USER MOD reduce.3.24.130724 H: found=0, std=0, add=582, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 574 hydrogens (19 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 NoAdj-H: B 4 M3L H2 : B 4 M3L N : B 3 THR C :(H bumps) USER MOD Set 1.1: A 11 CYS SG : rot 144:sc= -40.7! USER MOD Set 1.2: A 13 CYS SG : rot -80:sc= -42.2! USER MOD Set 1.3: A 15 THR OG1 : rot -47:sc= -4.28! USER MOD Set 1.4: A 23 TYR OH : rot 180:sc= -0.306 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -31.1! C(o=-1.7e+02!,f=-2.3e+02!) USER MOD Set 1.6: A 37 CYS SG : rot 115:sc= -56.1! USER MOD Set 2.1: A 29 CYS SG : rot -157:sc= -60.3! USER MOD Set 2.2: A 31 ASN : amide:sc= -2.51! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 2.3: A 33 TYR OH : rot 59:sc= -4.38! USER MOD Set 2.4: A 53 CYS SG : rot 0:sc= -45.8! USER MOD Set 2.5: A 56 CYS SG : rot 157:sc= -46.2! USER MOD Set 3.1: A 5 SER OG : rot 180:sc= 0.327 USER MOD Set 3.2: A 7 THR OG1 : rot -59:sc= 0.31 USER MOD Single : A 1 GLY N :NH3+ -109:sc= 0.0998 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0882) USER MOD Single : A 30 GLN : amide:sc=0.000156 X(o=0.00016,f=0) USER MOD Single : A 42 GLN : amide:sc= -1.02 K(o=-1,f=-0.25) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -1.86! USER MOD Single : A 55 GLN : amide:sc= -2.73! C(o=-2.7!,f=-3.4!) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 THR OG1 : rot 110:sc= -1.62 USER MOD Single : B 5 GLN : amide:sc= -2.63! C(o=-2.6!,f=-4.7!) USER MOD Single : B 6 THR OG1 : rot -134:sc= -0.0802 USER MOD Single : B 9 LYS NZ :NH3+ 149:sc= -0.285 (180deg=-1.35!) USER MOD Single : B 10 SER OG : rot 180:sc= 0 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.123) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.517 17.124 -4.480 1.00 0.00 N ATOM 2 CA GLY A 1 -2.404 16.071 -5.051 1.00 0.00 C ATOM 3 C GLY A 1 -1.644 15.285 -6.116 1.00 0.00 C ATOM 4 O GLY A 1 -0.584 15.708 -6.577 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.256 16.867 -3.507 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.657 17.205 -5.059 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.018 18.035 -4.475 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.743 15.400 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.293 16.527 -5.486 1.00 0.00 H new ATOM 9 N PRO A 2 -2.171 14.157 -6.507 1.00 0.00 N ATOM 10 CA PRO A 2 -1.543 13.283 -7.543 1.00 0.00 C ATOM 11 C PRO A 2 -1.431 13.989 -8.893 1.00 0.00 C ATOM 12 O PRO A 2 -0.781 13.494 -9.813 1.00 0.00 O ATOM 13 CB PRO A 2 -2.482 12.069 -7.628 1.00 0.00 C ATOM 14 CG PRO A 2 -3.780 12.527 -7.046 1.00 0.00 C ATOM 15 CD PRO A 2 -3.431 13.589 -6.008 1.00 0.00 C ATOM 0 HA PRO A 2 -0.521 13.008 -7.281 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.608 11.742 -8.660 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.080 11.222 -7.072 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.430 12.937 -7.819 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.316 11.696 -6.587 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.210 14.347 -5.932 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.310 13.155 -5.015 1.00 0.00 H new ATOM 23 N LEU A 3 -2.078 15.145 -9.001 1.00 0.00 N ATOM 24 CA LEU A 3 -2.055 15.911 -10.242 1.00 0.00 C ATOM 25 C LEU A 3 -0.726 16.645 -10.402 1.00 0.00 C ATOM 26 O LEU A 3 -0.122 17.075 -9.418 1.00 0.00 O ATOM 27 CB LEU A 3 -3.199 16.927 -10.242 1.00 0.00 C ATOM 28 CG LEU A 3 -4.526 16.211 -9.971 1.00 0.00 C ATOM 29 CD1 LEU A 3 -5.668 17.229 -9.993 1.00 0.00 C ATOM 30 CD2 LEU A 3 -4.769 15.149 -11.051 1.00 0.00 C ATOM 0 H LEU A 3 -2.621 15.570 -8.250 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.175 15.219 -11.075 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.023 17.687 -9.481 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.242 17.441 -11.202 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.484 15.730 -8.994 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.613 16.720 -9.800 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.498 17.983 -9.224 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.708 17.710 -10.970 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.714 14.641 -10.856 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.810 15.628 -12.029 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.957 14.422 -11.036 1.00 0.00 H new ATOM 42 N GLY A 4 -0.280 16.783 -11.648 1.00 50.00 N ATOM 43 CA GLY A 4 0.979 17.467 -11.936 1.00 50.00 C ATOM 44 C GLY A 4 2.054 16.477 -12.371 1.00 50.00 C ATOM 45 O GLY A 4 3.025 16.245 -11.648 1.00 50.00 O ATOM 0 H GLY A 4 -0.769 16.432 -12.472 1.00 50.00 H new ATOM 0 HA2 GLY A 4 0.823 18.207 -12.721 1.00 50.00 H new ATOM 0 HA3 GLY A 4 1.314 18.007 -11.050 1.00 50.00 H new ATOM 49 N SER A 5 1.878 15.898 -13.558 1.00 50.00 N ATOM 50 CA SER A 5 2.844 14.935 -14.085 1.00 50.00 C ATOM 51 C SER A 5 3.519 15.485 -15.339 1.00 50.00 C ATOM 52 O SER A 5 2.860 16.049 -16.213 1.00 50.00 O ATOM 53 CB SER A 5 2.135 13.623 -14.423 1.00 50.00 C ATOM 54 OG SER A 5 3.098 12.665 -14.845 1.00 50.00 O ATOM 0 H SER A 5 1.081 16.077 -14.169 1.00 50.00 H new ATOM 0 HA SER A 5 3.604 14.756 -13.325 1.00 50.00 H new ATOM 0 HB2 SER A 5 1.594 13.253 -13.552 1.00 50.00 H new ATOM 0 HB3 SER A 5 1.398 13.786 -15.210 1.00 50.00 H new ATOM 0 HG SER A 5 2.648 11.822 -15.061 1.00 50.00 H new ATOM 60 N ASP A 6 4.837 15.317 -15.419 1.00 50.00 N ATOM 61 CA ASP A 6 5.597 15.804 -16.569 1.00 50.00 C ATOM 62 C ASP A 6 5.937 14.660 -17.522 1.00 50.00 C ATOM 63 O ASP A 6 6.803 14.799 -18.386 1.00 50.00 O ATOM 64 CB ASP A 6 6.888 16.481 -16.097 1.00 50.00 C ATOM 65 CG ASP A 6 7.816 15.458 -15.444 1.00 50.00 C ATOM 66 OD1 ASP A 6 8.750 15.879 -14.781 1.00 50.00 O ATOM 67 OD2 ASP A 6 7.581 14.274 -15.614 1.00 50.00 O ATOM 0 H ASP A 6 5.398 14.851 -14.707 1.00 50.00 H new ATOM 0 HA ASP A 6 4.980 16.528 -17.101 1.00 50.00 H new ATOM 0 HB2 ASP A 6 7.391 16.950 -16.943 1.00 50.00 H new ATOM 0 HB3 ASP A 6 6.652 17.274 -15.387 1.00 50.00 H new ATOM 73 N THR A 7 5.259 13.526 -17.354 1.00 50.00 N ATOM 74 CA THR A 7 5.510 12.360 -18.202 1.00 50.00 C ATOM 75 C THR A 7 4.310 12.056 -19.088 1.00 50.00 C ATOM 76 O THR A 7 3.230 12.621 -18.916 1.00 50.00 O ATOM 77 CB THR A 7 5.820 11.136 -17.339 1.00 50.00 C ATOM 78 OG1 THR A 7 4.679 10.807 -16.558 1.00 50.00 O ATOM 79 CG2 THR A 7 7.003 11.439 -16.419 1.00 50.00 C ATOM 0 H THR A 7 4.538 13.389 -16.646 1.00 50.00 H new ATOM 0 HA THR A 7 6.366 12.590 -18.837 1.00 50.00 H new ATOM 0 HB THR A 7 6.074 10.294 -17.983 1.00 50.00 H new ATOM 0 HG1 THR A 7 4.435 11.572 -15.996 1.00 50.00 H new ATOM 0 HG21 THR A 7 7.220 10.564 -15.806 1.00 50.00 H new ATOM 0 HG22 THR A 7 7.877 11.687 -17.021 1.00 50.00 H new ATOM 0 HG23 THR A 7 6.756 12.282 -15.774 1.00 50.00 H new ATOM 87 N LYS A 8 4.518 11.151 -20.036 1.00 25.00 N ATOM 88 CA LYS A 8 3.465 10.754 -20.961 1.00 25.00 C ATOM 89 C LYS A 8 2.393 9.940 -20.249 1.00 25.00 C ATOM 90 O LYS A 8 2.408 9.797 -19.027 1.00 25.00 O ATOM 91 CB LYS A 8 4.044 9.931 -22.110 1.00 50.00 C ATOM 92 CG LYS A 8 4.760 8.697 -21.550 1.00 50.00 C ATOM 93 CD LYS A 8 5.294 7.843 -22.705 1.00 50.00 C ATOM 94 CE LYS A 8 4.190 6.904 -23.200 1.00 50.00 C ATOM 95 NZ LYS A 8 4.644 6.212 -24.440 1.00 50.00 N ATOM 0 H LYS A 8 5.409 10.677 -20.184 1.00 25.00 H new ATOM 0 HA LYS A 8 3.013 11.663 -21.359 1.00 25.00 H new ATOM 0 HB2 LYS A 8 3.248 9.625 -22.789 1.00 50.00 H new ATOM 0 HB3 LYS A 8 4.741 10.537 -22.689 1.00 50.00 H new ATOM 0 HG2 LYS A 8 5.581 9.004 -20.902 1.00 50.00 H new ATOM 0 HG3 LYS A 8 4.073 8.112 -20.939 1.00 50.00 H new ATOM 0 HD2 LYS A 8 5.633 8.484 -23.519 1.00 50.00 H new ATOM 0 HD3 LYS A 8 6.157 7.265 -22.375 1.00 50.00 H new ATOM 0 HE2 LYS A 8 3.949 6.171 -22.430 1.00 50.00 H new ATOM 0 HE3 LYS A 8 3.279 7.469 -23.399 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 3.894 5.574 -24.776 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 4.853 6.918 -25.175 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 5.502 5.660 -24.236 1.00 50.00 H new ATOM 108 N LEU A 9 1.450 9.428 -21.031 1.00 16.66 N ATOM 109 CA LEU A 9 0.349 8.644 -20.486 1.00 16.66 C ATOM 110 C LEU A 9 0.863 7.403 -19.761 1.00 16.66 C ATOM 111 O LEU A 9 2.064 7.132 -19.736 1.00 16.66 O ATOM 112 CB LEU A 9 -0.596 8.219 -21.613 1.00 25.00 C ATOM 113 CG LEU A 9 -0.765 9.374 -22.614 1.00 25.00 C ATOM 114 CD1 LEU A 9 0.381 9.368 -23.641 1.00 50.00 C ATOM 115 CD2 LEU A 9 -2.100 9.213 -23.345 1.00 50.00 C ATOM 0 H LEU A 9 1.426 9.542 -22.044 1.00 16.66 H new ATOM 0 HA LEU A 9 -0.187 9.267 -19.770 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -0.199 7.340 -22.121 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -1.565 7.938 -21.201 1.00 25.00 H new ATOM 0 HG LEU A 9 -0.746 10.319 -22.071 1.00 25.00 H new ATOM 0 HD11 LEU A 9 0.246 10.192 -24.342 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.334 9.484 -23.124 1.00 50.00 H new ATOM 0 HD13 LEU A 9 0.376 8.424 -24.186 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -2.226 10.029 -24.056 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.111 8.262 -23.878 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -2.915 9.233 -22.622 1.00 50.00 H new ATOM 127 N TYR A 10 -0.062 6.676 -19.144 1.00 25.00 N ATOM 128 CA TYR A 10 0.270 5.483 -18.379 1.00 25.00 C ATOM 129 C TYR A 10 0.773 4.342 -19.265 1.00 25.00 C ATOM 130 O TYR A 10 1.899 4.368 -19.765 1.00 25.00 O ATOM 131 CB TYR A 10 -0.997 5.054 -17.646 1.00 25.00 C ATOM 132 CG TYR A 10 -1.622 6.274 -17.004 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.881 7.068 -16.118 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.941 6.620 -17.301 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.457 8.191 -15.528 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.512 7.749 -16.710 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.774 8.532 -15.821 1.00 25.00 C ATOM 138 OH TYR A 10 -3.346 9.647 -15.241 1.00 25.00 O ATOM 0 H TYR A 10 -1.058 6.897 -19.161 1.00 25.00 H new ATOM 0 HA TYR A 10 1.080 5.713 -17.687 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.698 4.592 -18.341 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.761 4.307 -16.888 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.142 6.808 -15.891 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.518 6.016 -17.986 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.882 8.797 -14.844 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.532 8.018 -16.942 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.270 9.741 -15.554 1.00 25.00 H new ATOM 148 N CYS A 11 -0.067 3.327 -19.409 1.00 16.66 N ATOM 149 CA CYS A 11 0.253 2.135 -20.172 1.00 16.66 C ATOM 150 C CYS A 11 1.098 2.439 -21.387 1.00 16.66 C ATOM 151 O CYS A 11 0.815 3.336 -22.182 1.00 16.66 O ATOM 152 CB CYS A 11 -1.068 1.439 -20.564 1.00 16.66 C ATOM 153 SG CYS A 11 -1.079 0.829 -22.298 1.00 16.66 S ATOM 0 H CYS A 11 -0.999 3.310 -18.994 1.00 16.66 H new ATOM 0 HA CYS A 11 0.855 1.470 -19.553 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.243 0.601 -19.890 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.894 2.137 -20.426 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.729 -0.295 -22.358 1.00 16.66 H new ATOM 158 N ILE A 12 2.150 1.644 -21.489 1.00 16.66 N ATOM 159 CA ILE A 12 3.109 1.735 -22.566 1.00 16.66 C ATOM 160 C ILE A 12 2.379 1.812 -23.904 1.00 16.66 C ATOM 161 O ILE A 12 2.981 2.044 -24.952 1.00 16.66 O ATOM 162 CB ILE A 12 4.015 0.499 -22.470 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.267 -0.738 -22.975 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.368 0.265 -20.991 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.219 -1.938 -23.012 1.00 50.00 C ATOM 0 H ILE A 12 2.361 0.909 -20.814 1.00 16.66 H new ATOM 0 HA ILE A 12 3.717 2.636 -22.490 1.00 16.66 H new ATOM 0 HB ILE A 12 4.910 0.662 -23.070 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.420 -0.954 -22.324 1.00 50.00 H new ATOM 0 HG13 ILE A 12 2.864 -0.550 -23.970 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.012 -0.610 -20.905 1.00 50.00 H new ATOM 0 HG22 ILE A 12 4.889 1.139 -20.599 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.454 0.101 -20.420 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.683 -2.816 -23.372 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.052 -1.721 -23.681 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.600 -2.131 -22.009 1.00 50.00 H new ATOM 177 N CYS A 13 1.066 1.627 -23.835 1.00 16.66 N ATOM 178 CA CYS A 13 0.205 1.684 -25.007 1.00 16.66 C ATOM 179 C CYS A 13 -0.292 3.115 -25.215 1.00 16.66 C ATOM 180 O CYS A 13 -1.201 3.366 -26.005 1.00 16.66 O ATOM 181 CB CYS A 13 -0.986 0.737 -24.817 1.00 16.66 C ATOM 182 SG CYS A 13 -1.237 0.408 -23.027 1.00 16.66 S ATOM 0 H CYS A 13 0.570 1.433 -22.965 1.00 16.66 H new ATOM 0 HA CYS A 13 0.770 1.375 -25.886 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.886 1.179 -25.245 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.807 -0.199 -25.347 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.389 -0.493 -22.628 1.00 16.66 H new ATOM 187 N LYS A 14 0.329 4.045 -24.493 1.00 16.66 N ATOM 188 CA LYS A 14 -0.014 5.464 -24.581 1.00 16.66 C ATOM 189 C LYS A 14 -1.526 5.724 -24.550 1.00 16.66 C ATOM 190 O LYS A 14 -2.144 5.986 -25.581 1.00 16.66 O ATOM 191 CB LYS A 14 0.618 6.099 -25.831 1.00 25.00 C ATOM 192 CG LYS A 14 0.179 5.383 -27.117 1.00 25.00 C ATOM 193 CD LYS A 14 0.820 6.083 -28.320 1.00 25.00 C ATOM 194 CE LYS A 14 0.161 5.598 -29.615 1.00 25.00 C ATOM 195 NZ LYS A 14 -1.085 6.378 -29.859 1.00 25.00 N ATOM 0 H LYS A 14 1.080 3.839 -23.834 1.00 16.66 H new ATOM 0 HA LYS A 14 0.400 5.936 -23.690 1.00 16.66 H new ATOM 0 HB2 LYS A 14 0.337 7.151 -25.886 1.00 25.00 H new ATOM 0 HB3 LYS A 14 1.704 6.063 -25.747 1.00 25.00 H new ATOM 0 HG2 LYS A 14 0.480 4.336 -27.086 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -0.907 5.400 -27.206 1.00 25.00 H new ATOM 0 HD2 LYS A 14 0.707 7.163 -28.226 1.00 25.00 H new ATOM 0 HD3 LYS A 14 1.890 5.875 -28.346 1.00 25.00 H new ATOM 0 HE2 LYS A 14 0.848 5.718 -30.453 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -0.070 4.535 -29.542 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -1.534 6.050 -30.738 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -1.741 6.242 -29.064 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -0.851 7.388 -29.946 1.00 25.00 H new ATOM 208 N THR A 15 -2.116 5.678 -23.348 1.00 25.00 N ATOM 209 CA THR A 15 -3.554 5.938 -23.194 1.00 25.00 C ATOM 210 C THR A 15 -3.855 6.565 -21.825 1.00 25.00 C ATOM 211 O THR A 15 -3.215 6.229 -20.828 1.00 25.00 O ATOM 212 CB THR A 15 -4.352 4.637 -23.340 1.00 50.00 C ATOM 213 OG1 THR A 15 -4.360 3.950 -22.097 1.00 50.00 O ATOM 214 CG2 THR A 15 -3.719 3.750 -24.413 1.00 50.00 C ATOM 0 H THR A 15 -1.627 5.466 -22.478 1.00 25.00 H new ATOM 0 HA THR A 15 -3.851 6.636 -23.977 1.00 25.00 H new ATOM 0 HB THR A 15 -5.374 4.874 -23.636 1.00 50.00 H new ATOM 0 HG1 THR A 15 -3.451 3.924 -21.732 1.00 50.00 H new ATOM 0 HG21 THR A 15 -4.293 2.829 -24.509 1.00 50.00 H new ATOM 0 HG22 THR A 15 -3.718 4.278 -25.367 1.00 50.00 H new ATOM 0 HG23 THR A 15 -2.694 3.511 -24.129 1.00 50.00 H new ATOM 222 N PRO A 16 -4.821 7.457 -21.759 1.00 50.00 N ATOM 223 CA PRO A 16 -5.221 8.135 -20.483 1.00 50.00 C ATOM 224 C PRO A 16 -5.929 7.183 -19.518 1.00 50.00 C ATOM 225 O PRO A 16 -6.266 6.056 -19.883 1.00 50.00 O ATOM 226 CB PRO A 16 -6.165 9.251 -20.942 1.00 50.00 C ATOM 227 CG PRO A 16 -6.726 8.776 -22.241 1.00 50.00 C ATOM 228 CD PRO A 16 -5.639 7.922 -22.895 1.00 50.00 C ATOM 0 HA PRO A 16 -4.357 8.503 -19.930 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -6.955 9.424 -20.211 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.631 10.193 -21.064 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.634 8.194 -22.082 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -6.995 9.618 -22.879 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.067 7.086 -23.448 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.047 8.502 -23.603 1.00 50.00 H new ATOM 236 N TYR A 17 -6.147 7.637 -18.282 1.00 25.00 N ATOM 237 CA TYR A 17 -6.805 6.803 -17.287 1.00 25.00 C ATOM 238 C TYR A 17 -8.246 6.558 -17.669 1.00 25.00 C ATOM 239 O TYR A 17 -8.978 7.477 -18.034 1.00 25.00 O ATOM 240 CB TYR A 17 -6.803 7.469 -15.902 1.00 25.00 C ATOM 241 CG TYR A 17 -7.032 6.455 -14.785 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.240 5.086 -15.046 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.018 6.902 -13.459 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.435 4.191 -13.986 1.00 25.00 C ATOM 245 CE2 TYR A 17 -7.211 5.996 -12.409 1.00 50.00 C ATOM 246 CZ TYR A 17 -7.419 4.645 -12.672 1.00 50.00 C ATOM 247 OH TYR A 17 -7.614 3.760 -11.631 1.00 50.00 O ATOM 0 H TYR A 17 -5.880 8.565 -17.954 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.250 5.866 -17.248 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.851 7.975 -15.744 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.580 8.232 -15.865 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.249 4.726 -16.064 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.858 7.948 -13.245 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.599 3.143 -14.191 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -7.198 6.348 -11.388 1.00 50.00 H new ATOM 0 HH TYR A 17 -7.571 4.242 -10.779 1.00 50.00 H new ATOM 257 N ASP A 18 -8.648 5.318 -17.547 1.00 25.00 N ATOM 258 CA ASP A 18 -10.007 4.929 -17.839 1.00 25.00 C ATOM 259 C ASP A 18 -10.461 3.912 -16.804 1.00 25.00 C ATOM 260 O ASP A 18 -9.932 2.803 -16.741 1.00 25.00 O ATOM 261 CB ASP A 18 -10.084 4.339 -19.244 1.00 50.00 C ATOM 262 CG ASP A 18 -10.163 5.452 -20.283 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.219 5.133 -21.460 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.166 6.607 -19.889 1.00 50.00 O ATOM 0 H ASP A 18 -8.047 4.552 -17.244 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.663 5.799 -17.797 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.209 3.718 -19.433 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -10.958 3.693 -19.327 1.00 50.00 H new ATOM 270 N GLU A 19 -11.436 4.295 -15.986 1.00 25.00 N ATOM 271 CA GLU A 19 -11.940 3.399 -14.953 1.00 25.00 C ATOM 272 C GLU A 19 -12.430 2.103 -15.582 1.00 25.00 C ATOM 273 O GLU A 19 -13.000 1.242 -14.910 1.00 25.00 O ATOM 274 CB GLU A 19 -13.076 4.069 -14.179 1.00 50.00 C ATOM 275 CG GLU A 19 -12.528 5.276 -13.417 1.00 50.00 C ATOM 276 CD GLU A 19 -13.629 5.904 -12.570 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.772 5.512 -12.734 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.314 6.768 -11.768 1.00 50.00 O ATOM 0 H GLU A 19 -11.888 5.209 -16.017 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.130 3.172 -14.259 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.862 4.384 -14.865 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.525 3.360 -13.484 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.699 4.968 -12.780 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.134 6.011 -14.119 1.00 50.00 H new ATOM 286 N SER A 20 -12.177 1.972 -16.878 1.00 50.00 N ATOM 287 CA SER A 20 -12.558 0.776 -17.620 1.00 50.00 C ATOM 288 C SER A 20 -11.299 -0.015 -17.916 1.00 50.00 C ATOM 289 O SER A 20 -11.327 -1.066 -18.554 1.00 50.00 O ATOM 290 CB SER A 20 -13.254 1.161 -18.925 1.00 50.00 C ATOM 291 OG SER A 20 -14.569 1.617 -18.640 1.00 50.00 O ATOM 0 H SER A 20 -11.708 2.682 -17.439 1.00 50.00 H new ATOM 0 HA SER A 20 -13.252 0.176 -17.031 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.689 1.941 -19.435 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.292 0.304 -19.597 1.00 50.00 H new ATOM 0 HG SER A 20 -15.017 1.866 -19.475 1.00 50.00 H new ATOM 297 N LYS A 21 -10.193 0.531 -17.432 1.00 16.66 N ATOM 298 CA LYS A 21 -8.889 -0.059 -17.603 1.00 16.66 C ATOM 299 C LYS A 21 -8.264 -0.213 -16.245 1.00 16.66 C ATOM 300 O LYS A 21 -8.275 0.713 -15.439 1.00 16.66 O ATOM 301 CB LYS A 21 -8.049 0.862 -18.476 1.00 16.66 C ATOM 302 CG LYS A 21 -7.361 0.028 -19.546 1.00 16.66 C ATOM 303 CD LYS A 21 -8.378 -0.438 -20.597 1.00 25.00 C ATOM 304 CE LYS A 21 -7.637 -0.863 -21.868 1.00 50.00 C ATOM 305 NZ LYS A 21 -7.249 0.348 -22.645 1.00 50.00 N ATOM 0 H LYS A 21 -10.184 1.405 -16.906 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.957 -1.035 -18.083 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.678 1.623 -18.937 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.309 1.385 -17.870 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.577 0.614 -20.025 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.879 -0.836 -19.089 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.963 -1.271 -20.208 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -9.079 0.366 -20.823 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -6.750 -1.441 -21.609 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -8.273 -1.509 -22.474 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -6.980 0.070 -23.610 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -8.053 1.007 -22.686 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -6.443 0.814 -22.182 1.00 50.00 H new ATOM 318 N PHE A 22 -7.730 -1.384 -15.982 1.00 16.66 N ATOM 319 CA PHE A 22 -7.116 -1.624 -14.703 1.00 16.66 C ATOM 320 C PHE A 22 -5.626 -1.637 -14.840 1.00 16.66 C ATOM 321 O PHE A 22 -5.086 -1.989 -15.882 1.00 16.66 O ATOM 322 CB PHE A 22 -7.589 -2.911 -14.124 1.00 16.66 C ATOM 323 CG PHE A 22 -7.104 -4.000 -15.010 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.813 -4.308 -16.164 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.926 -4.667 -14.700 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.345 -5.293 -17.020 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.444 -5.649 -15.552 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.154 -5.971 -16.722 1.00 16.66 C ATOM 0 H PHE A 22 -7.709 -2.173 -16.628 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.403 -0.818 -14.028 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.206 -3.040 -13.112 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.677 -2.926 -14.058 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.727 -3.781 -16.394 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.386 -4.421 -13.797 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.897 -5.538 -17.915 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.525 -6.166 -15.317 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.784 -6.737 -17.388 1.00 16.66 H new ATOM 338 N TYR A 23 -4.981 -1.177 -13.802 1.00 16.66 N ATOM 339 CA TYR A 23 -3.549 -1.046 -13.822 1.00 16.66 C ATOM 340 C TYR A 23 -2.807 -1.761 -12.727 1.00 16.66 C ATOM 341 O TYR A 23 -3.351 -2.285 -11.753 1.00 16.66 O ATOM 342 CB TYR A 23 -3.227 0.409 -13.676 1.00 16.66 C ATOM 343 CG TYR A 23 -3.916 1.151 -14.761 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.265 1.456 -14.641 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.209 1.532 -15.888 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.904 2.148 -15.652 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.845 2.226 -16.896 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.198 2.541 -16.786 1.00 50.00 C ATOM 349 OH TYR A 23 -5.834 3.232 -17.797 1.00 50.00 O ATOM 0 H TYR A 23 -5.425 -0.886 -12.931 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.228 -1.499 -14.760 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.552 0.774 -12.701 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.150 0.567 -13.733 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.813 1.154 -13.761 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.161 1.286 -15.978 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.954 2.385 -15.562 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.292 2.526 -17.774 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.193 3.428 -18.512 1.00 50.00 H new ATOM 359 N ILE A 24 -1.522 -1.672 -12.932 1.00 16.66 N ATOM 360 CA ILE A 24 -0.505 -2.194 -12.032 1.00 16.66 C ATOM 361 C ILE A 24 0.653 -1.198 -12.066 1.00 16.66 C ATOM 362 O ILE A 24 1.067 -0.784 -13.152 1.00 16.66 O ATOM 363 CB ILE A 24 0.007 -3.581 -12.464 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.558 -3.507 -13.887 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.094 -4.658 -12.387 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.455 -2.839 -14.835 1.00 16.66 C ATOM 0 H ILE A 24 -1.130 -1.219 -13.758 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.929 -2.313 -11.035 1.00 16.66 H new ATOM 0 HB ILE A 24 0.797 -3.870 -11.771 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.491 -2.944 -13.891 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.789 -4.510 -14.244 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.686 -5.619 -12.701 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.456 -4.735 -11.362 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.919 -4.382 -13.044 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.039 -2.798 -15.842 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.379 -3.418 -14.847 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.665 -1.827 -14.488 1.00 16.66 H new ATOM 378 N GLY A 25 1.144 -0.773 -10.904 1.00 16.66 N ATOM 379 CA GLY A 25 2.216 0.221 -10.875 1.00 16.66 C ATOM 380 C GLY A 25 3.624 -0.384 -10.852 1.00 16.66 C ATOM 381 O GLY A 25 3.980 -1.145 -9.951 1.00 16.66 O ATOM 0 H GLY A 25 0.826 -1.092 -9.989 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.123 0.867 -11.748 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.088 0.853 -9.996 1.00 16.66 H new ATOM 385 N CYS A 26 4.432 0.027 -11.832 1.00 16.66 N ATOM 386 CA CYS A 26 5.822 -0.385 -11.940 1.00 16.66 C ATOM 387 C CYS A 26 6.484 -0.186 -10.574 1.00 16.66 C ATOM 388 O CYS A 26 6.665 0.946 -10.132 1.00 16.66 O ATOM 389 CB CYS A 26 6.472 0.527 -13.000 1.00 16.66 C ATOM 390 SG CYS A 26 7.804 -0.324 -13.960 1.00 16.66 S ATOM 0 H CYS A 26 4.133 0.659 -12.575 1.00 16.66 H new ATOM 0 HA CYS A 26 5.928 -1.430 -12.230 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.704 0.881 -13.688 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.890 1.406 -12.509 1.00 16.66 H new ATOM 395 N ASP A 27 6.819 -1.278 -9.895 1.00 16.66 N ATOM 396 CA ASP A 27 7.430 -1.173 -8.573 1.00 16.66 C ATOM 397 C ASP A 27 8.761 -0.464 -8.673 1.00 16.66 C ATOM 398 O ASP A 27 9.153 0.289 -7.782 1.00 16.66 O ATOM 399 CB ASP A 27 7.640 -2.557 -7.964 1.00 25.00 C ATOM 400 CG ASP A 27 8.115 -2.424 -6.522 1.00 25.00 C ATOM 401 OD1 ASP A 27 8.456 -3.436 -5.934 1.00 25.00 O ATOM 402 OD2 ASP A 27 8.132 -1.310 -6.025 1.00 25.00 O ATOM 0 H ASP A 27 6.681 -2.231 -10.230 1.00 16.66 H new ATOM 0 HA ASP A 27 6.758 -0.602 -7.932 1.00 16.66 H new ATOM 0 HB2 ASP A 27 6.710 -3.124 -7.998 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.374 -3.113 -8.548 1.00 25.00 H new ATOM 408 N ARG A 28 9.452 -0.722 -9.767 1.00 16.66 N ATOM 409 CA ARG A 28 10.743 -0.120 -9.997 1.00 16.66 C ATOM 410 C ARG A 28 10.622 1.028 -11.001 1.00 16.66 C ATOM 411 O ARG A 28 11.439 1.949 -10.985 1.00 16.66 O ATOM 412 CB ARG A 28 11.722 -1.202 -10.472 1.00 16.66 C ATOM 413 CG ARG A 28 12.812 -0.610 -11.370 1.00 16.66 C ATOM 414 CD ARG A 28 13.706 0.342 -10.567 1.00 50.00 C ATOM 415 NE ARG A 28 15.080 -0.150 -10.557 1.00 50.00 N ATOM 416 CZ ARG A 28 15.483 -1.051 -9.667 1.00 50.00 C ATOM 417 NH1 ARG A 28 14.648 -1.506 -8.775 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.715 -1.479 -9.683 1.00 50.00 N ATOM 0 H ARG A 28 9.137 -1.346 -10.509 1.00 16.66 H new ATOM 0 HA ARG A 28 11.129 0.307 -9.071 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.181 -1.684 -9.609 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.178 -1.974 -11.017 1.00 16.66 H new ATOM 0 HG2 ARG A 28 13.415 -1.411 -11.798 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.355 -0.075 -12.203 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.672 1.340 -11.003 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.335 0.428 -9.546 1.00 50.00 H new ATOM 0 HE ARG A 28 15.743 0.204 -11.246 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.685 -1.170 -8.760 1.00 50.00 H new ATOM 0 HH12 ARG A 28 14.958 -2.198 -8.092 1.00 50.00 H new ATOM 0 HH21 ARG A 28 17.370 -1.122 -10.379 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.024 -2.170 -9.000 1.00 50.00 H new ATOM 431 N CYS A 29 9.599 0.997 -11.870 1.00 16.66 N ATOM 432 CA CYS A 29 9.432 2.073 -12.829 1.00 16.66 C ATOM 433 C CYS A 29 8.525 3.162 -12.244 1.00 16.66 C ATOM 434 O CYS A 29 8.658 4.337 -12.581 1.00 16.66 O ATOM 435 CB CYS A 29 8.857 1.545 -14.154 1.00 16.66 C ATOM 436 SG CYS A 29 8.376 -0.262 -14.047 1.00 16.66 S ATOM 0 H CYS A 29 8.899 0.257 -11.921 1.00 16.66 H new ATOM 0 HA CYS A 29 10.411 2.504 -13.037 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.984 2.136 -14.430 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.594 1.677 -14.946 1.00 16.66 H new ATOM 0 HG CYS A 29 8.366 -0.780 -15.239 1.00 16.66 H new ATOM 441 N GLN A 30 7.625 2.752 -11.345 1.00 16.66 N ATOM 442 CA GLN A 30 6.704 3.674 -10.674 1.00 16.66 C ATOM 443 C GLN A 30 5.531 4.117 -11.564 1.00 16.66 C ATOM 444 O GLN A 30 4.913 5.143 -11.285 1.00 16.66 O ATOM 445 CB GLN A 30 7.494 4.900 -10.159 1.00 16.66 C ATOM 446 CG GLN A 30 7.292 6.128 -11.065 1.00 16.66 C ATOM 447 CD GLN A 30 8.471 7.085 -10.911 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.602 7.749 -9.882 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.340 7.199 -11.878 1.00 16.66 N ATOM 0 H GLN A 30 7.515 1.778 -11.063 1.00 16.66 H new ATOM 0 HA GLN A 30 6.257 3.137 -9.838 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.174 5.139 -9.145 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.555 4.655 -10.109 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.201 5.813 -12.105 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.364 6.635 -10.803 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.230 6.649 -12.730 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.129 7.839 -11.782 1.00 16.66 H new ATOM 458 N ASN A 31 5.192 3.358 -12.619 1.00 16.66 N ATOM 459 CA ASN A 31 4.076 3.750 -13.462 1.00 16.66 C ATOM 460 C ASN A 31 3.162 2.597 -13.796 1.00 16.66 C ATOM 461 O ASN A 31 3.400 1.457 -13.409 1.00 16.66 O ATOM 462 CB ASN A 31 4.521 4.468 -14.703 1.00 16.66 C ATOM 463 CG ASN A 31 5.512 3.629 -15.497 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.273 2.447 -15.736 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.619 4.175 -15.919 1.00 50.00 N ATOM 0 H ASN A 31 5.665 2.497 -12.894 1.00 16.66 H new ATOM 0 HA ASN A 31 3.494 4.455 -12.869 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.655 4.698 -15.324 1.00 16.66 H new ATOM 0 HB3 ASN A 31 4.980 5.419 -14.432 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.291 3.621 -16.450 1.00 50.00 H new ATOM 0 HD22 ASN A 31 6.813 5.156 -15.718 1.00 50.00 H new ATOM 472 N TRP A 32 2.049 2.944 -14.422 1.00 16.66 N ATOM 473 CA TRP A 32 1.003 1.978 -14.695 1.00 16.66 C ATOM 474 C TRP A 32 0.716 1.655 -16.148 1.00 16.66 C ATOM 475 O TRP A 32 0.753 2.521 -17.022 1.00 16.66 O ATOM 476 CB TRP A 32 -0.261 2.611 -14.220 1.00 16.66 C ATOM 477 CG TRP A 32 0.149 3.873 -13.656 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.336 5.023 -14.300 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.542 4.063 -12.338 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.768 5.962 -13.392 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.923 5.391 -12.149 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.567 3.188 -11.292 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.339 5.829 -10.916 1.00 16.66 C ATOM 484 CZ3 TRP A 32 0.973 3.602 -10.075 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.365 4.917 -9.863 1.00 16.66 C ATOM 0 H TRP A 32 1.849 3.889 -14.750 1.00 16.66 H new ATOM 0 HA TRP A 32 1.335 1.055 -14.220 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.964 2.754 -15.040 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.760 1.989 -13.477 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.176 5.190 -15.355 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.948 6.942 -13.609 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.261 2.163 -11.439 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.639 6.856 -10.766 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 0.994 2.901 -9.254 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.690 5.233 -8.883 1.00 16.66 H new ATOM 496 N TYR A 33 0.280 0.425 -16.352 1.00 16.66 N ATOM 497 CA TYR A 33 -0.199 0.003 -17.664 1.00 16.66 C ATOM 498 C TYR A 33 -1.430 -0.884 -17.504 1.00 16.66 C ATOM 499 O TYR A 33 -1.577 -1.559 -16.482 1.00 16.66 O ATOM 500 CB TYR A 33 0.859 -0.781 -18.446 1.00 16.66 C ATOM 501 CG TYR A 33 2.209 -0.474 -17.895 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.945 0.620 -18.363 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.722 -1.292 -16.904 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.200 0.888 -17.833 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.967 -1.030 -16.369 1.00 16.66 C ATOM 506 CZ TYR A 33 4.719 0.065 -16.831 1.00 50.00 C ATOM 507 OH TYR A 33 5.960 0.340 -16.300 1.00 50.00 O ATOM 0 H TYR A 33 0.246 -0.298 -15.634 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.438 0.909 -18.220 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.660 -1.850 -18.377 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.816 -0.517 -19.503 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.537 1.255 -19.136 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.148 -2.135 -16.549 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.773 1.730 -18.194 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.365 -1.668 -15.593 1.00 16.66 H new ATOM 0 HH TYR A 33 5.956 1.238 -15.907 1.00 50.00 H new ATOM 517 N HIS A 34 -2.293 -0.928 -18.524 1.00 16.66 N ATOM 518 CA HIS A 34 -3.422 -1.806 -18.463 1.00 16.66 C ATOM 519 C HIS A 34 -2.843 -3.207 -18.517 1.00 16.66 C ATOM 520 O HIS A 34 -1.851 -3.442 -19.213 1.00 16.66 O ATOM 521 CB HIS A 34 -4.365 -1.578 -19.648 1.00 16.66 C ATOM 522 CG HIS A 34 -4.199 -0.174 -20.184 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.581 0.104 -21.406 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.645 1.032 -19.713 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.711 1.427 -21.622 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.344 2.038 -20.621 1.00 16.66 N ATOM 0 H HIS A 34 -2.219 -0.372 -19.376 1.00 16.66 H new ATOM 0 HA HIS A 34 -4.009 -1.635 -17.561 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.154 -2.303 -20.434 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.397 -1.737 -19.336 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -3.119 -0.568 -22.019 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -5.156 1.179 -18.773 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.345 1.933 -22.503 1.00 16.66 H new ATOM 534 N GLY A 35 -3.408 -4.121 -17.768 1.00 16.66 N ATOM 535 CA GLY A 35 -2.862 -5.459 -17.745 1.00 16.66 C ATOM 536 C GLY A 35 -2.476 -5.936 -19.131 1.00 16.66 C ATOM 537 O GLY A 35 -1.327 -6.306 -19.369 1.00 16.66 O ATOM 0 H GLY A 35 -4.227 -3.972 -17.178 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.987 -5.483 -17.096 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.595 -6.143 -17.317 1.00 16.66 H new ATOM 541 N ARG A 36 -3.424 -5.924 -20.046 1.00 16.66 N ATOM 542 CA ARG A 36 -3.135 -6.355 -21.400 1.00 16.66 C ATOM 543 C ARG A 36 -2.316 -5.299 -22.118 1.00 16.66 C ATOM 544 O ARG A 36 -1.678 -5.586 -23.131 1.00 16.66 O ATOM 545 CB ARG A 36 -4.413 -6.702 -22.192 1.00 16.66 C ATOM 546 CG ARG A 36 -5.631 -5.921 -21.668 1.00 16.66 C ATOM 547 CD ARG A 36 -5.725 -4.564 -22.368 1.00 50.00 C ATOM 548 NE ARG A 36 -6.976 -3.904 -22.011 1.00 50.00 N ATOM 549 CZ ARG A 36 -8.146 -4.360 -22.451 1.00 50.00 C ATOM 550 NH1 ARG A 36 -8.188 -5.421 -23.210 1.00 50.00 N ATOM 551 NH2 ARG A 36 -9.250 -3.751 -22.122 1.00 50.00 N ATOM 0 H ARG A 36 -4.386 -5.626 -19.882 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.552 -7.274 -21.337 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.261 -6.476 -23.247 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.607 -7.772 -22.120 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.542 -6.493 -21.842 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.546 -5.778 -20.591 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -4.880 -3.938 -22.081 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -5.670 -4.698 -23.448 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.953 -3.078 -21.413 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.324 -5.900 -23.465 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.084 -5.771 -23.548 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -9.218 -2.924 -21.526 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -10.146 -4.102 -22.460 1.00 50.00 H new ATOM 564 N CYS A 37 -2.319 -4.077 -21.595 1.00 16.66 N ATOM 565 CA CYS A 37 -1.545 -3.026 -22.228 1.00 16.66 C ATOM 566 C CYS A 37 -0.133 -3.538 -22.449 1.00 16.66 C ATOM 567 O CYS A 37 0.557 -3.131 -23.384 1.00 16.66 O ATOM 568 CB CYS A 37 -1.502 -1.763 -21.360 1.00 16.66 C ATOM 569 SG CYS A 37 -1.366 -0.266 -22.415 1.00 16.66 S ATOM 0 H CYS A 37 -2.834 -3.799 -20.759 1.00 16.66 H new ATOM 0 HA CYS A 37 -2.015 -2.763 -23.176 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.402 -1.704 -20.748 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.654 -1.812 -20.677 1.00 16.66 H new ATOM 0 HG CYS A 37 -2.438 0.457 -22.283 1.00 16.66 H new ATOM 574 N VAL A 38 0.283 -4.447 -21.569 1.00 16.66 N ATOM 575 CA VAL A 38 1.612 -5.037 -21.652 1.00 16.66 C ATOM 576 C VAL A 38 1.521 -6.549 -21.847 1.00 16.66 C ATOM 577 O VAL A 38 2.528 -7.255 -21.791 1.00 16.66 O ATOM 578 CB VAL A 38 2.400 -4.705 -20.386 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.313 -3.206 -20.141 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.812 -5.435 -19.180 1.00 16.66 C ATOM 0 H VAL A 38 -0.283 -4.789 -20.792 1.00 16.66 H new ATOM 0 HA VAL A 38 2.131 -4.619 -22.514 1.00 16.66 H new ATOM 0 HB VAL A 38 3.436 -5.019 -20.518 1.00 16.66 H new ATOM 0 HG11 VAL A 38 2.871 -2.952 -19.240 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.736 -2.673 -20.992 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.269 -2.918 -20.015 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.387 -5.186 -18.288 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.775 -5.130 -19.040 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.854 -6.511 -19.350 1.00 16.66 H new ATOM 590 N GLY A 39 0.307 -7.036 -22.101 1.00 16.66 N ATOM 591 CA GLY A 39 0.097 -8.463 -22.332 1.00 16.66 C ATOM 592 C GLY A 39 0.169 -9.270 -21.045 1.00 16.66 C ATOM 593 O GLY A 39 0.821 -10.313 -20.994 1.00 16.66 O ATOM 0 H GLY A 39 -0.539 -6.468 -22.152 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.876 -8.614 -22.800 1.00 16.66 H new ATOM 0 HA3 GLY A 39 0.848 -8.830 -23.032 1.00 16.66 H new ATOM 597 N ILE A 40 -0.497 -8.786 -20.006 1.00 16.66 N ATOM 598 CA ILE A 40 -0.494 -9.478 -18.723 1.00 16.66 C ATOM 599 C ILE A 40 -1.881 -10.024 -18.398 1.00 16.66 C ATOM 600 O ILE A 40 -2.868 -9.665 -19.042 1.00 16.66 O ATOM 601 CB ILE A 40 -0.033 -8.516 -17.617 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.008 -9.219 -16.739 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.226 -8.075 -16.764 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.159 -8.465 -15.424 1.00 16.66 C ATOM 0 H ILE A 40 -1.042 -7.924 -20.024 1.00 16.66 H new ATOM 0 HA ILE A 40 0.197 -10.318 -18.783 1.00 16.66 H new ATOM 0 HB ILE A 40 0.411 -7.631 -18.073 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.702 -10.247 -16.547 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.966 -9.263 -17.257 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.884 -7.394 -15.985 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.956 -7.568 -17.394 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.688 -8.949 -16.305 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.900 -8.966 -14.800 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.484 -7.444 -15.625 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.201 -8.445 -14.904 1.00 16.66 H new ATOM 616 N LEU A 41 -1.952 -10.883 -17.384 1.00 16.66 N ATOM 617 CA LEU A 41 -3.225 -11.456 -16.975 1.00 16.66 C ATOM 618 C LEU A 41 -4.186 -10.357 -16.544 1.00 16.66 C ATOM 619 O LEU A 41 -3.792 -9.213 -16.321 1.00 16.66 O ATOM 620 CB LEU A 41 -3.054 -12.478 -15.850 1.00 25.00 C ATOM 621 CG LEU A 41 -2.506 -13.796 -16.410 1.00 25.00 C ATOM 622 CD1 LEU A 41 -3.572 -14.488 -17.273 1.00 50.00 C ATOM 623 CD2 LEU A 41 -1.261 -13.513 -17.259 1.00 50.00 C ATOM 0 H LEU A 41 -1.149 -11.193 -16.837 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.640 -11.979 -17.836 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.375 -12.086 -15.093 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.011 -12.653 -15.359 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.242 -14.452 -15.581 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -3.172 -15.423 -17.665 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -4.453 -14.697 -16.665 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.849 -13.836 -18.101 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -0.871 -14.450 -17.657 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -1.526 -12.851 -18.083 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -0.500 -13.037 -16.641 1.00 50.00 H new ATOM 635 N GLN A 42 -5.453 -10.714 -16.453 1.00 16.66 N ATOM 636 CA GLN A 42 -6.486 -9.761 -16.071 1.00 16.66 C ATOM 637 C GLN A 42 -6.468 -9.536 -14.569 1.00 16.66 C ATOM 638 O GLN A 42 -6.336 -8.408 -14.094 1.00 16.66 O ATOM 639 CB GLN A 42 -7.845 -10.312 -16.521 1.00 16.66 C ATOM 640 CG GLN A 42 -8.981 -9.803 -15.621 1.00 16.66 C ATOM 641 CD GLN A 42 -10.115 -10.818 -15.617 1.00 25.00 C ATOM 642 OE1 GLN A 42 -11.286 -10.450 -15.708 1.00 25.00 O ATOM 643 NE2 GLN A 42 -9.826 -12.088 -15.518 1.00 25.00 N ATOM 0 H GLN A 42 -5.795 -11.657 -16.638 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.303 -8.800 -16.552 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.036 -10.017 -17.553 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.823 -11.402 -16.500 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.614 -9.647 -14.607 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.342 -8.840 -15.981 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -8.853 -12.385 -15.443 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.573 -12.782 -15.516 1.00 25.00 H new ATOM 652 N SER A 43 -6.587 -10.627 -13.831 1.00 16.66 N ATOM 653 CA SER A 43 -6.571 -10.563 -12.383 1.00 16.66 C ATOM 654 C SER A 43 -5.175 -10.207 -11.912 1.00 16.66 C ATOM 655 O SER A 43 -4.971 -9.843 -10.756 1.00 16.66 O ATOM 656 CB SER A 43 -6.994 -11.906 -11.791 1.00 50.00 C ATOM 657 OG SER A 43 -8.373 -12.125 -12.059 1.00 50.00 O ATOM 0 H SER A 43 -6.696 -11.567 -14.213 1.00 16.66 H new ATOM 0 HA SER A 43 -7.273 -9.799 -12.049 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.396 -12.710 -12.220 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.815 -11.915 -10.716 1.00 50.00 H new ATOM 0 HG SER A 43 -8.647 -12.987 -11.682 1.00 50.00 H new ATOM 663 N GLU A 44 -4.214 -10.339 -12.825 1.00 16.66 N ATOM 664 CA GLU A 44 -2.821 -10.066 -12.508 1.00 16.66 C ATOM 665 C GLU A 44 -2.694 -8.825 -11.659 1.00 16.66 C ATOM 666 O GLU A 44 -1.694 -8.633 -10.987 1.00 16.66 O ATOM 667 CB GLU A 44 -2.007 -9.889 -13.786 1.00 16.66 C ATOM 668 CG GLU A 44 -0.767 -10.795 -13.743 1.00 16.66 C ATOM 669 CD GLU A 44 0.286 -10.205 -12.815 1.00 25.00 C ATOM 670 OE1 GLU A 44 1.192 -10.932 -12.442 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.174 -9.034 -12.490 1.00 50.00 O ATOM 0 H GLU A 44 -4.378 -10.633 -13.788 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.435 -10.918 -11.948 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.618 -10.135 -14.654 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.704 -8.847 -13.894 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.047 -11.791 -13.400 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.356 -10.908 -14.746 1.00 16.66 H new ATOM 679 N ALA A 45 -3.702 -7.987 -11.698 1.00 16.66 N ATOM 680 CA ALA A 45 -3.679 -6.773 -10.920 1.00 16.66 C ATOM 681 C ALA A 45 -3.845 -7.080 -9.424 1.00 16.66 C ATOM 682 O ALA A 45 -3.115 -6.546 -8.591 1.00 16.66 O ATOM 683 CB ALA A 45 -4.798 -5.853 -11.416 1.00 25.00 C ATOM 0 H ALA A 45 -4.544 -8.123 -12.257 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.717 -6.277 -11.044 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.794 -4.930 -10.837 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.639 -5.621 -12.469 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.760 -6.352 -11.296 1.00 25.00 H new ATOM 689 N GLU A 46 -4.824 -7.923 -9.088 1.00 16.66 N ATOM 690 CA GLU A 46 -5.090 -8.260 -7.684 1.00 16.66 C ATOM 691 C GLU A 46 -4.282 -9.450 -7.152 1.00 16.66 C ATOM 692 O GLU A 46 -3.795 -9.417 -6.022 1.00 16.66 O ATOM 693 CB GLU A 46 -6.583 -8.547 -7.502 1.00 25.00 C ATOM 694 CG GLU A 46 -7.394 -7.286 -7.810 1.00 25.00 C ATOM 695 CD GLU A 46 -7.063 -6.188 -6.803 1.00 25.00 C ATOM 696 OE1 GLU A 46 -6.537 -6.513 -5.752 1.00 50.00 O ATOM 697 OE2 GLU A 46 -7.341 -5.038 -7.099 1.00 50.00 O ATOM 0 H GLU A 46 -5.441 -8.381 -9.759 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.774 -7.393 -7.104 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -6.890 -9.358 -8.162 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -6.778 -8.876 -6.481 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -7.174 -6.941 -8.820 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -8.460 -7.512 -7.775 1.00 25.00 H new ATOM 705 N LEU A 47 -4.189 -10.509 -7.937 1.00 16.66 N ATOM 706 CA LEU A 47 -3.491 -11.724 -7.504 1.00 16.66 C ATOM 707 C LEU A 47 -2.058 -11.460 -7.071 1.00 16.66 C ATOM 708 O LEU A 47 -1.495 -12.220 -6.284 1.00 16.66 O ATOM 709 CB LEU A 47 -3.504 -12.756 -8.630 1.00 16.66 C ATOM 710 CG LEU A 47 -3.102 -12.069 -9.939 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.595 -11.754 -9.938 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.463 -12.964 -11.136 1.00 16.66 C ATOM 0 H LEU A 47 -4.584 -10.560 -8.876 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.025 -12.104 -6.633 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.814 -13.569 -8.404 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.496 -13.197 -8.725 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.649 -11.130 -10.026 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.325 -11.266 -10.874 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.362 -11.092 -9.104 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.030 -12.680 -9.835 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.174 -12.467 -12.062 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.934 -13.914 -11.053 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.538 -13.147 -11.143 1.00 16.66 H new ATOM 724 N ILE A 48 -1.463 -10.402 -7.584 1.00 16.66 N ATOM 725 CA ILE A 48 -0.088 -10.087 -7.226 1.00 16.66 C ATOM 726 C ILE A 48 -0.050 -9.278 -5.953 1.00 16.66 C ATOM 727 O ILE A 48 -1.079 -8.859 -5.422 1.00 16.66 O ATOM 728 CB ILE A 48 0.610 -9.284 -8.327 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.361 -8.254 -8.883 1.00 25.00 C ATOM 730 CG2 ILE A 48 1.091 -10.199 -9.456 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.370 -7.025 -8.006 1.00 25.00 C ATOM 0 H ILE A 48 -1.898 -9.753 -8.240 1.00 16.66 H new ATOM 0 HA ILE A 48 0.433 -11.035 -7.090 1.00 16.66 H new ATOM 0 HB ILE A 48 1.481 -8.787 -7.898 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.074 -7.983 -9.899 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.363 -8.679 -8.937 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.583 -9.602 -10.224 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.795 -10.929 -9.057 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.238 -10.719 -9.892 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.068 -6.293 -8.412 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.679 -7.300 -6.997 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.630 -6.593 -7.974 1.00 25.00 H new ATOM 743 N ASP A 49 1.154 -9.089 -5.469 1.00 25.00 N ATOM 744 CA ASP A 49 1.373 -8.357 -4.248 1.00 25.00 C ATOM 745 C ASP A 49 2.825 -7.914 -4.188 1.00 25.00 C ATOM 746 O ASP A 49 3.366 -7.598 -3.127 1.00 25.00 O ATOM 747 CB ASP A 49 1.030 -9.278 -3.098 1.00 25.00 C ATOM 748 CG ASP A 49 1.296 -8.591 -1.763 1.00 25.00 C ATOM 749 OD1 ASP A 49 2.379 -8.770 -1.233 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.411 -7.899 -1.289 1.00 50.00 O ATOM 0 H ASP A 49 2.006 -9.437 -5.909 1.00 25.00 H new ATOM 0 HA ASP A 49 0.749 -7.465 -4.196 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.018 -9.571 -3.160 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.621 -10.191 -3.167 1.00 25.00 H new ATOM 756 N GLU A 50 3.430 -7.898 -5.365 1.00 16.66 N ATOM 757 CA GLU A 50 4.809 -7.501 -5.542 1.00 16.66 C ATOM 758 C GLU A 50 5.016 -7.285 -7.028 1.00 16.66 C ATOM 759 O GLU A 50 6.076 -7.580 -7.578 1.00 16.66 O ATOM 760 CB GLU A 50 5.752 -8.591 -5.020 1.00 50.00 C ATOM 761 CG GLU A 50 5.606 -9.865 -5.870 1.00 50.00 C ATOM 762 CD GLU A 50 6.748 -9.971 -6.879 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.861 -9.616 -6.528 1.00 50.00 O ATOM 764 OE2 GLU A 50 6.492 -10.407 -7.989 1.00 50.00 O ATOM 0 H GLU A 50 2.966 -8.165 -6.234 1.00 16.66 H new ATOM 0 HA GLU A 50 5.027 -6.591 -4.983 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.783 -8.238 -5.053 1.00 50.00 H new ATOM 0 HB3 GLU A 50 5.524 -8.812 -3.977 1.00 50.00 H new ATOM 0 HG2 GLU A 50 5.602 -10.742 -5.223 1.00 50.00 H new ATOM 0 HG3 GLU A 50 4.650 -9.852 -6.394 1.00 50.00 H new ATOM 772 N TYR A 51 3.964 -6.780 -7.675 1.00 16.66 N ATOM 773 CA TYR A 51 3.996 -6.540 -9.098 1.00 16.66 C ATOM 774 C TYR A 51 4.973 -5.456 -9.448 1.00 16.66 C ATOM 775 O TYR A 51 5.150 -4.481 -8.724 1.00 16.66 O ATOM 776 CB TYR A 51 2.630 -6.111 -9.621 1.00 16.66 C ATOM 777 CG TYR A 51 2.822 -5.595 -11.027 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.194 -4.259 -11.231 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.669 -6.452 -12.122 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.405 -3.780 -12.526 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.882 -5.971 -13.418 1.00 16.66 C ATOM 782 CZ TYR A 51 3.248 -4.638 -13.622 1.00 16.66 C ATOM 783 OH TYR A 51 3.445 -4.170 -14.903 1.00 16.66 O ATOM 0 H TYR A 51 3.083 -6.533 -7.225 1.00 16.66 H new ATOM 0 HA TYR A 51 4.296 -7.481 -9.558 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.936 -6.951 -9.613 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.202 -5.337 -8.984 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.318 -3.599 -10.385 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.387 -7.483 -11.967 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.689 -2.750 -12.682 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.763 -6.632 -14.264 1.00 16.66 H new ATOM 0 HH TYR A 51 3.296 -4.897 -15.543 1.00 16.66 H new ATOM 793 N VAL A 52 5.560 -5.634 -10.606 1.00 16.66 N ATOM 794 CA VAL A 52 6.493 -4.674 -11.145 1.00 16.66 C ATOM 795 C VAL A 52 6.211 -4.492 -12.615 1.00 16.66 C ATOM 796 O VAL A 52 5.588 -5.347 -13.242 1.00 16.66 O ATOM 797 CB VAL A 52 7.937 -5.109 -10.957 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.836 -3.913 -11.312 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.159 -5.550 -9.500 1.00 50.00 C ATOM 0 H VAL A 52 5.405 -6.448 -11.201 1.00 16.66 H new ATOM 0 HA VAL A 52 6.361 -3.736 -10.606 1.00 16.66 H new ATOM 0 HB VAL A 52 8.178 -5.954 -11.601 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.882 -4.194 -11.187 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.660 -3.620 -12.347 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.604 -3.076 -10.654 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.195 -5.861 -9.368 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.942 -4.717 -8.831 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.497 -6.384 -9.267 1.00 50.00 H new ATOM 809 N CYS A 53 6.667 -3.390 -13.168 1.00 16.66 N ATOM 810 CA CYS A 53 6.449 -3.131 -14.543 1.00 16.66 C ATOM 811 C CYS A 53 7.443 -3.881 -15.359 1.00 16.66 C ATOM 812 O CYS A 53 8.504 -4.274 -14.874 1.00 16.66 O ATOM 813 CB CYS A 53 6.541 -1.648 -14.852 1.00 16.66 C ATOM 814 SG CYS A 53 8.077 -0.877 -14.149 1.00 16.66 S ATOM 0 H CYS A 53 7.190 -2.668 -12.672 1.00 16.66 H new ATOM 0 HA CYS A 53 5.441 -3.463 -14.793 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.525 -1.502 -15.932 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.665 -1.140 -14.449 1.00 16.66 H new ATOM 0 HG CYS A 53 8.770 -1.782 -13.524 1.00 16.66 H new ATOM 819 N PRO A 54 7.120 -4.098 -16.574 1.00 16.66 N ATOM 820 CA PRO A 54 7.992 -4.837 -17.484 1.00 16.66 C ATOM 821 C PRO A 54 9.067 -3.931 -18.060 1.00 16.66 C ATOM 822 O PRO A 54 10.146 -4.386 -18.439 1.00 16.66 O ATOM 823 CB PRO A 54 6.989 -5.309 -18.503 1.00 16.66 C ATOM 824 CG PRO A 54 6.063 -4.170 -18.662 1.00 16.66 C ATOM 825 CD PRO A 54 5.875 -3.654 -17.249 1.00 16.66 C ATOM 0 HA PRO A 54 8.565 -5.650 -17.038 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.471 -5.564 -19.447 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.466 -6.202 -18.161 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.481 -3.404 -19.315 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.116 -4.483 -19.102 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.765 -2.570 -17.225 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.986 -4.075 -16.779 1.00 16.66 H new ATOM 833 N GLN A 55 8.776 -2.635 -18.074 1.00 16.66 N ATOM 834 CA GLN A 55 9.738 -1.655 -18.552 1.00 16.66 C ATOM 835 C GLN A 55 10.818 -1.473 -17.500 1.00 16.66 C ATOM 836 O GLN A 55 11.996 -1.314 -17.819 1.00 16.66 O ATOM 837 CB GLN A 55 9.058 -0.313 -18.833 1.00 16.66 C ATOM 838 CG GLN A 55 8.154 -0.439 -20.059 1.00 16.66 C ATOM 839 CD GLN A 55 7.613 0.933 -20.446 1.00 50.00 C ATOM 840 OE1 GLN A 55 6.986 1.082 -21.496 1.00 50.00 O ATOM 841 NE2 GLN A 55 7.819 1.951 -19.657 1.00 50.00 N ATOM 0 H GLN A 55 7.888 -2.243 -17.762 1.00 16.66 H new ATOM 0 HA GLN A 55 10.177 -2.014 -19.483 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.472 -0.003 -17.968 1.00 16.66 H new ATOM 0 HB3 GLN A 55 9.810 0.458 -19.001 1.00 16.66 H new ATOM 0 HG2 GLN A 55 8.712 -0.868 -20.891 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.329 -1.118 -19.845 1.00 16.66 H new ATOM 0 HE21 GLN A 55 8.338 1.826 -18.788 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.461 2.872 -19.909 1.00 50.00 H new ATOM 850 N CYS A 56 10.404 -1.509 -16.234 1.00 16.66 N ATOM 851 CA CYS A 56 11.344 -1.358 -15.136 1.00 16.66 C ATOM 852 C CYS A 56 12.026 -2.693 -14.841 1.00 16.66 C ATOM 853 O CYS A 56 13.114 -2.729 -14.267 1.00 16.66 O ATOM 854 CB CYS A 56 10.641 -0.846 -13.865 1.00 16.66 C ATOM 855 SG CYS A 56 8.802 -0.882 -14.038 1.00 16.66 S ATOM 0 H CYS A 56 9.433 -1.640 -15.950 1.00 16.66 H new ATOM 0 HA CYS A 56 12.092 -0.624 -15.435 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.938 -1.458 -13.013 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.967 0.173 -13.655 1.00 16.66 H new ATOM 0 HG CYS A 56 8.256 -0.924 -12.859 1.00 16.66 H new ATOM 860 N GLN A 57 11.376 -3.786 -15.227 1.00 16.66 N ATOM 861 CA GLN A 57 11.928 -5.115 -14.990 1.00 16.66 C ATOM 862 C GLN A 57 13.333 -5.228 -15.574 1.00 16.66 C ATOM 863 O GLN A 57 14.216 -5.835 -14.972 1.00 16.66 O ATOM 864 CB GLN A 57 11.023 -6.177 -15.620 1.00 25.00 C ATOM 865 CG GLN A 57 11.493 -7.570 -15.197 1.00 25.00 C ATOM 866 CD GLN A 57 10.674 -8.636 -15.915 1.00 50.00 C ATOM 867 OE1 GLN A 57 10.667 -8.692 -17.146 1.00 50.00 O ATOM 868 NE2 GLN A 57 9.979 -9.493 -15.218 1.00 50.00 N ATOM 0 H GLN A 57 10.473 -3.779 -15.702 1.00 16.66 H new ATOM 0 HA GLN A 57 11.983 -5.276 -13.913 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.990 -6.021 -15.308 1.00 25.00 H new ATOM 0 HB3 GLN A 57 11.045 -6.089 -16.706 1.00 25.00 H new ATOM 0 HG2 GLN A 57 12.550 -7.693 -15.431 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.390 -7.686 -14.118 1.00 25.00 H new ATOM 0 HE21 GLN A 57 9.985 -9.446 -14.199 1.00 50.00 H new ATOM 0 HE22 GLN A 57 9.430 -10.210 -15.692 1.00 50.00 H new ATOM 877 N SER A 58 13.536 -4.637 -16.746 1.00 25.00 N ATOM 878 CA SER A 58 14.843 -4.681 -17.391 1.00 25.00 C ATOM 879 C SER A 58 15.898 -4.042 -16.493 1.00 25.00 C ATOM 880 O SER A 58 17.038 -4.496 -16.435 1.00 25.00 O ATOM 881 CB SER A 58 14.793 -3.942 -18.728 1.00 50.00 C ATOM 882 OG SER A 58 16.019 -4.145 -19.423 1.00 50.00 O ATOM 0 H SER A 58 12.821 -4.127 -17.264 1.00 25.00 H new ATOM 0 HA SER A 58 15.109 -5.724 -17.566 1.00 25.00 H new ATOM 0 HB2 SER A 58 13.958 -4.305 -19.327 1.00 50.00 H new ATOM 0 HB3 SER A 58 14.627 -2.877 -18.562 1.00 50.00 H new ATOM 0 HG SER A 58 15.990 -3.674 -20.282 1.00 50.00 H new ATOM 888 N THR A 59 15.504 -2.983 -15.794 1.00 50.00 N ATOM 889 CA THR A 59 16.416 -2.280 -14.898 1.00 50.00 C ATOM 890 C THR A 59 16.858 -3.178 -13.744 1.00 50.00 C ATOM 891 O THR A 59 17.973 -3.051 -13.239 1.00 50.00 O ATOM 892 CB THR A 59 15.734 -1.029 -14.340 1.00 50.00 C ATOM 893 OG1 THR A 59 15.248 -0.237 -15.415 1.00 50.00 O ATOM 894 CG2 THR A 59 16.738 -0.219 -13.522 1.00 50.00 C ATOM 0 H THR A 59 14.562 -2.593 -15.830 1.00 50.00 H new ATOM 0 HA THR A 59 17.299 -1.995 -15.470 1.00 50.00 H new ATOM 0 HB THR A 59 14.902 -1.324 -13.700 1.00 50.00 H new ATOM 0 HG1 THR A 59 14.809 0.564 -15.059 1.00 50.00 H new ATOM 0 HG21 THR A 59 16.250 0.671 -13.126 1.00 50.00 H new ATOM 0 HG22 THR A 59 17.110 -0.827 -12.697 1.00 50.00 H new ATOM 0 HG23 THR A 59 17.572 0.077 -14.159 1.00 50.00 H new ATOM 902 N GLU A 60 15.970 -4.072 -13.320 1.00 50.00 N ATOM 903 CA GLU A 60 16.273 -4.971 -12.209 1.00 50.00 C ATOM 904 C GLU A 60 17.517 -5.810 -12.489 1.00 50.00 C ATOM 905 O GLU A 60 18.266 -6.141 -11.570 1.00 50.00 O ATOM 906 CB GLU A 60 15.084 -5.898 -11.949 1.00 50.00 C ATOM 907 CG GLU A 60 13.873 -5.069 -11.520 1.00 50.00 C ATOM 908 CD GLU A 60 12.697 -5.987 -11.206 1.00 50.00 C ATOM 909 OE1 GLU A 60 12.801 -7.169 -11.493 1.00 50.00 O ATOM 910 OE2 GLU A 60 11.711 -5.497 -10.683 1.00 50.00 O ATOM 0 H GLU A 60 15.042 -4.194 -13.724 1.00 50.00 H new ATOM 0 HA GLU A 60 16.466 -4.357 -11.329 1.00 50.00 H new ATOM 0 HB2 GLU A 60 14.849 -6.466 -12.849 1.00 50.00 H new ATOM 0 HB3 GLU A 60 15.336 -6.621 -11.173 1.00 50.00 H new ATOM 0 HG2 GLU A 60 14.123 -4.472 -10.643 1.00 50.00 H new ATOM 0 HG3 GLU A 60 13.600 -4.372 -12.313 1.00 50.00 H new ATOM 918 N ASP A 61 17.732 -6.164 -13.753 1.00 50.00 N ATOM 919 CA ASP A 61 18.895 -6.973 -14.109 1.00 50.00 C ATOM 920 C ASP A 61 20.175 -6.149 -14.008 1.00 50.00 C ATOM 921 O ASP A 61 20.129 -4.929 -13.867 1.00 50.00 O ATOM 922 CB ASP A 61 18.743 -7.523 -15.531 1.00 50.00 C ATOM 923 CG ASP A 61 18.788 -6.387 -16.550 1.00 50.00 C ATOM 924 OD1 ASP A 61 18.402 -6.623 -17.684 1.00 50.00 O ATOM 925 OD2 ASP A 61 19.209 -5.302 -16.186 1.00 50.00 O ATOM 0 H ASP A 61 17.129 -5.910 -14.535 1.00 50.00 H new ATOM 0 HA ASP A 61 18.959 -7.806 -13.409 1.00 50.00 H new ATOM 0 HB2 ASP A 61 19.540 -8.237 -15.738 1.00 50.00 H new ATOM 0 HB3 ASP A 61 17.800 -8.062 -15.620 1.00 50.00 H new ATOM 931 N ALA A 62 21.317 -6.826 -14.080 1.00 50.00 N ATOM 932 CA ALA A 62 22.605 -6.147 -13.994 1.00 50.00 C ATOM 933 C ALA A 62 23.102 -5.762 -15.385 1.00 50.00 C ATOM 934 O ALA A 62 22.738 -4.693 -15.848 1.00 0.00 O ATOM 935 CB ALA A 62 23.630 -7.060 -13.319 1.00 50.00 C ATOM 936 OXT ALA A 62 23.839 -6.542 -15.965 1.00 0.00 O ATOM 0 H ALA A 62 21.377 -7.838 -14.197 1.00 50.00 H new ATOM 0 HA ALA A 62 22.479 -5.240 -13.402 1.00 50.00 H new ATOM 0 HB1 ALA A 62 24.590 -6.547 -13.258 1.00 50.00 H new ATOM 0 HB2 ALA A 62 23.288 -7.311 -12.315 1.00 50.00 H new ATOM 0 HB3 ALA A 62 23.744 -7.974 -13.903 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 3.981 -3.400 -3.215 1.00 0.00 N ATOM 944 CA ALA B 1 3.275 -3.536 -4.520 1.00 0.00 C ATOM 945 C ALA B 1 2.237 -2.427 -4.650 1.00 0.00 C ATOM 946 O ALA B 1 1.183 -2.477 -4.016 1.00 0.00 O ATOM 947 CB ALA B 1 2.587 -4.908 -4.584 1.00 0.00 C ATOM 0 H1 ALA B 1 4.690 -4.155 -3.123 1.00 0.00 H new ATOM 0 H2 ALA B 1 4.453 -2.475 -3.171 1.00 0.00 H new ATOM 0 H3 ALA B 1 3.293 -3.475 -2.439 1.00 0.00 H new ATOM 0 HA ALA B 1 3.991 -3.455 -5.338 1.00 0.00 H new ATOM 0 HB1 ALA B 1 2.069 -5.011 -5.538 1.00 0.00 H new ATOM 0 HB2 ALA B 1 3.335 -5.695 -4.490 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.868 -4.993 -3.770 1.00 0.00 H new ATOM 954 N ARG B 2 2.535 -1.431 -5.479 1.00 0.00 N ATOM 955 CA ARG B 2 1.605 -0.328 -5.679 1.00 0.00 C ATOM 956 C ARG B 2 0.741 -0.566 -6.911 1.00 0.00 C ATOM 957 O ARG B 2 0.765 0.210 -7.867 1.00 0.00 O ATOM 958 CB ARG B 2 2.357 1.001 -5.800 1.00 0.00 C ATOM 959 CG ARG B 2 3.462 0.897 -6.851 1.00 0.00 C ATOM 960 CD ARG B 2 4.333 2.154 -6.776 1.00 0.00 C ATOM 961 NE ARG B 2 5.428 2.079 -7.740 1.00 0.00 N ATOM 962 CZ ARG B 2 6.705 2.038 -7.350 1.00 0.00 C ATOM 963 NH1 ARG B 2 7.009 2.030 -6.080 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.655 1.999 -8.241 1.00 0.00 N ATOM 0 H ARG B 2 3.400 -1.366 -6.015 1.00 0.00 H new ATOM 0 HA ARG B 2 0.952 -0.275 -4.808 1.00 0.00 H new ATOM 0 HB2 ARG B 2 1.662 1.795 -6.072 1.00 0.00 H new ATOM 0 HB3 ARG B 2 2.788 1.271 -4.836 1.00 0.00 H new ATOM 0 HG2 ARG B 2 4.067 0.007 -6.676 1.00 0.00 H new ATOM 0 HG3 ARG B 2 3.028 0.797 -7.846 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.725 3.037 -6.976 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.735 2.265 -5.769 1.00 0.00 H new ATOM 0 HE ARG B 2 5.212 2.057 -8.737 1.00 0.00 H new ATOM 0 HH11 ARG B 2 6.269 2.055 -5.378 1.00 0.00 H new ATOM 0 HH12 ARG B 2 7.986 1.999 -5.790 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.423 2.000 -9.234 1.00 0.00 H new ATOM 0 HH22 ARG B 2 8.631 1.968 -7.945 1.00 0.00 H new ATOM 977 N THR B 3 -0.045 -1.637 -6.865 1.00 0.00 N ATOM 978 CA THR B 3 -0.943 -1.962 -7.963 1.00 0.00 C ATOM 979 C THR B 3 -2.072 -0.943 -7.974 1.00 0.00 C ATOM 980 O THR B 3 -2.534 -0.515 -6.917 1.00 0.00 O ATOM 981 CB THR B 3 -1.520 -3.366 -7.772 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.450 -4.280 -7.580 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.336 -3.777 -9.008 1.00 0.00 C ATOM 0 H THR B 3 -0.077 -2.291 -6.083 1.00 0.00 H new ATOM 0 HA THR B 3 -0.399 -1.936 -8.907 1.00 0.00 H new ATOM 0 HB THR B 3 -2.177 -3.373 -6.902 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.450 -4.593 -6.651 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.741 -4.778 -8.860 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.154 -3.072 -9.155 1.00 0.00 H new ATOM 0 HG23 THR B 3 -1.692 -3.773 -9.887 1.00 0.00 H new HETATM 991 N M3L B 4 -2.507 -0.542 -9.156 1.00 0.00 N HETATM 992 CA M3L B 4 -3.571 0.443 -9.258 1.00 0.00 C HETATM 993 CB M3L B 4 -3.223 1.442 -10.367 1.00 0.00 C HETATM 994 CG M3L B 4 -3.005 2.857 -9.812 1.00 0.00 C HETATM 995 CD M3L B 4 -3.513 3.872 -10.837 1.00 0.00 C HETATM 996 CE M3L B 4 -2.788 3.655 -12.178 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.221 4.662 -13.212 1.00 0.00 N HETATM 998 C M3L B 4 -4.902 -0.246 -9.563 1.00 0.00 C HETATM 999 O M3L B 4 -5.029 -0.956 -10.562 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -4.688 4.823 -13.157 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -2.850 4.179 -14.589 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -2.560 5.974 -12.950 1.00 0.00 C HETATM 0 HM33 M3L B 4 -2.841 6.332 -11.960 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -1.478 5.852 -12.998 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -2.877 6.698 -13.701 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -1.770 4.046 -14.649 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -3.344 3.228 -14.786 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -3.167 4.913 -15.330 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -5.167 3.865 -13.360 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -4.979 5.172 -12.166 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -5.002 5.551 -13.905 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.535 2.978 -8.867 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -1.947 3.024 -9.608 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -1.711 3.729 -12.026 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -2.990 2.648 -12.543 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -4.589 3.762 -10.971 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -3.339 4.886 -10.477 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -2.322 1.112 -10.884 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -4.025 1.460 -11.105 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.670 0.972 -8.310 1.00 0.00 H new HETATM 0 H M3L B 4 -1.698 -0.485 -9.775 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.887 -0.034 -8.693 1.00 0.00 N ATOM 1023 CA GLN B 5 -7.204 -0.642 -8.869 1.00 0.00 C ATOM 1024 C GLN B 5 -8.172 0.345 -9.512 1.00 0.00 C ATOM 1025 O GLN B 5 -7.924 1.550 -9.534 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.758 -1.089 -7.515 1.00 0.00 C ATOM 1027 CG GLN B 5 -6.827 -2.136 -6.900 1.00 0.00 C ATOM 1028 CD GLN B 5 -5.562 -1.465 -6.377 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -5.632 -0.394 -5.773 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -4.404 -2.032 -6.574 1.00 0.00 N ATOM 0 H GLN B 5 -5.799 0.552 -7.862 1.00 0.00 H new ATOM 0 HA GLN B 5 -7.097 -1.507 -9.524 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.850 -0.232 -6.847 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -8.758 -1.505 -7.639 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -7.336 -2.655 -6.088 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -6.568 -2.888 -7.646 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -4.349 -2.919 -7.075 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -3.553 -1.588 -6.227 1.00 0.00 H new ATOM 1039 N THR B 6 -9.280 -0.179 -10.035 1.00 0.00 N ATOM 1040 CA THR B 6 -10.286 0.660 -10.681 1.00 0.00 C ATOM 1041 C THR B 6 -11.677 0.362 -10.128 1.00 0.00 C ATOM 1042 O THR B 6 -11.957 -0.754 -9.688 1.00 0.00 O ATOM 1043 CB THR B 6 -10.273 0.411 -12.193 1.00 0.00 C ATOM 1044 OG1 THR B 6 -11.115 1.360 -12.832 1.00 0.00 O ATOM 1045 CG2 THR B 6 -10.776 -1.005 -12.487 1.00 0.00 C ATOM 0 H THR B 6 -9.502 -1.174 -10.024 1.00 0.00 H new ATOM 0 HA THR B 6 -10.046 1.704 -10.477 1.00 0.00 H new ATOM 0 HB THR B 6 -9.256 0.514 -12.570 1.00 0.00 H new ATOM 0 HG1 THR B 6 -11.684 0.904 -13.486 1.00 0.00 H new ATOM 0 HG21 THR B 6 -10.766 -1.179 -13.563 1.00 0.00 H new ATOM 0 HG22 THR B 6 -10.128 -1.731 -11.996 1.00 0.00 H new ATOM 0 HG23 THR B 6 -11.793 -1.115 -12.112 1.00 0.00 H new ATOM 1053 N ALA B 7 -12.545 1.370 -10.156 1.00 0.00 N ATOM 1054 CA ALA B 7 -13.908 1.217 -9.659 1.00 0.00 C ATOM 1055 C ALA B 7 -14.839 2.207 -10.354 1.00 0.00 C ATOM 1056 O ALA B 7 -14.396 3.240 -10.857 1.00 0.00 O ATOM 1057 CB ALA B 7 -13.941 1.446 -8.145 1.00 0.00 C ATOM 0 H ALA B 7 -12.329 2.299 -10.517 1.00 0.00 H new ATOM 0 HA ALA B 7 -14.248 0.204 -9.875 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -14.962 1.330 -7.782 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -13.296 0.718 -7.653 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -13.589 2.453 -7.922 1.00 0.00 H new ATOM 1063 N ARG B 8 -16.130 1.885 -10.384 1.00 0.00 N ATOM 1064 CA ARG B 8 -17.110 2.756 -11.028 1.00 0.00 C ATOM 1065 C ARG B 8 -18.423 2.756 -10.246 1.00 0.00 C ATOM 1066 O ARG B 8 -19.464 3.167 -10.759 1.00 0.00 O ATOM 1067 CB ARG B 8 -17.354 2.280 -12.463 1.00 0.00 C ATOM 1068 CG ARG B 8 -18.009 3.397 -13.282 1.00 0.00 C ATOM 1069 CD ARG B 8 -18.112 2.961 -14.742 1.00 0.00 C ATOM 1070 NE ARG B 8 -19.050 1.852 -14.873 1.00 0.00 N ATOM 1071 CZ ARG B 8 -19.449 1.425 -16.065 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -18.999 2.001 -17.148 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -20.288 0.431 -16.157 1.00 0.00 N ATOM 0 H ARG B 8 -16.519 1.036 -9.974 1.00 0.00 H new ATOM 0 HA ARG B 8 -16.720 3.774 -11.045 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -16.410 1.986 -12.923 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -17.994 1.398 -12.458 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -19.000 3.620 -12.887 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -17.422 4.312 -13.205 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -18.441 3.799 -15.357 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -17.130 2.662 -15.110 1.00 0.00 H new ATOM 0 HE ARG B 8 -19.406 1.396 -14.033 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -18.342 2.778 -17.077 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -19.305 1.674 -18.064 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -20.639 -0.020 -15.312 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -20.593 0.105 -17.074 1.00 0.00 H new ATOM 1086 N LYS B 9 -18.366 2.293 -9.000 1.00 0.00 N ATOM 1087 CA LYS B 9 -19.554 2.241 -8.150 1.00 0.00 C ATOM 1088 C LYS B 9 -20.788 1.851 -8.960 1.00 0.00 C ATOM 1089 O LYS B 9 -21.904 2.272 -8.654 1.00 0.00 O ATOM 1090 CB LYS B 9 -19.788 3.594 -7.461 1.00 0.00 C ATOM 1091 CG LYS B 9 -20.087 4.682 -8.501 1.00 0.00 C ATOM 1092 CD LYS B 9 -20.431 5.999 -7.793 1.00 0.00 C ATOM 1093 CE LYS B 9 -19.144 6.717 -7.373 1.00 0.00 C ATOM 1094 NZ LYS B 9 -18.298 6.966 -8.574 1.00 0.00 N ATOM 0 H LYS B 9 -17.514 1.949 -8.557 1.00 0.00 H new ATOM 0 HA LYS B 9 -19.384 1.481 -7.387 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -20.620 3.513 -6.761 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -18.908 3.870 -6.880 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -19.224 4.823 -9.151 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -20.917 4.372 -9.136 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -21.014 6.637 -8.457 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -21.049 5.801 -6.918 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -19.385 7.660 -6.883 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -18.597 6.112 -6.649 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -17.748 7.838 -8.437 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -17.649 6.166 -8.713 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -18.906 7.068 -9.412 1.00 0.00 H new ATOM 1107 N SER B 10 -20.579 1.043 -9.997 1.00 0.00 N ATOM 1108 CA SER B 10 -21.680 0.601 -10.847 1.00 0.00 C ATOM 1109 C SER B 10 -21.433 -0.822 -11.342 1.00 0.00 C ATOM 1110 O SER B 10 -22.302 -1.687 -11.233 1.00 0.00 O ATOM 1111 CB SER B 10 -21.827 1.540 -12.043 1.00 0.00 C ATOM 1112 OG SER B 10 -22.681 0.942 -13.009 1.00 0.00 O ATOM 0 H SER B 10 -19.664 0.683 -10.267 1.00 0.00 H new ATOM 0 HA SER B 10 -22.598 0.617 -10.260 1.00 0.00 H new ATOM 0 HB2 SER B 10 -22.238 2.497 -11.720 1.00 0.00 H new ATOM 0 HB3 SER B 10 -20.850 1.744 -12.481 1.00 0.00 H new ATOM 0 HG SER B 10 -22.778 1.543 -13.777 1.00 0.00 H new ATOM 1118 N THR B 11 -20.243 -1.054 -11.885 1.00 0.00 N ATOM 1119 CA THR B 11 -19.890 -2.375 -12.393 1.00 0.00 C ATOM 1120 C THR B 11 -19.828 -3.389 -11.256 1.00 0.00 C ATOM 1121 O THR B 11 -20.231 -4.541 -11.414 1.00 0.00 O ATOM 1122 CB THR B 11 -18.537 -2.318 -13.107 1.00 0.00 C ATOM 1123 OG1 THR B 11 -18.218 -3.606 -13.616 1.00 0.00 O ATOM 1124 CG2 THR B 11 -17.453 -1.874 -12.122 1.00 0.00 C ATOM 0 H THR B 11 -19.511 -0.350 -11.984 1.00 0.00 H new ATOM 0 HA THR B 11 -20.659 -2.688 -13.100 1.00 0.00 H new ATOM 0 HB THR B 11 -18.590 -1.604 -13.929 1.00 0.00 H new ATOM 0 HG1 THR B 11 -17.353 -3.571 -14.075 1.00 0.00 H new ATOM 0 HG21 THR B 11 -16.491 -1.834 -12.633 1.00 0.00 H new ATOM 0 HG22 THR B 11 -17.698 -0.886 -11.733 1.00 0.00 H new ATOM 0 HG23 THR B 11 -17.397 -2.585 -11.298 1.00 0.00 H new ATOM 1132 N GLY B 12 -19.317 -2.952 -10.107 1.00 0.00 N ATOM 1133 CA GLY B 12 -19.203 -3.831 -8.948 1.00 0.00 C ATOM 1134 C GLY B 12 -20.512 -3.873 -8.167 1.00 0.00 C ATOM 1135 O GLY B 12 -21.499 -3.247 -8.557 1.00 0.00 O ATOM 0 H GLY B 12 -18.978 -2.002 -9.955 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -18.937 -4.837 -9.274 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -18.399 -3.483 -8.300 1.00 0.00 H new ATOM 1139 N GLY B 13 -20.514 -4.614 -7.063 1.00 0.00 N ATOM 1140 CA GLY B 13 -21.708 -4.729 -6.234 1.00 0.00 C ATOM 1141 C GLY B 13 -22.635 -5.817 -6.766 1.00 0.00 C ATOM 1142 O GLY B 13 -23.805 -5.885 -6.392 1.00 0.00 O ATOM 0 H GLY B 13 -19.708 -5.140 -6.724 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -21.422 -4.958 -5.207 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -22.235 -3.775 -6.213 1.00 0.00 H new ATOM 1146 N LYS B 14 -22.102 -6.662 -7.643 1.00 0.00 N ATOM 1147 CA LYS B 14 -22.889 -7.745 -8.226 1.00 0.00 C ATOM 1148 C LYS B 14 -24.033 -7.175 -9.058 1.00 0.00 C ATOM 1149 O LYS B 14 -25.187 -7.578 -8.910 1.00 0.00 O ATOM 1150 CB LYS B 14 -23.449 -8.643 -7.119 1.00 0.00 C ATOM 1151 CG LYS B 14 -23.947 -9.959 -7.724 1.00 0.00 C ATOM 1152 CD LYS B 14 -24.579 -10.818 -6.627 1.00 0.00 C ATOM 1153 CE LYS B 14 -24.972 -12.179 -7.205 1.00 0.00 C ATOM 1154 NZ LYS B 14 -26.133 -12.010 -8.125 1.00 0.00 N ATOM 0 H LYS B 14 -21.135 -6.619 -7.964 1.00 0.00 H new ATOM 0 HA LYS B 14 -22.242 -8.338 -8.872 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -22.678 -8.843 -6.375 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -24.265 -8.136 -6.605 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -24.676 -9.758 -8.509 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -23.119 -10.495 -8.188 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -23.876 -10.950 -5.804 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -25.457 -10.317 -6.219 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -24.129 -12.616 -7.741 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -25.229 -12.868 -6.400 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -26.529 -12.943 -8.359 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -26.862 -11.430 -7.662 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -25.819 -11.539 -8.997 1.00 0.00 H new ATOM 1167 N ALA B 15 -23.706 -6.229 -9.933 1.00 0.00 N ATOM 1168 CA ALA B 15 -24.712 -5.605 -10.786 1.00 0.00 C ATOM 1169 C ALA B 15 -24.925 -6.426 -12.053 1.00 0.00 C ATOM 1170 O ALA B 15 -24.872 -7.643 -11.963 1.00 0.00 O ATOM 1171 CB ALA B 15 -24.271 -4.189 -11.162 1.00 0.00 C ATOM 1172 OXT ALA B 15 -25.135 -5.828 -13.095 1.00 0.00 O ATOM 0 H ALA B 15 -22.758 -5.879 -10.070 1.00 0.00 H new ATOM 0 HA ALA B 15 -25.651 -5.559 -10.234 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -25.027 -3.730 -11.799 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -24.148 -3.594 -10.257 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -23.323 -4.233 -11.698 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.511 -1.197 -12.878 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -0.149 -0.381 -22.569 1.00 0.00 ZN