USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=7 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= -0.245 USER MOD Single : A 3 GLN : amide:sc= -0.188 K(o=-0.19,f=-0.98) 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= -1.57 K(o=-1.6,f=-3.3!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 68:sc= 1.32 USER MOD Single : A 36 THR OG1 : rot -2:sc= -0.581 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -131:sc= -0.39 (180deg=-2.06!) USER MOD Single : A 42 LYS NZ :NH3+ 137:sc= -0.595 (180deg=-0.778) USER MOD Single : A 43 LYS NZ :NH3+ -161:sc= -0.0429 (180deg=-0.352) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.368 30.804 -3.720 1.00 13.00 N ATOM 2 CA GLY A 1 -0.269 30.036 -4.273 1.00 45.03 C ATOM 3 C GLY A 1 -0.554 29.545 -5.678 1.00 74.41 C ATOM 4 O GLY A 1 -0.879 28.375 -5.880 1.00 60.44 O ATOM 0 H1 GLY A 1 -1.124 31.117 -2.759 1.00 13.00 H new ATOM 0 H2 GLY A 1 -1.547 31.635 -4.319 1.00 13.00 H new ATOM 0 H3 GLY A 1 -2.222 30.212 -3.685 1.00 13.00 H new ATOM 0 HA2 GLY A 1 0.631 30.650 -4.282 1.00 45.03 H new ATOM 0 HA3 GLY A 1 -0.066 29.182 -3.627 1.00 45.03 H new ATOM 8 N SER A 2 -0.435 30.441 -6.653 1.00 65.33 N ATOM 9 CA SER A 2 -0.687 30.093 -8.046 1.00 41.35 C ATOM 10 C SER A 2 0.567 29.519 -8.699 1.00 2.31 C ATOM 11 O SER A 2 1.658 29.584 -8.133 1.00 42.32 O ATOM 12 CB SER A 2 -1.163 31.323 -8.822 1.00 61.23 C ATOM 13 OG SER A 2 -1.463 30.992 -10.167 1.00 0.21 O ATOM 0 H SER A 2 -0.166 31.413 -6.503 1.00 65.33 H new ATOM 0 HA SER A 2 -1.467 29.332 -8.069 1.00 41.35 H new ATOM 0 HB2 SER A 2 -2.047 31.741 -8.341 1.00 61.23 H new ATOM 0 HB3 SER A 2 -0.392 32.094 -8.797 1.00 61.23 H new ATOM 0 HG SER A 2 -1.767 31.794 -10.641 1.00 0.21 H new ATOM 18 N GLN A 3 0.401 28.959 -9.893 1.00 43.43 N ATOM 19 CA GLN A 3 1.519 28.374 -10.623 1.00 64.24 C ATOM 20 C GLN A 3 2.191 27.277 -9.803 1.00 35.23 C ATOM 21 O GLN A 3 3.391 27.035 -9.934 1.00 73.41 O ATOM 22 CB GLN A 3 2.542 29.454 -10.985 1.00 75.45 C ATOM 23 CG GLN A 3 1.962 30.583 -11.821 1.00 12.05 C ATOM 24 CD GLN A 3 1.484 30.118 -13.182 1.00 33.30 C ATOM 25 OE1 GLN A 3 0.447 29.463 -13.298 1.00 12.24 O ATOM 26 NE2 GLN A 3 2.239 30.452 -14.221 1.00 3.21 N ATOM 0 H GLN A 3 -0.496 28.898 -10.375 1.00 43.43 H new ATOM 0 HA GLN A 3 1.129 27.931 -11.539 1.00 64.24 H new ATOM 0 HB2 GLN A 3 2.960 29.869 -10.068 1.00 75.45 H new ATOM 0 HB3 GLN A 3 3.366 28.994 -11.531 1.00 75.45 H new ATOM 0 HG2 GLN A 3 1.129 31.037 -11.284 1.00 12.05 H new ATOM 0 HG3 GLN A 3 2.717 31.358 -11.951 1.00 12.05 H new ATOM 0 HE21 GLN A 3 3.090 30.996 -14.079 1.00 3.21 H new ATOM 0 HE22 GLN A 3 1.968 30.165 -15.162 1.00 3.21 H new ATOM 33 N LYS A 4 1.408 26.616 -8.956 1.00 42.32 N ATOM 34 CA LYS A 4 1.925 25.543 -8.114 1.00 43.42 C ATOM 35 C LYS A 4 1.651 24.180 -8.740 1.00 34.14 C ATOM 36 O LYS A 4 2.374 23.214 -8.493 1.00 22.14 O ATOM 37 CB LYS A 4 1.298 25.613 -6.721 1.00 75.43 C ATOM 38 CG LYS A 4 -0.221 25.575 -6.736 1.00 0.02 C ATOM 39 CD LYS A 4 -0.790 25.447 -5.332 1.00 53.44 C ATOM 40 CE LYS A 4 -0.828 23.996 -4.877 1.00 24.43 C ATOM 41 NZ LYS A 4 -1.092 23.881 -3.415 1.00 62.13 N ATOM 0 H LYS A 4 0.413 26.805 -8.835 1.00 42.32 H new ATOM 0 HA LYS A 4 3.004 25.672 -8.026 1.00 43.42 H new ATOM 0 HB2 LYS A 4 1.668 24.781 -6.123 1.00 75.43 H new ATOM 0 HB3 LYS A 4 1.626 26.529 -6.230 1.00 75.43 H new ATOM 0 HG2 LYS A 4 -0.604 26.482 -7.203 1.00 0.02 H new ATOM 0 HG3 LYS A 4 -0.559 24.736 -7.344 1.00 0.02 H new ATOM 0 HD2 LYS A 4 -0.185 26.031 -4.638 1.00 53.44 H new ATOM 0 HD3 LYS A 4 -1.797 25.864 -5.307 1.00 53.44 H new ATOM 0 HE2 LYS A 4 -1.602 23.462 -5.429 1.00 24.43 H new ATOM 0 HE3 LYS A 4 0.121 23.516 -5.114 1.00 24.43 H new ATOM 0 HZ1 LYS A 4 -1.110 22.877 -3.143 1.00 62.13 H new ATOM 0 HZ2 LYS A 4 -0.340 24.369 -2.887 1.00 62.13 H new ATOM 0 HZ3 LYS A 4 -2.010 24.317 -3.193 1.00 62.13 H new ATOM 51 N LEU A 5 0.602 24.107 -9.553 1.00 24.23 N ATOM 52 CA LEU A 5 0.233 22.861 -10.216 1.00 10.04 C ATOM 53 C LEU A 5 1.078 22.639 -11.465 1.00 61.31 C ATOM 54 O LEU A 5 1.644 21.563 -11.661 1.00 25.31 O ATOM 55 CB LEU A 5 -1.252 22.879 -10.586 1.00 41.42 C ATOM 56 CG LEU A 5 -1.956 21.521 -10.602 1.00 3.52 C ATOM 57 CD1 LEU A 5 -1.213 20.546 -11.503 1.00 13.23 C ATOM 58 CD2 LEU A 5 -2.072 20.964 -9.191 1.00 3.33 C ATOM 0 H LEU A 5 -0.008 24.896 -9.769 1.00 24.23 H new ATOM 0 HA LEU A 5 0.419 22.040 -9.524 1.00 10.04 H new ATOM 0 HB2 LEU A 5 -1.773 23.528 -9.882 1.00 41.42 H new ATOM 0 HB3 LEU A 5 -1.355 23.331 -11.573 1.00 41.42 H new ATOM 0 HG LEU A 5 -2.961 21.658 -11.000 1.00 3.52 H new ATOM 0 HD11 LEU A 5 -1.728 19.585 -11.502 1.00 13.23 H new ATOM 0 HD12 LEU A 5 -1.182 20.940 -12.519 1.00 13.23 H new ATOM 0 HD13 LEU A 5 -0.196 20.413 -11.134 1.00 13.23 H new ATOM 0 HD21 LEU A 5 -2.575 19.998 -9.222 1.00 3.33 H new ATOM 0 HD22 LEU A 5 -1.076 20.841 -8.765 1.00 3.33 H new ATOM 0 HD23 LEU A 5 -2.648 21.654 -8.574 1.00 3.33 H new ATOM 69 N VAL A 6 1.161 23.662 -12.308 1.00 13.34 N ATOM 70 CA VAL A 6 1.940 23.580 -13.538 1.00 22.32 C ATOM 71 C VAL A 6 3.397 23.240 -13.243 1.00 44.41 C ATOM 72 O VAL A 6 3.961 22.317 -13.830 1.00 51.22 O ATOM 73 CB VAL A 6 1.882 24.900 -14.329 1.00 24.10 C ATOM 74 CG1 VAL A 6 2.639 24.769 -15.642 1.00 1.23 C ATOM 75 CG2 VAL A 6 0.438 25.310 -14.576 1.00 24.41 C ATOM 0 H VAL A 6 0.698 24.559 -12.162 1.00 13.34 H new ATOM 0 HA VAL A 6 1.499 22.786 -14.140 1.00 22.32 H new ATOM 0 HB VAL A 6 2.361 25.680 -13.737 1.00 24.10 H new ATOM 0 HG11 VAL A 6 2.587 25.711 -16.187 1.00 1.23 H new ATOM 0 HG12 VAL A 6 3.681 24.525 -15.438 1.00 1.23 H new ATOM 0 HG13 VAL A 6 2.191 23.977 -16.243 1.00 1.23 H new ATOM 0 HG21 VAL A 6 0.416 26.245 -15.136 1.00 24.41 H new ATOM 0 HG22 VAL A 6 -0.068 24.532 -15.148 1.00 24.41 H new ATOM 0 HG23 VAL A 6 -0.070 25.447 -13.621 1.00 24.41 H new ATOM 85 N PHE A 7 4.001 23.992 -12.330 1.00 22.24 N ATOM 86 CA PHE A 7 5.393 23.772 -11.956 1.00 52.21 C ATOM 87 C PHE A 7 5.616 22.329 -11.513 1.00 32.33 C ATOM 88 O PHE A 7 6.392 21.593 -12.122 1.00 24.33 O ATOM 89 CB PHE A 7 5.801 24.730 -10.835 1.00 43.11 C ATOM 90 CG PHE A 7 7.288 24.844 -10.656 1.00 51.33 C ATOM 91 CD1 PHE A 7 8.085 25.351 -11.671 1.00 24.25 C ATOM 92 CD2 PHE A 7 7.889 24.446 -9.473 1.00 45.44 C ATOM 93 CE1 PHE A 7 9.454 25.456 -11.508 1.00 32.53 C ATOM 94 CE2 PHE A 7 9.257 24.549 -9.304 1.00 42.44 C ATOM 95 CZ PHE A 7 10.040 25.056 -10.324 1.00 25.44 C ATOM 0 H PHE A 7 3.548 24.760 -11.835 1.00 22.24 H new ATOM 0 HA PHE A 7 6.012 23.965 -12.832 1.00 52.21 H new ATOM 0 HB2 PHE A 7 5.392 25.718 -11.045 1.00 43.11 H new ATOM 0 HB3 PHE A 7 5.355 24.393 -9.899 1.00 43.11 H new ATOM 0 HD1 PHE A 7 7.632 25.667 -12.599 1.00 24.25 H new ATOM 0 HD2 PHE A 7 7.281 24.050 -8.673 1.00 45.44 H new ATOM 0 HE1 PHE A 7 10.064 25.851 -12.307 1.00 32.53 H new ATOM 0 HE2 PHE A 7 9.713 24.234 -8.377 1.00 42.44 H new ATOM 0 HZ PHE A 7 11.109 25.139 -10.195 1.00 25.44 H new ATOM 104 N PHE A 8 4.929 21.931 -10.447 1.00 33.12 N ATOM 105 CA PHE A 8 5.051 20.577 -9.920 1.00 24.53 C ATOM 106 C PHE A 8 4.709 19.544 -10.989 1.00 13.42 C ATOM 107 O PHE A 8 5.217 18.423 -10.970 1.00 3.44 O ATOM 108 CB PHE A 8 4.136 20.394 -8.707 1.00 15.34 C ATOM 109 CG PHE A 8 4.367 19.106 -7.970 1.00 35.34 C ATOM 110 CD1 PHE A 8 3.724 17.943 -8.364 1.00 20.25 C ATOM 111 CD2 PHE A 8 5.227 19.057 -6.884 1.00 12.51 C ATOM 112 CE1 PHE A 8 3.934 16.756 -7.686 1.00 2.51 C ATOM 113 CE2 PHE A 8 5.440 17.873 -6.205 1.00 4.54 C ATOM 114 CZ PHE A 8 4.794 16.722 -6.607 1.00 64.20 C ATOM 0 H PHE A 8 4.282 22.527 -9.931 1.00 33.12 H new ATOM 0 HA PHE A 8 6.086 20.426 -9.612 1.00 24.53 H new ATOM 0 HB2 PHE A 8 4.285 21.228 -8.021 1.00 15.34 H new ATOM 0 HB3 PHE A 8 3.098 20.434 -9.036 1.00 15.34 H new ATOM 0 HD1 PHE A 8 3.052 17.964 -9.209 1.00 20.25 H new ATOM 0 HD2 PHE A 8 5.736 19.954 -6.565 1.00 12.51 H new ATOM 0 HE1 PHE A 8 3.426 15.857 -8.001 1.00 2.51 H new ATOM 0 HE2 PHE A 8 6.112 17.848 -5.360 1.00 4.54 H new ATOM 0 HZ PHE A 8 4.961 15.795 -6.078 1.00 64.20 H new ATOM 123 N ALA A 9 3.842 19.930 -11.920 1.00 71.21 N ATOM 124 CA ALA A 9 3.432 19.039 -12.998 1.00 62.12 C ATOM 125 C ALA A 9 4.578 18.795 -13.974 1.00 0.23 C ATOM 126 O ALA A 9 5.016 17.660 -14.160 1.00 23.23 O ATOM 127 CB ALA A 9 2.227 19.613 -13.729 1.00 25.30 C ATOM 0 H ALA A 9 3.410 20.854 -11.949 1.00 71.21 H new ATOM 0 HA ALA A 9 3.153 18.081 -12.558 1.00 62.12 H new ATOM 0 HB1 ALA A 9 1.932 18.937 -14.531 1.00 25.30 H new ATOM 0 HB2 ALA A 9 1.399 19.729 -13.030 1.00 25.30 H new ATOM 0 HB3 ALA A 9 2.486 20.585 -14.150 1.00 25.30 H new ATOM 133 N GLU A 10 5.058 19.868 -14.595 1.00 42.04 N ATOM 134 CA GLU A 10 6.152 19.769 -15.554 1.00 61.34 C ATOM 135 C GLU A 10 7.377 19.116 -14.917 1.00 33.02 C ATOM 136 O GLU A 10 8.068 18.318 -15.550 1.00 22.23 O ATOM 137 CB GLU A 10 6.520 21.155 -16.088 1.00 74.24 C ATOM 138 CG GLU A 10 6.524 21.241 -17.605 1.00 74.32 C ATOM 139 CD GLU A 10 7.874 20.904 -18.205 1.00 65.12 C ATOM 140 OE1 GLU A 10 8.895 21.397 -17.682 1.00 5.22 O ATOM 141 OE2 GLU A 10 7.912 20.147 -19.198 1.00 73.41 O ATOM 0 H GLU A 10 4.707 20.815 -14.451 1.00 42.04 H new ATOM 0 HA GLU A 10 5.818 19.145 -16.383 1.00 61.34 H new ATOM 0 HB2 GLU A 10 5.815 21.886 -15.693 1.00 74.24 H new ATOM 0 HB3 GLU A 10 7.507 21.429 -15.714 1.00 74.24 H new ATOM 0 HG2 GLU A 10 5.773 20.561 -18.006 1.00 74.32 H new ATOM 0 HG3 GLU A 10 6.237 22.248 -17.909 1.00 74.32 H new ATOM 146 N ASP A 11 7.638 19.464 -13.662 1.00 53.13 N ATOM 147 CA ASP A 11 8.778 18.913 -12.938 1.00 21.22 C ATOM 148 C ASP A 11 8.528 17.456 -12.558 1.00 3.32 C ATOM 149 O ASP A 11 9.452 16.644 -12.528 1.00 11.11 O ATOM 150 CB ASP A 11 9.059 19.740 -11.683 1.00 64.21 C ATOM 151 CG ASP A 11 10.484 19.576 -11.189 1.00 70.54 C ATOM 152 OD1 ASP A 11 11.064 18.490 -11.401 1.00 22.04 O ATOM 153 OD2 ASP A 11 11.018 20.534 -10.593 1.00 61.22 O ATOM 0 H ASP A 11 7.076 20.125 -13.125 1.00 53.13 H new ATOM 0 HA ASP A 11 9.648 18.954 -13.593 1.00 21.22 H new ATOM 0 HB2 ASP A 11 8.870 20.792 -11.895 1.00 64.21 H new ATOM 0 HB3 ASP A 11 8.368 19.444 -10.894 1.00 64.21 H new ATOM 157 N VAL A 12 7.271 17.134 -12.267 1.00 4.12 N ATOM 158 CA VAL A 12 6.900 15.776 -11.887 1.00 73.35 C ATOM 159 C VAL A 12 7.560 15.371 -10.575 1.00 11.42 C ATOM 160 O VAL A 12 7.995 14.232 -10.412 1.00 20.13 O ATOM 161 CB VAL A 12 7.289 14.761 -12.980 1.00 1.45 C ATOM 162 CG1 VAL A 12 6.560 13.443 -12.770 1.00 5.15 C ATOM 163 CG2 VAL A 12 6.997 15.329 -14.361 1.00 63.42 C ATOM 0 H VAL A 12 6.494 17.794 -12.287 1.00 4.12 H new ATOM 0 HA VAL A 12 5.817 15.768 -11.762 1.00 73.35 H new ATOM 0 HB VAL A 12 8.360 14.570 -12.910 1.00 1.45 H new ATOM 0 HG11 VAL A 12 6.848 12.740 -13.551 1.00 5.15 H new ATOM 0 HG12 VAL A 12 6.825 13.032 -11.796 1.00 5.15 H new ATOM 0 HG13 VAL A 12 5.484 13.612 -12.812 1.00 5.15 H new ATOM 0 HG21 VAL A 12 7.277 14.600 -15.121 1.00 63.42 H new ATOM 0 HG22 VAL A 12 5.933 15.551 -14.446 1.00 63.42 H new ATOM 0 HG23 VAL A 12 7.571 16.244 -14.507 1.00 63.42 H new ATOM 173 N GLY A 13 7.630 16.313 -9.639 1.00 11.21 N ATOM 174 CA GLY A 13 8.239 16.034 -8.351 1.00 11.43 C ATOM 175 C GLY A 13 9.626 15.440 -8.481 1.00 50.12 C ATOM 176 O GLY A 13 10.496 16.012 -9.138 1.00 10.00 O ATOM 0 H GLY A 13 7.276 17.263 -9.749 1.00 11.21 H new ATOM 0 HA2 GLY A 13 8.295 16.956 -7.772 1.00 11.43 H new ATOM 0 HA3 GLY A 13 7.603 15.346 -7.794 1.00 11.43 H new ATOM 180 N SER A 14 9.836 14.287 -7.853 1.00 61.23 N ATOM 181 CA SER A 14 11.130 13.616 -7.899 1.00 22.45 C ATOM 182 C SER A 14 10.985 12.134 -7.563 1.00 2.23 C ATOM 183 O SER A 14 11.345 11.697 -6.470 1.00 41.14 O ATOM 184 CB SER A 14 12.105 14.279 -6.924 1.00 1.01 C ATOM 185 OG SER A 14 13.445 13.930 -7.227 1.00 23.01 O ATOM 0 H SER A 14 9.127 13.798 -7.307 1.00 61.23 H new ATOM 0 HA SER A 14 11.523 13.704 -8.912 1.00 22.45 H new ATOM 0 HB2 SER A 14 11.989 15.362 -6.969 1.00 1.01 H new ATOM 0 HB3 SER A 14 11.868 13.975 -5.904 1.00 1.01 H new ATOM 0 HG SER A 14 14.049 14.367 -6.591 1.00 23.01 H new ATOM 190 N ASN A 15 10.455 11.368 -8.511 1.00 25.01 N ATOM 191 CA ASN A 15 10.262 9.936 -8.316 1.00 24.31 C ATOM 192 C ASN A 15 9.321 9.668 -7.146 1.00 34.10 C ATOM 193 O ASN A 15 9.390 8.618 -6.506 1.00 54.22 O ATOM 194 CB ASN A 15 11.607 9.248 -8.072 1.00 0.01 C ATOM 195 CG ASN A 15 11.543 7.752 -8.312 1.00 54.04 C ATOM 196 OD1 ASN A 15 11.451 6.963 -7.371 1.00 55.22 O ATOM 197 ND2 ASN A 15 11.591 7.355 -9.579 1.00 62.31 N ATOM 0 H ASN A 15 10.152 11.715 -9.421 1.00 25.01 H new ATOM 0 HA ASN A 15 9.812 9.529 -9.221 1.00 24.31 H new ATOM 0 HB2 ASN A 15 12.360 9.686 -8.727 1.00 0.01 H new ATOM 0 HB3 ASN A 15 11.927 9.435 -7.047 1.00 0.01 H new ATOM 0 HD21 ASN A 15 11.551 6.361 -9.804 1.00 62.31 H new ATOM 0 HD22 ASN A 15 11.667 8.044 -10.327 1.00 62.31 H new ATOM 203 N LYS A 16 8.441 10.624 -6.871 1.00 55.21 N ATOM 204 CA LYS A 16 7.482 10.492 -5.779 1.00 41.44 C ATOM 205 C LYS A 16 6.489 9.369 -6.061 1.00 62.40 C ATOM 206 O LYS A 16 6.335 8.449 -5.258 1.00 23.22 O ATOM 207 CB LYS A 16 6.732 11.810 -5.570 1.00 41.15 C ATOM 208 CG LYS A 16 7.502 12.822 -4.740 1.00 51.43 C ATOM 209 CD LYS A 16 7.448 12.487 -3.259 1.00 75.33 C ATOM 210 CE LYS A 16 6.158 12.981 -2.623 1.00 52.20 C ATOM 211 NZ LYS A 16 6.050 12.572 -1.195 1.00 42.42 N ATOM 0 H LYS A 16 8.371 11.500 -7.389 1.00 55.21 H new ATOM 0 HA LYS A 16 8.033 10.247 -4.871 1.00 41.44 H new ATOM 0 HB2 LYS A 16 6.505 12.247 -6.542 1.00 41.15 H new ATOM 0 HB3 LYS A 16 5.779 11.603 -5.083 1.00 41.15 H new ATOM 0 HG2 LYS A 16 8.541 12.849 -5.070 1.00 51.43 H new ATOM 0 HG3 LYS A 16 7.089 13.817 -4.904 1.00 51.43 H new ATOM 0 HD2 LYS A 16 7.531 11.408 -3.126 1.00 75.33 H new ATOM 0 HD3 LYS A 16 8.301 12.938 -2.752 1.00 75.33 H new ATOM 0 HE2 LYS A 16 6.111 14.068 -2.694 1.00 52.20 H new ATOM 0 HE3 LYS A 16 5.306 12.589 -3.178 1.00 52.20 H new ATOM 0 HZ1 LYS A 16 5.157 12.928 -0.798 1.00 42.42 H new ATOM 0 HZ2 LYS A 16 6.069 11.534 -1.129 1.00 42.42 H new ATOM 0 HZ3 LYS A 16 6.849 12.967 -0.659 1.00 42.42 H new ATOM 221 N GLY A 17 5.818 9.450 -7.206 1.00 64.31 N ATOM 222 CA GLY A 17 4.850 8.433 -7.571 1.00 55.54 C ATOM 223 C GLY A 17 5.423 7.031 -7.493 1.00 55.40 C ATOM 224 O GLY A 17 4.706 6.076 -7.197 1.00 13.11 O ATOM 0 H GLY A 17 5.928 10.202 -7.887 1.00 64.31 H new ATOM 0 HA2 GLY A 17 3.985 8.506 -6.911 1.00 55.54 H new ATOM 0 HA3 GLY A 17 4.495 8.621 -8.584 1.00 55.54 H new ATOM 228 N ALA A 18 6.719 6.908 -7.761 1.00 62.11 N ATOM 229 CA ALA A 18 7.387 5.613 -7.718 1.00 50.13 C ATOM 230 C ALA A 18 7.170 4.927 -6.374 1.00 73.25 C ATOM 231 O ALA A 18 6.771 3.763 -6.319 1.00 41.32 O ATOM 232 CB ALA A 18 8.875 5.778 -7.994 1.00 1.05 C ATOM 0 H ALA A 18 7.327 7.689 -8.010 1.00 62.11 H new ATOM 0 HA ALA A 18 6.952 4.982 -8.493 1.00 50.13 H new ATOM 0 HB1 ALA A 18 9.362 4.803 -7.959 1.00 1.05 H new ATOM 0 HB2 ALA A 18 9.015 6.218 -8.981 1.00 1.05 H new ATOM 0 HB3 ALA A 18 9.315 6.431 -7.240 1.00 1.05 H new ATOM 238 N ILE A 19 7.434 5.653 -5.294 1.00 40.32 N ATOM 239 CA ILE A 19 7.266 5.114 -3.951 1.00 24.21 C ATOM 240 C ILE A 19 5.879 4.506 -3.771 1.00 44.44 C ATOM 241 O ILE A 19 5.745 3.347 -3.378 1.00 22.35 O ATOM 242 CB ILE A 19 7.483 6.197 -2.877 1.00 74.14 C ATOM 243 CG1 ILE A 19 8.859 6.844 -3.045 1.00 10.15 C ATOM 244 CG2 ILE A 19 7.339 5.600 -1.486 1.00 72.40 C ATOM 245 CD1 ILE A 19 10.004 5.860 -2.964 1.00 44.31 C ATOM 0 H ILE A 19 7.766 6.617 -5.323 1.00 40.32 H new ATOM 0 HA ILE A 19 8.020 4.336 -3.828 1.00 24.21 H new ATOM 0 HB ILE A 19 6.722 6.968 -3.001 1.00 74.14 H new ATOM 0 HG12 ILE A 19 8.896 7.354 -4.008 1.00 10.15 H new ATOM 0 HG13 ILE A 19 8.990 7.605 -2.276 1.00 10.15 H new ATOM 0 HG21 ILE A 19 7.495 6.378 -0.738 1.00 72.40 H new ATOM 0 HG22 ILE A 19 6.339 5.182 -1.371 1.00 72.40 H new ATOM 0 HG23 ILE A 19 8.080 4.812 -1.350 1.00 72.40 H new ATOM 0 HD11 ILE A 19 10.948 6.389 -3.092 1.00 44.31 H new ATOM 0 HD12 ILE A 19 9.993 5.368 -1.992 1.00 44.31 H new ATOM 0 HD13 ILE A 19 9.898 5.113 -3.750 1.00 44.31 H new ATOM 256 N ILE A 20 4.852 5.294 -4.066 1.00 13.45 N ATOM 257 CA ILE A 20 3.475 4.834 -3.940 1.00 71.44 C ATOM 258 C ILE A 20 3.252 3.546 -4.726 1.00 61.11 C ATOM 259 O ILE A 20 2.765 2.553 -4.188 1.00 24.04 O ATOM 260 CB ILE A 20 2.476 5.899 -4.430 1.00 43.44 C ATOM 261 CG1 ILE A 20 2.649 7.195 -3.635 1.00 1.12 C ATOM 262 CG2 ILE A 20 1.050 5.384 -4.311 1.00 42.22 C ATOM 263 CD1 ILE A 20 3.392 8.274 -4.391 1.00 12.25 C ATOM 0 H ILE A 20 4.947 6.255 -4.394 1.00 13.45 H new ATOM 0 HA ILE A 20 3.302 4.647 -2.880 1.00 71.44 H new ATOM 0 HB ILE A 20 2.678 6.109 -5.480 1.00 43.44 H new ATOM 0 HG12 ILE A 20 1.666 7.572 -3.352 1.00 1.12 H new ATOM 0 HG13 ILE A 20 3.184 6.976 -2.711 1.00 1.12 H new ATOM 0 HG21 ILE A 20 0.357 6.149 -4.661 1.00 42.22 H new ATOM 0 HG22 ILE A 20 0.936 4.485 -4.917 1.00 42.22 H new ATOM 0 HG23 ILE A 20 0.834 5.148 -3.269 1.00 42.22 H new ATOM 0 HD11 ILE A 20 3.477 9.163 -3.766 1.00 12.25 H new ATOM 0 HD12 ILE A 20 4.388 7.916 -4.651 1.00 12.25 H new ATOM 0 HD13 ILE A 20 2.847 8.521 -5.302 1.00 12.25 H new ATOM 274 N GLY A 21 3.615 3.570 -6.006 1.00 23.44 N ATOM 275 CA GLY A 21 3.450 2.398 -6.846 1.00 23.33 C ATOM 276 C GLY A 21 4.220 1.199 -6.327 1.00 51.14 C ATOM 277 O GLY A 21 3.761 0.061 -6.439 1.00 23.14 O ATOM 0 H GLY A 21 4.020 4.380 -6.475 1.00 23.44 H new ATOM 0 HA2 GLY A 21 2.391 2.146 -6.909 1.00 23.33 H new ATOM 0 HA3 GLY A 21 3.783 2.630 -7.857 1.00 23.33 H new ATOM 281 N LEU A 22 5.394 1.452 -5.761 1.00 45.31 N ATOM 282 CA LEU A 22 6.232 0.385 -5.224 1.00 35.32 C ATOM 283 C LEU A 22 5.532 -0.328 -4.070 1.00 45.45 C ATOM 284 O LEU A 22 5.383 -1.549 -4.082 1.00 72.15 O ATOM 285 CB LEU A 22 7.572 0.950 -4.752 1.00 62.04 C ATOM 286 CG LEU A 22 8.774 0.012 -4.871 1.00 3.45 C ATOM 287 CD1 LEU A 22 8.568 -1.230 -4.019 1.00 42.11 C ATOM 288 CD2 LEU A 22 9.011 -0.370 -6.325 1.00 45.32 C ATOM 0 H LEU A 22 5.788 2.387 -5.662 1.00 45.31 H new ATOM 0 HA LEU A 22 6.411 -0.339 -6.019 1.00 35.32 H new ATOM 0 HB2 LEU A 22 7.784 1.854 -5.323 1.00 62.04 H new ATOM 0 HB3 LEU A 22 7.471 1.248 -3.708 1.00 62.04 H new ATOM 0 HG LEU A 22 9.657 0.536 -4.505 1.00 3.45 H new ATOM 0 HD11 LEU A 22 9.433 -1.886 -4.116 1.00 42.11 H new ATOM 0 HD12 LEU A 22 8.448 -0.939 -2.975 1.00 42.11 H new ATOM 0 HD13 LEU A 22 7.674 -1.757 -4.354 1.00 42.11 H new ATOM 0 HD21 LEU A 22 9.870 -1.038 -6.390 1.00 45.32 H new ATOM 0 HD22 LEU A 22 8.128 -0.875 -6.717 1.00 45.32 H new ATOM 0 HD23 LEU A 22 9.205 0.529 -6.910 1.00 45.32 H new ATOM 299 N MET A 23 5.104 0.445 -3.077 1.00 41.45 N ATOM 300 CA MET A 23 4.418 -0.113 -1.918 1.00 12.22 C ATOM 301 C MET A 23 3.063 -0.690 -2.314 1.00 53.20 C ATOM 302 O MET A 23 2.764 -1.850 -2.030 1.00 63.34 O ATOM 303 CB MET A 23 4.234 0.960 -0.843 1.00 72.50 C ATOM 304 CG MET A 23 5.529 1.358 -0.153 1.00 45.14 C ATOM 305 SD MET A 23 6.076 0.137 1.056 1.00 74.12 S ATOM 306 CE MET A 23 6.509 1.196 2.433 1.00 24.31 C ATOM 0 H MET A 23 5.220 1.458 -3.052 1.00 41.45 H new ATOM 0 HA MET A 23 5.032 -0.919 -1.516 1.00 12.22 H new ATOM 0 HB2 MET A 23 3.787 1.845 -1.297 1.00 72.50 H new ATOM 0 HB3 MET A 23 3.530 0.596 -0.095 1.00 72.50 H new ATOM 0 HG2 MET A 23 6.308 1.495 -0.903 1.00 45.14 H new ATOM 0 HG3 MET A 23 5.391 2.319 0.343 1.00 45.14 H new ATOM 0 HE1 MET A 23 6.867 0.586 3.263 1.00 24.31 H new ATOM 0 HE2 MET A 23 7.293 1.888 2.127 1.00 24.31 H new ATOM 0 HE3 MET A 23 5.631 1.759 2.749 1.00 24.31 H new ATOM 314 N VAL A 24 2.246 0.127 -2.971 1.00 21.11 N ATOM 315 CA VAL A 24 0.923 -0.303 -3.407 1.00 11.13 C ATOM 316 C VAL A 24 1.011 -1.538 -4.297 1.00 24.02 C ATOM 317 O VAL A 24 0.121 -2.387 -4.288 1.00 53.32 O ATOM 318 CB VAL A 24 0.192 0.817 -4.173 1.00 64.13 C ATOM 319 CG1 VAL A 24 -1.168 0.335 -4.654 1.00 3.35 C ATOM 320 CG2 VAL A 24 0.052 2.054 -3.299 1.00 14.22 C ATOM 0 H VAL A 24 2.477 1.091 -3.213 1.00 21.11 H new ATOM 0 HA VAL A 24 0.358 -0.547 -2.507 1.00 11.13 H new ATOM 0 HB VAL A 24 0.785 1.084 -5.048 1.00 64.13 H new ATOM 0 HG11 VAL A 24 -1.669 1.139 -5.193 1.00 3.35 H new ATOM 0 HG12 VAL A 24 -1.037 -0.520 -5.318 1.00 3.35 H new ATOM 0 HG13 VAL A 24 -1.773 0.040 -3.797 1.00 3.35 H new ATOM 0 HG21 VAL A 24 -0.466 2.835 -3.855 1.00 14.22 H new ATOM 0 HG22 VAL A 24 -0.519 1.805 -2.405 1.00 14.22 H new ATOM 0 HG23 VAL A 24 1.041 2.409 -3.010 1.00 14.22 H new ATOM 330 N GLY A 25 2.094 -1.632 -5.063 1.00 72.00 N ATOM 331 CA GLY A 25 2.279 -2.767 -5.948 1.00 52.01 C ATOM 332 C GLY A 25 2.610 -4.041 -5.196 1.00 31.01 C ATOM 333 O GLY A 25 2.038 -5.096 -5.465 1.00 53.05 O ATOM 0 H GLY A 25 2.846 -0.943 -5.086 1.00 72.00 H new ATOM 0 HA2 GLY A 25 1.372 -2.919 -6.533 1.00 52.01 H new ATOM 0 HA3 GLY A 25 3.080 -2.547 -6.654 1.00 52.01 H new ATOM 337 N GLY A 26 3.538 -3.942 -4.248 1.00 60.53 N ATOM 338 CA GLY A 26 3.929 -5.104 -3.471 1.00 2.33 C ATOM 339 C GLY A 26 2.789 -5.655 -2.637 1.00 74.12 C ATOM 340 O GLY A 26 2.614 -6.870 -2.538 1.00 2.53 O ATOM 0 H GLY A 26 4.025 -3.079 -4.005 1.00 60.53 H new ATOM 0 HA2 GLY A 26 4.292 -5.881 -4.143 1.00 2.33 H new ATOM 0 HA3 GLY A 26 4.758 -4.837 -2.816 1.00 2.33 H new ATOM 344 N VAL A 27 2.012 -4.761 -2.036 1.00 13.35 N ATOM 345 CA VAL A 27 0.883 -5.163 -1.206 1.00 75.04 C ATOM 346 C VAL A 27 -0.231 -5.772 -2.052 1.00 43.30 C ATOM 347 O VAL A 27 -0.680 -6.889 -1.796 1.00 33.11 O ATOM 348 CB VAL A 27 0.316 -3.973 -0.412 1.00 2.44 C ATOM 349 CG1 VAL A 27 -0.716 -4.447 0.599 1.00 35.23 C ATOM 350 CG2 VAL A 27 1.438 -3.210 0.277 1.00 15.33 C ATOM 0 H VAL A 27 2.144 -3.752 -2.108 1.00 13.35 H new ATOM 0 HA VAL A 27 1.256 -5.911 -0.506 1.00 75.04 H new ATOM 0 HB VAL A 27 -0.179 -3.297 -1.109 1.00 2.44 H new ATOM 0 HG11 VAL A 27 -1.105 -3.591 1.150 1.00 35.23 H new ATOM 0 HG12 VAL A 27 -1.534 -4.945 0.078 1.00 35.23 H new ATOM 0 HG13 VAL A 27 -0.250 -5.145 1.294 1.00 35.23 H new ATOM 0 HG21 VAL A 27 1.019 -2.372 0.834 1.00 15.33 H new ATOM 0 HG22 VAL A 27 1.963 -3.875 0.963 1.00 15.33 H new ATOM 0 HG23 VAL A 27 2.137 -2.836 -0.471 1.00 15.33 H new ATOM 360 N VAL A 28 -0.672 -5.029 -3.062 1.00 52.05 N ATOM 361 CA VAL A 28 -1.733 -5.497 -3.948 1.00 1.43 C ATOM 362 C VAL A 28 -1.370 -6.835 -4.581 1.00 14.53 C ATOM 363 O VAL A 28 -2.140 -7.793 -4.514 1.00 50.30 O ATOM 364 CB VAL A 28 -2.022 -4.475 -5.064 1.00 41.20 C ATOM 365 CG1 VAL A 28 -2.945 -5.076 -6.112 1.00 53.31 C ATOM 366 CG2 VAL A 28 -2.621 -3.203 -4.480 1.00 63.25 C ATOM 0 H VAL A 28 -0.312 -4.102 -3.287 1.00 52.05 H new ATOM 0 HA VAL A 28 -2.627 -5.619 -3.336 1.00 1.43 H new ATOM 0 HB VAL A 28 -1.081 -4.217 -5.549 1.00 41.20 H new ATOM 0 HG11 VAL A 28 -3.138 -4.340 -6.892 1.00 53.31 H new ATOM 0 HG12 VAL A 28 -2.473 -5.955 -6.551 1.00 53.31 H new ATOM 0 HG13 VAL A 28 -3.887 -5.365 -5.645 1.00 53.31 H new ATOM 0 HG21 VAL A 28 -2.819 -2.492 -5.282 1.00 63.25 H new ATOM 0 HG22 VAL A 28 -3.553 -3.441 -3.968 1.00 63.25 H new ATOM 0 HG23 VAL A 28 -1.920 -2.763 -3.770 1.00 63.25 H new ATOM 376 N ILE A 29 -0.193 -6.893 -5.196 1.00 22.23 N ATOM 377 CA ILE A 29 0.272 -8.115 -5.839 1.00 42.24 C ATOM 378 C ILE A 29 0.346 -9.268 -4.843 1.00 42.13 C ATOM 379 O ILE A 29 -0.268 -10.315 -5.044 1.00 34.13 O ATOM 380 CB ILE A 29 1.657 -7.920 -6.485 1.00 31.23 C ATOM 381 CG1 ILE A 29 1.566 -6.933 -7.650 1.00 55.11 C ATOM 382 CG2 ILE A 29 2.215 -9.254 -6.955 1.00 72.34 C ATOM 383 CD1 ILE A 29 2.913 -6.526 -8.204 1.00 75.33 C ATOM 0 H ILE A 29 0.455 -6.108 -5.262 1.00 22.23 H new ATOM 0 HA ILE A 29 -0.452 -8.356 -6.617 1.00 42.24 H new ATOM 0 HB ILE A 29 2.336 -7.509 -5.738 1.00 31.23 H new ATOM 0 HG12 ILE A 29 0.974 -7.380 -8.449 1.00 55.11 H new ATOM 0 HG13 ILE A 29 1.034 -6.041 -7.319 1.00 55.11 H new ATOM 0 HG21 ILE A 29 3.194 -9.099 -7.409 1.00 72.34 H new ATOM 0 HG22 ILE A 29 2.312 -9.928 -6.104 1.00 72.34 H new ATOM 0 HG23 ILE A 29 1.540 -9.692 -7.690 1.00 72.34 H new ATOM 0 HD11 ILE A 29 2.771 -5.825 -9.027 1.00 75.33 H new ATOM 0 HD12 ILE A 29 3.500 -6.050 -7.419 1.00 75.33 H new ATOM 0 HD13 ILE A 29 3.439 -7.409 -8.566 1.00 75.33 H new ATOM 394 N ALA A 30 1.101 -9.066 -3.768 1.00 70.14 N ATOM 395 CA ALA A 30 1.252 -10.087 -2.738 1.00 14.11 C ATOM 396 C ALA A 30 -0.106 -10.564 -2.234 1.00 15.32 C ATOM 397 O ALA A 30 -0.371 -11.765 -2.174 1.00 11.25 O ATOM 398 CB ALA A 30 2.088 -9.552 -1.585 1.00 31.12 C ATOM 0 H ALA A 30 1.617 -8.205 -3.588 1.00 70.14 H new ATOM 0 HA ALA A 30 1.766 -10.941 -3.179 1.00 14.11 H new ATOM 0 HB1 ALA A 30 2.193 -10.324 -0.823 1.00 31.12 H new ATOM 0 HB2 ALA A 30 3.074 -9.268 -1.952 1.00 31.12 H new ATOM 0 HB3 ALA A 30 1.596 -8.680 -1.153 1.00 31.12 H new ATOM 404 N THR A 31 -0.964 -9.614 -1.872 1.00 71.14 N ATOM 405 CA THR A 31 -2.295 -9.938 -1.373 1.00 25.32 C ATOM 406 C THR A 31 -3.034 -10.863 -2.332 1.00 64.30 C ATOM 407 O THR A 31 -3.560 -11.900 -1.929 1.00 63.41 O ATOM 408 CB THR A 31 -3.136 -8.667 -1.152 1.00 12.25 C ATOM 409 OG1 THR A 31 -2.500 -7.819 -0.190 1.00 1.24 O ATOM 410 CG2 THR A 31 -4.537 -9.021 -0.675 1.00 52.42 C ATOM 0 H THR A 31 -0.761 -8.615 -1.915 1.00 71.14 H new ATOM 0 HA THR A 31 -2.159 -10.446 -0.418 1.00 25.32 H new ATOM 0 HB THR A 31 -3.215 -8.141 -2.103 1.00 12.25 H new ATOM 0 HG1 THR A 31 -1.667 -7.465 -0.566 1.00 1.24 H new ATOM 0 HG21 THR A 31 -5.112 -8.107 -0.526 1.00 52.42 H new ATOM 0 HG22 THR A 31 -5.030 -9.642 -1.423 1.00 52.42 H new ATOM 0 HG23 THR A 31 -4.474 -9.568 0.266 1.00 52.42 H new ATOM 418 N VAL A 32 -3.069 -10.481 -3.605 1.00 1.00 N ATOM 419 CA VAL A 32 -3.742 -11.278 -4.624 1.00 33.04 C ATOM 420 C VAL A 32 -3.195 -12.700 -4.659 1.00 51.43 C ATOM 421 O VAL A 32 -3.954 -13.669 -4.628 1.00 21.52 O ATOM 422 CB VAL A 32 -3.593 -10.646 -6.020 1.00 71.12 C ATOM 423 CG1 VAL A 32 -4.288 -11.499 -7.070 1.00 72.50 C ATOM 424 CG2 VAL A 32 -4.144 -9.227 -6.024 1.00 62.41 C ATOM 0 H VAL A 32 -2.639 -9.625 -3.955 1.00 1.00 H new ATOM 0 HA VAL A 32 -4.799 -11.306 -4.358 1.00 33.04 H new ATOM 0 HB VAL A 32 -2.532 -10.601 -6.268 1.00 71.12 H new ATOM 0 HG11 VAL A 32 -4.172 -11.036 -8.050 1.00 72.50 H new ATOM 0 HG12 VAL A 32 -3.843 -12.494 -7.083 1.00 72.50 H new ATOM 0 HG13 VAL A 32 -5.348 -11.579 -6.830 1.00 72.50 H new ATOM 0 HG21 VAL A 32 -4.031 -8.795 -7.018 1.00 62.41 H new ATOM 0 HG22 VAL A 32 -5.200 -9.246 -5.755 1.00 62.41 H new ATOM 0 HG23 VAL A 32 -3.596 -8.622 -5.301 1.00 62.41 H new ATOM 434 N ILE A 33 -1.873 -12.817 -4.727 1.00 1.12 N ATOM 435 CA ILE A 33 -1.224 -14.122 -4.766 1.00 44.31 C ATOM 436 C ILE A 33 -1.585 -14.953 -3.540 1.00 3.34 C ATOM 437 O ILE A 33 -1.718 -16.174 -3.621 1.00 5.24 O ATOM 438 CB ILE A 33 0.309 -13.985 -4.847 1.00 14.21 C ATOM 439 CG1 ILE A 33 0.708 -13.230 -6.116 1.00 65.10 C ATOM 440 CG2 ILE A 33 0.965 -15.357 -4.810 1.00 71.03 C ATOM 441 CD1 ILE A 33 0.358 -13.964 -7.392 1.00 30.13 C ATOM 0 H ILE A 33 -1.231 -12.025 -4.756 1.00 1.12 H new ATOM 0 HA ILE A 33 -1.584 -14.627 -5.662 1.00 44.31 H new ATOM 0 HB ILE A 33 0.656 -13.415 -3.985 1.00 14.21 H new ATOM 0 HG12 ILE A 33 0.217 -12.257 -6.120 1.00 65.10 H new ATOM 0 HG13 ILE A 33 1.782 -13.045 -6.096 1.00 65.10 H new ATOM 0 HG21 ILE A 33 2.048 -15.244 -4.868 1.00 71.03 H new ATOM 0 HG22 ILE A 33 0.702 -15.861 -3.880 1.00 71.03 H new ATOM 0 HG23 ILE A 33 0.616 -15.950 -5.655 1.00 71.03 H new ATOM 0 HD11 ILE A 33 0.670 -13.370 -8.251 1.00 30.13 H new ATOM 0 HD12 ILE A 33 0.871 -14.926 -7.411 1.00 30.13 H new ATOM 0 HD13 ILE A 33 -0.719 -14.126 -7.435 1.00 30.13 H new ATOM 452 N VAL A 34 -1.743 -14.282 -2.403 1.00 33.21 N ATOM 453 CA VAL A 34 -2.092 -14.958 -1.159 1.00 4.14 C ATOM 454 C VAL A 34 -3.501 -15.537 -1.224 1.00 4.24 C ATOM 455 O VAL A 34 -3.718 -16.707 -0.908 1.00 3.44 O ATOM 456 CB VAL A 34 -1.997 -14.001 0.045 1.00 60.43 C ATOM 457 CG1 VAL A 34 -2.418 -14.709 1.324 1.00 45.14 C ATOM 458 CG2 VAL A 34 -0.586 -13.445 0.173 1.00 15.01 C ATOM 0 H VAL A 34 -1.635 -13.271 -2.318 1.00 33.21 H new ATOM 0 HA VAL A 34 -1.375 -15.769 -1.027 1.00 4.14 H new ATOM 0 HB VAL A 34 -2.678 -13.166 -0.121 1.00 60.43 H new ATOM 0 HG11 VAL A 34 -2.345 -14.018 2.164 1.00 45.14 H new ATOM 0 HG12 VAL A 34 -3.447 -15.054 1.227 1.00 45.14 H new ATOM 0 HG13 VAL A 34 -1.764 -15.563 1.499 1.00 45.14 H new ATOM 0 HG21 VAL A 34 -0.537 -12.771 1.028 1.00 15.01 H new ATOM 0 HG22 VAL A 34 0.117 -14.266 0.317 1.00 15.01 H new ATOM 0 HG23 VAL A 34 -0.326 -12.899 -0.734 1.00 15.01 H new ATOM 468 N ILE A 35 -4.455 -14.710 -1.637 1.00 1.04 N ATOM 469 CA ILE A 35 -5.844 -15.140 -1.746 1.00 62.11 C ATOM 470 C ILE A 35 -5.989 -16.281 -2.746 1.00 73.14 C ATOM 471 O ILE A 35 -6.759 -17.218 -2.531 1.00 24.55 O ATOM 472 CB ILE A 35 -6.761 -13.979 -2.171 1.00 12.33 C ATOM 473 CG1 ILE A 35 -6.686 -12.840 -1.153 1.00 24.45 C ATOM 474 CG2 ILE A 35 -8.195 -14.465 -2.325 1.00 3.22 C ATOM 475 CD1 ILE A 35 -7.184 -13.226 0.224 1.00 41.43 C ATOM 0 H ILE A 35 -4.292 -13.739 -1.902 1.00 1.04 H new ATOM 0 HA ILE A 35 -6.146 -15.486 -0.758 1.00 62.11 H new ATOM 0 HB ILE A 35 -6.420 -13.602 -3.135 1.00 12.33 H new ATOM 0 HG12 ILE A 35 -5.653 -12.501 -1.075 1.00 24.45 H new ATOM 0 HG13 ILE A 35 -7.272 -11.997 -1.519 1.00 24.45 H new ATOM 0 HG21 ILE A 35 -8.831 -13.632 -2.626 1.00 3.22 H new ATOM 0 HG22 ILE A 35 -8.235 -15.245 -3.085 1.00 3.22 H new ATOM 0 HG23 ILE A 35 -8.547 -14.866 -1.375 1.00 3.22 H new ATOM 0 HD11 ILE A 35 -7.102 -12.370 0.894 1.00 41.43 H new ATOM 0 HD12 ILE A 35 -8.227 -13.537 0.160 1.00 41.43 H new ATOM 0 HD13 ILE A 35 -6.583 -14.049 0.611 1.00 41.43 H new ATOM 486 N THR A 36 -5.242 -16.198 -3.843 1.00 12.35 N ATOM 487 CA THR A 36 -5.286 -17.223 -4.878 1.00 34.24 C ATOM 488 C THR A 36 -4.735 -18.548 -4.363 1.00 33.34 C ATOM 489 O THR A 36 -5.375 -19.593 -4.499 1.00 44.13 O ATOM 490 CB THR A 36 -4.488 -16.798 -6.124 1.00 61.34 C ATOM 491 OG1 THR A 36 -3.177 -16.366 -5.743 1.00 54.22 O ATOM 492 CG2 THR A 36 -5.201 -15.679 -6.868 1.00 1.50 C ATOM 0 H THR A 36 -4.599 -15.431 -4.037 1.00 12.35 H new ATOM 0 HA THR A 36 -6.333 -17.350 -5.153 1.00 34.24 H new ATOM 0 HB THR A 36 -4.407 -17.659 -6.787 1.00 61.34 H new ATOM 0 HG1 THR A 36 -3.089 -16.410 -4.768 1.00 54.22 H new ATOM 0 HG21 THR A 36 -4.618 -15.396 -7.744 1.00 1.50 H new ATOM 0 HG22 THR A 36 -6.187 -16.022 -7.183 1.00 1.50 H new ATOM 0 HG23 THR A 36 -5.310 -14.817 -6.210 1.00 1.50 H new ATOM 500 N LEU A 37 -3.548 -18.499 -3.770 1.00 5.43 N ATOM 501 CA LEU A 37 -2.911 -19.696 -3.233 1.00 20.22 C ATOM 502 C LEU A 37 -3.769 -20.326 -2.141 1.00 23.22 C ATOM 503 O LEU A 37 -3.966 -21.541 -2.114 1.00 61.43 O ATOM 504 CB LEU A 37 -1.526 -19.356 -2.677 1.00 15.21 C ATOM 505 CG LEU A 37 -0.699 -20.537 -2.169 1.00 4.15 C ATOM 506 CD1 LEU A 37 -0.662 -21.649 -3.205 1.00 70.23 C ATOM 507 CD2 LEU A 37 0.712 -20.087 -1.815 1.00 55.52 C ATOM 0 H LEU A 37 -3.007 -17.643 -3.649 1.00 5.43 H new ATOM 0 HA LEU A 37 -2.803 -20.415 -4.045 1.00 20.22 H new ATOM 0 HB2 LEU A 37 -0.958 -18.849 -3.457 1.00 15.21 H new ATOM 0 HB3 LEU A 37 -1.649 -18.646 -1.859 1.00 15.21 H new ATOM 0 HG LEU A 37 -1.172 -20.926 -1.267 1.00 4.15 H new ATOM 0 HD11 LEU A 37 -0.069 -22.481 -2.825 1.00 70.23 H new ATOM 0 HD12 LEU A 37 -1.677 -21.990 -3.409 1.00 70.23 H new ATOM 0 HD13 LEU A 37 -0.214 -21.274 -4.125 1.00 70.23 H new ATOM 0 HD21 LEU A 37 1.287 -20.941 -1.455 1.00 55.52 H new ATOM 0 HD22 LEU A 37 1.194 -19.672 -2.700 1.00 55.52 H new ATOM 0 HD23 LEU A 37 0.666 -19.326 -1.036 1.00 55.52 H new ATOM 518 N VAL A 38 -4.279 -19.491 -1.241 1.00 64.42 N ATOM 519 CA VAL A 38 -5.119 -19.965 -0.147 1.00 61.42 C ATOM 520 C VAL A 38 -6.438 -20.523 -0.670 1.00 31.21 C ATOM 521 O VAL A 38 -6.811 -21.654 -0.362 1.00 20.53 O ATOM 522 CB VAL A 38 -5.414 -18.841 0.863 1.00 63.11 C ATOM 523 CG1 VAL A 38 -6.354 -19.334 1.952 1.00 70.22 C ATOM 524 CG2 VAL A 38 -4.121 -18.312 1.464 1.00 41.15 C ATOM 0 H VAL A 38 -4.125 -18.483 -1.248 1.00 64.42 H new ATOM 0 HA VAL A 38 -4.566 -20.758 0.356 1.00 61.42 H new ATOM 0 HB VAL A 38 -5.905 -18.023 0.336 1.00 63.11 H new ATOM 0 HG11 VAL A 38 -6.551 -18.526 2.656 1.00 70.22 H new ATOM 0 HG12 VAL A 38 -7.292 -19.660 1.503 1.00 70.22 H new ATOM 0 HG13 VAL A 38 -5.894 -20.170 2.479 1.00 70.22 H new ATOM 0 HG21 VAL A 38 -4.349 -17.518 2.176 1.00 41.15 H new ATOM 0 HG22 VAL A 38 -3.601 -19.121 1.977 1.00 41.15 H new ATOM 0 HG23 VAL A 38 -3.486 -17.917 0.671 1.00 41.15 H new ATOM 534 N MET A 39 -7.140 -19.722 -1.464 1.00 12.21 N ATOM 535 CA MET A 39 -8.418 -20.136 -2.032 1.00 25.22 C ATOM 536 C MET A 39 -8.246 -21.365 -2.919 1.00 25.32 C ATOM 537 O MET A 39 -9.160 -22.179 -3.053 1.00 21.04 O ATOM 538 CB MET A 39 -9.036 -18.992 -2.838 1.00 55.22 C ATOM 539 CG MET A 39 -8.458 -18.853 -4.237 1.00 40.21 C ATOM 540 SD MET A 39 -9.192 -17.490 -5.160 1.00 53.30 S ATOM 541 CE MET A 39 -9.813 -18.352 -6.602 1.00 41.20 C ATOM 0 H MET A 39 -6.846 -18.782 -1.729 1.00 12.21 H new ATOM 0 HA MET A 39 -9.086 -20.394 -1.211 1.00 25.22 H new ATOM 0 HB2 MET A 39 -10.112 -19.151 -2.912 1.00 55.22 H new ATOM 0 HB3 MET A 39 -8.888 -18.057 -2.298 1.00 55.22 H new ATOM 0 HG2 MET A 39 -7.381 -18.701 -4.167 1.00 40.21 H new ATOM 0 HG3 MET A 39 -8.614 -19.783 -4.784 1.00 40.21 H new ATOM 0 HE1 MET A 39 -10.297 -17.640 -7.271 1.00 41.20 H new ATOM 0 HE2 MET A 39 -8.985 -18.834 -7.122 1.00 41.20 H new ATOM 0 HE3 MET A 39 -10.536 -19.107 -6.292 1.00 41.20 H new ATOM 549 N LEU A 40 -7.069 -21.493 -3.522 1.00 15.51 N ATOM 550 CA LEU A 40 -6.778 -22.623 -4.397 1.00 55.11 C ATOM 551 C LEU A 40 -6.726 -23.925 -3.606 1.00 23.12 C ATOM 552 O LEU A 40 -7.341 -24.922 -3.986 1.00 50.21 O ATOM 553 CB LEU A 40 -5.451 -22.401 -5.124 1.00 41.35 C ATOM 554 CG LEU A 40 -4.983 -23.541 -6.030 1.00 44.11 C ATOM 555 CD1 LEU A 40 -4.506 -22.997 -7.369 1.00 65.20 C ATOM 556 CD2 LEU A 40 -3.879 -24.341 -5.354 1.00 31.14 C ATOM 0 H LEU A 40 -6.302 -20.829 -3.421 1.00 15.51 H new ATOM 0 HA LEU A 40 -7.580 -22.698 -5.132 1.00 55.11 H new ATOM 0 HB2 LEU A 40 -5.537 -21.497 -5.726 1.00 41.35 H new ATOM 0 HB3 LEU A 40 -4.678 -22.215 -4.378 1.00 41.35 H new ATOM 0 HG LEU A 40 -5.828 -24.206 -6.211 1.00 44.11 H new ATOM 0 HD11 LEU A 40 -4.177 -23.822 -8.001 1.00 65.20 H new ATOM 0 HD12 LEU A 40 -5.324 -22.469 -7.859 1.00 65.20 H new ATOM 0 HD13 LEU A 40 -3.675 -22.310 -7.208 1.00 65.20 H new ATOM 0 HD21 LEU A 40 -3.558 -25.148 -6.013 1.00 31.14 H new ATOM 0 HD22 LEU A 40 -3.033 -23.687 -5.143 1.00 31.14 H new ATOM 0 HD23 LEU A 40 -4.254 -24.762 -4.421 1.00 31.14 H new ATOM 567 N LYS A 41 -5.989 -23.911 -2.500 1.00 10.25 N ATOM 568 CA LYS A 41 -5.858 -25.088 -1.650 1.00 52.02 C ATOM 569 C LYS A 41 -7.120 -25.303 -0.820 1.00 11.40 C ATOM 570 O LYS A 41 -7.834 -26.290 -1.000 1.00 4.22 O ATOM 571 CB LYS A 41 -4.646 -24.945 -0.728 1.00 42.23 C ATOM 572 CG LYS A 41 -3.340 -24.715 -1.470 1.00 32.05 C ATOM 573 CD LYS A 41 -2.230 -24.286 -0.526 1.00 20.34 C ATOM 574 CE LYS A 41 -1.774 -25.437 0.357 1.00 1.14 C ATOM 575 NZ LYS A 41 -2.641 -25.592 1.559 1.00 42.43 N ATOM 0 H LYS A 41 -5.472 -23.095 -2.171 1.00 10.25 H new ATOM 0 HA LYS A 41 -5.716 -25.956 -2.294 1.00 52.02 H new ATOM 0 HB2 LYS A 41 -4.817 -24.114 -0.044 1.00 42.23 H new ATOM 0 HB3 LYS A 41 -4.555 -25.845 -0.120 1.00 42.23 H new ATOM 0 HG2 LYS A 41 -3.047 -25.630 -1.985 1.00 32.05 H new ATOM 0 HG3 LYS A 41 -3.484 -23.951 -2.234 1.00 32.05 H new ATOM 0 HD2 LYS A 41 -1.384 -23.912 -1.103 1.00 20.34 H new ATOM 0 HD3 LYS A 41 -2.579 -23.463 0.098 1.00 20.34 H new ATOM 0 HE2 LYS A 41 -1.783 -26.362 -0.219 1.00 1.14 H new ATOM 0 HE3 LYS A 41 -0.744 -25.268 0.671 1.00 1.14 H new ATOM 0 HZ1 LYS A 41 -2.046 -25.664 2.409 1.00 42.43 H new ATOM 0 HZ2 LYS A 41 -3.268 -24.767 1.644 1.00 42.43 H new ATOM 0 HZ3 LYS A 41 -3.215 -26.454 1.464 1.00 42.43 H new ATOM 585 N LYS A 42 -7.390 -24.372 0.088 1.00 33.12 N ATOM 586 CA LYS A 42 -8.566 -24.457 0.945 1.00 34.25 C ATOM 587 C LYS A 42 -8.576 -25.766 1.728 1.00 71.20 C ATOM 588 O LYS A 42 -9.148 -26.762 1.284 1.00 22.24 O ATOM 589 CB LYS A 42 -9.842 -24.342 0.107 1.00 1.51 C ATOM 590 CG LYS A 42 -10.245 -22.908 -0.193 1.00 42.03 C ATOM 591 CD LYS A 42 -11.090 -22.320 0.924 1.00 24.11 C ATOM 592 CE LYS A 42 -10.984 -20.804 0.963 1.00 3.04 C ATOM 593 NZ LYS A 42 -9.664 -20.353 1.485 1.00 22.14 N ATOM 0 H LYS A 42 -6.810 -23.549 0.250 1.00 33.12 H new ATOM 0 HA LYS A 42 -8.528 -23.630 1.654 1.00 34.25 H new ATOM 0 HB2 LYS A 42 -9.699 -24.875 -0.833 1.00 1.51 H new ATOM 0 HB3 LYS A 42 -10.658 -24.838 0.633 1.00 1.51 H new ATOM 0 HG2 LYS A 42 -9.351 -22.300 -0.333 1.00 42.03 H new ATOM 0 HG3 LYS A 42 -10.803 -22.874 -1.129 1.00 42.03 H new ATOM 0 HD2 LYS A 42 -12.132 -22.610 0.785 1.00 24.11 H new ATOM 0 HD3 LYS A 42 -10.769 -22.733 1.880 1.00 24.11 H new ATOM 0 HE2 LYS A 42 -11.134 -20.404 -0.040 1.00 3.04 H new ATOM 0 HE3 LYS A 42 -11.779 -20.400 1.590 1.00 3.04 H new ATOM 0 HZ1 LYS A 42 -9.311 -19.566 0.904 1.00 22.14 H new ATOM 0 HZ2 LYS A 42 -9.770 -20.036 2.470 1.00 22.14 H new ATOM 0 HZ3 LYS A 42 -8.987 -21.142 1.446 1.00 22.14 H new ATOM 603 N LYS A 43 -7.941 -25.757 2.895 1.00 51.44 N ATOM 604 CA LYS A 43 -7.878 -26.941 3.742 1.00 61.43 C ATOM 605 C LYS A 43 -8.673 -26.735 5.028 1.00 54.03 C ATOM 606 O LYS A 43 -8.952 -27.687 5.756 1.00 64.31 O ATOM 607 CB LYS A 43 -6.424 -27.278 4.078 1.00 41.44 C ATOM 608 CG LYS A 43 -5.734 -26.219 4.921 1.00 73.43 C ATOM 609 CD LYS A 43 -4.226 -26.403 4.923 1.00 70.30 C ATOM 610 CE LYS A 43 -3.811 -27.600 5.766 1.00 3.25 C ATOM 611 NZ LYS A 43 -4.120 -27.395 7.209 1.00 12.31 N ATOM 0 H LYS A 43 -7.462 -24.941 3.276 1.00 51.44 H new ATOM 0 HA LYS A 43 -8.319 -27.772 3.192 1.00 61.43 H new ATOM 0 HB2 LYS A 43 -6.394 -28.230 4.609 1.00 41.44 H new ATOM 0 HB3 LYS A 43 -5.867 -27.412 3.151 1.00 41.44 H new ATOM 0 HG2 LYS A 43 -5.980 -25.229 4.536 1.00 73.43 H new ATOM 0 HG3 LYS A 43 -6.108 -26.266 5.944 1.00 73.43 H new ATOM 0 HD2 LYS A 43 -3.874 -26.537 3.900 1.00 70.30 H new ATOM 0 HD3 LYS A 43 -3.749 -25.502 5.309 1.00 70.30 H new ATOM 0 HE2 LYS A 43 -4.324 -28.492 5.408 1.00 3.25 H new ATOM 0 HE3 LYS A 43 -2.742 -27.777 5.645 1.00 3.25 H new ATOM 0 HZ1 LYS A 43 -3.555 -28.053 7.782 1.00 12.31 H new ATOM 0 HZ2 LYS A 43 -3.890 -26.417 7.478 1.00 12.31 H new ATOM 0 HZ3 LYS A 43 -5.131 -27.571 7.376 1.00 12.31 H new TER 621 LYS A 43