USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=13 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 18 ASN : amide:sc= -2.7 K(o=-3.2,f=-0.0064) USER MOD Set 1.2: A 24 THR OG1 : rot -140:sc= -0.458 USER MOD Set 2.1: A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 44 THR OG1 : rot -160:sc= -0.668 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot -83:sc= 1.29 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+ 159:sc=-0.00452 (180deg=-0.147) USER MOD Single : A 12 ASN : amide:sc= -1.1 K(o=-1.1,f=-4.8!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.0284) USER MOD Single : A 33 ASN : amide:sc= -0.0909 X(o=-0.091,f=-0.0099) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.723) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.193 K(o=-0.19,f=-2.2!) USER MOD Single : A 41 ASN : amide:sc= 0.315 X(o=0.32,f=0.2) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -27:sc= 0.171 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.14 K(o=-1.1,f=-0.051) USER MOD Single : A 50 ASN : amide:sc= -0.0266 K(o=-0.027,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.903 -1.766 -1.467 1.00 4.12 N ATOM 2 CA ALA A 1 2.650 -1.623 -2.710 1.00 42.04 C ATOM 3 C ALA A 1 4.144 -1.477 -2.440 1.00 71.33 C ATOM 4 O ALA A 1 4.934 -2.363 -2.768 1.00 1.12 O ATOM 5 CB ALA A 1 2.136 -0.429 -3.501 1.00 11.34 C ATOM 0 H1 ALA A 1 0.890 -1.863 -1.680 1.00 4.12 H new ATOM 0 H2 ALA A 1 2.233 -2.611 -0.959 1.00 4.12 H new ATOM 0 H3 ALA A 1 2.053 -0.925 -0.873 1.00 4.12 H new ATOM 0 HA ALA A 1 2.501 -2.527 -3.300 1.00 42.04 H new ATOM 0 HB1 ALA A 1 2.703 -0.335 -4.427 1.00 11.34 H new ATOM 0 HB2 ALA A 1 1.081 -0.574 -3.735 1.00 11.34 H new ATOM 0 HB3 ALA A 1 2.255 0.478 -2.909 1.00 11.34 H new ATOM 11 N LYS A 2 4.525 -0.354 -1.841 1.00 63.34 N ATOM 12 CA LYS A 2 5.924 -0.092 -1.526 1.00 45.21 C ATOM 13 C LYS A 2 6.216 -0.385 -0.058 1.00 33.21 C ATOM 14 O LYS A 2 5.602 0.199 0.835 1.00 32.24 O ATOM 15 CB LYS A 2 6.277 1.363 -1.846 1.00 74.21 C ATOM 16 CG LYS A 2 7.226 1.514 -3.022 1.00 53.22 C ATOM 17 CD LYS A 2 8.677 1.521 -2.571 1.00 35.03 C ATOM 18 CE LYS A 2 9.055 2.848 -1.930 1.00 73.23 C ATOM 19 NZ LYS A 2 9.909 3.673 -2.828 1.00 40.41 N ATOM 0 H LYS A 2 3.884 0.390 -1.564 1.00 63.34 H new ATOM 0 HA LYS A 2 6.537 -0.752 -2.139 1.00 45.21 H new ATOM 0 HB2 LYS A 2 5.360 1.913 -2.057 1.00 74.21 H new ATOM 0 HB3 LYS A 2 6.727 1.821 -0.965 1.00 74.21 H new ATOM 0 HG2 LYS A 2 7.067 0.697 -3.726 1.00 53.22 H new ATOM 0 HG3 LYS A 2 7.005 2.440 -3.553 1.00 53.22 H new ATOM 0 HD2 LYS A 2 8.842 0.712 -1.859 1.00 35.03 H new ATOM 0 HD3 LYS A 2 9.326 1.331 -3.426 1.00 35.03 H new ATOM 0 HE2 LYS A 2 8.150 3.402 -1.680 1.00 73.23 H new ATOM 0 HE3 LYS A 2 9.584 2.662 -0.995 1.00 73.23 H new ATOM 0 HZ1 LYS A 2 10.145 4.569 -2.356 1.00 40.41 H new ATOM 0 HZ2 LYS A 2 10.784 3.155 -3.047 1.00 40.41 H new ATOM 0 HZ3 LYS A 2 9.395 3.872 -3.710 1.00 40.41 H new ATOM 33 N TYR A 3 7.156 -1.292 0.184 1.00 10.42 N ATOM 34 CA TYR A 3 7.528 -1.663 1.544 1.00 13.34 C ATOM 35 C TYR A 3 8.867 -1.044 1.931 1.00 4.32 C ATOM 36 O TYR A 3 9.688 -0.722 1.071 1.00 3.34 O ATOM 37 CB TYR A 3 7.599 -3.185 1.679 1.00 53.22 C ATOM 38 CG TYR A 3 6.329 -3.890 1.257 1.00 2.24 C ATOM 39 CD1 TYR A 3 5.164 -3.769 2.004 1.00 14.51 C ATOM 40 CD2 TYR A 3 6.295 -4.678 0.114 1.00 44.33 C ATOM 41 CE1 TYR A 3 4.001 -4.411 1.623 1.00 25.35 C ATOM 42 CE2 TYR A 3 5.138 -5.323 -0.275 1.00 55.23 C ATOM 43 CZ TYR A 3 3.993 -5.187 0.483 1.00 43.21 C ATOM 44 OH TYR A 3 2.838 -5.829 0.100 1.00 63.04 O ATOM 0 H TYR A 3 7.674 -1.784 -0.544 1.00 10.42 H new ATOM 0 HA TYR A 3 6.763 -1.280 2.219 1.00 13.34 H new ATOM 0 HB2 TYR A 3 8.428 -3.557 1.077 1.00 53.22 H new ATOM 0 HB3 TYR A 3 7.819 -3.440 2.716 1.00 53.22 H new ATOM 0 HD1 TYR A 3 5.167 -3.163 2.898 1.00 14.51 H new ATOM 0 HD2 TYR A 3 7.189 -4.788 -0.481 1.00 44.33 H new ATOM 0 HE1 TYR A 3 3.104 -4.306 2.215 1.00 25.35 H new ATOM 0 HE2 TYR A 3 5.129 -5.931 -1.168 1.00 55.23 H new ATOM 0 HH TYR A 3 2.749 -6.668 0.599 1.00 63.04 H new ATOM 54 N THR A 4 9.083 -0.880 3.233 1.00 74.31 N ATOM 55 CA THR A 4 10.321 -0.300 3.736 1.00 43.12 C ATOM 56 C THR A 4 11.087 -1.298 4.597 1.00 75.43 C ATOM 57 O THR A 4 10.506 -1.973 5.446 1.00 4.03 O ATOM 58 CB THR A 4 10.051 0.972 4.562 1.00 20.30 C ATOM 59 OG1 THR A 4 8.858 1.613 4.098 1.00 41.34 O ATOM 60 CG2 THR A 4 11.222 1.938 4.467 1.00 23.21 C ATOM 0 H THR A 4 8.415 -1.141 3.958 1.00 74.31 H new ATOM 0 HA THR A 4 10.923 -0.038 2.866 1.00 43.12 H new ATOM 0 HB THR A 4 9.925 0.681 5.605 1.00 20.30 H new ATOM 0 HG1 THR A 4 8.692 2.420 4.629 1.00 41.34 H new ATOM 0 HG21 THR A 4 11.008 2.828 5.058 1.00 23.21 H new ATOM 0 HG22 THR A 4 12.123 1.457 4.849 1.00 23.21 H new ATOM 0 HG23 THR A 4 11.376 2.222 3.426 1.00 23.21 H new ATOM 68 N GLY A 5 12.394 -1.387 4.372 1.00 70.34 N ATOM 69 CA GLY A 5 13.218 -2.306 5.136 1.00 75.14 C ATOM 70 C GLY A 5 14.694 -1.979 5.038 1.00 65.54 C ATOM 71 O GLY A 5 15.071 -0.904 4.572 1.00 11.42 O ATOM 0 H GLY A 5 12.897 -0.839 3.674 1.00 70.34 H new ATOM 0 HA2 GLY A 5 12.912 -2.280 6.182 1.00 75.14 H new ATOM 0 HA3 GLY A 5 13.050 -3.322 4.780 1.00 75.14 H new ATOM 75 N LYS A 6 15.535 -2.909 5.479 1.00 71.32 N ATOM 76 CA LYS A 6 16.980 -2.716 5.440 1.00 74.13 C ATOM 77 C LYS A 6 17.693 -4.017 5.088 1.00 62.43 C ATOM 78 O LYS A 6 17.203 -5.107 5.387 1.00 3.32 O ATOM 79 CB LYS A 6 17.482 -2.195 6.788 1.00 32.22 C ATOM 80 CG LYS A 6 16.580 -1.142 7.408 1.00 74.13 C ATOM 81 CD LYS A 6 15.532 -1.768 8.313 1.00 2.13 C ATOM 82 CE LYS A 6 15.136 -0.827 9.441 1.00 50.24 C ATOM 83 NZ LYS A 6 14.224 -1.484 10.417 1.00 24.35 N ATOM 0 H LYS A 6 15.240 -3.805 5.868 1.00 71.32 H new ATOM 0 HA LYS A 6 17.203 -1.980 4.667 1.00 74.13 H new ATOM 0 HB2 LYS A 6 17.577 -3.033 7.479 1.00 32.22 H new ATOM 0 HB3 LYS A 6 18.479 -1.775 6.657 1.00 32.22 H new ATOM 0 HG2 LYS A 6 17.183 -0.437 7.981 1.00 74.13 H new ATOM 0 HG3 LYS A 6 16.088 -0.573 6.619 1.00 74.13 H new ATOM 0 HD2 LYS A 6 14.650 -2.026 7.726 1.00 2.13 H new ATOM 0 HD3 LYS A 6 15.919 -2.697 8.732 1.00 2.13 H new ATOM 0 HE2 LYS A 6 16.032 -0.481 9.957 1.00 50.24 H new ATOM 0 HE3 LYS A 6 14.648 0.054 9.024 1.00 50.24 H new ATOM 0 HZ1 LYS A 6 13.977 -0.810 11.170 1.00 24.35 H new ATOM 0 HZ2 LYS A 6 13.358 -1.791 9.930 1.00 24.35 H new ATOM 0 HZ3 LYS A 6 14.699 -2.310 10.834 1.00 24.35 H new ATOM 97 N CYS A 7 18.854 -3.897 4.452 1.00 74.24 N ATOM 98 CA CYS A 7 19.636 -5.063 4.060 1.00 72.34 C ATOM 99 C CYS A 7 20.881 -5.201 4.930 1.00 3.35 C ATOM 100 O CYS A 7 21.023 -4.516 5.944 1.00 1.21 O ATOM 101 CB CYS A 7 20.038 -4.962 2.587 1.00 4.10 C ATOM 102 SG CYS A 7 19.025 -3.800 1.617 1.00 15.13 S ATOM 0 H CYS A 7 19.274 -3.003 4.197 1.00 74.24 H new ATOM 0 HA CYS A 7 19.016 -5.949 4.201 1.00 72.34 H new ATOM 0 HB2 CYS A 7 21.082 -4.655 2.527 1.00 4.10 H new ATOM 0 HB3 CYS A 7 19.970 -5.951 2.134 1.00 4.10 H new ATOM 107 N THR A 8 21.783 -6.091 4.528 1.00 31.11 N ATOM 108 CA THR A 8 23.016 -6.320 5.271 1.00 53.31 C ATOM 109 C THR A 8 24.206 -6.466 4.330 1.00 72.04 C ATOM 110 O THR A 8 24.188 -7.287 3.412 1.00 21.24 O ATOM 111 CB THR A 8 22.915 -7.579 6.152 1.00 2.15 C ATOM 112 OG1 THR A 8 21.581 -8.097 6.116 1.00 71.32 O ATOM 113 CG2 THR A 8 23.304 -7.266 7.590 1.00 53.25 C ATOM 0 H THR A 8 21.682 -6.665 3.691 1.00 31.11 H new ATOM 0 HA THR A 8 23.166 -5.450 5.910 1.00 53.31 H new ATOM 0 HB THR A 8 23.605 -8.326 5.760 1.00 2.15 H new ATOM 0 HG1 THR A 8 21.526 -8.898 6.677 1.00 71.32 H new ATOM 0 HG21 THR A 8 23.225 -8.170 8.193 1.00 53.25 H new ATOM 0 HG22 THR A 8 24.330 -6.900 7.618 1.00 53.25 H new ATOM 0 HG23 THR A 8 22.636 -6.503 7.990 1.00 53.25 H new ATOM 121 N LYS A 9 25.240 -5.665 4.562 1.00 21.01 N ATOM 122 CA LYS A 9 26.441 -5.706 3.736 1.00 20.03 C ATOM 123 C LYS A 9 27.087 -7.087 3.783 1.00 75.20 C ATOM 124 O LYS A 9 27.899 -7.433 2.925 1.00 53.52 O ATOM 125 CB LYS A 9 27.442 -4.647 4.203 1.00 25.34 C ATOM 126 CG LYS A 9 27.742 -4.708 5.691 1.00 22.02 C ATOM 127 CD LYS A 9 29.229 -4.557 5.967 1.00 32.41 C ATOM 128 CE LYS A 9 29.602 -5.120 7.330 1.00 4.41 C ATOM 129 NZ LYS A 9 31.058 -5.420 7.426 1.00 12.13 N ATOM 0 H LYS A 9 25.271 -4.979 5.316 1.00 21.01 H new ATOM 0 HA LYS A 9 26.151 -5.495 2.707 1.00 20.03 H new ATOM 0 HB2 LYS A 9 28.372 -4.769 3.648 1.00 25.34 H new ATOM 0 HB3 LYS A 9 27.052 -3.658 3.960 1.00 25.34 H new ATOM 0 HG2 LYS A 9 27.194 -3.919 6.206 1.00 22.02 H new ATOM 0 HG3 LYS A 9 27.391 -5.657 6.095 1.00 22.02 H new ATOM 0 HD2 LYS A 9 29.798 -5.070 5.192 1.00 32.41 H new ATOM 0 HD3 LYS A 9 29.504 -3.503 5.920 1.00 32.41 H new ATOM 0 HE2 LYS A 9 29.326 -4.406 8.106 1.00 4.41 H new ATOM 0 HE3 LYS A 9 29.031 -6.029 7.516 1.00 4.41 H new ATOM 0 HZ1 LYS A 9 31.272 -5.802 8.369 1.00 12.13 H new ATOM 0 HZ2 LYS A 9 31.317 -6.121 6.702 1.00 12.13 H new ATOM 0 HZ3 LYS A 9 31.603 -4.547 7.274 1.00 12.13 H new ATOM 143 N SER A 10 26.719 -7.874 4.790 1.00 51.44 N ATOM 144 CA SER A 10 27.264 -9.217 4.949 1.00 43.41 C ATOM 145 C SER A 10 27.170 -10.000 3.643 1.00 43.41 C ATOM 146 O SER A 10 28.170 -10.203 2.953 1.00 12.33 O ATOM 147 CB SER A 10 26.522 -9.963 6.059 1.00 73.11 C ATOM 148 OG SER A 10 26.972 -9.553 7.339 1.00 71.45 O ATOM 0 H SER A 10 26.046 -7.604 5.507 1.00 51.44 H new ATOM 0 HA SER A 10 28.315 -9.126 5.222 1.00 43.41 H new ATOM 0 HB2 SER A 10 25.451 -9.780 5.971 1.00 73.11 H new ATOM 0 HB3 SER A 10 26.673 -11.036 5.944 1.00 73.11 H new ATOM 0 HG SER A 10 26.481 -10.043 8.031 1.00 71.45 H new ATOM 154 N LYS A 11 25.961 -10.437 3.309 1.00 61.52 N ATOM 155 CA LYS A 11 25.733 -11.197 2.085 1.00 20.55 C ATOM 156 C LYS A 11 24.647 -10.547 1.235 1.00 11.51 C ATOM 157 O LYS A 11 24.150 -11.145 0.282 1.00 33.13 O ATOM 158 CB LYS A 11 25.338 -12.637 2.421 1.00 22.43 C ATOM 159 CG LYS A 11 26.526 -13.557 2.645 1.00 70.31 C ATOM 160 CD LYS A 11 26.385 -14.850 1.859 1.00 25.32 C ATOM 161 CE LYS A 11 26.760 -16.059 2.703 1.00 13.04 C ATOM 162 NZ LYS A 11 25.775 -16.300 3.794 1.00 74.53 N ATOM 0 H LYS A 11 25.123 -10.278 3.869 1.00 61.52 H new ATOM 0 HA LYS A 11 26.661 -11.204 1.514 1.00 20.55 H new ATOM 0 HB2 LYS A 11 24.717 -12.635 3.317 1.00 22.43 H new ATOM 0 HB3 LYS A 11 24.728 -13.036 1.611 1.00 22.43 H new ATOM 0 HG2 LYS A 11 27.443 -13.048 2.348 1.00 70.31 H new ATOM 0 HG3 LYS A 11 26.617 -13.784 3.707 1.00 70.31 H new ATOM 0 HD2 LYS A 11 25.358 -14.954 1.509 1.00 25.32 H new ATOM 0 HD3 LYS A 11 27.021 -14.811 0.975 1.00 25.32 H new ATOM 0 HE2 LYS A 11 26.820 -16.942 2.066 1.00 13.04 H new ATOM 0 HE3 LYS A 11 27.750 -15.908 3.134 1.00 13.04 H new ATOM 0 HZ1 LYS A 11 25.845 -17.288 4.113 1.00 74.53 H new ATOM 0 HZ2 LYS A 11 25.978 -15.664 4.591 1.00 74.53 H new ATOM 0 HZ3 LYS A 11 24.814 -16.117 3.441 1.00 74.53 H new ATOM 176 N ASN A 12 24.285 -9.317 1.586 1.00 53.34 N ATOM 177 CA ASN A 12 23.258 -8.584 0.853 1.00 31.43 C ATOM 178 C ASN A 12 21.912 -9.297 0.945 1.00 51.13 C ATOM 179 O ASN A 12 21.724 -10.366 0.365 1.00 43.32 O ATOM 180 CB ASN A 12 23.664 -8.424 -0.613 1.00 62.00 C ATOM 181 CG ASN A 12 22.475 -8.483 -1.552 1.00 50.52 C ATOM 182 OD1 ASN A 12 22.251 -9.488 -2.226 1.00 42.05 O ATOM 183 ND2 ASN A 12 21.705 -7.401 -1.600 1.00 65.33 N ATOM 0 H ASN A 12 24.687 -8.807 2.373 1.00 53.34 H new ATOM 0 HA ASN A 12 23.159 -7.597 1.305 1.00 31.43 H new ATOM 0 HB2 ASN A 12 24.179 -7.472 -0.743 1.00 62.00 H new ATOM 0 HB3 ASN A 12 24.373 -9.209 -0.879 1.00 62.00 H new ATOM 0 HD21 ASN A 12 20.890 -7.382 -2.214 1.00 65.33 H new ATOM 0 HD22 ASN A 12 21.929 -6.590 -1.023 1.00 65.33 H new ATOM 190 N GLU A 13 20.979 -8.696 1.677 1.00 72.04 N ATOM 191 CA GLU A 13 19.650 -9.274 1.844 1.00 44.24 C ATOM 192 C GLU A 13 18.701 -8.275 2.498 1.00 11.53 C ATOM 193 O GLU A 13 18.661 -8.149 3.723 1.00 42.13 O ATOM 194 CB GLU A 13 19.727 -10.549 2.686 1.00 12.22 C ATOM 195 CG GLU A 13 18.869 -11.684 2.152 1.00 42.41 C ATOM 196 CD GLU A 13 18.686 -12.801 3.160 1.00 21.14 C ATOM 197 OE1 GLU A 13 18.795 -12.528 4.374 1.00 3.32 O ATOM 198 OE2 GLU A 13 18.434 -13.948 2.737 1.00 70.25 O ATOM 0 H GLU A 13 21.118 -7.810 2.163 1.00 72.04 H new ATOM 0 HA GLU A 13 19.263 -9.523 0.856 1.00 44.24 H new ATOM 0 HB2 GLU A 13 20.764 -10.880 2.734 1.00 12.22 H new ATOM 0 HB3 GLU A 13 19.418 -10.320 3.706 1.00 12.22 H new ATOM 0 HG2 GLU A 13 17.892 -11.293 1.867 1.00 42.41 H new ATOM 0 HG3 GLU A 13 19.327 -12.087 1.248 1.00 42.41 H new ATOM 205 N CYS A 14 17.938 -7.565 1.674 1.00 73.02 N ATOM 206 CA CYS A 14 16.989 -6.576 2.170 1.00 12.21 C ATOM 207 C CYS A 14 15.694 -7.244 2.625 1.00 65.00 C ATOM 208 O CYS A 14 14.941 -7.782 1.813 1.00 41.51 O ATOM 209 CB CYS A 14 16.687 -5.539 1.086 1.00 31.22 C ATOM 210 SG CYS A 14 17.553 -3.953 1.312 1.00 4.25 S ATOM 0 H CYS A 14 17.959 -7.656 0.658 1.00 73.02 H new ATOM 0 HA CYS A 14 17.440 -6.075 3.027 1.00 12.21 H new ATOM 0 HB2 CYS A 14 16.959 -5.954 0.115 1.00 31.22 H new ATOM 0 HB3 CYS A 14 15.613 -5.354 1.064 1.00 31.22 H new ATOM 215 N LYS A 15 15.442 -7.206 3.929 1.00 63.20 N ATOM 216 CA LYS A 15 14.239 -7.806 4.494 1.00 42.32 C ATOM 217 C LYS A 15 13.062 -6.838 4.419 1.00 64.11 C ATOM 218 O LYS A 15 13.244 -5.621 4.452 1.00 1.23 O ATOM 219 CB LYS A 15 14.483 -8.217 5.948 1.00 45.34 C ATOM 220 CG LYS A 15 13.250 -8.772 6.638 1.00 11.43 C ATOM 221 CD LYS A 15 12.535 -7.702 7.447 1.00 21.22 C ATOM 222 CE LYS A 15 13.360 -7.268 8.649 1.00 1.01 C ATOM 223 NZ LYS A 15 13.598 -5.798 8.657 1.00 53.12 N ATOM 0 H LYS A 15 16.055 -6.766 4.615 1.00 63.20 H new ATOM 0 HA LYS A 15 13.996 -8.693 3.908 1.00 42.32 H new ATOM 0 HB2 LYS A 15 15.274 -8.967 5.977 1.00 45.34 H new ATOM 0 HB3 LYS A 15 14.843 -7.352 6.506 1.00 45.34 H new ATOM 0 HG2 LYS A 15 12.568 -9.182 5.893 1.00 11.43 H new ATOM 0 HG3 LYS A 15 13.538 -9.594 7.294 1.00 11.43 H new ATOM 0 HD2 LYS A 15 12.333 -6.839 6.813 1.00 21.22 H new ATOM 0 HD3 LYS A 15 11.571 -8.083 7.784 1.00 21.22 H new ATOM 0 HE2 LYS A 15 12.846 -7.558 9.566 1.00 1.01 H new ATOM 0 HE3 LYS A 15 14.316 -7.791 8.641 1.00 1.01 H new ATOM 0 HZ1 LYS A 15 14.164 -5.542 9.492 1.00 53.12 H new ATOM 0 HZ2 LYS A 15 14.111 -5.525 7.794 1.00 53.12 H new ATOM 0 HZ3 LYS A 15 12.686 -5.299 8.691 1.00 53.12 H new ATOM 237 N TYR A 16 11.857 -7.387 4.319 1.00 52.20 N ATOM 238 CA TYR A 16 10.650 -6.572 4.239 1.00 45.24 C ATOM 239 C TYR A 16 9.408 -7.408 4.529 1.00 52.02 C ATOM 240 O TYR A 16 9.505 -8.563 4.944 1.00 14.14 O ATOM 241 CB TYR A 16 10.535 -5.930 2.855 1.00 11.52 C ATOM 242 CG TYR A 16 10.097 -6.893 1.775 1.00 42.20 C ATOM 243 CD1 TYR A 16 8.903 -6.703 1.090 1.00 42.10 C ATOM 244 CD2 TYR A 16 10.877 -7.993 1.440 1.00 13.00 C ATOM 245 CE1 TYR A 16 8.499 -7.581 0.103 1.00 52.32 C ATOM 246 CE2 TYR A 16 10.481 -8.875 0.453 1.00 11.13 C ATOM 247 CZ TYR A 16 9.291 -8.665 -0.212 1.00 42.33 C ATOM 248 OH TYR A 16 8.893 -9.542 -1.195 1.00 12.11 O ATOM 0 H TYR A 16 11.689 -8.393 4.291 1.00 52.20 H new ATOM 0 HA TYR A 16 10.721 -5.787 4.992 1.00 45.24 H new ATOM 0 HB2 TYR A 16 9.824 -5.105 2.904 1.00 11.52 H new ATOM 0 HB3 TYR A 16 11.500 -5.504 2.580 1.00 11.52 H new ATOM 0 HD1 TYR A 16 8.280 -5.855 1.333 1.00 42.10 H new ATOM 0 HD2 TYR A 16 11.809 -8.161 1.960 1.00 13.00 H new ATOM 0 HE1 TYR A 16 7.568 -7.419 -0.419 1.00 52.32 H new ATOM 0 HE2 TYR A 16 11.100 -9.724 0.204 1.00 11.13 H new ATOM 0 HH TYR A 16 9.564 -10.249 -1.294 1.00 12.11 H new ATOM 258 N LYS A 17 8.239 -6.816 4.306 1.00 23.11 N ATOM 259 CA LYS A 17 6.975 -7.504 4.541 1.00 64.22 C ATOM 260 C LYS A 17 6.090 -7.455 3.299 1.00 25.23 C ATOM 261 O LYS A 17 6.060 -6.453 2.587 1.00 14.41 O ATOM 262 CB LYS A 17 6.242 -6.876 5.728 1.00 31.10 C ATOM 263 CG LYS A 17 5.503 -5.596 5.378 1.00 31.13 C ATOM 264 CD LYS A 17 6.466 -4.470 5.043 1.00 43.14 C ATOM 265 CE LYS A 17 5.881 -3.112 5.397 1.00 51.52 C ATOM 266 NZ LYS A 17 6.010 -2.814 6.850 1.00 1.22 N ATOM 0 H LYS A 17 8.141 -5.861 3.963 1.00 23.11 H new ATOM 0 HA LYS A 17 7.194 -8.547 4.768 1.00 64.22 H new ATOM 0 HB2 LYS A 17 5.531 -7.598 6.129 1.00 31.10 H new ATOM 0 HB3 LYS A 17 6.962 -6.665 6.519 1.00 31.10 H new ATOM 0 HG2 LYS A 17 4.843 -5.776 4.529 1.00 31.13 H new ATOM 0 HG3 LYS A 17 4.871 -5.299 6.215 1.00 31.13 H new ATOM 0 HD2 LYS A 17 7.401 -4.617 5.584 1.00 43.14 H new ATOM 0 HD3 LYS A 17 6.705 -4.498 3.980 1.00 43.14 H new ATOM 0 HE2 LYS A 17 6.387 -2.337 4.821 1.00 51.52 H new ATOM 0 HE3 LYS A 17 4.829 -3.084 5.113 1.00 51.52 H new ATOM 0 HZ1 LYS A 17 5.599 -1.880 7.051 1.00 1.22 H new ATOM 0 HZ2 LYS A 17 5.506 -3.539 7.399 1.00 1.22 H new ATOM 0 HZ3 LYS A 17 7.015 -2.815 7.117 1.00 1.22 H new ATOM 280 N ASN A 18 5.371 -8.544 3.047 1.00 23.14 N ATOM 281 CA ASN A 18 4.485 -8.624 1.892 1.00 32.21 C ATOM 282 C ASN A 18 3.024 -8.527 2.320 1.00 74.10 C ATOM 283 O ASN A 18 2.278 -7.679 1.830 1.00 12.22 O ATOM 284 CB ASN A 18 4.720 -9.931 1.133 1.00 73.54 C ATOM 285 CG ASN A 18 4.802 -11.131 2.057 1.00 2.43 C ATOM 286 OD1 ASN A 18 3.828 -11.864 2.230 1.00 45.15 O ATOM 287 ND2 ASN A 18 5.969 -11.335 2.658 1.00 72.22 N ATOM 0 H ASN A 18 5.385 -9.383 3.627 1.00 23.14 H new ATOM 0 HA ASN A 18 4.709 -7.784 1.234 1.00 32.21 H new ATOM 0 HB2 ASN A 18 3.912 -10.082 0.417 1.00 73.54 H new ATOM 0 HB3 ASN A 18 5.644 -9.854 0.560 1.00 73.54 H new ATOM 0 HD21 ASN A 18 6.085 -12.125 3.293 1.00 72.22 H new ATOM 0 HD22 ASN A 18 6.749 -10.701 2.485 1.00 72.22 H new ATOM 294 N ASP A 19 2.622 -9.401 3.237 1.00 40.34 N ATOM 295 CA ASP A 19 1.251 -9.413 3.732 1.00 14.13 C ATOM 296 C ASP A 19 1.025 -8.284 4.733 1.00 34.23 C ATOM 297 O ASP A 19 0.030 -7.563 4.657 1.00 63.23 O ATOM 298 CB ASP A 19 0.933 -10.760 4.383 1.00 0.14 C ATOM 299 CG ASP A 19 0.289 -11.733 3.416 1.00 74.02 C ATOM 300 OD1 ASP A 19 -0.947 -11.671 3.246 1.00 34.15 O ATOM 301 OD2 ASP A 19 1.020 -12.556 2.827 1.00 2.11 O ATOM 0 H ASP A 19 3.226 -10.110 3.652 1.00 40.34 H new ATOM 0 HA ASP A 19 0.583 -9.262 2.884 1.00 14.13 H new ATOM 0 HB2 ASP A 19 1.852 -11.196 4.775 1.00 0.14 H new ATOM 0 HB3 ASP A 19 0.268 -10.602 5.232 1.00 0.14 H new ATOM 306 N ALA A 20 1.954 -8.138 5.672 1.00 33.03 N ATOM 307 CA ALA A 20 1.856 -7.097 6.688 1.00 43.12 C ATOM 308 C ALA A 20 3.053 -7.137 7.632 1.00 45.25 C ATOM 309 O ALA A 20 3.608 -6.099 7.991 1.00 72.10 O ATOM 310 CB ALA A 20 0.560 -7.243 7.471 1.00 53.25 C ATOM 0 H ALA A 20 2.783 -8.727 5.750 1.00 33.03 H new ATOM 0 HA ALA A 20 1.856 -6.131 6.183 1.00 43.12 H new ATOM 0 HB1 ALA A 20 0.501 -6.459 8.226 1.00 53.25 H new ATOM 0 HB2 ALA A 20 -0.288 -7.157 6.791 1.00 53.25 H new ATOM 0 HB3 ALA A 20 0.537 -8.218 7.958 1.00 53.25 H new ATOM 316 N GLY A 21 3.447 -8.343 8.030 1.00 2.33 N ATOM 317 CA GLY A 21 4.576 -8.495 8.930 1.00 50.34 C ATOM 318 C GLY A 21 5.413 -9.717 8.608 1.00 11.01 C ATOM 319 O GLY A 21 6.277 -10.111 9.391 1.00 3.25 O ATOM 0 H GLY A 21 3.005 -9.217 7.746 1.00 2.33 H new ATOM 0 HA2 GLY A 21 5.202 -7.605 8.876 1.00 50.34 H new ATOM 0 HA3 GLY A 21 4.213 -8.567 9.955 1.00 50.34 H new ATOM 323 N LYS A 22 5.156 -10.321 7.453 1.00 51.22 N ATOM 324 CA LYS A 22 5.891 -11.506 7.028 1.00 22.24 C ATOM 325 C LYS A 22 7.344 -11.163 6.717 1.00 4.33 C ATOM 326 O LYS A 22 7.647 -10.593 5.669 1.00 54.23 O ATOM 327 CB LYS A 22 5.229 -12.129 5.797 1.00 35.05 C ATOM 328 CG LYS A 22 4.248 -13.240 6.131 1.00 22.22 C ATOM 329 CD LYS A 22 4.299 -14.356 5.101 1.00 33.34 C ATOM 330 CE LYS A 22 3.048 -15.221 5.154 1.00 4.35 C ATOM 331 NZ LYS A 22 2.599 -15.631 3.795 1.00 4.21 N ATOM 0 H LYS A 22 4.443 -10.009 6.794 1.00 51.22 H new ATOM 0 HA LYS A 22 5.873 -12.226 7.846 1.00 22.24 H new ATOM 0 HB2 LYS A 22 4.707 -11.350 5.242 1.00 35.05 H new ATOM 0 HB3 LYS A 22 6.003 -12.525 5.140 1.00 35.05 H new ATOM 0 HG2 LYS A 22 4.476 -13.643 7.118 1.00 22.22 H new ATOM 0 HG3 LYS A 22 3.238 -12.833 6.178 1.00 22.22 H new ATOM 0 HD2 LYS A 22 4.405 -13.928 4.104 1.00 33.34 H new ATOM 0 HD3 LYS A 22 5.179 -14.975 5.277 1.00 33.34 H new ATOM 0 HE2 LYS A 22 3.246 -16.109 5.754 1.00 4.35 H new ATOM 0 HE3 LYS A 22 2.248 -14.672 5.651 1.00 4.35 H new ATOM 0 HZ1 LYS A 22 1.745 -16.219 3.874 1.00 4.21 H new ATOM 0 HZ2 LYS A 22 2.386 -14.784 3.230 1.00 4.21 H new ATOM 0 HZ3 LYS A 22 3.353 -16.177 3.330 1.00 4.21 H new ATOM 345 N ASP A 23 8.240 -11.514 7.634 1.00 54.03 N ATOM 346 CA ASP A 23 9.662 -11.245 7.456 1.00 51.02 C ATOM 347 C ASP A 23 10.201 -11.966 6.224 1.00 3.23 C ATOM 348 O ASP A 23 10.583 -13.135 6.292 1.00 14.24 O ATOM 349 CB ASP A 23 10.444 -11.676 8.698 1.00 75.24 C ATOM 350 CG ASP A 23 10.195 -13.126 9.064 1.00 74.21 C ATOM 351 OD1 ASP A 23 11.056 -13.974 8.749 1.00 73.32 O ATOM 352 OD2 ASP A 23 9.139 -13.413 9.666 1.00 2.33 O ATOM 0 H ASP A 23 8.006 -11.985 8.508 1.00 54.03 H new ATOM 0 HA ASP A 23 9.789 -10.172 7.311 1.00 51.02 H new ATOM 0 HB2 ASP A 23 11.509 -11.526 8.523 1.00 75.24 H new ATOM 0 HB3 ASP A 23 10.166 -11.039 9.538 1.00 75.24 H new ATOM 357 N THR A 24 10.230 -11.261 5.097 1.00 33.12 N ATOM 358 CA THR A 24 10.720 -11.834 3.850 1.00 52.31 C ATOM 359 C THR A 24 12.028 -11.179 3.421 1.00 21.32 C ATOM 360 O THR A 24 12.136 -9.954 3.379 1.00 3.53 O ATOM 361 CB THR A 24 9.687 -11.681 2.717 1.00 1.54 C ATOM 362 OG1 THR A 24 8.479 -12.369 3.059 1.00 22.44 O ATOM 363 CG2 THR A 24 10.235 -12.227 1.408 1.00 61.03 C ATOM 0 H THR A 24 9.920 -10.292 5.023 1.00 33.12 H new ATOM 0 HA THR A 24 10.891 -12.894 4.035 1.00 52.31 H new ATOM 0 HB THR A 24 9.476 -10.619 2.589 1.00 1.54 H new ATOM 0 HG1 THR A 24 8.123 -12.819 2.265 1.00 22.44 H new ATOM 0 HG21 THR A 24 9.488 -12.108 0.623 1.00 61.03 H new ATOM 0 HG22 THR A 24 11.138 -11.681 1.135 1.00 61.03 H new ATOM 0 HG23 THR A 24 10.472 -13.284 1.526 1.00 61.03 H new ATOM 371 N PHE A 25 13.020 -12.004 3.103 1.00 43.04 N ATOM 372 CA PHE A 25 14.323 -11.505 2.677 1.00 54.32 C ATOM 373 C PHE A 25 14.421 -11.470 1.154 1.00 34.15 C ATOM 374 O PHE A 25 14.151 -12.466 0.482 1.00 42.31 O ATOM 375 CB PHE A 25 15.440 -12.378 3.251 1.00 10.14 C ATOM 376 CG PHE A 25 15.233 -12.744 4.693 1.00 4.34 C ATOM 377 CD1 PHE A 25 14.847 -11.785 5.617 1.00 62.45 C ATOM 378 CD2 PHE A 25 15.426 -14.046 5.126 1.00 41.11 C ATOM 379 CE1 PHE A 25 14.656 -12.119 6.944 1.00 11.33 C ATOM 380 CE2 PHE A 25 15.236 -14.385 6.452 1.00 31.21 C ATOM 381 CZ PHE A 25 14.852 -13.420 7.363 1.00 74.24 C ATOM 0 H PHE A 25 12.947 -13.021 3.132 1.00 43.04 H new ATOM 0 HA PHE A 25 14.436 -10.489 3.054 1.00 54.32 H new ATOM 0 HB2 PHE A 25 15.517 -13.291 2.660 1.00 10.14 H new ATOM 0 HB3 PHE A 25 16.389 -11.852 3.150 1.00 10.14 H new ATOM 0 HD1 PHE A 25 14.694 -10.765 5.296 1.00 62.45 H new ATOM 0 HD2 PHE A 25 15.728 -14.804 4.419 1.00 41.11 H new ATOM 0 HE1 PHE A 25 14.354 -11.363 7.653 1.00 11.33 H new ATOM 0 HE2 PHE A 25 15.388 -15.404 6.776 1.00 31.21 H new ATOM 0 HZ PHE A 25 14.705 -13.683 8.400 1.00 74.24 H new ATOM 391 N ILE A 26 14.807 -10.317 0.619 1.00 62.34 N ATOM 392 CA ILE A 26 14.941 -10.153 -0.823 1.00 43.34 C ATOM 393 C ILE A 26 16.207 -9.378 -1.173 1.00 4.11 C ATOM 394 O ILE A 26 16.372 -8.224 -0.777 1.00 51.20 O ATOM 395 CB ILE A 26 13.725 -9.423 -1.422 1.00 54.33 C ATOM 396 CG1 ILE A 26 13.984 -9.072 -2.889 1.00 33.21 C ATOM 397 CG2 ILE A 26 13.411 -8.169 -0.620 1.00 4.24 C ATOM 398 CD1 ILE A 26 14.355 -10.267 -3.739 1.00 51.23 C ATOM 0 H ILE A 26 15.032 -9.483 1.162 1.00 62.34 H new ATOM 0 HA ILE A 26 15.000 -11.154 -1.250 1.00 43.34 H new ATOM 0 HB ILE A 26 12.862 -10.087 -1.374 1.00 54.33 H new ATOM 0 HG12 ILE A 26 13.092 -8.603 -3.305 1.00 33.21 H new ATOM 0 HG13 ILE A 26 14.786 -8.335 -2.942 1.00 33.21 H new ATOM 0 HG21 ILE A 26 12.549 -7.664 -1.056 1.00 4.24 H new ATOM 0 HG22 ILE A 26 13.188 -8.443 0.411 1.00 4.24 H new ATOM 0 HG23 ILE A 26 14.271 -7.500 -0.639 1.00 4.24 H new ATOM 0 HD11 ILE A 26 14.524 -9.944 -4.766 1.00 51.23 H new ATOM 0 HD12 ILE A 26 15.264 -10.724 -3.348 1.00 51.23 H new ATOM 0 HD13 ILE A 26 13.544 -10.995 -3.716 1.00 51.23 H new ATOM 410 N LYS A 27 17.100 -10.020 -1.919 1.00 41.30 N ATOM 411 CA LYS A 27 18.351 -9.391 -2.326 1.00 23.30 C ATOM 412 C LYS A 27 18.087 -8.163 -3.191 1.00 61.33 C ATOM 413 O LYS A 27 16.962 -7.667 -3.255 1.00 41.44 O ATOM 414 CB LYS A 27 19.222 -10.390 -3.092 1.00 21.04 C ATOM 415 CG LYS A 27 19.318 -11.751 -2.423 1.00 51.35 C ATOM 416 CD LYS A 27 20.385 -12.616 -3.072 1.00 20.51 C ATOM 417 CE LYS A 27 21.401 -13.107 -2.051 1.00 75.35 C ATOM 418 NZ LYS A 27 22.064 -14.366 -2.491 1.00 3.13 N ATOM 0 H LYS A 27 16.980 -10.976 -2.254 1.00 41.30 H new ATOM 0 HA LYS A 27 18.878 -9.073 -1.426 1.00 23.30 H new ATOM 0 HB2 LYS A 27 18.818 -10.516 -4.097 1.00 21.04 H new ATOM 0 HB3 LYS A 27 20.225 -9.976 -3.201 1.00 21.04 H new ATOM 0 HG2 LYS A 27 19.546 -11.622 -1.365 1.00 51.35 H new ATOM 0 HG3 LYS A 27 18.354 -12.255 -2.482 1.00 51.35 H new ATOM 0 HD2 LYS A 27 19.915 -13.470 -3.560 1.00 20.51 H new ATOM 0 HD3 LYS A 27 20.894 -12.046 -3.849 1.00 20.51 H new ATOM 0 HE2 LYS A 27 22.155 -12.337 -1.889 1.00 75.35 H new ATOM 0 HE3 LYS A 27 20.904 -13.273 -1.095 1.00 75.35 H new ATOM 0 HZ1 LYS A 27 22.749 -14.668 -1.769 1.00 3.13 H new ATOM 0 HZ2 LYS A 27 21.348 -15.109 -2.621 1.00 3.13 H new ATOM 0 HZ3 LYS A 27 22.559 -14.201 -3.391 1.00 3.13 H new ATOM 432 N CYS A 28 19.130 -7.679 -3.857 1.00 1.52 N ATOM 433 CA CYS A 28 19.011 -6.509 -4.719 1.00 62.35 C ATOM 434 C CYS A 28 19.151 -6.900 -6.188 1.00 30.31 C ATOM 435 O CYS A 28 20.208 -6.744 -6.800 1.00 13.40 O ATOM 436 CB CYS A 28 20.072 -5.470 -4.354 1.00 4.31 C ATOM 437 SG CYS A 28 19.518 -3.744 -4.540 1.00 64.43 S ATOM 0 H CYS A 28 20.067 -8.079 -3.816 1.00 1.52 H new ATOM 0 HA CYS A 28 18.022 -6.077 -4.568 1.00 62.35 H new ATOM 0 HB2 CYS A 28 20.383 -5.631 -3.322 1.00 4.31 H new ATOM 0 HB3 CYS A 28 20.950 -5.628 -4.980 1.00 4.31 H new ATOM 442 N PRO A 29 18.060 -7.422 -6.768 1.00 14.42 N ATOM 443 CA PRO A 29 18.034 -7.845 -8.171 1.00 25.00 C ATOM 444 C PRO A 29 18.102 -6.665 -9.134 1.00 44.30 C ATOM 445 O PRO A 29 18.410 -6.830 -10.315 1.00 2.04 O ATOM 446 CB PRO A 29 16.689 -8.564 -8.300 1.00 64.15 C ATOM 447 CG PRO A 29 15.837 -7.968 -7.234 1.00 21.33 C ATOM 448 CD PRO A 29 16.766 -7.637 -6.098 1.00 72.14 C ATOM 0 HA PRO A 29 18.892 -8.468 -8.425 1.00 25.00 H new ATOM 0 HB2 PRO A 29 16.252 -8.412 -9.287 1.00 64.15 H new ATOM 0 HB3 PRO A 29 16.800 -9.640 -8.163 1.00 64.15 H new ATOM 0 HG2 PRO A 29 15.328 -7.074 -7.595 1.00 21.33 H new ATOM 0 HG3 PRO A 29 15.064 -8.668 -6.915 1.00 21.33 H new ATOM 0 HD2 PRO A 29 16.440 -6.748 -5.558 1.00 72.14 H new ATOM 0 HD3 PRO A 29 16.819 -8.449 -5.372 1.00 72.14 H new ATOM 456 N LYS A 30 17.814 -5.473 -8.623 1.00 14.31 N ATOM 457 CA LYS A 30 17.843 -4.263 -9.437 1.00 24.24 C ATOM 458 C LYS A 30 19.229 -4.044 -10.035 1.00 61.34 C ATOM 459 O LYS A 30 19.407 -4.106 -11.252 1.00 64.41 O ATOM 460 CB LYS A 30 17.441 -3.049 -8.597 1.00 4.33 C ATOM 461 CG LYS A 30 15.942 -2.924 -8.387 1.00 3.51 C ATOM 462 CD LYS A 30 15.241 -2.442 -9.646 1.00 43.20 C ATOM 463 CE LYS A 30 14.545 -1.109 -9.421 1.00 12.42 C ATOM 464 NZ LYS A 30 13.357 -0.947 -10.304 1.00 34.42 N ATOM 0 H LYS A 30 17.558 -5.319 -7.648 1.00 14.31 H new ATOM 0 HA LYS A 30 17.130 -4.385 -10.252 1.00 24.24 H new ATOM 0 HB2 LYS A 30 17.932 -3.111 -7.626 1.00 4.33 H new ATOM 0 HB3 LYS A 30 17.808 -2.145 -9.082 1.00 4.33 H new ATOM 0 HG2 LYS A 30 15.534 -3.890 -8.089 1.00 3.51 H new ATOM 0 HG3 LYS A 30 15.745 -2.229 -7.571 1.00 3.51 H new ATOM 0 HD2 LYS A 30 15.967 -2.343 -10.453 1.00 43.20 H new ATOM 0 HD3 LYS A 30 14.511 -3.186 -9.964 1.00 43.20 H new ATOM 0 HE2 LYS A 30 14.236 -1.032 -8.379 1.00 12.42 H new ATOM 0 HE3 LYS A 30 15.248 -0.297 -9.606 1.00 12.42 H new ATOM 0 HZ1 LYS A 30 13.237 0.058 -10.543 1.00 34.42 H new ATOM 0 HZ2 LYS A 30 13.495 -1.496 -11.176 1.00 34.42 H new ATOM 0 HZ3 LYS A 30 12.508 -1.290 -9.810 1.00 34.42 H new ATOM 478 N PHE A 31 20.208 -3.789 -9.173 1.00 73.33 N ATOM 479 CA PHE A 31 21.578 -3.562 -9.618 1.00 11.25 C ATOM 480 C PHE A 31 22.441 -4.795 -9.371 1.00 64.51 C ATOM 481 O PHE A 31 22.051 -5.703 -8.637 1.00 32.22 O ATOM 482 CB PHE A 31 22.177 -2.353 -8.895 1.00 32.52 C ATOM 483 CG PHE A 31 21.151 -1.348 -8.457 1.00 12.22 C ATOM 484 CD1 PHE A 31 20.504 -1.484 -7.239 1.00 53.22 C ATOM 485 CD2 PHE A 31 20.833 -0.267 -9.263 1.00 41.40 C ATOM 486 CE1 PHE A 31 19.559 -0.560 -6.833 1.00 3.10 C ATOM 487 CE2 PHE A 31 19.890 0.661 -8.862 1.00 31.41 C ATOM 488 CZ PHE A 31 19.251 0.513 -7.646 1.00 44.21 C ATOM 0 H PHE A 31 20.078 -3.734 -8.163 1.00 73.33 H new ATOM 0 HA PHE A 31 21.558 -3.363 -10.690 1.00 11.25 H new ATOM 0 HB2 PHE A 31 22.731 -2.699 -8.022 1.00 32.52 H new ATOM 0 HB3 PHE A 31 22.894 -1.864 -9.554 1.00 32.52 H new ATOM 0 HD1 PHE A 31 20.741 -2.322 -6.600 1.00 53.22 H new ATOM 0 HD2 PHE A 31 21.328 -0.148 -10.216 1.00 41.40 H new ATOM 0 HE1 PHE A 31 19.062 -0.677 -5.881 1.00 3.10 H new ATOM 0 HE2 PHE A 31 19.653 1.501 -9.499 1.00 31.41 H new ATOM 0 HZ PHE A 31 18.512 1.235 -7.332 1.00 44.21 H new ATOM 498 N ASP A 32 23.616 -4.821 -9.990 1.00 43.14 N ATOM 499 CA ASP A 32 24.536 -5.942 -9.839 1.00 24.12 C ATOM 500 C ASP A 32 25.820 -5.501 -9.143 1.00 23.21 C ATOM 501 O ASP A 32 26.506 -6.307 -8.516 1.00 20.33 O ATOM 502 CB ASP A 32 24.864 -6.549 -11.204 1.00 41.31 C ATOM 503 CG ASP A 32 23.633 -6.723 -12.071 1.00 35.43 C ATOM 504 OD1 ASP A 32 23.133 -7.864 -12.170 1.00 65.12 O ATOM 505 OD2 ASP A 32 23.167 -5.719 -12.649 1.00 21.33 O ATOM 0 H ASP A 32 23.954 -4.078 -10.602 1.00 43.14 H new ATOM 0 HA ASP A 32 24.050 -6.698 -9.222 1.00 24.12 H new ATOM 0 HB2 ASP A 32 25.581 -5.910 -11.720 1.00 41.31 H new ATOM 0 HB3 ASP A 32 25.345 -7.517 -11.062 1.00 41.31 H new ATOM 510 N ASN A 33 26.139 -4.216 -9.260 1.00 24.35 N ATOM 511 CA ASN A 33 27.342 -3.668 -8.643 1.00 21.41 C ATOM 512 C ASN A 33 27.001 -2.486 -7.742 1.00 12.43 C ATOM 513 O ASN A 33 27.878 -1.715 -7.351 1.00 52.53 O ATOM 514 CB ASN A 33 28.339 -3.233 -9.719 1.00 21.22 C ATOM 515 CG ASN A 33 29.657 -3.977 -9.621 1.00 31.13 C ATOM 516 OD1 ASN A 33 30.143 -4.535 -10.605 1.00 54.41 O ATOM 517 ND2 ASN A 33 30.242 -3.989 -8.429 1.00 2.23 N ATOM 0 H ASN A 33 25.582 -3.535 -9.776 1.00 24.35 H new ATOM 0 HA ASN A 33 27.795 -4.449 -8.032 1.00 21.41 H new ATOM 0 HB2 ASN A 33 27.903 -3.401 -10.704 1.00 21.22 H new ATOM 0 HB3 ASN A 33 28.522 -2.162 -9.629 1.00 21.22 H new ATOM 0 HD21 ASN A 33 31.130 -4.474 -8.302 1.00 2.23 H new ATOM 0 HD22 ASN A 33 29.803 -3.513 -7.641 1.00 2.23 H new ATOM 524 N LYS A 34 25.720 -2.349 -7.414 1.00 45.41 N ATOM 525 CA LYS A 34 25.261 -1.262 -6.557 1.00 44.34 C ATOM 526 C LYS A 34 24.322 -1.782 -5.474 1.00 62.31 C ATOM 527 O LYS A 34 23.738 -1.006 -4.718 1.00 50.54 O ATOM 528 CB LYS A 34 24.552 -0.192 -7.391 1.00 63.22 C ATOM 529 CG LYS A 34 25.284 0.164 -8.674 1.00 24.25 C ATOM 530 CD LYS A 34 26.627 0.816 -8.387 1.00 34.33 C ATOM 531 CE LYS A 34 26.590 2.311 -8.661 1.00 13.40 C ATOM 532 NZ LYS A 34 27.670 3.035 -7.936 1.00 4.13 N ATOM 0 H LYS A 34 24.981 -2.978 -7.729 1.00 45.41 H new ATOM 0 HA LYS A 34 26.133 -0.820 -6.075 1.00 44.34 H new ATOM 0 HB2 LYS A 34 23.550 -0.542 -7.639 1.00 63.22 H new ATOM 0 HB3 LYS A 34 24.435 0.708 -6.788 1.00 63.22 H new ATOM 0 HG2 LYS A 34 25.435 -0.736 -9.269 1.00 24.25 H new ATOM 0 HG3 LYS A 34 24.670 0.840 -9.269 1.00 24.25 H new ATOM 0 HD2 LYS A 34 26.902 0.642 -7.347 1.00 34.33 H new ATOM 0 HD3 LYS A 34 27.397 0.351 -9.002 1.00 34.33 H new ATOM 0 HE2 LYS A 34 26.691 2.486 -9.732 1.00 13.40 H new ATOM 0 HE3 LYS A 34 25.621 2.711 -8.362 1.00 13.40 H new ATOM 0 HZ1 LYS A 34 27.610 4.051 -8.149 1.00 4.13 H new ATOM 0 HZ2 LYS A 34 27.559 2.889 -6.912 1.00 4.13 H new ATOM 0 HZ3 LYS A 34 28.596 2.671 -8.239 1.00 4.13 H new ATOM 546 N LYS A 35 24.182 -3.102 -5.403 1.00 3.32 N ATOM 547 CA LYS A 35 23.317 -3.727 -4.410 1.00 74.33 C ATOM 548 C LYS A 35 23.627 -3.205 -3.011 1.00 72.02 C ATOM 549 O LYS A 35 24.628 -2.519 -2.801 1.00 73.12 O ATOM 550 CB LYS A 35 23.481 -5.248 -4.446 1.00 72.45 C ATOM 551 CG LYS A 35 24.930 -5.704 -4.458 1.00 52.43 C ATOM 552 CD LYS A 35 25.596 -5.479 -3.111 1.00 72.21 C ATOM 553 CE LYS A 35 26.843 -6.336 -2.956 1.00 71.12 C ATOM 554 NZ LYS A 35 28.058 -5.645 -3.469 1.00 1.30 N ATOM 0 H LYS A 35 24.657 -3.759 -6.022 1.00 3.32 H new ATOM 0 HA LYS A 35 22.285 -3.473 -4.653 1.00 74.33 H new ATOM 0 HB2 LYS A 35 22.980 -5.680 -3.579 1.00 72.45 H new ATOM 0 HB3 LYS A 35 22.979 -5.638 -5.331 1.00 72.45 H new ATOM 0 HG2 LYS A 35 24.977 -6.762 -4.716 1.00 52.43 H new ATOM 0 HG3 LYS A 35 25.476 -5.163 -5.230 1.00 52.43 H new ATOM 0 HD2 LYS A 35 25.861 -4.427 -3.006 1.00 72.21 H new ATOM 0 HD3 LYS A 35 24.892 -5.712 -2.312 1.00 72.21 H new ATOM 0 HE2 LYS A 35 26.984 -6.585 -1.904 1.00 71.12 H new ATOM 0 HE3 LYS A 35 26.707 -7.276 -3.491 1.00 71.12 H new ATOM 0 HZ1 LYS A 35 28.617 -6.307 -4.044 1.00 1.30 H new ATOM 0 HZ2 LYS A 35 27.775 -4.833 -4.053 1.00 1.30 H new ATOM 0 HZ3 LYS A 35 28.632 -5.312 -2.668 1.00 1.30 H new ATOM 568 N CYS A 36 22.763 -3.535 -2.057 1.00 3.25 N ATOM 569 CA CYS A 36 22.945 -3.100 -0.677 1.00 21.31 C ATOM 570 C CYS A 36 24.350 -3.432 -0.183 1.00 4.41 C ATOM 571 O CYS A 36 24.743 -4.598 -0.128 1.00 43.44 O ATOM 572 CB CYS A 36 21.905 -3.762 0.229 1.00 10.35 C ATOM 573 SG CYS A 36 20.289 -2.920 0.244 1.00 23.25 S ATOM 0 H CYS A 36 21.930 -4.102 -2.214 1.00 3.25 H new ATOM 0 HA CYS A 36 22.813 -2.019 -0.642 1.00 21.31 H new ATOM 0 HB2 CYS A 36 21.762 -4.794 -0.093 1.00 10.35 H new ATOM 0 HB3 CYS A 36 22.294 -3.796 1.247 1.00 10.35 H new ATOM 578 N THR A 37 25.105 -2.397 0.177 1.00 75.52 N ATOM 579 CA THR A 37 26.466 -2.577 0.665 1.00 32.43 C ATOM 580 C THR A 37 26.639 -1.964 2.050 1.00 34.11 C ATOM 581 O THR A 37 27.698 -1.427 2.375 1.00 14.11 O ATOM 582 CB THR A 37 27.494 -1.949 -0.294 1.00 25.41 C ATOM 583 OG1 THR A 37 27.094 -0.619 -0.639 1.00 53.21 O ATOM 584 CG2 THR A 37 27.637 -2.785 -1.557 1.00 25.22 C ATOM 0 H THR A 37 24.796 -1.426 0.139 1.00 75.52 H new ATOM 0 HA THR A 37 26.642 -3.651 0.722 1.00 32.43 H new ATOM 0 HB THR A 37 28.458 -1.917 0.213 1.00 25.41 H new ATOM 0 HG1 THR A 37 27.754 -0.226 -1.248 1.00 53.21 H new ATOM 0 HG21 THR A 37 28.368 -2.322 -2.219 1.00 25.22 H new ATOM 0 HG22 THR A 37 27.971 -3.789 -1.293 1.00 25.22 H new ATOM 0 HG23 THR A 37 26.674 -2.845 -2.065 1.00 25.22 H new ATOM 592 N LYS A 38 25.592 -2.048 2.864 1.00 54.10 N ATOM 593 CA LYS A 38 25.627 -1.503 4.216 1.00 43.11 C ATOM 594 C LYS A 38 24.712 -2.293 5.145 1.00 31.24 C ATOM 595 O LYS A 38 23.765 -2.940 4.697 1.00 0.12 O ATOM 596 CB LYS A 38 25.212 -0.030 4.205 1.00 3.13 C ATOM 597 CG LYS A 38 26.298 0.911 4.697 1.00 11.52 C ATOM 598 CD LYS A 38 26.135 1.227 6.175 1.00 63.33 C ATOM 599 CE LYS A 38 25.091 2.309 6.402 1.00 3.21 C ATOM 600 NZ LYS A 38 25.587 3.374 7.318 1.00 34.20 N ATOM 0 H LYS A 38 24.708 -2.489 2.610 1.00 54.10 H new ATOM 0 HA LYS A 38 26.649 -1.584 4.587 1.00 43.11 H new ATOM 0 HB2 LYS A 38 24.931 0.252 3.190 1.00 3.13 H new ATOM 0 HB3 LYS A 38 24.326 0.094 4.828 1.00 3.13 H new ATOM 0 HG2 LYS A 38 27.276 0.461 4.526 1.00 11.52 H new ATOM 0 HG3 LYS A 38 26.268 1.836 4.121 1.00 11.52 H new ATOM 0 HD2 LYS A 38 25.846 0.323 6.712 1.00 63.33 H new ATOM 0 HD3 LYS A 38 27.091 1.550 6.587 1.00 63.33 H new ATOM 0 HE2 LYS A 38 24.814 2.752 5.446 1.00 3.21 H new ATOM 0 HE3 LYS A 38 24.189 1.862 6.820 1.00 3.21 H new ATOM 0 HZ1 LYS A 38 24.847 4.093 7.448 1.00 34.20 H new ATOM 0 HZ2 LYS A 38 25.828 2.955 8.239 1.00 34.20 H new ATOM 0 HZ3 LYS A 38 26.433 3.818 6.908 1.00 34.20 H new ATOM 614 N ASP A 39 25.000 -2.235 6.441 1.00 34.40 N ATOM 615 CA ASP A 39 24.200 -2.944 7.434 1.00 4.11 C ATOM 616 C ASP A 39 23.043 -2.077 7.919 1.00 54.12 C ATOM 617 O ASP A 39 23.245 -0.954 8.379 1.00 65.20 O ATOM 618 CB ASP A 39 25.073 -3.361 8.619 1.00 12.42 C ATOM 619 CG ASP A 39 25.984 -4.526 8.286 1.00 51.40 C ATOM 620 OD1 ASP A 39 25.567 -5.399 7.496 1.00 14.42 O ATOM 621 OD2 ASP A 39 27.115 -4.564 8.814 1.00 14.13 O ATOM 0 H ASP A 39 25.781 -1.705 6.828 1.00 34.40 H new ATOM 0 HA ASP A 39 23.789 -3.837 6.963 1.00 4.11 H new ATOM 0 HB2 ASP A 39 25.677 -2.511 8.938 1.00 12.42 H new ATOM 0 HB3 ASP A 39 24.434 -3.632 9.459 1.00 12.42 H new ATOM 626 N ASN A 40 21.828 -2.606 7.811 1.00 41.01 N ATOM 627 CA ASN A 40 20.637 -1.880 8.237 1.00 44.42 C ATOM 628 C ASN A 40 20.497 -0.568 7.470 1.00 75.55 C ATOM 629 O ASN A 40 20.150 0.463 8.042 1.00 12.45 O ATOM 630 CB ASN A 40 20.695 -1.600 9.740 1.00 64.10 C ATOM 631 CG ASN A 40 20.759 -2.873 10.563 1.00 55.54 C ATOM 632 OD1 ASN A 40 21.636 -3.712 10.361 1.00 22.05 O ATOM 633 ND2 ASN A 40 19.825 -3.021 11.495 1.00 11.23 N ATOM 0 H ASN A 40 21.643 -3.535 7.432 1.00 41.01 H new ATOM 0 HA ASN A 40 19.767 -2.501 8.023 1.00 44.42 H new ATOM 0 HB2 ASN A 40 21.568 -0.985 9.959 1.00 64.10 H new ATOM 0 HB3 ASN A 40 19.817 -1.024 10.034 1.00 64.10 H new ATOM 0 HD21 ASN A 40 19.815 -3.857 12.079 1.00 11.23 H new ATOM 0 HD22 ASN A 40 19.117 -2.299 11.627 1.00 11.23 H new ATOM 640 N ASN A 41 20.768 -0.618 6.169 1.00 33.03 N ATOM 641 CA ASN A 41 20.671 0.566 5.323 1.00 62.32 C ATOM 642 C ASN A 41 19.214 0.894 5.011 1.00 3.43 C ATOM 643 O ASN A 41 18.297 0.301 5.579 1.00 70.21 O ATOM 644 CB ASN A 41 21.447 0.352 4.021 1.00 11.14 C ATOM 645 CG ASN A 41 20.922 -0.825 3.222 1.00 40.31 C ATOM 646 OD1 ASN A 41 19.896 -0.724 2.549 1.00 43.15 O ATOM 647 ND2 ASN A 41 21.625 -1.949 3.293 1.00 2.10 N ATOM 0 H ASN A 41 21.056 -1.465 5.679 1.00 33.03 H new ATOM 0 HA ASN A 41 21.106 1.406 5.865 1.00 62.32 H new ATOM 0 HB2 ASN A 41 21.388 1.255 3.414 1.00 11.14 H new ATOM 0 HB3 ASN A 41 22.500 0.191 4.251 1.00 11.14 H new ATOM 0 HD21 ASN A 41 21.321 -2.774 2.777 1.00 2.10 H new ATOM 0 HD22 ASN A 41 22.470 -1.987 3.864 1.00 2.10 H new ATOM 654 N LYS A 42 19.008 1.844 4.105 1.00 25.00 N ATOM 655 CA LYS A 42 17.664 2.252 3.715 1.00 20.21 C ATOM 656 C LYS A 42 17.300 1.687 2.346 1.00 52.23 C ATOM 657 O LYS A 42 17.869 2.084 1.328 1.00 31.52 O ATOM 658 CB LYS A 42 17.558 3.778 3.694 1.00 51.31 C ATOM 659 CG LYS A 42 18.176 4.448 4.909 1.00 32.01 C ATOM 660 CD LYS A 42 17.358 5.646 5.362 1.00 33.31 C ATOM 661 CE LYS A 42 16.567 5.336 6.624 1.00 62.40 C ATOM 662 NZ LYS A 42 15.146 5.764 6.507 1.00 33.13 N ATOM 0 H LYS A 42 19.756 2.346 3.627 1.00 25.00 H new ATOM 0 HA LYS A 42 16.963 1.856 4.450 1.00 20.21 H new ATOM 0 HB2 LYS A 42 18.045 4.155 2.795 1.00 51.31 H new ATOM 0 HB3 LYS A 42 16.507 4.060 3.629 1.00 51.31 H new ATOM 0 HG2 LYS A 42 18.250 3.728 5.724 1.00 32.01 H new ATOM 0 HG3 LYS A 42 19.191 4.768 4.672 1.00 32.01 H new ATOM 0 HD2 LYS A 42 18.021 6.492 5.545 1.00 33.31 H new ATOM 0 HD3 LYS A 42 16.674 5.943 4.567 1.00 33.31 H new ATOM 0 HE2 LYS A 42 16.608 4.265 6.825 1.00 62.40 H new ATOM 0 HE3 LYS A 42 17.029 5.838 7.474 1.00 62.40 H new ATOM 0 HZ1 LYS A 42 14.641 5.535 7.387 1.00 33.13 H new ATOM 0 HZ2 LYS A 42 15.105 6.790 6.341 1.00 33.13 H new ATOM 0 HZ3 LYS A 42 14.698 5.266 5.711 1.00 33.13 H new ATOM 676 N CYS A 43 16.347 0.761 2.327 1.00 63.11 N ATOM 677 CA CYS A 43 15.906 0.142 1.083 1.00 51.42 C ATOM 678 C CYS A 43 14.417 -0.186 1.137 1.00 55.41 C ATOM 679 O CYS A 43 13.896 -0.595 2.175 1.00 2.03 O ATOM 680 CB CYS A 43 16.710 -1.130 0.808 1.00 31.01 C ATOM 681 SG CYS A 43 16.284 -2.528 1.896 1.00 4.22 S ATOM 0 H CYS A 43 15.865 0.423 3.160 1.00 63.11 H new ATOM 0 HA CYS A 43 16.075 0.852 0.273 1.00 51.42 H new ATOM 0 HB2 CYS A 43 16.553 -1.429 -0.228 1.00 31.01 H new ATOM 0 HB3 CYS A 43 17.771 -0.907 0.919 1.00 31.01 H new ATOM 686 N THR A 44 13.735 -0.003 0.010 1.00 33.12 N ATOM 687 CA THR A 44 12.306 -0.278 -0.071 1.00 72.35 C ATOM 688 C THR A 44 12.009 -1.333 -1.131 1.00 53.35 C ATOM 689 O THR A 44 12.392 -1.186 -2.292 1.00 62.11 O ATOM 690 CB THR A 44 11.506 0.998 -0.394 1.00 74.34 C ATOM 691 OG1 THR A 44 12.234 1.812 -1.321 1.00 30.55 O ATOM 692 CG2 THR A 44 11.220 1.792 0.871 1.00 1.21 C ATOM 0 H THR A 44 14.150 0.334 -0.859 1.00 33.12 H new ATOM 0 HA THR A 44 12.000 -0.652 0.906 1.00 72.35 H new ATOM 0 HB THR A 44 10.557 0.702 -0.840 1.00 74.34 H new ATOM 0 HG1 THR A 44 11.899 2.732 -1.282 1.00 30.55 H new ATOM 0 HG21 THR A 44 10.654 2.689 0.618 1.00 1.21 H new ATOM 0 HG22 THR A 44 10.640 1.180 1.562 1.00 1.21 H new ATOM 0 HG23 THR A 44 12.161 2.078 1.342 1.00 1.21 H new ATOM 700 N VAL A 45 11.322 -2.396 -0.726 1.00 22.24 N ATOM 701 CA VAL A 45 10.972 -3.475 -1.642 1.00 33.14 C ATOM 702 C VAL A 45 9.629 -3.211 -2.313 1.00 71.14 C ATOM 703 O VAL A 45 8.712 -2.665 -1.699 1.00 4.00 O ATOM 704 CB VAL A 45 10.912 -4.831 -0.914 1.00 73.53 C ATOM 705 CG1 VAL A 45 10.498 -5.935 -1.876 1.00 24.31 C ATOM 706 CG2 VAL A 45 12.252 -5.149 -0.269 1.00 61.41 C ATOM 0 H VAL A 45 10.997 -2.533 0.231 1.00 22.24 H new ATOM 0 HA VAL A 45 11.753 -3.513 -2.401 1.00 33.14 H new ATOM 0 HB VAL A 45 10.162 -4.768 -0.126 1.00 73.53 H new ATOM 0 HG11 VAL A 45 10.461 -6.886 -1.344 1.00 24.31 H new ATOM 0 HG12 VAL A 45 9.514 -5.710 -2.286 1.00 24.31 H new ATOM 0 HG13 VAL A 45 11.223 -6.001 -2.688 1.00 24.31 H new ATOM 0 HG21 VAL A 45 12.191 -6.110 0.241 1.00 61.41 H new ATOM 0 HG22 VAL A 45 13.024 -5.194 -1.037 1.00 61.41 H new ATOM 0 HG23 VAL A 45 12.502 -4.371 0.452 1.00 61.41 H new ATOM 716 N ASP A 46 9.519 -3.603 -3.578 1.00 43.20 N ATOM 717 CA ASP A 46 8.287 -3.410 -4.334 1.00 63.21 C ATOM 718 C ASP A 46 7.775 -4.737 -4.886 1.00 22.13 C ATOM 719 O ASP A 46 8.306 -5.262 -5.865 1.00 4.10 O ATOM 720 CB ASP A 46 8.515 -2.422 -5.479 1.00 5.12 C ATOM 721 CG ASP A 46 7.760 -1.122 -5.281 1.00 22.41 C ATOM 722 OD1 ASP A 46 8.370 -0.048 -5.465 1.00 14.43 O ATOM 723 OD2 ASP A 46 6.560 -1.180 -4.943 1.00 54.02 O ATOM 0 H ASP A 46 10.268 -4.056 -4.101 1.00 43.20 H new ATOM 0 HA ASP A 46 7.535 -3.003 -3.658 1.00 63.21 H new ATOM 0 HB2 ASP A 46 9.581 -2.210 -5.566 1.00 5.12 H new ATOM 0 HB3 ASP A 46 8.204 -2.880 -6.418 1.00 5.12 H new ATOM 728 N THR A 47 6.740 -5.276 -4.250 1.00 34.52 N ATOM 729 CA THR A 47 6.157 -6.543 -4.675 1.00 10.12 C ATOM 730 C THR A 47 5.392 -6.384 -5.984 1.00 33.34 C ATOM 731 O THR A 47 5.053 -7.370 -6.640 1.00 4.15 O ATOM 732 CB THR A 47 5.207 -7.112 -3.604 1.00 4.02 C ATOM 733 OG1 THR A 47 4.827 -8.449 -3.947 1.00 24.33 O ATOM 734 CG2 THR A 47 3.965 -6.245 -3.467 1.00 74.50 C ATOM 0 H THR A 47 6.288 -4.855 -3.438 1.00 34.52 H new ATOM 0 HA THR A 47 6.984 -7.238 -4.822 1.00 10.12 H new ATOM 0 HB THR A 47 5.733 -7.118 -2.649 1.00 4.02 H new ATOM 0 HG1 THR A 47 4.868 -8.561 -4.920 1.00 24.33 H new ATOM 0 HG21 THR A 47 3.309 -6.667 -2.705 1.00 74.50 H new ATOM 0 HG22 THR A 47 4.256 -5.235 -3.177 1.00 74.50 H new ATOM 0 HG23 THR A 47 3.438 -6.211 -4.421 1.00 74.50 H new ATOM 742 N TYR A 48 5.122 -5.139 -6.359 1.00 3.14 N ATOM 743 CA TYR A 48 4.395 -4.852 -7.589 1.00 50.42 C ATOM 744 C TYR A 48 5.029 -5.569 -8.777 1.00 32.51 C ATOM 745 O TYR A 48 4.333 -6.036 -9.677 1.00 71.45 O ATOM 746 CB TYR A 48 4.363 -3.344 -7.848 1.00 24.32 C ATOM 747 CG TYR A 48 3.535 -2.954 -9.051 1.00 44.50 C ATOM 748 CD1 TYR A 48 2.190 -3.291 -9.132 1.00 70.42 C ATOM 749 CD2 TYR A 48 4.098 -2.248 -10.107 1.00 2.51 C ATOM 750 CE1 TYR A 48 1.429 -2.937 -10.230 1.00 25.22 C ATOM 751 CE2 TYR A 48 3.345 -1.888 -11.208 1.00 1.23 C ATOM 752 CZ TYR A 48 2.011 -2.235 -11.265 1.00 24.14 C ATOM 753 OH TYR A 48 1.258 -1.880 -12.360 1.00 42.11 O ATOM 0 H TYR A 48 5.396 -4.312 -5.828 1.00 3.14 H new ATOM 0 HA TYR A 48 3.374 -5.216 -7.470 1.00 50.42 H new ATOM 0 HB2 TYR A 48 3.967 -2.841 -6.966 1.00 24.32 H new ATOM 0 HB3 TYR A 48 5.383 -2.986 -7.988 1.00 24.32 H new ATOM 0 HD1 TYR A 48 1.731 -3.839 -8.323 1.00 70.42 H new ATOM 0 HD2 TYR A 48 5.142 -1.976 -10.066 1.00 2.51 H new ATOM 0 HE1 TYR A 48 0.385 -3.208 -10.277 1.00 25.22 H new ATOM 0 HE2 TYR A 48 3.798 -1.338 -12.020 1.00 1.23 H new ATOM 0 HH TYR A 48 1.818 -1.389 -12.997 1.00 42.11 H new ATOM 763 N ASN A 49 6.355 -5.653 -8.770 1.00 22.51 N ATOM 764 CA ASN A 49 7.085 -6.314 -9.846 1.00 32.40 C ATOM 765 C ASN A 49 8.453 -6.789 -9.364 1.00 54.24 C ATOM 766 O ASN A 49 9.373 -6.970 -10.160 1.00 21.40 O ATOM 767 CB ASN A 49 7.251 -5.366 -11.035 1.00 41.10 C ATOM 768 CG ASN A 49 8.276 -4.280 -10.769 1.00 52.05 C ATOM 769 OD1 ASN A 49 9.254 -4.141 -11.504 1.00 52.22 O ATOM 770 ND2 ASN A 49 8.055 -3.504 -9.714 1.00 65.15 N ATOM 0 H ASN A 49 6.946 -5.272 -8.031 1.00 22.51 H new ATOM 0 HA ASN A 49 6.509 -7.184 -10.161 1.00 32.40 H new ATOM 0 HB2 ASN A 49 7.551 -5.938 -11.913 1.00 41.10 H new ATOM 0 HB3 ASN A 49 6.290 -4.906 -11.267 1.00 41.10 H new ATOM 0 HD21 ASN A 49 8.710 -2.756 -9.485 1.00 65.15 H new ATOM 0 HD22 ASN A 49 7.231 -3.656 -9.133 1.00 65.15 H new ATOM 777 N ASN A 50 8.577 -6.988 -8.056 1.00 72.23 N ATOM 778 CA ASN A 50 9.832 -7.442 -7.468 1.00 51.21 C ATOM 779 C ASN A 50 10.969 -6.483 -7.806 1.00 42.44 C ATOM 780 O ASN A 50 11.589 -6.588 -8.864 1.00 5.30 O ATOM 781 CB ASN A 50 10.172 -8.849 -7.963 1.00 42.13 C ATOM 782 CG ASN A 50 11.153 -9.561 -7.052 1.00 44.13 C ATOM 783 OD1 ASN A 50 11.809 -8.936 -6.218 1.00 71.13 O ATOM 784 ND2 ASN A 50 11.259 -10.875 -7.209 1.00 33.45 N ATOM 0 H ASN A 50 7.824 -6.842 -7.383 1.00 72.23 H new ATOM 0 HA ASN A 50 9.710 -7.465 -6.385 1.00 51.21 H new ATOM 0 HB2 ASN A 50 9.257 -9.436 -8.037 1.00 42.13 H new ATOM 0 HB3 ASN A 50 10.592 -8.786 -8.967 1.00 42.13 H new ATOM 0 HD21 ASN A 50 11.904 -11.408 -6.626 1.00 33.45 H new ATOM 0 HD22 ASN A 50 10.695 -11.352 -7.913 1.00 33.45 H new ATOM 791 N ALA A 51 11.237 -5.548 -6.900 1.00 61.22 N ATOM 792 CA ALA A 51 12.301 -4.572 -7.101 1.00 31.22 C ATOM 793 C ALA A 51 12.562 -3.775 -5.827 1.00 62.23 C ATOM 794 O ALA A 51 11.692 -3.048 -5.348 1.00 71.13 O ATOM 795 CB ALA A 51 11.950 -3.637 -8.248 1.00 55.23 C ATOM 0 H ALA A 51 10.732 -5.446 -6.020 1.00 61.22 H new ATOM 0 HA ALA A 51 13.213 -5.112 -7.354 1.00 31.22 H new ATOM 0 HB1 ALA A 51 12.753 -2.914 -8.387 1.00 55.23 H new ATOM 0 HB2 ALA A 51 11.821 -4.216 -9.163 1.00 55.23 H new ATOM 0 HB3 ALA A 51 11.024 -3.111 -8.018 1.00 55.23 H new ATOM 801 N VAL A 52 13.766 -3.917 -5.282 1.00 63.23 N ATOM 802 CA VAL A 52 14.142 -3.210 -4.064 1.00 23.11 C ATOM 803 C VAL A 52 14.978 -1.975 -4.381 1.00 52.10 C ATOM 804 O VAL A 52 15.781 -1.979 -5.314 1.00 1.01 O ATOM 805 CB VAL A 52 14.935 -4.121 -3.108 1.00 62.21 C ATOM 806 CG1 VAL A 52 16.342 -4.356 -3.638 1.00 14.23 C ATOM 807 CG2 VAL A 52 14.976 -3.520 -1.711 1.00 70.22 C ATOM 0 H VAL A 52 14.498 -4.516 -5.665 1.00 63.23 H new ATOM 0 HA VAL A 52 13.216 -2.904 -3.578 1.00 23.11 H new ATOM 0 HB VAL A 52 14.429 -5.085 -3.049 1.00 62.21 H new ATOM 0 HG11 VAL A 52 16.887 -5.002 -2.949 1.00 14.23 H new ATOM 0 HG12 VAL A 52 16.287 -4.833 -4.616 1.00 14.23 H new ATOM 0 HG13 VAL A 52 16.861 -3.402 -3.728 1.00 14.23 H new ATOM 0 HG21 VAL A 52 15.540 -4.177 -1.049 1.00 70.22 H new ATOM 0 HG22 VAL A 52 15.457 -2.543 -1.749 1.00 70.22 H new ATOM 0 HG23 VAL A 52 13.960 -3.409 -1.333 1.00 70.22 H new ATOM 817 N ASP A 53 14.783 -0.919 -3.598 1.00 63.25 N ATOM 818 CA ASP A 53 15.520 0.324 -3.794 1.00 61.14 C ATOM 819 C ASP A 53 16.664 0.441 -2.792 1.00 0.21 C ATOM 820 O ASP A 53 16.635 1.286 -1.897 1.00 1.42 O ATOM 821 CB ASP A 53 14.582 1.524 -3.660 1.00 1.45 C ATOM 822 CG ASP A 53 13.701 1.711 -4.879 1.00 64.23 C ATOM 823 OD1 ASP A 53 12.859 2.633 -4.868 1.00 34.42 O ATOM 824 OD2 ASP A 53 13.855 0.936 -5.846 1.00 24.51 O ATOM 0 H ASP A 53 14.121 -0.899 -2.822 1.00 63.25 H new ATOM 0 HA ASP A 53 15.942 0.314 -4.799 1.00 61.14 H new ATOM 0 HB2 ASP A 53 13.954 1.394 -2.779 1.00 1.45 H new ATOM 0 HB3 ASP A 53 15.172 2.426 -3.500 1.00 1.45 H new ATOM 829 N CYS A 54 17.670 -0.413 -2.947 1.00 41.23 N ATOM 830 CA CYS A 54 18.824 -0.407 -2.056 1.00 15.13 C ATOM 831 C CYS A 54 19.409 0.997 -1.933 1.00 14.05 C ATOM 832 O CYS A 54 19.250 1.828 -2.827 1.00 74.32 O ATOM 833 CB CYS A 54 19.894 -1.374 -2.566 1.00 35.35 C ATOM 834 SG CYS A 54 19.395 -3.126 -2.518 1.00 45.03 S ATOM 0 H CYS A 54 17.709 -1.119 -3.682 1.00 41.23 H new ATOM 0 HA CYS A 54 18.491 -0.731 -1.070 1.00 15.13 H new ATOM 0 HB2 CYS A 54 20.150 -1.108 -3.592 1.00 35.35 H new ATOM 0 HB3 CYS A 54 20.797 -1.248 -1.969 1.00 35.35 H new ATOM 839 N ASP A 55 20.086 1.254 -0.819 1.00 33.11 N ATOM 840 CA ASP A 55 20.696 2.556 -0.578 1.00 41.34 C ATOM 841 C ASP A 55 21.617 2.946 -1.730 1.00 63.33 C ATOM 842 O ASP A 55 22.052 4.094 -1.829 1.00 63.03 O ATOM 843 CB ASP A 55 21.480 2.541 0.735 1.00 13.40 C ATOM 844 CG ASP A 55 21.224 3.777 1.576 1.00 34.40 C ATOM 845 OD1 ASP A 55 21.055 3.633 2.805 1.00 4.44 O ATOM 846 OD2 ASP A 55 21.192 4.887 1.005 1.00 22.50 O ATOM 0 H ASP A 55 20.226 0.577 -0.069 1.00 33.11 H new ATOM 0 HA ASP A 55 19.898 3.296 -0.507 1.00 41.34 H new ATOM 0 HB2 ASP A 55 21.209 1.653 1.307 1.00 13.40 H new ATOM 0 HB3 ASP A 55 22.546 2.467 0.518 1.00 13.40 H new TER 851 ASP A 55