USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 310 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -1.75 K(o=-1.8,f=-2.4) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.0225 K(o=-0.022,f=-1.4!) USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= -2.81! (180deg=-3.01!) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 65:sc= 1.3 USER MOD Single : A 36 THR OG1 : rot -8:sc= -0.0516 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 157:sc= -0.0826 (180deg=-0.456) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.604 14.512 -26.418 1.00 45.41 N ATOM 2 CA GLY A 1 23.668 14.529 -25.309 1.00 33.14 C ATOM 3 C GLY A 1 23.793 13.305 -24.426 1.00 62.24 C ATOM 4 O GLY A 1 23.304 12.229 -24.769 1.00 14.43 O ATOM 0 H1 GLY A 1 24.478 15.370 -26.992 1.00 45.41 H new ATOM 0 H2 GLY A 1 25.577 14.480 -26.051 1.00 45.41 H new ATOM 0 H3 GLY A 1 24.429 13.673 -27.007 1.00 45.41 H new ATOM 0 HA2 GLY A 1 23.836 15.424 -24.710 1.00 33.14 H new ATOM 0 HA3 GLY A 1 22.651 14.591 -25.697 1.00 33.14 H new ATOM 8 N SER A 2 24.452 13.468 -23.283 1.00 40.34 N ATOM 9 CA SER A 2 24.646 12.366 -22.348 1.00 74.31 C ATOM 10 C SER A 2 23.306 11.851 -21.829 1.00 54.43 C ATOM 11 O SER A 2 22.318 12.583 -21.803 1.00 24.33 O ATOM 12 CB SER A 2 25.522 12.809 -21.176 1.00 4.41 C ATOM 13 OG SER A 2 26.898 12.719 -21.504 1.00 23.30 O ATOM 0 H SER A 2 24.861 14.353 -22.982 1.00 40.34 H new ATOM 0 HA SER A 2 25.146 11.557 -22.880 1.00 74.31 H new ATOM 0 HB2 SER A 2 25.277 13.835 -20.902 1.00 4.41 H new ATOM 0 HB3 SER A 2 25.311 12.188 -20.305 1.00 4.41 H new ATOM 0 HG SER A 2 27.436 13.010 -20.738 1.00 23.30 H new ATOM 18 N GLN A 3 23.284 10.587 -21.420 1.00 63.11 N ATOM 19 CA GLN A 3 22.066 9.973 -20.902 1.00 10.53 C ATOM 20 C GLN A 3 22.394 8.784 -20.007 1.00 33.51 C ATOM 21 O GLN A 3 21.620 7.830 -19.915 1.00 32.40 O ATOM 22 CB GLN A 3 21.165 9.527 -22.056 1.00 65.02 C ATOM 23 CG GLN A 3 21.909 8.792 -23.159 1.00 4.03 C ATOM 24 CD GLN A 3 22.463 7.458 -22.700 1.00 55.03 C ATOM 25 OE1 GLN A 3 21.722 6.592 -22.235 1.00 53.32 O ATOM 26 NE2 GLN A 3 23.774 7.285 -22.830 1.00 52.10 N ATOM 0 H GLN A 3 24.095 9.968 -21.437 1.00 63.11 H new ATOM 0 HA GLN A 3 21.538 10.717 -20.305 1.00 10.53 H new ATOM 0 HB2 GLN A 3 20.381 8.879 -21.664 1.00 65.02 H new ATOM 0 HB3 GLN A 3 20.673 10.402 -22.481 1.00 65.02 H new ATOM 0 HG2 GLN A 3 21.236 8.631 -24.001 1.00 4.03 H new ATOM 0 HG3 GLN A 3 22.727 9.416 -23.519 1.00 4.03 H new ATOM 0 HE21 GLN A 3 24.350 8.030 -23.221 1.00 52.10 H new ATOM 0 HE22 GLN A 3 24.204 6.407 -22.539 1.00 52.10 H new ATOM 33 N LYS A 4 23.546 8.844 -19.349 1.00 64.02 N ATOM 34 CA LYS A 4 23.976 7.772 -18.459 1.00 61.13 C ATOM 35 C LYS A 4 23.824 8.183 -16.998 1.00 74.11 C ATOM 36 O LYS A 4 23.582 7.345 -16.128 1.00 31.04 O ATOM 37 CB LYS A 4 25.432 7.398 -18.745 1.00 54.20 C ATOM 38 CG LYS A 4 26.427 8.477 -18.351 1.00 74.21 C ATOM 39 CD LYS A 4 27.665 8.442 -19.231 1.00 70.33 C ATOM 40 CE LYS A 4 28.513 9.692 -19.049 1.00 15.00 C ATOM 41 NZ LYS A 4 29.299 9.650 -17.786 1.00 42.13 N ATOM 0 H LYS A 4 24.200 9.624 -19.415 1.00 64.02 H new ATOM 0 HA LYS A 4 23.341 6.905 -18.642 1.00 61.13 H new ATOM 0 HB2 LYS A 4 25.674 6.480 -18.210 1.00 54.20 H new ATOM 0 HB3 LYS A 4 25.541 7.186 -19.808 1.00 54.20 H new ATOM 0 HG2 LYS A 4 25.953 9.456 -18.427 1.00 74.21 H new ATOM 0 HG3 LYS A 4 26.716 8.343 -17.309 1.00 74.21 H new ATOM 0 HD2 LYS A 4 28.259 7.560 -18.991 1.00 70.33 H new ATOM 0 HD3 LYS A 4 27.368 8.351 -20.276 1.00 70.33 H new ATOM 0 HE2 LYS A 4 29.192 9.797 -19.896 1.00 15.00 H new ATOM 0 HE3 LYS A 4 27.868 10.571 -19.046 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 29.863 10.519 -17.699 1.00 42.13 H new ATOM 0 HZ2 LYS A 4 28.651 9.576 -16.976 1.00 42.13 H new ATOM 0 HZ3 LYS A 4 29.933 8.826 -17.799 1.00 42.13 H new ATOM 51 N LEU A 5 23.967 9.477 -16.734 1.00 30.03 N ATOM 52 CA LEU A 5 23.844 10.000 -15.378 1.00 60.42 C ATOM 53 C LEU A 5 22.379 10.107 -14.967 1.00 3.03 C ATOM 54 O LEU A 5 22.025 9.850 -13.816 1.00 53.13 O ATOM 55 CB LEU A 5 24.516 11.370 -15.274 1.00 35.11 C ATOM 56 CG LEU A 5 24.804 11.871 -13.859 1.00 24.43 C ATOM 57 CD1 LEU A 5 25.881 12.945 -13.882 1.00 1.15 C ATOM 58 CD2 LEU A 5 23.533 12.403 -13.212 1.00 33.42 C ATOM 0 H LEU A 5 24.168 10.184 -17.441 1.00 30.03 H new ATOM 0 HA LEU A 5 24.343 9.306 -14.701 1.00 60.42 H new ATOM 0 HB2 LEU A 5 25.457 11.333 -15.823 1.00 35.11 H new ATOM 0 HB3 LEU A 5 23.883 12.102 -15.775 1.00 35.11 H new ATOM 0 HG LEU A 5 25.167 11.033 -13.265 1.00 24.43 H new ATOM 0 HD11 LEU A 5 26.073 13.290 -12.866 1.00 1.15 H new ATOM 0 HD12 LEU A 5 26.797 12.532 -14.304 1.00 1.15 H new ATOM 0 HD13 LEU A 5 25.546 13.783 -14.492 1.00 1.15 H new ATOM 0 HD21 LEU A 5 23.757 12.755 -12.205 1.00 33.42 H new ATOM 0 HD22 LEU A 5 23.140 13.228 -13.806 1.00 33.42 H new ATOM 0 HD23 LEU A 5 22.790 11.607 -13.161 1.00 33.42 H new ATOM 69 N VAL A 6 21.530 10.488 -15.915 1.00 32.24 N ATOM 70 CA VAL A 6 20.102 10.626 -15.654 1.00 30.13 C ATOM 71 C VAL A 6 19.505 9.316 -15.153 1.00 15.35 C ATOM 72 O VAL A 6 18.667 9.307 -14.251 1.00 71.12 O ATOM 73 CB VAL A 6 19.341 11.075 -16.916 1.00 45.14 C ATOM 74 CG1 VAL A 6 17.851 11.188 -16.628 1.00 35.14 C ATOM 75 CG2 VAL A 6 19.894 12.396 -17.429 1.00 54.40 C ATOM 0 H VAL A 6 21.806 10.707 -16.872 1.00 32.24 H new ATOM 0 HA VAL A 6 19.994 11.389 -14.883 1.00 30.13 H new ATOM 0 HB VAL A 6 19.482 10.322 -17.692 1.00 45.14 H new ATOM 0 HG11 VAL A 6 17.329 11.506 -17.530 1.00 35.14 H new ATOM 0 HG12 VAL A 6 17.467 10.219 -16.310 1.00 35.14 H new ATOM 0 HG13 VAL A 6 17.688 11.920 -15.837 1.00 35.14 H new ATOM 0 HG21 VAL A 6 19.345 12.698 -18.321 1.00 54.40 H new ATOM 0 HG22 VAL A 6 19.785 13.160 -16.659 1.00 54.40 H new ATOM 0 HG23 VAL A 6 20.949 12.278 -17.675 1.00 54.40 H new ATOM 85 N PHE A 7 19.943 8.209 -15.745 1.00 41.12 N ATOM 86 CA PHE A 7 19.452 6.891 -15.359 1.00 51.30 C ATOM 87 C PHE A 7 19.640 6.657 -13.863 1.00 62.10 C ATOM 88 O PHE A 7 18.670 6.517 -13.118 1.00 31.43 O ATOM 89 CB PHE A 7 20.176 5.802 -16.153 1.00 42.45 C ATOM 90 CG PHE A 7 19.377 4.540 -16.307 1.00 64.44 C ATOM 91 CD1 PHE A 7 18.175 4.546 -16.997 1.00 43.12 C ATOM 92 CD2 PHE A 7 19.825 3.348 -15.761 1.00 14.51 C ATOM 93 CE1 PHE A 7 17.437 3.386 -17.140 1.00 61.13 C ATOM 94 CE2 PHE A 7 19.092 2.185 -15.900 1.00 34.12 C ATOM 95 CZ PHE A 7 17.896 2.204 -16.591 1.00 0.33 C ATOM 0 H PHE A 7 20.636 8.199 -16.493 1.00 41.12 H new ATOM 0 HA PHE A 7 18.386 6.847 -15.584 1.00 51.30 H new ATOM 0 HB2 PHE A 7 20.424 6.188 -17.142 1.00 42.45 H new ATOM 0 HB3 PHE A 7 21.118 5.568 -15.657 1.00 42.45 H new ATOM 0 HD1 PHE A 7 17.811 5.467 -17.428 1.00 43.12 H new ATOM 0 HD2 PHE A 7 20.759 3.328 -15.220 1.00 14.51 H new ATOM 0 HE1 PHE A 7 16.502 3.404 -17.681 1.00 61.13 H new ATOM 0 HE2 PHE A 7 19.453 1.263 -15.469 1.00 34.12 H new ATOM 0 HZ PHE A 7 17.321 1.297 -16.702 1.00 0.33 H new ATOM 104 N PHE A 8 20.896 6.615 -13.430 1.00 61.13 N ATOM 105 CA PHE A 8 21.212 6.395 -12.023 1.00 10.44 C ATOM 106 C PHE A 8 20.573 7.470 -11.148 1.00 53.34 C ATOM 107 O PHE A 8 20.113 7.192 -10.042 1.00 33.21 O ATOM 108 CB PHE A 8 22.729 6.388 -11.815 1.00 21.24 C ATOM 109 CG PHE A 8 23.355 5.040 -12.026 1.00 54.24 C ATOM 110 CD1 PHE A 8 23.198 4.033 -11.088 1.00 62.33 C ATOM 111 CD2 PHE A 8 24.103 4.778 -13.164 1.00 5.40 C ATOM 112 CE1 PHE A 8 23.773 2.791 -11.279 1.00 53.11 C ATOM 113 CE2 PHE A 8 24.680 3.539 -13.360 1.00 52.05 C ATOM 114 CZ PHE A 8 24.516 2.544 -12.416 1.00 53.11 C ATOM 0 H PHE A 8 21.711 6.730 -14.033 1.00 61.13 H new ATOM 0 HA PHE A 8 20.807 5.426 -11.732 1.00 10.44 H new ATOM 0 HB2 PHE A 8 23.185 7.103 -12.500 1.00 21.24 H new ATOM 0 HB3 PHE A 8 22.951 6.729 -10.804 1.00 21.24 H new ATOM 0 HD1 PHE A 8 22.619 4.221 -10.196 1.00 62.33 H new ATOM 0 HD2 PHE A 8 24.236 5.552 -13.905 1.00 5.40 H new ATOM 0 HE1 PHE A 8 23.641 2.015 -10.540 1.00 53.11 H new ATOM 0 HE2 PHE A 8 25.259 3.348 -14.251 1.00 52.05 H new ATOM 0 HZ PHE A 8 24.968 1.575 -12.567 1.00 53.11 H new ATOM 123 N ALA A 9 20.550 8.700 -11.653 1.00 35.00 N ATOM 124 CA ALA A 9 19.967 9.815 -10.919 1.00 4.21 C ATOM 125 C ALA A 9 18.493 9.565 -10.620 1.00 43.15 C ATOM 126 O ALA A 9 18.046 9.721 -9.483 1.00 42.23 O ATOM 127 CB ALA A 9 20.135 11.108 -11.704 1.00 45.21 C ATOM 0 H ALA A 9 20.928 8.948 -12.567 1.00 35.00 H new ATOM 0 HA ALA A 9 20.493 9.907 -9.969 1.00 4.21 H new ATOM 0 HB1 ALA A 9 19.695 11.933 -11.144 1.00 45.21 H new ATOM 0 HB2 ALA A 9 21.196 11.302 -11.863 1.00 45.21 H new ATOM 0 HB3 ALA A 9 19.635 11.016 -12.668 1.00 45.21 H new ATOM 133 N GLU A 10 17.743 9.176 -11.645 1.00 20.40 N ATOM 134 CA GLU A 10 16.318 8.906 -11.490 1.00 72.35 C ATOM 135 C GLU A 10 16.091 7.625 -10.690 1.00 13.30 C ATOM 136 O GLU A 10 15.078 7.479 -10.006 1.00 14.02 O ATOM 137 CB GLU A 10 15.645 8.791 -12.860 1.00 42.25 C ATOM 138 CG GLU A 10 15.508 10.120 -13.583 1.00 60.32 C ATOM 139 CD GLU A 10 14.294 10.907 -13.131 1.00 52.21 C ATOM 140 OE1 GLU A 10 13.454 10.336 -12.404 1.00 61.34 O ATOM 141 OE2 GLU A 10 14.184 12.094 -13.503 1.00 24.23 O ATOM 0 H GLU A 10 18.098 9.041 -12.592 1.00 20.40 H new ATOM 0 HA GLU A 10 15.874 9.739 -10.944 1.00 72.35 H new ATOM 0 HB2 GLU A 10 16.221 8.106 -13.482 1.00 42.25 H new ATOM 0 HB3 GLU A 10 14.655 8.352 -12.734 1.00 42.25 H new ATOM 0 HG2 GLU A 10 16.406 10.715 -13.415 1.00 60.32 H new ATOM 0 HG3 GLU A 10 15.441 9.940 -14.656 1.00 60.32 H new ATOM 146 N ASP A 11 17.041 6.702 -10.783 1.00 74.50 N ATOM 147 CA ASP A 11 16.947 5.434 -10.070 1.00 72.53 C ATOM 148 C ASP A 11 17.105 5.642 -8.566 1.00 15.41 C ATOM 149 O ASP A 11 16.427 5.001 -7.765 1.00 50.42 O ATOM 150 CB ASP A 11 18.009 4.458 -10.577 1.00 73.24 C ATOM 151 CG ASP A 11 17.585 3.009 -10.427 1.00 4.12 C ATOM 152 OD1 ASP A 11 16.419 2.698 -10.745 1.00 71.34 O ATOM 153 OD2 ASP A 11 18.419 2.189 -9.990 1.00 75.34 O ATOM 0 H ASP A 11 17.885 6.808 -11.345 1.00 74.50 H new ATOM 0 HA ASP A 11 15.959 5.013 -10.258 1.00 72.53 H new ATOM 0 HB2 ASP A 11 18.217 4.666 -11.627 1.00 73.24 H new ATOM 0 HB3 ASP A 11 18.938 4.620 -10.030 1.00 73.24 H new ATOM 157 N VAL A 12 18.008 6.544 -8.192 1.00 71.42 N ATOM 158 CA VAL A 12 18.257 6.838 -6.786 1.00 32.41 C ATOM 159 C VAL A 12 17.387 7.993 -6.304 1.00 25.32 C ATOM 160 O VAL A 12 16.479 7.804 -5.495 1.00 1.32 O ATOM 161 CB VAL A 12 19.737 7.186 -6.539 1.00 23.05 C ATOM 162 CG1 VAL A 12 19.988 7.427 -5.058 1.00 50.33 C ATOM 163 CG2 VAL A 12 20.640 6.083 -7.070 1.00 22.41 C ATOM 0 H VAL A 12 18.579 7.083 -8.843 1.00 71.42 H new ATOM 0 HA VAL A 12 18.005 5.938 -6.225 1.00 32.41 H new ATOM 0 HB VAL A 12 19.971 8.105 -7.077 1.00 23.05 H new ATOM 0 HG11 VAL A 12 21.039 7.672 -4.902 1.00 50.33 H new ATOM 0 HG12 VAL A 12 19.368 8.255 -4.714 1.00 50.33 H new ATOM 0 HG13 VAL A 12 19.738 6.528 -4.495 1.00 50.33 H new ATOM 0 HG21 VAL A 12 21.682 6.346 -6.887 1.00 22.41 H new ATOM 0 HG22 VAL A 12 20.407 5.147 -6.563 1.00 22.41 H new ATOM 0 HG23 VAL A 12 20.479 5.965 -8.142 1.00 22.41 H new ATOM 173 N GLY A 13 17.670 9.191 -6.806 1.00 15.02 N ATOM 174 CA GLY A 13 16.904 10.360 -6.416 1.00 33.23 C ATOM 175 C GLY A 13 15.778 10.665 -7.384 1.00 71.34 C ATOM 176 O GLY A 13 15.660 10.027 -8.429 1.00 31.43 O ATOM 0 H GLY A 13 18.417 9.373 -7.476 1.00 15.02 H new ATOM 0 HA2 GLY A 13 16.490 10.204 -5.420 1.00 33.23 H new ATOM 0 HA3 GLY A 13 17.569 11.222 -6.353 1.00 33.23 H new ATOM 180 N SER A 14 14.947 11.641 -7.034 1.00 3.31 N ATOM 181 CA SER A 14 13.822 12.026 -7.876 1.00 21.15 C ATOM 182 C SER A 14 12.916 10.829 -8.152 1.00 3.24 C ATOM 183 O SER A 14 13.066 10.144 -9.163 1.00 61.31 O ATOM 184 CB SER A 14 14.323 12.616 -9.197 1.00 62.12 C ATOM 185 OG SER A 14 15.526 13.339 -9.007 1.00 32.12 O ATOM 0 H SER A 14 15.032 12.180 -6.172 1.00 3.31 H new ATOM 0 HA SER A 14 13.245 12.783 -7.345 1.00 21.15 H new ATOM 0 HB2 SER A 14 14.486 11.815 -9.918 1.00 62.12 H new ATOM 0 HB3 SER A 14 13.562 13.274 -9.617 1.00 62.12 H new ATOM 0 HG SER A 14 15.827 13.705 -9.865 1.00 32.12 H new ATOM 190 N ASN A 15 11.975 10.586 -7.245 1.00 31.13 N ATOM 191 CA ASN A 15 11.045 9.472 -7.390 1.00 71.13 C ATOM 192 C ASN A 15 9.921 9.565 -6.362 1.00 73.12 C ATOM 193 O ASN A 15 9.996 8.968 -5.288 1.00 0.01 O ATOM 194 CB ASN A 15 11.783 8.141 -7.236 1.00 53.25 C ATOM 195 CG ASN A 15 12.784 8.163 -6.097 1.00 51.04 C ATOM 196 OD1 ASN A 15 12.614 8.892 -5.119 1.00 32.05 O ATOM 197 ND2 ASN A 15 13.837 7.361 -6.219 1.00 25.14 N ATOM 0 H ASN A 15 11.837 11.145 -6.403 1.00 31.13 H new ATOM 0 HA ASN A 15 10.607 9.524 -8.387 1.00 71.13 H new ATOM 0 HB2 ASN A 15 11.059 7.345 -7.064 1.00 53.25 H new ATOM 0 HB3 ASN A 15 12.300 7.906 -8.166 1.00 53.25 H new ATOM 0 HD21 ASN A 15 14.544 7.333 -5.485 1.00 25.14 H new ATOM 0 HD22 ASN A 15 13.938 6.774 -7.047 1.00 25.14 H new ATOM 203 N LYS A 16 8.879 10.318 -6.699 1.00 0.54 N ATOM 204 CA LYS A 16 7.738 10.489 -5.808 1.00 44.31 C ATOM 205 C LYS A 16 6.712 9.382 -6.019 1.00 75.55 C ATOM 206 O LYS A 16 6.579 8.479 -5.193 1.00 52.51 O ATOM 207 CB LYS A 16 7.086 11.854 -6.037 1.00 11.14 C ATOM 208 CG LYS A 16 5.747 12.013 -5.339 1.00 3.15 C ATOM 209 CD LYS A 16 5.893 11.933 -3.829 1.00 43.14 C ATOM 210 CE LYS A 16 5.176 10.716 -3.263 1.00 30.24 C ATOM 211 NZ LYS A 16 3.736 10.993 -3.001 1.00 12.41 N ATOM 0 H LYS A 16 8.802 10.820 -7.584 1.00 0.54 H new ATOM 0 HA LYS A 16 8.100 10.434 -4.781 1.00 44.31 H new ATOM 0 HB2 LYS A 16 7.763 12.634 -5.688 1.00 11.14 H new ATOM 0 HB3 LYS A 16 6.949 12.007 -7.107 1.00 11.14 H new ATOM 0 HG2 LYS A 16 5.304 12.971 -5.612 1.00 3.15 H new ATOM 0 HG3 LYS A 16 5.063 11.236 -5.681 1.00 3.15 H new ATOM 0 HD2 LYS A 16 6.950 11.889 -3.566 1.00 43.14 H new ATOM 0 HD3 LYS A 16 5.490 12.838 -3.375 1.00 43.14 H new ATOM 0 HE2 LYS A 16 5.265 9.884 -3.962 1.00 30.24 H new ATOM 0 HE3 LYS A 16 5.661 10.407 -2.337 1.00 30.24 H new ATOM 0 HZ1 LYS A 16 3.319 10.197 -2.478 1.00 12.41 H new ATOM 0 HZ2 LYS A 16 3.647 11.862 -2.437 1.00 12.41 H new ATOM 0 HZ3 LYS A 16 3.236 11.114 -3.905 1.00 12.41 H new ATOM 221 N GLY A 17 5.989 9.455 -7.133 1.00 62.43 N ATOM 222 CA GLY A 17 4.985 8.451 -7.433 1.00 62.40 C ATOM 223 C GLY A 17 5.534 7.040 -7.354 1.00 11.44 C ATOM 224 O GLY A 17 4.810 6.103 -7.019 1.00 24.30 O ATOM 0 H GLY A 17 6.081 10.191 -7.833 1.00 62.43 H new ATOM 0 HA2 GLY A 17 4.153 8.554 -6.736 1.00 62.40 H new ATOM 0 HA3 GLY A 17 4.587 8.627 -8.432 1.00 62.40 H new ATOM 228 N ALA A 18 6.817 6.888 -7.665 1.00 63.11 N ATOM 229 CA ALA A 18 7.463 5.582 -7.628 1.00 62.45 C ATOM 230 C ALA A 18 7.218 4.886 -6.293 1.00 45.02 C ATOM 231 O ALA A 18 6.824 3.720 -6.252 1.00 21.50 O ATOM 232 CB ALA A 18 8.955 5.723 -7.885 1.00 55.35 C ATOM 0 H ALA A 18 7.430 7.654 -7.946 1.00 63.11 H new ATOM 0 HA ALA A 18 7.027 4.967 -8.415 1.00 62.45 H new ATOM 0 HB1 ALA A 18 9.424 4.740 -7.854 1.00 55.35 H new ATOM 0 HB2 ALA A 18 9.115 6.171 -8.866 1.00 55.35 H new ATOM 0 HB3 ALA A 18 9.398 6.360 -7.119 1.00 55.35 H new ATOM 238 N ILE A 19 7.454 5.609 -5.203 1.00 64.33 N ATOM 239 CA ILE A 19 7.258 5.060 -3.867 1.00 44.45 C ATOM 240 C ILE A 19 5.854 4.490 -3.706 1.00 32.53 C ATOM 241 O ILE A 19 5.680 3.364 -3.236 1.00 5.52 O ATOM 242 CB ILE A 19 7.494 6.127 -2.780 1.00 5.12 C ATOM 243 CG1 ILE A 19 8.920 6.674 -2.873 1.00 52.00 C ATOM 244 CG2 ILE A 19 7.234 5.544 -1.399 1.00 32.21 C ATOM 245 CD1 ILE A 19 9.053 8.100 -2.386 1.00 64.31 C ATOM 0 H ILE A 19 7.781 6.575 -5.219 1.00 64.33 H new ATOM 0 HA ILE A 19 7.988 4.260 -3.745 1.00 44.45 H new ATOM 0 HB ILE A 19 6.797 6.950 -2.942 1.00 5.12 H new ATOM 0 HG12 ILE A 19 9.584 6.036 -2.290 1.00 52.00 H new ATOM 0 HG13 ILE A 19 9.255 6.620 -3.909 1.00 52.00 H new ATOM 0 HG21 ILE A 19 7.405 6.310 -0.643 1.00 32.21 H new ATOM 0 HG22 ILE A 19 6.202 5.198 -1.338 1.00 32.21 H new ATOM 0 HG23 ILE A 19 7.908 4.706 -1.225 1.00 32.21 H new ATOM 0 HD11 ILE A 19 10.090 8.422 -2.481 1.00 64.31 H new ATOM 0 HD12 ILE A 19 8.415 8.750 -2.985 1.00 64.31 H new ATOM 0 HD13 ILE A 19 8.750 8.157 -1.341 1.00 64.31 H new ATOM 256 N ILE A 20 4.855 5.272 -4.101 1.00 10.32 N ATOM 257 CA ILE A 20 3.465 4.843 -4.004 1.00 23.12 C ATOM 258 C ILE A 20 3.235 3.546 -4.772 1.00 12.33 C ATOM 259 O ILE A 20 2.746 2.563 -4.219 1.00 0.04 O ATOM 260 CB ILE A 20 2.505 5.921 -4.539 1.00 3.03 C ATOM 261 CG1 ILE A 20 2.676 7.224 -3.755 1.00 51.43 C ATOM 262 CG2 ILE A 20 1.065 5.435 -4.460 1.00 70.12 C ATOM 263 CD1 ILE A 20 2.649 8.461 -4.624 1.00 10.02 C ATOM 0 H ILE A 20 4.982 6.206 -4.491 1.00 10.32 H new ATOM 0 HA ILE A 20 3.259 4.677 -2.947 1.00 23.12 H new ATOM 0 HB ILE A 20 2.747 6.114 -5.584 1.00 3.03 H new ATOM 0 HG12 ILE A 20 1.884 7.296 -3.010 1.00 51.43 H new ATOM 0 HG13 ILE A 20 3.621 7.191 -3.213 1.00 51.43 H new ATOM 0 HG21 ILE A 20 0.399 6.208 -4.842 1.00 70.12 H new ATOM 0 HG22 ILE A 20 0.953 4.531 -5.059 1.00 70.12 H new ATOM 0 HG23 ILE A 20 0.811 5.217 -3.423 1.00 70.12 H new ATOM 0 HD11 ILE A 20 2.776 9.346 -4.001 1.00 10.02 H new ATOM 0 HD12 ILE A 20 3.458 8.411 -5.353 1.00 10.02 H new ATOM 0 HD13 ILE A 20 1.694 8.518 -5.146 1.00 10.02 H new ATOM 274 N GLY A 21 3.595 3.552 -6.053 1.00 22.53 N ATOM 275 CA GLY A 21 3.421 2.370 -6.877 1.00 64.22 C ATOM 276 C GLY A 21 4.193 1.177 -6.349 1.00 11.42 C ATOM 277 O GLY A 21 3.736 0.037 -6.450 1.00 4.13 O ATOM 0 H GLY A 21 4.003 4.354 -6.534 1.00 22.53 H new ATOM 0 HA2 GLY A 21 2.361 2.119 -6.929 1.00 64.22 H new ATOM 0 HA3 GLY A 21 3.747 2.589 -7.894 1.00 64.22 H new ATOM 281 N LEU A 22 5.368 1.438 -5.787 1.00 74.32 N ATOM 282 CA LEU A 22 6.208 0.375 -5.243 1.00 1.34 C ATOM 283 C LEU A 22 5.508 -0.334 -4.088 1.00 52.11 C ATOM 284 O LEU A 22 5.363 -1.556 -4.093 1.00 15.33 O ATOM 285 CB LEU A 22 7.546 0.948 -4.769 1.00 31.52 C ATOM 286 CG LEU A 22 8.746 0.004 -4.852 1.00 13.11 C ATOM 287 CD1 LEU A 22 8.455 -1.295 -4.116 1.00 14.41 C ATOM 288 CD2 LEU A 22 9.107 -0.272 -6.304 1.00 52.43 C ATOM 0 H LEU A 22 5.761 2.375 -5.696 1.00 74.32 H new ATOM 0 HA LEU A 22 6.391 -0.352 -6.034 1.00 1.34 H new ATOM 0 HB2 LEU A 22 7.767 1.838 -5.359 1.00 31.52 H new ATOM 0 HB3 LEU A 22 7.434 1.271 -3.734 1.00 31.52 H new ATOM 0 HG LEU A 22 9.598 0.486 -4.372 1.00 13.11 H new ATOM 0 HD11 LEU A 22 9.320 -1.954 -4.186 1.00 14.41 H new ATOM 0 HD12 LEU A 22 8.246 -1.080 -3.068 1.00 14.41 H new ATOM 0 HD13 LEU A 22 7.590 -1.782 -4.566 1.00 14.41 H new ATOM 0 HD21 LEU A 22 9.963 -0.946 -6.344 1.00 52.43 H new ATOM 0 HD22 LEU A 22 8.258 -0.733 -6.809 1.00 52.43 H new ATOM 0 HD23 LEU A 22 9.359 0.665 -6.801 1.00 52.43 H new ATOM 299 N MET A 23 5.075 0.441 -3.100 1.00 62.12 N ATOM 300 CA MET A 23 4.386 -0.113 -1.940 1.00 42.55 C ATOM 301 C MET A 23 3.033 -0.693 -2.336 1.00 74.41 C ATOM 302 O MET A 23 2.735 -1.854 -2.049 1.00 44.51 O ATOM 303 CB MET A 23 4.199 0.963 -0.869 1.00 64.21 C ATOM 304 CG MET A 23 5.422 1.167 0.010 1.00 53.21 C ATOM 305 SD MET A 23 5.607 -0.125 1.254 1.00 55.11 S ATOM 306 CE MET A 23 7.391 -0.230 1.371 1.00 64.22 C ATOM 0 H MET A 23 5.189 1.454 -3.079 1.00 62.12 H new ATOM 0 HA MET A 23 5.000 -0.917 -1.534 1.00 42.55 H new ATOM 0 HB2 MET A 23 3.949 1.907 -1.354 1.00 64.21 H new ATOM 0 HB3 MET A 23 3.351 0.694 -0.240 1.00 64.21 H new ATOM 0 HG2 MET A 23 6.314 1.194 -0.616 1.00 53.21 H new ATOM 0 HG3 MET A 23 5.351 2.135 0.505 1.00 53.21 H new ATOM 0 HE1 MET A 23 7.663 -0.990 2.104 1.00 64.22 H new ATOM 0 HE2 MET A 23 7.804 -0.499 0.399 1.00 64.22 H new ATOM 0 HE3 MET A 23 7.793 0.734 1.682 1.00 64.22 H new ATOM 314 N VAL A 24 2.216 0.120 -2.998 1.00 63.14 N ATOM 315 CA VAL A 24 0.894 -0.314 -3.435 1.00 23.11 C ATOM 316 C VAL A 24 0.985 -1.556 -4.312 1.00 14.44 C ATOM 317 O VAL A 24 0.095 -2.405 -4.301 1.00 40.03 O ATOM 318 CB VAL A 24 0.167 0.799 -4.212 1.00 13.41 C ATOM 319 CG1 VAL A 24 -1.193 0.316 -4.691 1.00 12.04 C ATOM 320 CG2 VAL A 24 0.027 2.046 -3.352 1.00 22.01 C ATOM 0 H VAL A 24 2.446 1.083 -3.244 1.00 63.14 H new ATOM 0 HA VAL A 24 0.325 -0.550 -2.536 1.00 23.11 H new ATOM 0 HB VAL A 24 0.763 1.055 -5.088 1.00 13.41 H new ATOM 0 HG11 VAL A 24 -1.691 1.116 -5.238 1.00 12.04 H new ATOM 0 HG12 VAL A 24 -1.063 -0.545 -5.346 1.00 12.04 H new ATOM 0 HG13 VAL A 24 -1.801 0.030 -3.832 1.00 12.04 H new ATOM 0 HG21 VAL A 24 -0.489 2.822 -3.917 1.00 22.01 H new ATOM 0 HG22 VAL A 24 -0.546 1.808 -2.456 1.00 22.01 H new ATOM 0 HG23 VAL A 24 1.016 2.403 -3.065 1.00 22.01 H new ATOM 330 N GLY A 25 2.070 -1.657 -5.076 1.00 12.44 N ATOM 331 CA GLY A 25 2.259 -2.799 -5.950 1.00 21.54 C ATOM 332 C GLY A 25 2.595 -4.064 -5.186 1.00 14.14 C ATOM 333 O GLY A 25 2.028 -5.125 -5.447 1.00 10.21 O ATOM 0 H GLY A 25 2.821 -0.967 -5.104 1.00 12.44 H new ATOM 0 HA2 GLY A 25 1.352 -2.960 -6.533 1.00 21.54 H new ATOM 0 HA3 GLY A 25 3.059 -2.582 -6.658 1.00 21.54 H new ATOM 337 N GLY A 26 3.524 -3.954 -4.241 1.00 22.53 N ATOM 338 CA GLY A 26 3.921 -5.106 -3.453 1.00 25.14 C ATOM 339 C GLY A 26 2.782 -5.660 -2.621 1.00 31.43 C ATOM 340 O GLY A 26 2.614 -6.874 -2.514 1.00 52.14 O ATOM 0 H GLY A 26 4.009 -3.087 -4.007 1.00 22.53 H new ATOM 0 HA2 GLY A 26 4.294 -5.885 -4.117 1.00 25.14 H new ATOM 0 HA3 GLY A 26 4.744 -4.826 -2.796 1.00 25.14 H new ATOM 344 N VAL A 27 1.995 -4.766 -2.029 1.00 61.33 N ATOM 345 CA VAL A 27 0.865 -5.173 -1.201 1.00 62.31 C ATOM 346 C VAL A 27 -0.245 -5.783 -2.048 1.00 21.30 C ATOM 347 O VAL A 27 -0.693 -6.902 -1.793 1.00 64.12 O ATOM 348 CB VAL A 27 0.295 -3.982 -0.407 1.00 32.43 C ATOM 349 CG1 VAL A 27 -0.731 -4.461 0.609 1.00 23.32 C ATOM 350 CG2 VAL A 27 1.415 -3.212 0.276 1.00 65.33 C ATOM 0 H VAL A 27 2.119 -3.757 -2.107 1.00 61.33 H new ATOM 0 HA VAL A 27 1.237 -5.922 -0.502 1.00 62.31 H new ATOM 0 HB VAL A 27 -0.205 -3.309 -1.103 1.00 32.43 H new ATOM 0 HG11 VAL A 27 -1.123 -3.607 1.161 1.00 23.32 H new ATOM 0 HG12 VAL A 27 -1.548 -4.965 0.092 1.00 23.32 H new ATOM 0 HG13 VAL A 27 -0.258 -5.156 1.304 1.00 23.32 H new ATOM 0 HG21 VAL A 27 0.994 -2.374 0.832 1.00 65.33 H new ATOM 0 HG22 VAL A 27 1.945 -3.873 0.962 1.00 65.33 H new ATOM 0 HG23 VAL A 27 2.109 -2.836 -0.476 1.00 65.33 H new ATOM 360 N VAL A 28 -0.688 -5.041 -3.059 1.00 55.14 N ATOM 361 CA VAL A 28 -1.745 -5.510 -3.946 1.00 33.31 C ATOM 362 C VAL A 28 -1.377 -6.845 -4.583 1.00 11.13 C ATOM 363 O VAL A 28 -2.149 -7.803 -4.532 1.00 44.13 O ATOM 364 CB VAL A 28 -2.038 -4.486 -5.059 1.00 21.41 C ATOM 365 CG1 VAL A 28 -2.955 -5.090 -6.112 1.00 30.34 C ATOM 366 CG2 VAL A 28 -2.647 -3.222 -4.472 1.00 30.11 C ATOM 0 H VAL A 28 -0.331 -4.112 -3.283 1.00 55.14 H new ATOM 0 HA VAL A 28 -2.638 -5.637 -3.334 1.00 33.31 H new ATOM 0 HB VAL A 28 -1.097 -4.219 -5.541 1.00 21.41 H new ATOM 0 HG11 VAL A 28 -3.151 -4.352 -6.890 1.00 30.34 H new ATOM 0 HG12 VAL A 28 -2.476 -5.964 -6.553 1.00 30.34 H new ATOM 0 HG13 VAL A 28 -3.896 -5.387 -5.648 1.00 30.34 H new ATOM 0 HG21 VAL A 28 -2.848 -2.509 -5.272 1.00 30.11 H new ATOM 0 HG22 VAL A 28 -3.579 -3.469 -3.964 1.00 30.11 H new ATOM 0 HG23 VAL A 28 -1.951 -2.780 -3.759 1.00 30.11 H new ATOM 376 N ILE A 29 -0.193 -6.901 -5.184 1.00 40.21 N ATOM 377 CA ILE A 29 0.279 -8.121 -5.829 1.00 1.54 C ATOM 378 C ILE A 29 0.356 -9.275 -4.836 1.00 12.44 C ATOM 379 O ILE A 29 -0.242 -10.329 -5.048 1.00 51.44 O ATOM 380 CB ILE A 29 1.664 -7.917 -6.472 1.00 42.44 C ATOM 381 CG1 ILE A 29 1.564 -6.954 -7.657 1.00 54.35 C ATOM 382 CG2 ILE A 29 2.244 -9.252 -6.914 1.00 51.01 C ATOM 383 CD1 ILE A 29 0.751 -7.499 -8.810 1.00 11.23 C ATOM 0 H ILE A 29 0.457 -6.117 -5.238 1.00 40.21 H new ATOM 0 HA ILE A 29 -0.443 -8.365 -6.609 1.00 1.54 H new ATOM 0 HB ILE A 29 2.332 -7.481 -5.730 1.00 42.44 H new ATOM 0 HG12 ILE A 29 1.118 -6.019 -7.318 1.00 54.35 H new ATOM 0 HG13 ILE A 29 2.568 -6.719 -8.010 1.00 54.35 H new ATOM 0 HG21 ILE A 29 3.223 -9.092 -7.366 1.00 51.01 H new ATOM 0 HG22 ILE A 29 2.347 -9.908 -6.050 1.00 51.01 H new ATOM 0 HG23 ILE A 29 1.579 -9.714 -7.643 1.00 51.01 H new ATOM 0 HD11 ILE A 29 0.722 -6.764 -9.614 1.00 11.23 H new ATOM 0 HD12 ILE A 29 1.208 -8.419 -9.175 1.00 11.23 H new ATOM 0 HD13 ILE A 29 -0.264 -7.708 -8.473 1.00 11.23 H new ATOM 394 N ALA A 30 1.094 -9.066 -3.752 1.00 64.33 N ATOM 395 CA ALA A 30 1.246 -10.088 -2.722 1.00 11.51 C ATOM 396 C ALA A 30 -0.112 -10.573 -2.226 1.00 22.12 C ATOM 397 O ALA A 30 -0.372 -11.775 -2.174 1.00 22.35 O ATOM 398 CB ALA A 30 2.073 -9.550 -1.564 1.00 72.45 C ATOM 0 H ALA A 30 1.596 -8.199 -3.563 1.00 64.33 H new ATOM 0 HA ALA A 30 1.767 -10.938 -3.162 1.00 11.51 H new ATOM 0 HB1 ALA A 30 2.179 -10.323 -0.803 1.00 72.45 H new ATOM 0 HB2 ALA A 30 3.059 -9.259 -1.925 1.00 72.45 H new ATOM 0 HB3 ALA A 30 1.574 -8.682 -1.133 1.00 72.45 H new ATOM 404 N THR A 31 -0.974 -9.629 -1.860 1.00 64.33 N ATOM 405 CA THR A 31 -2.305 -9.961 -1.365 1.00 12.11 C ATOM 406 C THR A 31 -3.038 -10.882 -2.334 1.00 70.13 C ATOM 407 O THR A 31 -3.527 -11.943 -1.947 1.00 50.42 O ATOM 408 CB THR A 31 -3.152 -8.694 -1.139 1.00 52.34 C ATOM 409 OG1 THR A 31 -2.508 -7.838 -0.187 1.00 32.41 O ATOM 410 CG2 THR A 31 -4.543 -9.055 -0.644 1.00 30.44 C ATOM 0 H THR A 31 -0.775 -8.629 -1.897 1.00 64.33 H new ATOM 0 HA THR A 31 -2.170 -10.474 -0.413 1.00 12.11 H new ATOM 0 HB THR A 31 -3.247 -8.172 -2.091 1.00 52.34 H new ATOM 0 HG1 THR A 31 -1.663 -7.511 -0.560 1.00 32.41 H new ATOM 0 HG21 THR A 31 -5.123 -8.145 -0.492 1.00 30.44 H new ATOM 0 HG22 THR A 31 -5.041 -9.683 -1.383 1.00 30.44 H new ATOM 0 HG23 THR A 31 -4.465 -9.597 0.298 1.00 30.44 H new ATOM 418 N VAL A 32 -3.110 -10.469 -3.595 1.00 34.10 N ATOM 419 CA VAL A 32 -3.782 -11.259 -4.621 1.00 61.02 C ATOM 420 C VAL A 32 -3.217 -12.674 -4.683 1.00 53.23 C ATOM 421 O VAL A 32 -3.964 -13.653 -4.662 1.00 54.23 O ATOM 422 CB VAL A 32 -3.652 -10.605 -6.009 1.00 43.21 C ATOM 423 CG1 VAL A 32 -4.343 -11.452 -7.066 1.00 41.14 C ATOM 424 CG2 VAL A 32 -4.221 -9.194 -5.988 1.00 44.13 C ATOM 0 H VAL A 32 -2.712 -9.592 -3.931 1.00 34.10 H new ATOM 0 HA VAL A 32 -4.836 -11.303 -4.346 1.00 61.02 H new ATOM 0 HB VAL A 32 -2.594 -10.542 -6.264 1.00 43.21 H new ATOM 0 HG11 VAL A 32 -4.240 -10.974 -8.040 1.00 41.14 H new ATOM 0 HG12 VAL A 32 -3.885 -12.440 -7.097 1.00 41.14 H new ATOM 0 HG13 VAL A 32 -5.400 -11.550 -6.820 1.00 41.14 H new ATOM 0 HG21 VAL A 32 -4.121 -8.747 -6.977 1.00 44.13 H new ATOM 0 HG22 VAL A 32 -5.275 -9.231 -5.711 1.00 44.13 H new ATOM 0 HG23 VAL A 32 -3.676 -8.593 -5.261 1.00 44.13 H new ATOM 434 N ILE A 33 -1.894 -12.773 -4.759 1.00 72.24 N ATOM 435 CA ILE A 33 -1.228 -14.069 -4.823 1.00 1.31 C ATOM 436 C ILE A 33 -1.581 -14.929 -3.614 1.00 22.23 C ATOM 437 O ILE A 33 -1.741 -16.144 -3.728 1.00 32.33 O ATOM 438 CB ILE A 33 0.302 -13.913 -4.898 1.00 2.34 C ATOM 439 CG1 ILE A 33 0.693 -13.089 -6.126 1.00 3.12 C ATOM 440 CG2 ILE A 33 0.973 -15.278 -4.934 1.00 21.12 C ATOM 441 CD1 ILE A 33 2.078 -12.490 -6.036 1.00 1.52 C ATOM 0 H ILE A 33 -1.262 -11.972 -4.778 1.00 72.24 H new ATOM 0 HA ILE A 33 -1.580 -14.560 -5.730 1.00 1.31 H new ATOM 0 HB ILE A 33 0.642 -13.386 -4.007 1.00 2.34 H new ATOM 0 HG12 ILE A 33 0.637 -13.722 -7.011 1.00 3.12 H new ATOM 0 HG13 ILE A 33 -0.033 -12.287 -6.261 1.00 3.12 H new ATOM 0 HG21 ILE A 33 2.054 -15.151 -4.987 1.00 21.12 H new ATOM 0 HG22 ILE A 33 0.717 -15.833 -4.032 1.00 21.12 H new ATOM 0 HG23 ILE A 33 0.629 -15.829 -5.809 1.00 21.12 H new ATOM 0 HD11 ILE A 33 2.287 -11.920 -6.941 1.00 1.52 H new ATOM 0 HD12 ILE A 33 2.133 -11.830 -5.170 1.00 1.52 H new ATOM 0 HD13 ILE A 33 2.813 -13.288 -5.932 1.00 1.52 H new ATOM 452 N VAL A 34 -1.704 -14.289 -2.456 1.00 44.25 N ATOM 453 CA VAL A 34 -2.041 -14.994 -1.224 1.00 24.21 C ATOM 454 C VAL A 34 -3.462 -15.544 -1.278 1.00 0.11 C ATOM 455 O VAL A 34 -3.700 -16.710 -0.961 1.00 65.14 O ATOM 456 CB VAL A 34 -1.904 -14.076 0.005 1.00 11.32 C ATOM 457 CG1 VAL A 34 -2.307 -14.814 1.271 1.00 53.22 C ATOM 458 CG2 VAL A 34 -0.483 -13.545 0.116 1.00 43.23 C ATOM 0 H VAL A 34 -1.575 -13.283 -2.345 1.00 44.25 H new ATOM 0 HA VAL A 34 -1.337 -15.821 -1.130 1.00 24.21 H new ATOM 0 HB VAL A 34 -2.576 -13.227 -0.120 1.00 11.32 H new ATOM 0 HG11 VAL A 34 -2.203 -14.149 2.128 1.00 53.22 H new ATOM 0 HG12 VAL A 34 -3.344 -15.140 1.188 1.00 53.22 H new ATOM 0 HG13 VAL A 34 -1.663 -15.683 1.406 1.00 53.22 H new ATOM 0 HG21 VAL A 34 -0.404 -12.898 0.990 1.00 43.23 H new ATOM 0 HG22 VAL A 34 0.210 -14.380 0.218 1.00 43.23 H new ATOM 0 HG23 VAL A 34 -0.236 -12.976 -0.780 1.00 43.23 H new ATOM 468 N ILE A 35 -4.403 -14.698 -1.682 1.00 32.35 N ATOM 469 CA ILE A 35 -5.801 -15.100 -1.780 1.00 2.41 C ATOM 470 C ILE A 35 -5.975 -16.252 -2.764 1.00 1.42 C ATOM 471 O ILE A 35 -6.742 -17.183 -2.518 1.00 52.51 O ATOM 472 CB ILE A 35 -6.695 -13.926 -2.219 1.00 4.11 C ATOM 473 CG1 ILE A 35 -6.594 -12.776 -1.213 1.00 33.30 C ATOM 474 CG2 ILE A 35 -8.138 -14.384 -2.364 1.00 65.22 C ATOM 475 CD1 ILE A 35 -7.144 -11.467 -1.736 1.00 62.21 C ATOM 0 H ILE A 35 -4.223 -13.730 -1.947 1.00 32.35 H new ATOM 0 HA ILE A 35 -6.105 -15.426 -0.785 1.00 2.41 H new ATOM 0 HB ILE A 35 -6.349 -13.568 -3.189 1.00 4.11 H new ATOM 0 HG12 ILE A 35 -7.131 -13.050 -0.305 1.00 33.30 H new ATOM 0 HG13 ILE A 35 -5.549 -12.637 -0.936 1.00 33.30 H new ATOM 0 HG21 ILE A 35 -8.757 -13.543 -2.675 1.00 65.22 H new ATOM 0 HG22 ILE A 35 -8.196 -15.173 -3.113 1.00 65.22 H new ATOM 0 HG23 ILE A 35 -8.497 -14.765 -1.408 1.00 65.22 H new ATOM 0 HD11 ILE A 35 -7.040 -10.697 -0.971 1.00 62.21 H new ATOM 0 HD12 ILE A 35 -6.591 -11.170 -2.627 1.00 62.21 H new ATOM 0 HD13 ILE A 35 -8.198 -11.589 -1.987 1.00 62.21 H new ATOM 486 N THR A 36 -5.255 -16.182 -3.880 1.00 71.24 N ATOM 487 CA THR A 36 -5.329 -17.220 -4.902 1.00 2.44 C ATOM 488 C THR A 36 -4.773 -18.541 -4.384 1.00 22.55 C ATOM 489 O THR A 36 -5.427 -19.581 -4.482 1.00 75.32 O ATOM 490 CB THR A 36 -4.557 -16.813 -6.171 1.00 2.32 C ATOM 491 OG1 THR A 36 -3.225 -16.415 -5.828 1.00 74.01 O ATOM 492 CG2 THR A 36 -5.261 -15.674 -6.892 1.00 25.31 C ATOM 0 H THR A 36 -4.615 -15.419 -4.099 1.00 71.24 H new ATOM 0 HA THR A 36 -6.383 -17.345 -5.151 1.00 2.44 H new ATOM 0 HB THR A 36 -4.519 -17.675 -6.837 1.00 2.32 H new ATOM 0 HG1 THR A 36 -3.139 -16.365 -4.853 1.00 74.01 H new ATOM 0 HG21 THR A 36 -4.697 -15.405 -7.785 1.00 25.31 H new ATOM 0 HG22 THR A 36 -6.264 -15.990 -7.178 1.00 25.31 H new ATOM 0 HG23 THR A 36 -5.327 -14.810 -6.230 1.00 25.31 H new ATOM 500 N LEU A 37 -3.566 -18.496 -3.834 1.00 45.53 N ATOM 501 CA LEU A 37 -2.922 -19.691 -3.299 1.00 15.05 C ATOM 502 C LEU A 37 -3.755 -20.303 -2.178 1.00 32.33 C ATOM 503 O LEU A 37 -3.960 -21.516 -2.134 1.00 51.11 O ATOM 504 CB LEU A 37 -1.523 -19.353 -2.784 1.00 51.13 C ATOM 505 CG LEU A 37 -0.691 -20.532 -2.277 1.00 61.14 C ATOM 506 CD1 LEU A 37 -0.688 -21.661 -3.296 1.00 2.52 C ATOM 507 CD2 LEU A 37 0.730 -20.087 -1.965 1.00 65.34 C ATOM 0 H LEU A 37 -3.012 -17.644 -3.746 1.00 45.53 H new ATOM 0 HA LEU A 37 -2.839 -20.421 -4.105 1.00 15.05 H new ATOM 0 HB2 LEU A 37 -0.971 -18.863 -3.586 1.00 51.13 H new ATOM 0 HB3 LEU A 37 -1.621 -18.629 -1.975 1.00 51.13 H new ATOM 0 HG LEU A 37 -1.144 -20.903 -1.357 1.00 61.14 H new ATOM 0 HD11 LEU A 37 -0.091 -22.491 -2.918 1.00 2.52 H new ATOM 0 HD12 LEU A 37 -1.710 -21.998 -3.468 1.00 2.52 H new ATOM 0 HD13 LEU A 37 -0.261 -21.304 -4.233 1.00 2.52 H new ATOM 0 HD21 LEU A 37 1.307 -20.939 -1.606 1.00 65.34 H new ATOM 0 HD22 LEU A 37 1.193 -19.690 -2.868 1.00 65.34 H new ATOM 0 HD23 LEU A 37 0.709 -19.313 -1.198 1.00 65.34 H new ATOM 518 N VAL A 38 -4.237 -19.454 -1.275 1.00 54.04 N ATOM 519 CA VAL A 38 -5.052 -19.912 -0.156 1.00 44.43 C ATOM 520 C VAL A 38 -6.386 -20.470 -0.638 1.00 13.44 C ATOM 521 O VAL A 38 -6.753 -21.597 -0.310 1.00 53.14 O ATOM 522 CB VAL A 38 -5.317 -18.772 0.847 1.00 13.22 C ATOM 523 CG1 VAL A 38 -6.269 -19.233 1.940 1.00 33.51 C ATOM 524 CG2 VAL A 38 -4.010 -18.272 1.443 1.00 73.24 C ATOM 0 H VAL A 38 -4.077 -18.447 -1.297 1.00 54.04 H new ATOM 0 HA VAL A 38 -4.491 -20.703 0.342 1.00 44.43 H new ATOM 0 HB VAL A 38 -5.787 -17.945 0.314 1.00 13.22 H new ATOM 0 HG11 VAL A 38 -6.444 -18.415 2.639 1.00 33.51 H new ATOM 0 HG12 VAL A 38 -7.215 -19.538 1.493 1.00 33.51 H new ATOM 0 HG13 VAL A 38 -5.830 -20.077 2.472 1.00 33.51 H new ATOM 0 HG21 VAL A 38 -4.216 -17.467 2.149 1.00 73.24 H new ATOM 0 HG22 VAL A 38 -3.510 -19.090 1.961 1.00 73.24 H new ATOM 0 HG23 VAL A 38 -3.366 -17.900 0.646 1.00 73.24 H new ATOM 534 N MET A 39 -7.106 -19.673 -1.420 1.00 30.00 N ATOM 535 CA MET A 39 -8.400 -20.090 -1.950 1.00 41.20 C ATOM 536 C MET A 39 -8.255 -21.333 -2.821 1.00 33.14 C ATOM 537 O MET A 39 -9.178 -22.142 -2.924 1.00 35.13 O ATOM 538 CB MET A 39 -9.032 -18.956 -2.759 1.00 64.00 C ATOM 539 CG MET A 39 -8.484 -18.838 -4.172 1.00 63.33 C ATOM 540 SD MET A 39 -9.255 -17.503 -5.107 1.00 42.14 S ATOM 541 CE MET A 39 -9.591 -18.328 -6.661 1.00 23.34 C ATOM 0 H MET A 39 -6.817 -18.736 -1.701 1.00 30.00 H new ATOM 0 HA MET A 39 -9.049 -20.332 -1.109 1.00 41.20 H new ATOM 0 HB2 MET A 39 -10.110 -19.113 -2.808 1.00 64.00 H new ATOM 0 HB3 MET A 39 -8.870 -18.014 -2.236 1.00 64.00 H new ATOM 0 HG2 MET A 39 -7.408 -18.671 -4.127 1.00 63.33 H new ATOM 0 HG3 MET A 39 -8.638 -19.781 -4.697 1.00 63.33 H new ATOM 0 HE1 MET A 39 -10.070 -17.630 -7.348 1.00 23.34 H new ATOM 0 HE2 MET A 39 -8.656 -18.681 -7.095 1.00 23.34 H new ATOM 0 HE3 MET A 39 -10.253 -19.177 -6.487 1.00 23.34 H new ATOM 549 N LEU A 40 -7.093 -21.478 -3.449 1.00 71.12 N ATOM 550 CA LEU A 40 -6.829 -22.624 -4.313 1.00 51.50 C ATOM 551 C LEU A 40 -6.524 -23.869 -3.488 1.00 71.44 C ATOM 552 O LEU A 40 -7.111 -24.931 -3.704 1.00 23.15 O ATOM 553 CB LEU A 40 -5.658 -22.321 -5.249 1.00 15.12 C ATOM 554 CG LEU A 40 -4.982 -23.532 -5.893 1.00 30.52 C ATOM 555 CD1 LEU A 40 -4.465 -23.181 -7.280 1.00 5.12 C ATOM 556 CD2 LEU A 40 -3.851 -24.042 -5.014 1.00 40.41 C ATOM 0 H LEU A 40 -6.319 -20.817 -3.376 1.00 71.12 H new ATOM 0 HA LEU A 40 -7.723 -22.814 -4.907 1.00 51.50 H new ATOM 0 HB2 LEU A 40 -6.014 -21.664 -6.043 1.00 15.12 H new ATOM 0 HB3 LEU A 40 -4.906 -21.765 -4.689 1.00 15.12 H new ATOM 0 HG LEU A 40 -5.723 -24.325 -5.994 1.00 30.52 H new ATOM 0 HD11 LEU A 40 -3.987 -24.055 -7.722 1.00 5.12 H new ATOM 0 HD12 LEU A 40 -5.297 -22.865 -7.909 1.00 5.12 H new ATOM 0 HD13 LEU A 40 -3.740 -22.371 -7.204 1.00 5.12 H new ATOM 0 HD21 LEU A 40 -3.382 -24.904 -5.488 1.00 40.41 H new ATOM 0 HD22 LEU A 40 -3.110 -23.254 -4.880 1.00 40.41 H new ATOM 0 HD23 LEU A 40 -4.249 -24.335 -4.042 1.00 40.41 H new ATOM 567 N LYS A 41 -5.605 -23.734 -2.538 1.00 62.21 N ATOM 568 CA LYS A 41 -5.225 -24.847 -1.676 1.00 55.03 C ATOM 569 C LYS A 41 -4.628 -25.989 -2.493 1.00 71.13 C ATOM 570 O LYS A 41 -5.353 -26.812 -3.052 1.00 3.12 O ATOM 571 CB LYS A 41 -6.438 -25.350 -0.891 1.00 3.33 C ATOM 572 CG LYS A 41 -6.507 -24.815 0.530 1.00 32.10 C ATOM 573 CD LYS A 41 -7.710 -25.366 1.276 1.00 33.25 C ATOM 574 CE LYS A 41 -7.372 -25.682 2.724 1.00 4.42 C ATOM 575 NZ LYS A 41 -6.770 -27.035 2.871 1.00 75.03 N ATOM 0 H LYS A 41 -5.109 -22.864 -2.345 1.00 62.21 H new ATOM 0 HA LYS A 41 -4.470 -24.489 -0.976 1.00 55.03 H new ATOM 0 HB2 LYS A 41 -7.347 -25.066 -1.422 1.00 3.33 H new ATOM 0 HB3 LYS A 41 -6.414 -26.439 -0.860 1.00 3.33 H new ATOM 0 HG2 LYS A 41 -5.594 -25.080 1.064 1.00 32.10 H new ATOM 0 HG3 LYS A 41 -6.559 -23.726 0.508 1.00 32.10 H new ATOM 0 HD2 LYS A 41 -8.524 -24.642 1.241 1.00 33.25 H new ATOM 0 HD3 LYS A 41 -8.065 -26.269 0.779 1.00 33.25 H new ATOM 0 HE2 LYS A 41 -6.679 -24.933 3.107 1.00 4.42 H new ATOM 0 HE3 LYS A 41 -8.276 -25.619 3.330 1.00 4.42 H new ATOM 0 HZ1 LYS A 41 -6.554 -27.212 3.873 1.00 75.03 H new ATOM 0 HZ2 LYS A 41 -7.441 -27.752 2.529 1.00 75.03 H new ATOM 0 HZ3 LYS A 41 -5.894 -27.087 2.314 1.00 75.03 H new ATOM 585 N LYS A 42 -3.301 -26.033 -2.558 1.00 43.22 N ATOM 586 CA LYS A 42 -2.606 -27.075 -3.304 1.00 4.12 C ATOM 587 C LYS A 42 -2.218 -28.233 -2.390 1.00 43.13 C ATOM 588 O LYS A 42 -2.764 -29.331 -2.496 1.00 51.01 O ATOM 589 CB LYS A 42 -1.356 -26.502 -3.976 1.00 4.13 C ATOM 590 CG LYS A 42 -0.576 -27.525 -4.783 1.00 35.14 C ATOM 591 CD LYS A 42 0.704 -26.932 -5.348 1.00 52.55 C ATOM 592 CE LYS A 42 1.266 -27.787 -6.473 1.00 21.23 C ATOM 593 NZ LYS A 42 0.363 -27.807 -7.658 1.00 73.24 N ATOM 0 H LYS A 42 -2.686 -25.359 -2.103 1.00 43.22 H new ATOM 0 HA LYS A 42 -3.284 -27.451 -4.070 1.00 4.12 H new ATOM 0 HB2 LYS A 42 -1.650 -25.682 -4.631 1.00 4.13 H new ATOM 0 HB3 LYS A 42 -0.703 -26.081 -3.211 1.00 4.13 H new ATOM 0 HG2 LYS A 42 -0.334 -28.380 -4.152 1.00 35.14 H new ATOM 0 HG3 LYS A 42 -1.197 -27.896 -5.598 1.00 35.14 H new ATOM 0 HD2 LYS A 42 0.508 -25.926 -5.718 1.00 52.55 H new ATOM 0 HD3 LYS A 42 1.445 -26.841 -4.554 1.00 52.55 H new ATOM 0 HE2 LYS A 42 2.243 -27.404 -6.767 1.00 21.23 H new ATOM 0 HE3 LYS A 42 1.418 -28.805 -6.115 1.00 21.23 H new ATOM 0 HZ1 LYS A 42 0.911 -28.047 -8.508 1.00 73.24 H new ATOM 0 HZ2 LYS A 42 -0.382 -28.518 -7.515 1.00 73.24 H new ATOM 0 HZ3 LYS A 42 -0.071 -26.870 -7.779 1.00 73.24 H new ATOM 603 N LYS A 43 -1.273 -27.980 -1.491 1.00 62.14 N ATOM 604 CA LYS A 43 -0.814 -28.999 -0.555 1.00 50.12 C ATOM 605 C LYS A 43 -1.773 -29.127 0.625 1.00 2.52 C ATOM 606 O LYS A 43 -2.747 -29.876 0.567 1.00 30.43 O ATOM 607 CB LYS A 43 0.591 -28.662 -0.050 1.00 52.13 C ATOM 608 CG LYS A 43 0.646 -27.405 0.799 1.00 43.15 C ATOM 609 CD LYS A 43 2.068 -26.885 0.936 1.00 34.33 C ATOM 610 CE LYS A 43 2.884 -27.740 1.893 1.00 12.42 C ATOM 611 NZ LYS A 43 4.149 -27.066 2.297 1.00 61.41 N ATOM 0 H LYS A 43 -0.810 -27.077 -1.391 1.00 62.14 H new ATOM 0 HA LYS A 43 -0.785 -29.953 -1.082 1.00 50.12 H new ATOM 0 HB2 LYS A 43 0.969 -29.501 0.533 1.00 52.13 H new ATOM 0 HB3 LYS A 43 1.256 -28.542 -0.905 1.00 52.13 H new ATOM 0 HG2 LYS A 43 0.018 -26.635 0.351 1.00 43.15 H new ATOM 0 HG3 LYS A 43 0.238 -27.615 1.788 1.00 43.15 H new ATOM 0 HD2 LYS A 43 2.548 -26.873 -0.043 1.00 34.33 H new ATOM 0 HD3 LYS A 43 2.047 -25.856 1.294 1.00 34.33 H new ATOM 0 HE2 LYS A 43 2.290 -27.960 2.780 1.00 12.42 H new ATOM 0 HE3 LYS A 43 3.116 -28.694 1.420 1.00 12.42 H new ATOM 0 HZ1 LYS A 43 4.677 -27.681 2.949 1.00 61.41 H new ATOM 0 HZ2 LYS A 43 4.727 -26.879 1.453 1.00 61.41 H new ATOM 0 HZ3 LYS A 43 3.927 -26.167 2.771 1.00 61.41 H new TER 621 LYS A 43