USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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 35 SER OG : rot 180:sc= 0.185 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.707 K(o=0.89,f=-3.9!) USER MOD Single : A 13 THR OG1 : rot 27:sc= 0.0774 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0523 X(o=-0.052,f=-0.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.00795 K(o=-0.008,f=-1.1) USER MOD Single : A 40 MET CE :methyl 169:sc=-0.00775 (180deg=-0.192) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -161:sc= -0.0808 (180deg=-1.02) USER MOD Single : A 45 ASN : amide:sc= -0.0404 K(o=-0.04,f=-1.3!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N THR A 13 0.513 4.696 -1.111 1.00 49.53 N ATOM 40 CA THR A 13 1.525 5.747 -1.112 1.00 50.07 C ATOM 41 C THR A 13 2.560 5.514 -2.206 1.00 50.51 C ATOM 42 O THR A 13 3.137 4.431 -2.306 1.00 49.49 O ATOM 43 CB THR A 13 2.242 5.842 0.247 1.00 50.14 C ATOM 44 OG1 THR A 13 1.279 6.084 1.282 1.00 49.34 O ATOM 45 CG2 THR A 13 3.261 6.972 0.235 1.00 49.73 C ATOM 0 HA THR A 13 1.003 6.685 -1.303 1.00 50.07 H new ATOM 0 HB THR A 13 2.760 4.901 0.434 1.00 50.14 H new ATOM 0 HG1 THR A 13 0.408 5.729 1.008 1.00 49.34 H new ATOM 0 HG21 THR A 13 3.758 7.024 1.204 1.00 49.73 H new ATOM 0 HG22 THR A 13 4.001 6.786 -0.543 1.00 49.73 H new ATOM 0 HG23 THR A 13 2.755 7.916 0.036 1.00 49.73 H new ATOM 53 N LYS A 14 2.789 6.535 -3.022 1.00 49.53 N ATOM 54 CA LYS A 14 3.711 6.425 -4.147 1.00 50.07 C ATOM 55 C LYS A 14 5.134 6.159 -3.670 1.00 50.51 C ATOM 56 O LYS A 14 5.860 5.365 -4.266 1.00 49.49 O ATOM 57 CB LYS A 14 3.671 7.694 -4.999 1.00 49.82 C ATOM 58 CG LYS A 14 2.370 7.899 -5.763 1.00 49.82 C ATOM 59 CD LYS A 14 2.388 9.201 -6.550 1.00 49.82 C ATOM 60 CE LYS A 14 1.073 9.426 -7.281 1.00 50.21 C ATOM 61 NZ LYS A 14 1.063 10.714 -8.026 1.00 49.70 N ATOM 0 H LYS A 14 2.349 7.450 -2.926 1.00 49.53 H new ATOM 0 HA LYS A 14 3.392 5.579 -4.757 1.00 50.07 H new ATOM 0 HB2 LYS A 14 3.838 8.556 -4.353 1.00 49.82 H new ATOM 0 HB3 LYS A 14 4.496 7.665 -5.711 1.00 49.82 H new ATOM 0 HG2 LYS A 14 2.210 7.063 -6.444 1.00 49.82 H new ATOM 0 HG3 LYS A 14 1.533 7.906 -5.065 1.00 49.82 H new ATOM 0 HD2 LYS A 14 2.577 10.034 -5.873 1.00 49.82 H new ATOM 0 HD3 LYS A 14 3.207 9.182 -7.269 1.00 49.82 H new ATOM 0 HE2 LYS A 14 0.899 8.604 -7.975 1.00 50.21 H new ATOM 0 HE3 LYS A 14 0.253 9.416 -6.563 1.00 50.21 H new ATOM 0 HZ1 LYS A 14 0.149 10.828 -8.510 1.00 49.70 H new ATOM 0 HZ2 LYS A 14 1.203 11.501 -7.361 1.00 49.70 H new ATOM 0 HZ3 LYS A 14 1.829 10.714 -8.729 1.00 49.70 H new ATOM 75 N GLU A 15 5.525 6.828 -2.590 1.00 49.53 N ATOM 76 CA GLU A 15 6.864 6.674 -2.037 1.00 50.07 C ATOM 77 C GLU A 15 7.085 5.260 -1.513 1.00 50.51 C ATOM 78 O GLU A 15 8.179 4.708 -1.629 1.00 49.49 O ATOM 79 CB GLU A 15 7.103 7.692 -0.919 1.00 49.82 C ATOM 80 CG GLU A 15 7.221 9.132 -1.395 1.00 49.72 C ATOM 81 CD GLU A 15 8.353 9.293 -2.373 1.00 50.62 C ATOM 82 OE1 GLU A 15 9.446 8.890 -2.058 1.00 49.24 O ATOM 83 OE2 GLU A 15 8.101 9.717 -3.477 1.00 49.24 O ATOM 0 H GLU A 15 4.932 7.483 -2.080 1.00 49.53 H new ATOM 0 HA GLU A 15 7.578 6.856 -2.840 1.00 50.07 H new ATOM 0 HB2 GLU A 15 6.285 7.625 -0.202 1.00 49.82 H new ATOM 0 HB3 GLU A 15 8.015 7.422 -0.387 1.00 49.82 H new ATOM 0 HG2 GLU A 15 6.286 9.440 -1.863 1.00 49.72 H new ATOM 0 HG3 GLU A 15 7.381 9.788 -0.539 1.00 49.72 H new ATOM 90 N GLU A 16 6.037 4.679 -0.937 1.00 49.53 N ATOM 91 CA GLU A 16 6.113 3.326 -0.399 1.00 50.07 C ATOM 92 C GLU A 16 6.186 2.293 -1.515 1.00 50.51 C ATOM 93 O GLU A 16 6.907 1.300 -1.409 1.00 49.49 O ATOM 94 CB GLU A 16 4.910 3.040 0.503 1.00 49.82 C ATOM 95 CG GLU A 16 4.918 3.802 1.822 1.00 49.72 C ATOM 96 CD GLU A 16 6.136 3.468 2.638 1.00 50.62 C ATOM 97 OE1 GLU A 16 6.385 2.305 2.849 1.00 49.24 O ATOM 98 OE2 GLU A 16 6.878 4.368 2.955 1.00 49.24 O ATOM 0 H GLU A 16 5.125 5.124 -0.831 1.00 49.53 H new ATOM 0 HA GLU A 16 7.025 3.254 0.193 1.00 50.07 H new ATOM 0 HB2 GLU A 16 3.997 3.287 -0.040 1.00 49.82 H new ATOM 0 HB3 GLU A 16 4.876 1.971 0.715 1.00 49.82 H new ATOM 0 HG2 GLU A 16 4.892 4.874 1.625 1.00 49.72 H new ATOM 0 HG3 GLU A 16 4.020 3.560 2.390 1.00 49.72 H new ATOM 105 N ALA A 17 5.437 2.531 -2.586 1.00 49.53 N ATOM 106 CA ALA A 17 5.456 1.649 -3.747 1.00 50.07 C ATOM 107 C ALA A 17 6.825 1.650 -4.416 1.00 50.51 C ATOM 108 O ALA A 17 7.337 0.600 -4.806 1.00 49.49 O ATOM 109 CB ALA A 17 4.376 2.055 -4.738 1.00 49.73 C ATOM 0 H ALA A 17 4.808 3.329 -2.674 1.00 49.53 H new ATOM 0 HA ALA A 17 5.252 0.634 -3.405 1.00 50.07 H new ATOM 0 HB1 ALA A 17 4.403 1.387 -5.599 1.00 49.73 H new ATOM 0 HB2 ALA A 17 3.399 1.990 -4.259 1.00 49.73 H new ATOM 0 HB3 ALA A 17 4.551 3.079 -5.067 1.00 49.73 H new ATOM 115 N LYS A 18 7.412 2.835 -4.548 1.00 49.53 N ATOM 116 CA LYS A 18 8.729 2.973 -5.160 1.00 50.07 C ATOM 117 C LYS A 18 9.815 2.393 -4.263 1.00 50.51 C ATOM 118 O LYS A 18 10.795 1.825 -4.747 1.00 49.49 O ATOM 119 CB LYS A 18 9.027 4.442 -5.464 1.00 49.82 C ATOM 120 CG LYS A 18 8.192 5.032 -6.593 1.00 49.82 C ATOM 121 CD LYS A 18 8.543 6.493 -6.836 1.00 49.82 C ATOM 122 CE LYS A 18 7.703 7.085 -7.958 1.00 50.21 C ATOM 123 NZ LYS A 18 8.036 8.515 -8.206 1.00 49.70 N ATOM 0 H LYS A 18 6.997 3.714 -4.239 1.00 49.53 H new ATOM 0 HA LYS A 18 8.723 2.413 -6.095 1.00 50.07 H new ATOM 0 HB2 LYS A 18 8.861 5.029 -4.560 1.00 49.82 H new ATOM 0 HB3 LYS A 18 10.082 4.541 -5.719 1.00 49.82 H new ATOM 0 HG2 LYS A 18 8.356 4.460 -7.506 1.00 49.82 H new ATOM 0 HG3 LYS A 18 7.133 4.946 -6.348 1.00 49.82 H new ATOM 0 HD2 LYS A 18 8.385 7.064 -5.921 1.00 49.82 H new ATOM 0 HD3 LYS A 18 9.600 6.578 -7.087 1.00 49.82 H new ATOM 0 HE2 LYS A 18 7.862 6.512 -8.871 1.00 50.21 H new ATOM 0 HE3 LYS A 18 6.646 6.997 -7.706 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 7.442 8.881 -8.977 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 7.861 9.067 -7.342 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 9.038 8.597 -8.472 1.00 49.70 H new ATOM 137 N GLN A 19 9.637 2.540 -2.954 1.00 49.53 N ATOM 138 CA GLN A 19 10.580 1.992 -1.986 1.00 50.07 C ATOM 139 C GLN A 19 10.603 0.471 -2.039 1.00 50.51 C ATOM 140 O GLN A 19 11.670 -0.144 -2.042 1.00 49.49 O ATOM 141 CB GLN A 19 10.222 2.455 -0.571 1.00 49.82 C ATOM 142 CG GLN A 19 11.208 2.009 0.496 1.00 49.82 C ATOM 143 CD GLN A 19 12.589 2.603 0.293 1.00 50.55 C ATOM 144 OE1 GLN A 19 12.733 3.801 0.033 1.00 49.45 O ATOM 145 NE2 GLN A 19 13.614 1.766 0.404 1.00 49.38 N ATOM 0 H GLN A 19 8.847 3.035 -2.539 1.00 49.53 H new ATOM 0 HA GLN A 19 11.573 2.360 -2.245 1.00 50.07 H new ATOM 0 HB2 GLN A 19 10.160 3.543 -0.561 1.00 49.82 H new ATOM 0 HB3 GLN A 19 9.232 2.077 -0.316 1.00 49.82 H new ATOM 0 HG2 GLN A 19 10.832 2.298 1.478 1.00 49.82 H new ATOM 0 HG3 GLN A 19 11.279 0.921 0.489 1.00 49.82 H new ATOM 0 HE21 GLN A 19 13.449 0.783 0.620 1.00 49.38 H new ATOM 0 HE22 GLN A 19 14.567 2.106 0.273 1.00 49.38 H new ATOM 154 N ALA A 20 9.419 -0.133 -2.082 1.00 49.53 N ATOM 155 CA ALA A 20 9.302 -1.583 -2.179 1.00 50.07 C ATOM 156 C ALA A 20 9.859 -2.094 -3.502 1.00 50.51 C ATOM 157 O ALA A 20 10.482 -3.153 -3.557 1.00 49.49 O ATOM 158 CB ALA A 20 7.852 -2.010 -2.010 1.00 49.73 C ATOM 0 H ALA A 20 8.527 0.360 -2.051 1.00 49.53 H new ATOM 0 HA ALA A 20 9.892 -2.023 -1.376 1.00 50.07 H new ATOM 0 HB1 ALA A 20 7.781 -3.095 -2.085 1.00 49.73 H new ATOM 0 HB2 ALA A 20 7.490 -1.689 -1.033 1.00 49.73 H new ATOM 0 HB3 ALA A 20 7.244 -1.552 -2.791 1.00 49.73 H new ATOM 164 N PHE A 21 9.630 -1.333 -4.567 1.00 49.53 N ATOM 165 CA PHE A 21 10.192 -1.655 -5.874 1.00 50.07 C ATOM 166 C PHE A 21 11.712 -1.732 -5.816 1.00 50.51 C ATOM 167 O PHE A 21 12.310 -2.718 -6.247 1.00 49.49 O ATOM 168 CB PHE A 21 9.758 -0.618 -6.911 1.00 49.82 C ATOM 169 CG PHE A 21 10.123 -0.985 -8.322 1.00 50.00 C ATOM 170 CD1 PHE A 21 10.392 -2.301 -8.665 1.00 49.88 C ATOM 171 CD2 PHE A 21 10.198 -0.013 -9.309 1.00 49.88 C ATOM 172 CE1 PHE A 21 10.729 -2.640 -9.962 1.00 49.88 C ATOM 173 CE2 PHE A 21 10.534 -0.348 -10.607 1.00 49.88 C ATOM 174 CZ PHE A 21 10.798 -1.663 -10.933 1.00 49.88 C ATOM 0 H PHE A 21 9.059 -0.488 -4.551 1.00 49.53 H new ATOM 0 HA PHE A 21 9.813 -2.633 -6.169 1.00 50.07 H new ATOM 0 HB2 PHE A 21 8.678 -0.484 -6.848 1.00 49.82 H new ATOM 0 HB3 PHE A 21 10.213 0.341 -6.665 1.00 49.82 H new ATOM 0 HD1 PHE A 21 10.338 -3.071 -7.910 1.00 49.88 H new ATOM 0 HD2 PHE A 21 9.991 1.017 -9.060 1.00 49.88 H new ATOM 0 HE1 PHE A 21 10.938 -3.669 -10.215 1.00 49.88 H new ATOM 0 HE2 PHE A 21 10.590 0.419 -11.366 1.00 49.88 H new ATOM 0 HZ PHE A 21 11.058 -1.927 -11.947 1.00 49.88 H new ATOM 184 N LYS A 22 12.333 -0.687 -5.279 1.00 49.53 N ATOM 185 CA LYS A 22 13.785 -0.637 -5.159 1.00 50.07 C ATOM 186 C LYS A 22 14.297 -1.712 -4.209 1.00 50.51 C ATOM 187 O LYS A 22 15.369 -2.279 -4.417 1.00 49.49 O ATOM 188 CB LYS A 22 14.236 0.745 -4.681 1.00 49.82 C ATOM 189 CG LYS A 22 14.032 1.859 -5.699 1.00 49.82 C ATOM 190 CD LYS A 22 14.478 3.204 -5.144 1.00 49.82 C ATOM 191 CE LYS A 22 14.229 4.325 -6.142 1.00 50.21 C ATOM 192 NZ LYS A 22 14.645 5.650 -5.606 1.00 49.70 N ATOM 0 H LYS A 22 11.852 0.138 -4.920 1.00 49.53 H new ATOM 0 HA LYS A 22 14.207 -0.826 -6.146 1.00 50.07 H new ATOM 0 HB2 LYS A 22 13.692 0.997 -3.771 1.00 49.82 H new ATOM 0 HB3 LYS A 22 15.293 0.698 -4.418 1.00 49.82 H new ATOM 0 HG2 LYS A 22 14.593 1.633 -6.606 1.00 49.82 H new ATOM 0 HG3 LYS A 22 12.980 1.910 -5.980 1.00 49.82 H new ATOM 0 HD2 LYS A 22 13.942 3.413 -4.218 1.00 49.82 H new ATOM 0 HD3 LYS A 22 15.539 3.164 -4.896 1.00 49.82 H new ATOM 0 HE2 LYS A 22 14.775 4.119 -7.063 1.00 50.21 H new ATOM 0 HE3 LYS A 22 13.170 4.354 -6.399 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 14.459 6.386 -6.317 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 14.106 5.859 -4.741 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 15.661 5.632 -5.385 1.00 49.70 H new ATOM 206 N GLU A 23 13.524 -1.988 -3.164 1.00 49.53 N ATOM 207 CA GLU A 23 13.880 -3.022 -2.200 1.00 50.07 C ATOM 208 C GLU A 23 14.074 -4.370 -2.884 1.00 50.51 C ATOM 209 O GLU A 23 15.090 -5.037 -2.686 1.00 49.49 O ATOM 210 CB GLU A 23 12.807 -3.135 -1.114 1.00 49.82 C ATOM 211 CG GLU A 23 13.102 -4.174 -0.043 1.00 49.72 C ATOM 212 CD GLU A 23 12.017 -4.212 0.996 1.00 50.62 C ATOM 213 OE1 GLU A 23 11.087 -3.450 0.885 1.00 49.24 O ATOM 214 OE2 GLU A 23 12.060 -5.077 1.840 1.00 49.24 O ATOM 0 H GLU A 23 12.646 -1.509 -2.963 1.00 49.53 H new ATOM 0 HA GLU A 23 14.824 -2.734 -1.737 1.00 50.07 H new ATOM 0 HB2 GLU A 23 12.688 -2.163 -0.636 1.00 49.82 H new ATOM 0 HB3 GLU A 23 11.855 -3.378 -1.585 1.00 49.82 H new ATOM 0 HG2 GLU A 23 13.201 -5.157 -0.504 1.00 49.72 H new ATOM 0 HG3 GLU A 23 14.056 -3.948 0.433 1.00 49.72 H new ATOM 221 N LEU A 24 13.095 -4.765 -3.690 1.00 49.53 N ATOM 222 CA LEU A 24 13.158 -6.033 -4.408 1.00 50.07 C ATOM 223 C LEU A 24 14.234 -6.002 -5.486 1.00 50.51 C ATOM 224 O LEU A 24 14.843 -7.026 -5.797 1.00 49.49 O ATOM 225 CB LEU A 24 11.794 -6.360 -5.026 1.00 49.82 C ATOM 226 CG LEU A 24 10.681 -6.683 -4.019 1.00 49.91 C ATOM 227 CD1 LEU A 24 9.366 -6.913 -4.751 1.00 49.73 C ATOM 228 CD2 LEU A 24 11.069 -7.909 -3.207 1.00 49.73 C ATOM 0 H LEU A 24 12.247 -4.225 -3.863 1.00 49.53 H new ATOM 0 HA LEU A 24 13.420 -6.814 -3.694 1.00 50.07 H new ATOM 0 HB2 LEU A 24 11.477 -5.514 -5.635 1.00 49.82 H new ATOM 0 HB3 LEU A 24 11.912 -7.210 -5.698 1.00 49.82 H new ATOM 0 HG LEU A 24 10.550 -5.841 -3.339 1.00 49.91 H new ATOM 0 HD11 LEU A 24 8.583 -7.141 -4.028 1.00 49.73 H new ATOM 0 HD12 LEU A 24 9.097 -6.015 -5.306 1.00 49.73 H new ATOM 0 HD13 LEU A 24 9.476 -7.748 -5.443 1.00 49.73 H new ATOM 0 HD21 LEU A 24 10.278 -8.137 -2.492 1.00 49.73 H new ATOM 0 HD22 LEU A 24 11.210 -8.758 -3.875 1.00 49.73 H new ATOM 0 HD23 LEU A 24 11.997 -7.711 -2.670 1.00 49.73 H new ATOM 240 N LEU A 25 14.465 -4.822 -6.051 1.00 49.53 N ATOM 241 CA LEU A 25 15.541 -4.634 -7.018 1.00 50.07 C ATOM 242 C LEU A 25 16.898 -4.937 -6.397 1.00 50.51 C ATOM 243 O LEU A 25 17.775 -5.508 -7.046 1.00 49.49 O ATOM 244 CB LEU A 25 15.514 -3.202 -7.567 1.00 49.82 C ATOM 245 CG LEU A 25 14.820 -3.036 -8.925 1.00 49.91 C ATOM 246 CD1 LEU A 25 13.710 -4.069 -9.073 1.00 49.73 C ATOM 247 CD2 LEU A 25 14.263 -1.625 -9.043 1.00 49.73 C ATOM 0 H LEU A 25 13.922 -3.981 -5.856 1.00 49.53 H new ATOM 0 HA LEU A 25 15.384 -5.333 -7.840 1.00 50.07 H new ATOM 0 HB2 LEU A 25 15.014 -2.561 -6.841 1.00 49.82 H new ATOM 0 HB3 LEU A 25 16.540 -2.844 -7.655 1.00 49.82 H new ATOM 0 HG LEU A 25 15.543 -3.195 -9.725 1.00 49.91 H new ATOM 0 HD11 LEU A 25 13.223 -3.944 -10.040 1.00 49.73 H new ATOM 0 HD12 LEU A 25 14.134 -5.071 -9.008 1.00 49.73 H new ATOM 0 HD13 LEU A 25 12.978 -3.933 -8.277 1.00 49.73 H new ATOM 0 HD21 LEU A 25 13.770 -1.508 -10.008 1.00 49.73 H new ATOM 0 HD22 LEU A 25 13.542 -1.450 -8.244 1.00 49.73 H new ATOM 0 HD23 LEU A 25 15.077 -0.905 -8.962 1.00 49.73 H new ATOM 259 N LYS A 26 17.066 -4.554 -5.136 1.00 49.53 N ATOM 260 CA LYS A 26 18.288 -4.854 -4.400 1.00 50.07 C ATOM 261 C LYS A 26 18.368 -6.333 -4.046 1.00 50.51 C ATOM 262 O LYS A 26 19.450 -6.920 -4.032 1.00 49.49 O ATOM 263 CB LYS A 26 18.372 -4.004 -3.131 1.00 49.82 C ATOM 264 CG LYS A 26 18.588 -2.518 -3.384 1.00 49.82 C ATOM 265 CD LYS A 26 18.614 -1.733 -2.080 1.00 49.82 C ATOM 266 CE LYS A 26 18.775 -0.241 -2.334 1.00 50.21 C ATOM 267 NZ LYS A 26 18.786 0.540 -1.067 1.00 49.70 N ATOM 0 H LYS A 26 16.370 -4.034 -4.602 1.00 49.53 H new ATOM 0 HA LYS A 26 19.133 -4.611 -5.044 1.00 50.07 H new ATOM 0 HB2 LYS A 26 17.453 -4.133 -2.560 1.00 49.82 H new ATOM 0 HB3 LYS A 26 19.187 -4.377 -2.511 1.00 49.82 H new ATOM 0 HG2 LYS A 26 19.526 -2.371 -3.918 1.00 49.82 H new ATOM 0 HG3 LYS A 26 17.793 -2.137 -4.025 1.00 49.82 H new ATOM 0 HD2 LYS A 26 17.692 -1.912 -1.527 1.00 49.82 H new ATOM 0 HD3 LYS A 26 19.434 -2.088 -1.456 1.00 49.82 H new ATOM 0 HE2 LYS A 26 19.703 -0.063 -2.878 1.00 50.21 H new ATOM 0 HE3 LYS A 26 17.961 0.109 -2.969 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 18.897 1.551 -1.283 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 17.890 0.391 -0.560 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 19.578 0.224 -0.471 1.00 49.70 H new ATOM 281 N GLU A 27 17.217 -6.930 -3.759 1.00 49.53 N ATOM 282 CA GLU A 27 17.147 -8.357 -3.463 1.00 50.07 C ATOM 283 C GLU A 27 17.497 -9.191 -4.688 1.00 50.51 C ATOM 284 O GLU A 27 18.092 -10.263 -4.572 1.00 49.49 O ATOM 285 CB GLU A 27 15.753 -8.730 -2.954 1.00 49.82 C ATOM 286 CG GLU A 27 15.436 -8.217 -1.556 1.00 49.72 C ATOM 287 CD GLU A 27 16.402 -8.764 -0.542 1.00 50.62 C ATOM 288 OE1 GLU A 27 16.552 -9.960 -0.476 1.00 49.24 O ATOM 289 OE2 GLU A 27 17.074 -7.983 0.091 1.00 49.24 O ATOM 0 H GLU A 27 16.319 -6.448 -3.725 1.00 49.53 H new ATOM 0 HA GLU A 27 17.878 -8.572 -2.684 1.00 50.07 H new ATOM 0 HB2 GLU A 27 15.009 -8.339 -3.649 1.00 49.82 H new ATOM 0 HB3 GLU A 27 15.656 -9.816 -2.960 1.00 49.82 H new ATOM 0 HG2 GLU A 27 15.475 -7.128 -1.548 1.00 49.72 H new ATOM 0 HG3 GLU A 27 14.420 -8.501 -1.284 1.00 49.72 H new ATOM 296 N LYS A 28 17.124 -8.695 -5.863 1.00 49.53 N ATOM 297 CA LYS A 28 17.389 -9.398 -7.112 1.00 50.07 C ATOM 298 C LYS A 28 18.678 -8.907 -7.757 1.00 50.51 C ATOM 299 O LYS A 28 19.083 -9.399 -8.811 1.00 49.49 O ATOM 300 CB LYS A 28 16.217 -9.231 -8.080 1.00 49.82 C ATOM 301 CG LYS A 28 14.910 -9.845 -7.599 1.00 49.82 C ATOM 302 CD LYS A 28 15.043 -11.348 -7.404 1.00 49.82 C ATOM 303 CE LYS A 28 13.739 -11.963 -6.919 1.00 50.21 C ATOM 304 NZ LYS A 28 13.881 -13.415 -6.628 1.00 49.70 N ATOM 0 H LYS A 28 16.636 -7.806 -5.976 1.00 49.53 H new ATOM 0 HA LYS A 28 17.507 -10.457 -6.881 1.00 50.07 H new ATOM 0 HB2 LYS A 28 16.060 -8.168 -8.260 1.00 49.82 H new ATOM 0 HB3 LYS A 28 16.485 -9.680 -9.036 1.00 49.82 H new ATOM 0 HG2 LYS A 28 14.611 -9.380 -6.660 1.00 49.82 H new ATOM 0 HG3 LYS A 28 14.121 -9.639 -8.322 1.00 49.82 H new ATOM 0 HD2 LYS A 28 15.339 -11.813 -8.344 1.00 49.82 H new ATOM 0 HD3 LYS A 28 15.834 -11.554 -6.683 1.00 49.82 H new ATOM 0 HE2 LYS A 28 13.406 -11.444 -6.020 1.00 50.21 H new ATOM 0 HE3 LYS A 28 12.967 -11.819 -7.675 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 12.970 -13.794 -6.301 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 14.174 -13.915 -7.492 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 14.599 -13.552 -5.888 1.00 49.70 H new ATOM 318 N ARG A 29 19.319 -7.933 -7.122 1.00 49.53 N ATOM 319 CA ARG A 29 20.562 -7.371 -7.635 1.00 50.07 C ATOM 320 C ARG A 29 20.421 -6.960 -9.095 1.00 50.51 C ATOM 321 O ARG A 29 21.247 -7.320 -9.934 1.00 49.49 O ATOM 322 CB ARG A 29 21.743 -8.309 -7.432 1.00 49.82 C ATOM 323 CG ARG A 29 22.091 -8.595 -5.980 1.00 49.82 C ATOM 324 CD ARG A 29 23.351 -9.359 -5.791 1.00 50.20 C ATOM 325 NE ARG A 29 23.569 -9.837 -4.435 1.00 49.30 N ATOM 326 CZ ARG A 29 24.654 -10.525 -4.032 1.00 50.64 C ATOM 327 NH1 ARG A 29 25.603 -10.852 -4.881 1.00 49.20 N ATOM 328 NH2 ARG A 29 24.729 -10.886 -2.763 1.00 49.20 N ATOM 0 H ARG A 29 18.997 -7.515 -6.249 1.00 49.53 H new ATOM 0 HA ARG A 29 20.770 -6.472 -7.054 1.00 50.07 H new ATOM 0 HB2 ARG A 29 21.528 -9.254 -7.932 1.00 49.82 H new ATOM 0 HB3 ARG A 29 22.617 -7.881 -7.922 1.00 49.82 H new ATOM 0 HG2 ARG A 29 22.170 -7.649 -5.445 1.00 49.82 H new ATOM 0 HG3 ARG A 29 21.271 -9.151 -5.525 1.00 49.82 H new ATOM 0 HD2 ARG A 29 23.348 -10.213 -6.468 1.00 50.20 H new ATOM 0 HD3 ARG A 29 24.191 -8.727 -6.079 1.00 50.20 H new ATOM 0 HE ARG A 29 22.849 -9.637 -3.740 1.00 49.30 H new ATOM 0 HH11 ARG A 29 25.524 -10.584 -5.862 1.00 49.20 H new ATOM 0 HH12 ARG A 29 26.418 -11.373 -4.559 1.00 49.20 H new ATOM 0 HH21 ARG A 29 23.977 -10.643 -2.118 1.00 49.20 H new ATOM 0 HH22 ARG A 29 25.539 -11.408 -2.428 1.00 49.20 H new ATOM 342 N VAL A 30 19.368 -6.205 -9.392 1.00 49.53 N ATOM 343 CA VAL A 30 19.096 -5.774 -10.758 1.00 50.07 C ATOM 344 C VAL A 30 20.162 -4.803 -11.251 1.00 50.51 C ATOM 345 O VAL A 30 20.354 -3.732 -10.675 1.00 49.49 O ATOM 346 CB VAL A 30 17.713 -5.107 -10.876 1.00 49.91 C ATOM 347 CG1 VAL A 30 17.487 -4.596 -12.291 1.00 49.73 C ATOM 348 CG2 VAL A 30 16.616 -6.083 -10.481 1.00 49.73 C ATOM 0 H VAL A 30 18.689 -5.879 -8.704 1.00 49.53 H new ATOM 0 HA VAL A 30 19.110 -6.670 -11.379 1.00 50.07 H new ATOM 0 HB VAL A 30 17.681 -4.258 -10.194 1.00 49.91 H new ATOM 0 HG11 VAL A 30 16.505 -4.128 -12.356 1.00 49.73 H new ATOM 0 HG12 VAL A 30 18.255 -3.864 -12.541 1.00 49.73 H new ATOM 0 HG13 VAL A 30 17.539 -5.430 -12.991 1.00 49.73 H new ATOM 0 HG21 VAL A 30 15.645 -5.595 -10.570 1.00 49.73 H new ATOM 0 HG22 VAL A 30 16.647 -6.951 -11.139 1.00 49.73 H new ATOM 0 HG23 VAL A 30 16.768 -6.403 -9.450 1.00 49.73 H new ATOM 358 N PRO A 31 20.852 -5.183 -12.321 1.00 49.71 N ATOM 359 CA PRO A 31 21.943 -4.376 -12.855 1.00 50.02 C ATOM 360 C PRO A 31 21.483 -2.956 -13.155 1.00 50.51 C ATOM 361 O PRO A 31 20.351 -2.739 -13.590 1.00 49.49 O ATOM 362 CB PRO A 31 22.377 -5.125 -14.126 1.00 49.82 C ATOM 363 CG PRO A 31 21.983 -6.557 -13.886 1.00 49.82 C ATOM 364 CD PRO A 31 20.521 -6.317 -13.194 1.00 50.00 C ATOM 0 HA PRO A 31 22.766 -4.260 -12.150 1.00 50.02 H new ATOM 0 HB2 PRO A 31 21.883 -4.722 -15.010 1.00 49.82 H new ATOM 0 HB3 PRO A 31 23.450 -5.033 -14.291 1.00 49.82 H new ATOM 0 HG2 PRO A 31 21.921 -7.135 -14.808 1.00 49.82 H new ATOM 0 HG3 PRO A 31 22.678 -7.079 -13.228 1.00 49.82 H new ATOM 0 HD2 PRO A 31 19.747 -6.074 -13.922 1.00 50.00 H new ATOM 0 HD3 PRO A 31 20.173 -7.187 -12.637 1.00 50.00 H new ATOM 372 N SER A 32 22.366 -1.991 -12.921 1.00 49.53 N ATOM 373 CA SER A 32 22.060 -0.592 -13.190 1.00 50.07 C ATOM 374 C SER A 32 21.880 -0.344 -14.683 1.00 50.51 C ATOM 375 O SER A 32 21.317 0.673 -15.090 1.00 49.49 O ATOM 376 CB SER A 32 23.156 0.299 -12.637 1.00 50.05 C ATOM 377 OG SER A 32 24.373 0.113 -13.305 1.00 49.34 O ATOM 0 H SER A 32 23.300 -2.153 -12.545 1.00 49.53 H new ATOM 0 HA SER A 32 21.120 -0.350 -12.693 1.00 50.07 H new ATOM 0 HB2 SER A 32 22.852 1.342 -12.722 1.00 50.05 H new ATOM 0 HB3 SER A 32 23.290 0.092 -11.575 1.00 50.05 H new ATOM 0 HG SER A 32 25.051 0.706 -12.920 1.00 49.34 H new ATOM 383 N ASN A 33 22.360 -1.280 -15.495 1.00 49.53 N ATOM 384 CA ASN A 33 22.250 -1.167 -16.945 1.00 50.07 C ATOM 385 C ASN A 33 20.981 -1.838 -17.454 1.00 50.51 C ATOM 386 O ASN A 33 20.627 -1.709 -18.626 1.00 49.49 O ATOM 387 CB ASN A 33 23.467 -1.748 -17.641 1.00 49.82 C ATOM 388 CG ASN A 33 24.721 -0.944 -17.438 1.00 50.55 C ATOM 389 OD1 ASN A 33 24.677 0.276 -17.243 1.00 49.45 O ATOM 390 ND2 ASN A 33 25.843 -1.607 -17.565 1.00 49.38 N ATOM 0 H ASN A 33 22.830 -2.126 -15.173 1.00 49.53 H new ATOM 0 HA ASN A 33 22.198 -0.104 -17.182 1.00 50.07 H new ATOM 0 HB2 ASN A 33 23.633 -2.762 -17.277 1.00 49.82 H new ATOM 0 HB3 ASN A 33 23.263 -1.822 -18.709 1.00 49.82 H new ATOM 0 HD21 ASN A 33 26.735 -1.116 -17.504 1.00 49.38 H new ATOM 0 HD22 ASN A 33 25.825 -2.614 -17.725 1.00 49.38 H new ATOM 397 N ALA A 34 20.300 -2.554 -16.567 1.00 49.53 N ATOM 398 CA ALA A 34 19.057 -3.230 -16.920 1.00 50.07 C ATOM 399 C ALA A 34 17.893 -2.249 -16.977 1.00 50.51 C ATOM 400 O ALA A 34 17.836 -1.295 -16.202 1.00 49.49 O ATOM 401 CB ALA A 34 18.764 -4.351 -15.933 1.00 49.73 C ATOM 0 H ALA A 34 20.588 -2.682 -15.597 1.00 49.53 H new ATOM 0 HA ALA A 34 19.178 -3.662 -17.913 1.00 50.07 H new ATOM 0 HB1 ALA A 34 17.833 -4.846 -16.210 1.00 49.73 H new ATOM 0 HB2 ALA A 34 19.579 -5.075 -15.952 1.00 49.73 H new ATOM 0 HB3 ALA A 34 18.670 -3.937 -14.929 1.00 49.73 H new ATOM 407 N SER A 35 16.966 -2.492 -17.897 1.00 49.53 N ATOM 408 CA SER A 35 15.802 -1.627 -18.058 1.00 50.07 C ATOM 409 C SER A 35 14.820 -1.806 -16.907 1.00 50.51 C ATOM 410 O SER A 35 14.958 -2.724 -16.098 1.00 49.49 O ATOM 411 CB SER A 35 15.121 -1.911 -19.382 1.00 50.05 C ATOM 412 OG SER A 35 14.472 -3.153 -19.386 1.00 49.34 O ATOM 0 H SER A 35 16.998 -3.281 -18.543 1.00 49.53 H new ATOM 0 HA SER A 35 16.143 -0.592 -18.049 1.00 50.07 H new ATOM 0 HB2 SER A 35 14.397 -1.124 -19.593 1.00 50.05 H new ATOM 0 HB3 SER A 35 15.861 -1.887 -20.182 1.00 50.05 H new ATOM 0 HG SER A 35 14.045 -3.296 -20.256 1.00 49.34 H new ATOM 418 N TRP A 36 13.830 -0.924 -16.838 1.00 49.53 N ATOM 419 CA TRP A 36 12.776 -1.031 -15.837 1.00 50.07 C ATOM 420 C TRP A 36 11.900 -2.253 -16.089 1.00 50.51 C ATOM 421 O TRP A 36 11.366 -2.848 -15.153 1.00 49.49 O ATOM 422 CB TRP A 36 11.917 0.235 -15.828 1.00 49.82 C ATOM 423 CG TRP A 36 12.632 1.438 -15.291 1.00 49.97 C ATOM 424 CD1 TRP A 36 12.981 2.558 -15.986 1.00 50.03 C ATOM 425 CD2 TRP A 36 13.086 1.642 -13.946 1.00 49.98 C ATOM 426 NE1 TRP A 36 13.624 3.446 -15.160 1.00 49.39 N ATOM 427 CE2 TRP A 36 13.699 2.906 -13.901 1.00 50.13 C ATOM 428 CE3 TRP A 36 13.031 0.876 -12.776 1.00 49.88 C ATOM 429 CZ2 TRP A 36 14.253 3.423 -12.740 1.00 49.88 C ATOM 430 CZ3 TRP A 36 13.585 1.393 -11.611 1.00 49.88 C ATOM 431 CH2 TRP A 36 14.178 2.630 -11.594 1.00 49.88 C ATOM 0 H TRP A 36 13.735 -0.125 -17.465 1.00 49.53 H new ATOM 0 HA TRP A 36 13.251 -1.145 -14.863 1.00 50.07 H new ATOM 0 HB2 TRP A 36 11.582 0.445 -16.844 1.00 49.82 H new ATOM 0 HB3 TRP A 36 11.025 0.055 -15.229 1.00 49.82 H new ATOM 0 HD1 TRP A 36 12.781 2.723 -17.034 1.00 50.03 H new ATOM 0 HE1 TRP A 36 13.987 4.358 -15.437 1.00 49.39 H new ATOM 0 HE3 TRP A 36 12.567 -0.099 -12.778 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 14.722 4.396 -12.723 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 13.548 0.810 -10.702 1.00 49.88 H new ATOM 0 HH2 TRP A 36 14.598 3.000 -10.670 1.00 49.88 H new ATOM 442 N GLU A 37 11.758 -2.622 -17.357 1.00 49.53 N ATOM 443 CA GLU A 37 11.046 -3.840 -17.725 1.00 50.07 C ATOM 444 C GLU A 37 11.749 -5.076 -17.180 1.00 50.51 C ATOM 445 O GLU A 37 11.114 -5.961 -16.607 1.00 49.49 O ATOM 446 CB GLU A 37 10.909 -3.940 -19.246 1.00 49.82 C ATOM 447 CG GLU A 37 10.134 -5.158 -19.728 1.00 49.72 C ATOM 448 CD GLU A 37 9.984 -5.155 -21.223 1.00 50.62 C ATOM 449 OE1 GLU A 37 10.444 -4.226 -21.845 1.00 49.24 O ATOM 450 OE2 GLU A 37 9.513 -6.132 -21.757 1.00 49.24 O ATOM 0 H GLU A 37 12.127 -2.094 -18.148 1.00 49.53 H new ATOM 0 HA GLU A 37 10.051 -3.792 -17.282 1.00 50.07 H new ATOM 0 HB2 GLU A 37 10.415 -3.041 -19.614 1.00 49.82 H new ATOM 0 HB3 GLU A 37 11.905 -3.960 -19.688 1.00 49.82 H new ATOM 0 HG2 GLU A 37 10.648 -6.066 -19.414 1.00 49.72 H new ATOM 0 HG3 GLU A 37 9.149 -5.172 -19.262 1.00 49.72 H new ATOM 457 N GLN A 38 13.064 -5.131 -17.362 1.00 49.53 N ATOM 458 CA GLN A 38 13.870 -6.210 -16.804 1.00 50.07 C ATOM 459 C GLN A 38 13.819 -6.206 -15.282 1.00 50.51 C ATOM 460 O GLN A 38 13.730 -7.260 -14.651 1.00 49.49 O ATOM 461 CB GLN A 38 15.323 -6.091 -17.273 1.00 49.82 C ATOM 462 CG GLN A 38 15.525 -6.377 -18.751 1.00 49.82 C ATOM 463 CD GLN A 38 16.948 -6.104 -19.203 1.00 50.55 C ATOM 464 OE1 GLN A 38 17.344 -4.951 -19.393 1.00 49.45 O ATOM 465 NE2 GLN A 38 17.723 -7.167 -19.383 1.00 49.38 N ATOM 0 H GLN A 38 13.595 -4.440 -17.892 1.00 49.53 H new ATOM 0 HA GLN A 38 13.454 -7.152 -17.160 1.00 50.07 H new ATOM 0 HB2 GLN A 38 15.682 -5.085 -17.057 1.00 49.82 H new ATOM 0 HB3 GLN A 38 15.938 -6.780 -16.694 1.00 49.82 H new ATOM 0 HG2 GLN A 38 15.275 -7.418 -18.954 1.00 49.82 H new ATOM 0 HG3 GLN A 38 14.837 -5.765 -19.334 1.00 49.82 H new ATOM 0 HE21 GLN A 38 17.353 -8.102 -19.214 1.00 49.38 H new ATOM 0 HE22 GLN A 38 18.688 -7.048 -19.691 1.00 49.38 H new ATOM 474 N ALA A 39 13.876 -5.015 -14.696 1.00 49.53 N ATOM 475 CA ALA A 39 13.774 -4.867 -13.249 1.00 50.07 C ATOM 476 C ALA A 39 12.505 -5.519 -12.716 1.00 50.51 C ATOM 477 O ALA A 39 12.535 -6.225 -11.708 1.00 49.49 O ATOM 478 CB ALA A 39 13.820 -3.396 -12.863 1.00 49.73 C ATOM 0 H ALA A 39 13.992 -4.137 -15.202 1.00 49.53 H new ATOM 0 HA ALA A 39 14.626 -5.375 -12.797 1.00 50.07 H new ATOM 0 HB1 ALA A 39 13.743 -3.301 -11.780 1.00 49.73 H new ATOM 0 HB2 ALA A 39 14.761 -2.961 -13.199 1.00 49.73 H new ATOM 0 HB3 ALA A 39 12.989 -2.870 -13.333 1.00 49.73 H new ATOM 484 N MET A 40 11.391 -5.280 -13.400 1.00 49.53 N ATOM 485 CA MET A 40 10.118 -5.885 -13.027 1.00 50.07 C ATOM 486 C MET A 40 10.159 -7.400 -13.186 1.00 50.51 C ATOM 487 O MET A 40 9.757 -8.139 -12.287 1.00 49.49 O ATOM 488 CB MET A 40 8.986 -5.295 -13.866 1.00 49.82 C ATOM 489 CG MET A 40 8.643 -3.850 -13.536 1.00 49.86 C ATOM 490 SD MET A 40 7.519 -3.110 -14.737 1.00 49.91 S ATOM 491 CE MET A 40 6.046 -4.093 -14.472 1.00 49.78 C ATOM 0 H MET A 40 11.344 -4.671 -14.217 1.00 49.53 H new ATOM 0 HA MET A 40 9.934 -5.662 -11.976 1.00 50.07 H new ATOM 0 HB2 MET A 40 9.260 -5.359 -14.919 1.00 49.82 H new ATOM 0 HB3 MET A 40 8.094 -5.907 -13.731 1.00 49.82 H new ATOM 0 HG2 MET A 40 8.190 -3.805 -12.545 1.00 49.86 H new ATOM 0 HG3 MET A 40 9.561 -3.263 -13.494 1.00 49.86 H new ATOM 0 HE1 MET A 40 5.205 -3.637 -14.995 1.00 49.78 H new ATOM 0 HE2 MET A 40 6.208 -5.101 -14.854 1.00 49.78 H new ATOM 0 HE3 MET A 40 5.827 -4.140 -13.405 1.00 49.78 H new ATOM 501 N LYS A 41 10.648 -7.855 -14.335 1.00 49.53 N ATOM 502 CA LYS A 41 10.709 -9.283 -14.628 1.00 50.07 C ATOM 503 C LYS A 41 11.463 -10.037 -13.542 1.00 50.51 C ATOM 504 O LYS A 41 11.130 -11.177 -13.219 1.00 49.49 O ATOM 505 CB LYS A 41 11.365 -9.521 -15.989 1.00 49.82 C ATOM 506 CG LYS A 41 10.488 -9.165 -17.182 1.00 49.82 C ATOM 507 CD LYS A 41 11.220 -9.398 -18.496 1.00 49.82 C ATOM 508 CE LYS A 41 10.318 -9.122 -19.689 1.00 50.21 C ATOM 509 NZ LYS A 41 11.028 -9.324 -20.981 1.00 49.70 N ATOM 0 H LYS A 41 11.008 -7.256 -15.078 1.00 49.53 H new ATOM 0 HA LYS A 41 9.688 -9.662 -14.656 1.00 50.07 H new ATOM 0 HB2 LYS A 41 12.284 -8.938 -16.042 1.00 49.82 H new ATOM 0 HB3 LYS A 41 11.649 -10.571 -16.063 1.00 49.82 H new ATOM 0 HG2 LYS A 41 9.578 -9.765 -17.159 1.00 49.82 H new ATOM 0 HG3 LYS A 41 10.183 -8.121 -17.113 1.00 49.82 H new ATOM 0 HD2 LYS A 41 12.098 -8.754 -18.545 1.00 49.82 H new ATOM 0 HD3 LYS A 41 11.577 -10.427 -18.538 1.00 49.82 H new ATOM 0 HE2 LYS A 41 9.449 -9.778 -19.646 1.00 50.21 H new ATOM 0 HE3 LYS A 41 9.948 -8.098 -19.635 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 10.379 -9.126 -21.769 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 11.843 -8.680 -21.034 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 11.359 -10.308 -21.045 1.00 49.70 H new ATOM 523 N MET A 42 12.482 -9.394 -12.980 1.00 49.53 N ATOM 524 CA MET A 42 13.306 -10.017 -11.952 1.00 50.07 C ATOM 525 C MET A 42 12.523 -10.209 -10.660 1.00 50.51 C ATOM 526 O MET A 42 12.570 -11.277 -10.048 1.00 49.49 O ATOM 527 CB MET A 42 14.554 -9.172 -11.694 1.00 49.82 C ATOM 528 CG MET A 42 15.601 -9.242 -12.796 1.00 49.86 C ATOM 529 SD MET A 42 16.281 -10.901 -13.004 1.00 49.91 S ATOM 530 CE MET A 42 17.158 -11.103 -11.456 1.00 49.78 C ATOM 0 H MET A 42 12.756 -8.441 -13.220 1.00 49.53 H new ATOM 0 HA MET A 42 13.609 -11.000 -12.311 1.00 50.07 H new ATOM 0 HB2 MET A 42 14.253 -8.133 -11.561 1.00 49.82 H new ATOM 0 HB3 MET A 42 15.008 -9.494 -10.757 1.00 49.82 H new ATOM 0 HG2 MET A 42 15.156 -8.915 -13.736 1.00 49.86 H new ATOM 0 HG3 MET A 42 16.410 -8.548 -12.568 1.00 49.86 H new ATOM 0 HE1 MET A 42 17.893 -11.902 -11.556 1.00 49.78 H new ATOM 0 HE2 MET A 42 17.666 -10.173 -11.201 1.00 49.78 H new ATOM 0 HE3 MET A 42 16.450 -11.357 -10.667 1.00 49.78 H new ATOM 540 N ILE A 43 11.803 -9.170 -10.250 1.00 49.53 N ATOM 541 CA ILE A 43 11.150 -9.158 -8.947 1.00 50.07 C ATOM 542 C ILE A 43 9.860 -9.968 -8.969 1.00 50.51 C ATOM 543 O ILE A 43 9.364 -10.392 -7.925 1.00 49.49 O ATOM 544 CB ILE A 43 10.836 -7.722 -8.486 1.00 49.91 C ATOM 545 CG1 ILE A 43 9.837 -7.062 -9.440 1.00 49.82 C ATOM 546 CG2 ILE A 43 12.113 -6.902 -8.396 1.00 49.73 C ATOM 547 CD1 ILE A 43 9.279 -5.754 -8.929 1.00 49.73 C ATOM 0 H ILE A 43 11.657 -8.325 -10.802 1.00 49.53 H new ATOM 0 HA ILE A 43 11.847 -9.612 -8.242 1.00 50.07 H new ATOM 0 HB ILE A 43 10.386 -7.766 -7.494 1.00 49.91 H new ATOM 0 HG12 ILE A 43 10.325 -6.888 -10.399 1.00 49.82 H new ATOM 0 HG13 ILE A 43 9.013 -7.752 -9.622 1.00 49.82 H new ATOM 0 HG21 ILE A 43 11.873 -5.890 -8.069 1.00 49.73 H new ATOM 0 HG22 ILE A 43 12.792 -7.364 -7.679 1.00 49.73 H new ATOM 0 HG23 ILE A 43 12.590 -6.863 -9.375 1.00 49.73 H new ATOM 0 HD11 ILE A 43 8.579 -5.347 -9.659 1.00 49.73 H new ATOM 0 HD12 ILE A 43 8.761 -5.923 -7.985 1.00 49.73 H new ATOM 0 HD13 ILE A 43 10.094 -5.047 -8.774 1.00 49.73 H new ATOM 559 N ILE A 44 9.321 -10.179 -10.165 1.00 49.53 N ATOM 560 CA ILE A 44 8.112 -10.977 -10.330 1.00 50.07 C ATOM 561 C ILE A 44 8.319 -12.401 -9.832 1.00 50.51 C ATOM 562 O ILE A 44 7.381 -13.051 -9.371 1.00 49.49 O ATOM 563 CB ILE A 44 7.658 -11.018 -11.801 1.00 49.91 C ATOM 564 CG1 ILE A 44 7.053 -9.673 -12.210 1.00 49.82 C ATOM 565 CG2 ILE A 44 6.657 -12.143 -12.017 1.00 49.73 C ATOM 566 CD1 ILE A 44 6.833 -9.530 -13.700 1.00 49.73 C ATOM 0 H ILE A 44 9.703 -9.808 -11.035 1.00 49.53 H new ATOM 0 HA ILE A 44 7.336 -10.497 -9.734 1.00 50.07 H new ATOM 0 HB ILE A 44 8.529 -11.209 -12.428 1.00 49.91 H new ATOM 0 HG12 ILE A 44 6.100 -9.543 -11.697 1.00 49.82 H new ATOM 0 HG13 ILE A 44 7.709 -8.872 -11.871 1.00 49.82 H new ATOM 0 HG21 ILE A 44 6.346 -12.158 -13.062 1.00 49.73 H new ATOM 0 HG22 ILE A 44 7.120 -13.096 -11.762 1.00 49.73 H new ATOM 0 HG23 ILE A 44 5.786 -11.982 -11.382 1.00 49.73 H new ATOM 0 HD11 ILE A 44 6.402 -8.551 -13.912 1.00 49.73 H new ATOM 0 HD12 ILE A 44 7.786 -9.627 -14.219 1.00 49.73 H new ATOM 0 HD13 ILE A 44 6.152 -10.309 -14.044 1.00 49.73 H new ATOM 578 N ASN A 45 9.554 -12.883 -9.928 1.00 49.53 N ATOM 579 CA ASN A 45 9.900 -14.208 -9.429 1.00 50.07 C ATOM 580 C ASN A 45 9.761 -14.281 -7.915 1.00 50.51 C ATOM 581 O ASN A 45 9.558 -15.357 -7.351 1.00 49.49 O ATOM 582 CB ASN A 45 11.303 -14.608 -9.847 1.00 49.82 C ATOM 583 CG ASN A 45 11.427 -14.947 -11.306 1.00 50.55 C ATOM 584 OD1 ASN A 45 10.439 -15.270 -11.976 1.00 49.45 O ATOM 585 ND2 ASN A 45 12.646 -14.954 -11.782 1.00 49.38 N ATOM 0 H ASN A 45 10.332 -12.375 -10.347 1.00 49.53 H new ATOM 0 HA ASN A 45 9.197 -14.913 -9.874 1.00 50.07 H new ATOM 0 HB2 ASN A 45 11.988 -13.793 -9.613 1.00 49.82 H new ATOM 0 HB3 ASN A 45 11.617 -15.468 -9.256 1.00 49.82 H new ATOM 0 HD21 ASN A 45 12.815 -15.235 -12.748 1.00 49.38 H new ATOM 0 HD22 ASN A 45 13.427 -14.678 -11.187 1.00 49.38 H new ATOM 592 N ASP A 46 9.871 -13.130 -7.259 1.00 49.53 N ATOM 593 CA ASP A 46 9.748 -13.060 -5.808 1.00 50.07 C ATOM 594 C ASP A 46 8.288 -13.073 -5.377 1.00 50.51 C ATOM 595 O ASP A 46 7.472 -12.307 -5.890 1.00 49.49 O ATOM 596 CB ASP A 46 10.444 -11.807 -5.271 1.00 49.72 C ATOM 597 CG ASP A 46 10.860 -11.896 -3.809 1.00 50.62 C ATOM 598 OD1 ASP A 46 10.001 -12.065 -2.976 1.00 49.24 O ATOM 599 OD2 ASP A 46 12.037 -11.952 -3.549 1.00 49.24 O ATOM 0 H ASP A 46 10.045 -12.232 -7.710 1.00 49.53 H new ATOM 0 HA ASP A 46 10.234 -13.942 -5.390 1.00 50.07 H new ATOM 0 HB2 ASP A 46 11.329 -11.610 -5.876 1.00 49.72 H new ATOM 0 HB3 ASP A 46 9.777 -10.954 -5.395 1.00 49.72 H new ATOM 604 N PRO A 47 7.963 -13.947 -4.431 1.00 49.71 N ATOM 605 CA PRO A 47 6.597 -14.066 -3.933 1.00 50.02 C ATOM 606 C PRO A 47 6.135 -12.769 -3.281 1.00 50.51 C ATOM 607 O PRO A 47 4.936 -12.535 -3.126 1.00 49.49 O ATOM 608 CB PRO A 47 6.664 -15.227 -2.928 1.00 49.82 C ATOM 609 CG PRO A 47 8.100 -15.275 -2.483 1.00 49.82 C ATOM 610 CD PRO A 47 8.881 -14.878 -3.760 1.00 50.00 C ATOM 0 HA PRO A 47 5.873 -14.256 -4.725 1.00 50.02 H new ATOM 0 HB2 PRO A 47 5.995 -15.058 -2.084 1.00 49.82 H new ATOM 0 HB3 PRO A 47 6.363 -16.167 -3.390 1.00 49.82 H new ATOM 0 HG2 PRO A 47 8.291 -14.583 -1.663 1.00 49.82 H new ATOM 0 HG3 PRO A 47 8.380 -16.269 -2.133 1.00 49.82 H new ATOM 0 HD2 PRO A 47 9.833 -14.404 -3.520 1.00 50.00 H new ATOM 0 HD3 PRO A 47 9.104 -15.744 -4.383 1.00 50.00 H new ATOM 618 N ARG A 48 7.091 -11.929 -2.902 1.00 49.53 N ATOM 619 CA ARG A 48 6.782 -10.650 -2.273 1.00 50.07 C ATOM 620 C ARG A 48 6.270 -9.643 -3.295 1.00 50.51 C ATOM 621 O ARG A 48 5.713 -8.607 -2.933 1.00 49.49 O ATOM 622 CB ARG A 48 7.963 -10.097 -1.488 1.00 49.82 C ATOM 623 CG ARG A 48 8.330 -10.888 -0.243 1.00 49.82 C ATOM 624 CD ARG A 48 9.639 -10.516 0.354 1.00 50.20 C ATOM 625 NE ARG A 48 10.791 -10.841 -0.470 1.00 49.30 N ATOM 626 CZ ARG A 48 12.070 -10.585 -0.133 1.00 50.64 C ATOM 627 NH1 ARG A 48 12.363 -9.968 0.991 1.00 49.20 N ATOM 628 NH2 ARG A 48 13.023 -10.948 -0.974 1.00 49.20 N ATOM 0 H ARG A 48 8.088 -12.111 -3.019 1.00 49.53 H new ATOM 0 HA ARG A 48 5.983 -10.831 -1.554 1.00 50.07 H new ATOM 0 HB2 ARG A 48 8.832 -10.058 -2.145 1.00 49.82 H new ATOM 0 HB3 ARG A 48 7.738 -9.071 -1.196 1.00 49.82 H new ATOM 0 HG2 ARG A 48 7.550 -10.748 0.505 1.00 49.82 H new ATOM 0 HG3 ARG A 48 8.346 -11.949 -0.492 1.00 49.82 H new ATOM 0 HD2 ARG A 48 9.642 -9.444 0.554 1.00 50.20 H new ATOM 0 HD3 ARG A 48 9.742 -11.020 1.315 1.00 50.20 H new ATOM 0 HE ARG A 48 10.619 -11.295 -1.367 1.00 49.30 H new ATOM 0 HH11 ARG A 48 11.617 -9.676 1.622 1.00 49.20 H new ATOM 0 HH12 ARG A 48 13.337 -9.782 1.232 1.00 49.20 H new ATOM 0 HH21 ARG A 48 12.781 -11.409 -1.851 1.00 49.20 H new ATOM 0 HH22 ARG A 48 14.001 -10.767 -0.746 1.00 49.20 H new ATOM 642 N TYR A 49 6.462 -9.954 -4.572 1.00 49.53 N ATOM 643 CA TYR A 49 5.985 -9.095 -5.649 1.00 50.07 C ATOM 644 C TYR A 49 4.514 -8.746 -5.466 1.00 50.51 C ATOM 645 O TYR A 49 4.086 -7.635 -5.775 1.00 49.49 O ATOM 646 CB TYR A 49 6.199 -9.771 -7.006 1.00 49.82 C ATOM 647 CG TYR A 49 5.650 -8.984 -8.176 1.00 50.00 C ATOM 648 CD1 TYR A 49 6.326 -7.879 -8.673 1.00 49.88 C ATOM 649 CD2 TYR A 49 4.456 -9.349 -8.780 1.00 49.88 C ATOM 650 CE1 TYR A 49 5.829 -7.157 -9.740 1.00 49.88 C ATOM 651 CE2 TYR A 49 3.950 -8.634 -9.848 1.00 49.88 C ATOM 652 CZ TYR A 49 4.639 -7.538 -10.325 1.00 50.11 C ATOM 653 OH TYR A 49 4.140 -6.824 -11.391 1.00 49.46 O ATOM 0 H TYR A 49 6.945 -10.795 -4.887 1.00 49.53 H new ATOM 0 HA TYR A 49 6.561 -8.170 -5.617 1.00 50.07 H new ATOM 0 HB2 TYR A 49 7.267 -9.931 -7.157 1.00 49.82 H new ATOM 0 HB3 TYR A 49 5.729 -10.754 -6.989 1.00 49.82 H new ATOM 0 HD1 TYR A 49 7.258 -7.578 -8.217 1.00 49.88 H new ATOM 0 HD2 TYR A 49 3.913 -10.206 -8.409 1.00 49.88 H new ATOM 0 HE1 TYR A 49 6.368 -6.299 -10.114 1.00 49.88 H new ATOM 0 HE2 TYR A 49 3.019 -8.932 -10.308 1.00 49.88 H new ATOM 0 HH TYR A 49 3.296 -7.224 -11.686 1.00 49.46 H new