USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -10:sc= -8.17! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.114 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -13.7! C(o=-14!,f=-17!) USER MOD Single : A 23 ASN : amide:sc= -0.872 K(o=-0.87,f=-4.1!) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= 0.13 (180deg=0.034) USER MOD Single : A 28 MET CE :methyl -114:sc= 0 (180deg=-0.14) USER MOD Single : A 38 GLN : amide:sc= -0.0175 K(o=-0.017,f=-0.53) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.530 6.556 -0.648 1.00 0.00 N ATOM 27 CA ILE A 3 -5.909 5.510 -1.623 1.00 0.00 C ATOM 28 C ILE A 3 -5.706 4.134 -0.989 1.00 0.00 C ATOM 29 O ILE A 3 -4.740 3.896 -0.293 1.00 0.00 O ATOM 30 CB ILE A 3 -5.029 5.618 -2.871 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.303 6.941 -3.590 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.340 4.457 -3.821 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.487 6.989 -4.886 1.00 0.00 C ATOM 0 HA ILE A 3 -6.954 5.643 -1.903 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.982 5.579 -2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.366 7.035 -3.812 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.036 7.780 -2.947 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.713 4.535 -4.709 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.140 3.511 -3.318 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.389 4.497 -4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.679 7.930 -5.402 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.425 6.914 -4.651 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.776 6.157 -5.529 1.00 0.00 H new ATOM 45 N THR A 4 -6.602 3.223 -1.231 1.00 0.00 N ATOM 46 CA THR A 4 -6.455 1.858 -0.658 1.00 0.00 C ATOM 47 C THR A 4 -6.664 0.843 -1.778 1.00 0.00 C ATOM 48 O THR A 4 -7.736 0.743 -2.339 1.00 0.00 O ATOM 49 CB THR A 4 -7.500 1.642 0.435 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.752 2.873 1.097 1.00 0.00 O ATOM 51 CG2 THR A 4 -6.984 0.613 1.441 1.00 0.00 C ATOM 0 H THR A 4 -7.434 3.365 -1.804 1.00 0.00 H new ATOM 0 HA THR A 4 -5.463 1.738 -0.223 1.00 0.00 H new ATOM 0 HB THR A 4 -8.424 1.275 -0.012 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.424 2.736 1.797 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.731 0.460 2.220 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.793 -0.331 0.931 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.060 0.975 1.890 1.00 0.00 H new ATOM 59 N TYR A 5 -5.648 0.104 -2.128 1.00 0.00 N ATOM 60 CA TYR A 5 -5.807 -0.878 -3.233 1.00 0.00 C ATOM 61 C TYR A 5 -5.603 -2.298 -2.727 1.00 0.00 C ATOM 62 O TYR A 5 -4.737 -2.568 -1.925 1.00 0.00 O ATOM 63 CB TYR A 5 -4.802 -0.552 -4.340 1.00 0.00 C ATOM 64 CG TYR A 5 -3.486 -1.284 -4.157 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.367 -2.643 -4.486 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.361 -0.577 -3.719 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.136 -3.280 -4.369 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.125 -1.219 -3.615 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.015 -2.572 -3.942 1.00 0.00 C ATOM 70 OH TYR A 5 0.200 -3.208 -3.853 1.00 0.00 O ATOM 0 H TYR A 5 -4.723 0.138 -1.700 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.820 -0.810 -3.631 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.231 -0.817 -5.306 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.618 0.522 -4.356 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.230 -3.194 -4.830 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.449 0.468 -3.461 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.049 -4.329 -4.610 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.256 -0.670 -3.282 1.00 0.00 H new ATOM 0 HH TYR A 5 0.073 -4.173 -3.966 1.00 0.00 H new ATOM 80 N ARG A 6 -6.399 -3.213 -3.201 1.00 0.00 N ATOM 81 CA ARG A 6 -6.251 -4.619 -2.756 1.00 0.00 C ATOM 82 C ARG A 6 -5.260 -5.325 -3.667 1.00 0.00 C ATOM 83 O ARG A 6 -5.427 -5.389 -4.869 1.00 0.00 O ATOM 84 CB ARG A 6 -7.604 -5.331 -2.810 1.00 0.00 C ATOM 85 CG ARG A 6 -8.097 -5.601 -1.388 1.00 0.00 C ATOM 86 CD ARG A 6 -9.047 -4.485 -0.955 1.00 0.00 C ATOM 87 NE ARG A 6 -10.324 -5.080 -0.468 1.00 0.00 N ATOM 88 CZ ARG A 6 -11.377 -4.324 -0.305 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.254 -3.132 0.213 1.00 0.00 N ATOM 90 NH2 ARG A 6 -12.554 -4.764 -0.659 1.00 0.00 N ATOM 0 H ARG A 6 -7.144 -3.046 -3.877 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.886 -4.640 -1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.328 -4.718 -3.347 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.512 -6.269 -3.358 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.607 -6.563 -1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.251 -5.658 -0.703 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.588 -3.888 -0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.242 -3.814 -1.791 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.376 -6.078 -0.262 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.334 -2.789 0.491 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.077 -2.543 0.339 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.650 -5.696 -1.062 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.378 -4.176 -0.533 1.00 0.00 H new ATOM 104 N VAL A 7 -4.224 -5.849 -3.091 1.00 0.00 N ATOM 105 CA VAL A 7 -3.197 -6.551 -3.893 1.00 0.00 C ATOM 106 C VAL A 7 -3.711 -7.945 -4.242 1.00 0.00 C ATOM 107 O VAL A 7 -3.831 -8.794 -3.395 1.00 0.00 O ATOM 108 CB VAL A 7 -1.931 -6.653 -3.048 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.727 -6.939 -3.940 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.709 -5.327 -2.323 1.00 0.00 C ATOM 0 H VAL A 7 -4.043 -5.821 -2.088 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.983 -6.012 -4.816 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.045 -7.463 -2.328 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.171 -7.010 -3.327 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.881 -7.880 -4.468 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.610 -6.132 -4.663 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.806 -5.391 -1.716 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.599 -4.526 -3.054 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.564 -5.116 -1.680 1.00 0.00 H new ATOM 120 N ARG A 8 -4.014 -8.181 -5.482 1.00 0.00 N ATOM 121 CA ARG A 8 -4.528 -9.520 -5.890 1.00 0.00 C ATOM 122 C ARG A 8 -3.405 -10.306 -6.555 1.00 0.00 C ATOM 123 O ARG A 8 -2.415 -9.743 -6.970 1.00 0.00 O ATOM 124 CB ARG A 8 -5.685 -9.348 -6.872 1.00 0.00 C ATOM 125 CG ARG A 8 -7.002 -9.683 -6.170 1.00 0.00 C ATOM 126 CD ARG A 8 -7.832 -8.409 -6.004 1.00 0.00 C ATOM 127 NE ARG A 8 -8.989 -8.444 -6.943 1.00 0.00 N ATOM 128 CZ ARG A 8 -8.808 -8.781 -8.190 1.00 0.00 C ATOM 129 NH1 ARG A 8 -9.200 -9.953 -8.613 1.00 0.00 N ATOM 130 NH2 ARG A 8 -8.234 -7.947 -9.015 1.00 0.00 N ATOM 0 H ARG A 8 -3.929 -7.502 -6.239 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.882 -10.059 -5.011 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.710 -8.324 -7.246 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.544 -9.999 -7.735 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.558 -10.419 -6.750 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.803 -10.130 -5.196 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.186 -8.324 -4.977 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.216 -7.532 -6.202 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.923 -8.204 -6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.648 -10.604 -7.968 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.059 -10.217 -9.588 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.927 -7.032 -8.684 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.092 -8.210 -9.990 1.00 0.00 H new ATOM 144 N LYS A 9 -3.535 -11.604 -6.657 1.00 0.00 N ATOM 145 CA LYS A 9 -2.452 -12.398 -7.302 1.00 0.00 C ATOM 146 C LYS A 9 -2.176 -11.806 -8.679 1.00 0.00 C ATOM 147 O LYS A 9 -3.081 -11.441 -9.404 1.00 0.00 O ATOM 148 CB LYS A 9 -2.882 -13.853 -7.460 1.00 0.00 C ATOM 149 CG LYS A 9 -3.021 -14.503 -6.083 1.00 0.00 C ATOM 150 CD LYS A 9 -3.154 -16.018 -6.245 1.00 0.00 C ATOM 151 CE LYS A 9 -3.072 -16.688 -4.873 1.00 0.00 C ATOM 152 NZ LYS A 9 -4.407 -16.638 -4.214 1.00 0.00 N ATOM 0 H LYS A 9 -4.336 -12.142 -6.325 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.557 -12.363 -6.681 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.830 -13.906 -7.995 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.149 -14.396 -8.057 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.152 -14.267 -5.468 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.894 -14.104 -5.567 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.103 -16.261 -6.724 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.363 -16.396 -6.894 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.747 -17.723 -4.981 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.330 -16.183 -4.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.351 -17.094 -3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.700 -15.647 -4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.104 -17.138 -4.802 1.00 0.00 H new ATOM 166 N GLY A 10 -0.932 -11.677 -9.031 1.00 0.00 N ATOM 167 CA GLY A 10 -0.592 -11.071 -10.348 1.00 0.00 C ATOM 168 C GLY A 10 -0.387 -9.562 -10.161 1.00 0.00 C ATOM 169 O GLY A 10 0.419 -8.947 -10.832 1.00 0.00 O ATOM 0 H GLY A 10 -0.133 -11.964 -8.465 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.312 -11.527 -10.751 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.390 -11.257 -11.066 1.00 0.00 H new ATOM 173 N ASP A 11 -1.108 -8.960 -9.246 1.00 0.00 N ATOM 174 CA ASP A 11 -0.955 -7.499 -9.005 1.00 0.00 C ATOM 175 C ASP A 11 0.395 -7.240 -8.347 1.00 0.00 C ATOM 176 O ASP A 11 0.733 -7.834 -7.345 1.00 0.00 O ATOM 177 CB ASP A 11 -2.067 -7.004 -8.074 1.00 0.00 C ATOM 178 CG ASP A 11 -3.423 -7.079 -8.781 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.490 -7.675 -9.843 1.00 0.00 O ATOM 180 OD2 ASP A 11 -4.376 -6.533 -8.247 1.00 0.00 O ATOM 0 H ASP A 11 -1.798 -9.424 -8.655 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.017 -6.970 -9.956 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.088 -7.609 -7.167 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.865 -5.978 -7.768 1.00 0.00 H new ATOM 185 N SER A 12 1.167 -6.350 -8.901 1.00 0.00 N ATOM 186 CA SER A 12 2.495 -6.045 -8.305 1.00 0.00 C ATOM 187 C SER A 12 2.433 -4.672 -7.646 1.00 0.00 C ATOM 188 O SER A 12 1.734 -3.801 -8.096 1.00 0.00 O ATOM 189 CB SER A 12 3.559 -6.040 -9.401 1.00 0.00 C ATOM 190 OG SER A 12 4.423 -7.155 -9.223 1.00 0.00 O ATOM 0 H SER A 12 0.936 -5.820 -9.741 1.00 0.00 H new ATOM 0 HA SER A 12 2.751 -6.801 -7.563 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.087 -6.085 -10.382 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.131 -5.113 -9.364 1.00 0.00 H new ATOM 0 HG SER A 12 5.106 -7.155 -9.926 1.00 0.00 H new ATOM 196 N LEU A 13 3.165 -4.475 -6.591 1.00 0.00 N ATOM 197 CA LEU A 13 3.159 -3.151 -5.898 1.00 0.00 C ATOM 198 C LEU A 13 3.391 -2.049 -6.935 1.00 0.00 C ATOM 199 O LEU A 13 2.576 -1.156 -7.097 1.00 0.00 O ATOM 200 CB LEU A 13 4.273 -3.154 -4.846 1.00 0.00 C ATOM 201 CG LEU A 13 3.800 -3.880 -3.569 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.754 -3.041 -2.856 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.166 -5.234 -3.908 1.00 0.00 C ATOM 0 H LEU A 13 3.774 -5.177 -6.171 1.00 0.00 H new ATOM 0 HA LEU A 13 2.204 -2.969 -5.406 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.159 -3.647 -5.246 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.559 -2.130 -4.606 1.00 0.00 H new ATOM 0 HG LEU A 13 4.673 -4.033 -2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.424 -3.559 -1.955 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.184 -2.077 -2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.902 -2.884 -3.517 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.842 -5.724 -2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.306 -5.080 -4.560 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.899 -5.862 -4.415 1.00 0.00 H new ATOM 215 N SER A 14 4.472 -2.118 -7.656 1.00 0.00 N ATOM 216 CA SER A 14 4.740 -1.084 -8.692 1.00 0.00 C ATOM 217 C SER A 14 3.620 -1.097 -9.748 1.00 0.00 C ATOM 218 O SER A 14 3.134 -0.060 -10.172 1.00 0.00 O ATOM 219 CB SER A 14 6.077 -1.380 -9.370 1.00 0.00 C ATOM 220 OG SER A 14 6.342 -2.775 -9.289 1.00 0.00 O ATOM 0 H SER A 14 5.182 -2.845 -7.573 1.00 0.00 H new ATOM 0 HA SER A 14 4.776 -0.103 -8.218 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.048 -1.063 -10.412 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.876 -0.817 -8.887 1.00 0.00 H new ATOM 0 HG SER A 14 7.198 -2.971 -9.724 1.00 0.00 H new ATOM 226 N SER A 15 3.213 -2.265 -10.181 1.00 0.00 N ATOM 227 CA SER A 15 2.133 -2.361 -11.213 1.00 0.00 C ATOM 228 C SER A 15 0.880 -1.646 -10.723 1.00 0.00 C ATOM 229 O SER A 15 0.285 -0.854 -11.426 1.00 0.00 O ATOM 230 CB SER A 15 1.809 -3.829 -11.478 1.00 0.00 C ATOM 231 OG SER A 15 0.597 -3.917 -12.216 1.00 0.00 O ATOM 0 H SER A 15 3.584 -3.160 -9.863 1.00 0.00 H new ATOM 0 HA SER A 15 2.477 -1.890 -12.134 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.621 -4.298 -12.033 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.714 -4.368 -10.535 1.00 0.00 H new ATOM 0 HG SER A 15 0.387 -4.858 -12.389 1.00 0.00 H new ATOM 237 N ILE A 16 0.490 -1.915 -9.520 1.00 0.00 N ATOM 238 CA ILE A 16 -0.713 -1.250 -8.956 1.00 0.00 C ATOM 239 C ILE A 16 -0.479 0.255 -8.996 1.00 0.00 C ATOM 240 O ILE A 16 -1.339 1.004 -9.404 1.00 0.00 O ATOM 241 CB ILE A 16 -0.939 -1.714 -7.516 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.578 -3.107 -7.519 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.880 -0.736 -6.821 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.643 -4.111 -6.842 1.00 0.00 C ATOM 0 H ILE A 16 0.954 -2.573 -8.893 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.598 -1.507 -9.537 1.00 0.00 H new ATOM 0 HB ILE A 16 0.015 -1.753 -6.991 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.535 -3.079 -6.997 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.782 -3.421 -8.543 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.047 -1.059 -5.793 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.435 0.259 -6.821 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.832 -0.708 -7.351 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.104 -5.099 -6.848 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.303 -4.149 -7.382 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.461 -3.802 -5.813 1.00 0.00 H new ATOM 256 N ALA A 17 0.687 0.702 -8.603 1.00 0.00 N ATOM 257 CA ALA A 17 0.971 2.167 -8.656 1.00 0.00 C ATOM 258 C ALA A 17 0.637 2.688 -10.051 1.00 0.00 C ATOM 259 O ALA A 17 -0.011 3.699 -10.205 1.00 0.00 O ATOM 260 CB ALA A 17 2.448 2.422 -8.417 1.00 0.00 C ATOM 0 H ALA A 17 1.448 0.121 -8.251 1.00 0.00 H new ATOM 0 HA ALA A 17 0.374 2.666 -7.893 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.644 3.494 -8.458 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.729 2.039 -7.436 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.033 1.917 -9.185 1.00 0.00 H new ATOM 266 N LYS A 18 1.096 2.001 -11.069 1.00 0.00 N ATOM 267 CA LYS A 18 0.820 2.451 -12.468 1.00 0.00 C ATOM 268 C LYS A 18 -0.678 2.713 -12.645 1.00 0.00 C ATOM 269 O LYS A 18 -1.074 3.638 -13.325 1.00 0.00 O ATOM 270 CB LYS A 18 1.267 1.367 -13.451 1.00 0.00 C ATOM 271 CG LYS A 18 2.724 1.608 -13.847 1.00 0.00 C ATOM 272 CD LYS A 18 2.779 2.184 -15.263 1.00 0.00 C ATOM 273 CE LYS A 18 3.112 1.068 -16.255 1.00 0.00 C ATOM 274 NZ LYS A 18 1.931 0.808 -17.126 1.00 0.00 N ATOM 0 H LYS A 18 1.650 1.148 -10.991 1.00 0.00 H new ATOM 0 HA LYS A 18 1.371 3.371 -12.663 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.161 0.382 -12.996 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.631 1.379 -14.336 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.194 2.296 -13.144 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.284 0.674 -13.801 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.822 2.639 -15.519 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.531 2.971 -15.318 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.970 1.352 -16.864 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.388 0.160 -15.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.157 0.049 -17.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.123 0.519 -16.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.687 1.674 -17.648 1.00 0.00 H new ATOM 288 N ARG A 19 -1.513 1.915 -12.029 1.00 0.00 N ATOM 289 CA ARG A 19 -2.985 2.124 -12.152 1.00 0.00 C ATOM 290 C ARG A 19 -3.346 3.545 -11.703 1.00 0.00 C ATOM 291 O ARG A 19 -4.276 4.145 -12.203 1.00 0.00 O ATOM 292 CB ARG A 19 -3.712 1.114 -11.261 1.00 0.00 C ATOM 293 CG ARG A 19 -4.980 0.628 -11.965 1.00 0.00 C ATOM 294 CD ARG A 19 -6.058 0.326 -10.921 1.00 0.00 C ATOM 295 NE ARG A 19 -7.331 -0.023 -11.610 1.00 0.00 N ATOM 296 CZ ARG A 19 -8.375 -0.376 -10.910 1.00 0.00 C ATOM 297 NH1 ARG A 19 -8.833 -1.596 -10.995 1.00 0.00 N ATOM 298 NH2 ARG A 19 -8.960 0.489 -10.129 1.00 0.00 N ATOM 0 H ARG A 19 -1.236 1.126 -11.445 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.285 1.986 -13.191 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.058 0.269 -11.043 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.967 1.574 -10.306 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.336 1.387 -12.662 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.764 -0.266 -12.550 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.740 -0.498 -10.282 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.207 1.191 -10.275 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.387 0.014 -12.628 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.375 -2.271 -11.607 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.649 -1.874 -10.449 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.602 1.442 -10.065 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.776 0.213 -9.582 1.00 0.00 H new ATOM 312 N HIS A 20 -2.611 4.090 -10.770 1.00 0.00 N ATOM 313 CA HIS A 20 -2.904 5.473 -10.299 1.00 0.00 C ATOM 314 C HIS A 20 -1.730 6.400 -10.635 1.00 0.00 C ATOM 315 O HIS A 20 -1.656 7.504 -10.131 1.00 0.00 O ATOM 316 CB HIS A 20 -3.097 5.480 -8.777 1.00 0.00 C ATOM 317 CG HIS A 20 -3.209 4.075 -8.247 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.432 3.469 -8.013 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.262 3.153 -7.877 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.182 2.241 -7.521 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.881 2.002 -7.423 1.00 0.00 N ATOM 0 H HIS A 20 -1.820 3.636 -10.314 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.811 5.819 -10.794 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.257 5.987 -8.302 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.995 6.043 -8.522 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.351 3.877 -8.182 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.194 3.303 -7.932 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.949 1.535 -7.240 1.00 0.00 H new ATOM 329 N GLY A 21 -0.803 5.967 -11.460 1.00 0.00 N ATOM 330 CA GLY A 21 0.366 6.839 -11.780 1.00 0.00 C ATOM 331 C GLY A 21 0.968 7.316 -10.461 1.00 0.00 C ATOM 332 O GLY A 21 1.125 8.497 -10.223 1.00 0.00 O ATOM 0 H GLY A 21 -0.808 5.056 -11.919 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.106 6.288 -12.360 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.054 7.689 -12.387 1.00 0.00 H new ATOM 336 N VAL A 22 1.261 6.397 -9.581 1.00 0.00 N ATOM 337 CA VAL A 22 1.804 6.779 -8.248 1.00 0.00 C ATOM 338 C VAL A 22 3.206 6.203 -8.038 1.00 0.00 C ATOM 339 O VAL A 22 3.703 5.434 -8.835 1.00 0.00 O ATOM 340 CB VAL A 22 0.874 6.256 -7.162 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.162 7.322 -6.820 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.160 4.999 -7.638 1.00 0.00 C ATOM 0 H VAL A 22 1.147 5.394 -9.730 1.00 0.00 H new ATOM 0 HA VAL A 22 1.870 7.866 -8.198 1.00 0.00 H new ATOM 0 HB VAL A 22 1.466 6.017 -6.279 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.827 6.947 -6.042 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.343 8.219 -6.463 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.744 7.563 -7.710 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.501 4.636 -6.851 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.426 5.228 -8.528 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.896 4.231 -7.876 1.00 0.00 H new ATOM 352 N ASN A 23 3.847 6.585 -6.960 1.00 0.00 N ATOM 353 CA ASN A 23 5.223 6.081 -6.682 1.00 0.00 C ATOM 354 C ASN A 23 5.182 5.055 -5.547 1.00 0.00 C ATOM 355 O ASN A 23 5.202 5.386 -4.369 1.00 0.00 O ATOM 356 CB ASN A 23 6.115 7.257 -6.279 1.00 0.00 C ATOM 357 CG ASN A 23 6.918 7.734 -7.492 1.00 0.00 C ATOM 358 OD1 ASN A 23 8.110 7.940 -7.400 1.00 0.00 O ATOM 359 ND2 ASN A 23 6.310 7.923 -8.632 1.00 0.00 N ATOM 0 H ASN A 23 3.473 7.226 -6.260 1.00 0.00 H new ATOM 0 HA ASN A 23 5.623 5.604 -7.577 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.505 8.073 -5.891 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.791 6.956 -5.479 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.837 8.244 -9.444 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.308 7.750 -8.710 1.00 0.00 H new ATOM 366 N ILE A 24 5.138 3.801 -5.882 1.00 0.00 N ATOM 367 CA ILE A 24 5.106 2.765 -4.821 1.00 0.00 C ATOM 368 C ILE A 24 6.281 2.982 -3.867 1.00 0.00 C ATOM 369 O ILE A 24 6.231 2.597 -2.720 1.00 0.00 O ATOM 370 CB ILE A 24 5.165 1.383 -5.453 1.00 0.00 C ATOM 371 CG1 ILE A 24 4.003 1.253 -6.413 1.00 0.00 C ATOM 372 CG2 ILE A 24 5.014 0.310 -4.389 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.678 1.364 -5.639 1.00 0.00 C ATOM 0 H ILE A 24 5.123 3.450 -6.839 1.00 0.00 H new ATOM 0 HA ILE A 24 4.178 2.841 -4.254 1.00 0.00 H new ATOM 0 HB ILE A 24 6.121 1.260 -5.961 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.058 2.032 -7.173 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.053 0.296 -6.933 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.058 -0.674 -4.856 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.820 0.403 -3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.055 0.430 -3.885 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.842 1.270 -6.333 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.623 0.569 -4.895 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.628 2.332 -5.140 1.00 0.00 H new ATOM 385 N LYS A 25 7.324 3.644 -4.310 1.00 0.00 N ATOM 386 CA LYS A 25 8.447 3.922 -3.381 1.00 0.00 C ATOM 387 C LYS A 25 7.901 4.817 -2.270 1.00 0.00 C ATOM 388 O LYS A 25 8.224 4.652 -1.114 1.00 0.00 O ATOM 389 CB LYS A 25 9.595 4.625 -4.105 1.00 0.00 C ATOM 390 CG LYS A 25 9.063 5.802 -4.930 1.00 0.00 C ATOM 391 CD LYS A 25 10.236 6.669 -5.391 1.00 0.00 C ATOM 392 CE LYS A 25 10.748 7.502 -4.215 1.00 0.00 C ATOM 393 NZ LYS A 25 10.343 8.924 -4.396 1.00 0.00 N ATOM 0 H LYS A 25 7.439 3.996 -5.260 1.00 0.00 H new ATOM 0 HA LYS A 25 8.841 2.990 -2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.327 4.982 -3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.110 3.919 -4.756 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.507 5.434 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.370 6.395 -4.333 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.036 6.040 -5.780 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.921 7.323 -6.204 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.345 7.115 -3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.833 7.428 -4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.916 9.530 -3.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.492 9.204 -5.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.337 9.032 -4.153 1.00 0.00 H new ATOM 407 N ASP A 26 7.022 5.734 -2.608 1.00 0.00 N ATOM 408 CA ASP A 26 6.408 6.585 -1.556 1.00 0.00 C ATOM 409 C ASP A 26 5.600 5.653 -0.682 1.00 0.00 C ATOM 410 O ASP A 26 5.605 5.748 0.531 1.00 0.00 O ATOM 411 CB ASP A 26 5.476 7.637 -2.157 1.00 0.00 C ATOM 412 CG ASP A 26 6.221 8.482 -3.191 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.439 8.412 -3.228 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.559 9.195 -3.926 1.00 0.00 O ATOM 0 H ASP A 26 6.710 5.923 -3.561 1.00 0.00 H new ATOM 0 HA ASP A 26 7.182 7.116 -1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.621 7.149 -2.625 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.085 8.279 -1.368 1.00 0.00 H new ATOM 419 N VAL A 27 4.931 4.719 -1.295 1.00 0.00 N ATOM 420 CA VAL A 27 4.157 3.731 -0.488 1.00 0.00 C ATOM 421 C VAL A 27 5.126 3.047 0.478 1.00 0.00 C ATOM 422 O VAL A 27 4.835 2.865 1.645 1.00 0.00 O ATOM 423 CB VAL A 27 3.523 2.687 -1.398 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.625 1.776 -0.565 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.695 3.404 -2.456 1.00 0.00 C ATOM 0 H VAL A 27 4.885 4.595 -2.306 1.00 0.00 H new ATOM 0 HA VAL A 27 3.363 4.239 0.059 1.00 0.00 H new ATOM 0 HB VAL A 27 4.293 2.085 -1.880 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.168 1.026 -1.211 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.221 1.280 0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.844 2.370 -0.090 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.234 2.670 -3.116 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.918 3.995 -1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.340 4.062 -3.039 1.00 0.00 H new ATOM 435 N MET A 28 6.299 2.705 0.006 1.00 0.00 N ATOM 436 CA MET A 28 7.307 2.076 0.901 1.00 0.00 C ATOM 437 C MET A 28 7.895 3.166 1.803 1.00 0.00 C ATOM 438 O MET A 28 8.544 2.892 2.789 1.00 0.00 O ATOM 439 CB MET A 28 8.418 1.447 0.061 1.00 0.00 C ATOM 440 CG MET A 28 7.815 0.417 -0.898 1.00 0.00 C ATOM 441 SD MET A 28 7.606 -1.159 -0.034 1.00 0.00 S ATOM 442 CE MET A 28 9.312 -1.739 -0.209 1.00 0.00 C ATOM 0 H MET A 28 6.598 2.836 -0.960 1.00 0.00 H new ATOM 0 HA MET A 28 6.841 1.298 1.506 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.944 2.219 -0.501 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.152 0.969 0.710 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.854 0.770 -1.271 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.464 0.286 -1.764 1.00 0.00 H new ATOM 0 HE1 MET A 28 9.333 -2.621 -0.850 1.00 0.00 H new ATOM 0 HE2 MET A 28 9.920 -0.952 -0.655 1.00 0.00 H new ATOM 0 HE3 MET A 28 9.712 -1.994 0.772 1.00 0.00 H new ATOM 452 N ARG A 29 7.666 4.409 1.465 1.00 0.00 N ATOM 453 CA ARG A 29 8.192 5.522 2.298 1.00 0.00 C ATOM 454 C ARG A 29 7.355 5.619 3.575 1.00 0.00 C ATOM 455 O ARG A 29 7.877 5.802 4.656 1.00 0.00 O ATOM 456 CB ARG A 29 8.094 6.837 1.519 1.00 0.00 C ATOM 457 CG ARG A 29 8.813 7.948 2.285 1.00 0.00 C ATOM 458 CD ARG A 29 8.599 9.279 1.562 1.00 0.00 C ATOM 459 NE ARG A 29 8.227 10.330 2.552 1.00 0.00 N ATOM 460 CZ ARG A 29 8.103 11.573 2.168 1.00 0.00 C ATOM 461 NH1 ARG A 29 7.421 11.861 1.093 1.00 0.00 N ATOM 462 NH2 ARG A 29 8.661 12.527 2.861 1.00 0.00 N ATOM 0 H ARG A 29 7.135 4.698 0.644 1.00 0.00 H new ATOM 0 HA ARG A 29 9.235 5.335 2.551 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.538 6.719 0.530 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.048 7.104 1.369 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.431 8.009 3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.878 7.726 2.356 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.507 9.568 1.033 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.814 9.176 0.813 1.00 0.00 H new ATOM 0 HE ARG A 29 8.069 10.079 3.528 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.984 11.115 0.551 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.325 12.832 0.795 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.193 12.302 3.702 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.565 13.498 2.562 1.00 0.00 H new ATOM 476 N TRP A 30 6.058 5.484 3.463 1.00 0.00 N ATOM 477 CA TRP A 30 5.206 5.559 4.687 1.00 0.00 C ATOM 478 C TRP A 30 5.200 4.195 5.375 1.00 0.00 C ATOM 479 O TRP A 30 5.255 4.106 6.585 1.00 0.00 O ATOM 480 CB TRP A 30 3.776 5.952 4.310 1.00 0.00 C ATOM 481 CG TRP A 30 3.819 7.131 3.398 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.261 8.364 3.735 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.418 7.206 2.007 1.00 0.00 C ATOM 484 NE1 TRP A 30 4.164 9.189 2.630 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.649 8.520 1.539 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.885 6.265 1.116 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.359 8.885 0.225 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.593 6.627 -0.204 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.830 7.935 -0.651 1.00 0.00 C ATOM 0 H TRP A 30 5.557 5.327 2.588 1.00 0.00 H new ATOM 0 HA TRP A 30 5.610 6.313 5.363 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.273 5.117 3.822 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.203 6.190 5.206 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.629 8.656 4.707 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.439 10.171 2.622 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.699 5.255 1.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.542 9.894 -0.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.182 5.894 -0.883 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.604 8.207 -1.671 1.00 0.00 H new ATOM 575 N LEU A 37 0.823 -6.902 2.083 1.00 0.00 N ATOM 576 CA LEU A 37 0.698 -7.032 0.596 1.00 0.00 C ATOM 577 C LEU A 37 0.433 -8.502 0.249 1.00 0.00 C ATOM 578 O LEU A 37 1.260 -9.175 -0.334 1.00 0.00 O ATOM 579 CB LEU A 37 1.984 -6.575 -0.100 1.00 0.00 C ATOM 580 CG LEU A 37 2.147 -5.054 0.007 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.232 -4.490 1.089 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.595 -4.718 0.358 1.00 0.00 C ATOM 0 HA LEU A 37 -0.124 -6.403 0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.844 -7.071 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.960 -6.870 -1.149 1.00 0.00 H new ATOM 0 HG LEU A 37 1.880 -4.610 -0.952 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.363 -3.410 1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.195 -4.717 0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.484 -4.940 2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.710 -3.637 0.434 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.854 -5.178 1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.256 -5.099 -0.420 1.00 0.00 H new ATOM 594 N GLN A 38 -0.721 -8.994 0.600 1.00 0.00 N ATOM 595 CA GLN A 38 -1.081 -10.399 0.306 1.00 0.00 C ATOM 596 C GLN A 38 -2.160 -10.376 -0.762 1.00 0.00 C ATOM 597 O GLN A 38 -2.758 -9.341 -1.000 1.00 0.00 O ATOM 598 CB GLN A 38 -1.621 -11.070 1.574 1.00 0.00 C ATOM 599 CG GLN A 38 -0.974 -10.433 2.807 1.00 0.00 C ATOM 600 CD GLN A 38 -0.718 -11.509 3.862 1.00 0.00 C ATOM 601 OE1 GLN A 38 -1.452 -12.473 3.955 1.00 0.00 O ATOM 602 NE2 GLN A 38 0.299 -11.384 4.670 1.00 0.00 N ATOM 0 H GLN A 38 -1.443 -8.465 1.089 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.210 -10.958 -0.036 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.704 -10.961 1.622 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.409 -12.139 1.551 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.037 -9.950 2.530 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.625 -9.658 3.213 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.916 -10.575 4.592 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.477 -12.095 5.379 1.00 0.00 H new ATOM 611 N PRO A 39 -2.385 -11.500 -1.377 1.00 0.00 N ATOM 612 CA PRO A 39 -3.394 -11.603 -2.429 1.00 0.00 C ATOM 613 C PRO A 39 -4.787 -11.463 -1.821 1.00 0.00 C ATOM 614 O PRO A 39 -5.436 -12.429 -1.471 1.00 0.00 O ATOM 615 CB PRO A 39 -3.149 -12.985 -3.041 1.00 0.00 C ATOM 616 CG PRO A 39 -2.384 -13.799 -1.973 1.00 0.00 C ATOM 617 CD PRO A 39 -1.689 -12.764 -1.066 1.00 0.00 C ATOM 0 HA PRO A 39 -3.328 -10.822 -3.187 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.091 -13.469 -3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.569 -12.906 -3.960 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.066 -14.426 -1.398 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.655 -14.463 -2.437 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.787 -13.026 -0.012 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.622 -12.697 -1.280 1.00 0.00 H new ATOM 625 N GLY A 40 -5.231 -10.246 -1.690 1.00 0.00 N ATOM 626 CA GLY A 40 -6.566 -9.980 -1.100 1.00 0.00 C ATOM 627 C GLY A 40 -6.440 -8.959 0.042 1.00 0.00 C ATOM 628 O GLY A 40 -7.350 -8.798 0.829 1.00 0.00 O ATOM 0 H GLY A 40 -4.715 -9.412 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.242 -9.600 -1.866 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.998 -10.907 -0.724 1.00 0.00 H new ATOM 632 N ASP A 41 -5.328 -8.260 0.154 1.00 0.00 N ATOM 633 CA ASP A 41 -5.204 -7.269 1.266 1.00 0.00 C ATOM 634 C ASP A 41 -5.146 -5.853 0.691 1.00 0.00 C ATOM 635 O ASP A 41 -4.694 -5.650 -0.414 1.00 0.00 O ATOM 636 CB ASP A 41 -3.933 -7.548 2.056 1.00 0.00 C ATOM 637 CG ASP A 41 -4.288 -8.221 3.381 1.00 0.00 C ATOM 638 OD1 ASP A 41 -4.669 -9.380 3.350 1.00 0.00 O ATOM 639 OD2 ASP A 41 -4.169 -7.570 4.405 1.00 0.00 O ATOM 0 H ASP A 41 -4.520 -8.334 -0.465 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.069 -7.356 1.924 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.267 -8.189 1.478 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.397 -6.617 2.242 1.00 0.00 H new ATOM 644 N LYS A 42 -5.605 -4.874 1.429 1.00 0.00 N ATOM 645 CA LYS A 42 -5.585 -3.475 0.910 1.00 0.00 C ATOM 646 C LYS A 42 -4.208 -2.842 1.141 1.00 0.00 C ATOM 647 O LYS A 42 -3.406 -3.332 1.912 1.00 0.00 O ATOM 648 CB LYS A 42 -6.661 -2.653 1.624 1.00 0.00 C ATOM 649 CG LYS A 42 -6.164 -2.237 3.010 1.00 0.00 C ATOM 650 CD LYS A 42 -7.226 -2.582 4.056 1.00 0.00 C ATOM 651 CE LYS A 42 -6.638 -2.407 5.457 1.00 0.00 C ATOM 652 NZ LYS A 42 -6.936 -3.617 6.274 1.00 0.00 N ATOM 0 H LYS A 42 -5.992 -4.984 2.366 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.787 -3.489 -0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.906 -1.769 1.035 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.576 -3.238 1.717 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.230 -2.748 3.242 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -5.955 -1.167 3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.096 -1.938 3.932 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.567 -3.608 3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.561 -2.253 5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.059 -1.521 5.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.537 -3.499 7.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.966 -3.744 6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.514 -4.453 5.823 1.00 0.00 H new ATOM 666 N LEU A 43 -3.920 -1.776 0.443 1.00 0.00 N ATOM 667 CA LEU A 43 -2.591 -1.122 0.576 1.00 0.00 C ATOM 668 C LEU A 43 -2.724 0.398 0.475 1.00 0.00 C ATOM 669 O LEU A 43 -3.440 0.915 -0.358 1.00 0.00 O ATOM 670 CB LEU A 43 -1.702 -1.607 -0.556 1.00 0.00 C ATOM 671 CG LEU A 43 -0.495 -2.341 0.016 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.556 -2.474 -1.072 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.100 -1.566 1.197 1.00 0.00 C ATOM 0 H LEU A 43 -4.555 -1.329 -0.218 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.165 -1.375 1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.264 -2.270 -1.214 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.373 -0.762 -1.160 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.810 -3.324 0.367 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.426 -2.998 -0.676 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.144 -3.037 -1.909 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.854 -1.483 -1.413 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.960 -2.107 1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.415 -0.578 0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.652 -1.461 1.979 1.00 0.00 H new ATOM 685 N THR A 44 -2.033 1.116 1.318 1.00 0.00 N ATOM 686 CA THR A 44 -2.108 2.597 1.280 1.00 0.00 C ATOM 687 C THR A 44 -1.392 3.130 0.039 1.00 0.00 C ATOM 688 O THR A 44 -0.251 2.807 -0.222 1.00 0.00 O ATOM 689 CB THR A 44 -1.420 3.178 2.519 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.393 3.441 3.521 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.697 4.484 2.150 1.00 0.00 C ATOM 0 H THR A 44 -1.416 0.734 2.035 1.00 0.00 H new ATOM 0 HA THR A 44 -3.158 2.890 1.255 1.00 0.00 H new ATOM 0 HB THR A 44 -0.692 2.460 2.896 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.953 3.811 4.315 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.210 4.893 3.035 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.052 4.281 1.384 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.420 5.205 1.769 1.00 0.00 H new ATOM 699 N LEU A 45 -2.044 3.975 -0.708 1.00 0.00 N ATOM 700 CA LEU A 45 -1.391 4.569 -1.903 1.00 0.00 C ATOM 701 C LEU A 45 -1.408 6.087 -1.739 1.00 0.00 C ATOM 702 O LEU A 45 -1.893 6.803 -2.594 1.00 0.00 O ATOM 703 CB LEU A 45 -2.142 4.195 -3.186 1.00 0.00 C ATOM 704 CG LEU A 45 -1.622 2.879 -3.755 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.691 2.299 -4.672 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.356 3.130 -4.576 1.00 0.00 C ATOM 0 H LEU A 45 -3.003 4.280 -0.541 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.372 4.190 -1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.208 4.110 -2.977 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.025 4.987 -3.925 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.393 2.192 -2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.339 1.356 -5.090 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.604 2.125 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.896 3.000 -5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.009 2.186 -4.979 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.583 3.811 -5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.409 3.573 -3.938 1.00 0.00 H new ATOM 718 N PHE A 46 -0.866 6.587 -0.651 1.00 0.00 N ATOM 719 CA PHE A 46 -0.829 8.067 -0.450 1.00 0.00 C ATOM 720 C PHE A 46 -0.149 8.691 -1.666 1.00 0.00 C ATOM 721 O PHE A 46 -0.319 9.855 -1.966 1.00 0.00 O ATOM 722 CB PHE A 46 -0.010 8.405 0.802 1.00 0.00 C ATOM 723 CG PHE A 46 -0.854 8.249 2.043 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.152 8.770 2.084 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.328 7.587 3.159 1.00 0.00 C ATOM 726 CE1 PHE A 46 -2.926 8.627 3.241 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.103 7.444 4.317 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.401 7.965 4.357 1.00 0.00 C ATOM 0 H PHE A 46 -0.451 6.035 0.100 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.842 8.451 -0.328 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.860 7.751 0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.363 9.427 0.735 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.556 9.282 1.223 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.675 7.187 3.127 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.929 9.027 3.273 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.699 6.932 5.178 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.999 7.856 5.250 1.00 0.00 H new ATOM 738 N VAL A 47 0.625 7.891 -2.350 1.00 0.00 N ATOM 739 CA VAL A 47 1.361 8.328 -3.558 1.00 0.00 C ATOM 740 C VAL A 47 0.518 9.298 -4.391 1.00 0.00 C ATOM 741 O VAL A 47 -0.680 9.140 -4.535 1.00 0.00 O ATOM 742 CB VAL A 47 1.689 7.076 -4.379 1.00 0.00 C ATOM 743 CG1 VAL A 47 2.948 6.421 -3.840 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.555 6.049 -4.280 1.00 0.00 C ATOM 0 H VAL A 47 0.778 6.913 -2.104 1.00 0.00 H new ATOM 0 HA VAL A 47 2.273 8.851 -3.270 1.00 0.00 H new ATOM 0 HB VAL A 47 1.824 7.385 -5.416 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.176 5.532 -4.428 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.780 7.122 -3.906 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.794 6.138 -2.799 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.809 5.169 -4.870 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.416 5.760 -3.238 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.367 6.488 -4.661 1.00 0.00 H new