USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 473 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 55 GLN : amide:sc= 0.00383 X(o=0.37,f=0.52) USER MOD Set 1.2: A 61 SER OG : rot 79:sc= 0.368 USER MOD Single : A 1 GLY N :NH3+ -148:sc= 0.0522 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.779 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.492 F(o=-1,f=-0.49) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 58 ASN : amide:sc= -0.542 K(o=-0.54,f=-5.1!) USER MOD Single : A 59 GLN : amide:sc= -0.442 K(o=-0.44,f=-3.4!) USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= -0.475 USER MOD Single : A 68 SER OG : rot 75:sc= -0.483 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.350 -21.601 -21.714 1.00 0.00 N ATOM 2 CA GLY A 1 -5.702 -20.485 -21.049 1.00 0.00 C ATOM 3 C GLY A 1 -6.657 -19.340 -20.774 1.00 0.00 C ATOM 4 O GLY A 1 -7.874 -19.523 -20.780 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.901 -22.491 -21.417 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.358 -21.620 -21.458 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.256 -21.493 -22.744 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.270 -20.828 -20.109 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.878 -20.127 -21.666 1.00 0.00 H new ATOM 8 N SER A 2 -6.105 -18.156 -20.531 1.00 0.00 N ATOM 9 CA SER A 2 -6.915 -16.978 -20.247 1.00 0.00 C ATOM 10 C SER A 2 -6.469 -15.793 -21.098 1.00 0.00 C ATOM 11 O SER A 2 -5.403 -15.823 -21.714 1.00 0.00 O ATOM 12 CB SER A 2 -6.826 -16.617 -18.763 1.00 0.00 C ATOM 13 OG SER A 2 -7.857 -15.716 -18.394 1.00 0.00 O ATOM 0 H SER A 2 -5.099 -17.987 -20.525 1.00 0.00 H new ATOM 0 HA SER A 2 -7.950 -17.212 -20.495 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.897 -17.522 -18.160 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.855 -16.169 -18.552 1.00 0.00 H new ATOM 0 HG SER A 2 -7.779 -15.502 -17.441 1.00 0.00 H new ATOM 19 N SER A 3 -7.292 -14.750 -21.127 1.00 0.00 N ATOM 20 CA SER A 3 -6.985 -13.555 -21.905 1.00 0.00 C ATOM 21 C SER A 3 -6.437 -12.449 -21.008 1.00 0.00 C ATOM 22 O SER A 3 -5.511 -11.731 -21.384 1.00 0.00 O ATOM 23 CB SER A 3 -8.235 -13.062 -22.637 1.00 0.00 C ATOM 24 OG SER A 3 -8.578 -13.932 -23.702 1.00 0.00 O ATOM 0 H SER A 3 -8.177 -14.708 -20.621 1.00 0.00 H new ATOM 0 HA SER A 3 -6.222 -13.815 -22.639 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.067 -12.994 -21.937 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.061 -12.058 -23.025 1.00 0.00 H new ATOM 0 HG SER A 3 -9.381 -13.596 -24.153 1.00 0.00 H new ATOM 30 N GLY A 4 -7.019 -12.317 -19.820 1.00 0.00 N ATOM 31 CA GLY A 4 -6.577 -11.296 -18.887 1.00 0.00 C ATOM 32 C GLY A 4 -7.732 -10.639 -18.157 1.00 0.00 C ATOM 33 O GLY A 4 -7.694 -10.481 -16.937 1.00 0.00 O ATOM 0 H GLY A 4 -7.788 -12.898 -19.487 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.898 -11.742 -18.160 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.012 -10.535 -19.426 1.00 0.00 H new ATOM 37 N SER A 5 -8.761 -10.255 -18.905 1.00 0.00 N ATOM 38 CA SER A 5 -9.930 -9.606 -18.322 1.00 0.00 C ATOM 39 C SER A 5 -9.512 -8.532 -17.322 1.00 0.00 C ATOM 40 O SER A 5 -10.134 -8.371 -16.272 1.00 0.00 O ATOM 41 CB SER A 5 -10.823 -10.640 -17.634 1.00 0.00 C ATOM 42 OG SER A 5 -10.056 -11.715 -17.120 1.00 0.00 O ATOM 0 H SER A 5 -8.809 -10.382 -19.916 1.00 0.00 H new ATOM 0 HA SER A 5 -10.491 -9.130 -19.127 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.377 -10.165 -16.825 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.558 -11.020 -18.344 1.00 0.00 H new ATOM 0 HG SER A 5 -10.650 -12.361 -16.684 1.00 0.00 H new ATOM 48 N SER A 6 -8.455 -7.800 -17.657 1.00 0.00 N ATOM 49 CA SER A 6 -7.951 -6.743 -16.787 1.00 0.00 C ATOM 50 C SER A 6 -8.894 -5.544 -16.786 1.00 0.00 C ATOM 51 O SER A 6 -8.626 -4.528 -17.427 1.00 0.00 O ATOM 52 CB SER A 6 -6.554 -6.307 -17.236 1.00 0.00 C ATOM 53 OG SER A 6 -5.834 -5.722 -16.165 1.00 0.00 O ATOM 0 H SER A 6 -7.931 -7.919 -18.524 1.00 0.00 H new ATOM 0 HA SER A 6 -7.893 -7.138 -15.773 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.006 -7.168 -17.619 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.638 -5.593 -18.055 1.00 0.00 H new ATOM 0 HG SER A 6 -4.945 -5.453 -16.477 1.00 0.00 H new ATOM 59 N GLY A 7 -10.001 -5.670 -16.061 1.00 0.00 N ATOM 60 CA GLY A 7 -10.969 -4.591 -15.989 1.00 0.00 C ATOM 61 C GLY A 7 -10.650 -3.599 -14.889 1.00 0.00 C ATOM 62 O GLY A 7 -10.315 -3.989 -13.771 1.00 0.00 O ATOM 0 H GLY A 7 -10.245 -6.501 -15.522 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.000 -4.070 -16.946 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.962 -5.008 -15.821 1.00 0.00 H new ATOM 66 N GLU A 8 -10.752 -2.312 -15.207 1.00 0.00 N ATOM 67 CA GLU A 8 -10.469 -1.261 -14.236 1.00 0.00 C ATOM 68 C GLU A 8 -11.616 -1.117 -13.240 1.00 0.00 C ATOM 69 O GLU A 8 -12.323 -0.109 -13.234 1.00 0.00 O ATOM 70 CB GLU A 8 -10.227 0.071 -14.948 1.00 0.00 C ATOM 71 CG GLU A 8 -9.248 -0.028 -16.107 1.00 0.00 C ATOM 72 CD GLU A 8 -9.895 -0.555 -17.373 1.00 0.00 C ATOM 73 OE1 GLU A 8 -10.871 0.067 -17.843 1.00 0.00 O ATOM 74 OE2 GLU A 8 -9.425 -1.588 -17.894 1.00 0.00 O ATOM 0 H GLU A 8 -11.028 -1.972 -16.128 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.569 -1.541 -13.689 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.178 0.454 -15.318 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.851 0.796 -14.226 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.822 0.956 -16.303 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.423 -0.682 -15.826 1.00 0.00 H new ATOM 81 N ILE A 9 -11.795 -2.132 -12.401 1.00 0.00 N ATOM 82 CA ILE A 9 -12.856 -2.118 -11.402 1.00 0.00 C ATOM 83 C ILE A 9 -12.616 -1.030 -10.361 1.00 0.00 C ATOM 84 O ILE A 9 -11.531 -0.934 -9.788 1.00 0.00 O ATOM 85 CB ILE A 9 -12.975 -3.478 -10.689 1.00 0.00 C ATOM 86 CG1 ILE A 9 -12.803 -4.621 -11.691 1.00 0.00 C ATOM 87 CG2 ILE A 9 -14.316 -3.587 -9.978 1.00 0.00 C ATOM 88 CD1 ILE A 9 -13.213 -5.970 -11.145 1.00 0.00 C ATOM 0 H ILE A 9 -11.219 -2.974 -12.393 1.00 0.00 H new ATOM 0 HA ILE A 9 -13.786 -1.912 -11.932 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.183 -3.552 -9.944 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -13.393 -4.404 -12.582 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.759 -4.666 -12.003 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -14.386 -4.553 -9.479 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -14.402 -2.790 -9.239 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -15.122 -3.496 -10.706 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -13.064 -6.732 -11.910 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -12.606 -6.209 -10.272 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -14.265 -5.943 -10.860 1.00 0.00 H new ATOM 100 N GLU A 10 -13.637 -0.213 -10.120 1.00 0.00 N ATOM 101 CA GLU A 10 -13.536 0.868 -9.146 1.00 0.00 C ATOM 102 C GLU A 10 -14.444 0.606 -7.947 1.00 0.00 C ATOM 103 O GLU A 10 -14.482 1.392 -7.000 1.00 0.00 O ATOM 104 CB GLU A 10 -13.902 2.204 -9.795 1.00 0.00 C ATOM 105 CG GLU A 10 -13.152 2.479 -11.087 1.00 0.00 C ATOM 106 CD GLU A 10 -13.554 3.794 -11.727 1.00 0.00 C ATOM 107 OE1 GLU A 10 -14.731 4.187 -11.585 1.00 0.00 O ATOM 108 OE2 GLU A 10 -12.692 4.430 -12.369 1.00 0.00 O ATOM 0 H GLU A 10 -14.542 -0.279 -10.585 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.505 0.913 -8.796 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.973 2.219 -9.996 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.699 3.009 -9.089 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.081 2.490 -10.886 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.336 1.666 -11.790 1.00 0.00 H new ATOM 115 N LYS A 11 -15.174 -0.503 -7.997 1.00 0.00 N ATOM 116 CA LYS A 11 -16.082 -0.870 -6.916 1.00 0.00 C ATOM 117 C LYS A 11 -15.341 -1.624 -5.816 1.00 0.00 C ATOM 118 O LYS A 11 -14.727 -2.660 -6.066 1.00 0.00 O ATOM 119 CB LYS A 11 -17.228 -1.729 -7.455 1.00 0.00 C ATOM 120 CG LYS A 11 -18.487 -1.663 -6.609 1.00 0.00 C ATOM 121 CD LYS A 11 -18.380 -2.549 -5.379 1.00 0.00 C ATOM 122 CE LYS A 11 -19.748 -3.028 -4.916 1.00 0.00 C ATOM 123 NZ LYS A 11 -20.145 -4.299 -5.583 1.00 0.00 N ATOM 0 H LYS A 11 -15.155 -1.163 -8.774 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.492 0.047 -6.492 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.465 -1.409 -8.470 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.896 -2.765 -7.517 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -18.666 -0.633 -6.302 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -19.345 -1.971 -7.207 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.749 -3.409 -5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.894 -1.998 -4.574 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -19.736 -3.173 -3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -20.492 -2.260 -5.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -21.082 -4.592 -5.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.182 -4.154 -6.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.449 -5.039 -5.362 1.00 0.00 H new ATOM 137 N GLY A 12 -15.406 -1.098 -4.597 1.00 0.00 N ATOM 138 CA GLY A 12 -14.738 -1.735 -3.477 1.00 0.00 C ATOM 139 C GLY A 12 -13.831 -0.782 -2.724 1.00 0.00 C ATOM 140 O GLY A 12 -14.023 -0.543 -1.533 1.00 0.00 O ATOM 0 H GLY A 12 -15.909 -0.242 -4.365 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.486 -2.137 -2.793 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.152 -2.579 -3.840 1.00 0.00 H new ATOM 144 N GLY A 13 -12.838 -0.238 -3.420 1.00 0.00 N ATOM 145 CA GLY A 13 -11.912 0.686 -2.793 1.00 0.00 C ATOM 146 C GLY A 13 -11.020 1.387 -3.799 1.00 0.00 C ATOM 147 O GLY A 13 -11.506 2.084 -4.690 1.00 0.00 O ATOM 0 H GLY A 13 -12.658 -0.421 -4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.473 1.431 -2.229 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.292 0.145 -2.078 1.00 0.00 H new ATOM 151 N CYS A 14 -9.712 1.203 -3.656 1.00 0.00 N ATOM 152 CA CYS A 14 -8.749 1.824 -4.558 1.00 0.00 C ATOM 153 C CYS A 14 -9.075 1.494 -6.012 1.00 0.00 C ATOM 154 O CYS A 14 -9.502 2.359 -6.776 1.00 0.00 O ATOM 155 CB CYS A 14 -7.331 1.359 -4.223 1.00 0.00 C ATOM 156 SG CYS A 14 -6.920 1.443 -2.451 1.00 0.00 S ATOM 0 H CYS A 14 -9.294 0.629 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.810 2.904 -4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.207 0.332 -4.565 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.619 1.969 -4.779 1.00 0.00 H new ATOM 161 N GLY A 15 -8.869 0.235 -6.388 1.00 0.00 N ATOM 162 CA GLY A 15 -9.145 -0.188 -7.748 1.00 0.00 C ATOM 163 C GLY A 15 -8.308 -1.380 -8.166 1.00 0.00 C ATOM 164 O GLY A 15 -8.645 -2.523 -7.855 1.00 0.00 O ATOM 0 H GLY A 15 -8.516 -0.499 -5.774 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.202 -0.440 -7.839 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.955 0.642 -8.429 1.00 0.00 H new ATOM 168 N ASP A 16 -7.216 -1.116 -8.874 1.00 0.00 N ATOM 169 CA ASP A 16 -6.329 -2.176 -9.337 1.00 0.00 C ATOM 170 C ASP A 16 -5.019 -1.598 -9.864 1.00 0.00 C ATOM 171 O ASP A 16 -4.823 -1.440 -11.069 1.00 0.00 O ATOM 172 CB ASP A 16 -7.012 -3.003 -10.427 1.00 0.00 C ATOM 173 CG ASP A 16 -6.162 -4.172 -10.885 1.00 0.00 C ATOM 174 OD1 ASP A 16 -4.995 -3.944 -11.268 1.00 0.00 O ATOM 175 OD2 ASP A 16 -6.663 -5.315 -10.859 1.00 0.00 O ATOM 0 H ASP A 16 -6.924 -0.176 -9.140 1.00 0.00 H new ATOM 0 HA ASP A 16 -6.104 -2.823 -8.489 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.965 -3.376 -10.053 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.233 -2.362 -11.280 1.00 0.00 H new ATOM 180 N PRO A 17 -4.101 -1.273 -8.942 1.00 0.00 N ATOM 181 CA PRO A 17 -2.795 -0.706 -9.290 1.00 0.00 C ATOM 182 C PRO A 17 -1.888 -1.721 -9.977 1.00 0.00 C ATOM 183 O PRO A 17 -1.285 -1.431 -11.010 1.00 0.00 O ATOM 184 CB PRO A 17 -2.212 -0.299 -7.934 1.00 0.00 C ATOM 185 CG PRO A 17 -2.885 -1.192 -6.949 1.00 0.00 C ATOM 186 CD PRO A 17 -4.268 -1.434 -7.487 1.00 0.00 C ATOM 0 HA PRO A 17 -2.884 0.120 -9.996 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.130 -0.430 -7.913 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.410 0.751 -7.717 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.340 -2.130 -6.837 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.925 -0.727 -5.964 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.630 -2.430 -7.232 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.987 -0.721 -7.084 1.00 0.00 H new ATOM 194 N GLY A 18 -1.795 -2.914 -9.396 1.00 0.00 N ATOM 195 CA GLY A 18 -0.959 -3.954 -9.967 1.00 0.00 C ATOM 196 C GLY A 18 0.123 -4.417 -9.013 1.00 0.00 C ATOM 197 O GLY A 18 0.392 -3.763 -8.004 1.00 0.00 O ATOM 0 H GLY A 18 -2.284 -3.178 -8.541 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.582 -4.804 -10.246 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.498 -3.583 -10.882 1.00 0.00 H new ATOM 201 N ILE A 19 0.745 -5.548 -9.329 1.00 0.00 N ATOM 202 CA ILE A 19 1.803 -6.098 -8.491 1.00 0.00 C ATOM 203 C ILE A 19 3.144 -6.080 -9.217 1.00 0.00 C ATOM 204 O ILE A 19 3.239 -6.384 -10.406 1.00 0.00 O ATOM 205 CB ILE A 19 1.486 -7.541 -8.058 1.00 0.00 C ATOM 206 CG1 ILE A 19 0.188 -7.580 -7.248 1.00 0.00 C ATOM 207 CG2 ILE A 19 2.639 -8.117 -7.250 1.00 0.00 C ATOM 208 CD1 ILE A 19 -0.426 -8.960 -7.157 1.00 0.00 C ATOM 0 H ILE A 19 0.534 -6.101 -10.160 1.00 0.00 H new ATOM 0 HA ILE A 19 1.863 -5.467 -7.604 1.00 0.00 H new ATOM 0 HB ILE A 19 1.353 -8.152 -8.951 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.386 -7.212 -6.241 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.533 -6.899 -7.700 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.400 -9.138 -6.951 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.544 -8.119 -7.858 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.801 -7.507 -6.361 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.343 -8.912 -6.569 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.656 -9.323 -8.159 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.278 -9.640 -6.678 1.00 0.00 H new ATOM 220 N PRO A 20 4.208 -5.717 -8.485 1.00 0.00 N ATOM 221 CA PRO A 20 5.565 -5.653 -9.038 1.00 0.00 C ATOM 222 C PRO A 20 6.128 -7.035 -9.351 1.00 0.00 C ATOM 223 O PRO A 20 6.075 -7.940 -8.520 1.00 0.00 O ATOM 224 CB PRO A 20 6.372 -4.987 -7.921 1.00 0.00 C ATOM 225 CG PRO A 20 5.621 -5.300 -6.673 1.00 0.00 C ATOM 226 CD PRO A 20 4.169 -5.341 -7.062 1.00 0.00 C ATOM 0 HA PRO A 20 5.595 -5.113 -9.984 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.389 -5.378 -7.880 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.450 -3.911 -8.077 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.940 -6.255 -6.255 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.799 -4.542 -5.910 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.614 -6.068 -6.469 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.686 -4.375 -6.915 1.00 0.00 H new ATOM 234 N ALA A 21 6.669 -7.189 -10.555 1.00 0.00 N ATOM 235 CA ALA A 21 7.245 -8.459 -10.977 1.00 0.00 C ATOM 236 C ALA A 21 8.691 -8.589 -10.509 1.00 0.00 C ATOM 237 O ALA A 21 9.508 -9.240 -11.161 1.00 0.00 O ATOM 238 CB ALA A 21 7.163 -8.600 -12.490 1.00 0.00 C ATOM 0 H ALA A 21 6.720 -6.449 -11.255 1.00 0.00 H new ATOM 0 HA ALA A 21 6.668 -9.261 -10.517 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.597 -9.554 -12.791 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.120 -8.562 -12.803 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.713 -7.786 -12.962 1.00 0.00 H new ATOM 244 N TYR A 22 9.000 -7.965 -9.378 1.00 0.00 N ATOM 245 CA TYR A 22 10.348 -8.008 -8.825 1.00 0.00 C ATOM 246 C TYR A 22 10.336 -8.552 -7.400 1.00 0.00 C ATOM 247 O TYR A 22 11.291 -9.187 -6.957 1.00 0.00 O ATOM 248 CB TYR A 22 10.975 -6.613 -8.845 1.00 0.00 C ATOM 249 CG TYR A 22 10.679 -5.834 -10.107 1.00 0.00 C ATOM 250 CD1 TYR A 22 11.242 -6.203 -11.322 1.00 0.00 C ATOM 251 CD2 TYR A 22 9.839 -4.728 -10.083 1.00 0.00 C ATOM 252 CE1 TYR A 22 10.975 -5.494 -12.478 1.00 0.00 C ATOM 253 CE2 TYR A 22 9.565 -4.014 -11.234 1.00 0.00 C ATOM 254 CZ TYR A 22 10.136 -4.401 -12.428 1.00 0.00 C ATOM 255 OH TYR A 22 9.868 -3.691 -13.576 1.00 0.00 O ATOM 0 H TYR A 22 8.335 -7.423 -8.826 1.00 0.00 H new ATOM 0 HA TYR A 22 10.946 -8.677 -9.444 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.612 -6.048 -7.986 1.00 0.00 H new ATOM 0 HB3 TYR A 22 12.055 -6.708 -8.731 1.00 0.00 H new ATOM 0 HD1 TYR A 22 11.900 -7.059 -11.364 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.392 -4.421 -9.149 1.00 0.00 H new ATOM 0 HE1 TYR A 22 11.421 -5.794 -13.415 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.908 -3.158 -11.199 1.00 0.00 H new ATOM 0 HH TYR A 22 9.259 -2.952 -13.369 1.00 0.00 H new ATOM 265 N GLY A 23 9.243 -8.298 -6.686 1.00 0.00 N ATOM 266 CA GLY A 23 9.124 -8.769 -5.319 1.00 0.00 C ATOM 267 C GLY A 23 7.795 -9.447 -5.053 1.00 0.00 C ATOM 268 O GLY A 23 7.261 -10.144 -5.916 1.00 0.00 O ATOM 0 H GLY A 23 8.438 -7.774 -7.030 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.934 -9.467 -5.107 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.242 -7.927 -4.636 1.00 0.00 H new ATOM 272 N LYS A 24 7.259 -9.246 -3.854 1.00 0.00 N ATOM 273 CA LYS A 24 5.984 -9.843 -3.474 1.00 0.00 C ATOM 274 C LYS A 24 5.129 -8.851 -2.693 1.00 0.00 C ATOM 275 O LYS A 24 5.646 -8.059 -1.904 1.00 0.00 O ATOM 276 CB LYS A 24 6.217 -11.103 -2.637 1.00 0.00 C ATOM 277 CG LYS A 24 4.958 -11.631 -1.970 1.00 0.00 C ATOM 278 CD LYS A 24 5.082 -13.108 -1.638 1.00 0.00 C ATOM 279 CE LYS A 24 5.921 -13.331 -0.389 1.00 0.00 C ATOM 280 NZ LYS A 24 5.549 -14.590 0.313 1.00 0.00 N ATOM 0 H LYS A 24 7.689 -8.673 -3.128 1.00 0.00 H new ATOM 0 HA LYS A 24 5.452 -10.113 -4.386 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.634 -11.882 -3.276 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.961 -10.887 -1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.764 -11.067 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.103 -11.475 -2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.089 -13.533 -1.491 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.533 -13.634 -2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.976 -13.366 -0.662 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.795 -12.487 0.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.144 -14.705 1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.549 -14.547 0.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.694 -15.399 -0.325 1.00 0.00 H new ATOM 294 N ARG A 25 3.820 -8.900 -2.916 1.00 0.00 N ATOM 295 CA ARG A 25 2.894 -8.005 -2.232 1.00 0.00 C ATOM 296 C ARG A 25 2.054 -8.768 -1.212 1.00 0.00 C ATOM 297 O ARG A 25 1.763 -9.951 -1.392 1.00 0.00 O ATOM 298 CB ARG A 25 1.981 -7.311 -3.244 1.00 0.00 C ATOM 299 CG ARG A 25 1.140 -6.198 -2.642 1.00 0.00 C ATOM 300 CD ARG A 25 0.141 -5.647 -3.649 1.00 0.00 C ATOM 301 NE ARG A 25 -0.901 -6.618 -3.972 1.00 0.00 N ATOM 302 CZ ARG A 25 -1.966 -6.333 -4.714 1.00 0.00 C ATOM 303 NH1 ARG A 25 -2.128 -5.113 -5.206 1.00 0.00 N ATOM 304 NH2 ARG A 25 -2.871 -7.271 -4.964 1.00 0.00 N ATOM 0 H ARG A 25 3.376 -9.550 -3.565 1.00 0.00 H new ATOM 0 HA ARG A 25 3.479 -7.252 -1.704 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.591 -6.900 -4.048 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.320 -8.053 -3.692 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.608 -6.575 -1.769 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.791 -5.395 -2.297 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.317 -4.743 -3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.665 -5.361 -4.561 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.806 -7.566 -3.608 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.434 -4.390 -5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.946 -4.897 -5.775 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.749 -8.211 -4.587 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.688 -7.052 -5.534 1.00 0.00 H new ATOM 318 N THR A 26 1.668 -8.083 -0.141 1.00 0.00 N ATOM 319 CA THR A 26 0.863 -8.696 0.909 1.00 0.00 C ATOM 320 C THR A 26 -0.543 -8.109 0.937 1.00 0.00 C ATOM 321 O THR A 26 -0.737 -6.954 1.313 1.00 0.00 O ATOM 322 CB THR A 26 1.512 -8.512 2.294 1.00 0.00 C ATOM 323 OG1 THR A 26 2.795 -9.145 2.322 1.00 0.00 O ATOM 324 CG2 THR A 26 0.628 -9.095 3.387 1.00 0.00 C ATOM 0 H THR A 26 1.900 -7.103 0.023 1.00 0.00 H new ATOM 0 HA THR A 26 0.805 -9.760 0.682 1.00 0.00 H new ATOM 0 HB THR A 26 1.631 -7.444 2.476 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.201 -9.022 3.205 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.107 -8.954 4.356 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.338 -8.590 3.382 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.481 -10.160 3.207 1.00 0.00 H new ATOM 332 N GLY A 27 -1.524 -8.914 0.536 1.00 0.00 N ATOM 333 CA GLY A 27 -2.901 -8.456 0.524 1.00 0.00 C ATOM 334 C GLY A 27 -3.444 -8.290 -0.882 1.00 0.00 C ATOM 335 O GLY A 27 -2.852 -7.591 -1.705 1.00 0.00 O ATOM 0 H GLY A 27 -1.389 -9.874 0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.522 -9.167 1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.969 -7.504 1.051 1.00 0.00 H new ATOM 339 N SER A 28 -4.572 -8.935 -1.159 1.00 0.00 N ATOM 340 CA SER A 28 -5.192 -8.860 -2.476 1.00 0.00 C ATOM 341 C SER A 28 -6.539 -8.147 -2.403 1.00 0.00 C ATOM 342 O SER A 28 -7.438 -8.410 -3.202 1.00 0.00 O ATOM 343 CB SER A 28 -5.377 -10.264 -3.057 1.00 0.00 C ATOM 344 OG SER A 28 -4.127 -10.856 -3.366 1.00 0.00 O ATOM 0 H SER A 28 -5.076 -9.516 -0.488 1.00 0.00 H new ATOM 0 HA SER A 28 -4.532 -8.288 -3.128 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.912 -10.889 -2.342 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.990 -10.211 -3.957 1.00 0.00 H new ATOM 0 HG SER A 28 -4.272 -11.753 -3.734 1.00 0.00 H new ATOM 350 N SER A 29 -6.670 -7.241 -1.439 1.00 0.00 N ATOM 351 CA SER A 29 -7.907 -6.491 -1.258 1.00 0.00 C ATOM 352 C SER A 29 -7.627 -4.995 -1.165 1.00 0.00 C ATOM 353 O SER A 29 -6.646 -4.572 -0.551 1.00 0.00 O ATOM 354 CB SER A 29 -8.635 -6.965 0.002 1.00 0.00 C ATOM 355 OG SER A 29 -7.727 -7.170 1.069 1.00 0.00 O ATOM 0 H SER A 29 -5.935 -7.009 -0.771 1.00 0.00 H new ATOM 0 HA SER A 29 -8.542 -6.670 -2.126 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.382 -6.227 0.293 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.168 -7.892 -0.209 1.00 0.00 H new ATOM 0 HG SER A 29 -8.217 -7.471 1.862 1.00 0.00 H new ATOM 361 N PHE A 30 -8.495 -4.197 -1.778 1.00 0.00 N ATOM 362 CA PHE A 30 -8.341 -2.747 -1.767 1.00 0.00 C ATOM 363 C PHE A 30 -9.603 -2.071 -1.237 1.00 0.00 C ATOM 364 O PHE A 30 -10.627 -2.020 -1.920 1.00 0.00 O ATOM 365 CB PHE A 30 -8.027 -2.235 -3.174 1.00 0.00 C ATOM 366 CG PHE A 30 -7.235 -3.206 -4.002 1.00 0.00 C ATOM 367 CD1 PHE A 30 -6.037 -3.721 -3.533 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.688 -3.603 -5.249 1.00 0.00 C ATOM 369 CE1 PHE A 30 -5.306 -4.615 -4.293 1.00 0.00 C ATOM 370 CE2 PHE A 30 -6.962 -4.497 -6.013 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.769 -5.003 -5.535 1.00 0.00 C ATOM 0 H PHE A 30 -9.313 -4.530 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.511 -2.499 -1.105 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.962 -2.010 -3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.473 -1.300 -3.096 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.670 -3.421 -2.563 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.619 -3.209 -5.629 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.374 -5.010 -3.916 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.327 -4.800 -6.983 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.199 -5.701 -6.131 1.00 0.00 H new ATOM 381 N LEU A 31 -9.521 -1.553 -0.017 1.00 0.00 N ATOM 382 CA LEU A 31 -10.656 -0.879 0.606 1.00 0.00 C ATOM 383 C LEU A 31 -10.353 0.598 0.835 1.00 0.00 C ATOM 384 O LEU A 31 -9.215 1.041 0.677 1.00 0.00 O ATOM 385 CB LEU A 31 -11.007 -1.552 1.934 1.00 0.00 C ATOM 386 CG LEU A 31 -11.853 -2.822 1.841 1.00 0.00 C ATOM 387 CD1 LEU A 31 -11.842 -3.570 3.165 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.279 -2.483 1.430 1.00 0.00 C ATOM 0 H LEU A 31 -8.681 -1.586 0.561 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.508 -0.955 -0.069 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.079 -1.795 2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.538 -0.830 2.555 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.419 -3.469 1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.450 -4.471 3.079 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -10.818 -3.845 3.419 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.250 -2.930 3.948 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.867 -3.399 1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.722 -1.816 2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.270 -1.991 0.457 1.00 0.00 H new ATOM 400 N HIS A 32 -11.379 1.356 1.210 1.00 0.00 N ATOM 401 CA HIS A 32 -11.223 2.783 1.464 1.00 0.00 C ATOM 402 C HIS A 32 -10.395 3.024 2.723 1.00 0.00 C ATOM 403 O HIS A 32 -10.831 2.718 3.832 1.00 0.00 O ATOM 404 CB HIS A 32 -12.591 3.451 1.604 1.00 0.00 C ATOM 405 CG HIS A 32 -13.384 3.465 0.333 1.00 0.00 C ATOM 406 ND1 HIS A 32 -12.987 3.570 -0.957 1.00 0.00 N flip ATOM 407 CD2 HIS A 32 -14.759 3.365 0.303 1.00 0.00 C flip ATOM 408 CE1 HIS A 32 -14.117 3.530 -1.735 1.00 0.00 C flip ATOM 409 NE2 HIS A 32 -15.173 3.406 -0.951 1.00 0.00 N flip ATOM 0 H HIS A 32 -12.327 1.005 1.345 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.698 3.222 0.616 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.163 2.932 2.373 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.452 4.476 1.947 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -15.397 3.268 1.169 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -14.139 3.590 -2.813 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -16.143 3.351 -1.261 1.00 0.00 H new ATOM 417 N GLY A 33 -9.198 3.573 2.542 1.00 0.00 N ATOM 418 CA GLY A 33 -8.328 3.844 3.672 1.00 0.00 C ATOM 419 C GLY A 33 -7.344 2.719 3.929 1.00 0.00 C ATOM 420 O GLY A 33 -6.531 2.796 4.850 1.00 0.00 O ATOM 0 H GLY A 33 -8.815 3.835 1.634 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.779 4.768 3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.934 4.003 4.564 1.00 0.00 H new ATOM 424 N ASP A 34 -7.420 1.672 3.115 1.00 0.00 N ATOM 425 CA ASP A 34 -6.529 0.526 3.260 1.00 0.00 C ATOM 426 C ASP A 34 -5.100 0.896 2.875 1.00 0.00 C ATOM 427 O ASP A 34 -4.823 2.033 2.490 1.00 0.00 O ATOM 428 CB ASP A 34 -7.018 -0.638 2.396 1.00 0.00 C ATOM 429 CG ASP A 34 -6.436 -1.968 2.835 1.00 0.00 C ATOM 430 OD1 ASP A 34 -5.990 -2.066 3.997 1.00 0.00 O ATOM 431 OD2 ASP A 34 -6.427 -2.910 2.015 1.00 0.00 O ATOM 0 H ASP A 34 -8.088 1.593 2.349 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.536 0.221 4.306 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.106 -0.688 2.441 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.750 -0.453 1.356 1.00 0.00 H new ATOM 436 N THR A 35 -4.194 -0.071 2.982 1.00 0.00 N ATOM 437 CA THR A 35 -2.794 0.153 2.647 1.00 0.00 C ATOM 438 C THR A 35 -2.151 -1.113 2.094 1.00 0.00 C ATOM 439 O THR A 35 -2.251 -2.185 2.693 1.00 0.00 O ATOM 440 CB THR A 35 -1.992 0.628 3.874 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.551 0.072 5.069 1.00 0.00 O ATOM 442 CG2 THR A 35 -1.994 2.147 3.967 1.00 0.00 C ATOM 0 H THR A 35 -4.406 -1.017 3.298 1.00 0.00 H new ATOM 0 HA THR A 35 -2.773 0.931 1.884 1.00 0.00 H new ATOM 0 HB THR A 35 -0.963 0.288 3.762 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.035 0.377 5.844 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.422 2.459 4.841 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.542 2.567 3.068 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.020 2.505 4.058 1.00 0.00 H new ATOM 450 N LEU A 36 -1.491 -0.984 0.948 1.00 0.00 N ATOM 451 CA LEU A 36 -0.830 -2.119 0.314 1.00 0.00 C ATOM 452 C LEU A 36 0.672 -2.091 0.576 1.00 0.00 C ATOM 453 O LEU A 36 1.374 -1.181 0.134 1.00 0.00 O ATOM 454 CB LEU A 36 -1.097 -2.113 -1.193 1.00 0.00 C ATOM 455 CG LEU A 36 -2.477 -2.603 -1.632 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.718 -2.276 -3.097 1.00 0.00 C ATOM 457 CD2 LEU A 36 -2.615 -4.098 -1.388 1.00 0.00 C ATOM 0 H LEU A 36 -1.400 -0.105 0.439 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.238 -3.033 0.746 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.960 -1.096 -1.562 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.342 -2.732 -1.678 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.231 -2.087 -1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.705 -2.632 -3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.663 -1.197 -3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.959 -2.764 -3.708 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.604 -4.429 -1.706 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.853 -4.631 -1.957 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.487 -4.307 -0.326 1.00 0.00 H new ATOM 469 N THR A 37 1.161 -3.096 1.297 1.00 0.00 N ATOM 470 CA THR A 37 2.580 -3.187 1.617 1.00 0.00 C ATOM 471 C THR A 37 3.295 -4.151 0.677 1.00 0.00 C ATOM 472 O THR A 37 2.666 -5.005 0.051 1.00 0.00 O ATOM 473 CB THR A 37 2.799 -3.648 3.070 1.00 0.00 C ATOM 474 OG1 THR A 37 1.909 -2.947 3.946 1.00 0.00 O ATOM 475 CG2 THR A 37 4.238 -3.408 3.503 1.00 0.00 C ATOM 0 H THR A 37 0.595 -3.858 1.670 1.00 0.00 H new ATOM 0 HA THR A 37 2.997 -2.187 1.494 1.00 0.00 H new ATOM 0 HB THR A 37 2.594 -4.717 3.123 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.053 -3.247 4.868 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.369 -3.741 4.533 1.00 0.00 H new ATOM 0 HG22 THR A 37 4.912 -3.966 2.853 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.466 -2.344 3.434 1.00 0.00 H new ATOM 483 N PHE A 38 4.613 -4.010 0.582 1.00 0.00 N ATOM 484 CA PHE A 38 5.413 -4.869 -0.283 1.00 0.00 C ATOM 485 C PHE A 38 6.726 -5.250 0.395 1.00 0.00 C ATOM 486 O PHE A 38 7.129 -4.633 1.381 1.00 0.00 O ATOM 487 CB PHE A 38 5.698 -4.167 -1.612 1.00 0.00 C ATOM 488 CG PHE A 38 4.461 -3.669 -2.304 1.00 0.00 C ATOM 489 CD1 PHE A 38 3.730 -2.619 -1.774 1.00 0.00 C ATOM 490 CD2 PHE A 38 4.029 -4.253 -3.484 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.591 -2.158 -2.408 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.892 -3.796 -4.123 1.00 0.00 C ATOM 493 CZ PHE A 38 2.171 -2.748 -3.584 1.00 0.00 C ATOM 0 H PHE A 38 5.150 -3.309 1.093 1.00 0.00 H new ATOM 0 HA PHE A 38 4.845 -5.779 -0.475 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.368 -3.326 -1.433 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.222 -4.857 -2.273 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.054 -2.155 -0.854 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.587 -5.074 -3.909 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.031 -1.338 -1.984 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.567 -4.258 -5.044 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.281 -2.391 -4.081 1.00 0.00 H new ATOM 503 N GLU A 39 7.387 -6.271 -0.141 1.00 0.00 N ATOM 504 CA GLU A 39 8.654 -6.736 0.413 1.00 0.00 C ATOM 505 C GLU A 39 9.581 -7.234 -0.692 1.00 0.00 C ATOM 506 O GLU A 39 9.126 -7.653 -1.757 1.00 0.00 O ATOM 507 CB GLU A 39 8.411 -7.851 1.432 1.00 0.00 C ATOM 508 CG GLU A 39 7.999 -7.344 2.803 1.00 0.00 C ATOM 509 CD GLU A 39 8.308 -8.334 3.909 1.00 0.00 C ATOM 510 OE1 GLU A 39 7.781 -9.465 3.857 1.00 0.00 O ATOM 511 OE2 GLU A 39 9.078 -7.978 4.826 1.00 0.00 O ATOM 0 H GLU A 39 7.067 -6.792 -0.958 1.00 0.00 H new ATOM 0 HA GLU A 39 9.134 -5.895 0.913 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.636 -8.516 1.052 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.320 -8.445 1.532 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.512 -6.404 3.008 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.930 -7.130 2.801 1.00 0.00 H new ATOM 518 N CYS A 40 10.883 -7.184 -0.432 1.00 0.00 N ATOM 519 CA CYS A 40 11.875 -7.629 -1.402 1.00 0.00 C ATOM 520 C CYS A 40 13.006 -8.390 -0.715 1.00 0.00 C ATOM 521 O CYS A 40 13.352 -8.129 0.437 1.00 0.00 O ATOM 522 CB CYS A 40 12.442 -6.432 -2.168 1.00 0.00 C ATOM 523 SG CYS A 40 11.237 -5.605 -3.255 1.00 0.00 S ATOM 0 H CYS A 40 11.276 -6.839 0.444 1.00 0.00 H new ATOM 0 HA CYS A 40 11.383 -8.302 -2.104 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.827 -5.706 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.287 -6.767 -2.769 1.00 0.00 H new ATOM 528 N PRO A 41 13.596 -9.353 -1.438 1.00 0.00 N ATOM 529 CA PRO A 41 14.696 -10.171 -0.920 1.00 0.00 C ATOM 530 C PRO A 41 15.984 -9.371 -0.753 1.00 0.00 C ATOM 531 O PRO A 41 16.110 -8.264 -1.275 1.00 0.00 O ATOM 532 CB PRO A 41 14.871 -11.250 -1.991 1.00 0.00 C ATOM 533 CG PRO A 41 14.352 -10.630 -3.242 1.00 0.00 C ATOM 534 CD PRO A 41 13.234 -9.718 -2.819 1.00 0.00 C ATOM 0 HA PRO A 41 14.477 -10.568 0.071 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.917 -11.537 -2.096 1.00 0.00 H new ATOM 0 HB3 PRO A 41 14.316 -12.153 -1.737 1.00 0.00 H new ATOM 0 HG2 PRO A 41 15.136 -10.074 -3.756 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.994 -11.391 -3.935 1.00 0.00 H new ATOM 0 HD2 PRO A 41 13.166 -8.840 -3.462 1.00 0.00 H new ATOM 0 HD3 PRO A 41 12.268 -10.220 -2.862 1.00 0.00 H new ATOM 542 N ALA A 42 16.938 -9.940 -0.023 1.00 0.00 N ATOM 543 CA ALA A 42 18.217 -9.281 0.210 1.00 0.00 C ATOM 544 C ALA A 42 18.965 -9.056 -1.100 1.00 0.00 C ATOM 545 O ALA A 42 19.980 -8.360 -1.135 1.00 0.00 O ATOM 546 CB ALA A 42 19.065 -10.100 1.171 1.00 0.00 C ATOM 0 H ALA A 42 16.849 -10.856 0.417 1.00 0.00 H new ATOM 0 HA ALA A 42 18.020 -8.307 0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 42 20.017 -9.596 1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.540 -10.204 2.121 1.00 0.00 H new ATOM 0 HB3 ALA A 42 19.246 -11.087 0.746 1.00 0.00 H new ATOM 552 N ALA A 43 18.457 -9.650 -2.175 1.00 0.00 N ATOM 553 CA ALA A 43 19.077 -9.513 -3.487 1.00 0.00 C ATOM 554 C ALA A 43 18.662 -8.207 -4.158 1.00 0.00 C ATOM 555 O ALA A 43 19.297 -7.758 -5.111 1.00 0.00 O ATOM 556 CB ALA A 43 18.715 -10.699 -4.368 1.00 0.00 C ATOM 0 H ALA A 43 17.618 -10.230 -2.163 1.00 0.00 H new ATOM 0 HA ALA A 43 20.158 -9.492 -3.350 1.00 0.00 H new ATOM 0 HB1 ALA A 43 19.185 -10.583 -5.345 1.00 0.00 H new ATOM 0 HB2 ALA A 43 19.068 -11.619 -3.902 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.633 -10.745 -4.489 1.00 0.00 H new ATOM 562 N PHE A 44 17.591 -7.603 -3.653 1.00 0.00 N ATOM 563 CA PHE A 44 17.090 -6.350 -4.204 1.00 0.00 C ATOM 564 C PHE A 44 16.604 -5.423 -3.094 1.00 0.00 C ATOM 565 O PHE A 44 15.839 -5.832 -2.220 1.00 0.00 O ATOM 566 CB PHE A 44 15.952 -6.621 -5.191 1.00 0.00 C ATOM 567 CG PHE A 44 16.154 -7.863 -6.011 1.00 0.00 C ATOM 568 CD1 PHE A 44 17.222 -7.965 -6.888 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.275 -8.930 -5.905 1.00 0.00 C ATOM 570 CE1 PHE A 44 17.409 -9.106 -7.645 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.458 -10.074 -6.658 1.00 0.00 C ATOM 572 CZ PHE A 44 16.526 -10.163 -7.528 1.00 0.00 C ATOM 0 H PHE A 44 17.054 -7.961 -2.863 1.00 0.00 H new ATOM 0 HA PHE A 44 17.910 -5.860 -4.730 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.016 -6.708 -4.639 1.00 0.00 H new ATOM 0 HB3 PHE A 44 15.850 -5.766 -5.860 1.00 0.00 H new ATOM 0 HD1 PHE A 44 17.916 -7.143 -6.981 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.438 -8.866 -5.226 1.00 0.00 H new ATOM 0 HE1 PHE A 44 18.244 -9.172 -8.327 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.766 -10.898 -6.566 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.671 -11.057 -8.116 1.00 0.00 H new ATOM 582 N GLU A 45 17.055 -4.173 -3.134 1.00 0.00 N ATOM 583 CA GLU A 45 16.668 -3.189 -2.131 1.00 0.00 C ATOM 584 C GLU A 45 15.371 -2.489 -2.527 1.00 0.00 C ATOM 585 O GLU A 45 14.907 -2.612 -3.662 1.00 0.00 O ATOM 586 CB GLU A 45 17.780 -2.155 -1.942 1.00 0.00 C ATOM 587 CG GLU A 45 17.730 -1.445 -0.600 1.00 0.00 C ATOM 588 CD GLU A 45 17.461 -2.394 0.552 1.00 0.00 C ATOM 589 OE1 GLU A 45 16.277 -2.699 0.806 1.00 0.00 O ATOM 590 OE2 GLU A 45 18.435 -2.832 1.200 1.00 0.00 O ATOM 0 H GLU A 45 17.689 -3.818 -3.850 1.00 0.00 H new ATOM 0 HA GLU A 45 16.505 -3.714 -1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.746 -2.650 -2.046 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.714 -1.414 -2.738 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.676 -0.931 -0.429 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.953 -0.681 -0.626 1.00 0.00 H new ATOM 597 N LEU A 46 14.789 -1.756 -1.584 1.00 0.00 N ATOM 598 CA LEU A 46 13.545 -1.037 -1.833 1.00 0.00 C ATOM 599 C LEU A 46 13.818 0.315 -2.484 1.00 0.00 C ATOM 600 O LEU A 46 14.640 1.094 -2.001 1.00 0.00 O ATOM 601 CB LEU A 46 12.776 -0.840 -0.525 1.00 0.00 C ATOM 602 CG LEU A 46 11.253 -0.780 -0.644 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.671 -2.181 -0.749 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.654 -0.039 0.542 1.00 0.00 C ATOM 0 H LEU A 46 15.159 -1.644 -0.640 1.00 0.00 H new ATOM 0 HA LEU A 46 12.941 -1.633 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 46 13.036 -1.654 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.121 0.084 -0.060 1.00 0.00 H new ATOM 0 HG LEU A 46 11.000 -0.234 -1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.586 -2.119 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.075 -2.678 -1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.934 -2.752 0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.569 -0.006 0.440 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.916 -0.557 1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.047 0.977 0.572 1.00 0.00 H new ATOM 616 N VAL A 47 13.122 0.589 -3.583 1.00 0.00 N ATOM 617 CA VAL A 47 13.286 1.848 -4.299 1.00 0.00 C ATOM 618 C VAL A 47 11.954 2.573 -4.450 1.00 0.00 C ATOM 619 O VAL A 47 11.671 3.162 -5.492 1.00 0.00 O ATOM 620 CB VAL A 47 13.898 1.624 -5.694 1.00 0.00 C ATOM 621 CG1 VAL A 47 14.348 2.946 -6.299 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.058 0.643 -5.616 1.00 0.00 C ATOM 0 H VAL A 47 12.439 -0.045 -3.997 1.00 0.00 H new ATOM 0 HA VAL A 47 13.964 2.462 -3.707 1.00 0.00 H new ATOM 0 HB VAL A 47 13.133 1.196 -6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.778 2.767 -7.285 1.00 0.00 H new ATOM 0 HG12 VAL A 47 13.492 3.614 -6.392 1.00 0.00 H new ATOM 0 HG13 VAL A 47 15.097 3.405 -5.654 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.478 0.497 -6.611 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.826 1.040 -4.952 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.702 -0.312 -5.229 1.00 0.00 H new ATOM 632 N GLY A 48 11.137 2.525 -3.402 1.00 0.00 N ATOM 633 CA GLY A 48 9.844 3.181 -3.438 1.00 0.00 C ATOM 634 C GLY A 48 9.160 3.192 -2.085 1.00 0.00 C ATOM 635 O GLY A 48 9.809 3.013 -1.055 1.00 0.00 O ATOM 0 H GLY A 48 11.348 2.043 -2.528 1.00 0.00 H new ATOM 0 HA2 GLY A 48 9.970 4.206 -3.786 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.204 2.675 -4.161 1.00 0.00 H new ATOM 639 N GLU A 49 7.848 3.404 -2.088 1.00 0.00 N ATOM 640 CA GLU A 49 7.078 3.440 -0.851 1.00 0.00 C ATOM 641 C GLU A 49 6.726 2.029 -0.387 1.00 0.00 C ATOM 642 O GLU A 49 5.924 1.340 -1.017 1.00 0.00 O ATOM 643 CB GLU A 49 5.800 4.259 -1.043 1.00 0.00 C ATOM 644 CG GLU A 49 6.007 5.529 -1.850 1.00 0.00 C ATOM 645 CD GLU A 49 6.381 6.717 -0.985 1.00 0.00 C ATOM 646 OE1 GLU A 49 5.463 7.398 -0.483 1.00 0.00 O ATOM 647 OE2 GLU A 49 7.592 6.964 -0.809 1.00 0.00 O ATOM 0 H GLU A 49 7.297 3.553 -2.933 1.00 0.00 H new ATOM 0 HA GLU A 49 7.692 3.913 -0.085 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.053 3.640 -1.540 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.396 4.522 -0.065 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.791 5.362 -2.589 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.094 5.758 -2.400 1.00 0.00 H new ATOM 654 N ARG A 50 7.334 1.606 0.717 1.00 0.00 N ATOM 655 CA ARG A 50 7.087 0.278 1.263 1.00 0.00 C ATOM 656 C ARG A 50 5.589 0.004 1.373 1.00 0.00 C ATOM 657 O ARG A 50 5.134 -1.118 1.152 1.00 0.00 O ATOM 658 CB ARG A 50 7.743 0.138 2.638 1.00 0.00 C ATOM 659 CG ARG A 50 6.986 0.847 3.749 1.00 0.00 C ATOM 660 CD ARG A 50 7.159 2.355 3.668 1.00 0.00 C ATOM 661 NE ARG A 50 8.545 2.760 3.890 1.00 0.00 N ATOM 662 CZ ARG A 50 8.991 3.995 3.689 1.00 0.00 C ATOM 663 NH1 ARG A 50 8.164 4.941 3.265 1.00 0.00 N ATOM 664 NH2 ARG A 50 10.266 4.286 3.913 1.00 0.00 N ATOM 0 H ARG A 50 8.001 2.164 1.250 1.00 0.00 H new ATOM 0 HA ARG A 50 7.524 -0.453 0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.827 -0.920 2.885 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.757 0.535 2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 50 5.927 0.597 3.685 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.340 0.491 4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.831 2.705 2.689 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.518 2.834 4.409 1.00 0.00 H new ATOM 0 HE ARG A 50 9.206 2.056 4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.183 4.721 3.093 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.509 5.889 3.111 1.00 0.00 H new ATOM 0 HH21 ARG A 50 10.905 3.561 4.240 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.607 5.235 3.758 1.00 0.00 H new ATOM 678 N VAL A 51 4.828 1.039 1.716 1.00 0.00 N ATOM 679 CA VAL A 51 3.382 0.911 1.855 1.00 0.00 C ATOM 680 C VAL A 51 2.674 2.190 1.424 1.00 0.00 C ATOM 681 O VAL A 51 2.988 3.278 1.906 1.00 0.00 O ATOM 682 CB VAL A 51 2.985 0.581 3.306 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.687 1.517 4.278 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.475 0.658 3.475 1.00 0.00 C ATOM 0 H VAL A 51 5.189 1.975 1.903 1.00 0.00 H new ATOM 0 HA VAL A 51 3.072 0.091 1.206 1.00 0.00 H new ATOM 0 HB VAL A 51 3.301 -0.438 3.528 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.394 1.269 5.298 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.766 1.407 4.173 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.404 2.547 4.060 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.212 0.422 4.506 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.133 1.665 3.234 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.997 -0.057 2.806 1.00 0.00 H new ATOM 694 N ILE A 52 1.715 2.051 0.514 1.00 0.00 N ATOM 695 CA ILE A 52 0.961 3.195 0.019 1.00 0.00 C ATOM 696 C ILE A 52 -0.426 3.254 0.650 1.00 0.00 C ATOM 697 O ILE A 52 -0.961 2.239 1.096 1.00 0.00 O ATOM 698 CB ILE A 52 0.814 3.152 -1.514 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.300 1.782 -1.960 1.00 0.00 C ATOM 700 CG2 ILE A 52 2.143 3.469 -2.183 1.00 0.00 C ATOM 701 CD1 ILE A 52 -0.177 1.754 -3.396 1.00 0.00 C ATOM 0 H ILE A 52 1.442 1.157 0.105 1.00 0.00 H new ATOM 0 HA ILE A 52 1.522 4.087 0.297 1.00 0.00 H new ATOM 0 HB ILE A 52 0.089 3.907 -1.816 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.095 1.046 -1.835 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.519 1.480 -1.307 1.00 0.00 H new ATOM 0 HG21 ILE A 52 2.023 3.435 -3.266 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.472 4.465 -1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.888 2.735 -1.877 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.527 0.752 -3.644 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.993 2.465 -3.522 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.646 2.025 -4.058 1.00 0.00 H new ATOM 713 N THR A 53 -1.005 4.450 0.683 1.00 0.00 N ATOM 714 CA THR A 53 -2.330 4.642 1.258 1.00 0.00 C ATOM 715 C THR A 53 -3.371 4.889 0.172 1.00 0.00 C ATOM 716 O THR A 53 -3.039 5.311 -0.936 1.00 0.00 O ATOM 717 CB THR A 53 -2.347 5.822 2.248 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.340 5.638 3.248 1.00 0.00 O ATOM 719 CG2 THR A 53 -3.710 5.953 2.912 1.00 0.00 C ATOM 0 H THR A 53 -0.577 5.301 0.318 1.00 0.00 H new ATOM 0 HA THR A 53 -2.578 3.725 1.793 1.00 0.00 H new ATOM 0 HB THR A 53 -2.142 6.736 1.691 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.357 6.393 3.872 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.697 6.793 3.607 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.471 6.124 2.150 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.940 5.036 3.455 1.00 0.00 H new ATOM 727 N CYS A 54 -4.632 4.625 0.497 1.00 0.00 N ATOM 728 CA CYS A 54 -5.723 4.819 -0.451 1.00 0.00 C ATOM 729 C CYS A 54 -6.441 6.141 -0.191 1.00 0.00 C ATOM 730 O CYS A 54 -6.479 6.625 0.939 1.00 0.00 O ATOM 731 CB CYS A 54 -6.717 3.660 -0.361 1.00 0.00 C ATOM 732 SG CYS A 54 -7.610 3.324 -1.913 1.00 0.00 S ATOM 0 H CYS A 54 -4.924 4.276 1.410 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.298 4.847 -1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.182 2.759 -0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.442 3.877 0.423 1.00 0.00 H new ATOM 737 N GLN A 55 -7.008 6.717 -1.246 1.00 0.00 N ATOM 738 CA GLN A 55 -7.724 7.982 -1.132 1.00 0.00 C ATOM 739 C GLN A 55 -9.204 7.800 -1.449 1.00 0.00 C ATOM 740 O GLN A 55 -9.605 6.789 -2.025 1.00 0.00 O ATOM 741 CB GLN A 55 -7.113 9.024 -2.071 1.00 0.00 C ATOM 742 CG GLN A 55 -5.602 9.141 -1.949 1.00 0.00 C ATOM 743 CD GLN A 55 -5.177 10.141 -0.892 1.00 0.00 C ATOM 744 OE1 GLN A 55 -5.497 11.327 -0.979 1.00 0.00 O ATOM 745 NE2 GLN A 55 -4.453 9.667 0.115 1.00 0.00 N ATOM 0 H GLN A 55 -6.986 6.328 -2.189 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.632 8.332 -0.104 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.367 8.768 -3.099 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.562 9.995 -1.864 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.184 8.164 -1.708 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.186 9.437 -2.912 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.211 8.677 0.147 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.139 10.293 0.857 1.00 0.00 H new ATOM 754 N GLN A 56 -10.011 8.786 -1.070 1.00 0.00 N ATOM 755 CA GLN A 56 -11.448 8.733 -1.314 1.00 0.00 C ATOM 756 C GLN A 56 -11.748 8.762 -2.809 1.00 0.00 C ATOM 757 O GLN A 56 -12.765 8.236 -3.258 1.00 0.00 O ATOM 758 CB GLN A 56 -12.148 9.902 -0.618 1.00 0.00 C ATOM 759 CG GLN A 56 -13.633 9.992 -0.927 1.00 0.00 C ATOM 760 CD GLN A 56 -14.318 11.117 -0.176 1.00 0.00 C ATOM 761 OE1 GLN A 56 -14.152 12.291 -0.507 1.00 0.00 O ATOM 762 NE2 GLN A 56 -15.094 10.763 0.842 1.00 0.00 N ATOM 0 H GLN A 56 -9.695 9.630 -0.593 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.826 7.796 -0.905 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -12.015 9.805 0.459 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.666 10.833 -0.916 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -13.769 10.140 -1.998 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -14.111 9.046 -0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -15.203 9.778 1.082 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -15.581 11.477 1.384 1.00 0.00 H new ATOM 771 N ASN A 57 -10.855 9.382 -3.575 1.00 0.00 N ATOM 772 CA ASN A 57 -11.025 9.481 -5.020 1.00 0.00 C ATOM 773 C ASN A 57 -10.459 8.249 -5.719 1.00 0.00 C ATOM 774 O ASN A 57 -10.072 8.308 -6.886 1.00 0.00 O ATOM 775 CB ASN A 57 -10.340 10.742 -5.550 1.00 0.00 C ATOM 776 CG ASN A 57 -11.000 12.012 -5.050 1.00 0.00 C ATOM 777 OD1 ASN A 57 -12.130 11.987 -4.561 1.00 0.00 O ATOM 778 ND2 ASN A 57 -10.297 13.132 -5.172 1.00 0.00 N ATOM 0 H ASN A 57 -10.007 9.823 -3.219 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.092 9.539 -5.232 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.293 10.737 -5.248 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.358 10.731 -6.640 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -10.690 14.018 -4.854 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.364 13.106 -5.583 1.00 0.00 H new ATOM 785 N ASN A 58 -10.415 7.133 -4.998 1.00 0.00 N ATOM 786 CA ASN A 58 -9.897 5.886 -5.549 1.00 0.00 C ATOM 787 C ASN A 58 -8.565 6.117 -6.257 1.00 0.00 C ATOM 788 O ASN A 58 -8.308 5.548 -7.317 1.00 0.00 O ATOM 789 CB ASN A 58 -10.906 5.277 -6.525 1.00 0.00 C ATOM 790 CG ASN A 58 -12.335 5.406 -6.033 1.00 0.00 C ATOM 791 OD1 ASN A 58 -12.835 6.512 -5.827 1.00 0.00 O ATOM 792 ND2 ASN A 58 -13.000 4.273 -5.843 1.00 0.00 N ATOM 0 H ASN A 58 -10.732 7.067 -4.031 1.00 0.00 H new ATOM 0 HA ASN A 58 -9.735 5.192 -4.724 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.812 5.768 -7.494 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -10.670 4.224 -6.677 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -13.965 4.297 -5.514 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -12.546 3.378 -6.027 1.00 0.00 H new ATOM 799 N GLN A 59 -7.722 6.954 -5.661 1.00 0.00 N ATOM 800 CA GLN A 59 -6.416 7.259 -6.234 1.00 0.00 C ATOM 801 C GLN A 59 -5.303 6.987 -5.228 1.00 0.00 C ATOM 802 O GLN A 59 -5.222 7.639 -4.187 1.00 0.00 O ATOM 803 CB GLN A 59 -6.364 8.719 -6.689 1.00 0.00 C ATOM 804 CG GLN A 59 -6.885 8.935 -8.100 1.00 0.00 C ATOM 805 CD GLN A 59 -5.901 8.485 -9.162 1.00 0.00 C ATOM 806 OE1 GLN A 59 -5.509 7.319 -9.206 1.00 0.00 O ATOM 807 NE2 GLN A 59 -5.496 9.410 -10.025 1.00 0.00 N ATOM 0 H GLN A 59 -7.920 7.433 -4.782 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.266 6.611 -7.098 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -6.948 9.327 -5.998 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.334 9.072 -6.633 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.821 8.391 -8.224 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.109 9.992 -8.242 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.847 10.365 -9.951 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -4.834 9.165 -10.761 1.00 0.00 H new ATOM 816 N TRP A 60 -4.448 6.022 -5.546 1.00 0.00 N ATOM 817 CA TRP A 60 -3.339 5.665 -4.669 1.00 0.00 C ATOM 818 C TRP A 60 -2.387 6.841 -4.487 1.00 0.00 C ATOM 819 O TRP A 60 -1.999 7.493 -5.457 1.00 0.00 O ATOM 820 CB TRP A 60 -2.581 4.462 -5.235 1.00 0.00 C ATOM 821 CG TRP A 60 -3.257 3.153 -4.962 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.996 2.413 -5.840 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.256 2.429 -3.727 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.455 1.273 -5.225 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.014 1.259 -3.928 1.00 0.00 C ATOM 826 CE3 TRP A 60 -2.687 2.654 -2.470 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.217 0.321 -2.920 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -2.890 1.722 -1.470 1.00 0.00 C ATOM 829 CH2 TRP A 60 -3.649 0.567 -1.700 1.00 0.00 C ATOM 0 H TRP A 60 -4.501 5.473 -6.404 1.00 0.00 H new ATOM 0 HA TRP A 60 -3.750 5.401 -3.695 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.468 4.587 -6.312 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.578 4.441 -4.809 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -4.191 2.684 -6.867 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -5.031 0.554 -5.663 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.099 3.541 -2.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -4.802 -0.570 -3.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -2.456 1.887 -0.495 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -3.788 -0.143 -0.898 1.00 0.00 H new ATOM 840 N SER A 61 -2.014 7.109 -3.240 1.00 0.00 N ATOM 841 CA SER A 61 -1.109 8.210 -2.931 1.00 0.00 C ATOM 842 C SER A 61 0.239 8.013 -3.617 1.00 0.00 C ATOM 843 O SER A 61 1.035 8.945 -3.724 1.00 0.00 O ATOM 844 CB SER A 61 -0.913 8.328 -1.419 1.00 0.00 C ATOM 845 OG SER A 61 -2.133 8.121 -0.728 1.00 0.00 O ATOM 0 H SER A 61 -2.325 6.578 -2.426 1.00 0.00 H new ATOM 0 HA SER A 61 -1.556 9.131 -3.304 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.175 7.598 -1.087 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.517 9.314 -1.176 1.00 0.00 H new ATOM 0 HG SER A 61 -2.323 7.161 -0.681 1.00 0.00 H new ATOM 851 N GLY A 62 0.489 6.792 -4.079 1.00 0.00 N ATOM 852 CA GLY A 62 1.742 6.494 -4.749 1.00 0.00 C ATOM 853 C GLY A 62 1.666 5.231 -5.584 1.00 0.00 C ATOM 854 O GLY A 62 0.876 4.334 -5.295 1.00 0.00 O ATOM 0 H GLY A 62 -0.153 6.004 -4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 62 2.017 7.333 -5.388 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.532 6.388 -4.005 1.00 0.00 H new ATOM 858 N ASN A 63 2.490 5.163 -6.626 1.00 0.00 N ATOM 859 CA ASN A 63 2.511 4.002 -7.508 1.00 0.00 C ATOM 860 C ASN A 63 3.195 2.817 -6.832 1.00 0.00 C ATOM 861 O ASN A 63 3.890 2.977 -5.828 1.00 0.00 O ATOM 862 CB ASN A 63 3.229 4.342 -8.815 1.00 0.00 C ATOM 863 CG ASN A 63 2.563 5.481 -9.562 1.00 0.00 C ATOM 864 OD1 ASN A 63 1.497 5.310 -10.154 1.00 0.00 O ATOM 865 ND2 ASN A 63 3.190 6.652 -9.536 1.00 0.00 N ATOM 0 H ASN A 63 3.151 5.898 -6.879 1.00 0.00 H new ATOM 0 HA ASN A 63 1.480 3.726 -7.729 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.264 4.609 -8.599 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.254 3.458 -9.453 1.00 0.00 H new ATOM 0 HD21 ASN A 63 2.790 7.456 -10.020 1.00 0.00 H new ATOM 0 HD22 ASN A 63 4.072 6.747 -9.032 1.00 0.00 H new ATOM 872 N LYS A 64 2.993 1.628 -7.389 1.00 0.00 N ATOM 873 CA LYS A 64 3.591 0.416 -6.843 1.00 0.00 C ATOM 874 C LYS A 64 5.094 0.590 -6.647 1.00 0.00 C ATOM 875 O LYS A 64 5.774 1.251 -7.432 1.00 0.00 O ATOM 876 CB LYS A 64 3.322 -0.773 -7.769 1.00 0.00 C ATOM 877 CG LYS A 64 3.640 -0.491 -9.227 1.00 0.00 C ATOM 878 CD LYS A 64 3.926 -1.772 -9.992 1.00 0.00 C ATOM 879 CE LYS A 64 3.785 -1.568 -11.493 1.00 0.00 C ATOM 880 NZ LYS A 64 4.965 -0.867 -12.071 1.00 0.00 N ATOM 0 H LYS A 64 2.419 1.478 -8.219 1.00 0.00 H new ATOM 0 HA LYS A 64 3.135 0.223 -5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.914 -1.625 -7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.274 -1.060 -7.683 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.802 0.031 -9.689 1.00 0.00 H new ATOM 0 HG3 LYS A 64 4.502 0.172 -9.291 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.935 -2.116 -9.764 1.00 0.00 H new ATOM 0 HD3 LYS A 64 3.241 -2.554 -9.664 1.00 0.00 H new ATOM 0 HE2 LYS A 64 3.662 -2.535 -11.981 1.00 0.00 H new ATOM 0 HE3 LYS A 64 2.883 -0.991 -11.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.830 -0.747 -13.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 5.068 0.066 -11.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 5.822 -1.430 -11.898 1.00 0.00 H new ATOM 894 N PRO A 65 5.627 -0.016 -5.576 1.00 0.00 N ATOM 895 CA PRO A 65 7.055 0.057 -5.253 1.00 0.00 C ATOM 896 C PRO A 65 7.913 -0.723 -6.244 1.00 0.00 C ATOM 897 O PRO A 65 7.398 -1.332 -7.181 1.00 0.00 O ATOM 898 CB PRO A 65 7.137 -0.575 -3.861 1.00 0.00 C ATOM 899 CG PRO A 65 5.956 -1.480 -3.786 1.00 0.00 C ATOM 900 CD PRO A 65 4.876 -0.820 -4.597 1.00 0.00 C ATOM 0 HA PRO A 65 7.431 1.079 -5.294 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.068 -1.127 -3.731 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.105 0.184 -3.079 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.195 -2.467 -4.183 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.637 -1.621 -2.753 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.236 -1.554 -5.086 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.231 -0.198 -3.976 1.00 0.00 H new ATOM 908 N SER A 66 9.225 -0.700 -6.029 1.00 0.00 N ATOM 909 CA SER A 66 10.155 -1.403 -6.905 1.00 0.00 C ATOM 910 C SER A 66 11.420 -1.797 -6.150 1.00 0.00 C ATOM 911 O SER A 66 11.663 -1.331 -5.036 1.00 0.00 O ATOM 912 CB SER A 66 10.517 -0.527 -8.107 1.00 0.00 C ATOM 913 OG SER A 66 11.791 -0.871 -8.623 1.00 0.00 O ATOM 0 H SER A 66 9.667 -0.202 -5.256 1.00 0.00 H new ATOM 0 HA SER A 66 9.667 -2.311 -7.259 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.763 -0.642 -8.885 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.512 0.522 -7.811 1.00 0.00 H new ATOM 0 HG SER A 66 11.998 -0.299 -9.391 1.00 0.00 H new ATOM 919 N CYS A 67 12.223 -2.661 -6.763 1.00 0.00 N ATOM 920 CA CYS A 67 13.463 -3.120 -6.151 1.00 0.00 C ATOM 921 C CYS A 67 14.469 -3.549 -7.215 1.00 0.00 C ATOM 922 O CYS A 67 14.215 -4.472 -7.988 1.00 0.00 O ATOM 923 CB CYS A 67 13.185 -4.285 -5.198 1.00 0.00 C ATOM 924 SG CYS A 67 12.144 -3.844 -3.769 1.00 0.00 S ATOM 0 H CYS A 67 12.036 -3.057 -7.684 1.00 0.00 H new ATOM 0 HA CYS A 67 13.889 -2.290 -5.587 1.00 0.00 H new ATOM 0 HB2 CYS A 67 12.700 -5.087 -5.754 1.00 0.00 H new ATOM 0 HB3 CYS A 67 14.135 -4.678 -4.835 1.00 0.00 H new ATOM 929 N SER A 68 15.612 -2.871 -7.248 1.00 0.00 N ATOM 930 CA SER A 68 16.655 -3.178 -8.219 1.00 0.00 C ATOM 931 C SER A 68 17.872 -3.792 -7.533 1.00 0.00 C ATOM 932 O SER A 68 17.918 -3.904 -6.309 1.00 0.00 O ATOM 933 CB SER A 68 17.066 -1.913 -8.976 1.00 0.00 C ATOM 934 OG SER A 68 18.270 -2.118 -9.694 1.00 0.00 O ATOM 0 H SER A 68 15.839 -2.105 -6.613 1.00 0.00 H new ATOM 0 HA SER A 68 16.255 -3.903 -8.928 1.00 0.00 H new ATOM 0 HB2 SER A 68 16.273 -1.624 -9.665 1.00 0.00 H new ATOM 0 HB3 SER A 68 17.194 -1.090 -8.273 1.00 0.00 H new ATOM 0 HG SER A 68 18.089 -2.663 -10.488 1.00 0.00 H new ATOM 940 N GLY A 69 18.857 -4.189 -8.333 1.00 0.00 N ATOM 941 CA GLY A 69 20.061 -4.787 -7.787 1.00 0.00 C ATOM 942 C GLY A 69 21.245 -3.841 -7.819 1.00 0.00 C ATOM 943 O GLY A 69 21.094 -2.628 -7.970 1.00 0.00 O ATOM 0 H GLY A 69 18.842 -4.107 -9.350 1.00 0.00 H new ATOM 0 HA2 GLY A 69 19.875 -5.096 -6.759 1.00 0.00 H new ATOM 0 HA3 GLY A 69 20.304 -5.687 -8.352 1.00 0.00 H new ATOM 947 N PRO A 70 22.457 -4.398 -7.674 1.00 0.00 N ATOM 948 CA PRO A 70 23.694 -3.612 -7.683 1.00 0.00 C ATOM 949 C PRO A 70 24.012 -3.046 -9.062 1.00 0.00 C ATOM 950 O PRO A 70 23.904 -3.745 -10.070 1.00 0.00 O ATOM 951 CB PRO A 70 24.761 -4.627 -7.262 1.00 0.00 C ATOM 952 CG PRO A 70 24.202 -5.950 -7.657 1.00 0.00 C ATOM 953 CD PRO A 70 22.711 -5.836 -7.490 1.00 0.00 C ATOM 0 HA PRO A 70 23.630 -2.743 -7.028 1.00 0.00 H new ATOM 0 HB2 PRO A 70 25.710 -4.433 -7.761 1.00 0.00 H new ATOM 0 HB3 PRO A 70 24.950 -4.581 -6.189 1.00 0.00 H new ATOM 0 HG2 PRO A 70 24.462 -6.192 -8.688 1.00 0.00 H new ATOM 0 HG3 PRO A 70 24.605 -6.747 -7.032 1.00 0.00 H new ATOM 0 HD2 PRO A 70 22.177 -6.436 -8.227 1.00 0.00 H new ATOM 0 HD3 PRO A 70 22.389 -6.178 -6.506 1.00 0.00 H new ATOM 961 N SER A 71 24.405 -1.777 -9.100 1.00 0.00 N ATOM 962 CA SER A 71 24.735 -1.117 -10.358 1.00 0.00 C ATOM 963 C SER A 71 26.230 -1.219 -10.649 1.00 0.00 C ATOM 964 O SER A 71 26.635 -1.525 -11.770 1.00 0.00 O ATOM 965 CB SER A 71 24.313 0.353 -10.312 1.00 0.00 C ATOM 966 OG SER A 71 24.879 1.013 -9.193 1.00 0.00 O ATOM 0 H SER A 71 24.503 -1.185 -8.275 1.00 0.00 H new ATOM 0 HA SER A 71 24.191 -1.620 -11.158 1.00 0.00 H new ATOM 0 HB2 SER A 71 24.625 0.853 -11.229 1.00 0.00 H new ATOM 0 HB3 SER A 71 23.226 0.421 -10.266 1.00 0.00 H new ATOM 0 HG SER A 71 24.595 1.951 -9.188 1.00 0.00 H new ATOM 972 N SER A 72 27.044 -0.960 -9.630 1.00 0.00 N ATOM 973 CA SER A 72 28.493 -1.019 -9.777 1.00 0.00 C ATOM 974 C SER A 72 29.115 -1.885 -8.685 1.00 0.00 C ATOM 975 O SER A 72 28.751 -1.783 -7.514 1.00 0.00 O ATOM 976 CB SER A 72 29.090 0.389 -9.727 1.00 0.00 C ATOM 977 OG SER A 72 28.711 1.062 -8.539 1.00 0.00 O ATOM 0 H SER A 72 26.724 -0.708 -8.695 1.00 0.00 H new ATOM 0 HA SER A 72 28.717 -1.467 -10.745 1.00 0.00 H new ATOM 0 HB2 SER A 72 30.177 0.329 -9.784 1.00 0.00 H new ATOM 0 HB3 SER A 72 28.757 0.960 -10.594 1.00 0.00 H new ATOM 0 HG SER A 72 29.107 1.959 -8.530 1.00 0.00 H new ATOM 983 N GLY A 73 30.055 -2.738 -9.079 1.00 0.00 N ATOM 984 CA GLY A 73 30.713 -3.610 -8.124 1.00 0.00 C ATOM 985 C GLY A 73 31.612 -4.631 -8.793 1.00 0.00 C ATOM 986 O GLY A 73 32.837 -4.515 -8.744 1.00 0.00 O ATOM 0 H GLY A 73 30.373 -2.841 -10.043 1.00 0.00 H new ATOM 0 HA2 GLY A 73 31.304 -3.008 -7.434 1.00 0.00 H new ATOM 0 HA3 GLY A 73 29.959 -4.128 -7.531 1.00 0.00 H new TER 990 GLY A 73