USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=14 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= -1.72 K(o=-2.9,f=-8.9!) USER MOD Set 1.2: A 50 ASN : amide:sc= -1.2! C(o=-2.9!,f=-2.8!) USER MOD Single : A 1 ALA N :NH3+ 140:sc= 0.0145 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 152:sc= -0.352 (180deg=-1.17) 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+ 156:sc= -0.0117 (180deg=-0.266) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.227 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.605 K(o=-0.6,f=-3) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= -0.367 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -3.42! C(o=-3.4!,f=-2.5!) 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 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.06 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.913 X(o=-0.91,f=-0.5) USER MOD Single : A 41 ASN : amide:sc= -2.58 K(o=-2.6,f=-1.5) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0195 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.186 K(o=-0.19,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ALA A 1 2.093 -0.001 -1.241 1.00 71.14 C ATOM 3 C ALA A 1 3.447 -0.677 -1.052 1.00 75.44 C ATOM 4 O ALA A 1 4.107 -0.493 -0.030 1.00 21.21 O ATOM 5 CB ALA A 1 2.278 1.421 -1.749 1.00 13.43 C ATOM 0 H1 ALA A 1 0.839 0.911 0.105 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.629 -0.769 -0.023 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.973 -0.142 0.804 1.00 0.00 H new ATOM 0 HA ALA A 1 1.532 -0.570 -1.983 1.00 71.14 H new ATOM 0 HB1 ALA A 1 2.850 1.404 -2.676 1.00 13.43 H new ATOM 0 HB2 ALA A 1 1.303 1.872 -1.933 1.00 13.43 H new ATOM 0 HB3 ALA A 1 2.814 2.007 -1.002 1.00 13.43 H new ATOM 11 N LYS A 2 3.854 -1.462 -2.044 1.00 43.23 N ATOM 12 CA LYS A 2 5.130 -2.166 -1.989 1.00 31.05 C ATOM 13 C LYS A 2 5.767 -2.249 -3.372 1.00 54.12 C ATOM 14 O LYS A 2 6.715 -1.525 -3.674 1.00 4.42 O ATOM 15 CB LYS A 2 4.934 -3.573 -1.420 1.00 64.43 C ATOM 16 CG LYS A 2 5.152 -3.659 0.080 1.00 21.15 C ATOM 17 CD LYS A 2 6.487 -4.303 0.414 1.00 21.25 C ATOM 18 CE LYS A 2 6.396 -5.821 0.387 1.00 31.23 C ATOM 19 NZ LYS A 2 6.717 -6.372 -0.958 1.00 60.24 N ATOM 0 H LYS A 2 3.318 -1.627 -2.896 1.00 43.23 H new ATOM 0 HA LYS A 2 5.798 -1.605 -1.335 1.00 31.05 H new ATOM 0 HB2 LYS A 2 3.924 -3.912 -1.652 1.00 64.43 H new ATOM 0 HB3 LYS A 2 5.622 -4.256 -1.918 1.00 64.43 H new ATOM 0 HG2 LYS A 2 5.111 -2.659 0.512 1.00 21.15 H new ATOM 0 HG3 LYS A 2 4.346 -4.235 0.533 1.00 21.15 H new ATOM 0 HD2 LYS A 2 7.241 -3.970 -0.299 1.00 21.25 H new ATOM 0 HD3 LYS A 2 6.814 -3.975 1.401 1.00 21.25 H new ATOM 0 HE2 LYS A 2 7.082 -6.239 1.124 1.00 31.23 H new ATOM 0 HE3 LYS A 2 5.391 -6.130 0.676 1.00 31.23 H new ATOM 0 HZ1 LYS A 2 7.105 -7.332 -0.856 1.00 60.24 H new ATOM 0 HZ2 LYS A 2 5.852 -6.408 -1.534 1.00 60.24 H new ATOM 0 HZ3 LYS A 2 7.419 -5.762 -1.424 1.00 60.24 H new ATOM 33 N TYR A 3 5.238 -3.134 -4.209 1.00 61.53 N ATOM 34 CA TYR A 3 5.756 -3.312 -5.561 1.00 33.22 C ATOM 35 C TYR A 3 4.617 -3.487 -6.562 1.00 4.35 C ATOM 36 O TYR A 3 3.493 -3.825 -6.190 1.00 22.24 O ATOM 37 CB TYR A 3 6.689 -4.523 -5.617 1.00 1.41 C ATOM 38 CG TYR A 3 8.042 -4.217 -6.219 1.00 52.23 C ATOM 39 CD1 TYR A 3 8.251 -4.311 -7.590 1.00 11.32 C ATOM 40 CD2 TYR A 3 9.111 -3.835 -5.418 1.00 52.14 C ATOM 41 CE1 TYR A 3 9.485 -4.033 -8.145 1.00 1.02 C ATOM 42 CE2 TYR A 3 10.348 -3.554 -5.965 1.00 0.32 C ATOM 43 CZ TYR A 3 10.530 -3.654 -7.328 1.00 63.43 C ATOM 44 OH TYR A 3 11.762 -3.377 -7.876 1.00 54.42 O ATOM 0 H TYR A 3 4.451 -3.739 -3.976 1.00 61.53 H new ATOM 0 HA TYR A 3 6.317 -2.417 -5.829 1.00 33.22 H new ATOM 0 HB2 TYR A 3 6.829 -4.910 -4.608 1.00 1.41 H new ATOM 0 HB3 TYR A 3 6.212 -5.312 -6.198 1.00 1.41 H new ATOM 0 HD1 TYR A 3 7.435 -4.606 -8.232 1.00 11.32 H new ATOM 0 HD2 TYR A 3 8.973 -3.756 -4.350 1.00 52.14 H new ATOM 0 HE1 TYR A 3 9.631 -4.112 -9.212 1.00 1.02 H new ATOM 0 HE2 TYR A 3 11.168 -3.257 -5.328 1.00 0.32 H new ATOM 0 HH TYR A 3 12.387 -3.124 -7.165 1.00 54.42 H new ATOM 54 N THR A 4 4.917 -3.254 -7.836 1.00 3.24 N ATOM 55 CA THR A 4 3.921 -3.384 -8.891 1.00 62.15 C ATOM 56 C THR A 4 3.977 -4.766 -9.532 1.00 35.31 C ATOM 57 O THR A 4 4.982 -5.143 -10.133 1.00 54.12 O ATOM 58 CB THR A 4 4.118 -2.316 -9.984 1.00 73.31 C ATOM 59 OG1 THR A 4 4.177 -1.014 -9.391 1.00 63.24 O ATOM 60 CG2 THR A 4 2.985 -2.366 -10.999 1.00 5.21 C ATOM 0 H THR A 4 5.842 -2.974 -8.162 1.00 3.24 H new ATOM 0 HA THR A 4 2.946 -3.241 -8.425 1.00 62.15 H new ATOM 0 HB THR A 4 5.056 -2.523 -10.499 1.00 73.31 H new ATOM 0 HG1 THR A 4 4.304 -0.341 -10.092 1.00 63.24 H new ATOM 0 HG21 THR A 4 3.145 -1.603 -11.761 1.00 5.21 H new ATOM 0 HG22 THR A 4 2.961 -3.349 -11.469 1.00 5.21 H new ATOM 0 HG23 THR A 4 2.036 -2.181 -10.495 1.00 5.21 H new ATOM 68 N GLY A 5 2.888 -5.519 -9.399 1.00 64.14 N ATOM 69 CA GLY A 5 2.834 -6.852 -9.971 1.00 42.24 C ATOM 70 C GLY A 5 1.696 -7.013 -10.959 1.00 50.23 C ATOM 71 O GLY A 5 0.825 -6.149 -11.061 1.00 50.43 O ATOM 0 H GLY A 5 2.043 -5.230 -8.906 1.00 64.14 H new ATOM 0 HA2 GLY A 5 3.778 -7.068 -10.471 1.00 42.24 H new ATOM 0 HA3 GLY A 5 2.722 -7.583 -9.170 1.00 42.24 H new ATOM 75 N LYS A 6 1.702 -8.122 -11.691 1.00 44.22 N ATOM 76 CA LYS A 6 0.663 -8.394 -12.677 1.00 64.41 C ATOM 77 C LYS A 6 0.379 -9.890 -12.768 1.00 71.23 C ATOM 78 O LYS A 6 1.299 -10.702 -12.874 1.00 74.14 O ATOM 79 CB LYS A 6 1.080 -7.859 -14.049 1.00 22.21 C ATOM 80 CG LYS A 6 2.564 -7.553 -14.157 1.00 51.12 C ATOM 81 CD LYS A 6 2.972 -7.273 -15.594 1.00 22.22 C ATOM 82 CE LYS A 6 3.620 -5.904 -15.733 1.00 22.24 C ATOM 83 NZ LYS A 6 4.851 -5.786 -14.902 1.00 35.11 N ATOM 0 H LYS A 6 2.416 -8.847 -11.620 1.00 44.22 H new ATOM 0 HA LYS A 6 -0.248 -7.887 -12.358 1.00 64.41 H new ATOM 0 HB2 LYS A 6 0.812 -8.590 -14.812 1.00 22.21 H new ATOM 0 HB3 LYS A 6 0.514 -6.952 -14.264 1.00 22.21 H new ATOM 0 HG2 LYS A 6 2.805 -6.691 -13.535 1.00 51.12 H new ATOM 0 HG3 LYS A 6 3.139 -8.395 -13.772 1.00 51.12 H new ATOM 0 HD2 LYS A 6 3.667 -8.042 -15.932 1.00 22.22 H new ATOM 0 HD3 LYS A 6 2.096 -7.329 -16.240 1.00 22.22 H new ATOM 0 HE2 LYS A 6 3.869 -5.725 -16.779 1.00 22.24 H new ATOM 0 HE3 LYS A 6 2.908 -5.133 -15.438 1.00 22.24 H new ATOM 0 HZ1 LYS A 6 5.471 -5.053 -15.302 1.00 35.11 H new ATOM 0 HZ2 LYS A 6 4.590 -5.526 -13.930 1.00 35.11 H new ATOM 0 HZ3 LYS A 6 5.353 -6.697 -14.894 1.00 35.11 H new ATOM 97 N CYS A 7 -0.900 -10.248 -12.728 1.00 32.13 N ATOM 98 CA CYS A 7 -1.306 -11.646 -12.807 1.00 35.02 C ATOM 99 C CYS A 7 -2.209 -11.883 -14.014 1.00 50.33 C ATOM 100 O CYS A 7 -3.045 -11.044 -14.353 1.00 73.50 O ATOM 101 CB CYS A 7 -2.031 -12.061 -11.525 1.00 75.41 C ATOM 102 SG CYS A 7 -3.736 -12.647 -11.791 1.00 41.34 S ATOM 0 H CYS A 7 -1.673 -9.589 -12.641 1.00 32.13 H new ATOM 0 HA CYS A 7 -0.408 -12.253 -12.922 1.00 35.02 H new ATOM 0 HB2 CYS A 7 -1.459 -12.850 -11.036 1.00 75.41 H new ATOM 0 HB3 CYS A 7 -2.052 -11.212 -10.841 1.00 75.41 H new ATOM 107 N THR A 8 -2.034 -13.031 -14.661 1.00 32.11 N ATOM 108 CA THR A 8 -2.831 -13.379 -15.831 1.00 10.44 C ATOM 109 C THR A 8 -3.940 -14.360 -15.469 1.00 12.44 C ATOM 110 O THR A 8 -3.676 -15.461 -14.986 1.00 13.04 O ATOM 111 CB THR A 8 -1.959 -13.994 -16.942 1.00 33.15 C ATOM 112 OG1 THR A 8 -2.781 -14.395 -18.044 1.00 11.34 O ATOM 113 CG2 THR A 8 -1.183 -15.193 -16.419 1.00 34.54 C ATOM 0 H THR A 8 -1.347 -13.736 -14.394 1.00 32.11 H new ATOM 0 HA THR A 8 -3.274 -12.453 -16.198 1.00 10.44 H new ATOM 0 HB THR A 8 -1.248 -13.238 -17.276 1.00 33.15 H new ATOM 0 HG1 THR A 8 -2.219 -14.784 -18.747 1.00 11.34 H new ATOM 0 HG21 THR A 8 -0.575 -15.611 -17.221 1.00 34.54 H new ATOM 0 HG22 THR A 8 -0.537 -14.879 -15.599 1.00 34.54 H new ATOM 0 HG23 THR A 8 -1.881 -15.950 -16.061 1.00 34.54 H new ATOM 121 N LYS A 9 -5.183 -13.954 -15.705 1.00 51.14 N ATOM 122 CA LYS A 9 -6.334 -14.798 -15.406 1.00 40.44 C ATOM 123 C LYS A 9 -6.233 -16.134 -16.136 1.00 14.53 C ATOM 124 O LYS A 9 -6.875 -17.111 -15.751 1.00 61.22 O ATOM 125 CB LYS A 9 -7.630 -14.086 -15.800 1.00 52.23 C ATOM 126 CG LYS A 9 -7.601 -13.500 -17.201 1.00 42.23 C ATOM 127 CD LYS A 9 -7.606 -11.981 -17.170 1.00 40.44 C ATOM 128 CE LYS A 9 -8.398 -11.402 -18.333 1.00 61.21 C ATOM 129 NZ LYS A 9 -7.562 -11.259 -19.557 1.00 2.00 N ATOM 0 H LYS A 9 -5.419 -13.045 -16.103 1.00 51.14 H new ATOM 0 HA LYS A 9 -6.344 -14.990 -14.333 1.00 40.44 H new ATOM 0 HB2 LYS A 9 -8.458 -14.791 -15.727 1.00 52.23 H new ATOM 0 HB3 LYS A 9 -7.827 -13.287 -15.085 1.00 52.23 H new ATOM 0 HG2 LYS A 9 -6.712 -13.851 -17.725 1.00 42.23 H new ATOM 0 HG3 LYS A 9 -8.464 -13.856 -17.763 1.00 42.23 H new ATOM 0 HD2 LYS A 9 -8.035 -11.637 -16.229 1.00 40.44 H new ATOM 0 HD3 LYS A 9 -6.581 -11.612 -17.207 1.00 40.44 H new ATOM 0 HE2 LYS A 9 -9.250 -12.047 -18.549 1.00 61.21 H new ATOM 0 HE3 LYS A 9 -8.798 -10.428 -18.051 1.00 61.21 H new ATOM 0 HZ1 LYS A 9 -8.138 -10.861 -20.326 1.00 2.00 H new ATOM 0 HZ2 LYS A 9 -6.763 -10.624 -19.359 1.00 2.00 H new ATOM 0 HZ3 LYS A 9 -7.201 -12.192 -19.842 1.00 2.00 H new ATOM 143 N SER A 10 -5.423 -16.168 -17.189 1.00 33.11 N ATOM 144 CA SER A 10 -5.241 -17.384 -17.973 1.00 44.12 C ATOM 145 C SER A 10 -4.595 -18.481 -17.132 1.00 51.02 C ATOM 146 O SER A 10 -5.016 -19.637 -17.170 1.00 23.52 O ATOM 147 CB SER A 10 -4.380 -17.097 -19.205 1.00 51.11 C ATOM 148 OG SER A 10 -3.980 -18.299 -19.839 1.00 71.41 O ATOM 0 H SER A 10 -4.883 -15.368 -17.519 1.00 33.11 H new ATOM 0 HA SER A 10 -6.223 -17.729 -18.297 1.00 44.12 H new ATOM 0 HB2 SER A 10 -4.940 -16.480 -19.908 1.00 51.11 H new ATOM 0 HB3 SER A 10 -3.499 -16.526 -18.912 1.00 51.11 H new ATOM 0 HG SER A 10 -3.432 -18.088 -20.624 1.00 71.41 H new ATOM 154 N LYS A 11 -3.570 -18.110 -16.373 1.00 43.41 N ATOM 155 CA LYS A 11 -2.865 -19.059 -15.521 1.00 24.53 C ATOM 156 C LYS A 11 -3.214 -18.837 -14.053 1.00 1.43 C ATOM 157 O LYS A 11 -2.751 -19.567 -13.177 1.00 51.43 O ATOM 158 CB LYS A 11 -1.353 -18.932 -15.721 1.00 41.33 C ATOM 159 CG LYS A 11 -0.581 -20.183 -15.341 1.00 61.30 C ATOM 160 CD LYS A 11 -0.402 -21.111 -16.531 1.00 33.41 C ATOM 161 CE LYS A 11 0.067 -22.491 -16.096 1.00 20.21 C ATOM 162 NZ LYS A 11 0.266 -23.401 -17.258 1.00 30.22 N ATOM 0 H LYS A 11 -3.209 -17.157 -16.331 1.00 43.41 H new ATOM 0 HA LYS A 11 -3.179 -20.064 -15.803 1.00 24.53 H new ATOM 0 HB2 LYS A 11 -1.152 -18.695 -16.766 1.00 41.33 H new ATOM 0 HB3 LYS A 11 -0.986 -18.095 -15.128 1.00 41.33 H new ATOM 0 HG2 LYS A 11 0.396 -19.903 -14.947 1.00 61.30 H new ATOM 0 HG3 LYS A 11 -1.108 -20.709 -14.544 1.00 61.30 H new ATOM 0 HD2 LYS A 11 -1.345 -21.199 -17.070 1.00 33.41 H new ATOM 0 HD3 LYS A 11 0.322 -20.681 -17.223 1.00 33.41 H new ATOM 0 HE2 LYS A 11 1.001 -22.399 -15.542 1.00 20.21 H new ATOM 0 HE3 LYS A 11 -0.665 -22.926 -15.416 1.00 20.21 H new ATOM 0 HZ1 LYS A 11 0.586 -24.331 -16.920 1.00 30.22 H new ATOM 0 HZ2 LYS A 11 -0.632 -23.509 -17.772 1.00 30.22 H new ATOM 0 HZ3 LYS A 11 0.983 -22.999 -17.895 1.00 30.22 H new ATOM 176 N ASN A 12 -4.034 -17.824 -13.791 1.00 73.14 N ATOM 177 CA ASN A 12 -4.446 -17.506 -12.429 1.00 73.10 C ATOM 178 C ASN A 12 -3.236 -17.387 -11.508 1.00 65.43 C ATOM 179 O ASN A 12 -3.241 -17.902 -10.391 1.00 32.03 O ATOM 180 CB ASN A 12 -5.401 -18.578 -11.899 1.00 63.23 C ATOM 181 CG ASN A 12 -6.655 -17.984 -11.287 1.00 63.51 C ATOM 182 OD1 ASN A 12 -7.238 -17.045 -11.828 1.00 3.32 O ATOM 183 ND2 ASN A 12 -7.075 -18.532 -10.153 1.00 14.13 N ATOM 0 H ASN A 12 -4.426 -17.209 -14.504 1.00 73.14 H new ATOM 0 HA ASN A 12 -4.962 -16.546 -12.447 1.00 73.10 H new ATOM 0 HB2 ASN A 12 -5.679 -19.247 -12.713 1.00 63.23 H new ATOM 0 HB3 ASN A 12 -4.886 -19.182 -11.152 1.00 63.23 H new ATOM 0 HD21 ASN A 12 -7.913 -18.176 -9.694 1.00 14.13 H new ATOM 0 HD22 ASN A 12 -6.559 -19.309 -9.741 1.00 14.13 H new ATOM 190 N GLU A 13 -2.200 -16.705 -11.987 1.00 23.13 N ATOM 191 CA GLU A 13 -0.982 -16.519 -11.206 1.00 71.32 C ATOM 192 C GLU A 13 -0.414 -15.118 -11.409 1.00 52.44 C ATOM 193 O GLU A 13 -0.661 -14.477 -12.432 1.00 33.32 O ATOM 194 CB GLU A 13 0.064 -17.566 -11.594 1.00 72.44 C ATOM 195 CG GLU A 13 0.494 -17.487 -13.050 1.00 12.15 C ATOM 196 CD GLU A 13 1.986 -17.268 -13.206 1.00 1.23 C ATOM 197 OE1 GLU A 13 2.437 -16.115 -13.038 1.00 54.04 O ATOM 198 OE2 GLU A 13 2.703 -18.248 -13.495 1.00 62.12 O ATOM 0 H GLU A 13 -2.180 -16.273 -12.911 1.00 23.13 H new ATOM 0 HA GLU A 13 -1.235 -16.641 -10.153 1.00 71.32 H new ATOM 0 HB2 GLU A 13 0.941 -17.444 -10.958 1.00 72.44 H new ATOM 0 HB3 GLU A 13 -0.338 -18.560 -11.396 1.00 72.44 H new ATOM 0 HG2 GLU A 13 0.210 -18.408 -13.559 1.00 12.15 H new ATOM 0 HG3 GLU A 13 -0.042 -16.674 -13.540 1.00 12.15 H new ATOM 205 N CYS A 14 0.348 -14.646 -10.428 1.00 72.40 N ATOM 206 CA CYS A 14 0.951 -13.321 -10.497 1.00 12.25 C ATOM 207 C CYS A 14 2.472 -13.410 -10.417 1.00 21.53 C ATOM 208 O CYS A 14 3.020 -14.332 -9.812 1.00 22.04 O ATOM 209 CB CYS A 14 0.421 -12.437 -9.365 1.00 71.53 C ATOM 210 SG CYS A 14 0.563 -10.650 -9.689 1.00 23.45 S ATOM 0 H CYS A 14 0.562 -15.162 -9.575 1.00 72.40 H new ATOM 0 HA CYS A 14 0.681 -12.876 -11.455 1.00 12.25 H new ATOM 0 HB2 CYS A 14 -0.626 -12.681 -9.188 1.00 71.53 H new ATOM 0 HB3 CYS A 14 0.963 -12.674 -8.449 1.00 71.53 H new ATOM 215 N LYS A 15 3.149 -12.447 -11.032 1.00 10.55 N ATOM 216 CA LYS A 15 4.607 -12.414 -11.030 1.00 13.21 C ATOM 217 C LYS A 15 5.119 -10.985 -11.183 1.00 60.32 C ATOM 218 O LYS A 15 4.561 -10.194 -11.943 1.00 52.43 O ATOM 219 CB LYS A 15 5.158 -13.289 -12.158 1.00 42.40 C ATOM 220 CG LYS A 15 5.090 -12.632 -13.526 1.00 14.21 C ATOM 221 CD LYS A 15 3.653 -12.439 -13.981 1.00 34.44 C ATOM 222 CE LYS A 15 3.504 -12.679 -15.475 1.00 42.44 C ATOM 223 NZ LYS A 15 2.118 -13.085 -15.837 1.00 70.11 N ATOM 0 H LYS A 15 2.711 -11.678 -11.539 1.00 10.55 H new ATOM 0 HA LYS A 15 4.954 -12.804 -10.073 1.00 13.21 H new ATOM 0 HB2 LYS A 15 6.195 -13.542 -11.937 1.00 42.40 H new ATOM 0 HB3 LYS A 15 4.600 -14.225 -12.186 1.00 42.40 H new ATOM 0 HG2 LYS A 15 5.595 -11.667 -13.492 1.00 14.21 H new ATOM 0 HG3 LYS A 15 5.623 -13.245 -14.252 1.00 14.21 H new ATOM 0 HD2 LYS A 15 3.003 -13.122 -13.435 1.00 34.44 H new ATOM 0 HD3 LYS A 15 3.327 -11.427 -13.740 1.00 34.44 H new ATOM 0 HE2 LYS A 15 3.769 -11.771 -16.017 1.00 42.44 H new ATOM 0 HE3 LYS A 15 4.203 -13.454 -15.790 1.00 42.44 H new ATOM 0 HZ1 LYS A 15 2.058 -13.239 -16.864 1.00 70.11 H new ATOM 0 HZ2 LYS A 15 1.873 -13.965 -15.340 1.00 70.11 H new ATOM 0 HZ3 LYS A 15 1.453 -12.335 -15.560 1.00 70.11 H new ATOM 237 N TYR A 16 6.184 -10.663 -10.458 1.00 44.14 N ATOM 238 CA TYR A 16 6.771 -9.329 -10.514 1.00 23.35 C ATOM 239 C TYR A 16 8.286 -9.393 -10.346 1.00 63.50 C ATOM 240 O TYR A 16 8.839 -10.430 -9.979 1.00 24.34 O ATOM 241 CB TYR A 16 6.164 -8.437 -9.429 1.00 65.14 C ATOM 242 CG TYR A 16 6.563 -8.834 -8.026 1.00 13.33 C ATOM 243 CD1 TYR A 16 7.405 -8.029 -7.268 1.00 62.22 C ATOM 244 CD2 TYR A 16 6.098 -10.013 -7.457 1.00 74.03 C ATOM 245 CE1 TYR A 16 7.772 -8.388 -5.986 1.00 4.34 C ATOM 246 CE2 TYR A 16 6.458 -10.379 -6.175 1.00 3.30 C ATOM 247 CZ TYR A 16 7.296 -9.563 -5.443 1.00 60.03 C ATOM 248 OH TYR A 16 7.659 -9.925 -4.166 1.00 52.40 O ATOM 0 H TYR A 16 6.659 -11.307 -9.825 1.00 44.14 H new ATOM 0 HA TYR A 16 6.550 -8.903 -11.492 1.00 23.35 H new ATOM 0 HB2 TYR A 16 6.468 -7.405 -9.606 1.00 65.14 H new ATOM 0 HB3 TYR A 16 5.078 -8.467 -9.511 1.00 65.14 H new ATOM 0 HD1 TYR A 16 7.779 -7.107 -7.689 1.00 62.22 H new ATOM 0 HD2 TYR A 16 5.443 -10.655 -8.028 1.00 74.03 H new ATOM 0 HE1 TYR A 16 8.429 -7.752 -5.411 1.00 4.34 H new ATOM 0 HE2 TYR A 16 6.086 -11.298 -5.748 1.00 3.30 H new ATOM 0 HH TYR A 16 7.237 -10.779 -3.935 1.00 52.40 H new ATOM 258 N LYS A 17 8.953 -8.277 -10.618 1.00 13.52 N ATOM 259 CA LYS A 17 10.404 -8.202 -10.496 1.00 52.02 C ATOM 260 C LYS A 17 10.812 -7.831 -9.074 1.00 64.51 C ATOM 261 O LYS A 17 10.348 -6.834 -8.525 1.00 55.40 O ATOM 262 CB LYS A 17 10.967 -7.177 -11.483 1.00 71.14 C ATOM 263 CG LYS A 17 12.479 -7.228 -11.617 1.00 20.21 C ATOM 264 CD LYS A 17 13.121 -5.919 -11.189 1.00 22.32 C ATOM 265 CE LYS A 17 14.596 -6.102 -10.863 1.00 74.12 C ATOM 266 NZ LYS A 17 15.437 -5.044 -11.488 1.00 60.44 N ATOM 0 H LYS A 17 8.511 -7.410 -10.925 1.00 13.52 H new ATOM 0 HA LYS A 17 10.814 -9.185 -10.728 1.00 52.02 H new ATOM 0 HB2 LYS A 17 10.518 -7.344 -12.462 1.00 71.14 H new ATOM 0 HB3 LYS A 17 10.673 -6.177 -11.163 1.00 71.14 H new ATOM 0 HG2 LYS A 17 12.872 -8.043 -11.009 1.00 20.21 H new ATOM 0 HG3 LYS A 17 12.746 -7.444 -12.651 1.00 20.21 H new ATOM 0 HD2 LYS A 17 13.012 -5.182 -11.984 1.00 22.32 H new ATOM 0 HD3 LYS A 17 12.600 -5.525 -10.316 1.00 22.32 H new ATOM 0 HE2 LYS A 17 14.734 -6.084 -9.782 1.00 74.12 H new ATOM 0 HE3 LYS A 17 14.926 -7.081 -11.210 1.00 74.12 H new ATOM 0 HZ1 LYS A 17 16.435 -5.204 -11.242 1.00 60.44 H new ATOM 0 HZ2 LYS A 17 15.325 -5.077 -12.521 1.00 60.44 H new ATOM 0 HZ3 LYS A 17 15.139 -4.111 -11.137 1.00 60.44 H new ATOM 280 N ASN A 18 11.686 -8.641 -8.484 1.00 73.31 N ATOM 281 CA ASN A 18 12.157 -8.397 -7.126 1.00 25.41 C ATOM 282 C ASN A 18 13.627 -7.986 -7.126 1.00 54.20 C ATOM 283 O ASN A 18 14.253 -7.882 -8.181 1.00 33.12 O ATOM 284 CB ASN A 18 11.967 -9.648 -6.265 1.00 54.21 C ATOM 285 CG ASN A 18 12.190 -10.928 -7.047 1.00 51.33 C ATOM 286 OD1 ASN A 18 11.373 -11.305 -7.888 1.00 24.23 O ATOM 287 ND2 ASN A 18 13.300 -11.602 -6.773 1.00 64.31 N ATOM 0 H ASN A 18 12.082 -9.471 -8.925 1.00 73.31 H new ATOM 0 HA ASN A 18 11.569 -7.581 -6.705 1.00 25.41 H new ATOM 0 HB2 ASN A 18 12.659 -9.615 -5.423 1.00 54.21 H new ATOM 0 HB3 ASN A 18 10.959 -9.650 -5.850 1.00 54.21 H new ATOM 0 HD21 ASN A 18 13.505 -12.470 -7.267 1.00 64.31 H new ATOM 0 HD22 ASN A 18 13.949 -11.252 -6.068 1.00 64.31 H new ATOM 294 N SER A 19 14.171 -7.753 -5.936 1.00 35.33 N ATOM 295 CA SER A 19 15.565 -7.350 -5.798 1.00 61.01 C ATOM 296 C SER A 19 16.500 -8.458 -6.273 1.00 23.14 C ATOM 297 O SER A 19 17.543 -8.192 -6.870 1.00 32.11 O ATOM 298 CB SER A 19 15.874 -6.995 -4.342 1.00 40.25 C ATOM 299 OG SER A 19 16.896 -6.016 -4.262 1.00 71.32 O ATOM 0 H SER A 19 13.667 -7.837 -5.053 1.00 35.33 H new ATOM 0 HA SER A 19 15.727 -6.470 -6.421 1.00 61.01 H new ATOM 0 HB2 SER A 19 14.972 -6.624 -3.855 1.00 40.25 H new ATOM 0 HB3 SER A 19 16.181 -7.891 -3.803 1.00 40.25 H new ATOM 0 HG SER A 19 17.074 -5.805 -3.322 1.00 71.32 H new ATOM 305 N ALA A 20 16.119 -9.702 -6.002 1.00 31.05 N ATOM 306 CA ALA A 20 16.921 -10.851 -6.402 1.00 22.33 C ATOM 307 C ALA A 20 17.097 -10.898 -7.916 1.00 10.32 C ATOM 308 O ALA A 20 18.102 -11.398 -8.419 1.00 31.22 O ATOM 309 CB ALA A 20 16.283 -12.140 -5.903 1.00 4.52 C ATOM 0 H ALA A 20 15.259 -9.940 -5.507 1.00 31.05 H new ATOM 0 HA ALA A 20 17.908 -10.748 -5.951 1.00 22.33 H new ATOM 0 HB1 ALA A 20 16.893 -12.990 -6.209 1.00 4.52 H new ATOM 0 HB2 ALA A 20 16.215 -12.115 -4.815 1.00 4.52 H new ATOM 0 HB3 ALA A 20 15.284 -12.239 -6.327 1.00 4.52 H new ATOM 315 N GLY A 21 16.112 -10.373 -8.638 1.00 14.41 N ATOM 316 CA GLY A 21 16.177 -10.365 -10.088 1.00 31.34 C ATOM 317 C GLY A 21 15.536 -11.593 -10.703 1.00 71.31 C ATOM 318 O GLY A 21 15.214 -11.606 -11.892 1.00 4.15 O ATOM 0 H GLY A 21 15.270 -9.953 -8.245 1.00 14.41 H new ATOM 0 HA2 GLY A 21 15.680 -9.472 -10.466 1.00 31.34 H new ATOM 0 HA3 GLY A 21 17.219 -10.307 -10.402 1.00 31.34 H new ATOM 322 N LYS A 22 15.351 -12.631 -9.894 1.00 15.54 N ATOM 323 CA LYS A 22 14.744 -13.870 -10.364 1.00 62.23 C ATOM 324 C LYS A 22 13.224 -13.749 -10.411 1.00 64.04 C ATOM 325 O LYS A 22 12.571 -13.617 -9.377 1.00 35.14 O ATOM 326 CB LYS A 22 15.146 -15.035 -9.457 1.00 33.23 C ATOM 327 CG LYS A 22 14.847 -16.400 -10.051 1.00 74.52 C ATOM 328 CD LYS A 22 13.696 -17.083 -9.330 1.00 42.22 C ATOM 329 CE LYS A 22 13.881 -18.592 -9.290 1.00 14.05 C ATOM 330 NZ LYS A 22 12.834 -19.257 -8.465 1.00 12.42 N ATOM 0 H LYS A 22 15.613 -12.638 -8.908 1.00 15.54 H new ATOM 0 HA LYS A 22 15.106 -14.062 -11.374 1.00 62.23 H new ATOM 0 HB2 LYS A 22 16.213 -14.967 -9.244 1.00 33.23 H new ATOM 0 HB3 LYS A 22 14.624 -14.940 -8.505 1.00 33.23 H new ATOM 0 HG2 LYS A 22 14.603 -16.292 -11.108 1.00 74.52 H new ATOM 0 HG3 LYS A 22 15.737 -17.026 -9.992 1.00 74.52 H new ATOM 0 HD2 LYS A 22 13.622 -16.697 -8.313 1.00 42.22 H new ATOM 0 HD3 LYS A 22 12.758 -16.843 -9.831 1.00 42.22 H new ATOM 0 HE2 LYS A 22 13.850 -18.989 -10.305 1.00 14.05 H new ATOM 0 HE3 LYS A 22 14.866 -18.827 -8.886 1.00 14.05 H new ATOM 0 HZ1 LYS A 22 12.995 -20.285 -8.463 1.00 12.42 H new ATOM 0 HZ2 LYS A 22 12.880 -18.897 -7.490 1.00 12.42 H new ATOM 0 HZ3 LYS A 22 11.896 -19.054 -8.865 1.00 12.42 H new ATOM 344 N ASP A 23 12.669 -13.796 -11.617 1.00 71.11 N ATOM 345 CA ASP A 23 11.226 -13.694 -11.798 1.00 75.24 C ATOM 346 C ASP A 23 10.499 -14.759 -10.983 1.00 71.43 C ATOM 347 O ASP A 23 10.732 -15.956 -11.156 1.00 63.21 O ATOM 348 CB ASP A 23 10.865 -13.833 -13.278 1.00 51.53 C ATOM 349 CG ASP A 23 11.656 -14.927 -13.967 1.00 45.43 C ATOM 350 OD1 ASP A 23 12.747 -14.627 -14.497 1.00 40.42 O ATOM 351 OD2 ASP A 23 11.186 -16.083 -13.976 1.00 31.12 O ATOM 0 H ASP A 23 13.196 -13.904 -12.483 1.00 71.11 H new ATOM 0 HA ASP A 23 10.909 -12.713 -11.445 1.00 75.24 H new ATOM 0 HB2 ASP A 23 9.800 -14.046 -13.371 1.00 51.53 H new ATOM 0 HB3 ASP A 23 11.046 -12.884 -13.784 1.00 51.53 H new ATOM 356 N THR A 24 9.617 -14.317 -10.093 1.00 13.43 N ATOM 357 CA THR A 24 8.858 -15.231 -9.249 1.00 54.01 C ATOM 358 C THR A 24 7.384 -15.242 -9.638 1.00 34.41 C ATOM 359 O THR A 24 6.751 -14.191 -9.745 1.00 64.43 O ATOM 360 CB THR A 24 8.981 -14.855 -7.760 1.00 61.53 C ATOM 361 OG1 THR A 24 8.266 -15.800 -6.956 1.00 14.41 O ATOM 362 CG2 THR A 24 8.442 -13.456 -7.509 1.00 14.52 C ATOM 0 H THR A 24 9.410 -13.330 -9.938 1.00 13.43 H new ATOM 0 HA THR A 24 9.279 -16.225 -9.401 1.00 54.01 H new ATOM 0 HB THR A 24 10.037 -14.874 -7.489 1.00 61.53 H new ATOM 0 HG1 THR A 24 8.350 -15.555 -6.011 1.00 14.41 H new ATOM 0 HG21 THR A 24 8.539 -13.213 -6.451 1.00 14.52 H new ATOM 0 HG22 THR A 24 9.008 -12.736 -8.100 1.00 14.52 H new ATOM 0 HG23 THR A 24 7.391 -13.414 -7.796 1.00 14.52 H new ATOM 370 N PHE A 25 6.841 -16.437 -9.847 1.00 60.24 N ATOM 371 CA PHE A 25 5.440 -16.585 -10.225 1.00 22.21 C ATOM 372 C PHE A 25 4.730 -17.573 -9.304 1.00 22.11 C ATOM 373 O PHE A 25 5.276 -18.624 -8.964 1.00 52.54 O ATOM 374 CB PHE A 25 5.328 -17.053 -11.677 1.00 61.42 C ATOM 375 CG PHE A 25 6.111 -18.302 -11.967 1.00 20.14 C ATOM 376 CD1 PHE A 25 5.503 -19.546 -11.911 1.00 54.43 C ATOM 377 CD2 PHE A 25 7.456 -18.232 -12.293 1.00 73.35 C ATOM 378 CE1 PHE A 25 6.220 -20.697 -12.177 1.00 41.34 C ATOM 379 CE2 PHE A 25 8.178 -19.380 -12.561 1.00 1.20 C ATOM 380 CZ PHE A 25 7.560 -20.614 -12.502 1.00 11.53 C ATOM 0 H PHE A 25 7.350 -17.317 -9.761 1.00 60.24 H new ATOM 0 HA PHE A 25 4.958 -15.612 -10.126 1.00 22.21 H new ATOM 0 HB2 PHE A 25 4.279 -17.229 -11.914 1.00 61.42 H new ATOM 0 HB3 PHE A 25 5.674 -16.256 -12.335 1.00 61.42 H new ATOM 0 HD1 PHE A 25 4.456 -19.617 -11.656 1.00 54.43 H new ATOM 0 HD2 PHE A 25 7.945 -17.270 -12.338 1.00 73.35 H new ATOM 0 HE1 PHE A 25 5.733 -21.660 -12.131 1.00 41.34 H new ATOM 0 HE2 PHE A 25 9.225 -19.312 -12.816 1.00 1.20 H new ATOM 0 HZ PHE A 25 8.123 -21.512 -12.709 1.00 11.53 H new ATOM 390 N ILE A 26 3.511 -17.228 -8.903 1.00 43.02 N ATOM 391 CA ILE A 26 2.726 -18.084 -8.022 1.00 43.14 C ATOM 392 C ILE A 26 1.250 -18.059 -8.404 1.00 62.42 C ATOM 393 O ILE A 26 0.676 -16.996 -8.639 1.00 73.25 O ATOM 394 CB ILE A 26 2.871 -17.659 -6.549 1.00 60.11 C ATOM 395 CG1 ILE A 26 2.108 -18.625 -5.640 1.00 5.01 C ATOM 396 CG2 ILE A 26 2.371 -16.235 -6.357 1.00 35.32 C ATOM 397 CD1 ILE A 26 2.390 -18.419 -4.168 1.00 11.30 C ATOM 0 H ILE A 26 3.046 -16.362 -9.174 1.00 43.02 H new ATOM 0 HA ILE A 26 3.112 -19.097 -8.139 1.00 43.14 H new ATOM 0 HB ILE A 26 3.926 -17.692 -6.278 1.00 60.11 H new ATOM 0 HG12 ILE A 26 1.039 -18.509 -5.817 1.00 5.01 H new ATOM 0 HG13 ILE A 26 2.367 -19.648 -5.912 1.00 5.01 H new ATOM 0 HG21 ILE A 26 2.480 -15.949 -5.311 1.00 35.32 H new ATOM 0 HG22 ILE A 26 2.954 -15.557 -6.981 1.00 35.32 H new ATOM 0 HG23 ILE A 26 1.320 -16.177 -6.641 1.00 35.32 H new ATOM 0 HD11 ILE A 26 1.816 -19.138 -3.583 1.00 11.30 H new ATOM 0 HD12 ILE A 26 3.453 -18.564 -3.978 1.00 11.30 H new ATOM 0 HD13 ILE A 26 2.104 -17.407 -3.881 1.00 11.30 H new ATOM 409 N LYS A 27 0.640 -19.238 -8.462 1.00 62.34 N ATOM 410 CA LYS A 27 -0.771 -19.354 -8.812 1.00 45.04 C ATOM 411 C LYS A 27 -1.647 -19.296 -7.565 1.00 40.24 C ATOM 412 O LYS A 27 -1.236 -19.721 -6.485 1.00 53.11 O ATOM 413 CB LYS A 27 -1.025 -20.661 -9.567 1.00 24.13 C ATOM 414 CG LYS A 27 -0.911 -21.899 -8.694 1.00 1.00 C ATOM 415 CD LYS A 27 -0.713 -23.153 -9.528 1.00 72.34 C ATOM 416 CE LYS A 27 0.056 -24.218 -8.761 1.00 42.42 C ATOM 417 NZ LYS A 27 1.526 -23.985 -8.814 1.00 22.35 N ATOM 0 H LYS A 27 1.101 -20.128 -8.271 1.00 62.34 H new ATOM 0 HA LYS A 27 -1.030 -18.514 -9.456 1.00 45.04 H new ATOM 0 HB2 LYS A 27 -2.021 -20.628 -10.008 1.00 24.13 H new ATOM 0 HB3 LYS A 27 -0.314 -20.740 -10.390 1.00 24.13 H new ATOM 0 HG2 LYS A 27 -0.074 -21.784 -8.005 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.811 -22.002 -8.088 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -1.683 -23.549 -9.828 1.00 72.34 H new ATOM 0 HD3 LYS A 27 -0.175 -22.902 -10.442 1.00 72.34 H new ATOM 0 HE2 LYS A 27 -0.273 -24.227 -7.722 1.00 42.42 H new ATOM 0 HE3 LYS A 27 -0.172 -25.200 -9.176 1.00 42.42 H new ATOM 0 HZ1 LYS A 27 2.015 -24.731 -8.280 1.00 22.35 H new ATOM 0 HZ2 LYS A 27 1.845 -24.002 -9.804 1.00 22.35 H new ATOM 0 HZ3 LYS A 27 1.746 -23.059 -8.395 1.00 22.35 H new ATOM 431 N CYS A 28 -2.857 -18.768 -7.722 1.00 25.41 N ATOM 432 CA CYS A 28 -3.792 -18.655 -6.609 1.00 61.54 C ATOM 433 C CYS A 28 -5.063 -19.454 -6.884 1.00 62.31 C ATOM 434 O CYS A 28 -5.504 -19.593 -8.025 1.00 55.30 O ATOM 435 CB CYS A 28 -4.143 -17.188 -6.358 1.00 53.22 C ATOM 436 SG CYS A 28 -2.696 -16.090 -6.220 1.00 11.11 S ATOM 0 H CYS A 28 -3.213 -18.412 -8.609 1.00 25.41 H new ATOM 0 HA CYS A 28 -3.312 -19.064 -5.720 1.00 61.54 H new ATOM 0 HB2 CYS A 28 -4.778 -16.834 -7.170 1.00 53.22 H new ATOM 0 HB3 CYS A 28 -4.728 -17.117 -5.441 1.00 53.22 H new ATOM 441 N PRO A 29 -5.666 -19.993 -5.814 1.00 1.10 N ATOM 442 CA PRO A 29 -6.895 -20.786 -5.913 1.00 65.35 C ATOM 443 C PRO A 29 -8.104 -19.937 -6.290 1.00 21.20 C ATOM 444 O PRO A 29 -7.961 -18.807 -6.756 1.00 51.41 O ATOM 445 CB PRO A 29 -7.062 -21.360 -4.504 1.00 44.31 C ATOM 446 CG PRO A 29 -6.347 -20.399 -3.617 1.00 75.12 C ATOM 447 CD PRO A 29 -5.195 -19.868 -4.424 1.00 70.53 C ATOM 0 HA PRO A 29 -6.828 -21.546 -6.692 1.00 65.35 H new ATOM 0 HB2 PRO A 29 -8.114 -21.442 -4.232 1.00 44.31 H new ATOM 0 HB3 PRO A 29 -6.635 -22.360 -4.431 1.00 44.31 H new ATOM 0 HG2 PRO A 29 -7.008 -19.591 -3.303 1.00 75.12 H new ATOM 0 HG3 PRO A 29 -5.994 -20.892 -2.711 1.00 75.12 H new ATOM 0 HD2 PRO A 29 -4.968 -18.833 -4.168 1.00 70.53 H new ATOM 0 HD3 PRO A 29 -4.286 -20.445 -4.254 1.00 70.53 H new ATOM 455 N LYS A 30 -9.295 -20.489 -6.085 1.00 12.34 N ATOM 456 CA LYS A 30 -10.531 -19.782 -6.401 1.00 3.14 C ATOM 457 C LYS A 30 -11.244 -19.337 -5.128 1.00 30.44 C ATOM 458 O LYS A 30 -12.398 -18.911 -5.168 1.00 12.43 O ATOM 459 CB LYS A 30 -11.455 -20.675 -7.231 1.00 35.24 C ATOM 460 CG LYS A 30 -11.359 -20.427 -8.726 1.00 72.30 C ATOM 461 CD LYS A 30 -11.497 -21.718 -9.515 1.00 73.43 C ATOM 462 CE LYS A 30 -10.141 -22.263 -9.935 1.00 24.24 C ATOM 463 NZ LYS A 30 -9.470 -22.996 -8.825 1.00 72.21 N ATOM 0 H LYS A 30 -9.431 -21.424 -5.701 1.00 12.34 H new ATOM 0 HA LYS A 30 -10.275 -18.896 -6.981 1.00 3.14 H new ATOM 0 HB2 LYS A 30 -11.216 -21.719 -7.028 1.00 35.24 H new ATOM 0 HB3 LYS A 30 -12.485 -20.516 -6.910 1.00 35.24 H new ATOM 0 HG2 LYS A 30 -12.138 -19.728 -9.031 1.00 72.30 H new ATOM 0 HG3 LYS A 30 -10.402 -19.959 -8.957 1.00 72.30 H new ATOM 0 HD2 LYS A 30 -12.017 -22.461 -8.911 1.00 73.43 H new ATOM 0 HD3 LYS A 30 -12.109 -21.541 -10.400 1.00 73.43 H new ATOM 0 HE2 LYS A 30 -10.266 -22.930 -10.788 1.00 24.24 H new ATOM 0 HE3 LYS A 30 -9.505 -21.441 -10.264 1.00 24.24 H new ATOM 0 HZ1 LYS A 30 -8.549 -23.352 -9.151 1.00 72.21 H new ATOM 0 HZ2 LYS A 30 -9.328 -22.353 -8.020 1.00 72.21 H new ATOM 0 HZ3 LYS A 30 -10.065 -23.796 -8.528 1.00 72.21 H new ATOM 477 N PHE A 31 -10.549 -19.439 -3.999 1.00 74.03 N ATOM 478 CA PHE A 31 -11.117 -19.047 -2.714 1.00 44.24 C ATOM 479 C PHE A 31 -10.911 -17.556 -2.462 1.00 32.04 C ATOM 480 O PHE A 31 -10.232 -16.873 -3.228 1.00 60.24 O ATOM 481 CB PHE A 31 -10.482 -19.859 -1.584 1.00 35.44 C ATOM 482 CG PHE A 31 -11.455 -20.248 -0.507 1.00 4.04 C ATOM 483 CD1 PHE A 31 -11.324 -19.744 0.777 1.00 14.14 C ATOM 484 CD2 PHE A 31 -12.498 -21.118 -0.778 1.00 55.22 C ATOM 485 CE1 PHE A 31 -12.217 -20.099 1.771 1.00 75.13 C ATOM 486 CE2 PHE A 31 -13.395 -21.476 0.211 1.00 62.21 C ATOM 487 CZ PHE A 31 -13.253 -20.967 1.487 1.00 34.32 C ATOM 0 H PHE A 31 -9.592 -19.790 -3.948 1.00 74.03 H new ATOM 0 HA PHE A 31 -12.188 -19.249 -2.740 1.00 44.24 H new ATOM 0 HB2 PHE A 31 -10.035 -20.761 -2.002 1.00 35.44 H new ATOM 0 HB3 PHE A 31 -9.673 -19.279 -1.140 1.00 35.44 H new ATOM 0 HD1 PHE A 31 -10.515 -19.066 1.004 1.00 14.14 H new ATOM 0 HD2 PHE A 31 -12.612 -21.521 -1.773 1.00 55.22 H new ATOM 0 HE1 PHE A 31 -12.105 -19.698 2.768 1.00 75.13 H new ATOM 0 HE2 PHE A 31 -14.206 -22.153 -0.014 1.00 62.21 H new ATOM 0 HZ PHE A 31 -13.951 -21.247 2.262 1.00 34.32 H new ATOM 497 N ASP A 32 -11.503 -17.058 -1.382 1.00 34.44 N ATOM 498 CA ASP A 32 -11.386 -15.649 -1.026 1.00 41.12 C ATOM 499 C ASP A 32 -9.928 -15.267 -0.792 1.00 24.41 C ATOM 500 O ASP A 32 -9.092 -16.121 -0.496 1.00 54.14 O ATOM 501 CB ASP A 32 -12.213 -15.346 0.224 1.00 4.34 C ATOM 502 CG ASP A 32 -13.591 -14.810 -0.109 1.00 31.02 C ATOM 503 OD1 ASP A 32 -14.444 -15.604 -0.559 1.00 21.24 O ATOM 504 OD2 ASP A 32 -13.818 -13.597 0.081 1.00 4.11 O ATOM 0 H ASP A 32 -12.069 -17.610 -0.737 1.00 34.44 H new ATOM 0 HA ASP A 32 -11.769 -15.057 -1.857 1.00 41.12 H new ATOM 0 HB2 ASP A 32 -12.314 -16.254 0.818 1.00 4.34 H new ATOM 0 HB3 ASP A 32 -11.683 -14.619 0.839 1.00 4.34 H new ATOM 509 N ASN A 33 -9.629 -13.979 -0.927 1.00 71.32 N ATOM 510 CA ASN A 33 -8.271 -13.485 -0.732 1.00 11.22 C ATOM 511 C ASN A 33 -7.281 -14.258 -1.597 1.00 62.04 C ATOM 512 O ASN A 33 -6.087 -14.307 -1.302 1.00 4.31 O ATOM 513 CB ASN A 33 -7.873 -13.595 0.741 1.00 22.33 C ATOM 514 CG ASN A 33 -6.605 -12.826 1.057 1.00 42.43 C ATOM 515 OD1 ASN A 33 -6.020 -12.186 0.182 1.00 24.43 O ATOM 516 ND2 ASN A 33 -6.174 -12.884 2.312 1.00 51.15 N ATOM 0 H ASN A 33 -10.309 -13.259 -1.171 1.00 71.32 H new ATOM 0 HA ASN A 33 -8.246 -12.437 -1.031 1.00 11.22 H new ATOM 0 HB2 ASN A 33 -8.686 -13.221 1.363 1.00 22.33 H new ATOM 0 HB3 ASN A 33 -7.732 -14.645 0.999 1.00 22.33 H new ATOM 0 HD21 ASN A 33 -5.326 -12.386 2.584 1.00 51.15 H new ATOM 0 HD22 ASN A 33 -6.691 -13.427 3.004 1.00 51.15 H new ATOM 523 N LYS A 34 -7.785 -14.861 -2.669 1.00 31.25 N ATOM 524 CA LYS A 34 -6.946 -15.631 -3.580 1.00 33.05 C ATOM 525 C LYS A 34 -7.496 -15.578 -5.001 1.00 74.32 C ATOM 526 O LYS A 34 -7.405 -16.551 -5.750 1.00 32.51 O ATOM 527 CB LYS A 34 -6.851 -17.085 -3.112 1.00 23.11 C ATOM 528 CG LYS A 34 -5.795 -17.312 -2.044 1.00 64.42 C ATOM 529 CD LYS A 34 -6.420 -17.494 -0.671 1.00 43.42 C ATOM 530 CE LYS A 34 -5.636 -18.488 0.171 1.00 23.23 C ATOM 531 NZ LYS A 34 -6.209 -18.631 1.538 1.00 12.42 N ATOM 0 H LYS A 34 -8.771 -14.831 -2.928 1.00 31.25 H new ATOM 0 HA LYS A 34 -5.949 -15.189 -3.578 1.00 33.05 H new ATOM 0 HB2 LYS A 34 -7.821 -17.397 -2.725 1.00 23.11 H new ATOM 0 HB3 LYS A 34 -6.631 -17.720 -3.970 1.00 23.11 H new ATOM 0 HG2 LYS A 34 -5.205 -18.193 -2.296 1.00 64.42 H new ATOM 0 HG3 LYS A 34 -5.109 -16.465 -2.023 1.00 64.42 H new ATOM 0 HD2 LYS A 34 -6.460 -16.533 -0.158 1.00 43.42 H new ATOM 0 HD3 LYS A 34 -7.448 -17.840 -0.781 1.00 43.42 H new ATOM 0 HE2 LYS A 34 -5.631 -19.459 -0.324 1.00 23.23 H new ATOM 0 HE3 LYS A 34 -4.598 -18.163 0.244 1.00 23.23 H new ATOM 0 HZ1 LYS A 34 -5.646 -19.317 2.080 1.00 12.42 H new ATOM 0 HZ2 LYS A 34 -6.190 -17.710 2.020 1.00 12.42 H new ATOM 0 HZ3 LYS A 34 -7.191 -18.966 1.469 1.00 12.42 H new ATOM 545 N LYS A 35 -8.066 -14.436 -5.368 1.00 54.42 N ATOM 546 CA LYS A 35 -8.629 -14.254 -6.701 1.00 61.11 C ATOM 547 C LYS A 35 -7.588 -13.680 -7.657 1.00 54.22 C ATOM 548 O LYS A 35 -6.633 -13.029 -7.233 1.00 40.12 O ATOM 549 CB LYS A 35 -9.847 -13.330 -6.641 1.00 52.24 C ATOM 550 CG LYS A 35 -9.490 -11.854 -6.609 1.00 0.10 C ATOM 551 CD LYS A 35 -10.730 -10.982 -6.508 1.00 74.02 C ATOM 552 CE LYS A 35 -11.338 -11.036 -5.115 1.00 31.30 C ATOM 553 NZ LYS A 35 -11.756 -9.689 -4.639 1.00 53.54 N ATOM 0 H LYS A 35 -8.151 -13.621 -4.760 1.00 54.42 H new ATOM 0 HA LYS A 35 -8.940 -15.230 -7.074 1.00 61.11 H new ATOM 0 HB2 LYS A 35 -10.482 -13.523 -7.506 1.00 52.24 H new ATOM 0 HB3 LYS A 35 -10.433 -13.573 -5.755 1.00 52.24 H new ATOM 0 HG2 LYS A 35 -8.835 -11.656 -5.761 1.00 0.10 H new ATOM 0 HG3 LYS A 35 -8.934 -11.594 -7.509 1.00 0.10 H new ATOM 0 HD2 LYS A 35 -10.473 -9.952 -6.754 1.00 74.02 H new ATOM 0 HD3 LYS A 35 -11.467 -11.310 -7.241 1.00 74.02 H new ATOM 0 HE2 LYS A 35 -12.200 -11.703 -5.121 1.00 31.30 H new ATOM 0 HE3 LYS A 35 -10.613 -11.458 -4.419 1.00 31.30 H new ATOM 0 HZ1 LYS A 35 -12.165 -9.769 -3.686 1.00 53.54 H new ATOM 0 HZ2 LYS A 35 -10.929 -9.059 -4.609 1.00 53.54 H new ATOM 0 HZ3 LYS A 35 -12.466 -9.296 -5.289 1.00 53.54 H new ATOM 567 N CYS A 36 -7.780 -13.924 -8.949 1.00 53.43 N ATOM 568 CA CYS A 36 -6.860 -13.430 -9.966 1.00 64.22 C ATOM 569 C CYS A 36 -7.588 -12.551 -10.979 1.00 22.11 C ATOM 570 O CYS A 36 -8.696 -12.869 -11.412 1.00 30.45 O ATOM 571 CB CYS A 36 -6.184 -14.601 -10.683 1.00 43.42 C ATOM 572 SG CYS A 36 -4.418 -14.333 -11.041 1.00 63.44 S ATOM 0 H CYS A 36 -8.565 -14.461 -9.316 1.00 53.43 H new ATOM 0 HA CYS A 36 -6.099 -12.827 -9.470 1.00 64.22 H new ATOM 0 HB2 CYS A 36 -6.288 -15.497 -10.071 1.00 43.42 H new ATOM 0 HB3 CYS A 36 -6.709 -14.792 -11.619 1.00 43.42 H new ATOM 577 N THR A 37 -6.957 -11.442 -11.354 1.00 21.53 N ATOM 578 CA THR A 37 -7.544 -10.517 -12.314 1.00 42.32 C ATOM 579 C THR A 37 -6.517 -10.077 -13.352 1.00 12.44 C ATOM 580 O THR A 37 -5.409 -10.609 -13.408 1.00 64.34 O ATOM 581 CB THR A 37 -8.117 -9.270 -11.615 1.00 1.24 C ATOM 582 OG1 THR A 37 -8.273 -9.522 -10.214 1.00 25.13 O ATOM 583 CG2 THR A 37 -9.458 -8.880 -12.217 1.00 12.21 C ATOM 0 H THR A 37 -6.039 -11.163 -11.007 1.00 21.53 H new ATOM 0 HA THR A 37 -8.354 -11.050 -12.811 1.00 42.32 H new ATOM 0 HB THR A 37 -7.418 -8.446 -11.760 1.00 1.24 H new ATOM 0 HG1 THR A 37 -8.636 -8.724 -9.776 1.00 25.13 H new ATOM 0 HG21 THR A 37 -9.843 -7.997 -11.707 1.00 12.21 H new ATOM 0 HG22 THR A 37 -9.331 -8.660 -13.277 1.00 12.21 H new ATOM 0 HG23 THR A 37 -10.163 -9.703 -12.099 1.00 12.21 H new ATOM 591 N LYS A 38 -6.892 -9.100 -14.171 1.00 73.41 N ATOM 592 CA LYS A 38 -6.004 -8.586 -15.206 1.00 63.14 C ATOM 593 C LYS A 38 -4.638 -8.232 -14.625 1.00 75.52 C ATOM 594 O LYS A 38 -4.529 -7.855 -13.458 1.00 61.34 O ATOM 595 CB LYS A 38 -6.621 -7.354 -15.872 1.00 13.04 C ATOM 596 CG LYS A 38 -6.706 -7.458 -17.385 1.00 2.44 C ATOM 597 CD LYS A 38 -8.127 -7.249 -17.879 1.00 52.13 C ATOM 598 CE LYS A 38 -8.464 -5.771 -18.000 1.00 43.54 C ATOM 599 NZ LYS A 38 -9.784 -5.554 -18.654 1.00 51.01 N ATOM 0 H LYS A 38 -7.806 -8.648 -14.138 1.00 73.41 H new ATOM 0 HA LYS A 38 -5.870 -9.367 -15.954 1.00 63.14 H new ATOM 0 HB2 LYS A 38 -7.622 -7.197 -15.470 1.00 13.04 H new ATOM 0 HB3 LYS A 38 -6.031 -6.476 -15.609 1.00 13.04 H new ATOM 0 HG2 LYS A 38 -6.049 -6.716 -17.839 1.00 2.44 H new ATOM 0 HG3 LYS A 38 -6.349 -8.437 -17.704 1.00 2.44 H new ATOM 0 HD2 LYS A 38 -8.251 -7.732 -18.848 1.00 52.13 H new ATOM 0 HD3 LYS A 38 -8.826 -7.727 -17.193 1.00 52.13 H new ATOM 0 HE2 LYS A 38 -8.471 -5.318 -17.009 1.00 43.54 H new ATOM 0 HE3 LYS A 38 -7.687 -5.267 -18.575 1.00 43.54 H new ATOM 0 HZ1 LYS A 38 -9.976 -4.534 -18.717 1.00 51.01 H new ATOM 0 HZ2 LYS A 38 -9.769 -5.964 -19.610 1.00 51.01 H new ATOM 0 HZ3 LYS A 38 -10.529 -6.013 -18.092 1.00 51.01 H new ATOM 613 N ASP A 39 -3.601 -8.355 -15.446 1.00 73.42 N ATOM 614 CA ASP A 39 -2.243 -8.046 -15.014 1.00 73.20 C ATOM 615 C ASP A 39 -2.170 -6.647 -14.411 1.00 14.12 C ATOM 616 O ASP A 39 -1.740 -6.473 -13.272 1.00 20.45 O ATOM 617 CB ASP A 39 -1.273 -8.159 -16.191 1.00 3.03 C ATOM 618 CG ASP A 39 -1.896 -7.716 -17.500 1.00 0.02 C ATOM 619 OD1 ASP A 39 -1.693 -6.546 -17.888 1.00 33.20 O ATOM 620 OD2 ASP A 39 -2.586 -8.539 -18.137 1.00 23.34 O ATOM 0 H ASP A 39 -3.675 -8.667 -16.414 1.00 73.42 H new ATOM 0 HA ASP A 39 -1.958 -8.767 -14.248 1.00 73.20 H new ATOM 0 HB2 ASP A 39 -0.390 -7.553 -15.989 1.00 3.03 H new ATOM 0 HB3 ASP A 39 -0.937 -9.192 -16.283 1.00 3.03 H new ATOM 625 N ASN A 40 -2.593 -5.652 -15.184 1.00 12.11 N ATOM 626 CA ASN A 40 -2.574 -4.267 -14.726 1.00 72.33 C ATOM 627 C ASN A 40 -3.816 -3.951 -13.899 1.00 11.24 C ATOM 628 O ASN A 40 -3.968 -2.842 -13.388 1.00 22.13 O ATOM 629 CB ASN A 40 -2.487 -3.315 -15.921 1.00 11.25 C ATOM 630 CG ASN A 40 -1.511 -3.798 -16.976 1.00 22.15 C ATOM 631 OD1 ASN A 40 -1.755 -3.657 -18.174 1.00 4.10 O ATOM 632 ND2 ASN A 40 -0.398 -4.372 -16.533 1.00 71.31 N ATOM 0 H ASN A 40 -2.953 -5.779 -16.130 1.00 12.11 H new ATOM 0 HA ASN A 40 -1.695 -4.130 -14.096 1.00 72.33 H new ATOM 0 HB2 ASN A 40 -3.475 -3.206 -16.367 1.00 11.25 H new ATOM 0 HB3 ASN A 40 -2.183 -2.328 -15.574 1.00 11.25 H new ATOM 0 HD21 ASN A 40 0.296 -4.717 -17.196 1.00 71.31 H new ATOM 0 HD22 ASN A 40 -0.238 -4.468 -15.530 1.00 71.31 H new ATOM 639 N ASN A 41 -4.702 -4.934 -13.771 1.00 4.22 N ATOM 640 CA ASN A 41 -5.931 -4.760 -13.005 1.00 63.41 C ATOM 641 C ASN A 41 -5.636 -4.168 -11.630 1.00 52.24 C ATOM 642 O ASN A 41 -5.717 -2.955 -11.434 1.00 52.03 O ATOM 643 CB ASN A 41 -6.653 -6.100 -12.851 1.00 74.21 C ATOM 644 CG ASN A 41 -7.973 -5.964 -12.116 1.00 71.04 C ATOM 645 OD1 ASN A 41 -8.964 -5.496 -12.678 1.00 64.11 O ATOM 646 ND2 ASN A 41 -7.992 -6.373 -10.853 1.00 62.53 N ATOM 0 H ASN A 41 -4.592 -5.859 -14.188 1.00 4.22 H new ATOM 0 HA ASN A 41 -6.574 -4.068 -13.548 1.00 63.41 H new ATOM 0 HB2 ASN A 41 -6.832 -6.529 -13.837 1.00 74.21 H new ATOM 0 HB3 ASN A 41 -6.010 -6.796 -12.312 1.00 74.21 H new ATOM 0 HD21 ASN A 41 -8.852 -6.306 -10.308 1.00 62.53 H new ATOM 0 HD22 ASN A 41 -7.147 -6.754 -10.428 1.00 62.53 H new ATOM 653 N LYS A 42 -5.293 -5.032 -10.681 1.00 13.31 N ATOM 654 CA LYS A 42 -4.984 -4.596 -9.324 1.00 53.43 C ATOM 655 C LYS A 42 -4.040 -5.578 -8.639 1.00 45.40 C ATOM 656 O LYS A 42 -4.141 -5.815 -7.435 1.00 1.00 O ATOM 657 CB LYS A 42 -6.270 -4.454 -8.507 1.00 12.31 C ATOM 658 CG LYS A 42 -7.128 -3.271 -8.923 1.00 21.14 C ATOM 659 CD LYS A 42 -6.379 -1.958 -8.769 1.00 50.11 C ATOM 660 CE LYS A 42 -7.117 -1.000 -7.846 1.00 63.10 C ATOM 661 NZ LYS A 42 -7.002 -1.407 -6.418 1.00 44.11 N ATOM 0 H LYS A 42 -5.222 -6.039 -10.826 1.00 13.31 H new ATOM 0 HA LYS A 42 -4.490 -3.626 -9.384 1.00 53.43 H new ATOM 0 HB2 LYS A 42 -6.855 -5.368 -8.604 1.00 12.31 H new ATOM 0 HB3 LYS A 42 -6.011 -4.352 -7.453 1.00 12.31 H new ATOM 0 HG2 LYS A 42 -7.440 -3.393 -9.960 1.00 21.14 H new ATOM 0 HG3 LYS A 42 -8.034 -3.247 -8.318 1.00 21.14 H new ATOM 0 HD2 LYS A 42 -5.382 -2.151 -8.373 1.00 50.11 H new ATOM 0 HD3 LYS A 42 -6.249 -1.495 -9.747 1.00 50.11 H new ATOM 0 HE2 LYS A 42 -6.716 0.006 -7.970 1.00 63.10 H new ATOM 0 HE3 LYS A 42 -8.169 -0.961 -8.129 1.00 63.10 H new ATOM 0 HZ1 LYS A 42 -7.518 -0.729 -5.821 1.00 44.11 H new ATOM 0 HZ2 LYS A 42 -7.408 -2.357 -6.294 1.00 44.11 H new ATOM 0 HZ3 LYS A 42 -6.000 -1.420 -6.140 1.00 44.11 H new ATOM 675 N CYS A 43 -3.120 -6.145 -9.413 1.00 11.23 N ATOM 676 CA CYS A 43 -2.156 -7.100 -8.881 1.00 30.33 C ATOM 677 C CYS A 43 -1.020 -6.382 -8.159 1.00 3.22 C ATOM 678 O CYS A 43 -0.372 -5.498 -8.721 1.00 22.00 O ATOM 679 CB CYS A 43 -1.591 -7.968 -10.007 1.00 54.13 C ATOM 680 SG CYS A 43 -0.370 -9.201 -9.455 1.00 64.10 S ATOM 0 H CYS A 43 -3.022 -5.959 -10.411 1.00 11.23 H new ATOM 0 HA CYS A 43 -2.673 -7.738 -8.164 1.00 30.33 H new ATOM 0 HB2 CYS A 43 -2.414 -8.484 -10.501 1.00 54.13 H new ATOM 0 HB3 CYS A 43 -1.127 -7.321 -10.752 1.00 54.13 H new ATOM 685 N THR A 44 -0.782 -6.768 -6.909 1.00 14.52 N ATOM 686 CA THR A 44 0.274 -6.161 -6.109 1.00 43.33 C ATOM 687 C THR A 44 0.821 -7.146 -5.082 1.00 41.43 C ATOM 688 O THR A 44 0.187 -8.155 -4.776 1.00 73.45 O ATOM 689 CB THR A 44 -0.227 -4.901 -5.379 1.00 12.40 C ATOM 690 OG1 THR A 44 -1.575 -4.613 -5.768 1.00 2.40 O ATOM 691 CG2 THR A 44 0.662 -3.706 -5.689 1.00 12.30 C ATOM 0 H THR A 44 -1.307 -7.499 -6.429 1.00 14.52 H new ATOM 0 HA THR A 44 1.070 -5.880 -6.798 1.00 43.33 H new ATOM 0 HB THR A 44 -0.191 -5.091 -4.306 1.00 12.40 H new ATOM 0 HG1 THR A 44 -1.887 -3.811 -5.298 1.00 2.40 H new ATOM 0 HG21 THR A 44 0.288 -2.828 -5.162 1.00 12.30 H new ATOM 0 HG22 THR A 44 1.681 -3.917 -5.365 1.00 12.30 H new ATOM 0 HG23 THR A 44 0.655 -3.516 -6.762 1.00 12.30 H new ATOM 699 N VAL A 45 2.002 -6.845 -4.552 1.00 23.43 N ATOM 700 CA VAL A 45 2.634 -7.704 -3.557 1.00 10.12 C ATOM 701 C VAL A 45 2.545 -7.089 -2.165 1.00 22.25 C ATOM 702 O VAL A 45 3.119 -6.032 -1.904 1.00 1.40 O ATOM 703 CB VAL A 45 4.113 -7.964 -3.898 1.00 3.11 C ATOM 704 CG1 VAL A 45 4.844 -6.652 -4.143 1.00 35.24 C ATOM 705 CG2 VAL A 45 4.784 -8.758 -2.787 1.00 41.12 C ATOM 0 H VAL A 45 2.540 -6.013 -4.795 1.00 23.43 H new ATOM 0 HA VAL A 45 2.095 -8.651 -3.568 1.00 10.12 H new ATOM 0 HB VAL A 45 4.158 -8.554 -4.814 1.00 3.11 H new ATOM 0 HG11 VAL A 45 5.888 -6.856 -4.382 1.00 35.24 H new ATOM 0 HG12 VAL A 45 4.377 -6.125 -4.975 1.00 35.24 H new ATOM 0 HG13 VAL A 45 4.792 -6.034 -3.247 1.00 35.24 H new ATOM 0 HG21 VAL A 45 5.829 -8.933 -3.045 1.00 41.12 H new ATOM 0 HG22 VAL A 45 4.729 -8.197 -1.854 1.00 41.12 H new ATOM 0 HG23 VAL A 45 4.275 -9.714 -2.665 1.00 41.12 H new ATOM 715 N ASP A 46 1.823 -7.759 -1.273 1.00 52.23 N ATOM 716 CA ASP A 46 1.660 -7.280 0.094 1.00 13.53 C ATOM 717 C ASP A 46 1.722 -8.436 1.087 1.00 74.53 C ATOM 718 O ASP A 46 1.449 -9.585 0.736 1.00 34.13 O ATOM 719 CB ASP A 46 0.332 -6.535 0.242 1.00 74.44 C ATOM 720 CG ASP A 46 0.207 -5.376 -0.727 1.00 71.13 C ATOM 721 OD1 ASP A 46 0.655 -4.263 -0.382 1.00 11.44 O ATOM 722 OD2 ASP A 46 -0.338 -5.583 -1.832 1.00 2.53 O ATOM 0 H ASP A 46 1.341 -8.636 -1.473 1.00 52.23 H new ATOM 0 HA ASP A 46 2.479 -6.594 0.311 1.00 13.53 H new ATOM 0 HB2 ASP A 46 -0.491 -7.231 0.080 1.00 74.44 H new ATOM 0 HB3 ASP A 46 0.239 -6.163 1.262 1.00 74.44 H new ATOM 727 N THR A 47 2.084 -8.126 2.328 1.00 74.42 N ATOM 728 CA THR A 47 2.184 -9.140 3.370 1.00 12.34 C ATOM 729 C THR A 47 1.685 -8.604 4.708 1.00 43.14 C ATOM 730 O THR A 47 1.843 -9.250 5.744 1.00 43.40 O ATOM 731 CB THR A 47 3.633 -9.634 3.536 1.00 4.54 C ATOM 732 OG1 THR A 47 4.543 -8.535 3.407 1.00 70.23 O ATOM 733 CG2 THR A 47 3.965 -10.698 2.501 1.00 15.31 C ATOM 0 H THR A 47 2.313 -7.181 2.636 1.00 74.42 H new ATOM 0 HA THR A 47 1.557 -9.976 3.059 1.00 12.34 H new ATOM 0 HB THR A 47 3.732 -10.073 4.529 1.00 4.54 H new ATOM 0 HG1 THR A 47 5.462 -8.857 3.516 1.00 70.23 H new ATOM 0 HG21 THR A 47 4.994 -11.031 2.639 1.00 15.31 H new ATOM 0 HG22 THR A 47 3.290 -11.545 2.621 1.00 15.31 H new ATOM 0 HG23 THR A 47 3.850 -10.281 1.501 1.00 15.31 H new ATOM 741 N TYR A 48 1.082 -7.421 4.678 1.00 44.34 N ATOM 742 CA TYR A 48 0.562 -6.797 5.889 1.00 71.24 C ATOM 743 C TYR A 48 -0.776 -7.413 6.287 1.00 70.15 C ATOM 744 O TYR A 48 -1.020 -7.690 7.460 1.00 2.01 O ATOM 745 CB TYR A 48 0.401 -5.290 5.683 1.00 61.13 C ATOM 746 CG TYR A 48 1.696 -4.520 5.810 1.00 0.14 C ATOM 747 CD1 TYR A 48 2.094 -3.624 4.826 1.00 62.24 C ATOM 748 CD2 TYR A 48 2.522 -4.689 6.915 1.00 53.40 C ATOM 749 CE1 TYR A 48 3.277 -2.919 4.937 1.00 12.25 C ATOM 750 CE2 TYR A 48 3.705 -3.986 7.036 1.00 61.41 C ATOM 751 CZ TYR A 48 4.078 -3.103 6.045 1.00 44.03 C ATOM 752 OH TYR A 48 5.257 -2.403 6.161 1.00 43.32 O ATOM 0 H TYR A 48 0.941 -6.875 3.828 1.00 44.34 H new ATOM 0 HA TYR A 48 1.276 -6.972 6.693 1.00 71.24 H new ATOM 0 HB2 TYR A 48 -0.024 -5.110 4.695 1.00 61.13 H new ATOM 0 HB3 TYR A 48 -0.313 -4.906 6.412 1.00 61.13 H new ATOM 0 HD1 TYR A 48 1.468 -3.476 3.959 1.00 62.24 H new ATOM 0 HD2 TYR A 48 2.234 -5.382 7.692 1.00 53.40 H new ATOM 0 HE1 TYR A 48 3.573 -2.228 4.161 1.00 12.25 H new ATOM 0 HE2 TYR A 48 4.334 -4.127 7.902 1.00 61.41 H new ATOM 0 HH TYR A 48 5.701 -2.647 7.000 1.00 43.32 H new ATOM 762 N ASN A 49 -1.640 -7.625 5.299 1.00 65.13 N ATOM 763 CA ASN A 49 -2.953 -8.208 5.544 1.00 35.41 C ATOM 764 C ASN A 49 -2.956 -9.699 5.220 1.00 70.21 C ATOM 765 O ASN A 49 -4.009 -10.333 5.175 1.00 74.01 O ATOM 766 CB ASN A 49 -4.017 -7.492 4.709 1.00 3.33 C ATOM 767 CG ASN A 49 -4.585 -6.277 5.417 1.00 53.22 C ATOM 768 OD1 ASN A 49 -4.575 -6.199 6.645 1.00 11.14 O ATOM 769 ND2 ASN A 49 -5.085 -5.321 4.642 1.00 75.30 N ATOM 0 H ASN A 49 -1.454 -7.401 4.321 1.00 65.13 H new ATOM 0 HA ASN A 49 -3.186 -8.083 6.602 1.00 35.41 H new ATOM 0 HB2 ASN A 49 -3.583 -7.185 3.758 1.00 3.33 H new ATOM 0 HB3 ASN A 49 -4.825 -8.187 4.481 1.00 3.33 H new ATOM 0 HD21 ASN A 49 -5.482 -4.480 5.061 1.00 75.30 H new ATOM 0 HD22 ASN A 49 -5.072 -5.428 3.628 1.00 75.30 H new ATOM 776 N ASN A 50 -1.769 -10.252 4.995 1.00 24.33 N ATOM 777 CA ASN A 50 -1.633 -11.669 4.675 1.00 15.23 C ATOM 778 C ASN A 50 -2.224 -11.975 3.302 1.00 32.14 C ATOM 779 O ASN A 50 -2.283 -13.131 2.884 1.00 3.04 O ATOM 780 CB ASN A 50 -2.323 -12.522 5.742 1.00 54.04 C ATOM 781 CG ASN A 50 -3.161 -13.634 5.140 1.00 52.52 C ATOM 782 OD1 ASN A 50 -2.708 -14.772 5.020 1.00 35.12 O ATOM 783 ND2 ASN A 50 -4.390 -13.307 4.757 1.00 12.11 N ATOM 0 H ASN A 50 -0.887 -9.741 5.028 1.00 24.33 H new ATOM 0 HA ASN A 50 -0.571 -11.912 4.656 1.00 15.23 H new ATOM 0 HB2 ASN A 50 -1.570 -12.954 6.401 1.00 54.04 H new ATOM 0 HB3 ASN A 50 -2.958 -11.885 6.358 1.00 54.04 H new ATOM 0 HD21 ASN A 50 -5.000 -14.012 4.344 1.00 12.11 H new ATOM 0 HD22 ASN A 50 -4.724 -12.350 4.876 1.00 12.11 H new ATOM 790 N ALA A 51 -2.661 -10.931 2.606 1.00 45.23 N ATOM 791 CA ALA A 51 -3.244 -11.087 1.279 1.00 31.42 C ATOM 792 C ALA A 51 -2.185 -11.487 0.257 1.00 12.12 C ATOM 793 O ALA A 51 -1.056 -10.999 0.295 1.00 3.43 O ATOM 794 CB ALA A 51 -3.935 -9.801 0.851 1.00 3.12 C ATOM 0 H ALA A 51 -2.622 -9.968 2.939 1.00 45.23 H new ATOM 0 HA ALA A 51 -3.985 -11.885 1.327 1.00 31.42 H new ATOM 0 HB1 ALA A 51 -4.366 -9.932 -0.142 1.00 3.12 H new ATOM 0 HB2 ALA A 51 -4.726 -9.560 1.561 1.00 3.12 H new ATOM 0 HB3 ALA A 51 -3.209 -8.988 0.827 1.00 3.12 H new ATOM 800 N VAL A 52 -2.557 -12.379 -0.656 1.00 11.42 N ATOM 801 CA VAL A 52 -1.639 -12.844 -1.689 1.00 12.43 C ATOM 802 C VAL A 52 -1.631 -11.897 -2.884 1.00 13.13 C ATOM 803 O VAL A 52 -2.583 -11.146 -3.100 1.00 63.12 O ATOM 804 CB VAL A 52 -2.008 -14.259 -2.171 1.00 41.05 C ATOM 805 CG1 VAL A 52 -0.868 -14.862 -2.978 1.00 22.24 C ATOM 806 CG2 VAL A 52 -2.365 -15.148 -0.990 1.00 72.10 C ATOM 0 H VAL A 52 -3.488 -12.794 -0.701 1.00 11.42 H new ATOM 0 HA VAL A 52 -0.645 -12.868 -1.242 1.00 12.43 H new ATOM 0 HB VAL A 52 -2.882 -14.187 -2.819 1.00 41.05 H new ATOM 0 HG11 VAL A 52 -1.147 -15.862 -3.310 1.00 22.24 H new ATOM 0 HG12 VAL A 52 -0.665 -14.235 -3.846 1.00 22.24 H new ATOM 0 HG13 VAL A 52 0.026 -14.922 -2.357 1.00 22.24 H new ATOM 0 HG21 VAL A 52 -2.623 -16.144 -1.349 1.00 72.10 H new ATOM 0 HG22 VAL A 52 -1.512 -15.216 -0.315 1.00 72.10 H new ATOM 0 HG23 VAL A 52 -3.216 -14.722 -0.458 1.00 72.10 H new ATOM 816 N ASP A 53 -0.552 -11.938 -3.657 1.00 21.12 N ATOM 817 CA ASP A 53 -0.420 -11.085 -4.832 1.00 51.11 C ATOM 818 C ASP A 53 -1.095 -11.721 -6.044 1.00 2.44 C ATOM 819 O ASP A 53 -0.509 -12.564 -6.722 1.00 62.53 O ATOM 820 CB ASP A 53 1.056 -10.821 -5.135 1.00 32.44 C ATOM 821 CG ASP A 53 1.826 -12.097 -5.416 1.00 12.23 C ATOM 822 OD1 ASP A 53 1.902 -12.956 -4.512 1.00 51.31 O ATOM 823 OD2 ASP A 53 2.352 -12.236 -6.540 1.00 35.34 O ATOM 0 H ASP A 53 0.245 -12.553 -3.491 1.00 21.12 H new ATOM 0 HA ASP A 53 -0.914 -10.137 -4.619 1.00 51.11 H new ATOM 0 HB2 ASP A 53 1.134 -10.156 -5.995 1.00 32.44 H new ATOM 0 HB3 ASP A 53 1.511 -10.304 -4.290 1.00 32.44 H new ATOM 828 N CYS A 54 -2.331 -11.311 -6.309 1.00 2.12 N ATOM 829 CA CYS A 54 -3.087 -11.841 -7.437 1.00 41.31 C ATOM 830 C CYS A 54 -4.220 -10.895 -7.824 1.00 72.05 C ATOM 831 O CYS A 54 -5.078 -10.568 -7.004 1.00 21.41 O ATOM 832 CB CYS A 54 -3.653 -13.220 -7.096 1.00 34.25 C ATOM 833 SG CYS A 54 -2.536 -14.603 -7.495 1.00 10.54 S ATOM 0 H CYS A 54 -2.830 -10.613 -5.758 1.00 2.12 H new ATOM 0 HA CYS A 54 -2.409 -11.934 -8.285 1.00 41.31 H new ATOM 0 HB2 CYS A 54 -3.887 -13.252 -6.032 1.00 34.25 H new ATOM 0 HB3 CYS A 54 -4.591 -13.359 -7.633 1.00 34.25 H new ATOM 838 N ASP A 55 -4.217 -10.459 -9.079 1.00 63.44 N ATOM 839 CA ASP A 55 -5.245 -9.552 -9.577 1.00 24.51 C ATOM 840 C ASP A 55 -4.937 -9.113 -11.005 1.00 4.11 C ATOM 841 O ASP A 55 -3.972 -9.578 -11.614 1.00 33.53 O ATOM 842 CB ASP A 55 -5.359 -8.329 -8.667 1.00 2.42 C ATOM 843 CG ASP A 55 -6.637 -8.330 -7.852 1.00 73.30 C ATOM 844 OD1 ASP A 55 -7.260 -9.406 -7.726 1.00 44.11 O ATOM 845 OD2 ASP A 55 -7.015 -7.256 -7.340 1.00 32.24 O ATOM 0 H ASP A 55 -3.514 -10.719 -9.770 1.00 63.44 H new ATOM 0 HA ASP A 55 -6.196 -10.085 -9.578 1.00 24.51 H new ATOM 0 HB2 ASP A 55 -4.502 -8.300 -7.994 1.00 2.42 H new ATOM 0 HB3 ASP A 55 -5.319 -7.424 -9.273 1.00 2.42 H new TER 850 ASP A 55