USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 240 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 10 GLN : amide:sc= -0.935 K(o=-0.93,f=-3.1!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.0156 K(o=-0.016,f=-0.6) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.0998 X(o=-0.1,f=-0.13) USER MOD Single : A 63 TYR OH : rot -48:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 3.743 -23.051 0.360 1.00 43.35 N ATOM 92 CA GLU A 6 4.544 -22.237 1.267 1.00 64.42 C ATOM 93 C GLU A 6 5.423 -21.261 0.490 1.00 23.22 C ATOM 94 O GLU A 6 6.651 -21.331 0.550 1.00 11.31 O ATOM 95 CB GLU A 6 5.415 -23.130 2.153 1.00 21.25 C ATOM 96 CG GLU A 6 5.764 -22.503 3.493 1.00 44.35 C ATOM 97 CD GLU A 6 4.563 -22.375 4.408 1.00 35.33 C ATOM 98 OE1 GLU A 6 4.048 -21.247 4.557 1.00 74.12 O ATOM 99 OE2 GLU A 6 4.137 -23.403 4.976 1.00 2.44 O ATOM 0 HA GLU A 6 3.864 -21.664 1.897 1.00 64.42 H new ATOM 0 HB2 GLU A 6 4.896 -24.072 2.327 1.00 21.25 H new ATOM 0 HB3 GLU A 6 6.336 -23.367 1.621 1.00 21.25 H new ATOM 0 HG2 GLU A 6 6.527 -23.106 3.984 1.00 44.35 H new ATOM 0 HG3 GLU A 6 6.196 -21.516 3.327 1.00 44.35 H new ATOM 106 N VAL A 7 4.785 -20.351 -0.240 1.00 23.45 N ATOM 107 CA VAL A 7 5.508 -19.360 -1.028 1.00 74.30 C ATOM 108 C VAL A 7 6.563 -18.652 -0.187 1.00 2.23 C ATOM 109 O VAL A 7 7.652 -18.342 -0.670 1.00 4.12 O ATOM 110 CB VAL A 7 4.550 -18.310 -1.622 1.00 45.12 C ATOM 111 CG1 VAL A 7 3.743 -17.640 -0.521 1.00 41.42 C ATOM 112 CG2 VAL A 7 5.326 -17.279 -2.429 1.00 73.30 C ATOM 0 H VAL A 7 3.769 -20.280 -0.302 1.00 23.45 H new ATOM 0 HA VAL A 7 5.997 -19.897 -1.841 1.00 74.30 H new ATOM 0 HB VAL A 7 3.855 -18.815 -2.292 1.00 45.12 H new ATOM 0 HG11 VAL A 7 3.072 -16.901 -0.960 1.00 41.42 H new ATOM 0 HG12 VAL A 7 3.158 -18.391 0.010 1.00 41.42 H new ATOM 0 HG13 VAL A 7 4.419 -17.146 0.177 1.00 41.42 H new ATOM 0 HG21 VAL A 7 4.634 -16.544 -2.842 1.00 73.30 H new ATOM 0 HG22 VAL A 7 6.045 -16.777 -1.782 1.00 73.30 H new ATOM 0 HG23 VAL A 7 5.855 -17.776 -3.242 1.00 73.30 H new ATOM 122 N PHE A 8 6.234 -18.398 1.075 1.00 34.25 N ATOM 123 CA PHE A 8 7.153 -17.725 1.985 1.00 22.44 C ATOM 124 C PHE A 8 8.513 -18.418 1.994 1.00 1.55 C ATOM 125 O PHE A 8 9.548 -17.774 2.164 1.00 0.31 O ATOM 126 CB PHE A 8 6.574 -17.697 3.401 1.00 14.51 C ATOM 127 CG PHE A 8 7.520 -17.139 4.425 1.00 2.32 C ATOM 128 CD1 PHE A 8 7.740 -15.774 4.514 1.00 44.45 C ATOM 129 CD2 PHE A 8 8.190 -17.980 5.299 1.00 2.52 C ATOM 130 CE1 PHE A 8 8.611 -15.257 5.455 1.00 14.10 C ATOM 131 CE2 PHE A 8 9.061 -17.469 6.243 1.00 41.40 C ATOM 132 CZ PHE A 8 9.273 -16.106 6.320 1.00 14.22 C ATOM 0 H PHE A 8 5.337 -18.648 1.491 1.00 34.25 H new ATOM 0 HA PHE A 8 7.287 -16.702 1.635 1.00 22.44 H new ATOM 0 HB2 PHE A 8 5.661 -17.102 3.400 1.00 14.51 H new ATOM 0 HB3 PHE A 8 6.294 -18.710 3.690 1.00 14.51 H new ATOM 0 HD1 PHE A 8 7.225 -15.106 3.840 1.00 44.45 H new ATOM 0 HD2 PHE A 8 8.030 -19.047 5.242 1.00 2.52 H new ATOM 0 HE1 PHE A 8 8.773 -14.191 5.514 1.00 14.10 H new ATOM 0 HE2 PHE A 8 9.575 -18.135 6.920 1.00 41.40 H new ATOM 0 HZ PHE A 8 9.955 -15.705 7.055 1.00 14.22 H new ATOM 142 N ALA A 9 8.502 -19.734 1.811 1.00 15.23 N ATOM 143 CA ALA A 9 9.733 -20.514 1.797 1.00 53.12 C ATOM 144 C ALA A 9 10.730 -19.948 0.791 1.00 14.33 C ATOM 145 O ALA A 9 11.940 -20.093 0.956 1.00 64.44 O ATOM 146 CB ALA A 9 9.431 -21.971 1.480 1.00 34.11 C ATOM 0 H ALA A 9 7.654 -20.283 1.670 1.00 15.23 H new ATOM 0 HA ALA A 9 10.183 -20.455 2.788 1.00 53.12 H new ATOM 0 HB1 ALA A 9 10.360 -22.542 1.473 1.00 34.11 H new ATOM 0 HB2 ALA A 9 8.761 -22.377 2.238 1.00 34.11 H new ATOM 0 HB3 ALA A 9 8.955 -22.039 0.502 1.00 34.11 H new ATOM 152 N GLN A 10 10.212 -19.303 -0.249 1.00 51.41 N ATOM 153 CA GLN A 10 11.058 -18.716 -1.282 1.00 30.13 C ATOM 154 C GLN A 10 12.123 -17.815 -0.666 1.00 1.12 C ATOM 155 O GLN A 10 13.219 -17.671 -1.208 1.00 71.22 O ATOM 156 CB GLN A 10 10.210 -17.919 -2.274 1.00 14.43 C ATOM 157 CG GLN A 10 9.714 -16.592 -1.721 1.00 52.03 C ATOM 158 CD GLN A 10 10.666 -15.448 -2.007 1.00 65.05 C ATOM 159 OE1 GLN A 10 11.504 -15.532 -2.906 1.00 61.41 O ATOM 160 NE2 GLN A 10 10.543 -14.369 -1.243 1.00 24.31 N ATOM 0 H GLN A 10 9.211 -19.174 -0.399 1.00 51.41 H new ATOM 0 HA GLN A 10 11.557 -19.527 -1.812 1.00 30.13 H new ATOM 0 HB2 GLN A 10 10.797 -17.732 -3.173 1.00 14.43 H new ATOM 0 HB3 GLN A 10 9.353 -18.522 -2.573 1.00 14.43 H new ATOM 0 HG2 GLN A 10 8.739 -16.365 -2.152 1.00 52.03 H new ATOM 0 HG3 GLN A 10 9.573 -16.682 -0.644 1.00 52.03 H new ATOM 0 HE21 GLN A 10 9.835 -14.342 -0.509 1.00 24.31 H new ATOM 0 HE22 GLN A 10 11.157 -13.567 -1.390 1.00 24.31 H new ATOM 169 N VAL A 11 11.794 -17.209 0.471 1.00 73.14 N ATOM 170 CA VAL A 11 12.722 -16.322 1.161 1.00 23.11 C ATOM 171 C VAL A 11 14.020 -17.045 1.505 1.00 51.31 C ATOM 172 O VAL A 11 15.097 -16.660 1.050 1.00 64.22 O ATOM 173 CB VAL A 11 12.104 -15.758 2.454 1.00 75.11 C ATOM 174 CG1 VAL A 11 13.073 -14.808 3.140 1.00 23.21 C ATOM 175 CG2 VAL A 11 10.785 -15.062 2.153 1.00 11.33 C ATOM 0 H VAL A 11 10.891 -17.317 0.933 1.00 73.14 H new ATOM 0 HA VAL A 11 12.937 -15.498 0.481 1.00 23.11 H new ATOM 0 HB VAL A 11 11.905 -16.587 3.133 1.00 75.11 H new ATOM 0 HG11 VAL A 11 12.618 -14.420 4.051 1.00 23.21 H new ATOM 0 HG12 VAL A 11 13.990 -15.342 3.391 1.00 23.21 H new ATOM 0 HG13 VAL A 11 13.307 -13.980 2.470 1.00 23.21 H new ATOM 0 HG21 VAL A 11 10.362 -14.669 3.077 1.00 11.33 H new ATOM 0 HG22 VAL A 11 10.957 -14.242 1.456 1.00 11.33 H new ATOM 0 HG23 VAL A 11 10.090 -15.775 1.710 1.00 11.33 H new ATOM 185 N LYS A 12 13.910 -18.095 2.311 1.00 31.02 N ATOM 186 CA LYS A 12 15.074 -18.875 2.716 1.00 53.40 C ATOM 187 C LYS A 12 15.603 -19.706 1.552 1.00 44.11 C ATOM 188 O LYS A 12 16.804 -19.955 1.452 1.00 45.41 O ATOM 189 CB LYS A 12 14.717 -19.790 3.889 1.00 0.15 C ATOM 190 CG LYS A 12 14.027 -19.070 5.035 1.00 50.42 C ATOM 191 CD LYS A 12 13.653 -20.029 6.152 1.00 0.13 C ATOM 192 CE LYS A 12 14.879 -20.488 6.926 1.00 22.41 C ATOM 193 NZ LYS A 12 15.215 -19.556 8.037 1.00 5.23 N ATOM 0 H LYS A 12 13.026 -18.426 2.697 1.00 31.02 H new ATOM 0 HA LYS A 12 15.855 -18.181 3.029 1.00 53.40 H new ATOM 0 HB2 LYS A 12 14.069 -20.590 3.531 1.00 0.15 H new ATOM 0 HB3 LYS A 12 15.627 -20.260 4.262 1.00 0.15 H new ATOM 0 HG2 LYS A 12 14.684 -18.293 5.426 1.00 50.42 H new ATOM 0 HG3 LYS A 12 13.130 -18.573 4.666 1.00 50.42 H new ATOM 0 HD2 LYS A 12 12.953 -19.543 6.832 1.00 0.13 H new ATOM 0 HD3 LYS A 12 13.141 -20.895 5.733 1.00 0.13 H new ATOM 0 HE2 LYS A 12 14.701 -21.485 7.330 1.00 22.41 H new ATOM 0 HE3 LYS A 12 15.729 -20.565 6.248 1.00 22.41 H new ATOM 0 HZ1 LYS A 12 16.056 -19.904 8.540 1.00 5.23 H new ATOM 0 HZ2 LYS A 12 15.410 -18.610 7.650 1.00 5.23 H new ATOM 0 HZ3 LYS A 12 14.414 -19.501 8.698 1.00 5.23 H new ATOM 207 N GLN A 13 14.700 -20.131 0.675 1.00 51.23 N ATOM 208 CA GLN A 13 15.078 -20.933 -0.483 1.00 31.34 C ATOM 209 C GLN A 13 16.152 -20.230 -1.305 1.00 43.23 C ATOM 210 O GLN A 13 16.968 -20.877 -1.962 1.00 14.21 O ATOM 211 CB GLN A 13 13.854 -21.216 -1.355 1.00 51.04 C ATOM 212 CG GLN A 13 14.142 -22.142 -2.526 1.00 22.11 C ATOM 213 CD GLN A 13 12.951 -22.303 -3.450 1.00 43.31 C ATOM 214 OE1 GLN A 13 11.827 -21.943 -3.101 1.00 12.32 O ATOM 215 NE2 GLN A 13 13.192 -22.845 -4.638 1.00 23.52 N ATOM 0 H GLN A 13 13.702 -19.934 0.744 1.00 51.23 H new ATOM 0 HA GLN A 13 15.484 -21.878 -0.122 1.00 31.34 H new ATOM 0 HB2 GLN A 13 13.072 -21.658 -0.737 1.00 51.04 H new ATOM 0 HB3 GLN A 13 13.464 -20.272 -1.736 1.00 51.04 H new ATOM 0 HG2 GLN A 13 14.987 -21.752 -3.093 1.00 22.11 H new ATOM 0 HG3 GLN A 13 14.437 -23.120 -2.147 1.00 22.11 H new ATOM 0 HE21 GLN A 13 14.140 -23.129 -4.886 1.00 23.52 H new ATOM 0 HE22 GLN A 13 12.429 -22.977 -5.302 1.00 23.52 H new ATOM 224 N MET A 14 16.147 -18.901 -1.265 1.00 35.52 N ATOM 225 CA MET A 14 17.122 -18.110 -2.006 1.00 72.54 C ATOM 226 C MET A 14 18.545 -18.506 -1.625 1.00 51.52 C ATOM 227 O MET A 14 18.776 -19.076 -0.559 1.00 65.21 O ATOM 228 CB MET A 14 16.906 -16.619 -1.744 1.00 3.25 C ATOM 229 CG MET A 14 17.414 -15.725 -2.863 1.00 53.14 C ATOM 230 SD MET A 14 16.679 -14.079 -2.825 1.00 54.13 S ATOM 231 CE MET A 14 17.688 -13.286 -1.576 1.00 33.33 C ATOM 0 H MET A 14 15.478 -18.350 -0.727 1.00 35.52 H new ATOM 0 HA MET A 14 16.982 -18.308 -3.069 1.00 72.54 H new ATOM 0 HB2 MET A 14 15.842 -16.435 -1.598 1.00 3.25 H new ATOM 0 HB3 MET A 14 17.407 -16.345 -0.816 1.00 3.25 H new ATOM 0 HG2 MET A 14 18.498 -15.636 -2.788 1.00 53.14 H new ATOM 0 HG3 MET A 14 17.198 -16.193 -3.823 1.00 53.14 H new ATOM 0 HE1 MET A 14 17.355 -12.257 -1.438 1.00 33.33 H new ATOM 0 HE2 MET A 14 17.594 -13.827 -0.635 1.00 33.33 H new ATOM 0 HE3 MET A 14 18.731 -13.290 -1.894 1.00 33.33 H new ATOM 696 N SER A 42 26.029 -65.955 -1.515 1.00 1.03 N ATOM 697 CA SER A 42 27.427 -65.765 -1.145 1.00 52.41 C ATOM 698 C SER A 42 28.266 -65.394 -2.365 1.00 34.44 C ATOM 699 O SER A 42 27.731 -65.097 -3.433 1.00 0.51 O ATOM 700 CB SER A 42 27.982 -67.034 -0.496 1.00 42.12 C ATOM 701 OG SER A 42 28.820 -66.720 0.603 1.00 62.14 O ATOM 0 HA SER A 42 27.480 -64.946 -0.427 1.00 52.41 H new ATOM 0 HB2 SER A 42 27.159 -67.665 -0.161 1.00 42.12 H new ATOM 0 HB3 SER A 42 28.544 -67.608 -1.233 1.00 42.12 H new ATOM 0 HG SER A 42 29.161 -67.548 1.002 1.00 62.14 H new ATOM 707 N PHE A 43 29.584 -65.416 -2.197 1.00 13.53 N ATOM 708 CA PHE A 43 30.498 -65.081 -3.282 1.00 61.34 C ATOM 709 C PHE A 43 30.591 -66.226 -4.287 1.00 54.13 C ATOM 710 O PHE A 43 30.817 -66.004 -5.477 1.00 72.32 O ATOM 711 CB PHE A 43 31.888 -64.762 -2.727 1.00 54.41 C ATOM 712 CG PHE A 43 32.906 -64.469 -3.792 1.00 32.12 C ATOM 713 CD1 PHE A 43 32.620 -63.583 -4.818 1.00 11.23 C ATOM 714 CD2 PHE A 43 34.149 -65.081 -3.767 1.00 12.10 C ATOM 715 CE1 PHE A 43 33.555 -63.311 -5.799 1.00 32.11 C ATOM 716 CE2 PHE A 43 35.088 -64.813 -4.745 1.00 12.30 C ATOM 717 CZ PHE A 43 34.790 -63.928 -5.763 1.00 0.21 C ATOM 0 H PHE A 43 30.043 -65.662 -1.320 1.00 13.53 H new ATOM 0 HA PHE A 43 30.108 -64.201 -3.794 1.00 61.34 H new ATOM 0 HB2 PHE A 43 31.816 -63.904 -2.059 1.00 54.41 H new ATOM 0 HB3 PHE A 43 32.233 -65.604 -2.128 1.00 54.41 H new ATOM 0 HD1 PHE A 43 31.655 -63.099 -4.852 1.00 11.23 H new ATOM 0 HD2 PHE A 43 34.387 -65.775 -2.974 1.00 12.10 H new ATOM 0 HE1 PHE A 43 33.320 -62.617 -6.592 1.00 32.11 H new ATOM 0 HE2 PHE A 43 36.054 -65.295 -4.713 1.00 12.30 H new ATOM 0 HZ PHE A 43 35.522 -63.719 -6.529 1.00 0.21 H new ATOM 727 N ILE A 44 30.415 -67.449 -3.799 1.00 73.23 N ATOM 728 CA ILE A 44 30.478 -68.628 -4.654 1.00 33.31 C ATOM 729 C ILE A 44 29.445 -68.552 -5.773 1.00 35.12 C ATOM 730 O ILE A 44 29.604 -69.177 -6.821 1.00 51.51 O ATOM 731 CB ILE A 44 30.250 -69.921 -3.848 1.00 4.33 C ATOM 732 CG1 ILE A 44 28.969 -69.811 -3.018 1.00 24.50 C ATOM 733 CG2 ILE A 44 31.446 -70.203 -2.951 1.00 4.33 C ATOM 734 CD1 ILE A 44 28.362 -71.151 -2.665 1.00 72.13 C ATOM 0 H ILE A 44 30.228 -67.649 -2.817 1.00 73.23 H new ATOM 0 HA ILE A 44 31.478 -68.650 -5.087 1.00 33.31 H new ATOM 0 HB ILE A 44 30.139 -70.752 -4.545 1.00 4.33 H new ATOM 0 HG12 ILE A 44 29.186 -69.266 -2.099 1.00 24.50 H new ATOM 0 HG13 ILE A 44 28.236 -69.224 -3.571 1.00 24.50 H new ATOM 0 HG21 ILE A 44 31.270 -71.120 -2.388 1.00 4.33 H new ATOM 0 HG22 ILE A 44 32.340 -70.319 -3.563 1.00 4.33 H new ATOM 0 HG23 ILE A 44 31.585 -69.373 -2.259 1.00 4.33 H new ATOM 0 HD11 ILE A 44 27.457 -70.997 -2.077 1.00 72.13 H new ATOM 0 HD12 ILE A 44 28.113 -71.690 -3.579 1.00 72.13 H new ATOM 0 HD13 ILE A 44 29.078 -71.733 -2.084 1.00 72.13 H new ATOM 746 N GLU A 45 28.386 -67.781 -5.542 1.00 63.14 N ATOM 747 CA GLU A 45 27.327 -67.623 -6.532 1.00 44.33 C ATOM 748 C GLU A 45 27.881 -67.050 -7.834 1.00 72.32 C ATOM 749 O GLU A 45 27.279 -67.203 -8.897 1.00 62.53 O ATOM 750 CB GLU A 45 26.224 -66.712 -5.990 1.00 41.42 C ATOM 751 CG GLU A 45 24.986 -67.463 -5.529 1.00 42.34 C ATOM 752 CD GLU A 45 23.720 -66.641 -5.669 1.00 14.34 C ATOM 753 OE1 GLU A 45 23.724 -65.468 -5.239 1.00 0.01 O ATOM 754 OE2 GLU A 45 22.725 -67.170 -6.206 1.00 55.54 O ATOM 0 H GLU A 45 28.239 -67.257 -4.679 1.00 63.14 H new ATOM 0 HA GLU A 45 26.907 -68.607 -6.738 1.00 44.33 H new ATOM 0 HB2 GLU A 45 26.620 -66.134 -5.155 1.00 41.42 H new ATOM 0 HB3 GLU A 45 25.939 -66.000 -6.765 1.00 41.42 H new ATOM 0 HG2 GLU A 45 24.885 -68.380 -6.109 1.00 42.34 H new ATOM 0 HG3 GLU A 45 25.111 -67.757 -4.487 1.00 42.34 H new ATOM 761 N ASP A 46 29.030 -66.390 -7.742 1.00 31.22 N ATOM 762 CA ASP A 46 29.666 -65.795 -8.911 1.00 53.34 C ATOM 763 C ASP A 46 30.040 -66.866 -9.931 1.00 31.01 C ATOM 764 O ASP A 46 30.292 -66.566 -11.099 1.00 3.24 O ATOM 765 CB ASP A 46 30.912 -65.010 -8.497 1.00 75.10 C ATOM 766 CG ASP A 46 31.761 -64.602 -9.685 1.00 35.20 C ATOM 767 OD1 ASP A 46 31.188 -64.134 -10.691 1.00 74.03 O ATOM 768 OD2 ASP A 46 32.998 -64.750 -9.608 1.00 71.41 O ATOM 0 H ASP A 46 29.540 -66.254 -6.869 1.00 31.22 H new ATOM 0 HA ASP A 46 28.953 -65.112 -9.373 1.00 53.34 H new ATOM 0 HB2 ASP A 46 30.610 -64.119 -7.947 1.00 75.10 H new ATOM 0 HB3 ASP A 46 31.511 -65.617 -7.818 1.00 75.10 H new ATOM 773 N LEU A 47 30.075 -68.116 -9.482 1.00 52.12 N ATOM 774 CA LEU A 47 30.419 -69.233 -10.355 1.00 43.21 C ATOM 775 C LEU A 47 29.435 -69.341 -11.515 1.00 41.14 C ATOM 776 O LEU A 47 29.725 -69.971 -12.533 1.00 22.50 O ATOM 777 CB LEU A 47 30.435 -70.540 -9.561 1.00 71.22 C ATOM 778 CG LEU A 47 31.790 -70.965 -8.994 1.00 60.13 C ATOM 779 CD1 LEU A 47 32.345 -69.889 -8.074 1.00 51.23 C ATOM 780 CD2 LEU A 47 31.667 -72.290 -8.255 1.00 43.33 C ATOM 0 H LEU A 47 29.869 -68.381 -8.519 1.00 52.12 H new ATOM 0 HA LEU A 47 31.413 -69.051 -10.763 1.00 43.21 H new ATOM 0 HB2 LEU A 47 29.731 -70.448 -8.734 1.00 71.22 H new ATOM 0 HB3 LEU A 47 30.067 -71.338 -10.206 1.00 71.22 H new ATOM 0 HG LEU A 47 32.484 -71.098 -9.824 1.00 60.13 H new ATOM 0 HD11 LEU A 47 33.310 -70.209 -7.680 1.00 51.23 H new ATOM 0 HD12 LEU A 47 32.471 -68.962 -8.633 1.00 51.23 H new ATOM 0 HD13 LEU A 47 31.653 -69.724 -7.248 1.00 51.23 H new ATOM 0 HD21 LEU A 47 32.641 -72.577 -7.858 1.00 43.33 H new ATOM 0 HD22 LEU A 47 30.958 -72.184 -7.434 1.00 43.33 H new ATOM 0 HD23 LEU A 47 31.314 -73.059 -8.943 1.00 43.33 H new ATOM 792 N LEU A 48 28.271 -68.720 -11.357 1.00 23.33 N ATOM 793 CA LEU A 48 27.244 -68.744 -12.392 1.00 60.42 C ATOM 794 C LEU A 48 27.751 -68.098 -13.678 1.00 22.54 C ATOM 795 O LEU A 48 27.187 -68.304 -14.752 1.00 51.45 O ATOM 796 CB LEU A 48 25.986 -68.022 -11.907 1.00 71.10 C ATOM 797 CG LEU A 48 25.905 -66.529 -12.224 1.00 51.53 C ATOM 798 CD1 LEU A 48 24.533 -65.980 -11.865 1.00 75.35 C ATOM 799 CD2 LEU A 48 26.995 -65.766 -11.486 1.00 25.54 C ATOM 0 H LEU A 48 28.015 -68.194 -10.522 1.00 23.33 H new ATOM 0 HA LEU A 48 27.000 -69.785 -12.602 1.00 60.42 H new ATOM 0 HB2 LEU A 48 25.117 -68.514 -12.345 1.00 71.10 H new ATOM 0 HB3 LEU A 48 25.913 -68.148 -10.827 1.00 71.10 H new ATOM 0 HG LEU A 48 26.058 -66.397 -13.295 1.00 51.53 H new ATOM 0 HD11 LEU A 48 24.495 -64.916 -12.098 1.00 75.35 H new ATOM 0 HD12 LEU A 48 23.769 -66.505 -12.439 1.00 75.35 H new ATOM 0 HD13 LEU A 48 24.350 -66.125 -10.800 1.00 75.35 H new ATOM 0 HD21 LEU A 48 26.921 -64.705 -11.724 1.00 25.54 H new ATOM 0 HD22 LEU A 48 26.874 -65.906 -10.412 1.00 25.54 H new ATOM 0 HD23 LEU A 48 27.972 -66.140 -11.793 1.00 25.54 H new ATOM 811 N PHE A 49 28.821 -67.319 -13.560 1.00 12.33 N ATOM 812 CA PHE A 49 29.405 -66.643 -14.712 1.00 64.55 C ATOM 813 C PHE A 49 29.902 -67.655 -15.741 1.00 62.11 C ATOM 814 O PHE A 49 30.124 -67.317 -16.903 1.00 4.22 O ATOM 815 CB PHE A 49 30.559 -65.740 -14.270 1.00 72.45 C ATOM 816 CG PHE A 49 31.861 -66.470 -14.101 1.00 74.21 C ATOM 817 CD1 PHE A 49 33.003 -66.038 -14.755 1.00 53.43 C ATOM 818 CD2 PHE A 49 31.942 -67.589 -13.288 1.00 71.21 C ATOM 819 CE1 PHE A 49 34.202 -66.707 -14.601 1.00 44.44 C ATOM 820 CE2 PHE A 49 33.139 -68.262 -13.130 1.00 12.00 C ATOM 821 CZ PHE A 49 34.270 -67.821 -13.788 1.00 41.04 C ATOM 0 H PHE A 49 29.301 -67.140 -12.678 1.00 12.33 H new ATOM 0 HA PHE A 49 28.630 -66.031 -15.174 1.00 64.55 H new ATOM 0 HB2 PHE A 49 30.690 -64.945 -15.005 1.00 72.45 H new ATOM 0 HB3 PHE A 49 30.295 -65.262 -13.327 1.00 72.45 H new ATOM 0 HD1 PHE A 49 32.956 -65.168 -15.393 1.00 53.43 H new ATOM 0 HD2 PHE A 49 31.060 -67.939 -12.772 1.00 71.21 H new ATOM 0 HE1 PHE A 49 35.085 -66.359 -15.116 1.00 44.44 H new ATOM 0 HE2 PHE A 49 33.190 -69.132 -12.492 1.00 12.00 H new ATOM 0 HZ PHE A 49 35.206 -68.346 -13.667 1.00 41.04 H new ATOM 831 N ASN A 50 30.075 -68.898 -15.304 1.00 74.40 N ATOM 832 CA ASN A 50 30.546 -69.960 -16.186 1.00 22.12 C ATOM 833 C ASN A 50 29.391 -70.855 -16.626 1.00 45.31 C ATOM 834 O ASN A 50 29.484 -71.557 -17.633 1.00 42.33 O ATOM 835 CB ASN A 50 31.616 -70.798 -15.482 1.00 72.14 C ATOM 836 CG ASN A 50 32.625 -71.380 -16.453 1.00 43.11 C ATOM 837 OD1 ASN A 50 32.382 -71.438 -17.658 1.00 71.15 O ATOM 838 ND2 ASN A 50 33.766 -71.814 -15.930 1.00 61.43 N ATOM 0 H ASN A 50 29.896 -69.195 -14.345 1.00 74.40 H new ATOM 0 HA ASN A 50 30.980 -69.497 -17.072 1.00 22.12 H new ATOM 0 HB2 ASN A 50 32.135 -70.179 -14.750 1.00 72.14 H new ATOM 0 HB3 ASN A 50 31.136 -71.608 -14.932 1.00 72.14 H new ATOM 0 HD21 ASN A 50 34.484 -72.215 -16.534 1.00 61.43 H new ATOM 0 HD22 ASN A 50 33.925 -71.746 -14.925 1.00 61.43 H new ATOM 845 N LYS A 51 28.303 -70.824 -15.865 1.00 11.12 N ATOM 846 CA LYS A 51 27.128 -71.630 -16.176 1.00 1.52 C ATOM 847 C LYS A 51 26.104 -70.817 -16.962 1.00 61.42 C ATOM 848 O LYS A 51 24.901 -71.065 -16.876 1.00 23.44 O ATOM 849 CB LYS A 51 26.494 -72.161 -14.889 1.00 35.13 C ATOM 850 CG LYS A 51 25.710 -73.448 -15.083 1.00 40.31 C ATOM 851 CD LYS A 51 25.139 -73.957 -13.770 1.00 42.12 C ATOM 852 CE LYS A 51 23.876 -74.774 -13.991 1.00 72.34 C ATOM 853 NZ LYS A 51 24.180 -76.135 -14.515 1.00 50.20 N ATOM 0 H LYS A 51 28.210 -70.249 -15.028 1.00 11.12 H new ATOM 0 HA LYS A 51 27.447 -72.472 -16.791 1.00 1.52 H new ATOM 0 HB2 LYS A 51 27.278 -72.331 -14.151 1.00 35.13 H new ATOM 0 HB3 LYS A 51 25.830 -71.399 -14.480 1.00 35.13 H new ATOM 0 HG2 LYS A 51 24.899 -73.278 -15.792 1.00 40.31 H new ATOM 0 HG3 LYS A 51 26.359 -74.208 -15.518 1.00 40.31 H new ATOM 0 HD2 LYS A 51 25.884 -74.568 -13.260 1.00 42.12 H new ATOM 0 HD3 LYS A 51 24.918 -73.113 -13.117 1.00 42.12 H new ATOM 0 HE2 LYS A 51 23.330 -74.860 -13.051 1.00 72.34 H new ATOM 0 HE3 LYS A 51 23.224 -74.252 -14.692 1.00 72.34 H new ATOM 0 HZ1 LYS A 51 23.293 -76.660 -14.652 1.00 50.20 H new ATOM 0 HZ2 LYS A 51 24.678 -76.054 -15.424 1.00 50.20 H new ATOM 0 HZ3 LYS A 51 24.781 -76.643 -13.835 1.00 50.20 H new ATOM 897 N LEU A 54 26.801 -71.266 -22.712 1.00 4.44 N ATOM 898 CA LEU A 54 26.010 -71.927 -23.743 1.00 32.30 C ATOM 899 C LEU A 54 24.637 -71.276 -23.878 1.00 3.21 C ATOM 900 O LEU A 54 24.019 -71.322 -24.941 1.00 42.30 O ATOM 901 CB LEU A 54 25.852 -73.414 -23.417 1.00 53.53 C ATOM 902 CG LEU A 54 24.835 -73.757 -22.328 1.00 24.52 C ATOM 903 CD1 LEU A 54 24.559 -75.253 -22.309 1.00 11.24 C ATOM 904 CD2 LEU A 54 25.332 -73.287 -20.968 1.00 75.51 C ATOM 0 HA LEU A 54 26.536 -71.823 -24.692 1.00 32.30 H new ATOM 0 HB2 LEU A 54 25.568 -73.938 -24.330 1.00 53.53 H new ATOM 0 HB3 LEU A 54 26.824 -73.805 -23.115 1.00 53.53 H new ATOM 0 HG LEU A 54 23.902 -73.239 -22.551 1.00 24.52 H new ATOM 0 HD11 LEU A 54 23.833 -75.479 -21.528 1.00 11.24 H new ATOM 0 HD12 LEU A 54 24.160 -75.562 -23.275 1.00 11.24 H new ATOM 0 HD13 LEU A 54 25.486 -75.791 -22.110 1.00 11.24 H new ATOM 0 HD21 LEU A 54 24.596 -73.539 -20.205 1.00 75.51 H new ATOM 0 HD22 LEU A 54 26.277 -73.778 -20.737 1.00 75.51 H new ATOM 0 HD23 LEU A 54 25.479 -72.207 -20.988 1.00 75.51 H new ATOM 916 N ALA A 55 24.168 -70.668 -22.794 1.00 15.35 N ATOM 917 CA ALA A 55 22.870 -70.003 -22.792 1.00 44.10 C ATOM 918 C ALA A 55 22.753 -69.025 -23.957 1.00 21.35 C ATOM 919 O ALA A 55 21.748 -69.009 -24.667 1.00 32.11 O ATOM 920 CB ALA A 55 22.648 -69.282 -21.471 1.00 3.13 C ATOM 0 H ALA A 55 24.667 -70.622 -21.906 1.00 15.35 H new ATOM 0 HA ALA A 55 22.099 -70.764 -22.911 1.00 44.10 H new ATOM 0 HB1 ALA A 55 21.675 -68.790 -21.484 1.00 3.13 H new ATOM 0 HB2 ALA A 55 22.680 -70.002 -20.654 1.00 3.13 H new ATOM 0 HB3 ALA A 55 23.430 -68.536 -21.328 1.00 3.13 H new ATOM 926 N ASP A 56 23.786 -68.212 -24.146 1.00 10.30 N ATOM 927 CA ASP A 56 23.799 -67.231 -25.225 1.00 52.10 C ATOM 928 C ASP A 56 23.714 -67.918 -26.585 1.00 2.54 C ATOM 929 O ASP A 56 23.227 -67.338 -27.555 1.00 11.35 O ATOM 930 CB ASP A 56 25.064 -66.375 -25.150 1.00 1.11 C ATOM 931 CG ASP A 56 24.862 -64.990 -25.733 1.00 33.10 C ATOM 932 OD1 ASP A 56 23.874 -64.325 -25.355 1.00 60.42 O ATOM 933 OD2 ASP A 56 25.691 -64.571 -26.566 1.00 45.24 O ATOM 0 H ASP A 56 24.625 -68.213 -23.566 1.00 10.30 H new ATOM 0 HA ASP A 56 22.927 -66.587 -25.108 1.00 52.10 H new ATOM 0 HB2 ASP A 56 25.378 -66.286 -24.110 1.00 1.11 H new ATOM 0 HB3 ASP A 56 25.871 -66.877 -25.684 1.00 1.11 H new ATOM 938 N ALA A 57 24.193 -69.156 -26.647 1.00 41.33 N ATOM 939 CA ALA A 57 24.171 -69.921 -27.887 1.00 73.53 C ATOM 940 C ALA A 57 22.797 -70.540 -28.126 1.00 43.41 C ATOM 941 O ALA A 57 22.357 -70.676 -29.267 1.00 11.13 O ATOM 942 CB ALA A 57 25.241 -71.003 -27.859 1.00 54.11 C ATOM 0 H ALA A 57 24.601 -69.650 -25.853 1.00 41.33 H new ATOM 0 HA ALA A 57 24.382 -69.238 -28.710 1.00 73.53 H new ATOM 0 HB1 ALA A 57 25.213 -71.567 -28.792 1.00 54.11 H new ATOM 0 HB2 ALA A 57 26.222 -70.542 -27.743 1.00 54.11 H new ATOM 0 HB3 ALA A 57 25.056 -71.677 -27.022 1.00 54.11 H new ATOM 948 N GLY A 58 22.125 -70.913 -27.042 1.00 34.14 N ATOM 949 CA GLY A 58 20.808 -71.513 -27.155 1.00 62.33 C ATOM 950 C GLY A 58 19.731 -70.493 -27.465 1.00 73.23 C ATOM 951 O GLY A 58 18.668 -70.839 -27.981 1.00 72.53 O ATOM 0 H GLY A 58 22.469 -70.811 -26.087 1.00 34.14 H new ATOM 0 HA2 GLY A 58 20.823 -72.270 -27.939 1.00 62.33 H new ATOM 0 HA3 GLY A 58 20.563 -72.023 -26.223 1.00 62.33 H new ATOM 955 N PHE A 59 20.004 -69.232 -27.149 1.00 13.22 N ATOM 956 CA PHE A 59 19.048 -68.158 -27.394 1.00 60.02 C ATOM 957 C PHE A 59 18.666 -68.097 -28.870 1.00 74.12 C ATOM 958 O PHE A 59 17.575 -67.648 -29.222 1.00 3.54 O ATOM 959 CB PHE A 59 19.633 -66.815 -26.951 1.00 74.24 C ATOM 960 CG PHE A 59 18.774 -65.638 -27.315 1.00 74.14 C ATOM 961 CD1 PHE A 59 17.593 -65.388 -26.634 1.00 62.04 C ATOM 962 CD2 PHE A 59 19.146 -64.782 -28.339 1.00 43.02 C ATOM 963 CE1 PHE A 59 16.801 -64.306 -26.967 1.00 15.54 C ATOM 964 CE2 PHE A 59 18.358 -63.698 -28.676 1.00 0.24 C ATOM 965 CZ PHE A 59 17.183 -63.460 -27.989 1.00 41.14 C ATOM 0 H PHE A 59 20.879 -68.928 -26.723 1.00 13.22 H new ATOM 0 HA PHE A 59 18.150 -68.365 -26.812 1.00 60.02 H new ATOM 0 HB2 PHE A 59 19.777 -66.829 -25.871 1.00 74.24 H new ATOM 0 HB3 PHE A 59 20.617 -66.690 -27.402 1.00 74.24 H new ATOM 0 HD1 PHE A 59 17.288 -66.046 -25.834 1.00 62.04 H new ATOM 0 HD2 PHE A 59 20.063 -64.964 -28.880 1.00 43.02 H new ATOM 0 HE1 PHE A 59 15.883 -64.122 -26.428 1.00 15.54 H new ATOM 0 HE2 PHE A 59 18.660 -63.038 -29.475 1.00 0.24 H new ATOM 0 HZ PHE A 59 16.565 -62.614 -28.251 1.00 41.14 H new ATOM 975 N MET A 60 19.572 -68.552 -29.729 1.00 73.42 N ATOM 976 CA MET A 60 19.330 -68.550 -31.167 1.00 74.43 C ATOM 977 C MET A 60 18.419 -69.707 -31.567 1.00 14.22 C ATOM 978 O MET A 60 17.593 -69.577 -32.471 1.00 42.10 O ATOM 979 CB MET A 60 20.653 -68.642 -31.929 1.00 42.31 C ATOM 980 CG MET A 60 20.489 -68.607 -33.440 1.00 15.42 C ATOM 981 SD MET A 60 19.952 -66.994 -34.043 1.00 22.22 S ATOM 982 CE MET A 60 19.909 -67.290 -35.809 1.00 31.43 C ATOM 0 H MET A 60 20.480 -68.927 -29.454 1.00 73.42 H new ATOM 0 HA MET A 60 18.835 -67.614 -31.425 1.00 74.43 H new ATOM 0 HB2 MET A 60 21.297 -67.818 -31.623 1.00 42.31 H new ATOM 0 HB3 MET A 60 21.161 -69.565 -31.648 1.00 42.31 H new ATOM 0 HG2 MET A 60 21.436 -68.870 -33.911 1.00 15.42 H new ATOM 0 HG3 MET A 60 19.764 -69.363 -33.741 1.00 15.42 H new ATOM 0 HE1 MET A 60 19.594 -66.382 -36.323 1.00 31.43 H new ATOM 0 HE2 MET A 60 20.903 -67.576 -36.154 1.00 31.43 H new ATOM 0 HE3 MET A 60 19.205 -68.093 -36.026 1.00 31.43 H new ATOM 992 N LYS A 61 18.574 -70.838 -30.888 1.00 30.33 N ATOM 993 CA LYS A 61 17.765 -72.018 -31.171 1.00 23.15 C ATOM 994 C LYS A 61 16.360 -71.864 -30.599 1.00 34.13 C ATOM 995 O LYS A 61 15.408 -72.464 -31.098 1.00 41.22 O ATOM 996 CB LYS A 61 18.430 -73.268 -30.589 1.00 75.34 C ATOM 997 CG LYS A 61 17.945 -74.563 -31.219 1.00 14.14 C ATOM 998 CD LYS A 61 18.331 -75.770 -30.380 1.00 1.41 C ATOM 999 CE LYS A 61 17.371 -75.971 -29.217 1.00 44.41 C ATOM 1000 NZ LYS A 61 17.852 -77.020 -28.276 1.00 42.21 N ATOM 0 H LYS A 61 19.253 -70.963 -30.137 1.00 30.33 H new ATOM 0 HA LYS A 61 17.688 -72.125 -32.253 1.00 23.15 H new ATOM 0 HB2 LYS A 61 19.509 -73.191 -30.722 1.00 75.34 H new ATOM 0 HB3 LYS A 61 18.243 -73.303 -29.516 1.00 75.34 H new ATOM 0 HG2 LYS A 61 16.862 -74.530 -31.333 1.00 14.14 H new ATOM 0 HG3 LYS A 61 18.368 -74.663 -32.219 1.00 14.14 H new ATOM 0 HD2 LYS A 61 18.338 -76.662 -31.006 1.00 1.41 H new ATOM 0 HD3 LYS A 61 19.344 -75.640 -29.999 1.00 1.41 H new ATOM 0 HE2 LYS A 61 17.249 -75.030 -28.680 1.00 44.41 H new ATOM 0 HE3 LYS A 61 16.389 -76.249 -29.600 1.00 44.41 H new ATOM 0 HZ1 LYS A 61 17.171 -77.127 -27.498 1.00 42.21 H new ATOM 0 HZ2 LYS A 61 17.945 -77.924 -28.782 1.00 42.21 H new ATOM 0 HZ3 LYS A 61 18.777 -76.743 -27.890 1.00 42.21 H new ATOM 1014 N GLN A 62 16.237 -71.056 -29.551 1.00 23.05 N ATOM 1015 CA GLN A 62 14.947 -70.823 -28.912 1.00 60.43 C ATOM 1016 C GLN A 62 13.901 -70.400 -29.938 1.00 72.11 C ATOM 1017 O GLN A 62 12.837 -71.012 -30.044 1.00 4.44 O ATOM 1018 CB GLN A 62 15.077 -69.753 -27.827 1.00 74.31 C ATOM 1019 CG GLN A 62 14.027 -69.866 -26.733 1.00 25.32 C ATOM 1020 CD GLN A 62 12.724 -69.185 -27.101 1.00 43.21 C ATOM 1021 OE1 GLN A 62 11.793 -69.824 -27.591 1.00 71.11 O ATOM 1022 NE2 GLN A 62 12.651 -67.880 -26.867 1.00 5.15 N ATOM 0 H GLN A 62 17.015 -70.552 -29.126 1.00 23.05 H new ATOM 0 HA GLN A 62 14.623 -71.757 -28.453 1.00 60.43 H new ATOM 0 HB2 GLN A 62 16.067 -69.822 -27.377 1.00 74.31 H new ATOM 0 HB3 GLN A 62 15.004 -68.768 -28.289 1.00 74.31 H new ATOM 0 HG2 GLN A 62 13.836 -70.919 -26.526 1.00 25.32 H new ATOM 0 HG3 GLN A 62 14.416 -69.426 -25.815 1.00 25.32 H new ATOM 0 HE21 GLN A 62 13.447 -67.390 -26.459 1.00 5.15 H new ATOM 0 HE22 GLN A 62 11.799 -67.368 -27.095 1.00 5.15 H new ATOM 1031 N TYR A 63 14.209 -69.351 -30.692 1.00 2.55 N ATOM 1032 CA TYR A 63 13.294 -68.844 -31.707 1.00 43.43 C ATOM 1033 C TYR A 63 13.121 -69.854 -32.838 1.00 3.44 C ATOM 1034 O TYR A 63 12.026 -70.024 -33.371 1.00 32.54 O ATOM 1035 CB TYR A 63 13.807 -67.516 -32.269 1.00 32.15 C ATOM 1036 CG TYR A 63 13.868 -66.408 -31.242 1.00 25.14 C ATOM 1037 CD1 TYR A 63 14.962 -65.554 -31.178 1.00 3.50 C ATOM 1038 CD2 TYR A 63 12.834 -66.216 -30.335 1.00 32.14 C ATOM 1039 CE1 TYR A 63 15.024 -64.540 -30.241 1.00 75.11 C ATOM 1040 CE2 TYR A 63 12.886 -65.204 -29.395 1.00 73.53 C ATOM 1041 CZ TYR A 63 13.983 -64.369 -29.352 1.00 74.34 C ATOM 1042 OH TYR A 63 14.039 -63.361 -28.417 1.00 72.33 O ATOM 0 H TYR A 63 15.086 -68.835 -30.619 1.00 2.55 H new ATOM 0 HA TYR A 63 12.324 -68.682 -31.237 1.00 43.43 H new ATOM 0 HB2 TYR A 63 14.802 -67.668 -32.687 1.00 32.15 H new ATOM 0 HB3 TYR A 63 13.161 -67.204 -33.090 1.00 32.15 H new ATOM 0 HD1 TYR A 63 15.778 -65.685 -31.873 1.00 3.50 H new ATOM 0 HD2 TYR A 63 11.974 -66.869 -30.365 1.00 32.14 H new ATOM 0 HE1 TYR A 63 15.882 -63.885 -30.205 1.00 75.11 H new ATOM 0 HE2 TYR A 63 12.072 -65.068 -28.698 1.00 73.53 H new ATOM 0 HH TYR A 63 14.909 -63.381 -27.966 1.00 72.33 H new ATOM 1052 N GLY A 64 14.213 -70.522 -33.198 1.00 1.31 N ATOM 1053 CA GLY A 64 14.162 -71.507 -34.262 1.00 24.10 C ATOM 1054 C GLY A 64 13.975 -70.877 -35.628 1.00 11.44 C ATOM 1055 O GLY A 64 14.524 -69.812 -35.907 1.00 3.54 O ATOM 0 H GLY A 64 15.131 -70.398 -32.772 1.00 1.31 H new ATOM 0 HA2 GLY A 64 15.083 -72.090 -34.257 1.00 24.10 H new ATOM 0 HA3 GLY A 64 13.344 -72.202 -34.071 1.00 24.10 H new