USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 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 ASP N :NH3+ -178:sc= 0 (180deg=-0.00295) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 30:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 14 HIS : no HD1:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 15 GLN : amide:sc= -0.849 K(o=-0.85,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot 130:sc= 0.381 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot -150:sc= 0 USER MOD Single : A 101 23Y OF4 : rot -32:sc= 0.243 USER MOD Single : A 101 23Y OF6 : rot 180:sc= 0.229 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot -153:sc= 0.00237 USER MOD Single : A 102 23Y OF3 : rot -170:sc= 0.00121 USER MOD Single : A 102 23Y OF4 : rot -31:sc= 0.412 USER MOD Single : A 102 23Y OF6 : rot 180:sc= 0.372 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 31.071 22.425 17.283 1.00 0.00 N ATOM 2 CA ASP A 1 30.381 23.745 17.225 1.00 0.00 C ATOM 3 C ASP A 1 31.283 24.914 16.711 1.00 0.00 C ATOM 4 O ASP A 1 30.918 25.551 15.720 1.00 0.00 O ATOM 5 CB ASP A 1 29.714 24.045 18.588 1.00 0.00 C ATOM 6 CG ASP A 1 28.527 23.143 18.893 1.00 0.00 C ATOM 7 OD1 ASP A 1 27.521 23.214 18.160 1.00 0.00 O ATOM 8 OD2 ASP A 1 28.632 22.317 19.819 1.00 0.00 O ATOM 0 H1 ASP A 1 30.400 21.696 17.600 1.00 0.00 H new ATOM 0 H2 ASP A 1 31.429 22.179 16.338 1.00 0.00 H new ATOM 0 H3 ASP A 1 31.866 22.478 17.951 1.00 0.00 H new ATOM 0 HA ASP A 1 29.601 23.673 16.467 1.00 0.00 H new ATOM 0 HB2 ASP A 1 30.456 23.936 19.379 1.00 0.00 H new ATOM 0 HB3 ASP A 1 29.384 25.084 18.602 1.00 0.00 H new ATOM 15 N ALA A 2 32.441 25.203 17.344 1.00 0.00 N ATOM 16 CA ALA A 2 33.366 26.265 16.872 1.00 0.00 C ATOM 17 C ALA A 2 34.333 25.776 15.749 1.00 0.00 C ATOM 18 O ALA A 2 34.994 24.740 15.884 1.00 0.00 O ATOM 19 CB ALA A 2 34.148 26.755 18.104 1.00 0.00 C ATOM 0 H ALA A 2 32.760 24.718 18.183 1.00 0.00 H new ATOM 0 HA ALA A 2 32.792 27.073 16.419 1.00 0.00 H new ATOM 0 HB1 ALA A 2 34.843 27.539 17.805 1.00 0.00 H new ATOM 0 HB2 ALA A 2 33.452 27.150 18.844 1.00 0.00 H new ATOM 0 HB3 ALA A 2 34.704 25.923 18.537 1.00 0.00 H new ATOM 25 N GLU A 3 34.414 26.550 14.657 1.00 0.00 N ATOM 26 CA GLU A 3 35.308 26.255 13.506 1.00 0.00 C ATOM 27 C GLU A 3 36.082 27.562 13.149 1.00 0.00 C ATOM 28 O GLU A 3 35.490 28.561 12.727 1.00 0.00 O ATOM 29 CB GLU A 3 34.439 25.709 12.342 1.00 0.00 C ATOM 30 CG GLU A 3 35.235 25.066 11.179 1.00 0.00 C ATOM 31 CD GLU A 3 34.354 24.574 10.042 1.00 0.00 C ATOM 32 OE1 GLU A 3 33.796 23.463 10.154 1.00 0.00 O ATOM 33 OE2 GLU A 3 34.246 25.283 9.021 1.00 0.00 O ATOM 0 H GLU A 3 33.865 27.401 14.538 1.00 0.00 H new ATOM 0 HA GLU A 3 36.051 25.491 13.735 1.00 0.00 H new ATOM 0 HB2 GLU A 3 33.746 24.968 12.742 1.00 0.00 H new ATOM 0 HB3 GLU A 3 33.837 26.526 11.943 1.00 0.00 H new ATOM 0 HG2 GLU A 3 35.945 25.795 10.789 1.00 0.00 H new ATOM 0 HG3 GLU A 3 35.817 24.229 11.566 1.00 0.00 H new ATOM 40 N PHE A 4 37.410 27.558 13.353 1.00 0.00 N ATOM 41 CA PHE A 4 38.278 28.739 13.082 1.00 0.00 C ATOM 42 C PHE A 4 39.519 28.248 12.274 1.00 0.00 C ATOM 43 O PHE A 4 40.327 27.457 12.773 1.00 0.00 O ATOM 44 CB PHE A 4 38.686 29.451 14.408 1.00 0.00 C ATOM 45 CG PHE A 4 37.566 30.235 15.124 1.00 0.00 C ATOM 46 CD1 PHE A 4 37.330 31.580 14.812 1.00 0.00 C ATOM 47 CD2 PHE A 4 36.775 29.610 16.095 1.00 0.00 C ATOM 48 CE1 PHE A 4 36.315 32.284 15.457 1.00 0.00 C ATOM 49 CE2 PHE A 4 35.759 30.316 16.736 1.00 0.00 C ATOM 50 CZ PHE A 4 35.530 31.651 16.417 1.00 0.00 C ATOM 0 H PHE A 4 37.918 26.748 13.707 1.00 0.00 H new ATOM 0 HA PHE A 4 37.736 29.481 12.495 1.00 0.00 H new ATOM 0 HB2 PHE A 4 39.075 28.700 15.096 1.00 0.00 H new ATOM 0 HB3 PHE A 4 39.503 30.139 14.192 1.00 0.00 H new ATOM 0 HD1 PHE A 4 37.938 32.074 14.068 1.00 0.00 H new ATOM 0 HD2 PHE A 4 36.953 28.575 16.349 1.00 0.00 H new ATOM 0 HE1 PHE A 4 36.137 33.321 15.212 1.00 0.00 H new ATOM 0 HE2 PHE A 4 35.149 29.827 17.481 1.00 0.00 H new ATOM 0 HZ PHE A 4 34.742 32.197 16.915 1.00 0.00 H new ATOM 60 N ARG A 5 39.670 28.714 11.021 1.00 0.00 N ATOM 61 CA ARG A 5 40.845 28.373 10.167 1.00 0.00 C ATOM 62 C ARG A 5 41.990 29.417 10.371 1.00 0.00 C ATOM 63 O ARG A 5 41.781 30.626 10.223 1.00 0.00 O ATOM 64 CB ARG A 5 40.422 28.316 8.670 1.00 0.00 C ATOM 65 CG ARG A 5 39.508 27.144 8.224 1.00 0.00 C ATOM 66 CD ARG A 5 40.223 25.794 7.994 1.00 0.00 C ATOM 67 NE ARG A 5 39.214 24.810 7.511 1.00 0.00 N ATOM 68 CZ ARG A 5 39.389 23.492 7.400 1.00 0.00 C ATOM 69 NH1 ARG A 5 40.509 22.876 7.687 1.00 0.00 N ATOM 70 NH2 ARG A 5 38.386 22.773 6.980 1.00 0.00 N ATOM 0 H ARG A 5 38.996 29.330 10.567 1.00 0.00 H new ATOM 0 HA ARG A 5 41.218 27.392 10.462 1.00 0.00 H new ATOM 0 HB2 ARG A 5 39.913 29.249 8.429 1.00 0.00 H new ATOM 0 HB3 ARG A 5 41.329 28.283 8.066 1.00 0.00 H new ATOM 0 HG2 ARG A 5 38.735 27.002 8.979 1.00 0.00 H new ATOM 0 HG3 ARG A 5 39.004 27.430 7.301 1.00 0.00 H new ATOM 0 HD2 ARG A 5 41.024 25.907 7.263 1.00 0.00 H new ATOM 0 HD3 ARG A 5 40.683 25.445 8.919 1.00 0.00 H new ATOM 0 HE ARG A 5 38.303 25.179 7.239 1.00 0.00 H new ATOM 0 HH11 ARG A 5 41.314 23.409 8.018 1.00 0.00 H new ATOM 0 HH12 ARG A 5 40.576 21.864 7.580 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.500 23.221 6.747 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.488 21.763 6.884 1.00 0.00 H new ATOM 84 N HIS A 6 43.208 28.936 10.673 1.00 0.00 N ATOM 85 CA HIS A 6 44.394 29.813 10.910 1.00 0.00 C ATOM 86 C HIS A 6 44.968 30.596 9.678 1.00 0.00 C ATOM 87 O HIS A 6 45.327 31.766 9.827 1.00 0.00 O ATOM 88 CB HIS A 6 45.461 28.999 11.699 1.00 0.00 C ATOM 89 CG HIS A 6 46.185 27.853 10.981 1.00 0.00 C ATOM 90 ND1 HIS A 6 45.711 26.547 10.927 1.00 0.00 N ATOM 91 CD2 HIS A 6 47.411 27.966 10.304 1.00 0.00 C ATOM 92 CE1 HIS A 6 46.732 25.981 10.202 1.00 0.00 C ATOM 93 NE2 HIS A 6 47.805 26.737 9.815 1.00 0.00 N ATOM 0 H HIS A 6 43.409 27.940 10.762 1.00 0.00 H new ATOM 0 HA HIS A 6 44.041 30.651 11.510 1.00 0.00 H new ATOM 0 HB2 HIS A 6 46.218 29.699 12.052 1.00 0.00 H new ATOM 0 HB3 HIS A 6 44.975 28.583 12.581 1.00 0.00 H new ATOM 0 HD2 HIS A 6 47.966 28.884 10.183 1.00 0.00 H new ATOM 0 HE1 HIS A 6 46.687 24.935 9.937 1.00 0.00 H new ATOM 0 HE2 HIS A 6 48.651 26.470 9.311 1.00 0.00 H new ATOM 101 N ASP A 7 45.051 29.972 8.488 1.00 0.00 N ATOM 102 CA ASP A 7 45.590 30.624 7.257 1.00 0.00 C ATOM 103 C ASP A 7 44.564 31.552 6.517 1.00 0.00 C ATOM 104 O ASP A 7 44.902 32.690 6.181 1.00 0.00 O ATOM 105 CB ASP A 7 46.174 29.532 6.315 1.00 0.00 C ATOM 106 CG ASP A 7 47.479 28.882 6.775 1.00 0.00 C ATOM 107 OD1 ASP A 7 48.462 29.612 7.024 1.00 0.00 O ATOM 108 OD2 ASP A 7 47.534 27.637 6.870 1.00 0.00 O ATOM 0 H ASP A 7 44.751 29.008 8.342 1.00 0.00 H new ATOM 0 HA ASP A 7 46.383 31.302 7.571 1.00 0.00 H new ATOM 0 HB2 ASP A 7 45.425 28.750 6.190 1.00 0.00 H new ATOM 0 HB3 ASP A 7 46.338 29.976 5.333 1.00 0.00 H new ATOM 113 N SER A 8 43.323 31.090 6.255 1.00 0.00 N ATOM 114 CA SER A 8 42.280 31.904 5.558 1.00 0.00 C ATOM 115 C SER A 8 41.666 33.111 6.344 1.00 0.00 C ATOM 116 O SER A 8 41.290 34.104 5.713 1.00 0.00 O ATOM 117 CB SER A 8 41.152 30.959 5.072 1.00 0.00 C ATOM 118 OG SER A 8 41.628 29.972 4.154 1.00 0.00 O ATOM 0 H SER A 8 43.009 30.155 6.513 1.00 0.00 H new ATOM 0 HA SER A 8 42.810 32.385 4.736 1.00 0.00 H new ATOM 0 HB2 SER A 8 40.700 30.464 5.932 1.00 0.00 H new ATOM 0 HB3 SER A 8 40.368 31.548 4.595 1.00 0.00 H new ATOM 0 HG SER A 8 40.884 29.398 3.876 1.00 0.00 H new ATOM 124 N GLY A 9 41.539 33.041 7.685 1.00 0.00 N ATOM 125 CA GLY A 9 41.037 34.176 8.501 1.00 0.00 C ATOM 126 C GLY A 9 42.116 35.216 8.858 1.00 0.00 C ATOM 127 O GLY A 9 42.722 35.149 9.929 1.00 0.00 O ATOM 0 H GLY A 9 41.776 32.212 8.230 1.00 0.00 H new ATOM 0 HA2 GLY A 9 40.233 34.673 7.958 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.605 33.785 9.422 1.00 0.00 H new ATOM 131 N TYR A 10 42.327 36.189 7.960 1.00 0.00 N ATOM 132 CA TYR A 10 43.319 37.280 8.164 1.00 0.00 C ATOM 133 C TYR A 10 42.683 38.482 8.935 1.00 0.00 C ATOM 134 O TYR A 10 42.118 39.411 8.351 1.00 0.00 O ATOM 135 CB TYR A 10 44.029 37.622 6.818 1.00 0.00 C ATOM 136 CG TYR A 10 43.193 38.221 5.667 1.00 0.00 C ATOM 137 CD1 TYR A 10 42.474 37.386 4.805 1.00 0.00 C ATOM 138 CD2 TYR A 10 43.147 39.606 5.474 1.00 0.00 C ATOM 139 CE1 TYR A 10 41.704 37.931 3.779 1.00 0.00 C ATOM 140 CE2 TYR A 10 42.376 40.146 4.447 1.00 0.00 C ATOM 141 CZ TYR A 10 41.660 39.308 3.599 1.00 0.00 C ATOM 142 OH TYR A 10 40.917 39.831 2.576 1.00 0.00 O ATOM 0 H TYR A 10 41.824 36.251 7.075 1.00 0.00 H new ATOM 0 HA TYR A 10 44.122 36.948 8.822 1.00 0.00 H new ATOM 0 HB2 TYR A 10 44.835 38.321 7.039 1.00 0.00 H new ATOM 0 HB3 TYR A 10 44.493 36.708 6.448 1.00 0.00 H new ATOM 0 HD1 TYR A 10 42.516 36.315 4.935 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.711 40.259 6.124 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.141 37.283 3.124 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.334 41.216 4.309 1.00 0.00 H new ATOM 0 HH TYR A 10 40.156 39.242 2.390 1.00 0.00 H new ATOM 152 N GLU A 11 42.778 38.440 10.273 1.00 0.00 N ATOM 153 CA GLU A 11 42.245 39.508 11.158 1.00 0.00 C ATOM 154 C GLU A 11 43.432 40.426 11.588 1.00 0.00 C ATOM 155 O GLU A 11 44.144 40.153 12.562 1.00 0.00 O ATOM 156 CB GLU A 11 41.490 38.803 12.320 1.00 0.00 C ATOM 157 CG GLU A 11 40.641 39.724 13.235 1.00 0.00 C ATOM 158 CD GLU A 11 39.317 40.195 12.650 1.00 0.00 C ATOM 159 OE1 GLU A 11 39.320 41.155 11.853 1.00 0.00 O ATOM 160 OE2 GLU A 11 38.266 39.637 13.024 1.00 0.00 O ATOM 0 H GLU A 11 43.222 37.673 10.778 1.00 0.00 H new ATOM 0 HA GLU A 11 41.527 40.170 10.674 1.00 0.00 H new ATOM 0 HB2 GLU A 11 40.835 38.044 11.894 1.00 0.00 H new ATOM 0 HB3 GLU A 11 42.221 38.282 12.939 1.00 0.00 H new ATOM 0 HG2 GLU A 11 40.438 39.194 14.166 1.00 0.00 H new ATOM 0 HG3 GLU A 11 41.237 40.600 13.491 1.00 0.00 H new ATOM 167 N VAL A 12 43.669 41.500 10.815 1.00 0.00 N ATOM 168 CA VAL A 12 44.780 42.464 11.063 1.00 0.00 C ATOM 169 C VAL A 12 44.187 43.909 10.993 1.00 0.00 C ATOM 170 O VAL A 12 44.025 44.492 9.917 1.00 0.00 O ATOM 171 CB VAL A 12 46.023 42.140 10.157 1.00 0.00 C ATOM 172 CG1 VAL A 12 45.841 42.334 8.633 1.00 0.00 C ATOM 173 CG2 VAL A 12 47.298 42.889 10.605 1.00 0.00 C ATOM 0 H VAL A 12 43.102 41.733 9.999 1.00 0.00 H new ATOM 0 HA VAL A 12 45.203 42.373 12.063 1.00 0.00 H new ATOM 0 HB VAL A 12 46.132 41.067 10.313 1.00 0.00 H new ATOM 0 HG11 VAL A 12 46.768 42.078 8.120 1.00 0.00 H new ATOM 0 HG12 VAL A 12 45.039 41.687 8.277 1.00 0.00 H new ATOM 0 HG13 VAL A 12 45.587 43.374 8.426 1.00 0.00 H new ATOM 0 HG21 VAL A 12 48.125 42.628 9.944 1.00 0.00 H new ATOM 0 HG22 VAL A 12 47.123 43.964 10.560 1.00 0.00 H new ATOM 0 HG23 VAL A 12 47.547 42.604 11.627 1.00 0.00 H new ATOM 183 N HIS A 13 43.824 44.477 12.159 1.00 0.00 N ATOM 184 CA HIS A 13 43.176 45.823 12.237 1.00 0.00 C ATOM 185 C HIS A 13 44.184 47.015 12.130 1.00 0.00 C ATOM 186 O HIS A 13 43.979 47.910 11.306 1.00 0.00 O ATOM 187 CB HIS A 13 42.292 45.919 13.514 1.00 0.00 C ATOM 188 CG HIS A 13 40.990 45.118 13.487 1.00 0.00 C ATOM 189 ND1 HIS A 13 39.809 45.597 12.936 1.00 0.00 N ATOM 190 CD2 HIS A 13 40.803 43.832 14.023 1.00 0.00 C ATOM 191 CE1 HIS A 13 38.998 44.519 13.194 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.488 43.437 13.872 1.00 0.00 N ATOM 0 H HIS A 13 43.964 44.033 13.067 1.00 0.00 H new ATOM 0 HA HIS A 13 42.537 45.919 11.359 1.00 0.00 H new ATOM 0 HB2 HIS A 13 42.883 45.586 14.367 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.047 46.967 13.685 1.00 0.00 H new ATOM 0 HD2 HIS A 13 41.577 43.238 14.486 1.00 0.00 H new ATOM 0 HE1 HIS A 13 37.971 44.526 12.861 1.00 0.00 H new ATOM 0 HE2 HIS A 13 39.018 42.585 14.178 1.00 0.00 H new ATOM 200 N HIS A 14 45.257 47.044 12.949 1.00 0.00 N ATOM 201 CA HIS A 14 46.326 48.071 12.841 1.00 0.00 C ATOM 202 C HIS A 14 47.417 47.621 11.813 1.00 0.00 C ATOM 203 O HIS A 14 48.089 46.599 11.996 1.00 0.00 O ATOM 204 CB HIS A 14 46.889 48.320 14.267 1.00 0.00 C ATOM 205 CG HIS A 14 47.749 49.578 14.400 1.00 0.00 C ATOM 206 ND1 HIS A 14 49.131 49.590 14.273 1.00 0.00 N ATOM 207 CD2 HIS A 14 47.263 50.870 14.673 1.00 0.00 C ATOM 208 CE1 HIS A 14 49.357 50.927 14.477 1.00 0.00 C ATOM 209 NE2 HIS A 14 48.309 51.771 14.729 1.00 0.00 N ATOM 0 H HIS A 14 45.410 46.367 13.696 1.00 0.00 H new ATOM 0 HA HIS A 14 45.934 49.013 12.457 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.055 48.390 14.966 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.483 47.456 14.565 1.00 0.00 H new ATOM 0 HD2 HIS A 14 46.223 51.121 14.818 1.00 0.00 H new ATOM 0 HE1 HIS A 14 50.364 51.315 14.439 1.00 0.00 H new ATOM 0 HE2 HIS A 14 48.302 52.775 14.907 1.00 0.00 H new ATOM 217 N GLN A 15 47.593 48.403 10.735 1.00 0.00 N ATOM 218 CA GLN A 15 48.610 48.117 9.687 1.00 0.00 C ATOM 219 C GLN A 15 49.965 48.806 10.056 1.00 0.00 C ATOM 220 O GLN A 15 50.232 49.950 9.676 1.00 0.00 O ATOM 221 CB GLN A 15 47.977 48.551 8.333 1.00 0.00 C ATOM 222 CG GLN A 15 48.759 48.148 7.055 1.00 0.00 C ATOM 223 CD GLN A 15 48.105 48.665 5.765 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.265 49.814 5.371 1.00 0.00 O ATOM 225 NE2 GLN A 15 47.345 47.858 5.065 1.00 0.00 N ATOM 0 H GLN A 15 47.045 49.245 10.558 1.00 0.00 H new ATOM 0 HA GLN A 15 48.869 47.061 9.606 1.00 0.00 H new ATOM 0 HB2 GLN A 15 46.975 48.126 8.271 1.00 0.00 H new ATOM 0 HB3 GLN A 15 47.864 49.635 8.339 1.00 0.00 H new ATOM 0 HG2 GLN A 15 49.776 48.535 7.121 1.00 0.00 H new ATOM 0 HG3 GLN A 15 48.833 47.062 7.008 1.00 0.00 H new ATOM 0 HE21 GLN A 15 47.199 46.898 5.376 1.00 0.00 H new ATOM 0 HE22 GLN A 15 46.900 48.191 4.210 1.00 0.00 H new ATOM 234 N LYS A 16 50.825 48.091 10.810 1.00 0.00 N ATOM 235 CA LYS A 16 52.183 48.586 11.187 1.00 0.00 C ATOM 236 C LYS A 16 53.250 48.015 10.190 1.00 0.00 C ATOM 237 O LYS A 16 53.998 47.082 10.492 1.00 0.00 O ATOM 238 CB LYS A 16 52.397 48.253 12.693 1.00 0.00 C ATOM 239 CG LYS A 16 53.626 48.919 13.365 1.00 0.00 C ATOM 240 CD LYS A 16 53.775 48.510 14.852 1.00 0.00 C ATOM 241 CE LYS A 16 55.011 49.084 15.579 1.00 0.00 C ATOM 242 NZ LYS A 16 54.810 50.499 16.004 1.00 0.00 N ATOM 0 H LYS A 16 50.610 47.163 11.176 1.00 0.00 H new ATOM 0 HA LYS A 16 52.291 49.667 11.093 1.00 0.00 H new ATOM 0 HB2 LYS A 16 51.503 48.549 13.241 1.00 0.00 H new ATOM 0 HB3 LYS A 16 52.492 47.172 12.796 1.00 0.00 H new ATOM 0 HG2 LYS A 16 54.529 48.642 12.822 1.00 0.00 H new ATOM 0 HG3 LYS A 16 53.533 50.003 13.296 1.00 0.00 H new ATOM 0 HD2 LYS A 16 52.880 48.826 15.389 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.814 47.422 14.909 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.232 48.472 16.453 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.878 49.024 14.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.665 50.841 16.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.625 51.090 15.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 54.000 50.555 16.654 1.00 0.00 H new ATOM 256 N LEU A 17 53.272 48.602 8.982 1.00 0.00 N ATOM 257 CA LEU A 17 54.156 48.217 7.844 1.00 0.00 C ATOM 258 C LEU A 17 53.956 49.282 6.720 1.00 0.00 C ATOM 259 O LEU A 17 52.835 49.749 6.472 1.00 0.00 O ATOM 260 CB LEU A 17 54.033 46.738 7.335 1.00 0.00 C ATOM 261 CG LEU A 17 52.656 46.148 6.907 1.00 0.00 C ATOM 262 CD1 LEU A 17 52.217 46.553 5.487 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.688 44.607 6.958 1.00 0.00 C ATOM 0 H LEU A 17 52.659 49.384 8.752 1.00 0.00 H new ATOM 0 HA LEU A 17 55.184 48.220 8.206 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.703 46.638 6.481 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.424 46.095 8.124 1.00 0.00 H new ATOM 0 HG LEU A 17 51.940 46.562 7.617 1.00 0.00 H new ATOM 0 HD11 LEU A 17 51.250 46.103 5.263 1.00 0.00 H new ATOM 0 HD12 LEU A 17 52.135 47.638 5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 17 52.955 46.205 4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.718 44.213 6.656 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.457 44.236 6.280 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.912 44.281 7.974 1.00 0.00 H new ATOM 275 N VAL A 18 55.036 49.682 6.023 1.00 0.00 N ATOM 276 CA VAL A 18 54.947 50.694 4.924 1.00 0.00 C ATOM 277 C VAL A 18 54.391 50.040 3.606 1.00 0.00 C ATOM 278 O VAL A 18 55.132 49.492 2.784 1.00 0.00 O ATOM 279 CB VAL A 18 56.281 51.518 4.844 1.00 0.00 C ATOM 280 CG1 VAL A 18 57.524 50.778 4.298 1.00 0.00 C ATOM 281 CG2 VAL A 18 56.113 52.845 4.072 1.00 0.00 C ATOM 0 H VAL A 18 55.979 49.330 6.190 1.00 0.00 H new ATOM 0 HA VAL A 18 54.198 51.458 5.132 1.00 0.00 H new ATOM 0 HB VAL A 18 56.484 51.707 5.898 1.00 0.00 H new ATOM 0 HG11 VAL A 18 58.378 51.455 4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 18 57.745 49.920 4.933 1.00 0.00 H new ATOM 0 HG13 VAL A 18 57.327 50.436 3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 18 57.065 53.375 4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.788 52.635 3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.367 53.464 4.570 1.00 0.00 H new ATOM 291 N PHE A 19 53.052 50.066 3.446 1.00 0.00 N ATOM 292 CA PHE A 19 52.352 49.416 2.305 1.00 0.00 C ATOM 293 C PHE A 19 52.445 50.280 1.006 1.00 0.00 C ATOM 294 O PHE A 19 52.233 51.498 1.023 1.00 0.00 O ATOM 295 CB PHE A 19 50.875 49.144 2.730 1.00 0.00 C ATOM 296 CG PHE A 19 50.088 48.176 1.822 1.00 0.00 C ATOM 297 CD1 PHE A 19 50.097 46.799 2.077 1.00 0.00 C ATOM 298 CD2 PHE A 19 49.358 48.663 0.731 1.00 0.00 C ATOM 299 CE1 PHE A 19 49.391 45.925 1.251 1.00 0.00 C ATOM 300 CE2 PHE A 19 48.661 47.787 -0.098 1.00 0.00 C ATOM 301 CZ PHE A 19 48.676 46.420 0.164 1.00 0.00 C ATOM 0 H PHE A 19 52.423 50.534 4.098 1.00 0.00 H new ATOM 0 HA PHE A 19 52.835 48.469 2.064 1.00 0.00 H new ATOM 0 HB2 PHE A 19 50.875 48.744 3.744 1.00 0.00 H new ATOM 0 HB3 PHE A 19 50.344 50.095 2.763 1.00 0.00 H new ATOM 0 HD1 PHE A 19 50.654 46.412 2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 19 49.335 49.724 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 19 49.399 44.864 1.455 1.00 0.00 H new ATOM 0 HE2 PHE A 19 48.109 48.169 -0.944 1.00 0.00 H new ATOM 0 HZ PHE A 19 48.132 45.742 -0.477 1.00 0.00 H new ATOM 311 N PHE A 20 52.718 49.625 -0.131 1.00 0.00 N ATOM 312 CA PHE A 20 52.748 50.296 -1.459 1.00 0.00 C ATOM 313 C PHE A 20 51.322 50.275 -2.083 1.00 0.00 C ATOM 314 O PHE A 20 50.792 49.203 -2.397 1.00 0.00 O ATOM 315 CB PHE A 20 53.776 49.594 -2.392 1.00 0.00 C ATOM 316 CG PHE A 20 55.256 49.743 -1.993 1.00 0.00 C ATOM 317 CD1 PHE A 20 56.012 50.824 -2.458 1.00 0.00 C ATOM 318 CD2 PHE A 20 55.856 48.795 -1.157 1.00 0.00 C ATOM 319 CE1 PHE A 20 57.349 50.957 -2.087 1.00 0.00 C ATOM 320 CE2 PHE A 20 57.192 48.931 -0.785 1.00 0.00 C ATOM 321 CZ PHE A 20 57.937 50.011 -1.251 1.00 0.00 C ATOM 0 H PHE A 20 52.923 48.627 -0.168 1.00 0.00 H new ATOM 0 HA PHE A 20 53.060 51.333 -1.336 1.00 0.00 H new ATOM 0 HB2 PHE A 20 53.535 48.532 -2.432 1.00 0.00 H new ATOM 0 HB3 PHE A 20 53.650 49.987 -3.401 1.00 0.00 H new ATOM 0 HD1 PHE A 20 55.558 51.558 -3.107 1.00 0.00 H new ATOM 0 HD2 PHE A 20 55.281 47.954 -0.798 1.00 0.00 H new ATOM 0 HE1 PHE A 20 57.929 51.794 -2.448 1.00 0.00 H new ATOM 0 HE2 PHE A 20 57.649 48.199 -0.136 1.00 0.00 H new ATOM 0 HZ PHE A 20 58.973 50.115 -0.964 1.00 0.00 H new ATOM 331 N ALA A 21 50.706 51.452 -2.297 1.00 0.00 N ATOM 332 CA ALA A 21 49.383 51.547 -2.981 1.00 0.00 C ATOM 333 C ALA A 21 49.462 51.500 -4.549 1.00 0.00 C ATOM 334 O ALA A 21 49.050 52.422 -5.260 1.00 0.00 O ATOM 335 CB ALA A 21 48.702 52.801 -2.399 1.00 0.00 C ATOM 0 H ALA A 21 51.093 52.352 -2.012 1.00 0.00 H new ATOM 0 HA ALA A 21 48.776 50.664 -2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 21 47.723 52.930 -2.860 1.00 0.00 H new ATOM 0 HB2 ALA A 21 48.584 52.684 -1.322 1.00 0.00 H new ATOM 0 HB3 ALA A 21 49.317 53.677 -2.603 1.00 0.00 H new ATOM 341 N GLU A 22 49.983 50.373 -5.058 1.00 0.00 N ATOM 342 CA GLU A 22 50.153 50.088 -6.508 1.00 0.00 C ATOM 343 C GLU A 22 49.768 48.593 -6.770 1.00 0.00 C ATOM 344 O GLU A 22 49.983 47.716 -5.920 1.00 0.00 O ATOM 345 CB GLU A 22 51.630 50.338 -6.941 1.00 0.00 C ATOM 346 CG GLU A 22 52.157 51.792 -6.818 1.00 0.00 C ATOM 347 CD GLU A 22 53.572 51.994 -7.342 1.00 0.00 C ATOM 348 OE1 GLU A 22 54.535 51.638 -6.629 1.00 0.00 O ATOM 349 OE2 GLU A 22 53.722 52.523 -8.463 1.00 0.00 O ATOM 0 H GLU A 22 50.309 49.610 -4.465 1.00 0.00 H new ATOM 0 HA GLU A 22 49.509 50.749 -7.089 1.00 0.00 H new ATOM 0 HB2 GLU A 22 52.273 49.692 -6.344 1.00 0.00 H new ATOM 0 HB3 GLU A 22 51.738 50.024 -7.979 1.00 0.00 H new ATOM 0 HG2 GLU A 22 51.484 52.457 -7.359 1.00 0.00 H new ATOM 0 HG3 GLU A 22 52.125 52.090 -5.770 1.00 0.00 H new ATOM 356 N ASP A 23 49.258 48.274 -7.976 1.00 0.00 N ATOM 357 CA ASP A 23 48.921 46.870 -8.362 1.00 0.00 C ATOM 358 C ASP A 23 50.218 46.031 -8.645 1.00 0.00 C ATOM 359 O ASP A 23 50.720 45.940 -9.771 1.00 0.00 O ATOM 360 CB ASP A 23 47.920 46.867 -9.551 1.00 0.00 C ATOM 361 CG ASP A 23 46.487 47.296 -9.221 1.00 0.00 C ATOM 362 OD1 ASP A 23 46.259 48.500 -8.980 1.00 0.00 O ATOM 363 OD2 ASP A 23 45.586 46.430 -9.212 1.00 0.00 O ATOM 0 H ASP A 23 49.067 48.961 -8.705 1.00 0.00 H new ATOM 0 HA ASP A 23 48.425 46.379 -7.525 1.00 0.00 H new ATOM 0 HB2 ASP A 23 48.306 47.527 -10.328 1.00 0.00 H new ATOM 0 HB3 ASP A 23 47.890 45.862 -9.973 1.00 0.00 H new ATOM 368 N VAL A 24 50.761 45.429 -7.572 1.00 0.00 N ATOM 369 CA VAL A 24 52.033 44.656 -7.607 1.00 0.00 C ATOM 370 C VAL A 24 51.694 43.143 -7.802 1.00 0.00 C ATOM 371 O VAL A 24 51.094 42.504 -6.931 1.00 0.00 O ATOM 372 CB VAL A 24 52.922 45.026 -6.365 1.00 0.00 C ATOM 373 CG1 VAL A 24 52.398 44.581 -4.978 1.00 0.00 C ATOM 374 CG2 VAL A 24 54.384 44.547 -6.510 1.00 0.00 C ATOM 0 H VAL A 24 50.333 45.460 -6.647 1.00 0.00 H new ATOM 0 HA VAL A 24 52.659 44.920 -8.460 1.00 0.00 H new ATOM 0 HB VAL A 24 52.867 46.115 -6.380 1.00 0.00 H new ATOM 0 HG11 VAL A 24 53.100 44.895 -4.206 1.00 0.00 H new ATOM 0 HG12 VAL A 24 51.426 45.038 -4.793 1.00 0.00 H new ATOM 0 HG13 VAL A 24 52.299 43.496 -4.958 1.00 0.00 H new ATOM 0 HG21 VAL A 24 54.950 44.831 -5.622 1.00 0.00 H new ATOM 0 HG22 VAL A 24 54.402 43.463 -6.621 1.00 0.00 H new ATOM 0 HG23 VAL A 24 54.833 45.009 -7.389 1.00 0.00 H new ATOM 384 N GLY A 25 52.046 42.583 -8.972 1.00 0.00 N ATOM 385 CA GLY A 25 51.711 41.174 -9.311 1.00 0.00 C ATOM 386 C GLY A 25 52.752 40.153 -8.817 1.00 0.00 C ATOM 387 O GLY A 25 52.578 39.540 -7.763 1.00 0.00 O ATOM 0 H GLY A 25 52.561 43.076 -9.702 1.00 0.00 H new ATOM 0 HA2 GLY A 25 50.741 40.927 -8.880 1.00 0.00 H new ATOM 0 HA3 GLY A 25 51.612 41.084 -10.393 1.00 0.00 H new ATOM 391 N SER A 26 53.830 39.976 -9.593 1.00 0.00 N ATOM 392 CA SER A 26 54.962 39.092 -9.202 1.00 0.00 C ATOM 393 C SER A 26 56.015 39.829 -8.316 1.00 0.00 C ATOM 394 O SER A 26 56.441 40.946 -8.634 1.00 0.00 O ATOM 395 CB SER A 26 55.625 38.560 -10.494 1.00 0.00 C ATOM 396 OG SER A 26 54.713 37.788 -11.275 1.00 0.00 O ATOM 0 H SER A 26 53.952 40.429 -10.499 1.00 0.00 H new ATOM 0 HA SER A 26 54.573 38.272 -8.599 1.00 0.00 H new ATOM 0 HB2 SER A 26 55.993 39.398 -11.086 1.00 0.00 H new ATOM 0 HB3 SER A 26 56.490 37.949 -10.235 1.00 0.00 H new ATOM 0 HG SER A 26 55.164 37.469 -12.084 1.00 0.00 H new ATOM 402 N ASN A 27 56.475 39.182 -7.228 1.00 0.00 N ATOM 403 CA ASN A 27 57.538 39.748 -6.350 1.00 0.00 C ATOM 404 C ASN A 27 58.965 39.586 -6.981 1.00 0.00 C ATOM 405 O ASN A 27 59.555 38.502 -6.963 1.00 0.00 O ATOM 406 CB ASN A 27 57.379 39.207 -4.898 1.00 0.00 C ATOM 407 CG ASN A 27 57.579 37.706 -4.636 1.00 0.00 C ATOM 408 OD1 ASN A 27 56.665 36.900 -4.768 1.00 0.00 O ATOM 409 ND2 ASN A 27 58.758 37.285 -4.245 1.00 0.00 N ATOM 0 H ASN A 27 56.133 38.268 -6.930 1.00 0.00 H new ATOM 0 HA ASN A 27 57.415 40.828 -6.273 1.00 0.00 H new ATOM 0 HB2 ASN A 27 58.084 39.748 -4.266 1.00 0.00 H new ATOM 0 HB3 ASN A 27 56.378 39.470 -4.557 1.00 0.00 H new ATOM 0 HD21 ASN A 27 58.908 36.294 -4.054 1.00 0.00 H new ATOM 0 HD22 ASN A 27 59.525 37.948 -4.132 1.00 0.00 H new ATOM 416 N LYS A 28 59.504 40.672 -7.562 1.00 0.00 N ATOM 417 CA LYS A 28 60.860 40.684 -8.183 1.00 0.00 C ATOM 418 C LYS A 28 61.663 41.949 -7.745 1.00 0.00 C ATOM 419 O LYS A 28 61.125 43.057 -7.651 1.00 0.00 O ATOM 420 CB LYS A 28 60.797 40.481 -9.729 1.00 0.00 C ATOM 421 CG LYS A 28 60.045 41.538 -10.583 1.00 0.00 C ATOM 422 CD LYS A 28 60.030 41.247 -12.105 1.00 0.00 C ATOM 423 CE LYS A 28 61.295 41.699 -12.866 1.00 0.00 C ATOM 424 NZ LYS A 28 61.147 41.397 -14.320 1.00 0.00 N ATOM 0 H LYS A 28 59.021 41.569 -7.619 1.00 0.00 H new ATOM 0 HA LYS A 28 61.416 39.825 -7.808 1.00 0.00 H new ATOM 0 HB2 LYS A 28 61.821 40.423 -10.098 1.00 0.00 H new ATOM 0 HB3 LYS A 28 60.335 39.512 -9.918 1.00 0.00 H new ATOM 0 HG2 LYS A 28 59.016 41.606 -10.229 1.00 0.00 H new ATOM 0 HG3 LYS A 28 60.504 42.513 -10.417 1.00 0.00 H new ATOM 0 HD2 LYS A 28 59.898 40.175 -12.254 1.00 0.00 H new ATOM 0 HD3 LYS A 28 59.163 41.739 -12.546 1.00 0.00 H new ATOM 0 HE2 LYS A 28 61.455 42.768 -12.722 1.00 0.00 H new ATOM 0 HE3 LYS A 28 62.172 41.189 -12.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 62.002 41.704 -14.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 61.015 40.374 -14.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 60.320 41.903 -14.697 1.00 0.00 H new ATOM 438 N GLY A 29 62.969 41.765 -7.494 1.00 0.00 N ATOM 439 CA GLY A 29 63.870 42.868 -7.071 1.00 0.00 C ATOM 440 C GLY A 29 65.299 42.693 -7.611 1.00 0.00 C ATOM 441 O GLY A 29 66.201 42.299 -6.871 1.00 0.00 O ATOM 0 H GLY A 29 63.434 40.861 -7.575 1.00 0.00 H new ATOM 0 HA2 GLY A 29 63.466 43.818 -7.420 1.00 0.00 H new ATOM 0 HA3 GLY A 29 63.898 42.914 -5.982 1.00 0.00 H new ATOM 445 N ALA A 30 65.492 42.990 -8.905 1.00 0.00 N ATOM 446 CA ALA A 30 66.815 42.891 -9.567 1.00 0.00 C ATOM 447 C ALA A 30 67.675 44.179 -9.393 1.00 0.00 C ATOM 448 O ALA A 30 67.211 45.299 -9.632 1.00 0.00 O ATOM 449 CB ALA A 30 66.554 42.607 -11.057 1.00 0.00 C ATOM 0 H ALA A 30 64.745 43.304 -9.524 1.00 0.00 H new ATOM 0 HA ALA A 30 67.391 42.090 -9.104 1.00 0.00 H new ATOM 0 HB1 ALA A 30 67.505 42.526 -11.584 1.00 0.00 H new ATOM 0 HB2 ALA A 30 66.003 41.672 -11.158 1.00 0.00 H new ATOM 0 HB3 ALA A 30 65.970 43.421 -11.486 1.00 0.00 H new ATOM 455 N ILE A 31 68.940 44.000 -8.984 1.00 0.00 N ATOM 456 CA ILE A 31 69.916 45.120 -8.828 1.00 0.00 C ATOM 457 C ILE A 31 71.200 44.637 -9.587 1.00 0.00 C ATOM 458 O ILE A 31 71.995 43.862 -9.046 1.00 0.00 O ATOM 459 CB ILE A 31 70.128 45.503 -7.313 1.00 0.00 C ATOM 460 CG1 ILE A 31 68.821 45.932 -6.565 1.00 0.00 C ATOM 461 CG2 ILE A 31 71.179 46.633 -7.148 1.00 0.00 C ATOM 462 CD1 ILE A 31 68.822 45.702 -5.044 1.00 0.00 C ATOM 0 H ILE A 31 69.326 43.085 -8.750 1.00 0.00 H new ATOM 0 HA ILE A 31 69.570 46.060 -9.257 1.00 0.00 H new ATOM 0 HB ILE A 31 70.483 44.580 -6.855 1.00 0.00 H new ATOM 0 HG12 ILE A 31 68.646 46.991 -6.755 1.00 0.00 H new ATOM 0 HG13 ILE A 31 67.981 45.388 -6.997 1.00 0.00 H new ATOM 0 HG21 ILE A 31 71.297 46.869 -6.090 1.00 0.00 H new ATOM 0 HG22 ILE A 31 72.135 46.303 -7.555 1.00 0.00 H new ATOM 0 HG23 ILE A 31 70.844 47.522 -7.683 1.00 0.00 H new ATOM 0 HD11 ILE A 31 67.872 46.033 -4.625 1.00 0.00 H new ATOM 0 HD12 ILE A 31 68.960 44.641 -4.837 1.00 0.00 H new ATOM 0 HD13 ILE A 31 69.635 46.269 -4.591 1.00 0.00 H new ATOM 474 N ILE A 32 71.369 45.064 -10.854 1.00 0.00 N ATOM 475 CA ILE A 32 72.536 44.668 -11.721 1.00 0.00 C ATOM 476 C ILE A 32 73.131 45.849 -12.565 1.00 0.00 C ATOM 477 O ILE A 32 74.355 45.935 -12.693 1.00 0.00 O ATOM 478 CB ILE A 32 72.326 43.353 -12.575 1.00 0.00 C ATOM 479 CG1 ILE A 32 71.065 43.239 -13.490 1.00 0.00 C ATOM 480 CG2 ILE A 32 72.391 42.084 -11.687 1.00 0.00 C ATOM 481 CD1 ILE A 32 71.085 44.036 -14.807 1.00 0.00 C ATOM 0 H ILE A 32 70.713 45.691 -11.319 1.00 0.00 H new ATOM 0 HA ILE A 32 73.301 44.401 -10.993 1.00 0.00 H new ATOM 0 HB ILE A 32 73.161 43.433 -13.271 1.00 0.00 H new ATOM 0 HG12 ILE A 32 70.916 42.187 -13.733 1.00 0.00 H new ATOM 0 HG13 ILE A 32 70.197 43.559 -12.913 1.00 0.00 H new ATOM 0 HG21 ILE A 32 72.243 41.199 -12.306 1.00 0.00 H new ATOM 0 HG22 ILE A 32 73.366 42.029 -11.202 1.00 0.00 H new ATOM 0 HG23 ILE A 32 71.610 42.131 -10.928 1.00 0.00 H new ATOM 0 HD11 ILE A 32 70.153 43.870 -15.347 1.00 0.00 H new ATOM 0 HD12 ILE A 32 71.193 45.098 -14.588 1.00 0.00 H new ATOM 0 HD13 ILE A 32 71.923 43.705 -15.420 1.00 0.00 H new ATOM 493 N GLY A 33 72.301 46.736 -13.145 1.00 0.00 N ATOM 494 CA GLY A 33 72.764 47.827 -14.042 1.00 0.00 C ATOM 495 C GLY A 33 71.823 48.029 -15.245 1.00 0.00 C ATOM 496 O GLY A 33 72.110 47.553 -16.344 1.00 0.00 O ATOM 0 H GLY A 33 71.290 46.722 -13.009 1.00 0.00 H new ATOM 0 HA2 GLY A 33 72.832 48.756 -13.476 1.00 0.00 H new ATOM 0 HA3 GLY A 33 73.767 47.598 -14.402 1.00 0.00 H new ATOM 500 N LEU A 34 70.702 48.732 -15.024 1.00 0.00 N ATOM 501 CA LEU A 34 69.703 49.041 -16.085 1.00 0.00 C ATOM 502 C LEU A 34 69.439 50.581 -16.053 1.00 0.00 C ATOM 503 O LEU A 34 68.888 51.105 -15.078 1.00 0.00 O ATOM 504 CB LEU A 34 68.429 48.181 -15.821 1.00 0.00 C ATOM 505 CG LEU A 34 67.323 48.196 -16.915 1.00 0.00 C ATOM 506 CD1 LEU A 34 67.689 47.351 -18.150 1.00 0.00 C ATOM 507 CD2 LEU A 34 65.994 47.673 -16.339 1.00 0.00 C ATOM 0 H LEU A 34 70.453 49.107 -14.109 1.00 0.00 H new ATOM 0 HA LEU A 34 70.053 48.790 -17.086 1.00 0.00 H new ATOM 0 HB2 LEU A 34 68.743 47.148 -15.672 1.00 0.00 H new ATOM 0 HB3 LEU A 34 67.983 48.516 -14.885 1.00 0.00 H new ATOM 0 HG LEU A 34 67.224 49.234 -17.234 1.00 0.00 H new ATOM 0 HD11 LEU A 34 66.879 47.401 -18.878 1.00 0.00 H new ATOM 0 HD12 LEU A 34 68.604 47.739 -18.598 1.00 0.00 H new ATOM 0 HD13 LEU A 34 67.843 46.315 -17.849 1.00 0.00 H new ATOM 0 HD21 LEU A 34 65.229 47.689 -17.116 1.00 0.00 H new ATOM 0 HD22 LEU A 34 66.129 46.651 -15.983 1.00 0.00 H new ATOM 0 HD23 LEU A 34 65.682 48.308 -15.510 1.00 0.00 H new ATOM 519 N MET A 35 69.842 51.308 -17.111 1.00 0.00 N ATOM 520 CA MET A 35 69.595 52.775 -17.222 1.00 0.00 C ATOM 521 C MET A 35 68.193 53.046 -17.853 1.00 0.00 C ATOM 522 O MET A 35 67.902 52.602 -18.969 1.00 0.00 O ATOM 523 CB MET A 35 70.717 53.450 -18.061 1.00 0.00 C ATOM 524 CG MET A 35 72.097 53.572 -17.381 1.00 0.00 C ATOM 525 SD MET A 35 72.013 54.672 -15.953 1.00 0.00 S ATOM 526 CE MET A 35 73.742 54.640 -15.445 1.00 0.00 C ATOM 0 H MET A 35 70.341 50.912 -17.907 1.00 0.00 H new ATOM 0 HA MET A 35 69.608 53.207 -16.222 1.00 0.00 H new ATOM 0 HB2 MET A 35 70.839 52.886 -18.986 1.00 0.00 H new ATOM 0 HB3 MET A 35 70.383 54.449 -18.339 1.00 0.00 H new ATOM 0 HG2 MET A 35 72.441 52.587 -17.067 1.00 0.00 H new ATOM 0 HG3 MET A 35 72.827 53.952 -18.096 1.00 0.00 H new ATOM 0 HE1 MET A 35 73.875 55.272 -14.567 1.00 0.00 H new ATOM 0 HE2 MET A 35 74.031 53.617 -15.203 1.00 0.00 H new ATOM 0 HE3 MET A 35 74.367 55.011 -16.257 1.00 0.00 H new ATOM 536 N VAL A 36 67.329 53.793 -17.144 1.00 0.00 N ATOM 537 CA VAL A 36 65.977 54.169 -17.656 1.00 0.00 C ATOM 538 C VAL A 36 66.060 55.520 -18.450 1.00 0.00 C ATOM 539 O VAL A 36 66.030 56.613 -17.878 1.00 0.00 O ATOM 540 CB VAL A 36 64.918 54.068 -16.502 1.00 0.00 C ATOM 541 CG1 VAL A 36 65.037 55.102 -15.357 1.00 0.00 C ATOM 542 CG2 VAL A 36 63.466 54.077 -17.028 1.00 0.00 C ATOM 0 H VAL A 36 67.533 54.154 -16.212 1.00 0.00 H new ATOM 0 HA VAL A 36 65.609 53.461 -18.399 1.00 0.00 H new ATOM 0 HB VAL A 36 65.165 53.102 -16.062 1.00 0.00 H new ATOM 0 HG11 VAL A 36 64.249 54.926 -14.624 1.00 0.00 H new ATOM 0 HG12 VAL A 36 66.010 55.001 -14.875 1.00 0.00 H new ATOM 0 HG13 VAL A 36 64.936 56.108 -15.764 1.00 0.00 H new ATOM 0 HG21 VAL A 36 62.774 54.005 -16.189 1.00 0.00 H new ATOM 0 HG22 VAL A 36 63.282 55.004 -17.572 1.00 0.00 H new ATOM 0 HG23 VAL A 36 63.316 53.229 -17.696 1.00 0.00 H new ATOM 552 N GLY A 37 66.207 55.424 -19.782 1.00 0.00 N ATOM 553 CA GLY A 37 66.416 56.614 -20.645 1.00 0.00 C ATOM 554 C GLY A 37 66.443 56.252 -22.139 1.00 0.00 C ATOM 555 O GLY A 37 67.510 55.997 -22.700 1.00 0.00 O ATOM 0 H GLY A 37 66.186 54.540 -20.290 1.00 0.00 H new ATOM 0 HA2 GLY A 37 65.621 57.337 -20.463 1.00 0.00 H new ATOM 0 HA3 GLY A 37 67.354 57.097 -20.373 1.00 0.00 H new ATOM 559 N GLY A 38 65.263 56.218 -22.774 1.00 0.00 N ATOM 560 CA GLY A 38 65.133 55.776 -24.187 1.00 0.00 C ATOM 561 C GLY A 38 64.901 54.261 -24.338 1.00 0.00 C ATOM 562 O GLY A 38 63.754 53.808 -24.340 1.00 0.00 O ATOM 0 H GLY A 38 64.381 56.489 -22.340 1.00 0.00 H new ATOM 0 HA2 GLY A 38 64.305 56.310 -24.652 1.00 0.00 H new ATOM 0 HA3 GLY A 38 66.036 56.053 -24.731 1.00 0.00 H new ATOM 566 N VAL A 39 65.994 53.498 -24.481 1.00 0.00 N ATOM 567 CA VAL A 39 65.944 52.004 -24.558 1.00 0.00 C ATOM 568 C VAL A 39 66.995 51.461 -23.530 1.00 0.00 C ATOM 569 O VAL A 39 66.607 51.105 -22.414 1.00 0.00 O ATOM 570 CB VAL A 39 66.027 51.498 -26.049 1.00 0.00 C ATOM 571 CG1 VAL A 39 66.134 49.961 -26.195 1.00 0.00 C ATOM 572 CG2 VAL A 39 64.818 51.931 -26.918 1.00 0.00 C ATOM 0 H VAL A 39 66.937 53.881 -24.548 1.00 0.00 H new ATOM 0 HA VAL A 39 64.984 51.585 -24.256 1.00 0.00 H new ATOM 0 HB VAL A 39 66.945 51.971 -26.399 1.00 0.00 H new ATOM 0 HG11 VAL A 39 66.186 49.699 -27.252 1.00 0.00 H new ATOM 0 HG12 VAL A 39 67.033 49.609 -25.689 1.00 0.00 H new ATOM 0 HG13 VAL A 39 65.258 49.491 -25.748 1.00 0.00 H new ATOM 0 HG21 VAL A 39 64.942 51.548 -27.931 1.00 0.00 H new ATOM 0 HG22 VAL A 39 63.899 51.531 -26.489 1.00 0.00 H new ATOM 0 HG23 VAL A 39 64.761 53.019 -26.946 1.00 0.00 H new ATOM 582 N VAL A 40 68.297 51.404 -23.878 1.00 0.00 N ATOM 583 CA VAL A 40 69.392 51.042 -22.931 1.00 0.00 C ATOM 584 C VAL A 40 70.554 52.012 -23.283 1.00 0.00 C ATOM 585 O VAL A 40 71.211 51.844 -24.340 1.00 0.00 O ATOM 586 CB VAL A 40 69.786 49.520 -23.000 1.00 0.00 C ATOM 587 CG1 VAL A 40 70.976 49.137 -22.086 1.00 0.00 C ATOM 588 CG2 VAL A 40 68.634 48.548 -22.647 1.00 0.00 C ATOM 589 OXT VAL A 40 70.809 52.953 -22.496 1.00 0.00 O ATOM 0 H VAL A 40 68.627 51.606 -24.822 1.00 0.00 H new ATOM 0 HA VAL A 40 69.088 51.157 -21.891 1.00 0.00 H new ATOM 0 HB VAL A 40 70.061 49.408 -24.049 1.00 0.00 H new ATOM 0 HG11 VAL A 40 71.187 48.073 -22.190 1.00 0.00 H new ATOM 0 HG12 VAL A 40 71.856 49.711 -22.375 1.00 0.00 H new ATOM 0 HG13 VAL A 40 70.724 49.358 -21.049 1.00 0.00 H new ATOM 0 HG21 VAL A 40 68.990 47.520 -22.719 1.00 0.00 H new ATOM 0 HG22 VAL A 40 68.292 48.743 -21.631 1.00 0.00 H new ATOM 0 HG23 VAL A 40 67.808 48.695 -23.342 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 43.171 45.115 1.573 1.00 0.00 C HETATM 601 CG9 23Y A 101 42.751 45.441 0.272 1.00 0.00 C HETATM 602 CG8 23Y A 101 41.518 45.005 -0.203 1.00 0.00 C HETATM 603 OG2 23Y A 101 44.363 45.469 2.150 1.00 0.00 O HETATM 604 CG3 23Y A 101 44.289 45.085 3.553 1.00 0.00 C HETATM 605 CG5 23Y A 101 42.332 44.329 2.412 1.00 0.00 C HETATM 606 CG6 23Y A 101 41.062 43.849 1.925 1.00 0.00 C HETATM 607 CG7 23Y A 101 40.689 44.219 0.617 1.00 0.00 C HETATM 608 CG4 23Y A 101 43.090 44.095 3.726 1.00 0.00 C HETATM 609 CB1 23Y A 101 46.510 43.817 3.292 1.00 0.00 C HETATM 610 CB2 23Y A 101 47.727 43.362 3.796 1.00 0.00 C HETATM 611 CB3 23Y A 101 48.082 43.642 5.113 1.00 0.00 C HETATM 612 OB3 23Y A 101 49.278 43.202 5.612 1.00 0.00 O HETATM 613 CB4 23Y A 101 47.220 44.365 5.930 1.00 0.00 C HETATM 614 CB5 23Y A 101 45.998 44.812 5.431 1.00 0.00 C HETATM 615 CB6 23Y A 101 45.637 44.554 4.102 1.00 0.00 C HETATM 616 CC1 23Y A 101 41.442 45.311 5.315 1.00 0.00 C HETATM 617 CC2 23Y A 101 40.783 45.419 6.537 1.00 0.00 C HETATM 618 OC2 23Y A 101 39.890 46.433 6.754 1.00 0.00 O HETATM 619 CC3 23Y A 101 41.027 44.493 7.545 1.00 0.00 C HETATM 620 CC4 23Y A 101 41.935 43.460 7.338 1.00 0.00 C HETATM 621 OC4 23Y A 101 42.161 42.551 8.335 1.00 0.00 O HETATM 622 CC5 23Y A 101 42.602 43.355 6.122 1.00 0.00 C HETATM 623 CC6 23Y A 101 42.349 44.265 5.087 1.00 0.00 C HETATM 624 CD1 23Y A 101 40.173 42.956 2.809 1.00 0.00 C HETATM 625 CD2 23Y A 101 38.966 42.423 2.533 1.00 0.00 C HETATM 626 CE1 23Y A 101 37.639 40.294 5.467 1.00 0.00 C HETATM 627 CE2 23Y A 101 36.422 39.867 4.944 1.00 0.00 C HETATM 628 OE2 23Y A 101 35.605 39.062 5.692 1.00 0.00 O HETATM 629 CE3 23Y A 101 36.036 40.259 3.666 1.00 0.00 C HETATM 630 CE4 23Y A 101 36.867 41.080 2.908 1.00 0.00 C HETATM 631 CE5 23Y A 101 38.096 41.523 3.420 1.00 0.00 C HETATM 632 CE6 23Y A 101 38.472 41.118 4.713 1.00 0.00 C HETATM 633 CF5 23Y A 101 39.463 44.817 -4.723 1.00 0.00 C HETATM 634 OF 23Y A 101 40.490 45.089 -3.717 1.00 0.00 O HETATM 635 CF1 23Y A 101 40.067 45.091 -2.317 1.00 0.00 C HETATM 636 OF1 23Y A 101 41.234 45.423 -1.510 1.00 0.00 O HETATM 637 CF2 23Y A 101 38.956 46.158 -2.117 1.00 0.00 C HETATM 638 OF2 23Y A 101 38.409 46.049 -0.804 1.00 0.00 O HETATM 639 CF3 23Y A 101 37.821 45.975 -3.151 1.00 0.00 C HETATM 640 OF3 23Y A 101 36.913 47.067 -3.079 1.00 0.00 O HETATM 641 CF4 23Y A 101 38.327 45.877 -4.607 1.00 0.00 C HETATM 642 OF4 23Y A 101 37.196 45.537 -5.409 1.00 0.00 O HETATM 643 CF6 23Y A 101 40.159 44.785 -6.098 1.00 0.00 C HETATM 644 OF6 23Y A 101 39.276 44.308 -7.113 1.00 0.00 O HETATM 0 HOF4 23Y A 101 37.495 45.057 -6.209 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 36.016 46.764 -3.334 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 37.710 46.725 -0.684 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 34.794 38.855 5.182 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 42.076 41.643 7.976 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 39.522 46.356 7.659 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 49.367 43.486 6.546 1.00 0.00 H new HETATM 0 HF62 23Y A 101 40.507 45.785 -6.356 1.00 0.00 H new HETATM 0 HF61 23Y A 101 41.039 44.144 -6.048 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 43.396 46.040 -0.370 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 39.727 43.885 0.229 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 43.330 43.037 3.837 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 44.098 45.964 4.168 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 39.742 44.300 -7.975 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 38.979 43.852 -4.575 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 38.758 46.820 -4.945 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 37.336 45.033 -2.895 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 39.405 47.142 -2.254 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 39.668 44.120 -2.025 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 39.423 41.451 5.129 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 36.560 41.382 1.907 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 35.083 39.923 3.258 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 37.941 39.984 6.467 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 38.555 42.663 1.552 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 40.575 42.722 3.795 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 43.329 42.557 5.973 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 40.506 44.577 8.499 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 41.252 46.044 4.531 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 45.319 45.366 6.079 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 47.500 44.582 6.961 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 48.400 42.787 3.160 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 46.236 43.598 2.260 1.00 0.00 H new HETATM 677 CG1 23Y A 102 64.882 52.093 -1.685 1.00 0.00 C HETATM 678 CG9 23Y A 102 66.000 51.460 -1.126 1.00 0.00 C HETATM 679 CG8 23Y A 102 66.538 50.325 -1.722 1.00 0.00 C HETATM 680 OG2 23Y A 102 64.251 53.202 -1.187 1.00 0.00 O HETATM 681 CG3 23Y A 102 63.286 53.623 -2.190 1.00 0.00 C HETATM 682 CG5 23Y A 102 64.288 51.569 -2.868 1.00 0.00 C HETATM 683 CG6 23Y A 102 64.820 50.376 -3.483 1.00 0.00 C HETATM 684 CG7 23Y A 102 65.954 49.796 -2.886 1.00 0.00 C HETATM 685 CG4 23Y A 102 63.061 52.431 -3.182 1.00 0.00 C HETATM 686 CB1 23Y A 102 61.453 53.660 -0.388 1.00 0.00 C HETATM 687 CB2 23Y A 102 60.288 54.193 0.162 1.00 0.00 C HETATM 688 CB3 23Y A 102 59.648 55.258 -0.464 1.00 0.00 C HETATM 689 OB3 23Y A 102 58.507 55.789 0.074 1.00 0.00 O HETATM 690 CB4 23Y A 102 60.169 55.794 -1.638 1.00 0.00 C HETATM 691 CB5 23Y A 102 61.334 55.265 -2.189 1.00 0.00 C HETATM 692 CB6 23Y A 102 61.989 54.193 -1.568 1.00 0.00 C HETATM 693 CC1 23Y A 102 63.849 53.358 -5.471 1.00 0.00 C HETATM 694 CC2 23Y A 102 63.585 53.752 -6.780 1.00 0.00 C HETATM 695 OC2 23Y A 102 64.599 54.190 -7.588 1.00 0.00 O HETATM 696 CC3 23Y A 102 62.286 53.698 -7.273 1.00 0.00 C HETATM 697 CC4 23Y A 102 61.248 53.251 -6.463 1.00 0.00 C HETATM 698 OC4 23Y A 102 59.973 53.213 -6.962 1.00 0.00 O HETATM 699 CC5 23Y A 102 61.508 52.849 -5.156 1.00 0.00 C HETATM 700 CC6 23Y A 102 62.813 52.892 -4.647 1.00 0.00 C HETATM 701 CD1 23Y A 102 64.145 49.769 -4.725 1.00 0.00 C HETATM 702 CD2 23Y A 102 64.524 48.704 -5.462 1.00 0.00 C HETATM 703 CE1 23Y A 102 62.118 48.091 -8.419 1.00 0.00 C HETATM 704 CE2 23Y A 102 62.704 46.966 -8.997 1.00 0.00 C HETATM 705 OE2 23Y A 102 62.145 46.389 -10.106 1.00 0.00 O HETATM 706 CE3 23Y A 102 63.860 46.427 -8.449 1.00 0.00 C HETATM 707 CE4 23Y A 102 64.426 46.989 -7.309 1.00 0.00 C HETATM 708 CE5 23Y A 102 63.848 48.120 -6.710 1.00 0.00 C HETATM 709 CE6 23Y A 102 62.688 48.667 -7.286 1.00 0.00 C HETATM 710 CF5 23Y A 102 68.033 46.112 -1.155 1.00 0.00 C HETATM 711 OF 23Y A 102 67.470 47.450 -1.020 1.00 0.00 O HETATM 712 CF1 23Y A 102 68.338 48.575 -1.360 1.00 0.00 C HETATM 713 OF1 23Y A 102 67.656 49.819 -1.060 1.00 0.00 O HETATM 714 CF2 23Y A 102 69.624 48.525 -0.495 1.00 0.00 C HETATM 715 OF2 23Y A 102 70.560 49.506 -0.935 1.00 0.00 O HETATM 716 CF3 23Y A 102 70.302 47.138 -0.558 1.00 0.00 C HETATM 717 OF3 23Y A 102 71.371 47.115 0.383 1.00 0.00 O HETATM 718 CF4 23Y A 102 69.308 45.984 -0.265 1.00 0.00 C HETATM 719 OF4 23Y A 102 69.964 44.740 -0.498 1.00 0.00 O HETATM 720 CF6 23Y A 102 66.915 45.114 -0.797 1.00 0.00 C HETATM 721 OF6 23Y A 102 67.298 43.763 -1.050 1.00 0.00 O HETATM 0 HOF4 23Y A 102 69.301 44.061 -0.742 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 71.909 46.307 0.247 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 71.468 49.216 -0.709 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 62.682 45.616 -10.379 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 59.362 52.876 -6.274 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 64.238 54.423 -8.469 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 58.192 56.527 -0.489 1.00 0.00 H new HETATM 0 HF62 23Y A 102 66.654 45.225 0.256 1.00 0.00 H new HETATM 0 HF61 23Y A 102 66.021 45.351 -1.374 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 66.451 51.860 -0.218 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 66.394 48.908 -3.340 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 62.144 51.854 -3.061 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 63.680 54.466 -2.757 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 66.562 43.163 -0.808 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 68.367 45.899 -2.170 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 68.988 46.037 0.776 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 70.676 46.982 -1.570 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 69.322 48.726 0.533 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 68.588 48.516 -2.419 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 62.230 49.551 -6.842 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 65.325 46.548 -6.878 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 64.327 45.559 -8.914 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 61.215 48.520 -8.853 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 65.427 48.193 -5.128 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 63.234 50.268 -5.056 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 60.692 52.499 -4.525 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 62.081 54.007 -8.298 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 64.867 53.412 -5.084 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 61.739 55.687 -3.109 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 59.665 56.628 -2.127 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 59.879 53.776 1.082 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 61.950 52.823 0.103 1.00 0.00 H new