USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 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= -0.104 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 0.887 (180deg=0.884) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1) 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=-0.00706 K(o=-0.0071,f=-1.1) USER MOD Single : A 35 SER OG : rot 102:sc= 0.265 USER MOD Single : A 38 GLN : amide:sc= -0.0676 X(o=-0.068,f=-0.2) USER MOD Single : A 40 MET CE :methyl 163:sc= -0.0506 (180deg=-0.394) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 147:sc= -0.432 (180deg=-1.3) USER MOD Single : A 45 ASN : amide:sc= -0.0121 K(o=-0.012,f=-1.3!) USER MOD Single : A 49 TYR OH : rot 30:sc= -0.0266 USER MOD ----------------------------------------------------------------- ATOM 39 N THR A 13 1.654 5.499 1.369 1.00 49.53 N ATOM 40 CA THR A 13 1.717 6.301 0.154 1.00 50.07 C ATOM 41 C THR A 13 2.515 5.592 -0.933 1.00 50.51 C ATOM 42 O THR A 13 3.301 4.688 -0.649 1.00 49.49 O ATOM 43 CB THR A 13 2.345 7.682 0.420 1.00 50.14 C ATOM 44 OG1 THR A 13 2.282 8.476 -0.771 1.00 49.34 O ATOM 45 CG2 THR A 13 3.798 7.533 0.849 1.00 49.73 C ATOM 0 HA THR A 13 0.690 6.439 -0.185 1.00 50.07 H new ATOM 0 HB THR A 13 1.788 8.170 1.220 1.00 50.14 H new ATOM 0 HG1 THR A 13 2.680 9.355 -0.600 1.00 49.34 H new ATOM 0 HG21 THR A 13 4.226 8.518 1.033 1.00 49.73 H new ATOM 0 HG22 THR A 13 3.849 6.939 1.762 1.00 49.73 H new ATOM 0 HG23 THR A 13 4.361 7.034 0.060 1.00 49.73 H new ATOM 53 N LYS A 14 2.310 6.008 -2.177 1.00 49.53 N ATOM 54 CA LYS A 14 2.974 5.382 -3.314 1.00 50.07 C ATOM 55 C LYS A 14 4.488 5.486 -3.193 1.00 50.51 C ATOM 56 O LYS A 14 5.221 4.640 -3.705 1.00 49.49 O ATOM 57 CB LYS A 14 2.506 6.017 -4.625 1.00 49.82 C ATOM 58 CG LYS A 14 1.063 5.702 -4.997 1.00 49.82 C ATOM 59 CD LYS A 14 0.662 6.393 -6.291 1.00 49.82 C ATOM 60 CE LYS A 14 -0.787 6.099 -6.651 1.00 50.21 C ATOM 61 NZ LYS A 14 -1.230 6.864 -7.849 1.00 49.70 N ATOM 0 H LYS A 14 1.688 6.778 -2.424 1.00 49.53 H new ATOM 0 HA LYS A 14 2.704 4.326 -3.317 1.00 50.07 H new ATOM 0 HB2 LYS A 14 2.622 7.098 -4.552 1.00 49.82 H new ATOM 0 HB3 LYS A 14 3.158 5.680 -5.431 1.00 49.82 H new ATOM 0 HG2 LYS A 14 0.940 4.624 -5.105 1.00 49.82 H new ATOM 0 HG3 LYS A 14 0.400 6.020 -4.192 1.00 49.82 H new ATOM 0 HD2 LYS A 14 0.802 7.469 -6.189 1.00 49.82 H new ATOM 0 HD3 LYS A 14 1.314 6.062 -7.099 1.00 49.82 H new ATOM 0 HE2 LYS A 14 -0.905 5.032 -6.838 1.00 50.21 H new ATOM 0 HE3 LYS A 14 -1.428 6.347 -5.805 1.00 50.21 H new ATOM 0 HZ1 LYS A 14 -2.222 6.635 -8.060 1.00 49.70 H new ATOM 0 HZ2 LYS A 14 -1.142 7.883 -7.662 1.00 49.70 H new ATOM 0 HZ3 LYS A 14 -0.635 6.609 -8.663 1.00 49.70 H new ATOM 75 N GLU A 15 4.952 6.529 -2.514 1.00 49.53 N ATOM 76 CA GLU A 15 6.382 6.754 -2.336 1.00 50.07 C ATOM 77 C GLU A 15 7.023 5.624 -1.540 1.00 50.51 C ATOM 78 O GLU A 15 8.173 5.258 -1.781 1.00 49.49 O ATOM 79 CB GLU A 15 6.632 8.094 -1.640 1.00 49.82 C ATOM 80 CG GLU A 15 6.255 9.313 -2.470 1.00 49.72 C ATOM 81 CD GLU A 15 6.996 9.334 -3.777 1.00 50.62 C ATOM 82 OE1 GLU A 15 8.193 9.177 -3.762 1.00 49.24 O ATOM 83 OE2 GLU A 15 6.355 9.393 -4.800 1.00 49.24 O ATOM 0 H GLU A 15 4.358 7.233 -2.077 1.00 49.53 H new ATOM 0 HA GLU A 15 6.840 6.778 -3.325 1.00 50.07 H new ATOM 0 HB2 GLU A 15 6.068 8.116 -0.707 1.00 49.82 H new ATOM 0 HB3 GLU A 15 7.687 8.161 -1.376 1.00 49.82 H new ATOM 0 HG2 GLU A 15 5.181 9.310 -2.658 1.00 49.72 H new ATOM 0 HG3 GLU A 15 6.477 10.221 -1.909 1.00 49.72 H new ATOM 90 N GLU A 16 6.271 5.074 -0.593 1.00 49.53 N ATOM 91 CA GLU A 16 6.745 3.949 0.205 1.00 50.07 C ATOM 92 C GLU A 16 6.791 2.670 -0.620 1.00 50.51 C ATOM 93 O GLU A 16 7.675 1.833 -0.436 1.00 49.49 O ATOM 94 CB GLU A 16 5.855 3.751 1.434 1.00 49.82 C ATOM 95 CG GLU A 16 5.972 4.852 2.479 1.00 49.72 C ATOM 96 CD GLU A 16 5.012 4.631 3.615 1.00 50.62 C ATOM 97 OE1 GLU A 16 4.279 3.673 3.570 1.00 49.24 O ATOM 98 OE2 GLU A 16 5.088 5.356 4.579 1.00 49.24 O ATOM 0 H GLU A 16 5.330 5.389 -0.359 1.00 49.53 H new ATOM 0 HA GLU A 16 7.758 4.178 0.535 1.00 50.07 H new ATOM 0 HB2 GLU A 16 4.817 3.684 1.109 1.00 49.82 H new ATOM 0 HB3 GLU A 16 6.105 2.797 1.899 1.00 49.82 H new ATOM 0 HG2 GLU A 16 6.992 4.885 2.863 1.00 49.72 H new ATOM 0 HG3 GLU A 16 5.774 5.819 2.016 1.00 49.72 H new ATOM 105 N ALA A 17 5.832 2.523 -1.529 1.00 49.53 N ATOM 106 CA ALA A 17 5.847 1.424 -2.486 1.00 50.07 C ATOM 107 C ALA A 17 7.034 1.532 -3.433 1.00 50.51 C ATOM 108 O ALA A 17 7.624 0.525 -3.822 1.00 49.49 O ATOM 109 CB ALA A 17 4.542 1.385 -3.268 1.00 49.73 C ATOM 0 H ALA A 17 5.035 3.152 -1.622 1.00 49.53 H new ATOM 0 HA ALA A 17 5.950 0.493 -1.928 1.00 50.07 H new ATOM 0 HB1 ALA A 17 4.568 0.559 -3.979 1.00 49.73 H new ATOM 0 HB2 ALA A 17 3.709 1.245 -2.579 1.00 49.73 H new ATOM 0 HB3 ALA A 17 4.413 2.323 -3.807 1.00 49.73 H new ATOM 115 N LYS A 18 7.379 2.762 -3.802 1.00 49.53 N ATOM 116 CA LYS A 18 8.538 3.010 -4.652 1.00 50.07 C ATOM 117 C LYS A 18 9.829 2.606 -3.954 1.00 50.51 C ATOM 118 O LYS A 18 10.736 2.052 -4.576 1.00 49.49 O ATOM 119 CB LYS A 18 8.597 4.483 -5.059 1.00 49.82 C ATOM 120 CG LYS A 18 7.522 4.906 -6.050 1.00 49.82 C ATOM 121 CD LYS A 18 7.597 6.396 -6.346 1.00 49.82 C ATOM 122 CE LYS A 18 6.448 6.843 -7.239 1.00 50.21 C ATOM 123 NZ LYS A 18 6.479 8.309 -7.493 1.00 49.70 N ATOM 0 H LYS A 18 6.872 3.603 -3.525 1.00 49.53 H new ATOM 0 HA LYS A 18 8.432 2.400 -5.549 1.00 50.07 H new ATOM 0 HB2 LYS A 18 8.511 5.098 -4.163 1.00 49.82 H new ATOM 0 HB3 LYS A 18 9.575 4.688 -5.494 1.00 49.82 H new ATOM 0 HG2 LYS A 18 7.637 4.343 -6.976 1.00 49.82 H new ATOM 0 HG3 LYS A 18 6.538 4.662 -5.649 1.00 49.82 H new ATOM 0 HD2 LYS A 18 7.572 6.956 -5.411 1.00 49.82 H new ATOM 0 HD3 LYS A 18 8.546 6.625 -6.830 1.00 49.82 H new ATOM 0 HE2 LYS A 18 6.497 6.309 -8.188 1.00 50.21 H new ATOM 0 HE3 LYS A 18 5.500 6.576 -6.772 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 5.661 8.578 -8.077 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 6.440 8.819 -6.588 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 7.357 8.556 -7.993 1.00 49.70 H new ATOM 137 N GLN A 19 9.910 2.888 -2.658 1.00 49.53 N ATOM 138 CA GLN A 19 11.040 2.453 -1.848 1.00 50.07 C ATOM 139 C GLN A 19 11.137 0.933 -1.807 1.00 50.51 C ATOM 140 O GLN A 19 12.225 0.368 -1.911 1.00 49.49 O ATOM 141 CB GLN A 19 10.921 3.001 -0.423 1.00 49.82 C ATOM 142 CG GLN A 19 11.169 4.496 -0.309 1.00 49.82 C ATOM 143 CD GLN A 19 10.895 5.023 1.086 1.00 50.55 C ATOM 144 OE1 GLN A 19 10.440 4.286 1.965 1.00 49.45 O ATOM 145 NE2 GLN A 19 11.164 6.307 1.297 1.00 49.38 N ATOM 0 H GLN A 19 9.204 3.417 -2.146 1.00 49.53 H new ATOM 0 HA GLN A 19 11.947 2.845 -2.309 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.924 2.779 -0.042 1.00 49.82 H new ATOM 0 HB3 GLN A 19 11.631 2.476 0.217 1.00 49.82 H new ATOM 0 HG2 GLN A 19 12.203 4.712 -0.579 1.00 49.82 H new ATOM 0 HG3 GLN A 19 10.536 5.022 -1.024 1.00 49.82 H new ATOM 0 HE21 GLN A 19 11.540 6.880 0.541 1.00 49.38 H new ATOM 0 HE22 GLN A 19 10.995 6.719 2.214 1.00 49.38 H new ATOM 154 N ALA A 20 9.992 0.276 -1.653 1.00 49.53 N ATOM 155 CA ALA A 20 9.935 -1.180 -1.683 1.00 50.07 C ATOM 156 C ALA A 20 10.418 -1.723 -3.022 1.00 50.51 C ATOM 157 O ALA A 20 11.139 -2.720 -3.075 1.00 49.49 O ATOM 158 CB ALA A 20 8.521 -1.660 -1.392 1.00 49.73 C ATOM 0 H ALA A 20 9.090 0.730 -1.506 1.00 49.53 H new ATOM 0 HA ALA A 20 10.601 -1.560 -0.908 1.00 50.07 H new ATOM 0 HB1 ALA A 20 8.494 -2.749 -1.418 1.00 49.73 H new ATOM 0 HB2 ALA A 20 8.215 -1.313 -0.405 1.00 49.73 H new ATOM 0 HB3 ALA A 20 7.840 -1.262 -2.144 1.00 49.73 H new ATOM 164 N PHE A 21 10.018 -1.062 -4.102 1.00 49.53 N ATOM 165 CA PHE A 21 10.461 -1.438 -5.439 1.00 50.07 C ATOM 166 C PHE A 21 11.982 -1.426 -5.538 1.00 50.51 C ATOM 167 O PHE A 21 12.587 -2.369 -6.049 1.00 49.49 O ATOM 168 CB PHE A 21 9.859 -0.500 -6.486 1.00 49.82 C ATOM 169 CG PHE A 21 10.124 -0.922 -7.903 1.00 50.00 C ATOM 170 CD1 PHE A 21 9.293 -1.837 -8.535 1.00 49.88 C ATOM 171 CD2 PHE A 21 11.203 -0.409 -8.606 1.00 49.88 C ATOM 172 CE1 PHE A 21 9.536 -2.227 -9.839 1.00 49.88 C ATOM 173 CE2 PHE A 21 11.446 -0.796 -9.910 1.00 49.88 C ATOM 174 CZ PHE A 21 10.612 -1.707 -10.526 1.00 49.88 C ATOM 0 H PHE A 21 9.386 -0.261 -4.078 1.00 49.53 H new ATOM 0 HA PHE A 21 10.114 -2.453 -5.632 1.00 50.07 H new ATOM 0 HB2 PHE A 21 8.782 -0.440 -6.330 1.00 49.82 H new ATOM 0 HB3 PHE A 21 10.259 0.503 -6.335 1.00 49.82 H new ATOM 0 HD1 PHE A 21 8.448 -2.248 -8.003 1.00 49.88 H new ATOM 0 HD2 PHE A 21 11.862 0.302 -8.129 1.00 49.88 H new ATOM 0 HE1 PHE A 21 8.882 -2.940 -10.320 1.00 49.88 H new ATOM 0 HE2 PHE A 21 12.288 -0.386 -10.447 1.00 49.88 H new ATOM 0 HZ PHE A 21 10.802 -2.012 -11.544 1.00 49.88 H new ATOM 184 N LYS A 22 12.593 -0.354 -5.048 1.00 49.53 N ATOM 185 CA LYS A 22 14.047 -0.239 -5.034 1.00 50.07 C ATOM 186 C LYS A 22 14.679 -1.346 -4.199 1.00 50.51 C ATOM 187 O LYS A 22 15.717 -1.898 -4.565 1.00 49.49 O ATOM 188 CB LYS A 22 14.472 1.129 -4.500 1.00 49.82 C ATOM 189 CG LYS A 22 14.166 2.292 -5.436 1.00 49.82 C ATOM 190 CD LYS A 22 14.621 3.615 -4.841 1.00 49.82 C ATOM 191 CE LYS A 22 14.303 4.779 -5.768 1.00 50.21 C ATOM 192 NZ LYS A 22 14.718 6.084 -5.186 1.00 49.70 N ATOM 0 H LYS A 22 12.103 0.450 -4.654 1.00 49.53 H new ATOM 0 HA LYS A 22 14.399 -0.343 -6.061 1.00 50.07 H new ATOM 0 HB2 LYS A 22 13.973 1.305 -3.547 1.00 49.82 H new ATOM 0 HB3 LYS A 22 15.543 1.111 -4.301 1.00 49.82 H new ATOM 0 HG2 LYS A 22 14.662 2.131 -6.393 1.00 49.82 H new ATOM 0 HG3 LYS A 22 13.095 2.329 -5.635 1.00 49.82 H new ATOM 0 HD2 LYS A 22 14.133 3.770 -3.879 1.00 49.82 H new ATOM 0 HD3 LYS A 22 15.694 3.581 -4.652 1.00 49.82 H new ATOM 0 HE2 LYS A 22 14.808 4.631 -6.723 1.00 50.21 H new ATOM 0 HE3 LYS A 22 13.233 4.797 -5.973 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 14.483 6.850 -5.849 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 14.217 6.238 -4.288 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 15.744 6.077 -5.014 1.00 49.70 H new ATOM 206 N GLU A 23 14.047 -1.667 -3.075 1.00 49.53 N ATOM 207 CA GLU A 23 14.529 -2.730 -2.202 1.00 50.07 C ATOM 208 C GLU A 23 14.481 -4.082 -2.901 1.00 50.51 C ATOM 209 O GLU A 23 15.359 -4.924 -2.707 1.00 49.49 O ATOM 210 CB GLU A 23 13.709 -2.776 -0.910 1.00 49.82 C ATOM 211 CG GLU A 23 13.987 -1.630 0.052 1.00 49.72 C ATOM 212 CD GLU A 23 13.007 -1.623 1.191 1.00 50.62 C ATOM 213 OE1 GLU A 23 12.099 -2.419 1.173 1.00 49.24 O ATOM 214 OE2 GLU A 23 13.228 -0.901 2.134 1.00 49.24 O ATOM 0 H GLU A 23 13.199 -1.205 -2.747 1.00 49.53 H new ATOM 0 HA GLU A 23 15.568 -2.512 -1.954 1.00 50.07 H new ATOM 0 HB2 GLU A 23 12.650 -2.770 -1.166 1.00 49.82 H new ATOM 0 HB3 GLU A 23 13.909 -3.719 -0.400 1.00 49.82 H new ATOM 0 HG2 GLU A 23 15.001 -1.718 0.442 1.00 49.72 H new ATOM 0 HG3 GLU A 23 13.933 -0.682 -0.483 1.00 49.72 H new ATOM 221 N LEU A 24 13.450 -4.286 -3.714 1.00 49.53 N ATOM 222 CA LEU A 24 13.327 -5.505 -4.504 1.00 50.07 C ATOM 223 C LEU A 24 14.460 -5.623 -5.515 1.00 50.51 C ATOM 224 O LEU A 24 15.029 -6.700 -5.701 1.00 49.49 O ATOM 225 CB LEU A 24 11.970 -5.540 -5.218 1.00 49.82 C ATOM 226 CG LEU A 24 10.754 -5.723 -4.299 1.00 49.91 C ATOM 227 CD1 LEU A 24 9.469 -5.533 -5.093 1.00 49.73 C ATOM 228 CD2 LEU A 24 10.799 -7.105 -3.666 1.00 49.73 C ATOM 0 H LEU A 24 12.687 -3.622 -3.843 1.00 49.53 H new ATOM 0 HA LEU A 24 13.392 -6.355 -3.825 1.00 50.07 H new ATOM 0 HB2 LEU A 24 11.847 -4.612 -5.777 1.00 49.82 H new ATOM 0 HB3 LEU A 24 11.981 -6.351 -5.946 1.00 49.82 H new ATOM 0 HG LEU A 24 10.779 -4.975 -3.507 1.00 49.91 H new ATOM 0 HD11 LEU A 24 8.611 -5.665 -4.434 1.00 49.73 H new ATOM 0 HD12 LEU A 24 9.449 -4.530 -5.519 1.00 49.73 H new ATOM 0 HD13 LEU A 24 9.425 -6.269 -5.896 1.00 49.73 H new ATOM 0 HD21 LEU A 24 9.936 -7.235 -3.014 1.00 49.73 H new ATOM 0 HD22 LEU A 24 10.780 -7.864 -4.448 1.00 49.73 H new ATOM 0 HD23 LEU A 24 11.714 -7.208 -3.082 1.00 49.73 H new ATOM 240 N LEU A 25 14.784 -4.511 -6.166 1.00 49.53 N ATOM 241 CA LEU A 25 15.893 -4.472 -7.112 1.00 50.07 C ATOM 242 C LEU A 25 17.202 -4.870 -6.444 1.00 50.51 C ATOM 243 O LEU A 25 17.983 -5.645 -6.997 1.00 49.49 O ATOM 244 CB LEU A 25 16.013 -3.074 -7.731 1.00 49.82 C ATOM 245 CG LEU A 25 14.802 -2.620 -8.556 1.00 49.91 C ATOM 246 CD1 LEU A 25 14.999 -1.184 -9.024 1.00 49.73 C ATOM 247 CD2 LEU A 25 14.615 -3.553 -9.743 1.00 49.73 C ATOM 0 H LEU A 25 14.294 -3.624 -6.056 1.00 49.53 H new ATOM 0 HA LEU A 25 15.688 -5.193 -7.903 1.00 50.07 H new ATOM 0 HB2 LEU A 25 16.179 -2.353 -6.931 1.00 49.82 H new ATOM 0 HB3 LEU A 25 16.897 -3.051 -8.369 1.00 49.82 H new ATOM 0 HG LEU A 25 13.906 -2.658 -7.937 1.00 49.91 H new ATOM 0 HD11 LEU A 25 14.134 -0.870 -9.609 1.00 49.73 H new ATOM 0 HD12 LEU A 25 15.108 -0.531 -8.158 1.00 49.73 H new ATOM 0 HD13 LEU A 25 15.896 -1.122 -9.640 1.00 49.73 H new ATOM 0 HD21 LEU A 25 13.754 -3.229 -10.328 1.00 49.73 H new ATOM 0 HD22 LEU A 25 15.508 -3.530 -10.368 1.00 49.73 H new ATOM 0 HD23 LEU A 25 14.449 -4.569 -9.385 1.00 49.73 H new ATOM 259 N LYS A 26 17.438 -4.336 -5.250 1.00 49.53 N ATOM 260 CA LYS A 26 18.653 -4.637 -4.502 1.00 50.07 C ATOM 261 C LYS A 26 18.724 -6.114 -4.136 1.00 50.51 C ATOM 262 O LYS A 26 19.767 -6.750 -4.282 1.00 49.49 O ATOM 263 CB LYS A 26 18.731 -3.778 -3.239 1.00 49.82 C ATOM 264 CG LYS A 26 18.958 -2.294 -3.501 1.00 49.82 C ATOM 265 CD LYS A 26 18.977 -1.500 -2.203 1.00 49.82 C ATOM 266 CE LYS A 26 19.141 -0.011 -2.466 1.00 50.21 C ATOM 267 NZ LYS A 26 19.147 0.780 -1.206 1.00 49.70 N ATOM 0 H LYS A 26 16.803 -3.692 -4.779 1.00 49.53 H new ATOM 0 HA LYS A 26 19.504 -4.404 -5.142 1.00 50.07 H new ATOM 0 HB2 LYS A 26 17.806 -3.898 -2.675 1.00 49.82 H new ATOM 0 HB3 LYS A 26 19.539 -4.151 -2.610 1.00 49.82 H new ATOM 0 HG2 LYS A 26 19.902 -2.156 -4.028 1.00 49.82 H new ATOM 0 HG3 LYS A 26 18.171 -1.913 -4.152 1.00 49.82 H new ATOM 0 HD2 LYS A 26 18.051 -1.674 -1.654 1.00 49.82 H new ATOM 0 HD3 LYS A 26 19.793 -1.852 -1.571 1.00 49.82 H new ATOM 0 HE2 LYS A 26 20.072 0.161 -3.007 1.00 50.21 H new ATOM 0 HE3 LYS A 26 18.331 0.335 -3.108 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 19.261 1.789 -1.430 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 18.249 0.636 -0.702 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 19.936 0.468 -0.604 1.00 49.70 H new ATOM 281 N GLU A 27 17.607 -6.653 -3.660 1.00 49.53 N ATOM 282 CA GLU A 27 17.555 -8.042 -3.219 1.00 50.07 C ATOM 283 C GLU A 27 17.797 -8.998 -4.380 1.00 50.51 C ATOM 284 O GLU A 27 18.353 -10.081 -4.201 1.00 49.49 O ATOM 285 CB GLU A 27 16.207 -8.346 -2.561 1.00 49.82 C ATOM 286 CG GLU A 27 16.027 -7.724 -1.183 1.00 49.72 C ATOM 287 CD GLU A 27 14.634 -7.946 -0.662 1.00 50.62 C ATOM 288 OE1 GLU A 27 13.835 -8.503 -1.375 1.00 49.24 O ATOM 289 OE2 GLU A 27 14.399 -7.659 0.489 1.00 49.24 O ATOM 0 H GLU A 27 16.725 -6.149 -3.570 1.00 49.53 H new ATOM 0 HA GLU A 27 18.348 -8.188 -2.486 1.00 50.07 H new ATOM 0 HB2 GLU A 27 15.409 -7.991 -3.214 1.00 49.82 H new ATOM 0 HB3 GLU A 27 16.093 -9.427 -2.476 1.00 49.82 H new ATOM 0 HG2 GLU A 27 16.750 -8.154 -0.490 1.00 49.72 H new ATOM 0 HG3 GLU A 27 16.232 -6.655 -1.234 1.00 49.72 H new ATOM 296 N LYS A 28 17.376 -8.591 -5.573 1.00 49.53 N ATOM 297 CA LYS A 28 17.521 -9.423 -6.762 1.00 50.07 C ATOM 298 C LYS A 28 18.780 -9.060 -7.537 1.00 50.51 C ATOM 299 O LYS A 28 19.078 -9.658 -8.571 1.00 49.49 O ATOM 300 CB LYS A 28 16.291 -9.288 -7.663 1.00 49.82 C ATOM 301 CG LYS A 28 14.982 -9.709 -7.007 1.00 49.82 C ATOM 302 CD LYS A 28 15.005 -11.180 -6.623 1.00 49.82 C ATOM 303 CE LYS A 28 13.693 -11.604 -5.977 1.00 50.21 C ATOM 304 NZ LYS A 28 13.753 -12.998 -5.459 1.00 49.70 N ATOM 0 H LYS A 28 16.931 -7.689 -5.742 1.00 49.53 H new ATOM 0 HA LYS A 28 17.609 -10.459 -6.436 1.00 50.07 H new ATOM 0 HB2 LYS A 28 16.204 -8.251 -7.986 1.00 49.82 H new ATOM 0 HB3 LYS A 28 16.444 -9.889 -8.559 1.00 49.82 H new ATOM 0 HG2 LYS A 28 14.806 -9.102 -6.119 1.00 49.82 H new ATOM 0 HG3 LYS A 28 14.154 -9.522 -7.690 1.00 49.82 H new ATOM 0 HD2 LYS A 28 15.189 -11.787 -7.510 1.00 49.82 H new ATOM 0 HD3 LYS A 28 15.829 -11.365 -5.934 1.00 49.82 H new ATOM 0 HE2 LYS A 28 13.454 -10.923 -5.160 1.00 50.21 H new ATOM 0 HE3 LYS A 28 12.887 -11.522 -6.706 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 12.840 -13.247 -5.027 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 13.955 -13.651 -6.243 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 14.505 -13.071 -4.745 1.00 49.70 H new ATOM 318 N ARG A 29 19.517 -8.076 -7.033 1.00 49.53 N ATOM 319 CA ARG A 29 20.749 -7.635 -7.676 1.00 50.07 C ATOM 320 C ARG A 29 20.498 -7.216 -9.119 1.00 50.51 C ATOM 321 O ARG A 29 21.205 -7.644 -10.031 1.00 49.49 O ATOM 322 CB ARG A 29 21.851 -8.680 -7.583 1.00 49.82 C ATOM 323 CG ARG A 29 22.309 -9.004 -6.170 1.00 49.82 C ATOM 324 CD ARG A 29 23.500 -9.889 -6.099 1.00 50.20 C ATOM 325 NE ARG A 29 23.796 -10.396 -4.768 1.00 49.30 N ATOM 326 CZ ARG A 29 24.856 -11.170 -4.463 1.00 50.64 C ATOM 327 NH1 ARG A 29 25.700 -11.559 -5.392 1.00 49.20 N ATOM 328 NH2 ARG A 29 25.010 -11.548 -3.207 1.00 49.20 N ATOM 0 H ARG A 29 19.282 -7.568 -6.180 1.00 49.53 H new ATOM 0 HA ARG A 29 21.099 -6.759 -7.130 1.00 50.07 H new ATOM 0 HB2 ARG A 29 21.502 -9.598 -8.055 1.00 49.82 H new ATOM 0 HB3 ARG A 29 22.710 -8.333 -8.157 1.00 49.82 H new ATOM 0 HG2 ARG A 29 22.532 -8.072 -5.651 1.00 49.82 H new ATOM 0 HG3 ARG A 29 21.487 -9.478 -5.634 1.00 49.82 H new ATOM 0 HD2 ARG A 29 23.350 -10.734 -6.771 1.00 50.20 H new ATOM 0 HD3 ARG A 29 24.367 -9.340 -6.466 1.00 50.20 H new ATOM 0 HE ARG A 29 23.157 -10.148 -4.013 1.00 49.30 H new ATOM 0 HH11 ARG A 29 25.558 -11.275 -6.361 1.00 49.20 H new ATOM 0 HH12 ARG A 29 26.497 -12.145 -5.144 1.00 49.20 H new ATOM 0 HH21 ARG A 29 24.337 -11.254 -2.500 1.00 49.20 H new ATOM 0 HH22 ARG A 29 25.802 -12.134 -2.944 1.00 49.20 H new ATOM 342 N VAL A 30 19.489 -6.375 -9.318 1.00 49.53 N ATOM 343 CA VAL A 30 19.125 -5.919 -10.654 1.00 50.07 C ATOM 344 C VAL A 30 20.060 -4.817 -11.134 1.00 50.51 C ATOM 345 O VAL A 30 20.207 -3.786 -10.480 1.00 49.49 O ATOM 346 CB VAL A 30 17.674 -5.403 -10.698 1.00 49.91 C ATOM 347 CG1 VAL A 30 17.340 -4.874 -12.086 1.00 49.73 C ATOM 348 CG2 VAL A 30 16.703 -6.505 -10.302 1.00 49.73 C ATOM 0 H VAL A 30 18.908 -5.995 -8.570 1.00 49.53 H new ATOM 0 HA VAL A 30 19.215 -6.781 -11.316 1.00 50.07 H new ATOM 0 HB VAL A 30 17.577 -4.586 -9.983 1.00 49.91 H new ATOM 0 HG11 VAL A 30 16.311 -4.513 -12.100 1.00 49.73 H new ATOM 0 HG12 VAL A 30 18.015 -4.055 -12.336 1.00 49.73 H new ATOM 0 HG13 VAL A 30 17.454 -5.674 -12.817 1.00 49.73 H new ATOM 0 HG21 VAL A 30 15.683 -6.122 -10.339 1.00 49.73 H new ATOM 0 HG22 VAL A 30 16.801 -7.342 -10.993 1.00 49.73 H new ATOM 0 HG23 VAL A 30 16.928 -6.842 -9.290 1.00 49.73 H new ATOM 358 N PRO A 31 20.692 -5.044 -12.281 1.00 49.71 N ATOM 359 CA PRO A 31 21.635 -4.082 -12.838 1.00 50.02 C ATOM 360 C PRO A 31 20.995 -2.709 -12.995 1.00 50.51 C ATOM 361 O PRO A 31 19.831 -2.596 -13.381 1.00 49.49 O ATOM 362 CB PRO A 31 22.037 -4.690 -14.193 1.00 49.82 C ATOM 363 CG PRO A 31 21.816 -6.169 -14.034 1.00 49.82 C ATOM 364 CD PRO A 31 20.414 -6.149 -13.207 1.00 50.00 C ATOM 0 HA PRO A 31 22.498 -3.917 -12.193 1.00 50.02 H new ATOM 0 HB2 PRO A 31 21.431 -4.285 -15.003 1.00 49.82 H new ATOM 0 HB3 PRO A 31 23.077 -4.469 -14.432 1.00 49.82 H new ATOM 0 HG2 PRO A 31 21.730 -6.684 -14.991 1.00 49.82 H new ATOM 0 HG3 PRO A 31 22.620 -6.655 -13.482 1.00 49.82 H new ATOM 0 HD2 PRO A 31 19.554 -5.953 -13.847 1.00 50.00 H new ATOM 0 HD3 PRO A 31 20.219 -7.089 -12.691 1.00 50.00 H new ATOM 372 N SER A 32 21.759 -1.666 -12.691 1.00 49.53 N ATOM 373 CA SER A 32 21.269 -0.297 -12.800 1.00 50.07 C ATOM 374 C SER A 32 21.014 0.083 -14.253 1.00 50.51 C ATOM 375 O SER A 32 20.309 1.052 -14.537 1.00 49.49 O ATOM 376 CB SER A 32 22.257 0.663 -12.168 1.00 50.05 C ATOM 377 OG SER A 32 23.468 0.712 -12.872 1.00 49.34 O ATOM 0 H SER A 32 22.723 -1.743 -12.366 1.00 49.53 H new ATOM 0 HA SER A 32 20.321 -0.232 -12.266 1.00 50.07 H new ATOM 0 HB2 SER A 32 21.819 1.661 -12.131 1.00 50.05 H new ATOM 0 HB3 SER A 32 22.449 0.360 -11.139 1.00 50.05 H new ATOM 0 HG SER A 32 24.076 1.343 -12.433 1.00 49.34 H new ATOM 383 N ASN A 33 21.592 -0.686 -15.170 1.00 49.53 N ATOM 384 CA ASN A 33 21.432 -0.428 -16.596 1.00 50.07 C ATOM 385 C ASN A 33 20.300 -1.262 -17.183 1.00 50.51 C ATOM 386 O ASN A 33 20.022 -1.194 -18.380 1.00 49.49 O ATOM 387 CB ASN A 33 22.721 -0.685 -17.355 1.00 49.82 C ATOM 388 CG ASN A 33 23.806 0.314 -17.061 1.00 50.55 C ATOM 389 OD1 ASN A 33 23.536 1.474 -16.733 1.00 49.45 O ATOM 390 ND2 ASN A 33 25.029 -0.108 -17.257 1.00 49.38 N ATOM 0 H ASN A 33 22.176 -1.493 -14.951 1.00 49.53 H new ATOM 0 HA ASN A 33 21.177 0.626 -16.705 1.00 50.07 H new ATOM 0 HB2 ASN A 33 23.083 -1.684 -17.111 1.00 49.82 H new ATOM 0 HB3 ASN A 33 22.511 -0.675 -18.424 1.00 49.82 H new ATOM 0 HD21 ASN A 33 25.814 0.532 -17.140 1.00 49.38 H new ATOM 0 HD22 ASN A 33 25.197 -1.077 -17.527 1.00 49.38 H new ATOM 397 N ALA A 34 19.650 -2.050 -16.333 1.00 49.53 N ATOM 398 CA ALA A 34 18.535 -2.886 -16.762 1.00 50.07 C ATOM 399 C ALA A 34 17.278 -2.056 -16.987 1.00 50.51 C ATOM 400 O ALA A 34 17.034 -1.076 -16.280 1.00 49.49 O ATOM 401 CB ALA A 34 18.274 -3.984 -15.741 1.00 49.73 C ATOM 0 H ALA A 34 19.877 -2.127 -15.342 1.00 49.53 H new ATOM 0 HA ALA A 34 18.805 -3.347 -17.712 1.00 50.07 H new ATOM 0 HB1 ALA A 34 17.439 -4.600 -16.075 1.00 49.73 H new ATOM 0 HB2 ALA A 34 19.164 -4.604 -15.638 1.00 49.73 H new ATOM 0 HB3 ALA A 34 18.031 -3.535 -14.778 1.00 49.73 H new ATOM 407 N SER A 35 16.482 -2.452 -17.973 1.00 49.53 N ATOM 408 CA SER A 35 15.233 -1.763 -18.274 1.00 50.07 C ATOM 409 C SER A 35 14.160 -2.094 -17.243 1.00 50.51 C ATOM 410 O SER A 35 14.351 -2.961 -16.391 1.00 49.49 O ATOM 411 CB SER A 35 14.758 -2.126 -19.667 1.00 50.05 C ATOM 412 OG SER A 35 14.322 -3.456 -19.745 1.00 49.34 O ATOM 0 H SER A 35 16.680 -3.248 -18.579 1.00 49.53 H new ATOM 0 HA SER A 35 15.418 -0.690 -18.232 1.00 50.07 H new ATOM 0 HB2 SER A 35 13.945 -1.461 -19.957 1.00 50.05 H new ATOM 0 HB3 SER A 35 15.568 -1.968 -20.379 1.00 50.05 H new ATOM 0 HG SER A 35 13.342 -3.481 -19.730 1.00 49.34 H new ATOM 418 N TRP A 36 13.031 -1.399 -17.328 1.00 49.53 N ATOM 419 CA TRP A 36 11.896 -1.672 -16.455 1.00 50.07 C ATOM 420 C TRP A 36 11.404 -3.104 -16.620 1.00 50.51 C ATOM 421 O TRP A 36 11.087 -3.780 -15.641 1.00 49.49 O ATOM 422 CB TRP A 36 10.757 -0.691 -16.737 1.00 49.82 C ATOM 423 CG TRP A 36 9.538 -0.932 -15.900 1.00 49.97 C ATOM 424 CD1 TRP A 36 9.310 -0.466 -14.639 1.00 50.03 C ATOM 425 CD2 TRP A 36 8.380 -1.694 -16.262 1.00 49.98 C ATOM 426 NE1 TRP A 36 8.084 -0.892 -14.192 1.00 49.39 N ATOM 427 CE2 TRP A 36 7.492 -1.647 -15.173 1.00 50.13 C ATOM 428 CE3 TRP A 36 8.010 -2.412 -17.406 1.00 49.88 C ATOM 429 CZ2 TRP A 36 6.263 -2.288 -15.188 1.00 49.88 C ATOM 430 CZ3 TRP A 36 6.776 -3.054 -17.422 1.00 49.88 C ATOM 431 CH2 TRP A 36 5.928 -2.992 -16.345 1.00 49.88 C ATOM 0 H TRP A 36 12.878 -0.641 -17.994 1.00 49.53 H new ATOM 0 HA TRP A 36 12.230 -1.543 -15.425 1.00 50.07 H new ATOM 0 HB2 TRP A 36 11.112 0.325 -16.563 1.00 49.82 H new ATOM 0 HB3 TRP A 36 10.484 -0.757 -17.790 1.00 49.82 H new ATOM 0 HD1 TRP A 36 9.995 0.149 -14.074 1.00 50.03 H new ATOM 0 HE1 TRP A 36 7.679 -0.682 -13.280 1.00 49.39 H new ATOM 0 HE3 TRP A 36 8.670 -2.466 -18.259 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 5.594 -2.244 -14.341 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 6.480 -3.612 -18.298 1.00 49.88 H new ATOM 0 HH2 TRP A 36 4.977 -3.501 -16.394 1.00 49.88 H new ATOM 442 N GLU A 37 11.342 -3.563 -17.867 1.00 49.53 N ATOM 443 CA GLU A 37 10.905 -4.921 -18.162 1.00 50.07 C ATOM 444 C GLU A 37 11.903 -5.948 -17.640 1.00 50.51 C ATOM 445 O GLU A 37 11.523 -6.939 -17.018 1.00 49.49 O ATOM 446 CB GLU A 37 10.702 -5.104 -19.668 1.00 49.82 C ATOM 447 CG GLU A 37 9.503 -4.357 -20.235 1.00 49.72 C ATOM 448 CD GLU A 37 9.447 -4.473 -21.733 1.00 50.62 C ATOM 449 OE1 GLU A 37 10.350 -5.040 -22.301 1.00 49.24 O ATOM 450 OE2 GLU A 37 8.450 -4.095 -22.302 1.00 49.24 O ATOM 0 H GLU A 37 11.590 -3.012 -18.689 1.00 49.53 H new ATOM 0 HA GLU A 37 9.954 -5.082 -17.654 1.00 50.07 H new ATOM 0 HB2 GLU A 37 11.601 -4.771 -20.187 1.00 49.82 H new ATOM 0 HB3 GLU A 37 10.587 -6.167 -19.880 1.00 49.82 H new ATOM 0 HG2 GLU A 37 8.585 -4.756 -19.802 1.00 49.72 H new ATOM 0 HG3 GLU A 37 9.559 -3.306 -19.951 1.00 49.72 H new ATOM 457 N GLN A 38 13.184 -5.704 -17.898 1.00 49.53 N ATOM 458 CA GLN A 38 14.243 -6.588 -17.428 1.00 50.07 C ATOM 459 C GLN A 38 14.242 -6.686 -15.907 1.00 50.51 C ATOM 460 O GLN A 38 14.425 -7.766 -15.345 1.00 49.49 O ATOM 461 CB GLN A 38 15.609 -6.095 -17.913 1.00 49.82 C ATOM 462 CG GLN A 38 16.768 -7.000 -17.533 1.00 49.82 C ATOM 463 CD GLN A 38 16.662 -8.374 -18.166 1.00 50.55 C ATOM 464 OE1 GLN A 38 16.383 -8.502 -19.362 1.00 49.45 O ATOM 465 NE2 GLN A 38 16.879 -9.412 -17.366 1.00 49.38 N ATOM 0 H GLN A 38 13.514 -4.899 -18.431 1.00 49.53 H new ATOM 0 HA GLN A 38 14.054 -7.579 -17.839 1.00 50.07 H new ATOM 0 HB2 GLN A 38 15.582 -5.994 -18.998 1.00 49.82 H new ATOM 0 HB3 GLN A 38 15.790 -5.101 -17.505 1.00 49.82 H new ATOM 0 HG2 GLN A 38 17.705 -6.534 -17.839 1.00 49.82 H new ATOM 0 HG3 GLN A 38 16.803 -7.105 -16.449 1.00 49.82 H new ATOM 0 HE21 GLN A 38 17.107 -9.260 -16.384 1.00 49.38 H new ATOM 0 HE22 GLN A 38 16.818 -10.361 -17.734 1.00 49.38 H new ATOM 474 N ALA A 39 14.035 -5.552 -15.246 1.00 49.53 N ATOM 475 CA ALA A 39 13.958 -5.517 -13.790 1.00 50.07 C ATOM 476 C ALA A 39 12.746 -6.288 -13.284 1.00 50.51 C ATOM 477 O ALA A 39 12.857 -7.109 -12.374 1.00 49.49 O ATOM 478 CB ALA A 39 13.920 -4.078 -13.296 1.00 49.73 C ATOM 0 H ALA A 39 13.917 -4.644 -15.696 1.00 49.53 H new ATOM 0 HA ALA A 39 14.851 -6.000 -13.393 1.00 50.07 H new ATOM 0 HB1 ALA A 39 13.863 -4.068 -12.208 1.00 49.73 H new ATOM 0 HB2 ALA A 39 14.824 -3.559 -13.616 1.00 49.73 H new ATOM 0 HB3 ALA A 39 13.047 -3.574 -13.710 1.00 49.73 H new ATOM 484 N MET A 40 11.589 -6.018 -13.880 1.00 49.53 N ATOM 485 CA MET A 40 10.354 -6.685 -13.489 1.00 50.07 C ATOM 486 C MET A 40 10.502 -8.200 -13.545 1.00 50.51 C ATOM 487 O MET A 40 10.039 -8.913 -12.654 1.00 49.49 O ATOM 488 CB MET A 40 9.204 -6.234 -14.387 1.00 49.82 C ATOM 489 CG MET A 40 7.877 -6.926 -14.106 1.00 49.86 C ATOM 490 SD MET A 40 6.556 -6.366 -15.200 1.00 49.91 S ATOM 491 CE MET A 40 7.101 -7.043 -16.765 1.00 49.78 C ATOM 0 H MET A 40 11.482 -5.342 -14.636 1.00 49.53 H new ATOM 0 HA MET A 40 10.133 -6.406 -12.459 1.00 50.07 H new ATOM 0 HB2 MET A 40 9.070 -5.158 -14.272 1.00 49.82 H new ATOM 0 HB3 MET A 40 9.480 -6.412 -15.426 1.00 49.82 H new ATOM 0 HG2 MET A 40 8.003 -8.003 -14.216 1.00 49.86 H new ATOM 0 HG3 MET A 40 7.588 -6.743 -13.071 1.00 49.86 H new ATOM 0 HE1 MET A 40 6.268 -7.050 -17.468 1.00 49.78 H new ATOM 0 HE2 MET A 40 7.908 -6.430 -17.165 1.00 49.78 H new ATOM 0 HE3 MET A 40 7.459 -8.062 -16.616 1.00 49.78 H new ATOM 501 N LYS A 41 11.153 -8.687 -14.596 1.00 49.53 N ATOM 502 CA LYS A 41 11.311 -10.122 -14.802 1.00 50.07 C ATOM 503 C LYS A 41 12.193 -10.739 -13.725 1.00 50.51 C ATOM 504 O LYS A 41 12.171 -11.950 -13.509 1.00 49.49 O ATOM 505 CB LYS A 41 11.898 -10.401 -16.186 1.00 49.82 C ATOM 506 CG LYS A 41 10.942 -10.136 -17.342 1.00 49.82 C ATOM 507 CD LYS A 41 11.620 -10.361 -18.685 1.00 49.82 C ATOM 508 CE LYS A 41 10.657 -10.121 -19.838 1.00 50.21 C ATOM 509 NZ LYS A 41 11.301 -10.360 -21.159 1.00 49.70 N ATOM 0 H LYS A 41 11.580 -8.108 -15.319 1.00 49.53 H new ATOM 0 HA LYS A 41 10.324 -10.580 -14.737 1.00 50.07 H new ATOM 0 HB2 LYS A 41 12.789 -9.787 -16.320 1.00 49.82 H new ATOM 0 HB3 LYS A 41 12.219 -11.442 -16.228 1.00 49.82 H new ATOM 0 HG2 LYS A 41 10.075 -10.791 -17.256 1.00 49.82 H new ATOM 0 HG3 LYS A 41 10.575 -9.111 -17.285 1.00 49.82 H new ATOM 0 HD2 LYS A 41 12.476 -9.693 -18.779 1.00 49.82 H new ATOM 0 HD3 LYS A 41 12.003 -11.380 -18.735 1.00 49.82 H new ATOM 0 HE2 LYS A 41 9.793 -10.777 -19.732 1.00 50.21 H new ATOM 0 HE3 LYS A 41 10.287 -9.097 -19.795 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 10.612 -10.186 -21.918 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 12.110 -9.717 -21.272 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 11.631 -11.345 -21.211 1.00 49.70 H new ATOM 523 N MET A 42 12.971 -9.898 -13.049 1.00 49.53 N ATOM 524 CA MET A 42 13.897 -10.366 -12.027 1.00 50.07 C ATOM 525 C MET A 42 13.262 -10.314 -10.643 1.00 50.51 C ATOM 526 O MET A 42 13.568 -11.136 -9.778 1.00 49.49 O ATOM 527 CB MET A 42 15.177 -9.532 -12.053 1.00 49.82 C ATOM 528 CG MET A 42 16.050 -9.757 -13.278 1.00 49.86 C ATOM 529 SD MET A 42 17.478 -8.655 -13.327 1.00 49.91 S ATOM 530 CE MET A 42 18.502 -9.370 -12.045 1.00 49.78 C ATOM 0 H MET A 42 12.977 -8.888 -13.192 1.00 49.53 H new ATOM 0 HA MET A 42 14.145 -11.405 -12.246 1.00 50.07 H new ATOM 0 HB2 MET A 42 14.909 -8.477 -12.002 1.00 49.82 H new ATOM 0 HB3 MET A 42 15.760 -9.757 -11.160 1.00 49.82 H new ATOM 0 HG2 MET A 42 16.394 -10.791 -13.289 1.00 49.86 H new ATOM 0 HG3 MET A 42 15.452 -9.610 -14.177 1.00 49.86 H new ATOM 0 HE1 MET A 42 19.553 -9.245 -12.307 1.00 49.78 H new ATOM 0 HE2 MET A 42 18.302 -8.869 -11.098 1.00 49.78 H new ATOM 0 HE3 MET A 42 18.276 -10.432 -11.949 1.00 49.78 H new ATOM 540 N ILE A 43 12.378 -9.344 -10.439 1.00 49.53 N ATOM 541 CA ILE A 43 11.765 -9.127 -9.134 1.00 50.07 C ATOM 542 C ILE A 43 10.376 -9.750 -9.068 1.00 50.51 C ATOM 543 O ILE A 43 9.774 -9.833 -7.998 1.00 49.49 O ATOM 544 CB ILE A 43 11.661 -7.628 -8.800 1.00 49.91 C ATOM 545 CG1 ILE A 43 10.733 -6.922 -9.792 1.00 49.82 C ATOM 546 CG2 ILE A 43 13.040 -6.985 -8.807 1.00 49.73 C ATOM 547 CD1 ILE A 43 10.485 -5.467 -9.467 1.00 49.73 C ATOM 0 H ILE A 43 12.069 -8.694 -11.162 1.00 49.53 H new ATOM 0 HA ILE A 43 12.411 -9.608 -8.400 1.00 50.07 H new ATOM 0 HB ILE A 43 11.238 -7.524 -7.801 1.00 49.91 H new ATOM 0 HG12 ILE A 43 11.163 -6.993 -10.791 1.00 49.82 H new ATOM 0 HG13 ILE A 43 9.778 -7.447 -9.818 1.00 49.82 H new ATOM 0 HG21 ILE A 43 12.949 -5.925 -8.569 1.00 49.73 H new ATOM 0 HG22 ILE A 43 13.672 -7.471 -8.063 1.00 49.73 H new ATOM 0 HG23 ILE A 43 13.489 -7.098 -9.794 1.00 49.73 H new ATOM 0 HD11 ILE A 43 9.819 -5.036 -10.214 1.00 49.73 H new ATOM 0 HD12 ILE A 43 10.025 -5.387 -8.482 1.00 49.73 H new ATOM 0 HD13 ILE A 43 11.432 -4.927 -9.470 1.00 49.73 H new ATOM 559 N ILE A 44 9.873 -10.185 -10.218 1.00 49.53 N ATOM 560 CA ILE A 44 8.584 -10.863 -10.284 1.00 50.07 C ATOM 561 C ILE A 44 8.621 -12.192 -9.541 1.00 50.51 C ATOM 562 O ILE A 44 7.581 -12.737 -9.172 1.00 49.49 O ATOM 563 CB ILE A 44 8.148 -11.109 -11.739 1.00 49.91 C ATOM 564 CG1 ILE A 44 6.655 -11.441 -11.801 1.00 49.82 C ATOM 565 CG2 ILE A 44 8.971 -12.229 -12.357 1.00 49.73 C ATOM 566 CD1 ILE A 44 6.071 -11.378 -13.193 1.00 49.73 C ATOM 0 H ILE A 44 10.340 -10.080 -11.119 1.00 49.53 H new ATOM 0 HA ILE A 44 7.859 -10.205 -9.805 1.00 50.07 H new ATOM 0 HB ILE A 44 8.321 -10.198 -12.312 1.00 49.91 H new ATOM 0 HG12 ILE A 44 6.498 -12.441 -11.397 1.00 49.82 H new ATOM 0 HG13 ILE A 44 6.112 -10.748 -11.158 1.00 49.82 H new ATOM 0 HG21 ILE A 44 8.650 -12.391 -13.386 1.00 49.73 H new ATOM 0 HG22 ILE A 44 10.026 -11.955 -12.344 1.00 49.73 H new ATOM 0 HG23 ILE A 44 8.827 -13.145 -11.784 1.00 49.73 H new ATOM 0 HD11 ILE A 44 5.010 -11.626 -13.154 1.00 49.73 H new ATOM 0 HD12 ILE A 44 6.194 -10.372 -13.594 1.00 49.73 H new ATOM 0 HD13 ILE A 44 6.587 -12.091 -13.836 1.00 49.73 H new ATOM 578 N ASN A 45 9.825 -12.709 -9.325 1.00 49.53 N ATOM 579 CA ASN A 45 10.003 -13.960 -8.596 1.00 50.07 C ATOM 580 C ASN A 45 9.666 -13.790 -7.120 1.00 50.51 C ATOM 581 O ASN A 45 9.445 -14.769 -6.408 1.00 49.49 O ATOM 582 CB ASN A 45 11.414 -14.498 -8.754 1.00 49.82 C ATOM 583 CG ASN A 45 11.694 -15.071 -10.116 1.00 50.55 C ATOM 584 OD1 ASN A 45 10.776 -15.437 -10.858 1.00 49.45 O ATOM 585 ND2 ASN A 45 12.958 -15.226 -10.413 1.00 49.38 N ATOM 0 H ASN A 45 10.694 -12.281 -9.645 1.00 49.53 H new ATOM 0 HA ASN A 45 9.312 -14.685 -9.026 1.00 50.07 H new ATOM 0 HB2 ASN A 45 12.124 -13.695 -8.554 1.00 49.82 H new ATOM 0 HB3 ASN A 45 11.585 -15.269 -8.003 1.00 49.82 H new ATOM 0 HD21 ASN A 45 13.225 -15.667 -11.293 1.00 49.38 H new ATOM 0 HD22 ASN A 45 13.677 -14.906 -9.765 1.00 49.38 H new ATOM 592 N ASP A 46 9.629 -12.541 -6.668 1.00 49.53 N ATOM 593 CA ASP A 46 9.281 -12.238 -5.285 1.00 50.07 C ATOM 594 C ASP A 46 7.776 -12.063 -5.121 1.00 50.51 C ATOM 595 O ASP A 46 7.187 -11.129 -5.664 1.00 49.49 O ATOM 596 CB ASP A 46 10.011 -10.979 -4.810 1.00 49.72 C ATOM 597 CG ASP A 46 9.953 -10.747 -3.307 1.00 50.62 C ATOM 598 OD1 ASP A 46 8.908 -10.946 -2.734 1.00 49.24 O ATOM 599 OD2 ASP A 46 10.986 -10.527 -2.720 1.00 49.24 O ATOM 0 H ASP A 46 9.836 -11.722 -7.240 1.00 49.53 H new ATOM 0 HA ASP A 46 9.596 -13.082 -4.671 1.00 50.07 H new ATOM 0 HB2 ASP A 46 11.055 -11.043 -5.115 1.00 49.72 H new ATOM 0 HB3 ASP A 46 9.583 -10.113 -5.316 1.00 49.72 H new ATOM 604 N PRO A 47 7.159 -12.969 -4.369 1.00 49.71 N ATOM 605 CA PRO A 47 5.709 -12.978 -4.216 1.00 50.02 C ATOM 606 C PRO A 47 5.195 -11.623 -3.748 1.00 50.51 C ATOM 607 O PRO A 47 4.063 -11.242 -4.044 1.00 49.49 O ATOM 608 CB PRO A 47 5.446 -14.085 -3.181 1.00 49.82 C ATOM 609 CG PRO A 47 6.606 -15.033 -3.325 1.00 49.82 C ATOM 610 CD PRO A 47 7.819 -13.915 -3.459 1.00 50.00 C ATOM 0 HA PRO A 47 5.188 -13.167 -5.155 1.00 50.02 H new ATOM 0 HB2 PRO A 47 5.392 -13.677 -2.172 1.00 49.82 H new ATOM 0 HB3 PRO A 47 4.498 -14.588 -3.373 1.00 49.82 H new ATOM 0 HG2 PRO A 47 6.727 -15.688 -2.462 1.00 49.82 H new ATOM 0 HG3 PRO A 47 6.522 -15.674 -4.202 1.00 49.82 H new ATOM 0 HD2 PRO A 47 8.084 -13.464 -2.503 1.00 50.00 H new ATOM 0 HD3 PRO A 47 8.734 -14.334 -3.878 1.00 50.00 H new ATOM 618 N ARG A 48 6.035 -10.898 -3.018 1.00 49.53 N ATOM 619 CA ARG A 48 5.649 -9.606 -2.463 1.00 50.07 C ATOM 620 C ARG A 48 5.396 -8.586 -3.565 1.00 50.51 C ATOM 621 O ARG A 48 4.508 -7.741 -3.451 1.00 49.49 O ATOM 622 CB ARG A 48 6.661 -9.091 -1.449 1.00 49.82 C ATOM 623 CG ARG A 48 6.714 -9.872 -0.146 1.00 49.82 C ATOM 624 CD ARG A 48 7.748 -9.397 0.810 1.00 50.20 C ATOM 625 NE ARG A 48 7.800 -10.141 2.059 1.00 49.30 N ATOM 626 CZ ARG A 48 8.704 -9.933 3.036 1.00 50.64 C ATOM 627 NH1 ARG A 48 9.653 -9.034 2.900 1.00 49.20 N ATOM 628 NH2 ARG A 48 8.625 -10.674 4.127 1.00 49.20 N ATOM 0 H ARG A 48 6.989 -11.183 -2.797 1.00 49.53 H new ATOM 0 HA ARG A 48 4.713 -9.756 -1.925 1.00 50.07 H new ATOM 0 HB2 ARG A 48 7.651 -9.106 -1.905 1.00 49.82 H new ATOM 0 HB3 ARG A 48 6.430 -8.050 -1.223 1.00 49.82 H new ATOM 0 HG2 ARG A 48 5.738 -9.818 0.336 1.00 49.82 H new ATOM 0 HG3 ARG A 48 6.900 -10.922 -0.373 1.00 49.82 H new ATOM 0 HD2 ARG A 48 8.724 -9.452 0.328 1.00 50.20 H new ATOM 0 HD3 ARG A 48 7.562 -8.347 1.035 1.00 50.20 H new ATOM 0 HE ARG A 48 7.103 -10.871 2.205 1.00 49.30 H new ATOM 0 HH11 ARG A 48 9.713 -8.481 2.045 1.00 49.20 H new ATOM 0 HH12 ARG A 48 10.329 -8.889 3.650 1.00 49.20 H new ATOM 0 HH21 ARG A 48 7.894 -11.380 4.212 1.00 49.20 H new ATOM 0 HH22 ARG A 48 9.295 -10.540 4.884 1.00 49.20 H new ATOM 642 N TYR A 49 6.182 -8.670 -4.634 1.00 49.53 N ATOM 643 CA TYR A 49 6.038 -7.759 -5.764 1.00 50.07 C ATOM 644 C TYR A 49 4.651 -7.864 -6.383 1.00 50.51 C ATOM 645 O TYR A 49 3.958 -6.860 -6.551 1.00 49.49 O ATOM 646 CB TYR A 49 7.108 -8.045 -6.820 1.00 49.82 C ATOM 647 CG TYR A 49 6.947 -7.238 -8.089 1.00 50.00 C ATOM 648 CD1 TYR A 49 7.226 -5.880 -8.112 1.00 49.88 C ATOM 649 CD2 TYR A 49 6.517 -7.840 -9.264 1.00 49.88 C ATOM 650 CE1 TYR A 49 7.080 -5.139 -9.268 1.00 49.88 C ATOM 651 CE2 TYR A 49 6.367 -7.108 -10.427 1.00 49.88 C ATOM 652 CZ TYR A 49 6.651 -5.757 -10.425 1.00 50.11 C ATOM 653 OH TYR A 49 6.504 -5.025 -11.580 1.00 49.46 O ATOM 0 H TYR A 49 6.925 -9.360 -4.741 1.00 49.53 H new ATOM 0 HA TYR A 49 6.169 -6.743 -5.392 1.00 50.07 H new ATOM 0 HB2 TYR A 49 8.090 -7.841 -6.393 1.00 49.82 H new ATOM 0 HB3 TYR A 49 7.084 -9.106 -7.070 1.00 49.82 H new ATOM 0 HD1 TYR A 49 7.564 -5.393 -7.209 1.00 49.88 H new ATOM 0 HD2 TYR A 49 6.296 -8.897 -9.269 1.00 49.88 H new ATOM 0 HE1 TYR A 49 7.300 -4.082 -9.267 1.00 49.88 H new ATOM 0 HE2 TYR A 49 6.029 -7.590 -11.332 1.00 49.88 H new ATOM 0 HH TYR A 49 7.144 -4.283 -11.581 1.00 49.46 H new