USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 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 ALA N :NH3+ -110:sc= 0.101 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 16 GLN : amide:sc= -0.0373 K(o=-0.037,f=-2!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl -135:sc= -0.797 (180deg=-5.71!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.162 19.459 -11.385 1.00 0.00 N ATOM 2 CA ALA A 1 -17.881 18.552 -10.470 1.00 0.00 C ATOM 3 C ALA A 1 -18.105 19.245 -9.125 1.00 0.00 C ATOM 4 O ALA A 1 -17.288 20.095 -8.768 1.00 0.00 O ATOM 5 CB ALA A 1 -17.110 17.235 -10.286 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.804 19.768 -12.143 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.825 20.289 -10.857 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.350 18.960 -11.801 1.00 0.00 H new ATOM 0 HA ALA A 1 -18.850 18.309 -10.906 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.660 16.583 -9.607 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.997 16.742 -11.251 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.125 17.445 -9.869 1.00 0.00 H new ATOM 13 N PRO A 2 -19.175 18.902 -8.374 1.00 0.00 N ATOM 14 CA PRO A 2 -19.447 19.422 -7.036 1.00 0.00 C ATOM 15 C PRO A 2 -18.505 18.788 -5.992 1.00 0.00 C ATOM 16 O PRO A 2 -18.934 18.086 -5.082 1.00 0.00 O ATOM 17 CB PRO A 2 -20.935 19.143 -6.801 1.00 0.00 C ATOM 18 CG PRO A 2 -21.254 17.925 -7.665 1.00 0.00 C ATOM 19 CD PRO A 2 -20.172 17.911 -8.751 1.00 0.00 C ATOM 0 HA PRO A 2 -19.251 20.490 -6.940 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -21.137 18.943 -5.749 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -21.546 19.999 -7.086 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -21.234 17.008 -7.076 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -22.250 18.001 -8.102 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -19.721 16.922 -8.832 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -20.601 18.147 -9.725 1.00 0.00 H new ATOM 27 N LEU A 3 -17.200 19.026 -6.165 1.00 0.00 N ATOM 28 CA LEU A 3 -16.161 18.712 -5.190 1.00 0.00 C ATOM 29 C LEU A 3 -16.084 19.812 -4.114 1.00 0.00 C ATOM 30 O LEU A 3 -16.959 20.671 -4.032 1.00 0.00 O ATOM 31 CB LEU A 3 -14.823 18.448 -5.914 1.00 0.00 C ATOM 32 CG LEU A 3 -14.161 19.707 -6.528 1.00 0.00 C ATOM 33 CD1 LEU A 3 -12.791 19.975 -5.890 1.00 0.00 C ATOM 34 CD2 LEU A 3 -13.977 19.577 -8.044 1.00 0.00 C ATOM 0 H LEU A 3 -16.832 19.455 -7.014 1.00 0.00 H new ATOM 0 HA LEU A 3 -16.409 17.793 -4.658 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.127 17.995 -5.208 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.992 17.719 -6.707 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.835 20.539 -6.324 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.348 20.864 -6.339 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.913 20.132 -4.818 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.137 19.119 -6.059 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.510 20.482 -8.433 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.342 18.718 -8.261 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.949 19.438 -8.518 1.00 0.00 H new ATOM 46 N GLU A 4 -15.025 19.773 -3.296 1.00 0.00 N ATOM 47 CA GLU A 4 -14.825 20.637 -2.122 1.00 0.00 C ATOM 48 C GLU A 4 -15.867 20.273 -1.058 1.00 0.00 C ATOM 49 O GLU A 4 -16.834 21.004 -0.851 1.00 0.00 O ATOM 50 CB GLU A 4 -14.777 22.126 -2.556 1.00 0.00 C ATOM 51 CG GLU A 4 -13.788 23.016 -1.784 1.00 0.00 C ATOM 52 CD GLU A 4 -14.331 23.735 -0.543 1.00 0.00 C ATOM 53 OE1 GLU A 4 -15.267 24.563 -0.687 1.00 0.00 O ATOM 54 OE2 GLU A 4 -13.666 23.582 0.504 1.00 0.00 O ATOM 0 H GLU A 4 -14.257 19.117 -3.437 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.857 20.471 -1.649 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.524 22.168 -3.615 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -15.776 22.548 -2.450 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.943 22.399 -1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.400 23.769 -2.471 1.00 0.00 H new ATOM 61 N PRO A 5 -15.728 19.084 -0.427 1.00 0.00 N ATOM 62 CA PRO A 5 -16.593 18.676 0.671 1.00 0.00 C ATOM 63 C PRO A 5 -16.327 19.523 1.929 1.00 0.00 C ATOM 64 O PRO A 5 -15.648 20.540 1.878 1.00 0.00 O ATOM 65 CB PRO A 5 -16.344 17.171 0.863 1.00 0.00 C ATOM 66 CG PRO A 5 -14.979 16.889 0.239 1.00 0.00 C ATOM 67 CD PRO A 5 -14.674 18.096 -0.646 1.00 0.00 C ATOM 0 HA PRO A 5 -17.648 18.845 0.458 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -16.352 16.906 1.920 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -17.123 16.582 0.380 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -14.216 16.763 1.007 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.998 15.969 -0.346 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -13.699 18.515 -0.398 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.637 17.802 -1.695 1.00 0.00 H new ATOM 75 N VAL A 6 -16.876 19.098 3.075 1.00 0.00 N ATOM 76 CA VAL A 6 -16.554 19.651 4.402 1.00 0.00 C ATOM 77 C VAL A 6 -15.038 19.797 4.595 1.00 0.00 C ATOM 78 O VAL A 6 -14.270 19.014 4.037 1.00 0.00 O ATOM 79 CB VAL A 6 -17.114 18.750 5.518 1.00 0.00 C ATOM 80 CG1 VAL A 6 -18.654 18.705 5.498 1.00 0.00 C ATOM 81 CG2 VAL A 6 -16.525 17.327 5.474 1.00 0.00 C ATOM 0 H VAL A 6 -17.567 18.349 3.109 1.00 0.00 H new ATOM 0 HA VAL A 6 -17.016 20.637 4.459 1.00 0.00 H new ATOM 0 HB VAL A 6 -16.802 19.202 6.460 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -19.010 18.059 6.301 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -19.049 19.711 5.640 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -18.994 18.313 4.539 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -16.952 16.731 6.281 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -16.763 16.864 4.516 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -15.443 17.377 5.593 1.00 0.00 H new ATOM 91 N TYR A 7 -14.644 20.725 5.481 1.00 0.00 N ATOM 92 CA TYR A 7 -13.254 21.139 5.726 1.00 0.00 C ATOM 93 C TYR A 7 -12.577 21.773 4.486 1.00 0.00 C ATOM 94 O TYR A 7 -13.062 21.626 3.374 1.00 0.00 O ATOM 95 CB TYR A 7 -12.454 19.952 6.306 1.00 0.00 C ATOM 96 CG TYR A 7 -12.659 19.737 7.788 1.00 0.00 C ATOM 97 CD1 TYR A 7 -11.881 20.461 8.711 1.00 0.00 C ATOM 98 CD2 TYR A 7 -13.605 18.798 8.240 1.00 0.00 C ATOM 99 CE1 TYR A 7 -12.037 20.232 10.091 1.00 0.00 C ATOM 100 CE2 TYR A 7 -13.757 18.557 9.620 1.00 0.00 C ATOM 101 CZ TYR A 7 -12.966 19.272 10.548 1.00 0.00 C ATOM 102 OH TYR A 7 -13.083 19.022 11.876 1.00 0.00 O ATOM 0 H TYR A 7 -15.310 21.226 6.069 1.00 0.00 H new ATOM 0 HA TYR A 7 -13.267 21.940 6.466 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -12.737 19.043 5.775 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -11.393 20.115 6.116 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -11.166 21.191 8.361 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -14.215 18.262 7.528 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.446 20.791 10.801 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -14.475 17.829 9.967 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.767 18.336 12.021 1.00 0.00 H new ATOM 112 N PRO A 8 -11.451 22.499 4.646 1.00 0.00 N ATOM 113 CA PRO A 8 -10.725 23.036 3.503 1.00 0.00 C ATOM 114 C PRO A 8 -10.068 21.900 2.708 1.00 0.00 C ATOM 115 O PRO A 8 -9.347 21.081 3.278 1.00 0.00 O ATOM 116 CB PRO A 8 -9.701 24.022 4.073 1.00 0.00 C ATOM 117 CG PRO A 8 -9.561 23.664 5.562 1.00 0.00 C ATOM 118 CD PRO A 8 -10.765 22.790 5.902 1.00 0.00 C ATOM 0 HA PRO A 8 -11.383 23.548 2.801 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.744 23.934 3.558 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.037 25.051 3.948 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.628 23.132 5.749 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.545 24.562 6.179 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.447 21.869 6.390 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.431 23.304 6.595 1.00 0.00 H new ATOM 126 N GLY A 9 -10.308 21.860 1.396 1.00 0.00 N ATOM 127 CA GLY A 9 -9.705 20.864 0.509 1.00 0.00 C ATOM 128 C GLY A 9 -8.241 21.163 0.153 1.00 0.00 C ATOM 129 O GLY A 9 -7.431 20.239 0.130 1.00 0.00 O ATOM 0 H GLY A 9 -10.926 22.517 0.919 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.762 19.885 0.984 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.289 20.807 -0.410 1.00 0.00 H new ATOM 133 N ASP A 10 -7.919 22.444 -0.083 1.00 0.00 N ATOM 134 CA ASP A 10 -6.601 22.938 -0.521 1.00 0.00 C ATOM 135 C ASP A 10 -6.199 22.399 -1.911 1.00 0.00 C ATOM 136 O ASP A 10 -6.912 21.606 -2.534 1.00 0.00 O ATOM 137 CB ASP A 10 -5.557 22.644 0.585 1.00 0.00 C ATOM 138 CG ASP A 10 -4.453 23.706 0.700 1.00 0.00 C ATOM 139 OD1 ASP A 10 -3.790 23.968 -0.328 1.00 0.00 O ATOM 140 OD2 ASP A 10 -4.263 24.220 1.822 1.00 0.00 O ATOM 0 H ASP A 10 -8.597 23.197 0.030 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.651 24.018 -0.658 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.071 22.563 1.543 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.097 21.676 0.388 1.00 0.00 H new ATOM 145 N ASN A 11 -5.041 22.812 -2.440 1.00 0.00 N ATOM 146 CA ASN A 11 -4.523 22.358 -3.737 1.00 0.00 C ATOM 147 C ASN A 11 -3.874 20.962 -3.636 1.00 0.00 C ATOM 148 O ASN A 11 -2.744 20.758 -4.080 1.00 0.00 O ATOM 149 CB ASN A 11 -3.577 23.423 -4.314 1.00 0.00 C ATOM 150 CG ASN A 11 -3.424 23.267 -5.816 1.00 0.00 C ATOM 151 OD1 ASN A 11 -4.284 23.633 -6.607 1.00 0.00 O ATOM 152 ND2 ASN A 11 -2.317 22.716 -6.273 1.00 0.00 N ATOM 0 H ASN A 11 -4.428 23.480 -1.973 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.353 22.240 -4.433 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.962 24.417 -4.087 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.601 23.343 -3.836 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.183 22.598 -7.277 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.594 22.408 -5.622 1.00 0.00 H new ATOM 159 N ALA A 12 -4.610 20.004 -3.051 1.00 0.00 N ATOM 160 CA ALA A 12 -4.115 18.699 -2.617 1.00 0.00 C ATOM 161 C ALA A 12 -2.918 18.822 -1.648 1.00 0.00 C ATOM 162 O ALA A 12 -2.617 19.897 -1.132 1.00 0.00 O ATOM 163 CB ALA A 12 -3.831 17.828 -3.861 1.00 0.00 C ATOM 0 H ALA A 12 -5.605 20.128 -2.862 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.882 18.194 -2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.461 16.852 -3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.750 17.700 -4.433 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.081 18.316 -4.483 1.00 0.00 H new ATOM 169 N THR A 13 -2.252 17.704 -1.347 1.00 0.00 N ATOM 170 CA THR A 13 -1.070 17.697 -0.475 1.00 0.00 C ATOM 171 C THR A 13 -0.174 16.496 -0.783 1.00 0.00 C ATOM 172 O THR A 13 -0.700 15.393 -0.998 1.00 0.00 O ATOM 173 CB THR A 13 -1.471 17.749 1.013 1.00 0.00 C ATOM 174 OG1 THR A 13 -0.377 17.403 1.831 1.00 0.00 O ATOM 175 CG2 THR A 13 -2.579 16.793 1.453 1.00 0.00 C ATOM 0 H THR A 13 -2.513 16.782 -1.697 1.00 0.00 H new ATOM 0 HA THR A 13 -0.492 18.598 -0.680 1.00 0.00 H new ATOM 0 HB THR A 13 -1.824 18.774 1.122 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.647 17.442 2.772 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.771 16.924 2.518 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.488 17.007 0.892 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.269 15.765 1.264 1.00 0.00 H new ATOM 183 N PRO A 14 1.166 16.664 -0.749 1.00 0.00 N ATOM 184 CA PRO A 14 2.098 15.569 -1.000 1.00 0.00 C ATOM 185 C PRO A 14 1.998 14.480 0.082 1.00 0.00 C ATOM 186 O PRO A 14 2.361 13.336 -0.182 1.00 0.00 O ATOM 187 CB PRO A 14 3.491 16.205 -1.086 1.00 0.00 C ATOM 188 CG PRO A 14 3.378 17.559 -0.385 1.00 0.00 C ATOM 189 CD PRO A 14 1.884 17.872 -0.346 1.00 0.00 C ATOM 0 HA PRO A 14 1.866 15.050 -1.930 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.238 15.576 -0.602 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.801 16.327 -2.124 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.797 17.517 0.620 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.927 18.329 -0.927 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.584 18.179 0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.649 18.698 -1.017 1.00 0.00 H new ATOM 197 N GLU A 15 1.429 14.795 1.253 1.00 0.00 N ATOM 198 CA GLU A 15 1.255 13.842 2.345 1.00 0.00 C ATOM 199 C GLU A 15 0.003 12.969 2.179 1.00 0.00 C ATOM 200 O GLU A 15 -0.029 11.852 2.683 1.00 0.00 O ATOM 201 CB GLU A 15 1.261 14.622 3.669 1.00 0.00 C ATOM 202 CG GLU A 15 1.424 13.726 4.911 1.00 0.00 C ATOM 203 CD GLU A 15 0.182 13.726 5.806 1.00 0.00 C ATOM 204 OE1 GLU A 15 -0.945 13.665 5.263 1.00 0.00 O ATOM 205 OE2 GLU A 15 0.369 13.848 7.039 1.00 0.00 O ATOM 0 H GLU A 15 1.075 15.728 1.466 1.00 0.00 H new ATOM 0 HA GLU A 15 2.084 13.134 2.339 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.071 15.351 3.648 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.330 15.183 3.755 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.637 12.706 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.283 14.066 5.489 1.00 0.00 H new ATOM 212 N GLN A 16 -0.972 13.419 1.380 1.00 0.00 N ATOM 213 CA GLN A 16 -2.184 12.661 1.050 1.00 0.00 C ATOM 214 C GLN A 16 -1.994 11.895 -0.267 1.00 0.00 C ATOM 215 O GLN A 16 -2.406 10.742 -0.379 1.00 0.00 O ATOM 216 CB GLN A 16 -3.378 13.627 0.962 1.00 0.00 C ATOM 217 CG GLN A 16 -4.739 12.980 0.702 1.00 0.00 C ATOM 218 CD GLN A 16 -5.329 12.332 1.948 1.00 0.00 C ATOM 219 OE1 GLN A 16 -4.725 11.501 2.605 1.00 0.00 O ATOM 220 NE2 GLN A 16 -6.542 12.695 2.311 1.00 0.00 N ATOM 0 H GLN A 16 -0.940 14.337 0.937 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.381 11.929 1.833 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.436 14.189 1.894 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.181 14.347 0.167 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.430 13.735 0.328 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.636 12.227 -0.080 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.051 13.390 1.765 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.972 12.281 3.138 1.00 0.00 H new ATOM 229 N MET A 17 -1.341 12.507 -1.264 1.00 0.00 N ATOM 230 CA MET A 17 -1.085 11.885 -2.559 1.00 0.00 C ATOM 231 C MET A 17 -0.106 10.719 -2.418 1.00 0.00 C ATOM 232 O MET A 17 -0.368 9.637 -2.951 1.00 0.00 O ATOM 233 CB MET A 17 -0.563 12.951 -3.532 1.00 0.00 C ATOM 234 CG MET A 17 -1.593 13.304 -4.609 1.00 0.00 C ATOM 235 SD MET A 17 -1.397 12.352 -6.145 1.00 0.00 S ATOM 236 CE MET A 17 -2.565 13.241 -7.200 1.00 0.00 C ATOM 0 H MET A 17 -0.975 13.456 -1.188 1.00 0.00 H new ATOM 0 HA MET A 17 -2.012 11.472 -2.957 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.299 13.850 -2.976 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.349 12.591 -4.008 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.594 13.135 -4.212 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.517 14.367 -4.838 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.576 12.789 -8.192 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.563 13.186 -6.765 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.261 14.285 -7.280 1.00 0.00 H new ATOM 245 N ALA A 18 0.970 10.899 -1.633 1.00 0.00 N ATOM 246 CA ALA A 18 1.894 9.807 -1.360 1.00 0.00 C ATOM 247 C ALA A 18 1.233 8.689 -0.541 1.00 0.00 C ATOM 248 O ALA A 18 1.645 7.534 -0.638 1.00 0.00 O ATOM 249 CB ALA A 18 3.137 10.370 -0.665 1.00 0.00 C ATOM 0 H ALA A 18 1.212 11.783 -1.185 1.00 0.00 H new ATOM 0 HA ALA A 18 2.193 9.348 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.835 9.560 -0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.616 11.104 -1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.846 10.848 0.270 1.00 0.00 H new ATOM 255 N ARG A 19 0.181 9.014 0.219 1.00 0.00 N ATOM 256 CA ARG A 19 -0.592 8.045 1.008 1.00 0.00 C ATOM 257 C ARG A 19 -1.592 7.277 0.161 1.00 0.00 C ATOM 258 O ARG A 19 -1.634 6.061 0.284 1.00 0.00 O ATOM 259 CB ARG A 19 -1.293 8.738 2.179 1.00 0.00 C ATOM 260 CG ARG A 19 -0.699 8.270 3.510 1.00 0.00 C ATOM 261 CD ARG A 19 -1.130 6.837 3.869 1.00 0.00 C ATOM 262 NE ARG A 19 -2.445 6.816 4.523 1.00 0.00 N ATOM 263 CZ ARG A 19 -2.910 5.864 5.329 1.00 0.00 C ATOM 264 NH1 ARG A 19 -2.248 4.748 5.539 1.00 0.00 N ATOM 265 NH2 ARG A 19 -4.061 6.025 5.946 1.00 0.00 N ATOM 0 H ARG A 19 -0.163 9.970 0.305 1.00 0.00 H new ATOM 0 HA ARG A 19 0.116 7.317 1.403 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.187 9.819 2.086 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.360 8.519 2.153 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.389 8.318 3.457 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.009 8.950 4.303 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.163 6.229 2.965 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.388 6.388 4.529 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.062 7.608 4.342 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.351 4.593 5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.631 4.037 6.163 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.599 6.881 5.807 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.415 5.294 6.563 1.00 0.00 H new ATOM 279 N TYR A 20 -2.353 7.948 -0.711 1.00 0.00 N ATOM 280 CA TYR A 20 -3.299 7.338 -1.640 1.00 0.00 C ATOM 281 C TYR A 20 -2.634 6.222 -2.450 1.00 0.00 C ATOM 282 O TYR A 20 -3.149 5.107 -2.537 1.00 0.00 O ATOM 283 CB TYR A 20 -3.859 8.443 -2.555 1.00 0.00 C ATOM 284 CG TYR A 20 -5.224 8.983 -2.157 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.333 8.119 -2.085 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.389 10.358 -1.904 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.599 8.614 -1.714 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.654 10.860 -1.532 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.759 9.988 -1.425 1.00 0.00 C ATOM 290 OH TYR A 20 -8.971 10.476 -1.052 1.00 0.00 O ATOM 0 H TYR A 20 -2.323 8.965 -0.789 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.116 6.876 -1.087 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.150 9.271 -2.574 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.922 8.054 -3.571 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.213 7.071 -2.315 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.547 11.029 -1.995 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.445 7.945 -1.651 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.777 11.914 -1.329 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.900 11.440 -0.891 1.00 0.00 H new ATOM 300 N TYR A 21 -1.456 6.518 -3.012 1.00 0.00 N ATOM 301 CA TYR A 21 -0.668 5.581 -3.811 1.00 0.00 C ATOM 302 C TYR A 21 -0.032 4.468 -2.961 1.00 0.00 C ATOM 303 O TYR A 21 -0.040 3.301 -3.363 1.00 0.00 O ATOM 304 CB TYR A 21 0.411 6.370 -4.561 1.00 0.00 C ATOM 305 CG TYR A 21 -0.034 7.032 -5.866 1.00 0.00 C ATOM 306 CD1 TYR A 21 -1.187 7.845 -5.926 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.742 6.846 -7.028 1.00 0.00 C ATOM 308 CE1 TYR A 21 -1.562 8.457 -7.138 1.00 0.00 C ATOM 309 CE2 TYR A 21 0.381 7.471 -8.231 1.00 0.00 C ATOM 310 CZ TYR A 21 -0.772 8.282 -8.291 1.00 0.00 C ATOM 311 OH TYR A 21 -1.107 8.916 -9.446 1.00 0.00 O ATOM 0 H TYR A 21 -1.018 7.435 -2.920 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.335 5.083 -4.514 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.797 7.143 -3.897 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.239 5.697 -4.781 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.784 7.998 -5.039 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.620 6.218 -6.992 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.456 9.061 -7.183 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.987 7.331 -9.114 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.458 8.689 -10.144 1.00 0.00 H new ATOM 321 N SER A 22 0.490 4.791 -1.768 1.00 0.00 N ATOM 322 CA SER A 22 1.018 3.771 -0.843 1.00 0.00 C ATOM 323 C SER A 22 -0.070 2.822 -0.348 1.00 0.00 C ATOM 324 O SER A 22 0.145 1.606 -0.291 1.00 0.00 O ATOM 325 CB SER A 22 1.708 4.416 0.362 1.00 0.00 C ATOM 326 OG SER A 22 3.111 4.356 0.198 1.00 0.00 O ATOM 0 H SER A 22 0.559 5.747 -1.420 1.00 0.00 H new ATOM 0 HA SER A 22 1.747 3.194 -1.412 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.388 5.453 0.464 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.417 3.901 1.278 1.00 0.00 H new ATOM 0 HG SER A 22 3.549 4.771 0.970 1.00 0.00 H new ATOM 332 N ALA A 23 -1.239 3.377 -0.021 1.00 0.00 N ATOM 333 CA ALA A 23 -2.419 2.624 0.373 1.00 0.00 C ATOM 334 C ALA A 23 -2.902 1.751 -0.782 1.00 0.00 C ATOM 335 O ALA A 23 -3.296 0.632 -0.509 1.00 0.00 O ATOM 336 CB ALA A 23 -3.526 3.567 0.851 1.00 0.00 C ATOM 0 H ALA A 23 -1.389 4.386 -0.025 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.154 1.971 1.204 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.400 2.984 1.141 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.171 4.140 1.708 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.796 4.249 0.045 1.00 0.00 H new ATOM 342 N LEU A 24 -2.802 2.189 -2.052 1.00 0.00 N ATOM 343 CA LEU A 24 -3.081 1.372 -3.222 1.00 0.00 C ATOM 344 C LEU A 24 -2.133 0.174 -3.270 1.00 0.00 C ATOM 345 O LEU A 24 -2.609 -0.957 -3.341 1.00 0.00 O ATOM 346 CB LEU A 24 -3.010 2.269 -4.475 1.00 0.00 C ATOM 347 CG LEU A 24 -2.759 1.538 -5.801 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.019 0.817 -6.272 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.285 2.509 -6.892 1.00 0.00 C ATOM 0 H LEU A 24 -2.519 3.141 -2.285 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.085 0.951 -3.176 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.946 2.822 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.217 3.003 -4.330 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.974 0.804 -5.622 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.816 0.307 -7.213 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.322 0.087 -5.522 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.820 1.542 -6.418 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.116 1.961 -7.819 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.046 3.272 -7.056 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.356 2.985 -6.577 1.00 0.00 H new ATOM 361 N ARG A 25 -0.809 0.396 -3.212 1.00 0.00 N ATOM 362 CA ARG A 25 0.156 -0.711 -3.269 1.00 0.00 C ATOM 363 C ARG A 25 -0.126 -1.734 -2.174 1.00 0.00 C ATOM 364 O ARG A 25 -0.107 -2.936 -2.434 1.00 0.00 O ATOM 365 CB ARG A 25 1.605 -0.193 -3.180 1.00 0.00 C ATOM 366 CG ARG A 25 2.605 -1.229 -3.713 1.00 0.00 C ATOM 367 CD ARG A 25 2.652 -1.249 -5.255 1.00 0.00 C ATOM 368 NE ARG A 25 3.475 -0.153 -5.797 1.00 0.00 N ATOM 369 CZ ARG A 25 4.805 -0.111 -5.856 1.00 0.00 C ATOM 370 NH1 ARG A 25 5.546 -1.108 -5.419 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.411 0.945 -6.340 1.00 0.00 N ATOM 0 H ARG A 25 -0.388 1.321 -3.127 1.00 0.00 H new ATOM 0 HA ARG A 25 0.039 -1.206 -4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.698 0.731 -3.750 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.844 0.046 -2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.598 -1.007 -3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.332 -2.218 -3.346 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.053 -2.205 -5.593 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.639 -1.171 -5.650 1.00 0.00 H new ATOM 0 HE ARG A 25 2.975 0.656 -6.165 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.103 -1.938 -5.024 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.563 -1.051 -5.476 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.864 1.739 -6.673 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.430 0.973 -6.383 1.00 0.00 H new ATOM 385 N ARG A 26 -0.438 -1.258 -0.953 1.00 0.00 N ATOM 386 CA ARG A 26 -0.768 -2.115 0.181 1.00 0.00 C ATOM 387 C ARG A 26 -2.114 -2.805 0.023 1.00 0.00 C ATOM 388 O ARG A 26 -2.160 -4.019 0.156 1.00 0.00 O ATOM 389 CB ARG A 26 -0.729 -1.320 1.490 1.00 0.00 C ATOM 390 CG ARG A 26 -0.173 -2.172 2.637 1.00 0.00 C ATOM 391 CD ARG A 26 0.943 -1.434 3.389 1.00 0.00 C ATOM 392 NE ARG A 26 2.282 -1.936 3.030 1.00 0.00 N ATOM 393 CZ ARG A 26 3.016 -1.648 1.972 1.00 0.00 C ATOM 394 NH1 ARG A 26 2.616 -0.812 1.044 1.00 0.00 N ATOM 395 NH2 ARG A 26 4.189 -2.214 1.836 1.00 0.00 N ATOM 0 H ARG A 26 -0.466 -0.262 -0.734 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.009 -2.897 0.213 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.112 -0.431 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.733 -0.977 1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.977 -2.423 3.329 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.212 -3.112 2.241 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.885 -0.368 3.168 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.791 -1.545 4.463 1.00 0.00 H new ATOM 0 HE ARG A 26 2.697 -2.595 3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.707 -0.357 1.125 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.214 -0.617 0.241 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.525 -2.868 2.543 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.767 -2.001 1.023 1.00 0.00 H new ATOM 409 N TYR A 27 -3.179 -2.059 -0.276 1.00 0.00 N ATOM 410 CA TYR A 27 -4.529 -2.547 -0.548 1.00 0.00 C ATOM 411 C TYR A 27 -4.496 -3.613 -1.644 1.00 0.00 C ATOM 412 O TYR A 27 -5.150 -4.629 -1.501 1.00 0.00 O ATOM 413 CB TYR A 27 -5.421 -1.360 -0.948 1.00 0.00 C ATOM 414 CG TYR A 27 -6.850 -1.696 -1.322 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.843 -1.745 -0.327 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.194 -1.905 -2.669 1.00 0.00 C ATOM 417 CE1 TYR A 27 -9.180 -2.013 -0.680 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.529 -2.180 -3.022 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.519 -2.235 -2.038 1.00 0.00 C ATOM 420 OH TYR A 27 -10.812 -2.501 -2.369 1.00 0.00 O ATOM 0 H TYR A 27 -3.118 -1.043 -0.338 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.943 -3.010 0.348 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.441 -0.651 -0.120 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.956 -0.851 -1.792 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.580 -1.577 0.707 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.433 -1.855 -3.434 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.945 -2.049 0.082 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.788 -2.349 -4.057 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.882 -2.628 -3.338 1.00 0.00 H new ATOM 430 N ILE A 28 -3.675 -3.468 -2.683 1.00 0.00 N ATOM 431 CA ILE A 28 -3.495 -4.527 -3.673 1.00 0.00 C ATOM 432 C ILE A 28 -2.783 -5.745 -3.074 1.00 0.00 C ATOM 433 O ILE A 28 -3.242 -6.873 -3.271 1.00 0.00 O ATOM 434 CB ILE A 28 -2.787 -3.949 -4.918 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.816 -3.045 -5.633 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.275 -5.064 -5.847 1.00 0.00 C ATOM 437 CD1 ILE A 28 -3.304 -2.416 -6.931 1.00 0.00 C ATOM 0 H ILE A 28 -3.125 -2.628 -2.860 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.469 -4.898 -3.993 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.906 -3.377 -4.628 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.707 -3.632 -5.854 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.119 -2.250 -4.952 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.783 -4.619 -6.712 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.565 -5.690 -5.307 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.115 -5.674 -6.181 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.087 -1.797 -7.369 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.431 -1.799 -6.717 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.028 -3.203 -7.633 1.00 0.00 H new ATOM 448 N ASN A 29 -1.702 -5.528 -2.313 1.00 0.00 N ATOM 449 CA ASN A 29 -0.984 -6.595 -1.619 1.00 0.00 C ATOM 450 C ASN A 29 -1.903 -7.369 -0.665 1.00 0.00 C ATOM 451 O ASN A 29 -1.835 -8.589 -0.635 1.00 0.00 O ATOM 452 CB ASN A 29 0.234 -6.029 -0.858 1.00 0.00 C ATOM 453 CG ASN A 29 1.532 -6.696 -1.287 1.00 0.00 C ATOM 454 OD1 ASN A 29 2.249 -6.215 -2.141 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.875 -7.821 -0.693 1.00 0.00 N ATOM 0 H ASN A 29 -1.302 -4.601 -2.163 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.628 -7.295 -2.375 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.303 -4.955 -1.032 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.090 -6.170 0.213 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.744 -8.289 -0.950 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.272 -8.224 0.024 1.00 0.00 H new ATOM 462 N MET A 30 -2.750 -6.684 0.108 1.00 0.00 N ATOM 463 CA MET A 30 -3.686 -7.285 1.049 1.00 0.00 C ATOM 464 C MET A 30 -4.946 -7.870 0.388 1.00 0.00 C ATOM 465 O MET A 30 -5.512 -8.820 0.910 1.00 0.00 O ATOM 466 CB MET A 30 -4.018 -6.297 2.178 1.00 0.00 C ATOM 467 CG MET A 30 -4.662 -4.997 1.738 1.00 0.00 C ATOM 468 SD MET A 30 -6.085 -4.406 2.678 1.00 0.00 S ATOM 469 CE MET A 30 -7.192 -5.842 2.565 1.00 0.00 C ATOM 0 H MET A 30 -2.801 -5.665 0.092 1.00 0.00 H new ATOM 0 HA MET A 30 -3.184 -8.149 1.485 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.684 -6.791 2.886 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.099 -6.063 2.715 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.898 -4.220 1.761 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.970 -5.110 0.699 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.201 -5.506 2.328 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.839 -6.513 1.781 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.201 -6.371 3.518 1.00 0.00 H new ATOM 478 N LEU A 31 -5.358 -7.351 -0.779 1.00 0.00 N ATOM 479 CA LEU A 31 -6.490 -7.862 -1.556 1.00 0.00 C ATOM 480 C LEU A 31 -6.141 -9.167 -2.270 1.00 0.00 C ATOM 481 O LEU A 31 -6.941 -10.101 -2.274 1.00 0.00 O ATOM 482 CB LEU A 31 -6.932 -6.797 -2.568 1.00 0.00 C ATOM 483 CG LEU A 31 -7.910 -5.704 -2.081 1.00 0.00 C ATOM 484 CD1 LEU A 31 -9.326 -5.983 -2.585 1.00 0.00 C ATOM 485 CD2 LEU A 31 -8.011 -5.523 -0.561 1.00 0.00 C ATOM 0 H LEU A 31 -4.903 -6.549 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.309 -8.079 -0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.037 -6.302 -2.946 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.394 -7.308 -3.412 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.484 -4.789 -2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.999 -5.202 -2.231 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.328 -5.997 -3.675 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.662 -6.949 -2.209 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.725 -4.731 -0.336 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.346 -6.455 -0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.033 -5.255 -0.161 1.00 0.00 H new ATOM 497 N THR A 32 -4.947 -9.229 -2.861 1.00 0.00 N ATOM 498 CA THR A 32 -4.439 -10.430 -3.537 1.00 0.00 C ATOM 499 C THR A 32 -3.586 -11.331 -2.625 1.00 0.00 C ATOM 500 O THR A 32 -3.171 -12.407 -3.044 1.00 0.00 O ATOM 501 CB THR A 32 -3.747 -10.031 -4.854 1.00 0.00 C ATOM 502 OG1 THR A 32 -4.093 -10.958 -5.861 1.00 0.00 O ATOM 503 CG2 THR A 32 -2.222 -9.922 -4.785 1.00 0.00 C ATOM 0 H THR A 32 -4.298 -8.443 -2.886 1.00 0.00 H new ATOM 0 HA THR A 32 -5.288 -11.065 -3.792 1.00 0.00 H new ATOM 0 HB THR A 32 -4.106 -9.026 -5.076 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.656 -10.707 -6.701 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.833 -9.636 -5.762 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.944 -9.167 -4.049 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.801 -10.885 -4.494 1.00 0.00 H new ATOM 511 N ARG A 33 -3.379 -10.931 -1.358 1.00 0.00 N ATOM 512 CA ARG A 33 -2.689 -11.697 -0.312 1.00 0.00 C ATOM 513 C ARG A 33 -3.221 -13.128 -0.180 1.00 0.00 C ATOM 514 O ARG A 33 -2.416 -14.058 -0.162 1.00 0.00 O ATOM 515 CB ARG A 33 -2.796 -10.973 1.049 1.00 0.00 C ATOM 516 CG ARG A 33 -1.450 -10.653 1.708 1.00 0.00 C ATOM 517 CD ARG A 33 -1.658 -9.734 2.929 1.00 0.00 C ATOM 518 NE ARG A 33 -0.816 -10.141 4.064 1.00 0.00 N ATOM 519 CZ ARG A 33 -0.461 -9.404 5.111 1.00 0.00 C ATOM 520 NH1 ARG A 33 -0.830 -8.151 5.245 1.00 0.00 N ATOM 521 NH2 ARG A 33 0.291 -9.931 6.048 1.00 0.00 N ATOM 0 H ARG A 33 -3.704 -10.024 -1.023 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.643 -11.763 -0.612 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.347 -10.043 0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.381 -11.591 1.730 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.960 -11.576 2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.791 -10.169 0.988 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.426 -8.705 2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.706 -9.756 3.227 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.464 -11.098 4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.410 -7.711 4.530 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.537 -7.618 6.064 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.599 -10.900 5.970 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.568 -9.371 6.855 1.00 0.00 H new ATOM 535 N PRO A 34 -4.549 -13.338 -0.014 1.00 0.00 N ATOM 536 CA PRO A 34 -5.114 -14.672 0.051 1.00 0.00 C ATOM 537 C PRO A 34 -5.149 -15.306 -1.341 1.00 0.00 C ATOM 538 O PRO A 34 -5.978 -14.939 -2.173 1.00 0.00 O ATOM 539 CB PRO A 34 -6.503 -14.508 0.666 1.00 0.00 C ATOM 540 CG PRO A 34 -6.904 -13.056 0.403 1.00 0.00 C ATOM 541 CD PRO A 34 -5.607 -12.331 0.072 1.00 0.00 C ATOM 0 HA PRO A 34 -4.515 -15.349 0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -7.215 -15.199 0.214 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.486 -14.722 1.735 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.614 -12.988 -0.422 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.387 -12.618 1.276 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.700 -11.791 -0.870 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.373 -11.594 0.840 1.00 0.00 H new ATOM 549 N ARG A 35 -4.233 -16.254 -1.587 1.00 0.00 N ATOM 550 CA ARG A 35 -4.124 -17.003 -2.839 1.00 0.00 C ATOM 551 C ARG A 35 -3.222 -18.228 -2.655 1.00 0.00 C ATOM 552 O ARG A 35 -2.011 -18.165 -2.869 1.00 0.00 O ATOM 553 CB ARG A 35 -3.647 -16.059 -3.966 1.00 0.00 C ATOM 554 CG ARG A 35 -4.523 -16.245 -5.205 1.00 0.00 C ATOM 555 CD ARG A 35 -4.318 -15.093 -6.204 1.00 0.00 C ATOM 556 NE ARG A 35 -5.599 -14.449 -6.545 1.00 0.00 N ATOM 557 CZ ARG A 35 -6.556 -14.940 -7.325 1.00 0.00 C ATOM 558 NH1 ARG A 35 -6.413 -16.099 -7.934 1.00 0.00 N ATOM 559 NH2 ARG A 35 -7.669 -14.269 -7.513 1.00 0.00 N ATOM 0 H ARG A 35 -3.530 -16.525 -0.899 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.101 -17.387 -3.132 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.693 -15.023 -3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.606 -16.268 -4.211 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.283 -17.194 -5.685 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.571 -16.293 -4.910 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.639 -14.355 -5.777 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.847 -15.473 -7.110 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.769 -13.529 -6.139 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.555 -16.637 -7.811 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.160 -16.458 -8.529 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.803 -13.365 -7.059 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.400 -14.651 -8.113 1.00 0.00 H new ATOM 573 N TYR A 36 -3.810 -19.333 -2.214 1.00 0.00 N ATOM 574 CA TYR A 36 -3.101 -20.590 -1.960 1.00 0.00 C ATOM 575 C TYR A 36 -3.401 -21.645 -3.034 1.00 0.00 C ATOM 576 O TYR A 36 -4.491 -21.716 -3.583 1.00 0.00 O ATOM 577 CB TYR A 36 -3.475 -21.100 -0.553 1.00 0.00 C ATOM 578 CG TYR A 36 -2.305 -21.714 0.188 1.00 0.00 C ATOM 579 CD1 TYR A 36 -1.287 -20.876 0.685 1.00 0.00 C ATOM 580 CD2 TYR A 36 -2.246 -23.104 0.410 1.00 0.00 C ATOM 581 CE1 TYR A 36 -0.214 -21.421 1.414 1.00 0.00 C ATOM 582 CE2 TYR A 36 -1.175 -23.655 1.137 1.00 0.00 C ATOM 583 CZ TYR A 36 -0.165 -22.811 1.654 1.00 0.00 C ATOM 584 OH TYR A 36 0.842 -23.339 2.399 1.00 0.00 O ATOM 0 H TYR A 36 -4.810 -19.386 -2.018 1.00 0.00 H new ATOM 0 HA TYR A 36 -2.028 -20.404 -2.006 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.874 -20.272 0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.270 -21.840 -0.641 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.330 -19.812 0.506 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.023 -23.746 0.022 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.569 -20.778 1.788 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.124 -24.721 1.300 1.00 0.00 H new ATOM 0 HH TYR A 36 0.724 -24.309 2.467 1.00 0.00 H new HETATM 594 N NH2 A 37 -2.464 -22.519 -3.336 1.00 0.00 N TER 597 NH2 A 37