USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 375 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 15 GLN : amide:sc= -10.5! C(o=-13!,f=-5.6!) USER MOD Set 1.2: A 21 TYR OH : rot 180:sc= -2.84! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0602 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 103:sc= 0.266! USER MOD Single : A 47 SER OG : rot 74:sc= 1.01 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.475 14.532 2.282 1.00 0.00 N ATOM 2 CA ALA A 1 -19.014 15.083 1.008 1.00 0.00 C ATOM 3 C ALA A 1 -18.264 14.465 -0.174 1.00 0.00 C ATOM 4 O ALA A 1 -17.506 15.126 -0.854 1.00 0.00 O ATOM 5 CB ALA A 1 -18.830 16.602 0.992 1.00 0.00 C ATOM 0 H1 ALA A 1 -18.985 14.952 3.085 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.600 13.500 2.294 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.463 14.759 2.358 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.075 14.844 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.224 17.006 0.060 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.365 17.042 1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.769 16.841 1.071 1.00 0.00 H new ATOM 13 N GLU A 2 -18.471 13.203 -0.425 1.00 0.00 N ATOM 14 CA GLU A 2 -17.770 12.549 -1.564 1.00 0.00 C ATOM 15 C GLU A 2 -18.724 11.576 -2.258 1.00 0.00 C ATOM 16 O GLU A 2 -19.206 10.632 -1.663 1.00 0.00 O ATOM 17 CB GLU A 2 -16.551 11.784 -1.045 1.00 0.00 C ATOM 18 CG GLU A 2 -15.333 12.120 -1.906 1.00 0.00 C ATOM 19 CD GLU A 2 -14.626 13.348 -1.332 1.00 0.00 C ATOM 20 OE1 GLU A 2 -14.014 13.218 -0.285 1.00 0.00 O ATOM 21 OE2 GLU A 2 -14.709 14.399 -1.948 1.00 0.00 O ATOM 0 H GLU A 2 -19.094 12.597 0.108 1.00 0.00 H new ATOM 0 HA GLU A 2 -17.445 13.310 -2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -16.358 12.048 -0.005 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -16.743 10.711 -1.071 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.648 11.272 -1.933 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -15.642 12.312 -2.933 1.00 0.00 H new ATOM 28 N GLY A 3 -19.001 11.796 -3.512 1.00 0.00 N ATOM 29 CA GLY A 3 -19.922 10.882 -4.242 1.00 0.00 C ATOM 30 C GLY A 3 -19.350 9.466 -4.225 1.00 0.00 C ATOM 31 O GLY A 3 -20.076 8.491 -4.203 1.00 0.00 O ATOM 0 H GLY A 3 -18.629 12.569 -4.063 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -20.908 10.893 -3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -20.050 11.222 -5.270 1.00 0.00 H new ATOM 35 N ASP A 4 -18.050 9.344 -4.235 1.00 0.00 N ATOM 36 CA ASP A 4 -17.427 7.991 -4.219 1.00 0.00 C ATOM 37 C ASP A 4 -17.255 7.523 -2.771 1.00 0.00 C ATOM 38 O ASP A 4 -16.168 7.532 -2.230 1.00 0.00 O ATOM 39 CB ASP A 4 -16.057 8.053 -4.901 1.00 0.00 C ATOM 40 CG ASP A 4 -15.606 6.638 -5.269 1.00 0.00 C ATOM 41 OD1 ASP A 4 -16.391 5.722 -5.091 1.00 0.00 O ATOM 42 OD2 ASP A 4 -14.482 6.495 -5.722 1.00 0.00 O ATOM 0 H ASP A 4 -17.393 10.124 -4.254 1.00 0.00 H new ATOM 0 HA ASP A 4 -18.069 7.290 -4.753 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.112 8.673 -5.796 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -15.329 8.517 -4.236 1.00 0.00 H new ATOM 47 N ASP A 5 -18.321 7.110 -2.142 1.00 0.00 N ATOM 48 CA ASP A 5 -18.220 6.638 -0.730 1.00 0.00 C ATOM 49 C ASP A 5 -17.667 7.764 0.153 1.00 0.00 C ATOM 50 O ASP A 5 -16.953 8.625 -0.319 1.00 0.00 O ATOM 51 CB ASP A 5 -17.278 5.434 -0.662 1.00 0.00 C ATOM 52 CG ASP A 5 -17.557 4.496 -1.838 1.00 0.00 C ATOM 53 OD1 ASP A 5 -18.720 4.288 -2.142 1.00 0.00 O ATOM 54 OD2 ASP A 5 -16.603 4.001 -2.414 1.00 0.00 O ATOM 0 H ASP A 5 -19.258 7.079 -2.544 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.210 6.351 -0.375 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -16.241 5.769 -0.689 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -17.417 4.904 0.280 1.00 0.00 H new ATOM 59 N PRO A 6 -18.015 7.716 1.419 1.00 0.00 N ATOM 60 CA PRO A 6 -17.568 8.710 2.394 1.00 0.00 C ATOM 61 C PRO A 6 -16.123 8.419 2.814 1.00 0.00 C ATOM 62 O PRO A 6 -15.435 9.269 3.344 1.00 0.00 O ATOM 63 CB PRO A 6 -18.526 8.524 3.575 1.00 0.00 C ATOM 64 CG PRO A 6 -19.089 7.078 3.447 1.00 0.00 C ATOM 65 CD PRO A 6 -18.882 6.663 1.972 1.00 0.00 C ATOM 0 HA PRO A 6 -17.580 9.728 2.005 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.006 8.658 4.524 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.330 9.260 3.545 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -18.568 6.397 4.120 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.145 7.046 3.716 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -18.414 5.681 1.896 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -19.830 6.606 1.437 1.00 0.00 H new ATOM 73 N ALA A 7 -15.661 7.221 2.578 1.00 0.00 N ATOM 74 CA ALA A 7 -14.265 6.871 2.958 1.00 0.00 C ATOM 75 C ALA A 7 -13.627 6.046 1.840 1.00 0.00 C ATOM 76 O ALA A 7 -13.142 4.951 2.060 1.00 0.00 O ATOM 77 CB ALA A 7 -14.277 6.053 4.252 1.00 0.00 C ATOM 0 H ALA A 7 -16.192 6.469 2.138 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.690 7.784 3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -13.255 5.797 4.530 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -14.734 6.640 5.049 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -14.851 5.139 4.099 1.00 0.00 H new ATOM 83 N LYS A 8 -13.620 6.561 0.640 1.00 0.00 N ATOM 84 CA LYS A 8 -13.010 5.805 -0.488 1.00 0.00 C ATOM 85 C LYS A 8 -11.636 5.287 -0.063 1.00 0.00 C ATOM 86 O LYS A 8 -11.133 4.318 -0.597 1.00 0.00 O ATOM 87 CB LYS A 8 -12.862 6.728 -1.703 1.00 0.00 C ATOM 88 CG LYS A 8 -11.733 7.730 -1.453 1.00 0.00 C ATOM 89 CD LYS A 8 -12.132 9.098 -2.012 1.00 0.00 C ATOM 90 CE LYS A 8 -11.442 9.321 -3.360 1.00 0.00 C ATOM 91 NZ LYS A 8 -12.083 10.468 -4.063 1.00 0.00 N ATOM 0 H LYS A 8 -14.010 7.471 0.394 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.649 4.963 -0.754 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.648 6.140 -2.595 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.797 7.257 -1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.530 7.807 -0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.814 7.385 -1.928 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.214 9.152 -2.132 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.850 9.885 -1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.381 9.520 -3.209 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.513 8.421 -3.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.614 10.620 -4.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.090 10.260 -4.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.993 11.326 -3.482 1.00 0.00 H new ATOM 105 N ALA A 9 -11.025 5.925 0.899 1.00 0.00 N ATOM 106 CA ALA A 9 -9.687 5.468 1.363 1.00 0.00 C ATOM 107 C ALA A 9 -9.782 4.013 1.825 1.00 0.00 C ATOM 108 O ALA A 9 -9.153 3.134 1.269 1.00 0.00 O ATOM 109 CB ALA A 9 -9.224 6.345 2.528 1.00 0.00 C ATOM 0 H ALA A 9 -11.396 6.743 1.383 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.970 5.545 0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.244 6.010 2.868 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.159 7.382 2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.938 6.268 3.348 1.00 0.00 H new ATOM 115 N ALA A 10 -10.568 3.746 2.836 1.00 0.00 N ATOM 116 CA ALA A 10 -10.696 2.345 3.319 1.00 0.00 C ATOM 117 C ALA A 10 -11.145 1.458 2.165 1.00 0.00 C ATOM 118 O ALA A 10 -10.695 0.346 2.018 1.00 0.00 O ATOM 119 CB ALA A 10 -11.726 2.272 4.443 1.00 0.00 C ATOM 0 H ALA A 10 -11.123 4.435 3.343 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.732 2.005 3.697 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.813 1.243 4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.409 2.908 5.269 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -12.693 2.613 4.073 1.00 0.00 H new ATOM 125 N PHE A 11 -12.026 1.939 1.338 1.00 0.00 N ATOM 126 CA PHE A 11 -12.483 1.106 0.197 1.00 0.00 C ATOM 127 C PHE A 11 -11.262 0.470 -0.471 1.00 0.00 C ATOM 128 O PHE A 11 -11.249 -0.705 -0.767 1.00 0.00 O ATOM 129 CB PHE A 11 -13.228 1.978 -0.814 1.00 0.00 C ATOM 130 CG PHE A 11 -14.661 1.508 -0.925 1.00 0.00 C ATOM 131 CD1 PHE A 11 -15.393 1.210 0.231 1.00 0.00 C ATOM 132 CD2 PHE A 11 -15.256 1.372 -2.184 1.00 0.00 C ATOM 133 CE1 PHE A 11 -16.721 0.776 0.127 1.00 0.00 C ATOM 134 CE2 PHE A 11 -16.584 0.938 -2.289 1.00 0.00 C ATOM 135 CZ PHE A 11 -17.316 0.640 -1.133 1.00 0.00 C ATOM 0 H PHE A 11 -12.447 2.866 1.402 1.00 0.00 H new ATOM 0 HA PHE A 11 -13.156 0.327 0.555 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -13.199 3.022 -0.501 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -12.740 1.924 -1.787 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -14.934 1.315 1.203 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.691 1.602 -3.075 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -17.286 0.546 1.019 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -17.043 0.833 -3.261 1.00 0.00 H new ATOM 0 HZ PHE A 11 -18.340 0.305 -1.213 1.00 0.00 H new ATOM 145 N ASP A 12 -10.228 1.241 -0.699 1.00 0.00 N ATOM 146 CA ASP A 12 -9.004 0.678 -1.339 1.00 0.00 C ATOM 147 C ASP A 12 -8.285 -0.242 -0.347 1.00 0.00 C ATOM 148 O ASP A 12 -7.676 -1.223 -0.725 1.00 0.00 O ATOM 149 CB ASP A 12 -8.065 1.818 -1.746 1.00 0.00 C ATOM 150 CG ASP A 12 -8.638 2.542 -2.966 1.00 0.00 C ATOM 151 OD1 ASP A 12 -9.664 3.185 -2.820 1.00 0.00 O ATOM 152 OD2 ASP A 12 -8.041 2.440 -4.026 1.00 0.00 O ATOM 0 H ASP A 12 -10.180 2.234 -0.469 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.289 0.109 -2.224 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.945 2.517 -0.918 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.075 1.423 -1.976 1.00 0.00 H new ATOM 157 N SER A 13 -8.348 0.068 0.920 1.00 0.00 N ATOM 158 CA SER A 13 -7.668 -0.791 1.935 1.00 0.00 C ATOM 159 C SER A 13 -8.538 -2.018 2.238 1.00 0.00 C ATOM 160 O SER A 13 -8.240 -3.124 1.809 1.00 0.00 O ATOM 161 CB SER A 13 -7.449 0.012 3.218 1.00 0.00 C ATOM 162 OG SER A 13 -6.055 0.082 3.497 1.00 0.00 O ATOM 0 H SER A 13 -8.840 0.878 1.297 1.00 0.00 H new ATOM 0 HA SER A 13 -6.705 -1.120 1.544 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.860 1.015 3.107 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.975 -0.458 4.049 1.00 0.00 H new ATOM 0 HG SER A 13 -5.911 0.598 4.318 1.00 0.00 H new ATOM 168 N LEU A 14 -9.607 -1.837 2.985 1.00 0.00 N ATOM 169 CA LEU A 14 -10.491 -2.992 3.320 1.00 0.00 C ATOM 170 C LEU A 14 -10.678 -3.883 2.084 1.00 0.00 C ATOM 171 O LEU A 14 -10.717 -5.093 2.189 1.00 0.00 O ATOM 172 CB LEU A 14 -11.855 -2.481 3.807 1.00 0.00 C ATOM 173 CG LEU A 14 -12.592 -1.783 2.662 1.00 0.00 C ATOM 174 CD1 LEU A 14 -13.505 -2.786 1.953 1.00 0.00 C ATOM 175 CD2 LEU A 14 -13.440 -0.637 3.227 1.00 0.00 C ATOM 0 H LEU A 14 -9.900 -0.940 3.373 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.026 -3.578 4.113 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.452 -3.313 4.181 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.718 -1.789 4.638 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.866 -1.387 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.029 -2.288 1.138 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.906 -3.604 1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -14.231 -3.182 2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.966 -0.138 2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.165 -1.036 3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.793 0.079 3.733 1.00 0.00 H new ATOM 187 N GLN A 15 -10.780 -3.305 0.909 1.00 0.00 N ATOM 188 CA GLN A 15 -10.946 -4.151 -0.305 1.00 0.00 C ATOM 189 C GLN A 15 -9.591 -4.733 -0.672 1.00 0.00 C ATOM 190 O GLN A 15 -9.471 -5.891 -1.018 1.00 0.00 O ATOM 191 CB GLN A 15 -11.476 -3.310 -1.468 1.00 0.00 C ATOM 192 CG GLN A 15 -12.841 -2.724 -1.096 1.00 0.00 C ATOM 193 CD GLN A 15 -13.833 -3.860 -0.810 1.00 0.00 C ATOM 194 OE1 GLN A 15 -14.891 -3.628 -0.260 1.00 0.00 O ATOM 195 NE2 GLN A 15 -13.538 -5.086 -1.163 1.00 0.00 N ATOM 0 H GLN A 15 -10.755 -2.299 0.744 1.00 0.00 H new ATOM 0 HA GLN A 15 -11.660 -4.950 -0.103 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -10.775 -2.508 -1.699 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -11.564 -3.924 -2.364 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -12.745 -2.083 -0.220 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -13.213 -2.100 -1.909 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.650 -5.284 -1.625 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.196 -5.843 -0.976 1.00 0.00 H new ATOM 204 N ALA A 16 -8.559 -3.943 -0.579 1.00 0.00 N ATOM 205 CA ALA A 16 -7.209 -4.454 -0.898 1.00 0.00 C ATOM 206 C ALA A 16 -6.989 -5.735 -0.137 1.00 0.00 C ATOM 207 O ALA A 16 -7.179 -6.823 -0.639 1.00 0.00 O ATOM 208 CB ALA A 16 -6.159 -3.418 -0.484 1.00 0.00 C ATOM 0 H ALA A 16 -8.598 -2.964 -0.295 1.00 0.00 H new ATOM 0 HA ALA A 16 -7.121 -4.639 -1.969 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.164 -3.795 -0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.332 -2.488 -1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.233 -3.233 0.588 1.00 0.00 H new ATOM 214 N SER A 17 -6.610 -5.608 1.061 1.00 0.00 N ATOM 215 CA SER A 17 -6.379 -6.808 1.914 1.00 0.00 C ATOM 216 C SER A 17 -7.723 -7.296 2.463 1.00 0.00 C ATOM 217 O SER A 17 -8.148 -6.891 3.527 1.00 0.00 O ATOM 218 CB SER A 17 -5.454 -6.439 3.073 1.00 0.00 C ATOM 219 OG SER A 17 -4.167 -6.999 2.844 1.00 0.00 O ATOM 0 H SER A 17 -6.439 -4.714 1.521 1.00 0.00 H new ATOM 0 HA SER A 17 -5.915 -7.598 1.323 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.381 -5.355 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.863 -6.811 4.012 1.00 0.00 H new ATOM 0 HG SER A 17 -3.571 -6.763 3.585 1.00 0.00 H new ATOM 225 N ALA A 18 -8.409 -8.152 1.747 1.00 0.00 N ATOM 226 CA ALA A 18 -9.728 -8.634 2.249 1.00 0.00 C ATOM 227 C ALA A 18 -9.759 -10.167 2.287 1.00 0.00 C ATOM 228 O ALA A 18 -9.374 -10.784 3.262 1.00 0.00 O ATOM 229 CB ALA A 18 -10.837 -8.123 1.324 1.00 0.00 C ATOM 0 H ALA A 18 -8.116 -8.533 0.847 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.883 -8.256 3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.803 -8.473 1.687 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.827 -7.033 1.311 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.671 -8.499 0.314 1.00 0.00 H new ATOM 235 N THR A 19 -10.223 -10.784 1.237 1.00 0.00 N ATOM 236 CA THR A 19 -10.291 -12.277 1.212 1.00 0.00 C ATOM 237 C THR A 19 -10.784 -12.740 -0.162 1.00 0.00 C ATOM 238 O THR A 19 -10.107 -13.470 -0.851 1.00 0.00 O ATOM 239 CB THR A 19 -11.254 -12.771 2.300 1.00 0.00 C ATOM 240 OG1 THR A 19 -11.633 -14.112 2.018 1.00 0.00 O ATOM 241 CG2 THR A 19 -12.502 -11.884 2.338 1.00 0.00 C ATOM 0 H THR A 19 -10.559 -10.321 0.393 1.00 0.00 H new ATOM 0 HA THR A 19 -9.299 -12.688 1.400 1.00 0.00 H new ATOM 0 HB THR A 19 -10.756 -12.725 3.268 1.00 0.00 H new ATOM 0 HG1 THR A 19 -12.247 -14.431 2.712 1.00 0.00 H new ATOM 0 HG21 THR A 19 -13.180 -12.242 3.113 1.00 0.00 H new ATOM 0 HG22 THR A 19 -12.212 -10.856 2.557 1.00 0.00 H new ATOM 0 HG23 THR A 19 -13.004 -11.921 1.371 1.00 0.00 H new ATOM 249 N GLU A 20 -11.957 -12.308 -0.567 1.00 0.00 N ATOM 250 CA GLU A 20 -12.487 -12.711 -1.911 1.00 0.00 C ATOM 251 C GLU A 20 -11.432 -12.409 -2.956 1.00 0.00 C ATOM 252 O GLU A 20 -10.434 -13.089 -3.066 1.00 0.00 O ATOM 253 CB GLU A 20 -13.769 -11.924 -2.209 1.00 0.00 C ATOM 254 CG GLU A 20 -13.695 -10.533 -1.564 1.00 0.00 C ATOM 255 CD GLU A 20 -14.523 -10.525 -0.277 1.00 0.00 C ATOM 256 OE1 GLU A 20 -15.723 -10.723 -0.367 1.00 0.00 O ATOM 257 OE2 GLU A 20 -13.942 -10.320 0.778 1.00 0.00 O ATOM 0 H GLU A 20 -12.568 -11.696 -0.027 1.00 0.00 H new ATOM 0 HA GLU A 20 -12.719 -13.776 -1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -13.904 -11.827 -3.286 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -14.635 -12.465 -1.827 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.659 -10.277 -1.344 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -14.070 -9.779 -2.256 1.00 0.00 H new ATOM 264 N TYR A 21 -11.611 -11.381 -3.696 1.00 0.00 N ATOM 265 CA TYR A 21 -10.621 -11.018 -4.662 1.00 0.00 C ATOM 266 C TYR A 21 -9.503 -10.297 -3.909 1.00 0.00 C ATOM 267 O TYR A 21 -8.531 -9.859 -4.492 1.00 0.00 O ATOM 268 CB TYR A 21 -11.252 -10.101 -5.697 1.00 0.00 C ATOM 269 CG TYR A 21 -12.076 -9.029 -5.035 1.00 0.00 C ATOM 270 CD1 TYR A 21 -11.469 -7.838 -4.629 1.00 0.00 C ATOM 271 CD2 TYR A 21 -13.450 -9.216 -4.841 1.00 0.00 C ATOM 272 CE1 TYR A 21 -12.229 -6.834 -4.025 1.00 0.00 C ATOM 273 CE2 TYR A 21 -14.212 -8.212 -4.239 1.00 0.00 C ATOM 274 CZ TYR A 21 -13.604 -7.020 -3.830 1.00 0.00 C ATOM 275 OH TYR A 21 -14.358 -6.029 -3.238 1.00 0.00 O ATOM 0 H TYR A 21 -12.428 -10.771 -3.659 1.00 0.00 H new ATOM 0 HA TYR A 21 -10.222 -11.890 -5.179 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -10.473 -9.642 -6.305 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -11.880 -10.684 -6.370 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.410 -7.693 -4.783 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -13.920 -10.136 -5.157 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -11.757 -5.915 -3.709 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -15.272 -8.356 -4.089 1.00 0.00 H new ATOM 0 HH TYR A 21 -15.292 -6.320 -3.179 1.00 0.00 H new ATOM 285 N ILE A 22 -9.638 -10.181 -2.584 1.00 0.00 N ATOM 286 CA ILE A 22 -8.586 -9.502 -1.778 1.00 0.00 C ATOM 287 C ILE A 22 -8.115 -8.282 -2.525 1.00 0.00 C ATOM 288 O ILE A 22 -6.938 -8.075 -2.688 1.00 0.00 O ATOM 289 CB ILE A 22 -7.417 -10.468 -1.545 1.00 0.00 C ATOM 290 CG1 ILE A 22 -6.293 -9.734 -0.815 1.00 0.00 C ATOM 291 CG2 ILE A 22 -6.899 -10.998 -2.886 1.00 0.00 C ATOM 292 CD1 ILE A 22 -5.656 -10.668 0.217 1.00 0.00 C ATOM 0 H ILE A 22 -10.433 -10.531 -2.049 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.988 -9.201 -0.811 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.760 -11.308 -0.941 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.541 -9.397 -1.529 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.686 -8.845 -0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.069 -11.683 -2.711 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -7.701 -11.525 -3.403 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.558 -10.164 -3.499 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.854 -10.143 0.737 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.411 -10.983 0.938 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.248 -11.544 -0.288 1.00 0.00 H new ATOM 304 N GLY A 23 -9.044 -7.467 -2.999 1.00 0.00 N ATOM 305 CA GLY A 23 -8.653 -6.249 -3.770 1.00 0.00 C ATOM 306 C GLY A 23 -7.552 -6.650 -4.727 1.00 0.00 C ATOM 307 O GLY A 23 -7.797 -7.124 -5.818 1.00 0.00 O ATOM 0 H GLY A 23 -10.048 -7.600 -2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.508 -5.850 -4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.309 -5.464 -3.097 1.00 0.00 H new ATOM 311 N TYR A 24 -6.345 -6.516 -4.306 1.00 0.00 N ATOM 312 CA TYR A 24 -5.223 -6.939 -5.145 1.00 0.00 C ATOM 313 C TYR A 24 -3.928 -6.626 -4.431 1.00 0.00 C ATOM 314 O TYR A 24 -2.941 -6.246 -5.029 1.00 0.00 O ATOM 315 CB TYR A 24 -5.278 -6.262 -6.498 1.00 0.00 C ATOM 316 CG TYR A 24 -5.039 -7.316 -7.538 1.00 0.00 C ATOM 317 CD1 TYR A 24 -5.778 -8.510 -7.506 1.00 0.00 C ATOM 318 CD2 TYR A 24 -4.065 -7.124 -8.510 1.00 0.00 C ATOM 319 CE1 TYR A 24 -5.535 -9.504 -8.454 1.00 0.00 C ATOM 320 CE2 TYR A 24 -3.821 -8.115 -9.463 1.00 0.00 C ATOM 321 CZ TYR A 24 -4.555 -9.309 -9.436 1.00 0.00 C ATOM 322 OH TYR A 24 -4.311 -10.291 -10.376 1.00 0.00 O ATOM 0 H TYR A 24 -6.085 -6.125 -3.401 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.284 -8.013 -5.318 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.247 -5.786 -6.650 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -4.524 -5.478 -6.566 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.533 -8.658 -6.748 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.496 -6.207 -8.529 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -6.102 -10.423 -8.431 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.067 -7.962 -10.221 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.601 -9.994 -10.983 1.00 0.00 H new ATOM 332 N ALA A 25 -3.923 -6.811 -3.142 1.00 0.00 N ATOM 333 CA ALA A 25 -2.704 -6.561 -2.355 1.00 0.00 C ATOM 334 C ALA A 25 -2.145 -7.908 -1.908 1.00 0.00 C ATOM 335 O ALA A 25 -0.975 -8.047 -1.645 1.00 0.00 O ATOM 336 CB ALA A 25 -3.052 -5.712 -1.130 1.00 0.00 C ATOM 0 H ALA A 25 -4.727 -7.129 -2.601 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.966 -6.027 -2.954 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.150 -5.527 -0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.476 -4.762 -1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.779 -6.242 -0.515 1.00 0.00 H new ATOM 342 N TRP A 26 -2.993 -8.904 -1.819 1.00 0.00 N ATOM 343 CA TRP A 26 -2.533 -10.259 -1.386 1.00 0.00 C ATOM 344 C TRP A 26 -1.126 -10.554 -1.920 1.00 0.00 C ATOM 345 O TRP A 26 -0.359 -11.273 -1.311 1.00 0.00 O ATOM 346 CB TRP A 26 -3.531 -11.315 -1.906 1.00 0.00 C ATOM 347 CG TRP A 26 -3.093 -11.871 -3.248 1.00 0.00 C ATOM 348 CD1 TRP A 26 -2.752 -13.161 -3.466 1.00 0.00 C ATOM 349 CD2 TRP A 26 -2.944 -11.188 -4.540 1.00 0.00 C ATOM 350 NE1 TRP A 26 -2.416 -13.320 -4.794 1.00 0.00 N ATOM 351 CE2 TRP A 26 -2.517 -12.138 -5.497 1.00 0.00 C ATOM 352 CE3 TRP A 26 -3.138 -9.856 -4.974 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -2.291 -11.789 -6.827 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -2.907 -9.505 -6.317 1.00 0.00 C ATOM 355 CH2 TRP A 26 -2.486 -10.472 -7.239 1.00 0.00 C ATOM 0 H TRP A 26 -3.989 -8.835 -2.029 1.00 0.00 H new ATOM 0 HA TRP A 26 -2.492 -10.292 -0.297 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.615 -12.127 -1.183 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.521 -10.868 -2.000 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.744 -13.942 -2.720 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.127 -14.207 -5.207 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.465 -9.104 -4.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -1.966 -12.536 -7.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.055 -8.485 -6.639 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -2.313 -10.197 -8.269 1.00 0.00 H new ATOM 366 N ALA A 27 -0.787 -10.012 -3.044 1.00 0.00 N ATOM 367 CA ALA A 27 0.556 -10.268 -3.606 1.00 0.00 C ATOM 368 C ALA A 27 1.197 -8.943 -4.000 1.00 0.00 C ATOM 369 O ALA A 27 2.160 -8.502 -3.406 1.00 0.00 O ATOM 370 CB ALA A 27 0.434 -11.163 -4.842 1.00 0.00 C ATOM 0 H ALA A 27 -1.384 -9.400 -3.601 1.00 0.00 H new ATOM 0 HA ALA A 27 1.174 -10.767 -2.859 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.425 -11.350 -5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.027 -12.110 -4.561 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.183 -10.667 -5.591 1.00 0.00 H new ATOM 376 N MET A 28 0.672 -8.311 -5.005 1.00 0.00 N ATOM 377 CA MET A 28 1.231 -7.032 -5.458 1.00 0.00 C ATOM 378 C MET A 28 1.562 -6.138 -4.257 1.00 0.00 C ATOM 379 O MET A 28 2.428 -5.293 -4.331 1.00 0.00 O ATOM 380 CB MET A 28 0.211 -6.323 -6.348 1.00 0.00 C ATOM 381 CG MET A 28 -0.024 -7.147 -7.613 1.00 0.00 C ATOM 382 SD MET A 28 0.863 -6.390 -8.997 1.00 0.00 S ATOM 383 CE MET A 28 2.067 -7.715 -9.251 1.00 0.00 C ATOM 0 H MET A 28 -0.135 -8.639 -5.536 1.00 0.00 H new ATOM 0 HA MET A 28 2.146 -7.225 -6.018 1.00 0.00 H new ATOM 0 HB2 MET A 28 -0.727 -6.190 -5.809 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.572 -5.329 -6.611 1.00 0.00 H new ATOM 0 HG2 MET A 28 0.320 -8.170 -7.463 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.090 -7.198 -7.834 1.00 0.00 H new ATOM 0 HE1 MET A 28 2.729 -7.452 -10.076 1.00 0.00 H new ATOM 0 HE2 MET A 28 2.655 -7.852 -8.343 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.544 -8.642 -9.487 1.00 0.00 H new ATOM 393 N VAL A 29 0.873 -6.302 -3.154 1.00 0.00 N ATOM 394 CA VAL A 29 1.159 -5.435 -1.970 1.00 0.00 C ATOM 395 C VAL A 29 2.627 -5.588 -1.547 1.00 0.00 C ATOM 396 O VAL A 29 3.331 -4.615 -1.355 1.00 0.00 O ATOM 397 CB VAL A 29 0.231 -5.826 -0.807 1.00 0.00 C ATOM 398 CG1 VAL A 29 0.789 -7.052 -0.069 1.00 0.00 C ATOM 399 CG2 VAL A 29 0.126 -4.654 0.173 1.00 0.00 C ATOM 0 H VAL A 29 0.133 -6.991 -3.023 1.00 0.00 H new ATOM 0 HA VAL A 29 0.979 -4.394 -2.237 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.754 -6.069 -1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.122 -7.317 0.751 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.864 -7.890 -0.761 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.777 -6.819 0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.531 -4.928 0.999 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.116 -4.415 0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.282 -3.784 -0.342 1.00 0.00 H new ATOM 409 N VAL A 30 3.091 -6.797 -1.401 1.00 0.00 N ATOM 410 CA VAL A 30 4.506 -7.006 -0.988 1.00 0.00 C ATOM 411 C VAL A 30 5.421 -6.778 -2.187 1.00 0.00 C ATOM 412 O VAL A 30 6.578 -6.432 -2.044 1.00 0.00 O ATOM 413 CB VAL A 30 4.677 -8.436 -0.474 1.00 0.00 C ATOM 414 CG1 VAL A 30 6.153 -8.700 -0.166 1.00 0.00 C ATOM 415 CG2 VAL A 30 3.852 -8.617 0.802 1.00 0.00 C ATOM 0 H VAL A 30 2.551 -7.650 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 30 4.766 -6.303 -0.196 1.00 0.00 H new ATOM 0 HB VAL A 30 4.336 -9.138 -1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.272 -9.720 0.200 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.743 -8.569 -1.073 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.497 -7.999 0.595 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.972 -9.636 1.171 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.196 -7.913 1.560 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.800 -8.431 0.585 1.00 0.00 H new ATOM 425 N VAL A 31 4.913 -6.961 -3.369 1.00 0.00 N ATOM 426 CA VAL A 31 5.752 -6.750 -4.572 1.00 0.00 C ATOM 427 C VAL A 31 6.174 -5.283 -4.637 1.00 0.00 C ATOM 428 O VAL A 31 7.333 -4.951 -4.463 1.00 0.00 O ATOM 429 CB VAL A 31 4.950 -7.112 -5.819 1.00 0.00 C ATOM 430 CG1 VAL A 31 5.721 -6.682 -7.067 1.00 0.00 C ATOM 431 CG2 VAL A 31 4.727 -8.627 -5.854 1.00 0.00 C ATOM 0 H VAL A 31 3.952 -7.248 -3.553 1.00 0.00 H new ATOM 0 HA VAL A 31 6.639 -7.381 -4.520 1.00 0.00 H new ATOM 0 HB VAL A 31 3.988 -6.600 -5.795 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.147 -6.941 -7.957 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.883 -5.604 -7.041 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.683 -7.193 -7.094 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.154 -8.890 -6.743 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.690 -9.136 -5.879 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.177 -8.934 -4.964 1.00 0.00 H new ATOM 441 N ILE A 32 5.250 -4.397 -4.891 1.00 0.00 N ATOM 442 CA ILE A 32 5.609 -2.967 -4.969 1.00 0.00 C ATOM 443 C ILE A 32 6.142 -2.488 -3.650 1.00 0.00 C ATOM 444 O ILE A 32 7.204 -1.976 -3.588 1.00 0.00 O ATOM 445 CB ILE A 32 4.403 -2.155 -5.347 1.00 0.00 C ATOM 446 CG1 ILE A 32 4.723 -0.662 -5.228 1.00 0.00 C ATOM 447 CG2 ILE A 32 3.223 -2.498 -4.439 1.00 0.00 C ATOM 448 CD1 ILE A 32 3.868 0.122 -6.224 1.00 0.00 C ATOM 0 H ILE A 32 4.264 -4.609 -5.047 1.00 0.00 H new ATOM 0 HA ILE A 32 6.381 -2.845 -5.729 1.00 0.00 H new ATOM 0 HB ILE A 32 4.136 -2.389 -6.377 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.527 -0.317 -4.213 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.781 -0.489 -5.425 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.357 -1.901 -4.726 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.983 -3.557 -4.539 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.486 -2.281 -3.404 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.095 1.185 -6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.086 -0.217 -7.237 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.813 -0.042 -6.006 1.00 0.00 H new ATOM 460 N VAL A 33 5.422 -2.647 -2.580 1.00 0.00 N ATOM 461 CA VAL A 33 5.965 -2.168 -1.288 1.00 0.00 C ATOM 462 C VAL A 33 7.390 -2.668 -1.153 1.00 0.00 C ATOM 463 O VAL A 33 8.206 -2.077 -0.472 1.00 0.00 O ATOM 464 CB VAL A 33 5.111 -2.689 -0.134 1.00 0.00 C ATOM 465 CG1 VAL A 33 5.807 -2.392 1.193 1.00 0.00 C ATOM 466 CG2 VAL A 33 3.744 -1.999 -0.155 1.00 0.00 C ATOM 0 H VAL A 33 4.499 -3.079 -2.544 1.00 0.00 H new ATOM 0 HA VAL A 33 5.950 -1.079 -1.258 1.00 0.00 H new ATOM 0 HB VAL A 33 4.978 -3.765 -0.242 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.196 -2.764 2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.780 -2.884 1.212 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.942 -1.316 1.300 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.136 -2.372 0.669 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.878 -0.922 -0.049 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.244 -2.211 -1.100 1.00 0.00 H new ATOM 476 N GLY A 34 7.716 -3.729 -1.834 1.00 0.00 N ATOM 477 CA GLY A 34 9.109 -4.224 -1.776 1.00 0.00 C ATOM 478 C GLY A 34 9.977 -3.179 -2.459 1.00 0.00 C ATOM 479 O GLY A 34 10.976 -2.731 -1.932 1.00 0.00 O ATOM 0 H GLY A 34 7.081 -4.268 -2.423 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.424 -4.372 -0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.198 -5.188 -2.278 1.00 0.00 H new ATOM 483 N ALA A 35 9.581 -2.776 -3.636 1.00 0.00 N ATOM 484 CA ALA A 35 10.346 -1.744 -4.380 1.00 0.00 C ATOM 485 C ALA A 35 10.215 -0.373 -3.676 1.00 0.00 C ATOM 486 O ALA A 35 11.200 0.280 -3.411 1.00 0.00 O ATOM 487 CB ALA A 35 9.800 -1.638 -5.805 1.00 0.00 C ATOM 0 H ALA A 35 8.751 -3.124 -4.116 1.00 0.00 H new ATOM 0 HA ALA A 35 11.397 -2.030 -4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.360 -0.881 -6.354 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.903 -2.600 -6.307 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.747 -1.357 -5.771 1.00 0.00 H new ATOM 493 N THR A 36 9.007 0.079 -3.373 1.00 0.00 N ATOM 494 CA THR A 36 8.868 1.401 -2.701 1.00 0.00 C ATOM 495 C THR A 36 9.667 1.398 -1.397 1.00 0.00 C ATOM 496 O THR A 36 10.629 2.118 -1.247 1.00 0.00 O ATOM 497 CB THR A 36 7.393 1.664 -2.395 1.00 0.00 C ATOM 498 OG1 THR A 36 6.592 1.123 -3.439 1.00 0.00 O ATOM 499 CG2 THR A 36 7.152 3.168 -2.291 1.00 0.00 C ATOM 0 H THR A 36 8.133 -0.411 -3.563 1.00 0.00 H new ATOM 0 HA THR A 36 9.248 2.184 -3.357 1.00 0.00 H new ATOM 0 HB THR A 36 7.127 1.191 -1.450 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.646 1.289 -3.245 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.100 3.354 -2.073 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.767 3.581 -1.491 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.417 3.645 -3.235 1.00 0.00 H new ATOM 507 N ILE A 37 9.268 0.593 -0.457 1.00 0.00 N ATOM 508 CA ILE A 37 9.994 0.534 0.849 1.00 0.00 C ATOM 509 C ILE A 37 11.424 0.037 0.633 1.00 0.00 C ATOM 510 O ILE A 37 12.275 0.163 1.492 1.00 0.00 O ATOM 511 CB ILE A 37 9.273 -0.437 1.763 1.00 0.00 C ATOM 512 CG1 ILE A 37 7.872 0.097 2.075 1.00 0.00 C ATOM 513 CG2 ILE A 37 10.062 -0.596 3.063 1.00 0.00 C ATOM 514 CD1 ILE A 37 7.986 1.379 2.904 1.00 0.00 C ATOM 0 H ILE A 37 8.466 -0.033 -0.533 1.00 0.00 H new ATOM 0 HA ILE A 37 10.022 1.530 1.292 1.00 0.00 H new ATOM 0 HB ILE A 37 9.189 -1.405 1.270 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.333 0.297 1.149 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.299 -0.652 2.622 1.00 0.00 H new ATOM 0 HG21 ILE A 37 9.544 -1.294 3.720 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.058 -0.979 2.840 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.148 0.372 3.557 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.989 1.759 3.126 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.508 1.164 3.836 1.00 0.00 H new ATOM 0 HD13 ILE A 37 8.542 2.128 2.341 1.00 0.00 H new ATOM 526 N GLY A 38 11.689 -0.527 -0.502 1.00 0.00 N ATOM 527 CA GLY A 38 13.061 -1.043 -0.785 1.00 0.00 C ATOM 528 C GLY A 38 13.971 0.131 -1.089 1.00 0.00 C ATOM 529 O GLY A 38 14.757 0.551 -0.264 1.00 0.00 O ATOM 0 H GLY A 38 11.015 -0.657 -1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 38 13.438 -1.601 0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 38 13.039 -1.732 -1.629 1.00 0.00 H new ATOM 533 N ILE A 39 13.861 0.685 -2.261 1.00 0.00 N ATOM 534 CA ILE A 39 14.705 1.849 -2.604 1.00 0.00 C ATOM 535 C ILE A 39 14.389 2.977 -1.624 1.00 0.00 C ATOM 536 O ILE A 39 15.119 3.940 -1.515 1.00 0.00 O ATOM 537 CB ILE A 39 14.400 2.307 -4.032 1.00 0.00 C ATOM 538 CG1 ILE A 39 15.459 3.319 -4.477 1.00 0.00 C ATOM 539 CG2 ILE A 39 13.019 2.967 -4.075 1.00 0.00 C ATOM 540 CD1 ILE A 39 15.875 3.024 -5.919 1.00 0.00 C ATOM 0 H ILE A 39 13.221 0.379 -2.994 1.00 0.00 H new ATOM 0 HA ILE A 39 15.759 1.579 -2.540 1.00 0.00 H new ATOM 0 HB ILE A 39 14.412 1.445 -4.700 1.00 0.00 H new ATOM 0 HG12 ILE A 39 15.063 4.332 -4.402 1.00 0.00 H new ATOM 0 HG13 ILE A 39 16.327 3.266 -3.819 1.00 0.00 H new ATOM 0 HG21 ILE A 39 12.803 3.293 -5.092 1.00 0.00 H new ATOM 0 HG22 ILE A 39 12.263 2.250 -3.755 1.00 0.00 H new ATOM 0 HG23 ILE A 39 13.007 3.829 -3.408 1.00 0.00 H new ATOM 0 HD11 ILE A 39 16.629 3.745 -6.235 1.00 0.00 H new ATOM 0 HD12 ILE A 39 16.288 2.017 -5.980 1.00 0.00 H new ATOM 0 HD13 ILE A 39 15.005 3.099 -6.571 1.00 0.00 H new ATOM 552 N LYS A 40 13.297 2.862 -0.901 1.00 0.00 N ATOM 553 CA LYS A 40 12.942 3.930 0.075 1.00 0.00 C ATOM 554 C LYS A 40 13.873 3.833 1.284 1.00 0.00 C ATOM 555 O LYS A 40 14.796 4.604 1.432 1.00 0.00 O ATOM 556 CB LYS A 40 11.488 3.745 0.529 1.00 0.00 C ATOM 557 CG LYS A 40 11.183 4.669 1.714 1.00 0.00 C ATOM 558 CD LYS A 40 10.855 6.069 1.197 1.00 0.00 C ATOM 559 CE LYS A 40 11.627 7.107 2.011 1.00 0.00 C ATOM 560 NZ LYS A 40 11.334 8.470 1.483 1.00 0.00 N ATOM 0 H LYS A 40 12.645 2.079 -0.948 1.00 0.00 H new ATOM 0 HA LYS A 40 13.051 4.908 -0.393 1.00 0.00 H new ATOM 0 HB2 LYS A 40 10.811 3.964 -0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 40 11.317 2.707 0.814 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.344 4.276 2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.039 4.710 2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.118 6.150 0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.784 6.255 1.274 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.345 7.044 3.062 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.697 6.906 1.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.859 9.177 2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.624 8.526 0.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.314 8.659 1.558 1.00 0.00 H new ATOM 574 N LEU A 41 13.631 2.891 2.149 1.00 0.00 N ATOM 575 CA LEU A 41 14.495 2.741 3.356 1.00 0.00 C ATOM 576 C LEU A 41 15.969 2.687 2.943 1.00 0.00 C ATOM 577 O LEU A 41 16.844 3.096 3.680 1.00 0.00 O ATOM 578 CB LEU A 41 14.129 1.447 4.084 1.00 0.00 C ATOM 579 CG LEU A 41 13.494 1.781 5.433 1.00 0.00 C ATOM 580 CD1 LEU A 41 12.499 0.685 5.815 1.00 0.00 C ATOM 581 CD2 LEU A 41 14.586 1.871 6.503 1.00 0.00 C ATOM 0 H LEU A 41 12.871 2.215 2.074 1.00 0.00 H new ATOM 0 HA LEU A 41 14.338 3.595 4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 41 13.437 0.861 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 41 15.020 0.836 4.231 1.00 0.00 H new ATOM 0 HG LEU A 41 12.974 2.736 5.361 1.00 0.00 H new ATOM 0 HD11 LEU A 41 12.046 0.924 6.777 1.00 0.00 H new ATOM 0 HD12 LEU A 41 11.721 0.619 5.055 1.00 0.00 H new ATOM 0 HD13 LEU A 41 13.019 -0.270 5.886 1.00 0.00 H new ATOM 0 HD21 LEU A 41 14.133 2.109 7.466 1.00 0.00 H new ATOM 0 HD22 LEU A 41 15.106 0.916 6.573 1.00 0.00 H new ATOM 0 HD23 LEU A 41 15.297 2.652 6.233 1.00 0.00 H new ATOM 593 N PHE A 42 16.252 2.178 1.778 1.00 0.00 N ATOM 594 CA PHE A 42 17.671 2.090 1.329 1.00 0.00 C ATOM 595 C PHE A 42 18.184 3.482 0.941 1.00 0.00 C ATOM 596 O PHE A 42 19.041 4.043 1.594 1.00 0.00 O ATOM 597 CB PHE A 42 17.764 1.155 0.117 1.00 0.00 C ATOM 598 CG PHE A 42 17.957 -0.275 0.583 1.00 0.00 C ATOM 599 CD1 PHE A 42 17.631 -0.643 1.897 1.00 0.00 C ATOM 600 CD2 PHE A 42 18.463 -1.234 -0.305 1.00 0.00 C ATOM 601 CE1 PHE A 42 17.810 -1.966 2.320 1.00 0.00 C ATOM 602 CE2 PHE A 42 18.642 -2.557 0.120 1.00 0.00 C ATOM 603 CZ PHE A 42 18.316 -2.923 1.432 1.00 0.00 C ATOM 0 H PHE A 42 15.564 1.819 1.116 1.00 0.00 H new ATOM 0 HA PHE A 42 18.281 1.698 2.143 1.00 0.00 H new ATOM 0 HB2 PHE A 42 16.857 1.232 -0.483 1.00 0.00 H new ATOM 0 HB3 PHE A 42 18.595 1.454 -0.521 1.00 0.00 H new ATOM 0 HD1 PHE A 42 17.242 0.095 2.583 1.00 0.00 H new ATOM 0 HD2 PHE A 42 18.715 -0.953 -1.317 1.00 0.00 H new ATOM 0 HE1 PHE A 42 17.558 -2.248 3.331 1.00 0.00 H new ATOM 0 HE2 PHE A 42 19.032 -3.295 -0.565 1.00 0.00 H new ATOM 0 HZ PHE A 42 18.455 -3.943 1.759 1.00 0.00 H new ATOM 613 N LYS A 43 17.673 4.036 -0.126 1.00 0.00 N ATOM 614 CA LYS A 43 18.138 5.387 -0.569 1.00 0.00 C ATOM 615 C LYS A 43 17.447 6.490 0.251 1.00 0.00 C ATOM 616 O LYS A 43 17.489 7.651 -0.106 1.00 0.00 O ATOM 617 CB LYS A 43 17.806 5.574 -2.052 1.00 0.00 C ATOM 618 CG LYS A 43 18.909 4.947 -2.907 1.00 0.00 C ATOM 619 CD LYS A 43 19.937 6.017 -3.278 1.00 0.00 C ATOM 620 CE LYS A 43 21.310 5.621 -2.728 1.00 0.00 C ATOM 621 NZ LYS A 43 22.256 5.405 -3.861 1.00 0.00 N ATOM 0 H LYS A 43 16.953 3.613 -0.712 1.00 0.00 H new ATOM 0 HA LYS A 43 19.215 5.458 -0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 43 16.846 5.111 -2.282 1.00 0.00 H new ATOM 0 HB3 LYS A 43 17.711 6.635 -2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 43 19.392 4.138 -2.360 1.00 0.00 H new ATOM 0 HG3 LYS A 43 18.481 4.511 -3.809 1.00 0.00 H new ATOM 0 HD2 LYS A 43 19.986 6.129 -4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 43 19.635 6.982 -2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 43 21.688 6.402 -2.068 1.00 0.00 H new ATOM 0 HE3 LYS A 43 21.227 4.712 -2.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 23.189 5.136 -3.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 21.896 4.646 -4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 22.344 6.283 -4.412 1.00 0.00 H new ATOM 635 N LYS A 44 16.818 6.147 1.342 1.00 0.00 N ATOM 636 CA LYS A 44 16.139 7.191 2.165 1.00 0.00 C ATOM 637 C LYS A 44 17.201 8.022 2.891 1.00 0.00 C ATOM 638 O LYS A 44 17.067 9.219 3.054 1.00 0.00 O ATOM 639 CB LYS A 44 15.213 6.516 3.188 1.00 0.00 C ATOM 640 CG LYS A 44 14.855 7.506 4.302 1.00 0.00 C ATOM 641 CD LYS A 44 13.620 7.005 5.051 1.00 0.00 C ATOM 642 CE LYS A 44 13.212 8.031 6.110 1.00 0.00 C ATOM 643 NZ LYS A 44 12.062 8.834 5.606 1.00 0.00 N ATOM 0 H LYS A 44 16.744 5.194 1.699 1.00 0.00 H new ATOM 0 HA LYS A 44 15.544 7.841 1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.306 6.167 2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.703 5.640 3.612 1.00 0.00 H new ATOM 0 HG2 LYS A 44 15.693 7.613 4.991 1.00 0.00 H new ATOM 0 HG3 LYS A 44 14.662 8.492 3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.799 6.842 4.352 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.832 6.045 5.522 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.938 7.525 7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.053 8.685 6.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 11.784 9.532 6.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 12.339 9.328 4.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.259 8.204 5.407 1.00 0.00 H new ATOM 657 N PHE A 45 18.256 7.393 3.327 1.00 0.00 N ATOM 658 CA PHE A 45 19.331 8.135 4.041 1.00 0.00 C ATOM 659 C PHE A 45 20.486 7.178 4.336 1.00 0.00 C ATOM 660 O PHE A 45 21.166 7.297 5.336 1.00 0.00 O ATOM 661 CB PHE A 45 18.781 8.693 5.356 1.00 0.00 C ATOM 662 CG PHE A 45 18.625 10.193 5.246 1.00 0.00 C ATOM 663 CD1 PHE A 45 19.758 11.016 5.224 1.00 0.00 C ATOM 664 CD2 PHE A 45 17.347 10.759 5.169 1.00 0.00 C ATOM 665 CE1 PHE A 45 19.612 12.406 5.124 1.00 0.00 C ATOM 666 CE2 PHE A 45 17.201 12.148 5.070 1.00 0.00 C ATOM 667 CZ PHE A 45 18.333 12.971 5.047 1.00 0.00 C ATOM 0 H PHE A 45 18.420 6.392 3.219 1.00 0.00 H new ATOM 0 HA PHE A 45 19.684 8.959 3.421 1.00 0.00 H new ATOM 0 HB2 PHE A 45 17.819 8.233 5.584 1.00 0.00 H new ATOM 0 HB3 PHE A 45 19.454 8.447 6.177 1.00 0.00 H new ATOM 0 HD1 PHE A 45 20.744 10.579 5.284 1.00 0.00 H new ATOM 0 HD2 PHE A 45 16.473 10.124 5.186 1.00 0.00 H new ATOM 0 HE1 PHE A 45 20.485 13.041 5.106 1.00 0.00 H new ATOM 0 HE2 PHE A 45 16.215 12.584 5.011 1.00 0.00 H new ATOM 0 HZ PHE A 45 18.220 14.042 4.970 1.00 0.00 H new ATOM 677 N THR A 46 20.707 6.222 3.474 1.00 0.00 N ATOM 678 CA THR A 46 21.810 5.248 3.701 1.00 0.00 C ATOM 679 C THR A 46 21.376 4.229 4.758 1.00 0.00 C ATOM 680 O THR A 46 22.183 3.495 5.293 1.00 0.00 O ATOM 681 CB THR A 46 23.059 5.988 4.186 1.00 0.00 C ATOM 682 OG1 THR A 46 22.990 7.349 3.779 1.00 0.00 O ATOM 683 CG2 THR A 46 24.304 5.333 3.586 1.00 0.00 C ATOM 0 H THR A 46 20.169 6.074 2.620 1.00 0.00 H new ATOM 0 HA THR A 46 22.037 4.733 2.768 1.00 0.00 H new ATOM 0 HB THR A 46 23.114 5.939 5.273 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.728 7.906 4.542 1.00 0.00 H new ATOM 0 HG21 THR A 46 25.194 5.859 3.931 1.00 0.00 H new ATOM 0 HG22 THR A 46 24.354 4.291 3.901 1.00 0.00 H new ATOM 0 HG23 THR A 46 24.252 5.382 2.498 1.00 0.00 H new ATOM 691 N SER A 47 20.104 4.180 5.060 1.00 0.00 N ATOM 692 CA SER A 47 19.609 3.210 6.083 1.00 0.00 C ATOM 693 C SER A 47 18.236 3.660 6.586 1.00 0.00 C ATOM 694 O SER A 47 17.213 3.287 6.049 1.00 0.00 O ATOM 695 CB SER A 47 20.584 3.161 7.257 1.00 0.00 C ATOM 696 OG SER A 47 21.384 1.989 7.156 1.00 0.00 O ATOM 0 H SER A 47 19.385 4.771 4.642 1.00 0.00 H new ATOM 0 HA SER A 47 19.530 2.220 5.634 1.00 0.00 H new ATOM 0 HB2 SER A 47 21.217 4.048 7.256 1.00 0.00 H new ATOM 0 HB3 SER A 47 20.036 3.161 8.199 1.00 0.00 H new ATOM 0 HG SER A 47 22.042 2.103 6.439 1.00 0.00 H new ATOM 702 N LYS A 48 18.210 4.464 7.615 1.00 0.00 N ATOM 703 CA LYS A 48 16.909 4.945 8.159 1.00 0.00 C ATOM 704 C LYS A 48 16.887 6.473 8.131 1.00 0.00 C ATOM 705 O LYS A 48 15.888 7.085 7.813 1.00 0.00 O ATOM 706 CB LYS A 48 16.749 4.460 9.602 1.00 0.00 C ATOM 707 CG LYS A 48 18.120 4.416 10.281 1.00 0.00 C ATOM 708 CD LYS A 48 17.945 4.100 11.767 1.00 0.00 C ATOM 709 CE LYS A 48 19.306 3.781 12.385 1.00 0.00 C ATOM 710 NZ LYS A 48 20.026 5.052 12.685 1.00 0.00 N ATOM 0 H LYS A 48 19.037 4.809 8.103 1.00 0.00 H new ATOM 0 HA LYS A 48 16.091 4.555 7.553 1.00 0.00 H new ATOM 0 HB2 LYS A 48 16.082 5.126 10.149 1.00 0.00 H new ATOM 0 HB3 LYS A 48 16.293 3.470 9.616 1.00 0.00 H new ATOM 0 HG2 LYS A 48 18.747 3.659 9.809 1.00 0.00 H new ATOM 0 HG3 LYS A 48 18.628 5.372 10.159 1.00 0.00 H new ATOM 0 HD2 LYS A 48 17.491 4.949 12.279 1.00 0.00 H new ATOM 0 HD3 LYS A 48 17.270 3.254 11.892 1.00 0.00 H new ATOM 0 HE2 LYS A 48 19.176 3.200 13.298 1.00 0.00 H new ATOM 0 HE3 LYS A 48 19.894 3.170 11.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 20.952 4.835 13.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 20.162 5.590 11.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 19.466 5.619 13.354 1.00 0.00 H new ATOM 724 N ALA A 49 17.987 7.094 8.461 1.00 0.00 N ATOM 725 CA ALA A 49 18.038 8.582 8.452 1.00 0.00 C ATOM 726 C ALA A 49 19.491 9.039 8.592 1.00 0.00 C ATOM 727 O ALA A 49 19.769 10.114 9.087 1.00 0.00 O ATOM 728 CB ALA A 49 17.217 9.127 9.622 1.00 0.00 C ATOM 0 H ALA A 49 18.854 6.633 8.737 1.00 0.00 H new ATOM 0 HA ALA A 49 17.626 8.956 7.515 1.00 0.00 H new ATOM 0 HB1 ALA A 49 17.254 10.216 9.616 1.00 0.00 H new ATOM 0 HB2 ALA A 49 16.182 8.798 9.525 1.00 0.00 H new ATOM 0 HB3 ALA A 49 17.629 8.755 10.560 1.00 0.00 H new ATOM 734 N SER A 50 20.421 8.230 8.159 1.00 0.00 N ATOM 735 CA SER A 50 21.856 8.618 8.269 1.00 0.00 C ATOM 736 C SER A 50 22.230 9.530 7.100 1.00 0.00 C ATOM 737 O SER A 50 22.018 10.726 7.216 1.00 0.00 O ATOM 738 CB SER A 50 22.727 7.362 8.235 1.00 0.00 C ATOM 739 OG SER A 50 22.195 6.397 9.134 1.00 0.00 O ATOM 740 OXT SER A 50 22.725 9.017 6.109 1.00 0.00 O ATOM 0 H SER A 50 20.249 7.319 7.735 1.00 0.00 H new ATOM 0 HA SER A 50 22.018 9.148 9.208 1.00 0.00 H new ATOM 0 HB2 SER A 50 22.760 6.955 7.224 1.00 0.00 H new ATOM 0 HB3 SER A 50 23.752 7.609 8.513 1.00 0.00 H new ATOM 0 HG SER A 50 22.750 5.590 9.113 1.00 0.00 H new TER 746 SER A 50