USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 396 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -0.0972 USER MOD Single : A 3 SER OG : rot 31:sc= 0.0414 USER MOD Single : A 5 THR OG1 : rot -41:sc= 0.832 USER MOD Single : A 10 ASN : amide:sc= -0.301 K(o=-0.3,f=-1.6!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -158:sc= 1.13 (180deg=0.693) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -72:sc= 0.866 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0.00378 X(o=0.0038,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 174:sc=-0.00175 (180deg=-0.0768) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0843 USER MOD Single : A 43 ASN : amide:sc= -0.328 K(o=-0.33,f=-1.5) USER MOD Single : A 44 LYS NZ :NH3+ 166:sc= -0.0328 (180deg=-0.228) USER MOD Single : A 46 GLN : amide:sc= -0.125 K(o=-0.12,f=-0.98) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 3 -9.955 6.558 -4.710 1.00 14.43 N ATOM 31 CA SER A 3 -9.122 6.411 -5.912 1.00 4.22 C ATOM 32 C SER A 3 -8.271 5.138 -5.824 1.00 65.33 C ATOM 33 O SER A 3 -7.479 4.981 -4.896 1.00 24.32 O ATOM 34 CB SER A 3 -8.208 7.633 -6.094 1.00 33.44 C ATOM 35 OG SER A 3 -8.963 8.829 -6.241 1.00 41.45 O ATOM 0 HA SER A 3 -9.786 6.337 -6.774 1.00 4.22 H new ATOM 0 HB2 SER A 3 -7.544 7.724 -5.234 1.00 33.44 H new ATOM 0 HB3 SER A 3 -7.577 7.490 -6.971 1.00 33.44 H new ATOM 0 HG SER A 3 -9.800 8.751 -5.737 1.00 41.45 H new ATOM 41 N PRO A 4 -8.430 4.204 -6.781 1.00 32.21 N ATOM 42 CA PRO A 4 -7.670 2.942 -6.789 1.00 33.34 C ATOM 43 C PRO A 4 -6.155 3.156 -6.963 1.00 41.32 C ATOM 44 O PRO A 4 -5.706 3.698 -7.973 1.00 13.33 O ATOM 45 CB PRO A 4 -8.257 2.174 -7.985 1.00 71.55 C ATOM 46 CG PRO A 4 -8.855 3.226 -8.856 1.00 23.25 C ATOM 47 CD PRO A 4 -9.358 4.293 -7.923 1.00 1.12 C ATOM 0 HA PRO A 4 -7.762 2.411 -5.842 1.00 33.34 H new ATOM 0 HB2 PRO A 4 -7.485 1.615 -8.513 1.00 71.55 H new ATOM 0 HB3 PRO A 4 -9.008 1.453 -7.662 1.00 71.55 H new ATOM 0 HG2 PRO A 4 -8.115 3.628 -9.548 1.00 23.25 H new ATOM 0 HG3 PRO A 4 -9.667 2.819 -9.459 1.00 23.25 H new ATOM 0 HD2 PRO A 4 -9.332 5.279 -8.387 1.00 1.12 H new ATOM 0 HD3 PRO A 4 -10.389 4.110 -7.620 1.00 1.12 H new ATOM 55 N THR A 5 -5.373 2.719 -5.977 1.00 22.10 N ATOM 56 CA THR A 5 -3.912 2.891 -5.997 1.00 74.12 C ATOM 57 C THR A 5 -3.180 1.543 -6.031 1.00 23.44 C ATOM 58 O THR A 5 -3.430 0.671 -5.203 1.00 2.31 O ATOM 59 CB THR A 5 -3.412 3.672 -4.753 1.00 4.21 C ATOM 60 OG1 THR A 5 -4.021 4.974 -4.675 1.00 30.20 O ATOM 61 CG2 THR A 5 -1.893 3.827 -4.777 1.00 72.31 C ATOM 0 H THR A 5 -5.724 2.240 -5.148 1.00 22.10 H new ATOM 0 HA THR A 5 -3.691 3.454 -6.904 1.00 74.12 H new ATOM 0 HB THR A 5 -3.699 3.094 -3.875 1.00 4.21 H new ATOM 0 HG1 THR A 5 -4.065 5.369 -5.571 1.00 30.20 H new ATOM 0 HG21 THR A 5 -1.569 4.378 -3.894 1.00 72.31 H new ATOM 0 HG22 THR A 5 -1.427 2.842 -4.781 1.00 72.31 H new ATOM 0 HG23 THR A 5 -1.597 4.372 -5.673 1.00 72.31 H new ATOM 69 N VAL A 6 -2.263 1.380 -6.982 1.00 55.54 N ATOM 70 CA VAL A 6 -1.402 0.195 -7.023 1.00 63.05 C ATOM 71 C VAL A 6 -0.024 0.505 -6.408 1.00 41.12 C ATOM 72 O VAL A 6 0.622 1.500 -6.753 1.00 63.04 O ATOM 73 CB VAL A 6 -1.222 -0.352 -8.468 1.00 12.54 C ATOM 74 CG1 VAL A 6 -0.519 0.667 -9.367 1.00 12.24 C ATOM 75 CG2 VAL A 6 -0.466 -1.683 -8.450 1.00 11.32 C ATOM 0 H VAL A 6 -2.095 2.050 -7.733 1.00 55.54 H new ATOM 0 HA VAL A 6 -1.898 -0.577 -6.435 1.00 63.05 H new ATOM 0 HB VAL A 6 -2.213 -0.527 -8.886 1.00 12.54 H new ATOM 0 HG11 VAL A 6 -0.409 0.253 -10.369 1.00 12.24 H new ATOM 0 HG12 VAL A 6 -1.112 1.580 -9.415 1.00 12.24 H new ATOM 0 HG13 VAL A 6 0.466 0.894 -8.958 1.00 12.24 H new ATOM 0 HG21 VAL A 6 -0.350 -2.049 -9.470 1.00 11.32 H new ATOM 0 HG22 VAL A 6 0.517 -1.537 -8.003 1.00 11.32 H new ATOM 0 HG23 VAL A 6 -1.026 -2.412 -7.864 1.00 11.32 H new ATOM 85 N ILE A 7 0.416 -0.336 -5.483 1.00 11.52 N ATOM 86 CA ILE A 7 1.693 -0.126 -4.797 1.00 0.30 C ATOM 87 C ILE A 7 2.747 -1.155 -5.227 1.00 73.04 C ATOM 88 O ILE A 7 2.569 -2.358 -5.037 1.00 42.24 O ATOM 89 CB ILE A 7 1.516 -0.190 -3.258 1.00 72.13 C ATOM 90 CG1 ILE A 7 0.497 0.867 -2.790 1.00 70.30 C ATOM 91 CG2 ILE A 7 2.861 0.000 -2.550 1.00 73.11 C ATOM 92 CD1 ILE A 7 0.254 0.871 -1.294 1.00 62.43 C ATOM 0 H ILE A 7 -0.089 -1.171 -5.187 1.00 11.52 H new ATOM 0 HA ILE A 7 2.040 0.867 -5.080 1.00 0.30 H new ATOM 0 HB ILE A 7 1.133 -1.176 -2.995 1.00 72.13 H new ATOM 0 HG12 ILE A 7 0.848 1.854 -3.093 1.00 70.30 H new ATOM 0 HG13 ILE A 7 -0.450 0.694 -3.301 1.00 70.30 H new ATOM 0 HG21 ILE A 7 2.714 -0.048 -1.471 1.00 73.11 H new ATOM 0 HG22 ILE A 7 3.549 -0.787 -2.858 1.00 73.11 H new ATOM 0 HG23 ILE A 7 3.278 0.971 -2.816 1.00 73.11 H new ATOM 0 HD11 ILE A 7 -0.475 1.643 -1.046 1.00 62.43 H new ATOM 0 HD12 ILE A 7 -0.128 -0.102 -0.985 1.00 62.43 H new ATOM 0 HD13 ILE A 7 1.190 1.075 -0.774 1.00 62.43 H new ATOM 104 N THR A 8 3.843 -0.674 -5.814 1.00 52.40 N ATOM 105 CA THR A 8 4.990 -1.533 -6.134 1.00 14.44 C ATOM 106 C THR A 8 5.890 -1.677 -4.902 1.00 65.55 C ATOM 107 O THR A 8 6.310 -0.675 -4.323 1.00 53.42 O ATOM 108 CB THR A 8 5.840 -0.957 -7.299 1.00 22.21 C ATOM 109 OG1 THR A 8 5.015 -0.670 -8.439 1.00 21.43 O ATOM 110 CG2 THR A 8 6.943 -1.931 -7.709 1.00 24.15 C ATOM 0 H THR A 8 3.964 0.304 -6.078 1.00 52.40 H new ATOM 0 HA THR A 8 4.593 -2.501 -6.439 1.00 14.44 H new ATOM 0 HB THR A 8 6.296 -0.034 -6.943 1.00 22.21 H new ATOM 0 HG1 THR A 8 5.569 -0.307 -9.161 1.00 21.43 H new ATOM 0 HG21 THR A 8 7.522 -1.502 -8.526 1.00 24.15 H new ATOM 0 HG22 THR A 8 7.599 -2.117 -6.858 1.00 24.15 H new ATOM 0 HG23 THR A 8 6.496 -2.870 -8.035 1.00 24.15 H new ATOM 118 N LEU A 9 6.183 -2.910 -4.492 1.00 15.25 N ATOM 119 CA LEU A 9 6.982 -3.146 -3.283 1.00 54.43 C ATOM 120 C LEU A 9 8.487 -3.266 -3.574 1.00 74.14 C ATOM 121 O LEU A 9 8.935 -3.239 -4.727 1.00 61.11 O ATOM 122 CB LEU A 9 6.503 -4.408 -2.552 1.00 23.44 C ATOM 123 CG LEU A 9 5.074 -4.354 -1.988 1.00 50.25 C ATOM 124 CD1 LEU A 9 4.775 -5.621 -1.190 1.00 22.23 C ATOM 125 CD2 LEU A 9 4.876 -3.110 -1.122 1.00 23.13 C ATOM 0 H LEU A 9 5.883 -3.758 -4.973 1.00 15.25 H new ATOM 0 HA LEU A 9 6.837 -2.272 -2.649 1.00 54.43 H new ATOM 0 HB2 LEU A 9 6.570 -5.251 -3.240 1.00 23.44 H new ATOM 0 HB3 LEU A 9 7.190 -4.612 -1.731 1.00 23.44 H new ATOM 0 HG LEU A 9 4.376 -4.295 -2.823 1.00 50.25 H new ATOM 0 HD11 LEU A 9 3.760 -5.571 -0.795 1.00 22.23 H new ATOM 0 HD12 LEU A 9 4.870 -6.491 -1.840 1.00 22.23 H new ATOM 0 HD13 LEU A 9 5.482 -5.706 -0.364 1.00 22.23 H new ATOM 0 HD21 LEU A 9 3.857 -3.095 -0.735 1.00 23.13 H new ATOM 0 HD22 LEU A 9 5.580 -3.130 -0.290 1.00 23.13 H new ATOM 0 HD23 LEU A 9 5.049 -2.217 -1.723 1.00 23.13 H new ATOM 137 N ASN A 10 9.258 -3.401 -2.499 1.00 60.21 N ATOM 138 CA ASN A 10 10.714 -3.525 -2.569 1.00 2.12 C ATOM 139 C ASN A 10 11.127 -4.821 -3.286 1.00 53.21 C ATOM 140 O ASN A 10 12.036 -4.822 -4.117 1.00 14.25 O ATOM 141 CB ASN A 10 11.281 -3.486 -1.143 1.00 4.30 C ATOM 142 CG ASN A 10 12.791 -3.350 -1.084 1.00 3.12 C ATOM 143 OD1 ASN A 10 13.519 -3.861 -1.929 1.00 53.44 O ATOM 144 ND2 ASN A 10 13.273 -2.648 -0.079 1.00 11.54 N ATOM 0 H ASN A 10 8.890 -3.428 -1.548 1.00 60.21 H new ATOM 0 HA ASN A 10 11.119 -2.695 -3.148 1.00 2.12 H new ATOM 0 HB2 ASN A 10 10.830 -2.652 -0.606 1.00 4.30 H new ATOM 0 HB3 ASN A 10 10.988 -4.397 -0.621 1.00 4.30 H new ATOM 0 HD21 ASN A 10 14.280 -2.516 0.014 1.00 11.54 H new ATOM 0 HD22 ASN A 10 12.639 -2.237 0.606 1.00 11.54 H new ATOM 151 N ASP A 11 10.442 -5.913 -2.973 1.00 62.33 N ATOM 152 CA ASP A 11 10.724 -7.213 -3.593 1.00 54.25 C ATOM 153 C ASP A 11 10.295 -7.246 -5.074 1.00 0.12 C ATOM 154 O ASP A 11 10.811 -8.036 -5.866 1.00 13.45 O ATOM 155 CB ASP A 11 10.002 -8.313 -2.819 1.00 3.11 C ATOM 156 CG ASP A 11 8.500 -8.114 -2.841 1.00 10.44 C ATOM 157 OD1 ASP A 11 8.012 -7.202 -2.151 1.00 71.14 O ATOM 158 OD2 ASP A 11 7.812 -8.845 -3.584 1.00 73.51 O ATOM 0 H ASP A 11 9.683 -5.930 -2.292 1.00 62.33 H new ATOM 0 HA ASP A 11 11.801 -7.377 -3.558 1.00 54.25 H new ATOM 0 HB2 ASP A 11 10.248 -9.284 -3.250 1.00 3.11 H new ATOM 0 HB3 ASP A 11 10.353 -8.324 -1.787 1.00 3.11 H new ATOM 163 N GLY A 12 9.347 -6.383 -5.439 1.00 23.22 N ATOM 164 CA GLY A 12 8.860 -6.326 -6.815 1.00 62.43 C ATOM 165 C GLY A 12 7.362 -6.586 -6.942 1.00 3.45 C ATOM 166 O GLY A 12 6.758 -6.249 -7.961 1.00 0.33 O ATOM 0 H GLY A 12 8.904 -5.718 -4.805 1.00 23.22 H new ATOM 0 HA2 GLY A 12 9.087 -5.345 -7.232 1.00 62.43 H new ATOM 0 HA3 GLY A 12 9.400 -7.059 -7.414 1.00 62.43 H new ATOM 170 N ARG A 13 6.758 -7.183 -5.916 1.00 51.10 N ATOM 171 CA ARG A 13 5.313 -7.449 -5.924 1.00 13.44 C ATOM 172 C ARG A 13 4.494 -6.147 -5.947 1.00 2.15 C ATOM 173 O ARG A 13 4.798 -5.199 -5.226 1.00 44.43 O ATOM 174 CB ARG A 13 4.909 -8.283 -4.698 1.00 31.54 C ATOM 175 CG ARG A 13 3.406 -8.534 -4.600 1.00 24.21 C ATOM 176 CD ARG A 13 3.026 -9.268 -3.321 1.00 41.11 C ATOM 177 NE ARG A 13 1.575 -9.419 -3.192 1.00 20.51 N ATOM 178 CZ ARG A 13 0.942 -9.537 -2.057 1.00 0.44 C ATOM 179 NH1 ARG A 13 1.599 -9.609 -0.940 1.00 33.22 N ATOM 180 NH2 ARG A 13 -0.347 -9.604 -2.043 1.00 73.03 N ATOM 0 H ARG A 13 7.240 -7.492 -5.072 1.00 51.10 H new ATOM 0 HA ARG A 13 5.096 -8.009 -6.834 1.00 13.44 H new ATOM 0 HB2 ARG A 13 5.428 -9.241 -4.733 1.00 31.54 H new ATOM 0 HB3 ARG A 13 5.244 -7.772 -3.795 1.00 31.54 H new ATOM 0 HG2 ARG A 13 2.877 -7.582 -4.641 1.00 24.21 H new ATOM 0 HG3 ARG A 13 3.080 -9.117 -5.462 1.00 24.21 H new ATOM 0 HD2 ARG A 13 3.496 -10.251 -3.313 1.00 41.11 H new ATOM 0 HD3 ARG A 13 3.413 -8.723 -2.460 1.00 41.11 H new ATOM 0 HE ARG A 13 1.021 -9.433 -4.048 1.00 20.51 H new ATOM 0 HH11 ARG A 13 2.618 -9.573 -0.945 1.00 33.22 H new ATOM 0 HH12 ARG A 13 1.096 -9.701 -0.057 1.00 33.22 H new ATOM 0 HH21 ARG A 13 -0.869 -9.565 -2.918 1.00 73.03 H new ATOM 0 HH22 ARG A 13 -0.843 -9.696 -1.157 1.00 73.03 H new ATOM 194 N GLU A 14 3.458 -6.106 -6.780 1.00 44.13 N ATOM 195 CA GLU A 14 2.545 -4.959 -6.820 1.00 4.03 C ATOM 196 C GLU A 14 1.161 -5.343 -6.273 1.00 72.03 C ATOM 197 O GLU A 14 0.629 -6.403 -6.602 1.00 3.34 O ATOM 198 CB GLU A 14 2.414 -4.426 -8.253 1.00 31.33 C ATOM 199 CG GLU A 14 3.735 -3.967 -8.862 1.00 24.24 C ATOM 200 CD GLU A 14 3.567 -3.367 -10.247 1.00 33.34 C ATOM 201 OE1 GLU A 14 3.536 -4.128 -11.235 1.00 72.24 O ATOM 202 OE2 GLU A 14 3.452 -2.130 -10.357 1.00 60.53 O ATOM 0 H GLU A 14 3.227 -6.851 -7.437 1.00 44.13 H new ATOM 0 HA GLU A 14 2.962 -4.174 -6.189 1.00 4.03 H new ATOM 0 HB2 GLU A 14 1.986 -5.206 -8.883 1.00 31.33 H new ATOM 0 HB3 GLU A 14 1.713 -3.591 -8.258 1.00 31.33 H new ATOM 0 HG2 GLU A 14 4.196 -3.230 -8.205 1.00 24.24 H new ATOM 0 HG3 GLU A 14 4.418 -4.815 -8.919 1.00 24.24 H new ATOM 209 N ILE A 15 0.592 -4.488 -5.425 1.00 51.42 N ATOM 210 CA ILE A 15 -0.738 -4.734 -4.844 1.00 51.24 C ATOM 211 C ILE A 15 -1.744 -3.656 -5.281 1.00 41.10 C ATOM 212 O ILE A 15 -1.517 -2.465 -5.070 1.00 61.32 O ATOM 213 CB ILE A 15 -0.679 -4.774 -3.294 1.00 23.35 C ATOM 214 CG1 ILE A 15 0.320 -5.845 -2.821 1.00 64.24 C ATOM 215 CG2 ILE A 15 -2.069 -5.035 -2.707 1.00 71.31 C ATOM 216 CD1 ILE A 15 0.487 -5.907 -1.316 1.00 63.20 C ATOM 0 H ILE A 15 1.027 -3.617 -5.121 1.00 51.42 H new ATOM 0 HA ILE A 15 -1.069 -5.705 -5.213 1.00 51.24 H new ATOM 0 HB ILE A 15 -0.336 -3.803 -2.938 1.00 23.35 H new ATOM 0 HG12 ILE A 15 -0.010 -6.820 -3.181 1.00 64.24 H new ATOM 0 HG13 ILE A 15 1.291 -5.649 -3.277 1.00 64.24 H new ATOM 0 HG21 ILE A 15 -2.006 -5.059 -1.619 1.00 71.31 H new ATOM 0 HG22 ILE A 15 -2.749 -4.240 -3.013 1.00 71.31 H new ATOM 0 HG23 ILE A 15 -2.443 -5.992 -3.070 1.00 71.31 H new ATOM 0 HD11 ILE A 15 1.206 -6.685 -1.062 1.00 63.20 H new ATOM 0 HD12 ILE A 15 0.848 -4.946 -0.950 1.00 63.20 H new ATOM 0 HD13 ILE A 15 -0.473 -6.135 -0.852 1.00 63.20 H new ATOM 228 N GLN A 16 -2.847 -4.079 -5.902 1.00 33.34 N ATOM 229 CA GLN A 16 -3.899 -3.150 -6.332 1.00 43.14 C ATOM 230 C GLN A 16 -4.902 -2.867 -5.200 1.00 44.21 C ATOM 231 O GLN A 16 -5.605 -3.767 -4.732 1.00 51.33 O ATOM 232 CB GLN A 16 -4.651 -3.710 -7.547 1.00 53.22 C ATOM 233 CG GLN A 16 -3.757 -4.066 -8.728 1.00 70.25 C ATOM 234 CD GLN A 16 -4.548 -4.481 -9.955 1.00 72.52 C ATOM 235 OE1 GLN A 16 -4.894 -5.644 -10.129 1.00 25.42 O ATOM 236 NE2 GLN A 16 -4.840 -3.532 -10.823 1.00 32.34 N ATOM 0 H GLN A 16 -3.037 -5.057 -6.119 1.00 33.34 H new ATOM 0 HA GLN A 16 -3.410 -2.215 -6.604 1.00 43.14 H new ATOM 0 HB2 GLN A 16 -5.200 -4.600 -7.241 1.00 53.22 H new ATOM 0 HB3 GLN A 16 -5.389 -2.977 -7.873 1.00 53.22 H new ATOM 0 HG2 GLN A 16 -3.131 -3.209 -8.977 1.00 70.25 H new ATOM 0 HG3 GLN A 16 -3.087 -4.877 -8.441 1.00 70.25 H new ATOM 0 HE21 GLN A 16 -4.538 -2.573 -10.651 1.00 32.34 H new ATOM 0 HE22 GLN A 16 -5.367 -3.757 -11.666 1.00 32.34 H new ATOM 245 N ALA A 17 -4.966 -1.612 -4.770 1.00 73.41 N ATOM 246 CA ALA A 17 -5.909 -1.184 -3.732 1.00 50.34 C ATOM 247 C ALA A 17 -7.010 -0.280 -4.311 1.00 5.23 C ATOM 248 O ALA A 17 -6.755 0.537 -5.192 1.00 31.22 O ATOM 249 CB ALA A 17 -5.160 -0.458 -2.617 1.00 12.23 C ATOM 0 H ALA A 17 -4.372 -0.863 -5.126 1.00 73.41 H new ATOM 0 HA ALA A 17 -6.390 -2.073 -3.324 1.00 50.34 H new ATOM 0 HB1 ALA A 17 -5.867 -0.143 -1.849 1.00 12.23 H new ATOM 0 HB2 ALA A 17 -4.422 -1.129 -2.177 1.00 12.23 H new ATOM 0 HB3 ALA A 17 -4.656 0.417 -3.027 1.00 12.23 H new ATOM 255 N VAL A 18 -8.234 -0.428 -3.806 1.00 33.23 N ATOM 256 CA VAL A 18 -9.371 0.395 -4.255 1.00 32.52 C ATOM 257 C VAL A 18 -9.398 1.759 -3.551 1.00 21.51 C ATOM 258 O VAL A 18 -10.155 2.653 -3.933 1.00 41.30 O ATOM 259 CB VAL A 18 -10.722 -0.322 -4.003 1.00 35.33 C ATOM 260 CG1 VAL A 18 -10.839 -1.568 -4.875 1.00 5.14 C ATOM 261 CG2 VAL A 18 -10.882 -0.673 -2.522 1.00 40.11 C ATOM 0 H VAL A 18 -8.470 -1.109 -3.085 1.00 33.23 H new ATOM 0 HA VAL A 18 -9.235 0.548 -5.326 1.00 32.52 H new ATOM 0 HB VAL A 18 -11.528 0.359 -4.276 1.00 35.33 H new ATOM 0 HG11 VAL A 18 -11.794 -2.058 -4.684 1.00 5.14 H new ATOM 0 HG12 VAL A 18 -10.781 -1.284 -5.926 1.00 5.14 H new ATOM 0 HG13 VAL A 18 -10.026 -2.255 -4.640 1.00 5.14 H new ATOM 0 HG21 VAL A 18 -11.837 -1.175 -2.368 1.00 40.11 H new ATOM 0 HG22 VAL A 18 -10.071 -1.333 -2.215 1.00 40.11 H new ATOM 0 HG23 VAL A 18 -10.852 0.239 -1.927 1.00 40.11 H new ATOM 271 N ASP A 19 -8.576 1.903 -2.517 1.00 71.15 N ATOM 272 CA ASP A 19 -8.499 3.140 -1.738 1.00 12.14 C ATOM 273 C ASP A 19 -7.034 3.600 -1.628 1.00 64.15 C ATOM 274 O ASP A 19 -6.114 2.788 -1.760 1.00 12.31 O ATOM 275 CB ASP A 19 -9.104 2.902 -0.345 1.00 4.01 C ATOM 276 CG ASP A 19 -9.518 4.187 0.355 1.00 14.24 C ATOM 277 OD1 ASP A 19 -8.638 4.927 0.834 1.00 14.14 O ATOM 278 OD2 ASP A 19 -10.732 4.465 0.428 1.00 55.14 O ATOM 0 H ASP A 19 -7.945 1.170 -2.194 1.00 71.15 H new ATOM 0 HA ASP A 19 -9.066 3.926 -2.237 1.00 12.14 H new ATOM 0 HB2 ASP A 19 -9.973 2.251 -0.440 1.00 4.01 H new ATOM 0 HB3 ASP A 19 -8.378 2.376 0.275 1.00 4.01 H new ATOM 283 N THR A 20 -6.814 4.886 -1.370 1.00 21.43 N ATOM 284 CA THR A 20 -5.456 5.449 -1.338 1.00 21.55 C ATOM 285 C THR A 20 -4.737 5.140 -0.013 1.00 4.22 C ATOM 286 O THR A 20 -5.353 5.131 1.057 1.00 21.24 O ATOM 287 CB THR A 20 -5.471 6.981 -1.553 1.00 64.52 C ATOM 288 OG1 THR A 20 -6.180 7.630 -0.484 1.00 74.44 O ATOM 289 CG2 THR A 20 -6.120 7.334 -2.890 1.00 14.40 C ATOM 0 H THR A 20 -7.554 5.562 -1.180 1.00 21.43 H new ATOM 0 HA THR A 20 -4.912 4.975 -2.155 1.00 21.55 H new ATOM 0 HB THR A 20 -4.439 7.331 -1.561 1.00 64.52 H new ATOM 0 HG1 THR A 20 -6.180 8.599 -0.632 1.00 74.44 H new ATOM 0 HG21 THR A 20 -6.120 8.416 -3.020 1.00 14.40 H new ATOM 0 HG22 THR A 20 -5.558 6.871 -3.701 1.00 14.40 H new ATOM 0 HG23 THR A 20 -7.146 6.967 -2.904 1.00 14.40 H new ATOM 297 N PRO A 21 -3.411 4.890 -0.065 1.00 22.42 N ATOM 298 CA PRO A 21 -2.629 4.494 1.119 1.00 30.15 C ATOM 299 C PRO A 21 -2.431 5.631 2.142 1.00 42.51 C ATOM 300 O PRO A 21 -2.060 6.754 1.790 1.00 55.33 O ATOM 301 CB PRO A 21 -1.283 4.059 0.523 1.00 72.14 C ATOM 302 CG PRO A 21 -1.167 4.829 -0.749 1.00 40.11 C ATOM 303 CD PRO A 21 -2.572 4.973 -1.278 1.00 32.12 C ATOM 0 HA PRO A 21 -3.139 3.717 1.688 1.00 30.15 H new ATOM 0 HB2 PRO A 21 -0.459 4.285 1.199 1.00 72.14 H new ATOM 0 HB3 PRO A 21 -1.260 2.985 0.339 1.00 72.14 H new ATOM 0 HG2 PRO A 21 -0.714 5.805 -0.574 1.00 40.11 H new ATOM 0 HG3 PRO A 21 -0.532 4.307 -1.465 1.00 40.11 H new ATOM 0 HD2 PRO A 21 -2.710 5.922 -1.796 1.00 32.12 H new ATOM 0 HD3 PRO A 21 -2.816 4.183 -1.989 1.00 32.12 H new ATOM 311 N LYS A 22 -2.696 5.324 3.407 1.00 22.43 N ATOM 312 CA LYS A 22 -2.447 6.249 4.521 1.00 75.53 C ATOM 313 C LYS A 22 -1.180 5.842 5.290 1.00 62.11 C ATOM 314 O LYS A 22 -1.009 4.675 5.638 1.00 30.22 O ATOM 315 CB LYS A 22 -3.651 6.247 5.476 1.00 52.23 C ATOM 316 CG LYS A 22 -3.388 6.947 6.811 1.00 75.34 C ATOM 317 CD LYS A 22 -4.552 6.770 7.782 1.00 12.22 C ATOM 318 CE LYS A 22 -4.199 7.265 9.181 1.00 35.41 C ATOM 319 NZ LYS A 22 -3.027 6.543 9.749 1.00 62.12 N ATOM 0 H LYS A 22 -3.090 4.428 3.695 1.00 22.43 H new ATOM 0 HA LYS A 22 -2.303 7.250 4.115 1.00 75.53 H new ATOM 0 HB2 LYS A 22 -4.493 6.732 4.983 1.00 52.23 H new ATOM 0 HB3 LYS A 22 -3.946 5.216 5.670 1.00 52.23 H new ATOM 0 HG2 LYS A 22 -2.478 6.547 7.258 1.00 75.34 H new ATOM 0 HG3 LYS A 22 -3.218 8.010 6.637 1.00 75.34 H new ATOM 0 HD2 LYS A 22 -5.421 7.314 7.412 1.00 12.22 H new ATOM 0 HD3 LYS A 22 -4.831 5.717 7.828 1.00 12.22 H new ATOM 0 HE2 LYS A 22 -3.984 8.333 9.144 1.00 35.41 H new ATOM 0 HE3 LYS A 22 -5.058 7.135 9.839 1.00 35.41 H new ATOM 0 HZ1 LYS A 22 -3.041 6.620 10.786 1.00 62.12 H new ATOM 0 HZ2 LYS A 22 -3.071 5.541 9.475 1.00 62.12 H new ATOM 0 HZ3 LYS A 22 -2.149 6.964 9.383 1.00 62.12 H new ATOM 333 N TYR A 23 -0.297 6.794 5.563 1.00 0.35 N ATOM 334 CA TYR A 23 0.926 6.503 6.319 1.00 33.11 C ATOM 335 C TYR A 23 0.707 6.672 7.832 1.00 4.41 C ATOM 336 O TYR A 23 0.285 7.734 8.296 1.00 1.33 O ATOM 337 CB TYR A 23 2.072 7.412 5.848 1.00 1.22 C ATOM 338 CG TYR A 23 3.338 7.291 6.683 1.00 44.34 C ATOM 339 CD1 TYR A 23 4.093 6.120 6.685 1.00 21.43 C ATOM 340 CD2 TYR A 23 3.780 8.353 7.469 1.00 34.01 C ATOM 341 CE1 TYR A 23 5.240 6.011 7.448 1.00 35.44 C ATOM 342 CE2 TYR A 23 4.927 8.251 8.233 1.00 35.41 C ATOM 343 CZ TYR A 23 5.654 7.079 8.217 1.00 35.43 C ATOM 344 OH TYR A 23 6.797 6.973 8.980 1.00 35.22 O ATOM 0 H TYR A 23 -0.398 7.768 5.277 1.00 0.35 H new ATOM 0 HA TYR A 23 1.192 5.463 6.132 1.00 33.11 H new ATOM 0 HB2 TYR A 23 2.308 7.174 4.811 1.00 1.22 H new ATOM 0 HB3 TYR A 23 1.733 8.448 5.868 1.00 1.22 H new ATOM 0 HD1 TYR A 23 3.776 5.283 6.080 1.00 21.43 H new ATOM 0 HD2 TYR A 23 3.215 9.274 7.481 1.00 34.01 H new ATOM 0 HE1 TYR A 23 5.810 5.094 7.442 1.00 35.44 H new ATOM 0 HE2 TYR A 23 5.252 9.084 8.839 1.00 35.41 H new ATOM 0 HH TYR A 23 6.949 7.814 9.460 1.00 35.22 H new ATOM 354 N ASP A 24 0.987 5.618 8.600 1.00 65.14 N ATOM 355 CA ASP A 24 0.940 5.701 10.059 1.00 12.44 C ATOM 356 C ASP A 24 2.351 5.920 10.623 1.00 44.23 C ATOM 357 O ASP A 24 3.177 5.009 10.635 1.00 71.00 O ATOM 358 CB ASP A 24 0.322 4.435 10.659 1.00 32.14 C ATOM 359 CG ASP A 24 0.159 4.548 12.164 1.00 72.30 C ATOM 360 OD1 ASP A 24 -0.710 5.323 12.611 1.00 72.11 O ATOM 361 OD2 ASP A 24 0.908 3.882 12.906 1.00 62.35 O ATOM 0 H ASP A 24 1.248 4.701 8.237 1.00 65.14 H new ATOM 0 HA ASP A 24 0.313 6.550 10.332 1.00 12.44 H new ATOM 0 HB2 ASP A 24 -0.650 4.252 10.201 1.00 32.14 H new ATOM 0 HB3 ASP A 24 0.952 3.577 10.425 1.00 32.14 H new ATOM 366 N GLU A 25 2.619 7.135 11.083 1.00 20.14 N ATOM 367 CA GLU A 25 3.956 7.508 11.550 1.00 14.45 C ATOM 368 C GLU A 25 4.322 6.803 12.870 1.00 51.52 C ATOM 369 O GLU A 25 5.502 6.647 13.195 1.00 30.23 O ATOM 370 CB GLU A 25 4.033 9.032 11.705 1.00 32.41 C ATOM 371 CG GLU A 25 5.452 9.571 11.855 1.00 20.23 C ATOM 372 CD GLU A 25 5.504 11.090 11.856 1.00 63.11 C ATOM 373 OE1 GLU A 25 5.127 11.703 10.831 1.00 73.42 O ATOM 374 OE2 GLU A 25 5.918 11.679 12.875 1.00 14.31 O ATOM 0 H GLU A 25 1.929 7.884 11.144 1.00 20.14 H new ATOM 0 HA GLU A 25 4.683 7.181 10.807 1.00 14.45 H new ATOM 0 HB2 GLU A 25 3.568 9.499 10.837 1.00 32.41 H new ATOM 0 HB3 GLU A 25 3.449 9.328 12.577 1.00 32.41 H new ATOM 0 HG2 GLU A 25 5.883 9.196 12.783 1.00 20.23 H new ATOM 0 HG3 GLU A 25 6.069 9.191 11.041 1.00 20.23 H new ATOM 381 N GLU A 26 3.306 6.358 13.607 1.00 33.23 N ATOM 382 CA GLU A 26 3.511 5.699 14.901 1.00 15.44 C ATOM 383 C GLU A 26 4.166 4.316 14.739 1.00 71.01 C ATOM 384 O GLU A 26 5.102 3.971 15.463 1.00 21.40 O ATOM 385 CB GLU A 26 2.173 5.546 15.639 1.00 54.31 C ATOM 386 CG GLU A 26 1.370 6.837 15.759 1.00 53.10 C ATOM 387 CD GLU A 26 2.148 7.972 16.410 1.00 31.31 C ATOM 388 OE1 GLU A 26 2.668 7.782 17.529 1.00 32.24 O ATOM 389 OE2 GLU A 26 2.230 9.066 15.810 1.00 61.21 O ATOM 0 H GLU A 26 2.328 6.441 13.331 1.00 33.23 H new ATOM 0 HA GLU A 26 4.183 6.329 15.483 1.00 15.44 H new ATOM 0 HB2 GLU A 26 1.568 4.803 15.120 1.00 54.31 H new ATOM 0 HB3 GLU A 26 2.366 5.158 16.639 1.00 54.31 H new ATOM 0 HG2 GLU A 26 1.048 7.150 14.766 1.00 53.10 H new ATOM 0 HG3 GLU A 26 0.469 6.643 16.341 1.00 53.10 H new ATOM 396 N SER A 27 3.653 3.525 13.800 1.00 61.20 N ATOM 397 CA SER A 27 4.157 2.160 13.564 1.00 64.12 C ATOM 398 C SER A 27 5.093 2.090 12.346 1.00 61.53 C ATOM 399 O SER A 27 5.960 1.215 12.265 1.00 34.40 O ATOM 400 CB SER A 27 2.985 1.195 13.350 1.00 3.44 C ATOM 401 OG SER A 27 2.265 1.517 12.168 1.00 11.13 O ATOM 0 H SER A 27 2.887 3.800 13.185 1.00 61.20 H new ATOM 0 HA SER A 27 4.727 1.873 14.448 1.00 64.12 H new ATOM 0 HB2 SER A 27 3.359 0.173 13.285 1.00 3.44 H new ATOM 0 HB3 SER A 27 2.316 1.235 14.209 1.00 3.44 H new ATOM 0 HG SER A 27 1.747 2.336 12.313 1.00 11.13 H new ATOM 407 N GLY A 28 4.904 3.002 11.394 1.00 23.50 N ATOM 408 CA GLY A 28 5.719 3.010 10.179 1.00 42.03 C ATOM 409 C GLY A 28 5.116 2.190 9.044 1.00 44.32 C ATOM 410 O GLY A 28 5.757 1.978 8.014 1.00 30.15 O ATOM 0 H GLY A 28 4.200 3.739 11.438 1.00 23.50 H new ATOM 0 HA2 GLY A 28 5.850 4.039 9.845 1.00 42.03 H new ATOM 0 HA3 GLY A 28 6.710 2.621 10.412 1.00 42.03 H new ATOM 414 N PHE A 29 3.880 1.729 9.229 1.00 13.43 N ATOM 415 CA PHE A 29 3.184 0.938 8.208 1.00 63.51 C ATOM 416 C PHE A 29 2.270 1.814 7.332 1.00 31.33 C ATOM 417 O PHE A 29 1.820 2.886 7.749 1.00 1.20 O ATOM 418 CB PHE A 29 2.341 -0.170 8.866 1.00 4.30 C ATOM 419 CG PHE A 29 3.137 -1.168 9.676 1.00 54.02 C ATOM 420 CD1 PHE A 29 4.085 -1.976 9.068 1.00 35.51 C ATOM 421 CD2 PHE A 29 2.927 -1.306 11.041 1.00 54.42 C ATOM 422 CE1 PHE A 29 4.811 -2.894 9.804 1.00 13.13 C ATOM 423 CE2 PHE A 29 3.650 -2.222 11.781 1.00 33.52 C ATOM 424 CZ PHE A 29 4.593 -3.017 11.161 1.00 45.52 C ATOM 0 H PHE A 29 3.337 1.889 10.077 1.00 13.43 H new ATOM 0 HA PHE A 29 3.949 0.492 7.572 1.00 63.51 H new ATOM 0 HB2 PHE A 29 1.597 0.294 9.514 1.00 4.30 H new ATOM 0 HB3 PHE A 29 1.797 -0.705 8.088 1.00 4.30 H new ATOM 0 HD1 PHE A 29 4.259 -1.887 8.006 1.00 35.51 H new ATOM 0 HD2 PHE A 29 2.189 -0.689 11.531 1.00 54.42 H new ATOM 0 HE1 PHE A 29 5.549 -3.515 9.317 1.00 13.13 H new ATOM 0 HE2 PHE A 29 3.478 -2.316 12.843 1.00 33.52 H new ATOM 0 HZ PHE A 29 5.159 -3.734 11.737 1.00 45.52 H new ATOM 434 N TYR A 30 2.004 1.349 6.114 1.00 20.31 N ATOM 435 CA TYR A 30 1.025 1.991 5.227 1.00 62.13 C ATOM 436 C TYR A 30 -0.305 1.225 5.225 1.00 61.11 C ATOM 437 O TYR A 30 -0.332 0.006 5.062 1.00 51.21 O ATOM 438 CB TYR A 30 1.571 2.094 3.794 1.00 20.44 C ATOM 439 CG TYR A 30 2.526 3.258 3.580 1.00 43.11 C ATOM 440 CD1 TYR A 30 3.866 3.169 3.941 1.00 1.51 C ATOM 441 CD2 TYR A 30 2.079 4.447 3.010 1.00 72.30 C ATOM 442 CE1 TYR A 30 4.728 4.234 3.749 1.00 63.23 C ATOM 443 CE2 TYR A 30 2.937 5.511 2.813 1.00 23.13 C ATOM 444 CZ TYR A 30 4.259 5.400 3.180 1.00 53.12 C ATOM 445 OH TYR A 30 5.115 6.465 2.990 1.00 44.35 O ATOM 0 H TYR A 30 2.453 0.526 5.713 1.00 20.31 H new ATOM 0 HA TYR A 30 0.845 2.996 5.608 1.00 62.13 H new ATOM 0 HB2 TYR A 30 2.084 1.165 3.544 1.00 20.44 H new ATOM 0 HB3 TYR A 30 0.734 2.192 3.103 1.00 20.44 H new ATOM 0 HD1 TYR A 30 4.239 2.255 4.378 1.00 1.51 H new ATOM 0 HD2 TYR A 30 1.044 4.539 2.717 1.00 72.30 H new ATOM 0 HE1 TYR A 30 5.764 4.153 4.043 1.00 63.23 H new ATOM 0 HE2 TYR A 30 2.572 6.427 2.373 1.00 23.13 H new ATOM 0 HH TYR A 30 4.627 7.208 2.578 1.00 44.35 H new ATOM 455 N GLU A 31 -1.402 1.957 5.404 1.00 75.32 N ATOM 456 CA GLU A 31 -2.748 1.375 5.424 1.00 14.34 C ATOM 457 C GLU A 31 -3.434 1.551 4.063 1.00 53.13 C ATOM 458 O GLU A 31 -3.649 2.677 3.609 1.00 40.30 O ATOM 459 CB GLU A 31 -3.601 2.062 6.508 1.00 33.40 C ATOM 460 CG GLU A 31 -3.004 1.997 7.911 1.00 31.24 C ATOM 461 CD GLU A 31 -3.810 2.790 8.934 1.00 23.04 C ATOM 462 OE1 GLU A 31 -4.964 2.403 9.223 1.00 1.43 O ATOM 463 OE2 GLU A 31 -3.292 3.796 9.464 1.00 45.25 O ATOM 0 H GLU A 31 -1.387 2.968 5.539 1.00 75.32 H new ATOM 0 HA GLU A 31 -2.656 0.311 5.643 1.00 14.34 H new ATOM 0 HB2 GLU A 31 -3.743 3.107 6.234 1.00 33.40 H new ATOM 0 HB3 GLU A 31 -4.588 1.600 6.524 1.00 33.40 H new ATOM 0 HG2 GLU A 31 -2.947 0.956 8.229 1.00 31.24 H new ATOM 0 HG3 GLU A 31 -1.983 2.379 7.885 1.00 31.24 H new ATOM 470 N PHE A 32 -3.781 0.444 3.415 1.00 75.53 N ATOM 471 CA PHE A 32 -4.463 0.500 2.119 1.00 61.33 C ATOM 472 C PHE A 32 -5.506 -0.619 1.971 1.00 61.24 C ATOM 473 O PHE A 32 -5.305 -1.747 2.428 1.00 72.11 O ATOM 474 CB PHE A 32 -3.445 0.461 0.964 1.00 33.42 C ATOM 475 CG PHE A 32 -2.476 -0.695 1.012 1.00 74.45 C ATOM 476 CD1 PHE A 32 -1.375 -0.662 1.858 1.00 3.43 C ATOM 477 CD2 PHE A 32 -2.659 -1.808 0.202 1.00 14.52 C ATOM 478 CE1 PHE A 32 -0.475 -1.709 1.889 1.00 10.41 C ATOM 479 CE2 PHE A 32 -1.764 -2.858 0.234 1.00 12.43 C ATOM 480 CZ PHE A 32 -0.673 -2.809 1.082 1.00 60.44 C ATOM 0 H PHE A 32 -3.604 -0.499 3.760 1.00 75.53 H new ATOM 0 HA PHE A 32 -4.999 1.448 2.073 1.00 61.33 H new ATOM 0 HB2 PHE A 32 -3.989 0.422 0.020 1.00 33.42 H new ATOM 0 HB3 PHE A 32 -2.878 1.392 0.967 1.00 33.42 H new ATOM 0 HD1 PHE A 32 -1.221 0.193 2.500 1.00 3.43 H new ATOM 0 HD2 PHE A 32 -3.511 -1.852 -0.460 1.00 14.52 H new ATOM 0 HE1 PHE A 32 0.382 -1.666 2.544 1.00 10.41 H new ATOM 0 HE2 PHE A 32 -1.916 -3.717 -0.403 1.00 12.43 H new ATOM 0 HZ PHE A 32 0.024 -3.633 1.112 1.00 60.44 H new ATOM 490 N LYS A 33 -6.627 -0.285 1.334 1.00 51.42 N ATOM 491 CA LYS A 33 -7.749 -1.215 1.168 1.00 50.44 C ATOM 492 C LYS A 33 -7.670 -1.958 -0.175 1.00 23.02 C ATOM 493 O LYS A 33 -7.861 -1.362 -1.236 1.00 0.00 O ATOM 494 CB LYS A 33 -9.070 -0.439 1.262 1.00 4.52 C ATOM 495 CG LYS A 33 -10.319 -1.304 1.133 1.00 32.14 C ATOM 496 CD LYS A 33 -11.600 -0.473 1.189 1.00 31.20 C ATOM 497 CE LYS A 33 -11.749 0.261 2.519 1.00 42.22 C ATOM 498 NZ LYS A 33 -12.996 1.067 2.577 1.00 44.13 N ATOM 0 H LYS A 33 -6.786 0.633 0.919 1.00 51.42 H new ATOM 0 HA LYS A 33 -7.699 -1.960 1.962 1.00 50.44 H new ATOM 0 HB2 LYS A 33 -9.103 0.085 2.217 1.00 4.52 H new ATOM 0 HB3 LYS A 33 -9.087 0.321 0.481 1.00 4.52 H new ATOM 0 HG2 LYS A 33 -10.284 -1.853 0.192 1.00 32.14 H new ATOM 0 HG3 LYS A 33 -10.332 -2.044 1.933 1.00 32.14 H new ATOM 0 HD2 LYS A 33 -11.598 0.251 0.374 1.00 31.20 H new ATOM 0 HD3 LYS A 33 -12.461 -1.124 1.036 1.00 31.20 H new ATOM 0 HE2 LYS A 33 -11.748 -0.463 3.334 1.00 42.22 H new ATOM 0 HE3 LYS A 33 -10.889 0.913 2.671 1.00 42.22 H new ATOM 0 HZ1 LYS A 33 -13.056 1.548 3.497 1.00 44.13 H new ATOM 0 HZ2 LYS A 33 -12.987 1.776 1.816 1.00 44.13 H new ATOM 0 HZ3 LYS A 33 -13.819 0.442 2.459 1.00 44.13 H new ATOM 512 N GLN A 34 -7.396 -3.262 -0.119 1.00 12.10 N ATOM 513 CA GLN A 34 -7.296 -4.096 -1.327 1.00 41.01 C ATOM 514 C GLN A 34 -8.640 -4.201 -2.076 1.00 35.41 C ATOM 515 O GLN A 34 -9.679 -3.750 -1.586 1.00 22.45 O ATOM 516 CB GLN A 34 -6.797 -5.500 -0.959 1.00 30.42 C ATOM 517 CG GLN A 34 -5.417 -5.513 -0.309 1.00 4.01 C ATOM 518 CD GLN A 34 -4.973 -6.908 0.102 1.00 32.34 C ATOM 519 OE1 GLN A 34 -4.330 -7.621 -0.661 1.00 61.31 O ATOM 520 NE2 GLN A 34 -5.315 -7.306 1.312 1.00 61.15 N ATOM 0 H GLN A 34 -7.238 -3.769 0.752 1.00 12.10 H new ATOM 0 HA GLN A 34 -6.583 -3.613 -1.995 1.00 41.01 H new ATOM 0 HB2 GLN A 34 -7.513 -5.963 -0.280 1.00 30.42 H new ATOM 0 HB3 GLN A 34 -6.770 -6.113 -1.860 1.00 30.42 H new ATOM 0 HG2 GLN A 34 -4.689 -5.095 -1.004 1.00 4.01 H new ATOM 0 HG3 GLN A 34 -5.428 -4.867 0.569 1.00 4.01 H new ATOM 0 HE21 GLN A 34 -5.850 -6.687 1.920 1.00 61.15 H new ATOM 0 HE22 GLN A 34 -5.044 -8.233 1.639 1.00 61.15 H new ATOM 529 N LEU A 35 -8.600 -4.830 -3.252 1.00 3.43 N ATOM 530 CA LEU A 35 -9.774 -4.964 -4.132 1.00 33.02 C ATOM 531 C LEU A 35 -11.030 -5.474 -3.397 1.00 74.11 C ATOM 532 O LEU A 35 -12.122 -4.924 -3.558 1.00 73.32 O ATOM 533 CB LEU A 35 -9.436 -5.910 -5.293 1.00 32.34 C ATOM 534 CG LEU A 35 -8.248 -5.476 -6.168 1.00 52.43 C ATOM 535 CD1 LEU A 35 -7.963 -6.514 -7.250 1.00 45.32 C ATOM 536 CD2 LEU A 35 -8.500 -4.100 -6.791 1.00 3.04 C ATOM 0 H LEU A 35 -7.755 -5.263 -3.626 1.00 3.43 H new ATOM 0 HA LEU A 35 -10.010 -3.966 -4.502 1.00 33.02 H new ATOM 0 HB2 LEU A 35 -9.224 -6.898 -4.885 1.00 32.34 H new ATOM 0 HB3 LEU A 35 -10.317 -6.009 -5.928 1.00 32.34 H new ATOM 0 HG LEU A 35 -7.369 -5.401 -5.527 1.00 52.43 H new ATOM 0 HD11 LEU A 35 -7.119 -6.185 -7.856 1.00 45.32 H new ATOM 0 HD12 LEU A 35 -7.724 -7.470 -6.783 1.00 45.32 H new ATOM 0 HD13 LEU A 35 -8.842 -6.629 -7.884 1.00 45.32 H new ATOM 0 HD21 LEU A 35 -7.645 -3.816 -7.405 1.00 3.04 H new ATOM 0 HD22 LEU A 35 -9.395 -4.140 -7.412 1.00 3.04 H new ATOM 0 HD23 LEU A 35 -8.639 -3.363 -6.000 1.00 3.04 H new ATOM 548 N ASP A 36 -10.865 -6.511 -2.578 1.00 2.41 N ATOM 549 CA ASP A 36 -11.990 -7.129 -1.855 1.00 21.42 C ATOM 550 C ASP A 36 -12.388 -6.338 -0.593 1.00 34.41 C ATOM 551 O ASP A 36 -13.120 -6.848 0.260 1.00 11.15 O ATOM 552 CB ASP A 36 -11.617 -8.563 -1.461 1.00 31.24 C ATOM 553 CG ASP A 36 -11.201 -9.394 -2.656 1.00 23.13 C ATOM 554 OD1 ASP A 36 -10.099 -9.161 -3.188 1.00 45.33 O ATOM 555 OD2 ASP A 36 -11.983 -10.267 -3.085 1.00 43.51 O ATOM 0 H ASP A 36 -9.961 -6.947 -2.394 1.00 2.41 H new ATOM 0 HA ASP A 36 -12.849 -7.126 -2.526 1.00 21.42 H new ATOM 0 HB2 ASP A 36 -10.803 -8.539 -0.736 1.00 31.24 H new ATOM 0 HB3 ASP A 36 -12.467 -9.036 -0.970 1.00 31.24 H new ATOM 560 N GLY A 37 -11.922 -5.098 -0.479 1.00 74.25 N ATOM 561 CA GLY A 37 -12.172 -4.310 0.726 1.00 55.32 C ATOM 562 C GLY A 37 -11.275 -4.724 1.890 1.00 2.31 C ATOM 563 O GLY A 37 -11.472 -4.301 3.031 1.00 21.23 O ATOM 0 H GLY A 37 -11.376 -4.621 -1.196 1.00 74.25 H new ATOM 0 HA2 GLY A 37 -12.013 -3.254 0.506 1.00 55.32 H new ATOM 0 HA3 GLY A 37 -13.216 -4.420 1.019 1.00 55.32 H new ATOM 567 N LYS A 38 -10.274 -5.548 1.588 1.00 52.31 N ATOM 568 CA LYS A 38 -9.358 -6.085 2.602 1.00 34.11 C ATOM 569 C LYS A 38 -8.260 -5.077 2.969 1.00 44.34 C ATOM 570 O LYS A 38 -7.324 -4.860 2.198 1.00 64.04 O ATOM 571 CB LYS A 38 -8.709 -7.379 2.091 1.00 3.04 C ATOM 572 CG LYS A 38 -9.697 -8.513 1.843 1.00 41.41 C ATOM 573 CD LYS A 38 -8.997 -9.776 1.344 1.00 54.51 C ATOM 574 CE LYS A 38 -7.914 -10.257 2.309 1.00 43.40 C ATOM 575 NZ LYS A 38 -8.446 -10.503 3.679 1.00 45.24 N ATOM 0 H LYS A 38 -10.072 -5.863 0.639 1.00 52.31 H new ATOM 0 HA LYS A 38 -9.945 -6.290 3.497 1.00 34.11 H new ATOM 0 HB2 LYS A 38 -8.177 -7.165 1.164 1.00 3.04 H new ATOM 0 HB3 LYS A 38 -7.965 -7.711 2.816 1.00 3.04 H new ATOM 0 HG2 LYS A 38 -10.234 -8.735 2.765 1.00 41.41 H new ATOM 0 HG3 LYS A 38 -10.439 -8.195 1.111 1.00 41.41 H new ATOM 0 HD2 LYS A 38 -9.734 -10.567 1.205 1.00 54.51 H new ATOM 0 HD3 LYS A 38 -8.551 -9.581 0.369 1.00 54.51 H new ATOM 0 HE2 LYS A 38 -7.469 -11.175 1.924 1.00 43.40 H new ATOM 0 HE3 LYS A 38 -7.118 -9.514 2.359 1.00 43.40 H new ATOM 0 HZ1 LYS A 38 -7.701 -10.923 4.271 1.00 45.24 H new ATOM 0 HZ2 LYS A 38 -8.755 -9.603 4.098 1.00 45.24 H new ATOM 0 HZ3 LYS A 38 -9.254 -11.155 3.626 1.00 45.24 H new ATOM 589 N GLN A 39 -8.376 -4.460 4.137 1.00 54.23 N ATOM 590 CA GLN A 39 -7.338 -3.550 4.623 1.00 43.14 C ATOM 591 C GLN A 39 -6.101 -4.331 5.095 1.00 11.35 C ATOM 592 O GLN A 39 -6.201 -5.214 5.948 1.00 35.24 O ATOM 593 CB GLN A 39 -7.876 -2.672 5.763 1.00 30.21 C ATOM 594 CG GLN A 39 -6.822 -1.755 6.376 1.00 51.10 C ATOM 595 CD GLN A 39 -7.367 -0.890 7.498 1.00 3.10 C ATOM 596 OE1 GLN A 39 -7.374 -1.282 8.659 1.00 72.43 O ATOM 597 NE2 GLN A 39 -7.829 0.295 7.158 1.00 4.50 N ATOM 0 H GLN A 39 -9.172 -4.569 4.765 1.00 54.23 H new ATOM 0 HA GLN A 39 -7.044 -2.905 3.795 1.00 43.14 H new ATOM 0 HB2 GLN A 39 -8.699 -2.065 5.386 1.00 30.21 H new ATOM 0 HB3 GLN A 39 -8.285 -3.314 6.543 1.00 30.21 H new ATOM 0 HG2 GLN A 39 -6.000 -2.360 6.758 1.00 51.10 H new ATOM 0 HG3 GLN A 39 -6.410 -1.113 5.597 1.00 51.10 H new ATOM 0 HE21 GLN A 39 -7.808 0.590 6.182 1.00 4.50 H new ATOM 0 HE22 GLN A 39 -8.208 0.918 7.871 1.00 4.50 H new ATOM 606 N THR A 40 -4.945 -4.011 4.525 1.00 43.51 N ATOM 607 CA THR A 40 -3.678 -4.626 4.937 1.00 63.01 C ATOM 608 C THR A 40 -2.581 -3.566 5.081 1.00 52.04 C ATOM 609 O THR A 40 -2.690 -2.466 4.531 1.00 60.41 O ATOM 610 CB THR A 40 -3.212 -5.717 3.940 1.00 34.15 C ATOM 611 OG1 THR A 40 -1.996 -6.326 4.403 1.00 43.25 O ATOM 612 CG2 THR A 40 -2.998 -5.139 2.545 1.00 1.31 C ATOM 0 H THR A 40 -4.854 -3.328 3.773 1.00 43.51 H new ATOM 0 HA THR A 40 -3.856 -5.099 5.903 1.00 63.01 H new ATOM 0 HB THR A 40 -3.997 -6.471 3.882 1.00 34.15 H new ATOM 0 HG1 THR A 40 -1.712 -7.015 3.766 1.00 43.25 H new ATOM 0 HG21 THR A 40 -2.672 -5.930 1.870 1.00 1.31 H new ATOM 0 HG22 THR A 40 -3.933 -4.713 2.180 1.00 1.31 H new ATOM 0 HG23 THR A 40 -2.237 -4.360 2.587 1.00 1.31 H new ATOM 620 N ARG A 41 -1.523 -3.894 5.820 1.00 15.25 N ATOM 621 CA ARG A 41 -0.461 -2.926 6.123 1.00 21.32 C ATOM 622 C ARG A 41 0.936 -3.524 5.917 1.00 12.11 C ATOM 623 O ARG A 41 1.174 -4.693 6.227 1.00 23.55 O ATOM 624 CB ARG A 41 -0.601 -2.427 7.567 1.00 0.41 C ATOM 625 CG ARG A 41 -1.885 -1.644 7.828 1.00 60.23 C ATOM 626 CD ARG A 41 -2.033 -1.275 9.299 1.00 21.44 C ATOM 627 NE ARG A 41 -2.135 -2.461 10.144 1.00 74.22 N ATOM 628 CZ ARG A 41 -1.767 -2.514 11.395 1.00 31.32 C ATOM 629 NH1 ARG A 41 -1.270 -1.475 11.985 1.00 21.22 N ATOM 630 NH2 ARG A 41 -1.895 -3.616 12.053 1.00 32.00 N ATOM 0 H ARG A 41 -1.375 -4.820 6.221 1.00 15.25 H new ATOM 0 HA ARG A 41 -0.572 -2.092 5.431 1.00 21.32 H new ATOM 0 HB2 ARG A 41 -0.565 -3.282 8.242 1.00 0.41 H new ATOM 0 HB3 ARG A 41 0.254 -1.795 7.807 1.00 0.41 H new ATOM 0 HG2 ARG A 41 -1.887 -0.737 7.224 1.00 60.23 H new ATOM 0 HG3 ARG A 41 -2.743 -2.238 7.514 1.00 60.23 H new ATOM 0 HD2 ARG A 41 -1.177 -0.677 9.612 1.00 21.44 H new ATOM 0 HD3 ARG A 41 -2.920 -0.656 9.432 1.00 21.44 H new ATOM 0 HE ARG A 41 -2.521 -3.308 9.727 1.00 74.22 H new ATOM 0 HH11 ARG A 41 -1.162 -0.600 11.472 1.00 21.22 H new ATOM 0 HH12 ARG A 41 -0.987 -1.531 12.963 1.00 21.22 H new ATOM 0 HH21 ARG A 41 -2.282 -4.441 11.595 1.00 32.00 H new ATOM 0 HH22 ARG A 41 -1.609 -3.662 13.031 1.00 32.00 H new ATOM 644 N ILE A 42 1.854 -2.711 5.399 1.00 64.40 N ATOM 645 CA ILE A 42 3.249 -3.127 5.210 1.00 34.52 C ATOM 646 C ILE A 42 4.204 -1.963 5.543 1.00 13.44 C ATOM 647 O ILE A 42 3.824 -0.795 5.437 1.00 43.23 O ATOM 648 CB ILE A 42 3.489 -3.634 3.762 1.00 23.11 C ATOM 649 CG1 ILE A 42 4.854 -4.336 3.651 1.00 42.03 C ATOM 650 CG2 ILE A 42 3.380 -2.486 2.755 1.00 44.22 C ATOM 651 CD1 ILE A 42 5.090 -5.011 2.315 1.00 34.44 C ATOM 0 H ILE A 42 1.659 -1.755 5.100 1.00 64.40 H new ATOM 0 HA ILE A 42 3.454 -3.953 5.892 1.00 34.52 H new ATOM 0 HB ILE A 42 2.713 -4.362 3.524 1.00 23.11 H new ATOM 0 HG12 ILE A 42 5.643 -3.604 3.822 1.00 42.03 H new ATOM 0 HG13 ILE A 42 4.934 -5.081 4.443 1.00 42.03 H new ATOM 0 HG21 ILE A 42 3.552 -2.867 1.748 1.00 44.22 H new ATOM 0 HG22 ILE A 42 2.384 -2.046 2.811 1.00 44.22 H new ATOM 0 HG23 ILE A 42 4.126 -1.726 2.988 1.00 44.22 H new ATOM 0 HD11 ILE A 42 6.073 -5.483 2.314 1.00 34.44 H new ATOM 0 HD12 ILE A 42 4.324 -5.768 2.149 1.00 34.44 H new ATOM 0 HD13 ILE A 42 5.044 -4.268 1.519 1.00 34.44 H new ATOM 663 N ASN A 43 5.432 -2.281 5.960 1.00 35.05 N ATOM 664 CA ASN A 43 6.371 -1.265 6.463 1.00 53.54 C ATOM 665 C ASN A 43 6.774 -0.237 5.383 1.00 3.22 C ATOM 666 O ASN A 43 6.773 -0.532 4.184 1.00 65.12 O ATOM 667 CB ASN A 43 7.620 -1.937 7.040 1.00 65.21 C ATOM 668 CG ASN A 43 8.453 -0.989 7.887 1.00 43.35 C ATOM 669 OD1 ASN A 43 7.925 -0.112 8.562 1.00 14.33 O ATOM 670 ND2 ASN A 43 9.757 -1.143 7.844 1.00 1.35 N ATOM 0 H ASN A 43 5.803 -3.231 5.961 1.00 35.05 H new ATOM 0 HA ASN A 43 5.852 -0.716 7.249 1.00 53.54 H new ATOM 0 HB2 ASN A 43 7.321 -2.793 7.646 1.00 65.21 H new ATOM 0 HB3 ASN A 43 8.231 -2.322 6.224 1.00 65.21 H new ATOM 0 HD21 ASN A 43 10.362 -0.523 8.382 1.00 1.35 H new ATOM 0 HD22 ASN A 43 10.165 -1.883 7.272 1.00 1.35 H new ATOM 677 N LYS A 44 7.145 0.964 5.831 1.00 13.23 N ATOM 678 CA LYS A 44 7.455 2.088 4.932 1.00 11.01 C ATOM 679 C LYS A 44 8.715 1.858 4.073 1.00 72.42 C ATOM 680 O LYS A 44 8.952 2.587 3.107 1.00 34.11 O ATOM 681 CB LYS A 44 7.610 3.382 5.746 1.00 34.34 C ATOM 682 CG LYS A 44 8.802 3.381 6.701 1.00 73.24 C ATOM 683 CD LYS A 44 8.903 4.691 7.479 1.00 64.12 C ATOM 684 CE LYS A 44 10.165 4.749 8.334 1.00 22.03 C ATOM 685 NZ LYS A 44 11.400 4.741 7.506 1.00 11.12 N ATOM 0 H LYS A 44 7.240 1.189 6.821 1.00 13.23 H new ATOM 0 HA LYS A 44 6.617 2.171 4.241 1.00 11.01 H new ATOM 0 HB2 LYS A 44 7.711 4.221 5.058 1.00 34.34 H new ATOM 0 HB3 LYS A 44 6.699 3.548 6.320 1.00 34.34 H new ATOM 0 HG2 LYS A 44 8.708 2.549 7.399 1.00 73.24 H new ATOM 0 HG3 LYS A 44 9.721 3.221 6.136 1.00 73.24 H new ATOM 0 HD2 LYS A 44 8.898 5.529 6.782 1.00 64.12 H new ATOM 0 HD3 LYS A 44 8.027 4.803 8.117 1.00 64.12 H new ATOM 0 HE2 LYS A 44 10.146 5.650 8.948 1.00 22.03 H new ATOM 0 HE3 LYS A 44 10.180 3.899 9.016 1.00 22.03 H new ATOM 0 HZ1 LYS A 44 12.213 5.017 8.093 1.00 11.12 H new ATOM 0 HZ2 LYS A 44 11.556 3.786 7.125 1.00 11.12 H new ATOM 0 HZ3 LYS A 44 11.296 5.414 6.720 1.00 11.12 H new ATOM 699 N ASP A 45 9.535 0.870 4.427 1.00 74.22 N ATOM 700 CA ASP A 45 10.753 0.575 3.661 1.00 34.13 C ATOM 701 C ASP A 45 10.462 -0.355 2.471 1.00 43.13 C ATOM 702 O ASP A 45 11.314 -0.558 1.599 1.00 54.40 O ATOM 703 CB ASP A 45 11.831 -0.037 4.570 1.00 12.43 C ATOM 704 CG ASP A 45 11.437 -1.373 5.188 1.00 44.42 C ATOM 705 OD1 ASP A 45 10.242 -1.719 5.182 1.00 34.44 O ATOM 706 OD2 ASP A 45 12.335 -2.077 5.696 1.00 74.41 O ATOM 0 H ASP A 45 9.384 0.262 5.232 1.00 74.22 H new ATOM 0 HA ASP A 45 11.126 1.518 3.262 1.00 34.13 H new ATOM 0 HB2 ASP A 45 12.745 -0.172 3.992 1.00 12.43 H new ATOM 0 HB3 ASP A 45 12.060 0.668 5.369 1.00 12.43 H new ATOM 711 N GLN A 46 9.258 -0.922 2.445 1.00 22.11 N ATOM 712 CA GLN A 46 8.863 -1.845 1.379 1.00 63.22 C ATOM 713 C GLN A 46 8.201 -1.120 0.200 1.00 40.35 C ATOM 714 O GLN A 46 8.260 -1.594 -0.930 1.00 3.24 O ATOM 715 CB GLN A 46 7.913 -2.911 1.928 1.00 51.11 C ATOM 716 CG GLN A 46 8.489 -3.694 3.100 1.00 73.45 C ATOM 717 CD GLN A 46 9.792 -4.399 2.764 1.00 52.45 C ATOM 718 OE1 GLN A 46 10.027 -4.818 1.634 1.00 12.20 O ATOM 719 NE2 GLN A 46 10.657 -4.521 3.744 1.00 20.03 N ATOM 0 H GLN A 46 8.538 -0.760 3.149 1.00 22.11 H new ATOM 0 HA GLN A 46 9.773 -2.317 1.009 1.00 63.22 H new ATOM 0 HB2 GLN A 46 6.985 -2.432 2.242 1.00 51.11 H new ATOM 0 HB3 GLN A 46 7.658 -3.606 1.128 1.00 51.11 H new ATOM 0 HG2 GLN A 46 8.656 -3.015 3.936 1.00 73.45 H new ATOM 0 HG3 GLN A 46 7.758 -4.432 3.430 1.00 73.45 H new ATOM 0 HE21 GLN A 46 10.431 -4.162 4.672 1.00 20.03 H new ATOM 0 HE22 GLN A 46 11.555 -4.975 3.578 1.00 20.03 H new ATOM 728 N VAL A 47 7.568 0.020 0.458 1.00 12.23 N ATOM 729 CA VAL A 47 6.904 0.769 -0.612 1.00 22.13 C ATOM 730 C VAL A 47 7.927 1.404 -1.577 1.00 63.23 C ATOM 731 O VAL A 47 8.673 2.316 -1.217 1.00 4.51 O ATOM 732 CB VAL A 47 5.952 1.858 -0.040 1.00 25.31 C ATOM 733 CG1 VAL A 47 6.689 2.797 0.912 1.00 62.50 C ATOM 734 CG2 VAL A 47 5.281 2.644 -1.168 1.00 1.41 C ATOM 0 H VAL A 47 7.499 0.444 1.383 1.00 12.23 H new ATOM 0 HA VAL A 47 6.304 0.054 -1.175 1.00 22.13 H new ATOM 0 HB VAL A 47 5.175 1.350 0.531 1.00 25.31 H new ATOM 0 HG11 VAL A 47 5.995 3.546 1.294 1.00 62.50 H new ATOM 0 HG12 VAL A 47 7.098 2.224 1.744 1.00 62.50 H new ATOM 0 HG13 VAL A 47 7.500 3.292 0.379 1.00 62.50 H new ATOM 0 HG21 VAL A 47 4.620 3.399 -0.742 1.00 1.41 H new ATOM 0 HG22 VAL A 47 6.044 3.130 -1.776 1.00 1.41 H new ATOM 0 HG23 VAL A 47 4.700 1.963 -1.790 1.00 1.41 H new ATOM 744 N ARG A 48 7.961 0.894 -2.805 1.00 14.24 N ATOM 745 CA ARG A 48 8.851 1.412 -3.849 1.00 63.51 C ATOM 746 C ARG A 48 8.240 2.643 -4.543 1.00 71.14 C ATOM 747 O ARG A 48 8.792 3.742 -4.483 1.00 62.13 O ATOM 748 CB ARG A 48 9.148 0.306 -4.877 1.00 65.52 C ATOM 749 CG ARG A 48 10.127 0.716 -5.972 1.00 52.04 C ATOM 750 CD ARG A 48 10.342 -0.401 -6.991 1.00 31.40 C ATOM 751 NE ARG A 48 10.890 -1.617 -6.384 1.00 41.10 N ATOM 752 CZ ARG A 48 12.052 -2.132 -6.695 1.00 30.32 C ATOM 753 NH1 ARG A 48 12.850 -1.527 -7.514 1.00 74.14 N ATOM 754 NH2 ARG A 48 12.438 -3.239 -6.156 1.00 44.13 N ATOM 0 H ARG A 48 7.377 0.114 -3.107 1.00 14.24 H new ATOM 0 HA ARG A 48 9.784 1.725 -3.381 1.00 63.51 H new ATOM 0 HB2 ARG A 48 9.548 -0.562 -4.354 1.00 65.52 H new ATOM 0 HB3 ARG A 48 8.212 -0.005 -5.340 1.00 65.52 H new ATOM 0 HG2 ARG A 48 9.752 1.604 -6.481 1.00 52.04 H new ATOM 0 HG3 ARG A 48 11.082 0.986 -5.522 1.00 52.04 H new ATOM 0 HD2 ARG A 48 9.393 -0.636 -7.474 1.00 31.40 H new ATOM 0 HD3 ARG A 48 11.019 -0.052 -7.771 1.00 31.40 H new ATOM 0 HE ARG A 48 10.331 -2.091 -5.675 1.00 41.10 H new ATOM 0 HH11 ARG A 48 12.577 -0.635 -7.927 1.00 74.14 H new ATOM 0 HH12 ARG A 48 13.753 -1.942 -7.746 1.00 74.14 H new ATOM 0 HH21 ARG A 48 11.837 -3.716 -5.485 1.00 44.13 H new ATOM 0 HH22 ARG A 48 13.345 -3.637 -6.401 1.00 44.13 H new ATOM 768 N THR A 49 7.095 2.447 -5.203 1.00 2.21 N ATOM 769 CA THR A 49 6.418 3.526 -5.944 1.00 11.11 C ATOM 770 C THR A 49 4.889 3.457 -5.791 1.00 33.32 C ATOM 771 O THR A 49 4.285 2.384 -5.884 1.00 74.50 O ATOM 772 CB THR A 49 6.750 3.481 -7.459 1.00 64.45 C ATOM 773 OG1 THR A 49 6.397 2.199 -7.992 1.00 35.33 O ATOM 774 CG2 THR A 49 8.230 3.755 -7.722 1.00 3.00 C ATOM 0 H THR A 49 6.613 1.549 -5.242 1.00 2.21 H new ATOM 0 HA THR A 49 6.788 4.456 -5.512 1.00 11.11 H new ATOM 0 HB THR A 49 6.171 4.263 -7.951 1.00 64.45 H new ATOM 0 HG1 THR A 49 6.606 2.174 -8.949 1.00 35.33 H new ATOM 0 HG21 THR A 49 8.423 3.715 -8.794 1.00 3.00 H new ATOM 0 HG22 THR A 49 8.490 4.744 -7.344 1.00 3.00 H new ATOM 0 HG23 THR A 49 8.835 3.002 -7.216 1.00 3.00 H new ATOM 782 N VAL A 50 4.273 4.613 -5.556 1.00 24.15 N ATOM 783 CA VAL A 50 2.814 4.724 -5.435 1.00 42.10 C ATOM 784 C VAL A 50 2.195 5.348 -6.701 1.00 51.52 C ATOM 785 O VAL A 50 2.590 6.439 -7.117 1.00 55.41 O ATOM 786 CB VAL A 50 2.431 5.585 -4.201 1.00 64.43 C ATOM 787 CG1 VAL A 50 0.916 5.727 -4.073 1.00 62.22 C ATOM 788 CG2 VAL A 50 3.028 4.998 -2.923 1.00 73.31 C ATOM 0 H VAL A 50 4.766 5.499 -5.444 1.00 24.15 H new ATOM 0 HA VAL A 50 2.420 3.715 -5.311 1.00 42.10 H new ATOM 0 HB VAL A 50 2.849 6.581 -4.349 1.00 64.43 H new ATOM 0 HG11 VAL A 50 0.680 6.335 -3.200 1.00 62.22 H new ATOM 0 HG12 VAL A 50 0.519 6.207 -4.967 1.00 62.22 H new ATOM 0 HG13 VAL A 50 0.466 4.740 -3.960 1.00 62.22 H new ATOM 0 HG21 VAL A 50 2.746 5.618 -2.072 1.00 73.31 H new ATOM 0 HG22 VAL A 50 2.650 3.986 -2.776 1.00 73.31 H new ATOM 0 HG23 VAL A 50 4.114 4.970 -3.008 1.00 73.31 H new ATOM 798 N LYS A 51 1.236 4.647 -7.314 1.00 10.22 N ATOM 799 CA LYS A 51 0.545 5.142 -8.522 1.00 65.22 C ATOM 800 C LYS A 51 -0.947 4.767 -8.514 1.00 63.31 C ATOM 801 O LYS A 51 -1.318 3.690 -8.052 1.00 71.10 O ATOM 802 CB LYS A 51 1.196 4.565 -9.792 1.00 0.35 C ATOM 803 CG LYS A 51 2.633 5.020 -10.035 1.00 1.04 C ATOM 804 CD LYS A 51 3.204 4.399 -11.309 1.00 31.33 C ATOM 805 CE LYS A 51 4.617 4.887 -11.603 1.00 5.32 C ATOM 806 NZ LYS A 51 5.168 4.265 -12.836 1.00 43.02 N ATOM 0 H LYS A 51 0.916 3.732 -6.997 1.00 10.22 H new ATOM 0 HA LYS A 51 0.635 6.228 -8.520 1.00 65.22 H new ATOM 0 HB2 LYS A 51 1.179 3.477 -9.730 1.00 0.35 H new ATOM 0 HB3 LYS A 51 0.590 4.845 -10.654 1.00 0.35 H new ATOM 0 HG2 LYS A 51 2.665 6.107 -10.112 1.00 1.04 H new ATOM 0 HG3 LYS A 51 3.254 4.743 -9.183 1.00 1.04 H new ATOM 0 HD2 LYS A 51 3.209 3.313 -11.211 1.00 31.33 H new ATOM 0 HD3 LYS A 51 2.555 4.640 -12.151 1.00 31.33 H new ATOM 0 HE2 LYS A 51 4.612 5.971 -11.713 1.00 5.32 H new ATOM 0 HE3 LYS A 51 5.265 4.656 -10.758 1.00 5.32 H new ATOM 0 HZ1 LYS A 51 6.131 4.621 -13.004 1.00 43.02 H new ATOM 0 HZ2 LYS A 51 5.196 3.232 -12.721 1.00 43.02 H new ATOM 0 HZ3 LYS A 51 4.563 4.507 -13.647 1.00 43.02 H new ATOM 820 N ASP A 52 -1.796 5.653 -9.032 1.00 53.21 N ATOM 821 CA ASP A 52 -3.231 5.362 -9.164 1.00 41.51 C ATOM 822 C ASP A 52 -3.540 4.624 -10.481 1.00 2.42 C ATOM 823 O ASP A 52 -2.946 4.906 -11.520 1.00 44.32 O ATOM 824 CB ASP A 52 -4.054 6.654 -9.090 1.00 42.31 C ATOM 825 CG ASP A 52 -3.986 7.306 -7.720 1.00 53.10 C ATOM 826 OD1 ASP A 52 -4.563 6.751 -6.765 1.00 25.34 O ATOM 827 OD2 ASP A 52 -3.358 8.380 -7.589 1.00 60.44 O ATOM 0 H ASP A 52 -1.521 6.576 -9.367 1.00 53.21 H new ATOM 0 HA ASP A 52 -3.508 4.712 -8.334 1.00 41.51 H new ATOM 0 HB2 ASP A 52 -3.692 7.356 -9.842 1.00 42.31 H new ATOM 0 HB3 ASP A 52 -5.093 6.434 -9.333 1.00 42.31 H new