USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 377 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 Set 1.1: A 28 GLN : amide:sc= 0.042 K(o=-0.3,f=-5.2!) USER MOD Set 1.2: A 29 GLN : amide:sc= -0.342 X(o=-0.3,f=-0.28) USER MOD Set 2.1: A 5 SER OG : rot 180:sc= -0.0185 USER MOD Set 2.2: A 6 SER OG : rot 180:sc= 0 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=-0.00424 USER MOD Single : A 8 LYS NZ :NH3+ 154:sc= -0.0479 (180deg=-0.284) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.339 USER MOD Single : A 13 HIS : no HD1:sc= -0.022 X(o=-0.022,f=-0.25) USER MOD Single : A 18 GLN : amide:sc= -0.047 X(o=-0.047,f=-0.44) USER MOD Single : A 25 GLN : amide:sc= -0.0146 X(o=-0.015,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 152:sc= 0.00358 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.21) USER MOD Single : A 40 ASN : amide:sc= -0.135 X(o=-0.13,f=-0.24) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.235 USER MOD Single : A 44 GLN : amide:sc= -0.431 K(o=-0.43,f=-5.6!) USER MOD Single : A 45 GLN : amide:sc=-0.00311 X(o=-0.0031,f=-0.097) USER MOD Single : A 46 CYS SG : rot -11:sc= 0.0506 USER MOD Single : A 47 GLN : amide:sc= -6.66! C(o=-6.7!,f=-8.5!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.061 10.193 -20.405 1.00 0.00 N ATOM 2 CA GLY A 1 2.617 10.965 -19.308 1.00 0.00 C ATOM 3 C GLY A 1 3.960 10.388 -18.855 1.00 0.00 C ATOM 4 O GLY A 1 4.996 11.036 -18.991 1.00 0.00 O ATOM 0 H1 GLY A 1 1.151 10.605 -20.693 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.719 10.210 -21.210 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.914 9.210 -20.099 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.749 12.001 -19.619 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.918 10.969 -18.471 1.00 0.00 H new ATOM 8 N SER A 2 3.897 9.175 -18.326 1.00 0.00 N ATOM 9 CA SER A 2 5.096 8.502 -17.853 1.00 0.00 C ATOM 10 C SER A 2 5.141 7.072 -18.394 1.00 0.00 C ATOM 11 O SER A 2 4.129 6.546 -18.855 1.00 0.00 O ATOM 12 CB SER A 2 5.155 8.493 -16.324 1.00 0.00 C ATOM 13 OG SER A 2 6.411 8.958 -15.836 1.00 0.00 O ATOM 0 H SER A 2 3.035 8.641 -18.214 1.00 0.00 H new ATOM 0 HA SER A 2 5.964 9.050 -18.220 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.357 9.120 -15.927 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.977 7.481 -15.960 1.00 0.00 H new ATOM 0 HG SER A 2 6.409 8.939 -14.856 1.00 0.00 H new ATOM 18 N SER A 3 6.326 6.483 -18.322 1.00 0.00 N ATOM 19 CA SER A 3 6.516 5.124 -18.798 1.00 0.00 C ATOM 20 C SER A 3 7.600 4.427 -17.972 1.00 0.00 C ATOM 21 O SER A 3 8.653 5.006 -17.710 1.00 0.00 O ATOM 22 CB SER A 3 6.888 5.108 -20.282 1.00 0.00 C ATOM 23 OG SER A 3 5.913 5.771 -21.084 1.00 0.00 O ATOM 0 H SER A 3 7.164 6.923 -17.941 1.00 0.00 H new ATOM 0 HA SER A 3 5.576 4.585 -18.680 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.857 5.588 -20.418 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.994 4.077 -20.618 1.00 0.00 H new ATOM 0 HG SER A 3 6.187 5.741 -22.024 1.00 0.00 H new ATOM 28 N GLY A 4 7.304 3.194 -17.588 1.00 0.00 N ATOM 29 CA GLY A 4 8.240 2.412 -16.797 1.00 0.00 C ATOM 30 C GLY A 4 9.136 1.558 -17.696 1.00 0.00 C ATOM 31 O GLY A 4 8.796 0.419 -18.015 1.00 0.00 O ATOM 0 H GLY A 4 6.430 2.717 -17.810 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.855 3.078 -16.191 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.692 1.770 -16.108 1.00 0.00 H new ATOM 35 N SER A 5 10.264 2.139 -18.078 1.00 0.00 N ATOM 36 CA SER A 5 11.211 1.446 -18.933 1.00 0.00 C ATOM 37 C SER A 5 11.321 -0.021 -18.510 1.00 0.00 C ATOM 38 O SER A 5 11.139 -0.921 -19.328 1.00 0.00 O ATOM 39 CB SER A 5 12.586 2.115 -18.888 1.00 0.00 C ATOM 40 OG SER A 5 13.046 2.302 -17.553 1.00 0.00 O ATOM 0 H SER A 5 10.543 3.083 -17.810 1.00 0.00 H new ATOM 0 HA SER A 5 10.846 1.496 -19.959 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.304 1.505 -19.436 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.536 3.080 -19.393 1.00 0.00 H new ATOM 0 HG SER A 5 13.927 2.730 -17.568 1.00 0.00 H new ATOM 45 N SER A 6 11.618 -0.215 -17.234 1.00 0.00 N ATOM 46 CA SER A 6 11.754 -1.557 -16.693 1.00 0.00 C ATOM 47 C SER A 6 10.493 -1.938 -15.915 1.00 0.00 C ATOM 48 O SER A 6 9.804 -2.892 -16.271 1.00 0.00 O ATOM 49 CB SER A 6 12.987 -1.665 -15.793 1.00 0.00 C ATOM 50 OG SER A 6 14.178 -1.275 -16.470 1.00 0.00 O ATOM 0 H SER A 6 11.768 0.534 -16.559 1.00 0.00 H new ATOM 0 HA SER A 6 11.883 -2.250 -17.524 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.849 -1.038 -14.912 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.090 -2.691 -15.441 1.00 0.00 H new ATOM 0 HG SER A 6 14.942 -1.356 -15.861 1.00 0.00 H new ATOM 55 N GLY A 7 10.229 -1.173 -14.866 1.00 0.00 N ATOM 56 CA GLY A 7 9.063 -1.418 -14.036 1.00 0.00 C ATOM 57 C GLY A 7 8.760 -0.210 -13.145 1.00 0.00 C ATOM 58 O GLY A 7 9.112 0.919 -13.484 1.00 0.00 O ATOM 0 H GLY A 7 10.803 -0.383 -14.572 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.201 -1.634 -14.668 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.232 -2.298 -13.416 1.00 0.00 H new ATOM 62 N LYS A 8 8.111 -0.490 -12.025 1.00 0.00 N ATOM 63 CA LYS A 8 7.757 0.560 -11.084 1.00 0.00 C ATOM 64 C LYS A 8 8.336 0.222 -9.709 1.00 0.00 C ATOM 65 O LYS A 8 9.176 0.957 -9.188 1.00 0.00 O ATOM 66 CB LYS A 8 6.243 0.783 -11.075 1.00 0.00 C ATOM 67 CG LYS A 8 5.908 2.271 -11.207 1.00 0.00 C ATOM 68 CD LYS A 8 6.157 2.765 -12.634 1.00 0.00 C ATOM 69 CE LYS A 8 4.842 3.140 -13.321 1.00 0.00 C ATOM 70 NZ LYS A 8 4.226 4.310 -12.656 1.00 0.00 N ATOM 0 H LYS A 8 7.821 -1.428 -11.748 1.00 0.00 H new ATOM 0 HA LYS A 8 8.195 1.510 -11.391 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.785 0.229 -11.895 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.819 0.392 -10.150 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.865 2.438 -10.937 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.514 2.847 -10.508 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.820 3.630 -12.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.663 1.989 -13.208 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.025 3.366 -14.372 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.155 2.294 -13.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.623 4.818 -13.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.648 3.989 -11.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.973 4.947 -12.312 1.00 0.00 H new ATOM 79 N VAL A 9 7.866 -0.888 -9.160 1.00 0.00 N ATOM 80 CA VAL A 9 8.327 -1.331 -7.855 1.00 0.00 C ATOM 81 C VAL A 9 8.021 -2.821 -7.689 1.00 0.00 C ATOM 82 O VAL A 9 7.223 -3.381 -8.440 1.00 0.00 O ATOM 83 CB VAL A 9 7.703 -0.467 -6.758 1.00 0.00 C ATOM 84 CG1 VAL A 9 6.207 -0.756 -6.617 1.00 0.00 C ATOM 85 CG2 VAL A 9 8.427 -0.665 -5.425 1.00 0.00 C ATOM 0 H VAL A 9 7.170 -1.494 -9.595 1.00 0.00 H new ATOM 0 HA VAL A 9 9.407 -1.210 -7.771 1.00 0.00 H new ATOM 0 HB VAL A 9 7.817 0.577 -7.049 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.788 -0.129 -5.830 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.704 -0.540 -7.560 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.062 -1.805 -6.360 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.963 -0.039 -4.663 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.359 -1.711 -5.126 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.475 -0.386 -5.535 1.00 0.00 H new ATOM 95 N LYS A 10 8.670 -3.419 -6.702 1.00 0.00 N ATOM 96 CA LYS A 10 8.477 -4.834 -6.429 1.00 0.00 C ATOM 97 C LYS A 10 8.173 -5.024 -4.941 1.00 0.00 C ATOM 98 O LYS A 10 9.087 -5.188 -4.134 1.00 0.00 O ATOM 99 CB LYS A 10 9.679 -5.643 -6.920 1.00 0.00 C ATOM 100 CG LYS A 10 9.270 -6.610 -8.034 1.00 0.00 C ATOM 101 CD LYS A 10 10.112 -7.886 -7.989 1.00 0.00 C ATOM 102 CE LYS A 10 9.877 -8.742 -9.236 1.00 0.00 C ATOM 103 NZ LYS A 10 11.034 -9.632 -9.478 1.00 0.00 N ATOM 0 H LYS A 10 9.330 -2.951 -6.081 1.00 0.00 H new ATOM 0 HA LYS A 10 7.619 -5.216 -6.982 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.452 -4.967 -7.286 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.110 -6.201 -6.089 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.215 -6.863 -7.932 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.389 -6.125 -9.003 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.168 -7.627 -7.915 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.862 -8.460 -7.097 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.973 -9.337 -9.111 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.718 -8.099 -10.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.859 -10.206 -10.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.890 -9.058 -9.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.168 -10.258 -8.659 1.00 0.00 H new ATOM 112 N TRP A 11 6.888 -4.996 -4.624 1.00 0.00 N ATOM 113 CA TRP A 11 6.453 -5.164 -3.248 1.00 0.00 C ATOM 114 C TRP A 11 6.538 -6.653 -2.903 1.00 0.00 C ATOM 115 O TRP A 11 6.412 -7.504 -3.781 1.00 0.00 O ATOM 116 CB TRP A 11 5.053 -4.582 -3.040 1.00 0.00 C ATOM 117 CG TRP A 11 5.040 -3.079 -2.750 1.00 0.00 C ATOM 118 CD1 TRP A 11 5.575 -2.093 -3.485 1.00 0.00 C ATOM 119 CD2 TRP A 11 4.440 -2.428 -1.611 1.00 0.00 C ATOM 120 NE1 TRP A 11 5.363 -0.860 -2.904 1.00 0.00 N ATOM 121 CE2 TRP A 11 4.651 -1.069 -1.729 1.00 0.00 C ATOM 122 CE3 TRP A 11 3.742 -2.970 -0.518 1.00 0.00 C ATOM 123 CZ2 TRP A 11 4.196 -0.139 -0.787 1.00 0.00 C ATOM 124 CZ3 TRP A 11 3.293 -2.026 0.414 1.00 0.00 C ATOM 125 CH2 TRP A 11 3.498 -0.655 0.310 1.00 0.00 C ATOM 0 H TRP A 11 6.133 -4.859 -5.296 1.00 0.00 H new ATOM 0 HA TRP A 11 7.102 -4.611 -2.569 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.455 -4.775 -3.930 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.572 -5.105 -2.213 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.105 -2.245 -4.414 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.672 0.040 -3.270 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.566 -4.030 -0.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.374 0.920 -0.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.749 -2.389 1.274 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.120 0.009 1.073 1.00 0.00 H new ATOM 135 N THR A 12 6.752 -6.919 -1.623 1.00 0.00 N ATOM 136 CA THR A 12 6.855 -8.289 -1.151 1.00 0.00 C ATOM 137 C THR A 12 5.836 -8.549 -0.039 1.00 0.00 C ATOM 138 O THR A 12 5.229 -7.616 0.482 1.00 0.00 O ATOM 139 CB THR A 12 8.302 -8.532 -0.719 1.00 0.00 C ATOM 140 OG1 THR A 12 8.309 -9.885 -0.271 1.00 0.00 O ATOM 141 CG2 THR A 12 8.684 -7.727 0.526 1.00 0.00 C ATOM 0 H THR A 12 6.857 -6.209 -0.898 1.00 0.00 H new ATOM 0 HA THR A 12 6.613 -8.999 -1.942 1.00 0.00 H new ATOM 0 HB THR A 12 8.973 -8.275 -1.539 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.211 -10.126 0.026 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.721 -7.936 0.790 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.569 -6.663 0.320 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.034 -8.009 1.355 1.00 0.00 H new ATOM 149 N HIS A 13 5.681 -9.823 0.291 1.00 0.00 N ATOM 150 CA HIS A 13 4.747 -10.218 1.332 1.00 0.00 C ATOM 151 C HIS A 13 4.986 -9.372 2.583 1.00 0.00 C ATOM 152 O HIS A 13 4.089 -9.210 3.409 1.00 0.00 O ATOM 153 CB HIS A 13 4.840 -11.720 1.603 1.00 0.00 C ATOM 154 CG HIS A 13 3.520 -12.448 1.495 1.00 0.00 C ATOM 155 ND1 HIS A 13 2.714 -12.372 0.373 1.00 0.00 N ATOM 156 CD2 HIS A 13 2.877 -13.263 2.378 1.00 0.00 C ATOM 157 CE1 HIS A 13 1.635 -13.113 0.583 1.00 0.00 C ATOM 158 NE2 HIS A 13 1.738 -13.664 1.826 1.00 0.00 N ATOM 0 H HIS A 13 6.186 -10.595 -0.144 1.00 0.00 H new ATOM 0 HA HIS A 13 3.726 -10.031 1.000 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.546 -12.162 0.900 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.247 -11.874 2.602 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.233 -13.536 3.360 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.818 -13.255 -0.109 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.053 -14.282 2.260 1.00 0.00 H new ATOM 165 N GLU A 14 6.202 -8.855 2.686 1.00 0.00 N ATOM 166 CA GLU A 14 6.571 -8.030 3.824 1.00 0.00 C ATOM 167 C GLU A 14 5.795 -6.712 3.798 1.00 0.00 C ATOM 168 O GLU A 14 4.931 -6.479 4.643 1.00 0.00 O ATOM 169 CB GLU A 14 8.079 -7.778 3.852 1.00 0.00 C ATOM 170 CG GLU A 14 8.839 -9.043 4.255 1.00 0.00 C ATOM 171 CD GLU A 14 9.083 -9.945 3.044 1.00 0.00 C ATOM 172 OE1 GLU A 14 8.191 -10.710 2.650 1.00 0.00 O ATOM 173 OE2 GLU A 14 10.250 -9.831 2.505 1.00 0.00 O ATOM 0 H GLU A 14 6.944 -8.992 2.000 1.00 0.00 H new ATOM 0 HA GLU A 14 6.308 -8.565 4.736 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.414 -7.446 2.869 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.304 -6.975 4.554 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.792 -8.770 4.708 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.272 -9.587 5.010 1.00 0.00 H new ATOM 179 N GLU A 15 6.130 -5.883 2.819 1.00 0.00 N ATOM 180 CA GLU A 15 5.475 -4.595 2.672 1.00 0.00 C ATOM 181 C GLU A 15 3.957 -4.775 2.614 1.00 0.00 C ATOM 182 O GLU A 15 3.220 -4.089 3.321 1.00 0.00 O ATOM 183 CB GLU A 15 5.988 -3.858 1.433 1.00 0.00 C ATOM 184 CG GLU A 15 7.418 -3.357 1.646 1.00 0.00 C ATOM 185 CD GLU A 15 8.348 -3.867 0.543 1.00 0.00 C ATOM 186 OE1 GLU A 15 9.348 -4.539 0.836 1.00 0.00 O ATOM 187 OE2 GLU A 15 8.000 -3.542 -0.656 1.00 0.00 O ATOM 0 H GLU A 15 6.847 -6.079 2.120 1.00 0.00 H new ATOM 0 HA GLU A 15 5.715 -3.985 3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.957 -4.524 0.571 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.333 -3.016 1.209 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.427 -2.267 1.659 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.783 -3.691 2.617 1.00 0.00 H new ATOM 193 N ASP A 16 3.535 -5.699 1.765 1.00 0.00 N ATOM 194 CA ASP A 16 2.117 -5.978 1.606 1.00 0.00 C ATOM 195 C ASP A 16 1.491 -6.213 2.981 1.00 0.00 C ATOM 196 O ASP A 16 0.581 -5.491 3.384 1.00 0.00 O ATOM 197 CB ASP A 16 1.894 -7.234 0.762 1.00 0.00 C ATOM 198 CG ASP A 16 2.783 -7.348 -0.478 1.00 0.00 C ATOM 199 OD1 ASP A 16 3.568 -6.440 -0.786 1.00 0.00 O ATOM 200 OD2 ASP A 16 2.644 -8.440 -1.150 1.00 0.00 O ATOM 0 H ASP A 16 4.149 -6.265 1.179 1.00 0.00 H new ATOM 0 HA ASP A 16 1.659 -5.124 1.108 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.059 -8.109 1.390 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.851 -7.260 0.446 1.00 0.00 H new ATOM 205 N GLU A 17 2.002 -7.227 3.663 1.00 0.00 N ATOM 206 CA GLU A 17 1.503 -7.566 4.985 1.00 0.00 C ATOM 207 C GLU A 17 1.420 -6.313 5.859 1.00 0.00 C ATOM 208 O GLU A 17 0.376 -6.031 6.447 1.00 0.00 O ATOM 209 CB GLU A 17 2.378 -8.635 5.643 1.00 0.00 C ATOM 210 CG GLU A 17 2.020 -10.030 5.126 1.00 0.00 C ATOM 211 CD GLU A 17 0.572 -10.387 5.469 1.00 0.00 C ATOM 212 OE1 GLU A 17 0.014 -9.850 6.436 1.00 0.00 O ATOM 213 OE2 GLU A 17 0.025 -11.255 4.687 1.00 0.00 O ATOM 0 H GLU A 17 2.756 -7.825 3.325 1.00 0.00 H new ATOM 0 HA GLU A 17 0.500 -7.978 4.878 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.428 -8.426 5.440 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.250 -8.600 6.725 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.162 -10.069 4.046 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.693 -10.768 5.563 1.00 0.00 H new ATOM 219 N GLN A 18 2.532 -5.596 5.917 1.00 0.00 N ATOM 220 CA GLN A 18 2.597 -4.379 6.709 1.00 0.00 C ATOM 221 C GLN A 18 1.462 -3.430 6.319 1.00 0.00 C ATOM 222 O GLN A 18 0.538 -3.208 7.101 1.00 0.00 O ATOM 223 CB GLN A 18 3.958 -3.698 6.557 1.00 0.00 C ATOM 224 CG GLN A 18 4.876 -4.036 7.734 1.00 0.00 C ATOM 225 CD GLN A 18 6.101 -4.825 7.265 1.00 0.00 C ATOM 226 OE1 GLN A 18 6.707 -4.532 6.248 1.00 0.00 O ATOM 227 NE2 GLN A 18 6.431 -5.837 8.062 1.00 0.00 N ATOM 0 H GLN A 18 3.395 -5.834 5.429 1.00 0.00 H new ATOM 0 HA GLN A 18 2.476 -4.645 7.759 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.425 -4.015 5.625 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.823 -2.618 6.495 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.197 -3.117 8.225 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.326 -4.617 8.474 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.880 -6.028 8.899 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.235 -6.423 7.836 1.00 0.00 H new ATOM 234 N LEU A 19 1.569 -2.897 5.112 1.00 0.00 N ATOM 235 CA LEU A 19 0.563 -1.977 4.608 1.00 0.00 C ATOM 236 C LEU A 19 -0.829 -2.546 4.891 1.00 0.00 C ATOM 237 O LEU A 19 -1.749 -1.804 5.233 1.00 0.00 O ATOM 238 CB LEU A 19 0.812 -1.666 3.131 1.00 0.00 C ATOM 239 CG LEU A 19 -0.266 -0.839 2.428 1.00 0.00 C ATOM 240 CD1 LEU A 19 -0.523 0.473 3.172 1.00 0.00 C ATOM 241 CD2 LEU A 19 0.092 -0.605 0.959 1.00 0.00 C ATOM 0 H LEU A 19 2.337 -3.084 4.467 1.00 0.00 H new ATOM 0 HA LEU A 19 0.628 -1.020 5.126 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.761 -1.136 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.925 -2.609 2.596 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.197 -1.406 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.293 1.042 2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.856 0.256 4.187 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.397 1.057 3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.691 -0.015 0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.039 -0.069 0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.183 -1.564 0.450 1.00 0.00 H new ATOM 252 N ARG A 20 -0.940 -3.857 4.736 1.00 0.00 N ATOM 253 CA ARG A 20 -2.204 -4.534 4.971 1.00 0.00 C ATOM 254 C ARG A 20 -2.621 -4.389 6.436 1.00 0.00 C ATOM 255 O ARG A 20 -3.726 -3.936 6.728 1.00 0.00 O ATOM 256 CB ARG A 20 -2.107 -6.020 4.620 1.00 0.00 C ATOM 257 CG ARG A 20 -2.374 -6.251 3.132 1.00 0.00 C ATOM 258 CD ARG A 20 -3.180 -7.533 2.912 1.00 0.00 C ATOM 259 NE ARG A 20 -4.411 -7.233 2.147 1.00 0.00 N ATOM 260 CZ ARG A 20 -5.314 -8.162 1.769 1.00 0.00 C ATOM 261 NH1 ARG A 20 -5.132 -9.462 2.086 1.00 0.00 N ATOM 262 NH2 ARG A 20 -6.378 -7.781 1.087 1.00 0.00 N ATOM 0 H ARG A 20 -0.175 -4.469 4.451 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.953 -4.069 4.329 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.116 -6.394 4.878 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.825 -6.585 5.214 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.917 -5.401 2.720 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.428 -6.315 2.595 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.577 -8.264 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.439 -7.979 3.872 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.588 -6.262 1.889 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.308 -9.747 2.615 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.819 -10.158 1.797 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.508 -6.797 0.853 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.070 -8.471 0.794 1.00 0.00 H new ATOM 272 N ALA A 21 -1.713 -4.780 7.317 1.00 0.00 N ATOM 273 CA ALA A 21 -1.972 -4.699 8.745 1.00 0.00 C ATOM 274 C ALA A 21 -2.085 -3.230 9.156 1.00 0.00 C ATOM 275 O ALA A 21 -2.649 -2.916 10.203 1.00 0.00 O ATOM 276 CB ALA A 21 -0.868 -5.434 9.507 1.00 0.00 C ATOM 0 H ALA A 21 -0.797 -5.154 7.070 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.917 -5.184 8.991 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.062 -5.373 10.578 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.849 -6.480 9.201 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.095 -4.973 9.286 1.00 0.00 H new ATOM 282 N LEU A 22 -1.540 -2.368 8.309 1.00 0.00 N ATOM 283 CA LEU A 22 -1.574 -0.939 8.571 1.00 0.00 C ATOM 284 C LEU A 22 -2.970 -0.399 8.255 1.00 0.00 C ATOM 285 O LEU A 22 -3.384 0.621 8.804 1.00 0.00 O ATOM 286 CB LEU A 22 -0.452 -0.230 7.810 1.00 0.00 C ATOM 287 CG LEU A 22 0.931 -0.268 8.463 1.00 0.00 C ATOM 288 CD1 LEU A 22 1.994 0.316 7.531 1.00 0.00 C ATOM 289 CD2 LEU A 22 0.915 0.431 9.824 1.00 0.00 C ATOM 0 H LEU A 22 -1.073 -2.632 7.442 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.388 -0.740 9.626 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.376 -0.675 6.818 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.737 0.813 7.671 1.00 0.00 H new ATOM 0 HG LEU A 22 1.196 -1.310 8.640 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.968 0.277 8.020 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.027 -0.264 6.609 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.746 1.352 7.300 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.910 0.389 10.266 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.618 1.472 9.695 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.205 -0.070 10.482 1.00 0.00 H new ATOM 300 N VAL A 23 -3.656 -1.108 7.370 1.00 0.00 N ATOM 301 CA VAL A 23 -4.997 -0.711 6.975 1.00 0.00 C ATOM 302 C VAL A 23 -5.991 -1.140 8.055 1.00 0.00 C ATOM 303 O VAL A 23 -6.725 -0.312 8.593 1.00 0.00 O ATOM 304 CB VAL A 23 -5.327 -1.288 5.597 1.00 0.00 C ATOM 305 CG1 VAL A 23 -6.719 -0.847 5.136 1.00 0.00 C ATOM 306 CG2 VAL A 23 -4.262 -0.899 4.569 1.00 0.00 C ATOM 0 H VAL A 23 -3.309 -1.953 6.916 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.063 0.373 6.885 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.330 -2.375 5.682 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.928 -1.271 4.154 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.466 -1.196 5.849 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -6.755 0.241 5.077 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.521 -1.322 3.599 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.212 0.187 4.490 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.293 -1.284 4.886 1.00 0.00 H new ATOM 316 N ARG A 24 -5.983 -2.434 8.342 1.00 0.00 N ATOM 317 CA ARG A 24 -6.875 -2.983 9.350 1.00 0.00 C ATOM 318 C ARG A 24 -6.737 -2.205 10.661 1.00 0.00 C ATOM 319 O ARG A 24 -7.735 -1.889 11.306 1.00 0.00 O ATOM 320 CB ARG A 24 -6.572 -4.461 9.607 1.00 0.00 C ATOM 321 CG ARG A 24 -5.348 -4.620 10.511 1.00 0.00 C ATOM 322 CD ARG A 24 -4.997 -6.097 10.702 1.00 0.00 C ATOM 323 NE ARG A 24 -4.238 -6.278 11.960 1.00 0.00 N ATOM 324 CZ ARG A 24 -4.783 -6.190 13.192 1.00 0.00 C ATOM 325 NH1 ARG A 24 -6.098 -5.922 13.341 1.00 0.00 N ATOM 326 NH2 ARG A 24 -4.011 -6.369 14.247 1.00 0.00 N ATOM 0 H ARG A 24 -5.373 -3.118 7.894 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.895 -2.893 8.976 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.436 -4.938 10.071 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.397 -4.970 8.659 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.499 -4.094 10.075 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.545 -4.161 11.480 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.908 -6.695 10.728 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.407 -6.451 9.857 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.241 -6.482 11.892 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.687 -5.785 12.519 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.503 -5.857 14.275 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.019 -6.570 14.124 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.407 -6.306 15.185 1.00 0.00 H new ATOM 336 N GLN A 25 -5.493 -1.921 11.015 1.00 0.00 N ATOM 337 CA GLN A 25 -5.212 -1.186 12.236 1.00 0.00 C ATOM 338 C GLN A 25 -6.151 0.015 12.363 1.00 0.00 C ATOM 339 O GLN A 25 -7.012 0.044 13.240 1.00 0.00 O ATOM 340 CB GLN A 25 -3.747 -0.744 12.287 1.00 0.00 C ATOM 341 CG GLN A 25 -3.107 -1.117 13.625 1.00 0.00 C ATOM 342 CD GLN A 25 -1.954 -2.102 13.427 1.00 0.00 C ATOM 343 OE1 GLN A 25 -0.945 -1.800 12.812 1.00 0.00 O ATOM 344 NE2 GLN A 25 -2.160 -3.295 13.980 1.00 0.00 N ATOM 0 H GLN A 25 -4.668 -2.187 10.478 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.387 -1.850 13.083 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.194 -1.212 11.473 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.683 0.334 12.138 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.740 -0.218 14.120 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.858 -1.558 14.281 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.028 -3.482 14.482 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.450 -4.023 13.902 1.00 0.00 H new ATOM 351 N PHE A 26 -5.953 0.976 11.472 1.00 0.00 N ATOM 352 CA PHE A 26 -6.772 2.176 11.473 1.00 0.00 C ATOM 353 C PHE A 26 -7.684 2.218 10.244 1.00 0.00 C ATOM 354 O PHE A 26 -8.891 2.422 10.369 1.00 0.00 O ATOM 355 CB PHE A 26 -5.817 3.370 11.425 1.00 0.00 C ATOM 356 CG PHE A 26 -4.497 3.140 12.163 1.00 0.00 C ATOM 357 CD1 PHE A 26 -3.450 2.557 11.520 1.00 0.00 C ATOM 358 CD2 PHE A 26 -4.370 3.517 13.464 1.00 0.00 C ATOM 359 CE1 PHE A 26 -2.225 2.344 12.205 1.00 0.00 C ATOM 360 CE2 PHE A 26 -3.145 3.303 14.149 1.00 0.00 C ATOM 361 CZ PHE A 26 -2.098 2.721 13.506 1.00 0.00 C ATOM 0 H PHE A 26 -5.238 0.948 10.745 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.403 2.195 12.362 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.602 3.609 10.383 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.316 4.239 11.855 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.551 2.256 10.488 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.201 3.979 13.976 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.394 1.882 11.693 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.045 3.603 15.182 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.166 2.558 14.027 1.00 0.00 H new ATOM 370 N GLY A 27 -7.072 2.024 9.086 1.00 0.00 N ATOM 371 CA GLY A 27 -7.813 2.037 7.836 1.00 0.00 C ATOM 372 C GLY A 27 -6.985 2.670 6.716 1.00 0.00 C ATOM 373 O GLY A 27 -5.816 2.335 6.537 1.00 0.00 O ATOM 0 H GLY A 27 -6.071 1.857 8.986 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.086 1.018 7.560 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.742 2.592 7.965 1.00 0.00 H new ATOM 377 N GLN A 28 -7.625 3.574 5.989 1.00 0.00 N ATOM 378 CA GLN A 28 -6.964 4.257 4.891 1.00 0.00 C ATOM 379 C GLN A 28 -7.472 5.696 4.777 1.00 0.00 C ATOM 380 O GLN A 28 -7.775 6.166 3.681 1.00 0.00 O ATOM 381 CB GLN A 28 -7.162 3.501 3.576 1.00 0.00 C ATOM 382 CG GLN A 28 -8.428 2.642 3.622 1.00 0.00 C ATOM 383 CD GLN A 28 -9.683 3.516 3.617 1.00 0.00 C ATOM 384 OE1 GLN A 28 -10.069 4.099 4.616 1.00 0.00 O ATOM 385 NE2 GLN A 28 -10.298 3.574 2.439 1.00 0.00 N ATOM 0 H GLN A 28 -8.596 3.849 6.139 1.00 0.00 H new ATOM 0 HA GLN A 28 -5.894 4.285 5.099 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -7.229 4.210 2.751 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -6.296 2.868 3.382 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.446 1.968 2.765 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.417 2.020 4.517 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -9.922 3.061 1.642 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -11.146 4.131 2.333 1.00 0.00 H new ATOM 392 N GLN A 29 -7.550 6.355 5.924 1.00 0.00 N ATOM 393 CA GLN A 29 -8.016 7.730 5.967 1.00 0.00 C ATOM 394 C GLN A 29 -6.870 8.689 5.638 1.00 0.00 C ATOM 395 O GLN A 29 -7.033 9.603 4.830 1.00 0.00 O ATOM 396 CB GLN A 29 -8.632 8.058 7.328 1.00 0.00 C ATOM 397 CG GLN A 29 -9.996 7.383 7.489 1.00 0.00 C ATOM 398 CD GLN A 29 -11.001 7.930 6.475 1.00 0.00 C ATOM 399 OE1 GLN A 29 -11.328 9.106 6.457 1.00 0.00 O ATOM 400 NE2 GLN A 29 -11.474 7.015 5.634 1.00 0.00 N ATOM 0 H GLN A 29 -7.298 5.962 6.831 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.794 7.853 5.214 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.963 7.729 8.123 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.742 9.138 7.431 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.891 6.306 7.357 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.369 7.546 8.500 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.159 6.047 5.703 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.152 7.281 4.920 1.00 0.00 H new ATOM 407 N ASP A 30 -5.737 8.449 6.282 1.00 0.00 N ATOM 408 CA ASP A 30 -4.565 9.281 6.068 1.00 0.00 C ATOM 409 C ASP A 30 -3.369 8.391 5.722 1.00 0.00 C ATOM 410 O ASP A 30 -2.566 8.058 6.592 1.00 0.00 O ATOM 411 CB ASP A 30 -4.215 10.073 7.329 1.00 0.00 C ATOM 412 CG ASP A 30 -4.992 11.379 7.510 1.00 0.00 C ATOM 413 OD1 ASP A 30 -6.049 11.583 6.894 1.00 0.00 O ATOM 414 OD2 ASP A 30 -4.464 12.219 8.333 1.00 0.00 O ATOM 0 H ASP A 30 -5.606 7.691 6.952 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.787 9.974 5.256 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.392 9.439 8.198 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.149 10.301 7.312 1.00 0.00 H new ATOM 419 N TRP A 31 -3.291 8.029 4.450 1.00 0.00 N ATOM 420 CA TRP A 31 -2.207 7.184 3.978 1.00 0.00 C ATOM 421 C TRP A 31 -0.887 7.812 4.428 1.00 0.00 C ATOM 422 O TRP A 31 0.033 7.105 4.839 1.00 0.00 O ATOM 423 CB TRP A 31 -2.288 6.983 2.464 1.00 0.00 C ATOM 424 CG TRP A 31 -3.488 6.151 2.009 1.00 0.00 C ATOM 425 CD1 TRP A 31 -4.720 6.579 1.701 1.00 0.00 C ATOM 426 CD2 TRP A 31 -3.521 4.721 1.822 1.00 0.00 C ATOM 427 NE1 TRP A 31 -5.542 5.534 1.331 1.00 0.00 N ATOM 428 CE2 TRP A 31 -4.789 4.369 1.407 1.00 0.00 C ATOM 429 CE3 TRP A 31 -2.513 3.756 1.998 1.00 0.00 C ATOM 430 CZ2 TRP A 31 -5.167 3.048 1.132 1.00 0.00 C ATOM 431 CZ3 TRP A 31 -2.907 2.442 1.720 1.00 0.00 C ATOM 432 CH2 TRP A 31 -4.179 2.070 1.302 1.00 0.00 C ATOM 0 H TRP A 31 -3.960 8.305 3.732 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.281 6.185 4.408 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.331 7.959 1.980 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.373 6.499 2.123 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -5.031 7.613 1.738 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.521 5.604 1.053 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -1.514 4.009 2.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.166 2.798 0.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.170 1.662 1.839 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -4.405 1.032 1.109 1.00 0.00 H new ATOM 442 N LYS A 32 -0.835 9.133 4.338 1.00 0.00 N ATOM 443 CA LYS A 32 0.357 9.864 4.731 1.00 0.00 C ATOM 444 C LYS A 32 0.936 9.241 6.002 1.00 0.00 C ATOM 445 O LYS A 32 2.142 9.012 6.092 1.00 0.00 O ATOM 446 CB LYS A 32 0.052 11.358 4.862 1.00 0.00 C ATOM 447 CG LYS A 32 0.056 12.040 3.492 1.00 0.00 C ATOM 448 CD LYS A 32 1.352 12.823 3.274 1.00 0.00 C ATOM 449 CE LYS A 32 1.133 13.986 2.304 1.00 0.00 C ATOM 450 NZ LYS A 32 1.900 13.772 1.057 1.00 0.00 N ATOM 0 H LYS A 32 -1.600 9.716 3.998 1.00 0.00 H new ATOM 0 HA LYS A 32 1.123 9.786 3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.919 11.494 5.337 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.792 11.829 5.509 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.057 11.291 2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.798 12.713 3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.716 13.204 4.228 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.122 12.158 2.882 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.072 14.080 2.074 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.442 14.921 2.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.420 14.250 0.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.858 14.162 1.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.962 12.753 0.858 1.00 0.00 H new ATOM 459 N PHE A 33 0.051 8.985 6.953 1.00 0.00 N ATOM 460 CA PHE A 33 0.459 8.394 8.216 1.00 0.00 C ATOM 461 C PHE A 33 0.929 6.951 8.019 1.00 0.00 C ATOM 462 O PHE A 33 1.913 6.527 8.624 1.00 0.00 O ATOM 463 CB PHE A 33 -0.769 8.397 9.130 1.00 0.00 C ATOM 464 CG PHE A 33 -0.586 7.599 10.422 1.00 0.00 C ATOM 465 CD1 PHE A 33 0.554 7.738 11.151 1.00 0.00 C ATOM 466 CD2 PHE A 33 -1.562 6.749 10.841 1.00 0.00 C ATOM 467 CE1 PHE A 33 0.724 6.997 12.351 1.00 0.00 C ATOM 468 CE2 PHE A 33 -1.392 6.008 12.040 1.00 0.00 C ATOM 469 CZ PHE A 33 -0.252 6.148 12.770 1.00 0.00 C ATOM 0 H PHE A 33 -0.948 9.176 6.875 1.00 0.00 H new ATOM 0 HA PHE A 33 1.285 8.963 8.643 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.017 9.427 9.384 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.618 7.990 8.581 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.330 8.412 10.818 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.466 6.638 10.261 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.629 7.108 12.931 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.167 5.333 12.373 1.00 0.00 H new ATOM 0 HZ PHE A 33 -0.122 5.585 13.682 1.00 0.00 H new ATOM 478 N LEU A 34 0.203 6.236 7.171 1.00 0.00 N ATOM 479 CA LEU A 34 0.535 4.850 6.887 1.00 0.00 C ATOM 480 C LEU A 34 1.916 4.784 6.233 1.00 0.00 C ATOM 481 O LEU A 34 2.836 4.174 6.776 1.00 0.00 O ATOM 482 CB LEU A 34 -0.572 4.195 6.057 1.00 0.00 C ATOM 483 CG LEU A 34 -1.951 4.123 6.716 1.00 0.00 C ATOM 484 CD1 LEU A 34 -3.026 3.743 5.695 1.00 0.00 C ATOM 485 CD2 LEU A 34 -1.937 3.172 7.915 1.00 0.00 C ATOM 0 H LEU A 34 -0.613 6.590 6.672 1.00 0.00 H new ATOM 0 HA LEU A 34 0.593 4.274 7.811 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.668 4.742 5.119 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.259 3.182 5.805 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.202 5.114 7.095 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.997 3.698 6.188 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.056 4.491 4.902 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.792 2.769 5.266 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.929 3.139 8.365 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.656 2.172 7.583 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.216 3.526 8.652 1.00 0.00 H new ATOM 496 N ALA A 35 2.018 5.420 5.075 1.00 0.00 N ATOM 497 CA ALA A 35 3.271 5.441 4.340 1.00 0.00 C ATOM 498 C ALA A 35 4.417 5.751 5.305 1.00 0.00 C ATOM 499 O ALA A 35 5.540 5.284 5.112 1.00 0.00 O ATOM 500 CB ALA A 35 3.178 6.457 3.200 1.00 0.00 C ATOM 0 H ALA A 35 1.253 5.925 4.628 1.00 0.00 H new ATOM 0 HA ALA A 35 3.470 4.467 3.893 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.118 6.472 2.649 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.368 6.176 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 35 2.982 7.447 3.610 1.00 0.00 H new ATOM 506 N SER A 36 4.096 6.535 6.323 1.00 0.00 N ATOM 507 CA SER A 36 5.085 6.912 7.319 1.00 0.00 C ATOM 508 C SER A 36 5.890 5.684 7.748 1.00 0.00 C ATOM 509 O SER A 36 7.096 5.776 7.973 1.00 0.00 O ATOM 510 CB SER A 36 4.422 7.564 8.534 1.00 0.00 C ATOM 511 OG SER A 36 5.291 8.487 9.185 1.00 0.00 O ATOM 0 H SER A 36 3.165 6.920 6.480 1.00 0.00 H new ATOM 0 HA SER A 36 5.760 7.642 6.872 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.515 8.080 8.219 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.119 6.791 9.240 1.00 0.00 H new ATOM 0 HG SER A 36 4.831 8.883 9.954 1.00 0.00 H new ATOM 516 N HIS A 37 5.190 4.564 7.849 1.00 0.00 N ATOM 517 CA HIS A 37 5.825 3.319 8.248 1.00 0.00 C ATOM 518 C HIS A 37 6.949 2.978 7.267 1.00 0.00 C ATOM 519 O HIS A 37 8.006 2.497 7.672 1.00 0.00 O ATOM 520 CB HIS A 37 4.791 2.199 8.377 1.00 0.00 C ATOM 521 CG HIS A 37 4.464 1.824 9.803 1.00 0.00 C ATOM 522 ND1 HIS A 37 4.967 0.690 10.414 1.00 0.00 N ATOM 523 CD2 HIS A 37 3.681 2.447 10.730 1.00 0.00 C ATOM 524 CE1 HIS A 37 4.501 0.640 11.653 1.00 0.00 C ATOM 525 NE2 HIS A 37 3.705 1.730 11.847 1.00 0.00 N ATOM 0 H HIS A 37 4.190 4.492 7.662 1.00 0.00 H new ATOM 0 HA HIS A 37 6.274 3.436 9.234 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.874 2.506 7.874 1.00 0.00 H new ATOM 0 HB3 HIS A 37 5.161 1.316 7.856 1.00 0.00 H new ATOM 0 HD2 HIS A 37 3.135 3.367 10.581 1.00 0.00 H new ATOM 0 HE1 HIS A 37 4.714 -0.129 12.381 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.209 1.957 12.709 1.00 0.00 H new ATOM 532 N PHE A 38 6.682 3.243 5.997 1.00 0.00 N ATOM 533 CA PHE A 38 7.658 2.971 4.955 1.00 0.00 C ATOM 534 C PHE A 38 8.412 4.243 4.564 1.00 0.00 C ATOM 535 O PHE A 38 7.799 5.282 4.321 1.00 0.00 O ATOM 536 CB PHE A 38 6.883 2.457 3.740 1.00 0.00 C ATOM 537 CG PHE A 38 5.891 1.337 4.062 1.00 0.00 C ATOM 538 CD1 PHE A 38 6.318 0.048 4.129 1.00 0.00 C ATOM 539 CD2 PHE A 38 4.581 1.631 4.281 1.00 0.00 C ATOM 540 CE1 PHE A 38 5.398 -0.991 4.428 1.00 0.00 C ATOM 541 CE2 PHE A 38 3.660 0.593 4.580 1.00 0.00 C ATOM 542 CZ PHE A 38 4.089 -0.697 4.647 1.00 0.00 C ATOM 0 H PHE A 38 5.804 3.643 5.666 1.00 0.00 H new ATOM 0 HA PHE A 38 8.388 2.243 5.310 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.342 3.289 3.289 1.00 0.00 H new ATOM 0 HB3 PHE A 38 7.593 2.097 2.995 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.358 -0.186 3.955 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.241 2.655 4.227 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.738 -2.015 4.481 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.620 0.827 4.754 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.389 -1.487 4.874 1.00 0.00 H new ATOM 551 N PRO A 39 9.765 4.117 4.514 1.00 0.00 N ATOM 552 CA PRO A 39 10.609 5.244 4.155 1.00 0.00 C ATOM 553 C PRO A 39 10.544 5.523 2.653 1.00 0.00 C ATOM 554 O PRO A 39 9.782 6.380 2.209 1.00 0.00 O ATOM 555 CB PRO A 39 12.001 4.859 4.629 1.00 0.00 C ATOM 556 CG PRO A 39 11.976 3.350 4.811 1.00 0.00 C ATOM 557 CD PRO A 39 10.524 2.902 4.794 1.00 0.00 C ATOM 0 HA PRO A 39 10.287 6.175 4.621 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.757 5.152 3.900 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.248 5.361 5.564 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.536 2.860 4.014 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.450 3.071 5.752 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.353 2.143 4.031 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.233 2.465 5.749 1.00 0.00 H new ATOM 562 N ASN A 40 11.353 4.782 1.910 1.00 0.00 N ATOM 563 CA ASN A 40 11.397 4.938 0.466 1.00 0.00 C ATOM 564 C ASN A 40 9.977 5.151 -0.063 1.00 0.00 C ATOM 565 O ASN A 40 9.685 6.180 -0.668 1.00 0.00 O ATOM 566 CB ASN A 40 11.972 3.690 -0.206 1.00 0.00 C ATOM 567 CG ASN A 40 13.350 3.346 0.361 1.00 0.00 C ATOM 568 OD1 ASN A 40 14.196 4.202 0.567 1.00 0.00 O ATOM 569 ND2 ASN A 40 13.530 2.051 0.599 1.00 0.00 N ATOM 0 H ASN A 40 11.984 4.071 2.281 1.00 0.00 H new ATOM 0 HA ASN A 40 12.033 5.794 0.238 1.00 0.00 H new ATOM 0 HB2 ASN A 40 11.294 2.849 -0.059 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.048 3.854 -1.281 1.00 0.00 H new ATOM 0 HD21 ASN A 40 14.418 1.720 0.977 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.780 1.388 0.404 1.00 0.00 H new ATOM 575 N ARG A 41 9.134 4.160 0.185 1.00 0.00 N ATOM 576 CA ARG A 41 7.752 4.225 -0.258 1.00 0.00 C ATOM 577 C ARG A 41 7.116 5.546 0.177 1.00 0.00 C ATOM 578 O ARG A 41 7.776 6.385 0.788 1.00 0.00 O ATOM 579 CB ARG A 41 6.936 3.063 0.309 1.00 0.00 C ATOM 580 CG ARG A 41 7.495 1.718 -0.160 1.00 0.00 C ATOM 581 CD ARG A 41 7.200 1.489 -1.644 1.00 0.00 C ATOM 582 NE ARG A 41 8.048 0.395 -2.167 1.00 0.00 N ATOM 583 CZ ARG A 41 9.292 0.572 -2.661 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.844 1.803 -2.704 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.960 -0.477 -3.101 1.00 0.00 N ATOM 0 H ARG A 41 9.381 3.307 0.687 1.00 0.00 H new ATOM 0 HA ARG A 41 7.750 4.158 -1.346 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.946 3.105 1.398 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.896 3.158 -0.004 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.571 1.689 0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.057 0.913 0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.147 1.241 -1.780 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.386 2.404 -2.206 1.00 0.00 H new ATOM 0 HE ARG A 41 7.669 -0.552 -2.153 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.321 2.609 -2.362 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.784 1.927 -3.079 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.536 -1.404 -3.065 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.901 -0.361 -3.477 1.00 0.00 H new ATOM 595 N THR A 42 5.842 5.691 -0.156 1.00 0.00 N ATOM 596 CA THR A 42 5.110 6.897 0.194 1.00 0.00 C ATOM 597 C THR A 42 3.607 6.612 0.245 1.00 0.00 C ATOM 598 O THR A 42 3.189 5.455 0.221 1.00 0.00 O ATOM 599 CB THR A 42 5.486 7.987 -0.812 1.00 0.00 C ATOM 600 OG1 THR A 42 5.022 9.191 -0.208 1.00 0.00 O ATOM 601 CG2 THR A 42 4.686 7.888 -2.111 1.00 0.00 C ATOM 0 H THR A 42 5.298 4.994 -0.664 1.00 0.00 H new ATOM 0 HA THR A 42 5.378 7.247 1.191 1.00 0.00 H new ATOM 0 HB THR A 42 6.550 7.921 -1.037 1.00 0.00 H new ATOM 0 HG1 THR A 42 5.226 9.950 -0.793 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.993 8.685 -2.789 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.871 6.922 -2.580 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.623 7.987 -1.892 1.00 0.00 H new ATOM 609 N ASP A 43 2.836 7.687 0.316 1.00 0.00 N ATOM 610 CA ASP A 43 1.389 7.567 0.370 1.00 0.00 C ATOM 611 C ASP A 43 0.867 7.093 -0.989 1.00 0.00 C ATOM 612 O ASP A 43 0.133 6.110 -1.068 1.00 0.00 O ATOM 613 CB ASP A 43 0.736 8.914 0.683 1.00 0.00 C ATOM 614 CG ASP A 43 1.192 10.076 -0.203 1.00 0.00 C ATOM 615 OD1 ASP A 43 2.307 10.595 -0.051 1.00 0.00 O ATOM 616 OD2 ASP A 43 0.336 10.451 -1.092 1.00 0.00 O ATOM 0 H ASP A 43 3.186 8.645 0.337 1.00 0.00 H new ATOM 0 HA ASP A 43 1.140 6.854 1.156 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.345 8.807 0.589 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.942 9.167 1.723 1.00 0.00 H new ATOM 621 N GLN A 44 1.269 7.816 -2.025 1.00 0.00 N ATOM 622 CA GLN A 44 0.852 7.482 -3.376 1.00 0.00 C ATOM 623 C GLN A 44 1.150 6.012 -3.675 1.00 0.00 C ATOM 624 O GLN A 44 0.262 5.267 -4.085 1.00 0.00 O ATOM 625 CB GLN A 44 1.527 8.398 -4.399 1.00 0.00 C ATOM 626 CG GLN A 44 0.533 8.848 -5.471 1.00 0.00 C ATOM 627 CD GLN A 44 0.460 7.832 -6.613 1.00 0.00 C ATOM 628 OE1 GLN A 44 0.912 6.704 -6.504 1.00 0.00 O ATOM 629 NE2 GLN A 44 -0.134 8.293 -7.710 1.00 0.00 N ATOM 0 H GLN A 44 1.879 8.631 -1.956 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.224 7.637 -3.453 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.942 9.270 -3.894 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.360 7.874 -4.867 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.455 8.973 -5.027 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.831 9.820 -5.863 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.490 9.248 -7.734 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.233 7.691 -8.527 1.00 0.00 H new ATOM 636 N GLN A 45 2.403 5.639 -3.459 1.00 0.00 N ATOM 637 CA GLN A 45 2.829 4.271 -3.701 1.00 0.00 C ATOM 638 C GLN A 45 1.903 3.291 -2.977 1.00 0.00 C ATOM 639 O GLN A 45 1.374 2.364 -3.589 1.00 0.00 O ATOM 640 CB GLN A 45 4.284 4.066 -3.276 1.00 0.00 C ATOM 641 CG GLN A 45 5.226 4.940 -4.107 1.00 0.00 C ATOM 642 CD GLN A 45 5.851 4.139 -5.250 1.00 0.00 C ATOM 643 OE1 GLN A 45 6.716 3.301 -5.054 1.00 0.00 O ATOM 644 NE2 GLN A 45 5.367 4.441 -6.451 1.00 0.00 N ATOM 0 H GLN A 45 3.137 6.260 -3.119 1.00 0.00 H new ATOM 0 HA GLN A 45 2.767 4.076 -4.772 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.395 4.308 -2.219 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.557 3.017 -3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.677 5.790 -4.512 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.012 5.343 -3.468 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.643 5.153 -6.545 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.720 3.960 -7.279 1.00 0.00 H new ATOM 651 N CYS A 46 1.735 3.530 -1.685 1.00 0.00 N ATOM 652 CA CYS A 46 0.882 2.681 -0.871 1.00 0.00 C ATOM 653 C CYS A 46 -0.529 2.711 -1.461 1.00 0.00 C ATOM 654 O CYS A 46 -1.005 1.709 -1.995 1.00 0.00 O ATOM 655 CB CYS A 46 0.895 3.107 0.598 1.00 0.00 C ATOM 656 SG CYS A 46 2.416 2.496 1.414 1.00 0.00 S ATOM 0 H CYS A 46 2.175 4.300 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 46 1.261 1.659 -0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.845 4.193 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.016 2.713 1.107 1.00 0.00 H new ATOM 0 HG CYS A 46 3.014 1.644 0.635 1.00 0.00 H new ATOM 661 N GLN A 47 -1.160 3.870 -1.346 1.00 0.00 N ATOM 662 CA GLN A 47 -2.508 4.043 -1.861 1.00 0.00 C ATOM 663 C GLN A 47 -2.634 3.398 -3.243 1.00 0.00 C ATOM 664 O GLN A 47 -3.662 2.803 -3.562 1.00 0.00 O ATOM 665 CB GLN A 47 -2.889 5.524 -1.909 1.00 0.00 C ATOM 666 CG GLN A 47 -4.369 5.698 -2.261 1.00 0.00 C ATOM 667 CD GLN A 47 -5.055 6.655 -1.284 1.00 0.00 C ATOM 668 OE1 GLN A 47 -4.432 7.497 -0.659 1.00 0.00 O ATOM 669 NE2 GLN A 47 -6.370 6.480 -1.189 1.00 0.00 N ATOM 0 H GLN A 47 -0.763 4.699 -0.904 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.203 3.545 -1.185 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.684 5.988 -0.944 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.273 6.038 -2.647 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.462 6.081 -3.277 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.868 4.729 -2.238 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -6.829 5.756 -1.741 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.919 7.070 -0.564 1.00 0.00 H new ATOM 676 N TYR A 48 -1.575 3.540 -4.026 1.00 0.00 N ATOM 677 CA TYR A 48 -1.555 2.979 -5.367 1.00 0.00 C ATOM 678 C TYR A 48 -1.424 1.456 -5.321 1.00 0.00 C ATOM 679 O TYR A 48 -2.365 0.738 -5.655 1.00 0.00 O ATOM 680 CB TYR A 48 -0.319 3.566 -6.051 1.00 0.00 C ATOM 681 CG TYR A 48 -0.067 3.018 -7.457 1.00 0.00 C ATOM 682 CD1 TYR A 48 0.659 1.856 -7.625 1.00 0.00 C ATOM 683 CD2 TYR A 48 -0.565 3.686 -8.557 1.00 0.00 C ATOM 684 CE1 TYR A 48 0.896 1.340 -8.948 1.00 0.00 C ATOM 685 CE2 TYR A 48 -0.328 3.170 -9.880 1.00 0.00 C ATOM 686 CZ TYR A 48 0.392 2.022 -10.011 1.00 0.00 C ATOM 687 OH TYR A 48 0.615 1.536 -11.261 1.00 0.00 O ATOM 0 H TYR A 48 -0.725 4.035 -3.758 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.478 3.216 -5.897 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -0.428 4.649 -6.108 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.556 3.366 -5.432 1.00 0.00 H new ATOM 0 HD1 TYR A 48 1.049 1.334 -6.764 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.132 4.596 -8.426 1.00 0.00 H new ATOM 0 HE1 TYR A 48 1.462 0.431 -9.093 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.713 3.682 -10.749 1.00 0.00 H new ATOM 0 HH TYR A 48 0.195 2.126 -11.921 1.00 0.00 H new ATOM 696 N ARG A 49 -0.249 1.008 -4.906 1.00 0.00 N ATOM 697 CA ARG A 49 0.018 -0.418 -4.812 1.00 0.00 C ATOM 698 C ARG A 49 -1.167 -1.139 -4.167 1.00 0.00 C ATOM 699 O ARG A 49 -1.406 -2.314 -4.439 1.00 0.00 O ATOM 700 CB ARG A 49 1.280 -0.690 -3.990 1.00 0.00 C ATOM 701 CG ARG A 49 1.480 -2.191 -3.772 1.00 0.00 C ATOM 702 CD ARG A 49 2.025 -2.861 -5.034 1.00 0.00 C ATOM 703 NE ARG A 49 1.958 -4.333 -4.894 1.00 0.00 N ATOM 704 CZ ARG A 49 2.753 -5.194 -5.565 1.00 0.00 C ATOM 705 NH1 ARG A 49 3.683 -4.736 -6.430 1.00 0.00 N ATOM 706 NH2 ARG A 49 2.606 -6.490 -5.363 1.00 0.00 N ATOM 0 H ARG A 49 0.530 1.607 -4.631 1.00 0.00 H new ATOM 0 HA ARG A 49 0.169 -0.794 -5.824 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.148 -0.274 -4.502 1.00 0.00 H new ATOM 0 HB3 ARG A 49 1.206 -0.186 -3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.170 -2.353 -2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 49 0.532 -2.651 -3.492 1.00 0.00 H new ATOM 0 HD2 ARG A 49 1.448 -2.543 -5.903 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.056 -2.550 -5.205 1.00 0.00 H new ATOM 0 HE ARG A 49 1.268 -4.721 -4.251 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.789 -3.733 -6.581 1.00 0.00 H new ATOM 0 HH12 ARG A 49 4.279 -5.393 -6.933 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.900 -6.827 -4.708 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.198 -7.154 -5.862 1.00 0.00 H new ATOM 716 N TRP A 50 -1.878 -0.404 -3.324 1.00 0.00 N ATOM 717 CA TRP A 50 -3.032 -0.958 -2.638 1.00 0.00 C ATOM 718 C TRP A 50 -4.206 -0.967 -3.619 1.00 0.00 C ATOM 719 O TRP A 50 -4.741 -2.025 -3.942 1.00 0.00 O ATOM 720 CB TRP A 50 -3.332 -0.182 -1.353 1.00 0.00 C ATOM 721 CG TRP A 50 -4.725 -0.445 -0.778 1.00 0.00 C ATOM 722 CD1 TRP A 50 -5.898 0.050 -1.195 1.00 0.00 C ATOM 723 CD2 TRP A 50 -5.044 -1.293 0.346 1.00 0.00 C ATOM 724 NE1 TRP A 50 -6.946 -0.415 -0.427 1.00 0.00 N ATOM 725 CE2 TRP A 50 -6.409 -1.257 0.540 1.00 0.00 C ATOM 726 CE3 TRP A 50 -4.206 -2.065 1.171 1.00 0.00 C ATOM 727 CZ2 TRP A 50 -7.058 -1.972 1.554 1.00 0.00 C ATOM 728 CZ3 TRP A 50 -4.871 -2.774 2.179 1.00 0.00 C ATOM 729 CH2 TRP A 50 -6.245 -2.749 2.388 1.00 0.00 C ATOM 0 H TRP A 50 -1.677 0.571 -3.101 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.836 -1.982 -2.320 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -2.585 -0.440 -0.602 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -3.228 0.885 -1.552 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -6.009 0.728 -2.028 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -7.932 -0.184 -0.547 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -3.135 -2.108 1.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -8.129 -1.927 1.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.274 -3.384 2.841 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -6.683 -3.326 3.189 1.00 0.00 H new ATOM 739 N LEU A 51 -4.573 0.226 -4.063 1.00 0.00 N ATOM 740 CA LEU A 51 -5.674 0.370 -5.002 1.00 0.00 C ATOM 741 C LEU A 51 -5.319 -0.341 -6.310 1.00 0.00 C ATOM 742 O LEU A 51 -6.161 -0.468 -7.198 1.00 0.00 O ATOM 743 CB LEU A 51 -6.036 1.845 -5.180 1.00 0.00 C ATOM 744 CG LEU A 51 -6.930 2.452 -4.099 1.00 0.00 C ATOM 745 CD1 LEU A 51 -7.133 3.951 -4.332 1.00 0.00 C ATOM 746 CD2 LEU A 51 -8.261 1.702 -4.002 1.00 0.00 C ATOM 0 H LEU A 51 -4.128 1.102 -3.790 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.573 -0.109 -4.613 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.112 2.422 -5.226 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.533 1.963 -6.143 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.427 2.341 -3.139 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.773 4.358 -3.549 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.168 4.457 -4.311 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.604 4.108 -5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.878 2.154 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.781 1.759 -4.958 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.073 0.658 -3.753 1.00 0.00 H new ATOM 757 N ARG A 52 -4.073 -0.784 -6.386 1.00 0.00 N ATOM 758 CA ARG A 52 -3.598 -1.478 -7.571 1.00 0.00 C ATOM 759 C ARG A 52 -3.498 -2.981 -7.302 1.00 0.00 C ATOM 760 O ARG A 52 -3.946 -3.791 -8.112 1.00 0.00 O ATOM 761 CB ARG A 52 -2.227 -0.952 -8.004 1.00 0.00 C ATOM 762 CG ARG A 52 -2.340 0.458 -8.586 1.00 0.00 C ATOM 763 CD ARG A 52 -3.396 0.513 -9.691 1.00 0.00 C ATOM 764 NE ARG A 52 -3.238 -0.644 -10.600 1.00 0.00 N ATOM 765 CZ ARG A 52 -4.195 -1.075 -11.449 1.00 0.00 C ATOM 766 NH1 ARG A 52 -5.388 -0.448 -11.513 1.00 0.00 N ATOM 767 NH2 ARG A 52 -3.945 -2.120 -12.217 1.00 0.00 N ATOM 0 H ARG A 52 -3.378 -0.676 -5.647 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.315 -1.296 -8.372 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.550 -0.943 -7.150 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.794 -1.622 -8.747 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.599 1.162 -7.795 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.375 0.769 -8.985 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.394 0.508 -9.252 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.299 1.443 -10.252 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.351 -1.147 -10.584 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.573 0.359 -10.917 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.105 -0.781 -12.158 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.040 -2.588 -12.163 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.657 -2.459 -12.864 1.00 0.00 H new ATOM 777 N VAL A 53 -2.909 -3.308 -6.162 1.00 0.00 N ATOM 778 CA VAL A 53 -2.744 -4.699 -5.776 1.00 0.00 C ATOM 779 C VAL A 53 -3.683 -5.014 -4.610 1.00 0.00 C ATOM 780 O VAL A 53 -4.567 -5.862 -4.730 1.00 0.00 O ATOM 781 CB VAL A 53 -1.276 -4.984 -5.455 1.00 0.00 C ATOM 782 CG1 VAL A 53 -1.067 -6.460 -5.109 1.00 0.00 C ATOM 783 CG2 VAL A 53 -0.370 -4.558 -6.612 1.00 0.00 C ATOM 0 H VAL A 53 -2.540 -2.633 -5.492 1.00 0.00 H new ATOM 0 HA VAL A 53 -3.015 -5.359 -6.600 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.003 -4.393 -4.580 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -0.015 -6.636 -4.885 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.671 -6.719 -4.240 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.366 -7.078 -5.956 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.668 -4.771 -6.359 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.645 -5.109 -7.511 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.487 -3.489 -6.792 1.00 0.00 H new ATOM 793 N LEU A 54 -3.461 -4.314 -3.507 1.00 0.00 N ATOM 794 CA LEU A 54 -4.276 -4.509 -2.320 1.00 0.00 C ATOM 795 C LEU A 54 -5.651 -3.877 -2.542 1.00 0.00 C ATOM 796 O LEU A 54 -5.998 -2.891 -1.893 1.00 0.00 O ATOM 797 CB LEU A 54 -3.550 -3.981 -1.080 1.00 0.00 C ATOM 798 CG LEU A 54 -2.030 -4.153 -1.069 1.00 0.00 C ATOM 799 CD1 LEU A 54 -1.429 -3.636 0.240 1.00 0.00 C ATOM 800 CD2 LEU A 54 -1.639 -5.606 -1.344 1.00 0.00 C ATOM 0 H LEU A 54 -2.728 -3.611 -3.410 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.438 -5.572 -2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.776 -2.920 -0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.959 -4.483 -0.203 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.613 -3.550 -1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.347 -3.770 0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -1.662 -2.577 0.354 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.849 -4.192 1.078 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.553 -5.699 -1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.068 -6.250 -0.576 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.017 -5.906 -2.322 1.00 0.00 H new ATOM 811 N SER A 55 -6.398 -4.471 -3.459 1.00 0.00 N ATOM 812 CA SER A 55 -7.729 -3.980 -3.775 1.00 0.00 C ATOM 813 C SER A 55 -8.717 -5.146 -3.838 1.00 0.00 C ATOM 814 O SER A 55 -8.678 -5.948 -4.770 1.00 0.00 O ATOM 815 CB SER A 55 -7.732 -3.209 -5.097 1.00 0.00 C ATOM 816 OG SER A 55 -9.003 -2.626 -5.373 1.00 0.00 O ATOM 0 H SER A 55 -6.107 -5.289 -3.995 1.00 0.00 H new ATOM 0 HA SER A 55 -8.037 -3.295 -2.985 1.00 0.00 H new ATOM 0 HB2 SER A 55 -6.974 -2.426 -5.062 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.458 -3.882 -5.910 1.00 0.00 H new ATOM 0 HG SER A 55 -8.963 -2.142 -6.224 1.00 0.00 H new ATOM 821 N GLY A 56 -9.579 -5.204 -2.834 1.00 0.00 N ATOM 822 CA GLY A 56 -10.576 -6.259 -2.763 1.00 0.00 C ATOM 823 C GLY A 56 -11.946 -5.750 -3.213 1.00 0.00 C ATOM 824 O GLY A 56 -12.036 -4.878 -4.076 1.00 0.00 O ATOM 0 H GLY A 56 -9.608 -4.537 -2.063 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -10.271 -7.096 -3.391 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -10.641 -6.635 -1.742 1.00 0.00 H new ATOM 828 N PRO A 57 -13.008 -6.331 -2.593 1.00 0.00 N ATOM 829 CA PRO A 57 -14.370 -5.945 -2.921 1.00 0.00 C ATOM 830 C PRO A 57 -14.715 -4.584 -2.313 1.00 0.00 C ATOM 831 O PRO A 57 -15.503 -4.502 -1.372 1.00 0.00 O ATOM 832 CB PRO A 57 -15.238 -7.073 -2.385 1.00 0.00 C ATOM 833 CG PRO A 57 -14.380 -7.814 -1.374 1.00 0.00 C ATOM 834 CD PRO A 57 -12.940 -7.366 -1.566 1.00 0.00 C ATOM 0 HA PRO A 57 -14.525 -5.816 -3.992 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -16.142 -6.682 -1.918 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -15.556 -7.737 -3.189 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -14.714 -7.599 -0.359 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -14.467 -8.891 -1.517 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -12.519 -6.977 -0.639 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -12.306 -8.195 -1.880 1.00 0.00 H new ATOM 839 N SER A 58 -14.110 -3.549 -2.877 1.00 0.00 N ATOM 840 CA SER A 58 -14.344 -2.196 -2.403 1.00 0.00 C ATOM 841 C SER A 58 -15.219 -1.436 -3.400 1.00 0.00 C ATOM 842 O SER A 58 -16.269 -0.909 -3.035 1.00 0.00 O ATOM 843 CB SER A 58 -13.024 -1.454 -2.182 1.00 0.00 C ATOM 844 OG SER A 58 -12.893 -0.983 -0.843 1.00 0.00 O ATOM 0 H SER A 58 -13.458 -3.620 -3.658 1.00 0.00 H new ATOM 0 HA SER A 58 -14.862 -2.254 -1.446 1.00 0.00 H new ATOM 0 HB2 SER A 58 -12.192 -2.118 -2.416 1.00 0.00 H new ATOM 0 HB3 SER A 58 -12.962 -0.611 -2.870 1.00 0.00 H new ATOM 0 HG SER A 58 -12.037 -0.517 -0.743 1.00 0.00 H new ATOM 849 N SER A 59 -14.755 -1.403 -4.641 1.00 0.00 N ATOM 850 CA SER A 59 -15.483 -0.716 -5.694 1.00 0.00 C ATOM 851 C SER A 59 -16.788 -1.456 -5.996 1.00 0.00 C ATOM 852 O SER A 59 -16.783 -2.664 -6.223 1.00 0.00 O ATOM 853 CB SER A 59 -14.635 -0.595 -6.962 1.00 0.00 C ATOM 854 OG SER A 59 -13.711 0.487 -6.886 1.00 0.00 O ATOM 0 H SER A 59 -13.884 -1.841 -4.941 1.00 0.00 H new ATOM 0 HA SER A 59 -15.715 0.291 -5.348 1.00 0.00 H new ATOM 0 HB2 SER A 59 -14.091 -1.525 -7.124 1.00 0.00 H new ATOM 0 HB3 SER A 59 -15.288 -0.454 -7.823 1.00 0.00 H new ATOM 0 HG SER A 59 -13.188 0.529 -7.714 1.00 0.00 H new ATOM 859 N GLY A 60 -17.875 -0.698 -5.989 1.00 0.00 N ATOM 860 CA GLY A 60 -19.185 -1.267 -6.260 1.00 0.00 C ATOM 861 C GLY A 60 -19.247 -1.854 -7.672 1.00 0.00 C ATOM 862 O GLY A 60 -19.985 -1.359 -8.523 1.00 0.00 O ATOM 0 H GLY A 60 -17.876 0.304 -5.800 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -19.406 -2.045 -5.529 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -19.950 -0.498 -6.148 1.00 0.00 H new TER 866 GLY A 60