USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 303 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 ALA N :NH3+ 132:sc= 0.0542 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 81:sc= 0.934 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 153:sc=-0.00899 (180deg=-0.524) USER MOD Single : A 16 ASN : amide:sc= -0.0239 K(o=-0.024,f=-0.75) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -3! C(o=-3!,f=-5.5!) USER MOD Single : A 32 SER OG : rot -30:sc= 0.0666 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.158 -0.448 11.317 1.00 0.00 N ATOM 2 CA ALA A 1 22.737 -0.280 10.900 1.00 0.00 C ATOM 3 C ALA A 1 22.672 -0.064 9.385 1.00 0.00 C ATOM 4 O ALA A 1 23.588 0.476 8.798 1.00 0.00 O ATOM 5 CB ALA A 1 22.136 0.932 11.614 1.00 0.00 C ATOM 0 H1 ALA A 1 24.353 0.160 12.138 1.00 0.00 H new ATOM 0 H2 ALA A 1 24.329 -1.441 11.574 1.00 0.00 H new ATOM 0 H3 ALA A 1 24.784 -0.181 10.531 1.00 0.00 H new ATOM 0 HA ALA A 1 22.172 -1.174 11.164 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.097 1.055 11.309 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.182 0.779 12.692 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.700 1.827 11.350 1.00 0.00 H new ATOM 13 N PRO A 2 21.584 -0.495 8.799 1.00 0.00 N ATOM 14 CA PRO A 2 21.361 -0.365 7.347 1.00 0.00 C ATOM 15 C PRO A 2 20.958 1.070 6.995 1.00 0.00 C ATOM 16 O PRO A 2 19.890 1.529 7.348 1.00 0.00 O ATOM 17 CB PRO A 2 20.212 -1.339 7.067 1.00 0.00 C ATOM 18 CG PRO A 2 19.470 -1.538 8.410 1.00 0.00 C ATOM 19 CD PRO A 2 20.478 -1.150 9.529 1.00 0.00 C ATOM 0 HA PRO A 2 22.251 -0.585 6.757 1.00 0.00 H new ATOM 0 HB2 PRO A 2 19.540 -0.939 6.308 1.00 0.00 H new ATOM 0 HB3 PRO A 2 20.591 -2.288 6.689 1.00 0.00 H new ATOM 0 HG2 PRO A 2 18.578 -0.914 8.457 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.142 -2.571 8.523 1.00 0.00 H new ATOM 0 HD2 PRO A 2 20.026 -0.477 10.258 1.00 0.00 H new ATOM 0 HD3 PRO A 2 20.824 -2.027 10.076 1.00 0.00 H new ATOM 27 N ASP A 3 21.805 1.780 6.302 1.00 0.00 N ATOM 28 CA ASP A 3 21.470 3.183 5.928 1.00 0.00 C ATOM 29 C ASP A 3 20.881 3.208 4.517 1.00 0.00 C ATOM 30 O ASP A 3 20.805 2.197 3.847 1.00 0.00 O ATOM 31 CB ASP A 3 22.740 4.035 5.966 1.00 0.00 C ATOM 32 CG ASP A 3 22.364 5.516 6.018 1.00 0.00 C ATOM 33 OD1 ASP A 3 21.484 5.857 6.792 1.00 0.00 O ATOM 34 OD2 ASP A 3 22.961 6.285 5.283 1.00 0.00 O ATOM 0 H ASP A 3 22.714 1.450 5.979 1.00 0.00 H new ATOM 0 HA ASP A 3 20.741 3.584 6.632 1.00 0.00 H new ATOM 0 HB2 ASP A 3 23.341 3.771 6.836 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.350 3.835 5.085 1.00 0.00 H new ATOM 39 N VAL A 4 20.463 4.356 4.059 1.00 0.00 N ATOM 40 CA VAL A 4 19.879 4.445 2.691 1.00 0.00 C ATOM 41 C VAL A 4 20.901 3.947 1.668 1.00 0.00 C ATOM 42 O VAL A 4 20.558 3.586 0.560 1.00 0.00 O ATOM 43 CB VAL A 4 19.515 5.899 2.386 1.00 0.00 C ATOM 44 CG1 VAL A 4 20.784 6.752 2.375 1.00 0.00 C ATOM 45 CG2 VAL A 4 18.837 5.978 1.017 1.00 0.00 C ATOM 0 H VAL A 4 20.501 5.236 4.573 1.00 0.00 H new ATOM 0 HA VAL A 4 18.982 3.828 2.637 1.00 0.00 H new ATOM 0 HB VAL A 4 18.834 6.271 3.152 1.00 0.00 H new ATOM 0 HG11 VAL A 4 20.524 7.788 2.158 1.00 0.00 H new ATOM 0 HG12 VAL A 4 21.268 6.696 3.350 1.00 0.00 H new ATOM 0 HG13 VAL A 4 21.465 6.381 1.610 1.00 0.00 H new ATOM 0 HG21 VAL A 4 18.577 7.014 0.799 1.00 0.00 H new ATOM 0 HG22 VAL A 4 19.518 5.606 0.252 1.00 0.00 H new ATOM 0 HG23 VAL A 4 17.932 5.371 1.024 1.00 0.00 H new ATOM 55 N SER A 5 22.154 3.915 2.032 1.00 0.00 N ATOM 56 CA SER A 5 23.191 3.428 1.078 1.00 0.00 C ATOM 57 C SER A 5 23.388 1.928 1.283 1.00 0.00 C ATOM 58 O SER A 5 24.475 1.406 1.130 1.00 0.00 O ATOM 59 CB SER A 5 24.508 4.162 1.329 1.00 0.00 C ATOM 60 OG SER A 5 24.719 5.116 0.297 1.00 0.00 O ATOM 0 H SER A 5 22.504 4.204 2.946 1.00 0.00 H new ATOM 0 HA SER A 5 22.869 3.620 0.054 1.00 0.00 H new ATOM 0 HB2 SER A 5 24.482 4.659 2.299 1.00 0.00 H new ATOM 0 HB3 SER A 5 25.334 3.451 1.357 1.00 0.00 H new ATOM 0 HG SER A 5 25.562 5.589 0.457 1.00 0.00 H new ATOM 66 N SER A 6 22.331 1.242 1.622 1.00 0.00 N ATOM 67 CA SER A 6 22.400 -0.228 1.845 1.00 0.00 C ATOM 68 C SER A 6 21.271 -0.639 2.791 1.00 0.00 C ATOM 69 O SER A 6 21.447 -1.464 3.665 1.00 0.00 O ATOM 70 CB SER A 6 23.745 -0.608 2.467 1.00 0.00 C ATOM 71 OG SER A 6 24.668 -0.924 1.434 1.00 0.00 O ATOM 0 H SER A 6 21.405 1.648 1.756 1.00 0.00 H new ATOM 0 HA SER A 6 22.297 -0.742 0.889 1.00 0.00 H new ATOM 0 HB2 SER A 6 24.125 0.216 3.071 1.00 0.00 H new ATOM 0 HB3 SER A 6 23.622 -1.461 3.134 1.00 0.00 H new ATOM 0 HG SER A 6 25.045 -0.097 1.068 1.00 0.00 H new ATOM 77 N ALA A 7 20.112 -0.065 2.621 1.00 0.00 N ATOM 78 CA ALA A 7 18.966 -0.414 3.506 1.00 0.00 C ATOM 79 C ALA A 7 17.709 -0.594 2.656 1.00 0.00 C ATOM 80 O ALA A 7 16.600 -0.415 3.120 1.00 0.00 O ATOM 81 CB ALA A 7 18.740 0.711 4.517 1.00 0.00 C ATOM 0 H ALA A 7 19.909 0.633 1.905 1.00 0.00 H new ATOM 0 HA ALA A 7 19.184 -1.340 4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 7 17.901 0.455 5.164 1.00 0.00 H new ATOM 0 HB2 ALA A 7 19.638 0.843 5.121 1.00 0.00 H new ATOM 0 HB3 ALA A 7 18.520 1.638 3.987 1.00 0.00 H new ATOM 87 N LEU A 8 17.879 -0.941 1.410 1.00 0.00 N ATOM 88 CA LEU A 8 16.705 -1.134 0.513 1.00 0.00 C ATOM 89 C LEU A 8 16.108 0.229 0.159 1.00 0.00 C ATOM 90 O LEU A 8 14.907 0.397 0.097 1.00 0.00 O ATOM 91 CB LEU A 8 15.651 -1.994 1.217 1.00 0.00 C ATOM 92 CG LEU A 8 15.507 -3.328 0.484 1.00 0.00 C ATOM 93 CD1 LEU A 8 15.252 -3.073 -1.002 1.00 0.00 C ATOM 94 CD2 LEU A 8 16.795 -4.139 0.647 1.00 0.00 C ATOM 0 H LEU A 8 18.786 -1.100 0.972 1.00 0.00 H new ATOM 0 HA LEU A 8 17.024 -1.638 -0.399 1.00 0.00 H new ATOM 0 HB2 LEU A 8 15.940 -2.166 2.254 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.694 -1.472 1.236 1.00 0.00 H new ATOM 0 HG LEU A 8 14.669 -3.883 0.905 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.150 -4.025 -1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 8 14.336 -2.495 -1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.089 -2.517 -1.425 1.00 0.00 H new ATOM 0 HD21 LEU A 8 16.694 -5.091 0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 8 17.632 -3.581 0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 8 16.977 -4.323 1.706 1.00 0.00 H new ATOM 106 N ASP A 9 16.944 1.202 -0.078 1.00 0.00 N ATOM 107 CA ASP A 9 16.439 2.555 -0.433 1.00 0.00 C ATOM 108 C ASP A 9 15.677 2.480 -1.755 1.00 0.00 C ATOM 109 O ASP A 9 14.815 3.289 -2.037 1.00 0.00 O ATOM 110 CB ASP A 9 17.626 3.501 -0.585 1.00 0.00 C ATOM 111 CG ASP A 9 17.126 4.903 -0.935 1.00 0.00 C ATOM 112 OD1 ASP A 9 16.160 5.335 -0.327 1.00 0.00 O ATOM 113 OD2 ASP A 9 17.716 5.521 -1.805 1.00 0.00 O ATOM 0 H ASP A 9 17.960 1.116 -0.040 1.00 0.00 H new ATOM 0 HA ASP A 9 15.773 2.920 0.349 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.201 3.530 0.340 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.295 3.138 -1.365 1.00 0.00 H new ATOM 118 N LYS A 10 15.989 1.510 -2.567 1.00 0.00 N ATOM 119 CA LYS A 10 15.289 1.371 -3.872 1.00 0.00 C ATOM 120 C LYS A 10 13.887 0.818 -3.634 1.00 0.00 C ATOM 121 O LYS A 10 12.896 1.446 -3.946 1.00 0.00 O ATOM 122 CB LYS A 10 16.067 0.399 -4.757 1.00 0.00 C ATOM 123 CG LYS A 10 16.912 1.183 -5.763 1.00 0.00 C ATOM 124 CD LYS A 10 16.411 0.901 -7.181 1.00 0.00 C ATOM 125 CE LYS A 10 15.103 1.657 -7.421 1.00 0.00 C ATOM 126 NZ LYS A 10 14.262 0.899 -8.390 1.00 0.00 N ATOM 0 H LYS A 10 16.702 0.805 -2.382 1.00 0.00 H new ATOM 0 HA LYS A 10 15.223 2.344 -4.360 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.708 -0.233 -4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.377 -0.261 -5.283 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.852 2.250 -5.550 1.00 0.00 H new ATOM 0 HG3 LYS A 10 17.960 0.898 -5.673 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.160 1.209 -7.910 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.255 -0.169 -7.317 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.567 1.786 -6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.313 2.654 -7.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.373 1.412 -8.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.774 0.798 -9.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.052 -0.044 -8.004 1.00 0.00 H new ATOM 140 N LEU A 11 13.801 -0.362 -3.089 1.00 0.00 N ATOM 141 CA LEU A 11 12.470 -0.974 -2.830 1.00 0.00 C ATOM 142 C LEU A 11 11.597 -0.027 -1.999 1.00 0.00 C ATOM 143 O LEU A 11 10.392 -0.003 -2.144 1.00 0.00 O ATOM 144 CB LEU A 11 12.675 -2.281 -2.074 1.00 0.00 C ATOM 145 CG LEU A 11 11.407 -3.127 -2.139 1.00 0.00 C ATOM 146 CD1 LEU A 11 11.014 -3.358 -3.600 1.00 0.00 C ATOM 147 CD2 LEU A 11 11.679 -4.470 -1.468 1.00 0.00 C ATOM 0 H LEU A 11 14.600 -0.932 -2.810 1.00 0.00 H new ATOM 0 HA LEU A 11 11.966 -1.162 -3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.512 -2.832 -2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 11 12.930 -2.073 -1.035 1.00 0.00 H new ATOM 0 HG LEU A 11 10.593 -2.612 -1.628 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.108 -3.963 -3.642 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.833 -2.398 -4.084 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.821 -3.878 -4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.780 -5.085 -1.507 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.490 -4.979 -1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.961 -4.307 -0.428 1.00 0.00 H new ATOM 159 N LYS A 12 12.183 0.753 -1.130 1.00 0.00 N ATOM 160 CA LYS A 12 11.363 1.686 -0.307 1.00 0.00 C ATOM 161 C LYS A 12 10.470 2.516 -1.228 1.00 0.00 C ATOM 162 O LYS A 12 9.326 2.789 -0.923 1.00 0.00 O ATOM 163 CB LYS A 12 12.284 2.614 0.486 1.00 0.00 C ATOM 164 CG LYS A 12 11.446 3.668 1.213 1.00 0.00 C ATOM 165 CD LYS A 12 11.947 5.065 0.843 1.00 0.00 C ATOM 166 CE LYS A 12 10.754 6.006 0.666 1.00 0.00 C ATOM 167 NZ LYS A 12 10.624 6.377 -0.771 1.00 0.00 N ATOM 0 H LYS A 12 13.188 0.784 -0.956 1.00 0.00 H new ATOM 0 HA LYS A 12 10.744 1.116 0.386 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.866 2.038 1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.994 3.098 -0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.396 3.563 0.941 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.512 3.520 2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.609 5.443 1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.529 5.022 -0.077 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.841 5.522 1.012 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.890 6.901 1.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.632 6.606 -0.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.221 7.205 -0.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.929 5.579 -1.364 1.00 0.00 H new ATOM 181 N GLU A 13 10.984 2.912 -2.358 1.00 0.00 N ATOM 182 CA GLU A 13 10.169 3.717 -3.309 1.00 0.00 C ATOM 183 C GLU A 13 9.095 2.821 -3.929 1.00 0.00 C ATOM 184 O GLU A 13 8.012 3.266 -4.254 1.00 0.00 O ATOM 185 CB GLU A 13 11.073 4.269 -4.414 1.00 0.00 C ATOM 186 CG GLU A 13 10.956 5.794 -4.455 1.00 0.00 C ATOM 187 CD GLU A 13 9.479 6.193 -4.464 1.00 0.00 C ATOM 188 OE1 GLU A 13 8.733 5.612 -5.235 1.00 0.00 O ATOM 189 OE2 GLU A 13 9.119 7.073 -3.699 1.00 0.00 O ATOM 0 H GLU A 13 11.936 2.712 -2.665 1.00 0.00 H new ATOM 0 HA GLU A 13 9.697 4.545 -2.781 1.00 0.00 H new ATOM 0 HB2 GLU A 13 12.107 3.978 -4.232 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.788 3.846 -5.377 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.456 6.231 -3.591 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.454 6.184 -5.343 1.00 0.00 H new ATOM 196 N PHE A 14 9.389 1.559 -4.100 1.00 0.00 N ATOM 197 CA PHE A 14 8.390 0.633 -4.702 1.00 0.00 C ATOM 198 C PHE A 14 7.176 0.505 -3.780 1.00 0.00 C ATOM 199 O PHE A 14 6.044 0.571 -4.216 1.00 0.00 O ATOM 200 CB PHE A 14 9.023 -0.744 -4.904 1.00 0.00 C ATOM 201 CG PHE A 14 7.998 -1.688 -5.484 1.00 0.00 C ATOM 202 CD1 PHE A 14 7.772 -1.714 -6.865 1.00 0.00 C ATOM 203 CD2 PHE A 14 7.272 -2.538 -4.640 1.00 0.00 C ATOM 204 CE1 PHE A 14 6.821 -2.590 -7.403 1.00 0.00 C ATOM 205 CE2 PHE A 14 6.321 -3.414 -5.178 1.00 0.00 C ATOM 206 CZ PHE A 14 6.096 -3.440 -6.559 1.00 0.00 C ATOM 0 H PHE A 14 10.280 1.131 -3.848 1.00 0.00 H new ATOM 0 HA PHE A 14 8.070 1.032 -5.664 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.881 -0.667 -5.571 1.00 0.00 H new ATOM 0 HB3 PHE A 14 9.392 -1.130 -3.954 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.331 -1.058 -7.516 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.446 -2.518 -3.574 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.647 -2.610 -8.469 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.761 -4.069 -4.527 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.363 -4.116 -6.974 1.00 0.00 H new ATOM 216 N GLY A 15 7.402 0.327 -2.509 1.00 0.00 N ATOM 217 CA GLY A 15 6.261 0.201 -1.560 1.00 0.00 C ATOM 218 C GLY A 15 5.669 1.587 -1.300 1.00 0.00 C ATOM 219 O GLY A 15 4.714 1.742 -0.567 1.00 0.00 O ATOM 0 H GLY A 15 8.328 0.263 -2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.500 -0.461 -1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.598 -0.245 -0.624 1.00 0.00 H new ATOM 223 N ASN A 16 6.241 2.595 -1.894 1.00 0.00 N ATOM 224 CA ASN A 16 5.738 3.973 -1.695 1.00 0.00 C ATOM 225 C ASN A 16 4.716 4.314 -2.785 1.00 0.00 C ATOM 226 O ASN A 16 3.605 4.715 -2.507 1.00 0.00 O ATOM 227 CB ASN A 16 6.917 4.940 -1.775 1.00 0.00 C ATOM 228 CG ASN A 16 6.507 6.301 -1.211 1.00 0.00 C ATOM 229 OD1 ASN A 16 5.713 7.004 -1.805 1.00 0.00 O ATOM 230 ND2 ASN A 16 7.018 6.707 -0.081 1.00 0.00 N ATOM 0 H ASN A 16 7.046 2.517 -2.516 1.00 0.00 H new ATOM 0 HA ASN A 16 5.255 4.054 -0.721 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.764 4.543 -1.215 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.242 5.047 -2.810 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.751 7.613 0.303 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.684 6.118 0.418 1.00 0.00 H new ATOM 237 N THR A 17 5.091 4.161 -4.025 1.00 0.00 N ATOM 238 CA THR A 17 4.156 4.476 -5.142 1.00 0.00 C ATOM 239 C THR A 17 2.918 3.561 -5.060 1.00 0.00 C ATOM 240 O THR A 17 2.322 3.429 -4.011 1.00 0.00 O ATOM 241 CB THR A 17 4.906 4.285 -6.467 1.00 0.00 C ATOM 242 OG1 THR A 17 4.096 4.730 -7.547 1.00 0.00 O ATOM 243 CG2 THR A 17 5.265 2.808 -6.654 1.00 0.00 C ATOM 0 H THR A 17 6.011 3.829 -4.314 1.00 0.00 H new ATOM 0 HA THR A 17 3.809 5.507 -5.075 1.00 0.00 H new ATOM 0 HB THR A 17 5.824 4.872 -6.446 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.580 4.608 -8.391 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.797 2.679 -7.597 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.900 2.481 -5.831 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.353 2.211 -6.668 1.00 0.00 H new ATOM 251 N LEU A 18 2.527 2.955 -6.161 1.00 0.00 N ATOM 252 CA LEU A 18 1.328 2.053 -6.199 1.00 0.00 C ATOM 253 C LEU A 18 0.963 1.518 -4.808 1.00 0.00 C ATOM 254 O LEU A 18 -0.185 1.519 -4.435 1.00 0.00 O ATOM 255 CB LEU A 18 1.635 0.879 -7.136 1.00 0.00 C ATOM 256 CG LEU A 18 0.614 -0.243 -6.928 1.00 0.00 C ATOM 257 CD1 LEU A 18 0.524 -1.092 -8.198 1.00 0.00 C ATOM 258 CD2 LEU A 18 1.060 -1.125 -5.759 1.00 0.00 C ATOM 0 H LEU A 18 3.003 3.052 -7.058 1.00 0.00 H new ATOM 0 HA LEU A 18 0.475 2.628 -6.558 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.611 1.215 -8.173 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.641 0.505 -6.945 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.362 0.189 -6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.203 -1.891 -8.051 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.210 -0.466 -9.033 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.500 -1.525 -8.416 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.335 -1.925 -5.609 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.036 -1.557 -5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.128 -0.522 -4.853 1.00 0.00 H new ATOM 270 N GLU A 19 1.911 1.048 -4.044 1.00 0.00 N ATOM 271 CA GLU A 19 1.571 0.508 -2.690 1.00 0.00 C ATOM 272 C GLU A 19 0.660 1.484 -1.942 1.00 0.00 C ATOM 273 O GLU A 19 -0.487 1.193 -1.674 1.00 0.00 O ATOM 274 CB GLU A 19 2.851 0.292 -1.882 1.00 0.00 C ATOM 275 CG GLU A 19 2.912 -1.161 -1.410 1.00 0.00 C ATOM 276 CD GLU A 19 4.043 -1.322 -0.393 1.00 0.00 C ATOM 277 OE1 GLU A 19 4.073 -0.557 0.556 1.00 0.00 O ATOM 278 OE2 GLU A 19 4.861 -2.209 -0.581 1.00 0.00 O ATOM 0 H GLU A 19 2.900 1.013 -4.293 1.00 0.00 H new ATOM 0 HA GLU A 19 1.051 -0.442 -2.815 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.724 0.525 -2.492 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.872 0.966 -1.025 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.961 -1.448 -0.961 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.076 -1.824 -2.260 1.00 0.00 H new ATOM 285 N ASP A 20 1.160 2.635 -1.594 1.00 0.00 N ATOM 286 CA ASP A 20 0.312 3.619 -0.858 1.00 0.00 C ATOM 287 C ASP A 20 -1.041 3.735 -1.559 1.00 0.00 C ATOM 288 O ASP A 20 -2.051 4.024 -0.947 1.00 0.00 O ATOM 289 CB ASP A 20 1.001 4.985 -0.849 1.00 0.00 C ATOM 290 CG ASP A 20 0.929 5.585 0.556 1.00 0.00 C ATOM 291 OD1 ASP A 20 1.157 4.852 1.504 1.00 0.00 O ATOM 292 OD2 ASP A 20 0.646 6.767 0.660 1.00 0.00 O ATOM 0 H ASP A 20 2.115 2.939 -1.785 1.00 0.00 H new ATOM 0 HA ASP A 20 0.168 3.283 0.169 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.041 4.881 -1.159 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.520 5.651 -1.565 1.00 0.00 H new ATOM 297 N LYS A 21 -1.064 3.507 -2.841 1.00 0.00 N ATOM 298 CA LYS A 21 -2.345 3.594 -3.601 1.00 0.00 C ATOM 299 C LYS A 21 -3.254 2.438 -3.182 1.00 0.00 C ATOM 300 O LYS A 21 -4.428 2.614 -2.925 1.00 0.00 O ATOM 301 CB LYS A 21 -2.055 3.506 -5.105 1.00 0.00 C ATOM 302 CG LYS A 21 -3.302 3.916 -5.890 1.00 0.00 C ATOM 303 CD LYS A 21 -3.918 2.682 -6.552 1.00 0.00 C ATOM 304 CE LYS A 21 -4.431 3.051 -7.945 1.00 0.00 C ATOM 305 NZ LYS A 21 -3.587 2.386 -8.978 1.00 0.00 N ATOM 0 H LYS A 21 -0.247 3.263 -3.400 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.838 4.542 -3.387 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.219 4.156 -5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.763 2.490 -5.371 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.027 4.384 -5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.041 4.656 -6.647 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.176 1.887 -6.625 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.736 2.299 -5.942 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.470 2.742 -8.055 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.404 4.132 -8.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.936 2.637 -9.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.601 2.702 -8.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.634 1.355 -8.854 1.00 0.00 H new ATOM 319 N ALA A 22 -2.708 1.260 -3.100 1.00 0.00 N ATOM 320 CA ALA A 22 -3.513 0.082 -2.685 1.00 0.00 C ATOM 321 C ALA A 22 -4.172 0.391 -1.346 1.00 0.00 C ATOM 322 O ALA A 22 -5.349 0.160 -1.150 1.00 0.00 O ATOM 323 CB ALA A 22 -2.589 -1.131 -2.541 1.00 0.00 C ATOM 0 H ALA A 22 -1.729 1.061 -3.305 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.278 -0.137 -3.430 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.173 -1.999 -2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.106 -1.336 -3.496 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.830 -0.922 -1.787 1.00 0.00 H new ATOM 329 N TRP A 23 -3.424 0.931 -0.429 1.00 0.00 N ATOM 330 CA TRP A 23 -3.987 1.280 0.882 1.00 0.00 C ATOM 331 C TRP A 23 -5.004 2.402 0.688 1.00 0.00 C ATOM 332 O TRP A 23 -5.997 2.488 1.383 1.00 0.00 O ATOM 333 CB TRP A 23 -2.843 1.755 1.762 1.00 0.00 C ATOM 334 CG TRP A 23 -2.575 0.742 2.819 1.00 0.00 C ATOM 335 CD1 TRP A 23 -1.694 -0.277 2.714 1.00 0.00 C ATOM 336 CD2 TRP A 23 -3.180 0.632 4.129 1.00 0.00 C ATOM 337 NE1 TRP A 23 -1.718 -1.007 3.891 1.00 0.00 N ATOM 338 CE2 TRP A 23 -2.623 -0.482 4.796 1.00 0.00 C ATOM 339 CE3 TRP A 23 -4.149 1.391 4.793 1.00 0.00 C ATOM 340 CZ2 TRP A 23 -3.019 -0.831 6.087 1.00 0.00 C ATOM 341 CZ3 TRP A 23 -4.555 1.047 6.093 1.00 0.00 C ATOM 342 CH2 TRP A 23 -3.990 -0.063 6.740 1.00 0.00 C ATOM 0 H TRP A 23 -2.433 1.145 -0.543 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.482 0.427 1.346 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.948 1.913 1.160 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.094 2.713 2.217 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.074 -0.487 1.855 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.141 -1.829 4.068 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.588 2.247 4.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.580 -1.687 6.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.305 1.639 6.597 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.304 -0.324 7.740 1.00 0.00 H new ATOM 353 N GLU A 24 -4.765 3.256 -0.271 1.00 0.00 N ATOM 354 CA GLU A 24 -5.711 4.365 -0.540 1.00 0.00 C ATOM 355 C GLU A 24 -7.040 3.772 -1.003 1.00 0.00 C ATOM 356 O GLU A 24 -8.087 4.372 -0.862 1.00 0.00 O ATOM 357 CB GLU A 24 -5.137 5.253 -1.640 1.00 0.00 C ATOM 358 CG GLU A 24 -6.055 6.457 -1.859 1.00 0.00 C ATOM 359 CD GLU A 24 -5.216 7.673 -2.257 1.00 0.00 C ATOM 360 OE1 GLU A 24 -4.450 8.136 -1.429 1.00 0.00 O ATOM 361 OE2 GLU A 24 -5.354 8.120 -3.384 1.00 0.00 O ATOM 0 H GLU A 24 -3.948 3.228 -0.881 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.865 4.958 0.361 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.138 5.590 -1.365 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.038 4.685 -2.565 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.784 6.235 -2.638 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.615 6.671 -0.949 1.00 0.00 H new ATOM 368 N VAL A 25 -6.999 2.590 -1.554 1.00 0.00 N ATOM 369 CA VAL A 25 -8.243 1.937 -2.030 1.00 0.00 C ATOM 370 C VAL A 25 -9.000 1.377 -0.825 1.00 0.00 C ATOM 371 O VAL A 25 -10.206 1.230 -0.850 1.00 0.00 O ATOM 372 CB VAL A 25 -7.863 0.811 -2.996 1.00 0.00 C ATOM 373 CG1 VAL A 25 -8.994 -0.212 -3.085 1.00 0.00 C ATOM 374 CG2 VAL A 25 -7.604 1.400 -4.384 1.00 0.00 C ATOM 0 H VAL A 25 -6.147 2.047 -1.694 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.883 2.652 -2.547 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.964 0.316 -2.629 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.712 -1.007 -3.775 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.179 -0.636 -2.098 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.899 0.277 -3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.333 0.601 -5.074 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.505 1.898 -4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.789 2.121 -4.327 1.00 0.00 H new ATOM 384 N ILE A 26 -8.303 1.071 0.232 1.00 0.00 N ATOM 385 CA ILE A 26 -8.985 0.536 1.437 1.00 0.00 C ATOM 386 C ILE A 26 -9.948 1.596 1.965 1.00 0.00 C ATOM 387 O ILE A 26 -10.857 1.310 2.715 1.00 0.00 O ATOM 388 CB ILE A 26 -7.947 0.216 2.505 1.00 0.00 C ATOM 389 CG1 ILE A 26 -6.995 -0.849 1.970 1.00 0.00 C ATOM 390 CG2 ILE A 26 -8.646 -0.307 3.761 1.00 0.00 C ATOM 391 CD1 ILE A 26 -5.725 -0.862 2.818 1.00 0.00 C ATOM 0 H ILE A 26 -7.291 1.169 0.312 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.533 -0.372 1.184 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.388 1.118 2.756 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.474 -1.828 1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.749 -0.643 0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.901 -0.535 4.524 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.331 0.452 4.139 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.204 -1.211 3.517 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.042 -1.622 2.439 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.244 0.115 2.768 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.981 -1.088 3.853 1.00 0.00 H new ATOM 403 N ASN A 27 -9.746 2.824 1.576 1.00 0.00 N ATOM 404 CA ASN A 27 -10.643 3.917 2.047 1.00 0.00 C ATOM 405 C ASN A 27 -11.830 4.055 1.091 1.00 0.00 C ATOM 406 O ASN A 27 -12.866 4.581 1.448 1.00 0.00 O ATOM 407 CB ASN A 27 -9.864 5.233 2.088 1.00 0.00 C ATOM 408 CG ASN A 27 -9.774 5.730 3.532 1.00 0.00 C ATOM 409 OD1 ASN A 27 -10.769 6.099 4.123 1.00 0.00 O ATOM 410 ND2 ASN A 27 -8.614 5.754 4.130 1.00 0.00 N ATOM 0 H ASN A 27 -8.996 3.119 0.950 1.00 0.00 H new ATOM 0 HA ASN A 27 -11.010 3.680 3.046 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.864 5.088 1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -10.358 5.979 1.466 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.543 6.082 5.093 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.778 5.444 3.634 1.00 0.00 H new ATOM 417 N ARG A 28 -11.696 3.579 -0.117 1.00 0.00 N ATOM 418 CA ARG A 28 -12.828 3.680 -1.082 1.00 0.00 C ATOM 419 C ARG A 28 -13.669 2.408 -0.989 1.00 0.00 C ATOM 420 O ARG A 28 -14.797 2.356 -1.439 1.00 0.00 O ATOM 421 CB ARG A 28 -12.287 3.834 -2.507 1.00 0.00 C ATOM 422 CG ARG A 28 -11.659 2.513 -2.973 1.00 0.00 C ATOM 423 CD ARG A 28 -12.304 2.076 -4.292 1.00 0.00 C ATOM 424 NE ARG A 28 -13.753 1.837 -4.071 1.00 0.00 N ATOM 425 CZ ARG A 28 -14.354 0.849 -4.677 1.00 0.00 C ATOM 426 NH1 ARG A 28 -13.854 0.359 -5.779 1.00 0.00 N ATOM 427 NH2 ARG A 28 -15.454 0.352 -4.182 1.00 0.00 N ATOM 0 H ARG A 28 -10.856 3.126 -0.476 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.439 4.550 -0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -13.093 4.122 -3.182 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -11.544 4.631 -2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -10.584 2.636 -3.105 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.801 1.743 -2.214 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -12.162 2.844 -5.052 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -11.826 1.169 -4.662 1.00 0.00 H new ATOM 0 HE ARG A 28 -14.280 2.446 -3.445 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.994 0.748 -6.166 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.323 -0.413 -6.253 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.845 0.735 -3.321 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.923 -0.420 -4.656 1.00 0.00 H new ATOM 441 N ILE A 29 -13.116 1.381 -0.411 1.00 0.00 N ATOM 442 CA ILE A 29 -13.853 0.097 -0.280 1.00 0.00 C ATOM 443 C ILE A 29 -14.296 -0.089 1.171 1.00 0.00 C ATOM 444 O ILE A 29 -15.328 -0.666 1.453 1.00 0.00 O ATOM 445 CB ILE A 29 -12.914 -1.042 -0.670 1.00 0.00 C ATOM 446 CG1 ILE A 29 -12.732 -1.046 -2.188 1.00 0.00 C ATOM 447 CG2 ILE A 29 -13.505 -2.379 -0.225 1.00 0.00 C ATOM 448 CD1 ILE A 29 -11.457 -1.811 -2.549 1.00 0.00 C ATOM 0 H ILE A 29 -12.174 1.377 -0.020 1.00 0.00 H new ATOM 0 HA ILE A 29 -14.730 0.101 -0.927 1.00 0.00 H new ATOM 0 HB ILE A 29 -11.950 -0.898 -0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.594 -1.510 -2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.672 -0.023 -2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.830 -3.187 -0.507 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.637 -2.377 0.857 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.471 -2.529 -0.708 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.328 -1.813 -3.631 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.598 -1.328 -2.082 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.535 -2.837 -2.191 1.00 0.00 H new ATOM 460 N LYS A 30 -13.509 0.386 2.092 1.00 0.00 N ATOM 461 CA LYS A 30 -13.858 0.233 3.533 1.00 0.00 C ATOM 462 C LYS A 30 -15.058 1.116 3.874 1.00 0.00 C ATOM 463 O LYS A 30 -15.882 0.762 4.694 1.00 0.00 O ATOM 464 CB LYS A 30 -12.664 0.641 4.398 1.00 0.00 C ATOM 465 CG LYS A 30 -12.996 0.399 5.872 1.00 0.00 C ATOM 466 CD LYS A 30 -11.725 -0.003 6.623 1.00 0.00 C ATOM 467 CE LYS A 30 -11.938 -1.359 7.297 1.00 0.00 C ATOM 468 NZ LYS A 30 -11.994 -1.176 8.775 1.00 0.00 N ATOM 0 H LYS A 30 -12.634 0.877 1.910 1.00 0.00 H new ATOM 0 HA LYS A 30 -14.111 -0.809 3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.782 0.067 4.114 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.426 1.692 4.236 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.421 1.301 6.313 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.748 -0.385 5.962 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.883 -0.056 5.932 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.477 0.751 7.370 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.863 -1.813 6.941 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.127 -2.039 7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.139 -2.098 9.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.100 -0.760 9.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.782 -0.542 9.017 1.00 0.00 H new ATOM 482 N GLN A 31 -15.172 2.258 3.255 1.00 0.00 N ATOM 483 CA GLN A 31 -16.334 3.136 3.558 1.00 0.00 C ATOM 484 C GLN A 31 -17.606 2.405 3.128 1.00 0.00 C ATOM 485 O GLN A 31 -18.642 2.512 3.753 1.00 0.00 O ATOM 486 CB GLN A 31 -16.194 4.478 2.816 1.00 0.00 C ATOM 487 CG GLN A 31 -16.805 4.391 1.412 1.00 0.00 C ATOM 488 CD GLN A 31 -18.323 4.565 1.501 1.00 0.00 C ATOM 489 OE1 GLN A 31 -18.831 5.079 2.477 1.00 0.00 O ATOM 490 NE2 GLN A 31 -19.073 4.154 0.515 1.00 0.00 N ATOM 0 H GLN A 31 -14.518 2.618 2.560 1.00 0.00 H new ATOM 0 HA GLN A 31 -16.378 3.353 4.625 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -16.688 5.266 3.384 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -15.141 4.750 2.743 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -16.378 5.161 0.770 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -16.565 3.429 0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -18.646 3.722 -0.305 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -20.086 4.265 0.564 1.00 0.00 H new ATOM 499 N SER A 32 -17.520 1.643 2.072 1.00 0.00 N ATOM 500 CA SER A 32 -18.711 0.879 1.607 1.00 0.00 C ATOM 501 C SER A 32 -18.898 -0.331 2.523 1.00 0.00 C ATOM 502 O SER A 32 -19.941 -0.953 2.548 1.00 0.00 O ATOM 503 CB SER A 32 -18.489 0.407 0.170 1.00 0.00 C ATOM 504 OG SER A 32 -19.696 -0.153 -0.331 1.00 0.00 O ATOM 0 H SER A 32 -16.677 1.517 1.512 1.00 0.00 H new ATOM 0 HA SER A 32 -19.598 1.512 1.638 1.00 0.00 H new ATOM 0 HB2 SER A 32 -18.175 1.243 -0.455 1.00 0.00 H new ATOM 0 HB3 SER A 32 -17.690 -0.333 0.137 1.00 0.00 H new ATOM 0 HG SER A 32 -20.203 -0.552 0.407 1.00 0.00 H new ATOM 510 N GLU A 33 -17.883 -0.660 3.279 1.00 0.00 N ATOM 511 CA GLU A 33 -17.969 -1.820 4.208 1.00 0.00 C ATOM 512 C GLU A 33 -17.730 -3.120 3.439 1.00 0.00 C ATOM 513 O GLU A 33 -17.722 -4.188 4.018 1.00 0.00 O ATOM 514 CB GLU A 33 -19.351 -1.857 4.866 1.00 0.00 C ATOM 515 CG GLU A 33 -19.779 -0.435 5.235 1.00 0.00 C ATOM 516 CD GLU A 33 -20.741 -0.484 6.423 1.00 0.00 C ATOM 517 OE1 GLU A 33 -20.420 -1.151 7.393 1.00 0.00 O ATOM 518 OE2 GLU A 33 -21.782 0.147 6.343 1.00 0.00 O ATOM 0 H GLU A 33 -16.990 -0.168 3.291 1.00 0.00 H new ATOM 0 HA GLU A 33 -17.207 -1.715 4.980 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -20.077 -2.302 4.186 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -19.324 -2.483 5.758 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -18.905 0.166 5.486 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -20.261 0.044 4.383 1.00 0.00 H new ATOM 525 N PHE A 34 -17.509 -3.022 2.147 1.00 0.00 N ATOM 526 CA PHE A 34 -17.238 -4.220 1.300 1.00 0.00 C ATOM 527 C PHE A 34 -17.808 -5.494 1.948 1.00 0.00 C ATOM 528 O PHE A 34 -17.076 -6.397 2.302 1.00 0.00 O ATOM 529 CB PHE A 34 -15.726 -4.316 1.132 1.00 0.00 C ATOM 530 CG PHE A 34 -15.328 -5.687 0.642 1.00 0.00 C ATOM 531 CD1 PHE A 34 -15.937 -6.226 -0.496 1.00 0.00 C ATOM 532 CD2 PHE A 34 -14.350 -6.417 1.328 1.00 0.00 C ATOM 533 CE1 PHE A 34 -15.568 -7.498 -0.950 1.00 0.00 C ATOM 534 CE2 PHE A 34 -13.981 -7.689 0.874 1.00 0.00 C ATOM 535 CZ PHE A 34 -14.590 -8.229 -0.265 1.00 0.00 C ATOM 0 H PHE A 34 -17.506 -2.139 1.637 1.00 0.00 H new ATOM 0 HA PHE A 34 -17.724 -4.123 0.329 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.385 -3.559 0.426 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.236 -4.108 2.083 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -16.691 -5.661 -1.024 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -13.881 -5.999 2.206 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -16.038 -7.915 -1.828 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -13.227 -8.253 1.402 1.00 0.00 H new ATOM 0 HZ PHE A 34 -14.305 -9.210 -0.615 1.00 0.00 H new ATOM 545 N PRO A 35 -19.110 -5.520 2.094 1.00 0.00 N ATOM 546 CA PRO A 35 -19.817 -6.661 2.701 1.00 0.00 C ATOM 547 C PRO A 35 -19.977 -7.796 1.685 1.00 0.00 C ATOM 548 O PRO A 35 -20.657 -8.772 1.933 1.00 0.00 O ATOM 549 CB PRO A 35 -21.178 -6.075 3.084 1.00 0.00 C ATOM 550 CG PRO A 35 -21.389 -4.833 2.185 1.00 0.00 C ATOM 551 CD PRO A 35 -19.997 -4.414 1.674 1.00 0.00 C ATOM 0 HA PRO A 35 -19.287 -7.090 3.552 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -21.972 -6.805 2.930 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -21.199 -5.799 4.138 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -22.053 -5.066 1.352 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -21.855 -4.023 2.747 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -19.991 -4.288 0.591 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.683 -3.465 2.107 1.00 0.00 H new ATOM 559 N ALA A 36 -19.358 -7.677 0.542 1.00 0.00 N ATOM 560 CA ALA A 36 -19.478 -8.749 -0.485 1.00 0.00 C ATOM 561 C ALA A 36 -18.420 -9.825 -0.227 1.00 0.00 C ATOM 562 O ALA A 36 -17.792 -10.323 -1.141 1.00 0.00 O ATOM 563 CB ALA A 36 -19.266 -8.149 -1.876 1.00 0.00 C ATOM 0 H ALA A 36 -18.775 -6.884 0.276 1.00 0.00 H new ATOM 0 HA ALA A 36 -20.471 -9.195 -0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -19.354 -8.933 -2.628 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -20.020 -7.383 -2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.273 -7.702 -1.932 1.00 0.00 H new ATOM 569 N LYS A 37 -18.219 -10.189 1.010 1.00 0.00 N ATOM 570 CA LYS A 37 -17.205 -11.229 1.326 1.00 0.00 C ATOM 571 C LYS A 37 -17.508 -12.499 0.528 1.00 0.00 C ATOM 572 O LYS A 37 -16.656 -13.036 -0.151 1.00 0.00 O ATOM 573 CB LYS A 37 -17.259 -11.538 2.821 1.00 0.00 C ATOM 574 CG LYS A 37 -16.256 -12.645 3.153 1.00 0.00 C ATOM 575 CD LYS A 37 -15.120 -12.068 4.000 1.00 0.00 C ATOM 576 CE LYS A 37 -14.270 -13.209 4.561 1.00 0.00 C ATOM 577 NZ LYS A 37 -12.922 -13.183 3.926 1.00 0.00 N ATOM 0 H LYS A 37 -18.716 -9.809 1.816 1.00 0.00 H new ATOM 0 HA LYS A 37 -16.211 -10.868 1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -17.030 -10.641 3.396 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -18.265 -11.849 3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -16.753 -13.451 3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -15.857 -13.076 2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.502 -11.404 3.395 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.528 -11.470 4.815 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.176 -13.109 5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.755 -14.166 4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.344 -13.959 4.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.021 -13.298 2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.460 -12.274 4.130 1.00 0.00 H new ATOM 591 N THR A 38 -18.718 -12.984 0.604 1.00 0.00 N ATOM 592 CA THR A 38 -19.074 -14.218 -0.150 1.00 0.00 C ATOM 593 C THR A 38 -19.854 -13.838 -1.411 1.00 0.00 C ATOM 594 O THR A 38 -21.071 -13.922 -1.379 1.00 0.00 O ATOM 595 CB THR A 38 -19.939 -15.123 0.731 1.00 0.00 C ATOM 596 OG1 THR A 38 -19.198 -15.510 1.880 1.00 0.00 O ATOM 597 CG2 THR A 38 -20.348 -16.368 -0.058 1.00 0.00 C ATOM 598 OXT THR A 38 -19.221 -13.470 -2.386 1.00 0.00 O ATOM 0 H THR A 38 -19.474 -12.579 1.156 1.00 0.00 H new ATOM 0 HA THR A 38 -18.163 -14.747 -0.431 1.00 0.00 H new ATOM 0 HB THR A 38 -20.834 -14.582 1.040 1.00 0.00 H new ATOM 0 HG1 THR A 38 -19.751 -16.088 2.446 1.00 0.00 H new ATOM 0 HG21 THR A 38 -20.964 -17.011 0.571 1.00 0.00 H new ATOM 0 HG22 THR A 38 -20.916 -16.070 -0.939 1.00 0.00 H new ATOM 0 HG23 THR A 38 -19.456 -16.911 -0.369 1.00 0.00 H new TER 606 THR A 38