USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 672 hydrogens (15 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: A 86 GSH H32 : A 86 GSH O32 : A 86 GSH C3 :(short bond) USER MOD NoAdj-H: A 86 GSH H12 : A 86 GSH O12 : A 86 GSH C1 :(short bond) USER MOD Set 1.1: A 18 LYS NZ :NH3+ -179:sc= 2.21 (180deg=1.16) USER MOD Set 1.2: A 33 TYR OH : rot 90:sc= 0.65 USER MOD Set 2.1: A 1 MET CE :methyl 140:sc= -0.0346 (180deg=-2.7!) USER MOD Set 2.2: A 3 THR OG1 : rot 133:sc= 0.183 USER MOD Single : A 1 MET N :NH3+ 151:sc= 0.0144 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -141:sc= -0.62 USER MOD Single : A 23 LYS NZ :NH3+ -159:sc= -0.276 (180deg=-0.874) USER MOD Single : A 25 SER OG : rot -158:sc= 1.47 USER MOD Single : A 26 ASN : amide:sc=-0.00156 K(o=-0.0016,f=-0.76) USER MOD Single : A 32 GLN : amide:sc= -0.84 K(o=-0.84,f=-4.8!) USER MOD Single : A 34 GLN : amide:sc= -0.343 K(o=-0.34,f=-7.1!) USER MOD Single : A 35 TYR OH : rot 180:sc= -0.394 USER MOD Single : A 44 THR OG1 : rot 165:sc= 0.893 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.271 X(o=0.27,f=0) USER MOD Single : A 50 GLN : amide:sc=-0.00103 X(o=-0.001,f=-0.001) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 151:sc= 1.25 (180deg=-0.123) USER MOD Single : A 58 THR OG1 : rot -140:sc= 0.562 USER MOD Single : A 61 GLN : amide:sc= -1.6 X(o=-1.6,f=-1.5) USER MOD Single : A 66 GLN : amide:sc= -0.0413 X(o=-0.041,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 HIS : no HD1:sc= -2.58 K(o=-2.6,f=-5.5) USER MOD Single : A 72 TYR OH : rot 180:sc= 0.395 USER MOD Single : A 73 THR OG1 : rot 74:sc= 1.02 USER MOD Single : A 80 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.099) USER MOD Single : A 82 ASN : amide:sc= -1.61 K(o=-1.6,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.593 1.385 9.594 1.00 1.88 N ATOM 2 CA MET A 1 9.255 1.072 9.085 1.00 1.17 C ATOM 3 C MET A 1 8.696 2.346 8.448 1.00 1.05 C ATOM 4 O MET A 1 8.623 3.389 9.097 1.00 1.62 O ATOM 5 CB MET A 1 8.378 0.547 10.235 1.00 1.33 C ATOM 6 CG MET A 1 7.158 -0.276 9.791 1.00 1.79 C ATOM 7 SD MET A 1 6.024 0.502 8.616 1.00 3.72 S ATOM 8 CE MET A 1 4.556 -0.520 8.813 1.00 3.88 C ATOM 0 H1 MET A 1 10.803 0.779 10.413 1.00 1.88 H new ATOM 0 H2 MET A 1 11.297 1.215 8.848 1.00 1.88 H new ATOM 0 H3 MET A 1 10.630 2.383 9.884 1.00 1.88 H new ATOM 0 HA MET A 1 9.280 0.287 8.329 1.00 1.17 H new ATOM 0 HB2 MET A 1 8.994 -0.068 10.892 1.00 1.33 H new ATOM 0 HB3 MET A 1 8.031 1.395 10.825 1.00 1.33 H new ATOM 0 HG2 MET A 1 7.519 -1.205 9.349 1.00 1.79 H new ATOM 0 HG3 MET A 1 6.590 -0.546 10.681 1.00 1.79 H new ATOM 0 HE1 MET A 1 3.668 0.111 8.790 1.00 3.88 H new ATOM 0 HE2 MET A 1 4.506 -1.246 8.001 1.00 3.88 H new ATOM 0 HE3 MET A 1 4.604 -1.045 9.767 1.00 3.88 H new ATOM 20 N GLN A 2 8.304 2.297 7.181 1.00 0.70 N ATOM 21 CA GLN A 2 7.549 3.351 6.532 1.00 0.56 C ATOM 22 C GLN A 2 6.646 2.680 5.514 1.00 0.52 C ATOM 23 O GLN A 2 7.015 1.649 4.960 1.00 0.78 O ATOM 24 CB GLN A 2 8.494 4.359 5.880 1.00 0.65 C ATOM 25 CG GLN A 2 7.744 5.649 5.510 1.00 0.92 C ATOM 26 CD GLN A 2 8.669 6.681 4.884 1.00 1.41 C ATOM 27 OE1 GLN A 2 9.524 6.331 4.074 1.00 2.68 O ATOM 28 NE2 GLN A 2 8.506 7.947 5.243 1.00 1.70 N ATOM 0 H GLN A 2 8.508 1.507 6.568 1.00 0.70 H new ATOM 0 HA GLN A 2 6.949 3.912 7.248 1.00 0.56 H new ATOM 0 HB2 GLN A 2 9.312 4.591 6.562 1.00 0.65 H new ATOM 0 HB3 GLN A 2 8.939 3.922 4.986 1.00 0.65 H new ATOM 0 HG2 GLN A 2 6.938 5.414 4.815 1.00 0.92 H new ATOM 0 HG3 GLN A 2 7.282 6.070 6.403 1.00 0.92 H new ATOM 0 HE21 GLN A 2 7.784 8.197 5.919 1.00 1.70 H new ATOM 0 HE22 GLN A 2 9.102 8.671 4.843 1.00 1.70 H new ATOM 37 N THR A 3 5.462 3.235 5.313 1.00 0.60 N ATOM 38 CA THR A 3 4.423 2.652 4.490 1.00 0.64 C ATOM 39 C THR A 3 4.135 3.617 3.338 1.00 0.66 C ATOM 40 O THR A 3 3.547 4.673 3.552 1.00 1.05 O ATOM 41 CB THR A 3 3.238 2.404 5.429 1.00 0.72 C ATOM 42 OG1 THR A 3 3.678 1.617 6.514 1.00 0.90 O ATOM 43 CG2 THR A 3 2.071 1.690 4.767 1.00 0.96 C ATOM 0 H THR A 3 5.193 4.126 5.730 1.00 0.60 H new ATOM 0 HA THR A 3 4.689 1.703 4.024 1.00 0.64 H new ATOM 0 HB THR A 3 2.879 3.383 5.745 1.00 0.72 H new ATOM 0 HG1 THR A 3 3.357 2.008 7.353 1.00 0.90 H new ATOM 0 HG21 THR A 3 1.271 1.550 5.494 1.00 0.96 H new ATOM 0 HG22 THR A 3 1.704 2.289 3.934 1.00 0.96 H new ATOM 0 HG23 THR A 3 2.401 0.719 4.398 1.00 0.96 H new ATOM 51 N VAL A 4 4.585 3.313 2.125 1.00 0.52 N ATOM 52 CA VAL A 4 4.411 4.201 0.984 1.00 0.51 C ATOM 53 C VAL A 4 3.300 3.606 0.120 1.00 0.49 C ATOM 54 O VAL A 4 3.349 2.432 -0.235 1.00 0.69 O ATOM 55 CB VAL A 4 5.751 4.429 0.276 1.00 0.76 C ATOM 56 CG1 VAL A 4 5.601 5.556 -0.750 1.00 1.01 C ATOM 57 CG2 VAL A 4 6.806 4.862 1.306 1.00 0.94 C ATOM 0 H VAL A 4 5.079 2.447 1.907 1.00 0.52 H new ATOM 0 HA VAL A 4 4.096 5.204 1.272 1.00 0.51 H new ATOM 0 HB VAL A 4 6.055 3.505 -0.216 1.00 0.76 H new ATOM 0 HG11 VAL A 4 6.554 5.719 -1.254 1.00 1.01 H new ATOM 0 HG12 VAL A 4 4.844 5.281 -1.485 1.00 1.01 H new ATOM 0 HG13 VAL A 4 5.298 6.472 -0.243 1.00 1.01 H new ATOM 0 HG21 VAL A 4 7.760 5.024 0.804 1.00 0.94 H new ATOM 0 HG22 VAL A 4 6.487 5.787 1.787 1.00 0.94 H new ATOM 0 HG23 VAL A 4 6.921 4.082 2.059 1.00 0.94 H new ATOM 67 N ILE A 5 2.246 4.377 -0.132 1.00 0.50 N ATOM 68 CA ILE A 5 0.941 3.879 -0.534 1.00 0.59 C ATOM 69 C ILE A 5 0.709 4.349 -1.966 1.00 0.60 C ATOM 70 O ILE A 5 0.306 5.486 -2.190 1.00 0.95 O ATOM 71 CB ILE A 5 -0.095 4.366 0.504 1.00 0.88 C ATOM 72 CG1 ILE A 5 0.359 3.967 1.918 1.00 1.14 C ATOM 73 CG2 ILE A 5 -1.558 3.995 0.189 1.00 1.15 C ATOM 74 CD1 ILE A 5 -0.757 4.024 2.963 1.00 1.55 C ATOM 0 H ILE A 5 2.281 5.394 -0.059 1.00 0.50 H new ATOM 0 HA ILE A 5 0.856 2.792 -0.544 1.00 0.59 H new ATOM 0 HB ILE A 5 -0.117 5.454 0.446 1.00 0.88 H new ATOM 0 HG12 ILE A 5 0.764 2.956 1.888 1.00 1.14 H new ATOM 0 HG13 ILE A 5 1.169 4.626 2.229 1.00 1.14 H new ATOM 0 HG21 ILE A 5 -2.208 4.380 0.974 1.00 1.15 H new ATOM 0 HG22 ILE A 5 -1.846 4.431 -0.767 1.00 1.15 H new ATOM 0 HG23 ILE A 5 -1.655 2.911 0.137 1.00 1.15 H new ATOM 0 HD11 ILE A 5 -0.361 3.729 3.935 1.00 1.55 H new ATOM 0 HD12 ILE A 5 -1.148 5.040 3.023 1.00 1.55 H new ATOM 0 HD13 ILE A 5 -1.559 3.343 2.677 1.00 1.55 H new ATOM 86 N PHE A 6 1.023 3.501 -2.939 1.00 0.60 N ATOM 87 CA PHE A 6 1.011 3.855 -4.345 1.00 0.64 C ATOM 88 C PHE A 6 -0.355 3.551 -4.946 1.00 0.78 C ATOM 89 O PHE A 6 -0.742 2.386 -5.039 1.00 1.11 O ATOM 90 CB PHE A 6 2.115 3.084 -5.082 1.00 0.86 C ATOM 91 CG PHE A 6 3.386 3.881 -5.295 1.00 1.11 C ATOM 92 CD1 PHE A 6 4.117 4.342 -4.185 1.00 2.08 C ATOM 93 CD2 PHE A 6 3.863 4.128 -6.596 1.00 1.33 C ATOM 94 CE1 PHE A 6 5.325 5.036 -4.377 1.00 2.50 C ATOM 95 CE2 PHE A 6 5.054 4.847 -6.786 1.00 1.74 C ATOM 96 CZ PHE A 6 5.793 5.287 -5.677 1.00 2.11 C ATOM 0 H PHE A 6 1.297 2.534 -2.765 1.00 0.60 H new ATOM 0 HA PHE A 6 1.202 4.923 -4.452 1.00 0.64 H new ATOM 0 HB2 PHE A 6 2.354 2.183 -4.517 1.00 0.86 H new ATOM 0 HB3 PHE A 6 1.734 2.761 -6.051 1.00 0.86 H new ATOM 0 HD1 PHE A 6 3.750 4.163 -3.185 1.00 2.08 H new ATOM 0 HD2 PHE A 6 3.312 3.764 -7.450 1.00 1.33 H new ATOM 0 HE1 PHE A 6 5.893 5.376 -3.524 1.00 2.50 H new ATOM 0 HE2 PHE A 6 5.401 5.061 -7.786 1.00 1.74 H new ATOM 0 HZ PHE A 6 6.722 5.819 -5.823 1.00 2.11 H new ATOM 106 N GLY A 7 -1.043 4.586 -5.427 1.00 0.88 N ATOM 107 CA GLY A 7 -2.212 4.414 -6.275 1.00 1.32 C ATOM 108 C GLY A 7 -3.428 4.016 -5.451 1.00 1.40 C ATOM 109 O GLY A 7 -3.301 3.561 -4.316 1.00 2.90 O ATOM 0 H GLY A 7 -0.804 5.560 -5.239 1.00 0.88 H new ATOM 0 HA2 GLY A 7 -2.418 5.341 -6.810 1.00 1.32 H new ATOM 0 HA3 GLY A 7 -2.012 3.651 -7.027 1.00 1.32 H new ATOM 113 N ARG A 8 -4.621 4.272 -5.985 1.00 1.21 N ATOM 114 CA ARG A 8 -5.894 4.089 -5.305 1.00 2.00 C ATOM 115 C ARG A 8 -7.020 4.495 -6.252 1.00 1.49 C ATOM 116 O ARG A 8 -6.815 4.519 -7.463 1.00 2.39 O ATOM 117 CB ARG A 8 -5.936 4.925 -4.018 1.00 3.66 C ATOM 118 CG ARG A 8 -6.579 4.144 -2.876 1.00 5.31 C ATOM 119 CD ARG A 8 -6.412 4.971 -1.612 1.00 6.97 C ATOM 120 NE ARG A 8 -7.368 6.096 -1.581 1.00 7.70 N ATOM 121 CZ ARG A 8 -7.219 7.289 -0.989 1.00 8.79 C ATOM 122 NH1 ARG A 8 -6.042 7.655 -0.491 1.00 9.31 N ATOM 123 NH2 ARG A 8 -8.230 8.142 -0.896 1.00 9.68 N ATOM 0 H ARG A 8 -4.727 4.625 -6.936 1.00 1.21 H new ATOM 0 HA ARG A 8 -6.017 3.042 -5.026 1.00 2.00 H new ATOM 0 HB2 ARG A 8 -4.924 5.218 -3.738 1.00 3.66 H new ATOM 0 HB3 ARG A 8 -6.496 5.843 -4.195 1.00 3.66 H new ATOM 0 HG2 ARG A 8 -7.634 3.964 -3.080 1.00 5.31 H new ATOM 0 HG3 ARG A 8 -6.105 3.169 -2.763 1.00 5.31 H new ATOM 0 HD2 ARG A 8 -6.562 4.338 -0.737 1.00 6.97 H new ATOM 0 HD3 ARG A 8 -5.393 5.354 -1.557 1.00 6.97 H new ATOM 0 HE ARG A 8 -8.250 5.947 -2.070 1.00 7.70 H new ATOM 0 HH11 ARG A 8 -5.242 7.026 -0.558 1.00 9.31 H new ATOM 0 HH12 ARG A 8 -5.939 8.565 -0.042 1.00 9.31 H new ATOM 0 HH21 ARG A 8 -9.143 7.895 -1.279 1.00 9.68 H new ATOM 0 HH22 ARG A 8 -8.095 9.045 -0.441 1.00 9.68 H new ATOM 137 N SER A 9 -8.179 4.869 -5.712 1.00 1.77 N ATOM 138 CA SER A 9 -9.250 5.483 -6.475 1.00 2.28 C ATOM 139 C SER A 9 -9.843 4.506 -7.489 1.00 2.07 C ATOM 140 O SER A 9 -9.366 3.383 -7.658 1.00 2.62 O ATOM 141 CB SER A 9 -8.762 6.812 -7.076 1.00 3.32 C ATOM 142 OG SER A 9 -8.016 7.522 -6.091 1.00 3.61 O ATOM 0 H SER A 9 -8.397 4.751 -4.723 1.00 1.77 H new ATOM 0 HA SER A 9 -10.082 5.730 -5.816 1.00 2.28 H new ATOM 0 HB2 SER A 9 -8.143 6.623 -7.953 1.00 3.32 H new ATOM 0 HB3 SER A 9 -9.611 7.409 -7.408 1.00 3.32 H new ATOM 0 HG SER A 9 -7.700 8.370 -6.468 1.00 3.61 H new ATOM 148 N GLY A 10 -10.951 4.902 -8.106 1.00 2.48 N ATOM 149 CA GLY A 10 -11.701 4.050 -9.008 1.00 2.81 C ATOM 150 C GLY A 10 -12.323 2.849 -8.294 1.00 2.49 C ATOM 151 O GLY A 10 -12.791 1.924 -8.956 1.00 3.40 O ATOM 0 H GLY A 10 -11.353 5.832 -7.990 1.00 2.48 H new ATOM 0 HA2 GLY A 10 -12.489 4.634 -9.484 1.00 2.81 H new ATOM 0 HA3 GLY A 10 -11.042 3.696 -9.801 1.00 2.81 H new ATOM 155 N CYS A 11 -12.312 2.812 -6.958 1.00 1.85 N ATOM 156 CA CYS A 11 -12.505 1.559 -6.239 1.00 1.67 C ATOM 157 C CYS A 11 -12.646 1.812 -4.736 1.00 1.57 C ATOM 158 O CYS A 11 -11.684 2.298 -4.145 1.00 1.64 O ATOM 159 CB CYS A 11 -11.265 0.686 -6.449 1.00 2.14 C ATOM 160 SG CYS A 11 -11.495 -0.962 -5.772 1.00 1.97 S ATOM 0 H CYS A 11 -12.173 3.628 -6.362 1.00 1.85 H new ATOM 0 HA CYS A 11 -13.408 1.076 -6.612 1.00 1.67 H new ATOM 0 HB2 CYS A 11 -11.045 0.615 -7.514 1.00 2.14 H new ATOM 0 HB3 CYS A 11 -10.403 1.157 -5.976 1.00 2.14 H new ATOM 165 N PRO A 12 -13.778 1.500 -4.088 1.00 1.57 N ATOM 166 CA PRO A 12 -13.963 1.805 -2.675 1.00 1.59 C ATOM 167 C PRO A 12 -13.075 0.920 -1.795 1.00 1.42 C ATOM 168 O PRO A 12 -12.340 1.426 -0.948 1.00 1.47 O ATOM 169 CB PRO A 12 -15.457 1.626 -2.390 1.00 1.81 C ATOM 170 CG PRO A 12 -15.957 0.722 -3.516 1.00 1.84 C ATOM 171 CD PRO A 12 -14.989 0.954 -4.676 1.00 1.74 C ATOM 0 HA PRO A 12 -13.660 2.825 -2.439 1.00 1.59 H new ATOM 0 HB2 PRO A 12 -15.623 1.172 -1.413 1.00 1.81 H new ATOM 0 HB3 PRO A 12 -15.978 2.583 -2.389 1.00 1.81 H new ATOM 0 HG2 PRO A 12 -15.960 -0.324 -3.209 1.00 1.84 H new ATOM 0 HG3 PRO A 12 -16.979 0.974 -3.799 1.00 1.84 H new ATOM 0 HD2 PRO A 12 -14.781 0.022 -5.202 1.00 1.74 H new ATOM 0 HD3 PRO A 12 -15.413 1.644 -5.405 1.00 1.74 H new ATOM 179 N TYR A 13 -13.122 -0.400 -1.996 1.00 1.29 N ATOM 180 CA TYR A 13 -12.394 -1.373 -1.180 1.00 1.20 C ATOM 181 C TYR A 13 -10.894 -1.065 -1.115 1.00 1.03 C ATOM 182 O TYR A 13 -10.235 -1.333 -0.110 1.00 1.11 O ATOM 183 CB TYR A 13 -12.642 -2.774 -1.749 1.00 1.29 C ATOM 184 CG TYR A 13 -11.975 -3.928 -1.020 1.00 1.42 C ATOM 185 CD1 TYR A 13 -12.094 -4.070 0.377 1.00 2.13 C ATOM 186 CD2 TYR A 13 -11.292 -4.909 -1.760 1.00 2.89 C ATOM 187 CE1 TYR A 13 -11.505 -5.169 1.028 1.00 2.44 C ATOM 188 CE2 TYR A 13 -10.677 -5.986 -1.104 1.00 3.42 C ATOM 189 CZ TYR A 13 -10.800 -6.130 0.285 1.00 2.60 C ATOM 190 OH TYR A 13 -10.342 -7.259 0.894 1.00 3.25 O ATOM 0 H TYR A 13 -13.674 -0.827 -2.740 1.00 1.29 H new ATOM 0 HA TYR A 13 -12.763 -1.317 -0.156 1.00 1.20 H new ATOM 0 HB2 TYR A 13 -13.717 -2.953 -1.760 1.00 1.29 H new ATOM 0 HB3 TYR A 13 -12.307 -2.786 -2.786 1.00 1.29 H new ATOM 0 HD1 TYR A 13 -12.639 -3.333 0.949 1.00 2.13 H new ATOM 0 HD2 TYR A 13 -11.241 -4.833 -2.836 1.00 2.89 H new ATOM 0 HE1 TYR A 13 -11.595 -5.274 2.099 1.00 2.44 H new ATOM 0 HE2 TYR A 13 -10.107 -6.707 -1.671 1.00 3.42 H new ATOM 0 HH TYR A 13 -9.877 -7.819 0.238 1.00 3.25 H new ATOM 200 N SER A 14 -10.367 -0.454 -2.176 1.00 0.99 N ATOM 201 CA SER A 14 -8.960 -0.110 -2.292 1.00 0.98 C ATOM 202 C SER A 14 -8.625 0.899 -1.196 1.00 0.82 C ATOM 203 O SER A 14 -7.611 0.776 -0.505 1.00 0.84 O ATOM 204 CB SER A 14 -8.752 0.523 -3.670 1.00 1.23 C ATOM 205 OG SER A 14 -7.618 1.360 -3.723 1.00 1.59 O ATOM 0 H SER A 14 -10.919 -0.182 -2.989 1.00 0.99 H new ATOM 0 HA SER A 14 -8.319 -0.985 -2.185 1.00 0.98 H new ATOM 0 HB2 SER A 14 -8.650 -0.266 -4.415 1.00 1.23 H new ATOM 0 HB3 SER A 14 -9.637 1.101 -3.936 1.00 1.23 H new ATOM 0 HG SER A 14 -7.819 2.149 -4.268 1.00 1.59 H new ATOM 211 N VAL A 15 -9.500 1.892 -1.021 1.00 0.73 N ATOM 212 CA VAL A 15 -9.307 2.930 -0.028 1.00 0.68 C ATOM 213 C VAL A 15 -9.075 2.304 1.338 1.00 0.47 C ATOM 214 O VAL A 15 -8.238 2.798 2.084 1.00 0.47 O ATOM 215 CB VAL A 15 -10.476 3.929 -0.004 1.00 0.83 C ATOM 216 CG1 VAL A 15 -10.105 5.116 0.891 1.00 0.95 C ATOM 217 CG2 VAL A 15 -10.816 4.452 -1.405 1.00 1.02 C ATOM 0 H VAL A 15 -10.357 1.992 -1.566 1.00 0.73 H new ATOM 0 HA VAL A 15 -8.421 3.502 -0.302 1.00 0.68 H new ATOM 0 HB VAL A 15 -11.351 3.406 0.383 1.00 0.83 H new ATOM 0 HG11 VAL A 15 -10.930 5.828 0.912 1.00 0.95 H new ATOM 0 HG12 VAL A 15 -9.906 4.761 1.902 1.00 0.95 H new ATOM 0 HG13 VAL A 15 -9.214 5.605 0.496 1.00 0.95 H new ATOM 0 HG21 VAL A 15 -11.647 5.154 -1.339 1.00 1.02 H new ATOM 0 HG22 VAL A 15 -9.947 4.957 -1.826 1.00 1.02 H new ATOM 0 HG23 VAL A 15 -11.096 3.617 -2.047 1.00 1.02 H new ATOM 227 N ARG A 16 -9.761 1.201 1.647 1.00 0.45 N ATOM 228 CA ARG A 16 -9.643 0.569 2.950 1.00 0.42 C ATOM 229 C ARG A 16 -8.186 0.252 3.305 1.00 0.36 C ATOM 230 O ARG A 16 -7.820 0.265 4.475 1.00 0.40 O ATOM 231 CB ARG A 16 -10.551 -0.667 3.054 1.00 0.62 C ATOM 232 CG ARG A 16 -10.980 -0.847 4.517 1.00 1.19 C ATOM 233 CD ARG A 16 -12.132 -1.840 4.705 1.00 1.53 C ATOM 234 NE ARG A 16 -11.683 -3.187 5.097 1.00 2.39 N ATOM 235 CZ ARG A 16 -12.399 -4.018 5.879 1.00 3.19 C ATOM 236 NH1 ARG A 16 -13.644 -3.700 6.236 1.00 3.79 N ATOM 237 NH2 ARG A 16 -11.861 -5.159 6.313 1.00 4.40 N ATOM 0 H ARG A 16 -10.403 0.732 1.008 1.00 0.45 H new ATOM 0 HA ARG A 16 -9.990 1.286 3.694 1.00 0.42 H new ATOM 0 HB2 ARG A 16 -11.427 -0.546 2.416 1.00 0.62 H new ATOM 0 HB3 ARG A 16 -10.022 -1.554 2.704 1.00 0.62 H new ATOM 0 HG2 ARG A 16 -10.122 -1.185 5.099 1.00 1.19 H new ATOM 0 HG3 ARG A 16 -11.277 0.121 4.921 1.00 1.19 H new ATOM 0 HD2 ARG A 16 -12.813 -1.456 5.465 1.00 1.53 H new ATOM 0 HD3 ARG A 16 -12.698 -1.909 3.776 1.00 1.53 H new ATOM 0 HE ARG A 16 -10.777 -3.509 4.756 1.00 2.39 H new ATOM 0 HH11 ARG A 16 -14.058 -2.824 5.917 1.00 3.79 H new ATOM 0 HH12 ARG A 16 -14.182 -4.333 6.828 1.00 3.79 H new ATOM 0 HH21 ARG A 16 -10.906 -5.404 6.053 1.00 4.40 H new ATOM 0 HH22 ARG A 16 -12.405 -5.787 6.905 1.00 4.40 H new ATOM 251 N ALA A 17 -7.339 -0.029 2.314 1.00 0.37 N ATOM 252 CA ALA A 17 -5.923 -0.248 2.570 1.00 0.40 C ATOM 253 C ALA A 17 -5.257 1.041 3.063 1.00 0.41 C ATOM 254 O ALA A 17 -4.529 1.037 4.050 1.00 0.47 O ATOM 255 CB ALA A 17 -5.241 -0.768 1.307 1.00 0.45 C ATOM 0 H ALA A 17 -7.611 -0.109 1.334 1.00 0.37 H new ATOM 0 HA ALA A 17 -5.818 -0.997 3.354 1.00 0.40 H new ATOM 0 HB1 ALA A 17 -4.182 -0.930 1.506 1.00 0.45 H new ATOM 0 HB2 ALA A 17 -5.701 -1.709 1.006 1.00 0.45 H new ATOM 0 HB3 ALA A 17 -5.352 -0.037 0.506 1.00 0.45 H new ATOM 261 N LYS A 18 -5.484 2.157 2.368 1.00 0.41 N ATOM 262 CA LYS A 18 -4.851 3.421 2.726 1.00 0.57 C ATOM 263 C LYS A 18 -5.379 3.811 4.108 1.00 0.52 C ATOM 264 O LYS A 18 -4.636 4.259 4.977 1.00 0.55 O ATOM 265 CB LYS A 18 -5.198 4.494 1.682 1.00 0.75 C ATOM 266 CG LYS A 18 -4.848 5.930 2.128 1.00 1.13 C ATOM 267 CD LYS A 18 -6.089 6.720 2.575 1.00 1.44 C ATOM 268 CE LYS A 18 -5.846 8.233 2.708 1.00 1.50 C ATOM 269 NZ LYS A 18 -5.347 8.636 4.033 1.00 2.50 N ATOM 0 H LYS A 18 -6.100 2.208 1.557 1.00 0.41 H new ATOM 0 HA LYS A 18 -3.765 3.328 2.749 1.00 0.57 H new ATOM 0 HB2 LYS A 18 -4.669 4.272 0.756 1.00 0.75 H new ATOM 0 HB3 LYS A 18 -6.264 4.441 1.460 1.00 0.75 H new ATOM 0 HG2 LYS A 18 -4.131 5.889 2.948 1.00 1.13 H new ATOM 0 HG3 LYS A 18 -4.362 6.455 1.306 1.00 1.13 H new ATOM 0 HD2 LYS A 18 -6.893 6.552 1.858 1.00 1.44 H new ATOM 0 HD3 LYS A 18 -6.430 6.330 3.534 1.00 1.44 H new ATOM 0 HE2 LYS A 18 -5.129 8.545 1.949 1.00 1.50 H new ATOM 0 HE3 LYS A 18 -6.777 8.761 2.504 1.00 1.50 H new ATOM 0 HZ1 LYS A 18 -5.222 9.668 4.058 1.00 2.50 H new ATOM 0 HZ2 LYS A 18 -6.032 8.353 4.763 1.00 2.50 H new ATOM 0 HZ3 LYS A 18 -4.434 8.172 4.216 1.00 2.50 H new ATOM 283 N ASP A 19 -6.687 3.648 4.278 1.00 0.48 N ATOM 284 CA ASP A 19 -7.392 3.874 5.519 1.00 0.49 C ATOM 285 C ASP A 19 -6.731 3.073 6.636 1.00 0.45 C ATOM 286 O ASP A 19 -6.458 3.623 7.693 1.00 0.51 O ATOM 287 CB ASP A 19 -8.857 3.489 5.324 1.00 0.57 C ATOM 288 CG ASP A 19 -9.727 3.924 6.475 1.00 0.89 C ATOM 289 OD1 ASP A 19 -10.147 5.101 6.483 1.00 2.03 O ATOM 290 OD2 ASP A 19 -10.124 3.040 7.256 1.00 1.65 O ATOM 0 H ASP A 19 -7.301 3.343 3.523 1.00 0.48 H new ATOM 0 HA ASP A 19 -7.349 4.925 5.805 1.00 0.49 H new ATOM 0 HB2 ASP A 19 -9.228 3.938 4.403 1.00 0.57 H new ATOM 0 HB3 ASP A 19 -8.932 2.408 5.204 1.00 0.57 H new ATOM 295 N LEU A 20 -6.423 1.795 6.401 1.00 0.43 N ATOM 296 CA LEU A 20 -5.822 0.930 7.413 1.00 0.43 C ATOM 297 C LEU A 20 -4.528 1.602 7.915 1.00 0.41 C ATOM 298 O LEU A 20 -4.359 1.843 9.111 1.00 0.48 O ATOM 299 CB LEU A 20 -5.561 -0.477 6.847 1.00 0.47 C ATOM 300 CG LEU A 20 -5.087 -1.458 7.934 1.00 0.60 C ATOM 301 CD1 LEU A 20 -6.326 -2.075 8.599 1.00 1.98 C ATOM 302 CD2 LEU A 20 -4.226 -2.584 7.356 1.00 1.79 C ATOM 0 H LEU A 20 -6.584 1.334 5.505 1.00 0.43 H new ATOM 0 HA LEU A 20 -6.504 0.800 8.253 1.00 0.43 H new ATOM 0 HB2 LEU A 20 -6.473 -0.858 6.388 1.00 0.47 H new ATOM 0 HB3 LEU A 20 -4.809 -0.417 6.060 1.00 0.47 H new ATOM 0 HG LEU A 20 -4.478 -0.907 8.651 1.00 0.60 H new ATOM 0 HD11 LEU A 20 -6.013 -2.775 9.374 1.00 1.98 H new ATOM 0 HD12 LEU A 20 -6.930 -1.285 9.046 1.00 1.98 H new ATOM 0 HD13 LEU A 20 -6.916 -2.603 7.850 1.00 1.98 H new ATOM 0 HD21 LEU A 20 -3.914 -3.252 8.159 1.00 1.79 H new ATOM 0 HD22 LEU A 20 -4.805 -3.144 6.622 1.00 1.79 H new ATOM 0 HD23 LEU A 20 -3.345 -2.158 6.875 1.00 1.79 H new ATOM 314 N ALA A 21 -3.632 1.978 6.992 1.00 0.42 N ATOM 315 CA ALA A 21 -2.441 2.749 7.352 1.00 0.49 C ATOM 316 C ALA A 21 -2.816 4.011 8.129 1.00 0.55 C ATOM 317 O ALA A 21 -2.140 4.354 9.095 1.00 0.64 O ATOM 318 CB ALA A 21 -1.644 3.139 6.106 1.00 0.60 C ATOM 0 H ALA A 21 -3.711 1.761 5.998 1.00 0.42 H new ATOM 0 HA ALA A 21 -1.823 2.113 7.986 1.00 0.49 H new ATOM 0 HB1 ALA A 21 -0.764 3.711 6.401 1.00 0.60 H new ATOM 0 HB2 ALA A 21 -1.331 2.238 5.578 1.00 0.60 H new ATOM 0 HB3 ALA A 21 -2.268 3.746 5.450 1.00 0.60 H new ATOM 324 N GLU A 22 -3.860 4.727 7.708 1.00 0.62 N ATOM 325 CA GLU A 22 -4.258 5.975 8.339 1.00 0.81 C ATOM 326 C GLU A 22 -4.604 5.711 9.818 1.00 0.86 C ATOM 327 O GLU A 22 -4.201 6.477 10.695 1.00 1.07 O ATOM 328 CB GLU A 22 -5.396 6.628 7.541 1.00 0.91 C ATOM 329 CG GLU A 22 -5.930 7.912 8.180 1.00 1.16 C ATOM 330 CD GLU A 22 -7.019 8.543 7.349 1.00 1.54 C ATOM 331 OE1 GLU A 22 -7.020 8.346 6.115 1.00 2.56 O ATOM 332 OE2 GLU A 22 -7.850 9.260 7.937 1.00 2.21 O ATOM 0 H GLU A 22 -4.449 4.454 6.921 1.00 0.62 H new ATOM 0 HA GLU A 22 -3.437 6.692 8.332 1.00 0.81 H new ATOM 0 HB2 GLU A 22 -5.042 6.852 6.535 1.00 0.91 H new ATOM 0 HB3 GLU A 22 -6.214 5.915 7.439 1.00 0.91 H new ATOM 0 HG2 GLU A 22 -6.316 7.689 9.175 1.00 1.16 H new ATOM 0 HG3 GLU A 22 -5.112 8.622 8.306 1.00 1.16 H new ATOM 339 N LYS A 23 -5.326 4.624 10.116 1.00 0.82 N ATOM 340 CA LYS A 23 -5.670 4.281 11.498 1.00 0.88 C ATOM 341 C LYS A 23 -4.384 4.086 12.269 1.00 0.73 C ATOM 342 O LYS A 23 -4.172 4.729 13.299 1.00 0.82 O ATOM 343 CB LYS A 23 -6.505 2.993 11.649 1.00 1.14 C ATOM 344 CG LYS A 23 -7.434 2.657 10.497 1.00 1.97 C ATOM 345 CD LYS A 23 -8.323 3.836 10.093 1.00 3.28 C ATOM 346 CE LYS A 23 -9.676 3.907 10.818 1.00 4.00 C ATOM 347 NZ LYS A 23 -10.350 2.594 10.940 1.00 4.92 N ATOM 0 H LYS A 23 -5.682 3.969 9.419 1.00 0.82 H new ATOM 0 HA LYS A 23 -6.281 5.101 11.875 1.00 0.88 H new ATOM 0 HB2 LYS A 23 -5.821 2.156 11.793 1.00 1.14 H new ATOM 0 HB3 LYS A 23 -7.102 3.076 12.557 1.00 1.14 H new ATOM 0 HG2 LYS A 23 -6.842 2.342 9.638 1.00 1.97 H new ATOM 0 HG3 LYS A 23 -8.063 1.812 10.777 1.00 1.97 H new ATOM 0 HD2 LYS A 23 -7.779 4.762 10.279 1.00 3.28 H new ATOM 0 HD3 LYS A 23 -8.505 3.783 9.020 1.00 3.28 H new ATOM 0 HE2 LYS A 23 -9.524 4.323 11.814 1.00 4.00 H new ATOM 0 HE3 LYS A 23 -10.331 4.594 10.282 1.00 4.00 H new ATOM 0 HZ1 LYS A 23 -11.367 2.739 11.099 1.00 4.92 H new ATOM 0 HZ2 LYS A 23 -10.211 2.050 10.065 1.00 4.92 H new ATOM 0 HZ3 LYS A 23 -9.946 2.069 11.742 1.00 4.92 H new ATOM 361 N LEU A 24 -3.542 3.199 11.740 1.00 0.62 N ATOM 362 CA LEU A 24 -2.261 2.887 12.323 1.00 0.63 C ATOM 363 C LEU A 24 -1.502 4.184 12.575 1.00 0.78 C ATOM 364 O LEU A 24 -0.893 4.327 13.626 1.00 0.96 O ATOM 365 CB LEU A 24 -1.484 1.924 11.410 1.00 0.69 C ATOM 366 CG LEU A 24 -2.044 0.492 11.416 1.00 0.74 C ATOM 367 CD1 LEU A 24 -1.488 -0.292 10.220 1.00 0.89 C ATOM 368 CD2 LEU A 24 -1.682 -0.249 12.710 1.00 0.94 C ATOM 0 H LEU A 24 -3.743 2.678 10.886 1.00 0.62 H new ATOM 0 HA LEU A 24 -2.393 2.380 13.279 1.00 0.63 H new ATOM 0 HB2 LEU A 24 -1.501 2.309 10.390 1.00 0.69 H new ATOM 0 HB3 LEU A 24 -0.441 1.900 11.724 1.00 0.69 H new ATOM 0 HG LEU A 24 -3.130 0.563 11.348 1.00 0.74 H new ATOM 0 HD11 LEU A 24 -1.889 -1.305 10.231 1.00 0.89 H new ATOM 0 HD12 LEU A 24 -1.779 0.203 9.294 1.00 0.89 H new ATOM 0 HD13 LEU A 24 -0.401 -0.332 10.285 1.00 0.89 H new ATOM 0 HD21 LEU A 24 -2.094 -1.258 12.679 1.00 0.94 H new ATOM 0 HD22 LEU A 24 -0.598 -0.303 12.807 1.00 0.94 H new ATOM 0 HD23 LEU A 24 -2.097 0.286 13.564 1.00 0.94 H new ATOM 380 N SER A 25 -1.545 5.162 11.671 1.00 0.89 N ATOM 381 CA SER A 25 -0.695 6.342 11.873 1.00 1.04 C ATOM 382 C SER A 25 -1.234 7.249 12.975 1.00 1.21 C ATOM 383 O SER A 25 -0.462 7.973 13.595 1.00 1.44 O ATOM 384 CB SER A 25 -0.404 7.089 10.574 1.00 0.99 C ATOM 385 OG SER A 25 -1.488 6.948 9.690 1.00 2.55 O ATOM 0 H SER A 25 -2.126 5.169 10.832 1.00 0.89 H new ATOM 0 HA SER A 25 0.272 5.977 12.220 1.00 1.04 H new ATOM 0 HB2 SER A 25 -0.228 8.144 10.782 1.00 0.99 H new ATOM 0 HB3 SER A 25 0.504 6.699 10.115 1.00 0.99 H new ATOM 0 HG SER A 25 -1.183 7.100 8.771 1.00 2.55 H new ATOM 391 N ASN A 26 -2.535 7.185 13.257 1.00 1.21 N ATOM 392 CA ASN A 26 -3.104 7.872 14.410 1.00 1.37 C ATOM 393 C ASN A 26 -2.734 7.149 15.700 1.00 1.32 C ATOM 394 O ASN A 26 -2.743 7.753 16.769 1.00 1.69 O ATOM 395 CB ASN A 26 -4.632 7.988 14.302 1.00 1.48 C ATOM 396 CG ASN A 26 -5.132 8.682 13.044 1.00 1.71 C ATOM 397 OD1 ASN A 26 -4.364 9.243 12.268 1.00 1.91 O ATOM 398 ND2 ASN A 26 -6.441 8.674 12.835 1.00 2.54 N ATOM 0 H ASN A 26 -3.213 6.664 12.701 1.00 1.21 H new ATOM 0 HA ASN A 26 -2.686 8.878 14.427 1.00 1.37 H new ATOM 0 HB2 ASN A 26 -5.062 6.987 14.343 1.00 1.48 H new ATOM 0 HB3 ASN A 26 -5.003 8.531 15.171 1.00 1.48 H new ATOM 0 HD21 ASN A 26 -6.829 9.141 12.015 1.00 2.54 H new ATOM 0 HD22 ASN A 26 -7.060 8.201 13.494 1.00 2.54 H new ATOM 405 N GLU A 27 -2.480 5.844 15.637 1.00 1.11 N ATOM 406 CA GLU A 27 -2.187 5.031 16.804 1.00 1.30 C ATOM 407 C GLU A 27 -0.704 5.083 17.156 1.00 1.55 C ATOM 408 O GLU A 27 -0.344 5.364 18.298 1.00 2.15 O ATOM 409 CB GLU A 27 -2.615 3.596 16.511 1.00 1.41 C ATOM 410 CG GLU A 27 -4.142 3.501 16.475 1.00 1.89 C ATOM 411 CD GLU A 27 -4.625 2.186 15.909 1.00 2.00 C ATOM 412 OE1 GLU A 27 -3.880 1.190 15.994 1.00 2.81 O ATOM 413 OE2 GLU A 27 -5.783 2.162 15.440 1.00 2.92 O ATOM 0 H GLU A 27 -2.473 5.320 14.762 1.00 1.11 H new ATOM 0 HA GLU A 27 -2.736 5.419 17.661 1.00 1.30 H new ATOM 0 HB2 GLU A 27 -2.200 3.272 15.557 1.00 1.41 H new ATOM 0 HB3 GLU A 27 -2.219 2.927 17.275 1.00 1.41 H new ATOM 0 HG2 GLU A 27 -4.535 3.625 17.484 1.00 1.89 H new ATOM 0 HG3 GLU A 27 -4.540 4.320 15.875 1.00 1.89 H new ATOM 420 N ARG A 28 0.150 4.753 16.194 1.00 1.23 N ATOM 421 CA ARG A 28 1.589 4.676 16.365 1.00 1.38 C ATOM 422 C ARG A 28 2.246 5.889 15.713 1.00 1.49 C ATOM 423 O ARG A 28 1.601 6.664 15.003 1.00 1.68 O ATOM 424 CB ARG A 28 2.162 3.370 15.782 1.00 1.20 C ATOM 425 CG ARG A 28 1.138 2.314 15.358 1.00 1.46 C ATOM 426 CD ARG A 28 1.864 1.018 14.996 1.00 1.44 C ATOM 427 NE ARG A 28 2.239 0.279 16.210 1.00 2.17 N ATOM 428 CZ ARG A 28 3.424 -0.302 16.444 1.00 3.38 C ATOM 429 NH1 ARG A 28 4.519 0.086 15.789 1.00 4.46 N ATOM 430 NH2 ARG A 28 3.492 -1.290 17.333 1.00 4.38 N ATOM 0 H ARG A 28 -0.153 4.526 15.247 1.00 1.23 H new ATOM 0 HA ARG A 28 1.808 4.676 17.433 1.00 1.38 H new ATOM 0 HB2 ARG A 28 2.774 3.621 14.916 1.00 1.20 H new ATOM 0 HB3 ARG A 28 2.826 2.926 16.524 1.00 1.20 H new ATOM 0 HG2 ARG A 28 0.430 2.133 16.167 1.00 1.46 H new ATOM 0 HG3 ARG A 28 0.563 2.672 14.504 1.00 1.46 H new ATOM 0 HD2 ARG A 28 1.222 0.398 14.370 1.00 1.44 H new ATOM 0 HD3 ARG A 28 2.756 1.245 14.412 1.00 1.44 H new ATOM 0 HE ARG A 28 1.533 0.201 16.942 1.00 2.17 H new ATOM 0 HH11 ARG A 28 4.462 0.835 15.099 1.00 4.46 H new ATOM 0 HH12 ARG A 28 5.414 -0.366 15.978 1.00 4.46 H new ATOM 0 HH21 ARG A 28 2.651 -1.594 17.823 1.00 4.38 H new ATOM 0 HH22 ARG A 28 4.385 -1.744 17.524 1.00 4.38 H new ATOM 444 N ASP A 29 3.544 6.018 15.958 1.00 1.69 N ATOM 445 CA ASP A 29 4.383 7.115 15.501 1.00 2.10 C ATOM 446 C ASP A 29 5.803 6.662 15.162 1.00 1.61 C ATOM 447 O ASP A 29 6.628 7.485 14.781 1.00 2.42 O ATOM 448 CB ASP A 29 4.455 8.170 16.606 1.00 2.81 C ATOM 449 CG ASP A 29 5.415 7.803 17.719 1.00 3.29 C ATOM 450 OD1 ASP A 29 5.473 6.617 18.116 1.00 3.79 O ATOM 451 OD2 ASP A 29 6.078 8.731 18.231 1.00 4.31 O ATOM 0 H ASP A 29 4.062 5.330 16.505 1.00 1.69 H new ATOM 0 HA ASP A 29 3.937 7.518 14.591 1.00 2.10 H new ATOM 0 HB2 ASP A 29 4.760 9.122 16.171 1.00 2.81 H new ATOM 0 HB3 ASP A 29 3.460 8.315 17.026 1.00 2.81 H new ATOM 456 N ASP A 30 6.115 5.378 15.341 1.00 0.95 N ATOM 457 CA ASP A 30 7.462 4.865 15.144 1.00 1.44 C ATOM 458 C ASP A 30 7.631 4.579 13.658 1.00 1.49 C ATOM 459 O ASP A 30 8.663 4.896 13.064 1.00 1.92 O ATOM 460 CB ASP A 30 7.692 3.604 15.987 1.00 2.06 C ATOM 461 CG ASP A 30 6.883 2.430 15.481 1.00 2.50 C ATOM 462 OD1 ASP A 30 5.636 2.538 15.509 1.00 3.35 O ATOM 463 OD2 ASP A 30 7.508 1.436 15.061 1.00 3.26 O ATOM 0 H ASP A 30 5.439 4.669 15.626 1.00 0.95 H new ATOM 0 HA ASP A 30 8.202 5.597 15.468 1.00 1.44 H new ATOM 0 HB2 ASP A 30 8.751 3.347 15.974 1.00 2.06 H new ATOM 0 HB3 ASP A 30 7.426 3.808 17.024 1.00 2.06 H new ATOM 468 N PHE A 31 6.603 4.005 13.040 1.00 1.18 N ATOM 469 CA PHE A 31 6.412 4.042 11.625 1.00 0.95 C ATOM 470 C PHE A 31 5.715 5.344 11.239 1.00 1.01 C ATOM 471 O PHE A 31 5.170 6.046 12.090 1.00 1.51 O ATOM 472 CB PHE A 31 5.612 2.800 11.241 1.00 0.73 C ATOM 473 CG PHE A 31 4.126 2.974 10.984 1.00 0.72 C ATOM 474 CD1 PHE A 31 3.302 3.401 12.033 1.00 2.56 C ATOM 475 CD2 PHE A 31 3.613 2.911 9.675 1.00 1.68 C ATOM 476 CE1 PHE A 31 1.957 3.711 11.791 1.00 3.02 C ATOM 477 CE2 PHE A 31 2.261 3.200 9.432 1.00 1.83 C ATOM 478 CZ PHE A 31 1.432 3.608 10.490 1.00 1.92 C ATOM 0 H PHE A 31 5.873 3.494 13.536 1.00 1.18 H new ATOM 0 HA PHE A 31 7.357 4.027 11.082 1.00 0.95 H new ATOM 0 HB2 PHE A 31 6.061 2.375 10.343 1.00 0.73 H new ATOM 0 HB3 PHE A 31 5.732 2.064 12.036 1.00 0.73 H new ATOM 0 HD1 PHE A 31 3.704 3.492 13.031 1.00 2.56 H new ATOM 0 HD2 PHE A 31 4.261 2.640 8.855 1.00 1.68 H new ATOM 0 HE1 PHE A 31 1.322 4.030 12.605 1.00 3.02 H new ATOM 0 HE2 PHE A 31 1.859 3.109 8.434 1.00 1.83 H new ATOM 0 HZ PHE A 31 0.394 3.842 10.305 1.00 1.92 H new ATOM 488 N GLN A 32 5.731 5.644 9.946 1.00 0.81 N ATOM 489 CA GLN A 32 5.016 6.741 9.324 1.00 0.79 C ATOM 490 C GLN A 32 4.536 6.211 7.975 1.00 0.60 C ATOM 491 O GLN A 32 5.009 5.155 7.542 1.00 0.67 O ATOM 492 CB GLN A 32 5.979 7.932 9.165 1.00 1.00 C ATOM 493 CG GLN A 32 6.453 8.546 10.499 1.00 1.44 C ATOM 494 CD GLN A 32 5.367 9.194 11.363 1.00 2.14 C ATOM 495 OE1 GLN A 32 4.176 8.912 11.253 1.00 3.33 O ATOM 496 NE2 GLN A 32 5.741 10.134 12.219 1.00 2.97 N ATOM 0 H GLN A 32 6.271 5.099 9.274 1.00 0.81 H new ATOM 0 HA GLN A 32 4.167 7.090 9.913 1.00 0.79 H new ATOM 0 HB2 GLN A 32 6.851 7.606 8.598 1.00 1.00 H new ATOM 0 HB3 GLN A 32 5.487 8.706 8.576 1.00 1.00 H new ATOM 0 HG2 GLN A 32 6.937 7.764 11.084 1.00 1.44 H new ATOM 0 HG3 GLN A 32 7.212 9.297 10.281 1.00 1.44 H new ATOM 0 HE21 GLN A 32 6.728 10.373 12.315 1.00 2.97 H new ATOM 0 HE22 GLN A 32 5.042 10.619 12.782 1.00 2.97 H new ATOM 505 N TYR A 33 3.624 6.899 7.289 1.00 0.61 N ATOM 506 CA TYR A 33 3.246 6.512 5.938 1.00 0.56 C ATOM 507 C TYR A 33 3.276 7.726 5.016 1.00 0.54 C ATOM 508 O TYR A 33 3.432 8.861 5.465 1.00 0.75 O ATOM 509 CB TYR A 33 1.882 5.794 5.929 1.00 0.67 C ATOM 510 CG TYR A 33 0.648 6.653 5.757 1.00 0.68 C ATOM 511 CD1 TYR A 33 0.064 7.252 6.881 1.00 2.06 C ATOM 512 CD2 TYR A 33 0.025 6.767 4.501 1.00 1.53 C ATOM 513 CE1 TYR A 33 -1.202 7.841 6.770 1.00 2.21 C ATOM 514 CE2 TYR A 33 -1.277 7.284 4.409 1.00 1.47 C ATOM 515 CZ TYR A 33 -1.907 7.764 5.563 1.00 1.02 C ATOM 516 OH TYR A 33 -3.184 8.230 5.511 1.00 1.45 O ATOM 0 H TYR A 33 3.138 7.721 7.647 1.00 0.61 H new ATOM 0 HA TYR A 33 3.973 5.796 5.556 1.00 0.56 H new ATOM 0 HB2 TYR A 33 1.894 5.056 5.127 1.00 0.67 H new ATOM 0 HB3 TYR A 33 1.783 5.245 6.865 1.00 0.67 H new ATOM 0 HD1 TYR A 33 0.586 7.260 7.826 1.00 2.06 H new ATOM 0 HD2 TYR A 33 0.548 6.457 3.608 1.00 1.53 H new ATOM 0 HE1 TYR A 33 -1.634 8.355 7.616 1.00 2.21 H new ATOM 0 HE2 TYR A 33 -1.787 7.311 3.458 1.00 1.47 H new ATOM 0 HH TYR A 33 -3.176 9.178 5.262 1.00 1.45 H new ATOM 526 N GLN A 34 3.159 7.499 3.714 1.00 0.63 N ATOM 527 CA GLN A 34 2.989 8.533 2.715 1.00 0.67 C ATOM 528 C GLN A 34 2.084 7.966 1.639 1.00 0.67 C ATOM 529 O GLN A 34 2.208 6.797 1.283 1.00 0.69 O ATOM 530 CB GLN A 34 4.364 8.923 2.174 1.00 0.75 C ATOM 531 CG GLN A 34 4.418 9.665 0.832 1.00 1.30 C ATOM 532 CD GLN A 34 3.660 10.987 0.780 1.00 2.50 C ATOM 533 OE1 GLN A 34 2.637 11.157 1.438 1.00 4.06 O ATOM 534 NE2 GLN A 34 4.146 11.931 -0.010 1.00 2.82 N ATOM 0 H GLN A 34 3.181 6.560 3.317 1.00 0.63 H new ATOM 0 HA GLN A 34 2.533 9.436 3.120 1.00 0.67 H new ATOM 0 HB2 GLN A 34 4.854 9.546 2.922 1.00 0.75 H new ATOM 0 HB3 GLN A 34 4.957 8.014 2.079 1.00 0.75 H new ATOM 0 HG2 GLN A 34 5.462 9.855 0.584 1.00 1.30 H new ATOM 0 HG3 GLN A 34 4.021 9.008 0.058 1.00 1.30 H new ATOM 0 HE21 GLN A 34 4.998 11.760 -0.544 1.00 2.82 H new ATOM 0 HE22 GLN A 34 3.669 12.829 -0.085 1.00 2.82 H new ATOM 543 N TYR A 35 1.172 8.786 1.133 1.00 0.85 N ATOM 544 CA TYR A 35 0.276 8.411 0.058 1.00 0.89 C ATOM 545 C TYR A 35 0.777 9.044 -1.228 1.00 0.92 C ATOM 546 O TYR A 35 1.145 10.215 -1.229 1.00 1.05 O ATOM 547 CB TYR A 35 -1.172 8.763 0.420 1.00 0.95 C ATOM 548 CG TYR A 35 -2.213 8.310 -0.586 1.00 0.97 C ATOM 549 CD1 TYR A 35 -2.149 7.028 -1.150 1.00 1.58 C ATOM 550 CD2 TYR A 35 -3.156 9.230 -1.079 1.00 2.34 C ATOM 551 CE1 TYR A 35 -2.867 6.713 -2.308 1.00 1.55 C ATOM 552 CE2 TYR A 35 -3.938 8.885 -2.194 1.00 2.38 C ATOM 553 CZ TYR A 35 -3.716 7.673 -2.863 1.00 1.04 C ATOM 554 OH TYR A 35 -4.290 7.474 -4.080 1.00 1.53 O ATOM 0 H TYR A 35 1.036 9.741 1.465 1.00 0.85 H new ATOM 0 HA TYR A 35 0.271 7.332 -0.098 1.00 0.89 H new ATOM 0 HB2 TYR A 35 -1.407 8.320 1.388 1.00 0.95 H new ATOM 0 HB3 TYR A 35 -1.249 9.844 0.538 1.00 0.95 H new ATOM 0 HD1 TYR A 35 -1.536 6.272 -0.683 1.00 1.58 H new ATOM 0 HD2 TYR A 35 -3.278 10.193 -0.605 1.00 2.34 H new ATOM 0 HE1 TYR A 35 -2.766 5.741 -2.767 1.00 1.55 H new ATOM 0 HE2 TYR A 35 -4.712 9.555 -2.537 1.00 2.38 H new ATOM 0 HH TYR A 35 -4.850 8.245 -4.307 1.00 1.53 H new ATOM 564 N VAL A 36 0.856 8.242 -2.285 1.00 0.89 N ATOM 565 CA VAL A 36 1.493 8.580 -3.540 1.00 0.93 C ATOM 566 C VAL A 36 0.466 8.416 -4.659 1.00 0.93 C ATOM 567 O VAL A 36 -0.061 7.322 -4.894 1.00 0.99 O ATOM 568 CB VAL A 36 2.740 7.703 -3.738 1.00 0.90 C ATOM 569 CG1 VAL A 36 3.315 7.923 -5.145 1.00 1.04 C ATOM 570 CG2 VAL A 36 3.803 8.058 -2.695 1.00 0.99 C ATOM 0 H VAL A 36 0.460 7.302 -2.284 1.00 0.89 H new ATOM 0 HA VAL A 36 1.835 9.615 -3.547 1.00 0.93 H new ATOM 0 HB VAL A 36 2.455 6.657 -3.621 1.00 0.90 H new ATOM 0 HG11 VAL A 36 4.198 7.299 -5.279 1.00 1.04 H new ATOM 0 HG12 VAL A 36 2.566 7.656 -5.890 1.00 1.04 H new ATOM 0 HG13 VAL A 36 3.590 8.971 -5.266 1.00 1.04 H new ATOM 0 HG21 VAL A 36 4.682 7.431 -2.844 1.00 0.99 H new ATOM 0 HG22 VAL A 36 4.082 9.106 -2.802 1.00 0.99 H new ATOM 0 HG23 VAL A 36 3.402 7.890 -1.695 1.00 0.99 H new ATOM 580 N ASP A 37 0.167 9.516 -5.344 1.00 1.10 N ATOM 581 CA ASP A 37 -0.752 9.533 -6.463 1.00 1.23 C ATOM 582 C ASP A 37 0.021 9.146 -7.713 1.00 1.17 C ATOM 583 O ASP A 37 0.658 9.990 -8.341 1.00 1.26 O ATOM 584 CB ASP A 37 -1.370 10.922 -6.649 1.00 1.46 C ATOM 585 CG ASP A 37 -2.260 11.326 -5.508 1.00 2.13 C ATOM 586 OD1 ASP A 37 -3.381 10.789 -5.391 1.00 2.30 O ATOM 587 OD2 ASP A 37 -1.871 12.263 -4.779 1.00 3.36 O ATOM 0 H ASP A 37 0.565 10.430 -5.129 1.00 1.10 H new ATOM 0 HA ASP A 37 -1.564 8.830 -6.275 1.00 1.23 H new ATOM 0 HB2 ASP A 37 -0.572 11.657 -6.758 1.00 1.46 H new ATOM 0 HB3 ASP A 37 -1.946 10.937 -7.574 1.00 1.46 H new ATOM 592 N ILE A 38 -0.095 7.890 -8.138 1.00 1.14 N ATOM 593 CA ILE A 38 0.549 7.399 -9.345 1.00 1.11 C ATOM 594 C ILE A 38 0.265 8.264 -10.573 1.00 1.13 C ATOM 595 O ILE A 38 0.993 8.170 -11.559 1.00 1.01 O ATOM 596 CB ILE A 38 0.146 5.946 -9.621 1.00 1.20 C ATOM 597 CG1 ILE A 38 -1.361 5.794 -9.905 1.00 1.37 C ATOM 598 CG2 ILE A 38 0.621 5.044 -8.478 1.00 1.31 C ATOM 599 CD1 ILE A 38 -1.668 4.444 -10.552 1.00 1.50 C ATOM 0 H ILE A 38 -0.643 7.183 -7.648 1.00 1.14 H new ATOM 0 HA ILE A 38 1.622 7.452 -9.161 1.00 1.11 H new ATOM 0 HB ILE A 38 0.645 5.625 -10.535 1.00 1.20 H new ATOM 0 HG12 ILE A 38 -1.921 5.890 -8.975 1.00 1.37 H new ATOM 0 HG13 ILE A 38 -1.693 6.599 -10.561 1.00 1.37 H new ATOM 0 HG21 ILE A 38 0.330 4.014 -8.683 1.00 1.31 H new ATOM 0 HG22 ILE A 38 1.706 5.105 -8.393 1.00 1.31 H new ATOM 0 HG23 ILE A 38 0.165 5.371 -7.543 1.00 1.31 H new ATOM 0 HD11 ILE A 38 -2.739 4.366 -10.740 1.00 1.50 H new ATOM 0 HD12 ILE A 38 -1.127 4.361 -11.494 1.00 1.50 H new ATOM 0 HD13 ILE A 38 -1.358 3.641 -9.883 1.00 1.50 H new ATOM 611 N ARG A 39 -0.774 9.105 -10.552 1.00 1.46 N ATOM 612 CA ARG A 39 -1.150 9.877 -11.721 1.00 1.55 C ATOM 613 C ARG A 39 -0.144 10.993 -11.966 1.00 1.62 C ATOM 614 O ARG A 39 0.073 11.397 -13.107 1.00 2.25 O ATOM 615 CB ARG A 39 -2.568 10.445 -11.578 1.00 2.20 C ATOM 616 CG ARG A 39 -2.742 11.295 -10.310 1.00 3.66 C ATOM 617 CD ARG A 39 -3.927 12.254 -10.415 1.00 4.48 C ATOM 618 NE ARG A 39 -5.189 11.506 -10.442 1.00 4.68 N ATOM 619 CZ ARG A 39 -6.125 11.461 -9.486 1.00 5.37 C ATOM 620 NH1 ARG A 39 -6.113 12.311 -8.459 1.00 5.99 N ATOM 621 NH2 ARG A 39 -7.069 10.528 -9.581 1.00 5.91 N ATOM 0 H ARG A 39 -1.364 9.262 -9.735 1.00 1.46 H new ATOM 0 HA ARG A 39 -1.145 9.210 -12.583 1.00 1.55 H new ATOM 0 HB2 ARG A 39 -2.801 11.053 -12.452 1.00 2.20 H new ATOM 0 HB3 ARG A 39 -3.284 9.623 -11.561 1.00 2.20 H new ATOM 0 HG2 ARG A 39 -2.883 10.639 -9.451 1.00 3.66 H new ATOM 0 HG3 ARG A 39 -1.831 11.865 -10.129 1.00 3.66 H new ATOM 0 HD2 ARG A 39 -3.922 12.942 -9.569 1.00 4.48 H new ATOM 0 HD3 ARG A 39 -3.835 12.858 -11.318 1.00 4.48 H new ATOM 0 HE ARG A 39 -5.374 10.959 -11.283 1.00 4.68 H new ATOM 0 HH11 ARG A 39 -5.379 13.016 -8.389 1.00 5.99 H new ATOM 0 HH12 ARG A 39 -6.838 12.256 -7.743 1.00 5.99 H new ATOM 0 HH21 ARG A 39 -7.064 9.875 -10.365 1.00 5.91 H new ATOM 0 HH22 ARG A 39 -7.798 10.465 -8.870 1.00 5.91 H new ATOM 635 N ALA A 40 0.492 11.433 -10.886 1.00 1.56 N ATOM 636 CA ALA A 40 1.543 12.425 -10.908 1.00 1.74 C ATOM 637 C ALA A 40 2.747 11.840 -11.635 1.00 1.54 C ATOM 638 O ALA A 40 3.290 12.448 -12.562 1.00 1.76 O ATOM 639 CB ALA A 40 1.892 12.839 -9.475 1.00 1.98 C ATOM 0 H ALA A 40 0.279 11.095 -9.947 1.00 1.56 H new ATOM 0 HA ALA A 40 1.217 13.320 -11.438 1.00 1.74 H new ATOM 0 HB1 ALA A 40 2.685 13.587 -9.495 1.00 1.98 H new ATOM 0 HB2 ALA A 40 1.009 13.259 -8.992 1.00 1.98 H new ATOM 0 HB3 ALA A 40 2.231 11.966 -8.916 1.00 1.98 H new ATOM 645 N GLU A 41 3.103 10.620 -11.242 1.00 1.27 N ATOM 646 CA GLU A 41 4.308 9.956 -11.685 1.00 1.43 C ATOM 647 C GLU A 41 4.088 9.518 -13.140 1.00 1.35 C ATOM 648 O GLU A 41 4.783 9.983 -14.042 1.00 1.74 O ATOM 649 CB GLU A 41 4.616 8.758 -10.762 1.00 1.54 C ATOM 650 CG GLU A 41 4.303 8.913 -9.258 1.00 1.82 C ATOM 651 CD GLU A 41 5.268 9.817 -8.530 1.00 2.13 C ATOM 652 OE1 GLU A 41 5.451 10.975 -8.948 1.00 2.88 O ATOM 653 OE2 GLU A 41 5.877 9.350 -7.544 1.00 3.12 O ATOM 0 H GLU A 41 2.546 10.062 -10.595 1.00 1.27 H new ATOM 0 HA GLU A 41 5.169 10.623 -11.637 1.00 1.43 H new ATOM 0 HB2 GLU A 41 4.061 7.897 -11.133 1.00 1.54 H new ATOM 0 HB3 GLU A 41 5.675 8.521 -10.862 1.00 1.54 H new ATOM 0 HG2 GLU A 41 3.293 9.307 -9.144 1.00 1.82 H new ATOM 0 HG3 GLU A 41 4.316 7.929 -8.789 1.00 1.82 H new ATOM 660 N GLY A 42 3.080 8.676 -13.378 1.00 1.11 N ATOM 661 CA GLY A 42 2.795 8.054 -14.664 1.00 1.19 C ATOM 662 C GLY A 42 3.206 6.592 -14.622 1.00 1.14 C ATOM 663 O GLY A 42 4.334 6.268 -14.975 1.00 1.46 O ATOM 0 H GLY A 42 2.419 8.402 -12.652 1.00 1.11 H new ATOM 0 HA2 GLY A 42 1.733 8.138 -14.893 1.00 1.19 H new ATOM 0 HA3 GLY A 42 3.334 8.572 -15.458 1.00 1.19 H new ATOM 667 N ILE A 43 2.325 5.712 -14.143 1.00 1.51 N ATOM 668 CA ILE A 43 2.633 4.310 -13.931 1.00 1.43 C ATOM 669 C ILE A 43 1.406 3.516 -14.380 1.00 1.45 C ATOM 670 O ILE A 43 0.304 3.738 -13.869 1.00 1.48 O ATOM 671 CB ILE A 43 2.932 4.079 -12.437 1.00 1.41 C ATOM 672 CG1 ILE A 43 3.812 5.184 -11.832 1.00 1.63 C ATOM 673 CG2 ILE A 43 3.615 2.724 -12.232 1.00 1.28 C ATOM 674 CD1 ILE A 43 4.263 4.894 -10.399 1.00 2.37 C ATOM 0 H ILE A 43 1.369 5.963 -13.891 1.00 1.51 H new ATOM 0 HA ILE A 43 3.509 3.993 -14.496 1.00 1.43 H new ATOM 0 HB ILE A 43 1.971 4.098 -11.922 1.00 1.41 H new ATOM 0 HG12 ILE A 43 4.692 5.320 -12.460 1.00 1.63 H new ATOM 0 HG13 ILE A 43 3.261 6.124 -11.847 1.00 1.63 H new ATOM 0 HG21 ILE A 43 3.819 2.576 -11.172 1.00 1.28 H new ATOM 0 HG22 ILE A 43 2.961 1.929 -12.590 1.00 1.28 H new ATOM 0 HG23 ILE A 43 4.552 2.701 -12.789 1.00 1.28 H new ATOM 0 HD11 ILE A 43 4.880 5.717 -10.038 1.00 2.37 H new ATOM 0 HD12 ILE A 43 3.389 4.787 -9.757 1.00 2.37 H new ATOM 0 HD13 ILE A 43 4.842 3.971 -10.380 1.00 2.37 H new ATOM 686 N THR A 44 1.551 2.613 -15.342 1.00 1.54 N ATOM 687 CA THR A 44 0.508 1.660 -15.689 1.00 1.52 C ATOM 688 C THR A 44 0.468 0.527 -14.650 1.00 1.29 C ATOM 689 O THR A 44 1.235 0.523 -13.685 1.00 1.13 O ATOM 690 CB THR A 44 0.728 1.210 -17.138 1.00 1.74 C ATOM 691 OG1 THR A 44 2.107 0.999 -17.377 1.00 1.65 O ATOM 692 CG2 THR A 44 0.225 2.306 -18.083 1.00 2.36 C ATOM 0 H THR A 44 2.398 2.522 -15.904 1.00 1.54 H new ATOM 0 HA THR A 44 -0.486 2.107 -15.652 1.00 1.52 H new ATOM 0 HB THR A 44 0.185 0.281 -17.310 1.00 1.74 H new ATOM 0 HG1 THR A 44 2.221 0.495 -18.209 1.00 1.65 H new ATOM 0 HG21 THR A 44 0.378 1.994 -19.116 1.00 2.36 H new ATOM 0 HG22 THR A 44 -0.837 2.477 -17.909 1.00 2.36 H new ATOM 0 HG23 THR A 44 0.776 3.228 -17.897 1.00 2.36 H new ATOM 700 N LYS A 45 -0.496 -0.383 -14.750 1.00 1.34 N ATOM 701 CA LYS A 45 -0.722 -1.412 -13.749 1.00 1.17 C ATOM 702 C LYS A 45 0.312 -2.532 -13.927 1.00 1.19 C ATOM 703 O LYS A 45 0.883 -3.006 -12.949 1.00 1.00 O ATOM 704 CB LYS A 45 -2.189 -1.879 -13.799 1.00 1.37 C ATOM 705 CG LYS A 45 -2.806 -1.869 -12.393 1.00 1.45 C ATOM 706 CD LYS A 45 -4.247 -2.400 -12.376 1.00 2.27 C ATOM 707 CE LYS A 45 -5.353 -1.332 -12.362 1.00 3.45 C ATOM 708 NZ LYS A 45 -5.506 -0.597 -13.631 1.00 3.90 N ATOM 0 H LYS A 45 -1.146 -0.425 -15.535 1.00 1.34 H new ATOM 0 HA LYS A 45 -0.574 -1.021 -12.742 1.00 1.17 H new ATOM 0 HB2 LYS A 45 -2.762 -1.227 -14.458 1.00 1.37 H new ATOM 0 HB3 LYS A 45 -2.243 -2.883 -14.219 1.00 1.37 H new ATOM 0 HG2 LYS A 45 -2.192 -2.475 -11.727 1.00 1.45 H new ATOM 0 HG3 LYS A 45 -2.793 -0.852 -12.002 1.00 1.45 H new ATOM 0 HD2 LYS A 45 -4.391 -3.034 -13.251 1.00 2.27 H new ATOM 0 HD3 LYS A 45 -4.370 -3.035 -11.499 1.00 2.27 H new ATOM 0 HE2 LYS A 45 -6.301 -1.811 -12.117 1.00 3.45 H new ATOM 0 HE3 LYS A 45 -5.142 -0.618 -11.566 1.00 3.45 H new ATOM 0 HZ1 LYS A 45 -6.270 0.102 -13.537 1.00 3.90 H new ATOM 0 HZ2 LYS A 45 -4.616 -0.109 -13.859 1.00 3.90 H new ATOM 0 HZ3 LYS A 45 -5.740 -1.265 -14.393 1.00 3.90 H new ATOM 722 N GLU A 46 0.613 -2.899 -15.174 1.00 1.43 N ATOM 723 CA GLU A 46 1.777 -3.687 -15.536 1.00 1.32 C ATOM 724 C GLU A 46 3.039 -3.174 -14.834 1.00 1.14 C ATOM 725 O GLU A 46 3.789 -3.938 -14.226 1.00 0.98 O ATOM 726 CB GLU A 46 1.968 -3.603 -17.063 1.00 1.41 C ATOM 727 CG GLU A 46 1.418 -2.318 -17.715 1.00 2.04 C ATOM 728 CD GLU A 46 2.188 -1.824 -18.920 1.00 1.93 C ATOM 729 OE1 GLU A 46 3.207 -2.428 -19.312 1.00 1.98 O ATOM 730 OE2 GLU A 46 1.790 -0.755 -19.428 1.00 3.02 O ATOM 0 H GLU A 46 0.035 -2.646 -15.975 1.00 1.43 H new ATOM 0 HA GLU A 46 1.616 -4.718 -15.222 1.00 1.32 H new ATOM 0 HB2 GLU A 46 3.032 -3.680 -17.286 1.00 1.41 H new ATOM 0 HB3 GLU A 46 1.483 -4.463 -17.523 1.00 1.41 H new ATOM 0 HG2 GLU A 46 0.384 -2.495 -18.012 1.00 2.04 H new ATOM 0 HG3 GLU A 46 1.403 -1.527 -16.965 1.00 2.04 H new ATOM 737 N ASP A 47 3.310 -1.882 -15.000 1.00 1.20 N ATOM 738 CA ASP A 47 4.535 -1.239 -14.554 1.00 1.13 C ATOM 739 C ASP A 47 4.608 -1.341 -13.035 1.00 0.86 C ATOM 740 O ASP A 47 5.576 -1.852 -12.474 1.00 0.79 O ATOM 741 CB ASP A 47 4.491 0.213 -15.031 1.00 1.50 C ATOM 742 CG ASP A 47 5.662 1.057 -14.575 1.00 1.70 C ATOM 743 OD1 ASP A 47 6.647 0.498 -14.052 1.00 1.86 O ATOM 744 OD2 ASP A 47 5.591 2.275 -14.834 1.00 2.94 O ATOM 0 H ASP A 47 2.665 -1.240 -15.461 1.00 1.20 H new ATOM 0 HA ASP A 47 5.426 -1.715 -14.963 1.00 1.13 H new ATOM 0 HB2 ASP A 47 4.453 0.224 -16.120 1.00 1.50 H new ATOM 0 HB3 ASP A 47 3.568 0.672 -14.676 1.00 1.50 H new ATOM 749 N LEU A 48 3.518 -0.941 -12.382 1.00 0.82 N ATOM 750 CA LEU A 48 3.302 -1.175 -10.965 1.00 0.75 C ATOM 751 C LEU A 48 3.669 -2.618 -10.573 1.00 0.62 C ATOM 752 O LEU A 48 4.464 -2.816 -9.660 1.00 0.66 O ATOM 753 CB LEU A 48 1.841 -0.855 -10.614 1.00 0.78 C ATOM 754 CG LEU A 48 1.493 0.583 -10.196 1.00 1.10 C ATOM 755 CD1 LEU A 48 0.017 0.609 -9.779 1.00 1.12 C ATOM 756 CD2 LEU A 48 2.312 1.110 -9.009 1.00 1.44 C ATOM 0 H LEU A 48 2.753 -0.439 -12.833 1.00 0.82 H new ATOM 0 HA LEU A 48 3.956 -0.516 -10.394 1.00 0.75 H new ATOM 0 HB2 LEU A 48 1.228 -1.108 -11.479 1.00 0.78 H new ATOM 0 HB3 LEU A 48 1.540 -1.519 -9.804 1.00 0.78 H new ATOM 0 HG LEU A 48 1.717 1.220 -11.052 1.00 1.10 H new ATOM 0 HD11 LEU A 48 -0.258 1.620 -9.477 1.00 1.12 H new ATOM 0 HD12 LEU A 48 -0.604 0.300 -10.620 1.00 1.12 H new ATOM 0 HD13 LEU A 48 -0.137 -0.074 -8.944 1.00 1.12 H new ATOM 0 HD21 LEU A 48 2.004 2.130 -8.779 1.00 1.44 H new ATOM 0 HD22 LEU A 48 2.142 0.475 -8.139 1.00 1.44 H new ATOM 0 HD23 LEU A 48 3.372 1.100 -9.265 1.00 1.44 H new ATOM 768 N GLN A 49 3.113 -3.642 -11.230 1.00 0.62 N ATOM 769 CA GLN A 49 3.420 -5.038 -10.941 1.00 0.61 C ATOM 770 C GLN A 49 4.928 -5.312 -11.072 1.00 0.60 C ATOM 771 O GLN A 49 5.514 -6.038 -10.267 1.00 0.66 O ATOM 772 CB GLN A 49 2.531 -5.922 -11.827 1.00 0.72 C ATOM 773 CG GLN A 49 3.272 -6.886 -12.754 1.00 0.83 C ATOM 774 CD GLN A 49 2.344 -7.617 -13.715 1.00 1.05 C ATOM 775 OE1 GLN A 49 2.773 -8.036 -14.787 1.00 1.25 O ATOM 776 NE2 GLN A 49 1.070 -7.776 -13.384 1.00 1.32 N ATOM 0 H GLN A 49 2.434 -3.519 -11.981 1.00 0.62 H new ATOM 0 HA GLN A 49 3.190 -5.283 -9.904 1.00 0.61 H new ATOM 0 HB2 GLN A 49 1.869 -6.502 -11.183 1.00 0.72 H new ATOM 0 HB3 GLN A 49 1.898 -5.276 -12.435 1.00 0.72 H new ATOM 0 HG2 GLN A 49 4.016 -6.332 -13.326 1.00 0.83 H new ATOM 0 HG3 GLN A 49 3.812 -7.617 -12.153 1.00 0.83 H new ATOM 0 HE21 GLN A 49 0.727 -7.423 -12.490 1.00 1.32 H new ATOM 0 HE22 GLN A 49 0.433 -8.251 -14.023 1.00 1.32 H new ATOM 785 N GLN A 50 5.574 -4.737 -12.089 1.00 0.61 N ATOM 786 CA GLN A 50 7.000 -4.921 -12.287 1.00 0.64 C ATOM 787 C GLN A 50 7.755 -4.345 -11.095 1.00 0.68 C ATOM 788 O GLN A 50 8.582 -5.038 -10.509 1.00 0.78 O ATOM 789 CB GLN A 50 7.469 -4.269 -13.591 1.00 0.72 C ATOM 790 CG GLN A 50 8.894 -4.707 -13.954 1.00 1.07 C ATOM 791 CD GLN A 50 8.917 -6.056 -14.658 1.00 2.21 C ATOM 792 OE1 GLN A 50 9.258 -7.071 -14.063 1.00 3.61 O ATOM 793 NE2 GLN A 50 8.512 -6.094 -15.915 1.00 3.01 N ATOM 0 H GLN A 50 5.125 -4.141 -12.785 1.00 0.61 H new ATOM 0 HA GLN A 50 7.207 -5.988 -12.364 1.00 0.64 H new ATOM 0 HB2 GLN A 50 6.788 -4.536 -14.399 1.00 0.72 H new ATOM 0 HB3 GLN A 50 7.435 -3.184 -13.490 1.00 0.72 H new ATOM 0 HG2 GLN A 50 9.351 -3.955 -14.597 1.00 1.07 H new ATOM 0 HG3 GLN A 50 9.498 -4.761 -13.048 1.00 1.07 H new ATOM 0 HE21 GLN A 50 8.233 -5.234 -16.387 1.00 3.01 H new ATOM 0 HE22 GLN A 50 8.478 -6.983 -16.413 1.00 3.01 H new ATOM 802 N LYS A 51 7.498 -3.083 -10.748 1.00 0.73 N ATOM 803 CA LYS A 51 8.120 -2.420 -9.608 1.00 0.88 C ATOM 804 C LYS A 51 7.904 -3.262 -8.351 1.00 0.89 C ATOM 805 O LYS A 51 8.840 -3.505 -7.590 1.00 1.04 O ATOM 806 CB LYS A 51 7.530 -1.010 -9.426 1.00 0.95 C ATOM 807 CG LYS A 51 8.587 0.085 -9.633 1.00 1.54 C ATOM 808 CD LYS A 51 8.000 1.496 -9.459 1.00 2.31 C ATOM 809 CE LYS A 51 7.221 1.709 -8.152 1.00 2.02 C ATOM 810 NZ LYS A 51 8.012 1.406 -6.944 1.00 2.28 N ATOM 0 H LYS A 51 6.845 -2.489 -11.258 1.00 0.73 H new ATOM 0 HA LYS A 51 9.190 -2.319 -9.787 1.00 0.88 H new ATOM 0 HB2 LYS A 51 6.713 -0.864 -10.133 1.00 0.95 H new ATOM 0 HB3 LYS A 51 7.106 -0.920 -8.426 1.00 0.95 H new ATOM 0 HG2 LYS A 51 9.401 -0.059 -8.923 1.00 1.54 H new ATOM 0 HG3 LYS A 51 9.015 -0.009 -10.631 1.00 1.54 H new ATOM 0 HD2 LYS A 51 8.812 2.221 -9.504 1.00 2.31 H new ATOM 0 HD3 LYS A 51 7.338 1.706 -10.299 1.00 2.31 H new ATOM 0 HE2 LYS A 51 6.881 2.743 -8.105 1.00 2.02 H new ATOM 0 HE3 LYS A 51 6.330 1.081 -8.162 1.00 2.02 H new ATOM 0 HZ1 LYS A 51 7.430 1.570 -6.098 1.00 2.28 H new ATOM 0 HZ2 LYS A 51 8.316 0.412 -6.968 1.00 2.28 H new ATOM 0 HZ3 LYS A 51 8.849 2.023 -6.913 1.00 2.28 H new ATOM 824 N ALA A 52 6.669 -3.716 -8.153 1.00 0.77 N ATOM 825 CA ALA A 52 6.296 -4.573 -7.047 1.00 0.85 C ATOM 826 C ALA A 52 7.161 -5.826 -7.001 1.00 0.92 C ATOM 827 O ALA A 52 7.584 -6.251 -5.928 1.00 1.17 O ATOM 828 CB ALA A 52 4.817 -4.949 -7.159 1.00 0.77 C ATOM 0 H ALA A 52 5.890 -3.491 -8.772 1.00 0.77 H new ATOM 0 HA ALA A 52 6.458 -4.025 -6.119 1.00 0.85 H new ATOM 0 HB1 ALA A 52 4.541 -5.594 -6.325 1.00 0.77 H new ATOM 0 HB2 ALA A 52 4.209 -4.045 -7.135 1.00 0.77 H new ATOM 0 HB3 ALA A 52 4.646 -5.477 -8.097 1.00 0.77 H new ATOM 834 N GLY A 53 7.393 -6.436 -8.160 1.00 0.77 N ATOM 835 CA GLY A 53 7.939 -7.778 -8.214 1.00 0.89 C ATOM 836 C GLY A 53 6.895 -8.746 -7.684 1.00 1.21 C ATOM 837 O GLY A 53 7.191 -9.629 -6.883 1.00 1.67 O ATOM 0 H GLY A 53 7.209 -6.017 -9.072 1.00 0.77 H new ATOM 0 HA2 GLY A 53 8.209 -8.036 -9.238 1.00 0.89 H new ATOM 0 HA3 GLY A 53 8.850 -7.840 -7.619 1.00 0.89 H new ATOM 841 N LYS A 54 5.646 -8.556 -8.104 1.00 1.10 N ATOM 842 CA LYS A 54 4.528 -9.387 -7.694 1.00 1.51 C ATOM 843 C LYS A 54 3.461 -9.239 -8.782 1.00 1.36 C ATOM 844 O LYS A 54 3.262 -8.121 -9.262 1.00 1.05 O ATOM 845 CB LYS A 54 4.046 -8.941 -6.296 1.00 1.83 C ATOM 846 CG LYS A 54 3.507 -10.111 -5.456 1.00 1.92 C ATOM 847 CD LYS A 54 3.314 -9.776 -3.966 1.00 2.15 C ATOM 848 CE LYS A 54 4.645 -9.556 -3.221 1.00 3.66 C ATOM 849 NZ LYS A 54 4.486 -9.259 -1.780 1.00 4.70 N ATOM 0 H LYS A 54 5.384 -7.809 -8.747 1.00 1.10 H new ATOM 0 HA LYS A 54 4.791 -10.440 -7.597 1.00 1.51 H new ATOM 0 HB2 LYS A 54 4.872 -8.467 -5.765 1.00 1.83 H new ATOM 0 HB3 LYS A 54 3.265 -8.189 -6.408 1.00 1.83 H new ATOM 0 HG2 LYS A 54 2.552 -10.434 -5.872 1.00 1.92 H new ATOM 0 HG3 LYS A 54 4.193 -10.953 -5.542 1.00 1.92 H new ATOM 0 HD2 LYS A 54 2.702 -8.879 -3.877 1.00 2.15 H new ATOM 0 HD3 LYS A 54 2.764 -10.585 -3.485 1.00 2.15 H new ATOM 0 HE2 LYS A 54 5.263 -10.447 -3.332 1.00 3.66 H new ATOM 0 HE3 LYS A 54 5.183 -8.734 -3.694 1.00 3.66 H new ATOM 0 HZ1 LYS A 54 5.322 -9.596 -1.262 1.00 4.70 H new ATOM 0 HZ2 LYS A 54 4.387 -8.232 -1.646 1.00 4.70 H new ATOM 0 HZ3 LYS A 54 3.637 -9.739 -1.418 1.00 4.70 H new ATOM 863 N PRO A 55 2.812 -10.326 -9.224 1.00 1.61 N ATOM 864 CA PRO A 55 1.866 -10.277 -10.328 1.00 1.51 C ATOM 865 C PRO A 55 0.526 -9.707 -9.854 1.00 1.28 C ATOM 866 O PRO A 55 -0.490 -10.399 -9.872 1.00 1.40 O ATOM 867 CB PRO A 55 1.761 -11.729 -10.806 1.00 1.95 C ATOM 868 CG PRO A 55 1.991 -12.540 -9.531 1.00 2.23 C ATOM 869 CD PRO A 55 3.038 -11.701 -8.800 1.00 2.04 C ATOM 0 HA PRO A 55 2.181 -9.623 -11.141 1.00 1.51 H new ATOM 0 HB2 PRO A 55 0.785 -11.938 -11.244 1.00 1.95 H new ATOM 0 HB3 PRO A 55 2.508 -11.956 -11.567 1.00 1.95 H new ATOM 0 HG2 PRO A 55 1.077 -12.649 -8.947 1.00 2.23 H new ATOM 0 HG3 PRO A 55 2.353 -13.545 -9.747 1.00 2.23 H new ATOM 0 HD2 PRO A 55 2.933 -11.799 -7.720 1.00 2.04 H new ATOM 0 HD3 PRO A 55 4.047 -12.027 -9.053 1.00 2.04 H new ATOM 877 N VAL A 56 0.505 -8.448 -9.420 1.00 1.08 N ATOM 878 CA VAL A 56 -0.735 -7.772 -9.066 1.00 0.92 C ATOM 879 C VAL A 56 -1.268 -7.092 -10.323 1.00 0.76 C ATOM 880 O VAL A 56 -0.497 -6.701 -11.196 1.00 1.08 O ATOM 881 CB VAL A 56 -0.528 -6.821 -7.867 1.00 1.03 C ATOM 882 CG1 VAL A 56 0.872 -6.210 -7.822 1.00 1.00 C ATOM 883 CG2 VAL A 56 -1.579 -5.709 -7.758 1.00 1.49 C ATOM 0 H VAL A 56 1.341 -7.875 -9.306 1.00 1.08 H new ATOM 0 HA VAL A 56 -1.489 -8.480 -8.721 1.00 0.92 H new ATOM 0 HB VAL A 56 -0.652 -7.472 -7.002 1.00 1.03 H new ATOM 0 HG11 VAL A 56 0.954 -5.552 -6.957 1.00 1.00 H new ATOM 0 HG12 VAL A 56 1.614 -7.005 -7.745 1.00 1.00 H new ATOM 0 HG13 VAL A 56 1.048 -5.637 -8.732 1.00 1.00 H new ATOM 0 HG21 VAL A 56 -1.361 -5.086 -6.890 1.00 1.49 H new ATOM 0 HG22 VAL A 56 -1.556 -5.097 -8.659 1.00 1.49 H new ATOM 0 HG23 VAL A 56 -2.568 -6.153 -7.647 1.00 1.49 H new ATOM 893 N GLU A 57 -2.589 -6.950 -10.417 1.00 0.74 N ATOM 894 CA GLU A 57 -3.214 -6.088 -11.409 1.00 0.99 C ATOM 895 C GLU A 57 -4.529 -5.557 -10.841 1.00 0.95 C ATOM 896 O GLU A 57 -5.565 -5.557 -11.499 1.00 1.58 O ATOM 897 CB GLU A 57 -3.346 -6.811 -12.760 1.00 1.80 C ATOM 898 CG GLU A 57 -3.417 -5.817 -13.925 1.00 2.50 C ATOM 899 CD GLU A 57 -3.297 -6.491 -15.271 1.00 2.84 C ATOM 900 OE1 GLU A 57 -3.238 -7.739 -15.319 1.00 3.03 O ATOM 901 OE2 GLU A 57 -3.266 -5.766 -16.288 1.00 3.75 O ATOM 0 H GLU A 57 -3.252 -7.430 -9.808 1.00 0.74 H new ATOM 0 HA GLU A 57 -2.587 -5.222 -11.621 1.00 0.99 H new ATOM 0 HB2 GLU A 57 -2.496 -7.478 -12.901 1.00 1.80 H new ATOM 0 HB3 GLU A 57 -4.242 -7.432 -12.755 1.00 1.80 H new ATOM 0 HG2 GLU A 57 -4.361 -5.274 -13.878 1.00 2.50 H new ATOM 0 HG3 GLU A 57 -2.620 -5.081 -13.819 1.00 2.50 H new ATOM 908 N THR A 58 -4.467 -5.072 -9.607 1.00 1.13 N ATOM 909 CA THR A 58 -5.496 -4.255 -8.993 1.00 1.34 C ATOM 910 C THR A 58 -4.792 -2.971 -8.540 1.00 1.46 C ATOM 911 O THR A 58 -3.639 -2.739 -8.909 1.00 1.85 O ATOM 912 CB THR A 58 -6.116 -5.035 -7.823 1.00 1.45 C ATOM 913 OG1 THR A 58 -5.120 -5.313 -6.862 1.00 1.72 O ATOM 914 CG2 THR A 58 -6.767 -6.348 -8.267 1.00 1.23 C ATOM 0 H THR A 58 -3.673 -5.244 -8.990 1.00 1.13 H new ATOM 0 HA THR A 58 -6.313 -4.006 -9.670 1.00 1.34 H new ATOM 0 HB THR A 58 -6.900 -4.408 -7.398 1.00 1.45 H new ATOM 0 HG1 THR A 58 -5.247 -6.220 -6.513 1.00 1.72 H new ATOM 0 HG21 THR A 58 -7.188 -6.857 -7.400 1.00 1.23 H new ATOM 0 HG22 THR A 58 -7.560 -6.137 -8.984 1.00 1.23 H new ATOM 0 HG23 THR A 58 -6.017 -6.987 -8.733 1.00 1.23 H new ATOM 922 N VAL A 59 -5.457 -2.155 -7.729 1.00 1.19 N ATOM 923 CA VAL A 59 -4.816 -1.161 -6.880 1.00 0.93 C ATOM 924 C VAL A 59 -5.138 -1.597 -5.438 1.00 0.86 C ATOM 925 O VAL A 59 -5.888 -2.565 -5.260 1.00 1.22 O ATOM 926 CB VAL A 59 -5.350 0.246 -7.252 1.00 1.09 C ATOM 927 CG1 VAL A 59 -5.272 0.494 -8.764 1.00 1.66 C ATOM 928 CG2 VAL A 59 -6.778 0.512 -6.759 1.00 1.36 C ATOM 0 H VAL A 59 -6.473 -2.167 -7.643 1.00 1.19 H new ATOM 0 HA VAL A 59 -3.735 -1.098 -7.003 1.00 0.93 H new ATOM 0 HB VAL A 59 -4.695 0.946 -6.733 1.00 1.09 H new ATOM 0 HG11 VAL A 59 -5.654 1.490 -8.990 1.00 1.66 H new ATOM 0 HG12 VAL A 59 -4.235 0.421 -9.092 1.00 1.66 H new ATOM 0 HG13 VAL A 59 -5.871 -0.252 -9.286 1.00 1.66 H new ATOM 0 HG21 VAL A 59 -7.084 1.515 -7.056 1.00 1.36 H new ATOM 0 HG22 VAL A 59 -7.457 -0.219 -7.198 1.00 1.36 H new ATOM 0 HG23 VAL A 59 -6.809 0.430 -5.673 1.00 1.36 H new ATOM 938 N PRO A 60 -4.648 -0.927 -4.392 1.00 0.74 N ATOM 939 CA PRO A 60 -3.489 -0.056 -4.383 1.00 0.58 C ATOM 940 C PRO A 60 -2.245 -0.938 -4.356 1.00 0.64 C ATOM 941 O PRO A 60 -2.345 -2.164 -4.437 1.00 0.90 O ATOM 942 CB PRO A 60 -3.636 0.740 -3.086 1.00 0.58 C ATOM 943 CG PRO A 60 -4.289 -0.257 -2.132 1.00 0.75 C ATOM 944 CD PRO A 60 -5.145 -1.132 -3.043 1.00 0.94 C ATOM 0 HA PRO A 60 -3.409 0.605 -5.246 1.00 0.58 H new ATOM 0 HB2 PRO A 60 -2.671 1.081 -2.712 1.00 0.58 H new ATOM 0 HB3 PRO A 60 -4.255 1.626 -3.226 1.00 0.58 H new ATOM 0 HG2 PRO A 60 -3.543 -0.846 -1.598 1.00 0.75 H new ATOM 0 HG3 PRO A 60 -4.894 0.248 -1.379 1.00 0.75 H new ATOM 0 HD2 PRO A 60 -5.070 -2.181 -2.757 1.00 0.94 H new ATOM 0 HD3 PRO A 60 -6.197 -0.856 -2.970 1.00 0.94 H new ATOM 952 N GLN A 61 -1.079 -0.317 -4.215 1.00 0.62 N ATOM 953 CA GLN A 61 0.131 -1.001 -3.821 1.00 0.68 C ATOM 954 C GLN A 61 0.723 -0.274 -2.624 1.00 0.60 C ATOM 955 O GLN A 61 1.426 0.718 -2.795 1.00 0.78 O ATOM 956 CB GLN A 61 1.120 -1.045 -4.984 1.00 0.96 C ATOM 957 CG GLN A 61 0.644 -2.017 -6.065 1.00 1.11 C ATOM 958 CD GLN A 61 1.740 -2.320 -7.076 1.00 2.35 C ATOM 959 OE1 GLN A 61 2.829 -1.756 -7.037 1.00 3.76 O ATOM 960 NE2 GLN A 61 1.461 -3.217 -8.009 1.00 2.46 N ATOM 0 H GLN A 61 -0.954 0.683 -4.374 1.00 0.62 H new ATOM 0 HA GLN A 61 -0.092 -2.032 -3.545 1.00 0.68 H new ATOM 0 HB2 GLN A 61 1.233 -0.048 -5.409 1.00 0.96 H new ATOM 0 HB3 GLN A 61 2.102 -1.350 -4.621 1.00 0.96 H new ATOM 0 HG2 GLN A 61 0.313 -2.945 -5.599 1.00 1.11 H new ATOM 0 HG3 GLN A 61 -0.218 -1.594 -6.580 1.00 1.11 H new ATOM 0 HE21 GLN A 61 0.549 -3.673 -8.021 1.00 2.46 H new ATOM 0 HE22 GLN A 61 2.158 -3.452 -8.715 1.00 2.46 H new ATOM 969 N ILE A 62 0.459 -0.755 -1.413 1.00 0.46 N ATOM 970 CA ILE A 62 1.199 -0.282 -0.259 1.00 0.44 C ATOM 971 C ILE A 62 2.495 -1.084 -0.196 1.00 0.47 C ATOM 972 O ILE A 62 2.486 -2.309 -0.062 1.00 0.74 O ATOM 973 CB ILE A 62 0.350 -0.369 1.015 1.00 0.46 C ATOM 974 CG1 ILE A 62 -0.737 0.731 1.035 1.00 0.47 C ATOM 975 CG2 ILE A 62 1.209 -0.233 2.272 1.00 0.63 C ATOM 976 CD1 ILE A 62 -2.074 0.072 1.312 1.00 0.54 C ATOM 0 H ILE A 62 -0.250 -1.460 -1.212 1.00 0.46 H new ATOM 0 HA ILE A 62 1.448 0.775 -0.348 1.00 0.44 H new ATOM 0 HB ILE A 62 -0.123 -1.351 1.010 1.00 0.46 H new ATOM 0 HG12 ILE A 62 -0.513 1.473 1.802 1.00 0.47 H new ATOM 0 HG13 ILE A 62 -0.763 1.257 0.081 1.00 0.47 H new ATOM 0 HG21 ILE A 62 0.574 -0.299 3.156 1.00 0.63 H new ATOM 0 HG22 ILE A 62 1.949 -1.033 2.296 1.00 0.63 H new ATOM 0 HG23 ILE A 62 1.718 0.731 2.262 1.00 0.63 H new ATOM 0 HD11 ILE A 62 -2.857 0.830 1.331 1.00 0.54 H new ATOM 0 HD12 ILE A 62 -2.291 -0.654 0.529 1.00 0.54 H new ATOM 0 HD13 ILE A 62 -2.037 -0.435 2.276 1.00 0.54 H new ATOM 988 N PHE A 63 3.608 -0.378 -0.325 1.00 0.35 N ATOM 989 CA PHE A 63 4.932 -0.876 -0.035 1.00 0.37 C ATOM 990 C PHE A 63 5.188 -0.586 1.435 1.00 0.40 C ATOM 991 O PHE A 63 4.862 0.503 1.907 1.00 0.66 O ATOM 992 CB PHE A 63 5.977 -0.168 -0.909 1.00 0.45 C ATOM 993 CG PHE A 63 5.930 -0.539 -2.380 1.00 0.51 C ATOM 994 CD1 PHE A 63 4.851 -0.120 -3.182 1.00 1.94 C ATOM 995 CD2 PHE A 63 6.982 -1.273 -2.961 1.00 1.91 C ATOM 996 CE1 PHE A 63 4.785 -0.502 -4.532 1.00 1.97 C ATOM 997 CE2 PHE A 63 6.920 -1.640 -4.315 1.00 1.93 C ATOM 998 CZ PHE A 63 5.812 -1.275 -5.098 1.00 0.67 C ATOM 0 H PHE A 63 3.608 0.590 -0.646 1.00 0.35 H new ATOM 0 HA PHE A 63 5.005 -1.943 -0.246 1.00 0.37 H new ATOM 0 HB2 PHE A 63 5.839 0.909 -0.815 1.00 0.45 H new ATOM 0 HB3 PHE A 63 6.970 -0.397 -0.522 1.00 0.45 H new ATOM 0 HD1 PHE A 63 4.072 0.497 -2.758 1.00 1.94 H new ATOM 0 HD2 PHE A 63 7.837 -1.554 -2.365 1.00 1.91 H new ATOM 0 HE1 PHE A 63 3.942 -0.201 -5.136 1.00 1.97 H new ATOM 0 HE2 PHE A 63 7.727 -2.205 -4.756 1.00 1.93 H new ATOM 0 HZ PHE A 63 5.750 -1.587 -6.130 1.00 0.67 H new ATOM 1008 N VAL A 64 5.759 -1.545 2.155 1.00 0.36 N ATOM 1009 CA VAL A 64 6.276 -1.336 3.491 1.00 0.41 C ATOM 1010 C VAL A 64 7.786 -1.497 3.400 1.00 0.47 C ATOM 1011 O VAL A 64 8.269 -2.529 2.933 1.00 0.53 O ATOM 1012 CB VAL A 64 5.644 -2.313 4.493 1.00 0.52 C ATOM 1013 CG1 VAL A 64 6.315 -2.157 5.860 1.00 0.72 C ATOM 1014 CG2 VAL A 64 4.145 -2.024 4.647 1.00 0.57 C ATOM 0 H VAL A 64 5.875 -2.501 1.817 1.00 0.36 H new ATOM 0 HA VAL A 64 6.025 -0.342 3.861 1.00 0.41 H new ATOM 0 HB VAL A 64 5.783 -3.328 4.120 1.00 0.52 H new ATOM 0 HG11 VAL A 64 5.864 -2.852 6.568 1.00 0.72 H new ATOM 0 HG12 VAL A 64 7.380 -2.372 5.769 1.00 0.72 H new ATOM 0 HG13 VAL A 64 6.180 -1.136 6.217 1.00 0.72 H new ATOM 0 HG21 VAL A 64 3.711 -2.725 5.360 1.00 0.57 H new ATOM 0 HG22 VAL A 64 4.006 -1.005 5.009 1.00 0.57 H new ATOM 0 HG23 VAL A 64 3.652 -2.137 3.682 1.00 0.57 H new ATOM 1024 N ASP A 65 8.516 -0.476 3.842 1.00 0.55 N ATOM 1025 CA ASP A 65 9.965 -0.469 3.962 1.00 0.77 C ATOM 1026 C ASP A 65 10.619 -0.867 2.633 1.00 0.91 C ATOM 1027 O ASP A 65 11.519 -1.701 2.579 1.00 1.99 O ATOM 1028 CB ASP A 65 10.382 -1.336 5.163 1.00 0.99 C ATOM 1029 CG ASP A 65 11.532 -0.708 5.911 1.00 1.49 C ATOM 1030 OD1 ASP A 65 11.248 0.069 6.848 1.00 2.40 O ATOM 1031 OD2 ASP A 65 12.702 -0.999 5.597 1.00 2.47 O ATOM 0 H ASP A 65 8.093 0.404 4.138 1.00 0.55 H new ATOM 0 HA ASP A 65 10.329 0.538 4.167 1.00 0.77 H new ATOM 0 HB2 ASP A 65 9.534 -1.465 5.835 1.00 0.99 H new ATOM 0 HB3 ASP A 65 10.668 -2.329 4.817 1.00 0.99 H new ATOM 1036 N GLN A 66 10.123 -0.284 1.539 1.00 0.74 N ATOM 1037 CA GLN A 66 10.524 -0.564 0.168 1.00 0.77 C ATOM 1038 C GLN A 66 10.432 -2.042 -0.233 1.00 0.85 C ATOM 1039 O GLN A 66 11.199 -2.495 -1.085 1.00 1.42 O ATOM 1040 CB GLN A 66 11.904 0.030 -0.138 1.00 1.04 C ATOM 1041 CG GLN A 66 11.960 1.536 0.139 1.00 2.93 C ATOM 1042 CD GLN A 66 13.212 2.165 -0.453 1.00 3.24 C ATOM 1043 OE1 GLN A 66 14.029 2.739 0.258 1.00 4.24 O ATOM 1044 NE2 GLN A 66 13.393 2.066 -1.764 1.00 3.41 N ATOM 0 H GLN A 66 9.396 0.430 1.593 1.00 0.74 H new ATOM 0 HA GLN A 66 9.787 -0.063 -0.460 1.00 0.77 H new ATOM 0 HB2 GLN A 66 12.658 -0.477 0.465 1.00 1.04 H new ATOM 0 HB3 GLN A 66 12.154 -0.155 -1.183 1.00 1.04 H new ATOM 0 HG2 GLN A 66 11.077 2.017 -0.280 1.00 2.93 H new ATOM 0 HG3 GLN A 66 11.938 1.710 1.215 1.00 2.93 H new ATOM 0 HE21 GLN A 66 12.702 1.584 -2.339 1.00 3.41 H new ATOM 0 HE22 GLN A 66 14.223 2.471 -2.196 1.00 3.41 H new ATOM 1053 N GLN A 67 9.465 -2.784 0.304 1.00 0.63 N ATOM 1054 CA GLN A 67 9.027 -4.053 -0.235 1.00 0.73 C ATOM 1055 C GLN A 67 7.541 -3.914 -0.532 1.00 0.55 C ATOM 1056 O GLN A 67 6.797 -3.386 0.292 1.00 0.56 O ATOM 1057 CB GLN A 67 9.288 -5.135 0.806 1.00 0.85 C ATOM 1058 CG GLN A 67 8.386 -6.357 0.623 1.00 1.04 C ATOM 1059 CD GLN A 67 8.893 -7.545 1.418 1.00 1.25 C ATOM 1060 OE1 GLN A 67 9.433 -8.484 0.839 1.00 2.46 O ATOM 1061 NE2 GLN A 67 8.745 -7.529 2.737 1.00 1.92 N ATOM 0 H GLN A 67 8.958 -2.506 1.144 1.00 0.63 H new ATOM 0 HA GLN A 67 9.559 -4.327 -1.146 1.00 0.73 H new ATOM 0 HB2 GLN A 67 10.331 -5.446 0.748 1.00 0.85 H new ATOM 0 HB3 GLN A 67 9.134 -4.720 1.802 1.00 0.85 H new ATOM 0 HG2 GLN A 67 7.372 -6.113 0.939 1.00 1.04 H new ATOM 0 HG3 GLN A 67 8.337 -6.619 -0.434 1.00 1.04 H new ATOM 0 HE21 GLN A 67 8.292 -6.735 3.190 1.00 1.92 H new ATOM 0 HE22 GLN A 67 9.084 -8.311 3.298 1.00 1.92 H new ATOM 1070 N HIS A 68 7.101 -4.400 -1.687 1.00 0.46 N ATOM 1071 CA HIS A 68 5.697 -4.414 -2.047 1.00 0.42 C ATOM 1072 C HIS A 68 4.948 -5.401 -1.167 1.00 0.40 C ATOM 1073 O HIS A 68 5.071 -6.618 -1.349 1.00 0.69 O ATOM 1074 CB HIS A 68 5.551 -4.814 -3.508 1.00 0.60 C ATOM 1075 CG HIS A 68 4.130 -5.100 -3.900 1.00 0.71 C ATOM 1076 ND1 HIS A 68 3.540 -6.336 -3.861 1.00 0.81 N ATOM 1077 CD2 HIS A 68 3.218 -4.216 -4.402 1.00 0.81 C ATOM 1078 CE1 HIS A 68 2.300 -6.213 -4.349 1.00 0.87 C ATOM 1079 NE2 HIS A 68 2.055 -4.937 -4.696 1.00 0.90 N ATOM 0 H HIS A 68 7.714 -4.796 -2.400 1.00 0.46 H new ATOM 0 HA HIS A 68 5.278 -3.418 -1.901 1.00 0.42 H new ATOM 0 HB2 HIS A 68 5.942 -4.015 -4.138 1.00 0.60 H new ATOM 0 HB3 HIS A 68 6.160 -5.698 -3.699 1.00 0.60 H new ATOM 0 HD2 HIS A 68 3.367 -3.156 -4.546 1.00 0.81 H new ATOM 0 HE1 HIS A 68 1.595 -7.025 -4.450 1.00 0.87 H new ATOM 0 HE2 HIS A 68 1.192 -4.568 -5.095 1.00 0.90 H new ATOM 1087 N ILE A 69 4.089 -4.890 -0.294 1.00 0.55 N ATOM 1088 CA ILE A 69 3.114 -5.729 0.361 1.00 0.56 C ATOM 1089 C ILE A 69 1.947 -5.836 -0.612 1.00 0.65 C ATOM 1090 O ILE A 69 1.751 -6.897 -1.199 1.00 0.82 O ATOM 1091 CB ILE A 69 2.756 -5.154 1.733 1.00 0.71 C ATOM 1092 CG1 ILE A 69 4.005 -4.921 2.600 1.00 0.79 C ATOM 1093 CG2 ILE A 69 1.795 -6.113 2.426 1.00 0.86 C ATOM 1094 CD1 ILE A 69 4.842 -6.182 2.831 1.00 0.84 C ATOM 0 H ILE A 69 4.053 -3.905 -0.030 1.00 0.55 H new ATOM 0 HA ILE A 69 3.481 -6.731 0.582 1.00 0.56 H new ATOM 0 HB ILE A 69 2.283 -4.182 1.594 1.00 0.71 H new ATOM 0 HG12 ILE A 69 4.629 -4.164 2.125 1.00 0.79 H new ATOM 0 HG13 ILE A 69 3.696 -4.520 3.565 1.00 0.79 H new ATOM 0 HG21 ILE A 69 1.530 -5.717 3.406 1.00 0.86 H new ATOM 0 HG22 ILE A 69 0.894 -6.223 1.823 1.00 0.86 H new ATOM 0 HG23 ILE A 69 2.274 -7.085 2.545 1.00 0.86 H new ATOM 0 HD11 ILE A 69 5.705 -5.938 3.451 1.00 0.84 H new ATOM 0 HD12 ILE A 69 4.235 -6.934 3.335 1.00 0.84 H new ATOM 0 HD13 ILE A 69 5.183 -6.573 1.872 1.00 0.84 H new ATOM 1106 N GLY A 70 1.267 -4.725 -0.885 1.00 0.80 N ATOM 1107 CA GLY A 70 0.344 -4.612 -2.000 1.00 1.06 C ATOM 1108 C GLY A 70 -1.060 -4.233 -1.549 1.00 0.66 C ATOM 1109 O GLY A 70 -1.316 -3.070 -1.232 1.00 1.00 O ATOM 0 H GLY A 70 1.345 -3.873 -0.330 1.00 0.80 H new ATOM 0 HA2 GLY A 70 0.713 -3.863 -2.700 1.00 1.06 H new ATOM 0 HA3 GLY A 70 0.308 -5.560 -2.537 1.00 1.06 H new ATOM 1113 N GLY A 71 -1.969 -5.207 -1.580 1.00 0.73 N ATOM 1114 CA GLY A 71 -3.394 -5.003 -1.386 1.00 0.92 C ATOM 1115 C GLY A 71 -3.763 -4.815 0.082 1.00 0.67 C ATOM 1116 O GLY A 71 -2.921 -4.960 0.968 1.00 0.58 O ATOM 0 H GLY A 71 -1.723 -6.183 -1.745 1.00 0.73 H new ATOM 0 HA2 GLY A 71 -3.713 -4.128 -1.952 1.00 0.92 H new ATOM 0 HA3 GLY A 71 -3.938 -5.858 -1.787 1.00 0.92 H new ATOM 1120 N TYR A 72 -5.037 -4.524 0.352 1.00 0.72 N ATOM 1121 CA TYR A 72 -5.552 -4.499 1.711 1.00 0.67 C ATOM 1122 C TYR A 72 -5.349 -5.879 2.322 1.00 0.70 C ATOM 1123 O TYR A 72 -4.899 -5.965 3.459 1.00 0.65 O ATOM 1124 CB TYR A 72 -7.047 -4.117 1.744 1.00 0.77 C ATOM 1125 CG TYR A 72 -7.740 -4.383 3.068 1.00 0.71 C ATOM 1126 CD1 TYR A 72 -8.254 -5.662 3.357 1.00 2.57 C ATOM 1127 CD2 TYR A 72 -7.793 -3.379 4.049 1.00 1.95 C ATOM 1128 CE1 TYR A 72 -8.672 -5.969 4.661 1.00 2.46 C ATOM 1129 CE2 TYR A 72 -8.279 -3.673 5.332 1.00 2.14 C ATOM 1130 CZ TYR A 72 -8.600 -4.995 5.667 1.00 0.95 C ATOM 1131 OH TYR A 72 -9.160 -5.241 6.883 1.00 1.12 O ATOM 0 H TYR A 72 -5.731 -4.302 -0.362 1.00 0.72 H new ATOM 0 HA TYR A 72 -5.014 -3.743 2.284 1.00 0.67 H new ATOM 0 HB2 TYR A 72 -7.143 -3.058 1.506 1.00 0.77 H new ATOM 0 HB3 TYR A 72 -7.566 -4.668 0.960 1.00 0.77 H new ATOM 0 HD1 TYR A 72 -8.326 -6.405 2.577 1.00 2.57 H new ATOM 0 HD2 TYR A 72 -7.459 -2.379 3.815 1.00 1.95 H new ATOM 0 HE1 TYR A 72 -9.049 -6.955 4.890 1.00 2.46 H new ATOM 0 HE2 TYR A 72 -8.405 -2.884 6.058 1.00 2.14 H new ATOM 0 HH TYR A 72 -9.023 -4.467 7.469 1.00 1.12 H new ATOM 1141 N THR A 73 -5.687 -6.951 1.601 1.00 0.84 N ATOM 1142 CA THR A 73 -5.550 -8.291 2.146 1.00 0.95 C ATOM 1143 C THR A 73 -4.111 -8.535 2.572 1.00 0.83 C ATOM 1144 O THR A 73 -3.843 -9.038 3.656 1.00 0.81 O ATOM 1145 CB THR A 73 -5.982 -9.326 1.105 1.00 1.35 C ATOM 1146 OG1 THR A 73 -5.386 -9.103 -0.166 1.00 2.47 O ATOM 1147 CG2 THR A 73 -7.500 -9.266 0.930 1.00 1.24 C ATOM 0 H THR A 73 -6.053 -6.912 0.650 1.00 0.84 H new ATOM 0 HA THR A 73 -6.193 -8.387 3.021 1.00 0.95 H new ATOM 0 HB THR A 73 -5.657 -10.300 1.471 1.00 1.35 H new ATOM 0 HG1 THR A 73 -4.443 -9.369 -0.137 1.00 2.47 H new ATOM 0 HG21 THR A 73 -7.810 -10.003 0.189 1.00 1.24 H new ATOM 0 HG22 THR A 73 -7.985 -9.483 1.882 1.00 1.24 H new ATOM 0 HG23 THR A 73 -7.788 -8.270 0.594 1.00 1.24 H new ATOM 1155 N ASP A 74 -3.188 -8.179 1.691 1.00 0.85 N ATOM 1156 CA ASP A 74 -1.777 -8.476 1.832 1.00 0.88 C ATOM 1157 C ASP A 74 -1.204 -7.644 2.967 1.00 0.79 C ATOM 1158 O ASP A 74 -0.330 -8.102 3.702 1.00 0.88 O ATOM 1159 CB ASP A 74 -1.062 -8.181 0.509 1.00 0.97 C ATOM 1160 CG ASP A 74 -1.528 -9.077 -0.622 1.00 1.41 C ATOM 1161 OD1 ASP A 74 -2.664 -9.599 -0.545 1.00 2.07 O ATOM 1162 OD2 ASP A 74 -0.728 -9.264 -1.558 1.00 2.34 O ATOM 0 H ASP A 74 -3.408 -7.663 0.839 1.00 0.85 H new ATOM 0 HA ASP A 74 -1.632 -9.530 2.070 1.00 0.88 H new ATOM 0 HB2 ASP A 74 -1.230 -7.140 0.235 1.00 0.97 H new ATOM 0 HB3 ASP A 74 0.012 -8.305 0.646 1.00 0.97 H new ATOM 1167 N PHE A 75 -1.685 -6.408 3.089 1.00 0.65 N ATOM 1168 CA PHE A 75 -1.255 -5.471 4.106 1.00 0.54 C ATOM 1169 C PHE A 75 -1.755 -5.976 5.460 1.00 0.55 C ATOM 1170 O PHE A 75 -0.981 -6.139 6.401 1.00 0.58 O ATOM 1171 CB PHE A 75 -1.830 -4.095 3.750 1.00 0.45 C ATOM 1172 CG PHE A 75 -1.570 -2.965 4.720 1.00 0.43 C ATOM 1173 CD1 PHE A 75 -0.404 -2.943 5.514 1.00 1.74 C ATOM 1174 CD2 PHE A 75 -2.335 -1.795 4.579 1.00 1.70 C ATOM 1175 CE1 PHE A 75 -0.002 -1.755 6.145 1.00 1.70 C ATOM 1176 CE2 PHE A 75 -1.910 -0.602 5.178 1.00 1.78 C ATOM 1177 CZ PHE A 75 -0.743 -0.579 5.952 1.00 0.57 C ATOM 0 H PHE A 75 -2.399 -6.029 2.467 1.00 0.65 H new ATOM 0 HA PHE A 75 -0.170 -5.384 4.159 1.00 0.54 H new ATOM 0 HB2 PHE A 75 -1.432 -3.804 2.778 1.00 0.45 H new ATOM 0 HB3 PHE A 75 -2.909 -4.199 3.634 1.00 0.45 H new ATOM 0 HD1 PHE A 75 0.181 -3.843 5.637 1.00 1.74 H new ATOM 0 HD2 PHE A 75 -3.252 -1.815 4.008 1.00 1.70 H new ATOM 0 HE1 PHE A 75 0.874 -1.746 6.776 1.00 1.70 H new ATOM 0 HE2 PHE A 75 -2.484 0.303 5.042 1.00 1.78 H new ATOM 0 HZ PHE A 75 -0.413 0.346 6.401 1.00 0.57 H new ATOM 1187 N ALA A 76 -3.050 -6.276 5.542 1.00 0.57 N ATOM 1188 CA ALA A 76 -3.658 -6.901 6.701 1.00 0.64 C ATOM 1189 C ALA A 76 -2.883 -8.163 7.069 1.00 0.71 C ATOM 1190 O ALA A 76 -2.581 -8.385 8.238 1.00 0.79 O ATOM 1191 CB ALA A 76 -5.129 -7.214 6.408 1.00 0.76 C ATOM 0 H ALA A 76 -3.712 -6.086 4.789 1.00 0.57 H new ATOM 0 HA ALA A 76 -3.621 -6.220 7.551 1.00 0.64 H new ATOM 0 HB1 ALA A 76 -5.582 -7.683 7.281 1.00 0.76 H new ATOM 0 HB2 ALA A 76 -5.659 -6.290 6.177 1.00 0.76 H new ATOM 0 HB3 ALA A 76 -5.194 -7.892 5.557 1.00 0.76 H new ATOM 1197 N ALA A 77 -2.551 -8.990 6.081 1.00 0.73 N ATOM 1198 CA ALA A 77 -1.788 -10.203 6.291 1.00 0.75 C ATOM 1199 C ALA A 77 -0.432 -9.867 6.903 1.00 0.73 C ATOM 1200 O ALA A 77 -0.075 -10.481 7.900 1.00 0.87 O ATOM 1201 CB ALA A 77 -1.645 -11.002 4.992 1.00 0.81 C ATOM 0 H ALA A 77 -2.809 -8.830 5.107 1.00 0.73 H new ATOM 0 HA ALA A 77 -2.328 -10.839 6.993 1.00 0.75 H new ATOM 0 HB1 ALA A 77 -1.067 -11.906 5.183 1.00 0.81 H new ATOM 0 HB2 ALA A 77 -2.633 -11.274 4.621 1.00 0.81 H new ATOM 0 HB3 ALA A 77 -1.132 -10.395 4.246 1.00 0.81 H new ATOM 1207 N TRP A 78 0.307 -8.908 6.332 1.00 0.66 N ATOM 1208 CA TRP A 78 1.626 -8.497 6.804 1.00 0.66 C ATOM 1209 C TRP A 78 1.460 -8.161 8.290 1.00 0.65 C ATOM 1210 O TRP A 78 2.048 -8.837 9.129 1.00 0.78 O ATOM 1211 CB TRP A 78 2.120 -7.309 5.951 1.00 0.65 C ATOM 1212 CG TRP A 78 3.434 -6.695 6.326 1.00 0.70 C ATOM 1213 CD1 TRP A 78 4.631 -7.152 5.892 1.00 0.80 C ATOM 1214 CD2 TRP A 78 3.741 -5.606 7.250 1.00 0.76 C ATOM 1215 NE1 TRP A 78 5.650 -6.454 6.496 1.00 0.90 N ATOM 1216 CE2 TRP A 78 5.159 -5.536 7.396 1.00 0.89 C ATOM 1217 CE3 TRP A 78 2.975 -4.715 8.030 1.00 0.79 C ATOM 1218 CZ2 TRP A 78 5.782 -4.686 8.318 1.00 1.05 C ATOM 1219 CZ3 TRP A 78 3.586 -3.883 8.988 1.00 1.00 C ATOM 1220 CH2 TRP A 78 4.983 -3.902 9.164 1.00 1.13 C ATOM 0 H TRP A 78 -0.006 -8.388 5.512 1.00 0.66 H new ATOM 0 HA TRP A 78 2.385 -9.273 6.701 1.00 0.66 H new ATOM 0 HB2 TRP A 78 2.186 -7.642 4.915 1.00 0.65 H new ATOM 0 HB3 TRP A 78 1.360 -6.528 5.987 1.00 0.65 H new ATOM 0 HD1 TRP A 78 4.766 -7.949 5.176 1.00 0.80 H new ATOM 0 HE1 TRP A 78 6.641 -6.598 6.302 1.00 0.90 H new ATOM 0 HE3 TRP A 78 1.905 -4.670 7.891 1.00 0.79 H new ATOM 0 HZ2 TRP A 78 6.859 -4.635 8.377 1.00 1.05 H new ATOM 0 HZ3 TRP A 78 2.979 -3.225 9.592 1.00 1.00 H new ATOM 0 HH2 TRP A 78 5.438 -3.315 9.948 1.00 1.13 H new ATOM 1231 N VAL A 79 0.592 -7.204 8.627 1.00 0.67 N ATOM 1232 CA VAL A 79 0.296 -6.848 10.015 1.00 0.78 C ATOM 1233 C VAL A 79 0.069 -8.117 10.849 1.00 0.82 C ATOM 1234 O VAL A 79 0.694 -8.305 11.892 1.00 0.97 O ATOM 1235 CB VAL A 79 -0.928 -5.905 10.058 1.00 0.82 C ATOM 1236 CG1 VAL A 79 -1.452 -5.659 11.481 1.00 0.96 C ATOM 1237 CG2 VAL A 79 -0.625 -4.546 9.411 1.00 0.87 C ATOM 0 H VAL A 79 0.074 -6.653 7.942 1.00 0.67 H new ATOM 0 HA VAL A 79 1.144 -6.319 10.449 1.00 0.78 H new ATOM 0 HB VAL A 79 -1.700 -6.423 9.490 1.00 0.82 H new ATOM 0 HG11 VAL A 79 -2.311 -4.989 11.442 1.00 0.96 H new ATOM 0 HG12 VAL A 79 -1.751 -6.607 11.928 1.00 0.96 H new ATOM 0 HG13 VAL A 79 -0.666 -5.206 12.085 1.00 0.96 H new ATOM 0 HG21 VAL A 79 -1.511 -3.913 9.462 1.00 0.87 H new ATOM 0 HG22 VAL A 79 0.196 -4.065 9.943 1.00 0.87 H new ATOM 0 HG23 VAL A 79 -0.344 -4.694 8.368 1.00 0.87 H new ATOM 1247 N LYS A 80 -0.787 -9.017 10.371 1.00 0.82 N ATOM 1248 CA LYS A 80 -1.163 -10.251 11.053 1.00 1.06 C ATOM 1249 C LYS A 80 -0.104 -11.361 10.907 1.00 1.23 C ATOM 1250 O LYS A 80 -0.407 -12.539 11.106 1.00 2.13 O ATOM 1251 CB LYS A 80 -2.539 -10.669 10.504 1.00 1.31 C ATOM 1252 CG LYS A 80 -3.538 -11.205 11.530 1.00 2.04 C ATOM 1253 CD LYS A 80 -3.324 -12.680 11.877 1.00 3.55 C ATOM 1254 CE LYS A 80 -4.662 -13.329 12.243 1.00 4.43 C ATOM 1255 NZ LYS A 80 -5.392 -12.594 13.292 1.00 4.68 N ATOM 0 H LYS A 80 -1.252 -8.903 9.470 1.00 0.82 H new ATOM 0 HA LYS A 80 -1.223 -10.080 12.128 1.00 1.06 H new ATOM 0 HB2 LYS A 80 -2.986 -9.808 10.007 1.00 1.31 H new ATOM 0 HB3 LYS A 80 -2.387 -11.433 9.742 1.00 1.31 H new ATOM 0 HG2 LYS A 80 -3.465 -10.611 12.441 1.00 2.04 H new ATOM 0 HG3 LYS A 80 -4.549 -11.074 11.144 1.00 2.04 H new ATOM 0 HD2 LYS A 80 -2.877 -13.201 11.030 1.00 3.55 H new ATOM 0 HD3 LYS A 80 -2.627 -12.769 12.710 1.00 3.55 H new ATOM 0 HE2 LYS A 80 -5.285 -13.392 11.351 1.00 4.43 H new ATOM 0 HE3 LYS A 80 -4.484 -14.350 12.580 1.00 4.43 H new ATOM 0 HZ1 LYS A 80 -6.189 -13.170 13.629 1.00 4.68 H new ATOM 0 HZ2 LYS A 80 -4.750 -12.393 14.085 1.00 4.68 H new ATOM 0 HZ3 LYS A 80 -5.752 -11.699 12.903 1.00 4.68 H new ATOM 1269 N GLU A 81 1.133 -11.011 10.551 1.00 0.85 N ATOM 1270 CA GLU A 81 2.281 -11.898 10.456 1.00 0.94 C ATOM 1271 C GLU A 81 3.445 -11.329 11.262 1.00 1.01 C ATOM 1272 O GLU A 81 4.160 -12.086 11.913 1.00 1.36 O ATOM 1273 CB GLU A 81 2.687 -12.113 8.988 1.00 0.99 C ATOM 1274 CG GLU A 81 2.688 -13.603 8.632 1.00 2.07 C ATOM 1275 CD GLU A 81 2.848 -13.788 7.144 1.00 1.99 C ATOM 1276 OE1 GLU A 81 1.844 -13.635 6.419 1.00 2.70 O ATOM 1277 OE2 GLU A 81 3.981 -14.060 6.708 1.00 2.71 O ATOM 0 H GLU A 81 1.368 -10.048 10.309 1.00 0.85 H new ATOM 0 HA GLU A 81 2.008 -12.868 10.871 1.00 0.94 H new ATOM 0 HB2 GLU A 81 1.997 -11.580 8.334 1.00 0.99 H new ATOM 0 HB3 GLU A 81 3.678 -11.693 8.816 1.00 0.99 H new ATOM 0 HG2 GLU A 81 3.499 -14.108 9.157 1.00 2.07 H new ATOM 0 HG3 GLU A 81 1.757 -14.063 8.964 1.00 2.07 H new ATOM 1284 N ASN A 82 3.689 -10.022 11.180 1.00 0.99 N ATOM 1285 CA ASN A 82 4.794 -9.384 11.862 1.00 1.25 C ATOM 1286 C ASN A 82 4.312 -8.900 13.224 1.00 1.43 C ATOM 1287 O ASN A 82 4.993 -9.114 14.226 1.00 1.76 O ATOM 1288 CB ASN A 82 5.345 -8.189 11.069 1.00 1.46 C ATOM 1289 CG ASN A 82 4.594 -7.793 9.819 1.00 1.58 C ATOM 1290 OD1 ASN A 82 3.816 -6.851 9.873 1.00 3.34 O ATOM 1291 ND2 ASN A 82 4.745 -8.505 8.707 1.00 1.14 N ATOM 0 H ASN A 82 3.117 -9.379 10.633 1.00 0.99 H new ATOM 0 HA ASN A 82 5.598 -10.113 11.966 1.00 1.25 H new ATOM 0 HB2 ASN A 82 5.376 -7.326 11.734 1.00 1.46 H new ATOM 0 HB3 ASN A 82 6.374 -8.413 10.790 1.00 1.46 H new ATOM 0 HD21 ASN A 82 4.206 -8.270 7.874 1.00 1.14 H new ATOM 0 HD22 ASN A 82 5.400 -9.286 8.687 1.00 1.14 H new ATOM 1298 N LEU A 83 3.180 -8.191 13.244 1.00 1.33 N ATOM 1299 CA LEU A 83 2.718 -7.471 14.417 1.00 1.49 C ATOM 1300 C LEU A 83 1.781 -8.393 15.193 1.00 1.56 C ATOM 1301 O LEU A 83 2.170 -9.004 16.190 1.00 2.06 O ATOM 1302 CB LEU A 83 2.032 -6.148 14.004 1.00 1.47 C ATOM 1303 CG LEU A 83 2.935 -5.144 13.261 1.00 1.34 C ATOM 1304 CD1 LEU A 83 2.085 -4.027 12.646 1.00 1.49 C ATOM 1305 CD2 LEU A 83 3.954 -4.488 14.194 1.00 1.82 C ATOM 0 H LEU A 83 2.560 -8.105 12.439 1.00 1.33 H new ATOM 0 HA LEU A 83 3.555 -7.194 15.058 1.00 1.49 H new ATOM 0 HB2 LEU A 83 1.178 -6.383 13.369 1.00 1.47 H new ATOM 0 HB3 LEU A 83 1.640 -5.666 14.899 1.00 1.47 H new ATOM 0 HG LEU A 83 3.463 -5.708 12.492 1.00 1.34 H new ATOM 0 HD11 LEU A 83 2.732 -3.323 12.123 1.00 1.49 H new ATOM 0 HD12 LEU A 83 1.373 -4.457 11.941 1.00 1.49 H new ATOM 0 HD13 LEU A 83 1.544 -3.505 13.435 1.00 1.49 H new ATOM 0 HD21 LEU A 83 4.568 -3.788 13.627 1.00 1.82 H new ATOM 0 HD22 LEU A 83 3.430 -3.952 14.986 1.00 1.82 H new ATOM 0 HD23 LEU A 83 4.590 -5.255 14.635 1.00 1.82 H new ATOM 1317 N ASP A 84 0.538 -8.522 14.722 1.00 1.32 N ATOM 1318 CA ASP A 84 -0.518 -9.232 15.428 1.00 1.54 C ATOM 1319 C ASP A 84 -0.459 -10.720 15.089 1.00 2.81 C ATOM 1320 O ASP A 84 -1.389 -11.270 14.499 1.00 3.72 O ATOM 1321 CB ASP A 84 -1.889 -8.631 15.091 1.00 2.25 C ATOM 1322 CG ASP A 84 -2.927 -9.213 16.025 1.00 2.84 C ATOM 1323 OD1 ASP A 84 -2.760 -9.021 17.249 1.00 3.55 O ATOM 1324 OD2 ASP A 84 -3.884 -9.856 15.544 1.00 3.60 O ATOM 0 H ASP A 84 0.239 -8.130 13.829 1.00 1.32 H new ATOM 0 HA ASP A 84 -0.368 -9.122 16.502 1.00 1.54 H new ATOM 0 HB2 ASP A 84 -1.859 -7.546 15.191 1.00 2.25 H new ATOM 0 HB3 ASP A 84 -2.151 -8.848 14.055 1.00 2.25 H new ATOM 1329 N ALA A 85 0.663 -11.350 15.422 1.00 3.85 N ATOM 1330 CA ALA A 85 0.956 -12.728 15.080 1.00 5.57 C ATOM 1331 C ALA A 85 1.556 -13.404 16.298 1.00 6.57 C ATOM 1332 O ALA A 85 0.864 -14.176 16.953 1.00 7.68 O ATOM 1333 CB ALA A 85 1.926 -12.764 13.907 1.00 6.51 C ATOM 1334 OXT ALA A 85 2.664 -13.062 16.696 1.00 6.75 O ATOM 0 H ALA A 85 1.410 -10.900 15.951 1.00 3.85 H new ATOM 0 HA ALA A 85 0.048 -13.254 14.786 1.00 5.57 H new ATOM 0 HB1 ALA A 85 2.147 -13.800 13.649 1.00 6.51 H new ATOM 0 HB2 ALA A 85 1.477 -12.264 13.049 1.00 6.51 H new ATOM 0 HB3 ALA A 85 2.849 -12.254 14.182 1.00 6.51 H new TER 1340 ALA A 85 HETATM 1341 N1 GSH A 86 -5.751 -5.293 -4.202 1.00 3.32 N HETATM 1342 CA1 GSH A 86 -7.004 -5.128 -3.504 1.00 1.77 C HETATM 1343 C1 GSH A 86 -6.871 -6.009 -2.273 1.00 2.21 C HETATM 1344 O11 GSH A 86 -7.099 -5.496 -1.188 1.00 2.43 O HETATM 1345 O12 GSH A 86 -6.055 -6.917 -2.359 1.00 3.61 O HETATM 1346 CB1 GSH A 86 -8.189 -5.554 -4.381 1.00 1.42 C HETATM 1347 CG1 GSH A 86 -8.777 -4.314 -5.055 1.00 2.05 C HETATM 1348 CD1 GSH A 86 -9.569 -4.612 -6.314 1.00 1.70 C HETATM 1349 OE1 GSH A 86 -9.883 -5.756 -6.632 1.00 1.77 O HETATM 1350 N2 GSH A 86 -9.859 -3.550 -7.056 1.00 1.74 N HETATM 1351 CA2 GSH A 86 -10.651 -3.619 -8.270 1.00 1.71 C HETATM 1352 C2 GSH A 86 -9.733 -3.962 -9.432 1.00 1.70 C HETATM 1353 O2 GSH A 86 -8.827 -3.180 -9.731 1.00 2.12 O HETATM 1354 CB2 GSH A 86 -11.355 -2.281 -8.520 1.00 2.19 C HETATM 1355 SG2 GSH A 86 -12.617 -1.819 -7.308 1.00 1.76 S HETATM 1356 N3 GSH A 86 -9.939 -5.096 -10.098 1.00 1.80 N HETATM 1357 CA3 GSH A 86 -9.201 -5.444 -11.297 1.00 2.29 C HETATM 1358 C3 GSH A 86 -10.014 -6.425 -12.126 1.00 3.67 C HETATM 1359 O31 GSH A 86 -9.457 -7.420 -12.573 1.00 4.80 O HETATM 1360 O32 GSH A 86 -11.241 -6.402 -12.027 1.00 4.23 O HETATM 0 HN12 GSH A 86 -5.586 -4.796 -5.078 1.00 3.32 H new HETATM 0 HN11 GSH A 86 -5.031 -5.906 -3.820 1.00 3.32 H new HETATM 0 HG13 GSH A 86 -9.424 -3.800 -4.345 1.00 2.05 H new HETATM 0 HG12 GSH A 86 -7.966 -3.629 -5.302 1.00 2.05 H new HETATM 0 HB23 GSH A 86 -10.601 -1.495 -8.549 1.00 2.19 H new HETATM 0 HB22 GSH A 86 -11.819 -2.314 -9.506 1.00 2.19 H new HETATM 0 HB13 GSH A 86 -7.862 -6.273 -5.133 1.00 1.42 H new HETATM 0 HB12 GSH A 86 -8.948 -6.049 -3.775 1.00 1.42 H new HETATM 0 HA32 GSH A 86 -8.989 -4.547 -11.880 1.00 2.29 H new HETATM 0 HA31 GSH A 86 -8.241 -5.885 -11.030 1.00 2.29 H new HETATM 0 HN3 GSH A 86 -10.644 -5.746 -9.751 1.00 1.80 H new HETATM 0 HN2 GSH A 86 -9.508 -2.640 -6.758 1.00 1.74 H new HETATM 0 HA2 GSH A 86 -11.416 -4.389 -8.169 1.00 1.71 H new HETATM 0 HA1 GSH A 86 -7.200 -4.088 -3.242 1.00 1.77 H new