USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 333 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 10 TYR OH : rot 180:sc= 0.192 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 166:sc= 0.407 (180deg=0.0101) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -23:sc= 0.229 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 24 THR OG1 : rot -110:sc= -0.653 USER MOD Single : A 26 LYS NZ :NH3+ -130:sc= -0.209 (180deg=-1.04) USER MOD Single : A 27 ASN : amide:sc= -0.448 K(o=-0.45,f=-3.3) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 2 -0.706 -11.992 2.944 1.00 0.00 N ATOM 2 CA ILE A 2 -1.967 -11.681 2.192 1.00 0.00 C ATOM 3 C ILE A 2 -1.641 -11.127 0.811 1.00 0.00 C ATOM 4 O ILE A 2 -0.492 -10.960 0.455 1.00 0.00 O ATOM 5 CB ILE A 2 -2.799 -10.614 2.992 1.00 0.00 C ATOM 6 CG1 ILE A 2 -1.911 -9.832 3.957 1.00 0.00 C ATOM 7 CG2 ILE A 2 -3.880 -11.342 3.810 1.00 0.00 C ATOM 8 CD1 ILE A 2 -0.888 -9.017 3.157 1.00 0.00 C ATOM 0 HA ILE A 2 -2.544 -12.599 2.078 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.243 -9.918 2.280 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.519 -9.170 4.573 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.399 -10.516 4.634 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.465 -10.613 4.370 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.536 -11.893 3.137 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.406 -12.036 4.503 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.252 -8.457 3.843 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.273 -9.690 2.560 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.410 -8.323 2.499 1.00 0.00 H new ATOM 20 N ALA A 3 -2.672 -10.839 0.068 1.00 0.00 N ATOM 21 CA ALA A 3 -2.461 -10.296 -1.295 1.00 0.00 C ATOM 22 C ALA A 3 -1.462 -11.157 -2.073 1.00 0.00 C ATOM 23 O ALA A 3 -0.927 -12.111 -1.549 1.00 0.00 O ATOM 24 CB ALA A 3 -1.901 -8.871 -1.163 1.00 0.00 C ATOM 0 H ALA A 3 -3.646 -10.957 0.347 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.408 -10.295 -1.834 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.738 -8.451 -2.155 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.612 -8.250 -0.618 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.956 -8.900 -0.621 1.00 0.00 H new ATOM 30 N MET A 4 -1.235 -10.805 -3.313 1.00 0.00 N ATOM 31 CA MET A 4 -0.273 -11.596 -4.133 1.00 0.00 C ATOM 32 C MET A 4 1.185 -11.202 -3.782 1.00 0.00 C ATOM 33 O MET A 4 1.416 -10.131 -3.265 1.00 0.00 O ATOM 34 CB MET A 4 -0.535 -11.257 -5.627 1.00 0.00 C ATOM 35 CG MET A 4 -1.637 -12.167 -6.180 1.00 0.00 C ATOM 36 SD MET A 4 -2.185 -11.868 -7.881 1.00 0.00 S ATOM 37 CE MET A 4 -2.778 -13.542 -8.232 1.00 0.00 C ATOM 0 H MET A 4 -1.669 -10.013 -3.787 1.00 0.00 H new ATOM 0 HA MET A 4 -0.407 -12.660 -3.937 1.00 0.00 H new ATOM 0 HB2 MET A 4 -0.830 -10.212 -5.726 1.00 0.00 H new ATOM 0 HB3 MET A 4 0.380 -11.386 -6.205 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.288 -13.198 -6.114 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.505 -12.082 -5.526 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.167 -13.584 -9.249 1.00 0.00 H new ATOM 0 HE2 MET A 4 -1.955 -14.249 -8.129 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.570 -13.802 -7.530 1.00 0.00 H new ATOM 47 N PRO A 5 2.151 -12.098 -4.051 1.00 0.00 N ATOM 48 CA PRO A 5 3.558 -11.801 -3.753 1.00 0.00 C ATOM 49 C PRO A 5 4.094 -10.697 -4.701 1.00 0.00 C ATOM 50 O PRO A 5 4.954 -10.936 -5.528 1.00 0.00 O ATOM 51 CB PRO A 5 4.307 -13.154 -3.994 1.00 0.00 C ATOM 52 CG PRO A 5 3.304 -14.101 -4.730 1.00 0.00 C ATOM 53 CD PRO A 5 1.901 -13.450 -4.607 1.00 0.00 C ATOM 0 HA PRO A 5 3.698 -11.429 -2.738 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.203 -12.998 -4.595 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.629 -13.591 -3.049 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.584 -14.222 -5.777 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.310 -15.094 -4.281 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.407 -13.392 -5.577 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.252 -14.032 -3.952 1.00 0.00 H new ATOM 61 N SER A 6 3.567 -9.511 -4.554 1.00 0.00 N ATOM 62 CA SER A 6 4.020 -8.394 -5.420 1.00 0.00 C ATOM 63 C SER A 6 3.484 -7.065 -4.901 1.00 0.00 C ATOM 64 O SER A 6 3.964 -6.012 -5.272 1.00 0.00 O ATOM 65 CB SER A 6 3.481 -8.626 -6.841 1.00 0.00 C ATOM 66 OG SER A 6 4.088 -7.600 -7.615 1.00 0.00 O ATOM 0 H SER A 6 2.846 -9.272 -3.874 1.00 0.00 H new ATOM 0 HA SER A 6 5.109 -8.360 -5.420 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.748 -9.616 -7.212 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.394 -8.557 -6.871 1.00 0.00 H new ATOM 0 HG SER A 6 4.342 -6.856 -7.030 1.00 0.00 H new ATOM 72 N VAL A 7 2.488 -7.140 -4.047 1.00 0.00 N ATOM 73 CA VAL A 7 1.900 -5.893 -3.485 1.00 0.00 C ATOM 74 C VAL A 7 2.642 -5.485 -2.220 1.00 0.00 C ATOM 75 O VAL A 7 3.368 -4.513 -2.210 1.00 0.00 O ATOM 76 CB VAL A 7 0.426 -6.171 -3.129 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.164 -4.957 -2.397 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.364 -6.410 -4.418 1.00 0.00 C ATOM 0 H VAL A 7 2.063 -8.008 -3.720 1.00 0.00 H new ATOM 0 HA VAL A 7 1.979 -5.090 -4.218 1.00 0.00 H new ATOM 0 HB VAL A 7 0.366 -7.049 -2.486 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.206 -5.155 -2.146 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.401 -4.773 -1.483 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.106 -4.080 -3.042 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.408 -6.607 -4.174 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.301 -5.526 -5.053 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.053 -7.267 -4.947 1.00 0.00 H new ATOM 88 N ARG A 8 2.446 -6.233 -1.171 1.00 0.00 N ATOM 89 CA ARG A 8 3.136 -5.893 0.092 1.00 0.00 C ATOM 90 C ARG A 8 4.642 -5.909 -0.123 1.00 0.00 C ATOM 91 O ARG A 8 5.373 -5.208 0.545 1.00 0.00 O ATOM 92 CB ARG A 8 2.775 -6.949 1.155 1.00 0.00 C ATOM 93 CG ARG A 8 3.316 -6.499 2.535 1.00 0.00 C ATOM 94 CD ARG A 8 3.331 -7.701 3.496 1.00 0.00 C ATOM 95 NE ARG A 8 4.109 -7.337 4.722 1.00 0.00 N ATOM 96 CZ ARG A 8 3.592 -6.515 5.602 1.00 0.00 C ATOM 97 NH1 ARG A 8 2.300 -6.326 5.616 1.00 0.00 N ATOM 98 NH2 ARG A 8 4.390 -5.915 6.444 1.00 0.00 N ATOM 0 H ARG A 8 1.844 -7.055 -1.138 1.00 0.00 H new ATOM 0 HA ARG A 8 2.826 -4.901 0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.694 -7.079 1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.201 -7.915 0.883 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.322 -6.092 2.428 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.691 -5.703 2.941 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.312 -7.980 3.766 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.780 -8.567 3.009 1.00 0.00 H new ATOM 0 HE ARG A 8 5.039 -7.728 4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.706 -6.816 4.947 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.885 -5.689 6.296 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.394 -6.090 6.408 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.009 -5.271 7.137 1.00 0.00 H new ATOM 112 N LYS A 9 5.081 -6.700 -1.063 1.00 0.00 N ATOM 113 CA LYS A 9 6.526 -6.772 -1.330 1.00 0.00 C ATOM 114 C LYS A 9 7.038 -5.408 -1.751 1.00 0.00 C ATOM 115 O LYS A 9 8.069 -4.961 -1.294 1.00 0.00 O ATOM 116 CB LYS A 9 6.755 -7.781 -2.476 1.00 0.00 C ATOM 117 CG LYS A 9 5.875 -9.036 -2.275 1.00 0.00 C ATOM 118 CD LYS A 9 6.167 -9.693 -0.911 1.00 0.00 C ATOM 119 CE LYS A 9 7.665 -10.031 -0.796 1.00 0.00 C ATOM 120 NZ LYS A 9 7.859 -11.198 0.109 1.00 0.00 N ATOM 0 H LYS A 9 4.496 -7.294 -1.651 1.00 0.00 H new ATOM 0 HA LYS A 9 7.057 -7.088 -0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.520 -7.314 -3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.806 -8.068 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.822 -8.761 -2.334 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.063 -9.751 -3.076 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.875 -9.020 -0.105 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.572 -10.600 -0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.072 -10.254 -1.782 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.212 -9.169 -0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.873 -11.418 0.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.487 -10.971 1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.352 -12.022 -0.273 1.00 0.00 H new ATOM 134 N TYR A 10 6.311 -4.771 -2.619 1.00 0.00 N ATOM 135 CA TYR A 10 6.736 -3.442 -3.075 1.00 0.00 C ATOM 136 C TYR A 10 6.903 -2.524 -1.866 1.00 0.00 C ATOM 137 O TYR A 10 7.895 -1.839 -1.727 1.00 0.00 O ATOM 138 CB TYR A 10 5.638 -2.904 -4.022 1.00 0.00 C ATOM 139 CG TYR A 10 5.686 -1.383 -4.086 1.00 0.00 C ATOM 140 CD1 TYR A 10 6.500 -0.743 -4.989 1.00 0.00 C ATOM 141 CD2 TYR A 10 4.912 -0.641 -3.233 1.00 0.00 C ATOM 142 CE1 TYR A 10 6.536 0.635 -5.039 1.00 0.00 C ATOM 143 CE2 TYR A 10 4.942 0.728 -3.276 1.00 0.00 C ATOM 144 CZ TYR A 10 5.755 1.383 -4.181 1.00 0.00 C ATOM 145 OH TYR A 10 5.781 2.760 -4.233 1.00 0.00 O ATOM 0 H TYR A 10 5.443 -5.119 -3.027 1.00 0.00 H new ATOM 0 HA TYR A 10 7.690 -3.489 -3.600 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.775 -3.320 -5.020 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.658 -3.228 -3.673 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.115 -1.322 -5.663 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.272 -1.140 -2.520 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.178 1.131 -5.752 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.326 1.299 -2.598 1.00 0.00 H new ATOM 0 HH TYR A 10 5.170 3.124 -3.559 1.00 0.00 H new ATOM 155 N ALA A 11 5.922 -2.530 -1.029 1.00 0.00 N ATOM 156 CA ALA A 11 5.986 -1.680 0.175 1.00 0.00 C ATOM 157 C ALA A 11 7.270 -1.936 0.935 1.00 0.00 C ATOM 158 O ALA A 11 7.952 -1.019 1.352 1.00 0.00 O ATOM 159 CB ALA A 11 4.791 -2.040 1.080 1.00 0.00 C ATOM 0 H ALA A 11 5.074 -3.089 -1.125 1.00 0.00 H new ATOM 0 HA ALA A 11 5.954 -0.630 -0.118 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.816 -1.424 1.979 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.860 -1.860 0.542 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.850 -3.092 1.360 1.00 0.00 H new ATOM 165 N ARG A 12 7.575 -3.181 1.101 1.00 0.00 N ATOM 166 CA ARG A 12 8.806 -3.544 1.830 1.00 0.00 C ATOM 167 C ARG A 12 10.034 -2.981 1.126 1.00 0.00 C ATOM 168 O ARG A 12 10.931 -2.455 1.757 1.00 0.00 O ATOM 169 CB ARG A 12 8.916 -5.074 1.864 1.00 0.00 C ATOM 170 CG ARG A 12 7.751 -5.654 2.688 1.00 0.00 C ATOM 171 CD ARG A 12 7.972 -5.386 4.191 1.00 0.00 C ATOM 172 NE ARG A 12 7.244 -6.426 4.973 1.00 0.00 N ATOM 173 CZ ARG A 12 7.722 -7.642 5.026 1.00 0.00 C ATOM 174 NH1 ARG A 12 8.579 -7.939 5.962 1.00 0.00 N ATOM 175 NH2 ARG A 12 7.327 -8.516 4.139 1.00 0.00 N ATOM 0 H ARG A 12 7.022 -3.968 0.761 1.00 0.00 H new ATOM 0 HA ARG A 12 8.759 -3.132 2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.893 -5.474 0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.869 -5.371 2.302 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.811 -5.206 2.366 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.670 -6.726 2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.036 -5.411 4.427 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.610 -4.392 4.455 1.00 0.00 H new ATOM 0 HE ARG A 12 6.381 -6.191 5.462 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.865 -7.229 6.636 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.964 -8.882 6.021 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.656 -8.245 3.420 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.690 -9.469 4.165 1.00 0.00 H new ATOM 189 N GLU A 13 10.053 -3.104 -0.174 1.00 0.00 N ATOM 190 CA GLU A 13 11.214 -2.582 -0.942 1.00 0.00 C ATOM 191 C GLU A 13 11.421 -1.094 -0.681 1.00 0.00 C ATOM 192 O GLU A 13 12.494 -0.674 -0.289 1.00 0.00 O ATOM 193 CB GLU A 13 10.936 -2.786 -2.442 1.00 0.00 C ATOM 194 CG GLU A 13 11.054 -4.274 -2.777 1.00 0.00 C ATOM 195 CD GLU A 13 12.526 -4.687 -2.732 1.00 0.00 C ATOM 196 OE1 GLU A 13 13.214 -4.347 -3.682 1.00 0.00 O ATOM 197 OE2 GLU A 13 12.881 -5.319 -1.752 1.00 0.00 O ATOM 0 H GLU A 13 9.319 -3.541 -0.732 1.00 0.00 H new ATOM 0 HA GLU A 13 12.111 -3.117 -0.630 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.939 -2.422 -2.692 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.644 -2.210 -3.037 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.477 -4.865 -2.066 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.639 -4.470 -3.766 1.00 0.00 H new ATOM 204 N LYS A 14 10.392 -0.321 -0.900 1.00 0.00 N ATOM 205 CA LYS A 14 10.515 1.139 -0.671 1.00 0.00 C ATOM 206 C LYS A 14 10.596 1.447 0.819 1.00 0.00 C ATOM 207 O LYS A 14 11.632 1.842 1.317 1.00 0.00 O ATOM 208 CB LYS A 14 9.268 1.833 -1.256 1.00 0.00 C ATOM 209 CG LYS A 14 9.162 1.527 -2.764 1.00 0.00 C ATOM 210 CD LYS A 14 10.158 2.403 -3.552 1.00 0.00 C ATOM 211 CE LYS A 14 9.818 2.338 -5.049 1.00 0.00 C ATOM 212 NZ LYS A 14 8.675 3.245 -5.363 1.00 0.00 N ATOM 0 H LYS A 14 9.479 -0.638 -1.225 1.00 0.00 H new ATOM 0 HA LYS A 14 11.424 1.499 -1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.372 1.487 -0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.331 2.910 -1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.370 0.473 -2.945 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.146 1.715 -3.111 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.110 3.434 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.177 2.056 -3.384 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.689 2.623 -5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.565 1.315 -5.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.608 3.375 -6.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.792 2.826 -5.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.828 4.167 -4.907 1.00 0.00 H new ATOM 226 N GLY A 15 9.495 1.260 1.509 1.00 0.00 N ATOM 227 CA GLY A 15 9.477 1.536 2.982 1.00 0.00 C ATOM 228 C GLY A 15 8.186 2.259 3.369 1.00 0.00 C ATOM 229 O GLY A 15 8.202 3.422 3.719 1.00 0.00 O ATOM 0 H GLY A 15 8.612 0.930 1.118 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.558 0.601 3.536 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.339 2.144 3.256 1.00 0.00 H new ATOM 233 N VAL A 16 7.089 1.545 3.297 1.00 0.00 N ATOM 234 CA VAL A 16 5.771 2.159 3.654 1.00 0.00 C ATOM 235 C VAL A 16 4.874 1.130 4.338 1.00 0.00 C ATOM 236 O VAL A 16 4.681 0.039 3.836 1.00 0.00 O ATOM 237 CB VAL A 16 5.096 2.639 2.340 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.599 2.911 2.578 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.763 3.937 1.877 1.00 0.00 C ATOM 0 H VAL A 16 7.049 0.568 3.008 1.00 0.00 H new ATOM 0 HA VAL A 16 5.924 2.993 4.339 1.00 0.00 H new ATOM 0 HB VAL A 16 5.206 1.863 1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.138 3.247 1.649 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.112 1.996 2.915 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.486 3.683 3.339 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.293 4.279 0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.648 4.700 2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.823 3.758 1.699 1.00 0.00 H new ATOM 249 N ASP A 17 4.341 1.497 5.467 1.00 0.00 N ATOM 250 CA ASP A 17 3.456 0.555 6.189 1.00 0.00 C ATOM 251 C ASP A 17 2.110 0.443 5.482 1.00 0.00 C ATOM 252 O ASP A 17 1.297 1.346 5.535 1.00 0.00 O ATOM 253 CB ASP A 17 3.234 1.092 7.610 1.00 0.00 C ATOM 254 CG ASP A 17 2.528 0.028 8.452 1.00 0.00 C ATOM 255 OD1 ASP A 17 2.032 -0.905 7.841 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.519 0.210 9.658 1.00 0.00 O ATOM 0 H ASP A 17 4.480 2.402 5.916 1.00 0.00 H new ATOM 0 HA ASP A 17 3.920 -0.431 6.217 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.189 1.356 8.064 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.635 2.002 7.577 1.00 0.00 H new ATOM 261 N ILE A 18 1.901 -0.667 4.829 1.00 0.00 N ATOM 262 CA ILE A 18 0.618 -0.872 4.105 1.00 0.00 C ATOM 263 C ILE A 18 -0.575 -0.456 4.956 1.00 0.00 C ATOM 264 O ILE A 18 -1.503 0.165 4.481 1.00 0.00 O ATOM 265 CB ILE A 18 0.512 -2.373 3.756 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.543 -2.586 2.668 1.00 0.00 C ATOM 267 CG2 ILE A 18 0.109 -3.186 5.015 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.462 -4.029 2.145 1.00 0.00 C ATOM 0 H ILE A 18 2.564 -1.440 4.766 1.00 0.00 H new ATOM 0 HA ILE A 18 0.606 -0.256 3.206 1.00 0.00 H new ATOM 0 HB ILE A 18 1.483 -2.713 3.396 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.537 -2.389 3.068 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.384 -1.883 1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.037 -4.243 4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.862 -3.052 5.791 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.856 -2.835 5.381 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.214 -4.178 1.370 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.529 -4.210 1.728 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.643 -4.724 2.965 1.00 0.00 H new ATOM 280 N ARG A 19 -0.517 -0.814 6.195 1.00 0.00 N ATOM 281 CA ARG A 19 -1.629 -0.464 7.125 1.00 0.00 C ATOM 282 C ARG A 19 -2.064 1.004 6.985 1.00 0.00 C ATOM 283 O ARG A 19 -3.209 1.285 6.689 1.00 0.00 O ATOM 284 CB ARG A 19 -1.139 -0.705 8.572 1.00 0.00 C ATOM 285 CG ARG A 19 -1.209 -2.203 8.886 1.00 0.00 C ATOM 286 CD ARG A 19 -0.807 -2.430 10.343 1.00 0.00 C ATOM 287 NE ARG A 19 0.655 -2.190 10.484 1.00 0.00 N ATOM 288 CZ ARG A 19 1.248 -2.480 11.609 1.00 0.00 C ATOM 289 NH1 ARG A 19 1.104 -3.678 12.108 1.00 0.00 N ATOM 290 NH2 ARG A 19 1.965 -1.561 12.199 1.00 0.00 N ATOM 0 H ARG A 19 0.252 -1.336 6.615 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.490 -1.087 6.881 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.117 -0.345 8.687 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.755 -0.145 9.275 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.218 -2.576 8.712 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.545 -2.757 8.222 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.364 -1.758 10.996 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.053 -3.447 10.648 1.00 0.00 H new ATOM 0 HE ARG A 19 1.189 -1.802 9.707 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.535 -4.369 11.619 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.560 -3.923 12.987 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.053 -0.636 11.779 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.436 -1.769 13.079 1.00 0.00 H new ATOM 304 N LEU A 20 -1.146 1.908 7.199 1.00 0.00 N ATOM 305 CA LEU A 20 -1.491 3.350 7.087 1.00 0.00 C ATOM 306 C LEU A 20 -2.094 3.693 5.735 1.00 0.00 C ATOM 307 O LEU A 20 -2.974 4.527 5.642 1.00 0.00 O ATOM 308 CB LEU A 20 -0.206 4.169 7.247 1.00 0.00 C ATOM 309 CG LEU A 20 0.475 3.814 8.571 1.00 0.00 C ATOM 310 CD1 LEU A 20 1.801 4.583 8.656 1.00 0.00 C ATOM 311 CD2 LEU A 20 -0.432 4.219 9.752 1.00 0.00 C ATOM 0 H LEU A 20 -0.176 1.709 7.445 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.225 3.578 7.860 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.469 3.969 6.415 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.437 5.234 7.221 1.00 0.00 H new ATOM 0 HG LEU A 20 0.657 2.740 8.619 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.301 4.343 9.594 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.441 4.299 7.820 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.604 5.654 8.614 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.058 3.964 10.691 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.615 5.293 9.718 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.381 3.687 9.681 1.00 0.00 H new ATOM 323 N VAL A 21 -1.620 3.054 4.715 1.00 0.00 N ATOM 324 CA VAL A 21 -2.166 3.349 3.368 1.00 0.00 C ATOM 325 C VAL A 21 -3.676 3.209 3.337 1.00 0.00 C ATOM 326 O VAL A 21 -4.236 2.308 3.929 1.00 0.00 O ATOM 327 CB VAL A 21 -1.552 2.375 2.358 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.883 2.857 0.944 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.032 2.356 2.533 1.00 0.00 C ATOM 0 H VAL A 21 -0.886 2.347 4.750 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.914 4.379 3.114 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.953 1.374 2.518 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.451 2.171 0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.965 2.890 0.815 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.469 3.854 0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.408 1.664 1.815 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.366 3.356 2.363 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.214 2.035 3.545 1.00 0.00 H new ATOM 339 N GLN A 22 -4.314 4.119 2.633 1.00 0.00 N ATOM 340 CA GLN A 22 -5.791 4.082 2.531 1.00 0.00 C ATOM 341 C GLN A 22 -6.254 4.552 1.153 1.00 0.00 C ATOM 342 O GLN A 22 -6.871 5.591 1.026 1.00 0.00 O ATOM 343 CB GLN A 22 -6.344 5.039 3.581 1.00 0.00 C ATOM 344 CG GLN A 22 -7.851 4.817 3.717 1.00 0.00 C ATOM 345 CD GLN A 22 -8.398 5.706 4.835 1.00 0.00 C ATOM 346 OE1 GLN A 22 -7.691 6.086 5.746 1.00 0.00 O ATOM 347 NE2 GLN A 22 -9.653 6.064 4.801 1.00 0.00 N ATOM 0 H GLN A 22 -3.864 4.883 2.128 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.143 3.062 2.684 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.851 4.872 4.539 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.140 6.071 3.294 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.350 5.049 2.776 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.057 3.769 3.937 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.253 5.749 4.039 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.034 6.659 5.537 1.00 0.00 H new ATOM 356 N GLY A 23 -5.946 3.779 0.144 1.00 0.00 N ATOM 357 CA GLY A 23 -6.366 4.173 -1.234 1.00 0.00 C ATOM 358 C GLY A 23 -7.823 3.787 -1.464 1.00 0.00 C ATOM 359 O GLY A 23 -8.728 4.474 -1.031 1.00 0.00 O ATOM 0 H GLY A 23 -5.428 2.903 0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.240 5.247 -1.369 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.730 3.683 -1.971 1.00 0.00 H new ATOM 363 N THR A 24 -8.020 2.694 -2.147 1.00 0.00 N ATOM 364 CA THR A 24 -9.394 2.238 -2.418 1.00 0.00 C ATOM 365 C THR A 24 -9.978 1.562 -1.179 1.00 0.00 C ATOM 366 O THR A 24 -11.091 1.842 -0.777 1.00 0.00 O ATOM 367 CB THR A 24 -9.319 1.223 -3.567 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.045 0.626 -3.449 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.282 1.934 -4.928 1.00 0.00 C ATOM 0 H THR A 24 -7.281 2.102 -2.526 1.00 0.00 H new ATOM 0 HA THR A 24 -10.031 3.082 -2.680 1.00 0.00 H new ATOM 0 HB THR A 24 -10.170 0.543 -3.515 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.477 0.917 -4.193 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.229 1.192 -5.725 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.184 2.534 -5.050 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.407 2.582 -4.976 1.00 0.00 H new ATOM 377 N GLY A 25 -9.208 0.681 -0.600 1.00 0.00 N ATOM 378 CA GLY A 25 -9.680 -0.035 0.614 1.00 0.00 C ATOM 379 C GLY A 25 -8.479 -0.559 1.406 1.00 0.00 C ATOM 380 O GLY A 25 -7.731 -1.384 0.924 1.00 0.00 O ATOM 0 H GLY A 25 -8.272 0.428 -0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.273 0.636 1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.329 -0.863 0.330 1.00 0.00 H new ATOM 384 N LYS A 26 -8.315 -0.058 2.600 1.00 0.00 N ATOM 385 CA LYS A 26 -7.171 -0.514 3.439 1.00 0.00 C ATOM 386 C LYS A 26 -7.431 -1.907 4.008 1.00 0.00 C ATOM 387 O LYS A 26 -7.301 -2.126 5.197 1.00 0.00 O ATOM 388 CB LYS A 26 -7.002 0.469 4.616 1.00 0.00 C ATOM 389 CG LYS A 26 -8.353 0.648 5.336 1.00 0.00 C ATOM 390 CD LYS A 26 -8.184 1.610 6.538 1.00 0.00 C ATOM 391 CE LYS A 26 -7.727 0.824 7.779 1.00 0.00 C ATOM 392 NZ LYS A 26 -8.745 -0.196 8.153 1.00 0.00 N ATOM 0 H LYS A 26 -8.920 0.643 3.029 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.275 -0.547 2.820 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.254 0.092 5.313 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.642 1.431 4.251 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.095 1.044 4.643 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.723 -0.318 5.681 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.453 2.382 6.297 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.127 2.117 6.745 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.773 0.337 7.578 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.566 1.509 8.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.962 -0.114 9.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.612 -0.040 7.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.373 -1.147 7.954 1.00 0.00 H new ATOM 406 N ASN A 27 -7.786 -2.829 3.150 1.00 0.00 N ATOM 407 CA ASN A 27 -8.058 -4.216 3.627 1.00 0.00 C ATOM 408 C ASN A 27 -7.672 -5.240 2.560 1.00 0.00 C ATOM 409 O ASN A 27 -6.919 -4.946 1.656 1.00 0.00 O ATOM 410 CB ASN A 27 -9.568 -4.321 3.928 1.00 0.00 C ATOM 411 CG ASN A 27 -10.363 -3.726 2.763 1.00 0.00 C ATOM 412 OD1 ASN A 27 -10.711 -4.408 1.824 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.670 -2.457 2.787 1.00 0.00 N ATOM 0 H ASN A 27 -7.898 -2.682 2.147 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.468 -4.424 4.520 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.848 -5.364 4.078 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.803 -3.791 4.851 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.200 -2.046 2.018 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.380 -1.877 3.574 1.00 0.00 H new ATOM 420 N GLY A 28 -8.192 -6.421 2.687 1.00 0.00 N ATOM 421 CA GLY A 28 -7.866 -7.480 1.691 1.00 0.00 C ATOM 422 C GLY A 28 -8.024 -6.956 0.263 1.00 0.00 C ATOM 423 O GLY A 28 -7.613 -7.602 -0.681 1.00 0.00 O ATOM 0 H GLY A 28 -8.827 -6.703 3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.844 -7.826 1.844 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.519 -8.339 1.841 1.00 0.00 H new ATOM 427 N ARG A 29 -8.615 -5.786 0.128 1.00 0.00 N ATOM 428 CA ARG A 29 -8.813 -5.196 -1.241 1.00 0.00 C ATOM 429 C ARG A 29 -7.859 -4.042 -1.515 1.00 0.00 C ATOM 430 O ARG A 29 -8.231 -3.061 -2.127 1.00 0.00 O ATOM 431 CB ARG A 29 -10.257 -4.671 -1.340 1.00 0.00 C ATOM 432 CG ARG A 29 -11.234 -5.773 -0.909 1.00 0.00 C ATOM 433 CD ARG A 29 -10.968 -7.043 -1.725 1.00 0.00 C ATOM 434 NE ARG A 29 -10.621 -6.658 -3.128 1.00 0.00 N ATOM 435 CZ ARG A 29 -11.572 -6.458 -3.998 1.00 0.00 C ATOM 436 NH1 ARG A 29 -12.808 -6.437 -3.585 1.00 0.00 N ATOM 437 NH2 ARG A 29 -11.253 -6.289 -5.252 1.00 0.00 N ATOM 0 H ARG A 29 -8.966 -5.219 0.900 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.615 -5.976 -1.976 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.380 -3.793 -0.706 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.472 -4.359 -2.362 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.118 -5.981 0.155 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.261 -5.441 -1.058 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.153 -7.613 -1.279 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.848 -7.686 -1.718 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.645 -6.552 -3.403 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.018 -6.576 -2.596 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.565 -6.282 -4.250 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.274 -6.315 -5.537 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.983 -6.131 -5.947 1.00 0.00 H new ATOM 451 N VAL A 30 -6.644 -4.176 -1.063 1.00 0.00 N ATOM 452 CA VAL A 30 -5.655 -3.081 -1.302 1.00 0.00 C ATOM 453 C VAL A 30 -5.076 -3.241 -2.707 1.00 0.00 C ATOM 454 O VAL A 30 -4.901 -4.348 -3.178 1.00 0.00 O ATOM 455 CB VAL A 30 -4.521 -3.188 -0.235 1.00 0.00 C ATOM 456 CG1 VAL A 30 -3.244 -2.494 -0.740 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.981 -2.483 1.046 1.00 0.00 C ATOM 0 H VAL A 30 -6.293 -4.982 -0.546 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.133 -2.105 -1.220 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.310 -4.240 -0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.462 -2.577 0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.911 -2.971 -1.662 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.453 -1.442 -0.932 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.197 -2.551 1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.188 -1.435 0.830 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.886 -2.962 1.420 1.00 0.00 H new ATOM 467 N LEU A 31 -4.783 -2.133 -3.354 1.00 0.00 N ATOM 468 CA LEU A 31 -4.210 -2.217 -4.749 1.00 0.00 C ATOM 469 C LEU A 31 -2.727 -1.868 -4.757 1.00 0.00 C ATOM 470 O LEU A 31 -2.164 -1.484 -3.752 1.00 0.00 O ATOM 471 CB LEU A 31 -4.965 -1.193 -5.641 1.00 0.00 C ATOM 472 CG LEU A 31 -6.226 -1.843 -6.220 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.199 -2.186 -5.079 1.00 0.00 C ATOM 474 CD2 LEU A 31 -6.891 -0.854 -7.179 1.00 0.00 C ATOM 0 H LEU A 31 -4.911 -1.189 -2.989 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.327 -3.235 -5.120 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.234 -0.314 -5.055 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.317 -0.852 -6.448 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.962 -2.757 -6.751 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.096 -2.648 -5.492 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.719 -2.879 -4.388 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.473 -1.274 -4.548 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.791 -1.304 -7.599 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.158 0.054 -6.638 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.199 -0.607 -7.984 1.00 0.00 H new ATOM 486 N LYS A 32 -2.117 -2.022 -5.904 1.00 0.00 N ATOM 487 CA LYS A 32 -0.681 -1.703 -6.008 1.00 0.00 C ATOM 488 C LYS A 32 -0.515 -0.199 -6.067 1.00 0.00 C ATOM 489 O LYS A 32 0.445 0.348 -5.562 1.00 0.00 O ATOM 490 CB LYS A 32 -0.128 -2.322 -7.301 1.00 0.00 C ATOM 491 CG LYS A 32 1.404 -2.285 -7.262 1.00 0.00 C ATOM 492 CD LYS A 32 1.956 -3.110 -8.425 1.00 0.00 C ATOM 493 CE LYS A 32 3.456 -2.848 -8.564 1.00 0.00 C ATOM 494 NZ LYS A 32 4.038 -3.707 -9.632 1.00 0.00 N ATOM 0 H LYS A 32 -2.557 -2.353 -6.763 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.145 -2.101 -5.146 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.476 -3.350 -7.404 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.495 -1.772 -8.168 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.757 -1.256 -7.331 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.765 -2.683 -6.314 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.775 -4.171 -8.251 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.442 -2.846 -9.349 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.628 -1.798 -8.800 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.956 -3.047 -7.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.057 -3.517 -9.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.891 -4.708 -9.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.573 -3.497 -10.538 1.00 0.00 H new ATOM 508 N GLU A 33 -1.467 0.449 -6.695 1.00 0.00 N ATOM 509 CA GLU A 33 -1.397 1.921 -6.803 1.00 0.00 C ATOM 510 C GLU A 33 -1.804 2.531 -5.476 1.00 0.00 C ATOM 511 O GLU A 33 -1.668 3.720 -5.257 1.00 0.00 O ATOM 512 CB GLU A 33 -2.384 2.385 -7.892 1.00 0.00 C ATOM 513 CG GLU A 33 -2.141 1.581 -9.172 1.00 0.00 C ATOM 514 CD GLU A 33 -0.722 1.847 -9.676 1.00 0.00 C ATOM 515 OE1 GLU A 33 0.167 1.188 -9.163 1.00 0.00 O ATOM 516 OE2 GLU A 33 -0.606 2.694 -10.547 1.00 0.00 O ATOM 0 H GLU A 33 -2.281 0.016 -7.132 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.384 2.231 -7.059 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.410 2.247 -7.552 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.254 3.449 -8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.276 0.517 -8.978 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.868 1.861 -9.934 1.00 0.00 H new ATOM 523 N ASP A 34 -2.299 1.686 -4.611 1.00 0.00 N ATOM 524 CA ASP A 34 -2.730 2.149 -3.288 1.00 0.00 C ATOM 525 C ASP A 34 -1.521 2.707 -2.530 1.00 0.00 C ATOM 526 O ASP A 34 -1.558 3.802 -1.995 1.00 0.00 O ATOM 527 CB ASP A 34 -3.306 0.904 -2.557 1.00 0.00 C ATOM 528 CG ASP A 34 -4.444 1.302 -1.628 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.240 2.245 -0.890 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.460 0.623 -1.708 1.00 0.00 O ATOM 0 H ASP A 34 -2.419 0.687 -4.779 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.478 2.939 -3.354 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.664 0.180 -3.289 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.517 0.415 -1.985 1.00 0.00 H new ATOM 535 N ILE A 35 -0.464 1.935 -2.513 1.00 0.00 N ATOM 536 CA ILE A 35 0.755 2.376 -1.814 1.00 0.00 C ATOM 537 C ILE A 35 1.518 3.378 -2.667 1.00 0.00 C ATOM 538 O ILE A 35 2.148 4.286 -2.158 1.00 0.00 O ATOM 539 CB ILE A 35 1.636 1.155 -1.567 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.776 0.024 -1.005 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.722 1.547 -0.540 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.656 -1.085 -0.421 1.00 0.00 C ATOM 0 H ILE A 35 -0.404 1.019 -2.957 1.00 0.00 H new ATOM 0 HA ILE A 35 0.484 2.852 -0.872 1.00 0.00 H new ATOM 0 HB ILE A 35 2.102 0.821 -2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.113 0.414 -0.233 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.143 -0.384 -1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.366 0.689 -0.346 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.320 2.367 -0.938 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.247 1.862 0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.024 -1.881 -0.026 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.301 -1.487 -1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.270 -0.677 0.382 1.00 0.00 H new ATOM 554 N ASP A 36 1.457 3.198 -3.960 1.00 0.00 N ATOM 555 CA ASP A 36 2.175 4.137 -4.850 1.00 0.00 C ATOM 556 C ASP A 36 1.781 5.558 -4.502 1.00 0.00 C ATOM 557 O ASP A 36 2.607 6.443 -4.450 1.00 0.00 O ATOM 558 CB ASP A 36 1.762 3.851 -6.302 1.00 0.00 C ATOM 559 CG ASP A 36 2.700 4.598 -7.259 1.00 0.00 C ATOM 560 OD1 ASP A 36 3.787 4.923 -6.813 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.270 4.803 -8.384 1.00 0.00 O ATOM 0 H ASP A 36 0.946 2.449 -4.428 1.00 0.00 H new ATOM 0 HA ASP A 36 3.251 4.013 -4.729 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.803 2.780 -6.498 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.732 4.166 -6.467 1.00 0.00 H new ATOM 566 N ALA A 37 0.513 5.744 -4.259 1.00 0.00 N ATOM 567 CA ALA A 37 0.024 7.091 -3.909 1.00 0.00 C ATOM 568 C ALA A 37 0.517 7.501 -2.524 1.00 0.00 C ATOM 569 O ALA A 37 0.814 8.654 -2.282 1.00 0.00 O ATOM 570 CB ALA A 37 -1.512 7.057 -3.894 1.00 0.00 C ATOM 0 H ALA A 37 -0.200 5.016 -4.290 1.00 0.00 H new ATOM 0 HA ALA A 37 0.395 7.808 -4.641 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.895 8.044 -3.637 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.879 6.770 -4.879 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.853 6.332 -3.155 1.00 0.00 H new ATOM 576 N PHE A 38 0.593 6.543 -1.634 1.00 0.00 N ATOM 577 CA PHE A 38 1.062 6.851 -0.260 1.00 0.00 C ATOM 578 C PHE A 38 2.264 7.778 -0.255 1.00 0.00 C ATOM 579 O PHE A 38 2.178 8.921 0.147 1.00 0.00 O ATOM 580 CB PHE A 38 1.500 5.555 0.410 1.00 0.00 C ATOM 581 CG PHE A 38 1.796 5.845 1.868 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.767 5.922 2.770 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.101 6.015 2.309 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.020 6.158 4.103 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.356 6.253 3.643 1.00 0.00 C ATOM 586 CZ PHE A 38 2.313 6.326 4.541 1.00 0.00 C ATOM 0 H PHE A 38 0.350 5.567 -1.804 1.00 0.00 H new ATOM 0 HA PHE A 38 0.237 7.335 0.262 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.717 4.801 0.325 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.385 5.153 -0.084 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.251 5.797 2.432 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.919 5.961 1.606 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.202 6.211 4.806 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.373 6.382 3.984 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.510 6.515 5.586 1.00 0.00 H new ATOM 596 N LEU A 39 3.368 7.261 -0.707 1.00 0.00 N ATOM 597 CA LEU A 39 4.603 8.078 -0.741 1.00 0.00 C ATOM 598 C LEU A 39 4.540 9.199 -1.783 1.00 0.00 C ATOM 599 O LEU A 39 5.026 10.287 -1.542 1.00 0.00 O ATOM 600 CB LEU A 39 5.775 7.135 -1.068 1.00 0.00 C ATOM 601 CG LEU A 39 7.090 7.932 -1.183 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.313 8.768 0.092 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.251 6.943 -1.347 1.00 0.00 C ATOM 0 H LEU A 39 3.467 6.307 -1.054 1.00 0.00 H new ATOM 0 HA LEU A 39 4.730 8.560 0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.868 6.377 -0.290 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.578 6.610 -2.003 1.00 0.00 H new ATOM 0 HG LEU A 39 7.037 8.601 -2.042 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.244 9.328 0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.483 9.463 0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.370 8.106 0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.188 7.493 -1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.292 6.284 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.098 6.349 -2.248 1.00 0.00 H new ATOM 615 N ALA A 40 3.951 8.921 -2.919 1.00 0.00 N ATOM 616 CA ALA A 40 3.859 9.978 -3.975 1.00 0.00 C ATOM 617 C ALA A 40 3.507 11.340 -3.380 1.00 0.00 C ATOM 618 O ALA A 40 3.749 12.365 -3.986 1.00 0.00 O ATOM 619 CB ALA A 40 2.756 9.588 -4.964 1.00 0.00 C ATOM 0 H ALA A 40 3.535 8.021 -3.160 1.00 0.00 H new ATOM 0 HA ALA A 40 4.829 10.053 -4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.677 10.349 -5.740 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.999 8.629 -5.421 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.806 9.508 -4.436 1.00 0.00 H new ATOM 625 N GLY A 41 2.940 11.327 -2.200 1.00 0.00 N ATOM 626 CA GLY A 41 2.566 12.614 -1.551 1.00 0.00 C ATOM 627 C GLY A 41 2.458 12.439 -0.035 1.00 0.00 C ATOM 628 O GLY A 41 3.226 13.010 0.714 1.00 0.00 O ATOM 0 H GLY A 41 2.722 10.487 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.311 13.375 -1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.615 12.967 -1.951 1.00 0.00 H new ATOM 632 N GLY A 42 1.504 11.656 0.388 1.00 0.00 N ATOM 633 CA GLY A 42 1.336 11.435 1.852 1.00 0.00 C ATOM 634 C GLY A 42 2.595 10.800 2.445 1.00 0.00 C ATOM 635 O GLY A 42 2.787 9.603 2.366 1.00 0.00 O ATOM 0 H GLY A 42 0.840 11.164 -0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.132 12.384 2.348 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.476 10.790 2.032 1.00 0.00 H new ATOM 639 N ALA A 43 3.431 11.621 3.029 1.00 0.00 N ATOM 640 CA ALA A 43 4.683 11.089 3.634 1.00 0.00 C ATOM 641 C ALA A 43 4.418 10.530 5.028 1.00 0.00 C ATOM 642 CB ALA A 43 5.690 12.244 3.751 1.00 0.00 C ATOM 0 H ALA A 43 3.300 12.629 3.111 1.00 0.00 H new ATOM 0 HA ALA A 43 5.071 10.288 3.004 1.00 0.00 H new ATOM 0 HB1 ALA A 43 6.616 11.876 4.193 1.00 0.00 H new ATOM 0 HB2 ALA A 43 5.896 12.649 2.760 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.273 13.028 4.383 1.00 0.00 H new TER 648 ALA A 43