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=-0.96) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.227 USER MOD Single : A 20 HIS : no HD1:sc= -0.598 K(o=-0.6,f=-1.8) USER MOD Single : A 21 SER OG : rot 81:sc= 0.625 USER MOD ----------------------------------------------------------------- ATOM 18 N ARG A 2 2.509 1.767 -2.584 1.00 11.52 N ATOM 19 CA ARG A 2 2.145 2.757 -3.591 1.00 34.31 C ATOM 20 C ARG A 2 1.864 2.088 -4.933 1.00 72.33 C ATOM 21 O ARG A 2 0.908 2.438 -5.625 1.00 13.21 O ATOM 22 CB ARG A 2 3.261 3.791 -3.748 1.00 31.21 C ATOM 23 CG ARG A 2 3.121 4.655 -4.991 1.00 35.43 C ATOM 24 CD ARG A 2 4.196 4.334 -6.017 1.00 21.44 C ATOM 25 NE ARG A 2 5.175 5.410 -6.138 1.00 43.23 N ATOM 26 CZ ARG A 2 4.901 6.596 -6.670 1.00 2.31 C ATOM 27 NH1 ARG A 2 3.684 6.857 -7.126 1.00 71.43 N ATOM 28 NH2 ARG A 2 5.846 7.525 -6.745 1.00 52.14 N ATOM 0 HA ARG A 2 1.238 3.261 -3.258 1.00 34.31 H new ATOM 0 HB2 ARG A 2 3.275 4.434 -2.868 1.00 31.21 H new ATOM 0 HB3 ARG A 2 4.221 3.275 -3.781 1.00 31.21 H new ATOM 0 HG2 ARG A 2 2.137 4.501 -5.433 1.00 35.43 H new ATOM 0 HG3 ARG A 2 3.184 5.707 -4.713 1.00 35.43 H new ATOM 0 HD2 ARG A 2 4.704 3.412 -5.734 1.00 21.44 H new ATOM 0 HD3 ARG A 2 3.730 4.157 -6.987 1.00 21.44 H new ATOM 0 HE ARG A 2 6.121 5.242 -5.795 1.00 43.23 H new ATOM 0 HH11 ARG A 2 2.955 6.146 -7.069 1.00 71.43 H new ATOM 0 HH12 ARG A 2 3.477 7.769 -7.534 1.00 71.43 H new ATOM 0 HH21 ARG A 2 6.783 7.328 -6.394 1.00 52.14 H new ATOM 0 HH22 ARG A 2 5.635 8.435 -7.154 1.00 52.14 H new ATOM 42 N SER A 3 2.704 1.124 -5.295 1.00 60.45 N ATOM 43 CA SER A 3 2.549 0.408 -6.557 1.00 0.52 C ATOM 44 C SER A 3 1.195 -0.291 -6.622 1.00 14.11 C ATOM 45 O SER A 3 0.539 -0.302 -7.663 1.00 1.11 O ATOM 46 CB SER A 3 3.673 -0.615 -6.729 1.00 20.14 C ATOM 47 OG SER A 3 4.944 0.010 -6.678 1.00 31.32 O ATOM 0 H SER A 3 3.499 0.820 -4.733 1.00 60.45 H new ATOM 0 HA SER A 3 2.602 1.135 -7.368 1.00 0.52 H new ATOM 0 HB2 SER A 3 3.604 -1.371 -5.946 1.00 20.14 H new ATOM 0 HB3 SER A 3 3.556 -1.131 -7.682 1.00 20.14 H new ATOM 0 HG SER A 3 5.645 -0.665 -6.789 1.00 31.32 H new ATOM 53 N ASN A 4 0.782 -0.874 -5.501 1.00 3.10 N ATOM 54 CA ASN A 4 -0.494 -1.577 -5.430 1.00 3.44 C ATOM 55 C ASN A 4 -1.642 -0.597 -5.207 1.00 73.33 C ATOM 56 O ASN A 4 -2.803 -0.917 -5.462 1.00 75.51 O ATOM 57 CB ASN A 4 -0.467 -2.613 -4.304 1.00 2.51 C ATOM 58 CG ASN A 4 0.594 -3.674 -4.520 1.00 62.25 C ATOM 59 OD1 ASN A 4 1.128 -3.818 -5.620 1.00 65.42 O ATOM 60 ND2 ASN A 4 0.904 -4.424 -3.469 1.00 41.20 N ATOM 0 H ASN A 4 1.312 -0.873 -4.630 1.00 3.10 H new ATOM 0 HA ASN A 4 -0.654 -2.087 -6.380 1.00 3.44 H new ATOM 0 HB2 ASN A 4 -0.285 -2.109 -3.355 1.00 2.51 H new ATOM 0 HB3 ASN A 4 -1.444 -3.090 -4.229 1.00 2.51 H new ATOM 0 HD21 ASN A 4 1.610 -5.155 -3.555 1.00 41.20 H new ATOM 0 HD22 ASN A 4 0.436 -4.269 -2.576 1.00 41.20 H new ATOM 67 N PHE A 5 -1.310 0.598 -4.731 1.00 63.00 N ATOM 68 CA PHE A 5 -2.313 1.625 -4.474 1.00 21.41 C ATOM 69 C PHE A 5 -2.962 2.088 -5.774 1.00 55.24 C ATOM 70 O PHE A 5 -4.168 2.334 -5.826 1.00 71.34 O ATOM 71 CB PHE A 5 -1.680 2.817 -3.753 1.00 70.04 C ATOM 72 CG PHE A 5 -2.685 3.799 -3.222 1.00 70.50 C ATOM 73 CD1 PHE A 5 -3.753 3.368 -2.451 1.00 40.23 C ATOM 74 CD2 PHE A 5 -2.562 5.152 -3.494 1.00 31.33 C ATOM 75 CE1 PHE A 5 -4.679 4.269 -1.960 1.00 74.14 C ATOM 76 CE2 PHE A 5 -3.485 6.057 -3.005 1.00 71.02 C ATOM 77 CZ PHE A 5 -4.546 5.615 -2.239 1.00 23.03 C ATOM 0 H PHE A 5 -0.354 0.880 -4.515 1.00 63.00 H new ATOM 0 HA PHE A 5 -3.085 1.193 -3.837 1.00 21.41 H new ATOM 0 HB2 PHE A 5 -1.071 2.450 -2.927 1.00 70.04 H new ATOM 0 HB3 PHE A 5 -1.008 3.332 -4.440 1.00 70.04 H new ATOM 0 HD1 PHE A 5 -3.863 2.316 -2.231 1.00 40.23 H new ATOM 0 HD2 PHE A 5 -1.736 5.503 -4.095 1.00 31.33 H new ATOM 0 HE1 PHE A 5 -5.506 3.921 -1.359 1.00 74.14 H new ATOM 0 HE2 PHE A 5 -3.377 7.109 -3.222 1.00 71.02 H new ATOM 0 HZ PHE A 5 -5.270 6.321 -1.859 1.00 23.03 H new ATOM 87 N HIS A 6 -2.154 2.206 -6.823 1.00 54.33 N ATOM 88 CA HIS A 6 -2.649 2.640 -8.125 1.00 15.52 C ATOM 89 C HIS A 6 -3.761 1.719 -8.618 1.00 40.12 C ATOM 90 O HIS A 6 -4.876 2.152 -8.910 1.00 42.31 O ATOM 91 CB HIS A 6 -1.509 2.674 -9.143 1.00 31.43 C ATOM 92 CG HIS A 6 -0.863 4.018 -9.275 1.00 2.25 C ATOM 93 ND1 HIS A 6 -1.129 4.882 -10.316 1.00 3.22 N ATOM 94 CD2 HIS A 6 0.041 4.647 -8.487 1.00 64.15 C ATOM 95 CE1 HIS A 6 -0.415 5.983 -10.165 1.00 3.45 C ATOM 96 NE2 HIS A 6 0.304 5.866 -9.062 1.00 54.13 N ATOM 0 H HIS A 6 -1.154 2.007 -6.797 1.00 54.33 H new ATOM 0 HA HIS A 6 -3.056 3.645 -8.015 1.00 15.52 H new ATOM 0 HB2 HIS A 6 -0.753 1.944 -8.854 1.00 31.43 H new ATOM 0 HB3 HIS A 6 -1.893 2.368 -10.116 1.00 31.43 H new ATOM 0 HD2 HIS A 6 0.474 4.262 -7.576 1.00 64.15 H new ATOM 0 HE1 HIS A 6 -0.418 6.834 -10.830 1.00 3.45 H new ATOM 0 HE2 HIS A 6 0.949 6.567 -8.697 1.00 54.13 H new ATOM 104 N PRO A 7 -3.452 0.417 -8.715 1.00 11.42 N ATOM 105 CA PRO A 7 -4.411 -0.592 -9.173 1.00 15.10 C ATOM 106 C PRO A 7 -5.528 -0.831 -8.163 1.00 31.35 C ATOM 107 O PRO A 7 -6.619 -1.278 -8.521 1.00 43.51 O ATOM 108 CB PRO A 7 -3.554 -1.850 -9.331 1.00 32.23 C ATOM 109 CG PRO A 7 -2.411 -1.649 -8.397 1.00 63.04 C ATOM 110 CD PRO A 7 -2.143 -0.169 -8.384 1.00 22.44 C ATOM 0 HA PRO A 7 -4.917 -0.287 -10.089 1.00 15.10 H new ATOM 0 HB2 PRO A 7 -4.118 -2.748 -9.079 1.00 32.23 H new ATOM 0 HB3 PRO A 7 -3.210 -1.968 -10.358 1.00 32.23 H new ATOM 0 HG2 PRO A 7 -2.655 -2.010 -7.398 1.00 63.04 H new ATOM 0 HG3 PRO A 7 -1.533 -2.202 -8.730 1.00 63.04 H new ATOM 0 HD2 PRO A 7 -1.787 0.166 -7.410 1.00 22.44 H new ATOM 0 HD3 PRO A 7 -1.382 0.108 -9.114 1.00 22.44 H new ATOM 118 N LEU A 8 -5.250 -0.532 -6.899 1.00 1.24 N ATOM 119 CA LEU A 8 -6.232 -0.714 -5.835 1.00 61.02 C ATOM 120 C LEU A 8 -7.203 0.461 -5.784 1.00 1.25 C ATOM 121 O LEU A 8 -8.324 0.332 -5.293 1.00 20.42 O ATOM 122 CB LEU A 8 -5.529 -0.869 -4.486 1.00 4.14 C ATOM 123 CG LEU A 8 -6.435 -0.879 -3.254 1.00 25.01 C ATOM 124 CD1 LEU A 8 -5.844 -1.760 -2.164 1.00 42.10 C ATOM 125 CD2 LEU A 8 -6.651 0.537 -2.739 1.00 63.32 C ATOM 0 H LEU A 8 -4.353 -0.162 -6.585 1.00 1.24 H new ATOM 0 HA LEU A 8 -6.798 -1.621 -6.048 1.00 61.02 H new ATOM 0 HB2 LEU A 8 -4.959 -1.798 -4.501 1.00 4.14 H new ATOM 0 HB3 LEU A 8 -4.811 -0.056 -4.378 1.00 4.14 H new ATOM 0 HG LEU A 8 -7.402 -1.291 -3.541 1.00 25.01 H new ATOM 0 HD11 LEU A 8 -6.502 -1.755 -1.295 1.00 42.10 H new ATOM 0 HD12 LEU A 8 -5.742 -2.780 -2.536 1.00 42.10 H new ATOM 0 HD13 LEU A 8 -4.864 -1.378 -1.879 1.00 42.10 H new ATOM 0 HD21 LEU A 8 -7.298 0.511 -1.862 1.00 63.32 H new ATOM 0 HD22 LEU A 8 -5.691 0.976 -2.468 1.00 63.32 H new ATOM 0 HD23 LEU A 8 -7.119 1.140 -3.517 1.00 63.32 H new ATOM 137 N ALA A 9 -6.765 1.607 -6.295 1.00 60.11 N ATOM 138 CA ALA A 9 -7.597 2.804 -6.311 1.00 63.22 C ATOM 139 C ALA A 9 -8.886 2.566 -7.091 1.00 4.23 C ATOM 140 O ALA A 9 -9.962 2.995 -6.675 1.00 24.43 O ATOM 141 CB ALA A 9 -6.827 3.974 -6.905 1.00 65.21 C ATOM 0 H ALA A 9 -5.839 1.732 -6.703 1.00 60.11 H new ATOM 0 HA ALA A 9 -7.865 3.044 -5.282 1.00 63.22 H new ATOM 0 HB1 ALA A 9 -7.460 4.861 -6.911 1.00 65.21 H new ATOM 0 HB2 ALA A 9 -5.938 4.167 -6.305 1.00 65.21 H new ATOM 0 HB3 ALA A 9 -6.530 3.734 -7.926 1.00 65.21 H new ATOM 147 N ALA A 10 -8.769 1.881 -8.224 1.00 2.33 N ATOM 148 CA ALA A 10 -9.925 1.586 -9.060 1.00 72.14 C ATOM 149 C ALA A 10 -10.930 0.710 -8.319 1.00 64.04 C ATOM 150 O ALA A 10 -12.135 0.954 -8.369 1.00 32.42 O ATOM 151 CB ALA A 10 -9.484 0.911 -10.351 1.00 33.12 C ATOM 0 H ALA A 10 -7.885 1.520 -8.583 1.00 2.33 H new ATOM 0 HA ALA A 10 -10.415 2.528 -9.304 1.00 72.14 H new ATOM 0 HB1 ALA A 10 -10.358 0.696 -10.966 1.00 33.12 H new ATOM 0 HB2 ALA A 10 -8.810 1.573 -10.896 1.00 33.12 H new ATOM 0 HB3 ALA A 10 -8.967 -0.020 -10.117 1.00 33.12 H new ATOM 157 N SER A 11 -10.425 -0.311 -7.634 1.00 10.34 N ATOM 158 CA SER A 11 -11.279 -1.226 -6.886 1.00 12.12 C ATOM 159 C SER A 11 -12.002 -0.495 -5.758 1.00 71.52 C ATOM 160 O SER A 11 -13.204 -0.672 -5.559 1.00 31.22 O ATOM 161 CB SER A 11 -10.451 -2.378 -6.314 1.00 4.23 C ATOM 162 OG SER A 11 -9.912 -3.182 -7.349 1.00 1.32 O ATOM 0 H SER A 11 -9.429 -0.525 -7.582 1.00 10.34 H new ATOM 0 HA SER A 11 -12.025 -1.629 -7.571 1.00 12.12 H new ATOM 0 HB2 SER A 11 -9.643 -1.980 -5.701 1.00 4.23 H new ATOM 0 HB3 SER A 11 -11.075 -2.989 -5.662 1.00 4.23 H new ATOM 0 HG SER A 11 -9.386 -3.910 -6.957 1.00 1.32 H new ATOM 168 N PHE A 12 -11.260 0.326 -5.023 1.00 14.30 N ATOM 169 CA PHE A 12 -11.829 1.084 -3.914 1.00 60.31 C ATOM 170 C PHE A 12 -12.742 2.194 -4.426 1.00 12.14 C ATOM 171 O PHE A 12 -13.672 2.614 -3.736 1.00 51.13 O ATOM 172 CB PHE A 12 -10.715 1.681 -3.052 1.00 63.12 C ATOM 173 CG PHE A 12 -10.134 0.709 -2.065 1.00 70.23 C ATOM 174 CD1 PHE A 12 -9.650 -0.519 -2.486 1.00 23.45 C ATOM 175 CD2 PHE A 12 -10.073 1.023 -0.717 1.00 40.22 C ATOM 176 CE1 PHE A 12 -9.114 -1.416 -1.580 1.00 74.11 C ATOM 177 CE2 PHE A 12 -9.538 0.131 0.193 1.00 74.23 C ATOM 178 CZ PHE A 12 -9.060 -1.091 -0.239 1.00 3.20 C ATOM 0 H PHE A 12 -10.264 0.484 -5.175 1.00 14.30 H new ATOM 0 HA PHE A 12 -12.422 0.401 -3.306 1.00 60.31 H new ATOM 0 HB2 PHE A 12 -9.920 2.046 -3.702 1.00 63.12 H new ATOM 0 HB3 PHE A 12 -11.107 2.544 -2.513 1.00 63.12 H new ATOM 0 HD1 PHE A 12 -9.692 -0.779 -3.533 1.00 23.45 H new ATOM 0 HD2 PHE A 12 -10.448 1.976 -0.373 1.00 40.22 H new ATOM 0 HE1 PHE A 12 -8.738 -2.369 -1.921 1.00 74.11 H new ATOM 0 HE2 PHE A 12 -9.494 0.389 1.241 1.00 74.23 H new ATOM 0 HZ PHE A 12 -8.645 -1.791 0.471 1.00 3.20 H new ATOM 188 N ILE A 13 -12.469 2.665 -5.638 1.00 33.12 N ATOM 189 CA ILE A 13 -13.266 3.726 -6.242 1.00 22.41 C ATOM 190 C ILE A 13 -14.600 3.190 -6.750 1.00 62.43 C ATOM 191 O ILE A 13 -15.638 3.834 -6.599 1.00 72.53 O ATOM 192 CB ILE A 13 -12.517 4.397 -7.408 1.00 51.13 C ATOM 193 CG1 ILE A 13 -11.529 5.438 -6.877 1.00 71.30 C ATOM 194 CG2 ILE A 13 -13.504 5.039 -8.372 1.00 12.34 C ATOM 195 CD1 ILE A 13 -12.195 6.597 -6.169 1.00 21.32 C ATOM 0 H ILE A 13 -11.702 2.329 -6.221 1.00 33.12 H new ATOM 0 HA ILE A 13 -13.448 4.467 -5.463 1.00 22.41 H new ATOM 0 HB ILE A 13 -11.956 3.634 -7.947 1.00 51.13 H new ATOM 0 HG12 ILE A 13 -10.836 4.952 -6.190 1.00 71.30 H new ATOM 0 HG13 ILE A 13 -10.937 5.822 -7.708 1.00 71.30 H new ATOM 0 HG21 ILE A 13 -12.959 5.509 -9.191 1.00 12.34 H new ATOM 0 HG22 ILE A 13 -14.172 4.275 -8.771 1.00 12.34 H new ATOM 0 HG23 ILE A 13 -14.089 5.793 -7.845 1.00 12.34 H new ATOM 0 HD11 ILE A 13 -11.435 7.295 -5.819 1.00 21.32 H new ATOM 0 HD12 ILE A 13 -12.867 7.108 -6.859 1.00 21.32 H new ATOM 0 HD13 ILE A 13 -12.765 6.224 -5.318 1.00 21.32 H new ATOM 207 N VAL A 14 -14.565 2.005 -7.353 1.00 3.14 N ATOM 208 CA VAL A 14 -15.771 1.380 -7.881 1.00 52.00 C ATOM 209 C VAL A 14 -16.679 0.897 -6.755 1.00 5.41 C ATOM 210 O VAL A 14 -17.879 0.706 -6.950 1.00 1.10 O ATOM 211 CB VAL A 14 -15.431 0.190 -8.798 1.00 34.35 C ATOM 212 CG1 VAL A 14 -16.703 -0.464 -9.317 1.00 64.31 C ATOM 213 CG2 VAL A 14 -14.545 0.640 -9.949 1.00 1.23 C ATOM 0 H VAL A 14 -13.714 1.459 -7.488 1.00 3.14 H new ATOM 0 HA VAL A 14 -16.292 2.140 -8.463 1.00 52.00 H new ATOM 0 HB VAL A 14 -14.882 -0.550 -8.216 1.00 34.35 H new ATOM 0 HG11 VAL A 14 -16.443 -1.303 -9.963 1.00 64.31 H new ATOM 0 HG12 VAL A 14 -17.296 -0.824 -8.476 1.00 64.31 H new ATOM 0 HG13 VAL A 14 -17.282 0.265 -9.884 1.00 64.31 H new ATOM 0 HG21 VAL A 14 -14.315 -0.214 -10.586 1.00 1.23 H new ATOM 0 HG22 VAL A 14 -15.065 1.399 -10.533 1.00 1.23 H new ATOM 0 HG23 VAL A 14 -13.619 1.058 -9.554 1.00 1.23 H new ATOM 223 N ARG A 15 -16.097 0.703 -5.576 1.00 22.10 N ATOM 224 CA ARG A 15 -16.853 0.242 -4.418 1.00 23.22 C ATOM 225 C ARG A 15 -17.587 1.401 -3.751 1.00 51.31 C ATOM 226 O ARG A 15 -18.726 1.254 -3.305 1.00 64.31 O ATOM 227 CB ARG A 15 -15.921 -0.433 -3.409 1.00 41.05 C ATOM 228 CG ARG A 15 -15.767 0.341 -2.110 1.00 65.33 C ATOM 229 CD ARG A 15 -14.844 -0.380 -1.139 1.00 52.52 C ATOM 230 NE ARG A 15 -15.401 -1.656 -0.700 1.00 61.45 N ATOM 231 CZ ARG A 15 -16.421 -1.762 0.144 1.00 61.10 C ATOM 232 NH1 ARG A 15 -16.993 -0.673 0.638 1.00 43.43 N ATOM 233 NH2 ARG A 15 -16.871 -2.960 0.496 1.00 51.33 N ATOM 0 H ARG A 15 -15.105 0.858 -5.398 1.00 22.10 H new ATOM 0 HA ARG A 15 -17.591 -0.483 -4.763 1.00 23.22 H new ATOM 0 HB2 ARG A 15 -16.302 -1.429 -3.185 1.00 41.05 H new ATOM 0 HB3 ARG A 15 -14.939 -0.562 -3.864 1.00 41.05 H new ATOM 0 HG2 ARG A 15 -15.371 1.334 -2.321 1.00 65.33 H new ATOM 0 HG3 ARG A 15 -16.745 0.480 -1.649 1.00 65.33 H new ATOM 0 HD2 ARG A 15 -13.879 -0.551 -1.615 1.00 52.52 H new ATOM 0 HD3 ARG A 15 -14.664 0.255 -0.271 1.00 52.52 H new ATOM 0 HE ARG A 15 -14.984 -2.514 -1.061 1.00 61.45 H new ATOM 0 HH11 ARG A 15 -16.650 0.249 0.370 1.00 43.43 H new ATOM 0 HH12 ARG A 15 -17.776 -0.758 1.286 1.00 43.43 H new ATOM 0 HH21 ARG A 15 -16.433 -3.800 0.118 1.00 51.33 H new ATOM 0 HH22 ARG A 15 -17.654 -3.040 1.144 1.00 51.33 H new ATOM 247 N CYS A 16 -16.928 2.553 -3.686 1.00 72.15 N ATOM 248 CA CYS A 16 -17.518 3.738 -3.073 1.00 23.31 C ATOM 249 C CYS A 16 -18.374 4.501 -4.078 1.00 0.42 C ATOM 250 O CYS A 16 -19.402 5.077 -3.722 1.00 5.34 O ATOM 251 CB CYS A 16 -16.422 4.650 -2.521 1.00 2.43 C ATOM 252 SG CYS A 16 -15.381 3.876 -1.261 1.00 35.12 S ATOM 0 H CYS A 16 -15.985 2.692 -4.050 1.00 72.15 H new ATOM 0 HA CYS A 16 -18.158 3.413 -2.252 1.00 23.31 H new ATOM 0 HB2 CYS A 16 -15.790 4.981 -3.345 1.00 2.43 H new ATOM 0 HB3 CYS A 16 -16.885 5.541 -2.097 1.00 2.43 H new ATOM 0 HG CYS A 16 -14.433 3.198 -1.838 1.00 35.12 H new ATOM 258 N ALA A 17 -17.942 4.503 -5.335 1.00 33.23 N ATOM 259 CA ALA A 17 -18.669 5.195 -6.391 1.00 54.43 C ATOM 260 C ALA A 17 -20.065 4.608 -6.573 1.00 40.41 C ATOM 261 O ALA A 17 -21.029 5.336 -6.810 1.00 54.10 O ATOM 262 CB ALA A 17 -17.892 5.129 -7.698 1.00 34.22 C ATOM 0 H ALA A 17 -17.092 4.033 -5.646 1.00 33.23 H new ATOM 0 HA ALA A 17 -18.778 6.239 -6.098 1.00 54.43 H new ATOM 0 HB1 ALA A 17 -18.447 5.650 -8.478 1.00 34.22 H new ATOM 0 HB2 ALA A 17 -16.919 5.602 -7.567 1.00 34.22 H new ATOM 0 HB3 ALA A 17 -17.753 4.087 -7.986 1.00 34.22 H new ATOM 268 N PHE A 18 -20.166 3.288 -6.461 1.00 44.04 N ATOM 269 CA PHE A 18 -21.444 2.603 -6.615 1.00 63.03 C ATOM 270 C PHE A 18 -22.327 2.819 -5.390 1.00 74.12 C ATOM 271 O PHE A 18 -23.539 2.997 -5.510 1.00 70.33 O ATOM 272 CB PHE A 18 -21.220 1.106 -6.840 1.00 33.05 C ATOM 273 CG PHE A 18 -22.361 0.429 -7.545 1.00 24.24 C ATOM 274 CD1 PHE A 18 -22.418 0.400 -8.929 1.00 24.34 C ATOM 275 CD2 PHE A 18 -23.376 -0.178 -6.823 1.00 60.32 C ATOM 276 CE1 PHE A 18 -23.465 -0.223 -9.581 1.00 13.14 C ATOM 277 CE2 PHE A 18 -24.426 -0.803 -7.470 1.00 1.24 C ATOM 278 CZ PHE A 18 -24.471 -0.824 -8.850 1.00 33.11 C ATOM 0 H PHE A 18 -19.378 2.671 -6.264 1.00 44.04 H new ATOM 0 HA PHE A 18 -21.951 3.022 -7.484 1.00 63.03 H new ATOM 0 HB2 PHE A 18 -20.309 0.966 -7.422 1.00 33.05 H new ATOM 0 HB3 PHE A 18 -21.060 0.622 -5.877 1.00 33.05 H new ATOM 0 HD1 PHE A 18 -21.635 0.870 -9.505 1.00 24.34 H new ATOM 0 HD2 PHE A 18 -23.347 -0.163 -5.744 1.00 60.32 H new ATOM 0 HE1 PHE A 18 -23.497 -0.240 -10.660 1.00 13.14 H new ATOM 0 HE2 PHE A 18 -25.210 -1.274 -6.896 1.00 1.24 H new ATOM 0 HZ PHE A 18 -25.292 -1.310 -9.357 1.00 33.11 H new ATOM 288 N GLU A 19 -21.711 2.801 -4.213 1.00 1.14 N ATOM 289 CA GLU A 19 -22.442 2.993 -2.965 1.00 43.45 C ATOM 290 C GLU A 19 -22.782 4.466 -2.756 1.00 2.23 C ATOM 291 O GLU A 19 -23.767 4.800 -2.097 1.00 30.35 O ATOM 292 CB GLU A 19 -21.622 2.475 -1.783 1.00 25.44 C ATOM 293 CG GLU A 19 -22.108 2.982 -0.435 1.00 42.15 C ATOM 294 CD GLU A 19 -21.958 1.950 0.666 1.00 43.35 C ATOM 295 OE1 GLU A 19 -20.891 1.304 0.730 1.00 30.24 O ATOM 296 OE2 GLU A 19 -22.906 1.789 1.462 1.00 40.04 O ATOM 0 H GLU A 19 -20.708 2.656 -4.097 1.00 1.14 H new ATOM 0 HA GLU A 19 -23.372 2.428 -3.027 1.00 43.45 H new ATOM 0 HB2 GLU A 19 -21.649 1.385 -1.783 1.00 25.44 H new ATOM 0 HB3 GLU A 19 -20.581 2.768 -1.918 1.00 25.44 H new ATOM 0 HG2 GLU A 19 -21.550 3.879 -0.166 1.00 42.15 H new ATOM 0 HG3 GLU A 19 -23.156 3.271 -0.516 1.00 42.15 H new ATOM 303 N HIS A 20 -21.959 5.344 -3.321 1.00 23.22 N ATOM 304 CA HIS A 20 -22.171 6.781 -3.196 1.00 54.42 C ATOM 305 C HIS A 20 -23.380 7.225 -4.016 1.00 25.12 C ATOM 306 O HIS A 20 -24.114 8.129 -3.618 1.00 5.42 O ATOM 307 CB HIS A 20 -20.926 7.544 -3.649 1.00 22.20 C ATOM 308 CG HIS A 20 -21.008 9.020 -3.413 1.00 14.42 C ATOM 309 ND1 HIS A 20 -21.885 9.843 -4.089 1.00 22.22 N ATOM 310 CD2 HIS A 20 -20.319 9.822 -2.568 1.00 23.23 C ATOM 311 CE1 HIS A 20 -21.729 11.086 -3.671 1.00 54.41 C ATOM 312 NE2 HIS A 20 -20.785 11.101 -2.748 1.00 32.24 N ATOM 0 H HIS A 20 -21.139 5.085 -3.870 1.00 23.22 H new ATOM 0 HA HIS A 20 -22.363 7.005 -2.147 1.00 54.42 H new ATOM 0 HB2 HIS A 20 -20.057 7.148 -3.124 1.00 22.20 H new ATOM 0 HB3 HIS A 20 -20.766 7.363 -4.712 1.00 22.20 H new ATOM 0 HD2 HIS A 20 -19.546 9.513 -1.880 1.00 23.23 H new ATOM 0 HE1 HIS A 20 -22.280 11.945 -4.024 1.00 54.41 H new ATOM 0 HE2 HIS A 20 -20.456 11.928 -2.250 1.00 32.24 H new ATOM 320 N SER A 21 -23.579 6.583 -5.162 1.00 60.52 N ATOM 321 CA SER A 21 -24.695 6.914 -6.040 1.00 32.10 C ATOM 322 C SER A 21 -25.973 6.218 -5.580 1.00 42.14 C ATOM 323 O SER A 21 -27.067 6.774 -5.683 1.00 63.43 O ATOM 324 CB SER A 21 -24.374 6.515 -7.482 1.00 21.15 C ATOM 325 OG SER A 21 -23.141 7.072 -7.902 1.00 41.32 O ATOM 0 H SER A 21 -22.982 5.830 -5.505 1.00 60.52 H new ATOM 0 HA SER A 21 -24.852 7.992 -5.996 1.00 32.10 H new ATOM 0 HB2 SER A 21 -24.332 5.429 -7.561 1.00 21.15 H new ATOM 0 HB3 SER A 21 -25.173 6.852 -8.142 1.00 21.15 H new ATOM 0 HG SER A 21 -22.402 6.527 -7.560 1.00 41.32 H new ATOM 331 N ARG A 22 -25.825 4.999 -5.073 1.00 72.52 N ATOM 332 CA ARG A 22 -26.966 4.225 -4.599 1.00 14.23 C ATOM 333 C ARG A 22 -27.719 4.981 -3.507 1.00 71.43 C ATOM 334 O ARG A 22 -28.950 4.999 -3.487 1.00 60.04 O ATOM 335 CB ARG A 22 -26.504 2.867 -4.068 1.00 1.14 C ATOM 336 CG ARG A 22 -26.090 1.895 -5.160 1.00 72.30 C ATOM 337 CD ARG A 22 -27.112 0.781 -5.331 1.00 10.50 C ATOM 338 NE ARG A 22 -26.977 -0.248 -4.304 1.00 64.22 N ATOM 339 CZ ARG A 22 -27.917 -1.147 -4.036 1.00 53.01 C ATOM 340 NH1 ARG A 22 -29.056 -1.143 -4.716 1.00 3.12 N ATOM 341 NH2 ARG A 22 -27.720 -2.053 -3.087 1.00 0.33 N ATOM 0 H ARG A 22 -24.926 4.526 -4.980 1.00 72.52 H new ATOM 0 HA ARG A 22 -27.641 4.067 -5.440 1.00 14.23 H new ATOM 0 HB2 ARG A 22 -25.664 3.018 -3.390 1.00 1.14 H new ATOM 0 HB3 ARG A 22 -27.309 2.422 -3.483 1.00 1.14 H new ATOM 0 HG2 ARG A 22 -25.974 2.432 -6.102 1.00 72.30 H new ATOM 0 HG3 ARG A 22 -25.118 1.465 -4.917 1.00 72.30 H new ATOM 0 HD2 ARG A 22 -28.117 1.202 -5.293 1.00 10.50 H new ATOM 0 HD3 ARG A 22 -26.993 0.328 -6.315 1.00 10.50 H new ATOM 0 HE ARG A 22 -26.113 -0.278 -3.763 1.00 64.22 H new ATOM 0 HH11 ARG A 22 -29.211 -0.448 -5.447 1.00 3.12 H new ATOM 0 HH12 ARG A 22 -29.776 -1.835 -4.508 1.00 3.12 H new ATOM 0 HH21 ARG A 22 -26.846 -2.060 -2.562 1.00 0.33 H new ATOM 0 HH22 ARG A 22 -28.443 -2.743 -2.882 1.00 0.33 H new ATOM 355 N ARG A 23 -26.971 5.602 -2.601 1.00 72.14 N ATOM 356 CA ARG A 23 -27.568 6.357 -1.506 1.00 44.12 C ATOM 357 C ARG A 23 -28.472 7.465 -2.039 1.00 31.43 C ATOM 358 O ARG A 23 -29.426 7.873 -1.377 1.00 14.33 O ATOM 359 CB ARG A 23 -26.476 6.958 -0.619 1.00 2.11 C ATOM 360 CG ARG A 23 -26.935 8.171 0.175 1.00 63.54 C ATOM 361 CD ARG A 23 -26.165 8.306 1.479 1.00 11.50 C ATOM 362 NE ARG A 23 -27.035 8.677 2.592 1.00 73.50 N ATOM 363 CZ ARG A 23 -27.916 7.849 3.143 1.00 73.13 C ATOM 364 NH1 ARG A 23 -28.043 6.611 2.686 1.00 23.52 N ATOM 365 NH2 ARG A 23 -28.673 8.259 4.153 1.00 44.33 N ATOM 0 H ARG A 23 -25.951 5.597 -2.604 1.00 72.14 H new ATOM 0 HA ARG A 23 -28.173 5.672 -0.913 1.00 44.12 H new ATOM 0 HB2 ARG A 23 -26.121 6.194 0.073 1.00 2.11 H new ATOM 0 HB3 ARG A 23 -25.628 7.242 -1.243 1.00 2.11 H new ATOM 0 HG2 ARG A 23 -26.800 9.072 -0.424 1.00 63.54 H new ATOM 0 HG3 ARG A 23 -28.001 8.086 0.387 1.00 63.54 H new ATOM 0 HD2 ARG A 23 -25.668 7.363 1.706 1.00 11.50 H new ATOM 0 HD3 ARG A 23 -25.384 9.058 1.363 1.00 11.50 H new ATOM 0 HE ARG A 23 -26.962 9.623 2.967 1.00 73.50 H new ATOM 0 HH11 ARG A 23 -27.464 6.292 1.910 1.00 23.52 H new ATOM 0 HH12 ARG A 23 -28.720 5.977 3.111 1.00 23.52 H new ATOM 0 HH21 ARG A 23 -28.579 9.211 4.507 1.00 44.33 H new ATOM 0 HH22 ARG A 23 -29.349 7.622 4.575 1.00 44.33 H new