USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 606 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 Set 1.1: A 6 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 71 HIS : no HD1:sc= -0.278 X(o=-0.28,f=0) USER MOD Single : A 3 LYS NZ :NH3+ -151:sc= 0.842 (180deg=0.257) USER MOD Single : A 4 GLN : amide:sc= -0.126 K(o=-0.13,f=-3.1!) USER MOD Single : A 7 TYR OH : rot -22:sc= 0.981 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -26:sc= 0.82 USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= -0.0523 (180deg=-0.311) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 56:sc= 0.523 USER MOD Single : A 33 HIS : no HD1:sc= -0.393 X(o=-0.39,f=-0.11) USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 38 GLN : amide:sc= -0.341 X(o=-0.34,f=-0.43) USER MOD Single : A 41 LYS NZ :NH3+ 164:sc= -0.436 (180deg=-0.946) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 1.29 (180deg=1.1) USER MOD Single : A 51 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0938) USER MOD Single : A 54 TYR OH : rot 180:sc= -0.0701 USER MOD Single : A 58 THR OG1 : rot -78:sc= 0.91 USER MOD Single : A 60 SER OG : rot 180:sc= 0.367 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 62 LYS NZ :NH3+ -169:sc= 0.858 (180deg=0.653) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.917 X(o=-0.92,f=-0.7) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 GLN : amide:sc= -0.601 X(o=-0.6,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 10.042 14.248 6.749 1.00 9.88 N ATOM 2 CA ALA A 2 9.738 13.198 7.727 1.00 9.63 C ATOM 3 C ALA A 2 9.532 11.868 7.000 1.00 8.93 C ATOM 4 O ALA A 2 10.159 11.644 5.965 1.00 9.43 O ATOM 5 CB ALA A 2 8.562 13.594 8.628 1.00 9.47 C ATOM 0 HA ALA A 2 10.584 13.071 8.403 1.00 9.63 H new ATOM 0 HB1 ALA A 2 8.364 12.793 9.341 1.00 9.47 H new ATOM 0 HB2 ALA A 2 8.809 14.508 9.168 1.00 9.47 H new ATOM 0 HB3 ALA A 2 7.676 13.763 8.016 1.00 9.47 H new ATOM 13 N LYS A 3 8.694 10.976 7.532 1.00 8.31 N ATOM 14 CA LYS A 3 8.551 9.624 7.011 1.00 8.10 C ATOM 15 C LYS A 3 8.086 9.612 5.554 1.00 6.81 C ATOM 16 O LYS A 3 7.303 10.470 5.148 1.00 5.69 O ATOM 17 CB LYS A 3 7.640 8.811 7.943 1.00 8.19 C ATOM 18 CG LYS A 3 6.183 9.305 7.988 1.00 7.79 C ATOM 19 CD LYS A 3 5.193 8.372 7.265 1.00 8.28 C ATOM 20 CE LYS A 3 4.329 9.118 6.232 1.00 8.23 C ATOM 21 NZ LYS A 3 3.200 8.294 5.763 1.00 9.06 N ATOM 0 H LYS A 3 8.098 11.175 8.335 1.00 8.31 H new ATOM 0 HA LYS A 3 9.530 9.144 6.996 1.00 8.10 H new ATOM 0 HB2 LYS A 3 7.649 7.769 7.623 1.00 8.19 H new ATOM 0 HB3 LYS A 3 8.053 8.839 8.951 1.00 8.19 H new ATOM 0 HG2 LYS A 3 5.876 9.411 9.029 1.00 7.79 H new ATOM 0 HG3 LYS A 3 6.130 10.296 7.538 1.00 7.79 H new ATOM 0 HD2 LYS A 3 5.746 7.577 6.765 1.00 8.28 H new ATOM 0 HD3 LYS A 3 4.545 7.895 8.000 1.00 8.28 H new ATOM 0 HE2 LYS A 3 3.948 10.038 6.674 1.00 8.23 H new ATOM 0 HE3 LYS A 3 4.947 9.405 5.381 1.00 8.23 H new ATOM 0 HZ1 LYS A 3 2.950 8.568 4.791 1.00 9.06 H new ATOM 0 HZ2 LYS A 3 3.472 7.290 5.780 1.00 9.06 H new ATOM 0 HZ3 LYS A 3 2.380 8.441 6.386 1.00 9.06 H new ATOM 35 N GLN A 4 8.566 8.657 4.756 1.00 7.44 N ATOM 36 CA GLN A 4 8.118 8.513 3.376 1.00 6.70 C ATOM 37 C GLN A 4 6.652 8.091 3.402 1.00 4.79 C ATOM 38 O GLN A 4 6.224 7.434 4.349 1.00 5.17 O ATOM 39 CB GLN A 4 8.972 7.461 2.659 1.00 8.41 C ATOM 40 CG GLN A 4 8.849 7.499 1.127 1.00 8.93 C ATOM 41 CD GLN A 4 9.566 8.702 0.519 1.00 9.82 C ATOM 42 OE1 GLN A 4 10.790 8.714 0.452 1.00 11.09 O ATOM 43 NE2 GLN A 4 8.835 9.711 0.075 1.00 9.58 N ATOM 0 H GLN A 4 9.265 7.973 5.045 1.00 7.44 H new ATOM 0 HA GLN A 4 8.223 9.454 2.836 1.00 6.70 H new ATOM 0 HB2 GLN A 4 10.017 7.606 2.934 1.00 8.41 H new ATOM 0 HB3 GLN A 4 8.684 6.471 3.013 1.00 8.41 H new ATOM 0 HG2 GLN A 4 9.263 6.582 0.708 1.00 8.93 H new ATOM 0 HG3 GLN A 4 7.795 7.528 0.850 1.00 8.93 H new ATOM 0 HE21 GLN A 4 7.818 9.673 0.144 1.00 9.58 H new ATOM 0 HE22 GLN A 4 9.288 10.527 -0.336 1.00 9.58 H new ATOM 52 N ASP A 5 5.867 8.446 2.388 1.00 3.51 N ATOM 53 CA ASP A 5 4.456 8.102 2.353 1.00 1.99 C ATOM 54 C ASP A 5 4.158 7.086 1.260 1.00 2.08 C ATOM 55 O ASP A 5 4.901 6.998 0.282 1.00 3.74 O ATOM 56 CB ASP A 5 3.618 9.365 2.186 1.00 2.51 C ATOM 57 CG ASP A 5 2.177 9.127 2.562 1.00 3.80 C ATOM 58 OD1 ASP A 5 1.956 8.174 3.343 1.00 4.71 O ATOM 59 OD2 ASP A 5 1.337 9.954 2.160 1.00 4.93 O ATOM 0 H ASP A 5 6.190 8.974 1.578 1.00 3.51 H new ATOM 0 HA ASP A 5 4.190 7.634 3.300 1.00 1.99 H new ATOM 0 HB2 ASP A 5 4.030 10.161 2.806 1.00 2.51 H new ATOM 0 HB3 ASP A 5 3.674 9.706 1.152 1.00 2.51 H new ATOM 64 N TYR A 6 3.118 6.282 1.478 1.00 1.02 N ATOM 65 CA TYR A 6 2.670 5.112 0.722 1.00 1.01 C ATOM 66 C TYR A 6 3.621 3.947 0.966 1.00 0.92 C ATOM 67 O TYR A 6 3.235 2.866 1.399 1.00 1.18 O ATOM 68 CB TYR A 6 2.515 5.424 -0.777 1.00 1.45 C ATOM 69 CG TYR A 6 1.817 6.735 -1.082 1.00 1.88 C ATOM 70 CD1 TYR A 6 0.601 7.048 -0.448 1.00 1.79 C ATOM 71 CD2 TYR A 6 2.446 7.695 -1.899 1.00 3.55 C ATOM 72 CE1 TYR A 6 0.060 8.338 -0.565 1.00 2.36 C ATOM 73 CE2 TYR A 6 1.891 8.979 -2.031 1.00 4.15 C ATOM 74 CZ TYR A 6 0.729 9.315 -1.317 1.00 3.25 C ATOM 75 OH TYR A 6 0.235 10.581 -1.401 1.00 4.02 O ATOM 0 H TYR A 6 2.503 6.453 2.274 1.00 1.02 H new ATOM 0 HA TYR A 6 1.679 4.828 1.077 1.00 1.01 H new ATOM 0 HB2 TYR A 6 3.504 5.439 -1.235 1.00 1.45 H new ATOM 0 HB3 TYR A 6 1.958 4.614 -1.247 1.00 1.45 H new ATOM 0 HD1 TYR A 6 0.084 6.296 0.129 1.00 1.79 H new ATOM 0 HD2 TYR A 6 3.356 7.444 -2.424 1.00 3.55 H new ATOM 0 HE1 TYR A 6 -0.872 8.578 -0.076 1.00 2.36 H new ATOM 0 HE2 TYR A 6 2.357 9.706 -2.680 1.00 4.15 H new ATOM 0 HH TYR A 6 0.826 11.126 -1.962 1.00 4.02 H new ATOM 85 N TYR A 7 4.900 4.202 0.747 1.00 0.96 N ATOM 86 CA TYR A 7 5.954 3.222 0.932 1.00 0.93 C ATOM 87 C TYR A 7 5.931 2.696 2.369 1.00 0.85 C ATOM 88 O TYR A 7 6.041 1.495 2.622 1.00 0.97 O ATOM 89 CB TYR A 7 7.299 3.862 0.557 1.00 1.04 C ATOM 90 CG TYR A 7 7.489 3.983 -0.944 1.00 1.98 C ATOM 91 CD1 TYR A 7 7.680 2.806 -1.681 1.00 3.55 C ATOM 92 CD2 TYR A 7 7.334 5.208 -1.624 1.00 2.54 C ATOM 93 CE1 TYR A 7 7.660 2.835 -3.080 1.00 4.68 C ATOM 94 CE2 TYR A 7 7.413 5.243 -3.030 1.00 3.73 C ATOM 95 CZ TYR A 7 7.569 4.052 -3.761 1.00 4.57 C ATOM 96 OH TYR A 7 7.723 4.067 -5.115 1.00 5.89 O ATOM 0 H TYR A 7 5.239 5.110 0.431 1.00 0.96 H new ATOM 0 HA TYR A 7 5.800 2.362 0.280 1.00 0.93 H new ATOM 0 HB2 TYR A 7 7.365 4.852 1.009 1.00 1.04 H new ATOM 0 HB3 TYR A 7 8.110 3.266 0.975 1.00 1.04 H new ATOM 0 HD1 TYR A 7 7.844 1.871 -1.166 1.00 3.55 H new ATOM 0 HD2 TYR A 7 7.155 6.117 -1.069 1.00 2.54 H new ATOM 0 HE1 TYR A 7 7.715 1.911 -3.637 1.00 4.68 H new ATOM 0 HE2 TYR A 7 7.354 6.188 -3.549 1.00 3.73 H new ATOM 0 HH TYR A 7 8.224 3.273 -5.396 1.00 5.89 H new ATOM 106 N GLU A 8 5.781 3.603 3.331 1.00 0.83 N ATOM 107 CA GLU A 8 5.880 3.263 4.727 1.00 0.89 C ATOM 108 C GLU A 8 4.568 2.735 5.285 1.00 0.85 C ATOM 109 O GLU A 8 4.541 2.036 6.294 1.00 1.05 O ATOM 110 CB GLU A 8 6.298 4.503 5.493 1.00 1.03 C ATOM 111 CG GLU A 8 7.270 4.020 6.558 1.00 1.43 C ATOM 112 CD GLU A 8 7.310 4.905 7.768 1.00 1.86 C ATOM 113 OE1 GLU A 8 6.237 5.359 8.211 1.00 2.97 O ATOM 114 OE2 GLU A 8 8.434 5.075 8.278 1.00 2.59 O ATOM 0 H GLU A 8 5.588 4.589 3.154 1.00 0.83 H new ATOM 0 HA GLU A 8 6.618 2.468 4.836 1.00 0.89 H new ATOM 0 HB2 GLU A 8 6.770 5.230 4.833 1.00 1.03 H new ATOM 0 HB3 GLU A 8 5.436 4.994 5.944 1.00 1.03 H new ATOM 0 HG2 GLU A 8 6.992 3.011 6.863 1.00 1.43 H new ATOM 0 HG3 GLU A 8 8.270 3.959 6.127 1.00 1.43 H new ATOM 121 N ILE A 9 3.473 3.131 4.647 1.00 0.81 N ATOM 122 CA ILE A 9 2.153 2.609 4.959 1.00 0.86 C ATOM 123 C ILE A 9 2.231 1.079 5.031 1.00 0.91 C ATOM 124 O ILE A 9 1.762 0.480 5.996 1.00 1.20 O ATOM 125 CB ILE A 9 1.114 3.139 3.956 1.00 0.94 C ATOM 126 CG1 ILE A 9 1.052 4.673 4.052 1.00 1.46 C ATOM 127 CG2 ILE A 9 -0.268 2.540 4.212 1.00 0.97 C ATOM 128 CD1 ILE A 9 -0.097 5.267 3.237 1.00 1.64 C ATOM 0 H ILE A 9 3.478 3.824 3.898 1.00 0.81 H new ATOM 0 HA ILE A 9 1.815 2.959 5.935 1.00 0.86 H new ATOM 0 HB ILE A 9 1.420 2.843 2.953 1.00 0.94 H new ATOM 0 HG12 ILE A 9 0.940 4.964 5.097 1.00 1.46 H new ATOM 0 HG13 ILE A 9 1.995 5.094 3.703 1.00 1.46 H new ATOM 0 HG21 ILE A 9 -0.977 2.937 3.485 1.00 0.97 H new ATOM 0 HG22 ILE A 9 -0.218 1.455 4.116 1.00 0.97 H new ATOM 0 HG23 ILE A 9 -0.597 2.800 5.218 1.00 0.97 H new ATOM 0 HD11 ILE A 9 -0.094 6.352 3.341 1.00 1.64 H new ATOM 0 HD12 ILE A 9 0.027 5.002 2.187 1.00 1.64 H new ATOM 0 HD13 ILE A 9 -1.045 4.871 3.602 1.00 1.64 H new ATOM 140 N LEU A 10 2.895 0.454 4.055 1.00 0.92 N ATOM 141 CA LEU A 10 3.321 -0.931 4.182 1.00 1.31 C ATOM 142 C LEU A 10 4.494 -1.004 5.166 1.00 1.58 C ATOM 143 O LEU A 10 4.436 -1.707 6.175 1.00 2.31 O ATOM 144 CB LEU A 10 3.684 -1.576 2.827 1.00 1.66 C ATOM 145 CG LEU A 10 3.422 -0.756 1.555 1.00 1.28 C ATOM 146 CD1 LEU A 10 4.041 -1.485 0.366 1.00 2.53 C ATOM 147 CD2 LEU A 10 1.930 -0.612 1.246 1.00 1.86 C ATOM 0 H LEU A 10 3.147 0.891 3.169 1.00 0.92 H new ATOM 0 HA LEU A 10 2.480 -1.509 4.566 1.00 1.31 H new ATOM 0 HB2 LEU A 10 4.743 -1.831 2.850 1.00 1.66 H new ATOM 0 HB3 LEU A 10 3.132 -2.512 2.742 1.00 1.66 H new ATOM 0 HG LEU A 10 3.851 0.232 1.720 1.00 1.28 H new ATOM 0 HD11 LEU A 10 3.862 -0.913 -0.545 1.00 2.53 H new ATOM 0 HD12 LEU A 10 5.114 -1.591 0.523 1.00 2.53 H new ATOM 0 HD13 LEU A 10 3.589 -2.472 0.269 1.00 2.53 H new ATOM 0 HD21 LEU A 10 1.802 -0.024 0.337 1.00 1.86 H new ATOM 0 HD22 LEU A 10 1.491 -1.599 1.104 1.00 1.86 H new ATOM 0 HD23 LEU A 10 1.433 -0.110 2.076 1.00 1.86 H new ATOM 159 N GLY A 11 5.581 -0.301 4.844 1.00 1.14 N ATOM 160 CA GLY A 11 6.841 -0.345 5.576 1.00 1.26 C ATOM 161 C GLY A 11 7.898 -0.981 4.680 1.00 1.25 C ATOM 162 O GLY A 11 8.587 -1.918 5.081 1.00 1.74 O ATOM 0 H GLY A 11 5.606 0.331 4.044 1.00 1.14 H new ATOM 0 HA2 GLY A 11 7.146 0.660 5.867 1.00 1.26 H new ATOM 0 HA3 GLY A 11 6.726 -0.921 6.494 1.00 1.26 H new ATOM 166 N VAL A 12 7.981 -0.534 3.427 1.00 1.01 N ATOM 167 CA VAL A 12 8.920 -1.017 2.425 1.00 1.03 C ATOM 168 C VAL A 12 9.933 0.095 2.142 1.00 1.10 C ATOM 169 O VAL A 12 9.838 1.191 2.702 1.00 1.16 O ATOM 170 CB VAL A 12 8.152 -1.517 1.187 1.00 0.96 C ATOM 171 CG1 VAL A 12 7.770 -0.394 0.229 1.00 1.03 C ATOM 172 CG2 VAL A 12 8.880 -2.586 0.366 1.00 1.41 C ATOM 0 H VAL A 12 7.371 0.203 3.073 1.00 1.01 H new ATOM 0 HA VAL A 12 9.486 -1.879 2.778 1.00 1.03 H new ATOM 0 HB VAL A 12 7.262 -1.964 1.630 1.00 0.96 H new ATOM 0 HG11 VAL A 12 7.232 -0.810 -0.623 1.00 1.03 H new ATOM 0 HG12 VAL A 12 7.133 0.324 0.746 1.00 1.03 H new ATOM 0 HG13 VAL A 12 8.672 0.108 -0.122 1.00 1.03 H new ATOM 0 HG21 VAL A 12 8.262 -2.875 -0.484 1.00 1.41 H new ATOM 0 HG22 VAL A 12 9.828 -2.186 0.006 1.00 1.41 H new ATOM 0 HG23 VAL A 12 9.069 -3.459 0.991 1.00 1.41 H new ATOM 182 N SER A 13 10.910 -0.204 1.295 1.00 1.17 N ATOM 183 CA SER A 13 12.006 0.652 0.923 1.00 1.35 C ATOM 184 C SER A 13 11.415 1.982 0.442 1.00 1.45 C ATOM 185 O SER A 13 10.425 1.995 -0.289 1.00 1.70 O ATOM 186 CB SER A 13 12.722 -0.068 -0.236 1.00 1.54 C ATOM 187 OG SER A 13 14.027 -0.496 0.101 1.00 2.21 O ATOM 0 H SER A 13 10.951 -1.109 0.826 1.00 1.17 H new ATOM 0 HA SER A 13 12.698 0.849 1.742 1.00 1.35 H new ATOM 0 HB2 SER A 13 12.130 -0.931 -0.541 1.00 1.54 H new ATOM 0 HB3 SER A 13 12.776 0.602 -1.094 1.00 1.54 H new ATOM 0 HG SER A 13 14.432 -0.947 -0.669 1.00 2.21 H new ATOM 193 N LYS A 14 11.997 3.109 0.852 1.00 1.53 N ATOM 194 CA LYS A 14 11.627 4.366 0.261 1.00 1.58 C ATOM 195 C LYS A 14 11.894 4.249 -1.232 1.00 1.93 C ATOM 196 O LYS A 14 12.881 3.655 -1.660 1.00 3.89 O ATOM 197 CB LYS A 14 12.420 5.528 0.855 1.00 1.95 C ATOM 198 CG LYS A 14 12.239 5.654 2.377 1.00 2.46 C ATOM 199 CD LYS A 14 12.675 7.041 2.875 1.00 3.26 C ATOM 200 CE LYS A 14 14.167 7.324 2.673 1.00 3.53 C ATOM 201 NZ LYS A 14 15.008 6.688 3.703 1.00 4.34 N ATOM 0 H LYS A 14 12.712 3.164 1.578 1.00 1.53 H new ATOM 0 HA LYS A 14 10.576 4.576 0.461 1.00 1.58 H new ATOM 0 HB2 LYS A 14 13.478 5.394 0.629 1.00 1.95 H new ATOM 0 HB3 LYS A 14 12.108 6.457 0.378 1.00 1.95 H new ATOM 0 HG2 LYS A 14 11.194 5.483 2.637 1.00 2.46 H new ATOM 0 HG3 LYS A 14 12.823 4.884 2.880 1.00 2.46 H new ATOM 0 HD2 LYS A 14 12.095 7.803 2.355 1.00 3.26 H new ATOM 0 HD3 LYS A 14 12.437 7.128 3.935 1.00 3.26 H new ATOM 0 HE2 LYS A 14 14.471 6.967 1.689 1.00 3.53 H new ATOM 0 HE3 LYS A 14 14.334 8.401 2.687 1.00 3.53 H new ATOM 0 HZ1 LYS A 14 16.008 6.910 3.521 1.00 4.34 H new ATOM 0 HZ2 LYS A 14 14.739 7.047 4.641 1.00 4.34 H new ATOM 0 HZ3 LYS A 14 14.872 5.657 3.675 1.00 4.34 H new ATOM 215 N THR A 15 10.966 4.784 -2.004 1.00 1.55 N ATOM 216 CA THR A 15 11.036 4.840 -3.450 1.00 1.63 C ATOM 217 C THR A 15 11.193 3.437 -4.053 1.00 1.47 C ATOM 218 O THR A 15 11.829 3.279 -5.096 1.00 1.74 O ATOM 219 CB THR A 15 12.111 5.849 -3.906 1.00 2.10 C ATOM 220 OG1 THR A 15 13.421 5.315 -3.850 1.00 2.27 O ATOM 221 CG2 THR A 15 12.093 7.103 -3.021 1.00 2.58 C ATOM 0 H THR A 15 10.116 5.205 -1.628 1.00 1.55 H new ATOM 0 HA THR A 15 10.090 5.216 -3.840 1.00 1.63 H new ATOM 0 HB THR A 15 11.865 6.092 -4.940 1.00 2.10 H new ATOM 0 HG1 THR A 15 13.455 4.602 -3.178 1.00 2.27 H new ATOM 0 HG21 THR A 15 12.859 7.800 -3.361 1.00 2.58 H new ATOM 0 HG22 THR A 15 11.115 7.580 -3.085 1.00 2.58 H new ATOM 0 HG23 THR A 15 12.292 6.821 -1.987 1.00 2.58 H new ATOM 229 N ALA A 16 10.666 2.406 -3.380 1.00 1.24 N ATOM 230 CA ALA A 16 10.760 1.042 -3.871 1.00 1.23 C ATOM 231 C ALA A 16 10.082 0.924 -5.231 1.00 1.20 C ATOM 232 O ALA A 16 9.173 1.690 -5.555 1.00 1.25 O ATOM 233 CB ALA A 16 10.130 0.056 -2.885 1.00 1.28 C ATOM 0 H ALA A 16 10.171 2.500 -2.493 1.00 1.24 H new ATOM 0 HA ALA A 16 11.816 0.793 -3.974 1.00 1.23 H new ATOM 0 HB1 ALA A 16 10.215 -0.957 -3.279 1.00 1.28 H new ATOM 0 HB2 ALA A 16 10.648 0.118 -1.928 1.00 1.28 H new ATOM 0 HB3 ALA A 16 9.078 0.304 -2.745 1.00 1.28 H new ATOM 239 N GLU A 17 10.519 -0.055 -6.014 1.00 1.30 N ATOM 240 CA GLU A 17 9.908 -0.367 -7.284 1.00 1.32 C ATOM 241 C GLU A 17 8.548 -1.011 -7.032 1.00 1.13 C ATOM 242 O GLU A 17 8.373 -1.747 -6.058 1.00 1.02 O ATOM 243 CB GLU A 17 10.867 -1.282 -8.055 1.00 1.50 C ATOM 244 CG GLU A 17 10.829 -1.047 -9.568 1.00 1.69 C ATOM 245 CD GLU A 17 9.701 -1.762 -10.277 1.00 1.90 C ATOM 246 OE1 GLU A 17 9.417 -2.908 -9.875 1.00 2.68 O ATOM 247 OE2 GLU A 17 9.191 -1.241 -11.285 1.00 2.98 O ATOM 0 H GLU A 17 11.311 -0.653 -5.778 1.00 1.30 H new ATOM 0 HA GLU A 17 9.733 0.525 -7.886 1.00 1.32 H new ATOM 0 HB2 GLU A 17 11.883 -1.122 -7.693 1.00 1.50 H new ATOM 0 HB3 GLU A 17 10.614 -2.322 -7.848 1.00 1.50 H new ATOM 0 HG2 GLU A 17 10.741 0.023 -9.756 1.00 1.69 H new ATOM 0 HG3 GLU A 17 11.777 -1.370 -9.999 1.00 1.69 H new ATOM 254 N GLU A 18 7.589 -0.769 -7.914 1.00 1.16 N ATOM 255 CA GLU A 18 6.260 -1.322 -7.810 1.00 1.08 C ATOM 256 C GLU A 18 6.278 -2.862 -7.707 1.00 0.96 C ATOM 257 O GLU A 18 5.436 -3.446 -7.026 1.00 0.90 O ATOM 258 CB GLU A 18 5.419 -0.767 -8.964 1.00 1.31 C ATOM 259 CG GLU A 18 5.234 0.767 -8.861 1.00 2.40 C ATOM 260 CD GLU A 18 6.218 1.607 -9.669 1.00 3.97 C ATOM 261 OE1 GLU A 18 7.441 1.500 -9.449 1.00 4.99 O ATOM 262 OE2 GLU A 18 5.756 2.408 -10.510 1.00 4.84 O ATOM 0 H GLU A 18 7.721 -0.173 -8.731 1.00 1.16 H new ATOM 0 HA GLU A 18 5.788 -1.012 -6.877 1.00 1.08 H new ATOM 0 HB2 GLU A 18 5.898 -1.012 -9.912 1.00 1.31 H new ATOM 0 HB3 GLU A 18 4.442 -1.251 -8.966 1.00 1.31 H new ATOM 0 HG2 GLU A 18 4.223 1.015 -9.183 1.00 2.40 H new ATOM 0 HG3 GLU A 18 5.314 1.055 -7.813 1.00 2.40 H new ATOM 269 N ARG A 19 7.261 -3.546 -8.303 1.00 1.01 N ATOM 270 CA ARG A 19 7.429 -4.987 -8.112 1.00 1.03 C ATOM 271 C ARG A 19 7.606 -5.301 -6.631 1.00 0.90 C ATOM 272 O ARG A 19 7.075 -6.292 -6.121 1.00 0.95 O ATOM 273 CB ARG A 19 8.643 -5.493 -8.902 1.00 1.25 C ATOM 274 CG ARG A 19 8.794 -7.017 -8.896 1.00 1.55 C ATOM 275 CD ARG A 19 9.963 -7.466 -9.780 1.00 2.04 C ATOM 276 NE ARG A 19 9.727 -7.167 -11.201 1.00 2.48 N ATOM 277 CZ ARG A 19 10.200 -7.871 -12.238 1.00 3.11 C ATOM 278 NH1 ARG A 19 11.067 -8.867 -12.036 1.00 3.51 N ATOM 279 NH2 ARG A 19 9.787 -7.581 -13.470 1.00 4.00 N ATOM 0 H ARG A 19 7.952 -3.122 -8.922 1.00 1.01 H new ATOM 0 HA ARG A 19 6.536 -5.493 -8.479 1.00 1.03 H new ATOM 0 HB2 ARG A 19 8.562 -5.149 -9.933 1.00 1.25 H new ATOM 0 HB3 ARG A 19 9.546 -5.046 -8.487 1.00 1.25 H new ATOM 0 HG2 ARG A 19 8.953 -7.364 -7.875 1.00 1.55 H new ATOM 0 HG3 ARG A 19 7.871 -7.477 -9.249 1.00 1.55 H new ATOM 0 HD2 ARG A 19 10.877 -6.970 -9.452 1.00 2.04 H new ATOM 0 HD3 ARG A 19 10.120 -8.538 -9.656 1.00 2.04 H new ATOM 0 HE ARG A 19 9.153 -6.352 -11.416 1.00 2.48 H new ATOM 0 HH11 ARG A 19 11.371 -9.094 -11.089 1.00 3.51 H new ATOM 0 HH12 ARG A 19 11.425 -9.400 -12.828 1.00 3.51 H new ATOM 0 HH21 ARG A 19 9.116 -6.828 -13.619 1.00 4.00 H new ATOM 0 HH22 ARG A 19 10.142 -8.112 -14.265 1.00 4.00 H new ATOM 293 N GLU A 20 8.399 -4.482 -5.950 1.00 0.84 N ATOM 294 CA GLU A 20 8.702 -4.663 -4.554 1.00 0.75 C ATOM 295 C GLU A 20 7.472 -4.280 -3.734 1.00 0.65 C ATOM 296 O GLU A 20 7.163 -4.944 -2.748 1.00 0.61 O ATOM 297 CB GLU A 20 9.942 -3.849 -4.199 1.00 0.87 C ATOM 298 CG GLU A 20 10.373 -4.156 -2.766 1.00 0.88 C ATOM 299 CD GLU A 20 11.682 -3.508 -2.404 1.00 1.42 C ATOM 300 OE1 GLU A 20 12.441 -3.135 -3.315 1.00 2.24 O ATOM 301 OE2 GLU A 20 11.964 -3.444 -1.197 1.00 2.24 O ATOM 0 H GLU A 20 8.850 -3.667 -6.366 1.00 0.84 H new ATOM 0 HA GLU A 20 8.934 -5.703 -4.326 1.00 0.75 H new ATOM 0 HB2 GLU A 20 10.752 -4.084 -4.890 1.00 0.87 H new ATOM 0 HB3 GLU A 20 9.732 -2.785 -4.305 1.00 0.87 H new ATOM 0 HG2 GLU A 20 9.600 -3.815 -2.077 1.00 0.88 H new ATOM 0 HG3 GLU A 20 10.459 -5.235 -2.640 1.00 0.88 H new ATOM 308 N ILE A 21 6.718 -3.267 -4.162 1.00 0.67 N ATOM 309 CA ILE A 21 5.414 -3.018 -3.559 1.00 0.66 C ATOM 310 C ILE A 21 4.573 -4.287 -3.620 1.00 0.64 C ATOM 311 O ILE A 21 3.929 -4.636 -2.638 1.00 0.67 O ATOM 312 CB ILE A 21 4.676 -1.838 -4.220 1.00 0.77 C ATOM 313 CG1 ILE A 21 5.436 -0.513 -4.067 1.00 0.83 C ATOM 314 CG2 ILE A 21 3.253 -1.706 -3.655 1.00 0.88 C ATOM 315 CD1 ILE A 21 5.341 0.013 -2.636 1.00 0.86 C ATOM 0 H ILE A 21 6.981 -2.621 -4.906 1.00 0.67 H new ATOM 0 HA ILE A 21 5.575 -2.738 -2.518 1.00 0.66 H new ATOM 0 HB ILE A 21 4.619 -2.056 -5.286 1.00 0.77 H new ATOM 0 HG12 ILE A 21 6.482 -0.657 -4.336 1.00 0.83 H new ATOM 0 HG13 ILE A 21 5.028 0.226 -4.757 1.00 0.83 H new ATOM 0 HG21 ILE A 21 2.748 -0.867 -4.134 1.00 0.88 H new ATOM 0 HG22 ILE A 21 2.698 -2.623 -3.850 1.00 0.88 H new ATOM 0 HG23 ILE A 21 3.303 -1.533 -2.580 1.00 0.88 H new ATOM 0 HD11 ILE A 21 5.888 0.952 -2.557 1.00 0.86 H new ATOM 0 HD12 ILE A 21 4.295 0.179 -2.378 1.00 0.86 H new ATOM 0 HD13 ILE A 21 5.772 -0.717 -1.951 1.00 0.86 H new ATOM 327 N ARG A 22 4.589 -4.999 -4.747 1.00 0.67 N ATOM 328 CA ARG A 22 3.894 -6.269 -4.847 1.00 0.76 C ATOM 329 C ARG A 22 4.351 -7.220 -3.724 1.00 0.69 C ATOM 330 O ARG A 22 3.507 -7.805 -3.049 1.00 0.73 O ATOM 331 CB ARG A 22 4.080 -6.889 -6.242 1.00 0.92 C ATOM 332 CG ARG A 22 2.754 -7.365 -6.844 1.00 1.14 C ATOM 333 CD ARG A 22 1.947 -6.182 -7.388 1.00 1.21 C ATOM 334 NE ARG A 22 0.653 -6.619 -7.933 1.00 1.69 N ATOM 335 CZ ARG A 22 -0.500 -6.668 -7.246 1.00 2.81 C ATOM 336 NH1 ARG A 22 -0.534 -6.368 -5.946 1.00 4.25 N ATOM 337 NH2 ARG A 22 -1.637 -7.015 -7.838 1.00 3.19 N ATOM 0 H ARG A 22 5.075 -4.714 -5.597 1.00 0.67 H new ATOM 0 HA ARG A 22 2.826 -6.096 -4.717 1.00 0.76 H new ATOM 0 HB2 ARG A 22 4.536 -6.155 -6.906 1.00 0.92 H new ATOM 0 HB3 ARG A 22 4.770 -7.730 -6.175 1.00 0.92 H new ATOM 0 HG2 ARG A 22 2.949 -8.077 -7.646 1.00 1.14 H new ATOM 0 HG3 ARG A 22 2.173 -7.889 -6.086 1.00 1.14 H new ATOM 0 HD2 ARG A 22 1.781 -5.456 -6.592 1.00 1.21 H new ATOM 0 HD3 ARG A 22 2.519 -5.677 -8.166 1.00 1.21 H new ATOM 0 HE ARG A 22 0.629 -6.908 -8.911 1.00 1.69 H new ATOM 0 HH11 ARG A 22 0.322 -6.097 -5.462 1.00 4.25 H new ATOM 0 HH12 ARG A 22 -1.416 -6.409 -5.436 1.00 4.25 H new ATOM 0 HH21 ARG A 22 -1.644 -7.250 -8.831 1.00 3.19 H new ATOM 0 HH22 ARG A 22 -2.503 -7.047 -7.300 1.00 3.19 H new ATOM 351 N LYS A 23 5.665 -7.386 -3.517 1.00 0.66 N ATOM 352 CA LYS A 23 6.195 -8.195 -2.424 1.00 0.66 C ATOM 353 C LYS A 23 5.586 -7.750 -1.092 1.00 0.66 C ATOM 354 O LYS A 23 4.998 -8.545 -0.362 1.00 0.71 O ATOM 355 CB LYS A 23 7.731 -8.121 -2.305 1.00 0.62 C ATOM 356 CG LYS A 23 8.515 -9.215 -3.032 1.00 1.16 C ATOM 357 CD LYS A 23 8.382 -9.049 -4.542 1.00 1.19 C ATOM 358 CE LYS A 23 9.510 -9.743 -5.319 1.00 1.65 C ATOM 359 NZ LYS A 23 10.851 -9.181 -5.045 1.00 3.17 N ATOM 0 H LYS A 23 6.384 -6.962 -4.104 1.00 0.66 H new ATOM 0 HA LYS A 23 5.924 -9.226 -2.653 1.00 0.66 H new ATOM 0 HB2 LYS A 23 8.059 -7.154 -2.686 1.00 0.62 H new ATOM 0 HB3 LYS A 23 7.995 -8.154 -1.248 1.00 0.62 H new ATOM 0 HG2 LYS A 23 9.566 -9.170 -2.746 1.00 1.16 H new ATOM 0 HG3 LYS A 23 8.145 -10.196 -2.733 1.00 1.16 H new ATOM 0 HD2 LYS A 23 7.423 -9.454 -4.864 1.00 1.19 H new ATOM 0 HD3 LYS A 23 8.378 -7.987 -4.787 1.00 1.19 H new ATOM 0 HE2 LYS A 23 9.512 -10.804 -5.070 1.00 1.65 H new ATOM 0 HE3 LYS A 23 9.305 -9.667 -6.387 1.00 1.65 H new ATOM 0 HZ1 LYS A 23 11.512 -9.481 -5.790 1.00 3.17 H new ATOM 0 HZ2 LYS A 23 10.796 -8.143 -5.029 1.00 3.17 H new ATOM 0 HZ3 LYS A 23 11.189 -9.524 -4.123 1.00 3.17 H new ATOM 373 N ALA A 24 5.784 -6.478 -0.752 1.00 0.65 N ATOM 374 CA ALA A 24 5.349 -5.935 0.520 1.00 0.68 C ATOM 375 C ALA A 24 3.856 -6.168 0.714 1.00 0.63 C ATOM 376 O ALA A 24 3.448 -6.647 1.759 1.00 0.64 O ATOM 377 CB ALA A 24 5.710 -4.458 0.610 1.00 0.75 C ATOM 0 H ALA A 24 6.251 -5.800 -1.355 1.00 0.65 H new ATOM 0 HA ALA A 24 5.867 -6.452 1.328 1.00 0.68 H new ATOM 0 HB1 ALA A 24 5.379 -4.060 1.569 1.00 0.75 H new ATOM 0 HB2 ALA A 24 6.790 -4.341 0.522 1.00 0.75 H new ATOM 0 HB3 ALA A 24 5.220 -3.914 -0.197 1.00 0.75 H new ATOM 383 N TYR A 25 3.043 -5.880 -0.295 1.00 0.65 N ATOM 384 CA TYR A 25 1.599 -6.038 -0.239 1.00 0.63 C ATOM 385 C TYR A 25 1.238 -7.464 0.188 1.00 0.63 C ATOM 386 O TYR A 25 0.401 -7.649 1.075 1.00 0.60 O ATOM 387 CB TYR A 25 1.033 -5.665 -1.617 1.00 0.72 C ATOM 388 CG TYR A 25 -0.450 -5.907 -1.814 1.00 0.71 C ATOM 389 CD1 TYR A 25 -1.377 -4.884 -1.542 1.00 1.54 C ATOM 390 CD2 TYR A 25 -0.893 -7.128 -2.355 1.00 2.00 C ATOM 391 CE1 TYR A 25 -2.744 -5.089 -1.795 1.00 1.74 C ATOM 392 CE2 TYR A 25 -2.257 -7.325 -2.621 1.00 2.05 C ATOM 393 CZ TYR A 25 -3.186 -6.310 -2.329 1.00 1.17 C ATOM 394 OH TYR A 25 -4.523 -6.565 -2.415 1.00 1.48 O ATOM 0 H TYR A 25 3.377 -5.524 -1.190 1.00 0.65 H new ATOM 0 HA TYR A 25 1.157 -5.379 0.508 1.00 0.63 H new ATOM 0 HB2 TYR A 25 1.236 -4.609 -1.797 1.00 0.72 H new ATOM 0 HB3 TYR A 25 1.577 -6.228 -2.376 1.00 0.72 H new ATOM 0 HD1 TYR A 25 -1.038 -3.941 -1.139 1.00 1.54 H new ATOM 0 HD2 TYR A 25 -0.183 -7.914 -2.566 1.00 2.00 H new ATOM 0 HE1 TYR A 25 -3.456 -4.306 -1.578 1.00 1.74 H new ATOM 0 HE2 TYR A 25 -2.594 -8.257 -3.050 1.00 2.05 H new ATOM 0 HH TYR A 25 -4.662 -7.452 -2.808 1.00 1.48 H new ATOM 404 N LYS A 26 1.886 -8.464 -0.415 1.00 0.72 N ATOM 405 CA LYS A 26 1.739 -9.853 -0.033 1.00 0.83 C ATOM 406 C LYS A 26 2.127 -10.051 1.441 1.00 0.78 C ATOM 407 O LYS A 26 1.338 -10.578 2.224 1.00 0.86 O ATOM 408 CB LYS A 26 2.566 -10.770 -0.951 1.00 1.01 C ATOM 409 CG LYS A 26 2.181 -10.700 -2.435 1.00 1.95 C ATOM 410 CD LYS A 26 0.921 -11.504 -2.780 1.00 2.80 C ATOM 411 CE LYS A 26 0.745 -11.547 -4.307 1.00 4.01 C ATOM 412 NZ LYS A 26 -0.445 -12.311 -4.717 1.00 4.77 N ATOM 0 H LYS A 26 2.533 -8.320 -1.190 1.00 0.72 H new ATOM 0 HA LYS A 26 0.691 -10.129 -0.149 1.00 0.83 H new ATOM 0 HB2 LYS A 26 3.620 -10.510 -0.849 1.00 1.01 H new ATOM 0 HB3 LYS A 26 2.457 -11.799 -0.609 1.00 1.01 H new ATOM 0 HG2 LYS A 26 2.024 -9.658 -2.713 1.00 1.95 H new ATOM 0 HG3 LYS A 26 3.013 -11.068 -3.036 1.00 1.95 H new ATOM 0 HD2 LYS A 26 1.002 -12.516 -2.384 1.00 2.80 H new ATOM 0 HD3 LYS A 26 0.047 -11.049 -2.315 1.00 2.80 H new ATOM 0 HE2 LYS A 26 0.669 -10.529 -4.689 1.00 4.01 H new ATOM 0 HE3 LYS A 26 1.632 -11.992 -4.759 1.00 4.01 H new ATOM 0 HZ1 LYS A 26 -0.518 -12.310 -5.754 1.00 4.77 H new ATOM 0 HZ2 LYS A 26 -0.363 -13.290 -4.377 1.00 4.77 H new ATOM 0 HZ3 LYS A 26 -1.296 -11.873 -4.309 1.00 4.77 H new ATOM 426 N ARG A 27 3.344 -9.644 1.818 1.00 0.73 N ATOM 427 CA ARG A 27 3.829 -9.805 3.187 1.00 0.76 C ATOM 428 C ARG A 27 2.838 -9.216 4.189 1.00 0.71 C ATOM 429 O ARG A 27 2.433 -9.896 5.131 1.00 0.80 O ATOM 430 CB ARG A 27 5.217 -9.170 3.385 1.00 0.82 C ATOM 431 CG ARG A 27 6.348 -10.150 3.055 1.00 1.97 C ATOM 432 CD ARG A 27 7.702 -9.606 3.536 1.00 2.15 C ATOM 433 NE ARG A 27 8.303 -8.670 2.572 1.00 3.27 N ATOM 434 CZ ARG A 27 9.019 -7.576 2.878 1.00 4.26 C ATOM 435 NH1 ARG A 27 8.904 -7.028 4.084 1.00 4.57 N ATOM 436 NH2 ARG A 27 9.839 -7.036 1.979 1.00 5.87 N ATOM 0 H ARG A 27 4.012 -9.199 1.188 1.00 0.73 H new ATOM 0 HA ARG A 27 3.922 -10.876 3.366 1.00 0.76 H new ATOM 0 HB2 ARG A 27 5.306 -8.287 2.752 1.00 0.82 H new ATOM 0 HB3 ARG A 27 5.318 -8.834 4.417 1.00 0.82 H new ATOM 0 HG2 ARG A 27 6.150 -11.112 3.527 1.00 1.97 H new ATOM 0 HG3 ARG A 27 6.382 -10.323 1.979 1.00 1.97 H new ATOM 0 HD2 ARG A 27 7.569 -9.102 4.493 1.00 2.15 H new ATOM 0 HD3 ARG A 27 8.386 -10.438 3.706 1.00 2.15 H new ATOM 0 HE ARG A 27 8.163 -8.871 1.582 1.00 3.27 H new ATOM 0 HH11 ARG A 27 8.274 -7.439 4.773 1.00 4.57 H new ATOM 0 HH12 ARG A 27 9.446 -6.197 4.320 1.00 4.57 H new ATOM 0 HH21 ARG A 27 9.926 -7.453 1.052 1.00 5.87 H new ATOM 0 HH22 ARG A 27 10.380 -6.205 2.217 1.00 5.87 H new ATOM 450 N LEU A 28 2.456 -7.956 4.000 1.00 0.61 N ATOM 451 CA LEU A 28 1.501 -7.270 4.833 1.00 0.56 C ATOM 452 C LEU A 28 0.215 -8.080 4.917 1.00 0.62 C ATOM 453 O LEU A 28 -0.282 -8.298 6.018 1.00 0.72 O ATOM 454 CB LEU A 28 1.226 -5.895 4.221 1.00 0.59 C ATOM 455 CG LEU A 28 2.132 -4.766 4.721 1.00 0.87 C ATOM 456 CD1 LEU A 28 1.805 -4.353 6.161 1.00 2.40 C ATOM 457 CD2 LEU A 28 3.628 -5.052 4.617 1.00 2.68 C ATOM 0 H LEU A 28 2.817 -7.378 3.241 1.00 0.61 H new ATOM 0 HA LEU A 28 1.896 -7.150 5.842 1.00 0.56 H new ATOM 0 HB2 LEU A 28 1.329 -5.970 3.138 1.00 0.59 H new ATOM 0 HB3 LEU A 28 0.190 -5.625 4.425 1.00 0.59 H new ATOM 0 HG LEU A 28 1.913 -3.945 4.039 1.00 0.87 H new ATOM 0 HD11 LEU A 28 2.474 -3.550 6.470 1.00 2.40 H new ATOM 0 HD12 LEU A 28 0.773 -4.006 6.215 1.00 2.40 H new ATOM 0 HD13 LEU A 28 1.935 -5.209 6.823 1.00 2.40 H new ATOM 0 HD21 LEU A 28 4.189 -4.197 4.994 1.00 2.68 H new ATOM 0 HD22 LEU A 28 3.872 -5.935 5.208 1.00 2.68 H new ATOM 0 HD23 LEU A 28 3.893 -5.229 3.575 1.00 2.68 H new ATOM 469 N ALA A 29 -0.311 -8.550 3.780 1.00 0.67 N ATOM 470 CA ALA A 29 -1.568 -9.285 3.776 1.00 0.84 C ATOM 471 C ALA A 29 -1.481 -10.444 4.766 1.00 0.99 C ATOM 472 O ALA A 29 -2.319 -10.598 5.645 1.00 1.25 O ATOM 473 CB ALA A 29 -1.885 -9.829 2.378 1.00 1.04 C ATOM 0 H ALA A 29 0.115 -8.433 2.861 1.00 0.67 H new ATOM 0 HA ALA A 29 -2.367 -8.603 4.068 1.00 0.84 H new ATOM 0 HB1 ALA A 29 -2.829 -10.373 2.405 1.00 1.04 H new ATOM 0 HB2 ALA A 29 -1.964 -9.000 1.674 1.00 1.04 H new ATOM 0 HB3 ALA A 29 -1.088 -10.501 2.060 1.00 1.04 H new ATOM 479 N MET A 30 -0.409 -11.228 4.634 1.00 0.98 N ATOM 480 CA MET A 30 -0.143 -12.381 5.471 1.00 1.18 C ATOM 481 C MET A 30 0.223 -11.981 6.908 1.00 1.29 C ATOM 482 O MET A 30 0.298 -12.846 7.778 1.00 1.76 O ATOM 483 CB MET A 30 0.961 -13.218 4.814 1.00 1.37 C ATOM 484 CG MET A 30 0.548 -13.700 3.417 1.00 2.13 C ATOM 485 SD MET A 30 1.881 -14.467 2.469 1.00 2.65 S ATOM 486 CE MET A 30 1.016 -14.685 0.905 1.00 3.62 C ATOM 0 H MET A 30 0.308 -11.069 3.926 1.00 0.98 H new ATOM 0 HA MET A 30 -1.051 -12.979 5.553 1.00 1.18 H new ATOM 0 HB2 MET A 30 1.873 -12.625 4.740 1.00 1.37 H new ATOM 0 HB3 MET A 30 1.190 -14.078 5.443 1.00 1.37 H new ATOM 0 HG2 MET A 30 -0.268 -14.416 3.519 1.00 2.13 H new ATOM 0 HG3 MET A 30 0.159 -12.852 2.853 1.00 2.13 H new ATOM 0 HE1 MET A 30 1.685 -15.151 0.181 1.00 3.62 H new ATOM 0 HE2 MET A 30 0.145 -15.322 1.057 1.00 3.62 H new ATOM 0 HE3 MET A 30 0.694 -13.714 0.529 1.00 3.62 H new ATOM 496 N LYS A 31 0.500 -10.701 7.171 1.00 1.06 N ATOM 497 CA LYS A 31 0.824 -10.189 8.485 1.00 1.25 C ATOM 498 C LYS A 31 -0.460 -9.939 9.271 1.00 1.38 C ATOM 499 O LYS A 31 -0.640 -10.504 10.345 1.00 1.65 O ATOM 500 CB LYS A 31 1.694 -8.928 8.385 1.00 1.24 C ATOM 501 CG LYS A 31 2.513 -8.745 9.670 1.00 1.39 C ATOM 502 CD LYS A 31 3.499 -7.572 9.570 1.00 2.03 C ATOM 503 CE LYS A 31 2.832 -6.191 9.634 1.00 2.83 C ATOM 504 NZ LYS A 31 2.367 -5.850 10.992 1.00 3.76 N ATOM 0 H LYS A 31 0.502 -9.981 6.449 1.00 1.06 H new ATOM 0 HA LYS A 31 1.411 -10.932 9.024 1.00 1.25 H new ATOM 0 HB2 LYS A 31 2.362 -9.006 7.527 1.00 1.24 H new ATOM 0 HB3 LYS A 31 1.063 -8.055 8.220 1.00 1.24 H new ATOM 0 HG2 LYS A 31 1.837 -8.578 10.509 1.00 1.39 H new ATOM 0 HG3 LYS A 31 3.063 -9.662 9.882 1.00 1.39 H new ATOM 0 HD2 LYS A 31 4.226 -7.651 10.378 1.00 2.03 H new ATOM 0 HD3 LYS A 31 4.052 -7.654 8.635 1.00 2.03 H new ATOM 0 HE2 LYS A 31 3.539 -5.434 9.295 1.00 2.83 H new ATOM 0 HE3 LYS A 31 1.986 -6.168 8.947 1.00 2.83 H new ATOM 0 HZ1 LYS A 31 1.925 -4.909 10.981 1.00 3.76 H new ATOM 0 HZ2 LYS A 31 1.672 -6.556 11.308 1.00 3.76 H new ATOM 0 HZ3 LYS A 31 3.176 -5.845 11.645 1.00 3.76 H new ATOM 518 N TYR A 32 -1.379 -9.132 8.733 1.00 1.33 N ATOM 519 CA TYR A 32 -2.670 -8.876 9.357 1.00 1.61 C ATOM 520 C TYR A 32 -3.702 -9.886 8.847 1.00 1.72 C ATOM 521 O TYR A 32 -4.890 -9.588 8.741 1.00 2.15 O ATOM 522 CB TYR A 32 -3.082 -7.410 9.143 1.00 1.75 C ATOM 523 CG TYR A 32 -3.412 -6.995 7.720 1.00 1.64 C ATOM 524 CD1 TYR A 32 -4.724 -7.121 7.222 1.00 2.88 C ATOM 525 CD2 TYR A 32 -2.403 -6.502 6.879 1.00 2.66 C ATOM 526 CE1 TYR A 32 -4.964 -7.009 5.843 1.00 4.21 C ATOM 527 CE2 TYR A 32 -2.661 -6.335 5.508 1.00 3.75 C ATOM 528 CZ TYR A 32 -3.927 -6.612 4.986 1.00 4.37 C ATOM 529 OH TYR A 32 -4.092 -6.613 3.634 1.00 5.97 O ATOM 0 H TYR A 32 -1.243 -8.639 7.850 1.00 1.33 H new ATOM 0 HA TYR A 32 -2.604 -9.017 10.436 1.00 1.61 H new ATOM 0 HB2 TYR A 32 -3.952 -7.207 9.767 1.00 1.75 H new ATOM 0 HB3 TYR A 32 -2.274 -6.773 9.505 1.00 1.75 H new ATOM 0 HD1 TYR A 32 -5.544 -7.304 7.900 1.00 2.88 H new ATOM 0 HD2 TYR A 32 -1.433 -6.252 7.283 1.00 2.66 H new ATOM 0 HE1 TYR A 32 -5.943 -7.228 5.444 1.00 4.21 H new ATOM 0 HE2 TYR A 32 -1.875 -5.990 4.853 1.00 3.75 H new ATOM 0 HH TYR A 32 -4.868 -6.062 3.399 1.00 5.97 H new ATOM 539 N HIS A 33 -3.254 -11.092 8.499 1.00 1.68 N ATOM 540 CA HIS A 33 -4.148 -12.109 7.980 1.00 1.88 C ATOM 541 C HIS A 33 -5.272 -12.358 9.001 1.00 2.33 C ATOM 542 O HIS A 33 -4.997 -12.544 10.188 1.00 2.67 O ATOM 543 CB HIS A 33 -3.373 -13.385 7.618 1.00 1.96 C ATOM 544 CG HIS A 33 -3.666 -13.971 6.255 1.00 2.36 C ATOM 545 ND1 HIS A 33 -3.417 -15.277 5.899 1.00 3.34 N ATOM 546 CD2 HIS A 33 -3.934 -13.286 5.095 1.00 3.04 C ATOM 547 CE1 HIS A 33 -3.534 -15.373 4.567 1.00 3.75 C ATOM 548 NE2 HIS A 33 -3.841 -14.183 4.028 1.00 3.64 N ATOM 0 H HIS A 33 -2.278 -11.382 8.569 1.00 1.68 H new ATOM 0 HA HIS A 33 -4.608 -11.766 7.054 1.00 1.88 H new ATOM 0 HB2 HIS A 33 -2.306 -13.168 7.677 1.00 1.96 H new ATOM 0 HB3 HIS A 33 -3.587 -14.143 8.372 1.00 1.96 H new ATOM 0 HD2 HIS A 33 -4.175 -12.236 5.021 1.00 3.04 H new ATOM 0 HE1 HIS A 33 -3.399 -16.285 4.004 1.00 3.75 H new ATOM 0 HE2 HIS A 33 -3.979 -13.975 3.039 1.00 3.64 H new ATOM 556 N PRO A 34 -6.539 -12.280 8.580 1.00 2.63 N ATOM 557 CA PRO A 34 -7.671 -12.282 9.487 1.00 3.12 C ATOM 558 C PRO A 34 -7.991 -13.715 9.902 1.00 3.46 C ATOM 559 O PRO A 34 -8.273 -14.549 9.040 1.00 3.70 O ATOM 560 CB PRO A 34 -8.810 -11.659 8.678 1.00 3.49 C ATOM 561 CG PRO A 34 -8.475 -12.014 7.231 1.00 3.48 C ATOM 562 CD PRO A 34 -6.955 -11.963 7.227 1.00 2.79 C ATOM 0 HA PRO A 34 -7.489 -11.728 10.408 1.00 3.12 H new ATOM 0 HB2 PRO A 34 -9.778 -12.064 8.974 1.00 3.49 H new ATOM 0 HB3 PRO A 34 -8.858 -10.580 8.823 1.00 3.49 H new ATOM 0 HG2 PRO A 34 -8.849 -13.000 6.957 1.00 3.48 H new ATOM 0 HG3 PRO A 34 -8.907 -11.303 6.527 1.00 3.48 H new ATOM 0 HD2 PRO A 34 -6.543 -12.678 6.515 1.00 2.79 H new ATOM 0 HD3 PRO A 34 -6.599 -10.976 6.931 1.00 2.79 H new ATOM 570 N ASP A 35 -7.967 -14.010 11.199 1.00 4.03 N ATOM 571 CA ASP A 35 -8.383 -15.290 11.746 1.00 4.50 C ATOM 572 C ASP A 35 -9.896 -15.256 11.987 1.00 3.95 C ATOM 573 O ASP A 35 -10.641 -14.786 11.125 1.00 3.84 O ATOM 574 CB ASP A 35 -7.541 -15.607 12.989 1.00 5.34 C ATOM 575 CG ASP A 35 -7.904 -14.770 14.197 1.00 6.45 C ATOM 576 OD1 ASP A 35 -8.197 -13.577 14.007 1.00 6.93 O ATOM 577 OD2 ASP A 35 -7.926 -15.382 15.289 1.00 7.42 O ATOM 0 H ASP A 35 -7.651 -13.350 11.910 1.00 4.03 H new ATOM 0 HA ASP A 35 -8.204 -16.110 11.051 1.00 4.50 H new ATOM 0 HB2 ASP A 35 -7.660 -16.661 13.239 1.00 5.34 H new ATOM 0 HB3 ASP A 35 -6.488 -15.452 12.753 1.00 5.34 H new ATOM 582 N ARG A 36 -10.399 -15.728 13.130 1.00 4.31 N ATOM 583 CA ARG A 36 -11.813 -15.619 13.483 1.00 3.98 C ATOM 584 C ARG A 36 -12.155 -14.179 13.912 1.00 3.71 C ATOM 585 O ARG A 36 -12.891 -13.979 14.876 1.00 4.34 O ATOM 586 CB ARG A 36 -12.166 -16.623 14.600 1.00 4.43 C ATOM 587 CG ARG A 36 -11.180 -16.655 15.784 1.00 5.15 C ATOM 588 CD ARG A 36 -10.616 -18.057 16.049 1.00 5.26 C ATOM 589 NE ARG A 36 -9.819 -18.572 14.917 1.00 4.86 N ATOM 590 CZ ARG A 36 -8.477 -18.594 14.865 1.00 5.25 C ATOM 591 NH1 ARG A 36 -7.763 -17.946 15.779 1.00 5.93 N ATOM 592 NH2 ARG A 36 -7.847 -19.249 13.890 1.00 5.68 N ATOM 0 H ARG A 36 -9.834 -16.198 13.838 1.00 4.31 H new ATOM 0 HA ARG A 36 -12.410 -15.861 12.604 1.00 3.98 H new ATOM 0 HB2 ARG A 36 -13.159 -16.385 14.981 1.00 4.43 H new ATOM 0 HB3 ARG A 36 -12.221 -17.621 14.166 1.00 4.43 H new ATOM 0 HG2 ARG A 36 -10.357 -15.969 15.584 1.00 5.15 H new ATOM 0 HG3 ARG A 36 -11.684 -16.295 16.681 1.00 5.15 H new ATOM 0 HD2 ARG A 36 -9.995 -18.031 16.944 1.00 5.26 H new ATOM 0 HD3 ARG A 36 -11.438 -18.743 16.251 1.00 5.26 H new ATOM 0 HE ARG A 36 -10.327 -18.939 14.112 1.00 4.86 H new ATOM 0 HH11 ARG A 36 -8.234 -17.430 16.522 1.00 5.93 H new ATOM 0 HH12 ARG A 36 -6.744 -17.964 15.737 1.00 5.93 H new ATOM 0 HH21 ARG A 36 -8.384 -19.739 13.175 1.00 5.68 H new ATOM 0 HH22 ARG A 36 -6.828 -19.260 13.859 1.00 5.68 H new ATOM 606 N ASN A 37 -11.647 -13.165 13.212 1.00 3.12 N ATOM 607 CA ASN A 37 -11.746 -11.772 13.635 1.00 3.07 C ATOM 608 C ASN A 37 -13.044 -11.177 13.097 1.00 2.75 C ATOM 609 O ASN A 37 -13.070 -10.257 12.277 1.00 2.84 O ATOM 610 CB ASN A 37 -10.500 -10.986 13.220 1.00 3.36 C ATOM 611 CG ASN A 37 -10.321 -9.764 14.115 1.00 4.42 C ATOM 612 OD1 ASN A 37 -11.226 -8.952 14.263 1.00 5.06 O ATOM 613 ND2 ASN A 37 -9.164 -9.643 14.764 1.00 5.36 N ATOM 0 H ASN A 37 -11.152 -13.290 12.329 1.00 3.12 H new ATOM 0 HA ASN A 37 -11.783 -11.711 14.723 1.00 3.07 H new ATOM 0 HB2 ASN A 37 -9.620 -11.626 13.286 1.00 3.36 H new ATOM 0 HB3 ASN A 37 -10.589 -10.673 12.180 1.00 3.36 H new ATOM 0 HD21 ASN A 37 -9.016 -8.861 15.402 1.00 5.36 H new ATOM 0 HD22 ASN A 37 -8.426 -10.333 14.623 1.00 5.36 H new ATOM 620 N GLN A 38 -14.143 -11.783 13.533 1.00 2.99 N ATOM 621 CA GLN A 38 -15.490 -11.313 13.271 1.00 3.25 C ATOM 622 C GLN A 38 -15.599 -9.874 13.789 1.00 3.11 C ATOM 623 O GLN A 38 -15.051 -9.551 14.844 1.00 3.37 O ATOM 624 CB GLN A 38 -16.481 -12.266 13.964 1.00 4.12 C ATOM 625 CG GLN A 38 -17.882 -12.300 13.337 1.00 4.88 C ATOM 626 CD GLN A 38 -18.655 -10.995 13.501 1.00 5.93 C ATOM 627 OE1 GLN A 38 -18.722 -10.437 14.588 1.00 6.57 O ATOM 628 NE2 GLN A 38 -19.232 -10.482 12.423 1.00 6.75 N ATOM 0 H GLN A 38 -14.116 -12.636 14.092 1.00 2.99 H new ATOM 0 HA GLN A 38 -15.725 -11.308 12.207 1.00 3.25 H new ATOM 0 HB2 GLN A 38 -16.066 -13.274 13.949 1.00 4.12 H new ATOM 0 HB3 GLN A 38 -16.573 -11.975 15.010 1.00 4.12 H new ATOM 0 HG2 GLN A 38 -17.790 -12.528 12.275 1.00 4.88 H new ATOM 0 HG3 GLN A 38 -18.454 -13.111 13.789 1.00 4.88 H new ATOM 0 HE21 GLN A 38 -19.162 -10.966 11.528 1.00 6.75 H new ATOM 0 HE22 GLN A 38 -19.746 -9.603 12.489 1.00 6.75 H new ATOM 637 N GLY A 39 -16.283 -9.002 13.055 1.00 3.45 N ATOM 638 CA GLY A 39 -16.572 -7.665 13.534 1.00 3.87 C ATOM 639 C GLY A 39 -15.351 -6.750 13.506 1.00 3.36 C ATOM 640 O GLY A 39 -15.383 -5.699 14.144 1.00 3.21 O ATOM 0 H GLY A 39 -16.646 -9.203 12.123 1.00 3.45 H new ATOM 0 HA2 GLY A 39 -17.362 -7.228 12.923 1.00 3.87 H new ATOM 0 HA3 GLY A 39 -16.953 -7.724 14.554 1.00 3.87 H new ATOM 644 N ASP A 40 -14.300 -7.099 12.754 1.00 3.33 N ATOM 645 CA ASP A 40 -13.177 -6.201 12.540 1.00 3.13 C ATOM 646 C ASP A 40 -13.646 -4.941 11.801 1.00 3.03 C ATOM 647 O ASP A 40 -14.806 -4.818 11.404 1.00 3.99 O ATOM 648 CB ASP A 40 -12.023 -6.898 11.797 1.00 3.41 C ATOM 649 CG ASP A 40 -10.649 -6.406 12.218 1.00 3.23 C ATOM 650 OD1 ASP A 40 -10.445 -5.188 12.393 1.00 3.50 O ATOM 651 OD2 ASP A 40 -9.742 -7.254 12.329 1.00 3.67 O ATOM 0 H ASP A 40 -14.211 -8.001 12.286 1.00 3.33 H new ATOM 0 HA ASP A 40 -12.786 -5.904 13.513 1.00 3.13 H new ATOM 0 HB2 ASP A 40 -12.085 -7.972 11.971 1.00 3.41 H new ATOM 0 HB3 ASP A 40 -12.144 -6.741 10.725 1.00 3.41 H new ATOM 656 N LYS A 41 -12.738 -3.999 11.614 1.00 2.33 N ATOM 657 CA LYS A 41 -12.981 -2.664 11.111 1.00 2.12 C ATOM 658 C LYS A 41 -11.607 -2.105 10.782 1.00 1.80 C ATOM 659 O LYS A 41 -11.317 -1.762 9.636 1.00 1.70 O ATOM 660 CB LYS A 41 -13.694 -1.854 12.208 1.00 2.06 C ATOM 661 CG LYS A 41 -13.710 -0.330 11.999 1.00 3.42 C ATOM 662 CD LYS A 41 -14.074 0.417 13.294 1.00 3.88 C ATOM 663 CE LYS A 41 -15.581 0.588 13.542 1.00 3.88 C ATOM 664 NZ LYS A 41 -16.329 -0.681 13.486 1.00 3.80 N ATOM 0 H LYS A 41 -11.752 -4.159 11.823 1.00 2.33 H new ATOM 0 HA LYS A 41 -13.619 -2.634 10.227 1.00 2.12 H new ATOM 0 HB2 LYS A 41 -14.724 -2.204 12.283 1.00 2.06 H new ATOM 0 HB3 LYS A 41 -13.214 -2.068 13.163 1.00 2.06 H new ATOM 0 HG2 LYS A 41 -12.731 0.000 11.651 1.00 3.42 H new ATOM 0 HG3 LYS A 41 -14.428 -0.077 11.219 1.00 3.42 H new ATOM 0 HD2 LYS A 41 -13.640 -0.118 14.139 1.00 3.88 H new ATOM 0 HD3 LYS A 41 -13.611 1.403 13.270 1.00 3.88 H new ATOM 0 HE2 LYS A 41 -15.732 1.048 14.519 1.00 3.88 H new ATOM 0 HE3 LYS A 41 -15.989 1.275 12.800 1.00 3.88 H new ATOM 0 HZ1 LYS A 41 -17.266 -0.551 13.919 1.00 3.80 H new ATOM 0 HZ2 LYS A 41 -16.443 -0.973 12.494 1.00 3.80 H new ATOM 0 HZ3 LYS A 41 -15.806 -1.415 14.005 1.00 3.80 H new ATOM 678 N GLU A 42 -10.761 -2.012 11.803 1.00 1.70 N ATOM 679 CA GLU A 42 -9.439 -1.448 11.668 1.00 1.48 C ATOM 680 C GLU A 42 -8.586 -2.326 10.759 1.00 1.22 C ATOM 681 O GLU A 42 -7.955 -1.796 9.860 1.00 1.09 O ATOM 682 CB GLU A 42 -8.828 -1.193 13.048 1.00 1.70 C ATOM 683 CG GLU A 42 -9.689 -0.169 13.815 1.00 3.05 C ATOM 684 CD GLU A 42 -8.950 1.127 14.063 1.00 4.06 C ATOM 685 OE1 GLU A 42 -8.405 1.691 13.091 1.00 5.00 O ATOM 686 OE2 GLU A 42 -8.966 1.590 15.227 1.00 4.64 O ATOM 0 H GLU A 42 -10.982 -2.329 12.747 1.00 1.70 H new ATOM 0 HA GLU A 42 -9.491 -0.474 11.182 1.00 1.48 H new ATOM 0 HB2 GLU A 42 -8.769 -2.126 13.609 1.00 1.70 H new ATOM 0 HB3 GLU A 42 -7.809 -0.820 12.942 1.00 1.70 H new ATOM 0 HG2 GLU A 42 -10.598 0.036 13.249 1.00 3.05 H new ATOM 0 HG3 GLU A 42 -9.997 -0.598 14.769 1.00 3.05 H new ATOM 693 N ALA A 43 -8.572 -3.655 10.909 1.00 1.25 N ATOM 694 CA ALA A 43 -7.852 -4.493 9.973 1.00 1.19 C ATOM 695 C ALA A 43 -8.317 -4.258 8.537 1.00 1.01 C ATOM 696 O ALA A 43 -7.519 -4.283 7.602 1.00 0.94 O ATOM 697 CB ALA A 43 -7.950 -5.976 10.308 1.00 1.34 C ATOM 0 H ALA A 43 -9.046 -4.157 11.660 1.00 1.25 H new ATOM 0 HA ALA A 43 -6.805 -4.202 10.062 1.00 1.19 H new ATOM 0 HB1 ALA A 43 -7.391 -6.553 9.572 1.00 1.34 H new ATOM 0 HB2 ALA A 43 -7.534 -6.153 11.300 1.00 1.34 H new ATOM 0 HB3 ALA A 43 -8.995 -6.284 10.293 1.00 1.34 H new ATOM 703 N GLU A 44 -9.624 -4.057 8.358 1.00 1.02 N ATOM 704 CA GLU A 44 -10.191 -3.799 7.050 1.00 0.96 C ATOM 705 C GLU A 44 -9.591 -2.503 6.508 1.00 0.88 C ATOM 706 O GLU A 44 -9.030 -2.474 5.420 1.00 0.81 O ATOM 707 CB GLU A 44 -11.721 -3.733 7.137 1.00 1.14 C ATOM 708 CG GLU A 44 -12.350 -4.089 5.790 1.00 1.29 C ATOM 709 CD GLU A 44 -13.827 -3.799 5.810 1.00 1.85 C ATOM 710 OE1 GLU A 44 -14.570 -4.663 6.309 1.00 2.67 O ATOM 711 OE2 GLU A 44 -14.212 -2.716 5.318 1.00 2.78 O ATOM 0 H GLU A 44 -10.308 -4.070 9.115 1.00 1.02 H new ATOM 0 HA GLU A 44 -9.949 -4.610 6.363 1.00 0.96 H new ATOM 0 HB2 GLU A 44 -12.077 -4.420 7.904 1.00 1.14 H new ATOM 0 HB3 GLU A 44 -12.031 -2.732 7.437 1.00 1.14 H new ATOM 0 HG2 GLU A 44 -11.871 -3.517 4.995 1.00 1.29 H new ATOM 0 HG3 GLU A 44 -12.182 -5.143 5.570 1.00 1.29 H new ATOM 718 N ALA A 45 -9.692 -1.412 7.259 1.00 1.02 N ATOM 719 CA ALA A 45 -9.140 -0.145 6.837 1.00 1.10 C ATOM 720 C ALA A 45 -7.626 -0.235 6.647 1.00 0.93 C ATOM 721 O ALA A 45 -7.069 0.406 5.768 1.00 0.96 O ATOM 722 CB ALA A 45 -9.509 0.946 7.832 1.00 1.38 C ATOM 0 H ALA A 45 -10.155 -1.388 8.167 1.00 1.02 H new ATOM 0 HA ALA A 45 -9.571 0.113 5.870 1.00 1.10 H new ATOM 0 HB1 ALA A 45 -9.087 1.896 7.503 1.00 1.38 H new ATOM 0 HB2 ALA A 45 -10.594 1.032 7.892 1.00 1.38 H new ATOM 0 HB3 ALA A 45 -9.110 0.693 8.814 1.00 1.38 H new ATOM 728 N LYS A 46 -6.958 -1.070 7.432 1.00 0.86 N ATOM 729 CA LYS A 46 -5.538 -1.325 7.306 1.00 0.78 C ATOM 730 C LYS A 46 -5.269 -1.981 5.949 1.00 0.72 C ATOM 731 O LYS A 46 -4.370 -1.582 5.216 1.00 0.78 O ATOM 732 CB LYS A 46 -5.050 -2.153 8.504 1.00 0.82 C ATOM 733 CG LYS A 46 -3.521 -2.157 8.611 1.00 0.97 C ATOM 734 CD LYS A 46 -3.007 -2.616 9.985 1.00 1.52 C ATOM 735 CE LYS A 46 -3.608 -1.764 11.116 1.00 2.23 C ATOM 736 NZ LYS A 46 -2.712 -1.616 12.278 1.00 2.85 N ATOM 0 H LYS A 46 -7.400 -1.596 8.186 1.00 0.86 H new ATOM 0 HA LYS A 46 -4.967 -0.397 7.329 1.00 0.78 H new ATOM 0 HB2 LYS A 46 -5.477 -1.750 9.422 1.00 0.82 H new ATOM 0 HB3 LYS A 46 -5.410 -3.177 8.408 1.00 0.82 H new ATOM 0 HG2 LYS A 46 -3.112 -2.811 7.841 1.00 0.97 H new ATOM 0 HG3 LYS A 46 -3.147 -1.153 8.408 1.00 0.97 H new ATOM 0 HD2 LYS A 46 -3.263 -3.664 10.140 1.00 1.52 H new ATOM 0 HD3 LYS A 46 -1.920 -2.546 10.012 1.00 1.52 H new ATOM 0 HE2 LYS A 46 -3.851 -0.776 10.726 1.00 2.23 H new ATOM 0 HE3 LYS A 46 -4.544 -2.217 11.444 1.00 2.23 H new ATOM 0 HZ1 LYS A 46 -3.177 -1.032 13.002 1.00 2.85 H new ATOM 0 HZ2 LYS A 46 -2.499 -2.554 12.674 1.00 2.85 H new ATOM 0 HZ3 LYS A 46 -1.828 -1.158 11.978 1.00 2.85 H new ATOM 750 N PHE A 47 -6.075 -2.970 5.562 1.00 0.75 N ATOM 751 CA PHE A 47 -6.036 -3.461 4.194 1.00 0.76 C ATOM 752 C PHE A 47 -6.243 -2.293 3.230 1.00 0.73 C ATOM 753 O PHE A 47 -5.538 -2.199 2.229 1.00 0.74 O ATOM 754 CB PHE A 47 -7.077 -4.572 3.974 1.00 0.88 C ATOM 755 CG PHE A 47 -7.236 -5.105 2.559 1.00 1.06 C ATOM 756 CD1 PHE A 47 -6.158 -5.113 1.651 1.00 1.96 C ATOM 757 CD2 PHE A 47 -8.493 -5.590 2.146 1.00 2.36 C ATOM 758 CE1 PHE A 47 -6.354 -5.546 0.331 1.00 2.13 C ATOM 759 CE2 PHE A 47 -8.674 -6.061 0.836 1.00 2.67 C ATOM 760 CZ PHE A 47 -7.605 -6.037 -0.074 1.00 1.85 C ATOM 0 H PHE A 47 -6.750 -3.437 6.168 1.00 0.75 H new ATOM 0 HA PHE A 47 -5.059 -3.903 3.999 1.00 0.76 H new ATOM 0 HB2 PHE A 47 -6.820 -5.409 4.623 1.00 0.88 H new ATOM 0 HB3 PHE A 47 -8.046 -4.198 4.305 1.00 0.88 H new ATOM 0 HD1 PHE A 47 -5.180 -4.785 1.972 1.00 1.96 H new ATOM 0 HD2 PHE A 47 -9.320 -5.599 2.840 1.00 2.36 H new ATOM 0 HE1 PHE A 47 -5.539 -5.501 -0.376 1.00 2.13 H new ATOM 0 HE2 PHE A 47 -9.636 -6.442 0.528 1.00 2.67 H new ATOM 0 HZ PHE A 47 -7.745 -6.395 -1.083 1.00 1.85 H new ATOM 770 N LYS A 48 -7.185 -1.394 3.518 1.00 0.79 N ATOM 771 CA LYS A 48 -7.483 -0.312 2.602 1.00 0.88 C ATOM 772 C LYS A 48 -6.282 0.602 2.442 1.00 0.79 C ATOM 773 O LYS A 48 -5.985 0.944 1.307 1.00 0.86 O ATOM 774 CB LYS A 48 -8.749 0.474 2.957 1.00 1.06 C ATOM 775 CG LYS A 48 -9.944 -0.469 2.855 1.00 1.20 C ATOM 776 CD LYS A 48 -11.245 0.187 3.325 1.00 1.43 C ATOM 777 CE LYS A 48 -12.175 -0.917 3.845 1.00 1.83 C ATOM 778 NZ LYS A 48 -13.562 -0.459 4.028 1.00 2.19 N ATOM 0 H LYS A 48 -7.745 -1.399 4.371 1.00 0.79 H new ATOM 0 HA LYS A 48 -7.699 -0.779 1.641 1.00 0.88 H new ATOM 0 HB2 LYS A 48 -8.672 0.882 3.965 1.00 1.06 H new ATOM 0 HB3 LYS A 48 -8.873 1.319 2.280 1.00 1.06 H new ATOM 0 HG2 LYS A 48 -10.058 -0.797 1.822 1.00 1.20 H new ATOM 0 HG3 LYS A 48 -9.753 -1.360 3.453 1.00 1.20 H new ATOM 0 HD2 LYS A 48 -11.042 0.915 4.111 1.00 1.43 H new ATOM 0 HD3 LYS A 48 -11.717 0.727 2.504 1.00 1.43 H new ATOM 0 HE2 LYS A 48 -12.163 -1.754 3.147 1.00 1.83 H new ATOM 0 HE3 LYS A 48 -11.792 -1.290 4.795 1.00 1.83 H new ATOM 0 HZ1 LYS A 48 -14.108 -1.194 4.521 1.00 2.19 H new ATOM 0 HZ2 LYS A 48 -13.568 0.414 4.593 1.00 2.19 H new ATOM 0 HZ3 LYS A 48 -13.992 -0.273 3.099 1.00 2.19 H new ATOM 792 N GLU A 49 -5.581 0.983 3.512 1.00 0.72 N ATOM 793 CA GLU A 49 -4.460 1.894 3.407 1.00 0.68 C ATOM 794 C GLU A 49 -3.307 1.196 2.683 1.00 0.60 C ATOM 795 O GLU A 49 -2.682 1.776 1.798 1.00 0.72 O ATOM 796 CB GLU A 49 -4.091 2.466 4.787 1.00 0.71 C ATOM 797 CG GLU A 49 -3.336 1.494 5.698 1.00 1.83 C ATOM 798 CD GLU A 49 -3.021 2.049 7.068 1.00 1.75 C ATOM 799 OE1 GLU A 49 -2.948 3.285 7.203 1.00 2.02 O ATOM 800 OE2 GLU A 49 -2.840 1.262 8.019 1.00 2.53 O ATOM 0 H GLU A 49 -5.778 0.668 4.462 1.00 0.72 H new ATOM 0 HA GLU A 49 -4.727 2.762 2.804 1.00 0.68 H new ATOM 0 HB2 GLU A 49 -3.481 3.358 4.645 1.00 0.71 H new ATOM 0 HB3 GLU A 49 -5.004 2.781 5.291 1.00 0.71 H new ATOM 0 HG2 GLU A 49 -3.929 0.586 5.813 1.00 1.83 H new ATOM 0 HG3 GLU A 49 -2.404 1.207 5.211 1.00 1.83 H new ATOM 807 N ILE A 50 -3.033 -0.065 3.027 1.00 0.50 N ATOM 808 CA ILE A 50 -1.969 -0.833 2.397 1.00 0.55 C ATOM 809 C ILE A 50 -2.278 -0.957 0.902 1.00 0.73 C ATOM 810 O ILE A 50 -1.391 -0.803 0.061 1.00 0.84 O ATOM 811 CB ILE A 50 -1.814 -2.197 3.099 1.00 0.50 C ATOM 812 CG1 ILE A 50 -1.409 -1.995 4.574 1.00 0.50 C ATOM 813 CG2 ILE A 50 -0.754 -3.094 2.432 1.00 0.65 C ATOM 814 CD1 ILE A 50 -1.689 -3.255 5.391 1.00 0.58 C ATOM 0 H ILE A 50 -3.543 -0.576 3.748 1.00 0.50 H new ATOM 0 HA ILE A 50 -1.009 -0.328 2.499 1.00 0.55 H new ATOM 0 HB ILE A 50 -2.783 -2.691 3.022 1.00 0.50 H new ATOM 0 HG12 ILE A 50 -0.350 -1.745 4.634 1.00 0.50 H new ATOM 0 HG13 ILE A 50 -1.959 -1.153 4.995 1.00 0.50 H new ATOM 0 HG21 ILE A 50 -0.688 -4.040 2.969 1.00 0.65 H new ATOM 0 HG22 ILE A 50 -1.037 -3.283 1.396 1.00 0.65 H new ATOM 0 HG23 ILE A 50 0.214 -2.594 2.458 1.00 0.65 H new ATOM 0 HD11 ILE A 50 -1.396 -3.089 6.428 1.00 0.58 H new ATOM 0 HD12 ILE A 50 -2.753 -3.488 5.348 1.00 0.58 H new ATOM 0 HD13 ILE A 50 -1.118 -4.089 4.981 1.00 0.58 H new ATOM 826 N LYS A 51 -3.539 -1.220 0.551 1.00 0.79 N ATOM 827 CA LYS A 51 -3.935 -1.267 -0.839 1.00 1.01 C ATOM 828 C LYS A 51 -3.851 0.126 -1.448 1.00 1.01 C ATOM 829 O LYS A 51 -3.406 0.246 -2.582 1.00 1.14 O ATOM 830 CB LYS A 51 -5.330 -1.877 -0.987 1.00 1.21 C ATOM 831 CG LYS A 51 -5.674 -2.140 -2.463 1.00 1.64 C ATOM 832 CD LYS A 51 -6.441 -0.997 -3.153 1.00 2.45 C ATOM 833 CE LYS A 51 -7.911 -0.951 -2.723 1.00 2.48 C ATOM 834 NZ LYS A 51 -8.680 -2.062 -3.311 1.00 2.74 N ATOM 0 H LYS A 51 -4.293 -1.401 1.214 1.00 0.79 H new ATOM 0 HA LYS A 51 -3.248 -1.913 -1.386 1.00 1.01 H new ATOM 0 HB2 LYS A 51 -5.381 -2.811 -0.428 1.00 1.21 H new ATOM 0 HB3 LYS A 51 -6.071 -1.205 -0.553 1.00 1.21 H new ATOM 0 HG2 LYS A 51 -4.750 -2.323 -3.011 1.00 1.64 H new ATOM 0 HG3 LYS A 51 -6.269 -3.051 -2.528 1.00 1.64 H new ATOM 0 HD2 LYS A 51 -5.964 -0.046 -2.917 1.00 2.45 H new ATOM 0 HD3 LYS A 51 -6.383 -1.122 -4.234 1.00 2.45 H new ATOM 0 HE2 LYS A 51 -7.975 -0.998 -1.636 1.00 2.48 H new ATOM 0 HE3 LYS A 51 -8.351 -0.001 -3.027 1.00 2.48 H new ATOM 0 HZ1 LYS A 51 -9.697 -1.892 -3.172 1.00 2.74 H new ATOM 0 HZ2 LYS A 51 -8.476 -2.125 -4.329 1.00 2.74 H new ATOM 0 HZ3 LYS A 51 -8.411 -2.954 -2.848 1.00 2.74 H new ATOM 848 N GLU A 52 -4.278 1.162 -0.721 1.00 0.95 N ATOM 849 CA GLU A 52 -4.286 2.535 -1.195 1.00 1.02 C ATOM 850 C GLU A 52 -2.876 2.833 -1.653 1.00 0.97 C ATOM 851 O GLU A 52 -2.689 3.174 -2.800 1.00 0.97 O ATOM 852 CB GLU A 52 -4.767 3.537 -0.129 1.00 1.16 C ATOM 853 CG GLU A 52 -5.304 4.834 -0.758 1.00 1.24 C ATOM 854 CD GLU A 52 -5.673 5.889 0.267 1.00 1.83 C ATOM 855 OE1 GLU A 52 -5.407 5.669 1.470 1.00 2.95 O ATOM 856 OE2 GLU A 52 -6.189 6.952 -0.139 1.00 2.27 O ATOM 0 H GLU A 52 -4.633 1.061 0.230 1.00 0.95 H new ATOM 0 HA GLU A 52 -5.000 2.646 -2.011 1.00 1.02 H new ATOM 0 HB2 GLU A 52 -5.549 3.076 0.475 1.00 1.16 H new ATOM 0 HB3 GLU A 52 -3.943 3.774 0.544 1.00 1.16 H new ATOM 0 HG2 GLU A 52 -4.551 5.241 -1.433 1.00 1.24 H new ATOM 0 HG3 GLU A 52 -6.181 4.601 -1.362 1.00 1.24 H new ATOM 863 N ALA A 53 -1.881 2.617 -0.797 1.00 0.98 N ATOM 864 CA ALA A 53 -0.487 2.785 -1.157 1.00 1.00 C ATOM 865 C ALA A 53 -0.160 2.128 -2.502 1.00 0.97 C ATOM 866 O ALA A 53 0.429 2.773 -3.359 1.00 1.06 O ATOM 867 CB ALA A 53 0.385 2.236 -0.035 1.00 1.09 C ATOM 0 H ALA A 53 -2.025 2.320 0.168 1.00 0.98 H new ATOM 0 HA ALA A 53 -0.280 3.848 -1.283 1.00 1.00 H new ATOM 0 HB1 ALA A 53 1.436 2.358 -0.298 1.00 1.09 H new ATOM 0 HB2 ALA A 53 0.176 2.779 0.887 1.00 1.09 H new ATOM 0 HB3 ALA A 53 0.168 1.178 0.110 1.00 1.09 H new ATOM 873 N TYR A 54 -0.532 0.867 -2.721 1.00 0.97 N ATOM 874 CA TYR A 54 -0.274 0.208 -3.997 1.00 1.09 C ATOM 875 C TYR A 54 -1.012 0.892 -5.159 1.00 1.08 C ATOM 876 O TYR A 54 -0.427 1.173 -6.203 1.00 1.34 O ATOM 877 CB TYR A 54 -0.639 -1.280 -3.898 1.00 1.27 C ATOM 878 CG TYR A 54 -0.595 -2.050 -5.209 1.00 1.39 C ATOM 879 CD1 TYR A 54 0.587 -2.091 -5.973 1.00 2.62 C ATOM 880 CD2 TYR A 54 -1.750 -2.700 -5.685 1.00 1.75 C ATOM 881 CE1 TYR A 54 0.639 -2.845 -7.156 1.00 2.78 C ATOM 882 CE2 TYR A 54 -1.717 -3.379 -6.916 1.00 2.01 C ATOM 883 CZ TYR A 54 -0.529 -3.431 -7.661 1.00 1.98 C ATOM 884 OH TYR A 54 -0.490 -4.098 -8.846 1.00 2.38 O ATOM 0 H TYR A 54 -1.011 0.285 -2.034 1.00 0.97 H new ATOM 0 HA TYR A 54 0.791 0.294 -4.215 1.00 1.09 H new ATOM 0 HB2 TYR A 54 0.041 -1.758 -3.193 1.00 1.27 H new ATOM 0 HB3 TYR A 54 -1.642 -1.364 -3.480 1.00 1.27 H new ATOM 0 HD1 TYR A 54 1.457 -1.540 -5.648 1.00 2.62 H new ATOM 0 HD2 TYR A 54 -2.661 -2.677 -5.105 1.00 1.75 H new ATOM 0 HE1 TYR A 54 1.577 -2.973 -7.676 1.00 2.78 H new ATOM 0 HE2 TYR A 54 -2.608 -3.862 -7.289 1.00 2.01 H new ATOM 0 HH TYR A 54 -1.382 -4.446 -9.055 1.00 2.38 H new ATOM 894 N GLU A 55 -2.309 1.126 -4.996 1.00 0.92 N ATOM 895 CA GLU A 55 -3.234 1.593 -5.998 1.00 0.92 C ATOM 896 C GLU A 55 -2.782 3.009 -6.413 1.00 0.92 C ATOM 897 O GLU A 55 -2.740 3.351 -7.591 1.00 1.17 O ATOM 898 CB GLU A 55 -4.589 1.466 -5.300 1.00 1.02 C ATOM 899 CG GLU A 55 -5.716 2.331 -5.803 1.00 1.23 C ATOM 900 CD GLU A 55 -6.548 1.539 -6.784 1.00 2.19 C ATOM 901 OE1 GLU A 55 -7.381 0.726 -6.335 1.00 2.73 O ATOM 902 OE2 GLU A 55 -6.272 1.634 -7.995 1.00 3.38 O ATOM 0 H GLU A 55 -2.764 0.982 -4.095 1.00 0.92 H new ATOM 0 HA GLU A 55 -3.286 1.048 -6.940 1.00 0.92 H new ATOM 0 HB2 GLU A 55 -4.907 0.426 -5.370 1.00 1.02 H new ATOM 0 HB3 GLU A 55 -4.444 1.685 -4.242 1.00 1.02 H new ATOM 0 HG2 GLU A 55 -6.334 2.665 -4.970 1.00 1.23 H new ATOM 0 HG3 GLU A 55 -5.318 3.225 -6.283 1.00 1.23 H new ATOM 909 N VAL A 56 -2.340 3.786 -5.433 1.00 0.79 N ATOM 910 CA VAL A 56 -1.758 5.107 -5.536 1.00 0.88 C ATOM 911 C VAL A 56 -0.473 4.970 -6.332 1.00 0.91 C ATOM 912 O VAL A 56 -0.320 5.593 -7.380 1.00 1.13 O ATOM 913 CB VAL A 56 -1.460 5.601 -4.114 1.00 0.93 C ATOM 914 CG1 VAL A 56 -0.343 6.649 -4.035 1.00 1.18 C ATOM 915 CG2 VAL A 56 -2.785 6.080 -3.516 1.00 1.14 C ATOM 0 H VAL A 56 -2.386 3.475 -4.463 1.00 0.79 H new ATOM 0 HA VAL A 56 -2.423 5.816 -6.029 1.00 0.88 H new ATOM 0 HB VAL A 56 -1.056 4.779 -3.523 1.00 0.93 H new ATOM 0 HG11 VAL A 56 -0.195 6.945 -2.997 1.00 1.18 H new ATOM 0 HG12 VAL A 56 0.582 6.225 -4.427 1.00 1.18 H new ATOM 0 HG13 VAL A 56 -0.621 7.522 -4.625 1.00 1.18 H new ATOM 0 HG21 VAL A 56 -2.617 6.441 -2.501 1.00 1.14 H new ATOM 0 HG22 VAL A 56 -3.189 6.888 -4.126 1.00 1.14 H new ATOM 0 HG23 VAL A 56 -3.494 5.253 -3.494 1.00 1.14 H new ATOM 925 N LEU A 57 0.465 4.178 -5.802 1.00 0.90 N ATOM 926 CA LEU A 57 1.802 4.056 -6.349 1.00 1.07 C ATOM 927 C LEU A 57 1.751 3.619 -7.802 1.00 1.43 C ATOM 928 O LEU A 57 2.563 4.069 -8.602 1.00 2.32 O ATOM 929 CB LEU A 57 2.686 3.138 -5.507 1.00 1.00 C ATOM 930 CG LEU A 57 3.137 3.824 -4.205 1.00 1.01 C ATOM 931 CD1 LEU A 57 3.730 2.744 -3.310 1.00 1.03 C ATOM 932 CD2 LEU A 57 4.189 4.916 -4.436 1.00 1.29 C ATOM 0 H LEU A 57 0.307 3.603 -4.975 1.00 0.90 H new ATOM 0 HA LEU A 57 2.264 5.042 -6.314 1.00 1.07 H new ATOM 0 HB2 LEU A 57 2.140 2.225 -5.268 1.00 1.00 H new ATOM 0 HB3 LEU A 57 3.561 2.844 -6.086 1.00 1.00 H new ATOM 0 HG LEU A 57 2.274 4.313 -3.754 1.00 1.01 H new ATOM 0 HD11 LEU A 57 4.063 3.190 -2.373 1.00 1.03 H new ATOM 0 HD12 LEU A 57 2.973 1.987 -3.103 1.00 1.03 H new ATOM 0 HD13 LEU A 57 4.579 2.280 -3.813 1.00 1.03 H new ATOM 0 HD21 LEU A 57 4.466 5.362 -3.481 1.00 1.29 H new ATOM 0 HD22 LEU A 57 5.072 4.478 -4.902 1.00 1.29 H new ATOM 0 HD23 LEU A 57 3.778 5.685 -5.090 1.00 1.29 H new ATOM 944 N THR A 58 0.752 2.836 -8.187 1.00 1.43 N ATOM 945 CA THR A 58 0.550 2.467 -9.578 1.00 1.78 C ATOM 946 C THR A 58 -0.111 3.595 -10.399 1.00 2.27 C ATOM 947 O THR A 58 -0.917 3.352 -11.299 1.00 2.73 O ATOM 948 CB THR A 58 -0.105 1.084 -9.638 1.00 1.80 C ATOM 949 OG1 THR A 58 -1.299 1.014 -8.882 1.00 1.92 O ATOM 950 CG2 THR A 58 0.860 0.047 -9.048 1.00 1.79 C ATOM 0 H THR A 58 0.063 2.442 -7.546 1.00 1.43 H new ATOM 0 HA THR A 58 1.505 2.358 -10.092 1.00 1.78 H new ATOM 0 HB THR A 58 -0.337 0.890 -10.685 1.00 1.80 H new ATOM 0 HG1 THR A 58 -1.079 0.917 -7.932 1.00 1.92 H new ATOM 0 HG21 THR A 58 0.401 -0.941 -9.087 1.00 1.79 H new ATOM 0 HG22 THR A 58 1.785 0.041 -9.625 1.00 1.79 H new ATOM 0 HG23 THR A 58 1.081 0.304 -8.012 1.00 1.79 H new ATOM 958 N ASP A 59 0.308 4.829 -10.107 1.00 2.43 N ATOM 959 CA ASP A 59 0.236 6.021 -10.927 1.00 2.96 C ATOM 960 C ASP A 59 -1.141 6.319 -11.504 1.00 3.03 C ATOM 961 O ASP A 59 -1.356 6.261 -12.714 1.00 3.86 O ATOM 962 CB ASP A 59 1.353 5.952 -11.966 1.00 3.99 C ATOM 963 CG ASP A 59 1.432 7.188 -12.822 1.00 4.89 C ATOM 964 OD1 ASP A 59 0.945 8.256 -12.402 1.00 5.33 O ATOM 965 OD2 ASP A 59 1.994 7.069 -13.929 1.00 5.66 O ATOM 0 H ASP A 59 0.744 5.027 -9.207 1.00 2.43 H new ATOM 0 HA ASP A 59 0.395 6.890 -10.289 1.00 2.96 H new ATOM 0 HB2 ASP A 59 2.306 5.806 -11.458 1.00 3.99 H new ATOM 0 HB3 ASP A 59 1.195 5.083 -12.605 1.00 3.99 H new ATOM 970 N SER A 60 -2.055 6.686 -10.611 1.00 3.81 N ATOM 971 CA SER A 60 -3.302 7.342 -10.945 1.00 5.17 C ATOM 972 C SER A 60 -3.147 8.829 -10.634 1.00 4.94 C ATOM 973 O SER A 60 -2.976 9.659 -11.528 1.00 5.51 O ATOM 974 CB SER A 60 -4.410 6.695 -10.117 1.00 6.73 C ATOM 975 OG SER A 60 -3.997 6.576 -8.760 1.00 7.68 O ATOM 0 H SER A 60 -1.940 6.528 -9.610 1.00 3.81 H new ATOM 0 HA SER A 60 -3.558 7.237 -11.999 1.00 5.17 H new ATOM 0 HB2 SER A 60 -5.318 7.294 -10.178 1.00 6.73 H new ATOM 0 HB3 SER A 60 -4.650 5.711 -10.520 1.00 6.73 H new ATOM 0 HG SER A 60 -4.713 6.162 -8.235 1.00 7.68 H new ATOM 981 N GLN A 61 -3.182 9.160 -9.344 1.00 4.64 N ATOM 982 CA GLN A 61 -3.170 10.507 -8.827 1.00 4.77 C ATOM 983 C GLN A 61 -1.986 10.686 -7.889 1.00 3.63 C ATOM 984 O GLN A 61 -1.026 11.389 -8.202 1.00 3.28 O ATOM 985 CB GLN A 61 -4.511 10.749 -8.123 1.00 5.93 C ATOM 986 CG GLN A 61 -4.497 12.027 -7.289 1.00 6.24 C ATOM 987 CD GLN A 61 -5.918 12.500 -6.986 1.00 7.67 C ATOM 988 OE1 GLN A 61 -6.677 12.834 -7.892 1.00 7.84 O ATOM 989 NE2 GLN A 61 -6.303 12.513 -5.719 1.00 9.01 N ATOM 0 H GLN A 61 -3.221 8.457 -8.606 1.00 4.64 H new ATOM 0 HA GLN A 61 -3.054 11.240 -9.626 1.00 4.77 H new ATOM 0 HB2 GLN A 61 -5.305 10.811 -8.867 1.00 5.93 H new ATOM 0 HB3 GLN A 61 -4.742 9.899 -7.480 1.00 5.93 H new ATOM 0 HG2 GLN A 61 -3.962 11.850 -6.356 1.00 6.24 H new ATOM 0 HG3 GLN A 61 -3.956 12.808 -7.823 1.00 6.24 H new ATOM 0 HE21 GLN A 61 -5.653 12.231 -4.985 1.00 9.01 H new ATOM 0 HE22 GLN A 61 -7.250 12.805 -5.477 1.00 9.01 H new ATOM 998 N LYS A 62 -2.084 10.089 -6.705 1.00 3.52 N ATOM 999 CA LYS A 62 -1.225 10.416 -5.582 1.00 3.11 C ATOM 1000 C LYS A 62 0.253 10.202 -5.919 1.00 2.15 C ATOM 1001 O LYS A 62 1.096 10.974 -5.468 1.00 2.49 O ATOM 1002 CB LYS A 62 -1.664 9.574 -4.384 1.00 3.76 C ATOM 1003 CG LYS A 62 -2.860 10.163 -3.634 1.00 4.89 C ATOM 1004 CD LYS A 62 -3.403 9.158 -2.606 1.00 5.46 C ATOM 1005 CE LYS A 62 -4.045 9.913 -1.433 1.00 6.94 C ATOM 1006 NZ LYS A 62 -4.627 9.049 -0.387 1.00 7.84 N ATOM 0 H LYS A 62 -2.768 9.360 -6.501 1.00 3.52 H new ATOM 0 HA LYS A 62 -1.325 11.474 -5.339 1.00 3.11 H new ATOM 0 HB2 LYS A 62 -1.918 8.571 -4.727 1.00 3.76 H new ATOM 0 HB3 LYS A 62 -0.826 9.472 -3.694 1.00 3.76 H new ATOM 0 HG2 LYS A 62 -2.563 11.082 -3.130 1.00 4.89 H new ATOM 0 HG3 LYS A 62 -3.646 10.427 -4.342 1.00 4.89 H new ATOM 0 HD2 LYS A 62 -4.138 8.504 -3.076 1.00 5.46 H new ATOM 0 HD3 LYS A 62 -2.596 8.522 -2.243 1.00 5.46 H new ATOM 0 HE2 LYS A 62 -3.292 10.556 -0.977 1.00 6.94 H new ATOM 0 HE3 LYS A 62 -4.827 10.565 -1.823 1.00 6.94 H new ATOM 0 HZ1 LYS A 62 -5.196 9.627 0.264 1.00 7.84 H new ATOM 0 HZ2 LYS A 62 -5.232 8.328 -0.829 1.00 7.84 H new ATOM 0 HZ3 LYS A 62 -3.863 8.582 0.142 1.00 7.84 H new ATOM 1020 N ARG A 63 0.575 9.174 -6.705 1.00 1.60 N ATOM 1021 CA ARG A 63 1.965 8.940 -7.093 1.00 1.12 C ATOM 1022 C ARG A 63 2.440 10.092 -7.954 1.00 1.33 C ATOM 1023 O ARG A 63 3.441 10.697 -7.610 1.00 1.89 O ATOM 1024 CB ARG A 63 2.187 7.562 -7.711 1.00 1.50 C ATOM 1025 CG ARG A 63 3.643 7.062 -7.617 1.00 1.95 C ATOM 1026 CD ARG A 63 4.515 7.515 -8.784 1.00 2.72 C ATOM 1027 NE ARG A 63 5.741 6.694 -8.912 1.00 3.32 N ATOM 1028 CZ ARG A 63 5.837 5.466 -9.460 1.00 4.10 C ATOM 1029 NH1 ARG A 63 4.757 4.832 -9.909 1.00 4.94 N ATOM 1030 NH2 ARG A 63 6.999 4.818 -9.522 1.00 4.80 N ATOM 0 H ARG A 63 -0.094 8.502 -7.079 1.00 1.60 H new ATOM 0 HA ARG A 63 2.587 8.917 -6.198 1.00 1.12 H new ATOM 0 HB2 ARG A 63 1.534 6.843 -7.216 1.00 1.50 H new ATOM 0 HB3 ARG A 63 1.891 7.593 -8.760 1.00 1.50 H new ATOM 0 HG2 ARG A 63 4.082 7.418 -6.685 1.00 1.95 H new ATOM 0 HG3 ARG A 63 3.643 5.973 -7.574 1.00 1.95 H new ATOM 0 HD2 ARG A 63 3.941 7.457 -9.709 1.00 2.72 H new ATOM 0 HD3 ARG A 63 4.791 8.560 -8.646 1.00 2.72 H new ATOM 0 HE ARG A 63 6.603 7.100 -8.547 1.00 3.32 H new ATOM 0 HH11 ARG A 63 3.841 5.275 -9.841 1.00 4.94 H new ATOM 0 HH12 ARG A 63 4.845 3.903 -10.321 1.00 4.94 H new ATOM 0 HH21 ARG A 63 7.844 5.250 -9.149 1.00 4.80 H new ATOM 0 HH22 ARG A 63 7.043 3.890 -9.942 1.00 4.80 H new ATOM 1044 N ALA A 64 1.700 10.454 -9.002 1.00 1.89 N ATOM 1045 CA ALA A 64 2.070 11.590 -9.833 1.00 2.39 C ATOM 1046 C ALA A 64 2.252 12.841 -8.977 1.00 1.74 C ATOM 1047 O ALA A 64 3.262 13.523 -9.082 1.00 1.66 O ATOM 1048 CB ALA A 64 1.034 11.806 -10.941 1.00 3.54 C ATOM 0 H ALA A 64 0.846 9.977 -9.291 1.00 1.89 H new ATOM 0 HA ALA A 64 3.025 11.378 -10.314 1.00 2.39 H new ATOM 0 HB1 ALA A 64 1.327 12.660 -11.552 1.00 3.54 H new ATOM 0 HB2 ALA A 64 0.978 10.915 -11.566 1.00 3.54 H new ATOM 0 HB3 ALA A 64 0.058 11.998 -10.494 1.00 3.54 H new ATOM 1054 N ALA A 65 1.312 13.121 -8.075 1.00 1.74 N ATOM 1055 CA ALA A 65 1.422 14.267 -7.187 1.00 1.83 C ATOM 1056 C ALA A 65 2.735 14.228 -6.400 1.00 1.47 C ATOM 1057 O ALA A 65 3.378 15.252 -6.169 1.00 1.68 O ATOM 1058 CB ALA A 65 0.228 14.320 -6.232 1.00 2.72 C ATOM 0 H ALA A 65 0.466 12.566 -7.943 1.00 1.74 H new ATOM 0 HA ALA A 65 1.420 15.170 -7.798 1.00 1.83 H new ATOM 0 HB1 ALA A 65 0.326 15.184 -5.574 1.00 2.72 H new ATOM 0 HB2 ALA A 65 -0.694 14.405 -6.807 1.00 2.72 H new ATOM 0 HB3 ALA A 65 0.200 13.410 -5.633 1.00 2.72 H new ATOM 1064 N TYR A 66 3.096 13.052 -5.890 1.00 1.53 N ATOM 1065 CA TYR A 66 4.321 12.862 -5.126 1.00 2.28 C ATOM 1066 C TYR A 66 5.547 13.039 -6.030 1.00 2.50 C ATOM 1067 O TYR A 66 6.515 13.693 -5.648 1.00 3.23 O ATOM 1068 CB TYR A 66 4.268 11.512 -4.387 1.00 2.58 C ATOM 1069 CG TYR A 66 5.561 10.733 -4.335 1.00 4.25 C ATOM 1070 CD1 TYR A 66 6.542 11.030 -3.374 1.00 4.70 C ATOM 1071 CD2 TYR A 66 5.788 9.712 -5.273 1.00 6.06 C ATOM 1072 CE1 TYR A 66 7.753 10.317 -3.369 1.00 6.36 C ATOM 1073 CE2 TYR A 66 6.984 8.985 -5.245 1.00 7.94 C ATOM 1074 CZ TYR A 66 7.990 9.318 -4.326 1.00 7.94 C ATOM 1075 OH TYR A 66 9.200 8.693 -4.371 1.00 9.81 O ATOM 0 H TYR A 66 2.542 12.202 -5.997 1.00 1.53 H new ATOM 0 HA TYR A 66 4.414 13.628 -4.356 1.00 2.28 H new ATOM 0 HB2 TYR A 66 3.935 11.693 -3.365 1.00 2.58 H new ATOM 0 HB3 TYR A 66 3.511 10.889 -4.864 1.00 2.58 H new ATOM 0 HD1 TYR A 66 6.366 11.804 -2.641 1.00 4.70 H new ATOM 0 HD2 TYR A 66 5.038 9.488 -6.017 1.00 6.06 H new ATOM 0 HE1 TYR A 66 8.504 10.539 -2.626 1.00 6.36 H new ATOM 0 HE2 TYR A 66 7.132 8.166 -5.933 1.00 7.94 H new ATOM 0 HH TYR A 66 9.198 8.027 -5.090 1.00 9.81 H new ATOM 1085 N ASP A 67 5.503 12.466 -7.227 1.00 2.27 N ATOM 1086 CA ASP A 67 6.604 12.467 -8.173 1.00 3.06 C ATOM 1087 C ASP A 67 6.900 13.904 -8.585 1.00 3.03 C ATOM 1088 O ASP A 67 8.054 14.332 -8.629 1.00 3.78 O ATOM 1089 CB ASP A 67 6.224 11.626 -9.403 1.00 3.35 C ATOM 1090 CG ASP A 67 7.259 10.584 -9.735 1.00 4.30 C ATOM 1091 OD1 ASP A 67 8.456 10.919 -9.798 1.00 4.61 O ATOM 1092 OD2 ASP A 67 6.859 9.426 -9.967 1.00 5.31 O ATOM 0 H ASP A 67 4.678 11.976 -7.572 1.00 2.27 H new ATOM 0 HA ASP A 67 7.493 12.034 -7.714 1.00 3.06 H new ATOM 0 HB2 ASP A 67 5.267 11.137 -9.222 1.00 3.35 H new ATOM 0 HB3 ASP A 67 6.089 12.285 -10.261 1.00 3.35 H new ATOM 1097 N GLN A 68 5.830 14.643 -8.869 1.00 2.29 N ATOM 1098 CA GLN A 68 5.845 15.984 -9.392 1.00 2.40 C ATOM 1099 C GLN A 68 6.478 16.899 -8.354 1.00 2.72 C ATOM 1100 O GLN A 68 7.476 17.561 -8.635 1.00 3.55 O ATOM 1101 CB GLN A 68 4.404 16.346 -9.771 1.00 2.13 C ATOM 1102 CG GLN A 68 4.285 17.635 -10.578 1.00 2.76 C ATOM 1103 CD GLN A 68 4.250 18.864 -9.684 1.00 3.50 C ATOM 1104 OE1 GLN A 68 3.277 19.092 -8.974 1.00 4.72 O ATOM 1105 NE2 GLN A 68 5.293 19.683 -9.703 1.00 4.12 N ATOM 0 H GLN A 68 4.883 14.292 -8.728 1.00 2.29 H new ATOM 0 HA GLN A 68 6.448 16.090 -10.294 1.00 2.40 H new ATOM 0 HB2 GLN A 68 3.973 15.527 -10.347 1.00 2.13 H new ATOM 0 HB3 GLN A 68 3.812 16.442 -8.861 1.00 2.13 H new ATOM 0 HG2 GLN A 68 5.127 17.711 -11.266 1.00 2.76 H new ATOM 0 HG3 GLN A 68 3.380 17.601 -11.184 1.00 2.76 H new ATOM 0 HE21 GLN A 68 6.093 19.476 -10.301 1.00 4.12 H new ATOM 0 HE22 GLN A 68 5.295 20.520 -9.120 1.00 4.12 H new ATOM 1114 N TYR A 69 5.931 16.920 -7.136 1.00 2.65 N ATOM 1115 CA TYR A 69 6.455 17.803 -6.095 1.00 3.67 C ATOM 1116 C TYR A 69 6.017 17.377 -4.693 1.00 4.18 C ATOM 1117 O TYR A 69 5.484 18.177 -3.922 1.00 4.80 O ATOM 1118 CB TYR A 69 6.109 19.261 -6.426 1.00 3.93 C ATOM 1119 CG TYR A 69 6.854 20.310 -5.634 1.00 4.77 C ATOM 1120 CD1 TYR A 69 8.196 20.598 -5.942 1.00 5.59 C ATOM 1121 CD2 TYR A 69 6.138 21.162 -4.782 1.00 5.53 C ATOM 1122 CE1 TYR A 69 8.782 21.787 -5.476 1.00 6.63 C ATOM 1123 CE2 TYR A 69 6.734 22.331 -4.288 1.00 6.83 C ATOM 1124 CZ TYR A 69 8.034 22.674 -4.686 1.00 7.18 C ATOM 1125 OH TYR A 69 8.566 23.876 -4.333 1.00 8.52 O ATOM 0 H TYR A 69 5.138 16.345 -6.851 1.00 2.65 H new ATOM 0 HA TYR A 69 7.542 17.719 -6.081 1.00 3.67 H new ATOM 0 HB2 TYR A 69 6.301 19.429 -7.486 1.00 3.93 H new ATOM 0 HB3 TYR A 69 5.040 19.406 -6.269 1.00 3.93 H new ATOM 0 HD1 TYR A 69 8.775 19.906 -6.536 1.00 5.59 H new ATOM 0 HD2 TYR A 69 5.123 20.917 -4.505 1.00 5.53 H new ATOM 0 HE1 TYR A 69 9.807 22.018 -5.725 1.00 6.63 H new ATOM 0 HE2 TYR A 69 6.193 22.966 -3.602 1.00 6.83 H new ATOM 0 HH TYR A 69 7.920 24.372 -3.787 1.00 8.52 H new ATOM 1135 N GLY A 70 6.295 16.114 -4.366 1.00 4.34 N ATOM 1136 CA GLY A 70 6.329 15.530 -3.033 1.00 5.40 C ATOM 1137 C GLY A 70 5.625 16.330 -1.954 1.00 5.93 C ATOM 1138 O GLY A 70 6.239 17.086 -1.205 1.00 6.99 O ATOM 0 H GLY A 70 6.518 15.424 -5.084 1.00 4.34 H new ATOM 0 HA2 GLY A 70 5.879 14.538 -3.078 1.00 5.40 H new ATOM 0 HA3 GLY A 70 7.370 15.395 -2.740 1.00 5.40 H new ATOM 1142 N HIS A 71 4.332 16.083 -1.860 1.00 5.68 N ATOM 1143 CA HIS A 71 3.460 16.517 -0.786 1.00 6.48 C ATOM 1144 C HIS A 71 3.540 18.033 -0.601 1.00 6.78 C ATOM 1145 O HIS A 71 3.734 18.526 0.511 1.00 7.93 O ATOM 1146 CB HIS A 71 3.746 15.702 0.480 1.00 7.78 C ATOM 1147 CG HIS A 71 3.800 14.214 0.229 1.00 8.85 C ATOM 1148 ND1 HIS A 71 2.754 13.327 0.297 1.00 9.60 N ATOM 1149 CD2 HIS A 71 4.892 13.521 -0.217 1.00 9.78 C ATOM 1150 CE1 HIS A 71 3.220 12.124 -0.076 1.00 10.87 C ATOM 1151 NE2 HIS A 71 4.530 12.181 -0.392 1.00 11.03 N ATOM 0 H HIS A 71 3.835 15.545 -2.570 1.00 5.68 H new ATOM 0 HA HIS A 71 2.419 16.319 -1.042 1.00 6.48 H new ATOM 0 HB2 HIS A 71 4.695 16.027 0.907 1.00 7.78 H new ATOM 0 HB3 HIS A 71 2.975 15.911 1.221 1.00 7.78 H new ATOM 0 HD2 HIS A 71 5.870 13.939 -0.403 1.00 9.78 H new ATOM 0 HE1 HIS A 71 2.622 11.226 -0.118 1.00 10.87 H new ATOM 0 HE2 HIS A 71 5.128 11.412 -0.694 1.00 11.03 H new ATOM 1159 N ALA A 72 3.379 18.755 -1.711 1.00 6.02 N ATOM 1160 CA ALA A 72 3.085 20.184 -1.787 1.00 6.41 C ATOM 1161 C ALA A 72 2.607 20.514 -3.210 1.00 5.58 C ATOM 1162 O ALA A 72 2.904 21.579 -3.750 1.00 6.10 O ATOM 1163 CB ALA A 72 4.335 20.996 -1.423 1.00 7.72 C ATOM 0 H ALA A 72 3.455 18.331 -2.635 1.00 6.02 H new ATOM 0 HA ALA A 72 2.300 20.445 -1.078 1.00 6.41 H new ATOM 0 HB1 ALA A 72 4.107 22.060 -1.482 1.00 7.72 H new ATOM 0 HB2 ALA A 72 4.648 20.748 -0.409 1.00 7.72 H new ATOM 0 HB3 ALA A 72 5.139 20.758 -2.119 1.00 7.72 H new ATOM 1169 N ALA A 73 1.925 19.563 -3.847 1.00 4.70 N ATOM 1170 CA ALA A 73 1.664 19.535 -5.273 1.00 4.41 C ATOM 1171 C ALA A 73 0.164 19.588 -5.534 1.00 5.15 C ATOM 1172 O ALA A 73 -0.328 20.462 -6.242 1.00 5.75 O ATOM 1173 CB ALA A 73 2.255 18.242 -5.848 1.00 3.93 C ATOM 0 H ALA A 73 1.526 18.762 -3.358 1.00 4.70 H new ATOM 0 HA ALA A 73 2.123 20.400 -5.752 1.00 4.41 H new ATOM 0 HB1 ALA A 73 2.069 18.203 -6.921 1.00 3.93 H new ATOM 0 HB2 ALA A 73 3.329 18.220 -5.665 1.00 3.93 H new ATOM 0 HB3 ALA A 73 1.788 17.383 -5.367 1.00 3.93 H new ATOM 1179 N PHE A 74 -0.557 18.605 -4.999 1.00 5.71 N ATOM 1180 CA PHE A 74 -1.952 18.336 -5.310 1.00 6.96 C ATOM 1181 C PHE A 74 -2.598 17.702 -4.072 1.00 8.02 C ATOM 1182 O PHE A 74 -3.401 16.773 -4.184 1.00 8.94 O ATOM 1183 CB PHE A 74 -2.009 17.421 -6.552 1.00 7.27 C ATOM 1184 CG PHE A 74 -3.174 17.663 -7.494 1.00 7.89 C ATOM 1185 CD1 PHE A 74 -3.063 18.662 -8.481 1.00 7.94 C ATOM 1186 CD2 PHE A 74 -4.297 16.814 -7.487 1.00 9.15 C ATOM 1187 CE1 PHE A 74 -4.068 18.815 -9.452 1.00 9.07 C ATOM 1188 CE2 PHE A 74 -5.293 16.952 -8.471 1.00 10.14 C ATOM 1189 CZ PHE A 74 -5.179 17.954 -9.451 1.00 10.03 C ATOM 0 H PHE A 74 -0.170 17.955 -4.315 1.00 5.71 H new ATOM 0 HA PHE A 74 -2.506 19.244 -5.549 1.00 6.96 H new ATOM 0 HB2 PHE A 74 -1.082 17.541 -7.112 1.00 7.27 H new ATOM 0 HB3 PHE A 74 -2.046 16.385 -6.216 1.00 7.27 H new ATOM 0 HD1 PHE A 74 -2.202 19.313 -8.492 1.00 7.94 H new ATOM 0 HD2 PHE A 74 -4.394 16.055 -6.725 1.00 9.15 H new ATOM 0 HE1 PHE A 74 -3.987 19.592 -10.197 1.00 9.07 H new ATOM 0 HE2 PHE A 74 -6.145 16.288 -8.474 1.00 10.14 H new ATOM 0 HZ PHE A 74 -5.946 18.062 -10.204 1.00 10.03 H new ATOM 1199 N GLU A 75 -2.252 18.186 -2.877 1.00 8.30 N ATOM 1200 CA GLU A 75 -2.748 17.693 -1.591 1.00 9.64 C ATOM 1201 C GLU A 75 -4.191 18.145 -1.297 1.00 10.60 C ATOM 1202 O GLU A 75 -4.646 18.021 -0.155 1.00 11.71 O ATOM 1203 CB GLU A 75 -1.756 18.096 -0.478 1.00 9.51 C ATOM 1204 CG GLU A 75 -0.674 17.034 -0.224 1.00 10.33 C ATOM 1205 CD GLU A 75 -0.903 16.350 1.104 1.00 11.71 C ATOM 1206 OE1 GLU A 75 -1.649 15.351 1.134 1.00 12.57 O ATOM 1207 OE2 GLU A 75 -0.317 16.796 2.110 1.00 12.21 O ATOM 0 H GLU A 75 -1.595 18.960 -2.775 1.00 8.30 H new ATOM 0 HA GLU A 75 -2.802 16.605 -1.631 1.00 9.64 H new ATOM 0 HB2 GLU A 75 -1.277 19.037 -0.749 1.00 9.51 H new ATOM 0 HB3 GLU A 75 -2.307 18.273 0.446 1.00 9.51 H new ATOM 0 HG2 GLU A 75 -0.685 16.296 -1.026 1.00 10.33 H new ATOM 0 HG3 GLU A 75 0.311 17.501 -0.234 1.00 10.33 H new ATOM 1214 N GLN A 76 -4.919 18.613 -2.316 1.00 10.43 N ATOM 1215 CA GLN A 76 -6.257 19.165 -2.234 1.00 11.52 C ATOM 1216 C GLN A 76 -6.286 20.188 -1.098 1.00 12.31 C ATOM 1217 O GLN A 76 -5.253 20.882 -0.955 1.00 11.88 O ATOM 1218 CB GLN A 76 -7.241 17.994 -2.161 1.00 12.65 C ATOM 1219 CG GLN A 76 -8.732 18.359 -2.171 1.00 13.51 C ATOM 1220 CD GLN A 76 -9.338 18.488 -0.779 1.00 14.27 C ATOM 1221 OE1 GLN A 76 -9.993 19.478 -0.464 1.00 14.72 O ATOM 1222 NE2 GLN A 76 -9.167 17.494 0.083 1.00 14.74 N ATOM 1223 OXT GLN A 76 -7.385 20.641 -0.737 1.00 13.37 O ATOM 0 H GLN A 76 -4.561 18.612 -3.271 1.00 10.43 H new ATOM 0 HA GLN A 76 -6.569 19.734 -3.110 1.00 11.52 H new ATOM 0 HB2 GLN A 76 -7.045 17.329 -3.003 1.00 12.65 H new ATOM 0 HB3 GLN A 76 -7.033 17.428 -1.253 1.00 12.65 H new ATOM 0 HG2 GLN A 76 -8.863 19.301 -2.704 1.00 13.51 H new ATOM 0 HG3 GLN A 76 -9.280 17.599 -2.728 1.00 13.51 H new ATOM 0 HE21 GLN A 76 -8.622 16.675 -0.185 1.00 14.74 H new ATOM 0 HE22 GLN A 76 -9.581 17.549 1.014 1.00 14.74 H new TER 1232 GLN A 76