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 Single : A 13 THR OG1 : rot 180:sc= -0.0199 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0.889 (180deg=0.889) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.97) 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= -0.0126 K(o=-0.013,f=-0.96) USER MOD Single : A 35 SER OG : rot 180:sc= 0.306 USER MOD Single : A 38 GLN : amide:sc= -0.0528 X(o=-0.053,f=-0.22) USER MOD Single : A 40 MET CE :methyl -171:sc= -0.327 (180deg=-0.571) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 139:sc= -0.188 (180deg=-1.06) USER MOD Single : A 45 ASN : amide:sc= -0.0156 K(o=-0.016,f=-1.3!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N THR A 13 1.126 5.474 1.176 1.00 49.53 N ATOM 40 CA THR A 13 1.386 6.360 0.048 1.00 50.07 C ATOM 41 C THR A 13 2.173 5.647 -1.044 1.00 50.51 C ATOM 42 O THR A 13 2.891 4.684 -0.776 1.00 49.49 O ATOM 43 CB THR A 13 2.160 7.618 0.485 1.00 50.14 C ATOM 44 OG1 THR A 13 2.327 8.493 -0.639 1.00 49.34 O ATOM 45 CG2 THR A 13 3.525 7.240 1.037 1.00 49.73 C ATOM 0 HA THR A 13 0.415 6.659 -0.346 1.00 50.07 H new ATOM 0 HB THR A 13 1.592 8.123 1.266 1.00 50.14 H new ATOM 0 HG1 THR A 13 2.818 9.294 -0.360 1.00 49.34 H new ATOM 0 HG21 THR A 13 4.057 8.142 1.340 1.00 49.73 H new ATOM 0 HG22 THR A 13 3.400 6.585 1.899 1.00 49.73 H new ATOM 0 HG23 THR A 13 4.098 6.722 0.268 1.00 49.73 H new ATOM 53 N LYS A 14 2.033 6.125 -2.275 1.00 49.53 N ATOM 54 CA LYS A 14 2.694 5.505 -3.418 1.00 50.07 C ATOM 55 C LYS A 14 4.205 5.475 -3.230 1.00 50.51 C ATOM 56 O LYS A 14 4.897 4.647 -3.824 1.00 49.49 O ATOM 57 CB LYS A 14 2.338 6.245 -4.708 1.00 49.82 C ATOM 58 CG LYS A 14 2.932 7.644 -4.815 1.00 49.82 C ATOM 59 CD LYS A 14 2.481 8.340 -6.091 1.00 49.82 C ATOM 60 CE LYS A 14 3.190 9.674 -6.274 1.00 50.21 C ATOM 61 NZ LYS A 14 2.775 10.357 -7.529 1.00 49.70 N ATOM 0 H LYS A 14 1.467 6.941 -2.508 1.00 49.53 H new ATOM 0 HA LYS A 14 2.340 4.477 -3.491 1.00 50.07 H new ATOM 0 HB2 LYS A 14 2.678 5.653 -5.558 1.00 49.82 H new ATOM 0 HB3 LYS A 14 1.253 6.317 -4.784 1.00 49.82 H new ATOM 0 HG2 LYS A 14 2.632 8.236 -3.950 1.00 49.82 H new ATOM 0 HG3 LYS A 14 4.020 7.582 -4.797 1.00 49.82 H new ATOM 0 HD2 LYS A 14 2.683 7.698 -6.949 1.00 49.82 H new ATOM 0 HD3 LYS A 14 1.403 8.500 -6.059 1.00 49.82 H new ATOM 0 HE2 LYS A 14 2.975 10.319 -5.422 1.00 50.21 H new ATOM 0 HE3 LYS A 14 4.268 9.513 -6.288 1.00 50.21 H new ATOM 0 HZ1 LYS A 14 3.281 11.262 -7.616 1.00 49.70 H new ATOM 0 HZ2 LYS A 14 3.003 9.753 -8.345 1.00 49.70 H new ATOM 0 HZ3 LYS A 14 1.750 10.534 -7.505 1.00 49.70 H new ATOM 75 N GLU A 15 4.712 6.381 -2.402 1.00 49.53 N ATOM 76 CA GLU A 15 6.142 6.456 -2.130 1.00 50.07 C ATOM 77 C GLU A 15 6.632 5.210 -1.403 1.00 50.51 C ATOM 78 O GLU A 15 7.770 4.779 -1.587 1.00 49.49 O ATOM 79 CB GLU A 15 6.467 7.706 -1.308 1.00 49.82 C ATOM 80 CG GLU A 15 6.215 9.019 -2.035 1.00 49.72 C ATOM 81 CD GLU A 15 7.004 9.097 -3.312 1.00 50.62 C ATOM 82 OE1 GLU A 15 8.186 8.847 -3.275 1.00 49.24 O ATOM 83 OE2 GLU A 15 6.408 9.295 -4.344 1.00 49.24 O ATOM 0 H GLU A 15 4.152 7.075 -1.907 1.00 49.53 H new ATOM 0 HA GLU A 15 6.659 6.517 -3.087 1.00 50.07 H new ATOM 0 HB2 GLU A 15 5.872 7.690 -0.395 1.00 49.82 H new ATOM 0 HB3 GLU A 15 7.514 7.666 -1.007 1.00 49.82 H new ATOM 0 HG2 GLU A 15 5.152 9.117 -2.255 1.00 49.72 H new ATOM 0 HG3 GLU A 15 6.484 9.853 -1.387 1.00 49.72 H new ATOM 90 N GLU A 16 5.764 4.635 -0.577 1.00 49.53 N ATOM 91 CA GLU A 16 6.090 3.411 0.146 1.00 50.07 C ATOM 92 C GLU A 16 6.156 2.216 -0.797 1.00 50.51 C ATOM 93 O GLU A 16 6.993 1.328 -0.632 1.00 49.49 O ATOM 94 CB GLU A 16 5.066 3.153 1.252 1.00 49.82 C ATOM 95 CG GLU A 16 5.132 4.137 2.411 1.00 49.72 C ATOM 96 CD GLU A 16 4.035 3.882 3.407 1.00 50.62 C ATOM 97 OE1 GLU A 16 3.230 3.014 3.168 1.00 49.24 O ATOM 98 OE2 GLU A 16 4.065 4.477 4.459 1.00 49.24 O ATOM 0 H GLU A 16 4.829 4.997 -0.392 1.00 49.53 H new ATOM 0 HA GLU A 16 7.073 3.543 0.599 1.00 50.07 H new ATOM 0 HB2 GLU A 16 4.066 3.186 0.820 1.00 49.82 H new ATOM 0 HB3 GLU A 16 5.213 2.144 1.639 1.00 49.82 H new ATOM 0 HG2 GLU A 16 6.100 4.056 2.905 1.00 49.72 H new ATOM 0 HG3 GLU A 16 5.052 5.156 2.031 1.00 49.72 H new ATOM 105 N ALA A 17 5.267 2.198 -1.785 1.00 49.53 N ATOM 106 CA ALA A 17 5.300 1.180 -2.828 1.00 50.07 C ATOM 107 C ALA A 17 6.564 1.296 -3.670 1.00 50.51 C ATOM 108 O ALA A 17 7.137 0.291 -4.089 1.00 49.49 O ATOM 109 CB ALA A 17 4.062 1.280 -3.706 1.00 49.73 C ATOM 0 H ALA A 17 4.514 2.878 -1.885 1.00 49.53 H new ATOM 0 HA ALA A 17 5.308 0.203 -2.346 1.00 50.07 H new ATOM 0 HB1 ALA A 17 4.102 0.513 -4.480 1.00 49.73 H new ATOM 0 HB2 ALA A 17 3.171 1.134 -3.096 1.00 49.73 H new ATOM 0 HB3 ALA A 17 4.025 2.265 -4.172 1.00 49.73 H new ATOM 115 N LYS A 18 6.994 2.530 -3.916 1.00 49.53 N ATOM 116 CA LYS A 18 8.243 2.779 -4.625 1.00 50.07 C ATOM 117 C LYS A 18 9.432 2.211 -3.863 1.00 50.51 C ATOM 118 O LYS A 18 10.332 1.613 -4.454 1.00 49.49 O ATOM 119 CB LYS A 18 8.436 4.278 -4.860 1.00 49.82 C ATOM 120 CG LYS A 18 7.495 4.880 -5.894 1.00 49.82 C ATOM 121 CD LYS A 18 7.710 6.380 -6.032 1.00 49.82 C ATOM 122 CE LYS A 18 6.711 6.996 -7.001 1.00 50.21 C ATOM 123 NZ LYS A 18 6.863 8.474 -7.091 1.00 49.70 N ATOM 0 H LYS A 18 6.495 3.373 -3.634 1.00 49.53 H new ATOM 0 HA LYS A 18 8.185 2.274 -5.589 1.00 50.07 H new ATOM 0 HB2 LYS A 18 8.299 4.802 -3.914 1.00 49.82 H new ATOM 0 HB3 LYS A 18 9.464 4.454 -5.176 1.00 49.82 H new ATOM 0 HG2 LYS A 18 7.655 4.398 -6.858 1.00 49.82 H new ATOM 0 HG3 LYS A 18 6.462 4.684 -5.606 1.00 49.82 H new ATOM 0 HD2 LYS A 18 7.613 6.855 -5.056 1.00 49.82 H new ATOM 0 HD3 LYS A 18 8.724 6.573 -6.381 1.00 49.82 H new ATOM 0 HE2 LYS A 18 6.846 6.556 -7.989 1.00 50.21 H new ATOM 0 HE3 LYS A 18 5.698 6.754 -6.680 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 6.165 8.855 -7.761 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 6.709 8.897 -6.153 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 7.822 8.705 -7.422 1.00 49.70 H new ATOM 137 N GLN A 19 9.431 2.399 -2.548 1.00 49.53 N ATOM 138 CA GLN A 19 10.475 1.845 -1.694 1.00 50.07 C ATOM 139 C GLN A 19 10.484 0.323 -1.752 1.00 50.51 C ATOM 140 O GLN A 19 11.545 -0.301 -1.787 1.00 49.49 O ATOM 141 CB GLN A 19 10.283 2.306 -0.246 1.00 49.82 C ATOM 142 CG GLN A 19 10.612 3.769 -0.009 1.00 49.82 C ATOM 143 CD GLN A 19 10.265 4.221 1.396 1.00 50.55 C ATOM 144 OE1 GLN A 19 9.715 3.454 2.191 1.00 49.45 O ATOM 145 NE2 GLN A 19 10.583 5.471 1.710 1.00 49.38 N ATOM 0 H GLN A 19 8.718 2.932 -2.050 1.00 49.53 H new ATOM 0 HA GLN A 19 11.433 2.210 -2.063 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.249 2.126 0.046 1.00 49.82 H new ATOM 0 HB3 GLN A 19 10.909 1.695 0.404 1.00 49.82 H new ATOM 0 HG2 GLN A 19 11.675 3.933 -0.188 1.00 49.82 H new ATOM 0 HG3 GLN A 19 10.069 4.382 -0.729 1.00 49.82 H new ATOM 0 HE21 GLN A 19 11.037 6.070 1.021 1.00 49.38 H new ATOM 0 HE22 GLN A 19 10.373 5.832 2.641 1.00 49.38 H new ATOM 154 N ALA A 20 9.295 -0.271 -1.764 1.00 49.53 N ATOM 155 CA ALA A 20 9.163 -1.717 -1.893 1.00 50.07 C ATOM 156 C ALA A 20 9.794 -2.214 -3.187 1.00 50.51 C ATOM 157 O ALA A 20 10.487 -3.231 -3.200 1.00 49.49 O ATOM 158 CB ALA A 20 7.697 -2.123 -1.823 1.00 49.73 C ATOM 0 H ALA A 20 8.409 0.228 -1.686 1.00 49.53 H new ATOM 0 HA ALA A 20 9.695 -2.181 -1.062 1.00 50.07 H new ATOM 0 HB1 ALA A 20 7.614 -3.205 -1.921 1.00 49.73 H new ATOM 0 HB2 ALA A 20 7.279 -1.812 -0.866 1.00 49.73 H new ATOM 0 HB3 ALA A 20 7.147 -1.642 -2.632 1.00 49.73 H new ATOM 164 N PHE A 21 9.549 -1.491 -4.274 1.00 49.53 N ATOM 165 CA PHE A 21 10.165 -1.806 -5.558 1.00 50.07 C ATOM 166 C PHE A 21 11.685 -1.751 -5.468 1.00 50.51 C ATOM 167 O PHE A 21 12.379 -2.638 -5.966 1.00 49.49 O ATOM 168 CB PHE A 21 9.667 -0.844 -6.639 1.00 49.82 C ATOM 169 CG PHE A 21 10.158 -1.178 -8.020 1.00 50.00 C ATOM 170 CD1 PHE A 21 10.954 -2.294 -8.237 1.00 49.88 C ATOM 171 CD2 PHE A 21 9.827 -0.377 -9.102 1.00 49.88 C ATOM 172 CE1 PHE A 21 11.405 -2.602 -9.507 1.00 49.88 C ATOM 173 CE2 PHE A 21 10.276 -0.684 -10.372 1.00 49.88 C ATOM 174 CZ PHE A 21 11.066 -1.797 -10.574 1.00 49.88 C ATOM 0 H PHE A 21 8.928 -0.682 -4.292 1.00 49.53 H new ATOM 0 HA PHE A 21 9.877 -2.822 -5.827 1.00 50.07 H new ATOM 0 HB2 PHE A 21 8.577 -0.846 -6.640 1.00 49.82 H new ATOM 0 HB3 PHE A 21 9.983 0.168 -6.386 1.00 49.82 H new ATOM 0 HD1 PHE A 21 11.224 -2.928 -7.405 1.00 49.88 H new ATOM 0 HD2 PHE A 21 9.211 0.497 -8.950 1.00 49.88 H new ATOM 0 HE1 PHE A 21 12.023 -3.474 -9.664 1.00 49.88 H new ATOM 0 HE2 PHE A 21 10.009 -0.053 -11.207 1.00 49.88 H new ATOM 0 HZ PHE A 21 11.418 -2.037 -11.566 1.00 49.88 H new ATOM 184 N LYS A 22 12.197 -0.705 -4.828 1.00 49.53 N ATOM 185 CA LYS A 22 13.635 -0.543 -4.654 1.00 50.07 C ATOM 186 C LYS A 22 14.229 -1.707 -3.869 1.00 50.51 C ATOM 187 O LYS A 22 15.328 -2.174 -4.170 1.00 49.49 O ATOM 188 CB LYS A 22 13.944 0.779 -3.947 1.00 49.82 C ATOM 189 CG LYS A 22 13.669 2.019 -4.787 1.00 49.82 C ATOM 190 CD LYS A 22 13.931 3.292 -3.995 1.00 49.82 C ATOM 191 CE LYS A 22 13.601 4.531 -4.813 1.00 50.21 C ATOM 192 NZ LYS A 22 13.838 5.784 -4.046 1.00 49.70 N ATOM 0 H LYS A 22 11.636 0.044 -4.421 1.00 49.53 H new ATOM 0 HA LYS A 22 14.091 -0.530 -5.644 1.00 50.07 H new ATOM 0 HB2 LYS A 22 13.353 0.835 -3.033 1.00 49.82 H new ATOM 0 HB3 LYS A 22 14.992 0.782 -3.649 1.00 49.82 H new ATOM 0 HG2 LYS A 22 14.299 2.005 -5.677 1.00 49.82 H new ATOM 0 HG3 LYS A 22 12.634 2.007 -5.129 1.00 49.82 H new ATOM 0 HD2 LYS A 22 13.333 3.285 -3.084 1.00 49.82 H new ATOM 0 HD3 LYS A 22 14.977 3.324 -3.689 1.00 49.82 H new ATOM 0 HE2 LYS A 22 14.208 4.540 -5.719 1.00 50.21 H new ATOM 0 HE3 LYS A 22 12.558 4.490 -5.128 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 13.601 6.604 -4.640 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 13.241 5.788 -3.195 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 14.838 5.836 -3.767 1.00 49.70 H new ATOM 206 N GLU A 23 13.497 -2.171 -2.863 1.00 49.53 N ATOM 207 CA GLU A 23 13.927 -3.312 -2.065 1.00 50.07 C ATOM 208 C GLU A 23 14.004 -4.578 -2.910 1.00 50.51 C ATOM 209 O GLU A 23 14.941 -5.366 -2.780 1.00 49.49 O ATOM 210 CB GLU A 23 12.979 -3.526 -0.882 1.00 49.82 C ATOM 211 CG GLU A 23 13.099 -2.480 0.217 1.00 49.72 C ATOM 212 CD GLU A 23 12.013 -2.639 1.244 1.00 50.62 C ATOM 213 OE1 GLU A 23 11.159 -3.472 1.054 1.00 49.24 O ATOM 214 OE2 GLU A 23 12.097 -2.009 2.271 1.00 49.24 O ATOM 0 H GLU A 23 12.601 -1.773 -2.580 1.00 49.53 H new ATOM 0 HA GLU A 23 14.925 -3.095 -1.684 1.00 50.07 H new ATOM 0 HB2 GLU A 23 11.953 -3.532 -1.251 1.00 49.82 H new ATOM 0 HB3 GLU A 23 13.169 -4.510 -0.453 1.00 49.82 H new ATOM 0 HG2 GLU A 23 14.073 -2.566 0.699 1.00 49.72 H new ATOM 0 HG3 GLU A 23 13.046 -1.483 -0.220 1.00 49.72 H new ATOM 221 N LEU A 24 13.014 -4.767 -3.774 1.00 49.53 N ATOM 222 CA LEU A 24 13.003 -5.900 -4.691 1.00 50.07 C ATOM 223 C LEU A 24 14.208 -5.865 -5.622 1.00 50.51 C ATOM 224 O LEU A 24 14.820 -6.896 -5.902 1.00 49.49 O ATOM 225 CB LEU A 24 11.703 -5.913 -5.504 1.00 49.82 C ATOM 226 CG LEU A 24 10.441 -6.275 -4.710 1.00 49.91 C ATOM 227 CD1 LEU A 24 9.202 -6.050 -5.566 1.00 49.73 C ATOM 228 CD2 LEU A 24 10.526 -7.724 -4.253 1.00 49.73 C ATOM 0 H LEU A 24 12.207 -4.149 -3.859 1.00 49.53 H new ATOM 0 HA LEU A 24 13.060 -6.814 -4.100 1.00 50.07 H new ATOM 0 HB2 LEU A 24 11.562 -4.929 -5.950 1.00 49.82 H new ATOM 0 HB3 LEU A 24 11.813 -6.622 -6.324 1.00 49.82 H new ATOM 0 HG LEU A 24 10.368 -5.634 -3.831 1.00 49.91 H new ATOM 0 HD11 LEU A 24 8.312 -6.310 -4.993 1.00 49.73 H new ATOM 0 HD12 LEU A 24 9.150 -5.002 -5.862 1.00 49.73 H new ATOM 0 HD13 LEU A 24 9.256 -6.676 -6.456 1.00 49.73 H new ATOM 0 HD21 LEU A 24 9.629 -7.981 -3.689 1.00 49.73 H new ATOM 0 HD22 LEU A 24 10.607 -8.376 -5.123 1.00 49.73 H new ATOM 0 HD23 LEU A 24 11.403 -7.855 -3.619 1.00 49.73 H new ATOM 240 N LEU A 25 14.546 -4.672 -6.101 1.00 49.53 N ATOM 241 CA LEU A 25 15.704 -4.495 -6.970 1.00 50.07 C ATOM 242 C LEU A 25 16.989 -4.916 -6.268 1.00 50.51 C ATOM 243 O LEU A 25 17.842 -5.576 -6.860 1.00 49.49 O ATOM 244 CB LEU A 25 15.800 -3.035 -7.432 1.00 49.82 C ATOM 245 CG LEU A 25 14.689 -2.577 -8.385 1.00 49.91 C ATOM 246 CD1 LEU A 25 14.734 -1.063 -8.548 1.00 49.73 C ATOM 247 CD2 LEU A 25 14.853 -3.270 -9.730 1.00 49.73 C ATOM 0 H LEU A 25 14.034 -3.813 -5.902 1.00 49.53 H new ATOM 0 HA LEU A 25 15.575 -5.135 -7.843 1.00 50.07 H new ATOM 0 HB2 LEU A 25 15.791 -2.391 -6.553 1.00 49.82 H new ATOM 0 HB3 LEU A 25 16.762 -2.889 -7.924 1.00 49.82 H new ATOM 0 HG LEU A 25 13.718 -2.847 -7.969 1.00 49.91 H new ATOM 0 HD11 LEU A 25 13.942 -0.746 -9.226 1.00 49.73 H new ATOM 0 HD12 LEU A 25 14.592 -0.588 -7.577 1.00 49.73 H new ATOM 0 HD13 LEU A 25 15.701 -0.770 -8.957 1.00 49.73 H new ATOM 0 HD21 LEU A 25 14.063 -2.944 -10.406 1.00 49.73 H new ATOM 0 HD22 LEU A 25 15.823 -3.014 -10.155 1.00 49.73 H new ATOM 0 HD23 LEU A 25 14.790 -4.350 -9.593 1.00 49.73 H new ATOM 259 N LYS A 26 17.120 -4.528 -5.005 1.00 49.53 N ATOM 260 CA LYS A 26 18.311 -4.846 -4.226 1.00 50.07 C ATOM 261 C LYS A 26 18.399 -6.340 -3.939 1.00 50.51 C ATOM 262 O LYS A 26 19.484 -6.922 -3.959 1.00 49.49 O ATOM 263 CB LYS A 26 18.321 -4.057 -2.916 1.00 49.82 C ATOM 264 CG LYS A 26 18.548 -2.561 -3.084 1.00 49.82 C ATOM 265 CD LYS A 26 18.513 -1.842 -1.745 1.00 49.82 C ATOM 266 CE LYS A 26 18.683 -0.340 -1.916 1.00 50.21 C ATOM 267 NZ LYS A 26 18.639 0.379 -0.614 1.00 49.70 N ATOM 0 H LYS A 26 16.416 -3.992 -4.498 1.00 49.53 H new ATOM 0 HA LYS A 26 19.181 -4.561 -4.817 1.00 50.07 H new ATOM 0 HB2 LYS A 26 17.371 -4.213 -2.405 1.00 49.82 H new ATOM 0 HB3 LYS A 26 19.100 -4.460 -2.269 1.00 49.82 H new ATOM 0 HG2 LYS A 26 19.510 -2.389 -3.566 1.00 49.82 H new ATOM 0 HG3 LYS A 26 17.784 -2.147 -3.741 1.00 49.82 H new ATOM 0 HD2 LYS A 26 17.567 -2.048 -1.245 1.00 49.82 H new ATOM 0 HD3 LYS A 26 19.304 -2.228 -1.102 1.00 49.82 H new ATOM 0 HE2 LYS A 26 19.633 -0.137 -2.410 1.00 50.21 H new ATOM 0 HE3 LYS A 26 17.897 0.042 -2.567 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 18.759 1.399 -0.777 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 17.723 0.207 -0.153 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 19.405 0.034 -0.001 1.00 49.70 H new ATOM 281 N GLU A 27 17.252 -6.954 -3.671 1.00 49.53 N ATOM 282 CA GLU A 27 17.201 -8.377 -3.356 1.00 50.07 C ATOM 283 C GLU A 27 17.569 -9.223 -4.568 1.00 50.51 C ATOM 284 O GLU A 27 18.233 -10.252 -4.441 1.00 49.49 O ATOM 285 CB GLU A 27 15.810 -8.762 -2.848 1.00 49.82 C ATOM 286 CG GLU A 27 15.495 -8.271 -1.443 1.00 49.72 C ATOM 287 CD GLU A 27 14.059 -8.532 -1.081 1.00 50.62 C ATOM 288 OE1 GLU A 27 13.333 -9.008 -1.920 1.00 49.24 O ATOM 289 OE2 GLU A 27 13.716 -8.361 0.065 1.00 49.24 O ATOM 0 H GLU A 27 16.344 -6.488 -3.666 1.00 49.53 H new ATOM 0 HA GLU A 27 17.932 -8.572 -2.571 1.00 50.07 H new ATOM 0 HB2 GLU A 27 15.063 -8.364 -3.535 1.00 49.82 H new ATOM 0 HB3 GLU A 27 15.716 -9.848 -2.870 1.00 49.82 H new ATOM 0 HG2 GLU A 27 16.149 -8.769 -0.727 1.00 49.72 H new ATOM 0 HG3 GLU A 27 15.701 -7.203 -1.374 1.00 49.72 H new ATOM 296 N LYS A 28 17.133 -8.784 -5.744 1.00 49.53 N ATOM 297 CA LYS A 28 17.416 -9.501 -6.982 1.00 50.07 C ATOM 298 C LYS A 28 18.716 -9.018 -7.614 1.00 50.51 C ATOM 299 O LYS A 28 19.169 -9.565 -8.619 1.00 49.49 O ATOM 300 CB LYS A 28 16.260 -9.341 -7.970 1.00 49.82 C ATOM 301 CG LYS A 28 14.965 -10.016 -7.537 1.00 49.82 C ATOM 302 CD LYS A 28 15.178 -11.498 -7.265 1.00 49.82 C ATOM 303 CE LYS A 28 13.876 -12.181 -6.870 1.00 50.21 C ATOM 304 NZ LYS A 28 14.067 -13.634 -6.613 1.00 49.70 N ATOM 0 H LYS A 28 16.582 -7.934 -5.866 1.00 49.53 H new ATOM 0 HA LYS A 28 17.528 -10.557 -6.737 1.00 50.07 H new ATOM 0 HB2 LYS A 28 16.069 -8.278 -8.119 1.00 49.82 H new ATOM 0 HB3 LYS A 28 16.563 -9.748 -8.934 1.00 49.82 H new ATOM 0 HG2 LYS A 28 14.582 -9.531 -6.639 1.00 49.82 H new ATOM 0 HG3 LYS A 28 14.210 -9.891 -8.313 1.00 49.82 H new ATOM 0 HD2 LYS A 28 15.588 -11.978 -8.154 1.00 49.82 H new ATOM 0 HD3 LYS A 28 15.912 -11.622 -6.469 1.00 49.82 H new ATOM 0 HE2 LYS A 28 13.473 -11.704 -5.977 1.00 50.21 H new ATOM 0 HE3 LYS A 28 13.140 -12.046 -7.663 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 13.157 -14.062 -6.347 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 14.428 -14.094 -7.473 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 14.750 -13.763 -5.839 1.00 49.70 H new ATOM 318 N ARG A 29 19.310 -7.990 -7.019 1.00 49.53 N ATOM 319 CA ARG A 29 20.558 -7.428 -7.525 1.00 50.07 C ATOM 320 C ARG A 29 20.422 -7.012 -8.985 1.00 50.51 C ATOM 321 O ARG A 29 21.280 -7.321 -9.811 1.00 49.49 O ATOM 322 CB ARG A 29 21.735 -8.370 -7.321 1.00 49.82 C ATOM 323 CG ARG A 29 22.067 -8.675 -5.869 1.00 49.82 C ATOM 324 CD ARG A 29 23.296 -9.486 -5.678 1.00 50.20 C ATOM 325 NE ARG A 29 23.500 -9.961 -4.320 1.00 49.30 N ATOM 326 CZ ARG A 29 24.563 -10.683 -3.913 1.00 50.64 C ATOM 327 NH1 ARG A 29 25.500 -11.044 -4.761 1.00 49.20 N ATOM 328 NH2 ARG A 29 24.627 -11.037 -2.642 1.00 49.20 N ATOM 0 H ARG A 29 18.948 -7.528 -6.185 1.00 49.53 H new ATOM 0 HA ARG A 29 20.767 -6.532 -6.941 1.00 50.07 H new ATOM 0 HB2 ARG A 29 21.524 -9.308 -7.835 1.00 49.82 H new ATOM 0 HB3 ARG A 29 22.615 -7.937 -7.796 1.00 49.82 H new ATOM 0 HG2 ARG A 29 22.179 -7.735 -5.329 1.00 49.82 H new ATOM 0 HG3 ARG A 29 21.225 -9.202 -5.419 1.00 49.82 H new ATOM 0 HD2 ARG A 29 23.257 -10.345 -6.348 1.00 50.20 H new ATOM 0 HD3 ARG A 29 24.159 -8.890 -5.974 1.00 50.20 H new ATOM 0 HE ARG A 29 22.789 -9.732 -3.626 1.00 49.30 H new ATOM 0 HH11 ARG A 29 25.429 -10.778 -5.743 1.00 49.20 H new ATOM 0 HH12 ARG A 29 26.298 -11.590 -4.437 1.00 49.20 H new ATOM 0 HH21 ARG A 29 23.884 -10.764 -1.998 1.00 49.20 H new ATOM 0 HH22 ARG A 29 25.419 -11.584 -2.304 1.00 49.20 H new ATOM 342 N VAL A 30 19.338 -6.309 -9.296 1.00 49.53 N ATOM 343 CA VAL A 30 19.049 -5.916 -10.670 1.00 50.07 C ATOM 344 C VAL A 30 20.046 -4.876 -11.166 1.00 50.51 C ATOM 345 O VAL A 30 20.163 -3.793 -10.593 1.00 49.49 O ATOM 346 CB VAL A 30 17.623 -5.352 -10.807 1.00 49.91 C ATOM 347 CG1 VAL A 30 17.365 -4.899 -12.236 1.00 49.73 C ATOM 348 CG2 VAL A 30 16.595 -6.392 -10.387 1.00 49.73 C ATOM 0 H VAL A 30 18.645 -6.000 -8.615 1.00 49.53 H new ATOM 0 HA VAL A 30 19.134 -6.816 -11.279 1.00 50.07 H new ATOM 0 HB VAL A 30 17.530 -4.489 -10.148 1.00 49.91 H new ATOM 0 HG11 VAL A 30 16.353 -4.503 -12.315 1.00 49.73 H new ATOM 0 HG12 VAL A 30 18.080 -4.122 -12.506 1.00 49.73 H new ATOM 0 HG13 VAL A 30 17.477 -5.747 -12.912 1.00 49.73 H new ATOM 0 HG21 VAL A 30 15.593 -5.976 -10.490 1.00 49.73 H new ATOM 0 HG22 VAL A 30 16.689 -7.273 -11.021 1.00 49.73 H new ATOM 0 HG23 VAL A 30 16.766 -6.673 -9.348 1.00 49.73 H new ATOM 358 N PRO A 31 20.761 -5.213 -12.234 1.00 49.71 N ATOM 359 CA PRO A 31 21.796 -4.337 -12.769 1.00 50.02 C ATOM 360 C PRO A 31 21.241 -2.950 -13.073 1.00 50.51 C ATOM 361 O PRO A 31 20.103 -2.811 -13.521 1.00 49.49 O ATOM 362 CB PRO A 31 22.278 -5.057 -14.039 1.00 49.82 C ATOM 363 CG PRO A 31 21.975 -6.510 -13.799 1.00 49.82 C ATOM 364 CD PRO A 31 20.506 -6.367 -13.104 1.00 50.00 C ATOM 0 HA PRO A 31 22.610 -4.166 -12.064 1.00 50.02 H new ATOM 0 HB2 PRO A 31 21.760 -4.686 -14.924 1.00 49.82 H new ATOM 0 HB3 PRO A 31 23.344 -4.898 -14.203 1.00 49.82 H new ATOM 0 HG2 PRO A 31 21.947 -7.090 -14.721 1.00 49.82 H new ATOM 0 HG3 PRO A 31 22.704 -6.987 -13.144 1.00 49.82 H new ATOM 0 HD2 PRO A 31 19.716 -6.177 -13.830 1.00 50.00 H new ATOM 0 HD3 PRO A 31 20.218 -7.258 -12.545 1.00 50.00 H new ATOM 372 N SER A 32 22.052 -1.927 -12.826 1.00 49.53 N ATOM 373 CA SER A 32 21.650 -0.550 -13.089 1.00 50.07 C ATOM 374 C SER A 32 21.517 -0.291 -14.584 1.00 50.51 C ATOM 375 O SER A 32 20.916 0.699 -15.002 1.00 49.49 O ATOM 376 CB SER A 32 22.647 0.411 -12.473 1.00 50.05 C ATOM 377 OG SER A 32 23.903 0.335 -13.091 1.00 49.34 O ATOM 0 H SER A 32 22.992 -2.026 -12.444 1.00 49.53 H new ATOM 0 HA SER A 32 20.673 -0.388 -12.633 1.00 50.07 H new ATOM 0 HB2 SER A 32 22.265 1.429 -12.552 1.00 50.05 H new ATOM 0 HB3 SER A 32 22.752 0.192 -11.410 1.00 50.05 H new ATOM 0 HG SER A 32 24.516 0.971 -12.666 1.00 49.34 H new ATOM 383 N ASN A 33 22.080 -1.187 -15.387 1.00 49.53 N ATOM 384 CA ASN A 33 22.026 -1.056 -16.838 1.00 50.07 C ATOM 385 C ASN A 33 20.871 -1.861 -17.422 1.00 50.51 C ATOM 386 O ASN A 33 20.653 -1.861 -18.633 1.00 49.49 O ATOM 387 CB ASN A 33 23.335 -1.476 -17.482 1.00 49.82 C ATOM 388 CG ASN A 33 24.476 -0.537 -17.203 1.00 50.55 C ATOM 389 OD1 ASN A 33 24.278 0.664 -16.985 1.00 49.45 O ATOM 390 ND2 ASN A 33 25.672 -1.060 -17.289 1.00 49.38 N ATOM 0 H ASN A 33 22.580 -2.013 -15.057 1.00 49.53 H new ATOM 0 HA ASN A 33 21.859 -0.002 -17.059 1.00 50.07 H new ATOM 0 HB2 ASN A 33 23.601 -2.472 -17.127 1.00 49.82 H new ATOM 0 HB3 ASN A 33 23.192 -1.549 -18.560 1.00 49.82 H new ATOM 0 HD21 ASN A 33 26.496 -0.470 -17.174 1.00 49.38 H new ATOM 0 HD22 ASN A 33 25.780 -2.058 -17.471 1.00 49.38 H new ATOM 397 N ALA A 34 20.134 -2.543 -16.552 1.00 49.53 N ATOM 398 CA ALA A 34 18.980 -3.327 -16.976 1.00 50.07 C ATOM 399 C ALA A 34 17.792 -2.429 -17.295 1.00 50.51 C ATOM 400 O ALA A 34 17.612 -1.378 -16.679 1.00 49.49 O ATOM 401 CB ALA A 34 18.607 -4.342 -15.906 1.00 49.73 C ATOM 0 H ALA A 34 20.315 -2.569 -15.549 1.00 49.53 H new ATOM 0 HA ALA A 34 19.251 -3.861 -17.887 1.00 50.07 H new ATOM 0 HB1 ALA A 34 17.744 -4.919 -16.237 1.00 49.73 H new ATOM 0 HB2 ALA A 34 19.448 -5.013 -15.733 1.00 49.73 H new ATOM 0 HB3 ALA A 34 18.362 -3.821 -14.980 1.00 49.73 H new ATOM 407 N SER A 35 16.983 -2.848 -18.262 1.00 49.53 N ATOM 408 CA SER A 35 15.783 -2.107 -18.631 1.00 50.07 C ATOM 409 C SER A 35 14.694 -2.261 -17.576 1.00 50.51 C ATOM 410 O SER A 35 14.775 -3.131 -16.709 1.00 49.49 O ATOM 411 CB SER A 35 15.277 -2.573 -19.983 1.00 50.05 C ATOM 412 OG SER A 35 14.746 -3.869 -19.929 1.00 49.34 O ATOM 0 H SER A 35 17.137 -3.698 -18.805 1.00 49.53 H new ATOM 0 HA SER A 35 16.042 -1.050 -18.693 1.00 50.07 H new ATOM 0 HB2 SER A 35 14.513 -1.883 -20.341 1.00 50.05 H new ATOM 0 HB3 SER A 35 16.094 -2.546 -20.704 1.00 50.05 H new ATOM 0 HG SER A 35 14.430 -4.130 -20.819 1.00 49.34 H new ATOM 418 N TRP A 36 13.677 -1.410 -17.656 1.00 49.53 N ATOM 419 CA TRP A 36 12.527 -1.506 -16.764 1.00 50.07 C ATOM 420 C TRP A 36 11.860 -2.872 -16.869 1.00 50.51 C ATOM 421 O TRP A 36 11.557 -3.504 -15.857 1.00 49.49 O ATOM 422 CB TRP A 36 11.515 -0.402 -17.078 1.00 49.82 C ATOM 423 CG TRP A 36 10.286 -0.456 -16.222 1.00 49.97 C ATOM 424 CD1 TRP A 36 10.241 -0.632 -14.871 1.00 50.03 C ATOM 425 CD2 TRP A 36 8.927 -0.332 -16.657 1.00 49.98 C ATOM 426 NE1 TRP A 36 8.938 -0.627 -14.437 1.00 49.39 N ATOM 427 CE2 TRP A 36 8.112 -0.443 -15.517 1.00 50.13 C ATOM 428 CE3 TRP A 36 8.320 -0.137 -17.904 1.00 49.88 C ATOM 429 CZ2 TRP A 36 6.729 -0.367 -15.581 1.00 49.88 C ATOM 430 CZ3 TRP A 36 6.934 -0.060 -17.968 1.00 49.88 C ATOM 431 CH2 TRP A 36 6.162 -0.172 -16.840 1.00 49.88 C ATOM 0 H TRP A 36 13.625 -0.646 -18.330 1.00 49.53 H new ATOM 0 HA TRP A 36 12.885 -1.380 -15.742 1.00 50.07 H new ATOM 0 HB2 TRP A 36 11.996 0.568 -16.949 1.00 49.82 H new ATOM 0 HB3 TRP A 36 11.222 -0.476 -18.125 1.00 49.82 H new ATOM 0 HD1 TRP A 36 11.104 -0.757 -14.234 1.00 50.03 H new ATOM 0 HE1 TRP A 36 8.634 -0.741 -13.470 1.00 49.39 H new ATOM 0 HE3 TRP A 36 8.918 -0.048 -18.799 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 6.118 -0.455 -14.695 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 6.456 0.091 -18.924 1.00 49.88 H new ATOM 0 HH2 TRP A 36 5.088 -0.108 -16.929 1.00 49.88 H new ATOM 442 N GLU A 37 11.635 -3.321 -18.098 1.00 49.53 N ATOM 443 CA GLU A 37 11.038 -4.630 -18.338 1.00 50.07 C ATOM 444 C GLU A 37 11.892 -5.742 -17.743 1.00 50.51 C ATOM 445 O GLU A 37 11.375 -6.664 -17.112 1.00 49.49 O ATOM 446 CB GLU A 37 10.842 -4.863 -19.838 1.00 49.82 C ATOM 447 CG GLU A 37 10.171 -6.184 -20.187 1.00 49.72 C ATOM 448 CD GLU A 37 9.955 -6.312 -21.669 1.00 50.62 C ATOM 449 OE1 GLU A 37 10.296 -5.398 -22.381 1.00 49.24 O ATOM 450 OE2 GLU A 37 9.553 -7.366 -22.102 1.00 49.24 O ATOM 0 H GLU A 37 11.857 -2.798 -18.945 1.00 49.53 H new ATOM 0 HA GLU A 37 10.065 -4.647 -17.847 1.00 50.07 H new ATOM 0 HB2 GLU A 37 10.244 -4.047 -20.245 1.00 49.82 H new ATOM 0 HB3 GLU A 37 11.814 -4.822 -20.330 1.00 49.82 H new ATOM 0 HG2 GLU A 37 10.787 -7.011 -19.834 1.00 49.72 H new ATOM 0 HG3 GLU A 37 9.214 -6.256 -19.670 1.00 49.72 H new ATOM 457 N GLN A 38 13.201 -5.649 -17.949 1.00 49.53 N ATOM 458 CA GLN A 38 14.134 -6.624 -17.395 1.00 50.07 C ATOM 459 C GLN A 38 14.044 -6.671 -15.875 1.00 50.51 C ATOM 460 O GLN A 38 14.024 -7.747 -15.278 1.00 49.49 O ATOM 461 CB GLN A 38 15.568 -6.292 -17.817 1.00 49.82 C ATOM 462 CG GLN A 38 16.602 -7.305 -17.355 1.00 49.82 C ATOM 463 CD GLN A 38 16.398 -8.669 -17.986 1.00 50.55 C ATOM 464 OE1 GLN A 38 16.185 -8.784 -19.195 1.00 49.45 O ATOM 465 NE2 GLN A 38 16.460 -9.713 -17.167 1.00 49.38 N ATOM 0 H GLN A 38 13.640 -4.908 -18.496 1.00 49.53 H new ATOM 0 HA GLN A 38 13.861 -7.604 -17.788 1.00 50.07 H new ATOM 0 HB2 GLN A 38 15.608 -6.219 -18.904 1.00 49.82 H new ATOM 0 HB3 GLN A 38 15.834 -5.312 -17.422 1.00 49.82 H new ATOM 0 HG2 GLN A 38 17.599 -6.940 -17.600 1.00 49.82 H new ATOM 0 HG3 GLN A 38 16.555 -7.399 -16.270 1.00 49.82 H new ATOM 0 HE21 GLN A 38 16.639 -9.571 -16.173 1.00 49.38 H new ATOM 0 HE22 GLN A 38 16.329 -10.656 -17.532 1.00 49.38 H new ATOM 474 N ALA A 39 13.988 -5.498 -15.254 1.00 49.53 N ATOM 475 CA ALA A 39 13.867 -5.403 -13.804 1.00 50.07 C ATOM 476 C ALA A 39 12.636 -6.147 -13.305 1.00 50.51 C ATOM 477 O ALA A 39 12.707 -6.908 -12.340 1.00 49.49 O ATOM 478 CB ALA A 39 13.823 -3.945 -13.370 1.00 49.73 C ATOM 0 H ALA A 39 14.025 -4.598 -15.733 1.00 49.53 H new ATOM 0 HA ALA A 39 14.745 -5.873 -13.360 1.00 50.07 H new ATOM 0 HB1 ALA A 39 13.733 -3.891 -12.285 1.00 49.73 H new ATOM 0 HB2 ALA A 39 14.739 -3.444 -13.683 1.00 49.73 H new ATOM 0 HB3 ALA A 39 12.966 -3.454 -13.830 1.00 49.73 H new ATOM 484 N MET A 40 11.506 -5.921 -13.968 1.00 49.53 N ATOM 485 CA MET A 40 10.251 -6.556 -13.581 1.00 50.07 C ATOM 486 C MET A 40 10.339 -8.071 -13.706 1.00 50.51 C ATOM 487 O MET A 40 9.822 -8.805 -12.864 1.00 49.49 O ATOM 488 CB MET A 40 9.104 -6.020 -14.434 1.00 49.82 C ATOM 489 CG MET A 40 8.722 -4.576 -14.141 1.00 49.86 C ATOM 490 SD MET A 40 7.190 -4.082 -14.957 1.00 49.91 S ATOM 491 CE MET A 40 7.744 -3.934 -16.653 1.00 49.78 C ATOM 0 H MET A 40 11.434 -5.303 -14.776 1.00 49.53 H new ATOM 0 HA MET A 40 10.059 -6.315 -12.535 1.00 50.07 H new ATOM 0 HB2 MET A 40 9.380 -6.104 -15.485 1.00 49.82 H new ATOM 0 HB3 MET A 40 8.229 -6.652 -14.283 1.00 49.82 H new ATOM 0 HG2 MET A 40 8.614 -4.444 -13.064 1.00 49.86 H new ATOM 0 HG3 MET A 40 9.529 -3.918 -14.463 1.00 49.86 H new ATOM 0 HE1 MET A 40 6.956 -3.483 -17.255 1.00 49.78 H new ATOM 0 HE2 MET A 40 8.634 -3.306 -16.691 1.00 49.78 H new ATOM 0 HE3 MET A 40 7.980 -4.923 -17.046 1.00 49.78 H new ATOM 501 N LYS A 41 10.995 -8.535 -14.765 1.00 49.53 N ATOM 502 CA LYS A 41 11.132 -9.965 -15.015 1.00 50.07 C ATOM 503 C LYS A 41 11.977 -10.634 -13.939 1.00 50.51 C ATOM 504 O LYS A 41 11.911 -11.848 -13.748 1.00 49.49 O ATOM 505 CB LYS A 41 11.746 -10.211 -16.394 1.00 49.82 C ATOM 506 CG LYS A 41 10.809 -9.931 -17.560 1.00 49.82 C ATOM 507 CD LYS A 41 11.506 -10.141 -18.895 1.00 49.82 C ATOM 508 CE LYS A 41 10.532 -10.010 -20.057 1.00 50.21 C ATOM 509 NZ LYS A 41 11.212 -10.152 -21.372 1.00 49.70 N ATOM 0 H LYS A 41 11.440 -7.941 -15.464 1.00 49.53 H new ATOM 0 HA LYS A 41 10.135 -10.405 -14.988 1.00 50.07 H new ATOM 0 HB2 LYS A 41 12.633 -9.587 -16.499 1.00 49.82 H new ATOM 0 HB3 LYS A 41 12.077 -11.248 -16.451 1.00 49.82 H new ATOM 0 HG2 LYS A 41 9.939 -10.585 -17.495 1.00 49.82 H new ATOM 0 HG3 LYS A 41 10.443 -8.906 -17.496 1.00 49.82 H new ATOM 0 HD2 LYS A 41 12.308 -9.412 -19.007 1.00 49.82 H new ATOM 0 HD3 LYS A 41 11.968 -11.128 -18.915 1.00 49.82 H new ATOM 0 HE2 LYS A 41 9.755 -10.769 -19.967 1.00 50.21 H new ATOM 0 HE3 LYS A 41 10.037 -9.040 -20.008 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 10.513 -10.056 -22.136 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 11.936 -9.412 -21.470 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 11.663 -11.087 -21.430 1.00 49.70 H new ATOM 523 N MET A 42 12.772 -9.834 -13.235 1.00 49.53 N ATOM 524 CA MET A 42 13.645 -10.350 -12.187 1.00 50.07 C ATOM 525 C MET A 42 12.940 -10.353 -10.836 1.00 50.51 C ATOM 526 O MET A 42 13.010 -11.332 -10.092 1.00 49.49 O ATOM 527 CB MET A 42 14.926 -9.521 -12.113 1.00 49.82 C ATOM 528 CG MET A 42 15.849 -9.681 -13.313 1.00 49.86 C ATOM 529 SD MET A 42 17.290 -8.600 -13.230 1.00 49.91 S ATOM 530 CE MET A 42 18.264 -9.431 -11.978 1.00 49.78 C ATOM 0 H MET A 42 12.829 -8.825 -13.372 1.00 49.53 H new ATOM 0 HA MET A 42 13.901 -11.380 -12.436 1.00 50.07 H new ATOM 0 HB2 MET A 42 14.658 -8.469 -12.014 1.00 49.82 H new ATOM 0 HB3 MET A 42 15.472 -9.798 -11.211 1.00 49.82 H new ATOM 0 HG2 MET A 42 16.180 -10.718 -13.376 1.00 49.86 H new ATOM 0 HG3 MET A 42 15.292 -9.468 -14.226 1.00 49.86 H new ATOM 0 HE1 MET A 42 19.314 -9.424 -12.270 1.00 49.78 H new ATOM 0 HE2 MET A 42 18.148 -8.915 -11.025 1.00 49.78 H new ATOM 0 HE3 MET A 42 17.923 -10.461 -11.876 1.00 49.78 H new ATOM 540 N ILE A 43 12.263 -9.254 -10.525 1.00 49.53 N ATOM 541 CA ILE A 43 11.639 -9.083 -9.218 1.00 50.07 C ATOM 542 C ILE A 43 10.354 -9.893 -9.111 1.00 50.51 C ATOM 543 O ILE A 43 9.889 -10.196 -8.012 1.00 49.49 O ATOM 544 CB ILE A 43 11.328 -7.603 -8.930 1.00 49.91 C ATOM 545 CG1 ILE A 43 10.296 -7.070 -9.929 1.00 49.82 C ATOM 546 CG2 ILE A 43 12.600 -6.771 -8.980 1.00 49.73 C ATOM 547 CD1 ILE A 43 9.770 -5.695 -9.588 1.00 49.73 C ATOM 0 H ILE A 43 12.132 -8.467 -11.161 1.00 49.53 H new ATOM 0 HA ILE A 43 12.354 -9.444 -8.479 1.00 50.07 H new ATOM 0 HB ILE A 43 10.908 -7.527 -7.927 1.00 49.91 H new ATOM 0 HG12 ILE A 43 10.746 -7.041 -10.921 1.00 49.82 H new ATOM 0 HG13 ILE A 43 9.459 -7.767 -9.979 1.00 49.82 H new ATOM 0 HG21 ILE A 43 12.361 -5.728 -8.774 1.00 49.73 H new ATOM 0 HG22 ILE A 43 13.303 -7.136 -8.232 1.00 49.73 H new ATOM 0 HG23 ILE A 43 13.049 -6.852 -9.970 1.00 49.73 H new ATOM 0 HD11 ILE A 43 9.045 -5.386 -10.341 1.00 49.73 H new ATOM 0 HD12 ILE A 43 9.289 -5.722 -8.610 1.00 49.73 H new ATOM 0 HD13 ILE A 43 10.596 -4.984 -9.567 1.00 49.73 H new ATOM 559 N ILE A 44 9.782 -10.240 -10.259 1.00 49.53 N ATOM 560 CA ILE A 44 8.539 -11.000 -10.296 1.00 50.07 C ATOM 561 C ILE A 44 8.716 -12.377 -9.669 1.00 50.51 C ATOM 562 O ILE A 44 7.743 -13.020 -9.273 1.00 49.49 O ATOM 563 CB ILE A 44 8.020 -11.166 -11.737 1.00 49.91 C ATOM 564 CG1 ILE A 44 6.544 -11.569 -11.730 1.00 49.82 C ATOM 565 CG2 ILE A 44 8.853 -12.194 -12.487 1.00 49.73 C ATOM 566 CD1 ILE A 44 5.866 -11.424 -13.073 1.00 49.73 C ATOM 0 H ILE A 44 10.160 -10.006 -11.177 1.00 49.53 H new ATOM 0 HA ILE A 44 7.808 -10.433 -9.720 1.00 50.07 H new ATOM 0 HB ILE A 44 8.112 -10.209 -12.251 1.00 49.91 H new ATOM 0 HG12 ILE A 44 6.461 -12.605 -11.402 1.00 49.82 H new ATOM 0 HG13 ILE A 44 6.014 -10.959 -10.998 1.00 49.82 H new ATOM 0 HG21 ILE A 44 8.473 -12.299 -13.503 1.00 49.73 H new ATOM 0 HG22 ILE A 44 9.892 -11.866 -12.520 1.00 49.73 H new ATOM 0 HG23 ILE A 44 8.792 -13.155 -11.976 1.00 49.73 H new ATOM 0 HD11 ILE A 44 4.823 -11.728 -12.989 1.00 49.73 H new ATOM 0 HD12 ILE A 44 5.916 -10.384 -13.395 1.00 49.73 H new ATOM 0 HD13 ILE A 44 6.370 -12.055 -13.805 1.00 49.73 H new ATOM 578 N ASN A 45 9.964 -12.826 -9.582 1.00 49.53 N ATOM 579 CA ASN A 45 10.275 -14.106 -8.957 1.00 50.07 C ATOM 580 C ASN A 45 10.015 -14.065 -7.457 1.00 50.51 C ATOM 581 O ASN A 45 9.708 -15.086 -6.842 1.00 49.49 O ATOM 582 CB ASN A 45 11.710 -14.522 -9.229 1.00 49.82 C ATOM 583 CG ASN A 45 11.951 -14.970 -10.644 1.00 50.55 C ATOM 584 OD1 ASN A 45 11.023 -15.364 -11.360 1.00 49.45 O ATOM 585 ND2 ASN A 45 13.203 -14.991 -11.023 1.00 49.38 N ATOM 0 H ASN A 45 10.777 -12.322 -9.937 1.00 49.53 H new ATOM 0 HA ASN A 45 9.614 -14.850 -9.402 1.00 50.07 H new ATOM 0 HB2 ASN A 45 12.371 -13.684 -9.005 1.00 49.82 H new ATOM 0 HB3 ASN A 45 11.979 -15.331 -8.550 1.00 49.82 H new ATOM 0 HD21 ASN A 45 13.450 -15.344 -11.947 1.00 49.38 H new ATOM 0 HD22 ASN A 45 13.932 -14.654 -10.394 1.00 49.38 H new ATOM 592 N ASP A 46 10.138 -12.878 -6.872 1.00 49.53 N ATOM 593 CA ASP A 46 9.892 -12.697 -5.447 1.00 50.07 C ATOM 594 C ASP A 46 8.403 -12.568 -5.158 1.00 50.51 C ATOM 595 O ASP A 46 7.705 -11.772 -5.786 1.00 49.49 O ATOM 596 CB ASP A 46 10.637 -11.465 -4.926 1.00 49.72 C ATOM 597 CG ASP A 46 10.871 -11.460 -3.421 1.00 50.62 C ATOM 598 OD1 ASP A 46 9.909 -11.473 -2.691 1.00 49.24 O ATOM 599 OD2 ASP A 46 11.999 -11.603 -3.016 1.00 49.24 O ATOM 0 H ASP A 46 10.407 -12.026 -7.364 1.00 49.53 H new ATOM 0 HA ASP A 46 10.265 -13.581 -4.930 1.00 50.07 H new ATOM 0 HB2 ASP A 46 11.600 -11.398 -5.431 1.00 49.72 H new ATOM 0 HB3 ASP A 46 10.072 -10.573 -5.196 1.00 49.72 H new ATOM 604 N PRO A 47 7.920 -13.356 -4.203 1.00 49.71 N ATOM 605 CA PRO A 47 6.516 -13.316 -3.811 1.00 50.02 C ATOM 606 C PRO A 47 6.105 -11.913 -3.379 1.00 50.51 C ATOM 607 O PRO A 47 4.931 -11.550 -3.452 1.00 49.49 O ATOM 608 CB PRO A 47 6.417 -14.329 -2.660 1.00 49.82 C ATOM 609 CG PRO A 47 7.527 -15.312 -2.911 1.00 49.82 C ATOM 610 CD PRO A 47 8.711 -14.244 -3.339 1.00 50.00 C ATOM 0 HA PRO A 47 5.842 -13.567 -4.630 1.00 50.02 H new ATOM 0 HB2 PRO A 47 6.534 -13.840 -1.693 1.00 49.82 H new ATOM 0 HB3 PRO A 47 5.446 -14.824 -2.652 1.00 49.82 H new ATOM 0 HG2 PRO A 47 7.783 -15.895 -2.026 1.00 49.82 H new ATOM 0 HG3 PRO A 47 7.292 -16.022 -3.704 1.00 49.82 H new ATOM 0 HD2 PRO A 47 9.139 -13.725 -2.482 1.00 50.00 H new ATOM 0 HD3 PRO A 47 9.536 -14.720 -3.868 1.00 50.00 H new ATOM 618 N ARG A 48 7.078 -11.129 -2.928 1.00 49.53 N ATOM 619 CA ARG A 48 6.816 -9.774 -2.463 1.00 50.07 C ATOM 620 C ARG A 48 6.432 -8.859 -3.620 1.00 50.51 C ATOM 621 O ARG A 48 5.920 -7.759 -3.411 1.00 49.49 O ATOM 622 CB ARG A 48 7.982 -9.204 -1.667 1.00 49.82 C ATOM 623 CG ARG A 48 8.226 -9.875 -0.325 1.00 49.82 C ATOM 624 CD ARG A 48 9.384 -9.331 0.430 1.00 50.20 C ATOM 625 NE ARG A 48 9.638 -9.989 1.701 1.00 49.30 N ATOM 626 CZ ARG A 48 9.023 -9.678 2.860 1.00 50.64 C ATOM 627 NH1 ARG A 48 8.149 -8.698 2.921 1.00 49.20 N ATOM 628 NH2 ARG A 48 9.341 -10.369 3.941 1.00 49.20 N ATOM 0 H ARG A 48 8.057 -11.410 -2.875 1.00 49.53 H new ATOM 0 HA ARG A 48 5.966 -9.828 -1.783 1.00 50.07 H new ATOM 0 HB2 ARG A 48 8.888 -9.285 -2.268 1.00 49.82 H new ATOM 0 HB3 ARG A 48 7.804 -8.142 -1.499 1.00 49.82 H new ATOM 0 HG2 ARG A 48 7.329 -9.774 0.286 1.00 49.82 H new ATOM 0 HG3 ARG A 48 8.383 -10.941 -0.488 1.00 49.82 H new ATOM 0 HD2 ARG A 48 10.276 -9.411 -0.191 1.00 50.20 H new ATOM 0 HD3 ARG A 48 9.217 -8.269 0.612 1.00 50.20 H new ATOM 0 HE ARG A 48 10.330 -10.738 1.717 1.00 49.30 H new ATOM 0 HH11 ARG A 48 7.927 -8.160 2.083 1.00 49.20 H new ATOM 0 HH12 ARG A 48 7.693 -8.476 3.806 1.00 49.20 H new ATOM 0 HH21 ARG A 48 10.035 -11.114 3.884 1.00 49.20 H new ATOM 0 HH22 ARG A 48 8.893 -10.157 4.832 1.00 49.20 H new ATOM 642 N TYR A 49 6.684 -9.320 -4.840 1.00 49.53 N ATOM 643 CA TYR A 49 6.313 -8.569 -6.034 1.00 50.07 C ATOM 644 C TYR A 49 4.857 -8.125 -5.977 1.00 50.51 C ATOM 645 O TYR A 49 4.515 -7.030 -6.421 1.00 49.49 O ATOM 646 CB TYR A 49 6.558 -9.407 -7.291 1.00 49.82 C ATOM 647 CG TYR A 49 6.062 -8.761 -8.565 1.00 50.00 C ATOM 648 CD1 TYR A 49 6.791 -7.758 -9.186 1.00 49.88 C ATOM 649 CD2 TYR A 49 4.865 -9.157 -9.144 1.00 49.88 C ATOM 650 CE1 TYR A 49 6.342 -7.163 -10.350 1.00 49.88 C ATOM 651 CE2 TYR A 49 4.407 -8.570 -10.308 1.00 49.88 C ATOM 652 CZ TYR A 49 5.148 -7.574 -10.908 1.00 50.11 C ATOM 653 OH TYR A 49 4.695 -6.986 -12.068 1.00 49.46 O ATOM 0 H TYR A 49 7.144 -10.211 -5.028 1.00 49.53 H new ATOM 0 HA TYR A 49 6.939 -7.678 -6.074 1.00 50.07 H new ATOM 0 HB2 TYR A 49 7.627 -9.599 -7.385 1.00 49.82 H new ATOM 0 HB3 TYR A 49 6.070 -10.374 -7.172 1.00 49.82 H new ATOM 0 HD1 TYR A 49 7.726 -7.436 -8.752 1.00 49.88 H new ATOM 0 HD2 TYR A 49 4.282 -9.937 -8.677 1.00 49.88 H new ATOM 0 HE1 TYR A 49 6.921 -6.382 -10.820 1.00 49.88 H new ATOM 0 HE2 TYR A 49 3.473 -8.890 -10.746 1.00 49.88 H new ATOM 0 HH TYR A 49 3.841 -7.391 -12.328 1.00 49.46 H new