USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 418 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 3 TYR OH : rot 30:sc= 0.214 USER MOD Set 1.2: A 47 THR OG1 : rot -117:sc= 0.499 USER MOD Single : A 1 ALA N :NH3+ -166:sc= -0.0613 (180deg=-0.252) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.245) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0932 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.862 K(o=-0.86,f=-3.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -1.54 K(o=-1.5,f=-6!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= -0.121 (180deg=-0.477) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.58 K(o=-1.6,f=-5.7!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 147:sc= -0.144 (180deg=-0.792) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -4.36! C(o=-4.4!,f=-5.9!) USER MOD Single : A 41 ASN :FLIP amide:sc= -1.96 F(o=-3.1,f=-2) USER MOD Single : A 42 LYS NZ :NH3+ -124:sc= 0.232 (180deg=-0.428) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.186 -0.365 0.151 1.00 14.34 N ATOM 2 CA ALA A 1 1.202 -0.297 -0.288 1.00 12.32 C ATOM 3 C ALA A 1 1.447 -1.219 -1.477 1.00 23.32 C ATOM 4 O ALA A 1 2.357 -0.992 -2.275 1.00 75.13 O ATOM 5 CB ALA A 1 2.136 -0.651 0.859 1.00 3.05 C ATOM 0 H1 ALA A 1 -0.387 0.429 0.792 1.00 14.34 H new ATOM 0 H2 ALA A 1 -0.815 -0.310 -0.676 1.00 14.34 H new ATOM 0 H3 ALA A 1 -0.349 -1.263 0.651 1.00 14.34 H new ATOM 0 HA ALA A 1 1.407 0.725 -0.606 1.00 12.32 H new ATOM 0 HB1 ALA A 1 3.169 -0.596 0.517 1.00 3.05 H new ATOM 0 HB2 ALA A 1 1.988 0.051 1.679 1.00 3.05 H new ATOM 0 HB3 ALA A 1 1.921 -1.662 1.204 1.00 3.05 H new ATOM 11 N LYS A 2 0.632 -2.262 -1.589 1.00 35.12 N ATOM 12 CA LYS A 2 0.759 -3.220 -2.681 1.00 31.03 C ATOM 13 C LYS A 2 -0.449 -3.150 -3.610 1.00 2.12 C ATOM 14 O LYS A 2 -1.509 -2.652 -3.229 1.00 45.44 O ATOM 15 CB LYS A 2 0.908 -4.639 -2.127 1.00 10.11 C ATOM 16 CG LYS A 2 2.168 -4.841 -1.303 1.00 12.02 C ATOM 17 CD LYS A 2 2.036 -6.029 -0.365 1.00 61.42 C ATOM 18 CE LYS A 2 2.141 -7.347 -1.118 1.00 32.24 C ATOM 19 NZ LYS A 2 1.720 -8.501 -0.276 1.00 20.41 N ATOM 0 H LYS A 2 -0.125 -2.466 -0.936 1.00 35.12 H new ATOM 0 HA LYS A 2 1.651 -2.964 -3.253 1.00 31.03 H new ATOM 0 HB2 LYS A 2 0.040 -4.873 -1.511 1.00 10.11 H new ATOM 0 HB3 LYS A 2 0.909 -5.346 -2.957 1.00 10.11 H new ATOM 0 HG2 LYS A 2 3.018 -4.994 -1.968 1.00 12.02 H new ATOM 0 HG3 LYS A 2 2.374 -3.940 -0.724 1.00 12.02 H new ATOM 0 HD2 LYS A 2 2.814 -5.981 0.397 1.00 61.42 H new ATOM 0 HD3 LYS A 2 1.079 -5.980 0.154 1.00 61.42 H new ATOM 0 HE2 LYS A 2 1.520 -7.305 -2.013 1.00 32.24 H new ATOM 0 HE3 LYS A 2 3.169 -7.495 -1.450 1.00 32.24 H new ATOM 0 HZ1 LYS A 2 1.806 -9.380 -0.824 1.00 20.41 H new ATOM 0 HZ2 LYS A 2 2.329 -8.557 0.566 1.00 20.41 H new ATOM 0 HZ3 LYS A 2 0.731 -8.373 0.020 1.00 20.41 H new ATOM 33 N TYR A 3 -0.282 -3.653 -4.828 1.00 12.22 N ATOM 34 CA TYR A 3 -1.359 -3.646 -5.811 1.00 63.13 C ATOM 35 C TYR A 3 -1.654 -5.059 -6.305 1.00 73.10 C ATOM 36 O TYR A 3 -0.743 -5.815 -6.644 1.00 33.30 O ATOM 37 CB TYR A 3 -0.992 -2.747 -6.993 1.00 73.03 C ATOM 38 CG TYR A 3 -0.467 -1.390 -6.582 1.00 31.20 C ATOM 39 CD1 TYR A 3 -1.336 -0.342 -6.305 1.00 53.12 C ATOM 40 CD2 TYR A 3 0.898 -1.156 -6.471 1.00 52.11 C ATOM 41 CE1 TYR A 3 -0.861 0.900 -5.930 1.00 31.23 C ATOM 42 CE2 TYR A 3 1.382 0.082 -6.095 1.00 31.01 C ATOM 43 CZ TYR A 3 0.499 1.107 -5.825 1.00 74.45 C ATOM 44 OH TYR A 3 0.977 2.342 -5.452 1.00 31.42 O ATOM 0 H TYR A 3 0.588 -4.070 -5.158 1.00 12.22 H new ATOM 0 HA TYR A 3 -2.255 -3.254 -5.329 1.00 63.13 H new ATOM 0 HB2 TYR A 3 -0.239 -3.249 -7.601 1.00 73.03 H new ATOM 0 HB3 TYR A 3 -1.872 -2.612 -7.622 1.00 73.03 H new ATOM 0 HD1 TYR A 3 -2.401 -0.501 -6.384 1.00 53.12 H new ATOM 0 HD2 TYR A 3 1.593 -1.956 -6.682 1.00 52.11 H new ATOM 0 HE1 TYR A 3 -1.550 1.704 -5.720 1.00 31.23 H new ATOM 0 HE2 TYR A 3 2.446 0.247 -6.013 1.00 31.01 H new ATOM 0 HH TYR A 3 0.326 2.782 -4.866 1.00 31.42 H new ATOM 54 N THR A 4 -2.936 -5.409 -6.344 1.00 32.43 N ATOM 55 CA THR A 4 -3.354 -6.731 -6.795 1.00 52.40 C ATOM 56 C THR A 4 -3.915 -6.676 -8.212 1.00 5.14 C ATOM 57 O THR A 4 -4.896 -5.982 -8.475 1.00 62.31 O ATOM 58 CB THR A 4 -4.417 -7.334 -5.858 1.00 31.23 C ATOM 59 OG1 THR A 4 -4.248 -6.823 -4.531 1.00 43.40 O ATOM 60 CG2 THR A 4 -4.321 -8.852 -5.837 1.00 72.33 C ATOM 0 H THR A 4 -3.703 -4.795 -6.069 1.00 32.43 H new ATOM 0 HA THR A 4 -2.467 -7.365 -6.782 1.00 52.40 H new ATOM 0 HB THR A 4 -5.401 -7.052 -6.233 1.00 31.23 H new ATOM 0 HG1 THR A 4 -4.929 -7.210 -3.942 1.00 43.40 H new ATOM 0 HG21 THR A 4 -5.082 -9.255 -5.168 1.00 72.33 H new ATOM 0 HG22 THR A 4 -4.479 -9.241 -6.843 1.00 72.33 H new ATOM 0 HG23 THR A 4 -3.333 -9.149 -5.484 1.00 72.33 H new ATOM 68 N GLY A 5 -3.284 -7.413 -9.121 1.00 54.04 N ATOM 69 CA GLY A 5 -3.735 -7.434 -10.501 1.00 34.34 C ATOM 70 C GLY A 5 -3.758 -8.834 -11.082 1.00 22.12 C ATOM 71 O GLY A 5 -3.112 -9.743 -10.558 1.00 53.53 O ATOM 0 H GLY A 5 -2.469 -7.995 -8.927 1.00 54.04 H new ATOM 0 HA2 GLY A 5 -4.734 -7.003 -10.560 1.00 34.34 H new ATOM 0 HA3 GLY A 5 -3.080 -6.805 -11.104 1.00 34.34 H new ATOM 75 N LYS A 6 -4.504 -9.011 -12.167 1.00 11.42 N ATOM 76 CA LYS A 6 -4.610 -10.310 -12.820 1.00 45.34 C ATOM 77 C LYS A 6 -4.036 -10.256 -14.233 1.00 21.32 C ATOM 78 O LYS A 6 -4.149 -9.242 -14.922 1.00 32.01 O ATOM 79 CB LYS A 6 -6.071 -10.762 -12.869 1.00 24.32 C ATOM 80 CG LYS A 6 -6.675 -11.015 -11.498 1.00 63.13 C ATOM 81 CD LYS A 6 -7.931 -10.188 -11.282 1.00 30.35 C ATOM 82 CE LYS A 6 -9.078 -10.678 -12.152 1.00 61.32 C ATOM 83 NZ LYS A 6 -10.335 -9.924 -11.890 1.00 43.21 N ATOM 0 H LYS A 6 -5.045 -8.270 -12.613 1.00 11.42 H new ATOM 0 HA LYS A 6 -4.033 -11.029 -12.239 1.00 45.34 H new ATOM 0 HB2 LYS A 6 -6.661 -10.002 -13.382 1.00 24.32 H new ATOM 0 HB3 LYS A 6 -6.141 -11.674 -13.462 1.00 24.32 H new ATOM 0 HG2 LYS A 6 -6.913 -12.074 -11.394 1.00 63.13 H new ATOM 0 HG3 LYS A 6 -5.943 -10.775 -10.727 1.00 63.13 H new ATOM 0 HD2 LYS A 6 -8.223 -10.235 -10.233 1.00 30.35 H new ATOM 0 HD3 LYS A 6 -7.723 -9.142 -11.508 1.00 30.35 H new ATOM 0 HE2 LYS A 6 -8.806 -10.576 -13.203 1.00 61.32 H new ATOM 0 HE3 LYS A 6 -9.246 -11.739 -11.968 1.00 61.32 H new ATOM 0 HZ1 LYS A 6 -11.092 -10.288 -12.503 1.00 43.21 H new ATOM 0 HZ2 LYS A 6 -10.609 -10.042 -10.894 1.00 43.21 H new ATOM 0 HZ3 LYS A 6 -10.183 -8.915 -12.090 1.00 43.21 H new ATOM 97 N CYS A 7 -3.421 -11.355 -14.659 1.00 11.42 N ATOM 98 CA CYS A 7 -2.831 -11.434 -15.989 1.00 44.33 C ATOM 99 C CYS A 7 -3.368 -12.641 -16.752 1.00 21.41 C ATOM 100 O CYS A 7 -3.975 -13.539 -16.168 1.00 33.53 O ATOM 101 CB CYS A 7 -1.306 -11.517 -15.889 1.00 52.25 C ATOM 102 SG CYS A 7 -0.670 -13.201 -15.613 1.00 21.24 S ATOM 0 H CYS A 7 -3.319 -12.203 -14.101 1.00 11.42 H new ATOM 0 HA CYS A 7 -3.104 -10.531 -16.535 1.00 44.33 H new ATOM 0 HB2 CYS A 7 -0.870 -11.121 -16.806 1.00 52.25 H new ATOM 0 HB3 CYS A 7 -0.970 -10.875 -15.074 1.00 52.25 H new ATOM 107 N THR A 8 -3.140 -12.657 -18.062 1.00 2.24 N ATOM 108 CA THR A 8 -3.601 -13.752 -18.905 1.00 21.31 C ATOM 109 C THR A 8 -2.428 -14.561 -19.447 1.00 5.34 C ATOM 110 O THR A 8 -1.345 -14.023 -19.680 1.00 62.11 O ATOM 111 CB THR A 8 -4.443 -13.236 -20.087 1.00 2.42 C ATOM 112 OG1 THR A 8 -4.309 -11.814 -20.199 1.00 64.45 O ATOM 113 CG2 THR A 8 -5.909 -13.599 -19.907 1.00 0.14 C ATOM 0 H THR A 8 -2.638 -11.923 -18.562 1.00 2.24 H new ATOM 0 HA THR A 8 -4.222 -14.392 -18.278 1.00 21.31 H new ATOM 0 HB THR A 8 -4.078 -13.709 -20.999 1.00 2.42 H new ATOM 0 HG1 THR A 8 -4.846 -11.493 -20.954 1.00 64.45 H new ATOM 0 HG21 THR A 8 -6.483 -13.224 -20.754 1.00 0.14 H new ATOM 0 HG22 THR A 8 -6.011 -14.683 -19.851 1.00 0.14 H new ATOM 0 HG23 THR A 8 -6.285 -13.151 -18.987 1.00 0.14 H new ATOM 121 N LYS A 9 -2.649 -15.856 -19.645 1.00 41.44 N ATOM 122 CA LYS A 9 -1.610 -16.739 -20.162 1.00 35.30 C ATOM 123 C LYS A 9 -1.426 -16.543 -21.663 1.00 75.14 C ATOM 124 O LYS A 9 -0.365 -16.838 -22.212 1.00 4.31 O ATOM 125 CB LYS A 9 -1.961 -18.199 -19.867 1.00 34.41 C ATOM 126 CG LYS A 9 -1.055 -19.196 -20.567 1.00 65.44 C ATOM 127 CD LYS A 9 -1.404 -20.627 -20.193 1.00 53.02 C ATOM 128 CE LYS A 9 -0.159 -21.493 -20.077 1.00 73.04 C ATOM 129 NZ LYS A 9 0.715 -21.371 -21.277 1.00 75.51 N ATOM 0 H LYS A 9 -3.539 -16.318 -19.455 1.00 41.44 H new ATOM 0 HA LYS A 9 -0.674 -16.488 -19.664 1.00 35.30 H new ATOM 0 HB2 LYS A 9 -1.908 -18.366 -18.791 1.00 34.41 H new ATOM 0 HB3 LYS A 9 -2.992 -18.384 -20.168 1.00 34.41 H new ATOM 0 HG2 LYS A 9 -1.140 -19.070 -21.646 1.00 65.44 H new ATOM 0 HG3 LYS A 9 -0.017 -18.993 -20.303 1.00 65.44 H new ATOM 0 HD2 LYS A 9 -1.944 -20.635 -19.246 1.00 53.02 H new ATOM 0 HD3 LYS A 9 -2.072 -21.048 -20.944 1.00 53.02 H new ATOM 0 HE2 LYS A 9 0.402 -21.205 -19.188 1.00 73.04 H new ATOM 0 HE3 LYS A 9 -0.452 -22.535 -19.945 1.00 73.04 H new ATOM 0 HZ1 LYS A 9 1.396 -22.157 -21.292 1.00 75.51 H new ATOM 0 HZ2 LYS A 9 0.131 -21.403 -22.137 1.00 75.51 H new ATOM 0 HZ3 LYS A 9 1.229 -20.468 -21.242 1.00 75.51 H new ATOM 143 N SER A 10 -2.467 -16.043 -22.322 1.00 42.32 N ATOM 144 CA SER A 10 -2.420 -15.809 -23.761 1.00 32.21 C ATOM 145 C SER A 10 -1.753 -14.473 -24.073 1.00 73.01 C ATOM 146 O SER A 10 -0.884 -14.387 -24.941 1.00 11.12 O ATOM 147 CB SER A 10 -3.832 -15.837 -24.349 1.00 70.35 C ATOM 148 OG SER A 10 -4.811 -15.732 -23.331 1.00 34.32 O ATOM 0 H SER A 10 -3.353 -15.792 -21.883 1.00 42.32 H new ATOM 0 HA SER A 10 -1.829 -16.604 -24.215 1.00 32.21 H new ATOM 0 HB2 SER A 10 -3.950 -15.017 -25.057 1.00 70.35 H new ATOM 0 HB3 SER A 10 -3.979 -16.763 -24.905 1.00 70.35 H new ATOM 0 HG SER A 10 -5.704 -15.751 -23.733 1.00 34.32 H new ATOM 154 N LYS A 11 -2.167 -13.432 -23.359 1.00 42.40 N ATOM 155 CA LYS A 11 -1.611 -12.098 -23.557 1.00 25.43 C ATOM 156 C LYS A 11 -0.380 -11.887 -22.681 1.00 3.11 C ATOM 157 O LYS A 11 0.385 -10.946 -22.886 1.00 42.41 O ATOM 158 CB LYS A 11 -2.663 -11.033 -23.242 1.00 43.51 C ATOM 159 CG LYS A 11 -2.680 -9.883 -24.235 1.00 21.21 C ATOM 160 CD LYS A 11 -4.039 -9.742 -24.900 1.00 45.55 C ATOM 161 CE LYS A 11 -4.150 -8.432 -25.666 1.00 72.25 C ATOM 162 NZ LYS A 11 -5.157 -8.514 -26.761 1.00 0.14 N ATOM 0 H LYS A 11 -2.886 -13.486 -22.638 1.00 42.40 H new ATOM 0 HA LYS A 11 -1.312 -12.007 -24.601 1.00 25.43 H new ATOM 0 HB2 LYS A 11 -3.647 -11.501 -23.224 1.00 43.51 H new ATOM 0 HB3 LYS A 11 -2.479 -10.637 -22.243 1.00 43.51 H new ATOM 0 HG2 LYS A 11 -2.426 -8.955 -23.723 1.00 21.21 H new ATOM 0 HG3 LYS A 11 -1.917 -10.046 -24.996 1.00 21.21 H new ATOM 0 HD2 LYS A 11 -4.201 -10.578 -25.581 1.00 45.55 H new ATOM 0 HD3 LYS A 11 -4.822 -9.790 -24.144 1.00 45.55 H new ATOM 0 HE2 LYS A 11 -4.425 -7.632 -24.979 1.00 72.25 H new ATOM 0 HE3 LYS A 11 -3.178 -8.173 -26.085 1.00 72.25 H new ATOM 0 HZ1 LYS A 11 -5.203 -7.602 -27.259 1.00 0.14 H new ATOM 0 HZ2 LYS A 11 -4.882 -9.261 -27.430 1.00 0.14 H new ATOM 0 HZ3 LYS A 11 -6.090 -8.736 -26.359 1.00 0.14 H new ATOM 176 N ASN A 12 -0.195 -12.770 -21.705 1.00 22.01 N ATOM 177 CA ASN A 12 0.944 -12.680 -20.798 1.00 42.05 C ATOM 178 C ASN A 12 1.090 -11.265 -20.247 1.00 42.13 C ATOM 179 O ASN A 12 2.201 -10.796 -20.001 1.00 30.45 O ATOM 180 CB ASN A 12 2.229 -13.094 -21.518 1.00 63.22 C ATOM 181 CG ASN A 12 3.367 -13.374 -20.555 1.00 72.11 C ATOM 182 OD1 ASN A 12 3.281 -13.060 -19.368 1.00 4.41 O ATOM 183 ND2 ASN A 12 4.440 -13.968 -21.064 1.00 31.31 N ATOM 0 H ASN A 12 -0.819 -13.556 -21.522 1.00 22.01 H new ATOM 0 HA ASN A 12 0.767 -13.359 -19.964 1.00 42.05 H new ATOM 0 HB2 ASN A 12 2.036 -13.984 -22.117 1.00 63.22 H new ATOM 0 HB3 ASN A 12 2.526 -12.304 -22.208 1.00 63.22 H new ATOM 0 HD21 ASN A 12 5.237 -14.182 -20.465 1.00 31.31 H new ATOM 0 HD22 ASN A 12 4.467 -14.210 -22.054 1.00 31.31 H new ATOM 190 N GLU A 13 -0.039 -10.590 -20.057 1.00 34.45 N ATOM 191 CA GLU A 13 -0.036 -9.229 -19.535 1.00 14.23 C ATOM 192 C GLU A 13 -0.927 -9.117 -18.300 1.00 61.25 C ATOM 193 O GLU A 13 -2.036 -9.651 -18.271 1.00 13.21 O ATOM 194 CB GLU A 13 -0.509 -8.246 -20.608 1.00 62.34 C ATOM 195 CG GLU A 13 -0.498 -6.796 -20.154 1.00 31.51 C ATOM 196 CD GLU A 13 -1.638 -5.991 -20.746 1.00 32.00 C ATOM 197 OE1 GLU A 13 -2.775 -6.112 -20.243 1.00 62.33 O ATOM 198 OE2 GLU A 13 -1.393 -5.239 -21.713 1.00 11.15 O ATOM 0 H GLU A 13 -0.967 -10.963 -20.257 1.00 34.45 H new ATOM 0 HA GLU A 13 0.986 -8.980 -19.249 1.00 14.23 H new ATOM 0 HB2 GLU A 13 0.127 -8.347 -21.487 1.00 62.34 H new ATOM 0 HB3 GLU A 13 -1.520 -8.514 -20.914 1.00 62.34 H new ATOM 0 HG2 GLU A 13 -0.559 -6.759 -19.066 1.00 31.51 H new ATOM 0 HG3 GLU A 13 0.450 -6.338 -20.436 1.00 31.51 H new ATOM 205 N CYS A 14 -0.433 -8.420 -17.283 1.00 24.44 N ATOM 206 CA CYS A 14 -1.181 -8.239 -16.045 1.00 0.42 C ATOM 207 C CYS A 14 -1.892 -6.888 -16.032 1.00 62.33 C ATOM 208 O CYS A 14 -1.535 -5.979 -16.782 1.00 32.10 O ATOM 209 CB CYS A 14 -0.246 -8.346 -14.839 1.00 20.34 C ATOM 210 SG CYS A 14 -1.087 -8.785 -13.283 1.00 65.21 S ATOM 0 H CYS A 14 0.483 -7.971 -17.292 1.00 24.44 H new ATOM 0 HA CYS A 14 -1.932 -9.027 -15.985 1.00 0.42 H new ATOM 0 HB2 CYS A 14 0.518 -9.094 -15.050 1.00 20.34 H new ATOM 0 HB3 CYS A 14 0.268 -7.394 -14.706 1.00 20.34 H new ATOM 215 N LYS A 15 -2.899 -6.764 -15.175 1.00 75.41 N ATOM 216 CA LYS A 15 -3.661 -5.526 -15.062 1.00 44.01 C ATOM 217 C LYS A 15 -4.004 -5.229 -13.606 1.00 30.31 C ATOM 218 O LYS A 15 -4.630 -6.044 -12.927 1.00 54.34 O ATOM 219 CB LYS A 15 -4.943 -5.614 -15.892 1.00 35.11 C ATOM 220 CG LYS A 15 -5.745 -4.324 -15.911 1.00 71.24 C ATOM 221 CD LYS A 15 -6.857 -4.343 -14.876 1.00 51.01 C ATOM 222 CE LYS A 15 -7.999 -5.253 -15.301 1.00 72.14 C ATOM 223 NZ LYS A 15 -9.024 -5.394 -14.230 1.00 72.33 N ATOM 0 H LYS A 15 -3.207 -7.507 -14.547 1.00 75.41 H new ATOM 0 HA LYS A 15 -3.044 -4.713 -15.444 1.00 44.01 H new ATOM 0 HB2 LYS A 15 -4.685 -5.887 -16.915 1.00 35.11 H new ATOM 0 HB3 LYS A 15 -5.568 -6.415 -15.496 1.00 35.11 H new ATOM 0 HG2 LYS A 15 -5.083 -3.480 -15.719 1.00 71.24 H new ATOM 0 HG3 LYS A 15 -6.172 -4.175 -16.903 1.00 71.24 H new ATOM 0 HD2 LYS A 15 -6.459 -4.680 -13.919 1.00 51.01 H new ATOM 0 HD3 LYS A 15 -7.233 -3.331 -14.726 1.00 51.01 H new ATOM 0 HE2 LYS A 15 -8.467 -4.853 -16.201 1.00 72.14 H new ATOM 0 HE3 LYS A 15 -7.604 -6.236 -15.557 1.00 72.14 H new ATOM 0 HZ1 LYS A 15 -9.785 -6.022 -14.559 1.00 72.33 H new ATOM 0 HZ2 LYS A 15 -8.584 -5.799 -13.379 1.00 72.33 H new ATOM 0 HZ3 LYS A 15 -9.420 -4.459 -14.003 1.00 72.33 H new ATOM 237 N TYR A 16 -3.591 -4.059 -13.132 1.00 55.13 N ATOM 238 CA TYR A 16 -3.855 -3.656 -11.756 1.00 42.51 C ATOM 239 C TYR A 16 -4.221 -2.176 -11.683 1.00 33.45 C ATOM 240 O TYR A 16 -3.982 -1.417 -12.622 1.00 24.22 O ATOM 241 CB TYR A 16 -2.634 -3.934 -10.878 1.00 64.02 C ATOM 242 CG TYR A 16 -1.447 -3.052 -11.194 1.00 11.52 C ATOM 243 CD1 TYR A 16 -0.540 -3.402 -12.186 1.00 40.31 C ATOM 244 CD2 TYR A 16 -1.234 -1.867 -10.500 1.00 1.31 C ATOM 245 CE1 TYR A 16 0.546 -2.599 -12.477 1.00 53.31 C ATOM 246 CE2 TYR A 16 -0.152 -1.057 -10.785 1.00 44.31 C ATOM 247 CZ TYR A 16 0.736 -1.427 -11.774 1.00 75.21 C ATOM 248 OH TYR A 16 1.815 -0.624 -12.062 1.00 0.11 O ATOM 0 H TYR A 16 -3.072 -3.373 -13.680 1.00 55.13 H new ATOM 0 HA TYR A 16 -4.699 -4.240 -11.389 1.00 42.51 H new ATOM 0 HB2 TYR A 16 -2.910 -3.796 -9.833 1.00 64.02 H new ATOM 0 HB3 TYR A 16 -2.342 -4.978 -10.996 1.00 64.02 H new ATOM 0 HD1 TYR A 16 -0.686 -4.318 -12.740 1.00 40.31 H new ATOM 0 HD2 TYR A 16 -1.926 -1.574 -9.724 1.00 1.31 H new ATOM 0 HE1 TYR A 16 1.242 -2.887 -13.251 1.00 53.31 H new ATOM 0 HE2 TYR A 16 -0.002 -0.139 -10.237 1.00 44.31 H new ATOM 0 HH TYR A 16 1.802 0.163 -11.478 1.00 0.11 H new ATOM 258 N LYS A 17 -4.804 -1.773 -10.558 1.00 61.25 N ATOM 259 CA LYS A 17 -5.203 -0.385 -10.358 1.00 61.22 C ATOM 260 C LYS A 17 -4.290 0.303 -9.348 1.00 52.02 C ATOM 261 O LYS A 17 -4.086 -0.195 -8.242 1.00 70.11 O ATOM 262 CB LYS A 17 -6.655 -0.314 -9.880 1.00 71.43 C ATOM 263 CG LYS A 17 -7.660 -0.166 -11.009 1.00 53.42 C ATOM 264 CD LYS A 17 -9.087 -0.308 -10.507 1.00 54.14 C ATOM 265 CE LYS A 17 -10.021 -0.786 -11.609 1.00 43.44 C ATOM 266 NZ LYS A 17 -11.341 -1.214 -11.071 1.00 32.32 N ATOM 0 H LYS A 17 -5.010 -2.388 -9.771 1.00 61.25 H new ATOM 0 HA LYS A 17 -5.116 0.133 -11.313 1.00 61.22 H new ATOM 0 HB2 LYS A 17 -6.887 -1.216 -9.314 1.00 71.43 H new ATOM 0 HB3 LYS A 17 -6.763 0.528 -9.196 1.00 71.43 H new ATOM 0 HG2 LYS A 17 -7.535 0.808 -11.483 1.00 53.42 H new ATOM 0 HG3 LYS A 17 -7.465 -0.920 -11.772 1.00 53.42 H new ATOM 0 HD2 LYS A 17 -9.113 -1.013 -9.676 1.00 54.14 H new ATOM 0 HD3 LYS A 17 -9.436 0.651 -10.123 1.00 54.14 H new ATOM 0 HE2 LYS A 17 -10.167 0.015 -12.334 1.00 43.44 H new ATOM 0 HE3 LYS A 17 -9.559 -1.618 -12.141 1.00 43.44 H new ATOM 0 HZ1 LYS A 17 -11.948 -1.532 -11.853 1.00 32.32 H new ATOM 0 HZ2 LYS A 17 -11.205 -1.995 -10.398 1.00 32.32 H new ATOM 0 HZ3 LYS A 17 -11.794 -0.414 -10.585 1.00 32.32 H new ATOM 280 N ASN A 18 -3.745 1.451 -9.736 1.00 51.34 N ATOM 281 CA ASN A 18 -2.855 2.208 -8.864 1.00 2.32 C ATOM 282 C ASN A 18 -3.648 2.969 -7.805 1.00 62.13 C ATOM 283 O ASN A 18 -4.879 2.948 -7.803 1.00 23.43 O ATOM 284 CB ASN A 18 -2.011 3.185 -9.685 1.00 52.41 C ATOM 285 CG ASN A 18 -2.856 4.238 -10.377 1.00 64.13 C ATOM 286 OD1 ASN A 18 -4.083 4.228 -10.279 1.00 3.51 O ATOM 287 ND2 ASN A 18 -2.200 5.152 -11.083 1.00 0.33 N ATOM 0 H ASN A 18 -3.904 1.877 -10.649 1.00 51.34 H new ATOM 0 HA ASN A 18 -2.194 1.502 -8.360 1.00 2.32 H new ATOM 0 HB2 ASN A 18 -1.288 3.674 -9.032 1.00 52.41 H new ATOM 0 HB3 ASN A 18 -1.442 2.631 -10.432 1.00 52.41 H new ATOM 0 HD21 ASN A 18 -2.714 5.885 -11.572 1.00 0.33 H new ATOM 0 HD22 ASN A 18 -1.182 5.121 -11.136 1.00 0.33 H new ATOM 294 N ASP A 19 -2.934 3.640 -6.908 1.00 40.24 N ATOM 295 CA ASP A 19 -3.570 4.409 -5.845 1.00 53.33 C ATOM 296 C ASP A 19 -4.509 5.464 -6.424 1.00 63.43 C ATOM 297 O ASP A 19 -5.446 5.906 -5.761 1.00 1.02 O ATOM 298 CB ASP A 19 -2.512 5.078 -4.967 1.00 1.02 C ATOM 299 CG ASP A 19 -1.541 5.920 -5.770 1.00 45.32 C ATOM 300 OD1 ASP A 19 -0.756 5.340 -6.550 1.00 3.22 O ATOM 301 OD2 ASP A 19 -1.566 7.160 -5.620 1.00 63.42 O ATOM 0 H ASP A 19 -1.914 3.667 -6.896 1.00 40.24 H new ATOM 0 HA ASP A 19 -4.156 3.722 -5.235 1.00 53.33 H new ATOM 0 HB2 ASP A 19 -3.004 5.706 -4.224 1.00 1.02 H new ATOM 0 HB3 ASP A 19 -1.960 4.313 -4.422 1.00 1.02 H new ATOM 306 N ALA A 20 -4.249 5.862 -7.665 1.00 41.12 N ATOM 307 CA ALA A 20 -5.071 6.863 -8.334 1.00 5.53 C ATOM 308 C ALA A 20 -6.419 6.282 -8.744 1.00 52.11 C ATOM 309 O ALA A 20 -7.343 7.016 -9.092 1.00 1.54 O ATOM 310 CB ALA A 20 -4.342 7.419 -9.548 1.00 45.21 C ATOM 0 H ALA A 20 -3.476 5.507 -8.227 1.00 41.12 H new ATOM 0 HA ALA A 20 -5.254 7.675 -7.631 1.00 5.53 H new ATOM 0 HB1 ALA A 20 -4.968 8.165 -10.038 1.00 45.21 H new ATOM 0 HB2 ALA A 20 -3.407 7.881 -9.231 1.00 45.21 H new ATOM 0 HB3 ALA A 20 -4.128 6.610 -10.246 1.00 45.21 H new ATOM 316 N GLY A 21 -6.525 4.957 -8.702 1.00 41.22 N ATOM 317 CA GLY A 21 -7.764 4.300 -9.073 1.00 74.12 C ATOM 318 C GLY A 21 -7.811 3.937 -10.544 1.00 44.43 C ATOM 319 O GLY A 21 -8.626 3.116 -10.964 1.00 54.42 O ATOM 0 H GLY A 21 -5.775 4.327 -8.418 1.00 41.22 H new ATOM 0 HA2 GLY A 21 -7.886 3.397 -8.475 1.00 74.12 H new ATOM 0 HA3 GLY A 21 -8.603 4.954 -8.837 1.00 74.12 H new ATOM 323 N LYS A 22 -6.934 4.552 -11.331 1.00 62.22 N ATOM 324 CA LYS A 22 -6.877 4.290 -12.765 1.00 1.55 C ATOM 325 C LYS A 22 -6.389 2.872 -13.040 1.00 60.20 C ATOM 326 O LYS A 22 -5.677 2.281 -12.228 1.00 1.45 O ATOM 327 CB LYS A 22 -5.955 5.301 -13.452 1.00 33.42 C ATOM 328 CG LYS A 22 -6.674 6.547 -13.938 1.00 52.02 C ATOM 329 CD LYS A 22 -5.755 7.437 -14.757 1.00 43.23 C ATOM 330 CE LYS A 22 -6.033 8.911 -14.502 1.00 63.31 C ATOM 331 NZ LYS A 22 -4.803 9.739 -14.642 1.00 55.55 N ATOM 0 H LYS A 22 -6.253 5.235 -11.000 1.00 62.22 H new ATOM 0 HA LYS A 22 -7.884 4.393 -13.169 1.00 1.55 H new ATOM 0 HB2 LYS A 22 -5.168 5.594 -12.757 1.00 33.42 H new ATOM 0 HB3 LYS A 22 -5.468 4.819 -14.300 1.00 33.42 H new ATOM 0 HG2 LYS A 22 -7.535 6.259 -14.541 1.00 52.02 H new ATOM 0 HG3 LYS A 22 -7.055 7.105 -13.083 1.00 52.02 H new ATOM 0 HD2 LYS A 22 -4.717 7.214 -14.511 1.00 43.23 H new ATOM 0 HD3 LYS A 22 -5.886 7.219 -15.817 1.00 43.23 H new ATOM 0 HE2 LYS A 22 -6.790 9.264 -15.202 1.00 63.31 H new ATOM 0 HE3 LYS A 22 -6.443 9.035 -13.500 1.00 63.31 H new ATOM 0 HZ1 LYS A 22 -5.034 10.737 -14.461 1.00 55.55 H new ATOM 0 HZ2 LYS A 22 -4.089 9.419 -13.957 1.00 55.55 H new ATOM 0 HZ3 LYS A 22 -4.426 9.641 -15.606 1.00 55.55 H new ATOM 345 N ASP A 23 -6.775 2.331 -14.190 1.00 52.34 N ATOM 346 CA ASP A 23 -6.375 0.983 -14.574 1.00 63.50 C ATOM 347 C ASP A 23 -5.042 1.002 -15.317 1.00 33.14 C ATOM 348 O ASP A 23 -4.905 1.655 -16.351 1.00 45.43 O ATOM 349 CB ASP A 23 -7.451 0.337 -15.449 1.00 2.43 C ATOM 350 CG ASP A 23 -8.717 0.027 -14.674 1.00 63.45 C ATOM 351 OD1 ASP A 23 -9.497 0.965 -14.412 1.00 42.52 O ATOM 352 OD2 ASP A 23 -8.927 -1.156 -14.330 1.00 42.50 O ATOM 0 H ASP A 23 -7.365 2.806 -14.873 1.00 52.34 H new ATOM 0 HA ASP A 23 -6.256 0.394 -13.665 1.00 63.50 H new ATOM 0 HB2 ASP A 23 -7.690 1.003 -16.278 1.00 2.43 H new ATOM 0 HB3 ASP A 23 -7.059 -0.583 -15.882 1.00 2.43 H new ATOM 357 N THR A 24 -4.061 0.282 -14.781 1.00 75.50 N ATOM 358 CA THR A 24 -2.739 0.218 -15.391 1.00 34.51 C ATOM 359 C THR A 24 -2.318 -1.226 -15.640 1.00 20.23 C ATOM 360 O THR A 24 -2.070 -1.982 -14.700 1.00 11.11 O ATOM 361 CB THR A 24 -1.680 0.905 -14.509 1.00 20.11 C ATOM 362 OG1 THR A 24 -2.233 2.079 -13.904 1.00 32.12 O ATOM 363 CG2 THR A 24 -0.454 1.280 -15.328 1.00 74.13 C ATOM 0 H THR A 24 -4.158 -0.265 -13.925 1.00 75.50 H new ATOM 0 HA THR A 24 -2.804 0.744 -16.344 1.00 34.51 H new ATOM 0 HB THR A 24 -1.377 0.204 -13.731 1.00 20.11 H new ATOM 0 HG1 THR A 24 -1.554 2.509 -13.343 1.00 32.12 H new ATOM 0 HG21 THR A 24 0.280 1.764 -14.684 1.00 74.13 H new ATOM 0 HG22 THR A 24 -0.018 0.381 -15.763 1.00 74.13 H new ATOM 0 HG23 THR A 24 -0.744 1.965 -16.125 1.00 74.13 H new ATOM 371 N PHE A 25 -2.238 -1.603 -16.911 1.00 61.54 N ATOM 372 CA PHE A 25 -1.846 -2.958 -17.284 1.00 12.12 C ATOM 373 C PHE A 25 -0.484 -2.961 -17.971 1.00 2.41 C ATOM 374 O PHE A 25 -0.165 -2.057 -18.744 1.00 53.04 O ATOM 375 CB PHE A 25 -2.897 -3.580 -18.206 1.00 45.24 C ATOM 376 CG PHE A 25 -3.341 -2.665 -19.311 1.00 53.52 C ATOM 377 CD1 PHE A 25 -2.646 -2.614 -20.509 1.00 13.33 C ATOM 378 CD2 PHE A 25 -4.454 -1.855 -19.152 1.00 11.52 C ATOM 379 CE1 PHE A 25 -3.053 -1.773 -21.528 1.00 11.24 C ATOM 380 CE2 PHE A 25 -4.866 -1.012 -20.167 1.00 62.12 C ATOM 381 CZ PHE A 25 -4.164 -0.970 -21.356 1.00 22.20 C ATOM 0 H PHE A 25 -2.439 -0.990 -17.701 1.00 61.54 H new ATOM 0 HA PHE A 25 -1.774 -3.552 -16.373 1.00 12.12 H new ATOM 0 HB2 PHE A 25 -2.492 -4.493 -18.642 1.00 45.24 H new ATOM 0 HB3 PHE A 25 -3.765 -3.868 -17.613 1.00 45.24 H new ATOM 0 HD1 PHE A 25 -1.776 -3.239 -20.648 1.00 13.33 H new ATOM 0 HD2 PHE A 25 -5.006 -1.883 -18.224 1.00 11.52 H new ATOM 0 HE1 PHE A 25 -2.503 -1.744 -22.457 1.00 11.24 H new ATOM 0 HE2 PHE A 25 -5.736 -0.387 -20.031 1.00 62.12 H new ATOM 0 HZ PHE A 25 -4.483 -0.311 -22.150 1.00 22.20 H new ATOM 391 N ILE A 26 0.316 -3.982 -17.682 1.00 54.11 N ATOM 392 CA ILE A 26 1.643 -4.103 -18.272 1.00 1.30 C ATOM 393 C ILE A 26 1.951 -5.550 -18.641 1.00 11.10 C ATOM 394 O ILE A 26 1.439 -6.483 -18.022 1.00 2.14 O ATOM 395 CB ILE A 26 2.734 -3.586 -17.315 1.00 55.42 C ATOM 396 CG1 ILE A 26 4.082 -3.515 -18.034 1.00 41.25 C ATOM 397 CG2 ILE A 26 2.828 -4.479 -16.088 1.00 21.35 C ATOM 398 CD1 ILE A 26 4.903 -2.300 -17.662 1.00 15.20 C ATOM 0 H ILE A 26 0.068 -4.737 -17.043 1.00 54.11 H new ATOM 0 HA ILE A 26 1.643 -3.492 -19.175 1.00 1.30 H new ATOM 0 HB ILE A 26 2.465 -2.581 -16.989 1.00 55.42 H new ATOM 0 HG12 ILE A 26 4.654 -4.414 -17.805 1.00 41.25 H new ATOM 0 HG13 ILE A 26 3.911 -3.512 -19.110 1.00 41.25 H new ATOM 0 HG21 ILE A 26 3.603 -4.101 -15.421 1.00 21.35 H new ATOM 0 HG22 ILE A 26 1.871 -4.483 -15.566 1.00 21.35 H new ATOM 0 HG23 ILE A 26 3.078 -5.495 -16.395 1.00 21.35 H new ATOM 0 HD11 ILE A 26 5.845 -2.316 -18.210 1.00 15.20 H new ATOM 0 HD12 ILE A 26 4.350 -1.396 -17.917 1.00 15.20 H new ATOM 0 HD13 ILE A 26 5.106 -2.312 -16.591 1.00 15.20 H new ATOM 410 N LYS A 27 2.792 -5.730 -19.653 1.00 62.45 N ATOM 411 CA LYS A 27 3.172 -7.064 -20.105 1.00 4.23 C ATOM 412 C LYS A 27 4.196 -7.686 -19.160 1.00 72.44 C ATOM 413 O LYS A 27 5.016 -6.985 -18.568 1.00 22.03 O ATOM 414 CB LYS A 27 3.743 -7.001 -21.523 1.00 64.11 C ATOM 415 CG LYS A 27 2.745 -6.516 -22.560 1.00 0.22 C ATOM 416 CD LYS A 27 2.751 -5.001 -22.673 1.00 53.40 C ATOM 417 CE LYS A 27 4.122 -4.477 -23.071 1.00 1.40 C ATOM 418 NZ LYS A 27 4.729 -5.286 -24.164 1.00 4.33 N ATOM 0 H LYS A 27 3.224 -4.969 -20.177 1.00 62.45 H new ATOM 0 HA LYS A 27 2.279 -7.689 -20.108 1.00 4.23 H new ATOM 0 HB2 LYS A 27 4.609 -6.340 -21.528 1.00 64.11 H new ATOM 0 HB3 LYS A 27 4.097 -7.992 -21.807 1.00 64.11 H new ATOM 0 HG2 LYS A 27 2.983 -6.955 -23.529 1.00 0.22 H new ATOM 0 HG3 LYS A 27 1.745 -6.858 -22.292 1.00 0.22 H new ATOM 0 HD2 LYS A 27 2.012 -4.687 -23.411 1.00 53.40 H new ATOM 0 HD3 LYS A 27 2.456 -4.563 -21.720 1.00 53.40 H new ATOM 0 HE2 LYS A 27 4.035 -3.439 -23.393 1.00 1.40 H new ATOM 0 HE3 LYS A 27 4.781 -4.487 -22.203 1.00 1.40 H new ATOM 0 HZ1 LYS A 27 5.538 -4.772 -24.568 1.00 4.33 H new ATOM 0 HZ2 LYS A 27 5.053 -6.197 -23.782 1.00 4.33 H new ATOM 0 HZ3 LYS A 27 4.020 -5.454 -24.906 1.00 4.33 H new ATOM 432 N CYS A 28 4.143 -9.007 -19.026 1.00 20.32 N ATOM 433 CA CYS A 28 5.066 -9.725 -18.155 1.00 34.23 C ATOM 434 C CYS A 28 6.179 -10.383 -18.965 1.00 53.04 C ATOM 435 O CYS A 28 6.032 -10.663 -20.155 1.00 73.12 O ATOM 436 CB CYS A 28 4.315 -10.784 -17.345 1.00 25.43 C ATOM 437 SG CYS A 28 3.722 -10.199 -15.725 1.00 24.34 S ATOM 0 H CYS A 28 3.470 -9.602 -19.510 1.00 20.32 H new ATOM 0 HA CYS A 28 5.516 -9.005 -17.471 1.00 34.23 H new ATOM 0 HB2 CYS A 28 3.463 -11.134 -17.927 1.00 25.43 H new ATOM 0 HB3 CYS A 28 4.970 -11.641 -17.192 1.00 25.43 H new ATOM 442 N PRO A 29 7.320 -10.636 -18.307 1.00 74.11 N ATOM 443 CA PRO A 29 8.480 -11.264 -18.946 1.00 74.42 C ATOM 444 C PRO A 29 8.233 -12.731 -19.281 1.00 71.35 C ATOM 445 O PRO A 29 7.471 -13.416 -18.598 1.00 55.45 O ATOM 446 CB PRO A 29 9.580 -11.135 -17.890 1.00 31.11 C ATOM 447 CG PRO A 29 8.852 -11.049 -16.593 1.00 53.41 C ATOM 448 CD PRO A 29 7.565 -10.329 -16.888 1.00 12.11 C ATOM 0 HA PRO A 29 8.726 -10.792 -19.897 1.00 74.42 H new ATOM 0 HB2 PRO A 29 10.251 -11.993 -17.911 1.00 31.11 H new ATOM 0 HB3 PRO A 29 10.191 -10.248 -18.061 1.00 31.11 H new ATOM 0 HG2 PRO A 29 8.659 -12.042 -16.187 1.00 53.41 H new ATOM 0 HG3 PRO A 29 9.440 -10.509 -15.850 1.00 53.41 H new ATOM 0 HD2 PRO A 29 6.752 -10.683 -16.254 1.00 12.11 H new ATOM 0 HD3 PRO A 29 7.657 -9.256 -16.719 1.00 12.11 H new ATOM 456 N LYS A 30 8.883 -13.210 -20.337 1.00 52.51 N ATOM 457 CA LYS A 30 8.736 -14.596 -20.763 1.00 30.30 C ATOM 458 C LYS A 30 9.755 -15.491 -20.064 1.00 52.11 C ATOM 459 O LYS A 30 9.914 -16.660 -20.416 1.00 12.02 O ATOM 460 CB LYS A 30 8.902 -14.706 -22.280 1.00 54.44 C ATOM 461 CG LYS A 30 7.599 -14.556 -23.047 1.00 33.22 C ATOM 462 CD LYS A 30 7.824 -14.620 -24.548 1.00 64.20 C ATOM 463 CE LYS A 30 6.518 -14.480 -25.314 1.00 41.45 C ATOM 464 NZ LYS A 30 6.748 -14.315 -26.777 1.00 11.55 N ATOM 0 H LYS A 30 9.517 -12.657 -20.914 1.00 52.51 H new ATOM 0 HA LYS A 30 7.735 -14.930 -20.488 1.00 30.30 H new ATOM 0 HB2 LYS A 30 9.602 -13.942 -22.617 1.00 54.44 H new ATOM 0 HB3 LYS A 30 9.346 -15.672 -22.519 1.00 54.44 H new ATOM 0 HG2 LYS A 30 6.907 -15.344 -22.748 1.00 33.22 H new ATOM 0 HG3 LYS A 30 7.131 -13.606 -22.789 1.00 33.22 H new ATOM 0 HD2 LYS A 30 8.510 -13.828 -24.848 1.00 64.20 H new ATOM 0 HD3 LYS A 30 8.298 -15.567 -24.806 1.00 64.20 H new ATOM 0 HE2 LYS A 30 5.899 -15.360 -25.141 1.00 41.45 H new ATOM 0 HE3 LYS A 30 5.964 -13.621 -24.934 1.00 41.45 H new ATOM 0 HZ1 LYS A 30 5.834 -14.223 -27.264 1.00 11.55 H new ATOM 0 HZ2 LYS A 30 7.317 -13.461 -26.945 1.00 11.55 H new ATOM 0 HZ3 LYS A 30 7.254 -15.146 -27.145 1.00 11.55 H new ATOM 478 N PHE A 31 10.442 -14.935 -19.072 1.00 14.53 N ATOM 479 CA PHE A 31 11.445 -15.683 -18.323 1.00 12.51 C ATOM 480 C PHE A 31 10.785 -16.617 -17.313 1.00 51.10 C ATOM 481 O PHE A 31 9.618 -16.444 -16.962 1.00 34.30 O ATOM 482 CB PHE A 31 12.394 -14.723 -17.602 1.00 64.25 C ATOM 483 CG PHE A 31 13.674 -14.473 -18.349 1.00 14.32 C ATOM 484 CD1 PHE A 31 13.652 -13.947 -19.630 1.00 52.43 C ATOM 485 CD2 PHE A 31 14.898 -14.764 -17.769 1.00 32.11 C ATOM 486 CE1 PHE A 31 14.827 -13.715 -20.320 1.00 1.52 C ATOM 487 CE2 PHE A 31 16.076 -14.534 -18.453 1.00 42.23 C ATOM 488 CZ PHE A 31 16.041 -14.010 -19.731 1.00 11.43 C ATOM 0 H PHE A 31 10.323 -13.969 -18.768 1.00 14.53 H new ATOM 0 HA PHE A 31 12.016 -16.285 -19.030 1.00 12.51 H new ATOM 0 HB2 PHE A 31 11.884 -13.773 -17.442 1.00 64.25 H new ATOM 0 HB3 PHE A 31 12.630 -15.128 -16.618 1.00 64.25 H new ATOM 0 HD1 PHE A 31 12.705 -13.715 -20.095 1.00 52.43 H new ATOM 0 HD2 PHE A 31 14.932 -15.175 -16.771 1.00 32.11 H new ATOM 0 HE1 PHE A 31 14.796 -13.304 -21.318 1.00 1.52 H new ATOM 0 HE2 PHE A 31 17.024 -14.764 -17.989 1.00 42.23 H new ATOM 0 HZ PHE A 31 16.961 -13.831 -20.268 1.00 11.43 H new ATOM 498 N ASP A 32 11.541 -17.607 -16.851 1.00 14.34 N ATOM 499 CA ASP A 32 11.031 -18.569 -15.881 1.00 14.03 C ATOM 500 C ASP A 32 10.879 -17.926 -14.505 1.00 63.25 C ATOM 501 O ASP A 32 10.182 -18.450 -13.638 1.00 70.31 O ATOM 502 CB ASP A 32 11.962 -19.779 -15.792 1.00 42.33 C ATOM 503 CG ASP A 32 11.568 -20.884 -16.752 1.00 21.32 C ATOM 504 OD1 ASP A 32 11.394 -20.593 -17.954 1.00 32.12 O ATOM 505 OD2 ASP A 32 11.435 -22.041 -16.301 1.00 31.01 O ATOM 0 H ASP A 32 12.509 -17.764 -17.132 1.00 14.34 H new ATOM 0 HA ASP A 32 10.049 -18.900 -16.218 1.00 14.03 H new ATOM 0 HB2 ASP A 32 12.984 -19.464 -16.005 1.00 42.33 H new ATOM 0 HB3 ASP A 32 11.953 -20.166 -14.773 1.00 42.33 H new ATOM 510 N ASN A 33 11.539 -16.788 -14.314 1.00 74.21 N ATOM 511 CA ASN A 33 11.479 -16.075 -13.044 1.00 13.45 C ATOM 512 C ASN A 33 10.086 -15.497 -12.809 1.00 61.11 C ATOM 513 O ASN A 33 9.619 -15.414 -11.673 1.00 21.41 O ATOM 514 CB ASN A 33 12.519 -14.953 -13.015 1.00 24.40 C ATOM 515 CG ASN A 33 12.072 -13.729 -13.789 1.00 55.14 C ATOM 516 OD1 ASN A 33 11.651 -13.829 -14.942 1.00 64.22 O ATOM 517 ND2 ASN A 33 12.160 -12.564 -13.157 1.00 71.43 N ATOM 0 H ASN A 33 12.121 -16.341 -15.022 1.00 74.21 H new ATOM 0 HA ASN A 33 11.698 -16.786 -12.247 1.00 13.45 H new ATOM 0 HB2 ASN A 33 12.718 -14.673 -11.981 1.00 24.40 H new ATOM 0 HB3 ASN A 33 13.457 -15.320 -13.432 1.00 24.40 H new ATOM 0 HD21 ASN A 33 11.873 -11.706 -13.627 1.00 71.43 H new ATOM 0 HD22 ASN A 33 12.515 -12.528 -12.201 1.00 71.43 H new ATOM 524 N LYS A 34 9.427 -15.099 -13.892 1.00 32.12 N ATOM 525 CA LYS A 34 8.087 -14.531 -13.806 1.00 53.14 C ATOM 526 C LYS A 34 7.352 -14.668 -15.136 1.00 51.11 C ATOM 527 O LYS A 34 7.830 -14.206 -16.172 1.00 65.53 O ATOM 528 CB LYS A 34 8.160 -13.057 -13.402 1.00 3.13 C ATOM 529 CG LYS A 34 8.012 -12.828 -11.907 1.00 61.35 C ATOM 530 CD LYS A 34 9.134 -11.960 -11.362 1.00 73.23 C ATOM 531 CE LYS A 34 10.146 -12.784 -10.581 1.00 43.50 C ATOM 532 NZ LYS A 34 11.090 -11.922 -9.816 1.00 34.01 N ATOM 0 H LYS A 34 9.799 -15.159 -14.840 1.00 32.12 H new ATOM 0 HA LYS A 34 7.534 -15.083 -13.046 1.00 53.14 H new ATOM 0 HB2 LYS A 34 9.114 -12.645 -13.731 1.00 3.13 H new ATOM 0 HB3 LYS A 34 7.378 -12.506 -13.925 1.00 3.13 H new ATOM 0 HG2 LYS A 34 7.052 -12.353 -11.704 1.00 61.35 H new ATOM 0 HG3 LYS A 34 8.009 -13.787 -11.390 1.00 61.35 H new ATOM 0 HD2 LYS A 34 9.635 -11.452 -12.186 1.00 73.23 H new ATOM 0 HD3 LYS A 34 8.717 -11.187 -10.717 1.00 73.23 H new ATOM 0 HE2 LYS A 34 9.621 -13.447 -9.894 1.00 43.50 H new ATOM 0 HE3 LYS A 34 10.707 -13.417 -11.268 1.00 43.50 H new ATOM 0 HZ1 LYS A 34 11.764 -12.521 -9.297 1.00 34.01 H new ATOM 0 HZ2 LYS A 34 11.609 -11.306 -10.474 1.00 34.01 H new ATOM 0 HZ3 LYS A 34 10.557 -11.336 -9.142 1.00 34.01 H new ATOM 546 N LYS A 35 6.186 -15.304 -15.100 1.00 13.34 N ATOM 547 CA LYS A 35 5.382 -15.499 -16.301 1.00 25.34 C ATOM 548 C LYS A 35 3.974 -15.963 -15.944 1.00 12.44 C ATOM 549 O LYS A 35 3.695 -16.308 -14.795 1.00 23.11 O ATOM 550 CB LYS A 35 6.049 -16.522 -17.224 1.00 33.34 C ATOM 551 CG LYS A 35 6.074 -17.930 -16.654 1.00 1.14 C ATOM 552 CD LYS A 35 6.360 -18.963 -17.731 1.00 4.42 C ATOM 553 CE LYS A 35 7.656 -19.710 -17.456 1.00 62.20 C ATOM 554 NZ LYS A 35 7.656 -20.344 -16.108 1.00 51.24 N ATOM 0 H LYS A 35 5.776 -15.694 -14.251 1.00 13.34 H new ATOM 0 HA LYS A 35 5.309 -14.543 -16.819 1.00 25.34 H new ATOM 0 HB2 LYS A 35 5.523 -16.535 -18.179 1.00 33.34 H new ATOM 0 HB3 LYS A 35 7.071 -16.203 -17.427 1.00 33.34 H new ATOM 0 HG2 LYS A 35 6.834 -17.995 -15.876 1.00 1.14 H new ATOM 0 HG3 LYS A 35 5.116 -18.150 -16.183 1.00 1.14 H new ATOM 0 HD2 LYS A 35 5.534 -19.672 -17.785 1.00 4.42 H new ATOM 0 HD3 LYS A 35 6.421 -18.471 -18.702 1.00 4.42 H new ATOM 0 HE2 LYS A 35 7.802 -20.476 -18.218 1.00 62.20 H new ATOM 0 HE3 LYS A 35 8.496 -19.020 -17.533 1.00 62.20 H new ATOM 0 HZ1 LYS A 35 8.200 -21.230 -16.141 1.00 51.24 H new ATOM 0 HZ2 LYS A 35 8.091 -19.697 -15.420 1.00 51.24 H new ATOM 0 HZ3 LYS A 35 6.678 -20.549 -15.821 1.00 51.24 H new ATOM 568 N CYS A 36 3.089 -15.969 -16.935 1.00 12.12 N ATOM 569 CA CYS A 36 1.709 -16.391 -16.726 1.00 40.22 C ATOM 570 C CYS A 36 1.511 -17.840 -17.162 1.00 45.20 C ATOM 571 O CYS A 36 1.702 -18.181 -18.330 1.00 50.30 O ATOM 572 CB CYS A 36 0.753 -15.480 -17.498 1.00 52.42 C ATOM 573 SG CYS A 36 0.694 -13.767 -16.879 1.00 24.54 S ATOM 0 H CYS A 36 3.303 -15.686 -17.891 1.00 12.12 H new ATOM 0 HA CYS A 36 1.490 -16.317 -15.661 1.00 40.22 H new ATOM 0 HB2 CYS A 36 1.049 -15.466 -18.547 1.00 52.42 H new ATOM 0 HB3 CYS A 36 -0.250 -15.905 -17.456 1.00 52.42 H new ATOM 578 N THR A 37 1.128 -18.690 -16.215 1.00 13.04 N ATOM 579 CA THR A 37 0.905 -20.102 -16.499 1.00 51.22 C ATOM 580 C THR A 37 -0.573 -20.388 -16.736 1.00 74.34 C ATOM 581 O THR A 37 -0.933 -21.416 -17.311 1.00 51.13 O ATOM 582 CB THR A 37 1.411 -20.993 -15.350 1.00 30.35 C ATOM 583 OG1 THR A 37 0.965 -22.340 -15.541 1.00 74.32 O ATOM 584 CG2 THR A 37 0.918 -20.476 -14.007 1.00 34.44 C ATOM 0 H THR A 37 0.966 -18.425 -15.244 1.00 13.04 H new ATOM 0 HA THR A 37 1.467 -20.335 -17.403 1.00 51.22 H new ATOM 0 HB THR A 37 2.501 -20.968 -15.354 1.00 30.35 H new ATOM 0 HG1 THR A 37 1.292 -22.900 -14.807 1.00 74.32 H new ATOM 0 HG21 THR A 37 1.288 -21.122 -13.211 1.00 34.44 H new ATOM 0 HG22 THR A 37 1.284 -19.461 -13.851 1.00 34.44 H new ATOM 0 HG23 THR A 37 -0.172 -20.474 -13.996 1.00 34.44 H new ATOM 592 N LYS A 38 -1.427 -19.473 -16.291 1.00 35.34 N ATOM 593 CA LYS A 38 -2.868 -19.626 -16.456 1.00 11.13 C ATOM 594 C LYS A 38 -3.549 -18.266 -16.580 1.00 25.33 C ATOM 595 O LYS A 38 -3.076 -17.272 -16.028 1.00 22.51 O ATOM 596 CB LYS A 38 -3.459 -20.398 -15.274 1.00 2.23 C ATOM 597 CG LYS A 38 -4.547 -21.380 -15.671 1.00 52.34 C ATOM 598 CD LYS A 38 -4.065 -22.817 -15.573 1.00 23.12 C ATOM 599 CE LYS A 38 -4.686 -23.533 -14.384 1.00 34.52 C ATOM 600 NZ LYS A 38 -4.410 -24.997 -14.411 1.00 52.53 N ATOM 0 H LYS A 38 -1.146 -18.617 -15.813 1.00 35.34 H new ATOM 0 HA LYS A 38 -3.046 -20.187 -17.374 1.00 11.13 H new ATOM 0 HB2 LYS A 38 -2.659 -20.940 -14.769 1.00 2.23 H new ATOM 0 HB3 LYS A 38 -3.867 -19.688 -14.555 1.00 2.23 H new ATOM 0 HG2 LYS A 38 -5.415 -21.242 -15.027 1.00 52.34 H new ATOM 0 HG3 LYS A 38 -4.871 -21.173 -16.691 1.00 52.34 H new ATOM 0 HD2 LYS A 38 -4.315 -23.349 -16.491 1.00 23.12 H new ATOM 0 HD3 LYS A 38 -2.979 -22.832 -15.482 1.00 23.12 H new ATOM 0 HE2 LYS A 38 -4.296 -23.107 -13.460 1.00 34.52 H new ATOM 0 HE3 LYS A 38 -5.763 -23.367 -14.382 1.00 34.52 H new ATOM 0 HZ1 LYS A 38 -4.850 -25.449 -13.584 1.00 52.53 H new ATOM 0 HZ2 LYS A 38 -4.804 -25.409 -15.281 1.00 52.53 H new ATOM 0 HZ3 LYS A 38 -3.383 -25.157 -14.387 1.00 52.53 H new ATOM 614 N ASP A 39 -4.660 -18.230 -17.306 1.00 35.54 N ATOM 615 CA ASP A 39 -5.407 -16.993 -17.499 1.00 75.14 C ATOM 616 C ASP A 39 -5.984 -16.494 -16.178 1.00 42.43 C ATOM 617 O ASP A 39 -5.992 -17.215 -15.182 1.00 14.44 O ATOM 618 CB ASP A 39 -6.533 -17.205 -18.513 1.00 63.14 C ATOM 619 CG ASP A 39 -7.302 -18.488 -18.265 1.00 1.31 C ATOM 620 OD1 ASP A 39 -7.308 -18.962 -17.109 1.00 41.04 O ATOM 621 OD2 ASP A 39 -7.899 -19.017 -19.226 1.00 5.24 O ATOM 0 H ASP A 39 -5.064 -19.043 -17.771 1.00 35.54 H new ATOM 0 HA ASP A 39 -4.719 -16.239 -17.882 1.00 75.14 H new ATOM 0 HB2 ASP A 39 -7.220 -16.359 -18.471 1.00 63.14 H new ATOM 0 HB3 ASP A 39 -6.113 -17.225 -19.519 1.00 63.14 H new ATOM 626 N ASN A 40 -6.464 -15.254 -16.179 1.00 23.12 N ATOM 627 CA ASN A 40 -7.041 -14.657 -14.980 1.00 25.44 C ATOM 628 C ASN A 40 -6.132 -14.875 -13.773 1.00 53.41 C ATOM 629 O ASN A 40 -6.594 -14.907 -12.633 1.00 55.25 O ATOM 630 CB ASN A 40 -8.424 -15.251 -14.704 1.00 43.42 C ATOM 631 CG ASN A 40 -8.365 -16.734 -14.394 1.00 73.03 C ATOM 632 OD1 ASN A 40 -8.531 -17.572 -15.281 1.00 44.32 O ATOM 633 ND2 ASN A 40 -8.129 -17.065 -13.130 1.00 74.32 N ATOM 0 H ASN A 40 -6.465 -14.644 -16.996 1.00 23.12 H new ATOM 0 HA ASN A 40 -7.141 -13.585 -15.150 1.00 25.44 H new ATOM 0 HB2 ASN A 40 -8.881 -14.725 -13.866 1.00 43.42 H new ATOM 0 HB3 ASN A 40 -9.065 -15.089 -15.570 1.00 43.42 H new ATOM 0 HD21 ASN A 40 -8.079 -18.048 -12.861 1.00 74.32 H new ATOM 0 HD22 ASN A 40 -7.998 -16.337 -12.428 1.00 74.32 H new ATOM 640 N ASN A 41 -4.837 -15.023 -14.033 1.00 53.42 N ATOM 641 CA ASN A 41 -3.864 -15.237 -12.969 1.00 4.32 C ATOM 642 C ASN A 41 -3.821 -14.041 -12.022 1.00 44.12 C ATOM 643 O ASN A 41 -4.670 -13.152 -12.087 1.00 72.24 O ATOM 644 CB ASN A 41 -2.475 -15.482 -13.562 1.00 23.34 C ATOM 645 CG ASN A 41 -1.862 -16.783 -13.079 1.00 42.12 C ATOM 646 OD1 ASN A 41 -1.115 -17.446 -13.955 1.00 34.43 O flip ATOM 647 ND2 ASN A 41 -2.057 -17.186 -11.933 1.00 12.51 N flip ATOM 0 H ASN A 41 -4.438 -14.999 -14.971 1.00 53.42 H new ATOM 0 HA ASN A 41 -4.170 -16.116 -12.402 1.00 4.32 H new ATOM 0 HB2 ASN A 41 -2.545 -15.498 -14.650 1.00 23.34 H new ATOM 0 HB3 ASN A 41 -1.818 -14.653 -13.297 1.00 23.34 H new ATOM 0 HD21 ASN A 41 -2.638 -16.644 -11.294 1.00 12.51 H new ATOM 0 HD22 ASN A 41 -1.638 -18.062 -11.622 1.00 12.51 H new ATOM 654 N LYS A 42 -2.825 -14.025 -11.143 1.00 22.13 N ATOM 655 CA LYS A 42 -2.668 -12.939 -10.183 1.00 51.51 C ATOM 656 C LYS A 42 -1.218 -12.470 -10.123 1.00 64.44 C ATOM 657 O LYS A 42 -0.293 -13.247 -10.367 1.00 14.04 O ATOM 658 CB LYS A 42 -3.128 -13.387 -8.794 1.00 60.01 C ATOM 659 CG LYS A 42 -4.251 -12.539 -8.222 1.00 22.10 C ATOM 660 CD LYS A 42 -5.576 -12.834 -8.905 1.00 43.42 C ATOM 661 CE LYS A 42 -6.057 -14.244 -8.603 1.00 71.40 C ATOM 662 NZ LYS A 42 -6.419 -14.984 -9.843 1.00 74.45 N ATOM 0 H LYS A 42 -2.114 -14.753 -11.076 1.00 22.13 H new ATOM 0 HA LYS A 42 -3.288 -12.105 -10.513 1.00 51.51 H new ATOM 0 HB2 LYS A 42 -3.458 -14.424 -8.847 1.00 60.01 H new ATOM 0 HB3 LYS A 42 -2.278 -13.357 -8.112 1.00 60.01 H new ATOM 0 HG2 LYS A 42 -4.342 -12.728 -7.152 1.00 22.10 H new ATOM 0 HG3 LYS A 42 -4.007 -11.483 -8.340 1.00 22.10 H new ATOM 0 HD2 LYS A 42 -6.325 -12.114 -8.574 1.00 43.42 H new ATOM 0 HD3 LYS A 42 -5.467 -12.709 -9.982 1.00 43.42 H new ATOM 0 HE2 LYS A 42 -5.277 -14.788 -8.070 1.00 71.40 H new ATOM 0 HE3 LYS A 42 -6.922 -14.199 -7.941 1.00 71.40 H new ATOM 0 HZ1 LYS A 42 -7.400 -15.322 -9.772 1.00 74.45 H new ATOM 0 HZ2 LYS A 42 -6.329 -14.351 -10.664 1.00 74.45 H new ATOM 0 HZ3 LYS A 42 -5.781 -15.797 -9.961 1.00 74.45 H new ATOM 676 N CYS A 43 -1.025 -11.197 -9.797 1.00 4.10 N ATOM 677 CA CYS A 43 0.313 -10.625 -9.704 1.00 22.01 C ATOM 678 C CYS A 43 0.447 -9.754 -8.458 1.00 51.23 C ATOM 679 O CYS A 43 -0.510 -9.578 -7.704 1.00 13.33 O ATOM 680 CB CYS A 43 0.626 -9.799 -10.953 1.00 75.13 C ATOM 681 SG CYS A 43 -0.080 -10.479 -12.489 1.00 42.54 S ATOM 0 H CYS A 43 -1.779 -10.541 -9.593 1.00 4.10 H new ATOM 0 HA CYS A 43 1.027 -11.445 -9.631 1.00 22.01 H new ATOM 0 HB2 CYS A 43 0.250 -8.786 -10.810 1.00 75.13 H new ATOM 0 HB3 CYS A 43 1.708 -9.724 -11.065 1.00 75.13 H new ATOM 686 N THR A 44 1.642 -9.210 -8.249 1.00 12.23 N ATOM 687 CA THR A 44 1.902 -8.358 -7.095 1.00 40.23 C ATOM 688 C THR A 44 2.804 -7.187 -7.469 1.00 24.33 C ATOM 689 O THR A 44 3.752 -7.342 -8.240 1.00 13.15 O ATOM 690 CB THR A 44 2.557 -9.150 -5.948 1.00 34.21 C ATOM 691 OG1 THR A 44 2.818 -10.494 -6.368 1.00 23.05 O ATOM 692 CG2 THR A 44 1.660 -9.163 -4.719 1.00 3.22 C ATOM 0 H THR A 44 2.445 -9.344 -8.864 1.00 12.23 H new ATOM 0 HA THR A 44 0.937 -7.978 -6.759 1.00 40.23 H new ATOM 0 HB THR A 44 3.496 -8.662 -5.688 1.00 34.21 H new ATOM 0 HG1 THR A 44 3.236 -10.991 -5.634 1.00 23.05 H new ATOM 0 HG21 THR A 44 2.143 -9.728 -3.922 1.00 3.22 H new ATOM 0 HG22 THR A 44 1.486 -8.140 -4.385 1.00 3.22 H new ATOM 0 HG23 THR A 44 0.707 -9.630 -4.969 1.00 3.22 H new ATOM 700 N VAL A 45 2.505 -6.016 -6.917 1.00 10.33 N ATOM 701 CA VAL A 45 3.291 -4.818 -7.191 1.00 32.54 C ATOM 702 C VAL A 45 3.460 -3.972 -5.934 1.00 34.53 C ATOM 703 O VAL A 45 2.480 -3.597 -5.289 1.00 70.23 O ATOM 704 CB VAL A 45 2.640 -3.959 -8.291 1.00 33.42 C ATOM 705 CG1 VAL A 45 3.551 -2.804 -8.676 1.00 64.43 C ATOM 706 CG2 VAL A 45 2.305 -4.813 -9.505 1.00 32.04 C ATOM 0 H VAL A 45 1.724 -5.871 -6.277 1.00 10.33 H new ATOM 0 HA VAL A 45 4.270 -5.153 -7.534 1.00 32.54 H new ATOM 0 HB VAL A 45 1.711 -3.543 -7.901 1.00 33.42 H new ATOM 0 HG11 VAL A 45 3.074 -2.208 -9.454 1.00 64.43 H new ATOM 0 HG12 VAL A 45 3.735 -2.179 -7.802 1.00 64.43 H new ATOM 0 HG13 VAL A 45 4.498 -3.196 -9.048 1.00 64.43 H new ATOM 0 HG21 VAL A 45 1.846 -4.190 -10.273 1.00 32.04 H new ATOM 0 HG22 VAL A 45 3.218 -5.260 -9.899 1.00 32.04 H new ATOM 0 HG23 VAL A 45 1.611 -5.602 -9.215 1.00 32.04 H new ATOM 716 N ASP A 46 4.708 -3.675 -5.591 1.00 21.22 N ATOM 717 CA ASP A 46 5.006 -2.871 -4.411 1.00 63.41 C ATOM 718 C ASP A 46 5.657 -1.549 -4.805 1.00 13.12 C ATOM 719 O ASP A 46 6.588 -1.518 -5.610 1.00 4.53 O ATOM 720 CB ASP A 46 5.924 -3.642 -3.461 1.00 31.50 C ATOM 721 CG ASP A 46 5.267 -3.927 -2.125 1.00 15.32 C ATOM 722 OD1 ASP A 46 4.574 -3.029 -1.601 1.00 2.22 O ATOM 723 OD2 ASP A 46 5.444 -5.047 -1.603 1.00 73.33 O ATOM 0 H ASP A 46 5.530 -3.979 -6.113 1.00 21.22 H new ATOM 0 HA ASP A 46 4.067 -2.656 -3.902 1.00 63.41 H new ATOM 0 HB2 ASP A 46 6.216 -4.583 -3.927 1.00 31.50 H new ATOM 0 HB3 ASP A 46 6.837 -3.070 -3.299 1.00 31.50 H new ATOM 728 N THR A 47 5.159 -0.457 -4.233 1.00 10.22 N ATOM 729 CA THR A 47 5.690 0.869 -4.525 1.00 75.33 C ATOM 730 C THR A 47 6.905 1.178 -3.659 1.00 64.43 C ATOM 731 O THR A 47 7.684 2.081 -3.965 1.00 64.44 O ATOM 732 CB THR A 47 4.626 1.961 -4.305 1.00 72.31 C ATOM 733 OG1 THR A 47 3.410 1.372 -3.831 1.00 31.34 O ATOM 734 CG2 THR A 47 4.357 2.722 -5.594 1.00 40.23 C ATOM 0 H THR A 47 4.388 -0.465 -3.565 1.00 10.22 H new ATOM 0 HA THR A 47 5.986 0.867 -5.574 1.00 75.33 H new ATOM 0 HB THR A 47 5.005 2.661 -3.560 1.00 72.31 H new ATOM 0 HG1 THR A 47 2.695 1.529 -4.482 1.00 31.34 H new ATOM 0 HG21 THR A 47 3.602 3.488 -5.414 1.00 40.23 H new ATOM 0 HG22 THR A 47 5.278 3.194 -5.937 1.00 40.23 H new ATOM 0 HG23 THR A 47 3.998 2.031 -6.356 1.00 40.23 H new ATOM 742 N TYR A 48 7.063 0.423 -2.578 1.00 34.42 N ATOM 743 CA TYR A 48 8.184 0.617 -1.666 1.00 53.31 C ATOM 744 C TYR A 48 9.437 -0.080 -2.187 1.00 32.02 C ATOM 745 O TYR A 48 10.539 0.461 -2.111 1.00 12.42 O ATOM 746 CB TYR A 48 7.834 0.089 -0.274 1.00 12.11 C ATOM 747 CG TYR A 48 8.496 0.856 0.849 1.00 75.03 C ATOM 748 CD1 TYR A 48 8.181 2.189 1.085 1.00 24.21 C ATOM 749 CD2 TYR A 48 9.435 0.249 1.672 1.00 23.41 C ATOM 750 CE1 TYR A 48 8.784 2.894 2.109 1.00 32.21 C ATOM 751 CE2 TYR A 48 10.042 0.945 2.699 1.00 13.33 C ATOM 752 CZ TYR A 48 9.713 2.268 2.914 1.00 72.43 C ATOM 753 OH TYR A 48 10.316 2.966 3.935 1.00 73.40 O ATOM 0 H TYR A 48 6.428 -0.330 -2.311 1.00 34.42 H new ATOM 0 HA TYR A 48 8.386 1.686 -1.601 1.00 53.31 H new ATOM 0 HB2 TYR A 48 6.753 0.128 -0.141 1.00 12.11 H new ATOM 0 HB3 TYR A 48 8.126 -0.959 -0.208 1.00 12.11 H new ATOM 0 HD1 TYR A 48 7.453 2.682 0.458 1.00 24.21 H new ATOM 0 HD2 TYR A 48 9.695 -0.786 1.506 1.00 23.41 H new ATOM 0 HE1 TYR A 48 8.529 3.930 2.278 1.00 32.21 H new ATOM 0 HE2 TYR A 48 10.770 0.457 3.330 1.00 13.33 H new ATOM 0 HH TYR A 48 10.943 2.379 4.406 1.00 73.40 H new ATOM 763 N ASN A 49 9.258 -1.286 -2.717 1.00 1.33 N ATOM 764 CA ASN A 49 10.373 -2.059 -3.251 1.00 4.22 C ATOM 765 C ASN A 49 10.388 -2.010 -4.776 1.00 21.43 C ATOM 766 O ASN A 49 11.315 -2.508 -5.414 1.00 35.44 O ATOM 767 CB ASN A 49 10.288 -3.511 -2.776 1.00 41.14 C ATOM 768 CG ASN A 49 10.159 -3.620 -1.269 1.00 64.13 C ATOM 769 OD1 ASN A 49 10.814 -2.890 -0.525 1.00 21.32 O ATOM 770 ND2 ASN A 49 9.312 -4.535 -0.813 1.00 25.33 N ATOM 0 H ASN A 49 8.352 -1.749 -2.788 1.00 1.33 H new ATOM 0 HA ASN A 49 11.299 -1.617 -2.882 1.00 4.22 H new ATOM 0 HB2 ASN A 49 9.432 -3.995 -3.247 1.00 41.14 H new ATOM 0 HB3 ASN A 49 11.178 -4.050 -3.102 1.00 41.14 H new ATOM 0 HD21 ASN A 49 9.183 -4.655 0.192 1.00 25.33 H new ATOM 0 HD22 ASN A 49 8.790 -5.118 -1.467 1.00 25.33 H new ATOM 777 N ASN A 50 9.355 -1.406 -5.353 1.00 75.20 N ATOM 778 CA ASN A 50 9.248 -1.292 -6.803 1.00 63.31 C ATOM 779 C ASN A 50 9.428 -2.653 -7.470 1.00 41.52 C ATOM 780 O ASN A 50 9.915 -2.743 -8.597 1.00 24.24 O ATOM 781 CB ASN A 50 10.292 -0.308 -7.336 1.00 72.40 C ATOM 782 CG ASN A 50 9.834 0.391 -8.601 1.00 14.51 C ATOM 783 OD1 ASN A 50 10.207 0.004 -9.708 1.00 72.32 O ATOM 784 ND2 ASN A 50 9.020 1.429 -8.441 1.00 45.14 N ATOM 0 H ASN A 50 8.580 -0.988 -4.839 1.00 75.20 H new ATOM 0 HA ASN A 50 8.252 -0.919 -7.041 1.00 63.31 H new ATOM 0 HB2 ASN A 50 10.509 0.437 -6.571 1.00 72.40 H new ATOM 0 HB3 ASN A 50 11.222 -0.841 -7.535 1.00 72.40 H new ATOM 0 HD21 ASN A 50 8.679 1.940 -9.255 1.00 45.14 H new ATOM 0 HD22 ASN A 50 8.736 1.715 -7.504 1.00 45.14 H new ATOM 791 N ALA A 51 9.031 -3.708 -6.767 1.00 15.42 N ATOM 792 CA ALA A 51 9.145 -5.063 -7.291 1.00 40.34 C ATOM 793 C ALA A 51 7.815 -5.546 -7.859 1.00 51.35 C ATOM 794 O ALA A 51 6.748 -5.170 -7.374 1.00 52.31 O ATOM 795 CB ALA A 51 9.632 -6.010 -6.205 1.00 2.11 C ATOM 0 H ALA A 51 8.627 -3.650 -5.832 1.00 15.42 H new ATOM 0 HA ALA A 51 9.874 -5.052 -8.102 1.00 40.34 H new ATOM 0 HB1 ALA A 51 9.712 -7.018 -6.611 1.00 2.11 H new ATOM 0 HB2 ALA A 51 10.609 -5.683 -5.849 1.00 2.11 H new ATOM 0 HB3 ALA A 51 8.924 -6.008 -5.376 1.00 2.11 H new ATOM 801 N VAL A 52 7.886 -6.381 -8.891 1.00 54.24 N ATOM 802 CA VAL A 52 6.687 -6.916 -9.526 1.00 14.44 C ATOM 803 C VAL A 52 6.796 -8.423 -9.725 1.00 22.11 C ATOM 804 O VAL A 52 7.820 -8.926 -10.188 1.00 3.51 O ATOM 805 CB VAL A 52 6.426 -6.246 -10.888 1.00 62.21 C ATOM 806 CG1 VAL A 52 5.195 -6.845 -11.551 1.00 14.45 C ATOM 807 CG2 VAL A 52 6.274 -4.742 -10.722 1.00 4.22 C ATOM 0 H VAL A 52 8.761 -6.702 -9.305 1.00 54.24 H new ATOM 0 HA VAL A 52 5.853 -6.701 -8.858 1.00 14.44 H new ATOM 0 HB VAL A 52 7.284 -6.432 -11.535 1.00 62.21 H new ATOM 0 HG11 VAL A 52 5.027 -6.359 -12.512 1.00 14.45 H new ATOM 0 HG12 VAL A 52 5.349 -7.913 -11.706 1.00 14.45 H new ATOM 0 HG13 VAL A 52 4.326 -6.693 -10.910 1.00 14.45 H new ATOM 0 HG21 VAL A 52 6.090 -4.285 -11.695 1.00 4.22 H new ATOM 0 HG22 VAL A 52 5.435 -4.532 -10.058 1.00 4.22 H new ATOM 0 HG23 VAL A 52 7.187 -4.329 -10.294 1.00 4.22 H new ATOM 817 N ASP A 53 5.734 -9.139 -9.373 1.00 23.41 N ATOM 818 CA ASP A 53 5.710 -10.591 -9.514 1.00 52.44 C ATOM 819 C ASP A 53 4.356 -11.063 -10.034 1.00 73.13 C ATOM 820 O ASP A 53 3.332 -10.902 -9.369 1.00 4.25 O ATOM 821 CB ASP A 53 6.018 -11.260 -8.174 1.00 74.43 C ATOM 822 CG ASP A 53 7.030 -12.381 -8.306 1.00 42.01 C ATOM 823 OD1 ASP A 53 6.681 -13.432 -8.884 1.00 11.13 O ATOM 824 OD2 ASP A 53 8.172 -12.207 -7.832 1.00 42.34 O ATOM 0 H ASP A 53 4.879 -8.738 -8.988 1.00 23.41 H new ATOM 0 HA ASP A 53 6.475 -10.875 -10.236 1.00 52.44 H new ATOM 0 HB2 ASP A 53 6.397 -10.513 -7.477 1.00 74.43 H new ATOM 0 HB3 ASP A 53 5.096 -11.655 -7.748 1.00 74.43 H new ATOM 829 N CYS A 54 4.357 -11.646 -11.228 1.00 72.42 N ATOM 830 CA CYS A 54 3.129 -12.141 -11.839 1.00 62.32 C ATOM 831 C CYS A 54 3.153 -13.663 -11.953 1.00 0.14 C ATOM 832 O CYS A 54 4.191 -14.258 -12.244 1.00 11.25 O ATOM 833 CB CYS A 54 2.937 -11.519 -13.223 1.00 53.34 C ATOM 834 SG CYS A 54 4.392 -11.657 -14.310 1.00 4.02 S ATOM 0 H CYS A 54 5.195 -11.787 -11.792 1.00 72.42 H new ATOM 0 HA CYS A 54 2.294 -11.855 -11.200 1.00 62.32 H new ATOM 0 HB2 CYS A 54 2.087 -11.997 -13.710 1.00 53.34 H new ATOM 0 HB3 CYS A 54 2.685 -10.465 -13.104 1.00 53.34 H new ATOM 839 N ASP A 55 2.003 -14.286 -11.721 1.00 52.23 N ATOM 840 CA ASP A 55 1.890 -15.738 -11.799 1.00 4.33 C ATOM 841 C ASP A 55 1.420 -16.173 -13.183 1.00 35.33 C ATOM 842 O ASP A 55 1.611 -17.323 -13.581 1.00 62.10 O ATOM 843 CB ASP A 55 0.924 -16.253 -10.732 1.00 35.34 C ATOM 844 CG ASP A 55 1.615 -17.112 -9.690 1.00 55.43 C ATOM 845 OD1 ASP A 55 1.960 -18.269 -10.009 1.00 34.01 O ATOM 846 OD2 ASP A 55 1.811 -16.626 -8.557 1.00 42.41 O ATOM 0 H ASP A 55 1.135 -13.808 -11.477 1.00 52.23 H new ATOM 0 HA ASP A 55 2.877 -16.165 -11.620 1.00 4.33 H new ATOM 0 HB2 ASP A 55 0.445 -15.406 -10.241 1.00 35.34 H new ATOM 0 HB3 ASP A 55 0.134 -16.832 -11.210 1.00 35.34 H new TER 851 ASP A 55