USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 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 19 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0329) USER MOD Single : A 26 ASN : amide:sc= -0.851 K(o=-0.85,f=-6.1!) USER MOD Single : A 35 HIS : no HE2:sc= -4.61! K(o=-4.6!,f=-2.2) USER MOD Single : A 39 GLN : amide:sc= -2.62 K(o=-2.6,f=-1.6) USER MOD Single : A 42 TYR OH : rot 109:sc= 0.947 USER MOD Single : A 46 TYR OH : rot -130:sc= -0.248 USER MOD ----------------------------------------------------------------- ATOM 37 N PRO A 18 4.896 2.732 0.673 1.00 0.00 N ATOM 38 CA PRO A 18 4.020 3.855 0.310 1.00 0.00 C ATOM 39 C PRO A 18 4.635 4.748 -0.769 1.00 0.00 C ATOM 40 O PRO A 18 5.357 5.701 -0.468 1.00 0.00 O ATOM 41 CB PRO A 18 3.852 4.628 1.626 1.00 0.00 C ATOM 42 CG PRO A 18 4.204 3.652 2.695 1.00 0.00 C ATOM 43 CD PRO A 18 5.253 2.758 2.102 1.00 0.00 C ATOM 0 HA PRO A 18 3.076 3.512 -0.113 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.505 5.500 1.657 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.831 4.990 1.743 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.580 4.162 3.582 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.330 3.078 3.004 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.257 3.153 2.260 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.230 1.761 2.542 1.00 0.00 H new ATOM 51 N LYS A 19 4.342 4.425 -2.028 1.00 0.00 N ATOM 52 CA LYS A 19 4.857 5.186 -3.166 1.00 0.00 C ATOM 53 C LYS A 19 3.721 5.847 -3.955 1.00 0.00 C ATOM 54 O LYS A 19 3.934 6.321 -5.072 1.00 0.00 O ATOM 55 CB LYS A 19 5.654 4.268 -4.099 1.00 0.00 C ATOM 56 CG LYS A 19 6.864 3.619 -3.447 1.00 0.00 C ATOM 57 CD LYS A 19 7.554 2.658 -4.403 1.00 0.00 C ATOM 58 CE LYS A 19 8.765 2.000 -3.760 1.00 0.00 C ATOM 59 NZ LYS A 19 9.433 1.040 -4.682 1.00 0.00 N ATOM 0 H LYS A 19 3.748 3.637 -2.287 1.00 0.00 H new ATOM 0 HA LYS A 19 5.508 5.967 -2.774 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.993 3.486 -4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.986 4.845 -4.962 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.567 4.390 -3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.554 3.083 -2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.848 1.890 -4.720 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.864 3.196 -5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.477 2.768 -3.458 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.456 1.478 -2.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.212 0.564 -4.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.744 0.331 -5.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.811 1.554 -5.504 1.00 0.00 H new ATOM 73 N ARG A 20 2.515 5.872 -3.378 1.00 0.00 N ATOM 74 CA ARG A 20 1.360 6.464 -4.047 1.00 0.00 C ATOM 75 C ARG A 20 1.339 7.986 -3.906 1.00 0.00 C ATOM 76 O ARG A 20 0.367 8.564 -3.413 1.00 0.00 O ATOM 77 CB ARG A 20 0.057 5.858 -3.511 1.00 0.00 C ATOM 78 CG ARG A 20 -0.186 4.424 -3.962 1.00 0.00 C ATOM 79 CD ARG A 20 0.830 3.457 -3.367 1.00 0.00 C ATOM 80 NE ARG A 20 0.615 2.083 -3.821 1.00 0.00 N ATOM 81 CZ ARG A 20 -0.468 1.354 -3.533 1.00 0.00 C ATOM 82 NH1 ARG A 20 -1.413 1.828 -2.724 1.00 0.00 N ATOM 83 NH2 ARG A 20 -0.595 0.136 -4.043 1.00 0.00 N ATOM 0 H ARG A 20 2.317 5.490 -2.453 1.00 0.00 H new ATOM 0 HA ARG A 20 1.445 6.234 -5.109 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.075 5.888 -2.422 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.780 6.477 -3.834 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.191 4.118 -3.671 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.140 4.374 -5.050 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.836 3.775 -3.641 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.769 3.492 -2.279 1.00 0.00 H new ATOM 0 HE ARG A 20 1.340 1.653 -4.396 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.316 2.758 -2.316 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.234 1.262 -2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.132 -0.240 -4.652 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.419 -0.424 -3.826 1.00 0.00 H new ATOM 114 N VAL A 22 1.708 10.028 -6.622 1.00 0.00 N ATOM 115 CA VAL A 22 0.937 10.447 -7.786 1.00 0.00 C ATOM 116 C VAL A 22 -0.415 9.734 -7.810 1.00 0.00 C ATOM 117 O VAL A 22 -1.426 10.321 -8.198 1.00 0.00 O ATOM 118 CB VAL A 22 1.688 10.145 -9.100 1.00 0.00 C ATOM 119 CG1 VAL A 22 0.901 10.649 -10.302 1.00 0.00 C ATOM 120 CG2 VAL A 22 3.083 10.755 -9.073 1.00 0.00 C ATOM 0 HA VAL A 22 0.788 11.524 -7.708 1.00 0.00 H new ATOM 0 HB VAL A 22 1.790 9.064 -9.193 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.450 10.425 -11.216 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.071 10.157 -10.333 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.760 11.727 -10.219 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.596 10.531 -10.008 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.005 11.835 -8.951 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.647 10.336 -8.240 1.00 0.00 H new ATOM 130 N CYS A 23 -0.421 8.464 -7.385 1.00 0.00 N ATOM 131 CA CYS A 23 -1.644 7.663 -7.349 1.00 0.00 C ATOM 132 C CYS A 23 -2.737 8.368 -6.546 1.00 0.00 C ATOM 133 O CYS A 23 -3.875 8.468 -6.999 1.00 0.00 O ATOM 134 CB CYS A 23 -1.360 6.281 -6.750 1.00 0.00 C ATOM 135 SG CYS A 23 -2.807 5.172 -6.698 1.00 0.00 S ATOM 0 H CYS A 23 0.411 7.971 -7.061 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.996 7.540 -8.373 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.571 5.802 -7.330 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.979 6.409 -5.737 1.00 0.00 H new ATOM 157 N LEU A 25 -3.312 11.356 -6.156 1.00 0.00 N ATOM 158 CA LEU A 25 -3.871 12.447 -6.952 1.00 0.00 C ATOM 159 C LEU A 25 -5.023 11.946 -7.826 1.00 0.00 C ATOM 160 O LEU A 25 -6.106 12.531 -7.823 1.00 0.00 O ATOM 161 CB LEU A 25 -2.776 13.087 -7.820 1.00 0.00 C ATOM 162 CG LEU A 25 -3.184 14.347 -8.598 1.00 0.00 C ATOM 163 CD1 LEU A 25 -4.185 14.012 -9.695 1.00 0.00 C ATOM 164 CD2 LEU A 25 -3.756 15.395 -7.654 1.00 0.00 C ATOM 0 HA LEU A 25 -4.264 13.203 -6.272 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.932 13.338 -7.178 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.424 12.342 -8.533 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.291 14.756 -9.070 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.457 14.922 -10.230 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.738 13.302 -10.391 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.078 13.572 -9.251 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.040 16.281 -8.222 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.634 14.991 -7.150 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.005 15.665 -6.912 1.00 0.00 H new ATOM 176 N ASN A 26 -4.783 10.859 -8.566 1.00 0.00 N ATOM 177 CA ASN A 26 -5.805 10.282 -9.439 1.00 0.00 C ATOM 178 C ASN A 26 -6.588 9.180 -8.717 1.00 0.00 C ATOM 179 O ASN A 26 -6.056 8.103 -8.447 1.00 0.00 O ATOM 180 CB ASN A 26 -5.175 9.736 -10.729 1.00 0.00 C ATOM 181 CG ASN A 26 -4.119 8.672 -10.478 1.00 0.00 C ATOM 182 OD1 ASN A 26 -3.096 8.933 -9.849 1.00 0.00 O ATOM 183 ND2 ASN A 26 -4.363 7.462 -10.972 1.00 0.00 N ATOM 0 H ASN A 26 -3.892 10.363 -8.577 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.503 11.076 -9.705 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.960 9.318 -11.360 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.726 10.560 -11.283 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.688 6.709 -10.834 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.225 7.286 -11.489 1.00 0.00 H new ATOM 190 N PRO A 27 -7.873 9.440 -8.394 1.00 0.00 N ATOM 191 CA PRO A 27 -8.737 8.472 -7.697 1.00 0.00 C ATOM 192 C PRO A 27 -8.904 7.151 -8.455 1.00 0.00 C ATOM 193 O PRO A 27 -9.279 6.139 -7.861 1.00 0.00 O ATOM 194 CB PRO A 27 -10.085 9.196 -7.595 1.00 0.00 C ATOM 195 CG PRO A 27 -9.759 10.641 -7.746 1.00 0.00 C ATOM 196 CD PRO A 27 -8.585 10.698 -8.678 1.00 0.00 C ATOM 0 HA PRO A 27 -8.309 8.187 -6.736 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -10.772 8.863 -8.373 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -10.568 8.998 -6.638 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -10.607 11.193 -8.151 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -9.516 11.090 -6.783 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -8.900 10.757 -9.720 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.958 11.569 -8.485 1.00 0.00 H new ATOM 204 N ASP A 28 -8.630 7.167 -9.764 1.00 0.00 N ATOM 205 CA ASP A 28 -8.754 5.969 -10.599 1.00 0.00 C ATOM 206 C ASP A 28 -8.008 4.782 -9.987 1.00 0.00 C ATOM 207 O ASP A 28 -8.566 3.690 -9.862 1.00 0.00 O ATOM 208 CB ASP A 28 -8.222 6.243 -12.014 1.00 0.00 C ATOM 209 CG ASP A 28 -9.011 7.310 -12.764 1.00 0.00 C ATOM 210 OD1 ASP A 28 -10.008 7.829 -12.213 1.00 0.00 O ATOM 211 OD2 ASP A 28 -8.629 7.624 -13.911 1.00 0.00 O ATOM 0 H ASP A 28 -8.321 7.998 -10.268 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.813 5.716 -10.655 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.179 6.553 -11.948 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.243 5.316 -12.587 1.00 0.00 H new ATOM 216 N CYS A 29 -6.748 5.002 -9.606 1.00 0.00 N ATOM 217 CA CYS A 29 -5.932 3.947 -9.006 1.00 0.00 C ATOM 218 C CYS A 29 -6.318 3.707 -7.546 1.00 0.00 C ATOM 219 O CYS A 29 -6.329 2.565 -7.083 1.00 0.00 O ATOM 220 CB CYS A 29 -4.444 4.297 -9.102 1.00 0.00 C ATOM 221 SG CYS A 29 -3.976 5.822 -8.223 1.00 0.00 S ATOM 0 H CYS A 29 -6.272 5.899 -9.702 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.118 3.029 -9.564 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.861 3.467 -8.702 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.174 4.399 -10.153 1.00 0.00 H new ATOM 226 N ASP A 30 -6.634 4.788 -6.826 1.00 0.00 N ATOM 227 CA ASP A 30 -7.022 4.693 -5.417 1.00 0.00 C ATOM 228 C ASP A 30 -8.248 3.796 -5.231 1.00 0.00 C ATOM 229 O ASP A 30 -8.396 3.148 -4.193 1.00 0.00 O ATOM 230 CB ASP A 30 -7.310 6.085 -4.844 1.00 0.00 C ATOM 231 CG ASP A 30 -6.110 7.012 -4.917 1.00 0.00 C ATOM 232 OD1 ASP A 30 -5.046 6.656 -4.365 1.00 0.00 O ATOM 233 OD2 ASP A 30 -6.235 8.096 -5.521 1.00 0.00 O ATOM 0 H ASP A 30 -6.628 5.738 -7.196 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.186 4.246 -4.878 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -8.142 6.532 -5.388 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.625 5.987 -3.805 1.00 0.00 H new ATOM 238 N GLU A 31 -9.124 3.766 -6.240 1.00 0.00 N ATOM 239 CA GLU A 31 -10.339 2.954 -6.190 1.00 0.00 C ATOM 240 C GLU A 31 -10.030 1.481 -5.912 1.00 0.00 C ATOM 241 O GLU A 31 -10.804 0.808 -5.232 1.00 0.00 O ATOM 242 CB GLU A 31 -11.129 3.087 -7.497 1.00 0.00 C ATOM 243 CG GLU A 31 -12.352 2.175 -7.579 1.00 0.00 C ATOM 244 CD GLU A 31 -13.388 2.427 -6.488 1.00 0.00 C ATOM 245 OE1 GLU A 31 -13.226 3.388 -5.702 1.00 0.00 O ATOM 246 OE2 GLU A 31 -14.372 1.661 -6.426 1.00 0.00 O ATOM 0 H GLU A 31 -9.012 4.297 -7.103 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.945 3.329 -5.365 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -11.452 4.122 -7.611 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.467 2.866 -8.334 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -12.825 2.306 -8.552 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.023 1.137 -7.521 1.00 0.00 H new ATOM 253 N LEU A 32 -8.902 0.984 -6.432 1.00 0.00 N ATOM 254 CA LEU A 32 -8.516 -0.412 -6.220 1.00 0.00 C ATOM 255 C LEU A 32 -8.483 -0.741 -4.727 1.00 0.00 C ATOM 256 O LEU A 32 -9.174 -1.647 -4.271 1.00 0.00 O ATOM 257 CB LEU A 32 -7.149 -0.703 -6.848 1.00 0.00 C ATOM 258 CG LEU A 32 -6.719 -2.174 -6.809 1.00 0.00 C ATOM 259 CD1 LEU A 32 -7.632 -3.021 -7.683 1.00 0.00 C ATOM 260 CD2 LEU A 32 -5.271 -2.320 -7.247 1.00 0.00 C ATOM 0 H LEU A 32 -8.247 1.524 -6.998 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.262 -1.042 -6.704 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -7.165 -0.372 -7.886 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.395 -0.106 -6.335 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.802 -2.529 -5.782 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.311 -4.062 -7.643 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -8.657 -2.943 -7.321 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.583 -2.666 -8.712 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.985 -3.371 -7.213 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.159 -1.947 -8.265 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.629 -1.747 -6.578 1.00 0.00 H new ATOM 272 N ALA A 33 -7.690 0.015 -3.969 1.00 0.00 N ATOM 273 CA ALA A 33 -7.584 -0.192 -2.524 1.00 0.00 C ATOM 274 C ALA A 33 -8.869 0.226 -1.795 1.00 0.00 C ATOM 275 O ALA A 33 -9.046 -0.085 -0.615 1.00 0.00 O ATOM 276 CB ALA A 33 -6.390 0.575 -1.972 1.00 0.00 C ATOM 0 H ALA A 33 -7.113 0.775 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.438 -1.258 -2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -6.320 0.414 -0.896 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -5.477 0.222 -2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.517 1.639 -2.172 1.00 0.00 H new ATOM 282 N ASP A 34 -9.754 0.940 -2.498 1.00 0.00 N ATOM 283 CA ASP A 34 -11.010 1.411 -1.920 1.00 0.00 C ATOM 284 C ASP A 34 -12.080 0.313 -1.895 1.00 0.00 C ATOM 285 O ASP A 34 -12.612 -0.010 -0.831 1.00 0.00 O ATOM 286 CB ASP A 34 -11.517 2.628 -2.709 1.00 0.00 C ATOM 287 CG ASP A 34 -12.795 3.224 -2.139 1.00 0.00 C ATOM 288 OD1 ASP A 34 -13.850 2.559 -2.212 1.00 0.00 O ATOM 289 OD2 ASP A 34 -12.738 4.358 -1.620 1.00 0.00 O ATOM 0 H ASP A 34 -9.619 1.204 -3.474 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.816 1.696 -0.886 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.741 3.393 -2.721 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.691 2.334 -3.744 1.00 0.00 H new ATOM 294 N HIS A 35 -12.414 -0.237 -3.066 1.00 0.00 N ATOM 295 CA HIS A 35 -13.449 -1.274 -3.156 1.00 0.00 C ATOM 296 C HIS A 35 -12.920 -2.683 -2.851 1.00 0.00 C ATOM 297 O HIS A 35 -13.712 -3.592 -2.594 1.00 0.00 O ATOM 298 CB HIS A 35 -14.140 -1.243 -4.530 1.00 0.00 C ATOM 299 CG HIS A 35 -13.240 -1.502 -5.705 1.00 0.00 C ATOM 300 ND1 HIS A 35 -13.695 -1.499 -7.008 1.00 0.00 N ATOM 301 CD2 HIS A 35 -11.916 -1.772 -5.777 1.00 0.00 C ATOM 302 CE1 HIS A 35 -12.691 -1.758 -7.825 1.00 0.00 C ATOM 303 NE2 HIS A 35 -11.601 -1.928 -7.103 1.00 0.00 N ATOM 0 H HIS A 35 -11.988 0.015 -3.958 1.00 0.00 H new ATOM 0 HA HIS A 35 -14.182 -1.041 -2.383 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -14.939 -1.985 -4.534 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -14.610 -0.268 -4.661 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -14.658 -1.324 -7.295 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.233 -1.850 -4.944 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.752 -1.820 -8.901 1.00 0.00 H new ATOM 312 N ILE A 36 -11.596 -2.871 -2.866 1.00 0.00 N ATOM 313 CA ILE A 36 -11.012 -4.184 -2.574 1.00 0.00 C ATOM 314 C ILE A 36 -9.709 -4.056 -1.785 1.00 0.00 C ATOM 315 O ILE A 36 -8.964 -3.088 -1.947 1.00 0.00 O ATOM 316 CB ILE A 36 -10.758 -5.011 -3.858 1.00 0.00 C ATOM 317 CG1 ILE A 36 -9.779 -4.293 -4.793 1.00 0.00 C ATOM 318 CG2 ILE A 36 -12.071 -5.297 -4.575 1.00 0.00 C ATOM 319 CD1 ILE A 36 -9.439 -5.080 -6.040 1.00 0.00 C ATOM 0 H ILE A 36 -10.916 -2.140 -3.075 1.00 0.00 H new ATOM 0 HA ILE A 36 -11.746 -4.712 -1.966 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.307 -5.959 -3.565 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.207 -3.334 -5.085 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.860 -4.079 -4.247 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -11.875 -5.879 -5.475 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -12.731 -5.861 -3.915 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -12.549 -4.356 -4.848 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -8.742 -4.508 -6.652 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.981 -6.028 -5.758 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -10.349 -5.271 -6.609 1.00 0.00 H new ATOM 331 N GLY A 37 -9.446 -5.042 -0.925 1.00 0.00 N ATOM 332 CA GLY A 37 -8.240 -5.029 -0.114 1.00 0.00 C ATOM 333 C GLY A 37 -7.069 -5.716 -0.792 1.00 0.00 C ATOM 334 O GLY A 37 -6.717 -6.843 -0.441 1.00 0.00 O ATOM 0 H GLY A 37 -10.050 -5.851 -0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.970 -3.997 0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.442 -5.520 0.838 1.00 0.00 H new ATOM 338 N PHE A 38 -6.466 -5.034 -1.767 1.00 0.00 N ATOM 339 CA PHE A 38 -5.327 -5.583 -2.502 1.00 0.00 C ATOM 340 C PHE A 38 -4.075 -4.726 -2.322 1.00 0.00 C ATOM 341 O PHE A 38 -2.984 -5.257 -2.104 1.00 0.00 O ATOM 342 CB PHE A 38 -5.657 -5.710 -3.993 1.00 0.00 C ATOM 343 CG PHE A 38 -6.634 -6.808 -4.310 1.00 0.00 C ATOM 344 CD1 PHE A 38 -7.901 -6.816 -3.749 1.00 0.00 C ATOM 345 CD2 PHE A 38 -6.281 -7.833 -5.171 1.00 0.00 C ATOM 346 CE1 PHE A 38 -8.797 -7.826 -4.042 1.00 0.00 C ATOM 347 CE2 PHE A 38 -7.173 -8.846 -5.468 1.00 0.00 C ATOM 348 CZ PHE A 38 -8.432 -8.842 -4.902 1.00 0.00 C ATOM 0 H PHE A 38 -6.748 -4.100 -2.066 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.124 -6.573 -2.093 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.063 -4.762 -4.347 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.734 -5.888 -4.545 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -8.191 -6.024 -3.075 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.297 -7.841 -5.616 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -9.782 -7.821 -3.599 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.885 -9.639 -6.142 1.00 0.00 H new ATOM 0 HZ PHE A 38 -9.131 -9.633 -5.132 1.00 0.00 H new ATOM 358 N GLN A 39 -4.233 -3.402 -2.427 1.00 0.00 N ATOM 359 CA GLN A 39 -3.109 -2.474 -2.288 1.00 0.00 C ATOM 360 C GLN A 39 -2.038 -2.773 -3.337 1.00 0.00 C ATOM 361 O GLN A 39 -0.877 -3.031 -3.009 1.00 0.00 O ATOM 362 CB GLN A 39 -2.511 -2.543 -0.874 1.00 0.00 C ATOM 363 CG GLN A 39 -3.427 -2.001 0.216 1.00 0.00 C ATOM 364 CD GLN A 39 -4.712 -2.796 0.365 1.00 0.00 C ATOM 365 OE1 GLN A 39 -4.686 -3.990 0.664 1.00 0.00 O ATOM 366 NE2 GLN A 39 -5.847 -2.135 0.159 1.00 0.00 N ATOM 0 H GLN A 39 -5.129 -2.950 -2.608 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.482 -1.462 -2.449 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.266 -3.580 -0.645 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.576 -1.984 -0.859 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.893 -2.004 1.166 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.673 -0.963 -0.008 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.823 -1.145 -0.087 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.741 -2.617 0.247 1.00 0.00 H new ATOM 375 N GLU A 40 -2.448 -2.745 -4.605 1.00 0.00 N ATOM 376 CA GLU A 40 -1.545 -3.019 -5.720 1.00 0.00 C ATOM 377 C GLU A 40 -1.961 -2.236 -6.969 1.00 0.00 C ATOM 378 O GLU A 40 -1.918 -2.757 -8.086 1.00 0.00 O ATOM 379 CB GLU A 40 -1.530 -4.524 -6.011 1.00 0.00 C ATOM 380 CG GLU A 40 -2.905 -5.097 -6.326 1.00 0.00 C ATOM 381 CD GLU A 40 -2.886 -6.602 -6.516 1.00 0.00 C ATOM 382 OE1 GLU A 40 -2.542 -7.320 -5.553 1.00 0.00 O ATOM 383 OE2 GLU A 40 -3.218 -7.064 -7.629 1.00 0.00 O ATOM 0 H GLU A 40 -3.406 -2.534 -4.885 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.541 -2.696 -5.444 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.864 -4.716 -6.852 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.116 -5.048 -5.150 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.592 -4.846 -5.518 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.291 -4.626 -7.230 1.00 0.00 H new ATOM 390 N ALA A 41 -2.370 -0.982 -6.770 1.00 0.00 N ATOM 391 CA ALA A 41 -2.802 -0.128 -7.873 1.00 0.00 C ATOM 392 C ALA A 41 -1.622 0.591 -8.524 1.00 0.00 C ATOM 393 O ALA A 41 -1.508 0.620 -9.749 1.00 0.00 O ATOM 394 CB ALA A 41 -3.830 0.880 -7.383 1.00 0.00 C ATOM 0 H ALA A 41 -2.410 -0.536 -5.853 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.258 -0.766 -8.630 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.145 1.511 -8.214 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.694 0.352 -6.981 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.388 1.500 -6.603 1.00 0.00 H new ATOM 400 N TYR A 42 -0.755 1.172 -7.693 1.00 0.00 N ATOM 401 CA TYR A 42 0.422 1.902 -8.172 1.00 0.00 C ATOM 402 C TYR A 42 1.231 1.086 -9.184 1.00 0.00 C ATOM 403 O TYR A 42 1.648 1.611 -10.216 1.00 0.00 O ATOM 404 CB TYR A 42 1.299 2.302 -6.979 1.00 0.00 C ATOM 405 CG TYR A 42 2.621 2.937 -7.354 1.00 0.00 C ATOM 406 CD1 TYR A 42 3.676 2.163 -7.822 1.00 0.00 C ATOM 407 CD2 TYR A 42 2.814 4.307 -7.238 1.00 0.00 C ATOM 408 CE1 TYR A 42 4.886 2.736 -8.160 1.00 0.00 C ATOM 409 CE2 TYR A 42 4.021 4.888 -7.577 1.00 0.00 C ATOM 410 CZ TYR A 42 5.054 4.098 -8.036 1.00 0.00 C ATOM 411 OH TYR A 42 6.258 4.672 -8.371 1.00 0.00 O ATOM 0 H TYR A 42 -0.846 1.151 -6.677 1.00 0.00 H new ATOM 0 HA TYR A 42 0.077 2.798 -8.688 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.741 2.998 -6.352 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.495 1.416 -6.375 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.547 1.095 -7.923 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.008 4.929 -6.877 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.697 2.120 -8.520 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.155 5.956 -7.483 1.00 0.00 H new ATOM 0 HH TYR A 42 6.154 5.192 -9.195 1.00 0.00 H new ATOM 421 N ARG A 43 1.452 -0.193 -8.879 1.00 0.00 N ATOM 422 CA ARG A 43 2.222 -1.079 -9.759 1.00 0.00 C ATOM 423 C ARG A 43 1.597 -1.197 -11.154 1.00 0.00 C ATOM 424 O ARG A 43 2.310 -1.362 -12.145 1.00 0.00 O ATOM 425 CB ARG A 43 2.348 -2.470 -9.131 1.00 0.00 C ATOM 426 CG ARG A 43 1.019 -3.188 -8.951 1.00 0.00 C ATOM 427 CD ARG A 43 1.197 -4.524 -8.246 1.00 0.00 C ATOM 428 NE ARG A 43 1.675 -4.364 -6.871 1.00 0.00 N ATOM 429 CZ ARG A 43 1.890 -5.380 -6.031 1.00 0.00 C ATOM 430 NH1 ARG A 43 1.661 -6.634 -6.413 1.00 0.00 N ATOM 431 NH2 ARG A 43 2.333 -5.139 -4.802 1.00 0.00 N ATOM 0 H ARG A 43 1.109 -0.641 -8.029 1.00 0.00 H new ATOM 0 HA ARG A 43 3.211 -0.635 -9.875 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.999 -3.082 -9.755 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.834 -2.377 -8.160 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.340 -2.559 -8.375 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.556 -3.348 -9.925 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.247 -5.059 -8.239 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.904 -5.137 -8.806 1.00 0.00 H new ATOM 0 HE ARG A 43 1.855 -3.418 -6.534 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.318 -6.826 -7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.828 -7.403 -5.764 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.508 -4.180 -4.502 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.498 -5.913 -4.158 1.00 0.00 H new ATOM 445 N ARG A 44 0.266 -1.128 -11.220 1.00 0.00 N ATOM 446 CA ARG A 44 -0.458 -1.245 -12.489 1.00 0.00 C ATOM 447 C ARG A 44 -0.046 -0.172 -13.500 1.00 0.00 C ATOM 448 O ARG A 44 0.013 -0.444 -14.700 1.00 0.00 O ATOM 449 CB ARG A 44 -1.969 -1.166 -12.254 1.00 0.00 C ATOM 450 CG ARG A 44 -2.500 -2.234 -11.311 1.00 0.00 C ATOM 451 CD ARG A 44 -4.013 -2.152 -11.168 1.00 0.00 C ATOM 452 NE ARG A 44 -4.454 -0.856 -10.650 1.00 0.00 N ATOM 453 CZ ARG A 44 -5.730 -0.542 -10.410 1.00 0.00 C ATOM 454 NH1 ARG A 44 -6.699 -1.425 -10.638 1.00 0.00 N ATOM 455 NH2 ARG A 44 -6.036 0.661 -9.940 1.00 0.00 N ATOM 0 H ARG A 44 -0.335 -0.991 -10.407 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.197 -2.217 -12.908 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.214 -0.184 -11.850 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.481 -1.253 -13.212 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.222 -3.220 -11.683 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.035 -2.120 -10.332 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.477 -2.330 -12.138 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.356 -2.943 -10.501 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.743 -0.149 -10.461 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.470 -2.351 -10.999 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.670 -1.176 -10.452 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.298 1.342 -9.763 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.009 0.904 -9.756 1.00 0.00 H new ATOM 469 N PHE A 45 0.225 1.045 -13.022 1.00 0.00 N ATOM 470 CA PHE A 45 0.614 2.141 -13.914 1.00 0.00 C ATOM 471 C PHE A 45 2.027 2.670 -13.626 1.00 0.00 C ATOM 472 O PHE A 45 2.407 3.731 -14.127 1.00 0.00 O ATOM 473 CB PHE A 45 -0.423 3.279 -13.871 1.00 0.00 C ATOM 474 CG PHE A 45 -0.698 3.855 -12.504 1.00 0.00 C ATOM 475 CD1 PHE A 45 -1.254 3.079 -11.499 1.00 0.00 C ATOM 476 CD2 PHE A 45 -0.410 5.183 -12.232 1.00 0.00 C ATOM 477 CE1 PHE A 45 -1.513 3.614 -10.253 1.00 0.00 C ATOM 478 CE2 PHE A 45 -0.667 5.722 -10.987 1.00 0.00 C ATOM 479 CZ PHE A 45 -1.218 4.937 -9.997 1.00 0.00 C ATOM 0 H PHE A 45 0.183 1.295 -12.034 1.00 0.00 H new ATOM 0 HA PHE A 45 0.637 1.730 -14.923 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.082 4.083 -14.523 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.361 2.909 -14.286 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.488 2.043 -11.693 1.00 0.00 H new ATOM 0 HD2 PHE A 45 0.021 5.804 -13.003 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.946 2.997 -9.479 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.436 6.758 -10.789 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.418 5.357 -9.022 1.00 0.00 H new ATOM 489 N TYR A 46 2.814 1.915 -12.852 1.00 0.00 N ATOM 490 CA TYR A 46 4.193 2.296 -12.540 1.00 0.00 C ATOM 491 C TYR A 46 5.109 1.074 -12.571 1.00 0.00 C ATOM 492 O TYR A 46 5.886 0.901 -13.512 1.00 0.00 O ATOM 493 CB TYR A 46 4.296 2.991 -11.177 1.00 0.00 C ATOM 494 CG TYR A 46 4.001 4.474 -11.214 1.00 0.00 C ATOM 495 CD1 TYR A 46 2.717 4.948 -11.437 1.00 0.00 C ATOM 496 CD2 TYR A 46 5.019 5.402 -11.030 1.00 0.00 C ATOM 497 CE1 TYR A 46 2.454 6.305 -11.476 1.00 0.00 C ATOM 498 CE2 TYR A 46 4.764 6.759 -11.066 1.00 0.00 C ATOM 499 CZ TYR A 46 3.480 7.205 -11.290 1.00 0.00 C ATOM 500 OH TYR A 46 3.222 8.555 -11.328 1.00 0.00 O ATOM 0 H TYR A 46 2.517 1.035 -12.430 1.00 0.00 H new ATOM 0 HA TYR A 46 4.514 3.004 -13.304 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.605 2.512 -10.484 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.300 2.841 -10.780 1.00 0.00 H new ATOM 0 HD1 TYR A 46 1.909 4.246 -11.583 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.027 5.056 -10.856 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.448 6.658 -11.652 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.567 7.466 -10.919 1.00 0.00 H new ATOM 0 HH TYR A 46 3.858 8.993 -11.931 1.00 0.00 H new ATOM 510 N GLY A 47 5.010 0.228 -11.542 1.00 0.00 N ATOM 511 CA GLY A 47 5.834 -0.968 -11.480 1.00 0.00 C ATOM 512 C GLY A 47 6.551 -1.136 -10.148 1.00 0.00 C ATOM 513 O GLY A 47 6.332 -2.130 -9.454 1.00 0.00 O ATOM 0 H GLY A 47 4.375 0.352 -10.754 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.208 -1.842 -11.661 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.573 -0.934 -12.281 1.00 0.00 H new ATOM 517 N PRO A 48 7.430 -0.182 -9.767 1.00 0.00 N ATOM 518 CA PRO A 48 8.189 -0.252 -8.507 1.00 0.00 C ATOM 519 C PRO A 48 7.291 -0.339 -7.272 1.00 0.00 C ATOM 520 O PRO A 48 6.697 0.656 -6.850 1.00 0.00 O ATOM 521 CB PRO A 48 9.002 1.052 -8.493 1.00 0.00 C ATOM 522 CG PRO A 48 8.343 1.939 -9.494 1.00 0.00 C ATOM 523 CD PRO A 48 7.765 1.028 -10.536 1.00 0.00 C ATOM 0 HA PRO A 48 8.804 -1.151 -8.465 1.00 0.00 H new ATOM 0 HB2 PRO A 48 8.999 1.507 -7.502 1.00 0.00 H new ATOM 0 HB3 PRO A 48 10.044 0.869 -8.756 1.00 0.00 H new ATOM 0 HG2 PRO A 48 7.564 2.542 -9.028 1.00 0.00 H new ATOM 0 HG3 PRO A 48 9.061 2.631 -9.935 1.00 0.00 H new ATOM 0 HD2 PRO A 48 6.884 1.463 -11.009 1.00 0.00 H new ATOM 0 HD3 PRO A 48 8.481 0.817 -11.330 1.00 0.00 H new ATOM 531 N VAL A 49 7.204 -1.540 -6.696 1.00 0.00 N ATOM 532 CA VAL A 49 6.389 -1.774 -5.503 1.00 0.00 C ATOM 533 C VAL A 49 7.014 -2.847 -4.608 1.00 0.00 C ATOM 534 O VAL A 49 7.456 -3.888 -5.142 1.00 0.00 O ATOM 535 CB VAL A 49 4.943 -2.190 -5.865 1.00 0.00 C ATOM 536 CG1 VAL A 49 4.219 -1.057 -6.580 1.00 0.00 C ATOM 537 CG2 VAL A 49 4.934 -3.455 -6.714 1.00 0.00 C ATOM 538 OXT VAL A 49 7.061 -2.635 -3.378 1.00 0.00 O ATOM 0 H VAL A 49 7.690 -2.368 -7.039 1.00 0.00 H new ATOM 0 HA VAL A 49 6.353 -0.829 -4.961 1.00 0.00 H new ATOM 0 HB VAL A 49 4.413 -2.404 -4.937 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.204 -1.371 -6.825 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.181 -0.182 -5.931 1.00 0.00 H new ATOM 0 HG13 VAL A 49 4.752 -0.806 -7.497 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.906 -3.725 -6.954 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.487 -3.278 -7.636 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.403 -4.268 -6.160 1.00 0.00 H new