USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 356 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 ARG N :NH3+ 167:sc= 0 (180deg=-0.182) USER MOD Single : A 2 GLN : amide:sc= -0.905 K(o=-0.91,f=-2.5!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.561 K(o=-0.56,f=-1.4) USER MOD Single : A 9 ASN : amide:sc= -4.63! C(o=-4.6!,f=-11!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -135:sc= -1.99 (180deg=-5.83!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0274 K(o=-0.027,f=-1.5) USER MOD Single : A 27 GLN : amide:sc= -0.338 K(o=-0.34,f=-2.6!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= 0.0364 K(o=0.036,f=-2.9!) USER MOD Single : A 33 GLN : amide:sc= -0.287 X(o=-0.29,f=-0.29) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.887 17.561 -2.815 1.00 0.00 N ATOM 2 CA ARG A 1 11.299 17.626 -4.142 1.00 0.00 C ATOM 3 C ARG A 1 11.677 16.384 -4.952 1.00 0.00 C ATOM 4 O ARG A 1 12.006 16.485 -6.133 1.00 0.00 O ATOM 5 CB ARG A 1 11.766 18.876 -4.892 1.00 0.00 C ATOM 6 CG ARG A 1 10.580 19.620 -5.509 1.00 0.00 C ATOM 7 CD ARG A 1 10.651 19.591 -7.038 1.00 0.00 C ATOM 8 NE ARG A 1 10.242 20.903 -7.588 1.00 0.00 N ATOM 9 CZ ARG A 1 9.824 21.093 -8.857 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.756 20.057 -9.719 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.484 22.309 -9.242 1.00 0.00 N ATOM 0 H1 ARG A 1 11.813 18.491 -2.356 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.381 16.853 -2.245 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.889 17.292 -2.892 1.00 0.00 H new ATOM 0 HA ARG A 1 10.217 17.671 -4.022 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.299 19.537 -4.208 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.470 18.593 -5.675 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.647 19.165 -5.176 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.573 20.653 -5.161 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.665 19.353 -7.359 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.001 18.806 -7.426 1.00 0.00 H new ATOM 0 HE ARG A 1 10.278 21.713 -6.970 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.022 19.121 -9.413 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.439 20.210 -10.676 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.540 23.086 -8.584 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.166 22.471 -10.197 1.00 0.00 H new ATOM 24 N GLN A 2 11.618 15.241 -4.284 1.00 0.00 N ATOM 25 CA GLN A 2 11.950 13.981 -4.927 1.00 0.00 C ATOM 26 C GLN A 2 10.964 12.891 -4.499 1.00 0.00 C ATOM 27 O GLN A 2 11.371 11.791 -4.131 1.00 0.00 O ATOM 28 CB GLN A 2 13.390 13.571 -4.616 1.00 0.00 C ATOM 29 CG GLN A 2 14.380 14.634 -5.097 1.00 0.00 C ATOM 30 CD GLN A 2 15.738 14.009 -5.427 1.00 0.00 C ATOM 31 OE1 GLN A 2 15.960 13.480 -6.504 1.00 0.00 O ATOM 32 NE2 GLN A 2 16.629 14.101 -4.445 1.00 0.00 N ATOM 0 H GLN A 2 11.345 15.161 -3.304 1.00 0.00 H new ATOM 0 HA GLN A 2 11.869 14.113 -6.006 1.00 0.00 H new ATOM 0 HB2 GLN A 2 13.505 13.421 -3.543 1.00 0.00 H new ATOM 0 HB3 GLN A 2 13.612 12.618 -5.097 1.00 0.00 H new ATOM 0 HG2 GLN A 2 13.982 15.134 -5.980 1.00 0.00 H new ATOM 0 HG3 GLN A 2 14.504 15.396 -4.327 1.00 0.00 H new ATOM 0 HE21 GLN A 2 16.377 14.557 -3.568 1.00 0.00 H new ATOM 0 HE22 GLN A 2 17.565 13.715 -4.568 1.00 0.00 H new ATOM 41 N ILE A 3 9.686 13.236 -4.563 1.00 0.00 N ATOM 42 CA ILE A 3 8.640 12.301 -4.187 1.00 0.00 C ATOM 43 C ILE A 3 8.082 11.634 -5.445 1.00 0.00 C ATOM 44 O ILE A 3 7.140 10.847 -5.369 1.00 0.00 O ATOM 45 CB ILE A 3 7.576 13.000 -3.337 1.00 0.00 C ATOM 46 CG1 ILE A 3 8.083 14.349 -2.824 1.00 0.00 C ATOM 47 CG2 ILE A 3 7.101 12.096 -2.200 1.00 0.00 C ATOM 48 CD1 ILE A 3 7.806 15.462 -3.837 1.00 0.00 C ATOM 0 H ILE A 3 9.352 14.150 -4.870 1.00 0.00 H new ATOM 0 HA ILE A 3 9.046 11.508 -3.559 1.00 0.00 H new ATOM 0 HB ILE A 3 6.712 13.201 -3.970 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.599 14.587 -1.877 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.154 14.289 -2.629 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.346 12.617 -1.612 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.672 11.184 -2.615 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.946 11.841 -1.561 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.177 16.410 -3.447 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.311 15.234 -4.776 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.733 15.536 -4.011 1.00 0.00 H new ATOM 60 N LYS A 4 8.687 11.974 -6.574 1.00 0.00 N ATOM 61 CA LYS A 4 8.262 11.417 -7.847 1.00 0.00 C ATOM 62 C LYS A 4 9.192 10.264 -8.231 1.00 0.00 C ATOM 63 O LYS A 4 9.128 9.756 -9.349 1.00 0.00 O ATOM 64 CB LYS A 4 8.173 12.515 -8.909 1.00 0.00 C ATOM 65 CG LYS A 4 9.567 12.990 -9.324 1.00 0.00 C ATOM 66 CD LYS A 4 9.982 14.232 -8.532 1.00 0.00 C ATOM 67 CE LYS A 4 10.709 15.236 -9.428 1.00 0.00 C ATOM 68 NZ LYS A 4 9.915 16.478 -9.566 1.00 0.00 N ATOM 0 H LYS A 4 9.468 12.628 -6.634 1.00 0.00 H new ATOM 0 HA LYS A 4 7.257 11.002 -7.765 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.638 12.140 -9.781 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.599 13.356 -8.520 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.291 12.192 -9.160 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.576 13.215 -10.391 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.100 14.701 -8.096 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.630 13.941 -7.705 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.687 15.468 -9.006 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.882 14.797 -10.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.423 17.149 -10.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.992 16.255 -9.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.772 16.904 -8.628 1.00 0.00 H new ATOM 81 N ILE A 5 10.036 9.886 -7.282 1.00 0.00 N ATOM 82 CA ILE A 5 10.978 8.803 -7.507 1.00 0.00 C ATOM 83 C ILE A 5 10.401 7.505 -6.939 1.00 0.00 C ATOM 84 O ILE A 5 10.851 6.416 -7.290 1.00 0.00 O ATOM 85 CB ILE A 5 12.353 9.163 -6.943 1.00 0.00 C ATOM 86 CG1 ILE A 5 12.707 10.620 -7.248 1.00 0.00 C ATOM 87 CG2 ILE A 5 13.424 8.195 -7.449 1.00 0.00 C ATOM 88 CD1 ILE A 5 14.115 10.958 -6.754 1.00 0.00 C ATOM 0 H ILE A 5 10.087 10.310 -6.356 1.00 0.00 H new ATOM 0 HA ILE A 5 11.129 8.645 -8.575 1.00 0.00 H new ATOM 0 HB ILE A 5 12.314 9.062 -5.858 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.643 10.796 -8.322 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.983 11.281 -6.772 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.392 8.474 -7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.174 7.181 -7.138 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.470 8.240 -8.537 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.341 11.999 -6.984 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.169 10.804 -5.676 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.839 10.312 -7.250 1.00 0.00 H new ATOM 100 N TRP A 6 9.412 7.664 -6.071 1.00 0.00 N ATOM 101 CA TRP A 6 8.770 6.518 -5.451 1.00 0.00 C ATOM 102 C TRP A 6 9.864 5.609 -4.889 1.00 0.00 C ATOM 103 O TRP A 6 10.250 5.741 -3.728 1.00 0.00 O ATOM 104 CB TRP A 6 7.849 5.803 -6.441 1.00 0.00 C ATOM 105 CG TRP A 6 7.857 6.409 -7.846 1.00 0.00 C ATOM 106 CD1 TRP A 6 8.730 6.183 -8.838 1.00 0.00 C ATOM 107 CD2 TRP A 6 6.907 7.355 -8.380 1.00 0.00 C ATOM 108 NE1 TRP A 6 8.414 6.912 -9.966 1.00 0.00 N ATOM 109 CE2 TRP A 6 7.270 7.647 -9.679 1.00 0.00 C ATOM 110 CE3 TRP A 6 5.778 7.946 -7.785 1.00 0.00 C ATOM 111 CZ2 TRP A 6 6.559 8.537 -10.493 1.00 0.00 C ATOM 112 CZ3 TRP A 6 5.078 8.832 -8.611 1.00 0.00 C ATOM 113 CH2 TRP A 6 5.430 9.136 -9.920 1.00 0.00 C ATOM 0 H TRP A 6 9.040 8.569 -5.783 1.00 0.00 H new ATOM 0 HA TRP A 6 8.126 6.835 -4.631 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.145 4.756 -6.506 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.830 5.823 -6.054 1.00 0.00 H new ATOM 0 HD1 TRP A 6 9.575 5.514 -8.764 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.926 6.912 -10.848 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.475 7.733 -6.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 6.864 8.750 -11.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.202 9.314 -8.202 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.835 9.832 -10.494 1.00 0.00 H new ATOM 124 N PHE A 7 10.332 4.705 -5.737 1.00 0.00 N ATOM 125 CA PHE A 7 11.374 3.774 -5.339 1.00 0.00 C ATOM 126 C PHE A 7 12.422 4.465 -4.463 1.00 0.00 C ATOM 127 O PHE A 7 13.073 3.820 -3.642 1.00 0.00 O ATOM 128 CB PHE A 7 12.047 3.280 -6.621 1.00 0.00 C ATOM 129 CG PHE A 7 11.252 2.204 -7.366 1.00 0.00 C ATOM 130 CD1 PHE A 7 9.942 1.997 -7.064 1.00 0.00 C ATOM 131 CD2 PHE A 7 11.855 1.457 -8.327 1.00 0.00 C ATOM 132 CE1 PHE A 7 9.204 0.999 -7.755 1.00 0.00 C ATOM 133 CE2 PHE A 7 11.118 0.458 -9.018 1.00 0.00 C ATOM 134 CZ PHE A 7 9.808 0.251 -8.717 1.00 0.00 C ATOM 0 H PHE A 7 10.009 4.598 -6.698 1.00 0.00 H new ATOM 0 HA PHE A 7 10.940 2.955 -4.765 1.00 0.00 H new ATOM 0 HB2 PHE A 7 12.204 4.128 -7.287 1.00 0.00 H new ATOM 0 HB3 PHE A 7 13.032 2.884 -6.373 1.00 0.00 H new ATOM 0 HD1 PHE A 7 9.463 2.591 -6.299 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.895 1.623 -8.566 1.00 0.00 H new ATOM 0 HE1 PHE A 7 8.164 0.834 -7.516 1.00 0.00 H new ATOM 0 HE2 PHE A 7 11.598 -0.136 -9.782 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.247 -0.508 -9.242 1.00 0.00 H new ATOM 144 N GLN A 8 12.550 5.768 -4.667 1.00 0.00 N ATOM 145 CA GLN A 8 13.507 6.553 -3.905 1.00 0.00 C ATOM 146 C GLN A 8 12.778 7.466 -2.917 1.00 0.00 C ATOM 147 O GLN A 8 13.011 8.674 -2.894 1.00 0.00 O ATOM 148 CB GLN A 8 14.414 7.363 -4.833 1.00 0.00 C ATOM 149 CG GLN A 8 15.797 7.563 -4.211 1.00 0.00 C ATOM 150 CD GLN A 8 16.366 8.937 -4.570 1.00 0.00 C ATOM 151 OE1 GLN A 8 15.806 9.973 -4.251 1.00 0.00 O ATOM 152 NE2 GLN A 8 17.509 8.889 -5.250 1.00 0.00 N ATOM 0 H GLN A 8 12.008 6.299 -5.348 1.00 0.00 H new ATOM 0 HA GLN A 8 14.139 5.869 -3.339 1.00 0.00 H new ATOM 0 HB2 GLN A 8 14.512 6.850 -5.790 1.00 0.00 H new ATOM 0 HB3 GLN A 8 13.959 8.332 -5.036 1.00 0.00 H new ATOM 0 HG2 GLN A 8 15.730 7.465 -3.127 1.00 0.00 H new ATOM 0 HG3 GLN A 8 16.473 6.783 -4.560 1.00 0.00 H new ATOM 0 HE21 GLN A 8 17.925 7.988 -5.485 1.00 0.00 H new ATOM 0 HE22 GLN A 8 17.969 9.753 -5.536 1.00 0.00 H new ATOM 161 N ASN A 9 11.910 6.854 -2.125 1.00 0.00 N ATOM 162 CA ASN A 9 11.145 7.596 -1.138 1.00 0.00 C ATOM 163 C ASN A 9 11.074 6.788 0.159 1.00 0.00 C ATOM 164 O ASN A 9 10.271 7.092 1.041 1.00 0.00 O ATOM 165 CB ASN A 9 9.714 7.842 -1.621 1.00 0.00 C ATOM 166 CG ASN A 9 9.608 9.175 -2.366 1.00 0.00 C ATOM 167 OD1 ASN A 9 9.081 10.155 -1.866 1.00 0.00 O ATOM 168 ND2 ASN A 9 10.136 9.156 -3.586 1.00 0.00 N ATOM 0 H ASN A 9 11.720 5.852 -2.147 1.00 0.00 H new ATOM 0 HA ASN A 9 11.641 8.553 -0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.403 7.029 -2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.034 7.842 -0.769 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.115 9.996 -4.164 1.00 0.00 H new ATOM 0 HD22 ASN A 9 10.562 8.301 -3.944 1.00 0.00 H new ATOM 175 N ARG A 10 11.925 5.775 0.236 1.00 0.00 N ATOM 176 CA ARG A 10 11.969 4.922 1.410 1.00 0.00 C ATOM 177 C ARG A 10 13.193 4.005 1.355 1.00 0.00 C ATOM 178 O ARG A 10 13.815 3.731 2.380 1.00 0.00 O ATOM 179 CB ARG A 10 10.705 4.066 1.517 1.00 0.00 C ATOM 180 CG ARG A 10 10.422 3.339 0.201 1.00 0.00 C ATOM 181 CD ARG A 10 9.652 4.238 -0.769 1.00 0.00 C ATOM 182 NE ARG A 10 8.536 4.905 -0.062 1.00 0.00 N ATOM 183 CZ ARG A 10 7.428 4.268 0.373 1.00 0.00 C ATOM 184 NH1 ARG A 10 7.279 2.940 0.177 1.00 0.00 N ATOM 185 NH2 ARG A 10 6.492 4.963 0.992 1.00 0.00 N ATOM 0 H ARG A 10 12.590 5.526 -0.497 1.00 0.00 H new ATOM 0 HA ARG A 10 12.033 5.568 2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 10 10.821 3.339 2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 10 9.855 4.697 1.778 1.00 0.00 H new ATOM 0 HG2 ARG A 10 11.361 3.027 -0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.847 2.434 0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.322 4.985 -1.195 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.266 3.646 -1.598 1.00 0.00 H new ATOM 0 HE ARG A 10 8.608 5.908 0.107 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.007 2.410 -0.303 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.439 2.467 0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.612 5.966 1.135 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.649 4.497 1.327 1.00 0.00 H new ATOM 198 N ARG A 11 13.502 3.557 0.147 1.00 0.00 N ATOM 199 CA ARG A 11 14.642 2.677 -0.056 1.00 0.00 C ATOM 200 C ARG A 11 14.374 1.310 0.576 1.00 0.00 C ATOM 201 O ARG A 11 14.561 0.278 -0.067 1.00 0.00 O ATOM 202 CB ARG A 11 15.912 3.273 0.552 1.00 0.00 C ATOM 203 CG ARG A 11 17.134 2.412 0.222 1.00 0.00 C ATOM 204 CD ARG A 11 18.388 3.276 0.065 1.00 0.00 C ATOM 205 NE ARG A 11 19.445 2.804 0.987 1.00 0.00 N ATOM 206 CZ ARG A 11 20.509 3.547 1.361 1.00 0.00 C ATOM 207 NH1 ARG A 11 20.664 4.805 0.895 1.00 0.00 N ATOM 208 NH2 ARG A 11 21.393 3.026 2.190 1.00 0.00 N ATOM 0 H ARG A 11 12.984 3.786 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 11 14.787 2.563 -1.130 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.062 4.284 0.172 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.799 3.352 1.633 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.290 1.678 1.013 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.954 1.856 -0.698 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.745 3.231 -0.964 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.150 4.319 0.274 1.00 0.00 H new ATOM 0 HE ARG A 11 19.365 1.859 1.363 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.975 5.201 0.256 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.470 5.360 1.182 1.00 0.00 H new ATOM 0 HH21 ARG A 11 21.267 2.076 2.538 1.00 0.00 H new ATOM 0 HH22 ARG A 11 22.202 3.573 2.483 1.00 0.00 H new ATOM 221 N MET A 12 13.940 1.346 1.827 1.00 0.00 N ATOM 222 CA MET A 12 13.646 0.121 2.553 1.00 0.00 C ATOM 223 C MET A 12 12.442 -0.601 1.942 1.00 0.00 C ATOM 224 O MET A 12 12.029 -1.649 2.435 1.00 0.00 O ATOM 225 CB MET A 12 13.354 0.453 4.017 1.00 0.00 C ATOM 226 CG MET A 12 14.350 -0.243 4.946 1.00 0.00 C ATOM 227 SD MET A 12 13.661 -1.779 5.539 1.00 0.00 S ATOM 228 CE MET A 12 15.136 -2.555 6.177 1.00 0.00 C ATOM 0 H MET A 12 13.785 2.204 2.357 1.00 0.00 H new ATOM 0 HA MET A 12 14.513 -0.537 2.487 1.00 0.00 H new ATOM 0 HB2 MET A 12 13.405 1.532 4.166 1.00 0.00 H new ATOM 0 HB3 MET A 12 12.339 0.144 4.268 1.00 0.00 H new ATOM 0 HG2 MET A 12 15.283 -0.434 4.415 1.00 0.00 H new ATOM 0 HG3 MET A 12 14.590 0.407 5.788 1.00 0.00 H new ATOM 0 HE1 MET A 12 14.884 -3.532 6.589 1.00 0.00 H new ATOM 0 HE2 MET A 12 15.861 -2.676 5.372 1.00 0.00 H new ATOM 0 HE3 MET A 12 15.566 -1.931 6.961 1.00 0.00 H new ATOM 238 N LYS A 13 11.915 -0.011 0.880 1.00 0.00 N ATOM 239 CA LYS A 13 10.768 -0.585 0.198 1.00 0.00 C ATOM 240 C LYS A 13 10.454 0.243 -1.050 1.00 0.00 C ATOM 241 O LYS A 13 9.424 0.913 -1.111 1.00 0.00 O ATOM 242 CB LYS A 13 9.585 -0.720 1.160 1.00 0.00 C ATOM 243 CG LYS A 13 8.894 -2.075 0.992 1.00 0.00 C ATOM 244 CD LYS A 13 8.409 -2.269 -0.447 1.00 0.00 C ATOM 245 CE LYS A 13 9.029 -3.521 -1.070 1.00 0.00 C ATOM 246 NZ LYS A 13 10.179 -3.157 -1.929 1.00 0.00 N ATOM 0 H LYS A 13 12.261 0.859 0.475 1.00 0.00 H new ATOM 0 HA LYS A 13 10.993 -1.597 -0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.932 -0.610 2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.870 0.082 0.978 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.585 -2.875 1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.049 -2.144 1.677 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.322 -2.352 -0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.669 -1.395 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.356 -4.202 -0.284 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.280 -4.050 -1.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.122 -3.681 -2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.158 -2.135 -2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.066 -3.399 -1.443 1.00 0.00 H new ATOM 259 N TRP A 14 11.361 0.170 -2.013 1.00 0.00 N ATOM 260 CA TRP A 14 11.194 0.905 -3.255 1.00 0.00 C ATOM 261 C TRP A 14 10.055 0.252 -4.041 1.00 0.00 C ATOM 262 O TRP A 14 10.248 -0.187 -5.173 1.00 0.00 O ATOM 263 CB TRP A 14 12.506 0.960 -4.040 1.00 0.00 C ATOM 264 CG TRP A 14 12.952 -0.390 -4.603 1.00 0.00 C ATOM 265 CD1 TRP A 14 12.751 -0.877 -5.836 1.00 0.00 C ATOM 266 CD2 TRP A 14 13.686 -1.415 -3.901 1.00 0.00 C ATOM 267 NE1 TRP A 14 13.300 -2.135 -5.979 1.00 0.00 N ATOM 268 CE2 TRP A 14 13.887 -2.473 -4.764 1.00 0.00 C ATOM 269 CE3 TRP A 14 14.165 -1.448 -2.579 1.00 0.00 C ATOM 270 CZ2 TRP A 14 14.570 -3.640 -4.402 1.00 0.00 C ATOM 271 CZ3 TRP A 14 14.845 -2.621 -2.232 1.00 0.00 C ATOM 272 CH2 TRP A 14 15.055 -3.694 -3.090 1.00 0.00 C ATOM 0 H TRP A 14 12.214 -0.387 -1.958 1.00 0.00 H new ATOM 0 HA TRP A 14 10.930 1.944 -3.056 1.00 0.00 H new ATOM 0 HB2 TRP A 14 12.396 1.666 -4.863 1.00 0.00 H new ATOM 0 HB3 TRP A 14 13.290 1.348 -3.390 1.00 0.00 H new ATOM 0 HD1 TRP A 14 12.225 -0.351 -6.619 1.00 0.00 H new ATOM 0 HE1 TRP A 14 13.279 -2.711 -6.821 1.00 0.00 H new ATOM 0 HE3 TRP A 14 14.020 -0.632 -1.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 14.715 -4.454 -5.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.234 -2.698 -1.227 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.590 -4.566 -2.746 1.00 0.00 H new ATOM 283 N LYS A 15 8.891 0.210 -3.409 1.00 0.00 N ATOM 284 CA LYS A 15 7.721 -0.381 -4.034 1.00 0.00 C ATOM 285 C LYS A 15 6.459 0.152 -3.352 1.00 0.00 C ATOM 286 O LYS A 15 6.067 -0.336 -2.294 1.00 0.00 O ATOM 287 CB LYS A 15 7.824 -1.908 -4.029 1.00 0.00 C ATOM 288 CG LYS A 15 8.068 -2.446 -5.440 1.00 0.00 C ATOM 289 CD LYS A 15 8.672 -3.851 -5.394 1.00 0.00 C ATOM 290 CE LYS A 15 8.408 -4.604 -6.700 1.00 0.00 C ATOM 291 NZ LYS A 15 9.619 -5.337 -7.130 1.00 0.00 N ATOM 0 H LYS A 15 8.734 0.576 -2.470 1.00 0.00 H new ATOM 0 HA LYS A 15 7.663 -0.092 -5.083 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.636 -2.219 -3.372 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.906 -2.337 -3.626 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.128 -2.468 -5.992 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.738 -1.776 -5.978 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.746 -3.784 -5.219 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.247 -4.406 -4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.582 -5.302 -6.563 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.106 -3.902 -7.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.422 -5.842 -8.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.397 -4.664 -7.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.890 -6.021 -6.395 1.00 0.00 H new ATOM 304 N LYS A 16 5.858 1.147 -3.987 1.00 0.00 N ATOM 305 CA LYS A 16 4.648 1.752 -3.456 1.00 0.00 C ATOM 306 C LYS A 16 3.427 1.058 -4.061 1.00 0.00 C ATOM 307 O LYS A 16 2.354 1.653 -4.157 1.00 0.00 O ATOM 308 CB LYS A 16 4.666 3.267 -3.674 1.00 0.00 C ATOM 309 CG LYS A 16 3.783 3.979 -2.648 1.00 0.00 C ATOM 310 CD LYS A 16 2.557 4.603 -3.317 1.00 0.00 C ATOM 311 CE LYS A 16 2.785 6.089 -3.603 1.00 0.00 C ATOM 312 NZ LYS A 16 1.575 6.873 -3.270 1.00 0.00 N ATOM 0 H LYS A 16 6.186 1.550 -4.865 1.00 0.00 H new ATOM 0 HA LYS A 16 4.593 1.609 -2.377 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.689 3.637 -3.598 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.318 3.497 -4.681 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.463 3.270 -1.884 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.359 4.754 -2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.340 4.079 -4.248 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.686 4.482 -2.673 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.632 6.452 -3.021 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.038 6.228 -4.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.747 7.879 -3.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.775 6.538 -3.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.351 6.754 -2.261 1.00 0.00 H new ATOM 325 N ARG A 17 3.630 -0.191 -4.454 1.00 0.00 N ATOM 326 CA ARG A 17 2.559 -0.972 -5.048 1.00 0.00 C ATOM 327 C ARG A 17 2.172 -2.130 -4.125 1.00 0.00 C ATOM 328 O ARG A 17 1.023 -2.568 -4.121 1.00 0.00 O ATOM 329 CB ARG A 17 2.975 -1.532 -6.409 1.00 0.00 C ATOM 330 CG ARG A 17 4.242 -2.380 -6.290 1.00 0.00 C ATOM 331 CD ARG A 17 3.997 -3.806 -6.787 1.00 0.00 C ATOM 332 NE ARG A 17 4.535 -3.963 -8.158 1.00 0.00 N ATOM 333 CZ ARG A 17 4.886 -5.148 -8.702 1.00 0.00 C ATOM 334 NH1 ARG A 17 4.759 -6.291 -7.995 1.00 0.00 N ATOM 335 NH2 ARG A 17 5.355 -5.171 -9.935 1.00 0.00 N ATOM 0 H ARG A 17 4.521 -0.681 -4.373 1.00 0.00 H new ATOM 0 HA ARG A 17 1.704 -0.311 -5.186 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.166 -2.136 -6.820 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.146 -0.712 -7.106 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.045 -1.923 -6.868 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.571 -2.405 -5.251 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.474 -4.521 -6.116 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.929 -4.024 -6.779 1.00 0.00 H new ATOM 0 HE ARG A 17 4.647 -3.124 -8.727 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.396 -6.264 -7.042 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.026 -7.182 -8.413 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.448 -4.302 -10.462 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.625 -6.057 -10.361 1.00 0.00 H new ATOM 348 N VAL A 18 3.153 -2.592 -3.365 1.00 0.00 N ATOM 349 CA VAL A 18 2.930 -3.690 -2.439 1.00 0.00 C ATOM 350 C VAL A 18 1.670 -3.411 -1.618 1.00 0.00 C ATOM 351 O VAL A 18 0.827 -4.291 -1.448 1.00 0.00 O ATOM 352 CB VAL A 18 4.173 -3.905 -1.573 1.00 0.00 C ATOM 353 CG1 VAL A 18 5.176 -4.825 -2.272 1.00 0.00 C ATOM 354 CG2 VAL A 18 4.820 -2.569 -1.201 1.00 0.00 C ATOM 0 H VAL A 18 4.105 -2.226 -3.371 1.00 0.00 H new ATOM 0 HA VAL A 18 2.764 -4.620 -2.982 1.00 0.00 H new ATOM 0 HB VAL A 18 3.858 -4.393 -0.650 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.050 -4.961 -1.635 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.711 -5.792 -2.462 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.482 -4.378 -3.218 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.701 -2.750 -0.586 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.114 -2.042 -2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.107 -1.962 -0.643 1.00 0.00 H new ATOM 364 N PHE A 19 1.580 -2.182 -1.130 1.00 0.00 N ATOM 365 CA PHE A 19 0.437 -1.776 -0.331 1.00 0.00 C ATOM 366 C PHE A 19 -0.872 -1.994 -1.094 1.00 0.00 C ATOM 367 O PHE A 19 -1.942 -2.068 -0.492 1.00 0.00 O ATOM 368 CB PHE A 19 0.601 -0.283 -0.041 1.00 0.00 C ATOM 369 CG PHE A 19 2.005 0.110 0.422 1.00 0.00 C ATOM 370 CD1 PHE A 19 2.577 -0.529 1.477 1.00 0.00 C ATOM 371 CD2 PHE A 19 2.682 1.098 -0.222 1.00 0.00 C ATOM 372 CE1 PHE A 19 3.880 -0.165 1.907 1.00 0.00 C ATOM 373 CE2 PHE A 19 3.986 1.463 0.207 1.00 0.00 C ATOM 374 CZ PHE A 19 4.557 0.824 1.263 1.00 0.00 C ATOM 0 H PHE A 19 2.280 -1.454 -1.273 1.00 0.00 H new ATOM 0 HA PHE A 19 0.395 -2.366 0.584 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.355 0.281 -0.941 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.118 0.009 0.724 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.040 -1.314 1.988 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.228 1.606 -1.060 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.334 -0.673 2.745 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.524 2.247 -0.305 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.548 1.102 1.590 1.00 0.00 H new ATOM 384 N ASN A 20 -0.743 -2.091 -2.410 1.00 0.00 N ATOM 385 CA ASN A 20 -1.901 -2.299 -3.262 1.00 0.00 C ATOM 386 C ASN A 20 -2.403 -3.734 -3.090 1.00 0.00 C ATOM 387 O ASN A 20 -3.560 -3.951 -2.730 1.00 0.00 O ATOM 388 CB ASN A 20 -1.543 -2.097 -4.735 1.00 0.00 C ATOM 389 CG ASN A 20 -2.768 -1.660 -5.542 1.00 0.00 C ATOM 390 OD1 ASN A 20 -3.882 -1.601 -5.045 1.00 0.00 O ATOM 391 ND2 ASN A 20 -2.502 -1.359 -6.810 1.00 0.00 N ATOM 0 H ASN A 20 0.146 -2.029 -2.906 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.666 -1.578 -2.974 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.758 -1.345 -4.823 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.144 -3.024 -5.146 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.253 -1.057 -7.431 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.547 -1.430 -7.162 1.00 0.00 H new ATOM 398 N ASP A 21 -1.511 -4.675 -3.355 1.00 0.00 N ATOM 399 CA ASP A 21 -1.849 -6.083 -3.235 1.00 0.00 C ATOM 400 C ASP A 21 -2.496 -6.333 -1.870 1.00 0.00 C ATOM 401 O ASP A 21 -3.604 -6.861 -1.792 1.00 0.00 O ATOM 402 CB ASP A 21 -0.600 -6.961 -3.333 1.00 0.00 C ATOM 403 CG ASP A 21 0.203 -6.799 -4.626 1.00 0.00 C ATOM 404 OD1 ASP A 21 0.083 -7.607 -5.559 1.00 0.00 O ATOM 405 OD2 ASP A 21 0.992 -5.778 -4.652 1.00 0.00 O ATOM 0 H ASP A 21 -0.553 -4.491 -3.653 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.532 -6.336 -4.046 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.051 -6.737 -2.488 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.899 -8.005 -3.237 1.00 0.00 H new ATOM 411 N ALA A 22 -1.775 -5.942 -0.830 1.00 0.00 N ATOM 412 CA ALA A 22 -2.265 -6.117 0.527 1.00 0.00 C ATOM 413 C ALA A 22 -3.645 -5.470 0.654 1.00 0.00 C ATOM 414 O ALA A 22 -4.403 -5.792 1.568 1.00 0.00 O ATOM 415 CB ALA A 22 -1.253 -5.531 1.514 1.00 0.00 C ATOM 0 H ALA A 22 -0.856 -5.505 -0.899 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.375 -7.176 0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.620 -5.662 2.532 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.298 -6.044 1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.119 -4.469 1.310 1.00 0.00 H new ATOM 421 N ARG A 23 -3.930 -4.572 -0.277 1.00 0.00 N ATOM 422 CA ARG A 23 -5.207 -3.878 -0.281 1.00 0.00 C ATOM 423 C ARG A 23 -6.222 -4.638 -1.138 1.00 0.00 C ATOM 424 O ARG A 23 -6.782 -4.083 -2.082 1.00 0.00 O ATOM 425 CB ARG A 23 -5.058 -2.454 -0.822 1.00 0.00 C ATOM 426 CG ARG A 23 -6.252 -1.587 -0.419 1.00 0.00 C ATOM 427 CD ARG A 23 -5.797 -0.360 0.374 1.00 0.00 C ATOM 428 NE ARG A 23 -6.685 0.788 0.084 1.00 0.00 N ATOM 429 CZ ARG A 23 -6.688 1.468 -1.081 1.00 0.00 C ATOM 430 NH1 ARG A 23 -5.848 1.120 -2.079 1.00 0.00 N ATOM 431 NH2 ARG A 23 -7.525 2.477 -1.232 1.00 0.00 N ATOM 0 H ARG A 23 -3.299 -4.309 -1.034 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.561 -3.829 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.138 -2.011 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.974 -2.481 -1.908 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.792 -1.268 -1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.947 -2.175 0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.811 -0.581 1.441 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.769 -0.110 0.114 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.336 1.084 0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.205 0.338 -1.955 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.856 1.639 -2.957 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.157 2.733 -0.474 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.539 3.001 -2.107 1.00 0.00 H new ATOM 444 N ASP A 24 -6.429 -5.896 -0.777 1.00 0.00 N ATOM 445 CA ASP A 24 -7.366 -6.738 -1.501 1.00 0.00 C ATOM 446 C ASP A 24 -8.058 -7.684 -0.518 1.00 0.00 C ATOM 447 O ASP A 24 -9.203 -7.452 -0.130 1.00 0.00 O ATOM 448 CB ASP A 24 -6.647 -7.588 -2.549 1.00 0.00 C ATOM 449 CG ASP A 24 -6.547 -6.955 -3.938 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.747 -6.034 -4.164 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.344 -7.451 -4.822 1.00 0.00 O ATOM 0 H ASP A 24 -5.964 -6.353 0.008 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.088 -6.090 -1.997 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.640 -7.804 -2.191 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.165 -8.543 -2.638 1.00 0.00 H new ATOM 457 N ILE A 25 -7.336 -8.730 -0.144 1.00 0.00 N ATOM 458 CA ILE A 25 -7.867 -9.711 0.787 1.00 0.00 C ATOM 459 C ILE A 25 -6.727 -10.264 1.644 1.00 0.00 C ATOM 460 O ILE A 25 -6.742 -10.127 2.866 1.00 0.00 O ATOM 461 CB ILE A 25 -8.650 -10.791 0.036 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.656 -10.165 -0.933 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.323 -11.758 1.013 1.00 0.00 C ATOM 464 CD1 ILE A 25 -10.778 -9.453 -0.175 1.00 0.00 C ATOM 0 H ILE A 25 -6.388 -8.920 -0.469 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.580 -9.245 1.467 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.946 -11.371 -0.560 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.146 -9.456 -1.585 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.079 -10.939 -1.574 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.873 -12.516 0.454 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.564 -12.241 1.628 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.012 -11.207 1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.479 -9.017 -0.887 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -11.302 -10.170 0.457 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.354 -8.664 0.446 1.00 0.00 H new ATOM 476 N ILE A 26 -5.764 -10.876 0.969 1.00 0.00 N ATOM 477 CA ILE A 26 -4.619 -11.450 1.654 1.00 0.00 C ATOM 478 C ILE A 26 -3.344 -11.113 0.877 1.00 0.00 C ATOM 479 O ILE A 26 -2.405 -11.907 0.843 1.00 0.00 O ATOM 480 CB ILE A 26 -4.824 -12.949 1.879 1.00 0.00 C ATOM 481 CG1 ILE A 26 -6.259 -13.246 2.317 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.796 -13.501 2.869 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.576 -12.567 3.652 1.00 0.00 C ATOM 0 H ILE A 26 -5.754 -10.986 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.512 -11.015 2.648 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.664 -13.462 0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.955 -12.899 1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.399 -14.323 2.410 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.964 -14.569 3.011 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.791 -13.341 2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.899 -12.987 3.825 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.602 -12.794 3.941 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.893 -12.935 4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.458 -11.488 3.549 1.00 0.00 H new ATOM 495 N GLN A 27 -3.353 -9.935 0.272 1.00 0.00 N ATOM 496 CA GLN A 27 -2.209 -9.484 -0.503 1.00 0.00 C ATOM 497 C GLN A 27 -2.035 -10.355 -1.749 1.00 0.00 C ATOM 498 O GLN A 27 -1.171 -10.087 -2.582 1.00 0.00 O ATOM 499 CB GLN A 27 -0.937 -9.482 0.346 1.00 0.00 C ATOM 500 CG GLN A 27 0.287 -9.122 -0.498 1.00 0.00 C ATOM 501 CD GLN A 27 1.504 -8.848 0.388 1.00 0.00 C ATOM 502 OE1 GLN A 27 2.067 -9.735 1.007 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.876 -7.571 0.414 1.00 0.00 N ATOM 0 H GLN A 27 -4.134 -9.279 0.302 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.394 -8.459 -0.823 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.042 -8.768 1.163 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.796 -10.464 0.797 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.510 -9.937 -1.187 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.069 -8.243 -1.104 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.360 -6.878 -0.129 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.677 -7.285 0.976 1.00 0.00 H new ATOM 512 N ARG A 28 -2.870 -11.378 -1.837 1.00 0.00 N ATOM 513 CA ARG A 28 -2.820 -12.291 -2.968 1.00 0.00 C ATOM 514 C ARG A 28 -4.094 -13.135 -3.025 1.00 0.00 C ATOM 515 O ARG A 28 -4.139 -14.149 -3.720 1.00 0.00 O ATOM 516 CB ARG A 28 -1.606 -13.218 -2.873 1.00 0.00 C ATOM 517 CG ARG A 28 -1.220 -13.469 -1.414 1.00 0.00 C ATOM 518 CD ARG A 28 -2.233 -14.390 -0.729 1.00 0.00 C ATOM 519 NE ARG A 28 -1.527 -15.381 0.113 1.00 0.00 N ATOM 520 CZ ARG A 28 -1.010 -15.108 1.330 1.00 0.00 C ATOM 521 NH1 ARG A 28 -1.116 -13.870 1.858 1.00 0.00 N ATOM 522 NH2 ARG A 28 -0.400 -16.071 1.996 1.00 0.00 N ATOM 0 H ARG A 28 -3.586 -11.596 -1.144 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.736 -11.692 -3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.829 -14.166 -3.362 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.764 -12.775 -3.405 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.227 -13.917 -1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.166 -12.520 -0.880 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.916 -13.801 -0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.837 -14.902 -1.479 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.425 -16.329 -0.248 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.590 -13.132 1.337 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.723 -13.673 2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.325 -17.004 1.590 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.004 -15.882 2.917 1.00 0.00 H new ATOM 535 N MET A 29 -5.098 -12.686 -2.287 1.00 0.00 N ATOM 536 CA MET A 29 -6.369 -13.387 -2.247 1.00 0.00 C ATOM 537 C MET A 29 -6.202 -14.794 -1.668 1.00 0.00 C ATOM 538 O MET A 29 -6.842 -15.141 -0.677 1.00 0.00 O ATOM 539 CB MET A 29 -6.946 -13.482 -3.661 1.00 0.00 C ATOM 540 CG MET A 29 -6.246 -12.503 -4.605 1.00 0.00 C ATOM 541 SD MET A 29 -7.370 -11.985 -5.890 1.00 0.00 S ATOM 542 CE MET A 29 -7.208 -13.359 -7.017 1.00 0.00 C ATOM 0 H MET A 29 -5.057 -11.845 -1.712 1.00 0.00 H new ATOM 0 HA MET A 29 -7.050 -12.828 -1.604 1.00 0.00 H new ATOM 0 HB2 MET A 29 -6.833 -14.499 -4.036 1.00 0.00 H new ATOM 0 HB3 MET A 29 -8.015 -13.268 -3.637 1.00 0.00 H new ATOM 0 HG2 MET A 29 -5.894 -11.635 -4.047 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.368 -12.975 -5.047 1.00 0.00 H new ATOM 0 HE1 MET A 29 -7.849 -13.196 -7.884 1.00 0.00 H new ATOM 0 HE2 MET A 29 -6.171 -13.442 -7.343 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.505 -14.279 -6.514 1.00 0.00 H new ATOM 552 N HIS A 30 -5.337 -15.564 -2.311 1.00 0.00 N ATOM 553 CA HIS A 30 -5.076 -16.925 -1.872 1.00 0.00 C ATOM 554 C HIS A 30 -3.974 -17.540 -2.736 1.00 0.00 C ATOM 555 O HIS A 30 -3.886 -18.760 -2.859 1.00 0.00 O ATOM 556 CB HIS A 30 -6.364 -17.753 -1.876 1.00 0.00 C ATOM 557 CG HIS A 30 -6.770 -18.261 -0.514 1.00 0.00 C ATOM 558 ND1 HIS A 30 -6.716 -17.478 0.626 1.00 0.00 N ATOM 559 CD2 HIS A 30 -7.240 -19.480 -0.122 1.00 0.00 C ATOM 560 CE1 HIS A 30 -7.134 -18.204 1.652 1.00 0.00 C ATOM 561 NE2 HIS A 30 -7.458 -19.444 1.187 1.00 0.00 N ATOM 0 H HIS A 30 -4.808 -15.272 -3.133 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.720 -16.917 -0.842 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.173 -17.146 -2.282 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.236 -18.603 -2.546 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.407 -16.507 0.669 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.407 -20.330 -0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.206 -17.872 2.677 1.00 0.00 H new ATOM 569 N LEU A 31 -3.160 -16.667 -3.310 1.00 0.00 N ATOM 570 CA LEU A 31 -2.066 -17.109 -4.158 1.00 0.00 C ATOM 571 C LEU A 31 -0.853 -17.442 -3.287 1.00 0.00 C ATOM 572 O LEU A 31 -0.978 -17.586 -2.072 1.00 0.00 O ATOM 573 CB LEU A 31 -1.776 -16.070 -5.244 1.00 0.00 C ATOM 574 CG LEU A 31 -2.175 -16.460 -6.669 1.00 0.00 C ATOM 575 CD1 LEU A 31 -2.001 -15.281 -7.629 1.00 0.00 C ATOM 576 CD2 LEU A 31 -1.407 -17.698 -7.135 1.00 0.00 C ATOM 0 H LEU A 31 -3.236 -15.655 -3.205 1.00 0.00 H new ATOM 0 HA LEU A 31 -2.340 -18.022 -4.687 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.293 -15.147 -4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.708 -15.851 -5.234 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.233 -16.721 -6.668 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.291 -15.585 -8.635 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.630 -14.452 -7.305 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.958 -14.965 -7.632 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.710 -17.953 -8.151 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.337 -17.491 -7.117 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.626 -18.534 -6.470 1.00 0.00 H new ATOM 588 N ARG A 32 0.293 -17.555 -3.942 1.00 0.00 N ATOM 589 CA ARG A 32 1.527 -17.869 -3.242 1.00 0.00 C ATOM 590 C ARG A 32 2.536 -16.731 -3.409 1.00 0.00 C ATOM 591 O ARG A 32 3.706 -16.972 -3.705 1.00 0.00 O ATOM 592 CB ARG A 32 2.142 -19.168 -3.766 1.00 0.00 C ATOM 593 CG ARG A 32 1.451 -20.389 -3.154 1.00 0.00 C ATOM 594 CD ARG A 32 2.262 -20.949 -1.984 1.00 0.00 C ATOM 595 NE ARG A 32 3.006 -22.154 -2.415 1.00 0.00 N ATOM 596 CZ ARG A 32 4.113 -22.619 -1.800 1.00 0.00 C ATOM 597 NH1 ARG A 32 4.617 -21.983 -0.720 1.00 0.00 N ATOM 598 NH2 ARG A 32 4.699 -23.705 -2.270 1.00 0.00 N ATOM 0 H ARG A 32 0.393 -17.435 -4.950 1.00 0.00 H new ATOM 0 HA ARG A 32 1.287 -17.994 -2.186 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.055 -19.203 -4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.206 -19.192 -3.530 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.454 -20.113 -2.811 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.324 -21.159 -3.915 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.957 -20.194 -1.618 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.598 -21.198 -1.156 1.00 0.00 H new ATOM 0 HE ARG A 32 2.660 -22.664 -3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.160 -21.144 -0.363 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.454 -22.342 -0.262 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.314 -24.179 -3.087 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.537 -24.069 -1.816 1.00 0.00 H new ATOM 611 N GLN A 33 2.047 -15.516 -3.212 1.00 0.00 N ATOM 612 CA GLN A 33 2.892 -14.341 -3.337 1.00 0.00 C ATOM 613 C GLN A 33 3.567 -14.028 -2.000 1.00 0.00 C ATOM 614 O GLN A 33 3.651 -12.867 -1.600 1.00 0.00 O ATOM 615 CB GLN A 33 2.088 -13.138 -3.839 1.00 0.00 C ATOM 616 CG GLN A 33 2.656 -12.613 -5.160 1.00 0.00 C ATOM 617 CD GLN A 33 2.702 -13.718 -6.216 1.00 0.00 C ATOM 618 OE1 GLN A 33 3.751 -14.086 -6.721 1.00 0.00 O ATOM 619 NE2 GLN A 33 1.511 -14.226 -6.520 1.00 0.00 N ATOM 0 H GLN A 33 1.077 -15.320 -2.967 1.00 0.00 H new ATOM 0 HA GLN A 33 3.667 -14.552 -4.073 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.045 -13.424 -3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.106 -12.346 -3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.043 -11.787 -5.520 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.659 -12.219 -4.997 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.673 -13.872 -6.059 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.436 -14.970 -7.214 1.00 0.00 H new ATOM 628 N TYR A 34 4.031 -15.082 -1.347 1.00 0.00 N ATOM 629 CA TYR A 34 4.696 -14.934 -0.064 1.00 0.00 C ATOM 630 C TYR A 34 6.039 -14.218 -0.221 1.00 0.00 C ATOM 631 O TYR A 34 6.683 -13.875 0.769 1.00 0.00 O ATOM 632 CB TYR A 34 4.946 -16.355 0.448 1.00 0.00 C ATOM 633 CG TYR A 34 6.204 -17.011 -0.125 1.00 0.00 C ATOM 634 CD1 TYR A 34 6.211 -17.470 -1.427 1.00 0.00 C ATOM 635 CD2 TYR A 34 7.332 -17.143 0.658 1.00 0.00 C ATOM 636 CE1 TYR A 34 7.394 -18.087 -1.966 1.00 0.00 C ATOM 637 CE2 TYR A 34 8.516 -17.760 0.119 1.00 0.00 C ATOM 638 CZ TYR A 34 8.488 -18.202 -1.167 1.00 0.00 C ATOM 639 OH TYR A 34 9.606 -18.785 -1.677 1.00 0.00 O ATOM 0 H TYR A 34 3.960 -16.043 -1.682 1.00 0.00 H new ATOM 0 HA TYR A 34 4.084 -14.345 0.619 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.025 -16.330 1.535 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.083 -16.975 0.205 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.329 -17.366 -2.041 1.00 0.00 H new ATOM 0 HD2 TYR A 34 7.327 -16.783 1.676 1.00 0.00 H new ATOM 0 HE1 TYR A 34 7.412 -18.451 -2.983 1.00 0.00 H new ATOM 0 HE2 TYR A 34 9.405 -17.869 0.722 1.00 0.00 H new ATOM 0 HH TYR A 34 10.309 -18.798 -0.994 1.00 0.00 H new ATOM 649 N GLU A 35 6.422 -14.016 -1.473 1.00 0.00 N ATOM 650 CA GLU A 35 7.677 -13.347 -1.774 1.00 0.00 C ATOM 651 C GLU A 35 7.550 -11.843 -1.521 1.00 0.00 C ATOM 652 O GLU A 35 6.443 -11.320 -1.412 1.00 0.00 O ATOM 653 CB GLU A 35 8.116 -13.627 -3.212 1.00 0.00 C ATOM 654 CG GLU A 35 9.564 -14.119 -3.258 1.00 0.00 C ATOM 655 CD GLU A 35 10.142 -13.994 -4.669 1.00 0.00 C ATOM 656 OE1 GLU A 35 9.846 -13.019 -5.376 1.00 0.00 O ATOM 657 OE2 GLU A 35 10.926 -14.955 -5.025 1.00 0.00 O ATOM 0 H GLU A 35 5.885 -14.304 -2.291 1.00 0.00 H new ATOM 0 HA GLU A 35 8.446 -13.743 -1.111 1.00 0.00 H new ATOM 0 HB2 GLU A 35 7.460 -14.375 -3.657 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.017 -12.720 -3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.170 -13.541 -2.560 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.609 -15.159 -2.934 1.00 0.00 H new ATOM 665 N LEU A 36 8.701 -11.192 -1.435 1.00 0.00 N ATOM 666 CA LEU A 36 8.733 -9.759 -1.196 1.00 0.00 C ATOM 667 C LEU A 36 8.392 -9.483 0.269 1.00 0.00 C ATOM 668 O LEU A 36 8.995 -8.612 0.897 1.00 0.00 O ATOM 669 CB LEU A 36 7.824 -9.031 -2.188 1.00 0.00 C ATOM 670 CG LEU A 36 7.037 -7.843 -1.628 1.00 0.00 C ATOM 671 CD1 LEU A 36 5.792 -8.316 -0.875 1.00 0.00 C ATOM 672 CD2 LEU A 36 7.930 -6.955 -0.761 1.00 0.00 C ATOM 0 H LEU A 36 9.618 -11.630 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 36 9.735 -9.365 -1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.435 -8.678 -3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.115 -9.751 -2.597 1.00 0.00 H new ATOM 0 HG LEU A 36 6.694 -7.235 -2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.251 -7.453 -0.488 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.147 -8.874 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.090 -8.959 -0.047 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.347 -6.119 -0.376 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.323 -7.538 0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.757 -6.575 -1.361 1.00 0.00 H new ATOM 684 N LEU A 37 7.428 -10.239 0.772 1.00 0.00 N ATOM 685 CA LEU A 37 7.000 -10.086 2.153 1.00 0.00 C ATOM 686 C LEU A 37 8.230 -9.993 3.056 1.00 0.00 C ATOM 687 O LEU A 37 8.169 -9.407 4.136 1.00 0.00 O ATOM 688 CB LEU A 37 6.034 -11.207 2.542 1.00 0.00 C ATOM 689 CG LEU A 37 4.595 -10.780 2.838 1.00 0.00 C ATOM 690 CD1 LEU A 37 3.725 -11.990 3.185 1.00 0.00 C ATOM 691 CD2 LEU A 37 4.555 -9.713 3.934 1.00 0.00 C ATOM 0 H LEU A 37 6.931 -10.959 0.249 1.00 0.00 H new ATOM 0 HA LEU A 37 6.442 -9.158 2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 37 6.016 -11.940 1.735 1.00 0.00 H new ATOM 0 HB3 LEU A 37 6.431 -11.712 3.423 1.00 0.00 H new ATOM 0 HG LEU A 37 4.179 -10.332 1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.707 -11.659 3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.718 -12.685 2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.130 -12.489 4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.521 -9.427 4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.996 -10.113 4.847 1.00 0.00 H new ATOM 0 HD23 LEU A 37 5.120 -8.838 3.611 1.00 0.00 H new TER 703 LEU A 37