USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 178 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 6 HIS : no HD1:sc= -0.142 X(o=-0.14,f=-0.022) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.223 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 81:sc= 0.436 USER MOD ----------------------------------------------------------------- ATOM 18 N ARG A 2 2.563 1.895 -3.106 1.00 10.54 N ATOM 19 CA ARG A 2 2.122 2.879 -4.087 1.00 51.20 C ATOM 20 C ARG A 2 1.788 2.209 -5.417 1.00 21.15 C ATOM 21 O ARG A 2 0.794 2.545 -6.060 1.00 70.41 O ATOM 22 CB ARG A 2 3.202 3.942 -4.296 1.00 62.15 C ATOM 23 CG ARG A 2 3.840 4.425 -3.004 1.00 62.22 C ATOM 24 CD ARG A 2 5.303 4.788 -3.207 1.00 11.11 C ATOM 25 NE ARG A 2 6.005 4.962 -1.938 1.00 15.31 N ATOM 26 CZ ARG A 2 5.815 5.999 -1.130 1.00 0.33 C ATOM 27 NH1 ARG A 2 4.950 6.949 -1.457 1.00 11.44 N ATOM 28 NH2 ARG A 2 6.491 6.087 0.009 1.00 43.25 N ATOM 0 HA ARG A 2 1.220 3.357 -3.704 1.00 51.20 H new ATOM 0 HB2 ARG A 2 3.978 3.536 -4.945 1.00 62.15 H new ATOM 0 HB3 ARG A 2 2.765 4.794 -4.816 1.00 62.15 H new ATOM 0 HG2 ARG A 2 3.297 5.293 -2.631 1.00 62.22 H new ATOM 0 HG3 ARG A 2 3.759 3.648 -2.244 1.00 62.22 H new ATOM 0 HD2 ARG A 2 5.793 4.007 -3.788 1.00 11.11 H new ATOM 0 HD3 ARG A 2 5.371 5.708 -3.788 1.00 11.11 H new ATOM 0 HE ARG A 2 6.678 4.248 -1.657 1.00 15.31 H new ATOM 0 HH11 ARG A 2 4.428 6.885 -2.331 1.00 11.44 H new ATOM 0 HH12 ARG A 2 4.806 7.744 -0.834 1.00 11.44 H new ATOM 0 HH21 ARG A 2 7.157 5.358 0.264 1.00 43.25 H new ATOM 0 HH22 ARG A 2 6.344 6.884 0.629 1.00 43.25 H new ATOM 42 N SER A 3 2.626 1.260 -5.822 1.00 2.11 N ATOM 43 CA SER A 3 2.423 0.546 -7.077 1.00 32.44 C ATOM 44 C SER A 3 1.074 -0.167 -7.083 1.00 53.15 C ATOM 45 O SER A 3 0.377 -0.190 -8.097 1.00 71.00 O ATOM 46 CB SER A 3 3.548 -0.467 -7.300 1.00 0.42 C ATOM 47 OG SER A 3 3.545 -0.947 -8.633 1.00 51.10 O ATOM 0 H SER A 3 3.452 0.968 -5.299 1.00 2.11 H new ATOM 0 HA SER A 3 2.434 1.275 -7.887 1.00 32.44 H new ATOM 0 HB2 SER A 3 4.509 -0.002 -7.080 1.00 0.42 H new ATOM 0 HB3 SER A 3 3.432 -1.302 -6.609 1.00 0.42 H new ATOM 0 HG SER A 3 4.274 -1.591 -8.750 1.00 51.10 H new ATOM 53 N ASN A 4 0.713 -0.748 -5.944 1.00 15.42 N ATOM 54 CA ASN A 4 -0.553 -1.462 -5.817 1.00 43.13 C ATOM 55 C ASN A 4 -1.703 -0.491 -5.571 1.00 13.11 C ATOM 56 O ASN A 4 -2.869 -0.828 -5.778 1.00 13.14 O ATOM 57 CB ASN A 4 -0.476 -2.479 -4.677 1.00 71.42 C ATOM 58 CG ASN A 4 0.589 -3.533 -4.913 1.00 74.23 C ATOM 59 OD1 ASN A 4 0.933 -3.839 -6.055 1.00 50.31 O ATOM 60 ND2 ASN A 4 1.115 -4.095 -3.831 1.00 43.43 N ATOM 0 H ASN A 4 1.279 -0.739 -5.095 1.00 15.42 H new ATOM 0 HA ASN A 4 -0.740 -1.989 -6.753 1.00 43.13 H new ATOM 0 HB2 ASN A 4 -0.267 -1.958 -3.743 1.00 71.42 H new ATOM 0 HB3 ASN A 4 -1.445 -2.965 -4.561 1.00 71.42 H new ATOM 0 HD21 ASN A 4 1.835 -4.811 -3.927 1.00 43.43 H new ATOM 0 HD22 ASN A 4 0.799 -3.810 -2.904 1.00 43.43 H new ATOM 67 N PHE A 5 -1.367 0.716 -5.128 1.00 52.24 N ATOM 68 CA PHE A 5 -2.372 1.737 -4.853 1.00 62.32 C ATOM 69 C PHE A 5 -3.076 2.167 -6.137 1.00 3.01 C ATOM 70 O PHE A 5 -4.285 2.398 -6.147 1.00 52.45 O ATOM 71 CB PHE A 5 -1.726 2.950 -4.181 1.00 10.10 C ATOM 72 CG PHE A 5 -2.721 3.949 -3.664 1.00 52.20 C ATOM 73 CD1 PHE A 5 -3.566 3.626 -2.614 1.00 70.24 C ATOM 74 CD2 PHE A 5 -2.812 5.212 -4.227 1.00 64.11 C ATOM 75 CE1 PHE A 5 -4.483 4.543 -2.137 1.00 52.25 C ATOM 76 CE2 PHE A 5 -3.727 6.134 -3.754 1.00 64.30 C ATOM 77 CZ PHE A 5 -4.563 5.799 -2.707 1.00 63.01 C ATOM 0 H PHE A 5 -0.407 1.011 -4.952 1.00 52.24 H new ATOM 0 HA PHE A 5 -3.114 1.309 -4.179 1.00 62.32 H new ATOM 0 HB2 PHE A 5 -1.103 2.608 -3.354 1.00 10.10 H new ATOM 0 HB3 PHE A 5 -1.066 3.443 -4.895 1.00 10.10 H new ATOM 0 HD1 PHE A 5 -3.507 2.646 -2.163 1.00 70.24 H new ATOM 0 HD2 PHE A 5 -2.160 5.479 -5.045 1.00 64.11 H new ATOM 0 HE1 PHE A 5 -5.137 4.278 -1.319 1.00 52.25 H new ATOM 0 HE2 PHE A 5 -3.788 7.115 -4.202 1.00 64.30 H new ATOM 0 HZ PHE A 5 -5.278 6.518 -2.334 1.00 63.01 H new ATOM 87 N HIS A 6 -2.310 2.273 -7.218 1.00 25.10 N ATOM 88 CA HIS A 6 -2.859 2.675 -8.508 1.00 2.42 C ATOM 89 C HIS A 6 -3.977 1.732 -8.940 1.00 51.04 C ATOM 90 O HIS A 6 -5.108 2.147 -9.197 1.00 65.22 O ATOM 91 CB HIS A 6 -1.758 2.701 -9.569 1.00 33.10 C ATOM 92 CG HIS A 6 -1.134 4.050 -9.752 1.00 51.03 C ATOM 93 ND1 HIS A 6 0.223 4.237 -9.906 1.00 24.41 N ATOM 94 CD2 HIS A 6 -1.690 5.283 -9.808 1.00 35.32 C ATOM 95 CE1 HIS A 6 0.475 5.526 -10.046 1.00 63.23 C ATOM 96 NE2 HIS A 6 -0.669 6.182 -9.991 1.00 14.41 N ATOM 0 H HIS A 6 -1.307 2.086 -7.226 1.00 25.10 H new ATOM 0 HA HIS A 6 -3.274 3.677 -8.402 1.00 2.42 H new ATOM 0 HB2 HIS A 6 -0.983 1.986 -9.294 1.00 33.10 H new ATOM 0 HB3 HIS A 6 -2.174 2.370 -10.521 1.00 33.10 H new ATOM 0 HD2 HIS A 6 -2.741 5.516 -9.724 1.00 35.32 H new ATOM 0 HE1 HIS A 6 1.451 5.968 -10.182 1.00 63.23 H new ATOM 0 HE2 HIS A 6 -0.777 7.193 -10.071 1.00 14.41 H new ATOM 104 N PRO A 7 -3.656 0.432 -9.024 1.00 55.32 N ATOM 105 CA PRO A 7 -4.620 -0.597 -9.426 1.00 14.52 C ATOM 106 C PRO A 7 -5.694 -0.829 -8.369 1.00 14.04 C ATOM 107 O PRO A 7 -6.791 -1.297 -8.676 1.00 35.22 O ATOM 108 CB PRO A 7 -3.755 -1.848 -9.593 1.00 4.24 C ATOM 109 CG PRO A 7 -2.579 -1.616 -8.708 1.00 44.51 C ATOM 110 CD PRO A 7 -2.328 -0.133 -8.733 1.00 34.03 C ATOM 0 HA PRO A 7 -5.164 -0.316 -10.327 1.00 14.52 H new ATOM 0 HB2 PRO A 7 -4.298 -2.747 -9.302 1.00 4.24 H new ATOM 0 HB3 PRO A 7 -3.449 -1.982 -10.631 1.00 4.24 H new ATOM 0 HG2 PRO A 7 -2.780 -1.961 -7.694 1.00 44.51 H new ATOM 0 HG3 PRO A 7 -1.708 -2.165 -9.065 1.00 44.51 H new ATOM 0 HD2 PRO A 7 -1.939 0.225 -7.780 1.00 34.03 H new ATOM 0 HD3 PRO A 7 -1.599 0.139 -9.497 1.00 34.03 H new ATOM 118 N LEU A 8 -5.373 -0.499 -7.123 1.00 3.23 N ATOM 119 CA LEU A 8 -6.311 -0.671 -6.019 1.00 60.20 C ATOM 120 C LEU A 8 -7.297 0.491 -5.956 1.00 74.55 C ATOM 121 O LEU A 8 -8.404 0.351 -5.436 1.00 62.11 O ATOM 122 CB LEU A 8 -5.555 -0.785 -4.694 1.00 60.01 C ATOM 123 CG LEU A 8 -6.413 -1.017 -3.450 1.00 3.03 C ATOM 124 CD1 LEU A 8 -6.968 0.300 -2.931 1.00 54.33 C ATOM 125 CD2 LEU A 8 -7.541 -1.991 -3.754 1.00 34.21 C ATOM 0 H LEU A 8 -4.470 -0.111 -6.852 1.00 3.23 H new ATOM 0 HA LEU A 8 -6.871 -1.590 -6.191 1.00 60.20 H new ATOM 0 HB2 LEU A 8 -4.840 -1.604 -4.776 1.00 60.01 H new ATOM 0 HB3 LEU A 8 -4.978 0.128 -4.548 1.00 60.01 H new ATOM 0 HG LEU A 8 -5.783 -1.453 -2.674 1.00 3.03 H new ATOM 0 HD11 LEU A 8 -7.576 0.115 -2.045 1.00 54.33 H new ATOM 0 HD12 LEU A 8 -6.144 0.966 -2.673 1.00 54.33 H new ATOM 0 HD13 LEU A 8 -7.582 0.765 -3.702 1.00 54.33 H new ATOM 0 HD21 LEU A 8 -8.141 -2.144 -2.857 1.00 34.21 H new ATOM 0 HD22 LEU A 8 -8.170 -1.584 -4.546 1.00 34.21 H new ATOM 0 HD23 LEU A 8 -7.122 -2.944 -4.077 1.00 34.21 H new ATOM 137 N ALA A 9 -6.889 1.636 -6.492 1.00 53.24 N ATOM 138 CA ALA A 9 -7.739 2.821 -6.501 1.00 64.34 C ATOM 139 C ALA A 9 -9.036 2.560 -7.260 1.00 2.55 C ATOM 140 O ALA A 9 -10.110 2.981 -6.832 1.00 55.03 O ATOM 141 CB ALA A 9 -6.995 3.999 -7.113 1.00 22.21 C ATOM 0 H ALA A 9 -5.975 1.769 -6.926 1.00 53.24 H new ATOM 0 HA ALA A 9 -7.995 3.063 -5.469 1.00 64.34 H new ATOM 0 HB1 ALA A 9 -7.641 4.877 -7.113 1.00 22.21 H new ATOM 0 HB2 ALA A 9 -6.100 4.208 -6.527 1.00 22.21 H new ATOM 0 HB3 ALA A 9 -6.711 3.757 -8.137 1.00 22.21 H new ATOM 147 N ALA A 10 -8.928 1.865 -8.387 1.00 5.20 N ATOM 148 CA ALA A 10 -10.092 1.548 -9.204 1.00 14.12 C ATOM 149 C ALA A 10 -11.072 0.662 -8.442 1.00 15.52 C ATOM 150 O ALA A 10 -12.282 0.887 -8.475 1.00 52.51 O ATOM 151 CB ALA A 10 -9.662 0.871 -10.497 1.00 1.43 C ATOM 0 H ALA A 10 -8.045 1.510 -8.755 1.00 5.20 H new ATOM 0 HA ALA A 10 -10.599 2.482 -9.447 1.00 14.12 H new ATOM 0 HB1 ALA A 10 -10.542 0.640 -11.097 1.00 1.43 H new ATOM 0 HB2 ALA A 10 -9.006 1.538 -11.056 1.00 1.43 H new ATOM 0 HB3 ALA A 10 -9.129 -0.051 -10.265 1.00 1.43 H new ATOM 157 N SER A 11 -10.542 -0.345 -7.756 1.00 74.54 N ATOM 158 CA SER A 11 -11.371 -1.268 -6.990 1.00 35.04 C ATOM 159 C SER A 11 -12.097 -0.539 -5.863 1.00 4.52 C ATOM 160 O SER A 11 -13.294 -0.731 -5.653 1.00 14.21 O ATOM 161 CB SER A 11 -10.516 -2.398 -6.413 1.00 44.34 C ATOM 162 OG SER A 11 -9.971 -3.202 -7.445 1.00 73.21 O ATOM 0 H SER A 11 -9.542 -0.543 -7.715 1.00 74.54 H new ATOM 0 HA SER A 11 -12.115 -1.693 -7.664 1.00 35.04 H new ATOM 0 HB2 SER A 11 -9.710 -1.978 -5.811 1.00 44.34 H new ATOM 0 HB3 SER A 11 -11.122 -3.014 -5.749 1.00 44.34 H new ATOM 0 HG SER A 11 -9.427 -3.916 -7.051 1.00 73.21 H new ATOM 168 N PHE A 12 -11.361 0.300 -5.140 1.00 33.11 N ATOM 169 CA PHE A 12 -11.933 1.058 -4.033 1.00 44.42 C ATOM 170 C PHE A 12 -12.865 2.152 -4.547 1.00 65.11 C ATOM 171 O PHE A 12 -13.797 2.563 -3.856 1.00 2.05 O ATOM 172 CB PHE A 12 -10.821 1.678 -3.184 1.00 23.20 C ATOM 173 CG PHE A 12 -10.320 0.770 -2.097 1.00 71.12 C ATOM 174 CD1 PHE A 12 -10.230 -0.597 -2.305 1.00 32.02 C ATOM 175 CD2 PHE A 12 -9.940 1.283 -0.868 1.00 1.53 C ATOM 176 CE1 PHE A 12 -9.770 -1.435 -1.307 1.00 24.31 C ATOM 177 CE2 PHE A 12 -9.478 0.450 0.134 1.00 52.34 C ATOM 178 CZ PHE A 12 -9.394 -0.911 -0.086 1.00 11.13 C ATOM 0 H PHE A 12 -10.369 0.472 -5.301 1.00 33.11 H new ATOM 0 HA PHE A 12 -12.513 0.371 -3.416 1.00 44.42 H new ATOM 0 HB2 PHE A 12 -9.988 1.949 -3.833 1.00 23.20 H new ATOM 0 HB3 PHE A 12 -11.189 2.601 -2.735 1.00 23.20 H new ATOM 0 HD1 PHE A 12 -10.523 -1.012 -3.258 1.00 32.02 H new ATOM 0 HD2 PHE A 12 -10.005 2.346 -0.690 1.00 1.53 H new ATOM 0 HE1 PHE A 12 -9.705 -2.499 -1.482 1.00 24.31 H new ATOM 0 HE2 PHE A 12 -9.183 0.863 1.087 1.00 52.34 H new ATOM 0 HZ PHE A 12 -9.035 -1.564 0.696 1.00 11.13 H new ATOM 188 N ILE A 13 -12.605 2.618 -5.764 1.00 10.42 N ATOM 189 CA ILE A 13 -13.420 3.663 -6.371 1.00 12.33 C ATOM 190 C ILE A 13 -14.753 3.106 -6.860 1.00 2.52 C ATOM 191 O ILE A 13 -15.797 3.740 -6.705 1.00 31.34 O ATOM 192 CB ILE A 13 -12.691 4.331 -7.552 1.00 13.45 C ATOM 193 CG1 ILE A 13 -11.714 5.393 -7.042 1.00 32.45 C ATOM 194 CG2 ILE A 13 -13.696 4.947 -8.514 1.00 2.31 C ATOM 195 CD1 ILE A 13 -12.391 6.552 -6.345 1.00 10.14 C ATOM 0 H ILE A 13 -11.837 2.289 -6.349 1.00 10.42 H new ATOM 0 HA ILE A 13 -13.602 4.410 -5.598 1.00 12.33 H new ATOM 0 HB ILE A 13 -12.124 3.570 -8.087 1.00 13.45 H new ATOM 0 HG12 ILE A 13 -11.010 4.926 -6.353 1.00 32.45 H new ATOM 0 HG13 ILE A 13 -11.133 5.774 -7.882 1.00 32.45 H new ATOM 0 HG21 ILE A 13 -13.166 5.415 -9.343 1.00 2.31 H new ATOM 0 HG22 ILE A 13 -14.356 4.169 -8.898 1.00 2.31 H new ATOM 0 HG23 ILE A 13 -14.287 5.699 -7.991 1.00 2.31 H new ATOM 0 HD11 ILE A 13 -11.638 7.265 -6.010 1.00 10.14 H new ATOM 0 HD12 ILE A 13 -13.074 7.044 -7.037 1.00 10.14 H new ATOM 0 HD13 ILE A 13 -12.949 6.183 -5.485 1.00 10.14 H new ATOM 207 N VAL A 14 -14.710 1.916 -7.450 1.00 43.44 N ATOM 208 CA VAL A 14 -15.914 1.272 -7.960 1.00 31.30 C ATOM 209 C VAL A 14 -16.804 0.791 -6.820 1.00 34.23 C ATOM 210 O VAL A 14 -18.004 0.584 -7.001 1.00 34.45 O ATOM 211 CB VAL A 14 -15.570 0.076 -8.867 1.00 65.32 C ATOM 212 CG1 VAL A 14 -16.838 -0.599 -9.367 1.00 51.51 C ATOM 213 CG2 VAL A 14 -14.700 0.524 -10.032 1.00 2.11 C ATOM 0 H VAL A 14 -13.854 1.378 -7.587 1.00 43.44 H new ATOM 0 HA VAL A 14 -16.449 2.020 -8.545 1.00 31.30 H new ATOM 0 HB VAL A 14 -15.008 -0.651 -8.281 1.00 65.32 H new ATOM 0 HG11 VAL A 14 -16.574 -1.442 -10.006 1.00 51.51 H new ATOM 0 HG12 VAL A 14 -17.419 -0.957 -8.517 1.00 51.51 H new ATOM 0 HG13 VAL A 14 -17.431 0.117 -9.937 1.00 51.51 H new ATOM 0 HG21 VAL A 14 -14.466 -0.334 -10.663 1.00 2.11 H new ATOM 0 HG22 VAL A 14 -15.234 1.271 -10.619 1.00 2.11 H new ATOM 0 HG23 VAL A 14 -13.775 0.956 -9.650 1.00 2.11 H new ATOM 223 N ARG A 15 -16.209 0.615 -5.645 1.00 4.43 N ATOM 224 CA ARG A 15 -16.948 0.158 -4.474 1.00 44.01 C ATOM 225 C ARG A 15 -17.687 1.317 -3.811 1.00 24.42 C ATOM 226 O ARG A 15 -18.818 1.162 -3.350 1.00 73.43 O ATOM 227 CB ARG A 15 -15.998 -0.497 -3.469 1.00 73.54 C ATOM 228 CG ARG A 15 -15.839 0.290 -2.179 1.00 62.21 C ATOM 229 CD ARG A 15 -14.898 -0.411 -1.211 1.00 72.25 C ATOM 230 NE ARG A 15 -15.616 -1.016 -0.092 1.00 65.35 N ATOM 231 CZ ARG A 15 -16.059 -0.329 0.954 1.00 3.12 C ATOM 232 NH1 ARG A 15 -15.860 0.980 1.025 1.00 44.05 N ATOM 233 NH2 ARG A 15 -16.703 -0.951 1.933 1.00 12.23 N ATOM 0 H ARG A 15 -15.217 0.782 -5.478 1.00 4.43 H new ATOM 0 HA ARG A 15 -17.682 -0.578 -4.803 1.00 44.01 H new ATOM 0 HB2 ARG A 15 -16.365 -1.496 -3.232 1.00 73.54 H new ATOM 0 HB3 ARG A 15 -15.019 -0.619 -3.933 1.00 73.54 H new ATOM 0 HG2 ARG A 15 -15.456 1.286 -2.404 1.00 62.21 H new ATOM 0 HG3 ARG A 15 -16.814 0.422 -1.709 1.00 62.21 H new ATOM 0 HD2 ARG A 15 -14.339 -1.181 -1.742 1.00 72.25 H new ATOM 0 HD3 ARG A 15 -14.170 0.305 -0.830 1.00 72.25 H new ATOM 0 HE ARG A 15 -15.786 -2.021 -0.116 1.00 65.35 H new ATOM 0 HH11 ARG A 15 -15.365 1.462 0.275 1.00 44.05 H new ATOM 0 HH12 ARG A 15 -16.202 1.505 1.830 1.00 44.05 H new ATOM 0 HH21 ARG A 15 -16.858 -1.958 1.882 1.00 12.23 H new ATOM 0 HH22 ARG A 15 -17.043 -0.422 2.736 1.00 12.23 H new ATOM 247 N CYS A 16 -17.039 2.476 -3.765 1.00 73.44 N ATOM 248 CA CYS A 16 -17.634 3.660 -3.157 1.00 53.31 C ATOM 249 C CYS A 16 -18.510 4.405 -4.160 1.00 30.33 C ATOM 250 O CYS A 16 -19.539 4.975 -3.797 1.00 63.33 O ATOM 251 CB CYS A 16 -16.542 4.590 -2.627 1.00 1.12 C ATOM 252 SG CYS A 16 -15.480 3.840 -1.370 1.00 61.24 S ATOM 0 H CYS A 16 -16.102 2.621 -4.141 1.00 73.44 H new ATOM 0 HA CYS A 16 -18.260 3.335 -2.326 1.00 53.31 H new ATOM 0 HB2 CYS A 16 -15.923 4.918 -3.462 1.00 1.12 H new ATOM 0 HB3 CYS A 16 -17.010 5.481 -2.208 1.00 1.12 H new ATOM 0 HG CYS A 16 -14.534 3.162 -1.949 1.00 61.24 H new ATOM 258 N ALA A 17 -18.094 4.396 -5.422 1.00 3.32 N ATOM 259 CA ALA A 17 -18.840 5.070 -6.477 1.00 11.21 C ATOM 260 C ALA A 17 -20.228 4.460 -6.643 1.00 41.30 C ATOM 261 O ALA A 17 -21.205 5.171 -6.882 1.00 64.34 O ATOM 262 CB ALA A 17 -18.073 5.007 -7.789 1.00 60.43 C ATOM 0 H ALA A 17 -17.244 3.929 -5.739 1.00 3.32 H new ATOM 0 HA ALA A 17 -18.963 6.115 -6.191 1.00 11.21 H new ATOM 0 HB1 ALA A 17 -18.642 5.514 -8.568 1.00 60.43 H new ATOM 0 HB2 ALA A 17 -17.106 5.496 -7.669 1.00 60.43 H new ATOM 0 HB3 ALA A 17 -17.920 3.965 -8.071 1.00 60.43 H new ATOM 268 N PHE A 18 -20.308 3.140 -6.515 1.00 50.04 N ATOM 269 CA PHE A 18 -21.577 2.434 -6.653 1.00 44.22 C ATOM 270 C PHE A 18 -22.461 2.662 -5.431 1.00 54.21 C ATOM 271 O PHE A 18 -23.677 2.807 -5.551 1.00 54.04 O ATOM 272 CB PHE A 18 -21.333 0.936 -6.848 1.00 4.31 C ATOM 273 CG PHE A 18 -22.473 0.225 -7.519 1.00 10.51 C ATOM 274 CD1 PHE A 18 -22.650 0.312 -8.890 1.00 63.05 C ATOM 275 CD2 PHE A 18 -23.368 -0.530 -6.778 1.00 40.43 C ATOM 276 CE1 PHE A 18 -23.699 -0.341 -9.510 1.00 43.51 C ATOM 277 CE2 PHE A 18 -24.419 -1.185 -7.393 1.00 3.25 C ATOM 278 CZ PHE A 18 -24.584 -1.091 -8.760 1.00 45.25 C ATOM 0 H PHE A 18 -19.510 2.537 -6.316 1.00 50.04 H new ATOM 0 HA PHE A 18 -22.090 2.828 -7.530 1.00 44.22 H new ATOM 0 HB2 PHE A 18 -20.429 0.798 -7.441 1.00 4.31 H new ATOM 0 HB3 PHE A 18 -21.150 0.476 -5.877 1.00 4.31 H new ATOM 0 HD1 PHE A 18 -21.961 0.897 -9.481 1.00 63.05 H new ATOM 0 HD2 PHE A 18 -23.243 -0.608 -5.708 1.00 40.43 H new ATOM 0 HE1 PHE A 18 -23.826 -0.265 -10.580 1.00 43.51 H new ATOM 0 HE2 PHE A 18 -25.110 -1.770 -6.804 1.00 3.25 H new ATOM 0 HZ PHE A 18 -25.404 -1.603 -9.242 1.00 45.25 H new ATOM 288 N GLU A 19 -21.841 2.692 -4.256 1.00 2.02 N ATOM 289 CA GLU A 19 -22.572 2.901 -3.012 1.00 31.23 C ATOM 290 C GLU A 19 -22.909 4.377 -2.820 1.00 32.32 C ATOM 291 O GLU A 19 -23.890 4.720 -2.159 1.00 53.25 O ATOM 292 CB GLU A 19 -21.754 2.394 -1.822 1.00 42.40 C ATOM 293 CG GLU A 19 -22.243 2.915 -0.481 1.00 72.00 C ATOM 294 CD GLU A 19 -22.092 1.895 0.631 1.00 4.31 C ATOM 295 OE1 GLU A 19 -20.955 1.710 1.115 1.00 40.54 O ATOM 296 OE2 GLU A 19 -23.108 1.282 1.017 1.00 15.45 O ATOM 0 H GLU A 19 -20.835 2.574 -4.139 1.00 2.02 H new ATOM 0 HA GLU A 19 -23.504 2.338 -3.069 1.00 31.23 H new ATOM 0 HB2 GLU A 19 -21.782 1.304 -1.811 1.00 42.40 H new ATOM 0 HB3 GLU A 19 -20.712 2.685 -1.957 1.00 42.40 H new ATOM 0 HG2 GLU A 19 -21.687 3.816 -0.221 1.00 72.00 H new ATOM 0 HG3 GLU A 19 -23.291 3.201 -0.567 1.00 72.00 H new ATOM 303 N HIS A 20 -22.088 5.246 -3.401 1.00 74.45 N ATOM 304 CA HIS A 20 -22.299 6.685 -3.295 1.00 42.01 C ATOM 305 C HIS A 20 -23.519 7.117 -4.103 1.00 30.13 C ATOM 306 O HIS A 20 -24.257 8.015 -3.698 1.00 34.32 O ATOM 307 CB HIS A 20 -21.060 7.440 -3.778 1.00 21.21 C ATOM 308 CG HIS A 20 -21.147 8.922 -3.580 1.00 64.12 C ATOM 309 ND1 HIS A 20 -21.291 9.509 -2.341 1.00 35.43 N ATOM 310 CD2 HIS A 20 -21.106 9.938 -4.473 1.00 53.14 C ATOM 311 CE1 HIS A 20 -21.338 10.821 -2.480 1.00 53.43 C ATOM 312 NE2 HIS A 20 -21.228 11.108 -3.765 1.00 4.11 N ATOM 0 H HIS A 20 -21.271 4.979 -3.950 1.00 74.45 H new ATOM 0 HA HIS A 20 -22.476 6.925 -2.247 1.00 42.01 H new ATOM 0 HB2 HIS A 20 -20.185 7.062 -3.249 1.00 21.21 H new ATOM 0 HB3 HIS A 20 -20.907 7.231 -4.837 1.00 21.21 H new ATOM 0 HD2 HIS A 20 -20.997 9.846 -5.544 1.00 53.14 H new ATOM 0 HE1 HIS A 20 -21.448 11.538 -1.680 1.00 53.43 H new ATOM 0 HE2 HIS A 20 -21.233 12.046 -4.166 1.00 4.11 H new ATOM 320 N SER A 21 -23.724 6.472 -5.247 1.00 1.21 N ATOM 321 CA SER A 21 -24.852 6.793 -6.114 1.00 22.13 C ATOM 322 C SER A 21 -26.113 6.067 -5.655 1.00 61.11 C ATOM 323 O SER A 21 -27.220 6.593 -5.765 1.00 53.54 O ATOM 324 CB SER A 21 -24.532 6.418 -7.562 1.00 50.01 C ATOM 325 OG SER A 21 -23.315 7.008 -7.985 1.00 10.32 O ATOM 0 H SER A 21 -23.124 5.724 -5.595 1.00 1.21 H new ATOM 0 HA SER A 21 -25.030 7.867 -6.055 1.00 22.13 H new ATOM 0 HB2 SER A 21 -24.465 5.334 -7.654 1.00 50.01 H new ATOM 0 HB3 SER A 21 -25.343 6.744 -8.213 1.00 50.01 H new ATOM 0 HG SER A 21 -22.562 6.469 -7.664 1.00 10.32 H new ATOM 331 N ARG A 22 -25.936 4.854 -5.140 1.00 40.54 N ATOM 332 CA ARG A 22 -27.059 4.055 -4.666 1.00 23.41 C ATOM 333 C ARG A 22 -27.855 4.810 -3.606 1.00 23.03 C ATOM 334 O ARG A 22 -29.086 4.789 -3.607 1.00 63.04 O ATOM 335 CB ARG A 22 -26.560 2.726 -4.095 1.00 34.15 C ATOM 336 CG ARG A 22 -27.572 1.597 -4.206 1.00 52.23 C ATOM 337 CD ARG A 22 -27.090 0.344 -3.492 1.00 14.44 C ATOM 338 NE ARG A 22 -28.151 -0.651 -3.356 1.00 42.43 N ATOM 339 CZ ARG A 22 -27.954 -1.873 -2.876 1.00 34.33 C ATOM 340 NH1 ARG A 22 -26.744 -2.250 -2.486 1.00 51.42 N ATOM 341 NH2 ARG A 22 -28.970 -2.722 -2.783 1.00 61.44 N ATOM 0 H ARG A 22 -25.026 4.404 -5.041 1.00 40.54 H new ATOM 0 HA ARG A 22 -27.715 3.856 -5.513 1.00 23.41 H new ATOM 0 HB2 ARG A 22 -25.647 2.437 -4.615 1.00 34.15 H new ATOM 0 HB3 ARG A 22 -26.298 2.866 -3.046 1.00 34.15 H new ATOM 0 HG2 ARG A 22 -28.523 1.916 -3.780 1.00 52.23 H new ATOM 0 HG3 ARG A 22 -27.753 1.371 -5.257 1.00 52.23 H new ATOM 0 HD2 ARG A 22 -26.255 -0.089 -4.043 1.00 14.44 H new ATOM 0 HD3 ARG A 22 -26.715 0.611 -2.504 1.00 14.44 H new ATOM 0 HE ARG A 22 -29.094 -0.393 -3.646 1.00 42.43 H new ATOM 0 HH11 ARG A 22 -25.961 -1.600 -2.554 1.00 51.42 H new ATOM 0 HH12 ARG A 22 -26.597 -3.190 -2.118 1.00 51.42 H new ATOM 0 HH21 ARG A 22 -29.903 -2.436 -3.080 1.00 61.44 H new ATOM 0 HH22 ARG A 22 -28.818 -3.661 -2.414 1.00 61.44 H new ATOM 355 N ARG A 23 -27.143 5.476 -2.702 1.00 34.43 N ATOM 356 CA ARG A 23 -27.783 6.236 -1.635 1.00 33.12 C ATOM 357 C ARG A 23 -28.719 7.296 -2.209 1.00 21.15 C ATOM 358 O ARG A 23 -29.705 7.676 -1.577 1.00 0.21 O ATOM 359 CB ARG A 23 -26.728 6.898 -0.748 1.00 5.32 C ATOM 360 CG ARG A 23 -27.236 8.125 -0.008 1.00 71.02 C ATOM 361 CD ARG A 23 -26.498 8.329 1.305 1.00 3.43 C ATOM 362 NE ARG A 23 -25.099 8.692 1.096 1.00 4.11 N ATOM 363 CZ ARG A 23 -24.343 9.270 2.023 1.00 24.31 C ATOM 364 NH1 ARG A 23 -24.848 9.548 3.217 1.00 53.34 N ATOM 365 NH2 ARG A 23 -23.078 9.569 1.757 1.00 4.41 N ATOM 0 H ARG A 23 -26.124 5.504 -2.687 1.00 34.43 H new ATOM 0 HA ARG A 23 -28.372 5.544 -1.033 1.00 33.12 H new ATOM 0 HB2 ARG A 23 -26.368 6.170 -0.022 1.00 5.32 H new ATOM 0 HB3 ARG A 23 -25.875 7.183 -1.364 1.00 5.32 H new ATOM 0 HG2 ARG A 23 -27.113 9.007 -0.637 1.00 71.02 H new ATOM 0 HG3 ARG A 23 -28.303 8.018 0.186 1.00 71.02 H new ATOM 0 HD2 ARG A 23 -26.993 9.111 1.881 1.00 3.43 H new ATOM 0 HD3 ARG A 23 -26.551 7.415 1.896 1.00 3.43 H new ATOM 0 HE ARG A 23 -24.679 8.491 0.188 1.00 4.11 H new ATOM 0 HH11 ARG A 23 -25.820 9.318 3.426 1.00 53.34 H new ATOM 0 HH12 ARG A 23 -24.265 9.992 3.927 1.00 53.34 H new ATOM 0 HH21 ARG A 23 -22.685 9.355 0.840 1.00 4.41 H new ATOM 0 HH22 ARG A 23 -22.498 10.013 2.469 1.00 4.41 H new