USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 288 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 22 TYR OH : rot 180:sc=-0.00719 USER MOD Set 1.2: A 23 MET CE :methyl 154:sc= -0.148 (180deg=0) USER MOD Set 2.1: A 14 HIS : no HE2:sc= -1.93! C(o=-2.2!,f=-2.8!) USER MOD Set 2.2: A 15 GLN : amide:sc= -0.257 X(o=-2.2,f=-2) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 45:sc= 0.798 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0528 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 90:sc= 0.261 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -20.223 9.954 -1.155 1.00 0.00 N ATOM 2 CA SER A 1 -20.935 8.641 -1.192 1.00 0.00 C ATOM 3 C SER A 1 -21.586 8.345 0.165 1.00 0.00 C ATOM 4 O SER A 1 -21.258 8.955 1.165 1.00 0.00 O ATOM 5 CB SER A 1 -19.853 7.603 -1.506 1.00 0.00 C ATOM 6 OG SER A 1 -20.299 6.767 -2.567 1.00 0.00 O ATOM 0 H1 SER A 1 -19.788 10.139 -2.081 1.00 0.00 H new ATOM 0 H2 SER A 1 -20.901 10.711 -0.934 1.00 0.00 H new ATOM 0 H3 SER A 1 -19.483 9.927 -0.424 1.00 0.00 H new ATOM 0 HA SER A 1 -21.734 8.632 -1.934 1.00 0.00 H new ATOM 0 HB2 SER A 1 -18.925 8.101 -1.786 1.00 0.00 H new ATOM 0 HB3 SER A 1 -19.639 7.004 -0.621 1.00 0.00 H new ATOM 0 HG SER A 1 -19.609 6.102 -2.772 1.00 0.00 H new ATOM 11 N ASP A 2 -22.508 7.413 0.202 1.00 0.00 N ATOM 12 CA ASP A 2 -23.187 7.072 1.489 1.00 0.00 C ATOM 13 C ASP A 2 -23.678 5.618 1.469 1.00 0.00 C ATOM 14 O ASP A 2 -23.826 5.019 0.420 1.00 0.00 O ATOM 15 CB ASP A 2 -24.370 8.040 1.583 1.00 0.00 C ATOM 16 CG ASP A 2 -24.907 8.061 3.017 1.00 0.00 C ATOM 17 OD1 ASP A 2 -24.165 8.458 3.900 1.00 0.00 O ATOM 18 OD2 ASP A 2 -26.049 7.678 3.206 1.00 0.00 O ATOM 0 H ASP A 2 -22.819 6.874 -0.606 1.00 0.00 H new ATOM 0 HA ASP A 2 -22.516 7.164 2.343 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -24.057 9.041 1.287 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -25.158 7.735 0.894 1.00 0.00 H new ATOM 23 N LEU A 3 -23.931 5.055 2.629 1.00 0.00 N ATOM 24 CA LEU A 3 -24.415 3.637 2.717 1.00 0.00 C ATOM 25 C LEU A 3 -23.485 2.683 1.943 1.00 0.00 C ATOM 26 O LEU A 3 -23.912 2.003 1.028 1.00 0.00 O ATOM 27 CB LEU A 3 -25.813 3.659 2.098 1.00 0.00 C ATOM 28 CG LEU A 3 -26.634 2.481 2.631 1.00 0.00 C ATOM 29 CD1 LEU A 3 -27.783 3.003 3.495 1.00 0.00 C ATOM 30 CD2 LEU A 3 -27.204 1.681 1.456 1.00 0.00 C ATOM 0 H LEU A 3 -23.822 5.523 3.529 1.00 0.00 H new ATOM 0 HA LEU A 3 -24.428 3.275 3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -26.311 4.599 2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -25.741 3.602 1.012 1.00 0.00 H new ATOM 0 HG LEU A 3 -25.992 1.838 3.233 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -28.365 2.162 3.873 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -27.379 3.570 4.333 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -28.425 3.649 2.896 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -27.788 0.843 1.836 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -27.844 2.326 0.853 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -26.386 1.304 0.841 1.00 0.00 H new ATOM 42 N PRO A 4 -22.235 2.663 2.345 1.00 0.00 N ATOM 43 CA PRO A 4 -21.236 1.787 1.689 1.00 0.00 C ATOM 44 C PRO A 4 -21.324 0.358 2.252 1.00 0.00 C ATOM 45 O PRO A 4 -20.374 -0.166 2.805 1.00 0.00 O ATOM 46 CB PRO A 4 -19.906 2.444 2.047 1.00 0.00 C ATOM 47 CG PRO A 4 -20.158 3.212 3.312 1.00 0.00 C ATOM 48 CD PRO A 4 -21.646 3.448 3.432 1.00 0.00 C ATOM 0 HA PRO A 4 -21.381 1.691 0.613 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -19.127 1.696 2.192 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -19.569 3.105 1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -19.791 2.656 4.174 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -19.623 4.161 3.294 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -22.021 3.124 4.403 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -21.889 4.506 3.333 1.00 0.00 H new ATOM 56 N ALA A 5 -22.462 -0.272 2.106 1.00 0.00 N ATOM 57 CA ALA A 5 -22.629 -1.666 2.621 1.00 0.00 C ATOM 58 C ALA A 5 -22.692 -2.655 1.452 1.00 0.00 C ATOM 59 O ALA A 5 -23.599 -3.461 1.351 1.00 0.00 O ATOM 60 CB ALA A 5 -23.951 -1.646 3.390 1.00 0.00 C ATOM 0 H ALA A 5 -23.286 0.120 1.651 1.00 0.00 H new ATOM 0 HA ALA A 5 -21.798 -1.980 3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -24.148 -2.636 3.801 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -23.889 -0.921 4.202 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -24.760 -1.366 2.715 1.00 0.00 H new ATOM 66 N LEU A 6 -21.729 -2.596 0.567 1.00 0.00 N ATOM 67 CA LEU A 6 -21.718 -3.524 -0.605 1.00 0.00 C ATOM 68 C LEU A 6 -20.542 -4.507 -0.505 1.00 0.00 C ATOM 69 O LEU A 6 -20.735 -5.709 -0.500 1.00 0.00 O ATOM 70 CB LEU A 6 -21.565 -2.617 -1.831 1.00 0.00 C ATOM 71 CG LEU A 6 -22.258 -3.260 -3.035 1.00 0.00 C ATOM 72 CD1 LEU A 6 -22.802 -2.164 -3.955 1.00 0.00 C ATOM 73 CD2 LEU A 6 -21.254 -4.120 -3.806 1.00 0.00 C ATOM 0 H LEU A 6 -20.947 -1.942 0.606 1.00 0.00 H new ATOM 0 HA LEU A 6 -22.624 -4.128 -0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -22.000 -1.638 -1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -20.509 -2.458 -2.049 1.00 0.00 H new ATOM 0 HG LEU A 6 -23.080 -3.886 -2.688 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -23.296 -2.621 -4.813 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -23.519 -1.552 -3.407 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -21.980 -1.538 -4.301 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -21.749 -4.577 -4.663 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -20.431 -3.495 -4.153 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -20.866 -4.901 -3.152 1.00 0.00 H new ATOM 85 N SER A 7 -19.328 -4.008 -0.430 1.00 0.00 N ATOM 86 CA SER A 7 -18.140 -4.918 -0.334 1.00 0.00 C ATOM 87 C SER A 7 -16.885 -4.140 0.098 1.00 0.00 C ATOM 88 O SER A 7 -15.837 -4.247 -0.514 1.00 0.00 O ATOM 89 CB SER A 7 -17.963 -5.491 -1.745 1.00 0.00 C ATOM 90 OG SER A 7 -18.538 -6.790 -1.801 1.00 0.00 O ATOM 0 H SER A 7 -19.110 -3.012 -0.431 1.00 0.00 H new ATOM 0 HA SER A 7 -18.287 -5.700 0.411 1.00 0.00 H new ATOM 0 HB2 SER A 7 -18.439 -4.838 -2.477 1.00 0.00 H new ATOM 0 HB3 SER A 7 -16.904 -5.538 -2.000 1.00 0.00 H new ATOM 0 HG SER A 7 -19.416 -6.778 -1.366 1.00 0.00 H new ATOM 96 N THR A 8 -16.985 -3.365 1.157 1.00 0.00 N ATOM 97 CA THR A 8 -15.805 -2.575 1.653 1.00 0.00 C ATOM 98 C THR A 8 -15.212 -1.731 0.512 1.00 0.00 C ATOM 99 O THR A 8 -14.135 -2.003 0.017 1.00 0.00 O ATOM 100 CB THR A 8 -14.782 -3.611 2.159 1.00 0.00 C ATOM 101 OG1 THR A 8 -15.450 -4.787 2.600 1.00 0.00 O ATOM 102 CG2 THR A 8 -13.990 -3.017 3.325 1.00 0.00 C ATOM 0 H THR A 8 -17.838 -3.245 1.703 1.00 0.00 H new ATOM 0 HA THR A 8 -16.088 -1.883 2.446 1.00 0.00 H new ATOM 0 HB THR A 8 -14.107 -3.867 1.343 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.790 -5.438 2.917 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.266 -3.749 3.684 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.466 -2.122 2.990 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.673 -2.756 4.133 1.00 0.00 H new ATOM 110 N GLY A 9 -15.916 -0.711 0.090 1.00 0.00 N ATOM 111 CA GLY A 9 -15.409 0.150 -1.021 1.00 0.00 C ATOM 112 C GLY A 9 -14.380 1.145 -0.479 1.00 0.00 C ATOM 113 O GLY A 9 -13.199 0.863 -0.437 1.00 0.00 O ATOM 0 H GLY A 9 -16.823 -0.437 0.468 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.956 -0.469 -1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.237 0.686 -1.485 1.00 0.00 H new ATOM 117 N LEU A 10 -14.825 2.309 -0.068 1.00 0.00 N ATOM 118 CA LEU A 10 -13.878 3.337 0.474 1.00 0.00 C ATOM 119 C LEU A 10 -13.096 2.780 1.672 1.00 0.00 C ATOM 120 O LEU A 10 -11.920 3.050 1.828 1.00 0.00 O ATOM 121 CB LEU A 10 -14.764 4.511 0.911 1.00 0.00 C ATOM 122 CG LEU A 10 -14.149 5.828 0.427 1.00 0.00 C ATOM 123 CD1 LEU A 10 -15.235 6.905 0.359 1.00 0.00 C ATOM 124 CD2 LEU A 10 -13.054 6.270 1.403 1.00 0.00 C ATOM 0 H LEU A 10 -15.805 2.592 -0.084 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.139 3.636 -0.269 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.767 4.394 0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.862 4.521 1.997 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.717 5.684 -0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -14.797 7.842 0.015 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.015 6.592 -0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.667 7.049 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.616 7.207 1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.486 6.413 2.394 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -12.280 5.504 1.452 1.00 0.00 H new ATOM 136 N LEU A 11 -13.740 2.005 2.515 1.00 0.00 N ATOM 137 CA LEU A 11 -13.035 1.427 3.704 1.00 0.00 C ATOM 138 C LEU A 11 -11.810 0.616 3.257 1.00 0.00 C ATOM 139 O LEU A 11 -10.715 0.819 3.745 1.00 0.00 O ATOM 140 CB LEU A 11 -14.064 0.520 4.385 1.00 0.00 C ATOM 141 CG LEU A 11 -13.887 0.592 5.904 1.00 0.00 C ATOM 142 CD1 LEU A 11 -15.203 0.225 6.593 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.794 -0.390 6.338 1.00 0.00 C ATOM 0 H LEU A 11 -14.724 1.748 2.430 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.671 2.202 4.379 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -15.073 0.828 4.111 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.941 -0.508 4.043 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.601 1.605 6.186 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -15.074 0.277 7.674 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -15.981 0.923 6.286 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -15.492 -0.787 6.310 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.668 -0.339 7.419 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.081 -1.402 6.053 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.855 -0.128 5.850 1.00 0.00 H new ATOM 155 N HIS A 12 -11.983 -0.291 2.326 1.00 0.00 N ATOM 156 CA HIS A 12 -10.820 -1.100 1.844 1.00 0.00 C ATOM 157 C HIS A 12 -9.935 -0.253 0.921 1.00 0.00 C ATOM 158 O HIS A 12 -8.735 -0.442 0.861 1.00 0.00 O ATOM 159 CB HIS A 12 -11.427 -2.278 1.078 1.00 0.00 C ATOM 160 CG HIS A 12 -10.490 -3.454 1.142 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.625 -4.459 2.088 1.00 0.00 N ATOM 162 CD2 HIS A 12 -9.397 -3.798 0.385 1.00 0.00 C ATOM 163 CE1 HIS A 12 -9.638 -5.348 1.878 1.00 0.00 C ATOM 164 NE2 HIS A 12 -8.861 -4.994 0.852 1.00 0.00 N ATOM 0 H HIS A 12 -12.875 -0.505 1.881 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.191 -1.441 2.666 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.393 -2.545 1.506 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.605 -1.998 0.040 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.012 -3.227 -0.447 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.492 -6.241 2.468 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.049 -5.493 0.489 1.00 0.00 H new ATOM 172 N LEU A 13 -10.519 0.683 0.206 1.00 0.00 N ATOM 173 CA LEU A 13 -9.713 1.554 -0.710 1.00 0.00 C ATOM 174 C LEU A 13 -8.584 2.237 0.075 1.00 0.00 C ATOM 175 O LEU A 13 -7.463 2.322 -0.389 1.00 0.00 O ATOM 176 CB LEU A 13 -10.705 2.592 -1.254 1.00 0.00 C ATOM 177 CG LEU A 13 -9.965 3.635 -2.098 1.00 0.00 C ATOM 178 CD1 LEU A 13 -9.311 2.957 -3.305 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.959 4.692 -2.585 1.00 0.00 C ATOM 0 H LEU A 13 -11.520 0.881 0.218 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.243 0.988 -1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.466 2.098 -1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.221 3.081 -0.428 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.194 4.108 -1.490 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.786 3.703 -3.901 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.602 2.205 -2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.079 2.480 -3.914 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.435 5.435 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.730 4.215 -3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.421 5.180 -1.727 1.00 0.00 H new ATOM 191 N HIS A 14 -8.874 2.710 1.266 1.00 0.00 N ATOM 192 CA HIS A 14 -7.818 3.373 2.095 1.00 0.00 C ATOM 193 C HIS A 14 -6.699 2.368 2.407 1.00 0.00 C ATOM 194 O HIS A 14 -5.528 2.671 2.266 1.00 0.00 O ATOM 195 CB HIS A 14 -8.541 3.821 3.377 1.00 0.00 C ATOM 196 CG HIS A 14 -7.567 3.901 4.526 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.631 3.036 5.607 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.502 4.732 4.774 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.633 3.364 6.448 1.00 0.00 C ATOM 200 NE2 HIS A 14 -5.915 4.392 5.988 1.00 0.00 N ATOM 0 H HIS A 14 -9.797 2.665 1.698 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.350 4.217 1.589 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.008 4.793 3.219 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.340 3.119 3.617 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.311 2.287 5.741 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.171 5.529 4.125 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.437 2.858 7.381 1.00 0.00 H new ATOM 208 N GLN A 15 -7.057 1.174 2.819 1.00 0.00 N ATOM 209 CA GLN A 15 -6.021 0.140 3.133 1.00 0.00 C ATOM 210 C GLN A 15 -5.183 -0.162 1.885 1.00 0.00 C ATOM 211 O GLN A 15 -3.990 -0.367 1.970 1.00 0.00 O ATOM 212 CB GLN A 15 -6.807 -1.103 3.566 1.00 0.00 C ATOM 213 CG GLN A 15 -7.316 -0.922 5.000 1.00 0.00 C ATOM 214 CD GLN A 15 -6.159 -1.112 5.986 1.00 0.00 C ATOM 215 OE1 GLN A 15 -5.845 -2.222 6.366 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.506 -0.067 6.418 1.00 0.00 N ATOM 0 H GLN A 15 -8.022 0.872 2.951 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.332 0.472 3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.646 -1.267 2.890 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.171 -1.986 3.505 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.749 0.071 5.120 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.107 -1.642 5.209 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.769 0.866 6.100 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.733 -0.184 7.074 1.00 0.00 H new ATOM 225 N ASN A 16 -5.801 -0.180 0.730 1.00 0.00 N ATOM 226 CA ASN A 16 -5.046 -0.460 -0.532 1.00 0.00 C ATOM 227 C ASN A 16 -4.078 0.693 -0.844 1.00 0.00 C ATOM 228 O ASN A 16 -2.918 0.472 -1.135 1.00 0.00 O ATOM 229 CB ASN A 16 -6.118 -0.576 -1.622 1.00 0.00 C ATOM 230 CG ASN A 16 -5.677 -1.599 -2.670 1.00 0.00 C ATOM 231 OD1 ASN A 16 -6.246 -2.667 -2.769 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.680 -1.316 -3.466 1.00 0.00 N ATOM 0 H ASN A 16 -6.799 -0.012 0.606 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.443 -1.365 -0.458 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.068 -0.879 -1.181 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.279 0.394 -2.092 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.381 -1.992 -4.169 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.201 -0.419 -3.384 1.00 0.00 H new ATOM 239 N ILE A 17 -4.547 1.919 -0.784 1.00 0.00 N ATOM 240 CA ILE A 17 -3.653 3.086 -1.076 1.00 0.00 C ATOM 241 C ILE A 17 -2.553 3.184 -0.010 1.00 0.00 C ATOM 242 O ILE A 17 -1.386 3.307 -0.325 1.00 0.00 O ATOM 243 CB ILE A 17 -4.564 4.321 -1.037 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.506 4.302 -2.248 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.712 5.596 -1.081 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.649 5.295 -2.028 1.00 0.00 C ATOM 0 H ILE A 17 -5.509 2.161 -0.546 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.154 2.991 -2.040 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.148 4.305 -0.117 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.956 4.561 -3.153 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.906 3.299 -2.394 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.363 6.470 -1.053 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.042 5.615 -0.222 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.125 5.610 -1.999 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.316 5.279 -2.890 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.206 5.017 -1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.241 6.298 -1.904 1.00 0.00 H new ATOM 258 N VAL A 18 -2.919 3.117 1.249 1.00 0.00 N ATOM 259 CA VAL A 18 -1.894 3.196 2.339 1.00 0.00 C ATOM 260 C VAL A 18 -0.917 2.018 2.225 1.00 0.00 C ATOM 261 O VAL A 18 0.253 2.142 2.541 1.00 0.00 O ATOM 262 CB VAL A 18 -2.691 3.141 3.650 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.760 2.832 4.824 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.359 4.498 3.887 1.00 0.00 C ATOM 0 H VAL A 18 -3.882 3.011 1.568 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.293 4.104 2.284 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.444 2.356 3.576 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.338 2.796 5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.276 1.869 4.661 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.001 3.611 4.901 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.927 4.466 4.817 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.595 5.273 3.955 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.031 4.722 3.059 1.00 0.00 H new ATOM 274 N ASP A 19 -1.386 0.888 1.755 1.00 0.00 N ATOM 275 CA ASP A 19 -0.485 -0.298 1.593 1.00 0.00 C ATOM 276 C ASP A 19 0.605 0.009 0.553 1.00 0.00 C ATOM 277 O ASP A 19 1.678 -0.559 0.582 1.00 0.00 O ATOM 278 CB ASP A 19 -1.393 -1.433 1.109 1.00 0.00 C ATOM 279 CG ASP A 19 -0.570 -2.707 0.912 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.267 -3.352 1.902 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.258 -3.016 -0.227 1.00 0.00 O ATOM 0 H ASP A 19 -2.355 0.735 1.476 1.00 0.00 H new ATOM 0 HA ASP A 19 0.024 -0.561 2.520 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.187 -1.611 1.835 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.874 -1.152 0.172 1.00 0.00 H new ATOM 286 N VAL A 20 0.343 0.913 -0.356 1.00 0.00 N ATOM 287 CA VAL A 20 1.371 1.267 -1.377 1.00 0.00 C ATOM 288 C VAL A 20 2.206 2.451 -0.873 1.00 0.00 C ATOM 289 O VAL A 20 3.371 2.578 -1.189 1.00 0.00 O ATOM 290 CB VAL A 20 0.590 1.649 -2.640 1.00 0.00 C ATOM 291 CG1 VAL A 20 1.575 1.998 -3.758 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.277 0.469 -3.089 1.00 0.00 C ATOM 0 H VAL A 20 -0.538 1.420 -0.434 1.00 0.00 H new ATOM 0 HA VAL A 20 2.058 0.444 -1.576 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.046 2.507 -2.423 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.023 2.270 -4.658 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.197 2.837 -3.446 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.208 1.136 -3.968 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.830 0.745 -3.987 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.360 -0.389 -3.304 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.978 0.210 -2.296 1.00 0.00 H new ATOM 302 N GLN A 21 1.612 3.310 -0.082 1.00 0.00 N ATOM 303 CA GLN A 21 2.360 4.489 0.459 1.00 0.00 C ATOM 304 C GLN A 21 3.417 4.030 1.473 1.00 0.00 C ATOM 305 O GLN A 21 4.518 4.545 1.501 1.00 0.00 O ATOM 306 CB GLN A 21 1.304 5.364 1.144 1.00 0.00 C ATOM 307 CG GLN A 21 0.945 6.545 0.238 1.00 0.00 C ATOM 308 CD GLN A 21 1.805 7.757 0.607 1.00 0.00 C ATOM 309 OE1 GLN A 21 1.423 8.558 1.436 1.00 0.00 O ATOM 310 NE2 GLN A 21 2.960 7.927 0.022 1.00 0.00 N ATOM 0 H GLN A 21 0.638 3.246 0.214 1.00 0.00 H new ATOM 0 HA GLN A 21 2.886 5.032 -0.326 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.413 4.774 1.359 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.683 5.728 2.099 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.106 6.277 -0.806 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.112 6.790 0.345 1.00 0.00 H new ATOM 0 HE21 GLN A 21 3.283 7.255 -0.675 1.00 0.00 H new ATOM 0 HE22 GLN A 21 3.540 8.731 0.262 1.00 0.00 H new ATOM 319 N TYR A 22 3.094 3.065 2.303 1.00 0.00 N ATOM 320 CA TYR A 22 4.089 2.574 3.307 1.00 0.00 C ATOM 321 C TYR A 22 5.250 1.853 2.594 1.00 0.00 C ATOM 322 O TYR A 22 6.376 1.873 3.056 1.00 0.00 O ATOM 323 CB TYR A 22 3.296 1.628 4.240 1.00 0.00 C ATOM 324 CG TYR A 22 3.559 0.174 3.901 1.00 0.00 C ATOM 325 CD1 TYR A 22 4.757 -0.438 4.293 1.00 0.00 C ATOM 326 CD2 TYR A 22 2.601 -0.558 3.196 1.00 0.00 C ATOM 327 CE1 TYR A 22 4.992 -1.780 3.977 1.00 0.00 C ATOM 328 CE2 TYR A 22 2.836 -1.900 2.879 1.00 0.00 C ATOM 329 CZ TYR A 22 4.032 -2.512 3.270 1.00 0.00 C ATOM 330 OH TYR A 22 4.265 -3.837 2.959 1.00 0.00 O ATOM 0 H TYR A 22 2.187 2.599 2.328 1.00 0.00 H new ATOM 0 HA TYR A 22 4.546 3.382 3.878 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.574 1.818 5.277 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.230 1.837 4.153 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.499 0.126 4.839 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.677 -0.087 2.895 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.915 -2.252 4.279 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.094 -2.464 2.333 1.00 0.00 H new ATOM 0 HH TYR A 22 3.498 -4.197 2.467 1.00 0.00 H new ATOM 340 N MET A 23 4.980 1.222 1.474 1.00 0.00 N ATOM 341 CA MET A 23 6.062 0.502 0.732 1.00 0.00 C ATOM 342 C MET A 23 6.824 1.469 -0.185 1.00 0.00 C ATOM 343 O MET A 23 8.033 1.404 -0.294 1.00 0.00 O ATOM 344 CB MET A 23 5.338 -0.563 -0.096 1.00 0.00 C ATOM 345 CG MET A 23 6.290 -1.727 -0.379 1.00 0.00 C ATOM 346 SD MET A 23 5.363 -3.098 -1.113 1.00 0.00 S ATOM 347 CE MET A 23 5.851 -4.367 0.081 1.00 0.00 C ATOM 0 H MET A 23 4.057 1.176 1.043 1.00 0.00 H new ATOM 0 HA MET A 23 6.798 0.065 1.407 1.00 0.00 H new ATOM 0 HB2 MET A 23 4.459 -0.921 0.441 1.00 0.00 H new ATOM 0 HB3 MET A 23 4.985 -0.132 -1.033 1.00 0.00 H new ATOM 0 HG2 MET A 23 7.083 -1.407 -1.055 1.00 0.00 H new ATOM 0 HG3 MET A 23 6.770 -2.051 0.544 1.00 0.00 H new ATOM 0 HE1 MET A 23 5.085 -5.141 0.122 1.00 0.00 H new ATOM 0 HE2 MET A 23 6.799 -4.810 -0.226 1.00 0.00 H new ATOM 0 HE3 MET A 23 5.964 -3.915 1.067 1.00 0.00 H new ATOM 357 N TYR A 24 6.127 2.363 -0.848 1.00 0.00 N ATOM 358 CA TYR A 24 6.815 3.332 -1.762 1.00 0.00 C ATOM 359 C TYR A 24 7.001 4.698 -1.077 1.00 0.00 C ATOM 360 O TYR A 24 7.104 5.719 -1.734 1.00 0.00 O ATOM 361 CB TYR A 24 5.885 3.459 -2.974 1.00 0.00 C ATOM 362 CG TYR A 24 6.248 2.413 -4.002 1.00 0.00 C ATOM 363 CD1 TYR A 24 5.896 1.073 -3.791 1.00 0.00 C ATOM 364 CD2 TYR A 24 6.935 2.782 -5.164 1.00 0.00 C ATOM 365 CE1 TYR A 24 6.233 0.104 -4.742 1.00 0.00 C ATOM 366 CE2 TYR A 24 7.271 1.811 -6.115 1.00 0.00 C ATOM 367 CZ TYR A 24 6.919 0.473 -5.904 1.00 0.00 C ATOM 368 OH TYR A 24 7.251 -0.483 -6.841 1.00 0.00 O ATOM 0 H TYR A 24 5.113 2.463 -0.796 1.00 0.00 H new ATOM 0 HA TYR A 24 7.812 2.990 -2.041 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.848 3.334 -2.664 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.970 4.455 -3.408 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.365 0.789 -2.895 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.206 3.815 -5.327 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.964 -0.929 -4.579 1.00 0.00 H new ATOM 0 HE2 TYR A 24 7.802 2.095 -7.012 1.00 0.00 H new ATOM 0 HH TYR A 24 7.723 -0.059 -7.588 1.00 0.00 H new ATOM 378 N GLY A 25 7.051 4.727 0.233 1.00 0.00 N ATOM 379 CA GLY A 25 7.235 6.024 0.956 1.00 0.00 C ATOM 380 C GLY A 25 8.730 6.328 1.110 1.00 0.00 C ATOM 381 O GLY A 25 9.141 7.474 1.075 1.00 0.00 O ATOM 0 H GLY A 25 6.972 3.906 0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.746 6.829 0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.762 5.974 1.937 1.00 0.00 H new ATOM 385 N LEU A 26 9.544 5.308 1.281 1.00 0.00 N ATOM 386 CA LEU A 26 11.024 5.511 1.441 1.00 0.00 C ATOM 387 C LEU A 26 11.337 6.408 2.655 1.00 0.00 C ATOM 388 O LEU A 26 12.367 7.056 2.705 1.00 0.00 O ATOM 389 CB LEU A 26 11.491 6.176 0.134 1.00 0.00 C ATOM 390 CG LEU A 26 12.278 5.172 -0.718 1.00 0.00 C ATOM 391 CD1 LEU A 26 13.512 4.691 0.051 1.00 0.00 C ATOM 392 CD2 LEU A 26 11.386 3.972 -1.058 1.00 0.00 C ATOM 0 H LEU A 26 9.242 4.334 1.317 1.00 0.00 H new ATOM 0 HA LEU A 26 11.538 4.567 1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.630 6.542 -0.425 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.115 7.041 0.360 1.00 0.00 H new ATOM 0 HG LEU A 26 12.597 5.659 -1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.066 3.978 -0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 26 14.151 5.543 0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.199 4.209 0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 26 11.948 3.261 -1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.061 3.488 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.514 4.313 -1.616 1.00 0.00 H new ATOM 404 N SER A 27 10.462 6.443 3.634 1.00 0.00 N ATOM 405 CA SER A 27 10.711 7.292 4.843 1.00 0.00 C ATOM 406 C SER A 27 11.667 6.584 5.821 1.00 0.00 C ATOM 407 O SER A 27 12.683 7.143 6.186 1.00 0.00 O ATOM 408 CB SER A 27 9.336 7.503 5.484 1.00 0.00 C ATOM 409 OG SER A 27 8.754 8.693 4.966 1.00 0.00 O ATOM 0 H SER A 27 9.586 5.920 3.647 1.00 0.00 H new ATOM 0 HA SER A 27 11.183 8.239 4.580 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.691 6.649 5.278 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.434 7.574 6.567 1.00 0.00 H new ATOM 0 HG SER A 27 7.873 8.830 5.373 1.00 0.00 H new ATOM 415 N PRO A 28 11.324 5.372 6.219 1.00 0.00 N ATOM 416 CA PRO A 28 12.192 4.614 7.163 1.00 0.00 C ATOM 417 C PRO A 28 13.499 4.172 6.483 1.00 0.00 C ATOM 418 O PRO A 28 14.427 3.740 7.139 1.00 0.00 O ATOM 419 CB PRO A 28 11.338 3.410 7.553 1.00 0.00 C ATOM 420 CG PRO A 28 10.381 3.232 6.419 1.00 0.00 C ATOM 421 CD PRO A 28 10.129 4.600 5.842 1.00 0.00 C ATOM 0 HA PRO A 28 12.499 5.209 8.023 1.00 0.00 H new ATOM 0 HB2 PRO A 28 11.951 2.520 7.695 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.811 3.587 8.490 1.00 0.00 H new ATOM 0 HG2 PRO A 28 10.797 2.565 5.664 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.451 2.781 6.765 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.005 4.560 4.760 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.222 5.044 6.251 1.00 0.00 H new ATOM 429 N ALA A 29 13.582 4.285 5.181 1.00 0.00 N ATOM 430 CA ALA A 29 14.833 3.882 4.470 1.00 0.00 C ATOM 431 C ALA A 29 15.793 5.075 4.360 1.00 0.00 C ATOM 432 O ALA A 29 16.995 4.901 4.289 1.00 0.00 O ATOM 433 CB ALA A 29 14.377 3.428 3.083 1.00 0.00 C ATOM 0 H ALA A 29 12.838 4.639 4.580 1.00 0.00 H new ATOM 0 HA ALA A 29 15.369 3.094 4.999 1.00 0.00 H new ATOM 0 HB1 ALA A 29 15.243 3.116 2.499 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.686 2.591 3.183 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.877 4.253 2.576 1.00 0.00 H new ATOM 439 N ILE A 30 15.277 6.280 4.346 1.00 0.00 N ATOM 440 CA ILE A 30 16.165 7.480 4.242 1.00 0.00 C ATOM 441 C ILE A 30 16.276 8.180 5.602 1.00 0.00 C ATOM 442 O ILE A 30 17.351 8.552 6.031 1.00 0.00 O ATOM 443 CB ILE A 30 15.485 8.394 3.212 1.00 0.00 C ATOM 444 CG1 ILE A 30 15.442 7.695 1.844 1.00 0.00 C ATOM 445 CG2 ILE A 30 16.262 9.710 3.088 1.00 0.00 C ATOM 446 CD1 ILE A 30 16.865 7.391 1.362 1.00 0.00 C ATOM 0 H ILE A 30 14.279 6.484 4.402 1.00 0.00 H new ATOM 0 HA ILE A 30 17.179 7.217 3.941 1.00 0.00 H new ATOM 0 HB ILE A 30 14.468 8.605 3.543 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.869 6.770 1.917 1.00 0.00 H new ATOM 0 HG13 ILE A 30 14.932 8.329 1.119 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.774 10.353 2.356 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.283 10.212 4.055 1.00 0.00 H new ATOM 0 HG23 ILE A 30 17.282 9.501 2.765 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.823 6.896 0.392 1.00 0.00 H new ATOM 0 HD12 ILE A 30 17.425 8.322 1.270 1.00 0.00 H new ATOM 0 HD13 ILE A 30 17.361 6.739 2.081 1.00 0.00 H new ATOM 458 N THR A 31 15.171 8.360 6.275 1.00 0.00 N ATOM 459 CA THR A 31 15.194 9.040 7.609 1.00 0.00 C ATOM 460 C THR A 31 15.855 8.144 8.668 1.00 0.00 C ATOM 461 O THR A 31 16.532 8.627 9.554 1.00 0.00 O ATOM 462 CB THR A 31 13.720 9.295 7.959 1.00 0.00 C ATOM 463 OG1 THR A 31 13.073 9.937 6.865 1.00 0.00 O ATOM 464 CG2 THR A 31 13.631 10.186 9.201 1.00 0.00 C ATOM 0 H THR A 31 14.247 8.065 5.959 1.00 0.00 H new ATOM 0 HA THR A 31 15.772 9.964 7.581 1.00 0.00 H new ATOM 0 HB THR A 31 13.229 8.343 8.162 1.00 0.00 H new ATOM 0 HG1 THR A 31 12.703 9.260 6.261 1.00 0.00 H new ATOM 0 HG21 THR A 31 12.584 10.365 9.446 1.00 0.00 H new ATOM 0 HG22 THR A 31 14.121 9.691 10.040 1.00 0.00 H new ATOM 0 HG23 THR A 31 14.125 11.137 9.002 1.00 0.00 H new ATOM 472 N LYS A 32 15.678 6.845 8.581 1.00 0.00 N ATOM 473 CA LYS A 32 16.316 5.937 9.586 1.00 0.00 C ATOM 474 C LYS A 32 17.717 5.506 9.117 1.00 0.00 C ATOM 475 O LYS A 32 18.282 4.557 9.629 1.00 0.00 O ATOM 476 CB LYS A 32 15.383 4.725 9.690 1.00 0.00 C ATOM 477 CG LYS A 32 15.341 4.231 11.140 1.00 0.00 C ATOM 478 CD LYS A 32 14.453 2.987 11.232 1.00 0.00 C ATOM 479 CE LYS A 32 14.504 2.422 12.657 1.00 0.00 C ATOM 480 NZ LYS A 32 13.250 2.895 13.312 1.00 0.00 N ATOM 0 H LYS A 32 15.124 6.379 7.863 1.00 0.00 H new ATOM 0 HA LYS A 32 16.448 6.429 10.549 1.00 0.00 H new ATOM 0 HB2 LYS A 32 14.381 4.996 9.358 1.00 0.00 H new ATOM 0 HB3 LYS A 32 15.732 3.928 9.034 1.00 0.00 H new ATOM 0 HG2 LYS A 32 16.348 3.998 11.485 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.955 5.015 11.791 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.426 3.240 10.967 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.790 2.234 10.519 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.556 1.333 12.647 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.385 2.779 13.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.217 2.546 14.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.230 3.935 13.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.427 2.534 12.788 1.00 0.00 H new ATOM 494 N TYR A 33 18.284 6.201 8.157 1.00 0.00 N ATOM 495 CA TYR A 33 19.647 5.843 7.663 1.00 0.00 C ATOM 496 C TYR A 33 20.661 6.908 8.103 1.00 0.00 C ATOM 497 O TYR A 33 21.765 6.594 8.501 1.00 0.00 O ATOM 498 CB TYR A 33 19.523 5.810 6.138 1.00 0.00 C ATOM 499 CG TYR A 33 20.294 4.631 5.592 1.00 0.00 C ATOM 500 CD1 TYR A 33 21.657 4.761 5.299 1.00 0.00 C ATOM 501 CD2 TYR A 33 19.646 3.409 5.382 1.00 0.00 C ATOM 502 CE1 TYR A 33 22.371 3.668 4.796 1.00 0.00 C ATOM 503 CE2 TYR A 33 20.360 2.316 4.879 1.00 0.00 C ATOM 504 CZ TYR A 33 21.722 2.445 4.586 1.00 0.00 C ATOM 505 OH TYR A 33 22.426 1.368 4.091 1.00 0.00 O ATOM 0 H TYR A 33 17.856 7.004 7.695 1.00 0.00 H new ATOM 0 HA TYR A 33 19.995 4.889 8.059 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.474 5.736 5.850 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.906 6.737 5.712 1.00 0.00 H new ATOM 0 HD1 TYR A 33 22.157 5.705 5.461 1.00 0.00 H new ATOM 0 HD2 TYR A 33 18.595 3.309 5.608 1.00 0.00 H new ATOM 0 HE1 TYR A 33 23.422 3.767 4.570 1.00 0.00 H new ATOM 0 HE2 TYR A 33 19.860 1.373 4.717 1.00 0.00 H new ATOM 0 HH TYR A 33 21.827 0.597 4.006 1.00 0.00 H new ATOM 515 N VAL A 34 20.289 8.165 8.037 1.00 0.00 N ATOM 516 CA VAL A 34 21.225 9.255 8.453 1.00 0.00 C ATOM 517 C VAL A 34 20.758 9.871 9.781 1.00 0.00 C ATOM 518 O VAL A 34 19.885 10.719 9.810 1.00 0.00 O ATOM 519 CB VAL A 34 21.164 10.286 7.319 1.00 0.00 C ATOM 520 CG1 VAL A 34 21.996 11.518 7.689 1.00 0.00 C ATOM 521 CG2 VAL A 34 21.723 9.666 6.035 1.00 0.00 C ATOM 0 H VAL A 34 19.376 8.482 7.712 1.00 0.00 H new ATOM 0 HA VAL A 34 22.241 8.894 8.614 1.00 0.00 H new ATOM 0 HB VAL A 34 20.127 10.584 7.163 1.00 0.00 H new ATOM 0 HG11 VAL A 34 21.948 12.246 6.879 1.00 0.00 H new ATOM 0 HG12 VAL A 34 21.600 11.964 8.601 1.00 0.00 H new ATOM 0 HG13 VAL A 34 23.033 11.222 7.850 1.00 0.00 H new ATOM 0 HG21 VAL A 34 21.680 10.398 5.229 1.00 0.00 H new ATOM 0 HG22 VAL A 34 22.758 9.365 6.197 1.00 0.00 H new ATOM 0 HG23 VAL A 34 21.129 8.793 5.764 1.00 0.00 H new ATOM 531 N VAL A 35 21.338 9.448 10.875 1.00 0.00 N ATOM 532 CA VAL A 35 20.938 10.001 12.207 1.00 0.00 C ATOM 533 C VAL A 35 22.186 10.481 12.964 1.00 0.00 C ATOM 534 O VAL A 35 22.536 9.959 14.007 1.00 0.00 O ATOM 535 CB VAL A 35 20.256 8.839 12.946 1.00 0.00 C ATOM 536 CG1 VAL A 35 19.662 9.346 14.264 1.00 0.00 C ATOM 537 CG2 VAL A 35 19.133 8.258 12.079 1.00 0.00 C ATOM 0 H VAL A 35 22.073 8.742 10.905 1.00 0.00 H new ATOM 0 HA VAL A 35 20.269 10.857 12.119 1.00 0.00 H new ATOM 0 HB VAL A 35 20.996 8.065 13.150 1.00 0.00 H new ATOM 0 HG11 VAL A 35 19.179 8.521 14.787 1.00 0.00 H new ATOM 0 HG12 VAL A 35 20.457 9.755 14.888 1.00 0.00 H new ATOM 0 HG13 VAL A 35 18.927 10.124 14.057 1.00 0.00 H new ATOM 0 HG21 VAL A 35 18.653 7.435 12.608 1.00 0.00 H new ATOM 0 HG22 VAL A 35 18.396 9.034 11.870 1.00 0.00 H new ATOM 0 HG23 VAL A 35 19.550 7.892 11.141 1.00 0.00 H new ATOM 547 N ARG A 36 22.857 11.472 12.436 1.00 0.00 N ATOM 548 CA ARG A 36 24.085 11.999 13.107 1.00 0.00 C ATOM 549 C ARG A 36 24.060 13.532 13.132 1.00 0.00 C ATOM 550 O ARG A 36 23.820 14.123 12.090 1.00 0.00 O ATOM 551 CB ARG A 36 25.253 11.492 12.255 1.00 0.00 C ATOM 552 CG ARG A 36 25.686 10.109 12.748 1.00 0.00 C ATOM 553 CD ARG A 36 26.739 9.532 11.797 1.00 0.00 C ATOM 554 NE ARG A 36 26.184 8.221 11.352 1.00 0.00 N ATOM 555 CZ ARG A 36 26.866 7.123 11.547 1.00 0.00 C ATOM 556 NH1 ARG A 36 26.745 6.470 12.673 1.00 0.00 N ATOM 557 NH2 ARG A 36 27.668 6.681 10.614 1.00 0.00 N ATOM 558 OXT ARG A 36 24.282 14.089 14.194 1.00 0.00 O ATOM 0 H ARG A 36 22.607 11.941 11.566 1.00 0.00 H new ATOM 0 HA ARG A 36 24.164 11.668 14.142 1.00 0.00 H new ATOM 0 HB2 ARG A 36 24.956 11.439 11.208 1.00 0.00 H new ATOM 0 HB3 ARG A 36 26.089 12.189 12.315 1.00 0.00 H new ATOM 0 HG2 ARG A 36 26.093 10.182 13.757 1.00 0.00 H new ATOM 0 HG3 ARG A 36 24.824 9.444 12.800 1.00 0.00 H new ATOM 0 HD2 ARG A 36 26.911 10.196 10.949 1.00 0.00 H new ATOM 0 HD3 ARG A 36 27.697 9.404 12.301 1.00 0.00 H new ATOM 0 HE ARG A 36 25.273 8.181 10.896 1.00 0.00 H new ATOM 0 HH11 ARG A 36 26.119 6.817 13.399 1.00 0.00 H new ATOM 0 HH12 ARG A 36 27.277 5.613 12.825 1.00 0.00 H new ATOM 0 HH21 ARG A 36 27.760 7.193 9.736 1.00 0.00 H new ATOM 0 HH22 ARG A 36 28.201 5.825 10.764 1.00 0.00 H new TER 572 ARG A 36