USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 424 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 7 CYS SG : rot -154:sc= 1.35 USER MOD Set 1.2: A 12 ASN : amide:sc= 0.35 X(o=2.8,f=3.2) USER MOD Set 1.3: A 28 CYS SG : rot -138:sc= 0.352 USER MOD Set 1.4: A 43 CYS SG : rot 116:sc= 0.0965 USER MOD Set 1.5: A 54 CYS SG : rot 81:sc= 0.61 USER MOD Set 2.1: A 18 ASN :FLIP amide:sc= 0.533 F(o=-1.7,f=1.1) USER MOD Set 2.2: A 24 THR OG1 : rot 116:sc= 0.587 USER MOD Set 3.1: A 1 ALA N :NH3+ -171:sc= 0.34 (180deg=0) USER MOD Set 3.2: A 47 THR OG1 : rot -77:sc= 1.43 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 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 50:sc= 1.23 USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= 0.284 (180deg=0.163) USER MOD Single : A 10 SER OG : rot 180:sc=0.000763 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0136) USER MOD Single : A 14 CYS SG : rot 60:sc= -0.474 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 22 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00832) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -155:sc= 0.902 (180deg=0.403) USER MOD Single : A 36 CYS SG : rot 50:sc= -1.27 USER MOD Single : A 37 THR OG1 : rot -56:sc= 0.775 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.634 X(o=-0.63,f=-0.48) USER MOD Single : A 41 ASN : amide:sc= -1.93 K(o=-1.9,f=-4.9!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0571 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) USER MOD Single : A 50 ASN : amide:sc= -0.225 X(o=-0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.362 2.614 0.283 1.00 0.00 N ATOM 2 CA ALA A 1 -15.380 3.096 -0.680 1.00 0.00 C ATOM 3 C ALA A 1 -14.146 2.200 -0.699 1.00 0.00 C ATOM 4 O ALA A 1 -13.990 1.321 0.148 1.00 0.00 O ATOM 5 CB ALA A 1 -14.987 4.531 -0.362 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.249 3.145 0.170 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.541 1.603 0.120 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.998 2.750 1.248 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.835 3.067 -1.670 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -14.253 4.877 -1.090 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.870 5.168 -0.406 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.556 4.577 0.638 1.00 0.00 H new ATOM 11 N LYS A 2 -13.270 2.428 -1.673 1.00 0.00 N ATOM 12 CA LYS A 2 -12.048 1.643 -1.803 1.00 0.00 C ATOM 13 C LYS A 2 -10.940 2.465 -2.450 1.00 0.00 C ATOM 14 O LYS A 2 -11.183 3.554 -2.969 1.00 0.00 O ATOM 15 CB LYS A 2 -12.314 0.383 -2.631 1.00 0.00 C ATOM 16 CG LYS A 2 -13.166 -0.649 -1.912 1.00 0.00 C ATOM 17 CD LYS A 2 -14.638 -0.495 -2.259 1.00 0.00 C ATOM 18 CE LYS A 2 -15.236 -1.804 -2.750 1.00 0.00 C ATOM 19 NZ LYS A 2 -16.210 -1.589 -3.855 1.00 0.00 N ATOM 0 H LYS A 2 -13.384 3.150 -2.384 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.723 1.352 -0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.809 0.667 -3.560 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.361 -0.071 -2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.830 -1.651 -2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.032 -0.546 -0.835 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.185 -0.150 -1.382 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.754 0.270 -3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.437 -2.462 -3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.732 -2.310 -1.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.595 -2.505 -4.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.986 -0.982 -3.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.731 -1.130 -4.656 1.00 0.00 H new ATOM 33 N TYR A 3 -9.721 1.936 -2.418 1.00 0.00 N ATOM 34 CA TYR A 3 -8.574 2.622 -3.001 1.00 0.00 C ATOM 35 C TYR A 3 -7.589 1.623 -3.599 1.00 0.00 C ATOM 36 O TYR A 3 -7.724 0.413 -3.418 1.00 0.00 O ATOM 37 CB TYR A 3 -7.873 3.476 -1.943 1.00 0.00 C ATOM 38 CG TYR A 3 -8.825 4.261 -1.070 1.00 0.00 C ATOM 39 CD1 TYR A 3 -9.281 5.515 -1.457 1.00 0.00 C ATOM 40 CD2 TYR A 3 -9.269 3.749 0.144 1.00 0.00 C ATOM 41 CE1 TYR A 3 -10.151 6.236 -0.662 1.00 0.00 C ATOM 42 CE2 TYR A 3 -10.139 4.462 0.944 1.00 0.00 C ATOM 43 CZ TYR A 3 -10.578 5.705 0.538 1.00 0.00 C ATOM 44 OH TYR A 3 -11.443 6.420 1.333 1.00 0.00 O ATOM 0 H TYR A 3 -9.502 1.034 -1.994 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.936 3.270 -3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.264 2.829 -1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.193 4.169 -2.439 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.950 5.934 -2.396 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.927 2.777 0.467 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.495 7.210 -0.978 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.474 4.048 1.884 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.646 5.905 2.141 1.00 0.00 H new ATOM 54 N THR A 4 -6.594 2.140 -4.314 1.00 0.00 N ATOM 55 CA THR A 4 -5.585 1.295 -4.941 1.00 0.00 C ATOM 56 C THR A 4 -4.252 2.026 -5.059 1.00 0.00 C ATOM 57 O THR A 4 -4.183 3.242 -4.887 1.00 0.00 O ATOM 58 CB THR A 4 -6.029 0.833 -6.341 1.00 0.00 C ATOM 59 OG1 THR A 4 -7.191 1.562 -6.752 1.00 0.00 O ATOM 60 CG2 THR A 4 -6.332 -0.658 -6.349 1.00 0.00 C ATOM 0 H THR A 4 -6.466 3.139 -4.473 1.00 0.00 H new ATOM 0 HA THR A 4 -5.463 0.422 -4.300 1.00 0.00 H new ATOM 0 HB THR A 4 -5.213 1.026 -7.038 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.466 1.263 -7.644 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.644 -0.961 -7.349 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.438 -1.213 -6.064 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.132 -0.871 -5.640 1.00 0.00 H new ATOM 68 N GLY A 5 -3.195 1.276 -5.355 1.00 0.00 N ATOM 69 CA GLY A 5 -1.878 1.872 -5.492 1.00 0.00 C ATOM 70 C GLY A 5 -0.777 0.832 -5.557 1.00 0.00 C ATOM 71 O GLY A 5 -1.035 -0.366 -5.439 1.00 0.00 O ATOM 0 H GLY A 5 -3.227 0.267 -5.502 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.851 2.483 -6.394 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.695 2.539 -4.650 1.00 0.00 H new ATOM 75 N LYS A 6 0.456 1.290 -5.748 1.00 0.00 N ATOM 76 CA LYS A 6 1.602 0.393 -5.830 1.00 0.00 C ATOM 77 C LYS A 6 2.562 0.629 -4.669 1.00 0.00 C ATOM 78 O LYS A 6 2.429 1.605 -3.929 1.00 0.00 O ATOM 79 CB LYS A 6 2.335 0.589 -7.160 1.00 0.00 C ATOM 80 CG LYS A 6 1.407 0.679 -8.358 1.00 0.00 C ATOM 81 CD LYS A 6 1.944 -0.110 -9.540 1.00 0.00 C ATOM 82 CE LYS A 6 2.080 0.763 -10.778 1.00 0.00 C ATOM 83 NZ LYS A 6 0.762 1.028 -11.419 1.00 0.00 N ATOM 0 H LYS A 6 0.687 2.278 -5.849 1.00 0.00 H new ATOM 0 HA LYS A 6 1.235 -0.632 -5.772 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.933 1.499 -7.105 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.028 -0.239 -7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.422 0.302 -8.085 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.281 1.723 -8.644 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.915 -0.534 -9.284 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.277 -0.945 -9.754 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.548 1.709 -10.505 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.741 0.276 -11.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.898 1.626 -12.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.326 0.127 -11.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.139 1.516 -10.744 1.00 0.00 H new ATOM 97 N CYS A 7 3.529 -0.268 -4.515 1.00 0.00 N ATOM 98 CA CYS A 7 4.513 -0.157 -3.443 1.00 0.00 C ATOM 99 C CYS A 7 5.831 0.402 -3.971 1.00 0.00 C ATOM 100 O CYS A 7 5.956 0.713 -5.155 1.00 0.00 O ATOM 101 CB CYS A 7 4.747 -1.522 -2.793 1.00 0.00 C ATOM 102 SG CYS A 7 4.114 -1.653 -1.105 1.00 0.00 S ATOM 0 H CYS A 7 3.653 -1.081 -5.119 1.00 0.00 H new ATOM 0 HA CYS A 7 4.122 0.531 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.277 -2.290 -3.407 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.817 -1.731 -2.786 1.00 0.00 H new ATOM 0 HG CYS A 7 4.796 -2.548 -0.454 1.00 0.00 H new ATOM 108 N THR A 8 6.811 0.528 -3.082 1.00 0.00 N ATOM 109 CA THR A 8 8.119 1.052 -3.456 1.00 0.00 C ATOM 110 C THR A 8 9.240 0.214 -2.852 1.00 0.00 C ATOM 111 O THR A 8 9.224 -0.098 -1.661 1.00 0.00 O ATOM 112 CB THR A 8 8.288 2.516 -3.006 1.00 0.00 C ATOM 113 OG1 THR A 8 7.243 2.871 -2.094 1.00 0.00 O ATOM 114 CG2 THR A 8 8.264 3.455 -4.203 1.00 0.00 C ATOM 0 H THR A 8 6.724 0.274 -2.098 1.00 0.00 H new ATOM 0 HA THR A 8 8.179 1.005 -4.543 1.00 0.00 H new ATOM 0 HB THR A 8 9.253 2.612 -2.508 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.178 2.192 -1.390 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.385 4.483 -3.861 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.078 3.200 -4.882 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.312 3.356 -4.724 1.00 0.00 H new ATOM 122 N LYS A 9 10.215 -0.147 -3.681 1.00 0.00 N ATOM 123 CA LYS A 9 11.346 -0.947 -3.228 1.00 0.00 C ATOM 124 C LYS A 9 12.021 -0.303 -2.022 1.00 0.00 C ATOM 125 O LYS A 9 12.553 -0.993 -1.154 1.00 0.00 O ATOM 126 CB LYS A 9 12.361 -1.119 -4.361 1.00 0.00 C ATOM 127 CG LYS A 9 11.779 -1.771 -5.604 1.00 0.00 C ATOM 128 CD LYS A 9 12.830 -2.566 -6.360 1.00 0.00 C ATOM 129 CE LYS A 9 13.977 -1.680 -6.819 1.00 0.00 C ATOM 130 NZ LYS A 9 14.611 -2.193 -8.064 1.00 0.00 N ATOM 0 H LYS A 9 10.244 0.102 -4.670 1.00 0.00 H new ATOM 0 HA LYS A 9 10.970 -1.926 -2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.764 -0.142 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.196 -1.721 -4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.958 -2.429 -5.320 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.362 -1.004 -6.257 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.216 -3.360 -5.721 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.372 -3.047 -7.224 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.608 -0.668 -6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.726 -1.618 -6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.557 -1.775 -8.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.694 -3.228 -8.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.025 -1.935 -8.884 1.00 0.00 H new ATOM 144 N SER A 10 11.992 1.025 -1.973 1.00 0.00 N ATOM 145 CA SER A 10 12.603 1.762 -0.873 1.00 0.00 C ATOM 146 C SER A 10 11.672 1.808 0.334 1.00 0.00 C ATOM 147 O SER A 10 12.119 1.956 1.472 1.00 0.00 O ATOM 148 CB SER A 10 12.951 3.185 -1.316 1.00 0.00 C ATOM 149 OG SER A 10 11.820 3.842 -1.859 1.00 0.00 O ATOM 0 H SER A 10 11.552 1.612 -2.682 1.00 0.00 H new ATOM 0 HA SER A 10 13.518 1.244 -0.585 1.00 0.00 H new ATOM 0 HB2 SER A 10 13.330 3.751 -0.465 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.748 3.153 -2.059 1.00 0.00 H new ATOM 0 HG SER A 10 12.069 4.750 -2.133 1.00 0.00 H new ATOM 155 N LYS A 11 10.374 1.681 0.078 1.00 0.00 N ATOM 156 CA LYS A 11 9.378 1.705 1.142 1.00 0.00 C ATOM 157 C LYS A 11 8.178 0.834 0.783 1.00 0.00 C ATOM 158 O LYS A 11 7.445 1.129 -0.159 1.00 0.00 O ATOM 159 CB LYS A 11 8.919 3.141 1.406 1.00 0.00 C ATOM 160 CG LYS A 11 9.020 3.554 2.864 1.00 0.00 C ATOM 161 CD LYS A 11 10.346 4.235 3.160 1.00 0.00 C ATOM 162 CE LYS A 11 10.995 3.670 4.414 1.00 0.00 C ATOM 163 NZ LYS A 11 10.317 4.146 5.651 1.00 0.00 N ATOM 0 H LYS A 11 9.987 1.560 -0.858 1.00 0.00 H new ATOM 0 HA LYS A 11 9.838 1.305 2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.519 3.822 0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.885 3.249 1.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.200 4.229 3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.911 2.676 3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.019 4.108 2.312 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.187 5.306 3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.965 2.581 4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.046 3.959 4.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.733 3.674 6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.441 5.175 5.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.303 3.922 5.599 1.00 0.00 H new ATOM 177 N ASN A 12 7.984 -0.240 1.543 1.00 0.00 N ATOM 178 CA ASN A 12 6.872 -1.152 1.305 1.00 0.00 C ATOM 179 C ASN A 12 5.577 -0.597 1.889 1.00 0.00 C ATOM 180 O ASN A 12 5.091 -1.074 2.913 1.00 0.00 O ATOM 181 CB ASN A 12 7.171 -2.524 1.914 1.00 0.00 C ATOM 182 CG ASN A 12 6.002 -3.481 1.788 1.00 0.00 C ATOM 183 OD1 ASN A 12 5.524 -3.752 0.687 1.00 0.00 O ATOM 184 ND2 ASN A 12 5.536 -3.998 2.919 1.00 0.00 N ATOM 0 H ASN A 12 8.582 -0.499 2.328 1.00 0.00 H new ATOM 0 HA ASN A 12 6.747 -1.258 0.227 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.043 -2.954 1.422 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.426 -2.403 2.967 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.751 -4.648 2.897 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.964 -3.745 3.810 1.00 0.00 H new ATOM 191 N GLU A 13 5.024 0.416 1.229 1.00 0.00 N ATOM 192 CA GLU A 13 3.785 1.037 1.682 1.00 0.00 C ATOM 193 C GLU A 13 2.858 1.327 0.505 1.00 0.00 C ATOM 194 O GLU A 13 3.308 1.469 -0.633 1.00 0.00 O ATOM 195 CB GLU A 13 4.085 2.333 2.439 1.00 0.00 C ATOM 196 CG GLU A 13 4.702 3.416 1.570 1.00 0.00 C ATOM 197 CD GLU A 13 5.391 4.495 2.383 1.00 0.00 C ATOM 198 OE1 GLU A 13 5.347 4.417 3.629 1.00 0.00 O ATOM 199 OE2 GLU A 13 5.975 5.416 1.775 1.00 0.00 O ATOM 0 H GLU A 13 5.414 0.824 0.379 1.00 0.00 H new ATOM 0 HA GLU A 13 3.284 0.339 2.353 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.161 2.712 2.875 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.761 2.113 3.266 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.423 2.963 0.889 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.925 3.870 0.955 1.00 0.00 H new ATOM 206 N CYS A 14 1.563 1.411 0.786 1.00 0.00 N ATOM 207 CA CYS A 14 0.571 1.682 -0.249 1.00 0.00 C ATOM 208 C CYS A 14 0.327 3.181 -0.389 1.00 0.00 C ATOM 209 O CYS A 14 -0.194 3.824 0.522 1.00 0.00 O ATOM 210 CB CYS A 14 -0.742 0.967 0.074 1.00 0.00 C ATOM 211 SG CYS A 14 -2.092 1.355 -1.063 1.00 0.00 S ATOM 0 H CYS A 14 1.175 1.295 1.722 1.00 0.00 H new ATOM 0 HA CYS A 14 0.958 1.305 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.570 -0.109 0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.047 1.230 1.087 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.755 1.011 -2.270 1.00 0.00 H new ATOM 217 N LYS A 15 0.709 3.733 -1.536 1.00 0.00 N ATOM 218 CA LYS A 15 0.533 5.156 -1.797 1.00 0.00 C ATOM 219 C LYS A 15 -0.716 5.405 -2.638 1.00 0.00 C ATOM 220 O LYS A 15 -0.703 5.223 -3.856 1.00 0.00 O ATOM 221 CB LYS A 15 1.762 5.721 -2.512 1.00 0.00 C ATOM 222 CG LYS A 15 2.175 4.921 -3.736 1.00 0.00 C ATOM 223 CD LYS A 15 2.448 5.824 -4.926 1.00 0.00 C ATOM 224 CE LYS A 15 1.359 5.701 -5.981 1.00 0.00 C ATOM 225 NZ LYS A 15 1.851 6.077 -7.334 1.00 0.00 N ATOM 0 H LYS A 15 1.143 3.215 -2.300 1.00 0.00 H new ATOM 0 HA LYS A 15 0.412 5.663 -0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.557 6.749 -2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.596 5.754 -1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.068 4.339 -3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.388 4.211 -3.990 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.516 6.859 -4.591 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.412 5.567 -5.365 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.988 4.676 -6.002 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.518 6.339 -5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.079 5.980 -8.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.182 7.063 -7.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.637 5.452 -7.604 1.00 0.00 H new ATOM 239 N TYR A 16 -1.793 5.822 -1.981 1.00 0.00 N ATOM 240 CA TYR A 16 -3.049 6.094 -2.668 1.00 0.00 C ATOM 241 C TYR A 16 -3.634 7.432 -2.224 1.00 0.00 C ATOM 242 O TYR A 16 -3.087 8.102 -1.348 1.00 0.00 O ATOM 243 CB TYR A 16 -4.054 4.972 -2.401 1.00 0.00 C ATOM 244 CG TYR A 16 -4.604 4.973 -0.993 1.00 0.00 C ATOM 245 CD1 TYR A 16 -3.914 4.355 0.042 1.00 0.00 C ATOM 246 CD2 TYR A 16 -5.813 5.591 -0.698 1.00 0.00 C ATOM 247 CE1 TYR A 16 -4.412 4.353 1.331 1.00 0.00 C ATOM 248 CE2 TYR A 16 -6.319 5.594 0.587 1.00 0.00 C ATOM 249 CZ TYR A 16 -5.615 4.974 1.598 1.00 0.00 C ATOM 250 OH TYR A 16 -6.116 4.974 2.880 1.00 0.00 O ATOM 0 H TYR A 16 -1.821 5.979 -0.974 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.845 6.144 -3.738 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.881 5.062 -3.105 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.574 4.013 -2.594 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.972 3.868 -0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.367 6.078 -1.487 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.863 3.868 2.125 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.260 6.079 0.799 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.970 5.454 2.897 1.00 0.00 H new ATOM 260 N LYS A 17 -4.750 7.813 -2.835 1.00 0.00 N ATOM 261 CA LYS A 17 -5.413 9.069 -2.503 1.00 0.00 C ATOM 262 C LYS A 17 -6.713 8.815 -1.747 1.00 0.00 C ATOM 263 O LYS A 17 -7.510 7.961 -2.134 1.00 0.00 O ATOM 264 CB LYS A 17 -5.698 9.870 -3.775 1.00 0.00 C ATOM 265 CG LYS A 17 -6.447 11.168 -3.523 1.00 0.00 C ATOM 266 CD LYS A 17 -7.720 11.248 -4.347 1.00 0.00 C ATOM 267 CE LYS A 17 -7.468 11.889 -5.703 1.00 0.00 C ATOM 268 NZ LYS A 17 -8.587 12.783 -6.111 1.00 0.00 N ATOM 0 H LYS A 17 -5.215 7.270 -3.563 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.747 9.644 -1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.754 10.096 -4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.279 9.253 -4.460 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.693 11.247 -2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.803 12.013 -3.765 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.127 10.247 -4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.470 11.824 -3.805 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.541 12.461 -5.668 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.333 11.110 -6.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.377 13.200 -7.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.467 12.233 -6.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.699 13.541 -5.408 1.00 0.00 H new ATOM 282 N ASN A 18 -6.922 9.564 -0.669 1.00 0.00 N ATOM 283 CA ASN A 18 -8.126 9.420 0.141 1.00 0.00 C ATOM 284 C ASN A 18 -8.765 10.778 0.412 1.00 0.00 C ATOM 285 O ASN A 18 -8.244 11.814 -0.003 1.00 0.00 O ATOM 286 CB ASN A 18 -7.797 8.725 1.463 1.00 0.00 C ATOM 287 CG ASN A 18 -7.327 9.699 2.527 1.00 0.00 C ATOM 288 OD1 ASN A 18 -6.204 10.360 2.268 1.00 0.00 O flip ATOM 289 ND2 ASN A 18 -7.964 9.854 3.568 1.00 0.00 N flip ATOM 0 H ASN A 18 -6.273 10.277 -0.336 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.837 8.809 -0.415 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.680 8.197 1.822 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.024 7.975 1.294 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.822 9.325 3.725 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.634 10.512 4.274 1.00 0.00 H new ATOM 296 N ASP A 19 -9.894 10.766 1.112 1.00 0.00 N ATOM 297 CA ASP A 19 -10.603 11.997 1.441 1.00 0.00 C ATOM 298 C ASP A 19 -11.106 12.688 0.178 1.00 0.00 C ATOM 299 O ASP A 19 -12.272 12.554 -0.193 1.00 0.00 O ATOM 300 CB ASP A 19 -9.692 12.941 2.226 1.00 0.00 C ATOM 301 CG ASP A 19 -10.340 14.287 2.488 1.00 0.00 C ATOM 302 OD1 ASP A 19 -11.372 14.321 3.190 1.00 0.00 O ATOM 303 OD2 ASP A 19 -9.816 15.305 1.990 1.00 0.00 O ATOM 0 H ASP A 19 -10.338 9.917 1.463 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.463 11.738 2.059 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.426 12.478 3.176 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.764 13.089 1.673 1.00 0.00 H new ATOM 308 N ALA A 20 -10.219 13.431 -0.477 1.00 0.00 N ATOM 309 CA ALA A 20 -10.573 14.143 -1.698 1.00 0.00 C ATOM 310 C ALA A 20 -9.336 14.729 -2.371 1.00 0.00 C ATOM 311 O ALA A 20 -9.320 15.898 -2.753 1.00 0.00 O ATOM 312 CB ALA A 20 -11.582 15.241 -1.396 1.00 0.00 C ATOM 0 H ALA A 20 -9.251 13.555 -0.182 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.025 13.429 -2.387 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.837 15.764 -2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.482 14.800 -0.968 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.151 15.946 -0.686 1.00 0.00 H new ATOM 318 N GLY A 21 -8.300 13.909 -2.511 1.00 0.00 N ATOM 319 CA GLY A 21 -7.072 14.364 -3.136 1.00 0.00 C ATOM 320 C GLY A 21 -5.904 14.390 -2.170 1.00 0.00 C ATOM 321 O GLY A 21 -4.836 14.911 -2.489 1.00 0.00 O ATOM 0 H GLY A 21 -8.289 12.937 -2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.831 13.711 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.224 15.363 -3.544 1.00 0.00 H new ATOM 325 N LYS A 22 -6.108 13.828 -0.984 1.00 0.00 N ATOM 326 CA LYS A 22 -5.064 13.788 0.034 1.00 0.00 C ATOM 327 C LYS A 22 -4.177 12.559 -0.145 1.00 0.00 C ATOM 328 O LYS A 22 -4.656 11.483 -0.503 1.00 0.00 O ATOM 329 CB LYS A 22 -5.686 13.782 1.432 1.00 0.00 C ATOM 330 CG LYS A 22 -4.709 13.404 2.531 1.00 0.00 C ATOM 331 CD LYS A 22 -5.248 13.764 3.905 1.00 0.00 C ATOM 332 CE LYS A 22 -4.565 12.960 5.001 1.00 0.00 C ATOM 333 NZ LYS A 22 -3.110 13.267 5.088 1.00 0.00 N ATOM 0 H LYS A 22 -6.987 13.394 -0.703 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.447 14.680 -0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.093 14.771 1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.523 13.083 1.445 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.507 12.334 2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.760 13.914 2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.100 14.828 4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.322 13.582 3.935 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.040 13.175 5.959 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.701 11.896 4.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.694 12.751 5.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.640 12.976 4.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.979 14.289 5.229 1.00 0.00 H new ATOM 347 N ASP A 23 -2.884 12.727 0.110 1.00 0.00 N ATOM 348 CA ASP A 23 -1.931 11.631 -0.019 1.00 0.00 C ATOM 349 C ASP A 23 -1.848 10.828 1.275 1.00 0.00 C ATOM 350 O ASP A 23 -1.926 11.383 2.371 1.00 0.00 O ATOM 351 CB ASP A 23 -0.548 12.171 -0.388 1.00 0.00 C ATOM 352 CG ASP A 23 -0.023 13.163 0.631 1.00 0.00 C ATOM 353 OD1 ASP A 23 0.504 12.720 1.674 1.00 0.00 O ATOM 354 OD2 ASP A 23 -0.138 14.381 0.386 1.00 0.00 O ATOM 0 H ASP A 23 -2.472 13.611 0.407 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.279 10.971 -0.813 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.152 11.340 -0.476 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.597 12.651 -1.366 1.00 0.00 H new ATOM 359 N THR A 24 -1.691 9.514 1.140 1.00 0.00 N ATOM 360 CA THR A 24 -1.600 8.633 2.297 1.00 0.00 C ATOM 361 C THR A 24 -0.666 7.459 2.022 1.00 0.00 C ATOM 362 O THR A 24 -0.733 6.835 0.963 1.00 0.00 O ATOM 363 CB THR A 24 -2.984 8.090 2.700 1.00 0.00 C ATOM 364 OG1 THR A 24 -3.854 9.173 3.045 1.00 0.00 O ATOM 365 CG2 THR A 24 -2.868 7.131 3.876 1.00 0.00 C ATOM 0 H THR A 24 -1.624 9.037 0.241 1.00 0.00 H new ATOM 0 HA THR A 24 -1.199 9.229 3.117 1.00 0.00 H new ATOM 0 HB THR A 24 -3.399 7.549 1.850 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.599 9.209 2.409 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.858 6.761 4.143 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.229 6.292 3.600 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.434 7.652 4.729 1.00 0.00 H new ATOM 373 N PHE A 25 0.203 7.163 2.983 1.00 0.00 N ATOM 374 CA PHE A 25 1.150 6.063 2.844 1.00 0.00 C ATOM 375 C PHE A 25 1.081 5.129 4.049 1.00 0.00 C ATOM 376 O PHE A 25 1.362 5.534 5.178 1.00 0.00 O ATOM 377 CB PHE A 25 2.573 6.605 2.686 1.00 0.00 C ATOM 378 CG PHE A 25 2.733 7.537 1.519 1.00 0.00 C ATOM 379 CD1 PHE A 25 2.332 8.860 1.611 1.00 0.00 C ATOM 380 CD2 PHE A 25 3.286 7.089 0.330 1.00 0.00 C ATOM 381 CE1 PHE A 25 2.478 9.719 0.538 1.00 0.00 C ATOM 382 CE2 PHE A 25 3.434 7.944 -0.747 1.00 0.00 C ATOM 383 CZ PHE A 25 3.031 9.261 -0.641 1.00 0.00 C ATOM 0 H PHE A 25 0.271 7.669 3.866 1.00 0.00 H new ATOM 0 HA PHE A 25 0.882 5.497 1.952 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.858 7.127 3.599 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.261 5.768 2.569 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.900 9.224 2.532 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.605 6.061 0.243 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.160 10.748 0.622 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.864 7.583 -1.669 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.148 9.932 -1.479 1.00 0.00 H new ATOM 393 N ILE A 26 0.703 3.880 3.801 1.00 0.00 N ATOM 394 CA ILE A 26 0.596 2.889 4.864 1.00 0.00 C ATOM 395 C ILE A 26 1.462 1.669 4.568 1.00 0.00 C ATOM 396 O ILE A 26 1.324 1.036 3.521 1.00 0.00 O ATOM 397 CB ILE A 26 -0.861 2.433 5.065 1.00 0.00 C ATOM 398 CG1 ILE A 26 -0.939 1.370 6.163 1.00 0.00 C ATOM 399 CG2 ILE A 26 -1.434 1.901 3.760 1.00 0.00 C ATOM 400 CD1 ILE A 26 -0.389 1.832 7.493 1.00 0.00 C ATOM 0 H ILE A 26 0.466 3.530 2.873 1.00 0.00 H new ATOM 0 HA ILE A 26 0.947 3.368 5.778 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.456 3.292 5.376 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.979 1.070 6.294 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.390 0.485 5.840 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.464 1.583 3.918 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.409 2.686 3.005 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.840 1.052 3.421 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.477 1.027 8.223 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.660 2.104 7.378 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.953 2.698 7.839 1.00 0.00 H new ATOM 412 N LYS A 27 2.355 1.345 5.496 1.00 0.00 N ATOM 413 CA LYS A 27 3.243 0.199 5.338 1.00 0.00 C ATOM 414 C LYS A 27 2.504 -1.105 5.620 1.00 0.00 C ATOM 415 O LYS A 27 2.027 -1.331 6.733 1.00 0.00 O ATOM 416 CB LYS A 27 4.447 0.328 6.273 1.00 0.00 C ATOM 417 CG LYS A 27 5.205 1.634 6.113 1.00 0.00 C ATOM 418 CD LYS A 27 6.462 1.657 6.967 1.00 0.00 C ATOM 419 CE LYS A 27 6.966 3.078 7.177 1.00 0.00 C ATOM 420 NZ LYS A 27 6.484 3.652 8.464 1.00 0.00 N ATOM 0 H LYS A 27 2.483 1.860 6.367 1.00 0.00 H new ATOM 0 HA LYS A 27 3.593 0.182 4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.106 0.240 7.305 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.129 -0.503 6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.473 1.774 5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.559 2.467 6.391 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.256 1.196 7.933 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.239 1.061 6.489 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.056 3.083 7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.634 3.707 6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.848 4.620 8.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.444 3.671 8.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.822 3.066 9.254 1.00 0.00 H new ATOM 434 N CYS A 28 2.412 -1.959 4.606 1.00 0.00 N ATOM 435 CA CYS A 28 1.732 -3.241 4.746 1.00 0.00 C ATOM 436 C CYS A 28 2.515 -4.176 5.661 1.00 0.00 C ATOM 437 O CYS A 28 3.735 -4.075 5.796 1.00 0.00 O ATOM 438 CB CYS A 28 1.539 -3.892 3.376 1.00 0.00 C ATOM 439 SG CYS A 28 0.867 -2.781 2.119 1.00 0.00 S ATOM 0 H CYS A 28 2.800 -1.786 3.679 1.00 0.00 H new ATOM 0 HA CYS A 28 0.755 -3.058 5.194 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.498 -4.277 3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.872 -4.748 3.483 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.031 -3.409 1.420 1.00 0.00 H new ATOM 445 N PRO A 29 1.800 -5.108 6.308 1.00 0.00 N ATOM 446 CA PRO A 29 2.408 -6.079 7.223 1.00 0.00 C ATOM 447 C PRO A 29 3.267 -7.105 6.493 1.00 0.00 C ATOM 448 O PRO A 29 2.926 -8.286 6.433 1.00 0.00 O ATOM 449 CB PRO A 29 1.199 -6.759 7.873 1.00 0.00 C ATOM 450 CG PRO A 29 0.099 -6.603 6.881 1.00 0.00 C ATOM 451 CD PRO A 29 0.342 -5.288 6.196 1.00 0.00 C ATOM 0 HA PRO A 29 3.080 -5.601 7.936 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.400 -7.810 8.080 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.945 -6.290 8.824 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.102 -7.423 6.163 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.874 -6.613 7.372 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.019 -5.312 5.155 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.201 -4.476 6.680 1.00 0.00 H new ATOM 459 N LYS A 30 4.385 -6.647 5.939 1.00 0.00 N ATOM 460 CA LYS A 30 5.295 -7.525 5.213 1.00 0.00 C ATOM 461 C LYS A 30 6.746 -7.109 5.436 1.00 0.00 C ATOM 462 O LYS A 30 7.489 -6.876 4.483 1.00 0.00 O ATOM 463 CB LYS A 30 4.972 -7.505 3.717 1.00 0.00 C ATOM 464 CG LYS A 30 3.510 -7.773 3.406 1.00 0.00 C ATOM 465 CD LYS A 30 3.135 -9.217 3.696 1.00 0.00 C ATOM 466 CE LYS A 30 1.634 -9.376 3.886 1.00 0.00 C ATOM 467 NZ LYS A 30 0.906 -9.363 2.587 1.00 0.00 N ATOM 0 H LYS A 30 4.682 -5.672 5.979 1.00 0.00 H new ATOM 0 HA LYS A 30 5.163 -8.538 5.593 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.250 -6.534 3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.585 -8.251 3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.883 -7.107 3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.313 -7.548 2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.468 -9.852 2.875 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.654 -9.556 4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.431 -10.312 4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.261 -8.571 4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.114 -9.474 2.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.079 -8.460 2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.244 -10.146 1.992 1.00 0.00 H new ATOM 481 N PHE A 31 7.142 -7.020 6.701 1.00 0.00 N ATOM 482 CA PHE A 31 8.504 -6.633 7.050 1.00 0.00 C ATOM 483 C PHE A 31 9.348 -7.858 7.388 1.00 0.00 C ATOM 484 O PHE A 31 10.138 -7.840 8.333 1.00 0.00 O ATOM 485 CB PHE A 31 8.494 -5.664 8.235 1.00 0.00 C ATOM 486 CG PHE A 31 7.649 -6.131 9.385 1.00 0.00 C ATOM 487 CD1 PHE A 31 8.191 -6.924 10.383 1.00 0.00 C ATOM 488 CD2 PHE A 31 6.311 -5.778 9.467 1.00 0.00 C ATOM 489 CE1 PHE A 31 7.416 -7.356 11.443 1.00 0.00 C ATOM 490 CE2 PHE A 31 5.532 -6.205 10.524 1.00 0.00 C ATOM 491 CZ PHE A 31 6.084 -6.997 11.512 1.00 0.00 C ATOM 0 H PHE A 31 6.539 -7.211 7.502 1.00 0.00 H new ATOM 0 HA PHE A 31 8.946 -6.136 6.187 1.00 0.00 H new ATOM 0 HB2 PHE A 31 9.517 -5.517 8.582 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.130 -4.694 7.897 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.232 -7.208 10.332 1.00 0.00 H new ATOM 0 HD2 PHE A 31 5.873 -5.162 8.695 1.00 0.00 H new ATOM 0 HE1 PHE A 31 7.851 -7.973 12.215 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.492 -5.920 10.578 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.475 -7.335 12.337 1.00 0.00 H new ATOM 501 N ASP A 32 9.174 -8.922 6.612 1.00 0.00 N ATOM 502 CA ASP A 32 9.919 -10.156 6.827 1.00 0.00 C ATOM 503 C ASP A 32 9.437 -11.254 5.884 1.00 0.00 C ATOM 504 O ASP A 32 10.182 -12.176 5.556 1.00 0.00 O ATOM 505 CB ASP A 32 9.778 -10.616 8.279 1.00 0.00 C ATOM 506 CG ASP A 32 11.106 -10.644 9.009 1.00 0.00 C ATOM 507 OD1 ASP A 32 11.908 -9.707 8.817 1.00 0.00 O ATOM 508 OD2 ASP A 32 11.344 -11.604 9.773 1.00 0.00 O ATOM 0 H ASP A 32 8.523 -8.954 5.828 1.00 0.00 H new ATOM 0 HA ASP A 32 10.970 -9.957 6.617 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.093 -9.950 8.803 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.334 -11.611 8.300 1.00 0.00 H new ATOM 513 N ASN A 33 8.183 -11.148 5.453 1.00 0.00 N ATOM 514 CA ASN A 33 7.600 -12.132 4.549 1.00 0.00 C ATOM 515 C ASN A 33 7.562 -11.603 3.119 1.00 0.00 C ATOM 516 O ASN A 33 7.412 -12.368 2.166 1.00 0.00 O ATOM 517 CB ASN A 33 6.187 -12.502 5.006 1.00 0.00 C ATOM 518 CG ASN A 33 6.060 -12.540 6.517 1.00 0.00 C ATOM 519 OD1 ASN A 33 5.767 -11.527 7.152 1.00 0.00 O ATOM 520 ND2 ASN A 33 6.280 -13.713 7.100 1.00 0.00 N ATOM 0 H ASN A 33 7.552 -10.391 5.716 1.00 0.00 H new ATOM 0 HA ASN A 33 8.227 -13.024 4.571 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.477 -11.780 4.602 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.919 -13.476 4.597 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.208 -13.800 8.114 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.520 -14.527 6.534 1.00 0.00 H new ATOM 527 N LYS A 34 7.699 -10.290 2.977 1.00 0.00 N ATOM 528 CA LYS A 34 7.682 -9.655 1.664 1.00 0.00 C ATOM 529 C LYS A 34 7.869 -8.146 1.786 1.00 0.00 C ATOM 530 O LYS A 34 6.927 -7.377 1.593 1.00 0.00 O ATOM 531 CB LYS A 34 6.366 -9.961 0.944 1.00 0.00 C ATOM 532 CG LYS A 34 6.508 -10.976 -0.177 1.00 0.00 C ATOM 533 CD LYS A 34 6.375 -10.321 -1.542 1.00 0.00 C ATOM 534 CE LYS A 34 7.417 -10.849 -2.517 1.00 0.00 C ATOM 535 NZ LYS A 34 6.944 -10.777 -3.927 1.00 0.00 N ATOM 0 H LYS A 34 7.823 -9.643 3.756 1.00 0.00 H new ATOM 0 HA LYS A 34 8.510 -10.059 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.642 -10.332 1.670 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.961 -9.035 0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.477 -11.469 -0.102 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.747 -11.749 -0.068 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.377 -10.505 -1.939 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.484 -9.241 -1.441 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.337 -10.273 -2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.658 -11.882 -2.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.682 -11.146 -4.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.081 -11.347 -4.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.739 -9.788 -4.174 1.00 0.00 H new ATOM 549 N LYS A 35 9.089 -7.729 2.106 1.00 0.00 N ATOM 550 CA LYS A 35 9.400 -6.313 2.251 1.00 0.00 C ATOM 551 C LYS A 35 9.602 -5.658 0.888 1.00 0.00 C ATOM 552 O LYS A 35 10.599 -4.971 0.660 1.00 0.00 O ATOM 553 CB LYS A 35 10.657 -6.130 3.106 1.00 0.00 C ATOM 554 CG LYS A 35 10.446 -5.228 4.311 1.00 0.00 C ATOM 555 CD LYS A 35 10.975 -3.827 4.057 1.00 0.00 C ATOM 556 CE LYS A 35 10.098 -3.070 3.072 1.00 0.00 C ATOM 557 NZ LYS A 35 10.890 -2.503 1.945 1.00 0.00 N ATOM 0 H LYS A 35 9.879 -8.353 2.270 1.00 0.00 H new ATOM 0 HA LYS A 35 8.557 -5.831 2.746 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.999 -7.107 3.449 1.00 0.00 H new ATOM 0 HB3 LYS A 35 11.451 -5.714 2.486 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.383 -5.179 4.549 1.00 0.00 H new ATOM 0 HG3 LYS A 35 10.948 -5.656 5.179 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.024 -3.279 4.998 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.992 -3.886 3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.334 -3.739 2.678 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.579 -2.265 3.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.391 -1.681 1.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.824 -2.206 2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.009 -3.225 1.206 1.00 0.00 H new ATOM 571 N CYS A 36 8.650 -5.871 -0.012 1.00 0.00 N ATOM 572 CA CYS A 36 8.722 -5.301 -1.353 1.00 0.00 C ATOM 573 C CYS A 36 9.941 -5.828 -2.102 1.00 0.00 C ATOM 574 O CYS A 36 10.900 -6.306 -1.495 1.00 0.00 O ATOM 575 CB CYS A 36 8.775 -3.774 -1.278 1.00 0.00 C ATOM 576 SG CYS A 36 8.357 -2.944 -2.828 1.00 0.00 S ATOM 0 H CYS A 36 7.818 -6.435 0.162 1.00 0.00 H new ATOM 0 HA CYS A 36 7.826 -5.600 -1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.090 -3.435 -0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.777 -3.470 -0.974 1.00 0.00 H new ATOM 0 HG CYS A 36 7.243 -3.427 -3.292 1.00 0.00 H new ATOM 582 N THR A 37 9.899 -5.739 -3.429 1.00 0.00 N ATOM 583 CA THR A 37 10.998 -6.209 -4.262 1.00 0.00 C ATOM 584 C THR A 37 10.756 -5.877 -5.730 1.00 0.00 C ATOM 585 O THR A 37 11.062 -6.674 -6.616 1.00 0.00 O ATOM 586 CB THR A 37 11.201 -7.729 -4.119 1.00 0.00 C ATOM 587 OG1 THR A 37 12.367 -8.138 -4.842 1.00 0.00 O ATOM 588 CG2 THR A 37 9.987 -8.489 -4.633 1.00 0.00 C ATOM 0 H THR A 37 9.115 -5.345 -3.949 1.00 0.00 H new ATOM 0 HA THR A 37 11.896 -5.696 -3.919 1.00 0.00 H new ATOM 0 HB THR A 37 11.331 -7.957 -3.061 1.00 0.00 H new ATOM 0 HG1 THR A 37 12.284 -7.863 -5.779 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.154 -9.560 -4.521 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.106 -8.198 -4.061 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.830 -8.254 -5.686 1.00 0.00 H new ATOM 596 N LYS A 38 10.205 -4.694 -5.981 1.00 0.00 N ATOM 597 CA LYS A 38 9.923 -4.253 -7.342 1.00 0.00 C ATOM 598 C LYS A 38 9.225 -2.897 -7.342 1.00 0.00 C ATOM 599 O LYS A 38 8.123 -2.757 -6.811 1.00 0.00 O ATOM 600 CB LYS A 38 9.055 -5.286 -8.065 1.00 0.00 C ATOM 601 CG LYS A 38 9.690 -5.833 -9.332 1.00 0.00 C ATOM 602 CD LYS A 38 8.756 -6.789 -10.054 1.00 0.00 C ATOM 603 CE LYS A 38 8.923 -8.216 -9.553 1.00 0.00 C ATOM 604 NZ LYS A 38 8.780 -9.210 -10.652 1.00 0.00 N ATOM 0 H LYS A 38 9.945 -4.023 -5.259 1.00 0.00 H new ATOM 0 HA LYS A 38 10.872 -4.152 -7.868 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.848 -6.113 -7.386 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.097 -4.831 -8.316 1.00 0.00 H new ATOM 0 HG2 LYS A 38 9.952 -5.008 -9.995 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.618 -6.348 -9.082 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.724 -6.470 -9.909 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.954 -6.753 -11.125 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.903 -8.326 -9.089 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.181 -8.419 -8.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.900 -10.170 -10.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.835 -9.123 -11.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.504 -9.033 -11.377 1.00 0.00 H new ATOM 618 N ASP A 39 9.873 -1.903 -7.939 1.00 0.00 N ATOM 619 CA ASP A 39 9.312 -0.559 -8.009 1.00 0.00 C ATOM 620 C ASP A 39 7.873 -0.596 -8.512 1.00 0.00 C ATOM 621 O ASP A 39 7.617 -0.938 -9.667 1.00 0.00 O ATOM 622 CB ASP A 39 10.163 0.324 -8.924 1.00 0.00 C ATOM 623 CG ASP A 39 11.648 0.158 -8.671 1.00 0.00 C ATOM 624 OD1 ASP A 39 12.209 -0.877 -9.089 1.00 0.00 O ATOM 625 OD2 ASP A 39 12.250 1.063 -8.056 1.00 0.00 O ATOM 0 H ASP A 39 10.787 -2.002 -8.381 1.00 0.00 H new ATOM 0 HA ASP A 39 9.315 -0.138 -7.004 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.945 0.081 -9.964 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.887 1.368 -8.776 1.00 0.00 H new ATOM 630 N ASN A 40 6.936 -0.242 -7.638 1.00 0.00 N ATOM 631 CA ASN A 40 5.522 -0.237 -7.994 1.00 0.00 C ATOM 632 C ASN A 40 5.035 -1.648 -8.310 1.00 0.00 C ATOM 633 O ASN A 40 4.770 -1.980 -9.465 1.00 0.00 O ATOM 634 CB ASN A 40 5.280 0.679 -9.196 1.00 0.00 C ATOM 635 CG ASN A 40 6.191 1.892 -9.191 1.00 0.00 C ATOM 636 OD1 ASN A 40 6.805 2.225 -10.204 1.00 0.00 O ATOM 637 ND2 ASN A 40 6.281 2.559 -8.046 1.00 0.00 N ATOM 0 H ASN A 40 7.131 0.045 -6.679 1.00 0.00 H new ATOM 0 HA ASN A 40 4.960 0.139 -7.139 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.435 0.115 -10.116 1.00 0.00 H new ATOM 0 HB3 ASN A 40 4.241 1.008 -9.195 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.878 3.384 -7.982 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.753 2.246 -7.231 1.00 0.00 H new ATOM 644 N ASN A 41 4.919 -2.473 -7.275 1.00 0.00 N ATOM 645 CA ASN A 41 4.464 -3.849 -7.442 1.00 0.00 C ATOM 646 C ASN A 41 2.941 -3.912 -7.521 1.00 0.00 C ATOM 647 O ASN A 41 2.369 -4.020 -8.606 1.00 0.00 O ATOM 648 CB ASN A 41 4.962 -4.717 -6.284 1.00 0.00 C ATOM 649 CG ASN A 41 6.081 -5.650 -6.701 1.00 0.00 C ATOM 650 OD1 ASN A 41 6.201 -6.009 -7.874 1.00 0.00 O ATOM 651 ND2 ASN A 41 6.907 -6.049 -5.742 1.00 0.00 N ATOM 0 H ASN A 41 5.133 -2.213 -6.312 1.00 0.00 H new ATOM 0 HA ASN A 41 4.875 -4.231 -8.376 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.311 -4.074 -5.476 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.132 -5.303 -5.890 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.679 -6.678 -5.963 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.770 -5.727 -4.784 1.00 0.00 H new ATOM 658 N LYS A 42 2.290 -3.843 -6.365 1.00 0.00 N ATOM 659 CA LYS A 42 0.835 -3.890 -6.302 1.00 0.00 C ATOM 660 C LYS A 42 0.349 -3.778 -4.860 1.00 0.00 C ATOM 661 O LYS A 42 0.977 -4.304 -3.941 1.00 0.00 O ATOM 662 CB LYS A 42 0.319 -5.189 -6.926 1.00 0.00 C ATOM 663 CG LYS A 42 -1.157 -5.442 -6.669 1.00 0.00 C ATOM 664 CD LYS A 42 -1.753 -6.369 -7.715 1.00 0.00 C ATOM 665 CE LYS A 42 -3.120 -5.884 -8.176 1.00 0.00 C ATOM 666 NZ LYS A 42 -3.459 -6.392 -9.534 1.00 0.00 N ATOM 0 H LYS A 42 2.748 -3.754 -5.458 1.00 0.00 H new ATOM 0 HA LYS A 42 0.444 -3.043 -6.865 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.492 -5.160 -8.002 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.896 -6.026 -6.533 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.285 -5.879 -5.679 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.696 -4.494 -6.672 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.081 -6.433 -8.571 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.842 -7.374 -7.303 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.880 -6.210 -7.466 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.136 -4.794 -8.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.397 -6.040 -9.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.748 -6.060 -10.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.469 -7.432 -9.523 1.00 0.00 H new ATOM 680 N CYS A 43 -0.772 -3.091 -4.670 1.00 0.00 N ATOM 681 CA CYS A 43 -1.342 -2.911 -3.340 1.00 0.00 C ATOM 682 C CYS A 43 -2.850 -2.695 -3.419 1.00 0.00 C ATOM 683 O CYS A 43 -3.409 -2.528 -4.504 1.00 0.00 O ATOM 684 CB CYS A 43 -0.682 -1.725 -2.636 1.00 0.00 C ATOM 685 SG CYS A 43 0.572 -2.192 -1.421 1.00 0.00 S ATOM 0 H CYS A 43 -1.304 -2.650 -5.420 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.152 -3.817 -2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.223 -1.080 -3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.453 -1.137 -2.139 1.00 0.00 H new ATOM 0 HG CYS A 43 1.733 -1.752 -1.805 1.00 0.00 H new ATOM 691 N THR A 44 -3.506 -2.701 -2.263 1.00 0.00 N ATOM 692 CA THR A 44 -4.949 -2.509 -2.201 1.00 0.00 C ATOM 693 C THR A 44 -5.382 -2.036 -0.819 1.00 0.00 C ATOM 694 O THR A 44 -4.746 -2.356 0.186 1.00 0.00 O ATOM 695 CB THR A 44 -5.704 -3.807 -2.548 1.00 0.00 C ATOM 696 OG1 THR A 44 -4.771 -4.866 -2.791 1.00 0.00 O ATOM 697 CG2 THR A 44 -6.585 -3.611 -3.772 1.00 0.00 C ATOM 0 H THR A 44 -3.060 -2.837 -1.356 1.00 0.00 H new ATOM 0 HA THR A 44 -5.198 -1.745 -2.937 1.00 0.00 H new ATOM 0 HB THR A 44 -6.339 -4.069 -1.702 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.258 -5.688 -3.009 1.00 0.00 H new ATOM 0 HG21 THR A 44 -7.107 -4.541 -3.997 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.313 -2.824 -3.574 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.967 -3.327 -4.624 1.00 0.00 H new ATOM 705 N VAL A 45 -6.470 -1.274 -0.773 1.00 0.00 N ATOM 706 CA VAL A 45 -6.991 -0.759 0.487 1.00 0.00 C ATOM 707 C VAL A 45 -8.507 -0.613 0.438 1.00 0.00 C ATOM 708 O VAL A 45 -9.064 -0.152 -0.558 1.00 0.00 O ATOM 709 CB VAL A 45 -6.365 0.605 0.837 1.00 0.00 C ATOM 710 CG1 VAL A 45 -6.971 1.157 2.119 1.00 0.00 C ATOM 711 CG2 VAL A 45 -4.854 0.482 0.961 1.00 0.00 C ATOM 0 H VAL A 45 -7.008 -1.000 -1.595 1.00 0.00 H new ATOM 0 HA VAL A 45 -6.725 -1.482 1.258 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.584 1.304 0.030 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -6.517 2.121 2.351 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -8.046 1.284 1.988 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.785 0.462 2.938 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.429 1.455 1.208 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.610 -0.231 1.748 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.438 0.134 0.015 1.00 0.00 H new ATOM 721 N ASP A 46 -9.169 -1.007 1.520 1.00 0.00 N ATOM 722 CA ASP A 46 -10.623 -0.919 1.601 1.00 0.00 C ATOM 723 C ASP A 46 -11.050 -0.100 2.816 1.00 0.00 C ATOM 724 O ASP A 46 -10.290 0.054 3.773 1.00 0.00 O ATOM 725 CB ASP A 46 -11.237 -2.317 1.671 1.00 0.00 C ATOM 726 CG ASP A 46 -12.630 -2.369 1.077 1.00 0.00 C ATOM 727 OD1 ASP A 46 -13.547 -1.752 1.660 1.00 0.00 O ATOM 728 OD2 ASP A 46 -12.806 -3.025 0.029 1.00 0.00 O ATOM 0 H ASP A 46 -8.723 -1.390 2.353 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.983 -0.418 0.702 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.593 -3.020 1.142 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.277 -2.641 2.711 1.00 0.00 H new ATOM 733 N THR A 47 -12.272 0.421 2.771 1.00 0.00 N ATOM 734 CA THR A 47 -12.801 1.226 3.866 1.00 0.00 C ATOM 735 C THR A 47 -13.597 0.368 4.843 1.00 0.00 C ATOM 736 O THR A 47 -13.983 0.831 5.917 1.00 0.00 O ATOM 737 CB THR A 47 -13.701 2.362 3.345 1.00 0.00 C ATOM 738 OG1 THR A 47 -14.870 1.815 2.724 1.00 0.00 O ATOM 739 CG2 THR A 47 -12.951 3.232 2.348 1.00 0.00 C ATOM 0 H THR A 47 -12.914 0.300 1.988 1.00 0.00 H new ATOM 0 HA THR A 47 -11.945 1.660 4.382 1.00 0.00 H new ATOM 0 HB THR A 47 -13.996 2.980 4.193 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.641 1.482 1.831 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.607 4.027 1.994 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.078 3.670 2.832 1.00 0.00 H new ATOM 0 HG23 THR A 47 -12.630 2.623 1.503 1.00 0.00 H new ATOM 747 N TYR A 48 -13.839 -0.881 4.464 1.00 0.00 N ATOM 748 CA TYR A 48 -14.592 -1.803 5.307 1.00 0.00 C ATOM 749 C TYR A 48 -14.014 -1.847 6.719 1.00 0.00 C ATOM 750 O TYR A 48 -14.716 -1.593 7.696 1.00 0.00 O ATOM 751 CB TYR A 48 -14.585 -3.206 4.697 1.00 0.00 C ATOM 752 CG TYR A 48 -15.053 -4.283 5.651 1.00 0.00 C ATOM 753 CD1 TYR A 48 -16.139 -4.071 6.491 1.00 0.00 C ATOM 754 CD2 TYR A 48 -14.407 -5.511 5.711 1.00 0.00 C ATOM 755 CE1 TYR A 48 -16.568 -5.051 7.364 1.00 0.00 C ATOM 756 CE2 TYR A 48 -14.831 -6.499 6.581 1.00 0.00 C ATOM 757 CZ TYR A 48 -15.912 -6.264 7.404 1.00 0.00 C ATOM 758 OH TYR A 48 -16.338 -7.243 8.271 1.00 0.00 O ATOM 0 H TYR A 48 -13.525 -1.279 3.579 1.00 0.00 H new ATOM 0 HA TYR A 48 -15.620 -1.444 5.366 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -15.223 -3.212 3.814 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -13.575 -3.443 4.362 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -16.657 -3.124 6.461 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -13.560 -5.697 5.068 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -17.413 -4.869 8.012 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -14.318 -7.449 6.616 1.00 0.00 H new ATOM 0 HH TYR A 48 -15.770 -8.036 8.174 1.00 0.00 H new ATOM 768 N ASN A 49 -12.729 -2.170 6.814 1.00 0.00 N ATOM 769 CA ASN A 49 -12.054 -2.247 8.106 1.00 0.00 C ATOM 770 C ASN A 49 -10.567 -1.935 7.962 1.00 0.00 C ATOM 771 O ASN A 49 -9.726 -2.563 8.604 1.00 0.00 O ATOM 772 CB ASN A 49 -12.238 -3.636 8.718 1.00 0.00 C ATOM 773 CG ASN A 49 -12.158 -3.615 10.233 1.00 0.00 C ATOM 774 OD1 ASN A 49 -13.061 -3.118 10.906 1.00 0.00 O ATOM 775 ND2 ASN A 49 -11.074 -4.157 10.776 1.00 0.00 N ATOM 0 H ASN A 49 -12.134 -2.383 6.013 1.00 0.00 H new ATOM 0 HA ASN A 49 -12.501 -1.504 8.767 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -13.204 -4.039 8.413 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -11.474 -4.307 8.326 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -10.965 -4.173 11.790 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -10.350 -4.558 10.179 1.00 0.00 H new ATOM 782 N ASN A 50 -10.252 -0.959 7.116 1.00 0.00 N ATOM 783 CA ASN A 50 -8.867 -0.563 6.888 1.00 0.00 C ATOM 784 C ASN A 50 -8.000 -1.776 6.566 1.00 0.00 C ATOM 785 O ASN A 50 -7.004 -2.037 7.240 1.00 0.00 O ATOM 786 CB ASN A 50 -8.313 0.161 8.117 1.00 0.00 C ATOM 787 CG ASN A 50 -7.284 1.214 7.752 1.00 0.00 C ATOM 788 OD1 ASN A 50 -7.432 2.387 8.092 1.00 0.00 O ATOM 789 ND2 ASN A 50 -6.232 0.796 7.057 1.00 0.00 N ATOM 0 H ASN A 50 -10.937 -0.428 6.578 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.845 0.114 6.034 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -9.134 0.631 8.659 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -7.861 -0.567 8.791 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -5.506 1.458 6.784 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -6.151 -0.187 6.797 1.00 0.00 H new ATOM 796 N ALA A 51 -8.387 -2.514 5.530 1.00 0.00 N ATOM 797 CA ALA A 51 -7.644 -3.698 5.116 1.00 0.00 C ATOM 798 C ALA A 51 -6.545 -3.337 4.124 1.00 0.00 C ATOM 799 O ALA A 51 -6.820 -3.000 2.972 1.00 0.00 O ATOM 800 CB ALA A 51 -8.587 -4.728 4.512 1.00 0.00 C ATOM 0 H ALA A 51 -9.210 -2.313 4.963 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.172 -4.128 5.999 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.019 -5.607 4.207 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.333 -5.017 5.253 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -9.086 -4.299 3.643 1.00 0.00 H new ATOM 806 N VAL A 52 -5.297 -3.409 4.577 1.00 0.00 N ATOM 807 CA VAL A 52 -4.155 -3.090 3.728 1.00 0.00 C ATOM 808 C VAL A 52 -3.464 -4.357 3.239 1.00 0.00 C ATOM 809 O VAL A 52 -2.872 -5.097 4.025 1.00 0.00 O ATOM 810 CB VAL A 52 -3.130 -2.213 4.471 1.00 0.00 C ATOM 811 CG1 VAL A 52 -2.045 -1.736 3.519 1.00 0.00 C ATOM 812 CG2 VAL A 52 -3.823 -1.034 5.138 1.00 0.00 C ATOM 0 H VAL A 52 -5.051 -3.686 5.528 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.542 -2.537 2.872 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.658 -2.815 5.248 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.330 -1.118 4.062 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.530 -2.597 3.093 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.496 -1.150 2.718 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.084 -0.425 5.659 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.323 -0.430 4.381 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.559 -1.402 5.853 1.00 0.00 H new ATOM 822 N ASP A 53 -3.540 -4.601 1.935 1.00 0.00 N ATOM 823 CA ASP A 53 -2.920 -5.779 1.339 1.00 0.00 C ATOM 824 C ASP A 53 -1.670 -5.396 0.555 1.00 0.00 C ATOM 825 O ASP A 53 -1.322 -4.217 0.457 1.00 0.00 O ATOM 826 CB ASP A 53 -3.913 -6.495 0.421 1.00 0.00 C ATOM 827 CG ASP A 53 -5.081 -7.089 1.184 1.00 0.00 C ATOM 828 OD1 ASP A 53 -4.930 -8.201 1.731 1.00 0.00 O ATOM 829 OD2 ASP A 53 -6.147 -6.440 1.234 1.00 0.00 O ATOM 0 H ASP A 53 -4.025 -3.998 1.270 1.00 0.00 H new ATOM 0 HA ASP A 53 -2.630 -6.454 2.144 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.288 -5.792 -0.323 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.396 -7.287 -0.121 1.00 0.00 H new ATOM 834 N CYS A 54 -0.997 -6.397 -0.001 1.00 0.00 N ATOM 835 CA CYS A 54 0.218 -6.166 -0.775 1.00 0.00 C ATOM 836 C CYS A 54 0.284 -7.102 -1.977 1.00 0.00 C ATOM 837 O CYS A 54 -0.586 -7.955 -2.160 1.00 0.00 O ATOM 838 CB CYS A 54 1.453 -6.358 0.105 1.00 0.00 C ATOM 839 SG CYS A 54 2.682 -5.040 -0.047 1.00 0.00 S ATOM 0 H CYS A 54 -1.272 -7.377 0.070 1.00 0.00 H new ATOM 0 HA CYS A 54 0.197 -5.139 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.137 -6.427 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.922 -7.308 -0.149 1.00 0.00 H new ATOM 0 HG CYS A 54 2.317 -4.021 0.673 1.00 0.00 H new ATOM 845 N ASP A 55 1.319 -6.938 -2.794 1.00 0.00 N ATOM 846 CA ASP A 55 1.498 -7.768 -3.978 1.00 0.00 C ATOM 847 C ASP A 55 1.895 -9.189 -3.591 1.00 0.00 C ATOM 848 O ASP A 55 1.215 -9.840 -2.796 1.00 0.00 O ATOM 849 CB ASP A 55 2.560 -7.161 -4.897 1.00 0.00 C ATOM 850 CG ASP A 55 2.653 -7.881 -6.228 1.00 0.00 C ATOM 851 OD1 ASP A 55 1.662 -8.529 -6.624 1.00 0.00 O ATOM 852 OD2 ASP A 55 3.718 -7.795 -6.874 1.00 0.00 O ATOM 0 H ASP A 55 2.047 -6.237 -2.657 1.00 0.00 H new ATOM 0 HA ASP A 55 0.548 -7.808 -4.510 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.328 -6.110 -5.071 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.529 -7.196 -4.400 1.00 0.00 H new TER 857 ASP A 55