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=-0.032) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.222 USER MOD Single : A 20 HIS : no HD1:sc=-0.00193 X(o=-0.0019,f=0) USER MOD Single : A 21 SER OG : rot 81:sc= 0.436 USER MOD ----------------------------------------------------------------- ATOM 18 N ARG A 2 2.638 1.831 -2.936 1.00 61.21 N ATOM 19 CA ARG A 2 2.204 2.844 -3.891 1.00 21.32 C ATOM 20 C ARG A 2 1.885 2.214 -5.244 1.00 11.34 C ATOM 21 O ARG A 2 0.896 2.568 -5.886 1.00 62.12 O ATOM 22 CB ARG A 2 3.284 3.915 -4.057 1.00 32.44 C ATOM 23 CG ARG A 2 3.908 4.358 -2.744 1.00 1.53 C ATOM 24 CD ARG A 2 5.372 4.731 -2.921 1.00 12.22 C ATOM 25 NE ARG A 2 5.538 6.130 -3.308 1.00 35.35 N ATOM 26 CZ ARG A 2 6.637 6.609 -3.879 1.00 74.35 C ATOM 27 NH1 ARG A 2 7.661 5.806 -4.130 1.00 64.41 N ATOM 28 NH2 ARG A 2 6.712 7.894 -4.202 1.00 71.54 N ATOM 0 HA ARG A 2 1.298 3.309 -3.503 1.00 21.32 H new ATOM 0 HB2 ARG A 2 4.067 3.531 -4.711 1.00 32.44 H new ATOM 0 HB3 ARG A 2 2.850 4.782 -4.555 1.00 32.44 H new ATOM 0 HG2 ARG A 2 3.359 5.213 -2.349 1.00 1.53 H new ATOM 0 HG3 ARG A 2 3.822 3.557 -2.010 1.00 1.53 H new ATOM 0 HD2 ARG A 2 5.908 4.546 -1.990 1.00 12.22 H new ATOM 0 HD3 ARG A 2 5.820 4.089 -3.680 1.00 12.22 H new ATOM 0 HE ARG A 2 4.767 6.774 -3.130 1.00 35.35 H new ATOM 0 HH11 ARG A 2 7.606 4.818 -3.885 1.00 64.41 H new ATOM 0 HH12 ARG A 2 8.504 6.176 -4.569 1.00 64.41 H new ATOM 0 HH21 ARG A 2 5.925 8.514 -4.012 1.00 71.54 H new ATOM 0 HH22 ARG A 2 7.557 8.261 -4.641 1.00 71.54 H new ATOM 42 N SER A 3 2.729 1.280 -5.670 1.00 50.30 N ATOM 43 CA SER A 3 2.539 0.605 -6.948 1.00 64.43 C ATOM 44 C SER A 3 1.192 -0.111 -6.990 1.00 45.31 C ATOM 45 O SER A 3 0.505 -0.104 -8.010 1.00 42.44 O ATOM 46 CB SER A 3 3.670 -0.397 -7.192 1.00 74.31 C ATOM 47 OG SER A 3 4.933 0.243 -7.166 1.00 44.33 O ATOM 0 H SER A 3 3.551 0.974 -5.149 1.00 50.30 H new ATOM 0 HA SER A 3 2.554 1.359 -7.735 1.00 64.43 H new ATOM 0 HB2 SER A 3 3.639 -1.178 -6.432 1.00 74.31 H new ATOM 0 HB3 SER A 3 3.526 -0.885 -8.156 1.00 74.31 H new ATOM 0 HG SER A 3 5.638 -0.419 -7.323 1.00 44.33 H new ATOM 53 N ASN A 4 0.822 -0.728 -5.873 1.00 4.13 N ATOM 54 CA ASN A 4 -0.442 -1.449 -5.781 1.00 22.13 C ATOM 55 C ASN A 4 -1.598 -0.489 -5.515 1.00 64.22 C ATOM 56 O ASN A 4 -2.761 -0.823 -5.743 1.00 44.42 O ATOM 57 CB ASN A 4 -0.373 -2.501 -4.672 1.00 71.30 C ATOM 58 CG ASN A 4 0.696 -3.545 -4.931 1.00 2.00 C ATOM 59 OD1 ASN A 4 1.860 -3.359 -4.575 1.00 31.23 O ATOM 60 ND2 ASN A 4 0.305 -4.650 -5.555 1.00 22.35 N ATOM 0 H ASN A 4 1.379 -0.743 -5.019 1.00 4.13 H new ATOM 0 HA ASN A 4 -0.618 -1.946 -6.735 1.00 22.13 H new ATOM 0 HB2 ASN A 4 -0.173 -2.009 -3.720 1.00 71.30 H new ATOM 0 HB3 ASN A 4 -1.342 -2.992 -4.580 1.00 71.30 H new ATOM 0 HD21 ASN A 4 0.980 -5.387 -5.757 1.00 22.35 H new ATOM 0 HD22 ASN A 4 -0.670 -4.761 -5.832 1.00 22.35 H new ATOM 67 N PHE A 5 -1.269 0.705 -5.032 1.00 70.53 N ATOM 68 CA PHE A 5 -2.279 1.713 -4.735 1.00 52.52 C ATOM 69 C PHE A 5 -2.972 2.181 -6.012 1.00 13.45 C ATOM 70 O PHE A 5 -4.182 2.410 -6.026 1.00 73.24 O ATOM 71 CB PHE A 5 -1.643 2.907 -4.020 1.00 12.13 C ATOM 72 CG PHE A 5 -2.646 3.888 -3.483 1.00 50.35 C ATOM 73 CD1 PHE A 5 -3.602 3.489 -2.564 1.00 32.14 C ATOM 74 CD2 PHE A 5 -2.632 5.210 -3.899 1.00 13.12 C ATOM 75 CE1 PHE A 5 -4.527 4.390 -2.069 1.00 65.33 C ATOM 76 CE2 PHE A 5 -3.554 6.116 -3.408 1.00 21.54 C ATOM 77 CZ PHE A 5 -4.502 5.705 -2.491 1.00 24.22 C ATOM 0 H PHE A 5 -0.311 0.997 -4.838 1.00 70.53 H new ATOM 0 HA PHE A 5 -3.026 1.262 -4.081 1.00 52.52 H new ATOM 0 HB2 PHE A 5 -1.027 2.542 -3.198 1.00 12.13 H new ATOM 0 HB3 PHE A 5 -0.977 3.422 -4.712 1.00 12.13 H new ATOM 0 HD1 PHE A 5 -3.625 2.462 -2.230 1.00 32.14 H new ATOM 0 HD2 PHE A 5 -1.892 5.536 -4.615 1.00 13.12 H new ATOM 0 HE1 PHE A 5 -5.268 4.066 -1.353 1.00 65.33 H new ATOM 0 HE2 PHE A 5 -3.533 7.143 -3.741 1.00 21.54 H new ATOM 0 HZ PHE A 5 -5.222 6.411 -2.105 1.00 24.22 H new ATOM 87 N HIS A 6 -2.196 2.323 -7.082 1.00 33.35 N ATOM 88 CA HIS A 6 -2.735 2.764 -8.363 1.00 64.45 C ATOM 89 C HIS A 6 -3.846 1.831 -8.836 1.00 12.15 C ATOM 90 O HIS A 6 -4.975 2.251 -9.090 1.00 73.30 O ATOM 91 CB HIS A 6 -1.624 2.825 -9.413 1.00 34.21 C ATOM 92 CG HIS A 6 -1.003 4.181 -9.549 1.00 23.42 C ATOM 93 ND1 HIS A 6 -1.683 5.274 -10.041 1.00 1.51 N ATOM 94 CD2 HIS A 6 0.244 4.617 -9.252 1.00 32.20 C ATOM 95 CE1 HIS A 6 -0.881 6.324 -10.043 1.00 12.55 C ATOM 96 NE2 HIS A 6 0.294 5.952 -9.568 1.00 11.20 N ATOM 0 H HIS A 6 -1.193 2.139 -7.087 1.00 33.35 H new ATOM 0 HA HIS A 6 -3.155 3.761 -8.229 1.00 64.45 H new ATOM 0 HB2 HIS A 6 -0.849 2.104 -9.153 1.00 34.21 H new ATOM 0 HB3 HIS A 6 -2.030 2.522 -10.378 1.00 34.21 H new ATOM 0 HD2 HIS A 6 1.049 4.025 -8.843 1.00 32.20 H new ATOM 0 HE1 HIS A 6 -1.142 7.318 -10.376 1.00 12.55 H new ATOM 0 HE2 HIS A 6 1.106 6.558 -9.454 1.00 11.20 H new ATOM 104 N PRO A 7 -3.521 0.535 -8.957 1.00 0.55 N ATOM 105 CA PRO A 7 -4.478 -0.483 -9.399 1.00 11.12 C ATOM 106 C PRO A 7 -5.561 -0.751 -8.359 1.00 53.25 C ATOM 107 O PRO A 7 -6.654 -1.212 -8.691 1.00 71.24 O ATOM 108 CB PRO A 7 -3.607 -1.726 -9.596 1.00 73.22 C ATOM 109 CG PRO A 7 -2.440 -1.518 -8.694 1.00 32.41 C ATOM 110 CD PRO A 7 -2.194 -0.035 -8.670 1.00 70.13 C ATOM 0 HA PRO A 7 -5.015 -0.175 -10.296 1.00 11.12 H new ATOM 0 HB2 PRO A 7 -4.150 -2.635 -9.337 1.00 73.22 H new ATOM 0 HB3 PRO A 7 -3.292 -1.828 -10.634 1.00 73.22 H new ATOM 0 HG2 PRO A 7 -2.649 -1.895 -7.693 1.00 32.41 H new ATOM 0 HG3 PRO A 7 -1.564 -2.053 -9.060 1.00 32.41 H new ATOM 0 HD2 PRO A 7 -1.816 0.294 -7.702 1.00 70.13 H new ATOM 0 HD3 PRO A 7 -1.459 0.263 -9.417 1.00 70.13 H new ATOM 118 N LEU A 8 -5.252 -0.459 -7.101 1.00 52.50 N ATOM 119 CA LEU A 8 -6.200 -0.667 -6.012 1.00 72.41 C ATOM 120 C LEU A 8 -7.191 0.489 -5.923 1.00 4.21 C ATOM 121 O LEU A 8 -8.301 0.331 -5.418 1.00 34.45 O ATOM 122 CB LEU A 8 -5.456 -0.820 -4.684 1.00 73.33 C ATOM 123 CG LEU A 8 -6.325 -1.093 -3.456 1.00 1.23 C ATOM 124 CD1 LEU A 8 -6.889 0.206 -2.902 1.00 52.42 C ATOM 125 CD2 LEU A 8 -7.448 -2.060 -3.800 1.00 61.15 C ATOM 0 H LEU A 8 -4.352 -0.077 -6.809 1.00 52.50 H new ATOM 0 HA LEU A 8 -6.756 -1.582 -6.218 1.00 72.41 H new ATOM 0 HB2 LEU A 8 -4.738 -1.634 -4.784 1.00 73.33 H new ATOM 0 HB3 LEU A 8 -4.883 0.090 -4.504 1.00 73.33 H new ATOM 0 HG LEU A 8 -5.701 -1.551 -2.689 1.00 1.23 H new ATOM 0 HD11 LEU A 8 -7.505 -0.008 -2.028 1.00 52.42 H new ATOM 0 HD12 LEU A 8 -6.070 0.866 -2.616 1.00 52.42 H new ATOM 0 HD13 LEU A 8 -7.497 0.693 -3.664 1.00 52.42 H new ATOM 0 HD21 LEU A 8 -8.056 -2.242 -2.914 1.00 61.15 H new ATOM 0 HD22 LEU A 8 -8.071 -1.630 -4.585 1.00 61.15 H new ATOM 0 HD23 LEU A 8 -7.023 -3.001 -4.149 1.00 61.15 H new ATOM 137 N ALA A 9 -6.781 1.652 -6.419 1.00 62.13 N ATOM 138 CA ALA A 9 -7.633 2.834 -6.400 1.00 35.14 C ATOM 139 C ALA A 9 -8.923 2.594 -7.178 1.00 23.12 C ATOM 140 O ALA A 9 -10.003 2.998 -6.748 1.00 44.20 O ATOM 141 CB ALA A 9 -6.887 4.032 -6.967 1.00 54.43 C ATOM 0 H ALA A 9 -5.863 1.800 -6.839 1.00 62.13 H new ATOM 0 HA ALA A 9 -7.899 3.043 -5.364 1.00 35.14 H new ATOM 0 HB1 ALA A 9 -7.536 4.908 -6.947 1.00 54.43 H new ATOM 0 HB2 ALA A 9 -5.998 4.225 -6.366 1.00 54.43 H new ATOM 0 HB3 ALA A 9 -6.592 3.823 -7.995 1.00 54.43 H new ATOM 147 N ALA A 10 -8.802 1.934 -8.325 1.00 42.21 N ATOM 148 CA ALA A 10 -9.958 1.639 -9.162 1.00 40.44 C ATOM 149 C ALA A 10 -10.943 0.728 -8.438 1.00 25.03 C ATOM 150 O ALA A 10 -12.153 0.951 -8.475 1.00 64.35 O ATOM 151 CB ALA A 10 -9.513 1.004 -10.472 1.00 14.44 C ATOM 0 H ALA A 10 -7.915 1.593 -8.696 1.00 42.21 H new ATOM 0 HA ALA A 10 -10.466 2.578 -9.380 1.00 40.44 H new ATOM 0 HB1 ALA A 10 -10.387 0.789 -11.087 1.00 14.44 H new ATOM 0 HB2 ALA A 10 -8.855 1.691 -11.004 1.00 14.44 H new ATOM 0 HB3 ALA A 10 -8.979 0.077 -10.264 1.00 14.44 H new ATOM 157 N SER A 11 -10.416 -0.299 -7.779 1.00 20.32 N ATOM 158 CA SER A 11 -11.249 -1.247 -7.049 1.00 35.51 C ATOM 159 C SER A 11 -11.987 -0.555 -5.907 1.00 33.20 C ATOM 160 O SER A 11 -13.187 -0.757 -5.715 1.00 25.24 O ATOM 161 CB SER A 11 -10.396 -2.392 -6.500 1.00 23.11 C ATOM 162 OG SER A 11 -9.840 -3.163 -7.551 1.00 5.02 O ATOM 0 H SER A 11 -9.416 -0.496 -7.736 1.00 20.32 H new ATOM 0 HA SER A 11 -11.986 -1.653 -7.742 1.00 35.51 H new ATOM 0 HB2 SER A 11 -9.597 -1.988 -5.879 1.00 23.11 H new ATOM 0 HB3 SER A 11 -11.006 -3.030 -5.860 1.00 23.11 H new ATOM 0 HG SER A 11 -9.298 -3.887 -7.174 1.00 5.02 H new ATOM 168 N PHE A 12 -11.261 0.262 -5.151 1.00 55.35 N ATOM 169 CA PHE A 12 -11.845 0.985 -4.027 1.00 74.43 C ATOM 170 C PHE A 12 -12.776 2.091 -4.516 1.00 4.11 C ATOM 171 O PHE A 12 -13.716 2.478 -3.821 1.00 5.22 O ATOM 172 CB PHE A 12 -10.743 1.580 -3.149 1.00 15.14 C ATOM 173 CG PHE A 12 -10.250 0.640 -2.086 1.00 62.25 C ATOM 174 CD1 PHE A 12 -10.153 -0.720 -2.337 1.00 14.44 C ATOM 175 CD2 PHE A 12 -9.882 1.115 -0.838 1.00 43.22 C ATOM 176 CE1 PHE A 12 -9.700 -1.587 -1.361 1.00 33.03 C ATOM 177 CE2 PHE A 12 -9.427 0.253 0.142 1.00 74.44 C ATOM 178 CZ PHE A 12 -9.336 -1.100 -0.121 1.00 24.34 C ATOM 0 H PHE A 12 -10.267 0.440 -5.296 1.00 55.35 H new ATOM 0 HA PHE A 12 -12.429 0.279 -3.436 1.00 74.43 H new ATOM 0 HB2 PHE A 12 -9.905 1.873 -3.781 1.00 15.14 H new ATOM 0 HB3 PHE A 12 -11.117 2.487 -2.675 1.00 15.14 H new ATOM 0 HD1 PHE A 12 -10.434 -1.106 -3.306 1.00 14.44 H new ATOM 0 HD2 PHE A 12 -9.951 2.172 -0.628 1.00 43.22 H new ATOM 0 HE1 PHE A 12 -9.631 -2.645 -1.568 1.00 33.03 H new ATOM 0 HE2 PHE A 12 -9.143 0.636 1.111 1.00 74.44 H new ATOM 0 HZ PHE A 12 -8.981 -1.776 0.642 1.00 24.34 H new ATOM 188 N ILE A 13 -12.506 2.596 -5.715 1.00 61.20 N ATOM 189 CA ILE A 13 -13.318 3.657 -6.297 1.00 33.01 C ATOM 190 C ILE A 13 -14.645 3.112 -6.816 1.00 44.10 C ATOM 191 O ILE A 13 -15.692 3.737 -6.651 1.00 52.42 O ATOM 192 CB ILE A 13 -12.580 4.363 -7.449 1.00 51.43 C ATOM 193 CG1 ILE A 13 -11.611 5.411 -6.897 1.00 71.11 C ATOM 194 CG2 ILE A 13 -13.577 5.006 -8.402 1.00 12.32 C ATOM 195 CD1 ILE A 13 -12.298 6.546 -6.171 1.00 50.21 C ATOM 0 H ILE A 13 -11.731 2.287 -6.302 1.00 61.20 H new ATOM 0 HA ILE A 13 -13.510 4.379 -5.503 1.00 33.01 H new ATOM 0 HB ILE A 13 -12.006 3.620 -8.002 1.00 51.43 H new ATOM 0 HG12 ILE A 13 -10.912 4.925 -6.216 1.00 71.11 H new ATOM 0 HG13 ILE A 13 -11.023 5.819 -7.719 1.00 71.11 H new ATOM 0 HG21 ILE A 13 -13.040 5.501 -9.211 1.00 12.32 H new ATOM 0 HG22 ILE A 13 -14.231 4.239 -8.817 1.00 12.32 H new ATOM 0 HG23 ILE A 13 -14.176 5.739 -7.862 1.00 12.32 H new ATOM 0 HD11 ILE A 13 -11.550 7.251 -5.807 1.00 50.21 H new ATOM 0 HD12 ILE A 13 -12.976 7.057 -6.854 1.00 50.21 H new ATOM 0 HD13 ILE A 13 -12.863 6.149 -5.328 1.00 50.21 H new ATOM 207 N VAL A 14 -14.592 1.941 -7.443 1.00 13.11 N ATOM 208 CA VAL A 14 -15.790 1.309 -7.984 1.00 1.51 C ATOM 209 C VAL A 14 -16.690 0.791 -6.868 1.00 24.22 C ATOM 210 O VAL A 14 -17.887 0.586 -7.067 1.00 12.25 O ATOM 211 CB VAL A 14 -15.433 0.143 -8.925 1.00 11.24 C ATOM 212 CG1 VAL A 14 -16.695 -0.519 -9.457 1.00 41.53 C ATOM 213 CG2 VAL A 14 -14.554 0.630 -10.066 1.00 42.14 C ATOM 0 H VAL A 14 -13.733 1.411 -7.589 1.00 13.11 H new ATOM 0 HA VAL A 14 -16.323 2.073 -8.550 1.00 1.51 H new ATOM 0 HB VAL A 14 -14.873 -0.601 -8.358 1.00 11.24 H new ATOM 0 HG11 VAL A 14 -16.423 -1.340 -10.120 1.00 41.53 H new ATOM 0 HG12 VAL A 14 -17.283 -0.904 -8.624 1.00 41.53 H new ATOM 0 HG13 VAL A 14 -17.285 0.213 -10.009 1.00 41.53 H new ATOM 0 HG21 VAL A 14 -14.311 -0.207 -10.721 1.00 42.14 H new ATOM 0 HG22 VAL A 14 -15.085 1.393 -10.634 1.00 42.14 H new ATOM 0 HG23 VAL A 14 -13.634 1.053 -9.662 1.00 42.14 H new ATOM 223 N ARG A 15 -16.105 0.581 -5.693 1.00 64.51 N ATOM 224 CA ARG A 15 -16.853 0.085 -4.545 1.00 33.24 C ATOM 225 C ARG A 15 -17.602 1.220 -3.853 1.00 0.24 C ATOM 226 O ARG A 15 -18.738 1.048 -3.408 1.00 64.10 O ATOM 227 CB ARG A 15 -15.912 -0.599 -3.552 1.00 23.23 C ATOM 228 CG ARG A 15 -15.767 0.148 -2.236 1.00 43.10 C ATOM 229 CD ARG A 15 -14.833 -0.580 -1.282 1.00 33.23 C ATOM 230 NE ARG A 15 -15.157 -2.000 -1.176 1.00 74.32 N ATOM 231 CZ ARG A 15 -16.139 -2.476 -0.418 1.00 53.43 C ATOM 232 NH1 ARG A 15 -16.889 -1.648 0.297 1.00 73.45 N ATOM 233 NH2 ARG A 15 -16.373 -3.781 -0.375 1.00 22.13 N ATOM 0 H ARG A 15 -15.115 0.747 -5.512 1.00 64.51 H new ATOM 0 HA ARG A 15 -17.581 -0.642 -4.905 1.00 33.24 H new ATOM 0 HB2 ARG A 15 -16.280 -1.605 -3.350 1.00 23.23 H new ATOM 0 HB3 ARG A 15 -14.929 -0.705 -4.010 1.00 23.23 H new ATOM 0 HG2 ARG A 15 -15.385 1.151 -2.426 1.00 43.10 H new ATOM 0 HG3 ARG A 15 -16.746 0.262 -1.771 1.00 43.10 H new ATOM 0 HD2 ARG A 15 -13.805 -0.467 -1.625 1.00 33.23 H new ATOM 0 HD3 ARG A 15 -14.892 -0.120 -0.296 1.00 33.23 H new ATOM 0 HE ARG A 15 -14.599 -2.663 -1.714 1.00 74.32 H new ATOM 0 HH11 ARG A 15 -16.712 -0.644 0.266 1.00 73.45 H new ATOM 0 HH12 ARG A 15 -17.642 -2.015 0.878 1.00 73.45 H new ATOM 0 HH21 ARG A 15 -15.799 -4.420 -0.924 1.00 22.13 H new ATOM 0 HH22 ARG A 15 -17.127 -4.145 0.207 1.00 22.13 H new ATOM 247 N CYS A 16 -16.959 2.379 -3.765 1.00 24.11 N ATOM 248 CA CYS A 16 -17.563 3.543 -3.126 1.00 21.53 C ATOM 249 C CYS A 16 -18.431 4.315 -4.113 1.00 53.41 C ATOM 250 O CYS A 16 -19.465 4.871 -3.743 1.00 0.20 O ATOM 251 CB CYS A 16 -16.478 4.458 -2.556 1.00 54.22 C ATOM 252 SG CYS A 16 -15.426 3.672 -1.314 1.00 31.03 S ATOM 0 H CYS A 16 -16.019 2.538 -4.128 1.00 24.11 H new ATOM 0 HA CYS A 16 -18.196 3.192 -2.311 1.00 21.53 H new ATOM 0 HB2 CYS A 16 -15.852 4.814 -3.374 1.00 54.22 H new ATOM 0 HB3 CYS A 16 -16.952 5.334 -2.113 1.00 54.22 H new ATOM 0 HG CYS A 16 -14.473 3.015 -1.906 1.00 31.03 H new ATOM 258 N ALA A 17 -18.003 4.348 -5.371 1.00 21.53 N ATOM 259 CA ALA A 17 -18.741 5.052 -6.411 1.00 73.05 C ATOM 260 C ALA A 17 -20.126 4.444 -6.610 1.00 24.02 C ATOM 261 O ALA A 17 -21.102 5.159 -6.836 1.00 71.10 O ATOM 262 CB ALA A 17 -17.962 5.031 -7.718 1.00 5.32 C ATOM 0 H ALA A 17 -17.148 3.895 -5.694 1.00 21.53 H new ATOM 0 HA ALA A 17 -18.869 6.087 -6.093 1.00 73.05 H new ATOM 0 HB1 ALA A 17 -18.526 5.561 -8.486 1.00 5.32 H new ATOM 0 HB2 ALA A 17 -16.998 5.518 -7.575 1.00 5.32 H new ATOM 0 HB3 ALA A 17 -17.804 3.999 -8.031 1.00 5.32 H new ATOM 268 N PHE A 18 -20.203 3.120 -6.524 1.00 51.12 N ATOM 269 CA PHE A 18 -21.468 2.416 -6.696 1.00 73.41 C ATOM 270 C PHE A 18 -22.365 2.603 -5.476 1.00 13.20 C ATOM 271 O PHE A 18 -23.580 2.748 -5.603 1.00 55.43 O ATOM 272 CB PHE A 18 -21.218 0.925 -6.935 1.00 11.21 C ATOM 273 CG PHE A 18 -22.350 0.232 -7.638 1.00 14.43 C ATOM 274 CD1 PHE A 18 -22.820 0.703 -8.853 1.00 71.24 C ATOM 275 CD2 PHE A 18 -22.945 -0.890 -7.083 1.00 3.40 C ATOM 276 CE1 PHE A 18 -23.862 0.068 -9.502 1.00 34.44 C ATOM 277 CE2 PHE A 18 -23.987 -1.529 -7.727 1.00 31.31 C ATOM 278 CZ PHE A 18 -24.446 -1.051 -8.938 1.00 42.54 C ATOM 0 H PHE A 18 -19.405 2.514 -6.336 1.00 51.12 H new ATOM 0 HA PHE A 18 -21.974 2.837 -7.565 1.00 73.41 H new ATOM 0 HB2 PHE A 18 -20.309 0.807 -7.524 1.00 11.21 H new ATOM 0 HB3 PHE A 18 -21.042 0.436 -5.977 1.00 11.21 H new ATOM 0 HD1 PHE A 18 -22.367 1.576 -9.298 1.00 71.24 H new ATOM 0 HD2 PHE A 18 -22.590 -1.269 -6.136 1.00 3.40 H new ATOM 0 HE1 PHE A 18 -24.220 0.445 -10.449 1.00 34.44 H new ATOM 0 HE2 PHE A 18 -24.442 -2.402 -7.283 1.00 31.31 H new ATOM 0 HZ PHE A 18 -25.259 -1.550 -9.444 1.00 42.54 H new ATOM 288 N GLU A 19 -21.756 2.598 -4.294 1.00 41.15 N ATOM 289 CA GLU A 19 -22.500 2.766 -3.052 1.00 4.15 C ATOM 290 C GLU A 19 -22.843 4.234 -2.817 1.00 42.41 C ATOM 291 O GLU A 19 -23.831 4.555 -2.156 1.00 20.23 O ATOM 292 CB GLU A 19 -21.691 2.225 -1.870 1.00 52.14 C ATOM 293 CG GLU A 19 -22.195 2.702 -0.519 1.00 2.34 C ATOM 294 CD GLU A 19 -22.051 1.649 0.563 1.00 61.14 C ATOM 295 OE1 GLU A 19 -21.305 0.672 0.344 1.00 30.41 O ATOM 296 OE2 GLU A 19 -22.685 1.803 1.628 1.00 65.41 O ATOM 0 H GLU A 19 -20.750 2.480 -4.171 1.00 41.15 H new ATOM 0 HA GLU A 19 -23.429 2.203 -3.136 1.00 4.15 H new ATOM 0 HB2 GLU A 19 -21.714 1.135 -1.893 1.00 52.14 H new ATOM 0 HB3 GLU A 19 -20.649 2.524 -1.986 1.00 52.14 H new ATOM 0 HG2 GLU A 19 -21.645 3.596 -0.226 1.00 2.34 H new ATOM 0 HG3 GLU A 19 -23.244 2.987 -0.606 1.00 2.34 H new ATOM 303 N HIS A 20 -22.019 5.123 -3.364 1.00 11.24 N ATOM 304 CA HIS A 20 -22.235 6.558 -3.214 1.00 45.05 C ATOM 305 C HIS A 20 -23.448 7.012 -4.020 1.00 33.30 C ATOM 306 O HIS A 20 -24.193 7.895 -3.594 1.00 70.44 O ATOM 307 CB HIS A 20 -20.993 7.331 -3.662 1.00 33.33 C ATOM 308 CG HIS A 20 -21.086 8.806 -3.419 1.00 30.34 C ATOM 309 ND1 HIS A 20 -20.463 9.741 -4.218 1.00 31.21 N ATOM 310 CD2 HIS A 20 -21.736 9.506 -2.459 1.00 63.34 C ATOM 311 CE1 HIS A 20 -20.724 10.952 -3.760 1.00 10.11 C ATOM 312 NE2 HIS A 20 -21.495 10.837 -2.693 1.00 41.25 N ATOM 0 H HIS A 20 -21.197 4.875 -3.914 1.00 11.24 H new ATOM 0 HA HIS A 20 -22.423 6.764 -2.160 1.00 45.05 H new ATOM 0 HB2 HIS A 20 -20.122 6.939 -3.137 1.00 33.33 H new ATOM 0 HB3 HIS A 20 -20.830 7.156 -4.725 1.00 33.33 H new ATOM 0 HD2 HIS A 20 -22.333 9.094 -1.659 1.00 63.34 H new ATOM 0 HE1 HIS A 20 -20.368 11.879 -4.185 1.00 10.11 H new ATOM 0 HE2 HIS A 20 -21.853 11.611 -2.134 1.00 41.25 H new ATOM 320 N SER A 21 -23.640 6.402 -5.186 1.00 14.54 N ATOM 321 CA SER A 21 -24.761 6.747 -6.053 1.00 1.13 C ATOM 322 C SER A 21 -26.024 6.004 -5.629 1.00 72.11 C ATOM 323 O SER A 21 -27.132 6.531 -5.734 1.00 20.25 O ATOM 324 CB SER A 21 -24.426 6.418 -7.509 1.00 13.31 C ATOM 325 OG SER A 21 -23.207 7.024 -7.901 1.00 50.54 O ATOM 0 H SER A 21 -23.034 5.667 -5.552 1.00 14.54 H new ATOM 0 HA SER A 21 -24.943 7.818 -5.962 1.00 1.13 H new ATOM 0 HB2 SER A 21 -24.355 5.337 -7.634 1.00 13.31 H new ATOM 0 HB3 SER A 21 -25.232 6.762 -8.158 1.00 13.31 H new ATOM 0 HG SER A 21 -22.455 6.478 -7.590 1.00 50.54 H new ATOM 331 N ARG A 22 -25.849 4.776 -5.151 1.00 3.53 N ATOM 332 CA ARG A 22 -26.974 3.959 -4.712 1.00 44.41 C ATOM 333 C ARG A 22 -27.782 4.679 -3.637 1.00 1.35 C ATOM 334 O ARG A 22 -29.013 4.655 -3.651 1.00 3.23 O ATOM 335 CB ARG A 22 -26.477 2.615 -4.178 1.00 30.25 C ATOM 336 CG ARG A 22 -27.484 1.488 -4.334 1.00 35.50 C ATOM 337 CD ARG A 22 -27.006 0.214 -3.654 1.00 41.31 C ATOM 338 NE ARG A 22 -28.054 -0.400 -2.843 1.00 63.44 N ATOM 339 CZ ARG A 22 -28.516 0.129 -1.716 1.00 72.31 C ATOM 340 NH1 ARG A 22 -28.026 1.277 -1.269 1.00 33.42 N ATOM 341 NH2 ARG A 22 -29.471 -0.491 -1.034 1.00 52.41 N ATOM 0 H ARG A 22 -24.939 4.325 -5.058 1.00 3.53 H new ATOM 0 HA ARG A 22 -27.621 3.784 -5.571 1.00 44.41 H new ATOM 0 HB2 ARG A 22 -25.558 2.344 -4.698 1.00 30.25 H new ATOM 0 HB3 ARG A 22 -26.226 2.723 -3.123 1.00 30.25 H new ATOM 0 HG2 ARG A 22 -28.440 1.792 -3.908 1.00 35.50 H new ATOM 0 HG3 ARG A 22 -27.654 1.294 -5.393 1.00 35.50 H new ATOM 0 HD2 ARG A 22 -26.670 -0.496 -4.410 1.00 41.31 H new ATOM 0 HD3 ARG A 22 -26.146 0.440 -3.024 1.00 41.31 H new ATOM 0 HE ARG A 22 -28.453 -1.284 -3.160 1.00 63.44 H new ATOM 0 HH11 ARG A 22 -27.292 1.756 -1.791 1.00 33.42 H new ATOM 0 HH12 ARG A 22 -28.383 1.681 -0.403 1.00 33.42 H new ATOM 0 HH21 ARG A 22 -29.850 -1.374 -1.375 1.00 52.41 H new ATOM 0 HH22 ARG A 22 -29.826 -0.084 -0.168 1.00 52.41 H new ATOM 355 N ARG A 23 -27.081 5.318 -2.705 1.00 51.35 N ATOM 356 CA ARG A 23 -27.733 6.043 -1.622 1.00 12.33 C ATOM 357 C ARG A 23 -28.666 7.118 -2.171 1.00 54.41 C ATOM 358 O ARG A 23 -29.659 7.476 -1.537 1.00 55.23 O ATOM 359 CB ARG A 23 -26.688 6.680 -0.704 1.00 41.54 C ATOM 360 CG ARG A 23 -27.207 7.882 0.068 1.00 1.21 C ATOM 361 CD ARG A 23 -26.482 8.048 1.394 1.00 25.43 C ATOM 362 NE ARG A 23 -27.298 8.749 2.381 1.00 33.12 N ATOM 363 CZ ARG A 23 -27.440 10.069 2.413 1.00 1.33 C ATOM 364 NH1 ARG A 23 -26.823 10.828 1.518 1.00 62.54 N ATOM 365 NH2 ARG A 23 -28.201 10.634 3.342 1.00 24.25 N ATOM 0 H ARG A 23 -26.062 5.348 -2.679 1.00 51.35 H new ATOM 0 HA ARG A 23 -28.326 5.331 -1.048 1.00 12.33 H new ATOM 0 HB2 ARG A 23 -26.333 5.930 0.003 1.00 41.54 H new ATOM 0 HB3 ARG A 23 -25.830 6.986 -1.302 1.00 41.54 H new ATOM 0 HG2 ARG A 23 -27.081 8.783 -0.532 1.00 1.21 H new ATOM 0 HG3 ARG A 23 -28.276 7.766 0.248 1.00 1.21 H new ATOM 0 HD2 ARG A 23 -26.207 7.067 1.782 1.00 25.43 H new ATOM 0 HD3 ARG A 23 -25.555 8.598 1.234 1.00 25.43 H new ATOM 0 HE ARG A 23 -27.786 8.195 3.085 1.00 33.12 H new ATOM 0 HH11 ARG A 23 -26.237 10.398 0.802 1.00 62.54 H new ATOM 0 HH12 ARG A 23 -26.934 11.842 1.545 1.00 62.54 H new ATOM 0 HH21 ARG A 23 -28.678 10.054 4.033 1.00 24.25 H new ATOM 0 HH22 ARG A 23 -28.309 11.648 3.365 1.00 24.25 H new