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 37 THR OG1 : rot 180:sc= 0.00445 USER MOD Set 1.2: A 41 ASN :FLIP amide:sc= -0.771 F(o=-1.5,f=-0.77) USER MOD Single : A 1 ALA N :NH3+ 168:sc= -0.0395 (180deg=-0.289) USER MOD Single : A 2 LYS NZ :NH3+ 151:sc= -0.0811 (180deg=-0.497) USER MOD Single : A 3 TYR OH : rot 150:sc= -0.961 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.836 K(o=-0.84,f=-3.9) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc=-0.00159 USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= 0.433 (180deg=0.406) USER MOD Single : A 18 ASN : amide:sc= -0.813 K(o=-0.81,f=-6.6!) 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+ -155:sc= -0.201 (180deg=-0.759) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc=-0.00933 X(o=-0.0093,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0.163 (180deg=0.163) USER MOD Single : A 35 LYS NZ :NH3+ -159:sc= -0.118 (180deg=-0.74) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0.158 X(o=0.16,f=-0.048) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0489 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= -0.072 K(o=-0.072,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.770 -0.166 0.210 1.00 71.34 N ATOM 2 CA ALA A 1 1.764 -0.199 -0.856 1.00 4.44 C ATOM 3 C ALA A 1 1.745 -1.538 -1.584 1.00 25.32 C ATOM 4 O ALA A 1 2.751 -1.961 -2.155 1.00 51.42 O ATOM 5 CB ALA A 1 3.150 0.079 -0.292 1.00 63.34 C ATOM 0 H1 ALA A 1 0.937 0.663 0.815 1.00 71.34 H new ATOM 0 H2 ALA A 1 -0.182 -0.106 -0.205 1.00 71.34 H new ATOM 0 H3 ALA A 1 0.845 -1.032 0.781 1.00 71.34 H new ATOM 0 HA ALA A 1 1.514 0.579 -1.577 1.00 4.44 H new ATOM 0 HB1 ALA A 1 3.883 0.051 -1.098 1.00 63.34 H new ATOM 0 HB2 ALA A 1 3.162 1.063 0.176 1.00 63.34 H new ATOM 0 HB3 ALA A 1 3.399 -0.679 0.451 1.00 63.34 H new ATOM 11 N LYS A 2 0.596 -2.204 -1.559 1.00 54.40 N ATOM 12 CA LYS A 2 0.445 -3.496 -2.217 1.00 54.11 C ATOM 13 C LYS A 2 -0.797 -3.513 -3.103 1.00 62.43 C ATOM 14 O LYS A 2 -1.914 -3.307 -2.628 1.00 23.12 O ATOM 15 CB LYS A 2 0.357 -4.614 -1.176 1.00 71.32 C ATOM 16 CG LYS A 2 1.712 -5.126 -0.718 1.00 35.21 C ATOM 17 CD LYS A 2 1.660 -6.604 -0.369 1.00 64.34 C ATOM 18 CE LYS A 2 2.302 -7.455 -1.454 1.00 62.35 C ATOM 19 NZ LYS A 2 3.756 -7.167 -1.598 1.00 40.23 N ATOM 0 H LYS A 2 -0.246 -1.870 -1.089 1.00 54.40 H new ATOM 0 HA LYS A 2 1.320 -3.661 -2.845 1.00 54.11 H new ATOM 0 HB2 LYS A 2 -0.196 -4.250 -0.310 1.00 71.32 H new ATOM 0 HB3 LYS A 2 -0.214 -5.444 -1.593 1.00 71.32 H new ATOM 0 HG2 LYS A 2 2.449 -4.963 -1.505 1.00 35.21 H new ATOM 0 HG3 LYS A 2 2.042 -4.557 0.151 1.00 35.21 H new ATOM 0 HD2 LYS A 2 2.172 -6.774 0.578 1.00 64.34 H new ATOM 0 HD3 LYS A 2 0.623 -6.910 -0.231 1.00 64.34 H new ATOM 0 HE2 LYS A 2 2.163 -8.510 -1.218 1.00 62.35 H new ATOM 0 HE3 LYS A 2 1.800 -7.272 -2.404 1.00 62.35 H new ATOM 0 HZ1 LYS A 2 4.247 -8.019 -1.936 1.00 40.23 H new ATOM 0 HZ2 LYS A 2 3.891 -6.396 -2.282 1.00 40.23 H new ATOM 0 HZ3 LYS A 2 4.147 -6.885 -0.677 1.00 40.23 H new ATOM 33 N TYR A 3 -0.594 -3.762 -4.392 1.00 74.23 N ATOM 34 CA TYR A 3 -1.697 -3.806 -5.345 1.00 15.32 C ATOM 35 C TYR A 3 -1.832 -5.196 -5.959 1.00 52.31 C ATOM 36 O TYR A 3 -0.848 -5.794 -6.395 1.00 40.34 O ATOM 37 CB TYR A 3 -1.488 -2.767 -6.448 1.00 10.34 C ATOM 38 CG TYR A 3 -1.622 -1.339 -5.968 1.00 30.12 C ATOM 39 CD1 TYR A 3 -2.835 -0.857 -5.492 1.00 51.40 C ATOM 40 CD2 TYR A 3 -0.536 -0.473 -5.991 1.00 53.41 C ATOM 41 CE1 TYR A 3 -2.963 0.447 -5.053 1.00 43.23 C ATOM 42 CE2 TYR A 3 -0.654 0.832 -5.553 1.00 52.20 C ATOM 43 CZ TYR A 3 -1.869 1.287 -5.085 1.00 53.43 C ATOM 44 OH TYR A 3 -1.991 2.587 -4.649 1.00 72.13 O ATOM 0 H TYR A 3 0.324 -3.936 -4.801 1.00 74.23 H new ATOM 0 HA TYR A 3 -2.617 -3.575 -4.808 1.00 15.32 H new ATOM 0 HB2 TYR A 3 -0.498 -2.904 -6.882 1.00 10.34 H new ATOM 0 HB3 TYR A 3 -2.212 -2.943 -7.244 1.00 10.34 H new ATOM 0 HD1 TYR A 3 -3.693 -1.513 -5.465 1.00 51.40 H new ATOM 0 HD2 TYR A 3 0.417 -0.826 -6.357 1.00 53.41 H new ATOM 0 HE1 TYR A 3 -3.913 0.806 -4.687 1.00 43.23 H new ATOM 0 HE2 TYR A 3 0.200 1.492 -5.577 1.00 52.20 H new ATOM 0 HH TYR A 3 -1.134 2.892 -4.285 1.00 72.13 H new ATOM 54 N THR A 4 -3.060 -5.705 -5.991 1.00 22.24 N ATOM 55 CA THR A 4 -3.326 -7.024 -6.550 1.00 63.33 C ATOM 56 C THR A 4 -3.848 -6.920 -7.979 1.00 22.43 C ATOM 57 O THR A 4 -4.786 -6.174 -8.254 1.00 43.54 O ATOM 58 CB THR A 4 -4.347 -7.801 -5.698 1.00 1.02 C ATOM 59 OG1 THR A 4 -4.573 -9.096 -6.264 1.00 74.52 O ATOM 60 CG2 THR A 4 -5.663 -7.044 -5.608 1.00 34.15 C ATOM 0 H THR A 4 -3.886 -5.223 -5.636 1.00 22.24 H new ATOM 0 HA THR A 4 -2.379 -7.564 -6.550 1.00 63.33 H new ATOM 0 HB THR A 4 -3.940 -7.911 -4.693 1.00 1.02 H new ATOM 0 HG1 THR A 4 -5.222 -9.584 -5.715 1.00 74.52 H new ATOM 0 HG21 THR A 4 -6.369 -7.612 -5.002 1.00 34.15 H new ATOM 0 HG22 THR A 4 -5.492 -6.070 -5.149 1.00 34.15 H new ATOM 0 HG23 THR A 4 -6.073 -6.907 -6.609 1.00 34.15 H new ATOM 68 N GLY A 5 -3.234 -7.676 -8.885 1.00 12.22 N ATOM 69 CA GLY A 5 -3.652 -7.654 -10.274 1.00 41.15 C ATOM 70 C GLY A 5 -3.653 -9.034 -10.901 1.00 75.12 C ATOM 71 O GLY A 5 -3.034 -9.962 -10.380 1.00 51.11 O ATOM 0 H GLY A 5 -2.455 -8.303 -8.681 1.00 12.22 H new ATOM 0 HA2 GLY A 5 -4.652 -7.226 -10.342 1.00 41.15 H new ATOM 0 HA3 GLY A 5 -2.987 -7.002 -10.840 1.00 41.15 H new ATOM 75 N LYS A 6 -4.353 -9.172 -12.022 1.00 63.25 N ATOM 76 CA LYS A 6 -4.434 -10.449 -12.722 1.00 2.01 C ATOM 77 C LYS A 6 -3.794 -10.354 -14.103 1.00 73.15 C ATOM 78 O LYS A 6 -3.894 -9.328 -14.776 1.00 55.51 O ATOM 79 CB LYS A 6 -5.893 -10.890 -12.853 1.00 72.31 C ATOM 80 CG LYS A 6 -6.572 -11.152 -11.520 1.00 24.34 C ATOM 81 CD LYS A 6 -7.715 -10.182 -11.276 1.00 35.22 C ATOM 82 CE LYS A 6 -8.949 -10.561 -12.082 1.00 4.51 C ATOM 83 NZ LYS A 6 -10.186 -10.524 -11.253 1.00 45.15 N ATOM 0 H LYS A 6 -4.873 -8.415 -12.466 1.00 63.25 H new ATOM 0 HA LYS A 6 -3.888 -11.190 -12.139 1.00 2.01 H new ATOM 0 HB2 LYS A 6 -6.449 -10.121 -13.389 1.00 72.31 H new ATOM 0 HB3 LYS A 6 -5.937 -11.796 -13.458 1.00 72.31 H new ATOM 0 HG2 LYS A 6 -6.950 -12.174 -11.498 1.00 24.34 H new ATOM 0 HG3 LYS A 6 -5.842 -11.065 -10.715 1.00 24.34 H new ATOM 0 HD2 LYS A 6 -7.962 -10.169 -10.214 1.00 35.22 H new ATOM 0 HD3 LYS A 6 -7.401 -9.173 -11.543 1.00 35.22 H new ATOM 0 HE2 LYS A 6 -9.056 -9.878 -12.925 1.00 4.51 H new ATOM 0 HE3 LYS A 6 -8.819 -11.561 -12.496 1.00 4.51 H new ATOM 0 HZ1 LYS A 6 -11.004 -10.788 -11.838 1.00 45.15 H new ATOM 0 HZ2 LYS A 6 -10.095 -11.194 -10.463 1.00 45.15 H new ATOM 0 HZ3 LYS A 6 -10.324 -9.564 -10.878 1.00 45.15 H new ATOM 97 N CYS A 7 -3.138 -11.431 -14.522 1.00 30.11 N ATOM 98 CA CYS A 7 -2.483 -11.470 -15.824 1.00 21.33 C ATOM 99 C CYS A 7 -2.989 -12.648 -16.652 1.00 3.01 C ATOM 100 O CYS A 7 -3.532 -13.613 -16.113 1.00 65.44 O ATOM 101 CB CYS A 7 -0.966 -11.568 -15.652 1.00 2.22 C ATOM 102 SG CYS A 7 -0.361 -13.255 -15.328 1.00 71.40 S ATOM 0 H CYS A 7 -3.046 -12.289 -13.978 1.00 30.11 H new ATOM 0 HA CYS A 7 -2.723 -10.547 -16.352 1.00 21.33 H new ATOM 0 HB2 CYS A 7 -0.484 -11.187 -16.552 1.00 2.22 H new ATOM 0 HB3 CYS A 7 -0.662 -10.920 -14.830 1.00 2.22 H new ATOM 107 N THR A 8 -2.807 -12.562 -17.966 1.00 45.21 N ATOM 108 CA THR A 8 -3.244 -13.618 -18.869 1.00 74.43 C ATOM 109 C THR A 8 -2.057 -14.273 -19.566 1.00 32.20 C ATOM 110 O THR A 8 -1.080 -13.607 -19.909 1.00 54.14 O ATOM 111 CB THR A 8 -4.217 -13.079 -19.935 1.00 60.11 C ATOM 112 OG1 THR A 8 -4.099 -11.655 -20.030 1.00 61.24 O ATOM 113 CG2 THR A 8 -5.652 -13.452 -19.596 1.00 73.54 C ATOM 0 H THR A 8 -2.359 -11.771 -18.428 1.00 45.21 H new ATOM 0 HA THR A 8 -3.759 -14.361 -18.260 1.00 74.43 H new ATOM 0 HB THR A 8 -3.958 -13.530 -20.893 1.00 60.11 H new ATOM 0 HG1 THR A 8 -4.719 -11.320 -20.711 1.00 61.24 H new ATOM 0 HG21 THR A 8 -6.321 -13.061 -20.363 1.00 73.54 H new ATOM 0 HG22 THR A 8 -5.745 -14.537 -19.553 1.00 73.54 H new ATOM 0 HG23 THR A 8 -5.920 -13.026 -18.629 1.00 73.54 H new ATOM 121 N LYS A 9 -2.147 -15.583 -19.773 1.00 52.40 N ATOM 122 CA LYS A 9 -1.081 -16.329 -20.431 1.00 53.31 C ATOM 123 C LYS A 9 -1.091 -16.079 -21.936 1.00 10.22 C ATOM 124 O LYS A 9 -0.077 -16.257 -22.611 1.00 11.03 O ATOM 125 CB LYS A 9 -1.231 -17.826 -20.151 1.00 43.20 C ATOM 126 CG LYS A 9 -2.328 -18.490 -20.964 1.00 71.23 C ATOM 127 CD LYS A 9 -2.374 -19.989 -20.720 1.00 24.22 C ATOM 128 CE LYS A 9 -1.080 -20.664 -21.149 1.00 44.51 C ATOM 129 NZ LYS A 9 -1.243 -22.137 -21.292 1.00 41.33 N ATOM 0 H LYS A 9 -2.948 -16.150 -19.494 1.00 52.40 H new ATOM 0 HA LYS A 9 -0.128 -15.984 -20.029 1.00 53.31 H new ATOM 0 HB2 LYS A 9 -0.284 -18.323 -20.361 1.00 43.20 H new ATOM 0 HB3 LYS A 9 -1.439 -17.970 -19.091 1.00 43.20 H new ATOM 0 HG2 LYS A 9 -3.291 -18.049 -20.706 1.00 71.23 H new ATOM 0 HG3 LYS A 9 -2.163 -18.298 -22.024 1.00 71.23 H new ATOM 0 HD2 LYS A 9 -2.552 -20.181 -19.662 1.00 24.22 H new ATOM 0 HD3 LYS A 9 -3.211 -20.422 -21.268 1.00 24.22 H new ATOM 0 HE2 LYS A 9 -0.747 -20.242 -22.097 1.00 44.51 H new ATOM 0 HE3 LYS A 9 -0.301 -20.454 -20.416 1.00 44.51 H new ATOM 0 HZ1 LYS A 9 -0.339 -22.559 -21.585 1.00 41.33 H new ATOM 0 HZ2 LYS A 9 -1.536 -22.544 -20.381 1.00 41.33 H new ATOM 0 HZ3 LYS A 9 -1.968 -22.338 -22.010 1.00 41.33 H new ATOM 143 N SER A 10 -2.242 -15.664 -22.455 1.00 12.12 N ATOM 144 CA SER A 10 -2.384 -15.392 -23.880 1.00 50.33 C ATOM 145 C SER A 10 -1.508 -14.214 -24.298 1.00 73.32 C ATOM 146 O SER A 10 -0.752 -14.300 -25.266 1.00 24.34 O ATOM 147 CB SER A 10 -3.846 -15.101 -24.223 1.00 15.15 C ATOM 148 OG SER A 10 -4.088 -15.266 -25.609 1.00 34.10 O ATOM 0 H SER A 10 -3.090 -15.509 -21.910 1.00 12.12 H new ATOM 0 HA SER A 10 -2.059 -16.277 -24.427 1.00 50.33 H new ATOM 0 HB2 SER A 10 -4.495 -15.768 -23.656 1.00 15.15 H new ATOM 0 HB3 SER A 10 -4.097 -14.083 -23.926 1.00 15.15 H new ATOM 0 HG SER A 10 -5.030 -15.076 -25.802 1.00 34.10 H new ATOM 154 N LYS A 11 -1.617 -13.114 -23.562 1.00 2.23 N ATOM 155 CA LYS A 11 -0.835 -11.918 -23.853 1.00 13.34 C ATOM 156 C LYS A 11 0.298 -11.750 -22.846 1.00 0.14 C ATOM 157 O LYS A 11 1.104 -10.827 -22.952 1.00 51.34 O ATOM 158 CB LYS A 11 -1.734 -10.679 -23.836 1.00 34.44 C ATOM 159 CG LYS A 11 -2.782 -10.674 -24.935 1.00 15.40 C ATOM 160 CD LYS A 11 -3.666 -9.440 -24.857 1.00 4.50 C ATOM 161 CE LYS A 11 -5.108 -9.762 -25.217 1.00 64.43 C ATOM 162 NZ LYS A 11 -6.039 -8.677 -24.803 1.00 51.11 N ATOM 0 H LYS A 11 -2.240 -13.025 -22.759 1.00 2.23 H new ATOM 0 HA LYS A 11 -0.401 -12.031 -24.846 1.00 13.34 H new ATOM 0 HB2 LYS A 11 -2.233 -10.616 -22.869 1.00 34.44 H new ATOM 0 HB3 LYS A 11 -1.113 -9.788 -23.933 1.00 34.44 H new ATOM 0 HG2 LYS A 11 -2.291 -10.710 -25.907 1.00 15.40 H new ATOM 0 HG3 LYS A 11 -3.398 -11.570 -24.856 1.00 15.40 H new ATOM 0 HD2 LYS A 11 -3.626 -9.026 -23.850 1.00 4.50 H new ATOM 0 HD3 LYS A 11 -3.284 -8.674 -25.532 1.00 4.50 H new ATOM 0 HE2 LYS A 11 -5.187 -9.918 -26.293 1.00 64.43 H new ATOM 0 HE3 LYS A 11 -5.402 -10.695 -24.737 1.00 64.43 H new ATOM 0 HZ1 LYS A 11 -7.012 -8.935 -25.066 1.00 51.11 H new ATOM 0 HZ2 LYS A 11 -5.982 -8.545 -23.773 1.00 51.11 H new ATOM 0 HZ3 LYS A 11 -5.774 -7.792 -25.280 1.00 51.11 H new ATOM 176 N ASN A 12 0.354 -12.650 -21.869 1.00 12.30 N ATOM 177 CA ASN A 12 1.389 -12.601 -20.843 1.00 65.23 C ATOM 178 C ASN A 12 1.487 -11.206 -20.234 1.00 13.11 C ATOM 179 O ASN A 12 2.571 -10.752 -19.870 1.00 13.42 O ATOM 180 CB ASN A 12 2.741 -13.007 -21.434 1.00 61.13 C ATOM 181 CG ASN A 12 3.782 -13.278 -20.365 1.00 33.10 C ATOM 182 OD1 ASN A 12 3.540 -13.057 -19.178 1.00 65.11 O ATOM 183 ND2 ASN A 12 4.947 -13.759 -20.782 1.00 60.31 N ATOM 0 H ASN A 12 -0.305 -13.422 -21.767 1.00 12.30 H new ATOM 0 HA ASN A 12 1.118 -13.304 -20.055 1.00 65.23 H new ATOM 0 HB2 ASN A 12 2.613 -13.899 -22.047 1.00 61.13 H new ATOM 0 HB3 ASN A 12 3.099 -12.216 -22.093 1.00 61.13 H new ATOM 0 HD21 ASN A 12 5.686 -13.961 -20.108 1.00 60.31 H new ATOM 0 HD22 ASN A 12 5.103 -13.927 -21.776 1.00 60.31 H new ATOM 190 N GLU A 13 0.346 -10.532 -20.126 1.00 73.22 N ATOM 191 CA GLU A 13 0.303 -9.189 -19.561 1.00 40.30 C ATOM 192 C GLU A 13 -0.509 -9.167 -18.269 1.00 72.33 C ATOM 193 O GLU A 13 -1.483 -9.907 -18.122 1.00 42.34 O ATOM 194 CB GLU A 13 -0.296 -8.206 -20.569 1.00 70.03 C ATOM 195 CG GLU A 13 -0.588 -6.835 -19.983 1.00 43.23 C ATOM 196 CD GLU A 13 -0.615 -5.744 -21.036 1.00 61.14 C ATOM 197 OE1 GLU A 13 -1.318 -5.918 -22.054 1.00 24.23 O ATOM 198 OE2 GLU A 13 0.067 -4.716 -20.842 1.00 41.14 O ATOM 0 H GLU A 13 -0.560 -10.894 -20.422 1.00 73.22 H new ATOM 0 HA GLU A 13 1.325 -8.887 -19.333 1.00 40.30 H new ATOM 0 HB2 GLU A 13 0.392 -8.094 -21.407 1.00 70.03 H new ATOM 0 HB3 GLU A 13 -1.220 -8.625 -20.968 1.00 70.03 H new ATOM 0 HG2 GLU A 13 -1.548 -6.861 -19.468 1.00 43.23 H new ATOM 0 HG3 GLU A 13 0.168 -6.595 -19.236 1.00 43.23 H new ATOM 205 N CYS A 14 -0.101 -8.315 -17.335 1.00 53.00 N ATOM 206 CA CYS A 14 -0.789 -8.196 -16.055 1.00 23.42 C ATOM 207 C CYS A 14 -1.561 -6.883 -15.971 1.00 44.35 C ATOM 208 O CYS A 14 -1.233 -5.913 -16.655 1.00 54.44 O ATOM 209 CB CYS A 14 0.215 -8.285 -14.903 1.00 52.03 C ATOM 210 SG CYS A 14 -0.553 -8.448 -13.259 1.00 44.12 S ATOM 0 H CYS A 14 0.703 -7.696 -17.440 1.00 53.00 H new ATOM 0 HA CYS A 14 -1.499 -9.019 -15.975 1.00 23.42 H new ATOM 0 HB2 CYS A 14 0.871 -9.139 -15.072 1.00 52.03 H new ATOM 0 HB3 CYS A 14 0.843 -7.394 -14.912 1.00 52.03 H new ATOM 215 N LYS A 15 -2.587 -6.859 -15.128 1.00 52.33 N ATOM 216 CA LYS A 15 -3.406 -5.665 -14.953 1.00 20.13 C ATOM 217 C LYS A 15 -3.726 -5.437 -13.479 1.00 1.31 C ATOM 218 O LYS A 15 -4.181 -6.346 -12.784 1.00 42.04 O ATOM 219 CB LYS A 15 -4.704 -5.789 -15.754 1.00 22.50 C ATOM 220 CG LYS A 15 -5.711 -6.744 -15.136 1.00 12.51 C ATOM 221 CD LYS A 15 -6.728 -6.005 -14.281 1.00 45.45 C ATOM 222 CE LYS A 15 -7.992 -5.690 -15.066 1.00 44.55 C ATOM 223 NZ LYS A 15 -8.935 -6.841 -15.084 1.00 73.40 N ATOM 0 H LYS A 15 -2.872 -7.653 -14.555 1.00 52.33 H new ATOM 0 HA LYS A 15 -2.840 -4.809 -15.321 1.00 20.13 H new ATOM 0 HB2 LYS A 15 -5.160 -4.803 -15.846 1.00 22.50 H new ATOM 0 HB3 LYS A 15 -4.468 -6.126 -16.763 1.00 22.50 H new ATOM 0 HG2 LYS A 15 -6.227 -7.291 -15.925 1.00 12.51 H new ATOM 0 HG3 LYS A 15 -5.188 -7.481 -14.526 1.00 12.51 H new ATOM 0 HD2 LYS A 15 -6.981 -6.610 -13.410 1.00 45.45 H new ATOM 0 HD3 LYS A 15 -6.289 -5.079 -13.910 1.00 45.45 H new ATOM 0 HE2 LYS A 15 -8.486 -4.823 -14.627 1.00 44.55 H new ATOM 0 HE3 LYS A 15 -7.727 -5.422 -16.089 1.00 44.55 H new ATOM 0 HZ1 LYS A 15 -9.783 -6.586 -15.629 1.00 73.40 H new ATOM 0 HZ2 LYS A 15 -8.473 -7.661 -15.526 1.00 73.40 H new ATOM 0 HZ3 LYS A 15 -9.208 -7.081 -14.110 1.00 73.40 H new ATOM 237 N TYR A 16 -3.487 -4.218 -13.008 1.00 42.24 N ATOM 238 CA TYR A 16 -3.749 -3.871 -11.617 1.00 3.33 C ATOM 239 C TYR A 16 -4.152 -2.405 -11.487 1.00 41.04 C ATOM 240 O TYR A 16 -3.951 -1.610 -12.406 1.00 10.45 O ATOM 241 CB TYR A 16 -2.514 -4.149 -10.759 1.00 25.05 C ATOM 242 CG TYR A 16 -1.331 -3.268 -11.095 1.00 74.41 C ATOM 243 CD1 TYR A 16 -0.411 -3.647 -12.065 1.00 33.23 C ATOM 244 CD2 TYR A 16 -1.135 -2.057 -10.444 1.00 13.32 C ATOM 245 CE1 TYR A 16 0.670 -2.846 -12.375 1.00 25.04 C ATOM 246 CE2 TYR A 16 -0.057 -1.248 -10.748 1.00 72.34 C ATOM 247 CZ TYR A 16 0.843 -1.648 -11.714 1.00 41.40 C ATOM 248 OH TYR A 16 1.919 -0.846 -12.021 1.00 13.00 O ATOM 0 H TYR A 16 -3.112 -3.454 -13.570 1.00 42.24 H new ATOM 0 HA TYR A 16 -4.575 -4.489 -11.265 1.00 3.33 H new ATOM 0 HB2 TYR A 16 -2.773 -4.010 -9.709 1.00 25.05 H new ATOM 0 HB3 TYR A 16 -2.225 -5.193 -10.881 1.00 25.05 H new ATOM 0 HD1 TYR A 16 -0.544 -4.584 -12.585 1.00 33.23 H new ATOM 0 HD2 TYR A 16 -1.838 -1.742 -9.687 1.00 13.32 H new ATOM 0 HE1 TYR A 16 1.376 -3.156 -13.131 1.00 25.04 H new ATOM 0 HE2 TYR A 16 0.080 -0.309 -10.233 1.00 72.34 H new ATOM 0 HH TYR A 16 1.894 -0.038 -11.466 1.00 13.00 H new ATOM 258 N LYS A 17 -4.722 -2.054 -10.340 1.00 21.14 N ATOM 259 CA LYS A 17 -5.153 -0.684 -10.086 1.00 23.41 C ATOM 260 C LYS A 17 -4.098 0.079 -9.291 1.00 52.32 C ATOM 261 O LYS A 17 -3.468 -0.471 -8.390 1.00 30.35 O ATOM 262 CB LYS A 17 -6.482 -0.678 -9.327 1.00 61.24 C ATOM 263 CG LYS A 17 -7.675 -0.312 -10.193 1.00 44.34 C ATOM 264 CD LYS A 17 -8.986 -0.537 -9.460 1.00 53.21 C ATOM 265 CE LYS A 17 -10.171 -0.500 -10.413 1.00 71.42 C ATOM 266 NZ LYS A 17 -10.948 0.764 -10.284 1.00 62.45 N ATOM 0 H LYS A 17 -4.897 -2.700 -9.570 1.00 21.14 H new ATOM 0 HA LYS A 17 -5.288 -0.188 -11.047 1.00 23.41 H new ATOM 0 HB2 LYS A 17 -6.647 -1.664 -8.893 1.00 61.24 H new ATOM 0 HB3 LYS A 17 -6.415 0.027 -8.499 1.00 61.24 H new ATOM 0 HG2 LYS A 17 -7.600 0.733 -10.494 1.00 44.34 H new ATOM 0 HG3 LYS A 17 -7.660 -0.908 -11.105 1.00 44.34 H new ATOM 0 HD2 LYS A 17 -8.958 -1.500 -8.950 1.00 53.21 H new ATOM 0 HD3 LYS A 17 -9.111 0.227 -8.693 1.00 53.21 H new ATOM 0 HE2 LYS A 17 -9.816 -0.605 -11.438 1.00 71.42 H new ATOM 0 HE3 LYS A 17 -10.824 -1.350 -10.213 1.00 71.42 H new ATOM 0 HZ1 LYS A 17 -11.684 0.795 -11.018 1.00 62.45 H new ATOM 0 HZ2 LYS A 17 -11.393 0.804 -9.345 1.00 62.45 H new ATOM 0 HZ3 LYS A 17 -10.310 1.577 -10.399 1.00 62.45 H new ATOM 280 N ASN A 18 -3.913 1.351 -9.631 1.00 71.35 N ATOM 281 CA ASN A 18 -2.935 2.190 -8.949 1.00 13.14 C ATOM 282 C ASN A 18 -3.598 3.008 -7.844 1.00 43.00 C ATOM 283 O ASN A 18 -4.794 2.870 -7.588 1.00 0.41 O ATOM 284 CB ASN A 18 -2.247 3.123 -9.947 1.00 54.20 C ATOM 285 CG ASN A 18 -3.220 4.080 -10.609 1.00 72.32 C ATOM 286 OD1 ASN A 18 -4.420 4.053 -10.333 1.00 5.35 O ATOM 287 ND2 ASN A 18 -2.706 4.931 -11.490 1.00 32.34 N ATOM 0 H ASN A 18 -4.428 1.823 -10.375 1.00 71.35 H new ATOM 0 HA ASN A 18 -2.187 1.539 -8.497 1.00 13.14 H new ATOM 0 HB2 ASN A 18 -1.473 3.693 -9.433 1.00 54.20 H new ATOM 0 HB3 ASN A 18 -1.749 2.528 -10.713 1.00 54.20 H new ATOM 0 HD21 ASN A 18 -3.312 5.597 -11.969 1.00 32.34 H new ATOM 0 HD22 ASN A 18 -1.705 4.918 -11.688 1.00 32.34 H new ATOM 294 N ASP A 19 -2.812 3.859 -7.194 1.00 0.31 N ATOM 295 CA ASP A 19 -3.322 4.701 -6.118 1.00 2.31 C ATOM 296 C ASP A 19 -4.340 5.706 -6.650 1.00 24.45 C ATOM 297 O ASP A 19 -5.206 6.175 -5.913 1.00 0.34 O ATOM 298 CB ASP A 19 -2.172 5.438 -5.429 1.00 62.23 C ATOM 299 CG ASP A 19 -1.763 6.695 -6.171 1.00 64.02 C ATOM 300 OD1 ASP A 19 -0.950 6.589 -7.113 1.00 41.42 O ATOM 301 OD2 ASP A 19 -2.255 7.785 -5.809 1.00 64.44 O ATOM 0 H ASP A 19 -1.820 3.984 -7.393 1.00 0.31 H new ATOM 0 HA ASP A 19 -3.818 4.058 -5.391 1.00 2.31 H new ATOM 0 HB2 ASP A 19 -2.469 5.699 -4.413 1.00 62.23 H new ATOM 0 HB3 ASP A 19 -1.313 4.771 -5.349 1.00 62.23 H new ATOM 306 N ALA A 20 -4.227 6.031 -7.933 1.00 73.12 N ATOM 307 CA ALA A 20 -5.138 6.979 -8.564 1.00 20.45 C ATOM 308 C ALA A 20 -6.508 6.351 -8.797 1.00 60.03 C ATOM 309 O ALA A 20 -7.476 7.046 -9.103 1.00 20.11 O ATOM 310 CB ALA A 20 -4.554 7.479 -9.876 1.00 65.23 C ATOM 0 H ALA A 20 -3.514 5.652 -8.556 1.00 73.12 H new ATOM 0 HA ALA A 20 -5.266 7.826 -7.890 1.00 20.45 H new ATOM 0 HB1 ALA A 20 -5.245 8.186 -10.336 1.00 65.23 H new ATOM 0 HB2 ALA A 20 -3.602 7.974 -9.685 1.00 65.23 H new ATOM 0 HB3 ALA A 20 -4.396 6.636 -10.549 1.00 65.23 H new ATOM 316 N GLY A 21 -6.582 5.031 -8.652 1.00 50.30 N ATOM 317 CA GLY A 21 -7.838 4.332 -8.852 1.00 50.31 C ATOM 318 C GLY A 21 -8.017 3.860 -10.281 1.00 73.22 C ATOM 319 O GLY A 21 -8.850 2.996 -10.558 1.00 25.31 O ATOM 0 H GLY A 21 -5.795 4.434 -8.400 1.00 50.30 H new ATOM 0 HA2 GLY A 21 -7.884 3.474 -8.181 1.00 50.31 H new ATOM 0 HA3 GLY A 21 -8.664 4.991 -8.584 1.00 50.31 H new ATOM 323 N LYS A 22 -7.236 4.429 -11.193 1.00 60.51 N ATOM 324 CA LYS A 22 -7.312 4.062 -12.602 1.00 64.42 C ATOM 325 C LYS A 22 -6.689 2.690 -12.841 1.00 71.33 C ATOM 326 O LYS A 22 -5.785 2.273 -12.117 1.00 10.00 O ATOM 327 CB LYS A 22 -6.604 5.111 -13.462 1.00 53.24 C ATOM 328 CG LYS A 22 -7.521 6.224 -13.941 1.00 31.41 C ATOM 329 CD LYS A 22 -6.846 7.090 -14.991 1.00 3.13 C ATOM 330 CE LYS A 22 -6.143 8.283 -14.361 1.00 20.13 C ATOM 331 NZ LYS A 22 -5.852 9.347 -15.361 1.00 62.01 N ATOM 0 H LYS A 22 -6.543 5.147 -10.981 1.00 60.51 H new ATOM 0 HA LYS A 22 -8.364 4.019 -12.884 1.00 64.42 H new ATOM 0 HB2 LYS A 22 -5.786 5.547 -12.889 1.00 53.24 H new ATOM 0 HB3 LYS A 22 -6.160 4.620 -14.328 1.00 53.24 H new ATOM 0 HG2 LYS A 22 -8.432 5.793 -14.355 1.00 31.41 H new ATOM 0 HG3 LYS A 22 -7.817 6.842 -13.094 1.00 31.41 H new ATOM 0 HD2 LYS A 22 -6.124 6.493 -15.547 1.00 3.13 H new ATOM 0 HD3 LYS A 22 -7.589 7.441 -15.707 1.00 3.13 H new ATOM 0 HE2 LYS A 22 -6.765 8.693 -13.566 1.00 20.13 H new ATOM 0 HE3 LYS A 22 -5.212 7.954 -13.900 1.00 20.13 H new ATOM 0 HZ1 LYS A 22 -5.373 10.142 -14.892 1.00 62.01 H new ATOM 0 HZ2 LYS A 22 -5.237 8.963 -16.107 1.00 62.01 H new ATOM 0 HZ3 LYS A 22 -6.742 9.680 -15.783 1.00 62.01 H new ATOM 345 N ASP A 23 -7.178 1.993 -13.862 1.00 4.33 N ATOM 346 CA ASP A 23 -6.667 0.669 -14.198 1.00 12.22 C ATOM 347 C ASP A 23 -5.369 0.773 -14.993 1.00 33.24 C ATOM 348 O ASP A 23 -5.296 1.488 -15.993 1.00 22.33 O ATOM 349 CB ASP A 23 -7.709 -0.114 -14.998 1.00 62.22 C ATOM 350 CG ASP A 23 -8.262 0.682 -16.163 1.00 74.05 C ATOM 351 OD1 ASP A 23 -7.546 0.829 -17.176 1.00 23.01 O ATOM 352 OD2 ASP A 23 -9.413 1.157 -16.063 1.00 44.45 O ATOM 0 H ASP A 23 -7.927 2.323 -14.471 1.00 4.33 H new ATOM 0 HA ASP A 23 -6.460 0.139 -13.268 1.00 12.22 H new ATOM 0 HB2 ASP A 23 -7.260 -1.034 -15.371 1.00 62.22 H new ATOM 0 HB3 ASP A 23 -8.527 -0.403 -14.338 1.00 62.22 H new ATOM 357 N THR A 24 -4.345 0.055 -14.541 1.00 14.13 N ATOM 358 CA THR A 24 -3.050 0.068 -15.208 1.00 23.24 C ATOM 359 C THR A 24 -2.617 -1.342 -15.595 1.00 40.42 C ATOM 360 O THR A 24 -2.626 -2.254 -14.769 1.00 33.13 O ATOM 361 CB THR A 24 -1.964 0.698 -14.315 1.00 14.42 C ATOM 362 OG1 THR A 24 -2.504 1.819 -13.606 1.00 1.34 O ATOM 363 CG2 THR A 24 -0.771 1.145 -15.146 1.00 74.55 C ATOM 0 H THR A 24 -4.388 -0.543 -13.716 1.00 14.13 H new ATOM 0 HA THR A 24 -3.165 0.671 -16.109 1.00 23.24 H new ATOM 0 HB THR A 24 -1.628 -0.056 -13.603 1.00 14.42 H new ATOM 0 HG1 THR A 24 -1.809 2.213 -13.039 1.00 1.34 H new ATOM 0 HG21 THR A 24 -0.018 1.586 -14.493 1.00 74.55 H new ATOM 0 HG22 THR A 24 -0.345 0.285 -15.662 1.00 74.55 H new ATOM 0 HG23 THR A 24 -1.094 1.884 -15.879 1.00 74.55 H new ATOM 371 N PHE A 25 -2.237 -1.513 -16.857 1.00 53.12 N ATOM 372 CA PHE A 25 -1.801 -2.812 -17.354 1.00 61.55 C ATOM 373 C PHE A 25 -0.311 -2.796 -17.685 1.00 74.02 C ATOM 374 O PHE A 25 0.177 -1.885 -18.354 1.00 55.42 O ATOM 375 CB PHE A 25 -2.606 -3.204 -18.595 1.00 50.03 C ATOM 376 CG PHE A 25 -3.953 -2.544 -18.669 1.00 11.32 C ATOM 377 CD1 PHE A 25 -4.093 -1.287 -19.234 1.00 51.53 C ATOM 378 CD2 PHE A 25 -5.079 -3.180 -18.173 1.00 34.32 C ATOM 379 CE1 PHE A 25 -5.331 -0.676 -19.302 1.00 74.54 C ATOM 380 CE2 PHE A 25 -6.320 -2.575 -18.239 1.00 34.35 C ATOM 381 CZ PHE A 25 -6.447 -1.322 -18.805 1.00 64.10 C ATOM 0 H PHE A 25 -2.222 -0.768 -17.554 1.00 53.12 H new ATOM 0 HA PHE A 25 -1.973 -3.549 -16.570 1.00 61.55 H new ATOM 0 HB2 PHE A 25 -2.034 -2.945 -19.486 1.00 50.03 H new ATOM 0 HB3 PHE A 25 -2.739 -4.286 -18.605 1.00 50.03 H new ATOM 0 HD1 PHE A 25 -3.225 -0.778 -19.626 1.00 51.53 H new ATOM 0 HD2 PHE A 25 -4.986 -4.160 -17.729 1.00 34.32 H new ATOM 0 HE1 PHE A 25 -5.426 0.305 -19.743 1.00 74.54 H new ATOM 0 HE2 PHE A 25 -7.190 -3.082 -17.848 1.00 34.35 H new ATOM 0 HZ PHE A 25 -7.416 -0.848 -18.859 1.00 64.10 H new ATOM 391 N ILE A 26 0.405 -3.810 -17.211 1.00 51.22 N ATOM 392 CA ILE A 26 1.838 -3.912 -17.457 1.00 21.54 C ATOM 393 C ILE A 26 2.219 -5.319 -17.906 1.00 44.35 C ATOM 394 O ILE A 26 1.742 -6.310 -17.355 1.00 32.34 O ATOM 395 CB ILE A 26 2.652 -3.549 -16.201 1.00 32.15 C ATOM 396 CG1 ILE A 26 4.117 -3.304 -16.568 1.00 73.43 C ATOM 397 CG2 ILE A 26 2.539 -4.652 -15.159 1.00 33.12 C ATOM 398 CD1 ILE A 26 4.787 -2.252 -15.713 1.00 53.00 C ATOM 0 H ILE A 26 0.017 -4.572 -16.655 1.00 51.22 H new ATOM 0 HA ILE A 26 2.074 -3.203 -18.250 1.00 21.54 H new ATOM 0 HB ILE A 26 2.245 -2.631 -15.776 1.00 32.15 H new ATOM 0 HG12 ILE A 26 4.668 -4.240 -16.476 1.00 73.43 H new ATOM 0 HG13 ILE A 26 4.175 -3.002 -17.614 1.00 73.43 H new ATOM 0 HG21 ILE A 26 3.120 -4.381 -14.277 1.00 33.12 H new ATOM 0 HG22 ILE A 26 1.494 -4.782 -14.879 1.00 33.12 H new ATOM 0 HG23 ILE A 26 2.923 -5.584 -15.573 1.00 33.12 H new ATOM 0 HD11 ILE A 26 5.823 -2.131 -16.030 1.00 53.00 H new ATOM 0 HD12 ILE A 26 4.261 -1.304 -15.824 1.00 53.00 H new ATOM 0 HD13 ILE A 26 4.761 -2.561 -14.668 1.00 53.00 H new ATOM 410 N LYS A 27 3.085 -5.398 -18.912 1.00 33.14 N ATOM 411 CA LYS A 27 3.534 -6.683 -19.435 1.00 44.52 C ATOM 412 C LYS A 27 4.378 -7.425 -18.404 1.00 35.42 C ATOM 413 O LYS A 27 5.038 -6.809 -17.567 1.00 33.45 O ATOM 414 CB LYS A 27 4.342 -6.479 -20.719 1.00 3.32 C ATOM 415 CG LYS A 27 5.159 -5.198 -20.727 1.00 12.14 C ATOM 416 CD LYS A 27 6.039 -5.090 -19.493 1.00 31.14 C ATOM 417 CE LYS A 27 7.106 -4.020 -19.661 1.00 42.41 C ATOM 418 NZ LYS A 27 7.987 -4.293 -20.830 1.00 72.44 N ATOM 0 H LYS A 27 3.489 -4.587 -19.381 1.00 33.14 H new ATOM 0 HA LYS A 27 2.653 -7.285 -19.658 1.00 44.52 H new ATOM 0 HB2 LYS A 27 5.012 -7.328 -20.855 1.00 3.32 H new ATOM 0 HB3 LYS A 27 3.661 -6.471 -21.570 1.00 3.32 H new ATOM 0 HG2 LYS A 27 5.780 -5.167 -21.622 1.00 12.14 H new ATOM 0 HG3 LYS A 27 4.490 -4.339 -20.774 1.00 12.14 H new ATOM 0 HD2 LYS A 27 5.423 -4.857 -18.625 1.00 31.14 H new ATOM 0 HD3 LYS A 27 6.514 -6.052 -19.298 1.00 31.14 H new ATOM 0 HE2 LYS A 27 6.629 -3.048 -19.785 1.00 42.41 H new ATOM 0 HE3 LYS A 27 7.711 -3.965 -18.756 1.00 42.41 H new ATOM 0 HZ1 LYS A 27 8.909 -3.834 -20.685 1.00 72.44 H new ATOM 0 HZ2 LYS A 27 8.123 -5.319 -20.930 1.00 72.44 H new ATOM 0 HZ3 LYS A 27 7.545 -3.917 -21.693 1.00 72.44 H new ATOM 432 N CYS A 28 4.352 -8.752 -18.470 1.00 62.35 N ATOM 433 CA CYS A 28 5.115 -9.580 -17.544 1.00 12.24 C ATOM 434 C CYS A 28 6.394 -10.093 -18.198 1.00 40.15 C ATOM 435 O CYS A 28 6.531 -10.109 -19.422 1.00 24.01 O ATOM 436 CB CYS A 28 4.266 -10.759 -17.063 1.00 43.13 C ATOM 437 SG CYS A 28 3.292 -10.412 -15.564 1.00 55.50 S ATOM 0 H CYS A 28 3.810 -9.277 -19.156 1.00 62.35 H new ATOM 0 HA CYS A 28 5.389 -8.964 -16.687 1.00 12.24 H new ATOM 0 HB2 CYS A 28 3.588 -11.055 -17.863 1.00 43.13 H new ATOM 0 HB3 CYS A 28 4.920 -11.609 -16.869 1.00 43.13 H new ATOM 442 N PRO A 29 7.354 -10.523 -17.366 1.00 14.23 N ATOM 443 CA PRO A 29 8.638 -11.045 -17.841 1.00 22.23 C ATOM 444 C PRO A 29 8.495 -12.397 -18.531 1.00 33.44 C ATOM 445 O PRO A 29 7.772 -13.275 -18.057 1.00 2.53 O ATOM 446 CB PRO A 29 9.461 -11.184 -16.557 1.00 71.24 C ATOM 447 CG PRO A 29 8.450 -11.347 -15.475 1.00 41.31 C ATOM 448 CD PRO A 29 7.258 -10.532 -15.896 1.00 61.53 C ATOM 0 HA PRO A 29 9.092 -10.393 -18.587 1.00 22.23 H new ATOM 0 HB2 PRO A 29 10.130 -12.043 -16.607 1.00 71.24 H new ATOM 0 HB3 PRO A 29 10.083 -10.305 -16.388 1.00 71.24 H new ATOM 0 HG2 PRO A 29 8.181 -12.395 -15.347 1.00 41.31 H new ATOM 0 HG3 PRO A 29 8.842 -11.000 -14.519 1.00 41.31 H new ATOM 0 HD2 PRO A 29 6.324 -10.981 -15.557 1.00 61.53 H new ATOM 0 HD3 PRO A 29 7.295 -9.523 -15.485 1.00 61.53 H new ATOM 456 N LYS A 30 9.188 -12.560 -19.653 1.00 34.54 N ATOM 457 CA LYS A 30 9.139 -13.807 -20.408 1.00 4.31 C ATOM 458 C LYS A 30 10.150 -14.812 -19.864 1.00 52.23 C ATOM 459 O LYS A 30 10.374 -15.866 -20.460 1.00 35.14 O ATOM 460 CB LYS A 30 9.416 -13.540 -21.889 1.00 73.24 C ATOM 461 CG LYS A 30 8.814 -14.581 -22.817 1.00 60.32 C ATOM 462 CD LYS A 30 8.588 -14.022 -24.212 1.00 11.54 C ATOM 463 CE LYS A 30 7.249 -14.465 -24.780 1.00 34.11 C ATOM 464 NZ LYS A 30 6.757 -13.534 -25.833 1.00 63.12 N ATOM 0 H LYS A 30 9.790 -11.844 -20.060 1.00 34.54 H new ATOM 0 HA LYS A 30 8.140 -14.229 -20.301 1.00 4.31 H new ATOM 0 HB2 LYS A 30 9.022 -12.559 -22.153 1.00 73.24 H new ATOM 0 HB3 LYS A 30 10.494 -13.504 -22.048 1.00 73.24 H new ATOM 0 HG2 LYS A 30 9.476 -15.445 -22.873 1.00 60.32 H new ATOM 0 HG3 LYS A 30 7.867 -14.931 -22.407 1.00 60.32 H new ATOM 0 HD2 LYS A 30 8.628 -12.933 -24.180 1.00 11.54 H new ATOM 0 HD3 LYS A 30 9.391 -14.351 -24.871 1.00 11.54 H new ATOM 0 HE2 LYS A 30 7.346 -15.467 -25.198 1.00 34.11 H new ATOM 0 HE3 LYS A 30 6.515 -14.524 -23.976 1.00 34.11 H new ATOM 0 HZ1 LYS A 30 5.842 -13.871 -26.195 1.00 63.12 H new ATOM 0 HZ2 LYS A 30 6.640 -12.583 -25.429 1.00 63.12 H new ATOM 0 HZ3 LYS A 30 7.445 -13.497 -26.612 1.00 63.12 H new ATOM 478 N PHE A 31 10.757 -14.479 -18.730 1.00 34.33 N ATOM 479 CA PHE A 31 11.743 -15.353 -18.106 1.00 30.54 C ATOM 480 C PHE A 31 11.062 -16.501 -17.366 1.00 71.54 C ATOM 481 O PHE A 31 9.986 -16.333 -16.792 1.00 2.31 O ATOM 482 CB PHE A 31 12.621 -14.558 -17.137 1.00 54.22 C ATOM 483 CG PHE A 31 13.772 -13.862 -17.805 1.00 61.22 C ATOM 484 CD1 PHE A 31 14.961 -14.533 -18.042 1.00 72.33 C ATOM 485 CD2 PHE A 31 13.666 -12.537 -18.195 1.00 51.14 C ATOM 486 CE1 PHE A 31 16.022 -13.896 -18.657 1.00 63.31 C ATOM 487 CE2 PHE A 31 14.724 -11.895 -18.811 1.00 12.10 C ATOM 488 CZ PHE A 31 15.904 -12.575 -19.041 1.00 12.01 C ATOM 0 H PHE A 31 10.583 -13.610 -18.224 1.00 34.33 H new ATOM 0 HA PHE A 31 12.369 -15.772 -18.894 1.00 30.54 H new ATOM 0 HB2 PHE A 31 12.006 -13.817 -16.626 1.00 54.22 H new ATOM 0 HB3 PHE A 31 13.008 -15.232 -16.373 1.00 54.22 H new ATOM 0 HD1 PHE A 31 15.060 -15.566 -17.743 1.00 72.33 H new ATOM 0 HD2 PHE A 31 12.747 -12.000 -18.016 1.00 51.14 H new ATOM 0 HE1 PHE A 31 16.943 -14.431 -18.837 1.00 63.31 H new ATOM 0 HE2 PHE A 31 14.628 -10.862 -19.112 1.00 12.10 H new ATOM 0 HZ PHE A 31 16.733 -12.075 -19.520 1.00 12.01 H new ATOM 498 N ASP A 32 11.696 -17.669 -17.386 1.00 51.44 N ATOM 499 CA ASP A 32 11.153 -18.845 -16.718 1.00 74.51 C ATOM 500 C ASP A 32 11.009 -18.602 -15.219 1.00 45.50 C ATOM 501 O ASP A 32 10.288 -19.321 -14.530 1.00 13.55 O ATOM 502 CB ASP A 32 12.050 -20.059 -16.967 1.00 33.14 C ATOM 503 CG ASP A 32 11.515 -20.960 -18.063 1.00 11.43 C ATOM 504 OD1 ASP A 32 10.281 -21.143 -18.132 1.00 3.35 O ATOM 505 OD2 ASP A 32 12.330 -21.481 -18.852 1.00 51.53 O ATOM 0 H ASP A 32 12.587 -17.826 -17.858 1.00 51.44 H new ATOM 0 HA ASP A 32 10.164 -19.043 -17.132 1.00 74.51 H new ATOM 0 HB2 ASP A 32 13.050 -19.719 -17.236 1.00 33.14 H new ATOM 0 HB3 ASP A 32 12.146 -20.632 -16.044 1.00 33.14 H new ATOM 510 N ASN A 33 11.703 -17.583 -14.722 1.00 3.15 N ATOM 511 CA ASN A 33 11.655 -17.245 -13.304 1.00 33.14 C ATOM 512 C ASN A 33 10.282 -16.701 -12.921 1.00 33.33 C ATOM 513 O ASN A 33 9.819 -16.889 -11.795 1.00 73.14 O ATOM 514 CB ASN A 33 12.736 -16.216 -12.966 1.00 34.22 C ATOM 515 CG ASN A 33 13.478 -16.556 -11.688 1.00 64.32 C ATOM 516 OD1 ASN A 33 14.704 -16.670 -11.681 1.00 43.32 O ATOM 517 ND2 ASN A 33 12.737 -16.721 -10.599 1.00 30.11 N ATOM 0 H ASN A 33 12.305 -16.977 -15.280 1.00 3.15 H new ATOM 0 HA ASN A 33 11.838 -18.155 -12.733 1.00 33.14 H new ATOM 0 HB2 ASN A 33 13.447 -16.155 -13.790 1.00 34.22 H new ATOM 0 HB3 ASN A 33 12.278 -15.232 -12.866 1.00 34.22 H new ATOM 0 HD21 ASN A 33 13.181 -16.952 -9.710 1.00 30.11 H new ATOM 0 HD22 ASN A 33 11.724 -16.617 -10.651 1.00 30.11 H new ATOM 524 N LYS A 34 9.634 -16.026 -13.865 1.00 24.53 N ATOM 525 CA LYS A 34 8.313 -15.456 -13.629 1.00 24.22 C ATOM 526 C LYS A 34 7.556 -15.276 -14.941 1.00 5.22 C ATOM 527 O LYS A 34 8.040 -14.619 -15.863 1.00 71.44 O ATOM 528 CB LYS A 34 8.437 -14.111 -12.910 1.00 11.11 C ATOM 529 CG LYS A 34 8.354 -14.220 -11.397 1.00 44.22 C ATOM 530 CD LYS A 34 9.544 -13.555 -10.725 1.00 31.34 C ATOM 531 CE LYS A 34 9.966 -14.306 -9.471 1.00 64.00 C ATOM 532 NZ LYS A 34 10.743 -13.440 -8.541 1.00 65.24 N ATOM 0 H LYS A 34 10.003 -15.860 -14.801 1.00 24.53 H new ATOM 0 HA LYS A 34 7.753 -16.147 -12.999 1.00 24.22 H new ATOM 0 HB2 LYS A 34 9.387 -13.650 -13.181 1.00 11.11 H new ATOM 0 HB3 LYS A 34 7.648 -13.446 -13.262 1.00 11.11 H new ATOM 0 HG2 LYS A 34 7.431 -13.756 -11.048 1.00 44.22 H new ATOM 0 HG3 LYS A 34 8.312 -15.270 -11.108 1.00 44.22 H new ATOM 0 HD2 LYS A 34 10.380 -13.511 -11.423 1.00 31.34 H new ATOM 0 HD3 LYS A 34 9.290 -12.527 -10.467 1.00 31.34 H new ATOM 0 HE2 LYS A 34 9.081 -14.686 -8.960 1.00 64.00 H new ATOM 0 HE3 LYS A 34 10.568 -15.171 -9.751 1.00 64.00 H new ATOM 0 HZ1 LYS A 34 11.012 -13.988 -7.699 1.00 65.24 H new ATOM 0 HZ2 LYS A 34 11.600 -13.098 -9.020 1.00 65.24 H new ATOM 0 HZ3 LYS A 34 10.160 -12.628 -8.254 1.00 65.24 H new ATOM 546 N LYS A 35 6.366 -15.861 -15.017 1.00 62.31 N ATOM 547 CA LYS A 35 5.540 -15.763 -16.215 1.00 22.43 C ATOM 548 C LYS A 35 4.114 -16.224 -15.931 1.00 51.41 C ATOM 549 O LYS A 35 3.814 -16.715 -14.842 1.00 40.44 O ATOM 550 CB LYS A 35 6.143 -16.601 -17.345 1.00 33.44 C ATOM 551 CG LYS A 35 6.802 -17.883 -16.866 1.00 62.21 C ATOM 552 CD LYS A 35 7.521 -18.597 -17.999 1.00 5.35 C ATOM 553 CE LYS A 35 6.560 -19.431 -18.831 1.00 23.51 C ATOM 554 NZ LYS A 35 5.884 -20.478 -18.015 1.00 3.43 N ATOM 0 H LYS A 35 5.951 -16.408 -14.263 1.00 62.31 H new ATOM 0 HA LYS A 35 5.511 -14.718 -16.522 1.00 22.43 H new ATOM 0 HB2 LYS A 35 5.359 -16.851 -18.059 1.00 33.44 H new ATOM 0 HB3 LYS A 35 6.880 -16.000 -17.878 1.00 33.44 H new ATOM 0 HG2 LYS A 35 7.511 -17.654 -16.071 1.00 62.21 H new ATOM 0 HG3 LYS A 35 6.047 -18.544 -16.439 1.00 62.21 H new ATOM 0 HD2 LYS A 35 8.015 -17.864 -18.637 1.00 5.35 H new ATOM 0 HD3 LYS A 35 8.301 -19.239 -17.589 1.00 5.35 H new ATOM 0 HE2 LYS A 35 5.810 -18.780 -19.280 1.00 23.51 H new ATOM 0 HE3 LYS A 35 7.104 -19.903 -19.649 1.00 23.51 H new ATOM 0 HZ1 LYS A 35 5.529 -21.230 -18.640 1.00 3.43 H new ATOM 0 HZ2 LYS A 35 6.562 -20.882 -17.338 1.00 3.43 H new ATOM 0 HZ3 LYS A 35 5.088 -20.054 -17.497 1.00 3.43 H new ATOM 568 N CYS A 36 3.238 -16.063 -16.917 1.00 61.25 N ATOM 569 CA CYS A 36 1.843 -16.463 -16.775 1.00 24.00 C ATOM 570 C CYS A 36 1.598 -17.822 -17.424 1.00 50.15 C ATOM 571 O CYS A 36 1.787 -17.990 -18.630 1.00 22.53 O ATOM 572 CB CYS A 36 0.924 -15.413 -17.401 1.00 15.22 C ATOM 573 SG CYS A 36 1.028 -13.771 -16.618 1.00 23.32 S ATOM 0 H CYS A 36 3.470 -15.658 -17.824 1.00 61.25 H new ATOM 0 HA CYS A 36 1.620 -16.543 -15.711 1.00 24.00 H new ATOM 0 HB2 CYS A 36 1.169 -15.315 -18.459 1.00 15.22 H new ATOM 0 HB3 CYS A 36 -0.106 -15.766 -17.344 1.00 15.22 H new ATOM 578 N THR A 37 1.175 -18.790 -16.617 1.00 51.22 N ATOM 579 CA THR A 37 0.904 -20.134 -17.112 1.00 2.23 C ATOM 580 C THR A 37 -0.580 -20.323 -17.404 1.00 62.51 C ATOM 581 O THR A 37 -0.956 -21.089 -18.292 1.00 25.41 O ATOM 582 CB THR A 37 1.358 -21.206 -16.103 1.00 2.42 C ATOM 583 OG1 THR A 37 0.935 -20.847 -14.783 1.00 14.41 O ATOM 584 CG2 THR A 37 2.871 -21.367 -16.129 1.00 75.51 C ATOM 0 H THR A 37 1.013 -18.668 -15.617 1.00 51.22 H new ATOM 0 HA THR A 37 1.471 -20.252 -18.035 1.00 2.23 H new ATOM 0 HB THR A 37 0.902 -22.155 -16.385 1.00 2.42 H new ATOM 0 HG1 THR A 37 1.226 -21.534 -14.148 1.00 14.41 H new ATOM 0 HG21 THR A 37 3.168 -22.129 -15.409 1.00 75.51 H new ATOM 0 HG22 THR A 37 3.188 -21.668 -17.127 1.00 75.51 H new ATOM 0 HG23 THR A 37 3.342 -20.419 -15.870 1.00 75.51 H new ATOM 592 N LYS A 38 -1.421 -19.621 -16.653 1.00 4.14 N ATOM 593 CA LYS A 38 -2.865 -19.710 -16.832 1.00 1.21 C ATOM 594 C LYS A 38 -3.486 -18.321 -16.946 1.00 25.11 C ATOM 595 O LYS A 38 -3.019 -17.369 -16.320 1.00 33.24 O ATOM 596 CB LYS A 38 -3.499 -20.469 -15.664 1.00 2.00 C ATOM 597 CG LYS A 38 -4.814 -21.142 -16.018 1.00 2.41 C ATOM 598 CD LYS A 38 -5.378 -21.917 -14.840 1.00 31.55 C ATOM 599 CE LYS A 38 -6.883 -22.101 -14.962 1.00 50.23 C ATOM 600 NZ LYS A 38 -7.627 -20.886 -14.527 1.00 71.42 N ATOM 0 H LYS A 38 -1.127 -18.983 -15.913 1.00 4.14 H new ATOM 0 HA LYS A 38 -3.058 -20.252 -17.758 1.00 1.21 H new ATOM 0 HB2 LYS A 38 -2.798 -21.224 -15.309 1.00 2.00 H new ATOM 0 HB3 LYS A 38 -3.666 -19.776 -14.839 1.00 2.00 H new ATOM 0 HG2 LYS A 38 -5.534 -20.389 -16.338 1.00 2.41 H new ATOM 0 HG3 LYS A 38 -4.663 -21.817 -16.860 1.00 2.41 H new ATOM 0 HD2 LYS A 38 -4.895 -22.892 -14.780 1.00 31.55 H new ATOM 0 HD3 LYS A 38 -5.149 -21.390 -13.914 1.00 31.55 H new ATOM 0 HE2 LYS A 38 -7.138 -22.332 -15.996 1.00 50.23 H new ATOM 0 HE3 LYS A 38 -7.195 -22.953 -14.359 1.00 50.23 H new ATOM 0 HZ1 LYS A 38 -8.649 -21.051 -14.625 1.00 71.42 H new ATOM 0 HZ2 LYS A 38 -7.404 -20.680 -13.532 1.00 71.42 H new ATOM 0 HZ3 LYS A 38 -7.349 -20.078 -15.119 1.00 71.42 H new ATOM 614 N ASP A 39 -4.539 -18.213 -17.748 1.00 33.25 N ATOM 615 CA ASP A 39 -5.225 -16.941 -17.941 1.00 74.03 C ATOM 616 C ASP A 39 -5.937 -16.507 -16.664 1.00 31.34 C ATOM 617 O ASP A 39 -6.296 -17.337 -15.829 1.00 61.03 O ATOM 618 CB ASP A 39 -6.231 -17.049 -19.088 1.00 72.35 C ATOM 619 CG ASP A 39 -7.098 -18.288 -18.983 1.00 74.42 C ATOM 620 OD1 ASP A 39 -6.638 -19.371 -19.401 1.00 72.30 O ATOM 621 OD2 ASP A 39 -8.238 -18.175 -18.484 1.00 24.14 O ATOM 0 H ASP A 39 -4.936 -18.991 -18.275 1.00 33.25 H new ATOM 0 HA ASP A 39 -4.477 -16.188 -18.192 1.00 74.03 H new ATOM 0 HB2 ASP A 39 -6.867 -16.164 -19.094 1.00 72.35 H new ATOM 0 HB3 ASP A 39 -5.695 -17.063 -20.037 1.00 72.35 H new ATOM 626 N ASN A 40 -6.137 -15.201 -16.518 1.00 24.44 N ATOM 627 CA ASN A 40 -6.804 -14.657 -15.340 1.00 61.15 C ATOM 628 C ASN A 40 -5.989 -14.928 -14.079 1.00 41.34 C ATOM 629 O ASN A 40 -6.505 -14.845 -12.966 1.00 24.44 O ATOM 630 CB ASN A 40 -8.202 -15.261 -15.197 1.00 15.43 C ATOM 631 CG ASN A 40 -9.180 -14.305 -14.539 1.00 64.24 C ATOM 632 OD1 ASN A 40 -9.942 -13.616 -15.217 1.00 74.30 O ATOM 633 ND2 ASN A 40 -9.160 -14.260 -13.212 1.00 53.43 N ATOM 0 H ASN A 40 -5.847 -14.500 -17.200 1.00 24.44 H new ATOM 0 HA ASN A 40 -6.892 -13.578 -15.468 1.00 61.15 H new ATOM 0 HB2 ASN A 40 -8.577 -15.540 -16.182 1.00 15.43 H new ATOM 0 HB3 ASN A 40 -8.141 -16.176 -14.608 1.00 15.43 H new ATOM 0 HD21 ASN A 40 -9.794 -13.636 -12.713 1.00 53.43 H new ATOM 0 HD22 ASN A 40 -8.511 -14.850 -12.691 1.00 53.43 H new ATOM 640 N ASN A 41 -4.713 -15.250 -14.264 1.00 22.31 N ATOM 641 CA ASN A 41 -3.826 -15.533 -13.141 1.00 41.03 C ATOM 642 C ASN A 41 -3.739 -14.334 -12.201 1.00 72.43 C ATOM 643 O ASN A 41 -4.484 -13.364 -12.344 1.00 24.12 O ATOM 644 CB ASN A 41 -2.430 -15.900 -13.647 1.00 64.35 C ATOM 645 CG ASN A 41 -2.009 -17.294 -13.222 1.00 45.23 C ATOM 646 OD1 ASN A 41 -1.185 -17.938 -14.041 1.00 64.32 O flip ATOM 647 ND2 ASN A 41 -2.419 -17.784 -12.170 1.00 32.52 N flip ATOM 0 H ASN A 41 -4.270 -15.321 -15.180 1.00 22.31 H new ATOM 0 HA ASN A 41 -4.239 -16.377 -12.588 1.00 41.03 H new ATOM 0 HB2 ASN A 41 -2.412 -15.834 -14.735 1.00 64.35 H new ATOM 0 HB3 ASN A 41 -1.708 -15.175 -13.271 1.00 64.35 H new ATOM 0 HD21 ASN A 41 -3.051 -17.252 -11.572 1.00 32.52 H new ATOM 0 HD22 ASN A 41 -2.127 -18.722 -11.896 1.00 32.52 H new ATOM 654 N LYS A 42 -2.825 -14.408 -11.240 1.00 61.31 N ATOM 655 CA LYS A 42 -2.638 -13.330 -10.277 1.00 1.22 C ATOM 656 C LYS A 42 -1.175 -12.902 -10.216 1.00 51.34 C ATOM 657 O LYS A 42 -0.271 -13.716 -10.404 1.00 21.40 O ATOM 658 CB LYS A 42 -3.109 -13.770 -8.889 1.00 60.50 C ATOM 659 CG LYS A 42 -4.124 -12.829 -8.264 1.00 73.31 C ATOM 660 CD LYS A 42 -5.497 -12.991 -8.895 1.00 61.05 C ATOM 661 CE LYS A 42 -6.095 -14.355 -8.587 1.00 71.11 C ATOM 662 NZ LYS A 42 -7.519 -14.253 -8.162 1.00 63.21 N ATOM 0 H LYS A 42 -2.202 -15.204 -11.107 1.00 61.31 H new ATOM 0 HA LYS A 42 -3.235 -12.478 -10.604 1.00 1.22 H new ATOM 0 HB2 LYS A 42 -3.546 -14.766 -8.962 1.00 60.50 H new ATOM 0 HB3 LYS A 42 -2.245 -13.849 -8.229 1.00 60.50 H new ATOM 0 HG2 LYS A 42 -4.190 -13.022 -7.193 1.00 73.31 H new ATOM 0 HG3 LYS A 42 -3.788 -11.799 -8.382 1.00 73.31 H new ATOM 0 HD2 LYS A 42 -6.162 -12.210 -8.527 1.00 61.05 H new ATOM 0 HD3 LYS A 42 -5.420 -12.862 -9.975 1.00 61.05 H new ATOM 0 HE2 LYS A 42 -6.024 -14.990 -9.470 1.00 71.11 H new ATOM 0 HE3 LYS A 42 -5.515 -14.837 -7.800 1.00 71.11 H new ATOM 0 HZ1 LYS A 42 -7.890 -15.203 -7.961 1.00 63.21 H new ATOM 0 HZ2 LYS A 42 -7.584 -13.668 -7.305 1.00 63.21 H new ATOM 0 HZ3 LYS A 42 -8.078 -13.817 -8.923 1.00 63.21 H new ATOM 676 N CYS A 43 -0.949 -11.619 -9.952 1.00 70.23 N ATOM 677 CA CYS A 43 0.404 -11.083 -9.866 1.00 13.41 C ATOM 678 C CYS A 43 0.507 -10.044 -8.753 1.00 32.04 C ATOM 679 O CYS A 43 -0.484 -9.717 -8.099 1.00 13.21 O ATOM 680 CB CYS A 43 0.813 -10.458 -11.201 1.00 1.50 C ATOM 681 SG CYS A 43 -0.589 -9.917 -12.230 1.00 15.31 S ATOM 0 H CYS A 43 -1.686 -10.931 -9.794 1.00 70.23 H new ATOM 0 HA CYS A 43 1.080 -11.906 -9.635 1.00 13.41 H new ATOM 0 HB2 CYS A 43 1.459 -9.602 -11.006 1.00 1.50 H new ATOM 0 HB3 CYS A 43 1.404 -11.181 -11.763 1.00 1.50 H new ATOM 686 N THR A 44 1.714 -9.528 -8.542 1.00 71.10 N ATOM 687 CA THR A 44 1.948 -8.528 -7.508 1.00 52.23 C ATOM 688 C THR A 44 2.804 -7.382 -8.036 1.00 15.23 C ATOM 689 O THR A 44 3.699 -7.588 -8.855 1.00 23.35 O ATOM 690 CB THR A 44 2.638 -9.144 -6.276 1.00 55.34 C ATOM 691 OG1 THR A 44 3.402 -10.291 -6.665 1.00 53.40 O ATOM 692 CG2 THR A 44 1.613 -9.543 -5.226 1.00 34.24 C ATOM 0 H THR A 44 2.545 -9.787 -9.074 1.00 71.10 H new ATOM 0 HA THR A 44 0.972 -8.143 -7.213 1.00 52.23 H new ATOM 0 HB THR A 44 3.303 -8.395 -5.846 1.00 55.34 H new ATOM 0 HG1 THR A 44 3.839 -10.676 -5.877 1.00 53.40 H new ATOM 0 HG21 THR A 44 2.123 -9.976 -4.365 1.00 34.24 H new ATOM 0 HG22 THR A 44 1.053 -8.662 -4.911 1.00 34.24 H new ATOM 0 HG23 THR A 44 0.927 -10.277 -5.648 1.00 34.24 H new ATOM 700 N VAL A 45 2.523 -6.172 -7.561 1.00 34.41 N ATOM 701 CA VAL A 45 3.268 -4.993 -7.984 1.00 3.15 C ATOM 702 C VAL A 45 3.448 -4.014 -6.829 1.00 5.20 C ATOM 703 O VAL A 45 2.477 -3.594 -6.200 1.00 52.34 O ATOM 704 CB VAL A 45 2.565 -4.272 -9.149 1.00 11.13 C ATOM 705 CG1 VAL A 45 3.417 -3.118 -9.655 1.00 14.33 C ATOM 706 CG2 VAL A 45 2.257 -5.250 -10.272 1.00 31.50 C ATOM 0 H VAL A 45 1.785 -5.983 -6.883 1.00 34.41 H new ATOM 0 HA VAL A 45 4.246 -5.340 -8.319 1.00 3.15 H new ATOM 0 HB VAL A 45 1.622 -3.864 -8.785 1.00 11.13 H new ATOM 0 HG11 VAL A 45 2.904 -2.621 -10.478 1.00 14.33 H new ATOM 0 HG12 VAL A 45 3.582 -2.406 -8.847 1.00 14.33 H new ATOM 0 HG13 VAL A 45 4.377 -3.500 -10.003 1.00 14.33 H new ATOM 0 HG21 VAL A 45 1.760 -4.724 -11.087 1.00 31.50 H new ATOM 0 HG22 VAL A 45 3.185 -5.690 -10.637 1.00 31.50 H new ATOM 0 HG23 VAL A 45 1.604 -6.039 -9.899 1.00 31.50 H new ATOM 716 N ASP A 46 4.698 -3.654 -6.556 1.00 14.35 N ATOM 717 CA ASP A 46 5.006 -2.722 -5.477 1.00 10.10 C ATOM 718 C ASP A 46 5.619 -1.438 -6.027 1.00 14.41 C ATOM 719 O ASP A 46 6.534 -1.476 -6.850 1.00 2.23 O ATOM 720 CB ASP A 46 5.962 -3.369 -4.473 1.00 51.43 C ATOM 721 CG ASP A 46 5.943 -2.675 -3.126 1.00 14.44 C ATOM 722 OD1 ASP A 46 5.640 -1.463 -3.086 1.00 31.43 O ATOM 723 OD2 ASP A 46 6.229 -3.343 -2.111 1.00 4.25 O ATOM 0 H ASP A 46 5.513 -3.993 -7.066 1.00 14.35 H new ATOM 0 HA ASP A 46 4.074 -2.471 -4.970 1.00 10.10 H new ATOM 0 HB2 ASP A 46 5.692 -4.417 -4.342 1.00 51.43 H new ATOM 0 HB3 ASP A 46 6.975 -3.348 -4.875 1.00 51.43 H new ATOM 728 N THR A 47 5.107 -0.300 -5.568 1.00 13.31 N ATOM 729 CA THR A 47 5.601 0.996 -6.015 1.00 43.21 C ATOM 730 C THR A 47 6.818 1.429 -5.206 1.00 4.22 C ATOM 731 O THR A 47 7.578 2.302 -5.627 1.00 55.32 O ATOM 732 CB THR A 47 4.513 2.081 -5.905 1.00 44.11 C ATOM 733 OG1 THR A 47 3.302 1.510 -5.399 1.00 14.31 O ATOM 734 CG2 THR A 47 4.251 2.723 -7.259 1.00 14.10 C ATOM 0 H THR A 47 4.350 -0.250 -4.886 1.00 13.31 H new ATOM 0 HA THR A 47 5.885 0.882 -7.061 1.00 43.21 H new ATOM 0 HB THR A 47 4.865 2.851 -5.218 1.00 44.11 H new ATOM 0 HG1 THR A 47 2.616 2.206 -5.330 1.00 14.31 H new ATOM 0 HG21 THR A 47 3.479 3.486 -7.157 1.00 14.10 H new ATOM 0 HG22 THR A 47 5.168 3.182 -7.628 1.00 14.10 H new ATOM 0 HG23 THR A 47 3.917 1.962 -7.964 1.00 14.10 H new ATOM 742 N TYR A 48 6.999 0.814 -4.043 1.00 22.52 N ATOM 743 CA TYR A 48 8.124 1.137 -3.173 1.00 41.15 C ATOM 744 C TYR A 48 9.389 0.415 -3.628 1.00 31.13 C ATOM 745 O TYR A 48 10.477 0.989 -3.632 1.00 70.02 O ATOM 746 CB TYR A 48 7.801 0.762 -1.726 1.00 44.30 C ATOM 747 CG TYR A 48 7.793 1.944 -0.782 1.00 61.51 C ATOM 748 CD1 TYR A 48 8.981 2.528 -0.359 1.00 32.20 C ATOM 749 CD2 TYR A 48 6.598 2.475 -0.313 1.00 23.33 C ATOM 750 CE1 TYR A 48 8.978 3.607 0.504 1.00 63.31 C ATOM 751 CE2 TYR A 48 6.586 3.554 0.549 1.00 2.30 C ATOM 752 CZ TYR A 48 7.779 4.117 0.955 1.00 74.44 C ATOM 753 OH TYR A 48 7.771 5.191 1.814 1.00 11.21 O ATOM 0 H TYR A 48 6.381 0.088 -3.680 1.00 22.52 H new ATOM 0 HA TYR A 48 8.300 2.211 -3.232 1.00 41.15 H new ATOM 0 HB2 TYR A 48 6.826 0.276 -1.694 1.00 44.30 H new ATOM 0 HB3 TYR A 48 8.532 0.033 -1.376 1.00 44.30 H new ATOM 0 HD1 TYR A 48 9.922 2.132 -0.711 1.00 32.20 H new ATOM 0 HD2 TYR A 48 5.663 2.037 -0.628 1.00 23.33 H new ATOM 0 HE1 TYR A 48 9.910 4.049 0.824 1.00 63.31 H new ATOM 0 HE2 TYR A 48 5.648 3.955 0.904 1.00 2.30 H new ATOM 0 HH TYR A 48 6.846 5.427 2.034 1.00 11.21 H new ATOM 763 N ASN A 49 9.236 -0.849 -4.010 1.00 10.20 N ATOM 764 CA ASN A 49 10.365 -1.651 -4.467 1.00 30.14 C ATOM 765 C ASN A 49 10.363 -1.777 -5.987 1.00 43.10 C ATOM 766 O ASN A 49 11.294 -2.326 -6.575 1.00 50.55 O ATOM 767 CB ASN A 49 10.321 -3.041 -3.829 1.00 32.14 C ATOM 768 CG ASN A 49 10.918 -3.057 -2.435 1.00 2.22 C ATOM 769 OD1 ASN A 49 10.297 -2.597 -1.476 1.00 64.41 O ATOM 770 ND2 ASN A 49 12.130 -3.587 -2.317 1.00 0.13 N ATOM 0 H ASN A 49 8.342 -1.340 -4.012 1.00 10.20 H new ATOM 0 HA ASN A 49 11.283 -1.148 -4.163 1.00 30.14 H new ATOM 0 HB2 ASN A 49 9.287 -3.384 -3.782 1.00 32.14 H new ATOM 0 HB3 ASN A 49 10.862 -3.745 -4.461 1.00 32.14 H new ATOM 0 HD21 ASN A 49 12.583 -3.625 -1.404 1.00 0.13 H new ATOM 0 HD22 ASN A 49 12.607 -3.956 -3.139 1.00 0.13 H new ATOM 777 N ASN A 50 9.311 -1.264 -6.617 1.00 2.04 N ATOM 778 CA ASN A 50 9.188 -1.319 -8.069 1.00 0.42 C ATOM 779 C ASN A 50 9.389 -2.743 -8.579 1.00 14.45 C ATOM 780 O ASN A 50 9.863 -2.952 -9.694 1.00 63.23 O ATOM 781 CB ASN A 50 10.206 -0.383 -8.723 1.00 51.44 C ATOM 782 CG ASN A 50 9.756 1.065 -8.704 1.00 53.52 C ATOM 783 OD1 ASN A 50 8.579 1.359 -8.490 1.00 25.44 O ATOM 784 ND2 ASN A 50 10.693 1.979 -8.929 1.00 53.23 N ATOM 0 H ASN A 50 8.532 -0.806 -6.145 1.00 2.04 H new ATOM 0 HA ASN A 50 8.182 -0.995 -8.336 1.00 0.42 H new ATOM 0 HB2 ASN A 50 11.161 -0.471 -8.205 1.00 51.44 H new ATOM 0 HB3 ASN A 50 10.373 -0.695 -9.754 1.00 51.44 H new ATOM 0 HD21 ASN A 50 10.450 2.970 -8.929 1.00 53.23 H new ATOM 0 HD22 ASN A 50 11.656 1.690 -9.102 1.00 53.23 H new ATOM 791 N ALA A 51 9.023 -3.718 -7.753 1.00 11.21 N ATOM 792 CA ALA A 51 9.160 -5.122 -8.121 1.00 11.53 C ATOM 793 C ALA A 51 7.824 -5.705 -8.568 1.00 12.12 C ATOM 794 O ALA A 51 6.766 -5.307 -8.079 1.00 24.24 O ATOM 795 CB ALA A 51 9.723 -5.920 -6.954 1.00 72.13 C ATOM 0 H ALA A 51 8.630 -3.561 -6.825 1.00 11.21 H new ATOM 0 HA ALA A 51 9.853 -5.187 -8.960 1.00 11.53 H new ATOM 0 HB1 ALA A 51 9.820 -6.967 -7.242 1.00 72.13 H new ATOM 0 HB2 ALA A 51 10.702 -5.526 -6.683 1.00 72.13 H new ATOM 0 HB3 ALA A 51 9.050 -5.840 -6.100 1.00 72.13 H new ATOM 801 N VAL A 52 7.878 -6.650 -9.501 1.00 45.10 N ATOM 802 CA VAL A 52 6.672 -7.288 -10.014 1.00 63.50 C ATOM 803 C VAL A 52 6.828 -8.804 -10.056 1.00 65.42 C ATOM 804 O VAL A 52 7.906 -9.320 -10.354 1.00 2.31 O ATOM 805 CB VAL A 52 6.325 -6.780 -11.426 1.00 11.33 C ATOM 806 CG1 VAL A 52 5.087 -7.485 -11.958 1.00 70.21 C ATOM 807 CG2 VAL A 52 6.126 -5.272 -11.414 1.00 13.40 C ATOM 0 H VAL A 52 8.745 -6.991 -9.917 1.00 45.10 H new ATOM 0 HA VAL A 52 5.862 -7.027 -9.333 1.00 63.50 H new ATOM 0 HB VAL A 52 7.158 -7.009 -12.091 1.00 11.33 H new ATOM 0 HG11 VAL A 52 4.857 -7.113 -12.956 1.00 70.21 H new ATOM 0 HG12 VAL A 52 5.271 -8.558 -12.004 1.00 70.21 H new ATOM 0 HG13 VAL A 52 4.244 -7.290 -11.295 1.00 70.21 H new ATOM 0 HG21 VAL A 52 5.881 -4.929 -12.419 1.00 13.40 H new ATOM 0 HG22 VAL A 52 5.311 -5.018 -10.736 1.00 13.40 H new ATOM 0 HG23 VAL A 52 7.042 -4.787 -11.078 1.00 13.40 H new ATOM 817 N ASP A 53 5.746 -9.514 -9.757 1.00 12.52 N ATOM 818 CA ASP A 53 5.761 -10.972 -9.762 1.00 4.31 C ATOM 819 C ASP A 53 4.481 -11.527 -10.379 1.00 44.31 C ATOM 820 O ASP A 53 3.377 -11.123 -10.013 1.00 22.23 O ATOM 821 CB ASP A 53 5.930 -11.506 -8.339 1.00 35.22 C ATOM 822 CG ASP A 53 7.276 -12.169 -8.125 1.00 2.25 C ATOM 823 OD1 ASP A 53 8.307 -11.478 -8.266 1.00 0.21 O ATOM 824 OD2 ASP A 53 7.299 -13.378 -7.815 1.00 23.14 O ATOM 0 H ASP A 53 4.846 -9.103 -9.508 1.00 12.52 H new ATOM 0 HA ASP A 53 6.606 -11.300 -10.367 1.00 4.31 H new ATOM 0 HB2 ASP A 53 5.816 -10.686 -7.630 1.00 35.22 H new ATOM 0 HB3 ASP A 53 5.137 -12.223 -8.127 1.00 35.22 H new ATOM 829 N CYS A 54 4.637 -12.453 -11.319 1.00 21.55 N ATOM 830 CA CYS A 54 3.495 -13.063 -11.988 1.00 71.35 C ATOM 831 C CYS A 54 3.439 -14.563 -11.712 1.00 10.03 C ATOM 832 O CYS A 54 4.444 -15.264 -11.829 1.00 70.31 O ATOM 833 CB CYS A 54 3.569 -12.814 -13.496 1.00 72.32 C ATOM 834 SG CYS A 54 4.078 -11.124 -13.947 1.00 31.24 S ATOM 0 H CYS A 54 5.544 -12.797 -11.635 1.00 21.55 H new ATOM 0 HA CYS A 54 2.588 -12.605 -11.594 1.00 71.35 H new ATOM 0 HB2 CYS A 54 4.270 -13.523 -13.936 1.00 72.32 H new ATOM 0 HB3 CYS A 54 2.592 -13.017 -13.935 1.00 72.32 H new ATOM 839 N ASP A 55 2.258 -15.047 -11.344 1.00 71.20 N ATOM 840 CA ASP A 55 2.070 -16.463 -11.052 1.00 34.54 C ATOM 841 C ASP A 55 2.586 -17.328 -12.197 1.00 65.21 C ATOM 842 O ASP A 55 1.889 -17.543 -13.190 1.00 1.34 O ATOM 843 CB ASP A 55 0.591 -16.762 -10.798 1.00 40.41 C ATOM 844 CG ASP A 55 0.194 -16.534 -9.353 1.00 10.42 C ATOM 845 OD1 ASP A 55 0.981 -15.906 -8.613 1.00 32.31 O ATOM 846 OD2 ASP A 55 -0.904 -16.982 -8.962 1.00 1.31 O ATOM 0 H ASP A 55 1.417 -14.480 -11.241 1.00 71.20 H new ATOM 0 HA ASP A 55 2.641 -16.701 -10.154 1.00 34.54 H new ATOM 0 HB2 ASP A 55 -0.020 -16.131 -11.443 1.00 40.41 H new ATOM 0 HB3 ASP A 55 0.380 -17.796 -11.071 1.00 40.41 H new TER 851 ASP A 55