USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 15 LYS NZ :NH3+ -172:sc=-0.00383 (180deg=-0.0843) USER MOD Single : A 21 HIS : no HE2:sc= -7.58! K(o=-7.6!,f=-2.9) USER MOD Single : A 24 ASN : amide:sc= -1.43 K(o=-1.4,f=-7!) USER MOD Single : A 32 HIS : no HE2:sc= -8.24! C(o=-8.2!,f=-11!) USER MOD Single : A 33 ASN : amide:sc= 2.3 K(o=2.3,f=-0.16) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.562 USER MOD Single : A 37 THR OG1 : rot 155:sc= 1.2 USER MOD Single : A 38 THR OG1 : rot -169:sc= -1.35! USER MOD Single : A 45 LYS NZ :NH3+ 167:sc= -0.0405 (180deg=-0.241) USER MOD Single : B 112 GLN : amide:sc= -0.54 K(o=-0.54,f=0) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -11.291 -4.137 -1.671 1.00 15.00 N ATOM 22 CA LEU A 13 -10.520 -2.948 -2.008 1.00 15.00 C ATOM 23 C LEU A 13 -9.980 -3.106 -3.426 1.00 15.00 C ATOM 24 O LEU A 13 -9.927 -4.228 -3.937 1.00 15.00 O ATOM 25 CB LEU A 13 -9.396 -2.712 -0.980 1.00 15.00 C ATOM 26 CG LEU A 13 -8.391 -3.852 -0.775 1.00 15.00 C ATOM 27 CD1 LEU A 13 -7.270 -3.787 -1.795 1.00 15.00 C ATOM 28 CD2 LEU A 13 -7.819 -3.802 0.633 1.00 15.00 C ATOM 0 HA LEU A 13 -11.158 -2.065 -1.972 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -8.843 -1.822 -1.281 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -9.858 -2.490 -0.018 1.00 15.00 H new ATOM 0 HG LEU A 13 -8.920 -4.795 -0.913 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -6.574 -4.608 -1.623 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -7.686 -3.868 -2.799 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -6.743 -2.838 -1.696 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.107 -4.617 0.766 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -7.313 -2.849 0.786 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -8.627 -3.905 1.358 1.00 15.00 H new ATOM 40 N PRO A 14 -9.590 -2.006 -4.091 1.00 15.00 N ATOM 41 CA PRO A 14 -9.121 -2.022 -5.475 1.00 15.00 C ATOM 42 C PRO A 14 -8.068 -3.038 -5.797 1.00 15.00 C ATOM 43 O PRO A 14 -7.211 -3.408 -4.995 1.00 15.00 O ATOM 44 CB PRO A 14 -8.563 -0.654 -5.689 1.00 15.00 C ATOM 45 CG PRO A 14 -9.431 0.166 -4.868 1.00 15.00 C ATOM 46 CD PRO A 14 -9.590 -0.615 -3.588 1.00 15.00 C ATOM 0 HA PRO A 14 -9.953 -2.296 -6.123 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.522 -0.586 -5.374 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.599 -0.360 -6.738 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -8.992 1.146 -4.683 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.393 0.334 -5.352 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.773 -0.431 -2.891 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.515 -0.367 -3.068 1.00 15.00 H new ATOM 54 N LYS A 15 -8.142 -3.413 -7.027 1.00 15.00 N ATOM 55 CA LYS A 15 -7.355 -4.510 -7.569 1.00 15.00 C ATOM 56 C LYS A 15 -5.913 -4.082 -7.782 1.00 15.00 C ATOM 57 O LYS A 15 -5.642 -3.047 -8.393 1.00 15.00 O ATOM 58 CB LYS A 15 -7.959 -5.018 -8.877 1.00 15.00 C ATOM 59 CG LYS A 15 -9.302 -5.706 -8.690 1.00 15.00 C ATOM 60 CD LYS A 15 -9.862 -6.204 -10.013 1.00 15.00 C ATOM 61 CE LYS A 15 -11.249 -6.807 -9.848 1.00 15.00 C ATOM 62 NZ LYS A 15 -11.251 -7.989 -8.948 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.756 -2.970 -7.711 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.370 -5.325 -6.846 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.080 -4.180 -9.563 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.263 -5.715 -9.344 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -9.190 -6.544 -8.003 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -10.007 -5.012 -8.233 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -9.907 -5.378 -10.723 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -9.189 -6.950 -10.435 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -11.926 -6.051 -9.451 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -11.634 -7.098 -10.825 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -12.186 -8.444 -8.974 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -10.528 -8.667 -9.263 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -11.041 -7.685 -7.976 1.00 15.00 H new ATOM 76 N GLY A 16 -4.996 -4.887 -7.274 1.00 15.00 N ATOM 77 CA GLY A 16 -3.585 -4.557 -7.345 1.00 15.00 C ATOM 78 C GLY A 16 -3.151 -3.734 -6.157 1.00 15.00 C ATOM 79 O GLY A 16 -1.991 -3.352 -6.041 1.00 15.00 O ATOM 0 H GLY A 16 -5.203 -5.771 -6.809 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.997 -5.474 -7.388 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.385 -4.006 -8.264 1.00 15.00 H new ATOM 83 N TRP A 17 -4.088 -3.448 -5.270 1.00 15.00 N ATOM 84 CA TRP A 17 -3.774 -2.744 -4.047 1.00 15.00 C ATOM 85 C TRP A 17 -3.444 -3.733 -2.949 1.00 15.00 C ATOM 86 O TRP A 17 -4.269 -4.553 -2.560 1.00 15.00 O ATOM 87 CB TRP A 17 -4.926 -1.835 -3.630 1.00 15.00 C ATOM 88 CG TRP A 17 -4.925 -0.529 -4.358 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.316 -0.306 -5.646 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.497 0.735 -3.842 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.182 1.023 -5.955 1.00 15.00 N ATOM 92 CE2 TRP A 17 -4.671 1.683 -4.866 1.00 15.00 C ATOM 93 CE3 TRP A 17 -3.987 1.158 -2.610 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.355 3.029 -4.695 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.671 2.493 -2.443 1.00 15.00 C ATOM 96 CH2 TRP A 17 -3.856 3.414 -3.480 1.00 15.00 C ATOM 0 H TRP A 17 -5.072 -3.694 -5.377 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.902 -2.115 -4.223 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.871 -2.347 -3.812 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.866 -1.648 -2.558 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.678 -1.065 -6.323 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.423 1.451 -6.849 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.843 0.454 -1.804 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -4.499 3.743 -5.492 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.275 2.831 -1.497 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.600 4.451 -3.318 1.00 15.00 H new ATOM 107 N GLU A 18 -2.222 -3.659 -2.478 1.00 15.00 N ATOM 108 CA GLU A 18 -1.740 -4.562 -1.460 1.00 15.00 C ATOM 109 C GLU A 18 -1.658 -3.874 -0.121 1.00 15.00 C ATOM 110 O GLU A 18 -1.381 -2.683 -0.032 1.00 15.00 O ATOM 111 CB GLU A 18 -0.369 -5.089 -1.838 1.00 15.00 C ATOM 112 CG GLU A 18 -0.397 -6.437 -2.526 1.00 15.00 C ATOM 113 CD GLU A 18 -0.883 -7.548 -1.620 1.00 15.00 C ATOM 114 OE1 GLU A 18 -0.109 -7.968 -0.729 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 -2.031 -8.001 -1.791 1.00 15.00 O ATOM 0 H GLU A 18 -1.535 -2.972 -2.789 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.444 -5.390 -1.385 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.118 -4.368 -2.494 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.241 -5.164 -0.938 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.043 -6.379 -3.402 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.604 -6.678 -2.884 1.00 15.00 H new ATOM 122 N VAL A 19 -1.851 -4.655 0.908 1.00 15.00 N ATOM 123 CA VAL A 19 -1.771 -4.171 2.276 1.00 15.00 C ATOM 124 C VAL A 19 -0.780 -5.024 3.044 1.00 15.00 C ATOM 125 O VAL A 19 -1.144 -6.050 3.617 1.00 15.00 O ATOM 126 CB VAL A 19 -3.133 -4.220 3.007 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.074 -3.422 4.301 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.261 -3.728 2.111 1.00 15.00 C ATOM 0 H VAL A 19 -2.069 -5.648 0.830 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.454 -3.129 2.234 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.344 -5.260 3.256 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -4.041 -3.468 4.801 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.308 -3.842 4.953 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.830 -2.383 4.077 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.205 -3.775 2.655 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.065 -2.698 1.812 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.322 -4.358 1.224 1.00 15.00 H new ATOM 138 N ARG A 20 0.475 -4.621 3.031 1.00 15.00 N ATOM 139 CA ARG A 20 1.507 -5.398 3.688 1.00 15.00 C ATOM 140 C ARG A 20 1.871 -4.756 5.019 1.00 15.00 C ATOM 141 O ARG A 20 1.876 -3.539 5.144 1.00 15.00 O ATOM 142 CB ARG A 20 2.746 -5.514 2.796 1.00 15.00 C ATOM 143 CG ARG A 20 3.727 -6.567 3.287 1.00 15.00 C ATOM 144 CD ARG A 20 5.077 -6.448 2.603 1.00 15.00 C ATOM 145 NE ARG A 20 5.016 -6.740 1.168 1.00 15.00 N ATOM 146 CZ ARG A 20 6.096 -6.950 0.412 1.00 15.00 C ATOM 147 NH1 ARG A 20 7.309 -6.845 0.943 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 5.962 -7.247 -0.875 1.00 15.00 N ATOM 0 H ARG A 20 0.803 -3.768 2.577 1.00 15.00 H new ATOM 0 HA ARG A 20 1.124 -6.402 3.872 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.436 -5.758 1.780 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.249 -4.548 2.752 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.856 -6.468 4.365 1.00 15.00 H new ATOM 0 HG3 ARG A 20 3.315 -7.560 3.106 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.464 -5.439 2.747 1.00 15.00 H new ATOM 0 HD3 ARG A 20 5.781 -7.131 3.078 1.00 15.00 H new ATOM 0 HE ARG A 20 4.099 -6.785 0.723 1.00 15.00 H new ATOM 0 HH11 ARG A 20 7.415 -6.604 1.928 1.00 15.00 H new ATOM 0 HH12 ARG A 20 8.134 -7.005 0.365 1.00 15.00 H new ATOM 0 HH21 ARG A 20 5.032 -7.315 -1.289 1.00 15.00 H new ATOM 0 HH22 ARG A 20 6.789 -7.407 -1.450 1.00 15.00 H new ATOM 162 N HIS A 21 2.181 -5.579 6.001 1.00 15.00 N ATOM 163 CA HIS A 21 2.567 -5.090 7.319 1.00 15.00 C ATOM 164 C HIS A 21 4.087 -5.130 7.416 1.00 15.00 C ATOM 165 O HIS A 21 4.681 -6.206 7.429 1.00 15.00 O ATOM 166 CB HIS A 21 1.949 -5.976 8.407 1.00 15.00 C ATOM 167 CG HIS A 21 1.318 -5.279 9.591 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.142 -5.942 10.785 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.738 -4.048 9.767 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.483 -5.177 11.629 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.222 -4.027 11.041 1.00 15.00 N ATOM 0 H HIS A 21 2.174 -6.595 5.915 1.00 15.00 H new ATOM 0 HA HIS A 21 2.209 -4.070 7.461 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.190 -6.603 7.940 1.00 15.00 H new ATOM 0 HB3 HIS A 21 2.726 -6.642 8.782 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.473 -6.886 10.985 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.695 -3.248 9.043 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.203 -5.447 12.636 1.00 15.00 H new ATOM 180 N ALA A 22 4.710 -3.961 7.422 1.00 15.00 N ATOM 181 CA ALA A 22 6.161 -3.851 7.508 1.00 15.00 C ATOM 182 C ALA A 22 6.659 -4.422 8.836 1.00 15.00 C ATOM 183 O ALA A 22 5.862 -4.630 9.749 1.00 15.00 O ATOM 184 CB ALA A 22 6.574 -2.393 7.346 1.00 15.00 C ATOM 0 H ALA A 22 4.227 -3.064 7.368 1.00 15.00 H new ATOM 0 HA ALA A 22 6.616 -4.431 6.705 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.659 -2.313 7.411 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.240 -2.026 6.375 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.118 -1.796 8.136 1.00 15.00 H new ATOM 190 N PRO A 23 7.975 -4.693 8.966 1.00 15.00 N ATOM 191 CA PRO A 23 8.546 -5.275 10.192 1.00 15.00 C ATOM 192 C PRO A 23 8.308 -4.417 11.435 1.00 15.00 C ATOM 193 O PRO A 23 8.442 -4.890 12.562 1.00 15.00 O ATOM 194 CB PRO A 23 10.046 -5.372 9.891 1.00 15.00 C ATOM 195 CG PRO A 23 10.148 -5.340 8.405 1.00 15.00 C ATOM 196 CD PRO A 23 9.005 -4.488 7.931 1.00 15.00 C ATOM 0 HA PRO A 23 8.080 -6.233 10.424 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.593 -4.543 10.341 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.470 -6.291 10.295 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.104 -4.922 8.088 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.085 -6.345 7.988 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.291 -3.439 7.851 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.653 -4.798 6.947 1.00 15.00 H new ATOM 204 N ASN A 24 7.985 -3.144 11.225 1.00 15.00 N ATOM 205 CA ASN A 24 7.681 -2.239 12.326 1.00 15.00 C ATOM 206 C ASN A 24 6.247 -2.465 12.780 1.00 15.00 C ATOM 207 O ASN A 24 5.804 -1.945 13.803 1.00 15.00 O ATOM 208 CB ASN A 24 7.904 -0.775 11.917 1.00 15.00 C ATOM 209 CG ASN A 24 6.880 -0.258 10.919 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.294 -1.018 10.148 1.00 15.00 O ATOM 211 ND2 ASN A 24 6.677 1.048 10.914 1.00 15.00 N ATOM 0 H ASN A 24 7.927 -2.717 10.301 1.00 15.00 H new ATOM 0 HA ASN A 24 8.356 -2.449 13.155 1.00 15.00 H new ATOM 0 HB2 ASN A 24 7.877 -0.149 12.809 1.00 15.00 H new ATOM 0 HB3 ASN A 24 8.901 -0.675 11.487 1.00 15.00 H new ATOM 0 HD21 ASN A 24 6.015 1.459 10.255 1.00 15.00 H new ATOM 0 HD22 ASN A 24 7.182 1.645 11.569 1.00 15.00 H new ATOM 218 N GLY A 25 5.527 -3.241 11.982 1.00 15.00 N ATOM 219 CA GLY A 25 4.168 -3.590 12.299 1.00 15.00 C ATOM 220 C GLY A 25 3.163 -2.576 11.798 1.00 15.00 C ATOM 221 O GLY A 25 2.180 -2.285 12.473 1.00 15.00 O ATOM 0 H GLY A 25 5.872 -3.638 11.108 1.00 15.00 H new ATOM 0 HA2 GLY A 25 3.939 -4.564 11.867 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.067 -3.689 13.380 1.00 15.00 H new ATOM 225 N ARG A 26 3.406 -2.032 10.614 1.00 15.00 N ATOM 226 CA ARG A 26 2.462 -1.116 9.979 1.00 15.00 C ATOM 227 C ARG A 26 2.060 -1.628 8.598 1.00 15.00 C ATOM 228 O ARG A 26 2.893 -2.131 7.857 1.00 15.00 O ATOM 229 CB ARG A 26 3.073 0.285 9.837 1.00 15.00 C ATOM 230 CG ARG A 26 3.155 1.087 11.132 1.00 15.00 C ATOM 231 CD ARG A 26 1.776 1.381 11.716 1.00 15.00 C ATOM 232 NE ARG A 26 1.269 0.273 12.523 1.00 15.00 N ATOM 233 CZ ARG A 26 0.026 0.189 12.997 1.00 15.00 C ATOM 234 NH1 ARG A 26 -0.881 1.108 12.682 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -0.312 -0.827 13.779 1.00 15.00 N ATOM 0 H ARG A 26 4.251 -2.208 10.070 1.00 15.00 H new ATOM 0 HA ARG A 26 1.579 -1.060 10.615 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.077 0.187 9.424 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.485 0.850 9.114 1.00 15.00 H new ATOM 0 HG2 ARG A 26 3.747 0.535 11.862 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.676 2.026 10.944 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.828 2.281 12.329 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.077 1.587 10.906 1.00 15.00 H new ATOM 0 HE ARG A 26 1.911 -0.489 12.739 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.628 1.886 12.073 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -1.830 1.035 13.050 1.00 15.00 H new ATOM 0 HH21 ARG A 26 0.378 -1.540 14.015 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -1.262 -0.896 14.144 1.00 15.00 H new ATOM 249 N PRO A 27 0.784 -1.458 8.218 1.00 15.00 N ATOM 250 CA PRO A 27 0.322 -1.769 6.863 1.00 15.00 C ATOM 251 C PRO A 27 0.487 -0.591 5.915 1.00 15.00 C ATOM 252 O PRO A 27 -0.111 0.475 6.080 1.00 15.00 O ATOM 253 CB PRO A 27 -1.186 -1.974 7.059 1.00 15.00 C ATOM 254 CG PRO A 27 -1.514 -1.064 8.196 1.00 15.00 C ATOM 255 CD PRO A 27 -0.336 -1.179 9.119 1.00 15.00 C ATOM 0 HA PRO A 27 0.873 -2.609 6.440 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.747 -1.714 6.161 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.423 -3.012 7.293 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.653 -0.038 7.856 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.437 -1.364 8.691 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.177 -0.260 9.682 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.474 -1.979 9.847 1.00 15.00 H new ATOM 263 N PHE A 28 1.372 -0.792 4.959 1.00 15.00 N ATOM 264 CA PHE A 28 1.586 0.152 3.892 1.00 15.00 C ATOM 265 C PHE A 28 0.935 -0.391 2.633 1.00 15.00 C ATOM 266 O PHE A 28 1.222 -1.510 2.195 1.00 15.00 O ATOM 267 CB PHE A 28 3.090 0.448 3.695 1.00 15.00 C ATOM 268 CG PHE A 28 3.976 -0.751 3.417 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.069 -1.793 4.326 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.729 -0.827 2.250 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.882 -2.883 4.080 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.544 -1.915 2.004 1.00 15.00 C ATOM 273 CZ PHE A 28 5.622 -2.942 2.918 1.00 15.00 C ATOM 0 H PHE A 28 1.964 -1.621 4.905 1.00 15.00 H new ATOM 0 HA PHE A 28 1.126 1.107 4.144 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.196 1.151 2.869 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.461 0.949 4.589 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.497 -1.752 5.241 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.676 -0.026 1.528 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.938 -3.688 4.798 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.121 -1.960 1.092 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.261 -3.791 2.725 1.00 15.00 H new ATOM 283 N PHE A 29 0.040 0.394 2.073 1.00 15.00 N ATOM 284 CA PHE A 29 -0.743 -0.029 0.936 1.00 15.00 C ATOM 285 C PHE A 29 -0.014 0.326 -0.337 1.00 15.00 C ATOM 286 O PHE A 29 0.343 1.485 -0.566 1.00 15.00 O ATOM 287 CB PHE A 29 -2.122 0.636 0.917 1.00 15.00 C ATOM 288 CG PHE A 29 -2.951 0.422 2.151 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.597 0.991 3.365 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.102 -0.339 2.086 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.378 0.799 4.488 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.884 -0.536 3.203 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.523 0.033 4.405 1.00 15.00 C ATOM 0 H PHE A 29 -0.164 1.341 2.393 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.883 -1.107 1.013 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -1.989 1.708 0.769 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.677 0.262 0.056 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.701 1.591 3.433 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.393 -0.786 1.147 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -3.093 1.247 5.429 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.779 -1.136 3.137 1.00 15.00 H new ATOM 0 HZ PHE A 29 -5.135 -0.120 5.281 1.00 15.00 H new ATOM 303 N ILE A 30 0.210 -0.675 -1.155 1.00 15.00 N ATOM 304 CA ILE A 30 0.903 -0.479 -2.402 1.00 15.00 C ATOM 305 C ILE A 30 -0.054 -0.583 -3.560 1.00 15.00 C ATOM 306 O ILE A 30 -0.858 -1.509 -3.637 1.00 15.00 O ATOM 307 CB ILE A 30 2.016 -1.515 -2.621 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.857 -1.662 -1.371 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.895 -1.078 -3.785 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.806 -2.841 -1.397 1.00 15.00 C ATOM 0 H ILE A 30 -0.080 -1.637 -0.977 1.00 15.00 H new ATOM 0 HA ILE A 30 1.346 0.515 -2.350 1.00 15.00 H new ATOM 0 HB ILE A 30 1.561 -2.479 -2.848 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.434 -0.749 -1.225 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.195 -1.762 -0.511 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.685 -1.813 -3.940 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.290 -0.999 -4.688 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.340 -0.109 -3.561 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.371 -2.874 -0.465 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.237 -3.764 -1.510 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.495 -2.735 -2.235 1.00 15.00 H new ATOM 322 N ASP A 31 0.049 0.360 -4.455 1.00 15.00 N ATOM 323 CA ASP A 31 -0.648 0.268 -5.723 1.00 15.00 C ATOM 324 C ASP A 31 0.261 -0.433 -6.709 1.00 15.00 C ATOM 325 O ASP A 31 1.337 0.062 -7.033 1.00 15.00 O ATOM 326 CB ASP A 31 -1.055 1.638 -6.258 1.00 15.00 C ATOM 327 CG ASP A 31 -1.533 1.565 -7.697 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.584 0.949 -7.959 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.840 2.098 -8.581 1.00 15.00 O ATOM 0 H ASP A 31 0.608 1.205 -4.337 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.570 -0.295 -5.579 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.847 2.051 -5.633 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.207 2.320 -6.191 1.00 15.00 H new ATOM 334 N HIS A 32 -0.151 -1.604 -7.142 1.00 15.00 N ATOM 335 CA HIS A 32 0.676 -2.435 -8.003 1.00 15.00 C ATOM 336 C HIS A 32 0.314 -2.214 -9.469 1.00 15.00 C ATOM 337 O HIS A 32 0.855 -2.866 -10.360 1.00 15.00 O ATOM 338 CB HIS A 32 0.513 -3.910 -7.609 1.00 15.00 C ATOM 339 CG HIS A 32 1.080 -4.251 -6.250 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.747 -5.423 -5.971 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.059 -3.563 -5.082 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.102 -5.433 -4.691 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.692 -4.320 -4.139 1.00 15.00 N ATOM 0 H HIS A 32 -1.059 -2.008 -6.913 1.00 15.00 H new ATOM 0 HA HIS A 32 1.721 -2.155 -7.875 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.547 -4.164 -7.623 1.00 15.00 H new ATOM 0 HB3 HIS A 32 1.000 -4.532 -8.360 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.938 -6.167 -6.642 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.619 -2.589 -4.926 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.638 -6.226 -4.191 1.00 15.00 H new ATOM 352 N ASN A 33 -0.593 -1.274 -9.710 1.00 15.00 N ATOM 353 CA ASN A 33 -1.020 -0.952 -11.067 1.00 15.00 C ATOM 354 C ASN A 33 -0.135 0.139 -11.655 1.00 15.00 C ATOM 355 O ASN A 33 0.588 -0.081 -12.623 1.00 15.00 O ATOM 356 CB ASN A 33 -2.481 -0.490 -11.089 1.00 15.00 C ATOM 357 CG ASN A 33 -3.419 -1.453 -10.390 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.902 -2.417 -10.985 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.707 -1.181 -9.126 1.00 15.00 N ATOM 0 H ASN A 33 -1.047 -0.721 -8.983 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.930 -1.857 -11.668 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.554 0.488 -10.614 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.801 -0.366 -12.124 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.351 -1.780 -8.609 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.285 -0.372 -8.669 1.00 15.00 H new ATOM 366 N THR A 34 -0.190 1.315 -11.046 1.00 15.00 N ATOM 367 CA THR A 34 0.564 2.468 -11.512 1.00 15.00 C ATOM 368 C THR A 34 1.819 2.649 -10.660 1.00 15.00 C ATOM 369 O THR A 34 2.798 3.271 -11.083 1.00 15.00 O ATOM 370 CB THR A 34 -0.317 3.733 -11.436 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.575 3.478 -12.079 1.00 15.00 O ATOM 372 CG2 THR A 34 0.361 4.920 -12.103 1.00 15.00 C ATOM 0 H THR A 34 -0.757 1.496 -10.218 1.00 15.00 H new ATOM 0 HA THR A 34 0.863 2.306 -12.548 1.00 15.00 H new ATOM 0 HB THR A 34 -0.475 3.977 -10.385 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.136 4.280 -12.030 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.285 5.795 -12.032 1.00 15.00 H new ATOM 0 HG22 THR A 34 1.307 5.127 -11.603 1.00 15.00 H new ATOM 0 HG23 THR A 34 0.547 4.690 -13.152 1.00 15.00 H new ATOM 380 N LYS A 35 1.756 2.076 -9.462 1.00 15.00 N ATOM 381 CA LYS A 35 2.837 2.078 -8.480 1.00 15.00 C ATOM 382 C LYS A 35 2.870 3.357 -7.670 1.00 15.00 C ATOM 383 O LYS A 35 3.359 4.398 -8.105 1.00 15.00 O ATOM 384 CB LYS A 35 4.207 1.794 -9.079 1.00 15.00 C ATOM 385 CG LYS A 35 5.325 1.956 -8.065 1.00 15.00 C ATOM 386 CD LYS A 35 6.605 1.355 -8.573 1.00 15.00 C ATOM 387 CE LYS A 35 7.101 2.069 -9.821 1.00 15.00 C ATOM 388 NZ LYS A 35 8.371 1.496 -10.332 1.00 15.00 N1+ ATOM 0 H LYS A 35 0.925 1.582 -9.137 1.00 15.00 H new ATOM 0 HA LYS A 35 2.608 1.249 -7.810 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.224 0.779 -9.476 1.00 15.00 H new ATOM 0 HB3 LYS A 35 4.381 2.467 -9.918 1.00 15.00 H new ATOM 0 HG2 LYS A 35 5.476 3.014 -7.851 1.00 15.00 H new ATOM 0 HG3 LYS A 35 5.042 1.478 -7.127 1.00 15.00 H new ATOM 0 HD2 LYS A 35 7.367 1.409 -7.795 1.00 15.00 H new ATOM 0 HD3 LYS A 35 6.449 0.299 -8.795 1.00 15.00 H new ATOM 0 HE2 LYS A 35 6.339 2.008 -10.598 1.00 15.00 H new ATOM 0 HE3 LYS A 35 7.246 3.126 -9.598 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 8.669 2.015 -11.182 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 9.107 1.577 -9.602 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 8.229 0.494 -10.570 1.00 15.00 H new ATOM 402 N THR A 36 2.293 3.245 -6.500 1.00 15.00 N ATOM 403 CA THR A 36 2.298 4.297 -5.497 1.00 15.00 C ATOM 404 C THR A 36 2.230 3.660 -4.117 1.00 15.00 C ATOM 405 O THR A 36 1.677 2.572 -3.973 1.00 15.00 O ATOM 406 CB THR A 36 1.135 5.294 -5.682 1.00 15.00 C ATOM 407 OG1 THR A 36 -0.018 4.629 -6.217 1.00 15.00 O ATOM 408 CG2 THR A 36 1.541 6.439 -6.597 1.00 15.00 C ATOM 0 H THR A 36 1.795 2.405 -6.206 1.00 15.00 H new ATOM 0 HA THR A 36 3.220 4.868 -5.609 1.00 15.00 H new ATOM 0 HB THR A 36 0.886 5.703 -4.703 1.00 15.00 H new ATOM 0 HG1 THR A 36 -0.747 5.275 -6.327 1.00 15.00 H new ATOM 0 HG21 THR A 36 0.704 7.128 -6.711 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.390 6.968 -6.163 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.821 6.043 -7.573 1.00 15.00 H new ATOM 416 N THR A 37 2.803 4.293 -3.111 1.00 15.00 N ATOM 417 CA THR A 37 2.747 3.743 -1.767 1.00 15.00 C ATOM 418 C THR A 37 2.201 4.753 -0.765 1.00 15.00 C ATOM 419 O THR A 37 2.632 5.905 -0.723 1.00 15.00 O ATOM 420 CB THR A 37 4.127 3.233 -1.317 1.00 15.00 C ATOM 421 OG1 THR A 37 5.152 4.150 -1.720 1.00 15.00 O ATOM 422 CG2 THR A 37 4.409 1.858 -1.899 1.00 15.00 C ATOM 0 H THR A 37 3.306 5.176 -3.194 1.00 15.00 H new ATOM 0 HA THR A 37 2.060 2.898 -1.797 1.00 15.00 H new ATOM 0 HB THR A 37 4.123 3.157 -0.230 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.925 4.058 -1.125 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.390 1.517 -1.568 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.647 1.156 -1.560 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.393 1.913 -2.987 1.00 15.00 H new ATOM 430 N THR A 38 1.246 4.309 0.037 1.00 15.00 N ATOM 431 CA THR A 38 0.587 5.167 1.006 1.00 15.00 C ATOM 432 C THR A 38 0.182 4.358 2.237 1.00 15.00 C ATOM 433 O THR A 38 -0.080 3.171 2.131 1.00 15.00 O ATOM 434 CB THR A 38 -0.653 5.836 0.374 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.359 6.601 1.353 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.586 4.798 -0.237 1.00 15.00 C ATOM 0 H THR A 38 0.908 3.347 0.034 1.00 15.00 H new ATOM 0 HA THR A 38 1.284 5.947 1.313 1.00 15.00 H new ATOM 0 HB THR A 38 -0.306 6.498 -0.419 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.229 6.871 0.992 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.450 5.298 -0.674 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.056 4.244 -1.012 1.00 15.00 H new ATOM 0 HG23 THR A 38 -1.920 4.108 0.538 1.00 15.00 H new ATOM 444 N TRP A 39 0.143 4.991 3.402 1.00 15.00 N ATOM 445 CA TRP A 39 -0.179 4.277 4.639 1.00 15.00 C ATOM 446 C TRP A 39 -1.668 4.296 4.899 1.00 15.00 C ATOM 447 O TRP A 39 -2.150 3.694 5.860 1.00 15.00 O ATOM 448 CB TRP A 39 0.511 4.912 5.838 1.00 15.00 C ATOM 449 CG TRP A 39 1.972 5.087 5.660 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.593 6.191 5.177 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.995 4.137 5.967 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.952 5.992 5.163 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.223 4.735 5.646 1.00 15.00 C ATOM 454 CE3 TRP A 39 2.988 2.838 6.483 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.439 4.077 5.828 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.191 2.187 6.662 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.402 2.807 6.339 1.00 15.00 C ATOM 0 H TRP A 39 0.328 5.987 3.521 1.00 15.00 H new ATOM 0 HA TRP A 39 0.169 3.252 4.511 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.059 5.884 6.034 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.332 4.294 6.718 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.094 7.092 4.852 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.647 6.668 4.846 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.057 2.353 6.737 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.376 4.552 5.575 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.198 1.182 7.058 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.328 2.273 6.496 1.00 15.00 H new ATOM 468 N GLU A 40 -2.390 5.009 4.062 1.00 15.00 N ATOM 469 CA GLU A 40 -3.795 5.210 4.295 1.00 15.00 C ATOM 470 C GLU A 40 -4.635 4.358 3.342 1.00 15.00 C ATOM 471 O GLU A 40 -4.178 3.966 2.265 1.00 15.00 O ATOM 472 CB GLU A 40 -4.108 6.714 4.257 1.00 15.00 C ATOM 473 CG GLU A 40 -3.736 7.448 2.979 1.00 15.00 C ATOM 474 CD GLU A 40 -4.568 7.070 1.778 1.00 15.00 C ATOM 475 OE1 GLU A 40 -5.796 7.265 1.813 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 -3.988 6.601 0.780 1.00 15.00 O ATOM 0 H GLU A 40 -2.026 5.455 3.220 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.071 4.863 5.291 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.176 6.845 4.428 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.591 7.192 5.089 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.832 8.520 3.149 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.687 7.253 2.755 1.00 15.00 H new ATOM 483 N ASP A 41 -5.864 4.090 3.748 1.00 15.00 N ATOM 484 CA ASP A 41 -6.653 2.998 3.174 1.00 15.00 C ATOM 485 C ASP A 41 -7.544 3.478 2.024 1.00 15.00 C ATOM 486 O ASP A 41 -8.286 4.451 2.170 1.00 15.00 O ATOM 487 CB ASP A 41 -7.529 2.378 4.266 1.00 15.00 C ATOM 488 CG ASP A 41 -7.902 0.940 3.978 1.00 15.00 C ATOM 489 OD1 ASP A 41 -8.480 0.677 2.907 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 -7.626 0.069 4.825 1.00 15.00 O ATOM 0 H ASP A 41 -6.346 4.614 4.478 1.00 15.00 H new ATOM 0 HA ASP A 41 -5.959 2.259 2.774 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -7.002 2.427 5.219 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.438 2.969 4.374 1.00 15.00 H new ATOM 495 N PRO A 42 -7.507 2.779 0.868 1.00 15.00 N ATOM 496 CA PRO A 42 -8.347 3.117 -0.291 1.00 15.00 C ATOM 497 C PRO A 42 -9.813 2.705 -0.117 1.00 15.00 C ATOM 498 O PRO A 42 -10.668 3.098 -0.909 1.00 15.00 O ATOM 499 CB PRO A 42 -7.711 2.321 -1.427 1.00 15.00 C ATOM 500 CG PRO A 42 -7.125 1.133 -0.753 1.00 15.00 C ATOM 501 CD PRO A 42 -6.633 1.622 0.585 1.00 15.00 C ATOM 0 HA PRO A 42 -8.380 4.194 -0.457 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.450 2.031 -2.174 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -6.948 2.903 -1.943 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -7.869 0.345 -0.632 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.308 0.713 -1.340 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.723 0.853 1.352 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.583 1.911 0.546 1.00 15.00 H new ATOM 509 N ARG A 43 -10.100 1.897 0.904 1.00 15.00 N ATOM 510 CA ARG A 43 -11.478 1.486 1.192 1.00 15.00 C ATOM 511 C ARG A 43 -12.232 2.642 1.807 1.00 15.00 C ATOM 512 O ARG A 43 -13.460 2.674 1.851 1.00 15.00 O ATOM 513 CB ARG A 43 -11.495 0.313 2.163 1.00 15.00 C ATOM 514 CG ARG A 43 -10.763 -0.900 1.645 1.00 15.00 C ATOM 515 CD ARG A 43 -10.682 -1.987 2.703 1.00 15.00 C ATOM 516 NE ARG A 43 -9.901 -1.550 3.855 1.00 15.00 N ATOM 517 CZ ARG A 43 -10.129 -1.921 5.113 1.00 15.00 C ATOM 518 NH1 ARG A 43 -11.131 -2.745 5.400 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -9.348 -1.458 6.080 1.00 15.00 N ATOM 0 H ARG A 43 -9.403 1.515 1.543 1.00 15.00 H new ATOM 0 HA ARG A 43 -11.951 1.183 0.258 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.046 0.624 3.106 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.529 0.042 2.376 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -11.273 -1.286 0.762 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -9.758 -0.616 1.334 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -11.687 -2.259 3.025 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -10.231 -2.882 2.274 1.00 15.00 H new ATOM 0 HE ARG A 43 -9.123 -0.913 3.684 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -11.731 -3.097 4.654 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -11.300 -3.025 6.366 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -8.581 -0.824 5.856 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -9.514 -1.736 7.047 1.00 15.00 H new ATOM 533 N LEU A 44 -11.452 3.572 2.307 1.00 15.00 N ATOM 534 CA LEU A 44 -11.966 4.766 2.955 1.00 15.00 C ATOM 535 C LEU A 44 -12.444 5.770 1.914 1.00 15.00 C ATOM 536 O LEU A 44 -13.063 6.788 2.234 1.00 15.00 O ATOM 537 CB LEU A 44 -10.891 5.382 3.871 1.00 15.00 C ATOM 538 CG LEU A 44 -10.651 4.684 5.230 1.00 15.00 C ATOM 539 CD1 LEU A 44 -10.569 3.173 5.094 1.00 15.00 C ATOM 540 CD2 LEU A 44 -9.385 5.223 5.878 1.00 15.00 C ATOM 0 H LEU A 44 -10.434 3.525 2.277 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.820 4.492 3.574 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.948 5.397 3.325 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -11.164 6.419 4.065 1.00 15.00 H new ATOM 0 HG LEU A 44 -11.508 4.905 5.866 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -10.400 2.728 6.075 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -11.503 2.794 4.680 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -9.745 2.912 4.430 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -9.225 4.725 6.834 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -8.533 5.035 5.224 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -9.488 6.296 6.040 1.00 15.00 H new ATOM 552 N LYS A 45 -12.130 5.468 0.672 1.00 15.00 N ATOM 553 CA LYS A 45 -12.477 6.324 -0.458 1.00 15.00 C ATOM 554 C LYS A 45 -13.558 5.671 -1.310 1.00 15.00 C ATOM 555 O LYS A 45 -14.748 5.777 -0.944 1.00 15.00 O ATOM 556 CB LYS A 45 -11.250 6.613 -1.330 1.00 15.00 C ATOM 557 CG LYS A 45 -10.284 7.633 -0.748 1.00 15.00 C ATOM 558 CD LYS A 45 -9.585 7.117 0.498 1.00 15.00 C ATOM 559 CE LYS A 45 -8.611 8.138 1.051 1.00 15.00 C ATOM 560 NZ LYS A 45 -9.281 9.409 1.425 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.626 4.621 0.410 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.851 7.265 -0.055 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -10.713 5.680 -1.499 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -11.588 6.967 -2.304 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -9.538 7.894 -1.499 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -10.826 8.547 -0.506 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -10.327 6.872 1.258 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -9.053 6.195 0.263 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -8.110 7.723 1.925 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -7.840 8.341 0.308 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -8.632 9.989 1.994 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -9.545 9.929 0.564 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -10.136 9.201 1.980 1.00 15.00 H new ATOM 575 N GLN B 112 6.385 9.070 6.226 1.00 15.00 N ATOM 576 CA GLN B 112 7.635 8.627 5.571 1.00 15.00 C ATOM 577 C GLN B 112 7.319 7.731 4.381 1.00 15.00 C ATOM 578 O GLN B 112 6.409 6.911 4.447 1.00 15.00 O ATOM 579 CB GLN B 112 8.527 7.891 6.577 1.00 15.00 C ATOM 580 CG GLN B 112 9.826 7.378 5.978 1.00 15.00 C ATOM 581 CD GLN B 112 10.793 6.847 7.018 1.00 15.00 C ATOM 582 OE1 GLN B 112 12.008 6.902 6.833 1.00 15.00 O ATOM 583 NE2 GLN B 112 10.272 6.344 8.125 1.00 15.00 N ATOM 0 HA GLN B 112 8.172 9.504 5.209 1.00 15.00 H new ATOM 0 HB2 GLN B 112 8.758 8.563 7.404 1.00 15.00 H new ATOM 0 HB3 GLN B 112 7.972 7.051 6.995 1.00 15.00 H new ATOM 0 HG2 GLN B 112 9.601 6.587 5.262 1.00 15.00 H new ATOM 0 HG3 GLN B 112 10.306 8.184 5.423 1.00 15.00 H new ATOM 0 HE21 GLN B 112 9.259 6.314 8.244 1.00 15.00 H new ATOM 0 HE22 GLN B 112 10.883 5.986 8.859 1.00 15.00 H new ATOM 592 N ILE B 113 8.089 7.894 3.305 1.00 15.00 N ATOM 593 CA ILE B 113 7.878 7.146 2.064 1.00 15.00 C ATOM 594 C ILE B 113 7.870 5.624 2.290 1.00 15.00 C ATOM 595 O ILE B 113 8.880 5.038 2.685 1.00 15.00 O ATOM 596 CB ILE B 113 8.955 7.506 1.017 1.00 15.00 C ATOM 597 CG1 ILE B 113 10.359 7.412 1.630 1.00 15.00 C ATOM 598 CG2 ILE B 113 8.700 8.903 0.467 1.00 15.00 C ATOM 599 CD1 ILE B 113 11.478 7.724 0.660 1.00 15.00 C ATOM 0 H ILE B 113 8.873 8.545 3.268 1.00 15.00 H new ATOM 0 HA ILE B 113 6.895 7.434 1.692 1.00 15.00 H new ATOM 0 HB ILE B 113 8.898 6.792 0.196 1.00 15.00 H new ATOM 0 HG12 ILE B 113 10.422 8.099 2.474 1.00 15.00 H new ATOM 0 HG13 ILE B 113 10.505 6.407 2.025 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.464 9.149 -0.271 1.00 15.00 H new ATOM 0 HG22 ILE B 113 7.717 8.935 -0.004 1.00 15.00 H new ATOM 0 HG23 ILE B 113 8.736 9.627 1.281 1.00 15.00 H new ATOM 0 HD11 ILE B 113 12.437 7.636 1.170 1.00 15.00 H new ATOM 0 HD12 ILE B 113 11.444 7.022 -0.173 1.00 15.00 H new ATOM 0 HD13 ILE B 113 11.360 8.740 0.283 1.00 15.00 H new ATOM 611 N PRO B 114 6.721 4.966 2.047 1.00 15.00 N ATOM 612 CA PRO B 114 6.597 3.519 2.201 1.00 15.00 C ATOM 613 C PRO B 114 7.207 2.745 1.026 1.00 15.00 C ATOM 614 O PRO B 114 7.063 3.144 -0.129 1.00 15.00 O ATOM 615 CB PRO B 114 5.087 3.271 2.273 1.00 15.00 C ATOM 616 CG PRO B 114 4.410 4.537 1.854 1.00 15.00 C ATOM 617 CD PRO B 114 5.463 5.587 1.612 1.00 15.00 C ATOM 0 HA PRO B 114 7.135 3.172 3.083 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.801 2.447 1.619 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.791 2.993 3.284 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.825 4.372 0.949 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.716 4.868 2.626 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.505 5.870 0.560 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.254 6.495 2.178 1.00 15.00 H new ATOM 625 N PRO B 115 7.921 1.643 1.320 1.00 15.00 N ATOM 626 CA PRO B 115 8.468 0.723 0.302 1.00 15.00 C ATOM 627 C PRO B 115 7.438 0.234 -0.723 1.00 15.00 C ATOM 628 O PRO B 115 6.375 -0.254 -0.350 1.00 15.00 O ATOM 629 CB PRO B 115 8.926 -0.469 1.140 1.00 15.00 C ATOM 630 CG PRO B 115 9.282 0.112 2.457 1.00 15.00 C ATOM 631 CD PRO B 115 8.296 1.219 2.689 1.00 15.00 C ATOM 0 HA PRO B 115 9.239 1.218 -0.289 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.135 -1.213 1.236 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.780 -0.969 0.684 1.00 15.00 H new ATOM 0 HG2 PRO B 115 9.222 -0.638 3.246 1.00 15.00 H new ATOM 0 HG3 PRO B 115 10.304 0.491 2.455 1.00 15.00 H new ATOM 0 HD2 PRO B 115 7.430 0.873 3.253 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.739 2.038 3.255 1.00 15.00 H new ATOM 639 N PRO B 116 7.720 0.399 -2.030 1.00 15.00 N ATOM 640 CA PRO B 116 7.027 -0.218 -3.103 1.00 15.00 C ATOM 641 C PRO B 116 6.845 -1.674 -2.977 1.00 15.00 C ATOM 642 O PRO B 116 7.295 -2.390 -2.080 1.00 15.00 O ATOM 643 CB PRO B 116 7.919 0.025 -4.344 1.00 15.00 C ATOM 644 CG PRO B 116 9.155 0.552 -3.774 1.00 15.00 C ATOM 645 CD PRO B 116 8.649 1.304 -2.617 1.00 15.00 C ATOM 0 HA PRO B 116 6.023 0.205 -3.146 1.00 15.00 H new ATOM 0 HB2 PRO B 116 8.094 -0.896 -4.900 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.462 0.733 -5.035 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.841 -0.242 -3.479 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.690 1.191 -4.476 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.449 1.567 -1.925 1.00 15.00 H new ATOM 0 HD3 PRO B 116 8.170 2.235 -2.919 1.00 15.00 H new ATOM 653 N TYR B 117 6.234 -2.032 -4.005 1.00 15.00 N ATOM 654 CA TYR B 117 5.819 -3.401 -4.283 1.00 15.00 C ATOM 655 C TYR B 117 7.004 -4.237 -4.760 1.00 15.00 C ATOM 656 O TYR B 117 7.878 -3.745 -5.478 1.00 15.00 O ATOM 657 CB TYR B 117 4.691 -3.424 -5.326 1.00 15.00 C ATOM 658 CG TYR B 117 5.125 -3.285 -6.770 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.269 -2.040 -7.371 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.367 -4.414 -7.540 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.649 -1.931 -8.696 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.744 -4.313 -8.861 1.00 15.00 C ATOM 663 CZ TYR B 117 5.884 -3.071 -9.435 1.00 15.00 C ATOM 664 OH TYR B 117 6.261 -2.964 -10.753 1.00 15.00 O ATOM 0 H TYR B 117 5.974 -1.378 -4.743 1.00 15.00 H new ATOM 0 HA TYR B 117 5.441 -3.836 -3.358 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.143 -4.360 -5.220 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.994 -2.618 -5.097 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.082 -1.146 -6.795 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.258 -5.392 -7.094 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.761 -0.957 -9.150 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.929 -5.204 -9.443 1.00 15.00 H new ATOM 0 HH TYR B 117 6.388 -3.859 -11.131 1.00 15.00 H new ATOM 674 N VAL B 118 7.022 -5.499 -4.359 1.00 15.00 N ATOM 675 CA VAL B 118 8.037 -6.440 -4.817 1.00 15.00 C ATOM 676 C VAL B 118 7.405 -7.400 -5.814 1.00 15.00 C ATOM 677 O VAL B 118 8.006 -7.775 -6.822 1.00 15.00 O ATOM 678 CB VAL B 118 8.639 -7.243 -3.642 1.00 15.00 C ATOM 679 CG1 VAL B 118 9.737 -8.179 -4.128 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.169 -6.306 -2.568 1.00 15.00 C ATOM 0 H VAL B 118 6.341 -5.899 -3.713 1.00 15.00 H new ATOM 0 HA VAL B 118 8.843 -5.876 -5.285 1.00 15.00 H new ATOM 0 HB VAL B 118 7.846 -7.851 -3.207 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.144 -8.732 -3.282 1.00 15.00 H new ATOM 0 HG12 VAL B 118 9.323 -8.879 -4.854 1.00 15.00 H new ATOM 0 HG13 VAL B 118 10.531 -7.597 -4.596 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.589 -6.891 -1.750 1.00 15.00 H new ATOM 0 HG22 VAL B 118 9.944 -5.668 -2.992 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.355 -5.687 -2.191 1.00 15.00 H new ATOM 690 N GLU B 119 6.175 -7.773 -5.515 1.00 15.00 N ATOM 691 CA GLU B 119 5.384 -8.636 -6.371 1.00 15.00 C ATOM 692 C GLU B 119 4.483 -7.786 -7.252 1.00 15.00 C ATOM 693 O GLU B 119 3.775 -6.923 -6.748 1.00 15.00 O ATOM 694 CB GLU B 119 4.528 -9.596 -5.529 1.00 15.00 C ATOM 695 CG GLU B 119 4.666 -9.427 -4.014 1.00 15.00 C ATOM 696 CD GLU B 119 4.052 -8.141 -3.480 1.00 15.00 C ATOM 697 OE1 GLU B 119 2.856 -8.151 -3.129 1.00 15.00 O ATOM 698 OE2 GLU B 119 4.776 -7.123 -3.381 1.00 15.00 O1- ATOM 0 H GLU B 119 5.693 -7.483 -4.664 1.00 15.00 H new ATOM 0 HA GLU B 119 6.057 -9.226 -6.993 1.00 15.00 H new ATOM 0 HB2 GLU B 119 3.481 -9.459 -5.801 1.00 15.00 H new ATOM 0 HB3 GLU B 119 4.794 -10.620 -5.791 1.00 15.00 H new ATOM 0 HG2 GLU B 119 4.195 -10.276 -3.519 1.00 15.00 H new ATOM 0 HG3 GLU B 119 5.723 -9.450 -3.750 1.00 15.00 H new