USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 419 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 33 ASN : amide:sc= -1.93 K(o=-3.1,f=-10!) USER MOD Set 1.2: A 50 ASN : amide:sc= -1.15! C(o=-3.1!,f=-3!) USER MOD Set 2.1: A 35 LYS NZ :NH3+ -177:sc= 0.0515 (180deg=0.0493) USER MOD Set 2.2: A 37 THR OG1 : rot 180:sc= -1.02 USER MOD Set 3.1: A 12 ASN : amide:sc= -0.78 K(o=-0.85,f=-2.9) USER MOD Set 3.2: A 30 LYS NZ :NH3+ 161:sc= -0.071 (180deg=-0.368) USER MOD Set 4.1: A 8 THR OG1 : rot 180:sc= 0.911 USER MOD Set 4.2: A 10 SER OG : rot 88:sc= 1.03 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.101) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.0852 (180deg=-0.536) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -4.4! C(o=-4.4!,f=-4.8!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.436) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.92! K(o=-1.9!,f=-0.037) USER MOD Single : A 41 ASN : amide:sc= -4.55 K(o=-4.6,f=-2.4) 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 -27:sc= 1.02 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.444 K(o=-0.44,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.789 -0.419 -3.836 1.00 72.22 N ATOM 2 CA ALA A 1 0.848 -1.244 -2.636 1.00 4.12 C ATOM 3 C ALA A 1 2.156 -2.026 -2.571 1.00 72.14 C ATOM 4 O ALA A 1 2.270 -3.113 -3.138 1.00 72.12 O ATOM 5 CB ALA A 1 -0.340 -2.193 -2.588 1.00 63.22 C ATOM 0 H1 ALA A 1 -0.111 0.102 -3.855 1.00 72.22 H new ATOM 0 H2 ALA A 1 1.580 0.256 -3.832 1.00 72.22 H new ATOM 0 H3 ALA A 1 0.856 -1.026 -4.678 1.00 72.22 H new ATOM 0 HA ALA A 1 0.806 -0.584 -1.769 1.00 4.12 H new ATOM 0 HB1 ALA A 1 -0.282 -2.803 -1.686 1.00 63.22 H new ATOM 0 HB2 ALA A 1 -1.265 -1.617 -2.578 1.00 63.22 H new ATOM 0 HB3 ALA A 1 -0.325 -2.840 -3.465 1.00 63.22 H new ATOM 11 N LYS A 2 3.141 -1.466 -1.878 1.00 62.20 N ATOM 12 CA LYS A 2 4.442 -2.111 -1.738 1.00 54.25 C ATOM 13 C LYS A 2 5.187 -2.126 -3.069 1.00 51.03 C ATOM 14 O LYS A 2 6.119 -1.349 -3.279 1.00 31.13 O ATOM 15 CB LYS A 2 4.272 -3.541 -1.220 1.00 50.25 C ATOM 16 CG LYS A 2 4.864 -3.762 0.161 1.00 40.43 C ATOM 17 CD LYS A 2 6.383 -3.765 0.122 1.00 20.23 C ATOM 18 CE LYS A 2 6.931 -5.160 -0.137 1.00 73.33 C ATOM 19 NZ LYS A 2 7.362 -5.332 -1.552 1.00 62.32 N ATOM 0 H LYS A 2 3.064 -0.566 -1.404 1.00 62.20 H new ATOM 0 HA LYS A 2 5.029 -1.538 -1.020 1.00 54.25 H new ATOM 0 HB2 LYS A 2 3.210 -3.785 -1.194 1.00 50.25 H new ATOM 0 HB3 LYS A 2 4.741 -4.231 -1.922 1.00 50.25 H new ATOM 0 HG2 LYS A 2 4.518 -2.979 0.836 1.00 40.43 H new ATOM 0 HG3 LYS A 2 4.507 -4.710 0.563 1.00 40.43 H new ATOM 0 HD2 LYS A 2 6.729 -3.086 -0.657 1.00 20.23 H new ATOM 0 HD3 LYS A 2 6.773 -3.390 1.068 1.00 20.23 H new ATOM 0 HE2 LYS A 2 7.776 -5.347 0.525 1.00 73.33 H new ATOM 0 HE3 LYS A 2 6.168 -5.900 0.103 1.00 73.33 H new ATOM 0 HZ1 LYS A 2 7.953 -6.184 -1.634 1.00 62.32 H new ATOM 0 HZ2 LYS A 2 6.524 -5.432 -2.160 1.00 62.32 H new ATOM 0 HZ3 LYS A 2 7.910 -4.500 -1.852 1.00 62.32 H new ATOM 33 N TYR A 3 4.770 -3.013 -3.965 1.00 72.25 N ATOM 34 CA TYR A 3 5.399 -3.130 -5.276 1.00 12.43 C ATOM 35 C TYR A 3 4.352 -3.334 -6.366 1.00 72.14 C ATOM 36 O TYR A 3 3.220 -3.733 -6.091 1.00 54.01 O ATOM 37 CB TYR A 3 6.395 -4.291 -5.285 1.00 53.43 C ATOM 38 CG TYR A 3 7.742 -3.928 -5.868 1.00 51.12 C ATOM 39 CD1 TYR A 3 8.808 -3.588 -5.045 1.00 1.25 C ATOM 40 CD2 TYR A 3 7.948 -3.924 -7.242 1.00 65.20 C ATOM 41 CE1 TYR A 3 10.041 -3.255 -5.572 1.00 53.04 C ATOM 42 CE2 TYR A 3 9.178 -3.594 -7.779 1.00 31.34 C ATOM 43 CZ TYR A 3 10.221 -3.260 -6.940 1.00 33.21 C ATOM 44 OH TYR A 3 11.446 -2.930 -7.471 1.00 5.54 O ATOM 0 H TYR A 3 3.999 -3.662 -3.808 1.00 72.25 H new ATOM 0 HA TYR A 3 5.932 -2.201 -5.480 1.00 12.43 H new ATOM 0 HB2 TYR A 3 6.534 -4.647 -4.264 1.00 53.43 H new ATOM 0 HB3 TYR A 3 5.972 -5.117 -5.856 1.00 53.43 H new ATOM 0 HD1 TYR A 3 8.671 -3.584 -3.974 1.00 1.25 H new ATOM 0 HD2 TYR A 3 7.133 -4.183 -7.902 1.00 65.20 H new ATOM 0 HE1 TYR A 3 10.859 -2.992 -4.917 1.00 53.04 H new ATOM 0 HE2 TYR A 3 9.322 -3.598 -8.849 1.00 31.34 H new ATOM 0 HH TYR A 3 11.404 -2.984 -8.449 1.00 5.54 H new ATOM 54 N THR A 4 4.738 -3.058 -7.608 1.00 65.11 N ATOM 55 CA THR A 4 3.835 -3.210 -8.742 1.00 22.54 C ATOM 56 C THR A 4 3.916 -4.617 -9.324 1.00 45.33 C ATOM 57 O THR A 4 4.961 -5.033 -9.822 1.00 63.45 O ATOM 58 CB THR A 4 4.148 -2.189 -9.851 1.00 4.41 C ATOM 59 OG1 THR A 4 4.275 -0.878 -9.288 1.00 63.00 O ATOM 60 CG2 THR A 4 3.056 -2.188 -10.910 1.00 2.42 C ATOM 0 H THR A 4 5.671 -2.728 -7.854 1.00 65.11 H new ATOM 0 HA THR A 4 2.827 -3.031 -8.369 1.00 22.54 H new ATOM 0 HB THR A 4 5.088 -2.474 -10.322 1.00 4.41 H new ATOM 0 HG1 THR A 4 4.476 -0.235 -9.999 1.00 63.00 H new ATOM 0 HG21 THR A 4 3.299 -1.459 -11.683 1.00 2.42 H new ATOM 0 HG22 THR A 4 2.982 -3.179 -11.357 1.00 2.42 H new ATOM 0 HG23 THR A 4 2.103 -1.925 -10.450 1.00 2.42 H new ATOM 68 N GLY A 5 2.806 -5.345 -9.259 1.00 53.30 N ATOM 69 CA GLY A 5 2.773 -6.697 -9.785 1.00 0.03 C ATOM 70 C GLY A 5 1.672 -6.895 -10.808 1.00 44.20 C ATOM 71 O GLY A 5 0.800 -6.041 -10.966 1.00 14.14 O ATOM 0 H GLY A 5 1.928 -5.023 -8.851 1.00 53.30 H new ATOM 0 HA2 GLY A 5 3.735 -6.929 -10.242 1.00 0.03 H new ATOM 0 HA3 GLY A 5 2.632 -7.400 -8.964 1.00 0.03 H new ATOM 75 N LYS A 6 1.713 -8.024 -11.508 1.00 1.34 N ATOM 76 CA LYS A 6 0.712 -8.332 -12.522 1.00 64.22 C ATOM 77 C LYS A 6 0.446 -9.833 -12.585 1.00 43.24 C ATOM 78 O LYS A 6 1.377 -10.637 -12.642 1.00 43.25 O ATOM 79 CB LYS A 6 1.172 -7.827 -13.892 1.00 10.24 C ATOM 80 CG LYS A 6 2.660 -7.532 -13.963 1.00 2.20 C ATOM 81 CD LYS A 6 3.109 -7.269 -15.391 1.00 12.13 C ATOM 82 CE LYS A 6 4.534 -6.741 -15.439 1.00 3.42 C ATOM 83 NZ LYS A 6 4.573 -5.253 -15.481 1.00 43.40 N ATOM 0 H LYS A 6 2.429 -8.741 -11.391 1.00 1.34 H new ATOM 0 HA LYS A 6 -0.214 -7.827 -12.248 1.00 64.22 H new ATOM 0 HB2 LYS A 6 0.921 -8.572 -14.647 1.00 10.24 H new ATOM 0 HB3 LYS A 6 0.618 -6.922 -14.141 1.00 10.24 H new ATOM 0 HG2 LYS A 6 2.890 -6.666 -13.343 1.00 2.20 H new ATOM 0 HG3 LYS A 6 3.219 -8.374 -13.554 1.00 2.20 H new ATOM 0 HD2 LYS A 6 3.041 -8.190 -15.970 1.00 12.13 H new ATOM 0 HD3 LYS A 6 2.437 -6.549 -15.858 1.00 12.13 H new ATOM 0 HE2 LYS A 6 5.082 -7.094 -14.565 1.00 3.42 H new ATOM 0 HE3 LYS A 6 5.041 -7.142 -16.317 1.00 3.42 H new ATOM 0 HZ1 LYS A 6 5.562 -4.932 -15.513 1.00 43.40 H new ATOM 0 HZ2 LYS A 6 4.072 -4.916 -16.328 1.00 43.40 H new ATOM 0 HZ3 LYS A 6 4.112 -4.870 -14.631 1.00 43.40 H new ATOM 97 N CYS A 7 -0.830 -10.204 -12.576 1.00 44.23 N ATOM 98 CA CYS A 7 -1.219 -11.608 -12.634 1.00 2.43 C ATOM 99 C CYS A 7 -2.075 -11.885 -13.866 1.00 13.42 C ATOM 100 O CYS A 7 -2.875 -11.046 -14.282 1.00 43.53 O ATOM 101 CB CYS A 7 -1.985 -11.998 -11.368 1.00 63.22 C ATOM 102 SG CYS A 7 -3.602 -12.774 -11.688 1.00 1.35 S ATOM 0 H CYS A 7 -1.613 -9.551 -12.529 1.00 44.23 H new ATOM 0 HA CYS A 7 -0.312 -12.209 -12.702 1.00 2.43 H new ATOM 0 HB2 CYS A 7 -1.373 -12.685 -10.783 1.00 63.22 H new ATOM 0 HB3 CYS A 7 -2.136 -11.107 -10.758 1.00 63.22 H new ATOM 107 N THR A 8 -1.903 -13.069 -14.446 1.00 2.53 N ATOM 108 CA THR A 8 -2.658 -13.457 -15.630 1.00 12.20 C ATOM 109 C THR A 8 -3.810 -14.387 -15.267 1.00 21.20 C ATOM 110 O THR A 8 -3.600 -15.464 -14.709 1.00 24.32 O ATOM 111 CB THR A 8 -1.758 -14.154 -16.667 1.00 44.22 C ATOM 112 OG1 THR A 8 -2.542 -14.588 -17.784 1.00 3.20 O ATOM 113 CG2 THR A 8 -1.043 -15.346 -16.049 1.00 43.11 C ATOM 0 H THR A 8 -1.247 -13.776 -14.114 1.00 2.53 H new ATOM 0 HA THR A 8 -3.057 -12.540 -16.064 1.00 12.20 H new ATOM 0 HB THR A 8 -1.010 -13.437 -17.006 1.00 44.22 H new ATOM 0 HG1 THR A 8 -1.962 -15.029 -18.439 1.00 3.20 H new ATOM 0 HG21 THR A 8 -0.413 -15.822 -16.801 1.00 43.11 H new ATOM 0 HG22 THR A 8 -0.424 -15.008 -15.218 1.00 43.11 H new ATOM 0 HG23 THR A 8 -1.779 -16.063 -15.685 1.00 43.11 H new ATOM 121 N LYS A 9 -5.028 -13.966 -15.588 1.00 14.33 N ATOM 122 CA LYS A 9 -6.215 -14.762 -15.297 1.00 50.35 C ATOM 123 C LYS A 9 -6.188 -16.079 -16.066 1.00 41.12 C ATOM 124 O LYS A 9 -6.944 -17.002 -15.762 1.00 5.21 O ATOM 125 CB LYS A 9 -7.480 -13.977 -15.653 1.00 71.41 C ATOM 126 CG LYS A 9 -7.458 -13.390 -17.053 1.00 42.44 C ATOM 127 CD LYS A 9 -7.349 -11.874 -17.021 1.00 34.44 C ATOM 128 CE LYS A 9 -8.081 -11.238 -18.192 1.00 40.32 C ATOM 129 NZ LYS A 9 -7.137 -10.740 -19.231 1.00 53.10 N ATOM 0 H LYS A 9 -5.220 -13.077 -16.050 1.00 14.33 H new ATOM 0 HA LYS A 9 -6.221 -14.984 -14.230 1.00 50.35 H new ATOM 0 HB2 LYS A 9 -8.344 -14.634 -15.557 1.00 71.41 H new ATOM 0 HB3 LYS A 9 -7.612 -13.170 -14.932 1.00 71.41 H new ATOM 0 HG2 LYS A 9 -6.617 -13.804 -17.609 1.00 42.44 H new ATOM 0 HG3 LYS A 9 -8.365 -13.679 -17.584 1.00 42.44 H new ATOM 0 HD2 LYS A 9 -7.762 -11.498 -16.085 1.00 34.44 H new ATOM 0 HD3 LYS A 9 -6.299 -11.583 -17.046 1.00 34.44 H new ATOM 0 HE2 LYS A 9 -8.758 -11.967 -18.636 1.00 40.32 H new ATOM 0 HE3 LYS A 9 -8.694 -10.412 -17.832 1.00 40.32 H new ATOM 0 HZ1 LYS A 9 -7.621 -10.047 -19.837 1.00 53.10 H new ATOM 0 HZ2 LYS A 9 -6.321 -10.287 -18.771 1.00 53.10 H new ATOM 0 HZ3 LYS A 9 -6.808 -11.537 -19.812 1.00 53.10 H new ATOM 143 N SER A 10 -5.312 -16.160 -17.063 1.00 2.54 N ATOM 144 CA SER A 10 -5.188 -17.363 -17.876 1.00 71.32 C ATOM 145 C SER A 10 -4.624 -18.519 -17.055 1.00 11.43 C ATOM 146 O SER A 10 -5.109 -19.647 -17.133 1.00 74.45 O ATOM 147 CB SER A 10 -4.290 -17.097 -19.086 1.00 13.31 C ATOM 148 OG SER A 10 -4.397 -15.750 -19.513 1.00 41.12 O ATOM 0 H SER A 10 -4.678 -15.406 -17.327 1.00 2.54 H new ATOM 0 HA SER A 10 -6.183 -17.639 -18.224 1.00 71.32 H new ATOM 0 HB2 SER A 10 -3.254 -17.320 -18.830 1.00 13.31 H new ATOM 0 HB3 SER A 10 -4.567 -17.764 -19.902 1.00 13.31 H new ATOM 0 HG SER A 10 -3.755 -15.198 -19.019 1.00 41.12 H new ATOM 154 N LYS A 11 -3.595 -18.228 -16.266 1.00 32.23 N ATOM 155 CA LYS A 11 -2.964 -19.240 -15.427 1.00 64.45 C ATOM 156 C LYS A 11 -3.332 -19.040 -13.961 1.00 53.30 C ATOM 157 O LYS A 11 -3.075 -19.903 -13.123 1.00 43.31 O ATOM 158 CB LYS A 11 -1.443 -19.193 -15.593 1.00 50.02 C ATOM 159 CG LYS A 11 -0.942 -19.928 -16.824 1.00 52.04 C ATOM 160 CD LYS A 11 0.473 -19.509 -17.187 1.00 13.20 C ATOM 161 CE LYS A 11 1.363 -20.715 -17.441 1.00 64.24 C ATOM 162 NZ LYS A 11 2.272 -20.986 -16.293 1.00 35.32 N ATOM 0 H LYS A 11 -3.180 -17.299 -16.190 1.00 32.23 H new ATOM 0 HA LYS A 11 -3.329 -20.217 -15.744 1.00 64.45 H new ATOM 0 HB2 LYS A 11 -1.124 -18.152 -15.647 1.00 50.02 H new ATOM 0 HB3 LYS A 11 -0.976 -19.624 -14.708 1.00 50.02 H new ATOM 0 HG2 LYS A 11 -0.969 -21.003 -16.643 1.00 52.04 H new ATOM 0 HG3 LYS A 11 -1.608 -19.729 -17.664 1.00 52.04 H new ATOM 0 HD2 LYS A 11 0.450 -18.879 -18.076 1.00 13.20 H new ATOM 0 HD3 LYS A 11 0.894 -18.908 -16.381 1.00 13.20 H new ATOM 0 HE2 LYS A 11 0.742 -21.591 -17.627 1.00 64.24 H new ATOM 0 HE3 LYS A 11 1.955 -20.546 -18.341 1.00 64.24 H new ATOM 0 HZ1 LYS A 11 2.862 -21.816 -16.506 1.00 35.32 H new ATOM 0 HZ2 LYS A 11 2.882 -20.160 -16.131 1.00 35.32 H new ATOM 0 HZ3 LYS A 11 1.707 -21.172 -15.440 1.00 35.32 H new ATOM 176 N ASN A 12 -3.938 -17.896 -13.659 1.00 2.31 N ATOM 177 CA ASN A 12 -4.343 -17.583 -12.293 1.00 42.33 C ATOM 178 C ASN A 12 -3.127 -17.468 -11.378 1.00 74.51 C ATOM 179 O ASN A 12 -3.109 -18.029 -10.283 1.00 2.43 O ATOM 180 CB ASN A 12 -5.295 -18.656 -11.763 1.00 34.10 C ATOM 181 CG ASN A 12 -6.524 -18.063 -11.101 1.00 2.34 C ATOM 182 OD1 ASN A 12 -7.139 -17.135 -11.626 1.00 3.51 O ATOM 183 ND2 ASN A 12 -6.887 -18.597 -9.940 1.00 63.44 N ATOM 0 H ASN A 12 -4.159 -17.171 -14.341 1.00 2.31 H new ATOM 0 HA ASN A 12 -4.859 -16.623 -12.304 1.00 42.33 H new ATOM 0 HB2 ASN A 12 -5.604 -19.301 -12.585 1.00 34.10 H new ATOM 0 HB3 ASN A 12 -4.767 -19.284 -11.046 1.00 34.10 H new ATOM 0 HD21 ASN A 12 -7.705 -18.239 -9.447 1.00 63.44 H new ATOM 0 HD22 ASN A 12 -6.348 -19.365 -9.541 1.00 63.44 H new ATOM 190 N GLU A 13 -2.115 -16.739 -11.836 1.00 50.41 N ATOM 191 CA GLU A 13 -0.896 -16.551 -11.058 1.00 61.42 C ATOM 192 C GLU A 13 -0.360 -15.132 -11.220 1.00 12.34 C ATOM 193 O GLU A 13 -0.689 -14.437 -12.182 1.00 61.50 O ATOM 194 CB GLU A 13 0.170 -17.562 -11.487 1.00 74.24 C ATOM 195 CG GLU A 13 -0.395 -18.925 -11.851 1.00 55.12 C ATOM 196 CD GLU A 13 0.675 -19.898 -12.306 1.00 10.02 C ATOM 197 OE1 GLU A 13 1.858 -19.500 -12.350 1.00 11.42 O ATOM 198 OE2 GLU A 13 0.330 -21.057 -12.618 1.00 4.15 O ATOM 0 H GLU A 13 -2.115 -16.269 -12.741 1.00 50.41 H new ATOM 0 HA GLU A 13 -1.138 -16.712 -10.007 1.00 61.42 H new ATOM 0 HB2 GLU A 13 0.713 -17.163 -12.343 1.00 74.24 H new ATOM 0 HB3 GLU A 13 0.892 -17.681 -10.679 1.00 74.24 H new ATOM 0 HG2 GLU A 13 -0.915 -19.341 -10.988 1.00 55.12 H new ATOM 0 HG3 GLU A 13 -1.135 -18.808 -12.643 1.00 55.12 H new ATOM 205 N CYS A 14 0.466 -14.706 -10.270 1.00 65.22 N ATOM 206 CA CYS A 14 1.048 -13.370 -10.305 1.00 11.35 C ATOM 207 C CYS A 14 2.571 -13.438 -10.247 1.00 3.40 C ATOM 208 O CYS A 14 3.141 -14.265 -9.534 1.00 51.45 O ATOM 209 CB CYS A 14 0.519 -12.531 -9.139 1.00 44.12 C ATOM 210 SG CYS A 14 0.319 -10.762 -9.527 1.00 62.30 S ATOM 0 H CYS A 14 0.747 -15.267 -9.466 1.00 65.22 H new ATOM 0 HA CYS A 14 0.759 -12.899 -11.244 1.00 11.35 H new ATOM 0 HB2 CYS A 14 -0.443 -12.934 -8.823 1.00 44.12 H new ATOM 0 HB3 CYS A 14 1.200 -12.632 -8.294 1.00 44.12 H new ATOM 215 N LYS A 15 3.226 -12.562 -11.002 1.00 11.10 N ATOM 216 CA LYS A 15 4.683 -12.520 -11.037 1.00 51.31 C ATOM 217 C LYS A 15 5.186 -11.080 -11.042 1.00 55.53 C ATOM 218 O LYS A 15 4.580 -10.203 -11.660 1.00 4.11 O ATOM 219 CB LYS A 15 5.205 -13.258 -12.272 1.00 4.23 C ATOM 220 CG LYS A 15 5.007 -12.491 -13.568 1.00 32.41 C ATOM 221 CD LYS A 15 3.546 -12.472 -13.986 1.00 62.43 C ATOM 222 CE LYS A 15 3.380 -12.858 -15.448 1.00 41.53 C ATOM 223 NZ LYS A 15 2.065 -13.508 -15.705 1.00 23.03 N ATOM 0 H LYS A 15 2.770 -11.871 -11.598 1.00 11.10 H new ATOM 0 HA LYS A 15 5.058 -13.014 -10.140 1.00 51.31 H new ATOM 0 HB2 LYS A 15 6.267 -13.464 -12.140 1.00 4.23 H new ATOM 0 HB3 LYS A 15 4.701 -14.221 -12.349 1.00 4.23 H new ATOM 0 HG2 LYS A 15 5.365 -11.469 -13.445 1.00 32.41 H new ATOM 0 HG3 LYS A 15 5.606 -12.946 -14.357 1.00 32.41 H new ATOM 0 HD2 LYS A 15 2.978 -13.160 -13.360 1.00 62.43 H new ATOM 0 HD3 LYS A 15 3.132 -11.477 -13.822 1.00 62.43 H new ATOM 0 HE2 LYS A 15 3.473 -11.969 -16.071 1.00 41.53 H new ATOM 0 HE3 LYS A 15 4.183 -13.536 -15.738 1.00 41.53 H new ATOM 0 HZ1 LYS A 15 1.991 -13.756 -16.712 1.00 23.03 H new ATOM 0 HZ2 LYS A 15 1.986 -14.371 -15.130 1.00 23.03 H new ATOM 0 HZ3 LYS A 15 1.298 -12.852 -15.453 1.00 23.03 H new ATOM 237 N TYR A 16 6.295 -10.843 -10.352 1.00 44.20 N ATOM 238 CA TYR A 16 6.879 -9.509 -10.277 1.00 14.54 C ATOM 239 C TYR A 16 8.400 -9.583 -10.196 1.00 3.22 C ATOM 240 O TYR A 16 8.968 -10.635 -9.901 1.00 0.35 O ATOM 241 CB TYR A 16 6.328 -8.756 -9.064 1.00 24.55 C ATOM 242 CG TYR A 16 6.847 -9.277 -7.742 1.00 73.31 C ATOM 243 CD1 TYR A 16 6.472 -10.530 -7.272 1.00 12.14 C ATOM 244 CD2 TYR A 16 7.710 -8.517 -6.964 1.00 3.25 C ATOM 245 CE1 TYR A 16 6.942 -11.010 -6.065 1.00 2.35 C ATOM 246 CE2 TYR A 16 8.187 -8.989 -5.756 1.00 72.10 C ATOM 247 CZ TYR A 16 7.800 -10.236 -5.311 1.00 12.13 C ATOM 248 OH TYR A 16 8.271 -10.709 -4.108 1.00 21.43 O ATOM 0 H TYR A 16 6.808 -11.558 -9.836 1.00 44.20 H new ATOM 0 HA TYR A 16 6.608 -8.970 -11.185 1.00 14.54 H new ATOM 0 HB2 TYR A 16 6.584 -7.700 -9.155 1.00 24.55 H new ATOM 0 HB3 TYR A 16 5.240 -8.822 -9.069 1.00 24.55 H new ATOM 0 HD1 TYR A 16 5.802 -11.139 -7.861 1.00 12.14 H new ATOM 0 HD2 TYR A 16 8.014 -7.540 -7.309 1.00 3.25 H new ATOM 0 HE1 TYR A 16 6.640 -11.985 -5.714 1.00 2.35 H new ATOM 0 HE2 TYR A 16 8.859 -8.385 -5.164 1.00 72.10 H new ATOM 0 HH TYR A 16 8.865 -10.042 -3.704 1.00 21.43 H new ATOM 258 N LYS A 17 9.056 -8.458 -10.460 1.00 13.31 N ATOM 259 CA LYS A 17 10.512 -8.391 -10.416 1.00 33.41 C ATOM 260 C LYS A 17 11.000 -8.080 -9.005 1.00 12.41 C ATOM 261 O LYS A 17 10.702 -7.020 -8.455 1.00 35.40 O ATOM 262 CB LYS A 17 11.024 -7.329 -11.391 1.00 0.22 C ATOM 263 CG LYS A 17 12.537 -7.302 -11.521 1.00 1.21 C ATOM 264 CD LYS A 17 13.115 -5.984 -11.034 1.00 2.24 C ATOM 265 CE LYS A 17 14.475 -6.179 -10.381 1.00 21.23 C ATOM 266 NZ LYS A 17 14.469 -5.763 -8.951 1.00 11.30 N ATOM 0 H LYS A 17 8.601 -7.579 -10.707 1.00 13.31 H new ATOM 0 HA LYS A 17 10.905 -9.364 -10.710 1.00 33.41 H new ATOM 0 HB2 LYS A 17 10.586 -7.508 -12.373 1.00 0.22 H new ATOM 0 HB3 LYS A 17 10.678 -6.349 -11.062 1.00 0.22 H new ATOM 0 HG2 LYS A 17 12.967 -8.123 -10.947 1.00 1.21 H new ATOM 0 HG3 LYS A 17 12.816 -7.460 -12.563 1.00 1.21 H new ATOM 0 HD2 LYS A 17 13.209 -5.294 -11.873 1.00 2.24 H new ATOM 0 HD3 LYS A 17 12.430 -5.527 -10.320 1.00 2.24 H new ATOM 0 HE2 LYS A 17 14.765 -7.227 -10.453 1.00 21.23 H new ATOM 0 HE3 LYS A 17 15.224 -5.603 -10.924 1.00 21.23 H new ATOM 0 HZ1 LYS A 17 15.414 -5.911 -8.542 1.00 11.30 H new ATOM 0 HZ2 LYS A 17 14.217 -4.756 -8.883 1.00 11.30 H new ATOM 0 HZ3 LYS A 17 13.772 -6.330 -8.427 1.00 11.30 H new ATOM 280 N ASN A 18 11.753 -9.009 -8.425 1.00 51.22 N ATOM 281 CA ASN A 18 12.283 -8.832 -7.078 1.00 42.12 C ATOM 282 C ASN A 18 13.802 -8.689 -7.106 1.00 11.11 C ATOM 283 O ASN A 18 14.433 -8.866 -8.148 1.00 24.05 O ATOM 284 CB ASN A 18 11.887 -10.015 -6.192 1.00 42.14 C ATOM 285 CG ASN A 18 11.792 -11.313 -6.970 1.00 63.32 C ATOM 286 OD1 ASN A 18 10.722 -11.913 -7.071 1.00 13.31 O ATOM 287 ND2 ASN A 18 12.916 -11.754 -7.525 1.00 34.14 N ATOM 0 H ASN A 18 12.010 -9.892 -8.867 1.00 51.22 H new ATOM 0 HA ASN A 18 11.857 -7.918 -6.664 1.00 42.12 H new ATOM 0 HB2 ASN A 18 12.618 -10.127 -5.392 1.00 42.14 H new ATOM 0 HB3 ASN A 18 10.927 -9.806 -5.720 1.00 42.14 H new ATOM 0 HD21 ASN A 18 12.914 -12.622 -8.060 1.00 34.14 H new ATOM 0 HD22 ASN A 18 13.781 -11.224 -7.416 1.00 34.14 H new ATOM 294 N SER A 19 14.382 -8.368 -5.954 1.00 13.33 N ATOM 295 CA SER A 19 15.826 -8.198 -5.846 1.00 51.31 C ATOM 296 C SER A 19 16.559 -9.423 -6.383 1.00 72.32 C ATOM 297 O SER A 19 17.679 -9.321 -6.882 1.00 21.01 O ATOM 298 CB SER A 19 16.224 -7.949 -4.390 1.00 42.41 C ATOM 299 OG SER A 19 16.928 -6.726 -4.256 1.00 12.21 O ATOM 0 H SER A 19 13.874 -8.220 -5.082 1.00 13.33 H new ATOM 0 HA SER A 19 16.111 -7.334 -6.446 1.00 51.31 H new ATOM 0 HB2 SER A 19 15.332 -7.929 -3.764 1.00 42.41 H new ATOM 0 HB3 SER A 19 16.845 -8.771 -4.034 1.00 42.41 H new ATOM 0 HG SER A 19 17.170 -6.589 -3.316 1.00 12.21 H new ATOM 305 N ALA A 20 15.917 -10.582 -6.277 1.00 21.21 N ATOM 306 CA ALA A 20 16.506 -11.828 -6.753 1.00 53.22 C ATOM 307 C ALA A 20 16.910 -11.718 -8.219 1.00 63.43 C ATOM 308 O ALA A 20 17.931 -12.266 -8.634 1.00 51.13 O ATOM 309 CB ALA A 20 15.532 -12.981 -6.557 1.00 2.51 C ATOM 0 H ALA A 20 14.989 -10.684 -5.866 1.00 21.21 H new ATOM 0 HA ALA A 20 17.405 -12.023 -6.169 1.00 53.22 H new ATOM 0 HB1 ALA A 20 15.985 -13.905 -6.917 1.00 2.51 H new ATOM 0 HB2 ALA A 20 15.295 -13.081 -5.498 1.00 2.51 H new ATOM 0 HB3 ALA A 20 14.617 -12.784 -7.116 1.00 2.51 H new ATOM 315 N GLY A 21 16.102 -11.008 -9.000 1.00 42.43 N ATOM 316 CA GLY A 21 16.393 -10.840 -10.412 1.00 61.42 C ATOM 317 C GLY A 21 15.756 -11.918 -11.267 1.00 22.11 C ATOM 318 O GLY A 21 15.641 -11.769 -12.484 1.00 24.53 O ATOM 0 H GLY A 21 15.251 -10.546 -8.680 1.00 42.43 H new ATOM 0 HA2 GLY A 21 16.037 -9.863 -10.740 1.00 61.42 H new ATOM 0 HA3 GLY A 21 17.473 -10.853 -10.561 1.00 61.42 H new ATOM 322 N LYS A 22 15.342 -13.008 -10.630 1.00 73.11 N ATOM 323 CA LYS A 22 14.713 -14.116 -11.339 1.00 21.51 C ATOM 324 C LYS A 22 13.193 -13.995 -11.300 1.00 61.10 C ATOM 325 O LYS A 22 12.597 -13.879 -10.229 1.00 24.32 O ATOM 326 CB LYS A 22 15.145 -15.451 -10.726 1.00 54.24 C ATOM 327 CG LYS A 22 16.499 -15.935 -11.216 1.00 34.13 C ATOM 328 CD LYS A 22 16.644 -17.439 -11.055 1.00 23.01 C ATOM 329 CE LYS A 22 17.523 -18.033 -12.144 1.00 65.55 C ATOM 330 NZ LYS A 22 17.459 -19.521 -12.159 1.00 23.21 N ATOM 0 H LYS A 22 15.431 -13.148 -9.624 1.00 73.11 H new ATOM 0 HA LYS A 22 15.036 -14.079 -12.379 1.00 21.51 H new ATOM 0 HB2 LYS A 22 15.175 -15.350 -9.641 1.00 54.24 H new ATOM 0 HB3 LYS A 22 14.394 -16.207 -10.955 1.00 54.24 H new ATOM 0 HG2 LYS A 22 16.625 -15.666 -12.265 1.00 34.13 H new ATOM 0 HG3 LYS A 22 17.290 -15.431 -10.661 1.00 34.13 H new ATOM 0 HD2 LYS A 22 17.073 -17.662 -10.078 1.00 23.01 H new ATOM 0 HD3 LYS A 22 15.660 -17.906 -11.085 1.00 23.01 H new ATOM 0 HE2 LYS A 22 17.211 -17.646 -13.114 1.00 65.55 H new ATOM 0 HE3 LYS A 22 18.555 -17.715 -11.992 1.00 65.55 H new ATOM 0 HZ1 LYS A 22 18.072 -19.887 -12.915 1.00 23.21 H new ATOM 0 HZ2 LYS A 22 17.781 -19.892 -11.242 1.00 23.21 H new ATOM 0 HZ3 LYS A 22 16.479 -19.825 -12.330 1.00 23.21 H new ATOM 344 N ASP A 23 12.572 -14.024 -12.474 1.00 13.22 N ATOM 345 CA ASP A 23 11.121 -13.920 -12.573 1.00 54.44 C ATOM 346 C ASP A 23 10.440 -15.035 -11.786 1.00 63.20 C ATOM 347 O ASP A 23 10.631 -16.218 -12.072 1.00 1.21 O ATOM 348 CB ASP A 23 10.683 -13.973 -14.038 1.00 45.42 C ATOM 349 CG ASP A 23 11.276 -15.157 -14.777 1.00 13.14 C ATOM 350 OD1 ASP A 23 12.368 -15.005 -15.362 1.00 63.25 O ATOM 351 OD2 ASP A 23 10.647 -16.236 -14.768 1.00 10.41 O ATOM 0 H ASP A 23 13.050 -14.119 -13.370 1.00 13.22 H new ATOM 0 HA ASP A 23 10.821 -12.963 -12.146 1.00 54.44 H new ATOM 0 HB2 ASP A 23 9.595 -14.025 -14.087 1.00 45.42 H new ATOM 0 HB3 ASP A 23 10.981 -13.051 -14.537 1.00 45.42 H new ATOM 356 N THR A 24 9.646 -14.651 -10.791 1.00 71.35 N ATOM 357 CA THR A 24 8.939 -15.618 -9.961 1.00 61.21 C ATOM 358 C THR A 24 7.429 -15.446 -10.081 1.00 2.24 C ATOM 359 O THR A 24 6.920 -14.325 -10.078 1.00 42.25 O ATOM 360 CB THR A 24 9.344 -15.489 -8.480 1.00 74.04 C ATOM 361 OG1 THR A 24 8.809 -16.585 -7.729 1.00 41.32 O ATOM 362 CG2 THR A 24 8.845 -14.176 -7.896 1.00 5.10 C ATOM 0 H THR A 24 9.477 -13.677 -10.541 1.00 71.35 H new ATOM 0 HA THR A 24 9.218 -16.608 -10.321 1.00 61.21 H new ATOM 0 HB THR A 24 10.432 -15.505 -8.420 1.00 74.04 H new ATOM 0 HG1 THR A 24 9.072 -16.497 -6.789 1.00 41.32 H new ATOM 0 HG21 THR A 24 9.143 -14.107 -6.850 1.00 5.10 H new ATOM 0 HG22 THR A 24 9.276 -13.343 -8.452 1.00 5.10 H new ATOM 0 HG23 THR A 24 7.758 -14.136 -7.968 1.00 5.10 H new ATOM 370 N PHE A 25 6.717 -16.563 -10.184 1.00 62.10 N ATOM 371 CA PHE A 25 5.264 -16.535 -10.305 1.00 22.24 C ATOM 372 C PHE A 25 4.611 -17.365 -9.204 1.00 30.54 C ATOM 373 O PHE A 25 5.134 -18.406 -8.803 1.00 71.15 O ATOM 374 CB PHE A 25 4.835 -17.059 -11.677 1.00 30.13 C ATOM 375 CG PHE A 25 5.557 -18.308 -12.094 1.00 62.12 C ATOM 376 CD1 PHE A 25 5.086 -19.555 -11.717 1.00 25.40 C ATOM 377 CD2 PHE A 25 6.707 -18.235 -12.864 1.00 3.34 C ATOM 378 CE1 PHE A 25 5.748 -20.707 -12.100 1.00 5.22 C ATOM 379 CE2 PHE A 25 7.373 -19.383 -13.250 1.00 2.43 C ATOM 380 CZ PHE A 25 6.894 -20.620 -12.866 1.00 70.04 C ATOM 0 H PHE A 25 7.122 -17.499 -10.186 1.00 62.10 H new ATOM 0 HA PHE A 25 4.935 -15.501 -10.200 1.00 22.24 H new ATOM 0 HB2 PHE A 25 3.763 -17.256 -11.663 1.00 30.13 H new ATOM 0 HB3 PHE A 25 5.007 -16.283 -12.423 1.00 30.13 H new ATOM 0 HD1 PHE A 25 4.191 -19.628 -11.117 1.00 25.40 H new ATOM 0 HD2 PHE A 25 7.087 -17.270 -13.166 1.00 3.34 H new ATOM 0 HE1 PHE A 25 5.370 -21.673 -11.801 1.00 5.22 H new ATOM 0 HE2 PHE A 25 8.267 -19.313 -13.851 1.00 2.43 H new ATOM 0 HZ PHE A 25 7.415 -21.518 -13.164 1.00 70.04 H new ATOM 390 N ILE A 26 3.466 -16.897 -8.718 1.00 61.43 N ATOM 391 CA ILE A 26 2.741 -17.596 -7.664 1.00 62.23 C ATOM 392 C ILE A 26 1.289 -17.836 -8.062 1.00 72.11 C ATOM 393 O ILE A 26 0.569 -16.903 -8.419 1.00 34.35 O ATOM 394 CB ILE A 26 2.776 -16.810 -6.340 1.00 40.15 C ATOM 395 CG1 ILE A 26 2.010 -17.566 -5.253 1.00 11.31 C ATOM 396 CG2 ILE A 26 2.194 -15.418 -6.536 1.00 1.22 C ATOM 397 CD1 ILE A 26 2.389 -17.152 -3.848 1.00 62.12 C ATOM 0 H ILE A 26 3.021 -16.037 -9.037 1.00 61.43 H new ATOM 0 HA ILE A 26 3.239 -18.555 -7.521 1.00 62.23 H new ATOM 0 HB ILE A 26 3.813 -16.707 -6.022 1.00 40.15 H new ATOM 0 HG12 ILE A 26 0.941 -17.406 -5.395 1.00 11.31 H new ATOM 0 HG13 ILE A 26 2.190 -18.635 -5.369 1.00 11.31 H new ATOM 0 HG21 ILE A 26 2.225 -14.874 -5.592 1.00 1.22 H new ATOM 0 HG22 ILE A 26 2.778 -14.881 -7.283 1.00 1.22 H new ATOM 0 HG23 ILE A 26 1.161 -15.500 -6.873 1.00 1.22 H new ATOM 0 HD11 ILE A 26 1.807 -17.729 -3.129 1.00 62.12 H new ATOM 0 HD12 ILE A 26 3.451 -17.338 -3.688 1.00 62.12 H new ATOM 0 HD13 ILE A 26 2.183 -16.090 -3.713 1.00 62.12 H new ATOM 409 N LYS A 27 0.863 -19.093 -7.997 1.00 63.11 N ATOM 410 CA LYS A 27 -0.504 -19.457 -8.347 1.00 75.51 C ATOM 411 C LYS A 27 -1.421 -19.364 -7.131 1.00 65.20 C ATOM 412 O LYS A 27 -1.046 -19.761 -6.027 1.00 73.42 O ATOM 413 CB LYS A 27 -0.545 -20.875 -8.922 1.00 73.10 C ATOM 414 CG LYS A 27 -0.096 -21.943 -7.940 1.00 30.02 C ATOM 415 CD LYS A 27 -1.260 -22.806 -7.484 1.00 33.43 C ATOM 416 CE LYS A 27 -0.788 -23.975 -6.633 1.00 4.05 C ATOM 417 NZ LYS A 27 -0.341 -25.124 -7.467 1.00 64.24 N ATOM 0 H LYS A 27 1.446 -19.877 -7.705 1.00 63.11 H new ATOM 0 HA LYS A 27 -0.858 -18.755 -9.102 1.00 75.51 H new ATOM 0 HB2 LYS A 27 -1.561 -21.097 -9.247 1.00 73.10 H new ATOM 0 HB3 LYS A 27 0.090 -20.918 -9.807 1.00 73.10 H new ATOM 0 HG2 LYS A 27 0.663 -22.571 -8.406 1.00 30.02 H new ATOM 0 HG3 LYS A 27 0.369 -21.471 -7.075 1.00 30.02 H new ATOM 0 HD2 LYS A 27 -1.962 -22.199 -6.913 1.00 33.43 H new ATOM 0 HD3 LYS A 27 -1.798 -23.182 -8.354 1.00 33.43 H new ATOM 0 HE2 LYS A 27 0.032 -23.650 -5.993 1.00 4.05 H new ATOM 0 HE3 LYS A 27 -1.597 -24.296 -5.976 1.00 4.05 H new ATOM 0 HZ1 LYS A 27 -0.027 -25.900 -6.850 1.00 64.24 H new ATOM 0 HZ2 LYS A 27 -1.131 -25.451 -8.060 1.00 64.24 H new ATOM 0 HZ3 LYS A 27 0.448 -24.825 -8.075 1.00 64.24 H new ATOM 431 N CYS A 28 -2.623 -18.838 -7.340 1.00 63.35 N ATOM 432 CA CYS A 28 -3.593 -18.694 -6.262 1.00 52.22 C ATOM 433 C CYS A 28 -4.854 -19.502 -6.554 1.00 14.15 C ATOM 434 O CYS A 28 -5.260 -19.673 -7.703 1.00 73.22 O ATOM 435 CB CYS A 28 -3.953 -17.220 -6.066 1.00 3.34 C ATOM 436 SG CYS A 28 -2.514 -16.103 -6.021 1.00 31.15 S ATOM 0 H CYS A 28 -2.949 -18.504 -8.247 1.00 63.35 H new ATOM 0 HA CYS A 28 -3.141 -19.076 -5.346 1.00 52.22 H new ATOM 0 HB2 CYS A 28 -4.616 -16.909 -6.873 1.00 3.34 H new ATOM 0 HB3 CYS A 28 -4.511 -17.114 -5.136 1.00 3.34 H new ATOM 441 N PRO A 29 -5.490 -20.011 -5.488 1.00 13.22 N ATOM 442 CA PRO A 29 -6.715 -20.808 -5.603 1.00 62.40 C ATOM 443 C PRO A 29 -7.912 -19.972 -6.041 1.00 33.11 C ATOM 444 O PRO A 29 -7.756 -18.850 -6.524 1.00 33.24 O ATOM 445 CB PRO A 29 -6.925 -21.342 -4.184 1.00 14.12 C ATOM 446 CG PRO A 29 -6.240 -20.356 -3.303 1.00 2.43 C ATOM 447 CD PRO A 29 -5.063 -19.846 -4.088 1.00 70.42 C ATOM 0 HA PRO A 29 -6.624 -21.589 -6.358 1.00 62.40 H new ATOM 0 HB2 PRO A 29 -7.985 -21.419 -3.943 1.00 14.12 H new ATOM 0 HB3 PRO A 29 -6.499 -22.339 -4.069 1.00 14.12 H new ATOM 0 HG2 PRO A 29 -6.912 -19.541 -3.033 1.00 2.43 H new ATOM 0 HG3 PRO A 29 -5.916 -20.823 -2.373 1.00 2.43 H new ATOM 0 HD2 PRO A 29 -4.845 -18.804 -3.854 1.00 70.42 H new ATOM 0 HD3 PRO A 29 -4.159 -20.416 -3.874 1.00 70.42 H new ATOM 455 N LYS A 30 -9.108 -20.525 -5.869 1.00 54.52 N ATOM 456 CA LYS A 30 -10.334 -19.829 -6.245 1.00 21.43 C ATOM 457 C LYS A 30 -11.099 -19.369 -5.008 1.00 40.21 C ATOM 458 O LYS A 30 -12.253 -18.949 -5.100 1.00 45.44 O ATOM 459 CB LYS A 30 -11.221 -20.740 -7.096 1.00 61.43 C ATOM 460 CG LYS A 30 -10.709 -20.936 -8.513 1.00 31.21 C ATOM 461 CD LYS A 30 -11.693 -20.401 -9.540 1.00 62.41 C ATOM 462 CE LYS A 30 -11.695 -18.881 -9.570 1.00 55.33 C ATOM 463 NZ LYS A 30 -10.394 -18.333 -10.045 1.00 34.14 N ATOM 0 H LYS A 30 -9.255 -21.453 -5.472 1.00 54.52 H new ATOM 0 HA LYS A 30 -10.059 -18.951 -6.829 1.00 21.43 H new ATOM 0 HB2 LYS A 30 -11.301 -21.712 -6.610 1.00 61.43 H new ATOM 0 HB3 LYS A 30 -12.226 -20.320 -7.137 1.00 61.43 H new ATOM 0 HG2 LYS A 30 -9.751 -20.430 -8.628 1.00 31.21 H new ATOM 0 HG3 LYS A 30 -10.533 -21.996 -8.694 1.00 31.21 H new ATOM 0 HD2 LYS A 30 -11.435 -20.785 -10.527 1.00 62.41 H new ATOM 0 HD3 LYS A 30 -12.695 -20.763 -9.309 1.00 62.41 H new ATOM 0 HE2 LYS A 30 -12.496 -18.532 -10.222 1.00 55.33 H new ATOM 0 HE3 LYS A 30 -11.907 -18.498 -8.572 1.00 55.33 H new ATOM 0 HZ1 LYS A 30 -10.525 -17.350 -10.357 1.00 34.14 H new ATOM 0 HZ2 LYS A 30 -9.702 -18.361 -9.269 1.00 34.14 H new ATOM 0 HZ3 LYS A 30 -10.046 -18.905 -10.841 1.00 34.14 H new ATOM 477 N PHE A 31 -10.449 -19.449 -3.852 1.00 31.32 N ATOM 478 CA PHE A 31 -11.068 -19.040 -2.597 1.00 34.14 C ATOM 479 C PHE A 31 -10.886 -17.543 -2.363 1.00 23.45 C ATOM 480 O PHE A 31 -10.208 -16.862 -3.132 1.00 70.00 O ATOM 481 CB PHE A 31 -10.471 -19.827 -1.428 1.00 72.12 C ATOM 482 CG PHE A 31 -11.476 -20.187 -0.372 1.00 14.13 C ATOM 483 CD1 PHE A 31 -11.300 -19.775 0.939 1.00 34.25 C ATOM 484 CD2 PHE A 31 -12.597 -20.937 -0.690 1.00 20.22 C ATOM 485 CE1 PHE A 31 -12.224 -20.104 1.914 1.00 23.21 C ATOM 486 CE2 PHE A 31 -13.524 -21.269 0.280 1.00 3.24 C ATOM 487 CZ PHE A 31 -13.336 -20.853 1.584 1.00 13.11 C ATOM 0 H PHE A 31 -9.493 -19.793 -3.758 1.00 31.32 H new ATOM 0 HA PHE A 31 -12.135 -19.253 -2.661 1.00 34.14 H new ATOM 0 HB2 PHE A 31 -10.015 -20.740 -1.811 1.00 72.12 H new ATOM 0 HB3 PHE A 31 -9.674 -19.239 -0.974 1.00 72.12 H new ATOM 0 HD1 PHE A 31 -10.431 -19.190 1.203 1.00 34.25 H new ATOM 0 HD2 PHE A 31 -12.748 -21.266 -1.708 1.00 20.22 H new ATOM 0 HE1 PHE A 31 -12.076 -19.776 2.932 1.00 23.21 H new ATOM 0 HE2 PHE A 31 -14.394 -21.853 0.019 1.00 3.24 H new ATOM 0 HZ PHE A 31 -14.058 -21.113 2.344 1.00 13.11 H new ATOM 497 N ASP A 32 -11.495 -17.039 -1.296 1.00 15.04 N ATOM 498 CA ASP A 32 -11.401 -15.623 -0.959 1.00 25.33 C ATOM 499 C ASP A 32 -9.951 -15.222 -0.702 1.00 53.32 C ATOM 500 O ASP A 32 -9.112 -16.062 -0.383 1.00 4.13 O ATOM 501 CB ASP A 32 -12.254 -15.311 0.271 1.00 34.53 C ATOM 502 CG ASP A 32 -13.692 -14.992 -0.088 1.00 12.30 C ATOM 503 OD1 ASP A 32 -13.979 -13.817 -0.401 1.00 2.13 O ATOM 504 OD2 ASP A 32 -14.531 -15.916 -0.057 1.00 64.43 O ATOM 0 H ASP A 32 -12.059 -17.590 -0.649 1.00 15.04 H new ATOM 0 HA ASP A 32 -11.775 -15.048 -1.806 1.00 25.33 H new ATOM 0 HB2 ASP A 32 -12.233 -16.163 0.950 1.00 34.53 H new ATOM 0 HB3 ASP A 32 -11.820 -14.466 0.806 1.00 34.53 H new ATOM 509 N ASN A 33 -9.666 -13.932 -0.846 1.00 2.42 N ATOM 510 CA ASN A 33 -8.318 -13.419 -0.631 1.00 45.33 C ATOM 511 C ASN A 33 -7.304 -14.182 -1.478 1.00 60.23 C ATOM 512 O ASN A 33 -6.112 -14.203 -1.172 1.00 3.13 O ATOM 513 CB ASN A 33 -7.941 -13.519 0.848 1.00 2.43 C ATOM 514 CG ASN A 33 -6.714 -12.695 1.189 1.00 12.35 C ATOM 515 OD1 ASN A 33 -6.112 -12.068 0.318 1.00 42.21 O ATOM 516 ND2 ASN A 33 -6.339 -12.693 2.463 1.00 4.22 N ATOM 0 H ASN A 33 -10.350 -13.223 -1.111 1.00 2.42 H new ATOM 0 HA ASN A 33 -8.303 -12.372 -0.933 1.00 45.33 H new ATOM 0 HB2 ASN A 33 -8.781 -13.185 1.458 1.00 2.43 H new ATOM 0 HB3 ASN A 33 -7.757 -14.563 1.103 1.00 2.43 H new ATOM 0 HD21 ASN A 33 -5.521 -12.157 2.753 1.00 4.22 H new ATOM 0 HD22 ASN A 33 -6.869 -13.228 3.151 1.00 4.22 H new ATOM 523 N LYS A 34 -7.786 -14.809 -2.546 1.00 51.22 N ATOM 524 CA LYS A 34 -6.924 -15.572 -3.440 1.00 63.51 C ATOM 525 C LYS A 34 -7.456 -15.539 -4.869 1.00 62.42 C ATOM 526 O LYS A 34 -7.359 -16.524 -5.602 1.00 21.21 O ATOM 527 CB LYS A 34 -6.812 -17.021 -2.960 1.00 23.23 C ATOM 528 CG LYS A 34 -5.821 -17.210 -1.824 1.00 33.52 C ATOM 529 CD LYS A 34 -6.528 -17.373 -0.489 1.00 13.33 C ATOM 530 CE LYS A 34 -5.664 -18.126 0.512 1.00 55.54 C ATOM 531 NZ LYS A 34 -4.655 -17.237 1.152 1.00 33.30 N ATOM 0 H LYS A 34 -8.770 -14.803 -2.813 1.00 51.22 H new ATOM 0 HA LYS A 34 -5.935 -15.114 -3.429 1.00 63.51 H new ATOM 0 HB2 LYS A 34 -7.794 -17.364 -2.635 1.00 23.23 H new ATOM 0 HB3 LYS A 34 -6.515 -17.651 -3.799 1.00 23.23 H new ATOM 0 HG2 LYS A 34 -5.205 -18.087 -2.020 1.00 33.52 H new ATOM 0 HG3 LYS A 34 -5.150 -16.352 -1.779 1.00 33.52 H new ATOM 0 HD2 LYS A 34 -6.780 -16.391 -0.088 1.00 13.33 H new ATOM 0 HD3 LYS A 34 -7.466 -17.908 -0.636 1.00 13.33 H new ATOM 0 HE2 LYS A 34 -6.299 -18.567 1.280 1.00 55.54 H new ATOM 0 HE3 LYS A 34 -5.156 -18.948 0.008 1.00 55.54 H new ATOM 0 HZ1 LYS A 34 -4.413 -17.608 2.093 1.00 33.30 H new ATOM 0 HZ2 LYS A 34 -3.799 -17.203 0.563 1.00 33.30 H new ATOM 0 HZ3 LYS A 34 -5.048 -16.279 1.248 1.00 33.30 H new ATOM 545 N LYS A 35 -8.017 -14.400 -5.261 1.00 22.34 N ATOM 546 CA LYS A 35 -8.562 -14.237 -6.603 1.00 70.00 C ATOM 547 C LYS A 35 -7.507 -13.681 -7.555 1.00 35.24 C ATOM 548 O LYS A 35 -6.569 -13.006 -7.131 1.00 65.23 O ATOM 549 CB LYS A 35 -9.777 -13.308 -6.573 1.00 14.44 C ATOM 550 CG LYS A 35 -9.415 -11.833 -6.580 1.00 54.52 C ATOM 551 CD LYS A 35 -10.652 -10.954 -6.483 1.00 63.45 C ATOM 552 CE LYS A 35 -10.928 -10.234 -7.794 1.00 61.24 C ATOM 553 NZ LYS A 35 -10.460 -8.821 -7.760 1.00 1.10 N ATOM 0 H LYS A 35 -8.106 -13.575 -4.667 1.00 22.34 H new ATOM 0 HA LYS A 35 -8.871 -15.218 -6.964 1.00 70.00 H new ATOM 0 HB2 LYS A 35 -10.409 -13.522 -7.435 1.00 14.44 H new ATOM 0 HB3 LYS A 35 -10.367 -13.524 -5.683 1.00 14.44 H new ATOM 0 HG2 LYS A 35 -8.748 -11.617 -5.745 1.00 54.52 H new ATOM 0 HG3 LYS A 35 -8.870 -11.596 -7.493 1.00 54.52 H new ATOM 0 HD2 LYS A 35 -11.514 -11.565 -6.214 1.00 63.45 H new ATOM 0 HD3 LYS A 35 -10.518 -10.223 -5.686 1.00 63.45 H new ATOM 0 HE2 LYS A 35 -10.432 -10.761 -8.609 1.00 61.24 H new ATOM 0 HE3 LYS A 35 -11.998 -10.257 -8.003 1.00 61.24 H new ATOM 0 HZ1 LYS A 35 -10.712 -8.350 -8.653 1.00 1.10 H new ATOM 0 HZ2 LYS A 35 -10.913 -8.324 -6.967 1.00 1.10 H new ATOM 0 HZ3 LYS A 35 -9.428 -8.800 -7.637 1.00 1.10 H new ATOM 567 N CYS A 36 -7.669 -13.968 -8.842 1.00 40.31 N ATOM 568 CA CYS A 36 -6.732 -13.496 -9.854 1.00 41.04 C ATOM 569 C CYS A 36 -7.445 -12.645 -10.902 1.00 32.44 C ATOM 570 O CYS A 36 -8.534 -12.990 -11.362 1.00 34.15 O ATOM 571 CB CYS A 36 -6.039 -14.681 -10.530 1.00 30.12 C ATOM 572 SG CYS A 36 -4.268 -14.415 -10.864 1.00 20.25 S ATOM 0 H CYS A 36 -8.441 -14.525 -9.209 1.00 40.31 H new ATOM 0 HA CYS A 36 -5.982 -12.879 -9.359 1.00 41.04 H new ATOM 0 HB2 CYS A 36 -6.150 -15.562 -9.898 1.00 30.12 H new ATOM 0 HB3 CYS A 36 -6.547 -14.897 -11.470 1.00 30.12 H new ATOM 577 N THR A 37 -6.823 -11.531 -11.275 1.00 30.40 N ATOM 578 CA THR A 37 -7.397 -10.631 -12.266 1.00 54.15 C ATOM 579 C THR A 37 -6.354 -10.206 -13.293 1.00 61.34 C ATOM 580 O THR A 37 -5.225 -10.697 -13.286 1.00 62.24 O ATOM 581 CB THR A 37 -7.992 -9.373 -11.605 1.00 60.04 C ATOM 582 OG1 THR A 37 -8.213 -9.610 -10.211 1.00 24.54 O ATOM 583 CG2 THR A 37 -9.302 -8.979 -12.271 1.00 62.54 C ATOM 0 H THR A 37 -5.921 -11.231 -10.905 1.00 30.40 H new ATOM 0 HA THR A 37 -8.194 -11.181 -12.767 1.00 54.15 H new ATOM 0 HB THR A 37 -7.281 -8.556 -11.726 1.00 60.04 H new ATOM 0 HG1 THR A 37 -8.590 -8.805 -9.798 1.00 24.54 H new ATOM 0 HG21 THR A 37 -9.703 -8.088 -11.787 1.00 62.54 H new ATOM 0 HG22 THR A 37 -9.125 -8.770 -13.326 1.00 62.54 H new ATOM 0 HG23 THR A 37 -10.018 -9.796 -12.178 1.00 62.54 H new ATOM 591 N LYS A 38 -6.738 -9.290 -14.176 1.00 62.31 N ATOM 592 CA LYS A 38 -5.835 -8.797 -15.209 1.00 40.03 C ATOM 593 C LYS A 38 -4.495 -8.383 -14.609 1.00 32.11 C ATOM 594 O LYS A 38 -4.421 -7.989 -13.445 1.00 32.42 O ATOM 595 CB LYS A 38 -6.465 -7.611 -15.943 1.00 15.14 C ATOM 596 CG LYS A 38 -6.494 -7.775 -17.452 1.00 40.43 C ATOM 597 CD LYS A 38 -6.951 -6.500 -18.143 1.00 22.52 C ATOM 598 CE LYS A 38 -8.401 -6.179 -17.817 1.00 74.31 C ATOM 599 NZ LYS A 38 -8.547 -4.827 -17.210 1.00 72.30 N ATOM 0 H LYS A 38 -7.669 -8.874 -14.197 1.00 62.31 H new ATOM 0 HA LYS A 38 -5.661 -9.605 -15.919 1.00 40.03 H new ATOM 0 HB2 LYS A 38 -7.484 -7.471 -15.582 1.00 15.14 H new ATOM 0 HB3 LYS A 38 -5.911 -6.705 -15.695 1.00 15.14 H new ATOM 0 HG2 LYS A 38 -5.501 -8.047 -17.808 1.00 40.43 H new ATOM 0 HG3 LYS A 38 -7.163 -8.594 -17.717 1.00 40.43 H new ATOM 0 HD2 LYS A 38 -6.315 -5.670 -17.835 1.00 22.52 H new ATOM 0 HD3 LYS A 38 -6.835 -6.607 -19.221 1.00 22.52 H new ATOM 0 HE2 LYS A 38 -8.999 -6.235 -18.727 1.00 74.31 H new ATOM 0 HE3 LYS A 38 -8.794 -6.929 -17.131 1.00 74.31 H new ATOM 0 HZ1 LYS A 38 -9.550 -4.646 -17.002 1.00 72.30 H new ATOM 0 HZ2 LYS A 38 -7.997 -4.781 -16.328 1.00 72.30 H new ATOM 0 HZ3 LYS A 38 -8.196 -4.108 -17.875 1.00 72.30 H new ATOM 613 N ASP A 39 -3.440 -8.474 -15.410 1.00 42.45 N ATOM 614 CA ASP A 39 -2.103 -8.106 -14.959 1.00 1.03 C ATOM 615 C ASP A 39 -2.091 -6.689 -14.393 1.00 21.31 C ATOM 616 O ASP A 39 -1.696 -6.471 -13.248 1.00 75.13 O ATOM 617 CB ASP A 39 -1.104 -8.217 -16.111 1.00 45.43 C ATOM 618 CG ASP A 39 -1.705 -7.803 -17.440 1.00 64.54 C ATOM 619 OD1 ASP A 39 -1.664 -6.597 -17.761 1.00 65.02 O ATOM 620 OD2 ASP A 39 -2.215 -8.687 -18.160 1.00 52.32 O ATOM 0 H ASP A 39 -3.484 -8.800 -16.376 1.00 42.45 H new ATOM 0 HA ASP A 39 -1.811 -8.796 -14.168 1.00 1.03 H new ATOM 0 HB2 ASP A 39 -0.237 -7.592 -15.897 1.00 45.43 H new ATOM 0 HB3 ASP A 39 -0.747 -9.245 -16.181 1.00 45.43 H new ATOM 625 N ASN A 40 -2.525 -5.730 -15.204 1.00 1.02 N ATOM 626 CA ASN A 40 -2.563 -4.334 -14.784 1.00 45.45 C ATOM 627 C ASN A 40 -3.831 -4.038 -13.990 1.00 21.34 C ATOM 628 O ASN A 40 -4.019 -2.929 -13.492 1.00 32.45 O ATOM 629 CB ASN A 40 -2.484 -3.411 -16.003 1.00 33.33 C ATOM 630 CG ASN A 40 -1.074 -3.289 -16.546 1.00 4.25 C ATOM 631 OD1 ASN A 40 -0.662 -2.221 -17.001 1.00 32.53 O ATOM 632 ND2 ASN A 40 -0.325 -4.385 -16.500 1.00 10.32 N ATOM 0 H ASN A 40 -2.855 -5.894 -16.155 1.00 1.02 H new ATOM 0 HA ASN A 40 -1.702 -4.151 -14.141 1.00 45.45 H new ATOM 0 HB2 ASN A 40 -3.140 -3.791 -16.786 1.00 33.33 H new ATOM 0 HB3 ASN A 40 -2.852 -2.422 -15.731 1.00 33.33 H new ATOM 0 HD21 ASN A 40 0.633 -4.363 -16.850 1.00 10.32 H new ATOM 0 HD22 ASN A 40 -0.708 -5.248 -16.114 1.00 10.32 H new ATOM 639 N ASN A 41 -4.697 -5.040 -13.875 1.00 55.52 N ATOM 640 CA ASN A 41 -5.948 -4.888 -13.141 1.00 13.52 C ATOM 641 C ASN A 41 -5.699 -4.287 -11.760 1.00 72.35 C ATOM 642 O ASN A 41 -5.793 -3.074 -11.572 1.00 71.22 O ATOM 643 CB ASN A 41 -6.650 -6.240 -13.002 1.00 51.02 C ATOM 644 CG ASN A 41 -7.969 -6.134 -12.261 1.00 50.32 C ATOM 645 OD1 ASN A 41 -8.989 -5.757 -12.838 1.00 73.21 O ATOM 646 ND2 ASN A 41 -7.954 -6.466 -10.976 1.00 4.14 N ATOM 0 H ASN A 41 -4.555 -5.965 -14.280 1.00 55.52 H new ATOM 0 HA ASN A 41 -6.590 -4.209 -13.703 1.00 13.52 H new ATOM 0 HB2 ASN A 41 -6.826 -6.658 -13.993 1.00 51.02 H new ATOM 0 HB3 ASN A 41 -5.995 -6.934 -12.475 1.00 51.02 H new ATOM 0 HD21 ASN A 41 -8.811 -6.414 -10.426 1.00 4.14 H new ATOM 0 HD22 ASN A 41 -7.085 -6.773 -10.539 1.00 4.14 H new ATOM 653 N LYS A 42 -5.381 -5.145 -10.797 1.00 64.22 N ATOM 654 CA LYS A 42 -5.116 -4.702 -9.434 1.00 4.43 C ATOM 655 C LYS A 42 -4.196 -5.682 -8.712 1.00 14.44 C ATOM 656 O LYS A 42 -4.325 -5.896 -7.506 1.00 33.20 O ATOM 657 CB LYS A 42 -6.427 -4.552 -8.660 1.00 55.21 C ATOM 658 CG LYS A 42 -7.190 -3.282 -8.997 1.00 35.33 C ATOM 659 CD LYS A 42 -8.141 -2.890 -7.878 1.00 1.20 C ATOM 660 CE LYS A 42 -9.568 -2.745 -8.384 1.00 42.31 C ATOM 661 NZ LYS A 42 -10.437 -2.042 -7.400 1.00 21.54 N ATOM 0 H LYS A 42 -5.301 -6.152 -10.936 1.00 64.22 H new ATOM 0 HA LYS A 42 -4.618 -3.734 -9.484 1.00 4.43 H new ATOM 0 HB2 LYS A 42 -7.062 -5.413 -8.867 1.00 55.21 H new ATOM 0 HB3 LYS A 42 -6.212 -4.564 -7.592 1.00 55.21 H new ATOM 0 HG2 LYS A 42 -6.485 -2.470 -9.178 1.00 35.33 H new ATOM 0 HG3 LYS A 42 -7.752 -3.428 -9.919 1.00 35.33 H new ATOM 0 HD2 LYS A 42 -8.108 -3.643 -7.091 1.00 1.20 H new ATOM 0 HD3 LYS A 42 -7.814 -1.950 -7.434 1.00 1.20 H new ATOM 0 HE2 LYS A 42 -9.565 -2.194 -9.325 1.00 42.31 H new ATOM 0 HE3 LYS A 42 -9.981 -3.732 -8.593 1.00 42.31 H new ATOM 0 HZ1 LYS A 42 -11.401 -1.963 -7.782 1.00 21.54 H new ATOM 0 HZ2 LYS A 42 -10.460 -2.580 -6.510 1.00 21.54 H new ATOM 0 HZ3 LYS A 42 -10.058 -1.091 -7.219 1.00 21.54 H new ATOM 675 N CYS A 43 -3.268 -6.273 -9.456 1.00 1.11 N ATOM 676 CA CYS A 43 -2.326 -7.229 -8.887 1.00 70.41 C ATOM 677 C CYS A 43 -1.178 -6.510 -8.185 1.00 30.25 C ATOM 678 O CYS A 43 -0.516 -5.653 -8.770 1.00 50.50 O ATOM 679 CB CYS A 43 -1.775 -8.146 -9.981 1.00 22.11 C ATOM 680 SG CYS A 43 -0.434 -9.246 -9.423 1.00 72.32 S ATOM 0 H CYS A 43 -3.148 -6.107 -10.455 1.00 1.11 H new ATOM 0 HA CYS A 43 -2.858 -7.831 -8.151 1.00 70.41 H new ATOM 0 HB2 CYS A 43 -2.589 -8.754 -10.375 1.00 22.11 H new ATOM 0 HB3 CYS A 43 -1.409 -7.533 -10.804 1.00 22.11 H new ATOM 685 N THR A 44 -0.947 -6.866 -6.925 1.00 1.05 N ATOM 686 CA THR A 44 0.120 -6.255 -6.141 1.00 75.12 C ATOM 687 C THR A 44 0.663 -7.227 -5.100 1.00 51.01 C ATOM 688 O THR A 44 0.019 -8.223 -4.771 1.00 23.35 O ATOM 689 CB THR A 44 -0.366 -4.978 -5.430 1.00 54.14 C ATOM 690 OG1 THR A 44 -1.784 -4.842 -5.582 1.00 22.12 O ATOM 691 CG2 THR A 44 0.329 -3.747 -5.993 1.00 60.52 C ATOM 0 H THR A 44 -1.485 -7.574 -6.425 1.00 1.05 H new ATOM 0 HA THR A 44 0.915 -5.993 -6.839 1.00 75.12 H new ATOM 0 HB THR A 44 -0.120 -5.063 -4.371 1.00 54.14 H new ATOM 0 HG1 THR A 44 -2.085 -4.029 -5.126 1.00 22.12 H new ATOM 0 HG21 THR A 44 -0.030 -2.858 -5.475 1.00 60.52 H new ATOM 0 HG22 THR A 44 1.406 -3.840 -5.850 1.00 60.52 H new ATOM 0 HG23 THR A 44 0.110 -3.661 -7.057 1.00 60.52 H new ATOM 699 N VAL A 45 1.852 -6.931 -4.584 1.00 53.22 N ATOM 700 CA VAL A 45 2.481 -7.778 -3.578 1.00 41.13 C ATOM 701 C VAL A 45 2.389 -7.147 -2.193 1.00 62.43 C ATOM 702 O VAL A 45 2.961 -6.086 -1.944 1.00 55.31 O ATOM 703 CB VAL A 45 3.961 -8.042 -3.913 1.00 2.30 C ATOM 704 CG1 VAL A 45 4.696 -6.732 -4.155 1.00 12.14 C ATOM 705 CG2 VAL A 45 4.625 -8.837 -2.799 1.00 63.34 C ATOM 0 H VAL A 45 2.399 -6.111 -4.846 1.00 53.22 H new ATOM 0 HA VAL A 45 1.941 -8.725 -3.579 1.00 41.13 H new ATOM 0 HB VAL A 45 4.009 -8.632 -4.828 1.00 2.30 H new ATOM 0 HG11 VAL A 45 5.740 -6.939 -4.390 1.00 12.14 H new ATOM 0 HG12 VAL A 45 4.234 -6.204 -4.989 1.00 12.14 H new ATOM 0 HG13 VAL A 45 4.642 -6.113 -3.259 1.00 12.14 H new ATOM 0 HG21 VAL A 45 5.670 -9.015 -3.052 1.00 63.34 H new ATOM 0 HG22 VAL A 45 4.568 -8.275 -1.867 1.00 63.34 H new ATOM 0 HG23 VAL A 45 4.113 -9.792 -2.679 1.00 63.34 H new ATOM 715 N ASP A 46 1.667 -7.808 -1.295 1.00 70.33 N ATOM 716 CA ASP A 46 1.501 -7.314 0.066 1.00 0.44 C ATOM 717 C ASP A 46 1.563 -8.459 1.072 1.00 24.01 C ATOM 718 O ASP A 46 1.261 -9.607 0.743 1.00 45.34 O ATOM 719 CB ASP A 46 0.171 -6.570 0.203 1.00 24.23 C ATOM 720 CG ASP A 46 0.032 -5.444 -0.802 1.00 73.01 C ATOM 721 OD1 ASP A 46 0.200 -4.271 -0.407 1.00 32.11 O ATOM 722 OD2 ASP A 46 -0.245 -5.736 -1.984 1.00 40.42 O ATOM 0 H ASP A 46 1.187 -8.688 -1.486 1.00 70.33 H new ATOM 0 HA ASP A 46 2.318 -6.624 0.277 1.00 0.44 H new ATOM 0 HB2 ASP A 46 -0.651 -7.274 0.072 1.00 24.23 H new ATOM 0 HB3 ASP A 46 0.086 -6.165 1.212 1.00 24.23 H new ATOM 727 N THR A 47 1.958 -8.140 2.301 1.00 64.31 N ATOM 728 CA THR A 47 2.063 -9.142 3.354 1.00 31.21 C ATOM 729 C THR A 47 1.589 -8.585 4.692 1.00 74.44 C ATOM 730 O THR A 47 1.736 -9.230 5.731 1.00 41.55 O ATOM 731 CB THR A 47 3.510 -9.649 3.506 1.00 75.02 C ATOM 732 OG1 THR A 47 3.570 -10.665 4.513 1.00 14.24 O ATOM 733 CG2 THR A 47 4.447 -8.508 3.872 1.00 70.30 C ATOM 0 H THR A 47 2.210 -7.195 2.591 1.00 64.31 H new ATOM 0 HA THR A 47 1.423 -9.975 3.062 1.00 31.21 H new ATOM 0 HB THR A 47 3.828 -10.067 2.551 1.00 75.02 H new ATOM 0 HG1 THR A 47 2.845 -10.529 5.158 1.00 14.24 H new ATOM 0 HG21 THR A 47 5.463 -8.890 3.974 1.00 70.30 H new ATOM 0 HG22 THR A 47 4.421 -7.750 3.089 1.00 70.30 H new ATOM 0 HG23 THR A 47 4.129 -8.065 4.816 1.00 70.30 H new ATOM 741 N TYR A 48 1.018 -7.386 4.659 1.00 63.31 N ATOM 742 CA TYR A 48 0.524 -6.742 5.870 1.00 74.02 C ATOM 743 C TYR A 48 -0.828 -7.318 6.280 1.00 32.21 C ATOM 744 O TYR A 48 -1.072 -7.581 7.457 1.00 62.11 O ATOM 745 CB TYR A 48 0.403 -5.232 5.657 1.00 64.14 C ATOM 746 CG TYR A 48 1.721 -4.498 5.766 1.00 71.41 C ATOM 747 CD1 TYR A 48 2.135 -3.621 4.771 1.00 74.55 C ATOM 748 CD2 TYR A 48 2.552 -4.683 6.863 1.00 5.45 C ATOM 749 CE1 TYR A 48 3.338 -2.949 4.866 1.00 71.44 C ATOM 750 CE2 TYR A 48 3.757 -4.014 6.968 1.00 54.34 C ATOM 751 CZ TYR A 48 4.145 -3.148 5.966 1.00 20.42 C ATOM 752 OH TYR A 48 5.344 -2.481 6.066 1.00 64.35 O ATOM 0 H TYR A 48 0.886 -6.841 3.807 1.00 63.31 H new ATOM 0 HA TYR A 48 1.239 -6.934 6.670 1.00 74.02 H new ATOM 0 HB2 TYR A 48 -0.027 -5.046 4.673 1.00 64.14 H new ATOM 0 HB3 TYR A 48 -0.292 -4.824 6.391 1.00 64.14 H new ATOM 0 HD1 TYR A 48 1.505 -3.462 3.908 1.00 74.55 H new ATOM 0 HD2 TYR A 48 2.252 -5.361 7.648 1.00 5.45 H new ATOM 0 HE1 TYR A 48 3.645 -2.271 4.083 1.00 71.44 H new ATOM 0 HE2 TYR A 48 4.391 -4.168 7.829 1.00 54.34 H new ATOM 0 HH TYR A 48 5.790 -2.733 6.902 1.00 64.35 H new ATOM 762 N ASN A 49 -1.704 -7.512 5.299 1.00 23.31 N ATOM 763 CA ASN A 49 -3.032 -8.057 5.557 1.00 64.54 C ATOM 764 C ASN A 49 -3.065 -9.559 5.288 1.00 4.01 C ATOM 765 O ASN A 49 -4.131 -10.172 5.263 1.00 41.22 O ATOM 766 CB ASN A 49 -4.073 -7.350 4.688 1.00 55.21 C ATOM 767 CG ASN A 49 -5.493 -7.637 5.138 1.00 61.32 C ATOM 768 OD1 ASN A 49 -5.713 -8.251 6.182 1.00 4.43 O ATOM 769 ND2 ASN A 49 -6.465 -7.194 4.349 1.00 63.35 N ATOM 0 H ASN A 49 -1.518 -7.300 4.319 1.00 23.31 H new ATOM 0 HA ASN A 49 -3.269 -7.888 6.607 1.00 64.54 H new ATOM 0 HB2 ASN A 49 -3.896 -6.275 4.716 1.00 55.21 H new ATOM 0 HB3 ASN A 49 -3.952 -7.666 3.652 1.00 55.21 H new ATOM 0 HD21 ASN A 49 -7.440 -7.358 4.600 1.00 63.35 H new ATOM 0 HD22 ASN A 49 -6.237 -6.689 3.493 1.00 63.35 H new ATOM 776 N ASN A 50 -1.888 -10.145 5.089 1.00 54.11 N ATOM 777 CA ASN A 50 -1.782 -11.575 4.822 1.00 12.14 C ATOM 778 C ASN A 50 -2.372 -11.919 3.458 1.00 32.22 C ATOM 779 O ASN A 50 -2.446 -13.088 3.080 1.00 51.23 O ATOM 780 CB ASN A 50 -2.496 -12.373 5.915 1.00 0.14 C ATOM 781 CG ASN A 50 -3.344 -13.496 5.351 1.00 55.22 C ATOM 782 OD1 ASN A 50 -2.906 -14.644 5.278 1.00 11.14 O ATOM 783 ND2 ASN A 50 -4.566 -13.168 4.947 1.00 34.20 N ATOM 0 H ASN A 50 -0.995 -9.652 5.108 1.00 54.11 H new ATOM 0 HA ASN A 50 -0.725 -11.841 4.818 1.00 12.14 H new ATOM 0 HB2 ASN A 50 -1.756 -12.789 6.599 1.00 0.14 H new ATOM 0 HB3 ASN A 50 -3.127 -11.702 6.497 1.00 0.14 H new ATOM 0 HD21 ASN A 50 -5.183 -13.881 4.557 1.00 34.20 H new ATOM 0 HD22 ASN A 50 -4.888 -12.203 5.026 1.00 34.20 H new ATOM 790 N ALA A 51 -2.790 -10.893 2.724 1.00 33.24 N ATOM 791 CA ALA A 51 -3.371 -11.087 1.402 1.00 52.55 C ATOM 792 C ALA A 51 -2.314 -11.532 0.397 1.00 25.14 C ATOM 793 O ALA A 51 -1.172 -11.072 0.437 1.00 33.22 O ATOM 794 CB ALA A 51 -4.045 -9.807 0.929 1.00 43.23 C ATOM 0 H ALA A 51 -2.737 -9.919 3.023 1.00 33.24 H new ATOM 0 HA ALA A 51 -4.121 -11.875 1.474 1.00 52.55 H new ATOM 0 HB1 ALA A 51 -4.475 -9.966 -0.060 1.00 43.23 H new ATOM 0 HB2 ALA A 51 -4.835 -9.532 1.628 1.00 43.23 H new ATOM 0 HB3 ALA A 51 -3.309 -9.005 0.880 1.00 43.23 H new ATOM 800 N VAL A 52 -2.700 -12.431 -0.502 1.00 61.04 N ATOM 801 CA VAL A 52 -1.785 -12.939 -1.518 1.00 3.34 C ATOM 802 C VAL A 52 -1.718 -11.999 -2.716 1.00 61.24 C ATOM 803 O VAL A 52 -2.636 -11.214 -2.955 1.00 22.12 O ATOM 804 CB VAL A 52 -2.203 -14.340 -2.000 1.00 74.13 C ATOM 805 CG1 VAL A 52 -1.079 -14.991 -2.792 1.00 0.53 C ATOM 806 CG2 VAL A 52 -2.609 -15.211 -0.820 1.00 43.53 C ATOM 0 H VAL A 52 -3.641 -12.823 -0.548 1.00 61.04 H new ATOM 0 HA VAL A 52 -0.801 -13.002 -1.054 1.00 3.34 H new ATOM 0 HB VAL A 52 -3.065 -14.235 -2.659 1.00 74.13 H new ATOM 0 HG11 VAL A 52 -1.394 -15.980 -3.124 1.00 0.53 H new ATOM 0 HG12 VAL A 52 -0.841 -14.376 -3.660 1.00 0.53 H new ATOM 0 HG13 VAL A 52 -0.195 -15.084 -2.160 1.00 0.53 H new ATOM 0 HG21 VAL A 52 -2.901 -16.198 -1.180 1.00 43.53 H new ATOM 0 HG22 VAL A 52 -1.768 -15.309 -0.134 1.00 43.53 H new ATOM 0 HG23 VAL A 52 -3.449 -14.751 -0.300 1.00 43.53 H new ATOM 816 N ASP A 53 -0.626 -12.085 -3.468 1.00 70.31 N ATOM 817 CA ASP A 53 -0.439 -11.244 -4.644 1.00 53.24 C ATOM 818 C ASP A 53 -1.105 -11.865 -5.868 1.00 60.13 C ATOM 819 O ASP A 53 -0.513 -12.700 -6.553 1.00 74.13 O ATOM 820 CB ASP A 53 1.051 -11.029 -4.913 1.00 21.11 C ATOM 821 CG ASP A 53 1.896 -11.213 -3.668 1.00 10.24 C ATOM 822 OD1 ASP A 53 1.502 -10.696 -2.601 1.00 40.52 O ATOM 823 OD2 ASP A 53 2.951 -11.875 -3.759 1.00 52.32 O ATOM 0 H ASP A 53 0.143 -12.729 -3.284 1.00 70.31 H new ATOM 0 HA ASP A 53 -0.907 -10.279 -4.448 1.00 53.24 H new ATOM 0 HB2 ASP A 53 1.383 -11.728 -5.681 1.00 21.11 H new ATOM 0 HB3 ASP A 53 1.205 -10.025 -5.308 1.00 21.11 H new ATOM 828 N CYS A 54 -2.339 -11.453 -6.137 1.00 74.31 N ATOM 829 CA CYS A 54 -3.087 -11.970 -7.277 1.00 52.30 C ATOM 830 C CYS A 54 -4.252 -11.048 -7.626 1.00 51.12 C ATOM 831 O CYS A 54 -5.118 -10.782 -6.793 1.00 33.13 O ATOM 832 CB CYS A 54 -3.608 -13.377 -6.977 1.00 11.43 C ATOM 833 SG CYS A 54 -2.474 -14.712 -7.477 1.00 53.21 S ATOM 0 H CYS A 54 -2.843 -10.762 -5.581 1.00 74.31 H new ATOM 0 HA CYS A 54 -2.413 -12.015 -8.132 1.00 52.30 H new ATOM 0 HB2 CYS A 54 -3.802 -13.461 -5.908 1.00 11.43 H new ATOM 0 HB3 CYS A 54 -4.562 -13.516 -7.486 1.00 11.43 H new ATOM 838 N ASP A 55 -4.266 -10.564 -8.863 1.00 42.02 N ATOM 839 CA ASP A 55 -5.324 -9.673 -9.324 1.00 14.00 C ATOM 840 C ASP A 55 -5.024 -9.152 -10.726 1.00 10.31 C ATOM 841 O ASP A 55 -4.704 -7.976 -10.906 1.00 52.13 O ATOM 842 CB ASP A 55 -5.491 -8.501 -8.356 1.00 34.04 C ATOM 843 CG ASP A 55 -6.730 -8.636 -7.492 1.00 1.24 C ATOM 844 OD1 ASP A 55 -7.349 -9.720 -7.507 1.00 31.42 O ATOM 845 OD2 ASP A 55 -7.079 -7.657 -6.800 1.00 34.14 O ATOM 0 H ASP A 55 -3.556 -10.774 -9.565 1.00 42.02 H new ATOM 0 HA ASP A 55 -6.254 -10.241 -9.358 1.00 14.00 H new ATOM 0 HB2 ASP A 55 -4.611 -8.434 -7.716 1.00 34.04 H new ATOM 0 HB3 ASP A 55 -5.546 -7.571 -8.922 1.00 34.04 H new TER 850 ASP A 55