015 -2.776 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.046 1.716 -4.496 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.793 1.018 -3.133 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.353 0.092 -4.511 1.00 0.00 H new ATOM 99 N GLU A 10 9.866 -0.803 -0.402 1.00 0.00 N ATOM 100 CA GLU A 10 10.274 -0.526 0.971 1.00 0.00 C ATOM 101 C GLU A 10 10.174 0.966 1.277 1.00 0.00 C ATOM 102 O GLU A 10 10.694 1.799 0.536 1.00 0.00 O ATOM 103 CB GLU A 10 11.705 -1.012 1.208 1.00 0.00 C ATOM 104 CG GLU A 10 12.006 -1.332 2.662 1.00 0.00 C ATOM 105 CD GLU A 10 13.251 -2.183 2.827 1.00 0.00 C ATOM 106 OE1 GLU A 10 14.352 -1.690 2.505 1.00 0.00 O ATOM 107 OE2 GLU A 10 13.122 -3.340 3.278 1.00 0.00 O ATOM 0 H GLU A 10 10.562 -1.302 -0.957 1.00 0.00 H new ATOM 0 HA GLU A 10 9.600 -1.062 1.639 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.882 -1.902 0.605 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.401 -0.248 0.861 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.130 -0.402 3.217 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.154 -1.853 3.099 1.00 0.00 H new ATOM 114 N GLY A 11 9.501 1.294 2.375 1.00 0.00 N ATOM 115 CA GLY A 11 9.344 2.685 2.761 1.00 0.00 C ATOM 116 C GLY A 11 8.005 3.255 2.340 1.00 0.00 C ATOM 117 O GLY A 11 7.362 3.977 3.103 1.00 0.00 O ATOM 0 H GLY A 11 9.062 0.622 3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.449 2.773 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.144 3.276 2.314 1.00 0.00 H new ATOM 121 N TRP A 12 7.582 2.932 1.124 1.00 0.00 N ATOM 122 CA TRP A 12 6.310 3.419 0.602 1.00 0.00 C ATOM 123 C TRP A 12 5.140 2.670 1.232 1.00 0.00 C ATOM 124 O TRP A 12 4.994 1.462 1.046 1.00 0.00 O ATOM 125 CB TRP A 12 6.268 3.268 -0.920 1.00 0.00 C ATOM 126 CG TRP A 12 7.086 4.296 -1.641 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.410 4.211 -1.965 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.633 5.565 -2.126 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.808 5.349 -2.622 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.736 6.195 -2.734 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.403 6.229 -2.108 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.644 7.458 -3.316 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.314 7.481 -2.686 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.428 8.084 -3.284 1.00 0.00 C ATOM 0 H TRP A 12 8.101 2.335 0.480 1.00 0.00 H new ATOM 0 HA TRP A 12 6.221 4.475 0.858 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.626 2.274 -1.190 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.233 3.336 -1.256 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.050 3.371 -1.738 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.749 5.534 -2.970 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.538 5.772 -1.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.502 7.926 -3.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.369 8.004 -2.677 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.325 9.063 -3.729 1.00 0.00 H new ATOM 145 N GLU A 13 4.311 3.394 1.977 1.00 0.00 N ATOM 146 CA GLU A 13 3.156 2.796 2.634 1.00 0.00 C ATOM 147 C GLU A 13 1.856 3.298 2.011 1.00 0.00 C ATOM 148 O GLU A 13 1.862 4.215 1.191 1.00 0.00 O ATOM 149 CB GLU A 13 3.172 3.112 4.131 1.00 0.00 C ATOM 150 CG GLU A 13 2.461 2.072 4.981 1.00 0.00 C ATOM 151 CD GLU A 13 2.771 0.653 4.546 1.00 0.00 C ATOM 152 OE1 GLU A 13 3.907 0.194 4.788 1.00 0.00 O ATOM 153 OE2 GLU A 13 1.879 0.002 3.964 1.00 0.00 O ATOM 0 H GLU A 13 4.418 4.395 2.140 1.00 0.00 H new ATOM 0 HA GLU A 13 3.211 1.716 2.498 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.206 3.196 4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.704 4.083 4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.751 2.200 6.024 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.385 2.238 4.927 1.00 0.00 H new ATOM 160 N MET A 14 0.744 2.688 2.408 1.00 0.00 N ATOM 161 CA MET A 14 -0.564 3.073 1.889 1.00 0.00 C ATOM 162 C MET A 14 -1.507 3.462 3.024 1.00 0.00 C ATOM 163 O MET A 14 -1.662 2.722 3.995 1.00 0.00 O ATOM 164 CB MET A 14 -1.172 1.927 1.077 1.00 0.00 C ATOM 165 CG MET A 14 -2.553 2.239 0.524 1.00 0.00 C ATOM 166 SD MET A 14 -2.893 1.379 -1.022 1.00 0.00 S ATOM 167 CE MET A 14 -3.207 2.761 -2.118 1.00 0.00 C ATOM 0 H MET A 14 0.722 1.926 3.086 1.00 0.00 H new ATOM 0 HA MET A 14 -0.429 3.938 1.240 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.505 1.685 0.250 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.234 1.039 1.707 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.306 1.963 1.262 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.642 3.314 0.364 1.00 0.00 H new ATOM 0 HE1 MET A 14 -2.816 2.535 -3.110 1.00 0.00 H new ATOM 0 HE2 MET A 14 -4.281 2.937 -2.183 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.716 3.653 -1.729 1.00 0.00 H new ATOM 177 N ARG A 15 -2.131 4.628 2.895 1.00 0.00 N ATOM 178 CA ARG A 15 -3.056 5.116 3.911 1.00 0.00 C ATOM 179 C ARG A 15 -4.114 6.025 3.291 1.00 0.00 C ATOM 180 O ARG A 15 -3.948 6.517 2.175 1.00 0.00 O ATOM 181 CB ARG A 15 -2.295 5.872 5.003 1.00 0.00 C ATOM 182 CG ARG A 15 -1.235 5.033 5.696 1.00 0.00 C ATOM 183 CD ARG A 15 -0.920 5.571 7.084 1.00 0.00 C ATOM 184 NE ARG A 15 -1.827 5.035 8.096 1.00 0.00 N ATOM 185 CZ ARG A 15 -1.876 3.751 8.434 1.00 0.00 C ATOM 186 NH1 ARG A 15 -1.075 2.876 7.842 1.00 0.00 N ATOM 187 NH2 ARG A 15 -2.728 3.340 9.364 1.00 0.00 N ATOM 0 H ARG A 15 -2.013 5.252 2.097 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.556 4.255 4.355 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.822 6.750 4.563 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.006 6.232 5.747 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.579 4.002 5.773 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.327 5.022 5.094 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.107 5.318 7.347 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.988 6.659 7.076 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.457 5.682 8.569 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.419 3.188 7.126 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.114 1.891 8.103 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.347 4.010 9.821 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.764 2.354 9.622 1.00 0.00 H new ATOM 201 N PHE A 16 -5.201 6.242 4.023 1.00 0.00 N ATOM 202 CA PHE A 16 -6.288 7.089 3.545 1.00 0.00 C ATOM 203 C PHE A 16 -6.629 8.167 4.572 1.00 0.00 C ATOM 204 O PHE A 16 -6.803 7.878 5.756 1.00 0.00 O ATOM 205 CB PHE A 16 -7.528 6.245 3.243 1.00 0.00 C ATOM 206 CG PHE A 16 -7.339 5.290 2.100 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.689 4.080 2.291 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.810 5.601 0.835 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.514 3.200 1.240 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.637 4.724 -0.219 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.990 3.522 -0.017 1.00 0.00 C ATOM 0 H PHE A 16 -5.353 5.843 4.949 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.958 7.577 2.628 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.800 5.682 4.135 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.363 6.908 3.018 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.316 3.823 3.271 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.318 6.540 0.670 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -6.005 2.261 1.401 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.008 4.979 -1.201 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.856 2.835 -0.839 1.00 0.00 H new ATOM 221 N THR A 17 -6.723 9.408 4.108 1.00 0.00 N ATOM 222 CA THR A 17 -7.042 10.530 4.983 1.00 0.00 C ATOM 223 C THR A 17 -8.481 10.448 5.478 1.00 0.00 C ATOM 224 O THR A 17 -9.290 9.691 4.943 1.00 0.00 O ATOM 225 CB THR A 17 -6.831 11.878 4.270 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.670 11.955 3.112 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.376 12.052 3.859 1.00 0.00 C ATOM 0 H THR A 17 -6.583 9.663 3.130 1.00 0.00 H new ATOM 0 HA THR A 17 -6.364 10.470 5.834 1.00 0.00 H new ATOM 0 HB THR A 17 -7.094 12.676 4.964 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.532 12.816 2.664 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.252 13.012 3.357 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.742 12.021 4.745 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.091 11.248 3.180 1.00 0.00 H new ATOM 235 N VAL A 18 -8.795 11.235 6.502 1.00 0.00 N ATOM 236 CA VAL A 18 -10.139 11.254 7.069 1.00 0.00 C ATOM 237 C VAL A 18 -11.198 11.228 5.973 1.00 0.00 C ATOM 238 O VAL A 18 -12.255 10.618 6.130 1.00 0.00 O ATOM 239 CB VAL A 18 -10.359 12.497 7.950 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.489 12.429 9.197 1.00 0.00 C ATOM 241 CG2 VAL A 18 -10.075 13.766 7.161 1.00 0.00 C ATOM 0 H VAL A 18 -8.137 11.868 6.956 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.235 10.360 7.685 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.402 12.518 8.265 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.658 13.316 9.807 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.745 11.539 9.771 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.439 12.383 8.906 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.236 14.635 7.799 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.041 13.756 6.815 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.744 13.818 6.302 1.00 0.00 H new ATOM 251 N ASP A 19 -10.906 11.893 4.860 1.00 0.00 N ATOM 252 CA ASP A 19 -11.832 11.946 3.735 1.00 0.00 C ATOM 253 C ASP A 19 -11.888 10.603 3.014 1.00 0.00 C ATOM 254 O ASP A 19 -12.938 10.195 2.519 1.00 0.00 O ATOM 255 CB ASP A 19 -11.419 13.047 2.757 1.00 0.00 C ATOM 256 CG ASP A 19 -11.031 14.332 3.462 1.00 0.00 C ATOM 257 OD1 ASP A 19 -11.924 14.978 4.050 1.00 0.00 O ATOM 258 OD2 ASP A 19 -9.835 14.691 3.426 1.00 0.00 O ATOM 0 H ASP A 19 -10.035 12.403 4.713 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.825 12.171 4.124 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.580 12.698 2.155 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.242 13.247 2.071 1.00 0.00 H new ATOM 263 N GLY A 20 -10.748 9.919 2.958 1.00 0.00 N ATOM 264 CA GLY A 20 -10.688 8.630 2.294 1.00 0.00 C ATOM 265 C GLY A 20 -10.033 8.710 0.930 1.00 0.00 C ATOM 266 O GLY A 20 -10.523 8.124 -0.037 1.00 0.00 O ATOM 0 H GLY A 20 -9.866 10.235 3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.135 7.929 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.697 8.233 2.186 1.00 0.00 H new ATOM 270 N ILE A 21 -8.923 9.437 0.850 1.00 0.00 N ATOM 271 CA ILE A 21 -8.201 9.591 -0.407 1.00 0.00 C ATOM 272 C ILE A 21 -6.966 8.697 -0.444 1.00 0.00 C ATOM 273 O ILE A 21 -6.237 8.562 0.540 1.00 0.00 O ATOM 274 CB ILE A 21 -7.770 11.052 -0.632 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.997 11.965 -0.691 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.953 11.172 -1.910 1.00 0.00 C ATOM 277 CD1 ILE A 21 -8.682 13.419 -0.414 1.00 0.00 C ATOM 0 H ILE A 21 -8.505 9.928 1.640 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.885 9.295 -1.203 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.147 11.365 0.206 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.454 11.882 -1.677 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.734 11.617 0.033 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.656 12.210 -2.056 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.063 10.547 -1.833 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.554 10.844 -2.758 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.598 14.007 -0.473 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.252 13.515 0.583 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.969 13.784 -1.153 1.00 0.00 H new ATOM 289 N PRO A 22 -6.723 8.072 -1.606 1.00 0.00 N ATOM 290 CA PRO A 22 -5.574 7.182 -1.800 1.00 0.00 C ATOM 291 C PRO A 22 -4.250 7.939 -1.817 1.00 0.00 C ATOM 292 O PRO A 22 -3.961 8.681 -2.755 1.00 0.00 O ATOM 293 CB PRO A 22 -5.844 6.548 -3.166 1.00 0.00 C ATOM 294 CG PRO A 22 -6.706 7.533 -3.878 1.00 0.00 C ATOM 295 CD PRO A 22 -7.550 8.187 -2.819 1.00 0.00 C ATOM 0 HA PRO A 22 -5.477 6.459 -0.990 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.916 6.369 -3.709 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.345 5.585 -3.063 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.102 8.271 -4.406 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.329 7.039 -4.624 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.765 9.228 -3.062 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.509 7.683 -2.701 1.00 0.00 H new ATOM 303 N TYR A 23 -3.451 7.745 -0.774 1.00 0.00 N ATOM 304 CA TYR A 23 -2.158 8.411 -0.668 1.00 0.00 C ATOM 305 C TYR A 23 -1.125 7.495 -0.020 1.00 0.00 C ATOM 306 O TYR A 23 -1.464 6.635 0.792 1.00 0.00 O ATOM 307 CB TYR A 23 -2.291 9.703 0.140 1.00 0.00 C ATOM 308 CG TYR A 23 -2.287 9.483 1.637 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.442 9.096 2.304 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.128 9.663 2.382 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.444 8.894 3.671 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.120 9.463 3.749 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.279 9.079 4.389 1.00 0.00 C ATOM 314 OH TYR A 23 -2.277 8.879 5.751 1.00 0.00 O ATOM 0 H TYR A 23 -3.676 7.132 0.010 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.819 8.654 -1.675 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.472 10.372 -0.123 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.216 10.205 -0.143 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.354 8.950 1.745 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.218 9.964 1.884 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.351 8.593 4.175 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.210 9.607 4.313 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.379 9.050 6.105 1.00 0.00 H new ATOM 324 N PHE A 24 0.139 7.689 -0.383 1.00 0.00 N ATOM 325 CA PHE A 24 1.224 6.881 0.162 1.00 0.00 C ATOM 326 C PHE A 24 2.157 7.731 1.021 1.00 0.00 C ATOM 327 O PHE A 24 2.252 8.946 0.839 1.00 0.00 O ATOM 328 CB PHE A 24 2.014 6.220 -0.969 1.00 0.00 C ATOM 329 CG PHE A 24 1.151 5.476 -1.947 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.795 4.158 -1.714 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.697 6.095 -3.101 1.00 0.00 C ATOM 332 CE1 PHE A 24 0.001 3.470 -2.613 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.098 5.413 -4.002 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.445 4.098 -3.759 1.00 0.00 C ATOM 0 H PHE A 24 0.437 8.399 -1.052 1.00 0.00 H new ATOM 0 HA PHE A 24 0.786 6.106 0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.578 6.985 -1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.740 5.530 -0.539 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.142 3.662 -0.820 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.968 7.122 -3.298 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.270 2.443 -2.419 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.448 5.908 -4.896 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.064 3.562 -4.464 1.00 0.00 H new ATOM 344 N VAL A 25 2.843 7.084 1.957 1.00 0.00 N ATOM 345 CA VAL A 25 3.769 7.780 2.843 1.00 0.00 C ATOM 346 C VAL A 25 5.152 7.138 2.807 1.00 0.00 C ATOM 347 O VAL A 25 5.286 5.920 2.933 1.00 0.00 O ATOM 348 CB VAL A 25 3.257 7.787 4.296 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.255 8.480 5.210 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.893 8.456 4.376 1.00 0.00 C ATOM 0 H VAL A 25 2.775 6.080 2.122 1.00 0.00 H new ATOM 0 HA VAL A 25 3.839 8.807 2.484 1.00 0.00 H new ATOM 0 HB VAL A 25 3.150 6.755 4.631 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.876 8.475 6.232 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.208 7.953 5.174 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.397 9.509 4.880 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.546 8.452 5.409 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.971 9.484 4.023 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.183 7.911 3.753 1.00 0.00 H new ATOM 360 N ASP A 26 6.177 7.963 2.633 1.00 0.00 N ATOM 361 CA ASP A 26 7.550 7.477 2.581 1.00 0.00 C ATOM 362 C ASP A 26 8.231 7.623 3.939 1.00 0.00 C ATOM 363 O ASP A 26 8.450 8.735 4.419 1.00 0.00 O ATOM 364 CB ASP A 26 8.343 8.237 1.516 1.00 0.00 C ATOM 365 CG ASP A 26 9.481 7.413 0.945 1.00 0.00 C ATOM 366 OD1 ASP A 26 10.101 6.645 1.710 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.751 7.536 -0.268 1.00 0.00 O ATOM 0 H ASP A 26 6.083 8.973 2.525 1.00 0.00 H new ATOM 0 HA ASP A 26 7.524 6.419 2.319 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.672 8.533 0.710 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.743 9.153 1.950 1.00 0.00 H new ATOM 372 N HIS A 27 8.560 6.492 4.555 1.00 0.00 N ATOM 373 CA HIS A 27 9.213 6.494 5.859 1.00 0.00 C ATOM 374 C HIS A 27 10.654 6.984 5.743 1.00 0.00 C ATOM 375 O HIS A 27 11.157 7.676 6.627 1.00 0.00 O ATOM 376 CB HIS A 27 9.187 5.092 6.468 1.00 0.00 C ATOM 377 CG HIS A 27 7.844 4.695 6.999 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.369 5.104 8.227 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.871 3.922 6.460 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.164 4.599 8.422 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.839 3.879 7.364 1.00 0.00 N ATOM 0 H HIS A 27 8.385 5.563 4.172 1.00 0.00 H new ATOM 0 HA HIS A 27 8.666 7.175 6.511 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.498 4.371 5.712 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.917 5.042 7.276 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.902 3.431 5.498 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.550 4.749 9.297 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.963 3.373 7.239 1.00 0.00 H new ATOM 389 N ASN A 28 11.312 6.618 4.648 1.00 0.00 N ATOM 390 CA ASN A 28 12.695 7.020 4.418 1.00 0.00 C ATOM 391 C ASN A 28 12.773 8.484 3.997 1.00 0.00 C ATOM 392 O ASN A 28 13.544 9.262 4.559 1.00 0.00 O ATOM 393 CB ASN A 28 13.333 6.134 3.345 1.00 0.00 C ATOM 394 CG ASN A 28 13.537 4.708 3.820 1.00 0.00 C ATOM 395 OD1 ASN A 28 13.920 4.472 4.965 1.00 0.00 O ATOM 396 ND2 ASN A 28 13.281 3.749 2.937 1.00 0.00 N ATOM 0 H ASN A 28 10.910 6.044 3.906 1.00 0.00 H new ATOM 0 HA ASN A 28 13.243 6.900 5.353 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.701 6.131 2.457 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.294 6.558 3.052 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.400 2.770 3.198 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.965 3.991 1.998 1.00 0.00 H new ATOM 403 N ARG A 29 11.970 8.852 3.004 1.00 0.00 N ATOM 404 CA ARG A 29 11.950 10.222 2.506 1.00 0.00 C ATOM 405 C ARG A 29 11.141 11.125 3.433 1.00 0.00 C ATOM 406 O ARG A 29 11.320 12.342 3.442 1.00 0.00 O ATOM 407 CB ARG A 29 11.362 10.267 1.095 1.00 0.00 C ATOM 408 CG ARG A 29 12.403 10.118 -0.003 1.00 0.00 C ATOM 409 CD ARG A 29 13.311 11.336 -0.076 1.00 0.00 C ATOM 410 NE ARG A 29 12.755 12.385 -0.928 1.00 0.00 N ATOM 411 CZ ARG A 29 11.944 13.337 -0.484 1.00 0.00 C ATOM 412 NH1 ARG A 29 11.595 13.374 0.794 1.00 0.00 N ATOM 413 NH2 ARG A 29 11.478 14.257 -1.321 1.00 0.00 N ATOM 0 H ARG A 29 11.325 8.221 2.529 1.00 0.00 H new ATOM 0 HA ARG A 29 12.977 10.585 2.476 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.622 9.473 0.993 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.836 11.212 0.960 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.002 9.226 0.180 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.905 9.976 -0.962 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.469 11.731 0.928 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.287 11.038 -0.459 1.00 0.00 H new ATOM 0 HE ARG A 29 13.004 12.386 -1.917 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.950 12.669 1.440 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.971 14.107 1.131 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.743 14.232 -2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.855 14.988 -0.979 1.00 0.00 H new ATOM 427 N ARG A 30 10.250 10.518 4.212 1.00 0.00 N ATOM 428 CA ARG A 30 9.413 11.267 5.141 1.00 0.00 C ATOM 429 C ARG A 30 8.627 12.352 4.411 1.00 0.00 C ATOM 430 O ARG A 30 8.537 13.489 4.877 1.00 0.00 O ATOM 431 CB ARG A 30 10.270 11.895 6.241 1.00 0.00 C ATOM 432 CG ARG A 30 10.776 10.894 7.266 1.00 0.00 C ATOM 433 CD ARG A 30 11.510 11.585 8.405 1.00 0.00 C ATOM 434 NE ARG A 30 10.658 12.546 9.101 1.00 0.00 N ATOM 435 CZ ARG A 30 10.485 13.800 8.700 1.00 0.00 C ATOM 436 NH1 ARG A 30 11.101 14.243 7.612 1.00 0.00 N ATOM 437 NH2 ARG A 30 9.694 14.614 9.386 1.00 0.00 N ATOM 0 H ARG A 30 10.090 9.511 4.218 1.00 0.00 H new ATOM 0 HA ARG A 30 8.705 10.573 5.594 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.123 12.396 5.783 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.686 12.661 6.751 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.937 10.325 7.665 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.443 10.181 6.781 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.867 10.837 9.113 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.389 12.097 8.013 1.00 0.00 H new ATOM 0 HE ARG A 30 10.169 12.237 9.941 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.709 13.620 7.081 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.966 15.207 7.306 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.218 14.277 10.223 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.562 15.577 9.077 1.00 0.00 H new ATOM 451 N THR A 31 8.058 11.995 3.265 1.00 0.00 N ATOM 452 CA THR A 31 7.282 12.937 2.469 1.00 0.00 C ATOM 453 C THR A 31 5.935 12.342 2.071 1.00 0.00 C ATOM 454 O THR A 31 5.743 11.127 2.117 1.00 0.00 O ATOM 455 CB THR A 31 8.040 13.357 1.196 1.00 0.00 C ATOM 456 OG1 THR A 31 7.262 14.300 0.451 1.00 0.00 O ATOM 457 CG2 THR A 31 8.351 12.148 0.328 1.00 0.00 C ATOM 0 H THR A 31 8.120 11.058 2.866 1.00 0.00 H new ATOM 0 HA THR A 31 7.119 13.816 3.092 1.00 0.00 H new ATOM 0 HB THR A 31 8.980 13.820 1.495 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.752 14.563 -0.356 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.887 12.470 -0.565 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.969 11.447 0.889 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.421 11.660 0.037 1.00 0.00 H new ATOM 465 N THR A 32 5.004 13.207 1.679 1.00 0.00 N ATOM 466 CA THR A 32 3.675 12.767 1.274 1.00 0.00 C ATOM 467 C THR A 32 3.331 13.271 -0.123 1.00 0.00 C ATOM 468 O THR A 32 3.472 14.459 -0.417 1.00 0.00 O ATOM 469 CB THR A 32 2.597 13.251 2.262 1.00 0.00 C ATOM 470 OG1 THR A 32 2.749 14.654 2.503 1.00 0.00 O ATOM 471 CG2 THR A 32 2.689 12.492 3.578 1.00 0.00 C ATOM 0 H THR A 32 5.146 14.216 1.634 1.00 0.00 H new ATOM 0 HA THR A 32 3.691 11.677 1.271 1.00 0.00 H new ATOM 0 HB THR A 32 1.619 13.062 1.820 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.922 15.115 1.655 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.918 12.851 4.260 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.544 11.427 3.395 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.671 12.653 4.023 1.00 0.00 H new ATOM 479 N THR A 33 2.880 12.362 -0.981 1.00 0.00 N ATOM 480 CA THR A 33 2.516 12.715 -2.347 1.00 0.00 C ATOM 481 C THR A 33 1.288 11.936 -2.808 1.00 0.00 C ATOM 482 O THR A 33 1.008 10.848 -2.307 1.00 0.00 O ATOM 483 CB THR A 33 3.677 12.446 -3.324 1.00 0.00 C ATOM 484 OG1 THR A 33 3.322 12.888 -4.639 1.00 0.00 O ATOM 485 CG2 THR A 33 4.023 10.965 -3.359 1.00 0.00 C ATOM 0 H THR A 33 2.758 11.375 -0.754 1.00 0.00 H new ATOM 0 HA THR A 33 2.288 13.781 -2.349 1.00 0.00 H new ATOM 0 HB THR A 33 4.550 12.999 -2.977 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.065 12.715 -5.254 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.845 10.800 -4.055 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.320 10.637 -2.363 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.152 10.396 -3.684 1.00 0.00 H new ATOM 493 N TYR A 34 0.561 12.502 -3.764 1.00 0.00 N ATOM 494 CA TYR A 34 -0.639 11.862 -4.292 1.00 0.00 C ATOM 495 C TYR A 34 -0.294 10.926 -5.446 1.00 0.00 C ATOM 496 O TYR A 34 -0.891 9.860 -5.595 1.00 0.00 O ATOM 497 CB TYR A 34 -1.642 12.918 -4.758 1.00 0.00 C ATOM 498 CG TYR A 34 -2.204 13.758 -3.633 1.00 0.00 C ATOM 499 CD1 TYR A 34 -2.840 13.168 -2.549 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.096 15.144 -3.656 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.355 13.932 -1.520 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.606 15.916 -2.631 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.235 15.306 -1.565 1.00 0.00 C ATOM 504 OH TYR A 34 -3.746 16.071 -0.542 1.00 0.00 O ATOM 0 H TYR A 34 0.781 13.402 -4.190 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.088 11.273 -3.493 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.157 13.573 -5.482 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.464 12.423 -5.276 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -2.934 12.093 -2.510 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.605 15.625 -4.489 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.849 13.457 -0.685 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.513 16.992 -2.663 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.577 17.019 -0.726 1.00 0.00 H new ATOM 514 N ILE A 35 0.674 11.334 -6.261 1.00 0.00 N ATOM 515 CA ILE A 35 1.100 10.531 -7.400 1.00 0.00 C ATOM 516 C ILE A 35 1.664 9.189 -6.948 1.00 0.00 C ATOM 517 O ILE A 35 2.668 9.133 -6.238 1.00 0.00 O ATOM 518 CB ILE A 35 2.163 11.265 -8.239 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.607 12.592 -8.758 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.624 10.390 -9.394 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.399 12.432 -9.655 1.00 0.00 C ATOM 0 H ILE A 35 1.177 12.215 -6.153 1.00 0.00 H new ATOM 0 HA ILE A 35 0.216 10.362 -8.014 1.00 0.00 H new ATOM 0 HB ILE A 35 3.023 11.476 -7.604 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.338 13.221 -7.909 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.390 13.115 -9.307 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.375 10.923 -9.977 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.055 9.469 -9.003 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.773 10.150 -10.031 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.059 13.413 -9.985 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.668 11.830 -10.523 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.401 11.937 -9.104 1.00 0.00 H new ATOM 533 N ASP A 36 1.012 8.109 -7.367 1.00 0.00 N ATOM 534 CA ASP A 36 1.450 6.765 -7.006 1.00 0.00 C ATOM 535 C ASP A 36 2.809 6.453 -7.625 1.00 0.00 C ATOM 536 O ASP A 36 3.087 6.789 -8.777 1.00 0.00 O ATOM 537 CB ASP A 36 0.419 5.731 -7.461 1.00 0.00 C ATOM 538 CG ASP A 36 0.899 4.308 -7.260 1.00 0.00 C ATOM 539 OD1 ASP A 36 0.706 3.768 -6.152 1.00 0.00 O ATOM 540 OD2 ASP A 36 1.471 3.734 -8.211 1.00 0.00 O ATOM 0 H ASP A 36 0.180 8.138 -7.956 1.00 0.00 H new ATOM 0 HA ASP A 36 1.545 6.719 -5.921 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.509 5.880 -6.909 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.191 5.889 -8.515 1.00 0.00 H new ATOM 545 N PRO A 37 3.678 5.794 -6.845 1.00 0.00 N ATOM 546 CA PRO A 37 5.024 5.422 -7.294 1.00 0.00 C ATOM 547 C PRO A 37 4.997 4.328 -8.355 1.00 0.00 C ATOM 548 O PRO A 37 5.614 4.461 -9.412 1.00 0.00 O ATOM 549 CB PRO A 37 5.696 4.914 -6.017 1.00 0.00 C ATOM 550 CG PRO A 37 4.573 4.453 -5.154 1.00 0.00 C ATOM 551 CD PRO A 37 3.415 5.362 -5.461 1.00 0.00 C ATOM 0 HA PRO A 37 5.545 6.258 -7.761 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.390 4.101 -6.231 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.270 5.703 -5.531 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.320 3.414 -5.365 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.843 4.508 -4.099 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.462 4.841 -5.377 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.376 6.209 -4.776 1.00 0.00 H new ATOM 559 N ARG A 38 4.280 3.247 -8.066 1.00 0.00 N ATOM 560 CA ARG A 38 4.176 2.129 -8.996 1.00 0.00 C ATOM 561 C ARG A 38 3.904 2.625 -10.414 1.00 0.00 C ATOM 562 O ARG A 38 4.562 2.205 -11.367 1.00 0.00 O ATOM 563 CB ARG A 38 3.064 1.174 -8.556 1.00 0.00 C ATOM 564 CG ARG A 38 3.213 0.684 -7.126 1.00 0.00 C ATOM 565 CD ARG A 38 2.454 -0.615 -6.901 1.00 0.00 C ATOM 566 NE ARG A 38 2.881 -1.665 -7.821 1.00 0.00 N ATOM 567 CZ ARG A 38 2.193 -2.782 -8.031 1.00 0.00 C ATOM 568 NH1 ARG A 38 1.051 -2.992 -7.391 1.00 0.00 N ATOM 569 NH2 ARG A 38 2.646 -3.691 -8.884 1.00 0.00 N ATOM 0 H ARG A 38 3.763 3.122 -7.196 1.00 0.00 H new ATOM 0 HA ARG A 38 5.127 1.596 -8.992 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.103 1.677 -8.661 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.049 0.314 -9.226 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.269 0.534 -6.900 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.845 1.446 -6.439 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.604 -0.949 -5.875 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.386 -0.437 -7.025 1.00 0.00 H new ATOM 0 HE ARG A 38 3.755 -1.534 -8.330 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.698 -2.295 -6.735 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.525 -3.851 -7.554 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.523 -3.533 -9.380 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.117 -4.548 -9.044 1.00 0.00 H new ATOM 583 N THR A 39 2.931 3.520 -10.546 1.00 0.00 N ATOM 584 CA THR A 39 2.570 4.071 -11.847 1.00 0.00 C ATOM 585 C THR A 39 3.280 5.398 -12.096 1.00 0.00 C ATOM 586 O THR A 39 3.426 5.829 -13.239 1.00 0.00 O ATOM 587 CB THR A 39 1.050 4.285 -11.964 1.00 0.00 C ATOM 588 OG1 THR A 39 0.731 4.846 -13.243 1.00 0.00 O ATOM 589 CG2 THR A 39 0.544 5.203 -10.862 1.00 0.00 C ATOM 0 H THR A 39 2.378 3.879 -9.768 1.00 0.00 H new ATOM 0 HA THR A 39 2.885 3.346 -12.597 1.00 0.00 H new ATOM 0 HB THR A 39 0.561 3.316 -11.860 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.238 4.978 -13.310 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.532 5.338 -10.967 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.761 4.759 -9.890 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.040 6.170 -10.938 1.00 0.00 H new ATOM 597 N GLY A 40 3.718 6.041 -11.018 1.00 0.00 N ATOM 598 CA GLY A 40 4.408 7.312 -11.143 1.00 0.00 C ATOM 599 C GLY A 40 3.690 8.272 -12.070 1.00 0.00 C ATOM 600 O GLY A 40 2.882 9.089 -11.625 1.00 0.00 O ATOM 0 H GLY A 40 3.608 5.705 -10.061 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.505 7.768 -10.158 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.418 7.139 -11.515 1.00 0.00 H new TER 604 GLY A 40