USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 361 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 160:sc= 1.22 (180deg=0.597) USER MOD Single : A 1 LYS NZ :NH3+ 174:sc= -2.59 (180deg=-2.73!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0148 USER MOD Single : A 18 ASN : amide:sc= 0.116 K(o=0.12,f=-5.1!) USER MOD Single : A 19 ASN : amide:sc= -1.68! C(o=-1.7!,f=-13!) USER MOD Single : A 20 TYR OH : rot 80:sc= -0.827 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 24 GLN : amide:sc= -0.048 X(o=-0.048,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -168:sc= 0 (180deg=-0.177) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.571 F(o=-1.5,f=-0.57) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= -0.999 USER MOD Single : A 48 ASN : amide:sc= -2.46! C(o=-2.5!,f=-3.4!) USER MOD Single : A 50 LYS NZ :NH3+ 147:sc= 0 (180deg=-0.0439) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.639 11.154 -3.979 1.00 0.00 N ATOM 2 CA LYS A 1 -1.474 10.430 -4.565 1.00 0.00 C ATOM 3 C LYS A 1 -1.618 8.923 -4.338 1.00 0.00 C ATOM 4 O LYS A 1 -2.188 8.485 -3.358 1.00 0.00 O ATOM 5 CB LYS A 1 -0.257 10.970 -3.816 1.00 0.00 C ATOM 6 CG LYS A 1 -0.264 10.436 -2.382 1.00 0.00 C ATOM 7 CD LYS A 1 1.009 10.884 -1.663 1.00 0.00 C ATOM 8 CE LYS A 1 1.481 9.774 -0.720 1.00 0.00 C ATOM 9 NZ LYS A 1 1.750 10.458 0.575 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.388 12.152 -3.831 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.448 11.093 -4.629 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.894 10.722 -3.068 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.392 10.582 -5.641 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.659 10.668 -4.323 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.274 12.060 -3.810 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.142 10.803 -1.851 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.327 9.348 -2.388 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.788 11.114 -2.390 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.819 11.798 -1.100 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.720 9.001 -0.608 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.377 9.286 -1.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.980 9.749 1.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.551 11.111 0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.907 10.992 0.867 1.00 0.00 H new ATOM 25 N ASP A 2 -1.105 8.126 -5.236 1.00 0.00 N ATOM 26 CA ASP A 2 -1.214 6.647 -5.070 1.00 0.00 C ATOM 27 C ASP A 2 0.127 6.068 -4.612 1.00 0.00 C ATOM 28 O ASP A 2 1.145 6.730 -4.650 1.00 0.00 O ATOM 29 CB ASP A 2 -1.579 6.113 -6.457 1.00 0.00 C ATOM 30 CG ASP A 2 -2.651 7.005 -7.087 1.00 0.00 C ATOM 31 OD1 ASP A 2 -3.515 7.465 -6.358 1.00 0.00 O ATOM 32 OD2 ASP A 2 -2.590 7.215 -8.287 1.00 0.00 O ATOM 0 H ASP A 2 -0.616 8.434 -6.076 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.956 6.372 -4.320 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.694 6.088 -7.092 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.944 5.089 -6.379 1.00 0.00 H new ATOM 37 N GLY A 3 0.137 4.835 -4.181 1.00 0.00 N ATOM 38 CA GLY A 3 1.416 4.221 -3.725 1.00 0.00 C ATOM 39 C GLY A 3 1.126 2.961 -2.911 1.00 0.00 C ATOM 40 O GLY A 3 0.016 2.466 -2.881 1.00 0.00 O ATOM 0 H GLY A 3 -0.682 4.229 -4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.038 3.974 -4.585 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.977 4.934 -3.121 1.00 0.00 H new ATOM 44 N TYR A 4 2.119 2.446 -2.242 1.00 0.00 N ATOM 45 CA TYR A 4 1.917 1.223 -1.413 1.00 0.00 C ATOM 46 C TYR A 4 2.100 1.578 0.061 1.00 0.00 C ATOM 47 O TYR A 4 3.113 2.130 0.438 1.00 0.00 O ATOM 48 CB TYR A 4 3.009 0.242 -1.851 1.00 0.00 C ATOM 49 CG TYR A 4 2.924 -0.004 -3.339 1.00 0.00 C ATOM 50 CD1 TYR A 4 3.368 0.975 -4.235 1.00 0.00 C ATOM 51 CD2 TYR A 4 2.411 -1.215 -3.821 1.00 0.00 C ATOM 52 CE1 TYR A 4 3.298 0.745 -5.614 1.00 0.00 C ATOM 53 CE2 TYR A 4 2.342 -1.445 -5.200 1.00 0.00 C ATOM 54 CZ TYR A 4 2.785 -0.465 -6.096 1.00 0.00 C ATOM 55 OH TYR A 4 2.716 -0.691 -7.455 1.00 0.00 O ATOM 0 H TYR A 4 3.068 2.821 -2.233 1.00 0.00 H new ATOM 0 HA TYR A 4 0.921 0.799 -1.540 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.991 0.642 -1.597 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.899 -0.699 -1.313 1.00 0.00 H new ATOM 0 HD1 TYR A 4 3.765 1.908 -3.863 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.069 -1.971 -3.129 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.640 1.501 -6.306 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.947 -2.379 -5.573 1.00 0.00 H new ATOM 0 HH TYR A 4 2.336 -1.579 -7.620 1.00 0.00 H new ATOM 65 N PRO A 5 1.117 1.250 0.852 1.00 0.00 N ATOM 66 CA PRO A 5 1.193 1.547 2.299 1.00 0.00 C ATOM 67 C PRO A 5 2.243 0.657 2.959 1.00 0.00 C ATOM 68 O PRO A 5 2.332 -0.525 2.689 1.00 0.00 O ATOM 69 CB PRO A 5 -0.203 1.222 2.811 1.00 0.00 C ATOM 70 CG PRO A 5 -0.751 0.239 1.826 1.00 0.00 C ATOM 71 CD PRO A 5 -0.135 0.578 0.491 1.00 0.00 C ATOM 0 HA PRO A 5 1.482 2.575 2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.168 0.799 3.815 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.823 2.117 2.864 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.504 -0.782 2.119 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.838 0.303 1.779 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.047 -0.316 -0.106 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.784 1.227 -0.097 1.00 0.00 H new ATOM 79 N VAL A 6 3.040 1.217 3.816 1.00 0.00 N ATOM 80 CA VAL A 6 4.094 0.406 4.492 1.00 0.00 C ATOM 81 C VAL A 6 3.656 0.035 5.906 1.00 0.00 C ATOM 82 O VAL A 6 2.625 0.465 6.385 1.00 0.00 O ATOM 83 CB VAL A 6 5.329 1.304 4.535 1.00 0.00 C ATOM 84 CG1 VAL A 6 5.760 1.645 3.109 1.00 0.00 C ATOM 85 CG2 VAL A 6 4.999 2.592 5.294 1.00 0.00 C ATOM 0 H VAL A 6 3.012 2.201 4.081 1.00 0.00 H new ATOM 0 HA VAL A 6 4.289 -0.528 3.965 1.00 0.00 H new ATOM 0 HB VAL A 6 6.140 0.783 5.044 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.641 2.286 3.139 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.997 0.727 2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.950 2.166 2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.881 3.232 5.324 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.188 3.115 4.788 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.693 2.347 6.311 1.00 0.00 H new ATOM 95 N ASP A 7 4.437 -0.760 6.578 1.00 0.00 N ATOM 96 CA ASP A 7 4.074 -1.162 7.966 1.00 0.00 C ATOM 97 C ASP A 7 4.752 -0.230 8.974 1.00 0.00 C ATOM 98 O ASP A 7 5.395 0.734 8.608 1.00 0.00 O ATOM 99 CB ASP A 7 4.589 -2.594 8.117 1.00 0.00 C ATOM 100 CG ASP A 7 6.118 -2.589 8.121 1.00 0.00 C ATOM 101 OD1 ASP A 7 6.688 -1.636 7.618 1.00 0.00 O ATOM 102 OD2 ASP A 7 6.693 -3.539 8.625 1.00 0.00 O ATOM 0 H ASP A 7 5.312 -1.150 6.228 1.00 0.00 H new ATOM 0 HA ASP A 7 3.001 -1.101 8.149 1.00 0.00 H new ATOM 0 HB2 ASP A 7 4.214 -3.031 9.042 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.219 -3.213 7.300 1.00 0.00 H new ATOM 107 N SER A 8 4.608 -0.506 10.240 1.00 0.00 N ATOM 108 CA SER A 8 5.235 0.369 11.275 1.00 0.00 C ATOM 109 C SER A 8 6.749 0.479 11.058 1.00 0.00 C ATOM 110 O SER A 8 7.396 1.352 11.602 1.00 0.00 O ATOM 111 CB SER A 8 4.934 -0.320 12.606 1.00 0.00 C ATOM 112 OG SER A 8 5.967 -1.251 12.897 1.00 0.00 O ATOM 0 H SER A 8 4.083 -1.300 10.605 1.00 0.00 H new ATOM 0 HA SER A 8 4.844 1.386 11.237 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.860 0.420 13.403 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.972 -0.831 12.555 1.00 0.00 H new ATOM 0 HG SER A 8 5.778 -1.693 13.751 1.00 0.00 H new ATOM 118 N LYS A 9 7.323 -0.395 10.276 1.00 0.00 N ATOM 119 CA LYS A 9 8.797 -0.323 10.045 1.00 0.00 C ATOM 120 C LYS A 9 9.102 0.344 8.701 1.00 0.00 C ATOM 121 O LYS A 9 10.142 0.948 8.522 1.00 0.00 O ATOM 122 CB LYS A 9 9.278 -1.773 10.039 1.00 0.00 C ATOM 123 CG LYS A 9 10.733 -1.824 10.512 1.00 0.00 C ATOM 124 CD LYS A 9 11.112 -3.266 10.851 1.00 0.00 C ATOM 125 CE LYS A 9 12.628 -3.366 11.040 1.00 0.00 C ATOM 126 NZ LYS A 9 12.954 -4.794 10.766 1.00 0.00 N ATOM 0 H LYS A 9 6.841 -1.151 9.790 1.00 0.00 H new ATOM 0 HA LYS A 9 9.296 0.270 10.812 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.650 -2.380 10.691 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.194 -2.192 9.036 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.392 -1.437 9.735 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.864 -1.188 11.387 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.600 -3.584 11.759 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.790 -3.935 10.053 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.156 -2.702 10.356 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.920 -3.081 12.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.977 -4.944 10.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.442 -5.402 11.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.671 -5.035 9.795 1.00 0.00 H new ATOM 140 N GLY A 10 8.211 0.243 7.752 1.00 0.00 N ATOM 141 CA GLY A 10 8.468 0.876 6.428 1.00 0.00 C ATOM 142 C GLY A 10 8.415 -0.186 5.325 1.00 0.00 C ATOM 143 O GLY A 10 8.533 0.118 4.155 1.00 0.00 O ATOM 0 H GLY A 10 7.321 -0.248 7.836 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.726 1.651 6.235 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.444 1.362 6.431 1.00 0.00 H new ATOM 147 N CYS A 11 8.241 -1.430 5.686 1.00 0.00 N ATOM 148 CA CYS A 11 8.185 -2.505 4.653 1.00 0.00 C ATOM 149 C CYS A 11 6.802 -2.537 3.996 1.00 0.00 C ATOM 150 O CYS A 11 5.788 -2.425 4.656 1.00 0.00 O ATOM 151 CB CYS A 11 8.447 -3.805 5.416 1.00 0.00 C ATOM 152 SG CYS A 11 10.072 -3.728 6.212 1.00 0.00 S ATOM 0 H CYS A 11 8.135 -1.747 6.650 1.00 0.00 H new ATOM 0 HA CYS A 11 8.911 -2.348 3.856 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.671 -3.961 6.166 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.406 -4.654 4.733 1.00 0.00 H new ATOM 0 HG CYS A 11 10.290 -4.833 6.861 1.00 0.00 H new ATOM 157 N LYS A 12 6.756 -2.685 2.700 1.00 0.00 N ATOM 158 CA LYS A 12 5.441 -2.719 1.996 1.00 0.00 C ATOM 159 C LYS A 12 4.511 -3.743 2.652 1.00 0.00 C ATOM 160 O LYS A 12 4.949 -4.744 3.184 1.00 0.00 O ATOM 161 CB LYS A 12 5.766 -3.140 0.563 1.00 0.00 C ATOM 162 CG LYS A 12 6.534 -2.020 -0.140 1.00 0.00 C ATOM 163 CD LYS A 12 6.403 -2.186 -1.656 1.00 0.00 C ATOM 164 CE LYS A 12 7.783 -2.453 -2.260 1.00 0.00 C ATOM 165 NZ LYS A 12 7.694 -1.946 -3.658 1.00 0.00 N ATOM 0 H LYS A 12 7.573 -2.784 2.097 1.00 0.00 H new ATOM 0 HA LYS A 12 4.932 -1.756 2.035 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.360 -4.054 0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.846 -3.360 0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.144 -1.049 0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.584 -2.047 0.150 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.728 -3.010 -1.885 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.970 -1.287 -2.095 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.565 -1.938 -1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.024 -3.516 -2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.604 -2.094 -4.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.946 -2.459 -4.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.470 -0.931 -3.645 1.00 0.00 H new ATOM 179 N LEU A 13 3.230 -3.500 2.609 1.00 0.00 N ATOM 180 CA LEU A 13 2.266 -4.459 3.221 1.00 0.00 C ATOM 181 C LEU A 13 1.841 -5.503 2.182 1.00 0.00 C ATOM 182 O LEU A 13 1.058 -5.228 1.295 1.00 0.00 O ATOM 183 CB LEU A 13 1.074 -3.596 3.654 1.00 0.00 C ATOM 184 CG LEU A 13 -0.184 -4.462 3.775 1.00 0.00 C ATOM 185 CD1 LEU A 13 -0.007 -5.469 4.912 1.00 0.00 C ATOM 186 CD2 LEU A 13 -1.389 -3.569 4.074 1.00 0.00 C ATOM 0 H LEU A 13 2.808 -2.678 2.176 1.00 0.00 H new ATOM 0 HA LEU A 13 2.692 -5.007 4.062 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.289 -3.117 4.609 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.909 -2.799 2.929 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.346 -4.996 2.839 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.903 -6.084 4.996 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.852 -6.106 4.703 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.156 -4.936 5.848 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.285 -4.184 4.160 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.223 -3.036 5.010 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.519 -2.850 3.265 1.00 0.00 H new ATOM 198 N SER A 14 2.354 -6.699 2.286 1.00 0.00 N ATOM 199 CA SER A 14 1.983 -7.758 1.305 1.00 0.00 C ATOM 200 C SER A 14 0.530 -8.193 1.513 1.00 0.00 C ATOM 201 O SER A 14 0.048 -8.269 2.625 1.00 0.00 O ATOM 202 CB SER A 14 2.938 -8.916 1.592 1.00 0.00 C ATOM 203 OG SER A 14 4.248 -8.404 1.793 1.00 0.00 O ATOM 0 H SER A 14 3.014 -6.988 3.008 1.00 0.00 H new ATOM 0 HA SER A 14 2.062 -7.410 0.275 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.609 -9.463 2.475 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.934 -9.621 0.760 1.00 0.00 H new ATOM 0 HG SER A 14 4.863 -9.144 1.979 1.00 0.00 H new ATOM 209 N CYS A 15 -0.170 -8.478 0.448 1.00 0.00 N ATOM 210 CA CYS A 15 -1.592 -8.908 0.583 1.00 0.00 C ATOM 211 C CYS A 15 -1.879 -10.091 -0.345 1.00 0.00 C ATOM 212 O CYS A 15 -1.112 -10.393 -1.237 1.00 0.00 O ATOM 213 CB CYS A 15 -2.417 -7.690 0.166 1.00 0.00 C ATOM 214 SG CYS A 15 -1.771 -7.020 -1.388 1.00 0.00 S ATOM 0 H CYS A 15 0.181 -8.432 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.828 -9.234 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.463 -7.971 0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.379 -6.929 0.945 1.00 0.00 H new ATOM 219 N VAL A 16 -2.979 -10.763 -0.141 1.00 0.00 N ATOM 220 CA VAL A 16 -3.316 -11.927 -1.011 1.00 0.00 C ATOM 221 C VAL A 16 -4.757 -11.810 -1.510 1.00 0.00 C ATOM 222 O VAL A 16 -5.344 -12.767 -1.974 1.00 0.00 O ATOM 223 CB VAL A 16 -3.158 -13.152 -0.110 1.00 0.00 C ATOM 224 CG1 VAL A 16 -4.307 -13.197 0.900 1.00 0.00 C ATOM 225 CG2 VAL A 16 -3.183 -14.420 -0.967 1.00 0.00 C ATOM 0 H VAL A 16 -3.659 -10.557 0.590 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.678 -11.985 -1.893 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.209 -13.090 0.423 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.193 -14.071 1.542 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.291 -12.294 1.510 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.257 -13.258 0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.070 -15.295 -0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.132 -14.480 -1.500 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.364 -14.389 -1.686 1.00 0.00 H new ATOM 235 N ALA A 17 -5.332 -10.643 -1.415 1.00 0.00 N ATOM 236 CA ALA A 17 -6.736 -10.464 -1.878 1.00 0.00 C ATOM 237 C ALA A 17 -7.012 -8.985 -2.162 1.00 0.00 C ATOM 238 O ALA A 17 -6.292 -8.114 -1.717 1.00 0.00 O ATOM 239 CB ALA A 17 -7.593 -10.959 -0.716 1.00 0.00 C ATOM 0 H ALA A 17 -4.890 -9.805 -1.037 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.945 -11.006 -2.800 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.647 -10.862 -0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.364 -12.005 -0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.381 -10.364 0.172 1.00 0.00 H new ATOM 245 N ASN A 18 -8.046 -8.694 -2.903 1.00 0.00 N ATOM 246 CA ASN A 18 -8.357 -7.270 -3.219 1.00 0.00 C ATOM 247 C ASN A 18 -9.205 -6.641 -2.110 1.00 0.00 C ATOM 248 O ASN A 18 -9.023 -5.493 -1.756 1.00 0.00 O ATOM 249 CB ASN A 18 -9.140 -7.317 -4.530 1.00 0.00 C ATOM 250 CG ASN A 18 -8.161 -7.338 -5.705 1.00 0.00 C ATOM 251 OD1 ASN A 18 -6.963 -7.382 -5.511 1.00 0.00 O ATOM 252 ND2 ASN A 18 -8.623 -7.309 -6.924 1.00 0.00 N ATOM 0 H ASN A 18 -8.688 -9.379 -3.303 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.454 -6.665 -3.301 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -9.775 -8.202 -4.556 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -9.797 -6.451 -4.605 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.978 -7.323 -7.714 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.629 -7.272 -7.087 1.00 0.00 H new ATOM 259 N ASN A 19 -10.135 -7.375 -1.560 1.00 0.00 N ATOM 260 CA ASN A 19 -10.987 -6.798 -0.481 1.00 0.00 C ATOM 261 C ASN A 19 -10.116 -6.334 0.691 1.00 0.00 C ATOM 262 O ASN A 19 -10.288 -5.247 1.206 1.00 0.00 O ATOM 263 CB ASN A 19 -11.933 -7.926 -0.056 1.00 0.00 C ATOM 264 CG ASN A 19 -11.133 -9.086 0.534 1.00 0.00 C ATOM 265 OD1 ASN A 19 -9.970 -9.253 0.231 1.00 0.00 O ATOM 266 ND2 ASN A 19 -11.714 -9.905 1.367 1.00 0.00 N ATOM 0 H ASN A 19 -10.341 -8.343 -1.809 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.544 -5.924 -0.820 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -12.647 -7.555 0.679 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.510 -8.271 -0.914 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.191 -10.686 1.763 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.692 -9.765 1.622 1.00 0.00 H new ATOM 273 N TYR A 20 -9.178 -7.137 1.112 1.00 0.00 N ATOM 274 CA TYR A 20 -8.304 -6.715 2.244 1.00 0.00 C ATOM 275 C TYR A 20 -7.817 -5.284 2.011 1.00 0.00 C ATOM 276 O TYR A 20 -8.025 -4.404 2.823 1.00 0.00 O ATOM 277 CB TYR A 20 -7.123 -7.685 2.229 1.00 0.00 C ATOM 278 CG TYR A 20 -6.051 -7.173 3.161 1.00 0.00 C ATOM 279 CD1 TYR A 20 -6.353 -6.935 4.506 1.00 0.00 C ATOM 280 CD2 TYR A 20 -4.758 -6.934 2.680 1.00 0.00 C ATOM 281 CE1 TYR A 20 -5.363 -6.457 5.372 1.00 0.00 C ATOM 282 CE2 TYR A 20 -3.767 -6.456 3.546 1.00 0.00 C ATOM 283 CZ TYR A 20 -4.069 -6.219 4.893 1.00 0.00 C ATOM 284 OH TYR A 20 -3.093 -5.747 5.747 1.00 0.00 O ATOM 0 H TYR A 20 -8.979 -8.060 0.725 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.828 -6.734 3.200 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.448 -8.678 2.539 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.728 -7.781 1.218 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.351 -7.120 4.876 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.525 -7.118 1.642 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.597 -6.272 6.410 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.770 -6.270 3.175 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.735 -6.490 6.277 1.00 0.00 H new ATOM 294 N CYS A 21 -7.174 -5.046 0.900 1.00 0.00 N ATOM 295 CA CYS A 21 -6.676 -3.674 0.602 1.00 0.00 C ATOM 296 C CYS A 21 -7.857 -2.739 0.332 1.00 0.00 C ATOM 297 O CYS A 21 -7.824 -1.569 0.657 1.00 0.00 O ATOM 298 CB CYS A 21 -5.819 -3.828 -0.654 1.00 0.00 C ATOM 299 SG CYS A 21 -4.218 -4.543 -0.208 1.00 0.00 S ATOM 0 H CYS A 21 -6.972 -5.745 0.185 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.110 -3.248 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.326 -4.467 -1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.676 -2.858 -1.131 1.00 0.00 H new ATOM 304 N ASP A 22 -8.903 -3.249 -0.260 1.00 0.00 N ATOM 305 CA ASP A 22 -10.086 -2.392 -0.547 1.00 0.00 C ATOM 306 C ASP A 22 -10.506 -1.639 0.717 1.00 0.00 C ATOM 307 O ASP A 22 -10.696 -0.438 0.702 1.00 0.00 O ATOM 308 CB ASP A 22 -11.184 -3.361 -0.985 1.00 0.00 C ATOM 309 CG ASP A 22 -12.322 -2.577 -1.640 1.00 0.00 C ATOM 310 OD1 ASP A 22 -12.303 -1.360 -1.553 1.00 0.00 O ATOM 311 OD2 ASP A 22 -13.194 -3.206 -2.217 1.00 0.00 O ATOM 0 H ASP A 22 -8.988 -4.221 -0.557 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.879 -1.643 -1.311 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.781 -4.092 -1.686 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.558 -3.917 -0.125 1.00 0.00 H new ATOM 316 N ASN A 23 -10.648 -2.333 1.814 1.00 0.00 N ATOM 317 CA ASN A 23 -11.048 -1.652 3.078 1.00 0.00 C ATOM 318 C ASN A 23 -9.888 -0.804 3.602 1.00 0.00 C ATOM 319 O ASN A 23 -10.042 0.365 3.895 1.00 0.00 O ATOM 320 CB ASN A 23 -11.374 -2.781 4.056 1.00 0.00 C ATOM 321 CG ASN A 23 -12.147 -2.213 5.248 1.00 0.00 C ATOM 322 OD1 ASN A 23 -13.171 -1.583 5.078 1.00 0.00 O ATOM 323 ND2 ASN A 23 -11.695 -2.408 6.458 1.00 0.00 N ATOM 0 H ASN A 23 -10.505 -3.340 1.889 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.897 -0.983 2.938 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.965 -3.549 3.558 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.455 -3.258 4.398 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.202 -2.031 7.259 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.835 -2.937 6.602 1.00 0.00 H new ATOM 330 N GLN A 24 -8.722 -1.383 3.713 1.00 0.00 N ATOM 331 CA GLN A 24 -7.550 -0.607 4.208 1.00 0.00 C ATOM 332 C GLN A 24 -7.442 0.711 3.437 1.00 0.00 C ATOM 333 O GLN A 24 -7.606 1.781 3.990 1.00 0.00 O ATOM 334 CB GLN A 24 -6.338 -1.496 3.924 1.00 0.00 C ATOM 335 CG GLN A 24 -5.081 -0.853 4.513 1.00 0.00 C ATOM 336 CD GLN A 24 -4.960 -1.226 5.991 1.00 0.00 C ATOM 337 OE1 GLN A 24 -4.341 -2.215 6.331 1.00 0.00 O ATOM 338 NE2 GLN A 24 -5.532 -0.472 6.890 1.00 0.00 N ATOM 0 H GLN A 24 -8.532 -2.358 3.482 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.629 -0.357 5.266 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.490 -2.485 4.357 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.219 -1.634 2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.199 -1.190 3.969 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.129 0.230 4.403 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.051 0.358 6.604 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.460 -0.713 7.879 1.00 0.00 H new ATOM 347 N CYS A 25 -7.176 0.640 2.161 1.00 0.00 N ATOM 348 CA CYS A 25 -7.067 1.887 1.352 1.00 0.00 C ATOM 349 C CYS A 25 -8.246 2.811 1.662 1.00 0.00 C ATOM 350 O CYS A 25 -8.071 3.963 2.006 1.00 0.00 O ATOM 351 CB CYS A 25 -7.120 1.421 -0.102 1.00 0.00 C ATOM 352 SG CYS A 25 -5.711 0.335 -0.444 1.00 0.00 S ATOM 0 H CYS A 25 -7.030 -0.227 1.644 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.155 2.445 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.054 0.892 -0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.100 2.281 -0.771 1.00 0.00 H new ATOM 357 N LYS A 26 -9.446 2.310 1.548 1.00 0.00 N ATOM 358 CA LYS A 26 -10.637 3.156 1.842 1.00 0.00 C ATOM 359 C LYS A 26 -10.399 3.953 3.125 1.00 0.00 C ATOM 360 O LYS A 26 -10.476 5.165 3.138 1.00 0.00 O ATOM 361 CB LYS A 26 -11.793 2.168 2.022 1.00 0.00 C ATOM 362 CG LYS A 26 -13.072 2.927 2.388 1.00 0.00 C ATOM 363 CD LYS A 26 -14.189 1.924 2.695 1.00 0.00 C ATOM 364 CE LYS A 26 -14.555 1.159 1.420 1.00 0.00 C ATOM 365 NZ LYS A 26 -15.496 0.089 1.861 1.00 0.00 N ATOM 0 H LYS A 26 -9.653 1.352 1.264 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.845 3.876 1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.946 1.601 1.103 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.550 1.448 2.804 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.894 3.566 3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.369 3.579 1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -13.864 1.228 3.469 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -15.064 2.446 3.082 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -15.022 1.817 0.687 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.669 0.734 0.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.789 -0.476 1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -15.022 -0.526 2.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -16.333 0.522 2.300 1.00 0.00 H new ATOM 379 N MET A 27 -10.098 3.283 4.203 1.00 0.00 N ATOM 380 CA MET A 27 -9.844 4.010 5.477 1.00 0.00 C ATOM 381 C MET A 27 -8.760 5.069 5.256 1.00 0.00 C ATOM 382 O MET A 27 -8.705 6.070 5.944 1.00 0.00 O ATOM 383 CB MET A 27 -9.366 2.937 6.458 1.00 0.00 C ATOM 384 CG MET A 27 -10.576 2.307 7.152 1.00 0.00 C ATOM 385 SD MET A 27 -10.324 2.325 8.945 1.00 0.00 S ATOM 386 CE MET A 27 -8.978 1.117 8.995 1.00 0.00 C ATOM 0 H MET A 27 -10.017 2.268 4.256 1.00 0.00 H new ATOM 0 HA MET A 27 -10.727 4.528 5.850 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.797 2.172 5.929 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.697 3.377 7.198 1.00 0.00 H new ATOM 0 HG2 MET A 27 -11.482 2.857 6.896 1.00 0.00 H new ATOM 0 HG3 MET A 27 -10.715 1.283 6.804 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.802 0.810 10.026 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.249 0.246 8.398 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.071 1.566 8.591 1.00 0.00 H new ATOM 396 N LYS A 28 -7.903 4.859 4.291 1.00 0.00 N ATOM 397 CA LYS A 28 -6.826 5.856 4.012 1.00 0.00 C ATOM 398 C LYS A 28 -7.327 6.894 3.003 1.00 0.00 C ATOM 399 O LYS A 28 -6.555 7.580 2.363 1.00 0.00 O ATOM 400 CB LYS A 28 -5.671 5.046 3.419 1.00 0.00 C ATOM 401 CG LYS A 28 -5.297 3.909 4.373 1.00 0.00 C ATOM 402 CD LYS A 28 -3.796 3.963 4.669 1.00 0.00 C ATOM 403 CE LYS A 28 -3.566 3.778 6.171 1.00 0.00 C ATOM 404 NZ LYS A 28 -2.877 5.024 6.610 1.00 0.00 N ATOM 0 H LYS A 28 -7.902 4.040 3.683 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.520 6.397 4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.959 4.640 2.449 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.809 5.692 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.864 3.996 5.300 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.557 2.948 3.929 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.276 3.184 4.112 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.384 4.918 4.342 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.508 3.640 6.701 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.956 2.897 6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.685 4.973 7.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.980 5.125 6.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.485 5.845 6.413 1.00 0.00 H new ATOM 418 N LYS A 29 -8.620 7.008 2.858 1.00 0.00 N ATOM 419 CA LYS A 29 -9.190 7.995 1.893 1.00 0.00 C ATOM 420 C LYS A 29 -8.718 7.688 0.471 1.00 0.00 C ATOM 421 O LYS A 29 -8.430 8.582 -0.301 1.00 0.00 O ATOM 422 CB LYS A 29 -8.663 9.357 2.342 1.00 0.00 C ATOM 423 CG LYS A 29 -9.323 10.453 1.501 1.00 0.00 C ATOM 424 CD LYS A 29 -8.251 11.394 0.952 1.00 0.00 C ATOM 425 CE LYS A 29 -8.892 12.737 0.591 1.00 0.00 C ATOM 426 NZ LYS A 29 -8.054 13.282 -0.514 1.00 0.00 N ATOM 0 H LYS A 29 -9.310 6.457 3.369 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.279 7.964 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.878 9.513 3.399 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.580 9.397 2.228 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.885 10.007 0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.035 11.012 2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.466 11.541 1.693 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.781 10.954 0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.927 12.607 0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.903 13.412 1.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.432 14.203 -0.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.076 13.402 -0.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.068 12.623 -1.318 1.00 0.00 H new ATOM 440 N ALA A 30 -8.641 6.436 0.114 1.00 0.00 N ATOM 441 CA ALA A 30 -8.192 6.084 -1.263 1.00 0.00 C ATOM 442 C ALA A 30 -9.368 5.538 -2.076 1.00 0.00 C ATOM 443 O ALA A 30 -10.412 5.224 -1.538 1.00 0.00 O ATOM 444 CB ALA A 30 -7.122 5.008 -1.072 1.00 0.00 C ATOM 0 H ALA A 30 -8.869 5.643 0.714 1.00 0.00 H new ATOM 0 HA ALA A 30 -7.805 6.947 -1.805 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.742 4.696 -2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.304 5.410 -0.474 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.557 4.149 -0.561 1.00 0.00 H new ATOM 450 N SER A 31 -9.211 5.426 -3.366 1.00 0.00 N ATOM 451 CA SER A 31 -10.326 4.903 -4.208 1.00 0.00 C ATOM 452 C SER A 31 -9.945 3.549 -4.814 1.00 0.00 C ATOM 453 O SER A 31 -10.745 2.636 -4.866 1.00 0.00 O ATOM 454 CB SER A 31 -10.514 5.945 -5.309 1.00 0.00 C ATOM 455 OG SER A 31 -11.868 6.378 -5.321 1.00 0.00 O ATOM 0 H SER A 31 -8.361 5.673 -3.874 1.00 0.00 H new ATOM 0 HA SER A 31 -11.238 4.748 -3.631 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.851 6.793 -5.140 1.00 0.00 H new ATOM 0 HB3 SER A 31 -10.248 5.520 -6.277 1.00 0.00 H new ATOM 0 HG SER A 31 -11.991 7.048 -6.026 1.00 0.00 H new ATOM 461 N GLY A 32 -8.731 3.412 -5.274 1.00 0.00 N ATOM 462 CA GLY A 32 -8.306 2.117 -5.877 1.00 0.00 C ATOM 463 C GLY A 32 -7.437 1.348 -4.882 1.00 0.00 C ATOM 464 O GLY A 32 -6.228 1.475 -4.871 1.00 0.00 O ATOM 0 H GLY A 32 -8.016 4.140 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.181 1.525 -6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.750 2.298 -6.797 1.00 0.00 H new ATOM 468 N GLY A 33 -8.041 0.548 -4.046 1.00 0.00 N ATOM 469 CA GLY A 33 -7.245 -0.229 -3.055 1.00 0.00 C ATOM 470 C GLY A 33 -7.371 -1.720 -3.360 1.00 0.00 C ATOM 471 O GLY A 33 -8.428 -2.305 -3.231 1.00 0.00 O ATOM 0 H GLY A 33 -9.049 0.399 -4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.199 0.074 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.599 -0.022 -2.045 1.00 0.00 H new ATOM 475 N HIS A 34 -6.299 -2.339 -3.763 1.00 0.00 N ATOM 476 CA HIS A 34 -6.352 -3.796 -4.076 1.00 0.00 C ATOM 477 C HIS A 34 -4.968 -4.426 -3.897 1.00 0.00 C ATOM 478 O HIS A 34 -4.052 -3.804 -3.395 1.00 0.00 O ATOM 479 CB HIS A 34 -6.800 -3.875 -5.537 1.00 0.00 C ATOM 480 CG HIS A 34 -5.776 -3.214 -6.420 1.00 0.00 C ATOM 481 ND1 HIS A 34 -4.501 -3.575 -6.777 1.00 0.00 N flip ATOM 482 CD2 HIS A 34 -6.025 -2.014 -7.069 1.00 0.00 C flip ATOM 483 CE1 HIS A 34 -3.965 -2.618 -7.635 1.00 0.00 C flip ATOM 484 NE2 HIS A 34 -4.925 -1.700 -7.777 1.00 0.00 N flip ATOM 0 H HIS A 34 -5.387 -1.901 -3.890 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.031 -4.336 -3.416 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.930 -4.916 -5.831 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -7.767 -3.387 -5.657 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -6.936 -1.437 -7.016 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -2.985 -2.618 -8.088 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.835 -0.863 -8.352 1.00 0.00 H new ATOM 492 N CYS A 35 -4.810 -5.658 -4.297 1.00 0.00 N ATOM 493 CA CYS A 35 -3.486 -6.328 -4.143 1.00 0.00 C ATOM 494 C CYS A 35 -2.810 -6.498 -5.506 1.00 0.00 C ATOM 495 O CYS A 35 -3.380 -7.041 -6.431 1.00 0.00 O ATOM 496 CB CYS A 35 -3.803 -7.692 -3.529 1.00 0.00 C ATOM 497 SG CYS A 35 -2.307 -8.383 -2.780 1.00 0.00 S ATOM 0 H CYS A 35 -5.539 -6.230 -4.723 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.802 -5.748 -3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.585 -7.590 -2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.184 -8.367 -4.295 1.00 0.00 H new ATOM 502 N TYR A 36 -1.594 -6.041 -5.632 1.00 0.00 N ATOM 503 CA TYR A 36 -0.872 -6.176 -6.930 1.00 0.00 C ATOM 504 C TYR A 36 0.604 -6.488 -6.674 1.00 0.00 C ATOM 505 O TYR A 36 1.266 -5.813 -5.911 1.00 0.00 O ATOM 506 CB TYR A 36 -1.020 -4.816 -7.611 1.00 0.00 C ATOM 507 CG TYR A 36 -1.251 -5.012 -9.090 1.00 0.00 C ATOM 508 CD1 TYR A 36 -2.514 -5.394 -9.559 1.00 0.00 C ATOM 509 CD2 TYR A 36 -0.202 -4.808 -9.993 1.00 0.00 C ATOM 510 CE1 TYR A 36 -2.727 -5.570 -10.932 1.00 0.00 C ATOM 511 CE2 TYR A 36 -0.414 -4.983 -11.365 1.00 0.00 C ATOM 512 CZ TYR A 36 -1.676 -5.364 -11.835 1.00 0.00 C ATOM 513 OH TYR A 36 -1.885 -5.536 -13.188 1.00 0.00 O ATOM 0 H TYR A 36 -1.068 -5.579 -4.890 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.271 -6.983 -7.545 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.853 -4.267 -7.172 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.124 -4.217 -7.449 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.324 -5.553 -8.862 1.00 0.00 H new ATOM 0 HD2 TYR A 36 0.772 -4.515 -9.631 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.701 -5.864 -11.294 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.396 -4.824 -12.061 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.054 -5.352 -13.673 1.00 0.00 H new ATOM 523 N ALA A 37 1.125 -7.506 -7.302 1.00 0.00 N ATOM 524 CA ALA A 37 2.558 -7.858 -7.090 1.00 0.00 C ATOM 525 C ALA A 37 2.775 -8.343 -5.654 1.00 0.00 C ATOM 526 O ALA A 37 3.837 -8.177 -5.087 1.00 0.00 O ATOM 527 CB ALA A 37 3.330 -6.561 -7.340 1.00 0.00 C ATOM 0 H ALA A 37 0.621 -8.109 -7.952 1.00 0.00 H new ATOM 0 HA ALA A 37 2.887 -8.660 -7.751 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.396 -6.740 -7.203 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.148 -6.220 -8.359 1.00 0.00 H new ATOM 0 HB3 ALA A 37 2.997 -5.798 -6.637 1.00 0.00 H new ATOM 533 N MET A 38 1.778 -8.943 -5.061 1.00 0.00 N ATOM 534 CA MET A 38 1.928 -9.441 -3.662 1.00 0.00 C ATOM 535 C MET A 38 2.024 -8.266 -2.684 1.00 0.00 C ATOM 536 O MET A 38 2.252 -8.449 -1.505 1.00 0.00 O ATOM 537 CB MET A 38 3.229 -10.248 -3.660 1.00 0.00 C ATOM 538 CG MET A 38 2.965 -11.651 -3.111 1.00 0.00 C ATOM 539 SD MET A 38 3.202 -12.870 -4.428 1.00 0.00 S ATOM 540 CE MET A 38 3.877 -14.193 -3.393 1.00 0.00 C ATOM 0 H MET A 38 0.865 -9.110 -5.485 1.00 0.00 H new ATOM 0 HA MET A 38 1.075 -10.044 -3.349 1.00 0.00 H new ATOM 0 HB2 MET A 38 3.630 -10.312 -4.672 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.980 -9.744 -3.051 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.640 -11.861 -2.281 1.00 0.00 H new ATOM 0 HG3 MET A 38 1.949 -11.715 -2.720 1.00 0.00 H new ATOM 0 HE1 MET A 38 4.100 -15.062 -4.012 1.00 0.00 H new ATOM 0 HE2 MET A 38 4.791 -13.847 -2.911 1.00 0.00 H new ATOM 0 HE3 MET A 38 3.147 -14.468 -2.632 1.00 0.00 H new ATOM 550 N SER A 39 1.850 -7.061 -3.159 1.00 0.00 N ATOM 551 CA SER A 39 1.933 -5.882 -2.247 1.00 0.00 C ATOM 552 C SER A 39 0.632 -5.073 -2.309 1.00 0.00 C ATOM 553 O SER A 39 0.034 -4.924 -3.356 1.00 0.00 O ATOM 554 CB SER A 39 3.106 -5.057 -2.774 1.00 0.00 C ATOM 555 OG SER A 39 4.089 -5.930 -3.314 1.00 0.00 O ATOM 0 H SER A 39 1.655 -6.842 -4.136 1.00 0.00 H new ATOM 0 HA SER A 39 2.075 -6.172 -1.206 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.761 -4.361 -3.539 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.536 -4.460 -1.970 1.00 0.00 H new ATOM 0 HG SER A 39 4.842 -5.404 -3.655 1.00 0.00 H new ATOM 561 N CYS A 40 0.190 -4.546 -1.198 1.00 0.00 N ATOM 562 CA CYS A 40 -1.070 -3.747 -1.204 1.00 0.00 C ATOM 563 C CYS A 40 -0.839 -2.413 -1.917 1.00 0.00 C ATOM 564 O CYS A 40 0.272 -1.928 -1.999 1.00 0.00 O ATOM 565 CB CYS A 40 -1.411 -3.522 0.270 1.00 0.00 C ATOM 566 SG CYS A 40 -3.126 -2.961 0.412 1.00 0.00 S ATOM 0 H CYS A 40 0.645 -4.634 -0.289 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.879 -4.253 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.271 -4.445 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.738 -2.781 0.701 1.00 0.00 H new ATOM 571 N TYR A 41 -1.875 -1.819 -2.442 1.00 0.00 N ATOM 572 CA TYR A 41 -1.702 -0.524 -3.158 1.00 0.00 C ATOM 573 C TYR A 41 -3.017 0.258 -3.184 1.00 0.00 C ATOM 574 O TYR A 41 -4.058 -0.269 -3.523 1.00 0.00 O ATOM 575 CB TYR A 41 -1.289 -0.919 -4.575 1.00 0.00 C ATOM 576 CG TYR A 41 -1.085 0.322 -5.407 1.00 0.00 C ATOM 577 CD1 TYR A 41 0.134 1.007 -5.355 1.00 0.00 C ATOM 578 CD2 TYR A 41 -2.116 0.791 -6.230 1.00 0.00 C ATOM 579 CE1 TYR A 41 0.324 2.159 -6.126 1.00 0.00 C ATOM 580 CE2 TYR A 41 -1.927 1.943 -7.002 1.00 0.00 C ATOM 581 CZ TYR A 41 -0.707 2.627 -6.949 1.00 0.00 C ATOM 582 OH TYR A 41 -0.521 3.763 -7.709 1.00 0.00 O ATOM 0 H TYR A 41 -2.831 -2.173 -2.406 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.967 0.119 -2.674 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -0.370 -1.505 -4.547 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.056 -1.549 -5.026 1.00 0.00 H new ATOM 0 HD1 TYR A 41 0.929 0.646 -4.719 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -3.058 0.264 -6.269 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.265 2.687 -6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.722 2.304 -7.638 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.334 3.949 -8.223 1.00 0.00 H new ATOM 592 N CYS A 42 -2.974 1.515 -2.837 1.00 0.00 N ATOM 593 CA CYS A 42 -4.219 2.335 -2.850 1.00 0.00 C ATOM 594 C CYS A 42 -4.071 3.494 -3.841 1.00 0.00 C ATOM 595 O CYS A 42 -3.007 4.064 -3.990 1.00 0.00 O ATOM 596 CB CYS A 42 -4.374 2.866 -1.423 1.00 0.00 C ATOM 597 SG CYS A 42 -4.094 1.527 -0.237 1.00 0.00 S ATOM 0 H CYS A 42 -2.131 2.010 -2.545 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.089 1.755 -3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.664 3.674 -1.247 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.372 3.282 -1.286 1.00 0.00 H new ATOM 602 N GLU A 43 -5.129 3.842 -4.519 1.00 0.00 N ATOM 603 CA GLU A 43 -5.055 4.961 -5.501 1.00 0.00 C ATOM 604 C GLU A 43 -5.895 6.146 -5.015 1.00 0.00 C ATOM 605 O GLU A 43 -7.106 6.141 -5.115 1.00 0.00 O ATOM 606 CB GLU A 43 -5.641 4.385 -6.791 1.00 0.00 C ATOM 607 CG GLU A 43 -5.035 5.100 -7.999 1.00 0.00 C ATOM 608 CD GLU A 43 -5.503 4.412 -9.283 1.00 0.00 C ATOM 609 OE1 GLU A 43 -6.356 3.545 -9.189 1.00 0.00 O ATOM 610 OE2 GLU A 43 -5.001 4.763 -10.338 1.00 0.00 O ATOM 0 H GLU A 43 -6.044 3.399 -4.436 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.038 5.328 -5.639 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.436 3.316 -6.849 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.725 4.502 -6.793 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.336 6.148 -8.004 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.947 5.081 -7.939 1.00 0.00 H new ATOM 617 N GLY A 44 -5.263 7.164 -4.495 1.00 0.00 N ATOM 618 CA GLY A 44 -6.034 8.347 -4.012 1.00 0.00 C ATOM 619 C GLY A 44 -5.630 8.694 -2.575 1.00 0.00 C ATOM 620 O GLY A 44 -6.294 9.461 -1.906 1.00 0.00 O ATOM 0 H GLY A 44 -4.251 7.228 -4.384 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.851 9.200 -4.665 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.102 8.136 -4.056 1.00 0.00 H new ATOM 624 N LEU A 45 -4.548 8.144 -2.093 1.00 0.00 N ATOM 625 CA LEU A 45 -4.113 8.456 -0.702 1.00 0.00 C ATOM 626 C LEU A 45 -3.856 9.960 -0.560 1.00 0.00 C ATOM 627 O LEU A 45 -3.755 10.667 -1.543 1.00 0.00 O ATOM 628 CB LEU A 45 -2.819 7.666 -0.504 1.00 0.00 C ATOM 629 CG LEU A 45 -3.126 6.167 -0.535 1.00 0.00 C ATOM 630 CD1 LEU A 45 -1.842 5.391 -0.833 1.00 0.00 C ATOM 631 CD2 LEU A 45 -3.681 5.732 0.824 1.00 0.00 C ATOM 0 H LEU A 45 -3.948 7.494 -2.601 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.866 8.190 0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.103 7.918 -1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.359 7.934 0.447 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.863 5.962 -1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.059 4.323 -0.855 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.446 5.701 -1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.105 5.595 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.900 4.664 0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.944 5.936 1.600 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.595 6.286 1.038 1.00 0.00 H new ATOM 643 N PRO A 46 -3.762 10.400 0.665 1.00 0.00 N ATOM 644 CA PRO A 46 -3.517 11.836 0.942 1.00 0.00 C ATOM 645 C PRO A 46 -2.070 12.210 0.612 1.00 0.00 C ATOM 646 O PRO A 46 -1.250 11.363 0.319 1.00 0.00 O ATOM 647 CB PRO A 46 -3.782 11.964 2.439 1.00 0.00 C ATOM 648 CG PRO A 46 -3.550 10.594 2.993 1.00 0.00 C ATOM 649 CD PRO A 46 -3.875 9.610 1.896 1.00 0.00 C ATOM 0 HA PRO A 46 -4.144 12.497 0.344 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.114 12.693 2.897 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.801 12.300 2.632 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.516 10.480 3.318 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.180 10.420 3.866 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.181 8.769 1.896 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.877 9.197 2.014 1.00 0.00 H new ATOM 657 N GLU A 47 -1.752 13.474 0.658 1.00 0.00 N ATOM 658 CA GLU A 47 -0.361 13.907 0.346 1.00 0.00 C ATOM 659 C GLU A 47 0.598 13.458 1.451 1.00 0.00 C ATOM 660 O GLU A 47 1.796 13.396 1.257 1.00 0.00 O ATOM 661 CB GLU A 47 -0.426 15.434 0.285 1.00 0.00 C ATOM 662 CG GLU A 47 0.953 15.990 -0.074 1.00 0.00 C ATOM 663 CD GLU A 47 1.017 17.474 0.292 1.00 0.00 C ATOM 664 OE1 GLU A 47 -0.018 18.029 0.619 1.00 0.00 O ATOM 665 OE2 GLU A 47 2.102 18.030 0.239 1.00 0.00 O ATOM 0 H GLU A 47 -2.397 14.227 0.899 1.00 0.00 H new ATOM 0 HA GLU A 47 0.004 13.474 -0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.161 15.748 -0.457 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.752 15.833 1.245 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.729 15.440 0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.144 15.859 -1.139 1.00 0.00 H new ATOM 672 N ASN A 48 0.085 13.150 2.611 1.00 0.00 N ATOM 673 CA ASN A 48 0.980 12.715 3.720 1.00 0.00 C ATOM 674 C ASN A 48 0.843 11.211 3.971 1.00 0.00 C ATOM 675 O ASN A 48 1.221 10.715 5.013 1.00 0.00 O ATOM 676 CB ASN A 48 0.517 13.508 4.944 1.00 0.00 C ATOM 677 CG ASN A 48 -0.833 12.974 5.428 1.00 0.00 C ATOM 678 OD1 ASN A 48 -0.979 11.795 5.684 1.00 0.00 O ATOM 679 ND2 ASN A 48 -1.834 13.799 5.568 1.00 0.00 N ATOM 0 H ASN A 48 -0.909 13.180 2.838 1.00 0.00 H new ATOM 0 HA ASN A 48 2.029 12.897 3.488 1.00 0.00 H new ATOM 0 HB2 ASN A 48 1.256 13.429 5.741 1.00 0.00 H new ATOM 0 HB3 ASN A 48 0.431 14.565 4.693 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -2.738 13.454 5.892 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -1.713 14.789 5.354 1.00 0.00 H new ATOM 686 N ALA A 49 0.314 10.475 3.029 1.00 0.00 N ATOM 687 CA ALA A 49 0.174 9.008 3.239 1.00 0.00 C ATOM 688 C ALA A 49 1.544 8.392 3.518 1.00 0.00 C ATOM 689 O ALA A 49 2.566 8.923 3.131 1.00 0.00 O ATOM 690 CB ALA A 49 -0.397 8.464 1.931 1.00 0.00 C ATOM 0 H ALA A 49 -0.024 10.824 2.132 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.468 8.772 4.088 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -0.528 7.385 2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.361 8.932 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.290 8.686 1.114 1.00 0.00 H new ATOM 696 N LYS A 50 1.573 7.273 4.182 1.00 0.00 N ATOM 697 CA LYS A 50 2.879 6.621 4.481 1.00 0.00 C ATOM 698 C LYS A 50 3.090 5.432 3.545 1.00 0.00 C ATOM 699 O LYS A 50 2.960 4.290 3.936 1.00 0.00 O ATOM 700 CB LYS A 50 2.771 6.152 5.931 1.00 0.00 C ATOM 701 CG LYS A 50 4.168 6.105 6.552 1.00 0.00 C ATOM 702 CD LYS A 50 4.229 4.985 7.591 1.00 0.00 C ATOM 703 CE LYS A 50 3.393 5.379 8.811 1.00 0.00 C ATOM 704 NZ LYS A 50 4.303 6.207 9.650 1.00 0.00 N ATOM 0 H LYS A 50 0.751 6.781 4.531 1.00 0.00 H new ATOM 0 HA LYS A 50 3.723 7.296 4.339 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.131 6.829 6.497 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.308 5.166 5.973 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.916 5.937 5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.402 7.062 7.019 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.853 4.056 7.163 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.262 4.804 7.887 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.506 5.941 8.517 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.047 4.499 9.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.751 6.936 10.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.780 5.601 10.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.014 6.663 9.044 1.00 0.00 H new ATOM 718 N VAL A 51 3.410 5.694 2.309 1.00 0.00 N ATOM 719 CA VAL A 51 3.621 4.581 1.346 1.00 0.00 C ATOM 720 C VAL A 51 5.014 4.670 0.723 1.00 0.00 C ATOM 721 O VAL A 51 5.723 5.642 0.894 1.00 0.00 O ATOM 722 CB VAL A 51 2.547 4.782 0.281 1.00 0.00 C ATOM 723 CG1 VAL A 51 1.175 4.831 0.950 1.00 0.00 C ATOM 724 CG2 VAL A 51 2.802 6.102 -0.452 1.00 0.00 C ATOM 0 H VAL A 51 3.534 6.631 1.925 1.00 0.00 H new ATOM 0 HA VAL A 51 3.553 3.603 1.823 1.00 0.00 H new ATOM 0 HB VAL A 51 2.577 3.957 -0.431 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.405 4.975 0.192 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.994 3.895 1.478 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.145 5.659 1.659 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.036 6.249 -1.214 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.768 6.926 0.260 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.784 6.072 -0.925 1.00 0.00 H new ATOM 734 N SER A 52 5.408 3.661 -0.002 1.00 0.00 N ATOM 735 CA SER A 52 6.753 3.681 -0.641 1.00 0.00 C ATOM 736 C SER A 52 6.662 4.299 -2.039 1.00 0.00 C ATOM 737 O SER A 52 5.937 3.823 -2.890 1.00 0.00 O ATOM 738 CB SER A 52 7.163 2.211 -0.727 1.00 0.00 C ATOM 739 OG SER A 52 8.576 2.122 -0.859 1.00 0.00 O ATOM 0 H SER A 52 4.856 2.822 -0.180 1.00 0.00 H new ATOM 0 HA SER A 52 7.474 4.275 -0.080 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.836 1.678 0.166 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.676 1.735 -1.579 1.00 0.00 H new ATOM 0 HG SER A 52 8.841 1.180 -0.913 1.00 0.00 H new