USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 250 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 1 HIS : no HD1:sc= -0.353 X(o=-0.35,f=-0.76) USER MOD Single : A 1 HIS N :NH3+ 145:sc= 0.034 (180deg=-0.548) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HE2:sc= -1.4 X(o=-1.4,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00255 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0303 K(o=-0.03,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -16.380 -7.286 12.654 1.00 0.00 N ATOM 2 CA HIS A 1 -15.520 -7.268 11.427 1.00 0.00 C ATOM 3 C HIS A 1 -14.753 -5.940 11.325 1.00 0.00 C ATOM 4 O HIS A 1 -15.179 -4.928 11.853 1.00 0.00 O ATOM 5 CB HIS A 1 -16.482 -7.438 10.238 1.00 0.00 C ATOM 6 CG HIS A 1 -17.522 -6.344 10.239 1.00 0.00 C ATOM 7 ND1 HIS A 1 -17.287 -5.098 9.679 1.00 0.00 N ATOM 8 CD2 HIS A 1 -18.804 -6.300 10.727 1.00 0.00 C ATOM 9 CE1 HIS A 1 -18.402 -4.364 9.843 1.00 0.00 C ATOM 10 NE2 HIS A 1 -19.358 -5.048 10.475 1.00 0.00 N ATOM 0 H1 HIS A 1 -17.259 -7.805 12.454 1.00 0.00 H new ATOM 0 H2 HIS A 1 -15.869 -7.755 13.429 1.00 0.00 H new ATOM 0 H3 HIS A 1 -16.610 -6.310 12.931 1.00 0.00 H new ATOM 0 HA HIS A 1 -14.772 -8.060 11.449 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -15.922 -7.415 9.303 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -16.969 -8.411 10.293 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -19.307 -7.113 11.230 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -18.511 -3.344 9.504 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -20.293 -4.723 10.721 1.00 0.00 H new ATOM 17 N SER A 2 -13.626 -5.940 10.652 1.00 0.00 N ATOM 18 CA SER A 2 -12.828 -4.680 10.516 1.00 0.00 C ATOM 19 C SER A 2 -11.949 -4.735 9.256 1.00 0.00 C ATOM 20 O SER A 2 -10.746 -4.558 9.318 1.00 0.00 O ATOM 21 CB SER A 2 -11.966 -4.616 11.781 1.00 0.00 C ATOM 22 OG SER A 2 -11.710 -3.255 12.107 1.00 0.00 O ATOM 0 H SER A 2 -13.225 -6.757 10.192 1.00 0.00 H new ATOM 0 HA SER A 2 -13.462 -3.799 10.414 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.476 -5.110 12.608 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.027 -5.147 11.623 1.00 0.00 H new ATOM 0 HG SER A 2 -11.160 -3.210 12.917 1.00 0.00 H new ATOM 28 N VAL A 3 -12.552 -4.977 8.112 1.00 0.00 N ATOM 29 CA VAL A 3 -11.782 -5.044 6.823 1.00 0.00 C ATOM 30 C VAL A 3 -10.672 -6.116 6.889 1.00 0.00 C ATOM 31 O VAL A 3 -9.706 -6.060 6.152 1.00 0.00 O ATOM 32 CB VAL A 3 -11.178 -3.641 6.628 1.00 0.00 C ATOM 33 CG1 VAL A 3 -10.588 -3.521 5.219 1.00 0.00 C ATOM 34 CG2 VAL A 3 -12.268 -2.577 6.802 1.00 0.00 C ATOM 0 H VAL A 3 -13.555 -5.133 8.016 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.426 -5.326 5.990 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.394 -3.489 7.370 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.162 -2.526 5.086 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.808 -4.271 5.086 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.374 -3.680 4.481 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.835 -1.586 6.663 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.053 -2.737 6.063 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -12.692 -2.650 7.804 1.00 0.00 H new ATOM 44 N SER A 4 -10.806 -7.097 7.751 1.00 0.00 N ATOM 45 CA SER A 4 -9.756 -8.163 7.835 1.00 0.00 C ATOM 46 C SER A 4 -10.104 -9.318 6.893 1.00 0.00 C ATOM 47 O SER A 4 -9.242 -9.902 6.262 1.00 0.00 O ATOM 48 CB SER A 4 -9.758 -8.628 9.293 1.00 0.00 C ATOM 49 OG SER A 4 -8.479 -8.378 9.865 1.00 0.00 O ATOM 0 H SER A 4 -11.590 -7.205 8.395 1.00 0.00 H new ATOM 0 HA SER A 4 -8.774 -7.796 7.538 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.530 -8.101 9.854 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.993 -9.691 9.348 1.00 0.00 H new ATOM 0 HG SER A 4 -8.475 -8.673 10.800 1.00 0.00 H new ATOM 55 N HIS A 5 -11.364 -9.633 6.786 1.00 0.00 N ATOM 56 CA HIS A 5 -11.802 -10.740 5.877 1.00 0.00 C ATOM 57 C HIS A 5 -12.733 -10.208 4.777 1.00 0.00 C ATOM 58 O HIS A 5 -13.394 -10.966 4.093 1.00 0.00 O ATOM 59 CB HIS A 5 -12.541 -11.742 6.775 1.00 0.00 C ATOM 60 CG HIS A 5 -13.644 -11.059 7.549 1.00 0.00 C ATOM 61 ND1 HIS A 5 -13.829 -11.269 8.907 1.00 0.00 N ATOM 62 CD2 HIS A 5 -14.624 -10.171 7.173 1.00 0.00 C ATOM 63 CE1 HIS A 5 -14.881 -10.526 9.294 1.00 0.00 C ATOM 64 NE2 HIS A 5 -15.403 -9.837 8.275 1.00 0.00 N ATOM 0 H HIS A 5 -12.119 -9.170 7.292 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.955 -11.201 5.370 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -12.961 -12.542 6.166 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.837 -12.204 7.467 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -13.269 -11.877 9.504 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -14.767 -9.790 6.172 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -15.258 -10.490 10.305 1.00 0.00 H new ATOM 72 N ALA A 6 -12.789 -8.912 4.604 1.00 0.00 N ATOM 73 CA ALA A 6 -13.676 -8.325 3.551 1.00 0.00 C ATOM 74 C ALA A 6 -12.839 -7.797 2.376 1.00 0.00 C ATOM 75 O ALA A 6 -13.056 -6.700 1.895 1.00 0.00 O ATOM 76 CB ALA A 6 -14.416 -7.180 4.251 1.00 0.00 C ATOM 0 H ALA A 6 -12.258 -8.232 5.148 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.365 -9.060 3.135 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -15.089 -6.696 3.544 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -14.992 -7.576 5.087 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -13.694 -6.452 4.621 1.00 0.00 H new ATOM 82 N ARG A 7 -11.887 -8.577 1.909 1.00 0.00 N ATOM 83 CA ARG A 7 -11.025 -8.139 0.762 1.00 0.00 C ATOM 84 C ARG A 7 -10.328 -6.805 1.085 1.00 0.00 C ATOM 85 O ARG A 7 -10.799 -5.751 0.703 1.00 0.00 O ATOM 86 CB ARG A 7 -11.983 -7.985 -0.427 1.00 0.00 C ATOM 87 CG ARG A 7 -11.355 -8.601 -1.679 1.00 0.00 C ATOM 88 CD ARG A 7 -12.303 -8.425 -2.869 1.00 0.00 C ATOM 89 NE ARG A 7 -13.155 -9.650 -2.869 1.00 0.00 N ATOM 90 CZ ARG A 7 -14.446 -9.552 -3.046 1.00 0.00 C ATOM 91 NH1 ARG A 7 -14.934 -9.489 -4.258 1.00 0.00 N ATOM 92 NH2 ARG A 7 -15.246 -9.518 -2.012 1.00 0.00 N ATOM 0 H ARG A 7 -11.670 -9.503 2.277 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.232 -8.856 0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -12.932 -8.473 -0.207 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -12.199 -6.930 -0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -10.398 -8.124 -1.890 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -11.154 -9.660 -1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -12.907 -7.524 -2.762 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -11.750 -8.329 -3.803 1.00 0.00 H new ATOM 0 HE ARG A 7 -12.729 -10.566 -2.730 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -14.307 -9.516 -5.062 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -15.941 -9.412 -4.399 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -14.862 -9.568 -1.068 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -16.254 -9.441 -2.149 1.00 0.00 H new ATOM 106 N PRO A 8 -9.221 -6.895 1.788 1.00 0.00 N ATOM 107 CA PRO A 8 -8.455 -5.678 2.171 1.00 0.00 C ATOM 108 C PRO A 8 -7.726 -5.086 0.953 1.00 0.00 C ATOM 109 O PRO A 8 -6.559 -5.349 0.722 1.00 0.00 O ATOM 110 CB PRO A 8 -7.465 -6.191 3.215 1.00 0.00 C ATOM 111 CG PRO A 8 -7.302 -7.648 2.917 1.00 0.00 C ATOM 112 CD PRO A 8 -8.587 -8.123 2.290 1.00 0.00 C ATOM 0 HA PRO A 8 -9.088 -4.877 2.552 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.512 -5.666 3.146 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.842 -6.035 4.226 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.462 -7.811 2.242 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.090 -8.206 3.829 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.398 -8.832 1.484 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.221 -8.630 3.017 1.00 0.00 H new ATOM 120 N ARG A 9 -8.412 -4.283 0.179 1.00 0.00 N ATOM 121 CA ARG A 9 -7.777 -3.659 -1.024 1.00 0.00 C ATOM 122 C ARG A 9 -8.500 -2.341 -1.381 1.00 0.00 C ATOM 123 O ARG A 9 -8.529 -1.438 -0.575 1.00 0.00 O ATOM 124 CB ARG A 9 -7.877 -4.715 -2.144 1.00 0.00 C ATOM 125 CG ARG A 9 -9.242 -5.415 -2.107 1.00 0.00 C ATOM 126 CD ARG A 9 -9.607 -5.907 -3.513 1.00 0.00 C ATOM 127 NE ARG A 9 -10.574 -4.902 -4.043 1.00 0.00 N ATOM 128 CZ ARG A 9 -10.882 -4.897 -5.311 1.00 0.00 C ATOM 129 NH1 ARG A 9 -10.027 -4.442 -6.189 1.00 0.00 N ATOM 130 NH2 ARG A 9 -12.046 -5.346 -5.698 1.00 0.00 N ATOM 0 H ARG A 9 -9.389 -4.031 0.329 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.734 -3.388 -0.857 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -7.733 -4.239 -3.114 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.082 -5.451 -2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.212 -6.255 -1.413 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.005 -4.727 -1.742 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.723 -5.975 -4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.052 -6.901 -3.479 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.995 -4.218 -3.414 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.120 -4.091 -5.883 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.267 -4.438 -7.180 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.711 -5.699 -5.010 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.290 -5.344 -6.688 1.00 0.00 H new ATOM 144 N TRP A 10 -9.074 -2.224 -2.570 1.00 0.00 N ATOM 145 CA TRP A 10 -9.788 -0.958 -2.995 1.00 0.00 C ATOM 146 C TRP A 10 -9.145 0.303 -2.383 1.00 0.00 C ATOM 147 O TRP A 10 -9.526 0.755 -1.322 1.00 0.00 O ATOM 148 CB TRP A 10 -11.273 -1.100 -2.573 1.00 0.00 C ATOM 149 CG TRP A 10 -11.422 -1.665 -1.187 1.00 0.00 C ATOM 150 CD1 TRP A 10 -11.473 -2.985 -0.891 1.00 0.00 C ATOM 151 CD2 TRP A 10 -11.576 -0.958 0.081 1.00 0.00 C ATOM 152 NE1 TRP A 10 -11.624 -3.132 0.475 1.00 0.00 N ATOM 153 CE2 TRP A 10 -11.694 -1.914 1.117 1.00 0.00 C ATOM 154 CE3 TRP A 10 -11.615 0.405 0.433 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -11.848 -1.534 2.451 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -11.770 0.791 1.775 1.00 0.00 C ATOM 157 CH2 TRP A 10 -11.885 -0.177 2.781 1.00 0.00 C ATOM 0 H TRP A 10 -9.077 -2.963 -3.273 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.709 -0.833 -4.075 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.756 -0.124 -2.619 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.790 -1.745 -3.283 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.407 -3.792 -1.606 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.677 -4.033 0.951 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.525 1.159 -0.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.938 -2.284 3.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.801 1.839 2.032 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.002 0.126 3.811 1.00 0.00 H new ATOM 168 N PHE A 11 -8.169 0.868 -3.065 1.00 0.00 N ATOM 169 CA PHE A 11 -7.461 2.104 -2.573 1.00 0.00 C ATOM 170 C PHE A 11 -6.424 1.756 -1.493 1.00 0.00 C ATOM 171 O PHE A 11 -5.319 2.263 -1.517 1.00 0.00 O ATOM 172 CB PHE A 11 -8.540 3.043 -2.014 1.00 0.00 C ATOM 173 CG PHE A 11 -8.068 4.473 -2.133 1.00 0.00 C ATOM 174 CD1 PHE A 11 -7.338 5.056 -1.090 1.00 0.00 C ATOM 175 CD2 PHE A 11 -8.355 5.213 -3.286 1.00 0.00 C ATOM 176 CE1 PHE A 11 -6.894 6.379 -1.202 1.00 0.00 C ATOM 177 CE2 PHE A 11 -7.912 6.537 -3.397 1.00 0.00 C ATOM 178 CZ PHE A 11 -7.182 7.119 -2.354 1.00 0.00 C ATOM 0 H PHE A 11 -7.826 0.518 -3.960 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.914 2.582 -3.386 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.473 2.909 -2.561 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.744 2.801 -0.971 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.118 4.486 -0.200 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.918 4.763 -4.090 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.329 6.829 -0.399 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.133 7.108 -4.286 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.841 8.140 -2.439 1.00 0.00 H new ATOM 188 N TRP A 12 -6.756 0.897 -0.554 1.00 0.00 N ATOM 189 CA TRP A 12 -5.765 0.528 0.508 1.00 0.00 C ATOM 190 C TRP A 12 -4.497 -0.039 -0.130 1.00 0.00 C ATOM 191 O TRP A 12 -3.400 0.186 0.344 1.00 0.00 O ATOM 192 CB TRP A 12 -6.451 -0.537 1.373 1.00 0.00 C ATOM 193 CG TRP A 12 -5.459 -1.095 2.345 1.00 0.00 C ATOM 194 CD1 TRP A 12 -4.885 -2.317 2.251 1.00 0.00 C ATOM 195 CD2 TRP A 12 -4.905 -0.474 3.542 1.00 0.00 C ATOM 196 NE1 TRP A 12 -4.016 -2.485 3.313 1.00 0.00 N ATOM 197 CE2 TRP A 12 -3.995 -1.378 4.138 1.00 0.00 C ATOM 198 CE3 TRP A 12 -5.104 0.772 4.163 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -3.305 -1.057 5.308 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -4.412 1.099 5.340 1.00 0.00 C ATOM 201 CH2 TRP A 12 -3.515 0.186 5.911 1.00 0.00 C ATOM 0 H TRP A 12 -7.664 0.439 -0.478 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.470 1.393 1.102 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.295 -0.101 1.907 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.849 -1.333 0.744 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.075 -3.042 1.474 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.458 -3.325 3.468 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.794 1.482 3.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -2.614 -1.764 5.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.572 2.059 5.808 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.986 0.443 6.817 1.00 0.00 H new ATOM 212 N PHE A 13 -4.645 -0.761 -1.208 1.00 0.00 N ATOM 213 CA PHE A 13 -3.451 -1.337 -1.899 1.00 0.00 C ATOM 214 C PHE A 13 -2.467 -0.218 -2.248 1.00 0.00 C ATOM 215 O PHE A 13 -1.265 -0.395 -2.188 1.00 0.00 O ATOM 216 CB PHE A 13 -3.992 -2.005 -3.164 1.00 0.00 C ATOM 217 CG PHE A 13 -2.996 -3.028 -3.652 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.020 -4.330 -3.136 1.00 0.00 C ATOM 219 CD2 PHE A 13 -2.048 -2.677 -4.619 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.096 -5.279 -3.589 1.00 0.00 C ATOM 221 CE2 PHE A 13 -1.124 -3.626 -5.072 1.00 0.00 C ATOM 222 CZ PHE A 13 -1.149 -4.927 -4.557 1.00 0.00 C ATOM 0 H PHE A 13 -5.542 -0.978 -1.642 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.915 -2.052 -1.275 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.949 -2.483 -2.956 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.170 -1.257 -3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.751 -4.602 -2.389 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.029 -1.673 -5.016 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.114 -6.283 -3.191 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.392 -3.354 -5.818 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.437 -5.660 -4.907 1.00 0.00 H new ATOM 232 N SER A 14 -2.979 0.936 -2.584 1.00 0.00 N ATOM 233 CA SER A 14 -2.091 2.094 -2.912 1.00 0.00 C ATOM 234 C SER A 14 -1.301 2.492 -1.665 1.00 0.00 C ATOM 235 O SER A 14 -0.137 2.837 -1.736 1.00 0.00 O ATOM 236 CB SER A 14 -3.028 3.227 -3.342 1.00 0.00 C ATOM 237 OG SER A 14 -3.969 2.735 -4.290 1.00 0.00 O ATOM 0 H SER A 14 -3.979 1.129 -2.646 1.00 0.00 H new ATOM 0 HA SER A 14 -1.373 1.859 -3.698 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.549 3.631 -2.474 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.452 4.044 -3.777 1.00 0.00 H new ATOM 0 HG SER A 14 -4.569 3.461 -4.563 1.00 0.00 H new ATOM 243 N LEU A 15 -1.932 2.418 -0.522 1.00 0.00 N ATOM 244 CA LEU A 15 -1.238 2.760 0.757 1.00 0.00 C ATOM 245 C LEU A 15 -0.113 1.751 1.008 1.00 0.00 C ATOM 246 O LEU A 15 0.983 2.114 1.391 1.00 0.00 O ATOM 247 CB LEU A 15 -2.316 2.652 1.842 1.00 0.00 C ATOM 248 CG LEU A 15 -1.802 3.262 3.148 1.00 0.00 C ATOM 249 CD1 LEU A 15 -2.948 3.979 3.862 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.256 2.151 4.050 1.00 0.00 C ATOM 0 H LEU A 15 -2.906 2.133 -0.418 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.789 3.753 0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.221 3.168 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.583 1.607 1.999 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.008 3.975 2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.582 4.413 4.792 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.338 4.770 3.221 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.742 3.266 4.083 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.890 2.585 4.980 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.050 1.438 4.270 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.439 1.639 3.542 1.00 0.00 H new ATOM 262 N LEU A 16 -0.374 0.486 0.772 1.00 0.00 N ATOM 263 CA LEU A 16 0.682 -0.554 0.972 1.00 0.00 C ATOM 264 C LEU A 16 1.822 -0.329 -0.020 1.00 0.00 C ATOM 265 O LEU A 16 2.981 -0.524 0.294 1.00 0.00 O ATOM 266 CB LEU A 16 -0.016 -1.894 0.716 1.00 0.00 C ATOM 267 CG LEU A 16 0.717 -3.011 1.464 1.00 0.00 C ATOM 268 CD1 LEU A 16 -0.280 -4.103 1.856 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.798 -3.609 0.558 1.00 0.00 C ATOM 0 H LEU A 16 -1.274 0.131 0.449 1.00 0.00 H new ATOM 0 HA LEU A 16 1.118 -0.521 1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.054 -1.843 1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.031 -2.108 -0.353 1.00 0.00 H new ATOM 0 HG LEU A 16 1.180 -2.602 2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.242 -4.898 2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.049 -3.679 2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.744 -4.511 0.958 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.320 -4.404 1.090 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.335 -4.017 -0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.509 -2.832 0.279 1.00 0.00 H new ATOM 281 N LEU A 17 1.497 0.107 -1.208 1.00 0.00 N ATOM 282 CA LEU A 17 2.553 0.384 -2.230 1.00 0.00 C ATOM 283 C LEU A 17 3.460 1.508 -1.721 1.00 0.00 C ATOM 284 O LEU A 17 4.662 1.492 -1.912 1.00 0.00 O ATOM 285 CB LEU A 17 1.797 0.820 -3.488 1.00 0.00 C ATOM 286 CG LEU A 17 2.708 0.683 -4.711 1.00 0.00 C ATOM 287 CD1 LEU A 17 2.695 -0.768 -5.198 1.00 0.00 C ATOM 288 CD2 LEU A 17 2.205 1.601 -5.828 1.00 0.00 C ATOM 0 H LEU A 17 0.541 0.285 -1.517 1.00 0.00 H new ATOM 0 HA LEU A 17 3.184 -0.482 -2.432 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.904 0.209 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.464 1.853 -3.384 1.00 0.00 H new ATOM 0 HG LEU A 17 3.725 0.965 -4.439 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.344 -0.865 -6.069 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.054 -1.422 -4.403 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.678 -1.052 -5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.853 1.504 -6.699 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.188 1.319 -6.100 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.215 2.635 -5.482 1.00 0.00 H new ATOM 300 N LEU A 18 2.876 2.466 -1.050 1.00 0.00 N ATOM 301 CA LEU A 18 3.669 3.597 -0.483 1.00 0.00 C ATOM 302 C LEU A 18 4.604 3.066 0.605 1.00 0.00 C ATOM 303 O LEU A 18 5.744 3.476 0.716 1.00 0.00 O ATOM 304 CB LEU A 18 2.631 4.557 0.111 1.00 0.00 C ATOM 305 CG LEU A 18 3.285 5.909 0.410 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.341 7.039 -0.008 1.00 0.00 C ATOM 307 CD2 LEU A 18 3.571 6.016 1.911 1.00 0.00 C ATOM 0 H LEU A 18 1.873 2.514 -0.869 1.00 0.00 H new ATOM 0 HA LEU A 18 4.289 4.094 -1.229 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.804 4.689 -0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.213 4.135 1.025 1.00 0.00 H new ATOM 0 HG LEU A 18 4.218 5.990 -0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.808 8.001 0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.135 6.965 -1.076 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.407 6.958 0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.037 6.978 2.125 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.637 5.934 2.466 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.244 5.213 2.211 1.00 0.00 H new ATOM 319 N ALA A 19 4.124 2.140 1.392 1.00 0.00 N ATOM 320 CA ALA A 19 4.972 1.546 2.470 1.00 0.00 C ATOM 321 C ALA A 19 6.107 0.724 1.845 1.00 0.00 C ATOM 322 O ALA A 19 7.210 0.688 2.355 1.00 0.00 O ATOM 323 CB ALA A 19 4.031 0.642 3.270 1.00 0.00 C ATOM 0 H ALA A 19 3.176 1.767 1.335 1.00 0.00 H new ATOM 0 HA ALA A 19 5.433 2.306 3.101 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.584 0.169 4.082 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.218 1.238 3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.620 -0.126 2.615 1.00 0.00 H new ATOM 329 N ALA A 20 5.841 0.075 0.735 1.00 0.00 N ATOM 330 CA ALA A 20 6.899 -0.736 0.056 1.00 0.00 C ATOM 331 C ALA A 20 8.027 0.180 -0.438 1.00 0.00 C ATOM 332 O ALA A 20 9.193 -0.152 -0.337 1.00 0.00 O ATOM 333 CB ALA A 20 6.194 -1.408 -1.125 1.00 0.00 C ATOM 0 H ALA A 20 4.933 0.073 0.270 1.00 0.00 H new ATOM 0 HA ALA A 20 7.352 -1.468 0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.908 -2.022 -1.673 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.384 -2.036 -0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.788 -0.645 -1.788 1.00 0.00 H new ATOM 339 N GLY A 21 7.684 1.337 -0.958 1.00 0.00 N ATOM 340 CA GLY A 21 8.729 2.286 -1.447 1.00 0.00 C ATOM 341 C GLY A 21 9.565 2.771 -0.259 1.00 0.00 C ATOM 342 O GLY A 21 10.776 2.853 -0.337 1.00 0.00 O ATOM 0 H GLY A 21 6.723 1.662 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.368 1.795 -2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.262 3.134 -1.948 1.00 0.00 H new ATOM 346 N VAL A 22 8.926 3.077 0.847 1.00 0.00 N ATOM 347 CA VAL A 22 9.680 3.541 2.054 1.00 0.00 C ATOM 348 C VAL A 22 10.575 2.404 2.569 1.00 0.00 C ATOM 349 O VAL A 22 11.719 2.617 2.926 1.00 0.00 O ATOM 350 CB VAL A 22 8.603 3.908 3.087 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.255 4.194 4.443 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.851 5.158 2.620 1.00 0.00 C ATOM 0 H VAL A 22 7.914 3.025 0.964 1.00 0.00 H new ATOM 0 HA VAL A 22 10.331 4.390 1.844 1.00 0.00 H new ATOM 0 HB VAL A 22 7.909 3.074 3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.485 4.453 5.170 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.791 3.308 4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.954 5.025 4.343 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.087 5.418 3.353 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.552 5.987 2.516 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.378 4.960 1.658 1.00 0.00 H new ATOM 362 N GLY A 23 10.062 1.195 2.597 1.00 0.00 N ATOM 363 CA GLY A 23 10.877 0.037 3.072 1.00 0.00 C ATOM 364 C GLY A 23 12.055 -0.178 2.120 1.00 0.00 C ATOM 365 O GLY A 23 13.185 -0.332 2.545 1.00 0.00 O ATOM 0 H GLY A 23 9.111 0.963 2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.241 0.224 4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.262 -0.862 3.116 1.00 0.00 H new ATOM 369 N ILE A 24 11.802 -0.176 0.831 1.00 0.00 N ATOM 370 CA ILE A 24 12.912 -0.366 -0.153 1.00 0.00 C ATOM 371 C ILE A 24 13.883 0.821 -0.080 1.00 0.00 C ATOM 372 O ILE A 24 15.067 0.659 -0.279 1.00 0.00 O ATOM 373 CB ILE A 24 12.235 -0.447 -1.531 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.605 -1.835 -1.706 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.271 -0.219 -2.638 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.712 -1.846 -2.949 1.00 0.00 C ATOM 0 H ILE A 24 10.876 -0.051 0.421 1.00 0.00 H new ATOM 0 HA ILE A 24 13.495 -1.264 0.049 1.00 0.00 H new ATOM 0 HB ILE A 24 11.464 0.321 -1.597 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.386 -2.589 -1.801 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.019 -2.092 -0.824 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.783 -0.278 -3.611 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.722 0.766 -2.517 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.046 -0.983 -2.574 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.267 -2.834 -3.069 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.922 -1.104 -2.836 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.310 -1.608 -3.829 1.00 0.00 H new ATOM 388 N TYR A 25 13.403 2.009 0.224 1.00 0.00 N ATOM 389 CA TYR A 25 14.334 3.177 0.327 1.00 0.00 C ATOM 390 C TYR A 25 15.306 2.958 1.494 1.00 0.00 C ATOM 391 O TYR A 25 16.427 3.428 1.474 1.00 0.00 O ATOM 392 CB TYR A 25 13.463 4.406 0.578 1.00 0.00 C ATOM 393 CG TYR A 25 14.306 5.645 0.391 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.472 6.194 -0.887 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.926 6.242 1.495 1.00 0.00 C ATOM 396 CE1 TYR A 25 15.256 7.341 -1.059 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.709 7.389 1.323 1.00 0.00 C ATOM 398 CZ TYR A 25 15.874 7.939 0.045 1.00 0.00 C ATOM 399 OH TYR A 25 16.646 9.069 -0.125 1.00 0.00 O ATOM 0 H TYR A 25 12.420 2.215 0.402 1.00 0.00 H new ATOM 0 HA TYR A 25 14.926 3.302 -0.580 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.618 4.417 -0.110 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.052 4.378 1.587 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.995 5.733 -1.739 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.800 5.817 2.480 1.00 0.00 H new ATOM 0 HE1 TYR A 25 15.384 7.765 -2.044 1.00 0.00 H new ATOM 0 HE2 TYR A 25 16.186 7.850 2.175 1.00 0.00 H new ATOM 0 HH TYR A 25 17.001 9.356 0.742 1.00 0.00 H new ATOM 409 N LEU A 26 14.894 2.220 2.496 1.00 0.00 N ATOM 410 CA LEU A 26 15.807 1.933 3.641 1.00 0.00 C ATOM 411 C LEU A 26 16.804 0.846 3.213 1.00 0.00 C ATOM 412 O LEU A 26 17.902 0.757 3.724 1.00 0.00 O ATOM 413 CB LEU A 26 14.904 1.421 4.769 1.00 0.00 C ATOM 414 CG LEU A 26 14.728 2.517 5.826 1.00 0.00 C ATOM 415 CD1 LEU A 26 13.576 3.440 5.422 1.00 0.00 C ATOM 416 CD2 LEU A 26 14.414 1.873 7.179 1.00 0.00 C ATOM 0 H LEU A 26 13.965 1.805 2.568 1.00 0.00 H new ATOM 0 HA LEU A 26 16.375 2.807 3.960 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.933 1.130 4.367 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.341 0.531 5.223 1.00 0.00 H new ATOM 0 HG LEU A 26 15.647 3.098 5.902 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.452 4.219 6.175 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.798 3.899 4.459 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.656 2.861 5.345 1.00 0.00 H new ATOM 0 HD21 LEU A 26 14.289 2.651 7.932 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.495 1.292 7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.235 1.217 7.469 1.00 0.00 H new ATOM 428 N LEU A 27 16.417 0.028 2.259 1.00 0.00 N ATOM 429 CA LEU A 27 17.316 -1.055 1.759 1.00 0.00 C ATOM 430 C LEU A 27 17.312 -1.073 0.214 1.00 0.00 C ATOM 431 O LEU A 27 16.950 -2.066 -0.388 1.00 0.00 O ATOM 432 CB LEU A 27 16.693 -2.344 2.318 1.00 0.00 C ATOM 433 CG LEU A 27 17.789 -3.344 2.719 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.738 -3.589 1.543 1.00 0.00 C ATOM 435 CD2 LEU A 27 18.581 -2.788 3.908 1.00 0.00 C ATOM 0 H LEU A 27 15.505 0.069 1.803 1.00 0.00 H new ATOM 0 HA LEU A 27 18.353 -0.926 2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.073 -2.109 3.183 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.040 -2.793 1.570 1.00 0.00 H new ATOM 0 HG LEU A 27 17.321 -4.288 2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.510 -4.299 1.840 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.177 -3.994 0.701 1.00 0.00 H new ATOM 0 HD13 LEU A 27 19.204 -2.648 1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 27 19.358 -3.498 4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.040 -1.840 3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 27 17.909 -2.630 4.751 1.00 0.00 H new ATOM 447 N PRO A 28 17.700 0.036 -0.385 1.00 0.00 N ATOM 448 CA PRO A 28 17.723 0.143 -1.860 1.00 0.00 C ATOM 449 C PRO A 28 19.088 -0.272 -2.435 1.00 0.00 C ATOM 450 O PRO A 28 19.196 -0.591 -3.604 1.00 0.00 O ATOM 451 CB PRO A 28 17.447 1.626 -2.094 1.00 0.00 C ATOM 452 CG PRO A 28 17.875 2.332 -0.836 1.00 0.00 C ATOM 453 CD PRO A 28 18.149 1.289 0.227 1.00 0.00 C ATOM 0 HA PRO A 28 17.003 -0.513 -2.350 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.002 1.995 -2.956 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.390 1.799 -2.298 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.768 2.929 -1.021 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.097 3.018 -0.502 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.207 1.251 0.486 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.604 1.503 1.146 1.00 0.00 H new ATOM 461 N ASN A 29 20.123 -0.273 -1.627 1.00 0.00 N ATOM 462 CA ASN A 29 21.479 -0.675 -2.133 1.00 0.00 C ATOM 463 C ASN A 29 21.445 -2.101 -2.711 1.00 0.00 C ATOM 464 O ASN A 29 22.160 -2.407 -3.648 1.00 0.00 O ATOM 465 CB ASN A 29 22.418 -0.604 -0.917 1.00 0.00 C ATOM 466 CG ASN A 29 21.864 -1.452 0.237 1.00 0.00 C ATOM 467 OD1 ASN A 29 21.106 -0.965 1.052 1.00 0.00 O ATOM 468 ND2 ASN A 29 22.211 -2.705 0.342 1.00 0.00 N ATOM 0 H ASN A 29 20.089 -0.014 -0.641 1.00 0.00 H new ATOM 0 HA ASN A 29 21.815 -0.020 -2.937 1.00 0.00 H new ATOM 0 HB2 ASN A 29 23.410 -0.960 -1.194 1.00 0.00 H new ATOM 0 HB3 ASN A 29 22.529 0.431 -0.595 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.846 -3.273 1.107 1.00 0.00 H new ATOM 0 HD22 ASN A 29 22.847 -3.117 -0.341 1.00 0.00 H new ATOM 475 N ARG A 30 20.615 -2.966 -2.161 1.00 0.00 N ATOM 476 CA ARG A 30 20.514 -4.378 -2.666 1.00 0.00 C ATOM 477 C ARG A 30 21.872 -5.105 -2.591 1.00 0.00 C ATOM 478 O ARG A 30 22.725 -4.663 -1.835 1.00 0.00 O ATOM 479 CB ARG A 30 20.034 -4.251 -4.120 1.00 0.00 C ATOM 480 CG ARG A 30 18.560 -4.655 -4.212 1.00 0.00 C ATOM 481 CD ARG A 30 18.446 -6.182 -4.228 1.00 0.00 C ATOM 482 NE ARG A 30 17.533 -6.491 -5.365 1.00 0.00 N ATOM 483 CZ ARG A 30 16.327 -6.938 -5.133 1.00 0.00 C ATOM 484 NH1 ARG A 30 16.124 -8.223 -5.006 1.00 0.00 N ATOM 485 NH2 ARG A 30 15.329 -6.100 -5.026 1.00 0.00 N ATOM 486 OXT ARG A 30 22.029 -6.103 -3.280 1.00 0.00 O ATOM 0 H ARG A 30 19.999 -2.750 -1.377 1.00 0.00 H new ATOM 0 HA ARG A 30 19.829 -4.972 -2.061 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.163 -3.226 -4.468 1.00 0.00 H new ATOM 0 HB3 ARG A 30 20.637 -4.886 -4.769 1.00 0.00 H new ATOM 0 HG2 ARG A 30 18.007 -4.248 -3.365 1.00 0.00 H new ATOM 0 HG3 ARG A 30 18.114 -4.237 -5.114 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.421 -6.649 -4.367 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.045 -6.557 -3.287 1.00 0.00 H new ATOM 0 HE ARG A 30 17.850 -6.353 -6.325 1.00 0.00 H new ATOM 0 HH11 ARG A 30 16.906 -8.873 -5.088 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.184 -8.575 -4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.492 -5.098 -5.124 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.388 -6.448 -4.845 1.00 0.00 H new TER 500 ARG A 30