USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 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 Set 1.1: A 10 GLN : amide:sc= -1.53 K(o=-4.3,f=-7.5!) USER MOD Set 1.2: A 13 GLN : amide:sc= -2.75 K(o=-4.3,f=-8.5!) USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0794) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 14:sc= 0.467 USER MOD Single : A 50 ASN : amide:sc= -0.365 X(o=-0.37,f=0) USER MOD Single : A 51 LYS NZ :NH3+ -155:sc= -0.0467 (180deg=-0.406) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -164:sc= -0.044 (180deg=-0.387) USER MOD Single : A 62 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.19) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 1.073 -17.339 -7.587 1.00 55.24 N ATOM 92 CA GLU A 6 0.754 -18.760 -7.646 1.00 74.52 C ATOM 93 C GLU A 6 1.929 -19.559 -8.203 1.00 73.10 C ATOM 94 O GLU A 6 2.363 -20.544 -7.606 1.00 31.20 O ATOM 95 CB GLU A 6 -0.489 -18.992 -8.509 1.00 1.14 C ATOM 96 CG GLU A 6 -1.740 -18.321 -7.966 1.00 62.23 C ATOM 97 CD GLU A 6 -3.013 -18.902 -8.550 1.00 30.42 C ATOM 98 OE1 GLU A 6 -4.022 -18.169 -8.619 1.00 22.20 O ATOM 99 OE2 GLU A 6 -3.001 -20.089 -8.937 1.00 31.41 O ATOM 0 HA GLU A 6 0.552 -19.103 -6.631 1.00 74.52 H new ATOM 0 HB2 GLU A 6 -0.296 -18.622 -9.516 1.00 1.14 H new ATOM 0 HB3 GLU A 6 -0.669 -20.064 -8.592 1.00 1.14 H new ATOM 0 HG2 GLU A 6 -1.762 -18.425 -6.881 1.00 62.23 H new ATOM 0 HG3 GLU A 6 -1.699 -17.254 -8.183 1.00 62.23 H new ATOM 106 N VAL A 7 2.439 -19.127 -9.352 1.00 73.00 N ATOM 107 CA VAL A 7 3.564 -19.800 -9.990 1.00 75.24 C ATOM 108 C VAL A 7 4.706 -20.016 -9.005 1.00 3.34 C ATOM 109 O VAL A 7 5.440 -21.001 -9.093 1.00 54.33 O ATOM 110 CB VAL A 7 4.086 -18.999 -11.198 1.00 13.34 C ATOM 111 CG1 VAL A 7 4.636 -17.654 -10.748 1.00 52.31 C ATOM 112 CG2 VAL A 7 5.144 -19.794 -11.947 1.00 4.34 C ATOM 0 H VAL A 7 2.091 -18.314 -9.860 1.00 73.00 H new ATOM 0 HA VAL A 7 3.199 -20.767 -10.336 1.00 75.24 H new ATOM 0 HB VAL A 7 3.254 -18.815 -11.878 1.00 13.34 H new ATOM 0 HG11 VAL A 7 5.000 -17.102 -11.614 1.00 52.31 H new ATOM 0 HG12 VAL A 7 3.846 -17.083 -10.259 1.00 52.31 H new ATOM 0 HG13 VAL A 7 5.456 -17.812 -10.047 1.00 52.31 H new ATOM 0 HG21 VAL A 7 5.502 -19.213 -12.797 1.00 4.34 H new ATOM 0 HG22 VAL A 7 5.978 -20.010 -11.279 1.00 4.34 H new ATOM 0 HG23 VAL A 7 4.712 -20.729 -12.303 1.00 4.34 H new ATOM 122 N PHE A 8 4.852 -19.088 -8.064 1.00 42.14 N ATOM 123 CA PHE A 8 5.907 -19.176 -7.061 1.00 13.31 C ATOM 124 C PHE A 8 5.875 -20.529 -6.356 1.00 3.52 C ATOM 125 O PHE A 8 6.910 -21.046 -5.937 1.00 62.43 O ATOM 126 CB PHE A 8 5.759 -18.050 -6.035 1.00 52.23 C ATOM 127 CG PHE A 8 6.721 -18.155 -4.887 1.00 33.24 C ATOM 128 CD1 PHE A 8 7.967 -17.554 -4.952 1.00 63.12 C ATOM 129 CD2 PHE A 8 6.379 -18.856 -3.741 1.00 75.13 C ATOM 130 CE1 PHE A 8 8.855 -17.649 -3.897 1.00 12.23 C ATOM 131 CE2 PHE A 8 7.262 -18.954 -2.683 1.00 14.13 C ATOM 132 CZ PHE A 8 8.502 -18.351 -2.761 1.00 13.41 C ATOM 0 H PHE A 8 4.253 -18.267 -7.975 1.00 42.14 H new ATOM 0 HA PHE A 8 6.866 -19.073 -7.568 1.00 13.31 H new ATOM 0 HB2 PHE A 8 5.905 -17.092 -6.535 1.00 52.23 H new ATOM 0 HB3 PHE A 8 4.741 -18.055 -5.647 1.00 52.23 H new ATOM 0 HD1 PHE A 8 8.248 -17.004 -5.838 1.00 63.12 H new ATOM 0 HD2 PHE A 8 5.411 -19.331 -3.674 1.00 75.13 H new ATOM 0 HE1 PHE A 8 9.823 -17.175 -3.961 1.00 12.23 H new ATOM 0 HE2 PHE A 8 6.983 -19.502 -1.795 1.00 14.13 H new ATOM 0 HZ PHE A 8 9.194 -18.428 -1.936 1.00 13.41 H new ATOM 142 N ALA A 9 4.680 -21.095 -6.228 1.00 12.21 N ATOM 143 CA ALA A 9 4.513 -22.387 -5.575 1.00 74.44 C ATOM 144 C ALA A 9 5.380 -23.453 -6.237 1.00 53.25 C ATOM 145 O ALA A 9 5.747 -24.445 -5.609 1.00 35.21 O ATOM 146 CB ALA A 9 3.050 -22.805 -5.599 1.00 32.13 C ATOM 0 H ALA A 9 3.813 -20.679 -6.568 1.00 12.21 H new ATOM 0 HA ALA A 9 4.834 -22.287 -4.538 1.00 74.44 H new ATOM 0 HB1 ALA A 9 2.940 -23.772 -5.108 1.00 32.13 H new ATOM 0 HB2 ALA A 9 2.450 -22.061 -5.074 1.00 32.13 H new ATOM 0 HB3 ALA A 9 2.710 -22.882 -6.632 1.00 32.13 H new ATOM 152 N GLN A 10 5.703 -23.240 -7.509 1.00 75.21 N ATOM 153 CA GLN A 10 6.525 -24.184 -8.256 1.00 25.21 C ATOM 154 C GLN A 10 7.812 -24.500 -7.501 1.00 64.20 C ATOM 155 O GLN A 10 8.356 -25.599 -7.613 1.00 20.23 O ATOM 156 CB GLN A 10 6.857 -23.621 -9.639 1.00 73.42 C ATOM 157 CG GLN A 10 7.888 -22.505 -9.611 1.00 23.22 C ATOM 158 CD GLN A 10 9.306 -23.016 -9.778 1.00 73.11 C ATOM 159 OE1 GLN A 10 9.551 -23.971 -10.516 1.00 34.24 O ATOM 160 NE2 GLN A 10 10.249 -22.381 -9.092 1.00 50.15 N ATOM 0 H GLN A 10 5.408 -22.423 -8.043 1.00 75.21 H new ATOM 0 HA GLN A 10 5.958 -25.107 -8.374 1.00 25.21 H new ATOM 0 HB2 GLN A 10 7.225 -24.429 -10.272 1.00 73.42 H new ATOM 0 HB3 GLN A 10 5.942 -23.247 -10.099 1.00 73.42 H new ATOM 0 HG2 GLN A 10 7.667 -21.791 -10.405 1.00 23.22 H new ATOM 0 HG3 GLN A 10 7.809 -21.966 -8.667 1.00 23.22 H new ATOM 0 HE21 GLN A 10 10.001 -21.594 -8.492 1.00 50.15 H new ATOM 0 HE22 GLN A 10 11.221 -22.680 -9.165 1.00 50.15 H new ATOM 169 N VAL A 11 8.296 -23.529 -6.732 1.00 74.33 N ATOM 170 CA VAL A 11 9.519 -23.704 -5.958 1.00 74.11 C ATOM 171 C VAL A 11 9.432 -24.937 -5.065 1.00 43.23 C ATOM 172 O VAL A 11 10.451 -25.490 -4.651 1.00 3.44 O ATOM 173 CB VAL A 11 9.811 -22.470 -5.084 1.00 33.11 C ATOM 174 CG1 VAL A 11 9.948 -21.225 -5.947 1.00 4.14 C ATOM 175 CG2 VAL A 11 8.720 -22.287 -4.040 1.00 31.24 C ATOM 0 H VAL A 11 7.859 -22.613 -6.629 1.00 74.33 H new ATOM 0 HA VAL A 11 10.331 -23.834 -6.673 1.00 74.11 H new ATOM 0 HB VAL A 11 10.756 -22.629 -4.565 1.00 33.11 H new ATOM 0 HG11 VAL A 11 10.154 -20.363 -5.312 1.00 4.14 H new ATOM 0 HG12 VAL A 11 10.767 -21.360 -6.653 1.00 4.14 H new ATOM 0 HG13 VAL A 11 9.021 -21.058 -6.495 1.00 4.14 H new ATOM 0 HG21 VAL A 11 8.942 -21.411 -3.431 1.00 31.24 H new ATOM 0 HG22 VAL A 11 7.760 -22.149 -4.537 1.00 31.24 H new ATOM 0 HG23 VAL A 11 8.675 -23.170 -3.402 1.00 31.24 H new ATOM 185 N LYS A 12 8.209 -25.364 -4.773 1.00 33.14 N ATOM 186 CA LYS A 12 7.987 -26.533 -3.930 1.00 61.31 C ATOM 187 C LYS A 12 8.555 -27.790 -4.582 1.00 44.54 C ATOM 188 O LYS A 12 8.733 -28.814 -3.925 1.00 22.34 O ATOM 189 CB LYS A 12 6.492 -26.717 -3.661 1.00 31.51 C ATOM 190 CG LYS A 12 5.920 -25.702 -2.687 1.00 55.12 C ATOM 191 CD LYS A 12 6.524 -25.856 -1.302 1.00 2.43 C ATOM 192 CE LYS A 12 5.783 -25.014 -0.274 1.00 23.33 C ATOM 193 NZ LYS A 12 4.446 -25.584 0.049 1.00 53.31 N ATOM 0 H LYS A 12 7.355 -24.918 -5.108 1.00 33.14 H new ATOM 0 HA LYS A 12 8.503 -26.370 -2.984 1.00 61.31 H new ATOM 0 HB2 LYS A 12 5.950 -26.648 -4.604 1.00 31.51 H new ATOM 0 HB3 LYS A 12 6.323 -27.720 -3.269 1.00 31.51 H new ATOM 0 HG2 LYS A 12 6.109 -24.694 -3.057 1.00 55.12 H new ATOM 0 HG3 LYS A 12 4.838 -25.822 -2.628 1.00 55.12 H new ATOM 0 HD2 LYS A 12 6.494 -26.904 -1.005 1.00 2.43 H new ATOM 0 HD3 LYS A 12 7.573 -25.562 -1.327 1.00 2.43 H new ATOM 0 HE2 LYS A 12 6.378 -24.945 0.637 1.00 23.33 H new ATOM 0 HE3 LYS A 12 5.663 -23.999 -0.654 1.00 23.33 H new ATOM 0 HZ1 LYS A 12 4.059 -25.108 0.889 1.00 53.31 H new ATOM 0 HZ2 LYS A 12 3.804 -25.441 -0.756 1.00 53.31 H new ATOM 0 HZ3 LYS A 12 4.540 -26.602 0.240 1.00 53.31 H new ATOM 207 N GLN A 13 8.839 -27.702 -5.878 1.00 4.52 N ATOM 208 CA GLN A 13 9.389 -28.832 -6.617 1.00 55.24 C ATOM 209 C GLN A 13 10.665 -29.344 -5.959 1.00 63.44 C ATOM 210 O GLN A 13 11.054 -30.496 -6.150 1.00 60.25 O ATOM 211 CB GLN A 13 9.673 -28.431 -8.066 1.00 12.20 C ATOM 212 CG GLN A 13 11.086 -27.918 -8.289 1.00 65.31 C ATOM 213 CD GLN A 13 11.278 -26.499 -7.793 1.00 13.30 C ATOM 214 OE1 GLN A 13 11.779 -26.276 -6.690 1.00 73.33 O ATOM 215 NE2 GLN A 13 10.879 -25.528 -8.607 1.00 32.13 N ATOM 0 H GLN A 13 8.697 -26.861 -6.437 1.00 4.52 H new ATOM 0 HA GLN A 13 8.651 -29.634 -6.607 1.00 55.24 H new ATOM 0 HB2 GLN A 13 9.501 -29.291 -8.713 1.00 12.20 H new ATOM 0 HB3 GLN A 13 8.964 -27.660 -8.367 1.00 12.20 H new ATOM 0 HG2 GLN A 13 11.791 -28.575 -7.780 1.00 65.31 H new ATOM 0 HG3 GLN A 13 11.320 -27.962 -9.353 1.00 65.31 H new ATOM 0 HE21 GLN A 13 10.469 -25.758 -9.512 1.00 32.13 H new ATOM 0 HE22 GLN A 13 10.983 -24.553 -8.327 1.00 32.13 H new ATOM 224 N MET A 14 11.313 -28.481 -5.184 1.00 63.02 N ATOM 225 CA MET A 14 12.546 -28.848 -4.497 1.00 43.42 C ATOM 226 C MET A 14 12.350 -30.111 -3.665 1.00 10.43 C ATOM 227 O MET A 14 11.491 -30.158 -2.784 1.00 0.42 O ATOM 228 CB MET A 14 13.017 -27.700 -3.601 1.00 74.22 C ATOM 229 CG MET A 14 13.931 -26.713 -4.308 1.00 54.51 C ATOM 230 SD MET A 14 14.980 -25.796 -3.164 1.00 3.11 S ATOM 231 CE MET A 14 14.075 -24.256 -3.034 1.00 43.31 C ATOM 0 H MET A 14 11.005 -27.523 -5.016 1.00 63.02 H new ATOM 0 HA MET A 14 13.307 -29.046 -5.251 1.00 43.42 H new ATOM 0 HB2 MET A 14 12.146 -27.167 -3.219 1.00 74.22 H new ATOM 0 HB3 MET A 14 13.540 -28.114 -2.739 1.00 74.22 H new ATOM 0 HG2 MET A 14 14.558 -27.250 -5.019 1.00 54.51 H new ATOM 0 HG3 MET A 14 13.326 -26.011 -4.883 1.00 54.51 H new ATOM 0 HE1 MET A 14 14.600 -23.581 -2.358 1.00 43.31 H new ATOM 0 HE2 MET A 14 13.998 -23.795 -4.019 1.00 43.31 H new ATOM 0 HE3 MET A 14 13.076 -24.453 -2.646 1.00 43.31 H new ATOM 696 N SER A 42 38.666 -70.591 -11.744 1.00 32.15 N ATOM 697 CA SER A 42 37.599 -71.210 -10.965 1.00 40.15 C ATOM 698 C SER A 42 36.585 -71.890 -11.880 1.00 35.34 C ATOM 699 O SER A 42 35.991 -71.253 -12.750 1.00 33.41 O ATOM 700 CB SER A 42 36.899 -70.163 -10.098 1.00 14.34 C ATOM 701 OG SER A 42 37.814 -69.180 -9.645 1.00 63.31 O ATOM 0 HA SER A 42 38.045 -71.966 -10.319 1.00 40.15 H new ATOM 0 HB2 SER A 42 36.103 -69.687 -10.670 1.00 14.34 H new ATOM 0 HB3 SER A 42 36.430 -70.649 -9.243 1.00 14.34 H new ATOM 0 HG SER A 42 38.650 -69.253 -10.151 1.00 63.31 H new ATOM 707 N PHE A 43 36.391 -73.189 -11.675 1.00 62.12 N ATOM 708 CA PHE A 43 35.450 -73.958 -12.481 1.00 14.13 C ATOM 709 C PHE A 43 34.014 -73.702 -12.032 1.00 11.24 C ATOM 710 O PHE A 43 33.074 -73.834 -12.816 1.00 42.32 O ATOM 711 CB PHE A 43 35.766 -75.452 -12.387 1.00 5.12 C ATOM 712 CG PHE A 43 36.841 -75.898 -13.337 1.00 2.52 C ATOM 713 CD1 PHE A 43 38.165 -75.947 -12.932 1.00 3.30 C ATOM 714 CD2 PHE A 43 36.527 -76.267 -14.635 1.00 1.12 C ATOM 715 CE1 PHE A 43 39.157 -76.357 -13.804 1.00 13.34 C ATOM 716 CE2 PHE A 43 37.514 -76.678 -15.511 1.00 21.14 C ATOM 717 CZ PHE A 43 38.831 -76.722 -15.095 1.00 14.11 C ATOM 0 H PHE A 43 36.873 -73.731 -10.958 1.00 62.12 H new ATOM 0 HA PHE A 43 35.552 -73.637 -13.518 1.00 14.13 H new ATOM 0 HB2 PHE A 43 36.073 -75.687 -11.368 1.00 5.12 H new ATOM 0 HB3 PHE A 43 34.858 -76.021 -12.586 1.00 5.12 H new ATOM 0 HD1 PHE A 43 38.425 -75.662 -11.923 1.00 3.30 H new ATOM 0 HD2 PHE A 43 35.500 -76.233 -14.966 1.00 1.12 H new ATOM 0 HE1 PHE A 43 40.185 -76.392 -13.476 1.00 13.34 H new ATOM 0 HE2 PHE A 43 37.256 -76.965 -16.520 1.00 21.14 H new ATOM 0 HZ PHE A 43 39.604 -77.041 -15.778 1.00 14.11 H new ATOM 727 N ILE A 44 33.853 -73.336 -10.764 1.00 43.14 N ATOM 728 CA ILE A 44 32.533 -73.061 -10.211 1.00 3.13 C ATOM 729 C ILE A 44 31.779 -72.047 -11.064 1.00 44.24 C ATOM 730 O ILE A 44 30.550 -72.058 -11.117 1.00 1.41 O ATOM 731 CB ILE A 44 32.627 -72.531 -8.768 1.00 23.34 C ATOM 732 CG1 ILE A 44 33.539 -71.304 -8.710 1.00 54.30 C ATOM 733 CG2 ILE A 44 33.137 -73.621 -7.836 1.00 2.51 C ATOM 734 CD1 ILE A 44 33.543 -70.617 -7.362 1.00 64.30 C ATOM 0 H ILE A 44 34.620 -73.223 -10.101 1.00 43.14 H new ATOM 0 HA ILE A 44 31.989 -74.006 -10.209 1.00 3.13 H new ATOM 0 HB ILE A 44 31.631 -72.235 -8.440 1.00 23.34 H new ATOM 0 HG12 ILE A 44 34.557 -71.606 -8.958 1.00 54.30 H new ATOM 0 HG13 ILE A 44 33.224 -70.591 -9.471 1.00 54.30 H new ATOM 0 HG21 ILE A 44 33.198 -73.232 -6.820 1.00 2.51 H new ATOM 0 HG22 ILE A 44 32.453 -74.469 -7.859 1.00 2.51 H new ATOM 0 HG23 ILE A 44 34.126 -73.944 -8.161 1.00 2.51 H new ATOM 0 HD11 ILE A 44 34.211 -69.756 -7.394 1.00 64.30 H new ATOM 0 HD12 ILE A 44 32.534 -70.284 -7.120 1.00 64.30 H new ATOM 0 HD13 ILE A 44 33.887 -71.315 -6.599 1.00 64.30 H new ATOM 746 N GLU A 45 32.526 -71.173 -11.733 1.00 13.02 N ATOM 747 CA GLU A 45 31.927 -70.153 -12.585 1.00 51.33 C ATOM 748 C GLU A 45 30.947 -70.777 -13.575 1.00 44.00 C ATOM 749 O GLU A 45 29.968 -70.148 -13.976 1.00 42.33 O ATOM 750 CB GLU A 45 33.014 -69.386 -13.342 1.00 31.15 C ATOM 751 CG GLU A 45 33.638 -70.178 -14.478 1.00 41.34 C ATOM 752 CD GLU A 45 34.697 -69.390 -15.226 1.00 14.15 C ATOM 753 OE1 GLU A 45 35.554 -70.021 -15.879 1.00 11.20 O ATOM 754 OE2 GLU A 45 34.668 -68.143 -15.157 1.00 22.52 O ATOM 0 H GLU A 45 33.545 -71.151 -11.701 1.00 13.02 H new ATOM 0 HA GLU A 45 31.380 -69.459 -11.947 1.00 51.33 H new ATOM 0 HB2 GLU A 45 32.586 -68.467 -13.743 1.00 31.15 H new ATOM 0 HB3 GLU A 45 33.796 -69.094 -12.641 1.00 31.15 H new ATOM 0 HG2 GLU A 45 34.083 -71.090 -14.079 1.00 41.34 H new ATOM 0 HG3 GLU A 45 32.857 -70.483 -15.175 1.00 41.34 H new ATOM 761 N ASP A 46 31.219 -72.018 -13.965 1.00 3.55 N ATOM 762 CA ASP A 46 30.363 -72.728 -14.907 1.00 33.22 C ATOM 763 C ASP A 46 28.915 -72.736 -14.426 1.00 21.54 C ATOM 764 O ASP A 46 27.983 -72.792 -15.229 1.00 31.42 O ATOM 765 CB ASP A 46 30.858 -74.163 -15.097 1.00 40.44 C ATOM 766 CG ASP A 46 29.919 -74.991 -15.952 1.00 15.23 C ATOM 767 OD1 ASP A 46 29.301 -75.933 -15.413 1.00 23.54 O ATOM 768 OD2 ASP A 46 29.800 -74.696 -17.159 1.00 52.11 O ATOM 0 H ASP A 46 32.026 -72.553 -13.643 1.00 3.55 H new ATOM 0 HA ASP A 46 30.407 -72.207 -15.863 1.00 33.22 H new ATOM 0 HB2 ASP A 46 31.845 -74.146 -15.559 1.00 40.44 H new ATOM 0 HB3 ASP A 46 30.971 -74.637 -14.122 1.00 40.44 H new ATOM 773 N LEU A 47 28.734 -72.682 -13.111 1.00 11.43 N ATOM 774 CA LEU A 47 27.399 -72.684 -12.522 1.00 4.24 C ATOM 775 C LEU A 47 26.761 -71.302 -12.614 1.00 40.42 C ATOM 776 O LEU A 47 25.540 -71.175 -12.715 1.00 31.30 O ATOM 777 CB LEU A 47 27.466 -73.130 -11.060 1.00 64.30 C ATOM 778 CG LEU A 47 27.378 -74.637 -10.814 1.00 3.23 C ATOM 779 CD1 LEU A 47 28.647 -75.330 -11.285 1.00 3.21 C ATOM 780 CD2 LEU A 47 27.128 -74.923 -9.340 1.00 41.51 C ATOM 0 H LEU A 47 29.494 -72.636 -12.433 1.00 11.43 H new ATOM 0 HA LEU A 47 26.783 -73.387 -13.083 1.00 4.24 H new ATOM 0 HB2 LEU A 47 28.400 -72.766 -10.632 1.00 64.30 H new ATOM 0 HB3 LEU A 47 26.656 -72.645 -10.515 1.00 64.30 H new ATOM 0 HG LEU A 47 26.539 -75.031 -11.388 1.00 3.23 H new ATOM 0 HD11 LEU A 47 28.566 -76.401 -11.102 1.00 3.21 H new ATOM 0 HD12 LEU A 47 28.783 -75.154 -12.352 1.00 3.21 H new ATOM 0 HD13 LEU A 47 29.503 -74.932 -10.739 1.00 3.21 H new ATOM 0 HD21 LEU A 47 27.068 -76.000 -9.183 1.00 41.51 H new ATOM 0 HD22 LEU A 47 27.946 -74.515 -8.746 1.00 41.51 H new ATOM 0 HD23 LEU A 47 26.190 -74.459 -9.033 1.00 41.51 H new ATOM 792 N LEU A 48 27.594 -70.268 -12.581 1.00 43.54 N ATOM 793 CA LEU A 48 27.112 -68.893 -12.664 1.00 72.31 C ATOM 794 C LEU A 48 26.569 -68.589 -14.057 1.00 22.42 C ATOM 795 O LEU A 48 25.638 -67.799 -14.213 1.00 70.30 O ATOM 796 CB LEU A 48 28.236 -67.916 -12.318 1.00 2.51 C ATOM 797 CG LEU A 48 27.870 -66.431 -12.355 1.00 63.44 C ATOM 798 CD1 LEU A 48 28.706 -65.650 -11.354 1.00 5.11 C ATOM 799 CD2 LEU A 48 28.055 -65.872 -13.759 1.00 13.15 C ATOM 0 H LEU A 48 28.607 -70.355 -12.497 1.00 43.54 H new ATOM 0 HA LEU A 48 26.302 -68.774 -11.945 1.00 72.31 H new ATOM 0 HB2 LEU A 48 28.603 -68.154 -11.320 1.00 2.51 H new ATOM 0 HB3 LEU A 48 29.062 -68.084 -13.010 1.00 2.51 H new ATOM 0 HG LEU A 48 26.821 -66.328 -12.079 1.00 63.44 H new ATOM 0 HD11 LEU A 48 28.432 -64.596 -11.395 1.00 5.11 H new ATOM 0 HD12 LEU A 48 28.524 -66.034 -10.350 1.00 5.11 H new ATOM 0 HD13 LEU A 48 29.763 -65.760 -11.598 1.00 5.11 H new ATOM 0 HD21 LEU A 48 27.790 -64.815 -13.767 1.00 13.15 H new ATOM 0 HD22 LEU A 48 29.095 -65.988 -14.063 1.00 13.15 H new ATOM 0 HD23 LEU A 48 27.412 -66.413 -14.454 1.00 13.15 H new ATOM 811 N PHE A 49 27.156 -69.224 -15.066 1.00 43.33 N ATOM 812 CA PHE A 49 26.731 -69.022 -16.447 1.00 21.34 C ATOM 813 C PHE A 49 25.304 -69.520 -16.654 1.00 72.51 C ATOM 814 O PHE A 49 24.589 -69.041 -17.533 1.00 45.22 O ATOM 815 CB PHE A 49 27.680 -69.745 -17.405 1.00 51.44 C ATOM 816 CG PHE A 49 27.595 -69.247 -18.820 1.00 64.41 C ATOM 817 CD1 PHE A 49 28.160 -68.033 -19.177 1.00 21.53 C ATOM 818 CD2 PHE A 49 26.951 -69.994 -19.793 1.00 53.24 C ATOM 819 CE1 PHE A 49 28.085 -67.573 -20.478 1.00 34.12 C ATOM 820 CE2 PHE A 49 26.872 -69.539 -21.096 1.00 44.21 C ATOM 821 CZ PHE A 49 27.439 -68.326 -21.438 1.00 71.45 C ATOM 0 H PHE A 49 27.927 -69.882 -14.954 1.00 43.33 H new ATOM 0 HA PHE A 49 26.758 -67.953 -16.658 1.00 21.34 H new ATOM 0 HB2 PHE A 49 28.703 -69.628 -17.048 1.00 51.44 H new ATOM 0 HB3 PHE A 49 27.457 -70.812 -17.389 1.00 51.44 H new ATOM 0 HD1 PHE A 49 28.665 -67.439 -18.429 1.00 21.53 H new ATOM 0 HD2 PHE A 49 26.506 -70.942 -19.531 1.00 53.24 H new ATOM 0 HE1 PHE A 49 28.531 -66.626 -20.743 1.00 34.12 H new ATOM 0 HE2 PHE A 49 26.368 -70.131 -21.846 1.00 44.21 H new ATOM 0 HZ PHE A 49 27.377 -67.968 -22.455 1.00 71.45 H new ATOM 831 N ASN A 50 24.896 -70.487 -15.838 1.00 2.02 N ATOM 832 CA ASN A 50 23.555 -71.052 -15.932 1.00 10.10 C ATOM 833 C ASN A 50 22.567 -70.251 -15.090 1.00 11.34 C ATOM 834 O ASN A 50 21.369 -70.226 -15.373 1.00 30.31 O ATOM 835 CB ASN A 50 23.561 -72.513 -15.478 1.00 65.14 C ATOM 836 CG ASN A 50 23.991 -73.459 -16.583 1.00 24.32 C ATOM 837 OD1 ASN A 50 23.261 -74.382 -16.944 1.00 70.11 O ATOM 838 ND2 ASN A 50 25.183 -73.234 -17.124 1.00 53.25 N ATOM 0 H ASN A 50 25.475 -70.895 -15.104 1.00 2.02 H new ATOM 0 HA ASN A 50 23.240 -71.004 -16.974 1.00 10.10 H new ATOM 0 HB2 ASN A 50 24.233 -72.624 -14.627 1.00 65.14 H new ATOM 0 HB3 ASN A 50 22.564 -72.788 -15.135 1.00 65.14 H new ATOM 0 HD21 ASN A 50 25.527 -73.839 -17.870 1.00 53.25 H new ATOM 0 HD22 ASN A 50 25.755 -72.457 -16.793 1.00 53.25 H new ATOM 845 N LYS A 51 23.077 -69.595 -14.053 1.00 24.23 N ATOM 846 CA LYS A 51 22.242 -68.791 -13.169 1.00 1.21 C ATOM 847 C LYS A 51 22.619 -67.315 -13.258 1.00 74.34 C ATOM 848 O LYS A 51 22.598 -66.597 -12.259 1.00 34.23 O ATOM 849 CB LYS A 51 22.378 -69.276 -11.724 1.00 12.12 C ATOM 850 CG LYS A 51 21.282 -68.764 -10.805 1.00 30.00 C ATOM 851 CD LYS A 51 20.220 -69.823 -10.560 1.00 10.20 C ATOM 852 CE LYS A 51 19.030 -69.645 -11.491 1.00 65.00 C ATOM 853 NZ LYS A 51 18.280 -68.392 -11.199 1.00 32.51 N ATOM 0 H LYS A 51 24.066 -69.605 -13.804 1.00 24.23 H new ATOM 0 HA LYS A 51 21.206 -68.904 -13.488 1.00 1.21 H new ATOM 0 HB2 LYS A 51 22.370 -70.366 -11.713 1.00 12.12 H new ATOM 0 HB3 LYS A 51 23.345 -68.960 -11.333 1.00 12.12 H new ATOM 0 HG2 LYS A 51 21.717 -68.457 -9.854 1.00 30.00 H new ATOM 0 HG3 LYS A 51 20.821 -67.880 -11.245 1.00 30.00 H new ATOM 0 HD2 LYS A 51 20.652 -70.813 -10.705 1.00 10.20 H new ATOM 0 HD3 LYS A 51 19.884 -69.770 -9.524 1.00 10.20 H new ATOM 0 HE2 LYS A 51 19.377 -69.628 -12.524 1.00 65.00 H new ATOM 0 HE3 LYS A 51 18.361 -70.500 -11.393 1.00 65.00 H new ATOM 0 HZ1 LYS A 51 17.296 -68.494 -11.519 1.00 32.51 H new ATOM 0 HZ2 LYS A 51 18.294 -68.210 -10.175 1.00 32.51 H new ATOM 0 HZ3 LYS A 51 18.726 -67.596 -11.699 1.00 32.51 H new ATOM 897 N LEU A 54 22.867 -61.153 -13.618 1.00 61.40 N ATOM 898 CA LEU A 54 23.138 -59.870 -14.256 1.00 1.30 C ATOM 899 C LEU A 54 22.269 -59.683 -15.495 1.00 74.22 C ATOM 900 O LEU A 54 21.951 -58.558 -15.879 1.00 43.13 O ATOM 901 CB LEU A 54 24.616 -59.769 -14.636 1.00 43.12 C ATOM 902 CG LEU A 54 25.055 -60.589 -15.850 1.00 34.20 C ATOM 903 CD1 LEU A 54 26.422 -60.135 -16.336 1.00 2.23 C ATOM 904 CD2 LEU A 54 25.072 -62.073 -15.513 1.00 2.02 C ATOM 0 HA LEU A 54 22.897 -59.081 -13.544 1.00 1.30 H new ATOM 0 HB2 LEU A 54 24.851 -58.722 -14.826 1.00 43.12 H new ATOM 0 HB3 LEU A 54 25.213 -60.079 -13.778 1.00 43.12 H new ATOM 0 HG LEU A 54 24.336 -60.427 -16.653 1.00 34.20 H new ATOM 0 HD11 LEU A 54 26.717 -60.730 -17.200 1.00 2.23 H new ATOM 0 HD12 LEU A 54 26.377 -59.083 -16.618 1.00 2.23 H new ATOM 0 HD13 LEU A 54 27.154 -60.266 -15.539 1.00 2.23 H new ATOM 0 HD21 LEU A 54 25.387 -62.641 -16.388 1.00 2.02 H new ATOM 0 HD22 LEU A 54 25.769 -62.252 -14.694 1.00 2.02 H new ATOM 0 HD23 LEU A 54 24.073 -62.390 -15.215 1.00 2.02 H new ATOM 916 N ALA A 55 21.885 -60.794 -16.115 1.00 71.33 N ATOM 917 CA ALA A 55 21.048 -60.753 -17.308 1.00 65.43 C ATOM 918 C ALA A 55 19.806 -59.900 -17.079 1.00 12.14 C ATOM 919 O ALA A 55 19.280 -59.288 -18.009 1.00 64.50 O ATOM 920 CB ALA A 55 20.654 -62.163 -17.725 1.00 13.43 C ATOM 0 H ALA A 55 22.140 -61.734 -15.811 1.00 71.33 H new ATOM 0 HA ALA A 55 21.626 -60.296 -18.111 1.00 65.43 H new ATOM 0 HB1 ALA A 55 20.029 -62.117 -18.617 1.00 13.43 H new ATOM 0 HB2 ALA A 55 21.551 -62.743 -17.940 1.00 13.43 H new ATOM 0 HB3 ALA A 55 20.099 -62.640 -16.917 1.00 13.43 H new ATOM 926 N ASP A 56 19.341 -59.864 -15.835 1.00 14.42 N ATOM 927 CA ASP A 56 18.159 -59.084 -15.483 1.00 22.41 C ATOM 928 C ASP A 56 18.357 -57.612 -15.827 1.00 4.52 C ATOM 929 O ASP A 56 17.417 -56.925 -16.226 1.00 21.22 O ATOM 930 CB ASP A 56 17.848 -59.236 -13.993 1.00 54.41 C ATOM 931 CG ASP A 56 16.384 -58.993 -13.680 1.00 61.33 C ATOM 932 OD1 ASP A 56 15.584 -58.881 -14.633 1.00 31.41 O ATOM 933 OD2 ASP A 56 16.039 -58.916 -12.483 1.00 34.41 O ATOM 0 H ASP A 56 19.764 -60.365 -15.054 1.00 14.42 H new ATOM 0 HA ASP A 56 17.317 -59.463 -16.063 1.00 22.41 H new ATOM 0 HB2 ASP A 56 18.125 -60.239 -13.667 1.00 54.41 H new ATOM 0 HB3 ASP A 56 18.459 -58.536 -13.424 1.00 54.41 H new ATOM 938 N ALA A 57 19.587 -57.132 -15.668 1.00 72.33 N ATOM 939 CA ALA A 57 19.908 -55.742 -15.963 1.00 5.51 C ATOM 940 C ALA A 57 19.574 -55.395 -17.410 1.00 23.31 C ATOM 941 O ALA A 57 19.329 -54.236 -17.740 1.00 41.04 O ATOM 942 CB ALA A 57 21.378 -55.468 -15.679 1.00 30.13 C ATOM 0 H ALA A 57 20.377 -57.686 -15.337 1.00 72.33 H new ATOM 0 HA ALA A 57 19.299 -55.110 -15.316 1.00 5.51 H new ATOM 0 HB1 ALA A 57 21.604 -54.426 -15.904 1.00 30.13 H new ATOM 0 HB2 ALA A 57 21.589 -55.666 -14.628 1.00 30.13 H new ATOM 0 HB3 ALA A 57 21.996 -56.115 -16.301 1.00 30.13 H new ATOM 948 N GLY A 58 19.567 -56.409 -18.270 1.00 21.51 N ATOM 949 CA GLY A 58 19.263 -56.191 -19.672 1.00 35.11 C ATOM 950 C GLY A 58 17.893 -55.576 -19.879 1.00 34.14 C ATOM 951 O GLY A 58 17.616 -54.997 -20.930 1.00 20.35 O ATOM 0 H GLY A 58 19.767 -57.378 -18.021 1.00 21.51 H new ATOM 0 HA2 GLY A 58 20.020 -55.539 -20.108 1.00 35.11 H new ATOM 0 HA3 GLY A 58 19.316 -57.141 -20.204 1.00 35.11 H new ATOM 955 N PHE A 59 17.031 -55.703 -18.875 1.00 3.55 N ATOM 956 CA PHE A 59 15.681 -55.157 -18.952 1.00 2.20 C ATOM 957 C PHE A 59 15.716 -53.638 -19.097 1.00 31.21 C ATOM 958 O PHE A 59 14.867 -53.048 -19.765 1.00 20.43 O ATOM 959 CB PHE A 59 14.880 -55.543 -17.707 1.00 72.42 C ATOM 960 CG PHE A 59 13.395 -55.403 -17.883 1.00 12.43 C ATOM 961 CD1 PHE A 59 12.805 -54.150 -17.933 1.00 5.31 C ATOM 962 CD2 PHE A 59 12.588 -56.523 -17.997 1.00 61.40 C ATOM 963 CE1 PHE A 59 11.439 -54.017 -18.095 1.00 2.53 C ATOM 964 CE2 PHE A 59 11.221 -56.396 -18.159 1.00 65.44 C ATOM 965 CZ PHE A 59 10.646 -55.142 -18.207 1.00 42.40 C ATOM 0 H PHE A 59 17.244 -56.179 -17.999 1.00 3.55 H new ATOM 0 HA PHE A 59 15.196 -55.578 -19.833 1.00 2.20 H new ATOM 0 HB2 PHE A 59 15.111 -56.575 -17.442 1.00 72.42 H new ATOM 0 HB3 PHE A 59 15.199 -54.920 -16.872 1.00 72.42 H new ATOM 0 HD1 PHE A 59 13.420 -53.267 -17.844 1.00 5.31 H new ATOM 0 HD2 PHE A 59 13.032 -57.507 -17.959 1.00 61.40 H new ATOM 0 HE1 PHE A 59 10.992 -53.035 -18.134 1.00 2.53 H new ATOM 0 HE2 PHE A 59 10.603 -57.277 -18.248 1.00 65.44 H new ATOM 0 HZ PHE A 59 9.578 -55.041 -18.332 1.00 42.40 H new ATOM 975 N MET A 60 16.704 -53.012 -18.466 1.00 33.03 N ATOM 976 CA MET A 60 16.850 -51.562 -18.525 1.00 31.24 C ATOM 977 C MET A 60 17.235 -51.111 -19.930 1.00 73.31 C ATOM 978 O MET A 60 16.711 -50.121 -20.441 1.00 74.30 O ATOM 979 CB MET A 60 17.904 -51.093 -17.519 1.00 74.25 C ATOM 980 CG MET A 60 17.910 -49.589 -17.303 1.00 13.31 C ATOM 981 SD MET A 60 18.987 -48.724 -18.462 1.00 21.50 S ATOM 982 CE MET A 60 20.326 -48.234 -17.378 1.00 40.21 C ATOM 0 H MET A 60 17.415 -53.485 -17.908 1.00 33.03 H new ATOM 0 HA MET A 60 15.890 -51.114 -18.270 1.00 31.24 H new ATOM 0 HB2 MET A 60 17.729 -51.588 -16.564 1.00 74.25 H new ATOM 0 HB3 MET A 60 18.889 -51.406 -17.865 1.00 74.25 H new ATOM 0 HG2 MET A 60 16.894 -49.208 -17.404 1.00 13.31 H new ATOM 0 HG3 MET A 60 18.232 -49.374 -16.284 1.00 13.31 H new ATOM 0 HE1 MET A 60 21.075 -47.687 -17.950 1.00 40.21 H new ATOM 0 HE2 MET A 60 19.937 -47.596 -16.585 1.00 40.21 H new ATOM 0 HE3 MET A 60 20.782 -49.121 -16.939 1.00 40.21 H new ATOM 992 N LYS A 61 18.154 -51.843 -20.551 1.00 34.33 N ATOM 993 CA LYS A 61 18.609 -51.520 -21.898 1.00 14.13 C ATOM 994 C LYS A 61 17.501 -51.761 -22.919 1.00 1.15 C ATOM 995 O LYS A 61 17.478 -51.139 -23.980 1.00 41.12 O ATOM 996 CB LYS A 61 19.839 -52.356 -22.257 1.00 71.11 C ATOM 997 CG LYS A 61 21.120 -51.864 -21.606 1.00 70.13 C ATOM 998 CD LYS A 61 22.262 -52.844 -21.813 1.00 24.54 C ATOM 999 CE LYS A 61 23.551 -52.339 -21.183 1.00 3.12 C ATOM 1000 NZ LYS A 61 23.947 -51.008 -21.722 1.00 22.44 N ATOM 0 H LYS A 61 18.599 -52.665 -20.142 1.00 34.33 H new ATOM 0 HA LYS A 61 18.876 -50.464 -21.921 1.00 14.13 H new ATOM 0 HB2 LYS A 61 19.664 -53.390 -21.960 1.00 71.11 H new ATOM 0 HB3 LYS A 61 19.967 -52.353 -23.339 1.00 71.11 H new ATOM 0 HG2 LYS A 61 21.392 -50.894 -22.022 1.00 70.13 H new ATOM 0 HG3 LYS A 61 20.954 -51.717 -20.539 1.00 70.13 H new ATOM 0 HD2 LYS A 61 21.998 -53.809 -21.380 1.00 24.54 H new ATOM 0 HD3 LYS A 61 22.416 -53.005 -22.880 1.00 24.54 H new ATOM 0 HE2 LYS A 61 23.425 -52.270 -20.103 1.00 3.12 H new ATOM 0 HE3 LYS A 61 24.350 -53.057 -21.366 1.00 3.12 H new ATOM 0 HZ1 LYS A 61 24.942 -50.820 -21.485 1.00 22.44 H new ATOM 0 HZ2 LYS A 61 23.830 -51.003 -22.755 1.00 22.44 H new ATOM 0 HZ3 LYS A 61 23.346 -50.271 -21.302 1.00 22.44 H new ATOM 1014 N GLN A 62 16.585 -52.666 -22.589 1.00 2.23 N ATOM 1015 CA GLN A 62 15.475 -52.987 -23.478 1.00 31.14 C ATOM 1016 C GLN A 62 14.724 -51.725 -23.889 1.00 44.15 C ATOM 1017 O GLN A 62 14.153 -51.658 -24.978 1.00 43.42 O ATOM 1018 CB GLN A 62 14.516 -53.966 -22.797 1.00 40.32 C ATOM 1019 CG GLN A 62 13.669 -54.766 -23.774 1.00 3.03 C ATOM 1020 CD GLN A 62 12.404 -54.038 -24.181 1.00 74.03 C ATOM 1021 OE1 GLN A 62 11.546 -53.745 -23.347 1.00 62.24 O ATOM 1022 NE2 GLN A 62 12.280 -53.741 -25.470 1.00 32.33 N ATOM 0 H GLN A 62 16.590 -53.189 -21.713 1.00 2.23 H new ATOM 0 HA GLN A 62 15.884 -53.453 -24.375 1.00 31.14 H new ATOM 0 HB2 GLN A 62 15.092 -54.655 -22.179 1.00 40.32 H new ATOM 0 HB3 GLN A 62 13.858 -53.411 -22.128 1.00 40.32 H new ATOM 0 HG2 GLN A 62 14.259 -54.987 -24.664 1.00 3.03 H new ATOM 0 HG3 GLN A 62 13.404 -55.722 -23.321 1.00 3.03 H new ATOM 0 HE21 GLN A 62 13.015 -54.003 -26.127 1.00 32.33 H new ATOM 0 HE22 GLN A 62 11.449 -53.251 -25.803 1.00 32.33 H new ATOM 1031 N TYR A 63 14.729 -50.727 -23.013 1.00 22.34 N ATOM 1032 CA TYR A 63 14.046 -49.468 -23.284 1.00 4.11 C ATOM 1033 C TYR A 63 14.633 -48.784 -24.515 1.00 25.01 C ATOM 1034 O TYR A 63 13.903 -48.320 -25.389 1.00 72.02 O ATOM 1035 CB TYR A 63 14.147 -48.538 -22.074 1.00 11.04 C ATOM 1036 CG TYR A 63 13.021 -48.714 -21.080 1.00 0.13 C ATOM 1037 CD1 TYR A 63 12.199 -47.648 -20.735 1.00 43.55 C ATOM 1038 CD2 TYR A 63 12.780 -49.946 -20.484 1.00 55.42 C ATOM 1039 CE1 TYR A 63 11.170 -47.803 -19.827 1.00 71.24 C ATOM 1040 CE2 TYR A 63 11.752 -50.111 -19.576 1.00 54.14 C ATOM 1041 CZ TYR A 63 10.950 -49.037 -19.251 1.00 53.20 C ATOM 1042 OH TYR A 63 9.926 -49.197 -18.346 1.00 14.10 O ATOM 0 H TYR A 63 15.199 -50.765 -22.108 1.00 22.34 H new ATOM 0 HA TYR A 63 12.996 -49.688 -23.478 1.00 4.11 H new ATOM 0 HB2 TYR A 63 15.097 -48.714 -21.569 1.00 11.04 H new ATOM 0 HB3 TYR A 63 14.157 -47.505 -22.420 1.00 11.04 H new ATOM 0 HD1 TYR A 63 12.368 -46.681 -21.185 1.00 43.55 H new ATOM 0 HD2 TYR A 63 13.407 -50.789 -20.735 1.00 55.42 H new ATOM 0 HE1 TYR A 63 10.541 -46.963 -19.569 1.00 71.24 H new ATOM 0 HE2 TYR A 63 11.577 -51.076 -19.123 1.00 54.14 H new ATOM 0 HH TYR A 63 9.906 -50.126 -18.035 1.00 14.10 H new ATOM 1052 N GLY A 64 15.961 -48.727 -24.576 1.00 15.54 N ATOM 1053 CA GLY A 64 16.625 -48.099 -25.703 1.00 0.33 C ATOM 1054 C GLY A 64 16.203 -46.656 -25.894 1.00 52.42 C ATOM 1055 O GLY A 64 15.294 -46.367 -26.672 1.00 44.42 O ATOM 0 H GLY A 64 16.588 -49.104 -23.865 1.00 15.54 H new ATOM 0 HA2 GLY A 64 17.704 -48.142 -25.555 1.00 0.33 H new ATOM 0 HA3 GLY A 64 16.405 -48.662 -26.610 1.00 0.33 H new