USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 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 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.18) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc=-0.00335 USER MOD Single : A 50 ASN : amide:sc= -0.32 X(o=-0.32,f=-0.32) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 161:sc= -0.0164 (180deg=-0.531) USER MOD Single : A 61 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0375) USER MOD Single : A 62 GLN : amide:sc= -1.11 X(o=-1.1,f=-1.1) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 8.698 -16.925 7.381 1.00 52.23 N ATOM 92 CA GLU A 6 9.900 -16.794 6.566 1.00 53.24 C ATOM 93 C GLU A 6 9.570 -16.192 5.203 1.00 51.33 C ATOM 94 O GLU A 6 9.782 -16.820 4.166 1.00 65.42 O ATOM 95 CB GLU A 6 10.571 -18.157 6.384 1.00 10.22 C ATOM 96 CG GLU A 6 11.355 -18.616 7.602 1.00 43.20 C ATOM 97 CD GLU A 6 12.777 -18.088 7.613 1.00 31.41 C ATOM 98 OE1 GLU A 6 13.063 -17.140 6.852 1.00 21.04 O ATOM 99 OE2 GLU A 6 13.603 -18.623 8.382 1.00 71.55 O ATOM 0 HA GLU A 6 10.587 -16.125 7.083 1.00 53.24 H new ATOM 0 HB2 GLU A 6 9.808 -18.900 6.152 1.00 10.22 H new ATOM 0 HB3 GLU A 6 11.242 -18.111 5.526 1.00 10.22 H new ATOM 0 HG2 GLU A 6 10.842 -18.286 8.505 1.00 43.20 H new ATOM 0 HG3 GLU A 6 11.376 -19.706 7.627 1.00 43.20 H new ATOM 106 N VAL A 7 9.048 -14.969 5.213 1.00 23.00 N ATOM 107 CA VAL A 7 8.689 -14.281 3.979 1.00 41.30 C ATOM 108 C VAL A 7 9.842 -14.303 2.982 1.00 71.14 C ATOM 109 O VAL A 7 9.628 -14.316 1.769 1.00 31.22 O ATOM 110 CB VAL A 7 8.286 -12.819 4.249 1.00 43.34 C ATOM 111 CG1 VAL A 7 6.928 -12.756 4.930 1.00 52.12 C ATOM 112 CG2 VAL A 7 9.346 -12.121 5.088 1.00 13.20 C ATOM 0 H VAL A 7 8.865 -14.435 6.062 1.00 23.00 H new ATOM 0 HA VAL A 7 7.837 -14.813 3.556 1.00 41.30 H new ATOM 0 HB VAL A 7 8.210 -12.299 3.294 1.00 43.34 H new ATOM 0 HG11 VAL A 7 6.660 -11.715 5.113 1.00 52.12 H new ATOM 0 HG12 VAL A 7 6.177 -13.216 4.288 1.00 52.12 H new ATOM 0 HG13 VAL A 7 6.971 -13.291 5.879 1.00 52.12 H new ATOM 0 HG21 VAL A 7 9.045 -11.089 5.269 1.00 13.20 H new ATOM 0 HG22 VAL A 7 9.456 -12.640 6.040 1.00 13.20 H new ATOM 0 HG23 VAL A 7 10.297 -12.134 4.556 1.00 13.20 H new ATOM 122 N PHE A 8 11.065 -14.308 3.500 1.00 25.00 N ATOM 123 CA PHE A 8 12.254 -14.328 2.655 1.00 73.51 C ATOM 124 C PHE A 8 12.202 -15.494 1.672 1.00 72.23 C ATOM 125 O PHE A 8 12.735 -15.411 0.566 1.00 61.43 O ATOM 126 CB PHE A 8 13.515 -14.428 3.515 1.00 44.32 C ATOM 127 CG PHE A 8 13.685 -13.278 4.466 1.00 54.41 C ATOM 128 CD1 PHE A 8 13.907 -11.995 3.991 1.00 61.34 C ATOM 129 CD2 PHE A 8 13.622 -13.479 5.835 1.00 13.14 C ATOM 130 CE1 PHE A 8 14.063 -10.935 4.863 1.00 12.41 C ATOM 131 CE2 PHE A 8 13.776 -12.422 6.713 1.00 62.14 C ATOM 132 CZ PHE A 8 13.998 -11.149 6.226 1.00 43.31 C ATOM 0 H PHE A 8 11.260 -14.298 4.501 1.00 25.00 H new ATOM 0 HA PHE A 8 12.282 -13.398 2.088 1.00 73.51 H new ATOM 0 HB2 PHE A 8 13.485 -15.358 4.083 1.00 44.32 H new ATOM 0 HB3 PHE A 8 14.387 -14.482 2.863 1.00 44.32 H new ATOM 0 HD1 PHE A 8 13.959 -11.822 2.926 1.00 61.34 H new ATOM 0 HD2 PHE A 8 13.451 -14.473 6.221 1.00 13.14 H new ATOM 0 HE1 PHE A 8 14.236 -9.940 4.479 1.00 12.41 H new ATOM 0 HE2 PHE A 8 13.723 -12.592 7.778 1.00 62.14 H new ATOM 0 HZ PHE A 8 14.121 -10.322 6.910 1.00 43.31 H new ATOM 142 N ALA A 9 11.556 -16.580 2.084 1.00 11.01 N ATOM 143 CA ALA A 9 11.433 -17.762 1.240 1.00 34.13 C ATOM 144 C ALA A 9 10.719 -17.432 -0.066 1.00 71.02 C ATOM 145 O ALA A 9 10.840 -18.161 -1.050 1.00 53.35 O ATOM 146 CB ALA A 9 10.694 -18.866 1.983 1.00 43.10 C ATOM 0 H ALA A 9 11.110 -16.666 2.997 1.00 11.01 H new ATOM 0 HA ALA A 9 12.437 -18.111 0.997 1.00 34.13 H new ATOM 0 HB1 ALA A 9 10.609 -19.743 1.341 1.00 43.10 H new ATOM 0 HB2 ALA A 9 11.245 -19.129 2.886 1.00 43.10 H new ATOM 0 HB3 ALA A 9 9.698 -18.518 2.255 1.00 43.10 H new ATOM 152 N GLN A 10 9.976 -16.330 -0.067 1.00 75.21 N ATOM 153 CA GLN A 10 9.241 -15.906 -1.253 1.00 44.52 C ATOM 154 C GLN A 10 10.167 -15.812 -2.462 1.00 31.42 C ATOM 155 O GLN A 10 9.754 -16.066 -3.594 1.00 3.33 O ATOM 156 CB GLN A 10 8.569 -14.554 -1.006 1.00 33.23 C ATOM 157 CG GLN A 10 9.541 -13.386 -0.979 1.00 23.20 C ATOM 158 CD GLN A 10 8.907 -12.111 -0.460 1.00 4.24 C ATOM 159 OE1 GLN A 10 7.846 -11.697 -0.926 1.00 52.22 O ATOM 160 NE2 GLN A 10 9.557 -11.480 0.512 1.00 54.11 N ATOM 0 H GLN A 10 9.867 -15.715 0.739 1.00 75.21 H new ATOM 0 HA GLN A 10 8.475 -16.653 -1.461 1.00 44.52 H new ATOM 0 HB2 GLN A 10 7.826 -14.380 -1.784 1.00 33.23 H new ATOM 0 HB3 GLN A 10 8.034 -14.592 -0.057 1.00 33.23 H new ATOM 0 HG2 GLN A 10 10.395 -13.644 -0.353 1.00 23.20 H new ATOM 0 HG3 GLN A 10 9.924 -13.214 -1.985 1.00 23.20 H new ATOM 0 HE21 GLN A 10 10.434 -11.859 0.869 1.00 54.11 H new ATOM 0 HE22 GLN A 10 9.179 -10.616 0.902 1.00 54.11 H new ATOM 169 N VAL A 11 11.421 -15.447 -2.214 1.00 53.12 N ATOM 170 CA VAL A 11 12.405 -15.321 -3.282 1.00 44.20 C ATOM 171 C VAL A 11 12.768 -16.685 -3.859 1.00 4.35 C ATOM 172 O VAL A 11 13.101 -16.804 -5.038 1.00 32.30 O ATOM 173 CB VAL A 11 13.688 -14.628 -2.784 1.00 71.30 C ATOM 174 CG1 VAL A 11 13.360 -13.278 -2.165 1.00 40.15 C ATOM 175 CG2 VAL A 11 14.420 -15.516 -1.789 1.00 62.01 C ATOM 0 H VAL A 11 11.779 -15.234 -1.283 1.00 53.12 H new ATOM 0 HA VAL A 11 11.950 -14.710 -4.061 1.00 44.20 H new ATOM 0 HB VAL A 11 14.344 -14.459 -3.638 1.00 71.30 H new ATOM 0 HG11 VAL A 11 14.278 -12.804 -1.819 1.00 40.15 H new ATOM 0 HG12 VAL A 11 12.882 -12.643 -2.910 1.00 40.15 H new ATOM 0 HG13 VAL A 11 12.684 -13.419 -1.321 1.00 40.15 H new ATOM 0 HG21 VAL A 11 15.324 -15.011 -1.447 1.00 62.01 H new ATOM 0 HG22 VAL A 11 13.772 -15.717 -0.936 1.00 62.01 H new ATOM 0 HG23 VAL A 11 14.689 -16.456 -2.270 1.00 62.01 H new ATOM 185 N LYS A 12 12.702 -17.712 -3.019 1.00 23.41 N ATOM 186 CA LYS A 12 13.022 -19.070 -3.444 1.00 10.01 C ATOM 187 C LYS A 12 12.017 -19.567 -4.478 1.00 61.21 C ATOM 188 O LYS A 12 12.344 -20.400 -5.323 1.00 42.23 O ATOM 189 CB LYS A 12 13.039 -20.013 -2.239 1.00 35.12 C ATOM 190 CG LYS A 12 13.675 -21.361 -2.530 1.00 3.11 C ATOM 191 CD LYS A 12 14.210 -22.010 -1.264 1.00 41.04 C ATOM 192 CE LYS A 12 15.315 -23.008 -1.574 1.00 61.32 C ATOM 193 NZ LYS A 12 16.315 -23.088 -0.474 1.00 20.14 N ATOM 0 H LYS A 12 12.430 -17.630 -2.039 1.00 23.41 H new ATOM 0 HA LYS A 12 14.011 -19.057 -3.901 1.00 10.01 H new ATOM 0 HB2 LYS A 12 13.579 -19.535 -1.422 1.00 35.12 H new ATOM 0 HB3 LYS A 12 12.016 -20.170 -1.897 1.00 35.12 H new ATOM 0 HG2 LYS A 12 12.940 -22.018 -2.994 1.00 3.11 H new ATOM 0 HG3 LYS A 12 14.487 -21.234 -3.246 1.00 3.11 H new ATOM 0 HD2 LYS A 12 14.591 -21.241 -0.592 1.00 41.04 H new ATOM 0 HD3 LYS A 12 13.398 -22.515 -0.742 1.00 41.04 H new ATOM 0 HE2 LYS A 12 14.879 -23.993 -1.740 1.00 61.32 H new ATOM 0 HE3 LYS A 12 15.815 -22.721 -2.499 1.00 61.32 H new ATOM 0 HZ1 LYS A 12 17.051 -23.779 -0.724 1.00 20.14 H new ATOM 0 HZ2 LYS A 12 16.750 -22.154 -0.332 1.00 20.14 H new ATOM 0 HZ3 LYS A 12 15.843 -23.387 0.403 1.00 20.14 H new ATOM 207 N GLN A 13 10.795 -19.050 -4.405 1.00 72.22 N ATOM 208 CA GLN A 13 9.743 -19.442 -5.336 1.00 64.14 C ATOM 209 C GLN A 13 10.192 -19.241 -6.780 1.00 40.01 C ATOM 210 O GLN A 13 9.725 -19.930 -7.687 1.00 4.03 O ATOM 211 CB GLN A 13 8.470 -18.638 -5.069 1.00 1.33 C ATOM 212 CG GLN A 13 7.849 -18.917 -3.710 1.00 13.33 C ATOM 213 CD GLN A 13 7.695 -20.399 -3.432 1.00 13.15 C ATOM 214 OE1 GLN A 13 8.481 -20.988 -2.689 1.00 41.03 O ATOM 215 NE2 GLN A 13 6.678 -21.011 -4.027 1.00 52.21 N ATOM 0 H GLN A 13 10.509 -18.359 -3.711 1.00 72.22 H new ATOM 0 HA GLN A 13 9.534 -20.501 -5.183 1.00 64.14 H new ATOM 0 HB2 GLN A 13 8.699 -17.575 -5.143 1.00 1.33 H new ATOM 0 HB3 GLN A 13 7.739 -18.862 -5.846 1.00 1.33 H new ATOM 0 HG2 GLN A 13 8.468 -18.468 -2.933 1.00 13.33 H new ATOM 0 HG3 GLN A 13 6.872 -18.438 -3.656 1.00 13.33 H new ATOM 0 HE21 GLN A 13 6.051 -20.484 -4.635 1.00 52.21 H new ATOM 0 HE22 GLN A 13 6.524 -22.008 -3.876 1.00 52.21 H new ATOM 224 N MET A 14 11.100 -18.292 -6.986 1.00 32.43 N ATOM 225 CA MET A 14 11.612 -18.002 -8.320 1.00 12.52 C ATOM 226 C MET A 14 12.919 -18.745 -8.574 1.00 44.33 C ATOM 227 O MET A 14 13.143 -19.272 -9.664 1.00 40.33 O ATOM 228 CB MET A 14 11.826 -16.496 -8.490 1.00 74.34 C ATOM 229 CG MET A 14 10.589 -15.668 -8.181 1.00 3.13 C ATOM 230 SD MET A 14 9.357 -15.741 -9.495 1.00 21.00 S ATOM 231 CE MET A 14 7.887 -15.229 -8.610 1.00 12.24 C ATOM 0 H MET A 14 11.496 -17.711 -6.247 1.00 32.43 H new ATOM 0 HA MET A 14 10.875 -18.342 -9.047 1.00 12.52 H new ATOM 0 HB2 MET A 14 12.639 -16.177 -7.838 1.00 74.34 H new ATOM 0 HB3 MET A 14 12.141 -16.295 -9.514 1.00 74.34 H new ATOM 0 HG2 MET A 14 10.144 -16.021 -7.251 1.00 3.13 H new ATOM 0 HG3 MET A 14 10.882 -14.630 -8.020 1.00 3.13 H new ATOM 0 HE1 MET A 14 7.036 -15.224 -9.291 1.00 12.24 H new ATOM 0 HE2 MET A 14 7.694 -15.924 -7.793 1.00 12.24 H new ATOM 0 HE3 MET A 14 8.035 -14.227 -8.207 1.00 12.24 H new ATOM 696 N SER A 42 28.027 -64.204 -4.680 1.00 72.22 N ATOM 697 CA SER A 42 26.948 -64.501 -5.616 1.00 3.42 C ATOM 698 C SER A 42 26.951 -65.978 -5.997 1.00 52.23 C ATOM 699 O SER A 42 27.492 -66.362 -7.034 1.00 75.25 O ATOM 700 CB SER A 42 27.083 -63.638 -6.872 1.00 12.41 C ATOM 701 OG SER A 42 26.191 -64.069 -7.885 1.00 71.10 O ATOM 0 HA SER A 42 26.001 -64.272 -5.126 1.00 3.42 H new ATOM 0 HB2 SER A 42 26.881 -62.596 -6.624 1.00 12.41 H new ATOM 0 HB3 SER A 42 28.108 -63.685 -7.241 1.00 12.41 H new ATOM 0 HG SER A 42 26.296 -63.501 -8.676 1.00 71.10 H new ATOM 707 N PHE A 43 26.342 -66.802 -5.151 1.00 3.02 N ATOM 708 CA PHE A 43 26.274 -68.238 -5.397 1.00 43.43 C ATOM 709 C PHE A 43 25.328 -68.547 -6.553 1.00 52.25 C ATOM 710 O PHE A 43 25.471 -69.565 -7.231 1.00 52.12 O ATOM 711 CB PHE A 43 25.814 -68.972 -4.136 1.00 50.22 C ATOM 712 CG PHE A 43 24.363 -68.756 -3.813 1.00 60.41 C ATOM 713 CD1 PHE A 43 23.972 -67.726 -2.974 1.00 1.23 C ATOM 714 CD2 PHE A 43 23.390 -69.585 -4.349 1.00 21.04 C ATOM 715 CE1 PHE A 43 22.638 -67.525 -2.675 1.00 13.44 C ATOM 716 CE2 PHE A 43 22.054 -69.388 -4.053 1.00 63.45 C ATOM 717 CZ PHE A 43 21.678 -68.358 -3.215 1.00 13.25 C ATOM 0 H PHE A 43 25.888 -66.500 -4.289 1.00 3.02 H new ATOM 0 HA PHE A 43 27.272 -68.583 -5.665 1.00 43.43 H new ATOM 0 HB2 PHE A 43 25.995 -70.040 -4.260 1.00 50.22 H new ATOM 0 HB3 PHE A 43 26.419 -68.642 -3.292 1.00 50.22 H new ATOM 0 HD1 PHE A 43 24.719 -67.072 -2.548 1.00 1.23 H new ATOM 0 HD2 PHE A 43 23.679 -70.393 -5.005 1.00 21.04 H new ATOM 0 HE1 PHE A 43 22.346 -66.717 -2.020 1.00 13.44 H new ATOM 0 HE2 PHE A 43 21.305 -70.040 -4.477 1.00 63.45 H new ATOM 0 HZ PHE A 43 20.635 -68.204 -2.982 1.00 13.25 H new ATOM 727 N ILE A 44 24.361 -67.662 -6.772 1.00 2.43 N ATOM 728 CA ILE A 44 23.392 -67.839 -7.845 1.00 74.14 C ATOM 729 C ILE A 44 24.088 -68.078 -9.181 1.00 32.11 C ATOM 730 O ILE A 44 23.572 -68.790 -10.042 1.00 20.23 O ATOM 731 CB ILE A 44 22.464 -66.616 -7.974 1.00 62.44 C ATOM 732 CG1 ILE A 44 21.787 -66.319 -6.635 1.00 1.11 C ATOM 733 CG2 ILE A 44 21.424 -66.853 -9.059 1.00 12.30 C ATOM 734 CD1 ILE A 44 22.420 -65.171 -5.880 1.00 31.13 C ATOM 0 H ILE A 44 24.228 -66.815 -6.220 1.00 2.43 H new ATOM 0 HA ILE A 44 22.794 -68.713 -7.588 1.00 74.14 H new ATOM 0 HB ILE A 44 23.064 -65.751 -8.256 1.00 62.44 H new ATOM 0 HG12 ILE A 44 20.736 -66.092 -6.811 1.00 1.11 H new ATOM 0 HG13 ILE A 44 21.820 -67.214 -6.014 1.00 1.11 H new ATOM 0 HG21 ILE A 44 20.776 -65.980 -9.138 1.00 12.30 H new ATOM 0 HG22 ILE A 44 21.925 -67.021 -10.012 1.00 12.30 H new ATOM 0 HG23 ILE A 44 20.825 -67.728 -8.804 1.00 12.30 H new ATOM 0 HD11 ILE A 44 21.889 -65.017 -4.941 1.00 31.13 H new ATOM 0 HD12 ILE A 44 23.464 -65.404 -5.673 1.00 31.13 H new ATOM 0 HD13 ILE A 44 22.363 -64.264 -6.482 1.00 31.13 H new ATOM 746 N GLU A 45 25.263 -67.479 -9.345 1.00 22.11 N ATOM 747 CA GLU A 45 26.031 -67.628 -10.576 1.00 33.22 C ATOM 748 C GLU A 45 26.276 -69.101 -10.889 1.00 22.52 C ATOM 749 O GLU A 45 26.454 -69.480 -12.047 1.00 1.23 O ATOM 750 CB GLU A 45 27.366 -66.890 -10.463 1.00 2.00 C ATOM 751 CG GLU A 45 28.358 -67.565 -9.530 1.00 14.41 C ATOM 752 CD GLU A 45 29.439 -66.618 -9.044 1.00 74.54 C ATOM 753 OE1 GLU A 45 30.417 -67.099 -8.435 1.00 63.34 O ATOM 754 OE2 GLU A 45 29.306 -65.398 -9.273 1.00 21.12 O ATOM 0 H GLU A 45 25.704 -66.886 -8.642 1.00 22.11 H new ATOM 0 HA GLU A 45 25.452 -67.193 -11.390 1.00 33.22 H new ATOM 0 HB2 GLU A 45 27.811 -66.808 -11.455 1.00 2.00 H new ATOM 0 HB3 GLU A 45 27.182 -65.875 -10.111 1.00 2.00 H new ATOM 0 HG2 GLU A 45 27.824 -67.973 -8.671 1.00 14.41 H new ATOM 0 HG3 GLU A 45 28.822 -68.406 -10.046 1.00 14.41 H new ATOM 761 N ASP A 46 26.285 -69.928 -9.848 1.00 40.55 N ATOM 762 CA ASP A 46 26.508 -71.359 -10.011 1.00 62.40 C ATOM 763 C ASP A 46 25.442 -71.977 -10.911 1.00 44.21 C ATOM 764 O ASP A 46 25.642 -73.049 -11.483 1.00 25.43 O ATOM 765 CB ASP A 46 26.508 -72.055 -8.649 1.00 25.11 C ATOM 766 CG ASP A 46 27.754 -71.746 -7.841 1.00 55.31 C ATOM 767 OD1 ASP A 46 27.850 -70.621 -7.307 1.00 2.13 O ATOM 768 OD2 ASP A 46 28.631 -72.629 -7.743 1.00 12.35 O ATOM 0 H ASP A 46 26.140 -69.631 -8.883 1.00 40.55 H new ATOM 0 HA ASP A 46 27.481 -71.498 -10.482 1.00 62.40 H new ATOM 0 HB2 ASP A 46 25.627 -71.746 -8.086 1.00 25.11 H new ATOM 0 HB3 ASP A 46 26.431 -73.132 -8.795 1.00 25.11 H new ATOM 773 N LEU A 47 24.310 -71.294 -11.032 1.00 55.30 N ATOM 774 CA LEU A 47 23.211 -71.775 -11.862 1.00 74.10 C ATOM 775 C LEU A 47 23.644 -71.903 -13.319 1.00 21.02 C ATOM 776 O LEU A 47 23.007 -72.601 -14.109 1.00 15.14 O ATOM 777 CB LEU A 47 22.013 -70.830 -11.756 1.00 11.35 C ATOM 778 CG LEU A 47 22.080 -69.563 -12.610 1.00 35.13 C ATOM 779 CD1 LEU A 47 21.458 -69.808 -13.976 1.00 45.42 C ATOM 780 CD2 LEU A 47 21.384 -68.407 -11.905 1.00 24.41 C ATOM 0 H LEU A 47 24.128 -70.405 -10.566 1.00 55.30 H new ATOM 0 HA LEU A 47 22.921 -72.761 -11.500 1.00 74.10 H new ATOM 0 HB2 LEU A 47 21.114 -71.382 -12.031 1.00 11.35 H new ATOM 0 HB3 LEU A 47 21.899 -70.535 -10.713 1.00 11.35 H new ATOM 0 HG LEU A 47 23.128 -69.298 -12.752 1.00 35.13 H new ATOM 0 HD11 LEU A 47 21.514 -68.896 -14.570 1.00 45.42 H new ATOM 0 HD12 LEU A 47 21.999 -70.606 -14.484 1.00 45.42 H new ATOM 0 HD13 LEU A 47 20.414 -70.098 -13.854 1.00 45.42 H new ATOM 0 HD21 LEU A 47 21.441 -67.514 -12.527 1.00 24.41 H new ATOM 0 HD22 LEU A 47 20.338 -68.662 -11.733 1.00 24.41 H new ATOM 0 HD23 LEU A 47 21.873 -68.216 -10.950 1.00 24.41 H new ATOM 792 N LEU A 48 24.733 -71.227 -13.668 1.00 51.11 N ATOM 793 CA LEU A 48 25.254 -71.266 -15.030 1.00 60.41 C ATOM 794 C LEU A 48 25.726 -72.671 -15.392 1.00 52.01 C ATOM 795 O LEU A 48 25.921 -72.988 -16.566 1.00 23.55 O ATOM 796 CB LEU A 48 26.407 -70.273 -15.185 1.00 51.02 C ATOM 797 CG LEU A 48 26.036 -68.895 -15.733 1.00 50.44 C ATOM 798 CD1 LEU A 48 25.377 -68.050 -14.653 1.00 65.25 C ATOM 799 CD2 LEU A 48 27.267 -68.192 -16.286 1.00 42.51 C ATOM 0 H LEU A 48 25.272 -70.645 -13.027 1.00 51.11 H new ATOM 0 HA LEU A 48 24.448 -70.987 -15.709 1.00 60.41 H new ATOM 0 HB2 LEU A 48 26.879 -70.140 -14.211 1.00 51.02 H new ATOM 0 HB3 LEU A 48 27.155 -70.715 -15.844 1.00 51.02 H new ATOM 0 HG LEU A 48 25.323 -69.029 -16.546 1.00 50.44 H new ATOM 0 HD11 LEU A 48 25.120 -67.073 -15.062 1.00 65.25 H new ATOM 0 HD12 LEU A 48 24.472 -68.547 -14.304 1.00 65.25 H new ATOM 0 HD13 LEU A 48 26.066 -67.924 -13.818 1.00 65.25 H new ATOM 0 HD21 LEU A 48 26.984 -67.213 -16.672 1.00 42.51 H new ATOM 0 HD22 LEU A 48 28.004 -68.070 -15.492 1.00 42.51 H new ATOM 0 HD23 LEU A 48 27.696 -68.789 -17.091 1.00 42.51 H new ATOM 811 N PHE A 49 25.905 -73.509 -14.377 1.00 21.42 N ATOM 812 CA PHE A 49 26.353 -74.881 -14.588 1.00 33.11 C ATOM 813 C PHE A 49 25.373 -75.642 -15.477 1.00 24.12 C ATOM 814 O PHE A 49 25.722 -76.659 -16.074 1.00 25.41 O ATOM 815 CB PHE A 49 26.508 -75.602 -13.247 1.00 15.40 C ATOM 816 CG PHE A 49 25.215 -76.142 -12.704 1.00 65.02 C ATOM 817 CD1 PHE A 49 25.095 -77.481 -12.370 1.00 63.32 C ATOM 818 CD2 PHE A 49 24.121 -75.311 -12.528 1.00 50.35 C ATOM 819 CE1 PHE A 49 23.908 -77.982 -11.870 1.00 52.22 C ATOM 820 CE2 PHE A 49 22.931 -75.805 -12.028 1.00 63.44 C ATOM 821 CZ PHE A 49 22.824 -77.143 -11.700 1.00 41.21 C ATOM 0 H PHE A 49 25.747 -73.263 -13.400 1.00 21.42 H new ATOM 0 HA PHE A 49 27.321 -74.848 -15.088 1.00 33.11 H new ATOM 0 HB2 PHE A 49 27.215 -76.423 -13.365 1.00 15.40 H new ATOM 0 HB3 PHE A 49 26.938 -74.913 -12.520 1.00 15.40 H new ATOM 0 HD1 PHE A 49 25.939 -78.141 -12.502 1.00 63.32 H new ATOM 0 HD2 PHE A 49 24.199 -74.265 -12.784 1.00 50.35 H new ATOM 0 HE1 PHE A 49 23.828 -79.028 -11.613 1.00 52.22 H new ATOM 0 HE2 PHE A 49 22.086 -75.146 -11.894 1.00 63.44 H new ATOM 0 HZ PHE A 49 21.894 -77.532 -11.311 1.00 41.21 H new ATOM 831 N ASN A 50 24.145 -75.141 -15.558 1.00 42.45 N ATOM 832 CA ASN A 50 23.114 -75.773 -16.373 1.00 61.11 C ATOM 833 C ASN A 50 23.194 -75.295 -17.820 1.00 1.33 C ATOM 834 O ASN A 50 22.374 -75.672 -18.657 1.00 32.14 O ATOM 835 CB ASN A 50 21.727 -75.473 -15.801 1.00 2.20 C ATOM 836 CG ASN A 50 20.634 -76.267 -16.489 1.00 33.35 C ATOM 837 OD1 ASN A 50 20.647 -77.498 -16.481 1.00 64.34 O ATOM 838 ND2 ASN A 50 19.679 -75.564 -17.087 1.00 63.53 N ATOM 0 H ASN A 50 23.839 -74.299 -15.069 1.00 42.45 H new ATOM 0 HA ASN A 50 23.282 -76.850 -16.355 1.00 61.11 H new ATOM 0 HB2 ASN A 50 21.720 -75.699 -14.735 1.00 2.20 H new ATOM 0 HB3 ASN A 50 21.518 -74.408 -15.903 1.00 2.20 H new ATOM 0 HD21 ASN A 50 18.916 -76.043 -17.565 1.00 63.53 H new ATOM 0 HD22 ASN A 50 19.709 -74.545 -17.068 1.00 63.53 H new ATOM 845 N LYS A 51 24.189 -74.462 -18.107 1.00 54.24 N ATOM 846 CA LYS A 51 24.379 -73.932 -19.452 1.00 72.35 C ATOM 847 C LYS A 51 24.562 -75.062 -20.461 1.00 42.20 C ATOM 848 O LYS A 51 24.090 -74.978 -21.595 1.00 2.21 O ATOM 849 CB LYS A 51 25.592 -73.000 -19.489 1.00 12.11 C ATOM 850 CG LYS A 51 26.907 -73.701 -19.197 1.00 20.15 C ATOM 851 CD LYS A 51 28.042 -72.706 -19.019 1.00 31.42 C ATOM 852 CE LYS A 51 28.657 -72.318 -20.355 1.00 13.24 C ATOM 853 NZ LYS A 51 29.797 -71.374 -20.187 1.00 35.20 N ATOM 0 H LYS A 51 24.876 -74.139 -17.426 1.00 54.24 H new ATOM 0 HA LYS A 51 23.487 -73.367 -19.722 1.00 72.35 H new ATOM 0 HB2 LYS A 51 25.650 -72.532 -20.472 1.00 12.11 H new ATOM 0 HB3 LYS A 51 25.447 -72.200 -18.763 1.00 12.11 H new ATOM 0 HG2 LYS A 51 26.806 -74.304 -18.295 1.00 20.15 H new ATOM 0 HG3 LYS A 51 27.145 -74.384 -20.012 1.00 20.15 H new ATOM 0 HD2 LYS A 51 27.670 -71.814 -18.516 1.00 31.42 H new ATOM 0 HD3 LYS A 51 28.809 -73.138 -18.376 1.00 31.42 H new ATOM 0 HE2 LYS A 51 29.001 -73.215 -20.871 1.00 13.24 H new ATOM 0 HE3 LYS A 51 27.896 -71.859 -20.986 1.00 13.24 H new ATOM 0 HZ1 LYS A 51 30.189 -71.134 -21.120 1.00 35.20 H new ATOM 0 HZ2 LYS A 51 29.464 -70.508 -19.718 1.00 35.20 H new ATOM 0 HZ3 LYS A 51 30.535 -71.821 -19.606 1.00 35.20 H new ATOM 897 N LEU A 54 23.225 -81.837 -20.151 1.00 63.51 N ATOM 898 CA LEU A 54 22.992 -82.994 -21.010 1.00 12.52 C ATOM 899 C LEU A 54 22.646 -82.556 -22.430 1.00 23.34 C ATOM 900 O LEU A 54 23.472 -82.650 -23.337 1.00 4.21 O ATOM 901 CB LEU A 54 21.864 -83.857 -20.441 1.00 42.40 C ATOM 902 CG LEU A 54 22.171 -84.583 -19.131 1.00 34.21 C ATOM 903 CD1 LEU A 54 20.902 -85.183 -18.544 1.00 3.32 C ATOM 904 CD2 LEU A 54 23.220 -85.663 -19.353 1.00 10.34 C ATOM 0 HA LEU A 54 23.909 -83.582 -21.044 1.00 12.52 H new ATOM 0 HB2 LEU A 54 20.991 -83.223 -20.286 1.00 42.40 H new ATOM 0 HB3 LEU A 54 21.589 -84.600 -21.189 1.00 42.40 H new ATOM 0 HG LEU A 54 22.569 -83.858 -18.421 1.00 34.21 H new ATOM 0 HD11 LEU A 54 21.139 -85.696 -17.612 1.00 3.32 H new ATOM 0 HD12 LEU A 54 20.181 -84.389 -18.348 1.00 3.32 H new ATOM 0 HD13 LEU A 54 20.475 -85.894 -19.251 1.00 3.32 H new ATOM 0 HD21 LEU A 54 23.426 -86.169 -18.410 1.00 10.34 H new ATOM 0 HD22 LEU A 54 22.850 -86.386 -20.080 1.00 10.34 H new ATOM 0 HD23 LEU A 54 24.137 -85.208 -19.729 1.00 10.34 H new ATOM 916 N ALA A 55 21.421 -82.077 -22.614 1.00 15.32 N ATOM 917 CA ALA A 55 20.967 -81.621 -23.922 1.00 2.10 C ATOM 918 C ALA A 55 21.222 -80.128 -24.102 1.00 21.22 C ATOM 919 O ALA A 55 21.298 -79.633 -25.226 1.00 51.14 O ATOM 920 CB ALA A 55 19.489 -81.932 -24.106 1.00 42.21 C ATOM 0 H ALA A 55 20.724 -81.994 -21.874 1.00 15.32 H new ATOM 0 HA ALA A 55 21.537 -82.155 -24.683 1.00 2.10 H new ATOM 0 HB1 ALA A 55 19.164 -81.586 -25.087 1.00 42.21 H new ATOM 0 HB2 ALA A 55 19.331 -83.008 -24.030 1.00 42.21 H new ATOM 0 HB3 ALA A 55 18.912 -81.425 -23.333 1.00 42.21 H new ATOM 926 N ASP A 56 21.353 -79.417 -22.988 1.00 11.33 N ATOM 927 CA ASP A 56 21.600 -77.980 -23.023 1.00 13.14 C ATOM 928 C ASP A 56 22.748 -77.649 -23.970 1.00 42.34 C ATOM 929 O ASP A 56 22.803 -76.558 -24.538 1.00 74.32 O ATOM 930 CB ASP A 56 21.915 -77.461 -21.619 1.00 13.32 C ATOM 931 CG ASP A 56 20.745 -76.722 -20.999 1.00 10.02 C ATOM 932 OD1 ASP A 56 19.776 -77.390 -20.580 1.00 11.51 O ATOM 933 OD2 ASP A 56 20.799 -75.476 -20.932 1.00 31.44 O ATOM 0 H ASP A 56 21.292 -79.812 -22.049 1.00 11.33 H new ATOM 0 HA ASP A 56 20.698 -77.490 -23.389 1.00 13.14 H new ATOM 0 HB2 ASP A 56 22.192 -78.299 -20.979 1.00 13.32 H new ATOM 0 HB3 ASP A 56 22.777 -76.796 -21.666 1.00 13.32 H new ATOM 938 N ALA A 57 23.665 -78.597 -24.135 1.00 53.14 N ATOM 939 CA ALA A 57 24.811 -78.406 -25.015 1.00 25.23 C ATOM 940 C ALA A 57 24.371 -77.938 -26.398 1.00 20.44 C ATOM 941 O ALA A 57 25.080 -77.185 -27.064 1.00 13.03 O ATOM 942 CB ALA A 57 25.614 -79.694 -25.122 1.00 23.20 C ATOM 0 H ALA A 57 23.636 -79.505 -23.671 1.00 53.14 H new ATOM 0 HA ALA A 57 25.444 -77.631 -24.583 1.00 25.23 H new ATOM 0 HB1 ALA A 57 26.467 -79.537 -25.782 1.00 23.20 H new ATOM 0 HB2 ALA A 57 25.969 -79.985 -24.133 1.00 23.20 H new ATOM 0 HB3 ALA A 57 24.982 -80.484 -25.527 1.00 23.20 H new ATOM 948 N GLY A 58 23.196 -78.391 -26.824 1.00 72.12 N ATOM 949 CA GLY A 58 22.682 -78.009 -28.126 1.00 52.34 C ATOM 950 C GLY A 58 22.090 -76.613 -28.129 1.00 72.31 C ATOM 951 O GLY A 58 22.092 -75.932 -29.155 1.00 5.14 O ATOM 0 H GLY A 58 22.591 -79.016 -26.291 1.00 72.12 H new ATOM 0 HA2 GLY A 58 23.486 -78.061 -28.860 1.00 52.34 H new ATOM 0 HA3 GLY A 58 21.920 -78.724 -28.437 1.00 52.34 H new ATOM 955 N PHE A 59 21.579 -76.187 -26.979 1.00 1.32 N ATOM 956 CA PHE A 59 20.978 -74.864 -26.853 1.00 40.00 C ATOM 957 C PHE A 59 22.030 -73.771 -27.014 1.00 4.11 C ATOM 958 O PHE A 59 21.721 -72.653 -27.425 1.00 43.10 O ATOM 959 CB PHE A 59 20.283 -74.723 -25.497 1.00 63.11 C ATOM 960 CG PHE A 59 19.186 -73.698 -25.490 1.00 14.24 C ATOM 961 CD1 PHE A 59 17.977 -73.953 -26.118 1.00 3.42 C ATOM 962 CD2 PHE A 59 19.362 -72.479 -24.855 1.00 5.02 C ATOM 963 CE1 PHE A 59 16.965 -73.012 -26.112 1.00 51.55 C ATOM 964 CE2 PHE A 59 18.354 -71.534 -24.846 1.00 32.32 C ATOM 965 CZ PHE A 59 17.154 -71.800 -25.476 1.00 60.34 C ATOM 0 H PHE A 59 21.569 -76.738 -26.121 1.00 1.32 H new ATOM 0 HA PHE A 59 20.239 -74.752 -27.646 1.00 40.00 H new ATOM 0 HB2 PHE A 59 19.869 -75.689 -25.208 1.00 63.11 H new ATOM 0 HB3 PHE A 59 21.024 -74.456 -24.744 1.00 63.11 H new ATOM 0 HD1 PHE A 59 17.824 -74.898 -26.618 1.00 3.42 H new ATOM 0 HD2 PHE A 59 20.298 -72.265 -24.361 1.00 5.02 H new ATOM 0 HE1 PHE A 59 16.027 -73.224 -26.604 1.00 51.55 H new ATOM 0 HE2 PHE A 59 18.504 -70.588 -24.347 1.00 32.32 H new ATOM 0 HZ PHE A 59 16.365 -71.062 -25.472 1.00 60.34 H new ATOM 975 N MET A 60 23.275 -74.103 -26.686 1.00 52.01 N ATOM 976 CA MET A 60 24.373 -73.150 -26.795 1.00 25.23 C ATOM 977 C MET A 60 24.474 -72.595 -28.212 1.00 34.11 C ATOM 978 O MET A 60 24.964 -71.485 -28.422 1.00 72.41 O ATOM 979 CB MET A 60 25.694 -73.815 -26.400 1.00 51.42 C ATOM 980 CG MET A 60 26.866 -72.848 -26.339 1.00 32.50 C ATOM 981 SD MET A 60 26.688 -71.623 -25.028 1.00 50.15 S ATOM 982 CE MET A 60 27.982 -72.140 -23.903 1.00 42.05 C ATOM 0 H MET A 60 23.548 -75.024 -26.343 1.00 52.01 H new ATOM 0 HA MET A 60 24.172 -72.323 -26.114 1.00 25.23 H new ATOM 0 HB2 MET A 60 25.575 -74.291 -25.427 1.00 51.42 H new ATOM 0 HB3 MET A 60 25.922 -74.605 -27.116 1.00 51.42 H new ATOM 0 HG2 MET A 60 27.787 -73.409 -26.184 1.00 32.50 H new ATOM 0 HG3 MET A 60 26.961 -72.338 -27.297 1.00 32.50 H new ATOM 0 HE1 MET A 60 28.229 -71.319 -23.230 1.00 42.05 H new ATOM 0 HE2 MET A 60 27.638 -72.995 -23.321 1.00 42.05 H new ATOM 0 HE3 MET A 60 28.868 -72.421 -24.472 1.00 42.05 H new ATOM 992 N LYS A 61 24.007 -73.374 -29.182 1.00 15.21 N ATOM 993 CA LYS A 61 24.042 -72.960 -30.580 1.00 22.43 C ATOM 994 C LYS A 61 23.131 -71.760 -30.815 1.00 45.25 C ATOM 995 O LYS A 61 23.271 -71.051 -31.812 1.00 14.23 O ATOM 996 CB LYS A 61 23.621 -74.119 -31.487 1.00 23.15 C ATOM 997 CG LYS A 61 23.480 -73.728 -32.947 1.00 41.14 C ATOM 998 CD LYS A 61 23.060 -74.911 -33.803 1.00 62.04 C ATOM 999 CE LYS A 61 22.371 -74.458 -35.081 1.00 54.30 C ATOM 1000 NZ LYS A 61 23.257 -73.599 -35.915 1.00 14.02 N ATOM 0 H LYS A 61 23.600 -74.296 -29.026 1.00 15.21 H new ATOM 0 HA LYS A 61 25.065 -72.670 -30.822 1.00 22.43 H new ATOM 0 HB2 LYS A 61 24.355 -74.920 -31.403 1.00 23.15 H new ATOM 0 HB3 LYS A 61 22.671 -74.519 -31.133 1.00 23.15 H new ATOM 0 HG2 LYS A 61 22.744 -72.930 -33.041 1.00 41.14 H new ATOM 0 HG3 LYS A 61 24.428 -73.332 -33.312 1.00 41.14 H new ATOM 0 HD2 LYS A 61 23.936 -75.509 -34.053 1.00 62.04 H new ATOM 0 HD3 LYS A 61 22.388 -75.553 -33.234 1.00 62.04 H new ATOM 0 HE2 LYS A 61 22.065 -75.331 -35.657 1.00 54.30 H new ATOM 0 HE3 LYS A 61 21.464 -73.908 -34.829 1.00 54.30 H new ATOM 0 HZ1 LYS A 61 22.797 -73.409 -36.828 1.00 14.02 H new ATOM 0 HZ2 LYS A 61 23.433 -72.700 -35.422 1.00 14.02 H new ATOM 0 HZ3 LYS A 61 24.161 -74.087 -36.078 1.00 14.02 H new ATOM 1014 N GLN A 62 22.202 -71.538 -29.892 1.00 54.21 N ATOM 1015 CA GLN A 62 21.269 -70.422 -30.000 1.00 42.05 C ATOM 1016 C GLN A 62 21.942 -69.110 -29.610 1.00 64.31 C ATOM 1017 O GLN A 62 21.354 -68.036 -29.740 1.00 62.41 O ATOM 1018 CB GLN A 62 20.046 -70.664 -29.115 1.00 32.41 C ATOM 1019 CG GLN A 62 18.818 -69.878 -29.545 1.00 71.23 C ATOM 1020 CD GLN A 62 18.723 -68.526 -28.867 1.00 4.13 C ATOM 1021 OE1 GLN A 62 18.628 -67.492 -29.528 1.00 54.24 O ATOM 1022 NE2 GLN A 62 18.750 -68.526 -27.539 1.00 74.31 N ATOM 0 H GLN A 62 22.075 -72.116 -29.061 1.00 54.21 H new ATOM 0 HA GLN A 62 20.948 -70.350 -31.039 1.00 42.05 H new ATOM 0 HB2 GLN A 62 19.807 -71.728 -29.123 1.00 32.41 H new ATOM 0 HB3 GLN A 62 20.294 -70.400 -28.087 1.00 32.41 H new ATOM 0 HG2 GLN A 62 18.842 -69.737 -30.626 1.00 71.23 H new ATOM 0 HG3 GLN A 62 17.923 -70.457 -29.318 1.00 71.23 H new ATOM 0 HE21 GLN A 62 18.830 -69.407 -27.031 1.00 74.31 H new ATOM 0 HE22 GLN A 62 18.691 -67.645 -27.028 1.00 74.31 H new ATOM 1031 N TYR A 63 23.178 -69.205 -29.131 1.00 53.21 N ATOM 1032 CA TYR A 63 23.930 -68.026 -28.719 1.00 10.21 C ATOM 1033 C TYR A 63 23.939 -66.972 -29.822 1.00 61.23 C ATOM 1034 O TYR A 63 24.000 -65.774 -29.552 1.00 13.44 O ATOM 1035 CB TYR A 63 25.365 -68.412 -28.355 1.00 54.22 C ATOM 1036 CG TYR A 63 26.250 -68.655 -29.557 1.00 15.12 C ATOM 1037 CD1 TYR A 63 27.401 -67.903 -29.760 1.00 34.53 C ATOM 1038 CD2 TYR A 63 25.934 -69.635 -30.490 1.00 3.03 C ATOM 1039 CE1 TYR A 63 28.212 -68.121 -30.857 1.00 31.55 C ATOM 1040 CE2 TYR A 63 26.740 -69.861 -31.589 1.00 4.15 C ATOM 1041 CZ TYR A 63 27.878 -69.102 -31.768 1.00 12.43 C ATOM 1042 OH TYR A 63 28.683 -69.323 -32.862 1.00 14.42 O ATOM 0 H TYR A 63 23.680 -70.086 -29.019 1.00 53.21 H new ATOM 0 HA TYR A 63 23.441 -67.603 -27.842 1.00 10.21 H new ATOM 0 HB2 TYR A 63 25.802 -67.620 -27.747 1.00 54.22 H new ATOM 0 HB3 TYR A 63 25.346 -69.312 -27.741 1.00 54.22 H new ATOM 0 HD1 TYR A 63 27.666 -67.135 -29.048 1.00 34.53 H new ATOM 0 HD2 TYR A 63 25.043 -70.230 -30.354 1.00 3.03 H new ATOM 0 HE1 TYR A 63 29.102 -67.527 -31.001 1.00 31.55 H new ATOM 0 HE2 TYR A 63 26.481 -70.628 -32.304 1.00 4.15 H new ATOM 0 HH TYR A 63 28.307 -70.048 -33.403 1.00 14.42 H new ATOM 1052 N GLY A 64 23.878 -67.430 -31.069 1.00 53.23 N ATOM 1053 CA GLY A 64 23.879 -66.515 -32.196 1.00 64.20 C ATOM 1054 C GLY A 64 22.914 -66.937 -33.286 1.00 42.42 C ATOM 1055 O GLY A 64 21.719 -66.655 -33.208 1.00 31.23 O ATOM 0 H GLY A 64 23.828 -68.418 -31.319 1.00 53.23 H new ATOM 0 HA2 GLY A 64 23.616 -65.516 -31.849 1.00 64.20 H new ATOM 0 HA3 GLY A 64 24.886 -66.454 -32.610 1.00 64.20 H new