USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 377 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 36 THR OG1 : rot 180:sc= 0.253 USER MOD Set 1.2: A 40 LYS NZ :NH3+ -166:sc= 0.989 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -114:sc= -0.113 (180deg=-2.18!) USER MOD Single : A 12 ASN : amide:sc= -0.0309 K(o=-0.031,f=-1.7) USER MOD Single : A 13 SER OG : rot 78:sc= 0.269 USER MOD Single : A 15 GLN : amide:sc= -0.783 K(o=-0.78,f=-3!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 157:sc= -0.572 (180deg=-2.87) USER MOD Single : A 43 LYS NZ :NH3+ 157:sc= -0.369 (180deg=-1.52!) USER MOD Single : A 44 LYS NZ :NH3+ -163:sc= -0.0822 (180deg=-0.473) USER MOD Single : A 46 THR OG1 : rot -1:sc= 1.07 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -151:sc= -0.069 (180deg=-0.441) USER MOD Single : A 50 SER OG : rot -64:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.091 -0.030 -3.860 1.00 0.00 N ATOM 2 CA ALA A 1 3.052 -0.656 -4.813 1.00 0.00 C ATOM 3 C ALA A 1 2.778 -0.166 -6.229 1.00 0.00 C ATOM 4 O ALA A 1 3.678 0.325 -6.911 1.00 0.00 O ATOM 5 CB ALA A 1 2.947 -2.184 -4.769 1.00 0.00 C ATOM 0 H1 ALA A 1 2.286 -0.370 -2.897 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.197 1.004 -3.890 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.119 -0.287 -4.128 1.00 0.00 H new ATOM 0 HA ALA A 1 4.061 -0.367 -4.517 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.658 -2.618 -5.473 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.173 -2.535 -3.762 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.936 -2.487 -5.041 1.00 0.00 H new ATOM 13 N GLU A 2 1.530 -0.305 -6.670 1.00 0.00 N ATOM 14 CA GLU A 2 1.137 0.121 -8.010 1.00 0.00 C ATOM 15 C GLU A 2 1.617 1.542 -8.283 1.00 0.00 C ATOM 16 O GLU A 2 1.845 2.320 -7.355 1.00 0.00 O ATOM 17 CB GLU A 2 -0.381 0.049 -8.155 1.00 0.00 C ATOM 18 CG GLU A 2 -0.910 -1.327 -7.757 1.00 0.00 C ATOM 19 CD GLU A 2 -2.236 -1.602 -8.453 1.00 0.00 C ATOM 20 OE1 GLU A 2 -2.227 -1.842 -9.679 1.00 0.00 O ATOM 21 OE2 GLU A 2 -3.284 -1.576 -7.773 1.00 0.00 O ATOM 0 H GLU A 2 0.773 -0.710 -6.118 1.00 0.00 H new ATOM 0 HA GLU A 2 1.600 -0.548 -8.736 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.845 0.814 -7.532 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.661 0.265 -9.186 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.184 -2.095 -8.025 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.041 -1.375 -6.676 1.00 0.00 H new ATOM 28 N GLY A 3 1.771 1.876 -9.561 1.00 0.00 N ATOM 29 CA GLY A 3 2.224 3.204 -9.959 1.00 0.00 C ATOM 30 C GLY A 3 3.528 3.563 -9.257 1.00 0.00 C ATOM 31 O GLY A 3 4.038 2.794 -8.442 1.00 0.00 O ATOM 0 H GLY A 3 1.588 1.243 -10.340 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.366 3.236 -11.039 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.460 3.942 -9.716 1.00 0.00 H new ATOM 35 N ASP A 4 4.063 4.737 -9.577 1.00 0.00 N ATOM 36 CA ASP A 4 5.309 5.199 -8.975 1.00 0.00 C ATOM 37 C ASP A 4 5.063 5.660 -7.547 1.00 0.00 C ATOM 38 O ASP A 4 5.666 5.151 -6.604 1.00 0.00 O ATOM 39 CB ASP A 4 5.897 6.342 -9.797 1.00 0.00 C ATOM 40 CG ASP A 4 7.417 6.252 -9.808 1.00 0.00 C ATOM 41 OD1 ASP A 4 8.019 6.211 -8.714 1.00 0.00 O ATOM 42 OD2 ASP A 4 8.004 6.222 -10.911 1.00 0.00 O ATOM 0 H ASP A 4 3.654 5.386 -10.249 1.00 0.00 H new ATOM 0 HA ASP A 4 6.018 4.371 -8.961 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.515 6.300 -10.817 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.585 7.299 -9.379 1.00 0.00 H new ATOM 47 N ASP A 5 4.170 6.629 -7.400 1.00 0.00 N ATOM 48 CA ASP A 5 3.833 7.169 -6.087 1.00 0.00 C ATOM 49 C ASP A 5 5.078 7.727 -5.407 1.00 0.00 C ATOM 50 O ASP A 5 5.854 6.981 -4.811 1.00 0.00 O ATOM 51 CB ASP A 5 3.213 6.075 -5.222 1.00 0.00 C ATOM 52 CG ASP A 5 2.646 6.673 -3.942 1.00 0.00 C ATOM 53 OD1 ASP A 5 1.482 7.127 -3.962 1.00 0.00 O ATOM 54 OD2 ASP A 5 3.365 6.686 -2.921 1.00 0.00 O ATOM 0 H ASP A 5 3.664 7.059 -8.174 1.00 0.00 H new ATOM 0 HA ASP A 5 3.113 7.978 -6.214 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.423 5.568 -5.776 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.965 5.324 -4.979 1.00 0.00 H new ATOM 59 N PRO A 6 5.286 9.052 -5.487 1.00 0.00 N ATOM 60 CA PRO A 6 6.443 9.712 -4.878 1.00 0.00 C ATOM 61 C PRO A 6 6.217 10.045 -3.405 1.00 0.00 C ATOM 62 O PRO A 6 7.023 10.743 -2.790 1.00 0.00 O ATOM 63 CB PRO A 6 6.603 10.983 -5.700 1.00 0.00 C ATOM 64 CG PRO A 6 5.249 11.279 -6.271 1.00 0.00 C ATOM 65 CD PRO A 6 4.416 10.018 -6.176 1.00 0.00 C ATOM 0 HA PRO A 6 7.326 9.073 -4.887 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.953 11.808 -5.079 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.339 10.845 -6.492 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.773 12.092 -5.723 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.335 11.602 -7.309 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.496 10.191 -5.618 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.127 9.658 -7.163 1.00 0.00 H new ATOM 73 N ALA A 7 5.119 9.546 -2.841 1.00 0.00 N ATOM 74 CA ALA A 7 4.800 9.799 -1.440 1.00 0.00 C ATOM 75 C ALA A 7 5.614 8.877 -0.543 1.00 0.00 C ATOM 76 O ALA A 7 6.489 9.328 0.199 1.00 0.00 O ATOM 77 CB ALA A 7 3.309 9.582 -1.196 1.00 0.00 C ATOM 0 H ALA A 7 4.438 8.966 -3.332 1.00 0.00 H new ATOM 0 HA ALA A 7 5.051 10.833 -1.203 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.080 9.773 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.735 10.264 -1.823 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.046 8.554 -1.443 1.00 0.00 H new ATOM 83 N LYS A 8 5.323 7.583 -0.616 1.00 0.00 N ATOM 84 CA LYS A 8 6.022 6.588 0.182 1.00 0.00 C ATOM 85 C LYS A 8 7.470 6.465 -0.275 1.00 0.00 C ATOM 86 O LYS A 8 8.357 6.144 0.515 1.00 0.00 O ATOM 87 CB LYS A 8 5.314 5.245 0.045 1.00 0.00 C ATOM 88 CG LYS A 8 5.458 4.677 -1.371 1.00 0.00 C ATOM 89 CD LYS A 8 4.646 3.382 -1.560 1.00 0.00 C ATOM 90 CE LYS A 8 3.290 3.406 -0.833 1.00 0.00 C ATOM 91 NZ LYS A 8 2.523 4.652 -1.129 1.00 0.00 N ATOM 0 H LYS A 8 4.601 7.198 -1.226 1.00 0.00 H new ATOM 0 HA LYS A 8 6.016 6.897 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.728 4.539 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.257 5.363 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.127 5.421 -2.095 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.510 4.478 -1.576 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.478 3.218 -2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.231 2.537 -1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.702 2.538 -1.132 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.453 3.326 0.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.432 5.218 -0.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.025 5.205 -1.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.577 4.402 -1.480 1.00 0.00 H new ATOM 105 N ALA A 9 7.699 6.718 -1.560 1.00 0.00 N ATOM 106 CA ALA A 9 9.038 6.633 -2.143 1.00 0.00 C ATOM 107 C ALA A 9 10.063 7.331 -1.255 1.00 0.00 C ATOM 108 O ALA A 9 10.954 6.688 -0.700 1.00 0.00 O ATOM 109 CB ALA A 9 9.040 7.265 -3.531 1.00 0.00 C ATOM 0 H ALA A 9 6.971 6.985 -2.223 1.00 0.00 H new ATOM 0 HA ALA A 9 9.312 5.581 -2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 9 10.040 7.198 -3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.334 6.737 -4.172 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.747 8.312 -3.454 1.00 0.00 H new ATOM 115 N ALA A 10 9.934 8.649 -1.124 1.00 0.00 N ATOM 116 CA ALA A 10 10.855 9.435 -0.302 1.00 0.00 C ATOM 117 C ALA A 10 11.043 8.785 1.065 1.00 0.00 C ATOM 118 O ALA A 10 12.147 8.770 1.609 1.00 0.00 O ATOM 119 CB ALA A 10 10.321 10.854 -0.129 1.00 0.00 C ATOM 0 H ALA A 10 9.201 9.196 -1.576 1.00 0.00 H new ATOM 0 HA ALA A 10 11.820 9.473 -0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.013 11.431 0.484 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.221 11.327 -1.106 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.347 10.819 0.359 1.00 0.00 H new ATOM 125 N PHE A 11 9.957 8.252 1.615 1.00 0.00 N ATOM 126 CA PHE A 11 10.001 7.601 2.920 1.00 0.00 C ATOM 127 C PHE A 11 10.803 6.308 2.841 1.00 0.00 C ATOM 128 O PHE A 11 11.533 5.961 3.770 1.00 0.00 O ATOM 129 CB PHE A 11 8.583 7.305 3.404 1.00 0.00 C ATOM 130 CG PHE A 11 8.509 7.086 4.903 1.00 0.00 C ATOM 131 CD1 PHE A 11 9.099 5.961 5.462 1.00 0.00 C ATOM 132 CD2 PHE A 11 7.857 8.001 5.726 1.00 0.00 C ATOM 133 CE1 PHE A 11 9.039 5.750 6.830 1.00 0.00 C ATOM 134 CE2 PHE A 11 7.800 7.786 7.094 1.00 0.00 C ATOM 135 CZ PHE A 11 8.390 6.661 7.644 1.00 0.00 C ATOM 0 H PHE A 11 9.036 8.258 1.178 1.00 0.00 H new ATOM 0 HA PHE A 11 10.487 8.272 3.628 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.930 8.133 3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 11 8.207 6.419 2.893 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.606 5.248 4.829 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.396 8.879 5.298 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.499 4.873 7.261 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.295 8.497 7.731 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.344 6.494 8.710 1.00 0.00 H new ATOM 145 N ASN A 12 10.661 5.597 1.727 1.00 0.00 N ATOM 146 CA ASN A 12 11.370 4.337 1.522 1.00 0.00 C ATOM 147 C ASN A 12 12.826 4.592 1.151 1.00 0.00 C ATOM 148 O ASN A 12 13.736 3.991 1.722 1.00 0.00 O ATOM 149 CB ASN A 12 10.687 3.529 0.422 1.00 0.00 C ATOM 150 CG ASN A 12 11.353 2.167 0.277 1.00 0.00 C ATOM 151 OD1 ASN A 12 12.050 1.706 1.180 1.00 0.00 O ATOM 152 ND2 ASN A 12 11.138 1.521 -0.864 1.00 0.00 N ATOM 0 H ASN A 12 10.060 5.872 0.950 1.00 0.00 H new ATOM 0 HA ASN A 12 11.345 3.771 2.453 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.630 3.402 0.657 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.740 4.070 -0.523 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.558 0.604 -1.018 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.553 1.942 -1.586 1.00 0.00 H new ATOM 159 N SER A 13 13.042 5.483 0.188 1.00 0.00 N ATOM 160 CA SER A 13 14.389 5.814 -0.264 1.00 0.00 C ATOM 161 C SER A 13 15.196 6.433 0.871 1.00 0.00 C ATOM 162 O SER A 13 16.415 6.277 0.935 1.00 0.00 O ATOM 163 CB SER A 13 14.317 6.782 -1.441 1.00 0.00 C ATOM 164 OG SER A 13 13.008 6.810 -1.984 1.00 0.00 O ATOM 0 H SER A 13 12.300 5.989 -0.295 1.00 0.00 H new ATOM 0 HA SER A 13 14.886 4.898 -0.583 1.00 0.00 H new ATOM 0 HB2 SER A 13 14.603 7.782 -1.115 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.029 6.482 -2.210 1.00 0.00 H new ATOM 0 HG SER A 13 12.428 7.354 -1.411 1.00 0.00 H new ATOM 170 N LEU A 14 14.509 7.138 1.762 1.00 0.00 N ATOM 171 CA LEU A 14 15.157 7.786 2.899 1.00 0.00 C ATOM 172 C LEU A 14 16.017 6.776 3.661 1.00 0.00 C ATOM 173 O LEU A 14 17.127 7.083 4.089 1.00 0.00 O ATOM 174 CB LEU A 14 14.079 8.400 3.809 1.00 0.00 C ATOM 175 CG LEU A 14 14.639 9.009 5.121 1.00 0.00 C ATOM 176 CD1 LEU A 14 14.712 7.954 6.233 1.00 0.00 C ATOM 177 CD2 LEU A 14 16.021 9.697 4.974 1.00 0.00 C ATOM 0 H LEU A 14 13.499 7.277 1.720 1.00 0.00 H new ATOM 0 HA LEU A 14 15.814 8.582 2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.549 9.176 3.256 1.00 0.00 H new ATOM 0 HB3 LEU A 14 13.348 7.632 4.059 1.00 0.00 H new ATOM 0 HG LEU A 14 13.929 9.792 5.387 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.108 8.409 7.141 1.00 0.00 H new ATOM 0 HD12 LEU A 14 13.714 7.562 6.429 1.00 0.00 H new ATOM 0 HD13 LEU A 14 15.366 7.140 5.920 1.00 0.00 H new ATOM 0 HD21 LEU A 14 16.335 10.094 5.940 1.00 0.00 H new ATOM 0 HD22 LEU A 14 16.754 8.970 4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 14 15.947 10.512 4.254 1.00 0.00 H new ATOM 189 N GLN A 15 15.501 5.563 3.821 1.00 0.00 N ATOM 190 CA GLN A 15 16.220 4.510 4.532 1.00 0.00 C ATOM 191 C GLN A 15 17.388 3.979 3.707 1.00 0.00 C ATOM 192 O GLN A 15 18.434 3.629 4.255 1.00 0.00 O ATOM 193 CB GLN A 15 15.265 3.368 4.865 1.00 0.00 C ATOM 194 CG GLN A 15 15.951 2.308 5.719 1.00 0.00 C ATOM 195 CD GLN A 15 16.418 2.911 7.036 1.00 0.00 C ATOM 196 OE1 GLN A 15 16.018 4.018 7.400 1.00 0.00 O ATOM 197 NE2 GLN A 15 17.268 2.184 7.752 1.00 0.00 N ATOM 0 H GLN A 15 14.586 5.283 3.468 1.00 0.00 H new ATOM 0 HA GLN A 15 16.621 4.936 5.452 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.396 3.759 5.395 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.899 2.916 3.943 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.263 1.485 5.912 1.00 0.00 H new ATOM 0 HG3 GLN A 15 16.802 1.892 5.180 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.572 1.272 7.411 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.617 2.538 8.643 1.00 0.00 H new ATOM 206 N ALA A 16 17.206 3.905 2.392 1.00 0.00 N ATOM 207 CA ALA A 16 18.250 3.397 1.504 1.00 0.00 C ATOM 208 C ALA A 16 18.913 4.527 0.730 1.00 0.00 C ATOM 209 O ALA A 16 19.464 4.311 -0.350 1.00 0.00 O ATOM 210 CB ALA A 16 17.649 2.396 0.528 1.00 0.00 C ATOM 0 H ALA A 16 16.349 4.189 1.918 1.00 0.00 H new ATOM 0 HA ALA A 16 19.009 2.910 2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 16 18.429 2.019 -0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 16 17.210 1.566 1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 16 16.876 2.885 -0.065 1.00 0.00 H new ATOM 216 N SER A 17 18.857 5.731 1.279 1.00 0.00 N ATOM 217 CA SER A 17 19.455 6.895 0.629 1.00 0.00 C ATOM 218 C SER A 17 20.650 7.409 1.426 1.00 0.00 C ATOM 219 O SER A 17 21.655 7.827 0.852 1.00 0.00 O ATOM 220 CB SER A 17 18.416 8.001 0.486 1.00 0.00 C ATOM 221 OG SER A 17 19.051 9.239 0.202 1.00 0.00 O ATOM 0 H SER A 17 18.405 5.931 2.171 1.00 0.00 H new ATOM 0 HA SER A 17 19.803 6.594 -0.359 1.00 0.00 H new ATOM 0 HB2 SER A 17 17.717 7.752 -0.312 1.00 0.00 H new ATOM 0 HB3 SER A 17 17.835 8.085 1.404 1.00 0.00 H new ATOM 0 HG SER A 17 18.373 9.941 0.111 1.00 0.00 H new ATOM 227 N ALA A 18 20.533 7.383 2.750 1.00 0.00 N ATOM 228 CA ALA A 18 21.601 7.856 3.626 1.00 0.00 C ATOM 229 C ALA A 18 22.760 6.866 3.663 1.00 0.00 C ATOM 230 O ALA A 18 23.892 7.237 3.974 1.00 0.00 O ATOM 231 CB ALA A 18 21.057 8.071 5.035 1.00 0.00 C ATOM 0 H ALA A 18 19.708 7.039 3.241 1.00 0.00 H new ATOM 0 HA ALA A 18 21.973 8.801 3.231 1.00 0.00 H new ATOM 0 HB1 ALA A 18 21.858 8.424 5.684 1.00 0.00 H new ATOM 0 HB2 ALA A 18 20.259 8.813 5.008 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.665 7.130 5.421 1.00 0.00 H new ATOM 237 N THR A 19 22.478 5.606 3.347 1.00 0.00 N ATOM 238 CA THR A 19 23.510 4.571 3.351 1.00 0.00 C ATOM 239 C THR A 19 23.993 4.291 1.933 1.00 0.00 C ATOM 240 O THR A 19 24.485 3.201 1.642 1.00 0.00 O ATOM 241 CB THR A 19 22.970 3.283 3.976 1.00 0.00 C ATOM 242 OG1 THR A 19 22.057 2.662 3.084 1.00 0.00 O ATOM 243 CG2 THR A 19 22.282 3.553 5.319 1.00 0.00 C ATOM 0 H THR A 19 21.549 5.276 3.086 1.00 0.00 H new ATOM 0 HA THR A 19 24.350 4.930 3.945 1.00 0.00 H new ATOM 0 HB THR A 19 23.815 2.619 4.160 1.00 0.00 H new ATOM 0 HG1 THR A 19 21.715 1.837 3.488 1.00 0.00 H new ATOM 0 HG21 THR A 19 21.911 2.615 5.733 1.00 0.00 H new ATOM 0 HG22 THR A 19 22.997 3.998 6.011 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.448 4.238 5.169 1.00 0.00 H new ATOM 251 N GLU A 20 23.850 5.275 1.054 1.00 0.00 N ATOM 252 CA GLU A 20 24.272 5.127 -0.334 1.00 0.00 C ATOM 253 C GLU A 20 25.744 5.486 -0.508 1.00 0.00 C ATOM 254 O GLU A 20 26.342 5.203 -1.547 1.00 0.00 O ATOM 255 CB GLU A 20 23.411 6.013 -1.231 1.00 0.00 C ATOM 256 CG GLU A 20 22.785 5.214 -2.370 1.00 0.00 C ATOM 257 CD GLU A 20 22.010 4.022 -1.820 1.00 0.00 C ATOM 258 OE1 GLU A 20 21.910 3.895 -0.582 1.00 0.00 O ATOM 259 OE2 GLU A 20 21.504 3.218 -2.631 1.00 0.00 O ATOM 0 H GLU A 20 23.445 6.184 1.277 1.00 0.00 H new ATOM 0 HA GLU A 20 24.145 4.083 -0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 20 22.625 6.479 -0.637 1.00 0.00 H new ATOM 0 HB3 GLU A 20 24.020 6.818 -1.642 1.00 0.00 H new ATOM 0 HG2 GLU A 20 22.118 5.854 -2.948 1.00 0.00 H new ATOM 0 HG3 GLU A 20 23.563 4.867 -3.050 1.00 0.00 H new ATOM 266 N TYR A 21 26.323 6.113 0.506 1.00 0.00 N ATOM 267 CA TYR A 21 27.727 6.518 0.460 1.00 0.00 C ATOM 268 C TYR A 21 28.584 5.651 1.379 1.00 0.00 C ATOM 269 O TYR A 21 29.805 5.598 1.228 1.00 0.00 O ATOM 270 CB TYR A 21 27.857 7.982 0.869 1.00 0.00 C ATOM 271 CG TYR A 21 27.315 8.935 -0.172 1.00 0.00 C ATOM 272 CD1 TYR A 21 28.089 9.283 -1.267 1.00 0.00 C ATOM 273 CD2 TYR A 21 26.040 9.464 -0.035 1.00 0.00 C ATOM 274 CE1 TYR A 21 27.591 10.157 -2.220 1.00 0.00 C ATOM 275 CE2 TYR A 21 25.546 10.338 -0.990 1.00 0.00 C ATOM 276 CZ TYR A 21 26.323 10.680 -2.076 1.00 0.00 C ATOM 277 OH TYR A 21 25.829 11.548 -3.023 1.00 0.00 O ATOM 0 H TYR A 21 25.844 6.354 1.374 1.00 0.00 H new ATOM 0 HA TYR A 21 28.083 6.388 -0.562 1.00 0.00 H new ATOM 0 HB2 TYR A 21 27.328 8.140 1.809 1.00 0.00 H new ATOM 0 HB3 TYR A 21 28.907 8.211 1.052 1.00 0.00 H new ATOM 0 HD1 TYR A 21 29.082 8.873 -1.378 1.00 0.00 H new ATOM 0 HD2 TYR A 21 25.432 9.195 0.816 1.00 0.00 H new ATOM 0 HE1 TYR A 21 28.194 10.428 -3.074 1.00 0.00 H new ATOM 0 HE2 TYR A 21 24.554 10.751 -0.884 1.00 0.00 H new ATOM 0 HH TYR A 21 24.922 11.823 -2.773 1.00 0.00 H new ATOM 287 N ILE A 22 27.949 4.974 2.332 1.00 0.00 N ATOM 288 CA ILE A 22 28.668 4.115 3.267 1.00 0.00 C ATOM 289 C ILE A 22 28.734 2.697 2.717 1.00 0.00 C ATOM 290 O ILE A 22 27.984 1.816 3.138 1.00 0.00 O ATOM 291 CB ILE A 22 27.972 4.097 4.630 1.00 0.00 C ATOM 292 CG1 ILE A 22 27.759 5.530 5.205 1.00 0.00 C ATOM 293 CG2 ILE A 22 28.745 3.204 5.620 1.00 0.00 C ATOM 294 CD1 ILE A 22 27.319 5.489 6.670 1.00 0.00 C ATOM 0 H ILE A 22 26.940 5.004 2.477 1.00 0.00 H new ATOM 0 HA ILE A 22 29.676 4.510 3.391 1.00 0.00 H new ATOM 0 HB ILE A 22 26.979 3.671 4.484 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.685 6.099 5.118 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.007 6.052 4.613 1.00 0.00 H new ATOM 0 HG21 ILE A 22 28.236 3.203 6.584 1.00 0.00 H new ATOM 0 HG22 ILE A 22 28.790 2.186 5.233 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.757 3.590 5.745 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.180 6.506 7.037 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.380 4.942 6.753 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.083 4.990 7.266 1.00 0.00 H new ATOM 306 N GLY A 23 29.637 2.493 1.779 1.00 0.00 N ATOM 307 CA GLY A 23 29.823 1.187 1.154 1.00 0.00 C ATOM 308 C GLY A 23 30.780 1.284 -0.028 1.00 0.00 C ATOM 309 O GLY A 23 31.727 0.505 -0.139 1.00 0.00 O ATOM 0 H GLY A 23 30.261 3.218 1.426 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.213 0.481 1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.861 0.799 0.818 1.00 0.00 H new ATOM 313 N TYR A 24 30.524 2.243 -0.911 1.00 0.00 N ATOM 314 CA TYR A 24 31.357 2.446 -2.091 1.00 0.00 C ATOM 315 C TYR A 24 32.637 3.187 -1.723 1.00 0.00 C ATOM 316 O TYR A 24 33.649 3.077 -2.417 1.00 0.00 O ATOM 317 CB TYR A 24 30.582 3.235 -3.141 1.00 0.00 C ATOM 318 CG TYR A 24 29.186 2.685 -3.368 1.00 0.00 C ATOM 319 CD1 TYR A 24 29.015 1.517 -4.100 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.072 3.338 -2.849 1.00 0.00 C ATOM 321 CE1 TYR A 24 27.744 1.008 -4.310 1.00 0.00 C ATOM 322 CE2 TYR A 24 26.805 2.822 -3.063 1.00 0.00 C ATOM 323 CZ TYR A 24 26.647 1.662 -3.792 1.00 0.00 C ATOM 324 OH TYR A 24 25.386 1.154 -4.001 1.00 0.00 O ATOM 0 H TYR A 24 29.743 2.894 -0.831 1.00 0.00 H new ATOM 0 HA TYR A 24 31.627 1.472 -2.499 1.00 0.00 H new ATOM 0 HB2 TYR A 24 30.512 4.277 -2.829 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.132 3.220 -4.082 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.875 1.005 -4.506 1.00 0.00 H new ATOM 0 HD2 TYR A 24 28.196 4.247 -2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.613 0.100 -4.879 1.00 0.00 H new ATOM 0 HE2 TYR A 24 25.941 3.328 -2.659 1.00 0.00 H new ATOM 0 HH TYR A 24 24.724 1.733 -3.569 1.00 0.00 H new ATOM 334 N ALA A 25 32.590 3.942 -0.630 1.00 0.00 N ATOM 335 CA ALA A 25 33.748 4.702 -0.171 1.00 0.00 C ATOM 336 C ALA A 25 34.793 3.771 0.432 1.00 0.00 C ATOM 337 O ALA A 25 35.979 4.096 0.468 1.00 0.00 O ATOM 338 CB ALA A 25 33.317 5.735 0.864 1.00 0.00 C ATOM 0 H ALA A 25 31.761 4.044 -0.045 1.00 0.00 H new ATOM 0 HA ALA A 25 34.188 5.214 -1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 25 34.188 6.298 1.201 1.00 0.00 H new ATOM 0 HB2 ALA A 25 32.594 6.418 0.417 1.00 0.00 H new ATOM 0 HB3 ALA A 25 32.860 5.229 1.715 1.00 0.00 H new ATOM 344 N TRP A 26 34.347 2.613 0.909 1.00 0.00 N ATOM 345 CA TRP A 26 35.249 1.638 1.515 1.00 0.00 C ATOM 346 C TRP A 26 36.151 1.021 0.455 1.00 0.00 C ATOM 347 O TRP A 26 37.340 0.803 0.689 1.00 0.00 O ATOM 348 CB TRP A 26 34.450 0.545 2.222 1.00 0.00 C ATOM 349 CG TRP A 26 34.607 0.591 3.710 1.00 0.00 C ATOM 350 CD1 TRP A 26 33.777 1.212 4.602 1.00 0.00 C ATOM 351 CD2 TRP A 26 35.664 -0.007 4.490 1.00 0.00 C ATOM 352 NE1 TRP A 26 34.266 1.026 5.865 1.00 0.00 N ATOM 353 CE2 TRP A 26 35.411 0.290 5.835 1.00 0.00 C ATOM 354 CE3 TRP A 26 36.797 -0.762 4.179 1.00 0.00 C ATOM 355 CZ2 TRP A 26 36.244 -0.141 6.854 1.00 0.00 C ATOM 356 CZ3 TRP A 26 37.637 -1.197 5.196 1.00 0.00 C ATOM 357 CH2 TRP A 26 37.363 -0.889 6.521 1.00 0.00 C ATOM 0 H TRP A 26 33.368 2.327 0.888 1.00 0.00 H new ATOM 0 HA TRP A 26 35.870 2.151 2.249 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.395 0.649 1.968 1.00 0.00 H new ATOM 0 HB3 TRP A 26 34.772 -0.430 1.856 1.00 0.00 H new ATOM 0 HD1 TRP A 26 32.881 1.760 4.350 1.00 0.00 H new ATOM 0 HE1 TRP A 26 33.832 1.389 6.714 1.00 0.00 H new ATOM 0 HE3 TRP A 26 37.019 -1.007 3.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 36.027 0.100 7.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 38.512 -1.781 4.953 1.00 0.00 H new ATOM 0 HH2 TRP A 26 38.027 -1.235 7.299 1.00 0.00 H new ATOM 368 N ALA A 27 35.581 0.743 -0.712 1.00 0.00 N ATOM 369 CA ALA A 27 36.337 0.153 -1.810 1.00 0.00 C ATOM 370 C ALA A 27 37.574 0.990 -2.110 1.00 0.00 C ATOM 371 O ALA A 27 38.671 0.455 -2.273 1.00 0.00 O ATOM 372 CB ALA A 27 35.458 0.055 -3.053 1.00 0.00 C ATOM 0 H ALA A 27 34.598 0.917 -0.922 1.00 0.00 H new ATOM 0 HA ALA A 27 36.655 -0.848 -1.519 1.00 0.00 H new ATOM 0 HB1 ALA A 27 36.030 -0.387 -3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 27 34.591 -0.570 -2.837 1.00 0.00 H new ATOM 0 HB3 ALA A 27 35.124 1.052 -3.342 1.00 0.00 H new ATOM 378 N MET A 28 37.393 2.306 -2.186 1.00 0.00 N ATOM 379 CA MET A 28 38.485 3.216 -2.468 1.00 0.00 C ATOM 380 C MET A 28 39.576 3.074 -1.416 1.00 0.00 C ATOM 381 O MET A 28 40.760 2.987 -1.740 1.00 0.00 O ATOM 382 CB MET A 28 37.942 4.644 -2.480 1.00 0.00 C ATOM 383 CG MET A 28 39.021 5.695 -2.776 1.00 0.00 C ATOM 384 SD MET A 28 38.880 7.130 -1.699 1.00 0.00 S ATOM 385 CE MET A 28 39.165 6.378 -0.088 1.00 0.00 C ATOM 0 H MET A 28 36.491 2.763 -2.054 1.00 0.00 H new ATOM 0 HA MET A 28 38.919 2.980 -3.440 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.153 4.720 -3.229 1.00 0.00 H new ATOM 0 HB3 MET A 28 37.486 4.861 -1.514 1.00 0.00 H new ATOM 0 HG2 MET A 28 40.007 5.246 -2.654 1.00 0.00 H new ATOM 0 HG3 MET A 28 38.942 6.013 -3.816 1.00 0.00 H new ATOM 0 HE1 MET A 28 39.512 7.138 0.612 1.00 0.00 H new ATOM 0 HE2 MET A 28 38.236 5.943 0.280 1.00 0.00 H new ATOM 0 HE3 MET A 28 39.920 5.597 -0.179 1.00 0.00 H new ATOM 395 N VAL A 29 39.165 3.049 -0.151 1.00 0.00 N ATOM 396 CA VAL A 29 40.098 2.914 0.958 1.00 0.00 C ATOM 397 C VAL A 29 40.943 1.661 0.777 1.00 0.00 C ATOM 398 O VAL A 29 42.144 1.666 1.047 1.00 0.00 O ATOM 399 CB VAL A 29 39.322 2.854 2.273 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.258 2.565 3.440 1.00 0.00 C ATOM 401 CG2 VAL A 29 38.567 4.159 2.510 1.00 0.00 C ATOM 0 H VAL A 29 38.187 3.121 0.130 1.00 0.00 H new ATOM 0 HA VAL A 29 40.764 3.777 0.981 1.00 0.00 H new ATOM 0 HB VAL A 29 38.599 2.042 2.203 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.684 2.527 4.366 1.00 0.00 H new ATOM 0 HG12 VAL A 29 40.754 1.607 3.280 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.007 3.354 3.510 1.00 0.00 H new ATOM 0 HG21 VAL A 29 38.020 4.097 3.451 1.00 0.00 H new ATOM 0 HG22 VAL A 29 39.275 4.986 2.555 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.865 4.327 1.693 1.00 0.00 H new ATOM 411 N VAL A 30 40.310 0.590 0.311 1.00 0.00 N ATOM 412 CA VAL A 30 40.996 -0.666 0.084 1.00 0.00 C ATOM 413 C VAL A 30 42.039 -0.501 -1.013 1.00 0.00 C ATOM 414 O VAL A 30 43.041 -1.216 -1.043 1.00 0.00 O ATOM 415 CB VAL A 30 39.977 -1.726 -0.315 1.00 0.00 C ATOM 416 CG1 VAL A 30 40.671 -3.044 -0.609 1.00 0.00 C ATOM 417 CG2 VAL A 30 38.930 -1.903 0.780 1.00 0.00 C ATOM 0 H VAL A 30 39.316 0.572 0.083 1.00 0.00 H new ATOM 0 HA VAL A 30 41.502 -0.975 0.998 1.00 0.00 H new ATOM 0 HB VAL A 30 39.470 -1.394 -1.221 1.00 0.00 H new ATOM 0 HG11 VAL A 30 39.929 -3.791 -0.892 1.00 0.00 H new ATOM 0 HG12 VAL A 30 41.379 -2.908 -1.426 1.00 0.00 H new ATOM 0 HG13 VAL A 30 41.203 -3.381 0.280 1.00 0.00 H new ATOM 0 HG21 VAL A 30 38.211 -2.664 0.476 1.00 0.00 H new ATOM 0 HG22 VAL A 30 39.418 -2.213 1.704 1.00 0.00 H new ATOM 0 HG23 VAL A 30 38.411 -0.958 0.943 1.00 0.00 H new ATOM 427 N VAL A 31 41.797 0.447 -1.915 1.00 0.00 N ATOM 428 CA VAL A 31 42.707 0.713 -3.014 1.00 0.00 C ATOM 429 C VAL A 31 43.888 1.544 -2.532 1.00 0.00 C ATOM 430 O VAL A 31 44.983 1.470 -3.090 1.00 0.00 O ATOM 431 CB VAL A 31 41.957 1.437 -4.126 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.910 1.868 -5.230 1.00 0.00 C ATOM 433 CG2 VAL A 31 40.857 0.543 -4.693 1.00 0.00 C ATOM 0 H VAL A 31 40.971 1.045 -1.901 1.00 0.00 H new ATOM 0 HA VAL A 31 43.093 -0.230 -3.401 1.00 0.00 H new ATOM 0 HB VAL A 31 41.499 2.331 -3.703 1.00 0.00 H new ATOM 0 HG11 VAL A 31 42.352 2.382 -6.012 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.663 2.541 -4.819 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.400 0.990 -5.651 1.00 0.00 H new ATOM 0 HG21 VAL A 31 40.330 1.073 -5.486 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.300 -0.367 -5.097 1.00 0.00 H new ATOM 0 HG23 VAL A 31 40.155 0.284 -3.901 1.00 0.00 H new ATOM 443 N ILE A 32 43.660 2.326 -1.489 1.00 0.00 N ATOM 444 CA ILE A 32 44.708 3.168 -0.921 1.00 0.00 C ATOM 445 C ILE A 32 45.685 2.313 -0.122 1.00 0.00 C ATOM 446 O ILE A 32 46.834 2.701 0.090 1.00 0.00 O ATOM 447 CB ILE A 32 44.098 4.249 -0.029 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.183 5.159 -0.850 1.00 0.00 C ATOM 449 CG2 ILE A 32 45.196 5.067 0.646 1.00 0.00 C ATOM 450 CD1 ILE A 32 42.624 6.307 -0.008 1.00 0.00 C ATOM 0 H ILE A 32 42.759 2.397 -1.016 1.00 0.00 H new ATOM 0 HA ILE A 32 45.247 3.655 -1.734 1.00 0.00 H new ATOM 0 HB ILE A 32 43.504 3.765 0.746 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.737 5.565 -1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.360 4.574 -1.259 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.744 5.832 1.277 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.815 4.411 1.258 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.815 5.543 -0.115 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.979 6.931 -0.626 1.00 0.00 H new ATOM 0 HD12 ILE A 32 42.048 5.901 0.823 1.00 0.00 H new ATOM 0 HD13 ILE A 32 43.447 6.908 0.380 1.00 0.00 H new ATOM 462 N VAL A 33 45.225 1.143 0.315 1.00 0.00 N ATOM 463 CA VAL A 33 46.048 0.229 1.078 1.00 0.00 C ATOM 464 C VAL A 33 47.155 -0.331 0.188 1.00 0.00 C ATOM 465 O VAL A 33 48.336 -0.198 0.497 1.00 0.00 O ATOM 466 CB VAL A 33 45.150 -0.885 1.626 1.00 0.00 C ATOM 467 CG1 VAL A 33 45.961 -2.096 2.060 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.308 -0.365 2.788 1.00 0.00 C ATOM 0 H VAL A 33 44.276 0.810 0.148 1.00 0.00 H new ATOM 0 HA VAL A 33 46.525 0.742 1.913 1.00 0.00 H new ATOM 0 HB VAL A 33 44.487 -1.202 0.821 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.290 -2.865 2.443 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.514 -2.489 1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.662 -1.803 2.842 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.675 -1.168 3.167 1.00 0.00 H new ATOM 0 HG22 VAL A 33 44.964 -0.014 3.584 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.682 0.459 2.444 1.00 0.00 H new ATOM 478 N GLY A 34 46.765 -0.953 -0.920 1.00 0.00 N ATOM 479 CA GLY A 34 47.728 -1.529 -1.857 1.00 0.00 C ATOM 480 C GLY A 34 48.825 -0.527 -2.185 1.00 0.00 C ATOM 481 O GLY A 34 49.950 -0.907 -2.512 1.00 0.00 O ATOM 0 H GLY A 34 45.789 -1.072 -1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.167 -2.429 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.218 -1.829 -2.772 1.00 0.00 H new ATOM 485 N ALA A 35 48.494 0.757 -2.088 1.00 0.00 N ATOM 486 CA ALA A 35 49.457 1.815 -2.367 1.00 0.00 C ATOM 487 C ALA A 35 50.587 1.763 -1.349 1.00 0.00 C ATOM 488 O ALA A 35 51.720 2.147 -1.644 1.00 0.00 O ATOM 489 CB ALA A 35 48.774 3.178 -2.320 1.00 0.00 C ATOM 0 H ALA A 35 47.568 1.089 -1.819 1.00 0.00 H new ATOM 0 HA ALA A 35 49.867 1.665 -3.366 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.505 3.959 -2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.981 3.213 -3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.348 3.337 -1.330 1.00 0.00 H new ATOM 495 N THR A 36 50.274 1.278 -0.151 1.00 0.00 N ATOM 496 CA THR A 36 51.266 1.165 0.911 1.00 0.00 C ATOM 497 C THR A 36 52.300 0.107 0.534 1.00 0.00 C ATOM 498 O THR A 36 53.500 0.298 0.727 1.00 0.00 O ATOM 499 CB THR A 36 50.577 0.840 2.250 1.00 0.00 C ATOM 500 OG1 THR A 36 51.336 1.377 3.321 1.00 0.00 O ATOM 501 CG2 THR A 36 50.382 -0.666 2.463 1.00 0.00 C ATOM 0 H THR A 36 49.341 0.957 0.108 1.00 0.00 H new ATOM 0 HA THR A 36 51.784 2.116 1.033 1.00 0.00 H new ATOM 0 HB THR A 36 49.587 1.295 2.221 1.00 0.00 H new ATOM 0 HG1 THR A 36 50.894 1.170 4.171 1.00 0.00 H new ATOM 0 HG21 THR A 36 49.892 -0.837 3.422 1.00 0.00 H new ATOM 0 HG22 THR A 36 49.763 -1.070 1.662 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.352 -1.163 2.457 1.00 0.00 H new ATOM 509 N ILE A 37 51.819 -1.003 -0.016 1.00 0.00 N ATOM 510 CA ILE A 37 52.684 -2.095 -0.437 1.00 0.00 C ATOM 511 C ILE A 37 53.693 -1.606 -1.468 1.00 0.00 C ATOM 512 O ILE A 37 54.776 -2.175 -1.610 1.00 0.00 O ATOM 513 CB ILE A 37 51.824 -3.208 -1.022 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.790 -3.666 0.003 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.681 -4.382 -1.478 1.00 0.00 C ATOM 516 CD1 ILE A 37 51.450 -4.066 1.321 1.00 0.00 C ATOM 0 H ILE A 37 50.826 -1.169 -0.181 1.00 0.00 H new ATOM 0 HA ILE A 37 53.237 -2.474 0.422 1.00 0.00 H new ATOM 0 HB ILE A 37 51.304 -2.815 -1.896 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.073 -2.864 0.182 1.00 0.00 H new ATOM 0 HG13 ILE A 37 50.230 -4.511 -0.396 1.00 0.00 H new ATOM 0 HG21 ILE A 37 52.040 -5.161 -1.891 1.00 0.00 H new ATOM 0 HG22 ILE A 37 53.382 -4.046 -2.242 1.00 0.00 H new ATOM 0 HG23 ILE A 37 53.235 -4.780 -0.628 1.00 0.00 H new ATOM 0 HD11 ILE A 37 50.685 -4.387 2.028 1.00 0.00 H new ATOM 0 HD12 ILE A 37 52.148 -4.885 1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 37 51.989 -3.212 1.732 1.00 0.00 H new ATOM 528 N GLY A 38 53.335 -0.542 -2.182 1.00 0.00 N ATOM 529 CA GLY A 38 54.212 0.032 -3.197 1.00 0.00 C ATOM 530 C GLY A 38 55.394 0.724 -2.550 1.00 0.00 C ATOM 531 O GLY A 38 56.546 0.348 -2.763 1.00 0.00 O ATOM 0 H GLY A 38 52.442 -0.060 -2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.565 -0.753 -3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.655 0.744 -3.806 1.00 0.00 H new ATOM 535 N ILE A 39 55.097 1.743 -1.760 1.00 0.00 N ATOM 536 CA ILE A 39 56.127 2.501 -1.075 1.00 0.00 C ATOM 537 C ILE A 39 56.945 1.585 -0.172 1.00 0.00 C ATOM 538 O ILE A 39 58.165 1.718 -0.082 1.00 0.00 O ATOM 539 CB ILE A 39 55.490 3.619 -0.260 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.640 4.521 -1.159 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.564 4.428 0.447 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.276 4.796 -0.534 1.00 0.00 C ATOM 0 H ILE A 39 54.146 2.064 -1.578 1.00 0.00 H new ATOM 0 HA ILE A 39 56.795 2.941 -1.815 1.00 0.00 H new ATOM 0 HB ILE A 39 54.837 3.175 0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 39 55.161 5.463 -1.330 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.508 4.048 -2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 39 56.097 5.224 1.027 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.130 3.777 1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.237 4.863 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.696 5.439 -1.196 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.747 3.855 -0.387 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.410 5.291 0.428 1.00 0.00 H new ATOM 554 N LYS A 40 56.270 0.647 0.490 1.00 0.00 N ATOM 555 CA LYS A 40 56.950 -0.295 1.375 1.00 0.00 C ATOM 556 C LYS A 40 58.015 -1.053 0.594 1.00 0.00 C ATOM 557 O LYS A 40 59.156 -1.179 1.036 1.00 0.00 O ATOM 558 CB LYS A 40 55.949 -1.279 1.979 1.00 0.00 C ATOM 559 CG LYS A 40 55.936 -1.225 3.511 1.00 0.00 C ATOM 560 CD LYS A 40 54.881 -0.250 4.052 1.00 0.00 C ATOM 561 CE LYS A 40 55.059 1.185 3.540 1.00 0.00 C ATOM 562 NZ LYS A 40 53.786 1.950 3.654 1.00 0.00 N ATOM 0 H LYS A 40 55.260 0.520 0.431 1.00 0.00 H new ATOM 0 HA LYS A 40 57.422 0.261 2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.951 -1.057 1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 40 56.195 -2.290 1.655 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.742 -2.222 3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.921 -0.927 3.870 1.00 0.00 H new ATOM 0 HD2 LYS A 40 53.890 -0.607 3.773 1.00 0.00 H new ATOM 0 HD3 LYS A 40 54.924 -0.247 5.141 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.841 1.685 4.111 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.386 1.167 2.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 53.855 2.824 3.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 53.000 1.371 3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 53.613 2.189 4.651 1.00 0.00 H new ATOM 576 N LEU A 41 57.627 -1.556 -0.572 1.00 0.00 N ATOM 577 CA LEU A 41 58.536 -2.306 -1.432 1.00 0.00 C ATOM 578 C LEU A 41 59.689 -1.421 -1.898 1.00 0.00 C ATOM 579 O LEU A 41 60.832 -1.869 -1.983 1.00 0.00 O ATOM 580 CB LEU A 41 57.767 -2.840 -2.639 1.00 0.00 C ATOM 581 CG LEU A 41 56.894 -4.039 -2.261 1.00 0.00 C ATOM 582 CD1 LEU A 41 55.830 -4.282 -3.330 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.737 -5.299 -2.056 1.00 0.00 C ATOM 0 H LEU A 41 56.683 -1.457 -0.946 1.00 0.00 H new ATOM 0 HA LEU A 41 58.952 -3.139 -0.865 1.00 0.00 H new ATOM 0 HB2 LEU A 41 57.141 -2.049 -3.052 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.470 -3.132 -3.420 1.00 0.00 H new ATOM 0 HG LEU A 41 56.400 -3.807 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 41 55.218 -5.138 -3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.198 -3.399 -3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 41 56.314 -4.483 -4.286 1.00 0.00 H new ATOM 0 HD21 LEU A 41 57.087 -6.132 -1.789 1.00 0.00 H new ATOM 0 HD22 LEU A 41 58.269 -5.535 -2.978 1.00 0.00 H new ATOM 0 HD23 LEU A 41 58.457 -5.129 -1.255 1.00 0.00 H new ATOM 595 N PHE A 42 59.379 -0.165 -2.206 1.00 0.00 N ATOM 596 CA PHE A 42 60.382 0.789 -2.672 1.00 0.00 C ATOM 597 C PHE A 42 61.550 0.874 -1.698 1.00 0.00 C ATOM 598 O PHE A 42 62.696 1.069 -2.106 1.00 0.00 O ATOM 599 CB PHE A 42 59.747 2.166 -2.826 1.00 0.00 C ATOM 600 CG PHE A 42 60.561 3.092 -3.696 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.686 3.716 -3.183 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.182 3.320 -5.008 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.433 4.566 -3.982 1.00 0.00 C ATOM 604 CE2 PHE A 42 60.928 4.171 -5.807 1.00 0.00 C ATOM 605 CZ PHE A 42 62.054 4.793 -5.294 1.00 0.00 C ATOM 0 H PHE A 42 58.436 0.218 -2.141 1.00 0.00 H new ATOM 0 HA PHE A 42 60.760 0.445 -3.635 1.00 0.00 H new ATOM 0 HB2 PHE A 42 58.751 2.056 -3.254 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.623 2.616 -1.841 1.00 0.00 H new ATOM 0 HD1 PHE A 42 61.981 3.540 -2.159 1.00 0.00 H new ATOM 0 HD2 PHE A 42 59.305 2.834 -5.409 1.00 0.00 H new ATOM 0 HE1 PHE A 42 63.311 5.051 -3.582 1.00 0.00 H new ATOM 0 HE2 PHE A 42 60.631 4.349 -6.830 1.00 0.00 H new ATOM 0 HZ PHE A 42 62.636 5.455 -5.917 1.00 0.00 H new ATOM 615 N LYS A 43 61.255 0.747 -0.411 1.00 0.00 N ATOM 616 CA LYS A 43 62.285 0.834 0.621 1.00 0.00 C ATOM 617 C LYS A 43 63.149 -0.424 0.654 1.00 0.00 C ATOM 618 O LYS A 43 64.372 -0.348 0.532 1.00 0.00 O ATOM 619 CB LYS A 43 61.636 1.050 1.984 1.00 0.00 C ATOM 620 CG LYS A 43 60.926 2.412 2.043 1.00 0.00 C ATOM 621 CD LYS A 43 61.808 3.522 2.645 1.00 0.00 C ATOM 622 CE LYS A 43 61.542 4.885 1.992 1.00 0.00 C ATOM 623 NZ LYS A 43 60.162 4.973 1.430 1.00 0.00 N ATOM 0 H LYS A 43 60.313 0.584 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 43 62.929 1.680 0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 43 60.919 0.253 2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 43 62.394 0.996 2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.622 2.702 1.037 1.00 0.00 H new ATOM 0 HG3 LYS A 43 60.016 2.316 2.636 1.00 0.00 H new ATOM 0 HD2 LYS A 43 61.623 3.591 3.717 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.858 3.259 2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 43 61.685 5.675 2.729 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.269 5.055 1.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 59.880 5.971 1.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.143 4.538 0.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.500 4.471 2.056 1.00 0.00 H new ATOM 637 N LYS A 44 62.512 -1.577 0.838 1.00 0.00 N ATOM 638 CA LYS A 44 63.227 -2.851 0.909 1.00 0.00 C ATOM 639 C LYS A 44 64.235 -2.987 -0.228 1.00 0.00 C ATOM 640 O LYS A 44 65.416 -3.237 0.009 1.00 0.00 O ATOM 641 CB LYS A 44 62.230 -4.010 0.872 1.00 0.00 C ATOM 642 CG LYS A 44 62.924 -5.366 1.018 1.00 0.00 C ATOM 643 CD LYS A 44 63.219 -5.987 -0.372 1.00 0.00 C ATOM 644 CE LYS A 44 61.922 -6.198 -1.163 1.00 0.00 C ATOM 645 NZ LYS A 44 60.889 -6.877 -0.330 1.00 0.00 N ATOM 0 H LYS A 44 61.500 -1.657 0.941 1.00 0.00 H new ATOM 0 HA LYS A 44 63.778 -2.879 1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 44 61.501 -3.887 1.673 1.00 0.00 H new ATOM 0 HB3 LYS A 44 61.678 -3.984 -0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 44 63.855 -5.245 1.572 1.00 0.00 H new ATOM 0 HG3 LYS A 44 62.294 -6.041 1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 44 63.889 -5.334 -0.932 1.00 0.00 H new ATOM 0 HD3 LYS A 44 63.733 -6.940 -0.247 1.00 0.00 H new ATOM 0 HE2 LYS A 44 61.542 -5.236 -1.507 1.00 0.00 H new ATOM 0 HE3 LYS A 44 62.127 -6.795 -2.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 60.145 -7.263 -0.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 61.330 -7.650 0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 60.470 -6.191 0.330 1.00 0.00 H new ATOM 659 N PHE A 45 63.770 -2.817 -1.461 1.00 0.00 N ATOM 660 CA PHE A 45 64.638 -2.918 -2.627 1.00 0.00 C ATOM 661 C PHE A 45 65.879 -2.049 -2.451 1.00 0.00 C ATOM 662 O PHE A 45 66.986 -2.457 -2.806 1.00 0.00 O ATOM 663 CB PHE A 45 63.885 -2.477 -3.877 1.00 0.00 C ATOM 664 CG PHE A 45 63.221 -3.635 -4.609 1.00 0.00 C ATOM 665 CD1 PHE A 45 63.917 -4.339 -5.590 1.00 0.00 C ATOM 666 CD2 PHE A 45 61.915 -3.999 -4.303 1.00 0.00 C ATOM 667 CE1 PHE A 45 63.307 -5.392 -6.253 1.00 0.00 C ATOM 668 CE2 PHE A 45 61.313 -5.053 -4.970 1.00 0.00 C ATOM 669 CZ PHE A 45 62.008 -5.749 -5.943 1.00 0.00 C ATOM 0 H PHE A 45 62.795 -2.608 -1.678 1.00 0.00 H new ATOM 0 HA PHE A 45 64.947 -3.958 -2.734 1.00 0.00 H new ATOM 0 HB2 PHE A 45 63.125 -1.747 -3.598 1.00 0.00 H new ATOM 0 HB3 PHE A 45 64.577 -1.975 -4.554 1.00 0.00 H new ATOM 0 HD1 PHE A 45 64.932 -4.064 -5.834 1.00 0.00 H new ATOM 0 HD2 PHE A 45 61.369 -3.459 -3.544 1.00 0.00 H new ATOM 0 HE1 PHE A 45 63.848 -5.935 -7.014 1.00 0.00 H new ATOM 0 HE2 PHE A 45 60.298 -5.332 -4.730 1.00 0.00 H new ATOM 0 HZ PHE A 45 61.536 -6.571 -6.460 1.00 0.00 H new ATOM 679 N THR A 46 65.694 -0.850 -1.913 1.00 0.00 N ATOM 680 CA THR A 46 66.796 0.074 -1.704 1.00 0.00 C ATOM 681 C THR A 46 67.510 -0.201 -0.382 1.00 0.00 C ATOM 682 O THR A 46 68.583 0.346 -0.128 1.00 0.00 O ATOM 683 CB THR A 46 66.258 1.496 -1.724 1.00 0.00 C ATOM 684 OG1 THR A 46 65.321 1.677 -0.674 1.00 0.00 O ATOM 685 CG2 THR A 46 65.606 1.804 -3.069 1.00 0.00 C ATOM 0 H THR A 46 64.786 -0.496 -1.613 1.00 0.00 H new ATOM 0 HA THR A 46 67.524 -0.061 -2.504 1.00 0.00 H new ATOM 0 HB THR A 46 67.091 2.184 -1.579 1.00 0.00 H new ATOM 0 HG1 THR A 46 65.212 0.835 -0.184 1.00 0.00 H new ATOM 0 HG21 THR A 46 65.227 2.826 -3.064 1.00 0.00 H new ATOM 0 HG22 THR A 46 66.343 1.694 -3.864 1.00 0.00 H new ATOM 0 HG23 THR A 46 64.781 1.112 -3.241 1.00 0.00 H new ATOM 693 N SER A 47 66.917 -1.045 0.461 1.00 0.00 N ATOM 694 CA SER A 47 67.511 -1.374 1.752 1.00 0.00 C ATOM 695 C SER A 47 67.636 -2.885 1.917 1.00 0.00 C ATOM 696 O SER A 47 67.514 -3.407 3.025 1.00 0.00 O ATOM 697 CB SER A 47 66.659 -0.797 2.877 1.00 0.00 C ATOM 698 OG SER A 47 67.132 0.490 3.245 1.00 0.00 O ATOM 0 H SER A 47 66.029 -1.511 0.273 1.00 0.00 H new ATOM 0 HA SER A 47 68.509 -0.938 1.796 1.00 0.00 H new ATOM 0 HB2 SER A 47 65.619 -0.732 2.557 1.00 0.00 H new ATOM 0 HB3 SER A 47 66.686 -1.462 3.740 1.00 0.00 H new ATOM 0 HG SER A 47 66.575 0.849 3.967 1.00 0.00 H new ATOM 704 N LYS A 48 67.878 -3.584 0.810 1.00 0.00 N ATOM 705 CA LYS A 48 68.018 -5.037 0.831 1.00 0.00 C ATOM 706 C LYS A 48 68.930 -5.481 1.967 1.00 0.00 C ATOM 707 O LYS A 48 68.483 -6.123 2.918 1.00 0.00 O ATOM 708 CB LYS A 48 68.598 -5.526 -0.495 1.00 0.00 C ATOM 709 CG LYS A 48 67.523 -6.023 -1.462 1.00 0.00 C ATOM 710 CD LYS A 48 68.121 -6.291 -2.835 1.00 0.00 C ATOM 711 CE LYS A 48 67.708 -7.661 -3.363 1.00 0.00 C ATOM 712 NZ LYS A 48 68.221 -8.754 -2.488 1.00 0.00 N ATOM 0 H LYS A 48 67.981 -3.166 -0.115 1.00 0.00 H new ATOM 0 HA LYS A 48 67.028 -5.467 0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 48 69.156 -4.715 -0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 48 69.307 -6.331 -0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 48 67.069 -6.934 -1.073 1.00 0.00 H new ATOM 0 HG3 LYS A 48 66.729 -5.281 -1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 48 67.797 -5.518 -3.532 1.00 0.00 H new ATOM 0 HD3 LYS A 48 69.208 -6.234 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 48 66.621 -7.718 -3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 48 68.089 -7.793 -4.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 68.375 -9.611 -3.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 69.120 -8.459 -2.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 67.527 -8.955 -1.740 1.00 0.00 H new ATOM 726 N ALA A 49 70.213 -5.135 1.863 1.00 0.00 N ATOM 727 CA ALA A 49 71.195 -5.492 2.872 1.00 0.00 C ATOM 728 C ALA A 49 72.605 -5.306 2.325 1.00 0.00 C ATOM 729 O ALA A 49 72.807 -5.259 1.111 1.00 0.00 O ATOM 730 CB ALA A 49 71.004 -6.938 3.331 1.00 0.00 C ATOM 0 H ALA A 49 70.593 -4.603 1.080 1.00 0.00 H new ATOM 0 HA ALA A 49 71.053 -4.834 3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 49 71.751 -7.182 4.086 1.00 0.00 H new ATOM 0 HB2 ALA A 49 70.007 -7.056 3.755 1.00 0.00 H new ATOM 0 HB3 ALA A 49 71.118 -7.608 2.479 1.00 0.00 H new ATOM 736 N SER A 50 73.575 -5.199 3.226 1.00 0.00 N ATOM 737 CA SER A 50 74.969 -5.016 2.833 1.00 0.00 C ATOM 738 C SER A 50 75.115 -3.782 1.953 1.00 0.00 C ATOM 739 O SER A 50 76.239 -3.521 1.475 1.00 0.00 O ATOM 740 CB SER A 50 75.467 -6.249 2.086 1.00 0.00 C ATOM 741 OG SER A 50 75.148 -6.151 0.705 1.00 0.00 O ATOM 742 OXT SER A 50 74.105 -3.078 1.743 1.00 0.00 O ATOM 0 H SER A 50 73.423 -5.236 4.234 1.00 0.00 H new ATOM 0 HA SER A 50 75.569 -4.877 3.732 1.00 0.00 H new ATOM 0 HB2 SER A 50 76.545 -6.347 2.211 1.00 0.00 H new ATOM 0 HB3 SER A 50 75.014 -7.146 2.508 1.00 0.00 H new ATOM 0 HG SER A 50 74.174 -6.156 0.593 1.00 0.00 H new TER 748 SER A 50