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 X(o=0,f=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.225 USER MOD Single : A 20 HIS : no HD1:sc= -0.577 K(o=-0.58,f=-1.7) USER MOD Single : A 21 SER OG : rot 81:sc= 0.437 USER MOD ----------------------------------------------------------------- ATOM 18 N ARG A 2 2.406 1.835 -2.798 1.00 24.22 N ATOM 19 CA ARG A 2 1.994 2.852 -3.757 1.00 1.51 C ATOM 20 C ARG A 2 1.709 2.231 -5.121 1.00 23.41 C ATOM 21 O ARG A 2 0.736 2.586 -5.785 1.00 50.13 O ATOM 22 CB ARG A 2 3.076 3.926 -3.890 1.00 15.32 C ATOM 23 CG ARG A 2 3.667 4.363 -2.559 1.00 53.35 C ATOM 24 CD ARG A 2 5.133 4.740 -2.699 1.00 3.44 C ATOM 25 NE ARG A 2 5.305 6.140 -3.078 1.00 51.13 N ATOM 26 CZ ARG A 2 6.490 6.728 -3.201 1.00 54.32 C ATOM 27 NH1 ARG A 2 7.601 6.041 -2.976 1.00 0.41 N ATOM 28 NH2 ARG A 2 6.564 8.006 -3.551 1.00 2.23 N ATOM 0 HA ARG A 2 1.077 3.312 -3.388 1.00 1.51 H new ATOM 0 HB2 ARG A 2 3.876 3.547 -4.526 1.00 15.32 H new ATOM 0 HB3 ARG A 2 2.653 4.796 -4.393 1.00 15.32 H new ATOM 0 HG2 ARG A 2 3.106 5.214 -2.172 1.00 53.35 H new ATOM 0 HG3 ARG A 2 3.565 3.557 -1.832 1.00 53.35 H new ATOM 0 HD2 ARG A 2 5.647 4.554 -1.756 1.00 3.44 H new ATOM 0 HD3 ARG A 2 5.601 4.102 -3.448 1.00 3.44 H new ATOM 0 HE ARG A 2 4.470 6.697 -3.258 1.00 51.13 H new ATOM 0 HH11 ARG A 2 7.547 5.058 -2.708 1.00 0.41 H new ATOM 0 HH12 ARG A 2 8.509 6.495 -3.071 1.00 0.41 H new ATOM 0 HH21 ARG A 2 5.711 8.537 -3.726 1.00 2.23 H new ATOM 0 HH22 ARG A 2 7.474 8.457 -3.645 1.00 2.23 H new ATOM 42 N SER A 3 2.566 1.301 -5.532 1.00 74.20 N ATOM 43 CA SER A 3 2.409 0.632 -6.819 1.00 12.45 C ATOM 44 C SER A 3 1.064 -0.084 -6.898 1.00 24.51 C ATOM 45 O SER A 3 0.403 -0.073 -7.935 1.00 12.30 O ATOM 46 CB SER A 3 3.546 -0.366 -7.040 1.00 61.52 C ATOM 47 OG SER A 3 3.592 -0.796 -8.390 1.00 10.11 O ATOM 0 H SER A 3 3.376 0.994 -4.993 1.00 74.20 H new ATOM 0 HA SER A 3 2.444 1.390 -7.602 1.00 12.45 H new ATOM 0 HB2 SER A 3 4.496 0.095 -6.769 1.00 61.52 H new ATOM 0 HB3 SER A 3 3.411 -1.227 -6.385 1.00 61.52 H new ATOM 0 HG SER A 3 4.328 -1.432 -8.506 1.00 10.11 H new ATOM 53 N ASN A 4 0.667 -0.708 -5.794 1.00 24.35 N ATOM 54 CA ASN A 4 -0.598 -1.432 -5.737 1.00 43.30 C ATOM 55 C ASN A 4 -1.761 -0.475 -5.495 1.00 10.14 C ATOM 56 O ASN A 4 -2.918 -0.808 -5.754 1.00 25.44 O ATOM 57 CB ASN A 4 -0.555 -2.490 -4.633 1.00 61.42 C ATOM 58 CG ASN A 4 0.522 -3.532 -4.872 1.00 55.51 C ATOM 59 OD1 ASN A 4 1.466 -3.654 -4.093 1.00 5.35 O ATOM 60 ND2 ASN A 4 0.383 -4.288 -5.955 1.00 32.03 N ATOM 0 H ASN A 4 1.203 -0.727 -4.926 1.00 24.35 H new ATOM 0 HA ASN A 4 -0.750 -1.925 -6.697 1.00 43.30 H new ATOM 0 HB2 ASN A 4 -0.379 -2.003 -3.674 1.00 61.42 H new ATOM 0 HB3 ASN A 4 -1.525 -2.983 -4.568 1.00 61.42 H new ATOM 0 HD21 ASN A 4 1.076 -5.005 -6.169 1.00 32.03 H new ATOM 0 HD22 ASN A 4 -0.417 -4.151 -6.573 1.00 32.03 H new ATOM 67 N PHE A 5 -1.446 0.716 -4.996 1.00 53.24 N ATOM 68 CA PHE A 5 -2.465 1.722 -4.718 1.00 40.05 C ATOM 69 C PHE A 5 -3.126 2.198 -6.009 1.00 20.31 C ATOM 70 O PHE A 5 -4.336 2.425 -6.053 1.00 65.10 O ATOM 71 CB PHE A 5 -1.849 2.912 -3.979 1.00 60.41 C ATOM 72 CG PHE A 5 -2.866 3.888 -3.463 1.00 14.44 C ATOM 73 CD1 PHE A 5 -3.986 3.445 -2.777 1.00 51.43 C ATOM 74 CD2 PHE A 5 -2.703 5.250 -3.663 1.00 31.31 C ATOM 75 CE1 PHE A 5 -4.924 4.342 -2.300 1.00 71.34 C ATOM 76 CE2 PHE A 5 -3.637 6.151 -3.188 1.00 34.41 C ATOM 77 CZ PHE A 5 -4.750 5.696 -2.507 1.00 2.10 C ATOM 0 H PHE A 5 -0.494 1.008 -4.776 1.00 53.24 H new ATOM 0 HA PHE A 5 -3.227 1.266 -4.087 1.00 40.05 H new ATOM 0 HB2 PHE A 5 -1.255 2.542 -3.143 1.00 60.41 H new ATOM 0 HB3 PHE A 5 -1.166 3.432 -4.650 1.00 60.41 H new ATOM 0 HD1 PHE A 5 -4.128 2.387 -2.613 1.00 51.43 H new ATOM 0 HD2 PHE A 5 -1.836 5.611 -4.196 1.00 31.31 H new ATOM 0 HE1 PHE A 5 -5.792 3.984 -1.766 1.00 71.34 H new ATOM 0 HE2 PHE A 5 -3.497 7.210 -3.349 1.00 34.41 H new ATOM 0 HZ PHE A 5 -5.483 6.398 -2.137 1.00 2.10 H new ATOM 87 N HIS A 6 -2.323 2.347 -7.058 1.00 12.02 N ATOM 88 CA HIS A 6 -2.829 2.796 -8.350 1.00 73.21 C ATOM 89 C HIS A 6 -3.928 1.866 -8.856 1.00 31.01 C ATOM 90 O HIS A 6 -5.051 2.287 -9.136 1.00 63.30 O ATOM 91 CB HIS A 6 -1.693 2.864 -9.371 1.00 1.02 C ATOM 92 CG HIS A 6 -1.069 4.221 -9.482 1.00 62.15 C ATOM 93 ND1 HIS A 6 0.243 4.476 -9.144 1.00 64.00 N ATOM 94 CD2 HIS A 6 -1.584 5.401 -9.900 1.00 33.12 C ATOM 95 CE1 HIS A 6 0.508 5.754 -9.347 1.00 15.44 C ATOM 96 NE2 HIS A 6 -0.585 6.338 -9.806 1.00 21.13 N ATOM 0 H HIS A 6 -1.320 2.163 -7.038 1.00 12.02 H new ATOM 0 HA HIS A 6 -3.251 3.793 -8.220 1.00 73.21 H new ATOM 0 HB2 HIS A 6 -0.925 2.141 -9.096 1.00 1.02 H new ATOM 0 HB3 HIS A 6 -2.075 2.568 -10.348 1.00 1.02 H new ATOM 0 HD2 HIS A 6 -2.593 5.573 -10.244 1.00 33.12 H new ATOM 0 HE1 HIS A 6 1.456 6.239 -9.168 1.00 15.44 H new ATOM 0 HE2 HIS A 6 -0.672 7.324 -10.051 1.00 21.13 H new ATOM 104 N PRO A 7 -3.599 0.571 -8.977 1.00 12.31 N ATOM 105 CA PRO A 7 -4.544 -0.445 -9.450 1.00 14.33 C ATOM 106 C PRO A 7 -5.653 -0.720 -8.440 1.00 12.43 C ATOM 107 O PRO A 7 -6.738 -1.178 -8.802 1.00 43.31 O ATOM 108 CB PRO A 7 -3.668 -1.686 -9.633 1.00 72.30 C ATOM 109 CG PRO A 7 -2.524 -1.484 -8.700 1.00 53.23 C ATOM 110 CD PRO A 7 -2.280 -0.001 -8.661 1.00 44.30 C ATOM 0 HA PRO A 7 -5.058 -0.132 -10.359 1.00 14.33 H new ATOM 0 HB2 PRO A 7 -4.217 -2.597 -9.394 1.00 72.30 H new ATOM 0 HB3 PRO A 7 -3.326 -1.781 -10.664 1.00 72.30 H new ATOM 0 HG2 PRO A 7 -2.758 -1.867 -7.707 1.00 53.23 H new ATOM 0 HG3 PRO A 7 -1.638 -2.016 -9.047 1.00 53.23 H new ATOM 0 HD2 PRO A 7 -1.926 0.322 -7.682 1.00 44.30 H new ATOM 0 HD3 PRO A 7 -1.526 0.301 -9.388 1.00 44.30 H new ATOM 118 N LEU A 8 -5.375 -0.437 -7.172 1.00 33.13 N ATOM 119 CA LEU A 8 -6.350 -0.654 -6.108 1.00 53.53 C ATOM 120 C LEU A 8 -7.340 0.505 -6.033 1.00 21.31 C ATOM 121 O LEU A 8 -8.457 0.348 -5.541 1.00 0.52 O ATOM 122 CB LEU A 8 -5.639 -0.820 -4.764 1.00 75.31 C ATOM 123 CG LEU A 8 -6.541 -0.867 -3.530 1.00 4.04 C ATOM 124 CD1 LEU A 8 -5.931 -1.756 -2.457 1.00 2.01 C ATOM 125 CD2 LEU A 8 -6.779 0.536 -2.990 1.00 71.21 C ATOM 0 H LEU A 8 -4.483 -0.057 -6.855 1.00 33.13 H new ATOM 0 HA LEU A 8 -6.902 -1.566 -6.335 1.00 53.53 H new ATOM 0 HB2 LEU A 8 -5.053 -1.738 -4.796 1.00 75.31 H new ATOM 0 HB3 LEU A 8 -4.935 0.003 -4.644 1.00 75.31 H new ATOM 0 HG LEU A 8 -7.502 -1.291 -3.822 1.00 4.04 H new ATOM 0 HD11 LEU A 8 -6.586 -1.778 -1.586 1.00 2.01 H new ATOM 0 HD12 LEU A 8 -5.812 -2.767 -2.847 1.00 2.01 H new ATOM 0 HD13 LEU A 8 -4.957 -1.361 -2.168 1.00 2.01 H new ATOM 0 HD21 LEU A 8 -7.423 0.484 -2.112 1.00 71.21 H new ATOM 0 HD22 LEU A 8 -5.825 0.986 -2.714 1.00 71.21 H new ATOM 0 HD23 LEU A 8 -7.259 1.144 -3.756 1.00 71.21 H new ATOM 137 N ALA A 9 -6.922 1.666 -6.526 1.00 14.11 N ATOM 138 CA ALA A 9 -7.773 2.849 -6.518 1.00 54.42 C ATOM 139 C ALA A 9 -9.061 2.605 -7.298 1.00 21.32 C ATOM 140 O ALA A 9 -10.142 3.008 -6.871 1.00 12.40 O ATOM 141 CB ALA A 9 -7.024 4.042 -7.094 1.00 12.01 C ATOM 0 H ALA A 9 -5.999 1.812 -6.936 1.00 14.11 H new ATOM 0 HA ALA A 9 -8.041 3.066 -5.484 1.00 54.42 H new ATOM 0 HB1 ALA A 9 -7.672 4.919 -7.082 1.00 12.01 H new ATOM 0 HB2 ALA A 9 -6.136 4.239 -6.493 1.00 12.01 H new ATOM 0 HB3 ALA A 9 -6.727 3.824 -8.120 1.00 12.01 H new ATOM 147 N ALA A 10 -8.937 1.942 -8.443 1.00 21.20 N ATOM 148 CA ALA A 10 -10.091 1.643 -9.281 1.00 72.52 C ATOM 149 C ALA A 10 -11.079 0.738 -8.553 1.00 21.54 C ATOM 150 O ALA A 10 -12.288 0.962 -8.594 1.00 14.41 O ATOM 151 CB ALA A 10 -9.644 0.997 -10.585 1.00 1.54 C ATOM 0 H ALA A 10 -8.049 1.602 -8.811 1.00 21.20 H new ATOM 0 HA ALA A 10 -10.597 2.582 -9.507 1.00 72.52 H new ATOM 0 HB1 ALA A 10 -10.517 0.779 -11.201 1.00 1.54 H new ATOM 0 HB2 ALA A 10 -8.983 1.678 -11.121 1.00 1.54 H new ATOM 0 HB3 ALA A 10 -9.112 0.070 -10.368 1.00 1.54 H new ATOM 157 N SER A 11 -10.556 -0.287 -7.887 1.00 4.25 N ATOM 158 CA SER A 11 -11.392 -1.229 -7.152 1.00 53.33 C ATOM 159 C SER A 11 -12.123 -0.530 -6.010 1.00 0.03 C ATOM 160 O SER A 11 -13.321 -0.730 -5.810 1.00 13.34 O ATOM 161 CB SER A 11 -10.543 -2.377 -6.603 1.00 53.13 C ATOM 162 OG SER A 11 -9.996 -3.154 -7.654 1.00 43.01 O ATOM 0 H SER A 11 -9.557 -0.486 -7.841 1.00 4.25 H new ATOM 0 HA SER A 11 -12.133 -1.633 -7.841 1.00 53.33 H new ATOM 0 HB2 SER A 11 -9.739 -1.976 -5.986 1.00 53.13 H new ATOM 0 HB3 SER A 11 -11.154 -3.009 -5.959 1.00 53.13 H new ATOM 0 HG SER A 11 -9.456 -3.880 -7.277 1.00 43.01 H new ATOM 168 N PHE A 12 -11.392 0.291 -5.262 1.00 71.45 N ATOM 169 CA PHE A 12 -11.969 1.019 -4.139 1.00 1.24 C ATOM 170 C PHE A 12 -12.902 2.124 -4.628 1.00 25.55 C ATOM 171 O PHE A 12 -13.836 2.516 -3.928 1.00 43.30 O ATOM 172 CB PHE A 12 -10.861 1.619 -3.270 1.00 34.12 C ATOM 173 CG PHE A 12 -10.261 0.639 -2.303 1.00 34.15 C ATOM 174 CD1 PHE A 12 -9.759 -0.574 -2.747 1.00 11.34 C ATOM 175 CD2 PHE A 12 -10.199 0.930 -0.949 1.00 51.55 C ATOM 176 CE1 PHE A 12 -9.207 -1.477 -1.858 1.00 73.55 C ATOM 177 CE2 PHE A 12 -9.648 0.031 -0.057 1.00 21.34 C ATOM 178 CZ PHE A 12 -9.150 -1.174 -0.512 1.00 74.51 C ATOM 0 H PHE A 12 -10.399 0.468 -5.414 1.00 71.45 H new ATOM 0 HA PHE A 12 -12.549 0.316 -3.542 1.00 1.24 H new ATOM 0 HB2 PHE A 12 -10.074 2.008 -3.916 1.00 34.12 H new ATOM 0 HB3 PHE A 12 -11.264 2.465 -2.714 1.00 34.12 H new ATOM 0 HD1 PHE A 12 -9.800 -0.816 -3.799 1.00 11.34 H new ATOM 0 HD2 PHE A 12 -10.586 1.871 -0.587 1.00 51.55 H new ATOM 0 HE1 PHE A 12 -8.820 -2.420 -2.216 1.00 73.55 H new ATOM 0 HE2 PHE A 12 -9.607 0.270 0.995 1.00 21.34 H new ATOM 0 HZ PHE A 12 -8.717 -1.878 0.183 1.00 74.51 H new ATOM 188 N ILE A 13 -12.640 2.620 -5.832 1.00 74.10 N ATOM 189 CA ILE A 13 -13.456 3.678 -6.415 1.00 1.12 C ATOM 190 C ILE A 13 -14.783 3.130 -6.929 1.00 22.32 C ATOM 191 O ILE A 13 -15.831 3.754 -6.763 1.00 42.03 O ATOM 192 CB ILE A 13 -12.722 4.382 -7.571 1.00 40.42 C ATOM 193 CG1 ILE A 13 -11.749 5.429 -7.024 1.00 50.15 C ATOM 194 CG2 ILE A 13 -13.722 5.026 -8.520 1.00 34.41 C ATOM 195 CD1 ILE A 13 -12.431 6.564 -6.293 1.00 41.34 C ATOM 0 H ILE A 13 -11.870 2.307 -6.423 1.00 74.10 H new ATOM 0 HA ILE A 13 -13.648 4.401 -5.622 1.00 1.12 H new ATOM 0 HB ILE A 13 -12.151 3.637 -8.126 1.00 40.42 H new ATOM 0 HG12 ILE A 13 -11.047 4.942 -6.348 1.00 50.15 H new ATOM 0 HG13 ILE A 13 -11.166 5.838 -7.849 1.00 50.15 H new ATOM 0 HG21 ILE A 13 -13.188 5.520 -9.332 1.00 34.41 H new ATOM 0 HG22 ILE A 13 -14.379 4.260 -8.931 1.00 34.41 H new ATOM 0 HG23 ILE A 13 -14.317 5.761 -7.978 1.00 34.41 H new ATOM 0 HD11 ILE A 13 -11.681 7.268 -5.933 1.00 41.34 H new ATOM 0 HD12 ILE A 13 -13.113 7.076 -6.972 1.00 41.34 H new ATOM 0 HD13 ILE A 13 -12.992 6.167 -5.447 1.00 41.34 H new ATOM 207 N VAL A 14 -14.730 1.957 -7.552 1.00 74.21 N ATOM 208 CA VAL A 14 -15.928 1.322 -8.088 1.00 35.30 C ATOM 209 C VAL A 14 -16.824 0.804 -6.968 1.00 10.31 C ATOM 210 O VAL A 14 -18.022 0.597 -7.163 1.00 22.12 O ATOM 211 CB VAL A 14 -15.572 0.154 -9.027 1.00 34.33 C ATOM 212 CG1 VAL A 14 -16.835 -0.512 -9.554 1.00 4.31 C ATOM 213 CG2 VAL A 14 -14.697 0.639 -10.172 1.00 55.35 C ATOM 0 H VAL A 14 -13.871 1.427 -7.698 1.00 74.21 H new ATOM 0 HA VAL A 14 -16.463 2.084 -8.655 1.00 35.30 H new ATOM 0 HB VAL A 14 -15.009 -0.587 -8.459 1.00 34.33 H new ATOM 0 HG11 VAL A 14 -16.564 -1.335 -10.216 1.00 4.31 H new ATOM 0 HG12 VAL A 14 -17.420 -0.896 -8.718 1.00 4.31 H new ATOM 0 HG13 VAL A 14 -17.428 0.217 -10.106 1.00 4.31 H new ATOM 0 HG21 VAL A 14 -14.455 -0.199 -10.825 1.00 55.35 H new ATOM 0 HG22 VAL A 14 -15.231 1.400 -10.741 1.00 55.35 H new ATOM 0 HG23 VAL A 14 -13.777 1.064 -9.772 1.00 55.35 H new ATOM 223 N ARG A 15 -16.235 0.598 -5.794 1.00 53.34 N ATOM 224 CA ARG A 15 -16.980 0.104 -4.642 1.00 42.24 C ATOM 225 C ARG A 15 -17.730 1.240 -3.952 1.00 62.31 C ATOM 226 O ARG A 15 -18.864 1.066 -3.504 1.00 61.14 O ATOM 227 CB ARG A 15 -16.034 -0.574 -3.650 1.00 21.12 C ATOM 228 CG ARG A 15 -15.887 0.178 -2.337 1.00 35.31 C ATOM 229 CD ARG A 15 -14.950 -0.545 -1.383 1.00 22.24 C ATOM 230 NE ARG A 15 -15.539 -1.777 -0.865 1.00 22.30 N ATOM 231 CZ ARG A 15 -15.112 -2.391 0.233 1.00 32.11 C ATOM 232 NH1 ARG A 15 -14.099 -1.890 0.926 1.00 40.53 N ATOM 233 NH2 ARG A 15 -15.700 -3.509 0.641 1.00 43.23 N ATOM 0 H ARG A 15 -15.245 0.765 -5.616 1.00 53.34 H new ATOM 0 HA ARG A 15 -17.708 -0.626 -4.996 1.00 42.24 H new ATOM 0 HB2 ARG A 15 -16.398 -1.580 -3.444 1.00 21.12 H new ATOM 0 HB3 ARG A 15 -15.052 -0.679 -4.111 1.00 21.12 H new ATOM 0 HG2 ARG A 15 -15.507 1.181 -2.531 1.00 35.31 H new ATOM 0 HG3 ARG A 15 -16.865 0.293 -1.871 1.00 35.31 H new ATOM 0 HD2 ARG A 15 -14.018 -0.778 -1.898 1.00 22.24 H new ATOM 0 HD3 ARG A 15 -14.700 0.114 -0.552 1.00 22.24 H new ATOM 0 HE ARG A 15 -16.321 -2.189 -1.374 1.00 22.30 H new ATOM 0 HH11 ARG A 15 -13.645 -1.031 0.617 1.00 40.53 H new ATOM 0 HH12 ARG A 15 -13.774 -2.364 1.769 1.00 40.53 H new ATOM 0 HH21 ARG A 15 -16.480 -3.897 0.111 1.00 43.23 H new ATOM 0 HH22 ARG A 15 -15.371 -3.980 1.484 1.00 43.23 H new ATOM 247 N CYS A 16 -17.089 2.400 -3.869 1.00 51.43 N ATOM 248 CA CYS A 16 -17.695 3.564 -3.232 1.00 41.43 C ATOM 249 C CYS A 16 -18.567 4.332 -4.220 1.00 51.41 C ATOM 250 O CYS A 16 -19.601 4.887 -3.849 1.00 51.04 O ATOM 251 CB CYS A 16 -16.611 4.484 -2.668 1.00 14.33 C ATOM 252 SG CYS A 16 -15.555 3.704 -1.425 1.00 12.45 S ATOM 0 H CYS A 16 -16.150 2.560 -4.234 1.00 51.43 H new ATOM 0 HA CYS A 16 -18.326 3.213 -2.415 1.00 41.43 H new ATOM 0 HB2 CYS A 16 -15.987 4.838 -3.489 1.00 14.33 H new ATOM 0 HB3 CYS A 16 -17.086 5.360 -2.227 1.00 14.33 H new ATOM 0 HG CYS A 16 -14.611 3.034 -2.016 1.00 12.45 H new ATOM 258 N ALA A 17 -18.142 4.361 -5.479 1.00 4.52 N ATOM 259 CA ALA A 17 -18.884 5.061 -6.520 1.00 42.10 C ATOM 260 C ALA A 17 -20.267 4.450 -6.713 1.00 73.43 C ATOM 261 O ALA A 17 -21.246 5.162 -6.940 1.00 22.24 O ATOM 262 CB ALA A 17 -18.107 5.038 -7.828 1.00 40.01 C ATOM 0 H ALA A 17 -17.287 3.908 -5.803 1.00 4.52 H new ATOM 0 HA ALA A 17 -19.014 6.097 -6.206 1.00 42.10 H new ATOM 0 HB1 ALA A 17 -18.673 5.564 -8.597 1.00 40.01 H new ATOM 0 HB2 ALA A 17 -17.143 5.528 -7.687 1.00 40.01 H new ATOM 0 HB3 ALA A 17 -17.947 4.005 -8.138 1.00 40.01 H new ATOM 268 N PHE A 18 -20.342 3.126 -6.623 1.00 62.24 N ATOM 269 CA PHE A 18 -21.606 2.418 -6.790 1.00 41.12 C ATOM 270 C PHE A 18 -22.500 2.608 -5.569 1.00 35.53 C ATOM 271 O PHE A 18 -23.716 2.750 -5.694 1.00 33.13 O ATOM 272 CB PHE A 18 -21.353 0.927 -7.025 1.00 51.51 C ATOM 273 CG PHE A 18 -22.486 0.230 -7.723 1.00 45.11 C ATOM 274 CD1 PHE A 18 -22.744 0.471 -9.063 1.00 31.21 C ATOM 275 CD2 PHE A 18 -23.291 -0.666 -7.040 1.00 20.53 C ATOM 276 CE1 PHE A 18 -23.786 -0.169 -9.707 1.00 51.02 C ATOM 277 CE2 PHE A 18 -24.334 -1.310 -7.679 1.00 12.30 C ATOM 278 CZ PHE A 18 -24.581 -1.061 -9.015 1.00 32.22 C ATOM 0 H PHE A 18 -19.542 2.522 -6.435 1.00 62.24 H new ATOM 0 HA PHE A 18 -22.115 2.834 -7.660 1.00 41.12 H new ATOM 0 HB2 PHE A 18 -20.445 0.809 -7.616 1.00 51.51 H new ATOM 0 HB3 PHE A 18 -21.174 0.441 -6.066 1.00 51.51 H new ATOM 0 HD1 PHE A 18 -22.124 1.166 -9.610 1.00 31.21 H new ATOM 0 HD2 PHE A 18 -23.102 -0.864 -5.995 1.00 20.53 H new ATOM 0 HE1 PHE A 18 -23.978 0.029 -10.751 1.00 51.02 H new ATOM 0 HE2 PHE A 18 -24.955 -2.006 -7.135 1.00 12.30 H new ATOM 0 HZ PHE A 18 -25.395 -1.563 -9.517 1.00 32.22 H new ATOM 288 N GLU A 19 -21.888 2.607 -4.389 1.00 15.35 N ATOM 289 CA GLU A 19 -22.630 2.778 -3.144 1.00 63.44 C ATOM 290 C GLU A 19 -22.975 4.246 -2.914 1.00 35.23 C ATOM 291 O GLU A 19 -23.963 4.566 -2.251 1.00 42.10 O ATOM 292 CB GLU A 19 -21.817 2.242 -1.963 1.00 74.15 C ATOM 293 CG GLU A 19 -22.319 2.722 -0.612 1.00 41.30 C ATOM 294 CD GLU A 19 -22.170 1.673 0.472 1.00 23.23 C ATOM 295 OE1 GLU A 19 -22.554 0.510 0.228 1.00 20.22 O ATOM 296 OE2 GLU A 19 -21.669 2.014 1.564 1.00 13.02 O ATOM 0 H GLU A 19 -20.882 2.490 -4.268 1.00 15.35 H new ATOM 0 HA GLU A 19 -23.559 2.213 -3.223 1.00 63.44 H new ATOM 0 HB2 GLU A 19 -21.838 1.152 -1.983 1.00 74.15 H new ATOM 0 HB3 GLU A 19 -20.776 2.543 -2.083 1.00 74.15 H new ATOM 0 HG2 GLU A 19 -21.771 3.619 -0.323 1.00 41.30 H new ATOM 0 HG3 GLU A 19 -23.368 3.004 -0.698 1.00 41.30 H new ATOM 303 N HIS A 20 -22.155 5.135 -3.465 1.00 21.42 N ATOM 304 CA HIS A 20 -22.373 6.570 -3.320 1.00 31.53 C ATOM 305 C HIS A 20 -23.590 7.018 -4.124 1.00 5.20 C ATOM 306 O HIS A 20 -24.335 7.901 -3.700 1.00 32.13 O ATOM 307 CB HIS A 20 -21.134 7.343 -3.772 1.00 14.42 C ATOM 308 CG HIS A 20 -21.230 8.819 -3.533 1.00 70.04 C ATOM 309 ND1 HIS A 20 -22.104 9.637 -4.217 1.00 75.24 N ATOM 310 CD2 HIS A 20 -20.555 9.623 -2.679 1.00 13.21 C ATOM 311 CE1 HIS A 20 -21.962 10.880 -3.795 1.00 54.52 C ATOM 312 NE2 HIS A 20 -21.029 10.899 -2.861 1.00 43.31 N ATOM 0 H HIS A 20 -21.333 4.887 -4.016 1.00 21.42 H new ATOM 0 HA HIS A 20 -22.558 6.781 -2.267 1.00 31.53 H new ATOM 0 HB2 HIS A 20 -20.261 6.954 -3.247 1.00 14.42 H new ATOM 0 HB3 HIS A 20 -20.972 7.165 -4.835 1.00 14.42 H new ATOM 0 HD2 HIS A 20 -19.787 9.318 -1.984 1.00 13.21 H new ATOM 0 HE1 HIS A 20 -22.515 11.736 -4.153 1.00 54.52 H new ATOM 0 HE2 HIS A 20 -20.712 11.727 -2.357 1.00 43.31 H new ATOM 320 N SER A 21 -23.783 6.405 -5.287 1.00 62.22 N ATOM 321 CA SER A 21 -24.906 6.744 -6.153 1.00 40.41 C ATOM 322 C SER A 21 -26.167 6.000 -5.724 1.00 41.13 C ATOM 323 O SER A 21 -27.276 6.524 -5.828 1.00 1.50 O ATOM 324 CB SER A 21 -24.574 6.411 -7.609 1.00 2.51 C ATOM 325 OG SER A 21 -23.357 7.019 -8.006 1.00 42.11 O ATOM 0 H SER A 21 -23.176 5.671 -5.652 1.00 62.22 H new ATOM 0 HA SER A 21 -25.089 7.815 -6.066 1.00 40.41 H new ATOM 0 HB2 SER A 21 -24.501 5.330 -7.731 1.00 2.51 H new ATOM 0 HB3 SER A 21 -25.382 6.751 -8.257 1.00 2.51 H new ATOM 0 HG SER A 21 -22.603 6.475 -7.695 1.00 42.11 H new ATOM 331 N ARG A 22 -25.988 4.775 -5.242 1.00 61.43 N ATOM 332 CA ARG A 22 -27.110 3.957 -4.799 1.00 32.44 C ATOM 333 C ARG A 22 -27.917 4.678 -3.723 1.00 53.23 C ATOM 334 O ARG A 22 -29.148 4.652 -3.735 1.00 30.14 O ATOM 335 CB ARG A 22 -26.610 2.615 -4.261 1.00 62.43 C ATOM 336 CG ARG A 22 -27.615 1.485 -4.413 1.00 32.21 C ATOM 337 CD ARG A 22 -27.131 0.213 -3.734 1.00 0.34 C ATOM 338 NE ARG A 22 -26.931 0.401 -2.299 1.00 43.33 N ATOM 339 CZ ARG A 22 -27.922 0.426 -1.416 1.00 13.12 C ATOM 340 NH1 ARG A 22 -29.177 0.275 -1.818 1.00 3.12 N ATOM 341 NH2 ARG A 22 -27.660 0.602 -0.127 1.00 30.31 N ATOM 0 H ARG A 22 -25.076 4.327 -5.148 1.00 61.43 H new ATOM 0 HA ARG A 22 -27.758 3.779 -5.657 1.00 32.44 H new ATOM 0 HB2 ARG A 22 -25.691 2.345 -4.781 1.00 62.43 H new ATOM 0 HB3 ARG A 22 -26.359 2.727 -3.206 1.00 62.43 H new ATOM 0 HG2 ARG A 22 -28.571 1.787 -3.984 1.00 32.21 H new ATOM 0 HG3 ARG A 22 -27.788 1.290 -5.471 1.00 32.21 H new ATOM 0 HD2 ARG A 22 -27.856 -0.584 -3.898 1.00 0.34 H new ATOM 0 HD3 ARG A 22 -26.195 -0.109 -4.191 1.00 0.34 H new ATOM 0 HE ARG A 22 -25.977 0.520 -1.957 1.00 43.33 H new ATOM 0 HH11 ARG A 22 -29.383 0.139 -2.808 1.00 3.12 H new ATOM 0 HH12 ARG A 22 -29.936 0.295 -1.137 1.00 3.12 H new ATOM 0 HH21 ARG A 22 -26.696 0.718 0.186 1.00 30.31 H new ATOM 0 HH22 ARG A 22 -28.422 0.621 0.550 1.00 30.31 H new ATOM 355 N ARG A 23 -27.215 5.321 -2.796 1.00 15.23 N ATOM 356 CA ARG A 23 -27.866 6.048 -1.713 1.00 14.25 C ATOM 357 C ARG A 23 -28.802 7.121 -2.263 1.00 31.51 C ATOM 358 O ARG A 23 -29.793 7.481 -1.627 1.00 24.04 O ATOM 359 CB ARG A 23 -26.820 6.689 -0.799 1.00 50.20 C ATOM 360 CG ARG A 23 -27.341 7.889 -0.025 1.00 45.30 C ATOM 361 CD ARG A 23 -26.611 8.057 1.299 1.00 53.32 C ATOM 362 NE ARG A 23 -25.553 9.060 1.217 1.00 11.53 N ATOM 363 CZ ARG A 23 -24.902 9.529 2.276 1.00 42.32 C ATOM 364 NH1 ARG A 23 -25.199 9.088 3.490 1.00 23.42 N ATOM 365 NH2 ARG A 23 -23.951 10.442 2.121 1.00 62.43 N ATOM 0 H ARG A 23 -26.196 5.353 -2.773 1.00 15.23 H new ATOM 0 HA ARG A 23 -28.456 5.336 -1.136 1.00 14.25 H new ATOM 0 HB2 ARG A 23 -26.459 5.941 -0.093 1.00 50.20 H new ATOM 0 HB3 ARG A 23 -25.965 6.998 -1.400 1.00 50.20 H new ATOM 0 HG2 ARG A 23 -27.221 8.791 -0.625 1.00 45.30 H new ATOM 0 HG3 ARG A 23 -28.409 7.769 0.159 1.00 45.30 H new ATOM 0 HD2 ARG A 23 -27.324 8.344 2.072 1.00 53.32 H new ATOM 0 HD3 ARG A 23 -26.182 7.101 1.600 1.00 53.32 H new ATOM 0 HE ARG A 23 -25.300 9.420 0.297 1.00 11.53 H new ATOM 0 HH11 ARG A 23 -25.929 8.387 3.613 1.00 23.42 H new ATOM 0 HH12 ARG A 23 -24.697 9.450 4.301 1.00 23.42 H new ATOM 0 HH21 ARG A 23 -23.720 10.784 1.188 1.00 62.43 H new ATOM 0 HH22 ARG A 23 -23.452 10.802 2.935 1.00 62.43 H new