USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 Single : A 8 SER OG : rot 180:sc= 0.141 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.531 X(o=-0.53,f=-0.3) USER MOD Single : A 14 HIS : no HD1:sc= -0.379 X(o=-0.38,f=-0.0056) USER MOD Single : A 15 GLN : amide:sc= -0.158 K(o=-0.16,f=-0.81) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -17.869 0.655 -2.120 1.00 0.00 N ATOM 93 CA ASP A 7 -16.578 1.202 -2.502 1.00 0.00 C ATOM 94 C ASP A 7 -16.791 2.460 -3.345 1.00 0.00 C ATOM 95 O ASP A 7 -16.066 3.443 -3.195 1.00 0.00 O ATOM 96 CB ASP A 7 -15.782 0.201 -3.341 1.00 0.00 C ATOM 97 CG ASP A 7 -16.611 -0.615 -4.335 1.00 0.00 C ATOM 98 OD1 ASP A 7 -17.106 0.004 -5.302 1.00 0.00 O ATOM 99 OD2 ASP A 7 -16.730 -1.837 -4.106 1.00 0.00 O ATOM 0 HA ASP A 7 -16.025 1.429 -1.590 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.012 0.742 -3.891 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.269 -0.487 -2.669 1.00 0.00 H new ATOM 103 N SER A 8 -17.790 2.391 -4.214 1.00 0.00 N ATOM 104 CA SER A 8 -18.107 3.513 -5.080 1.00 0.00 C ATOM 105 C SER A 8 -18.480 4.735 -4.239 1.00 0.00 C ATOM 106 O SER A 8 -19.409 4.679 -3.435 1.00 0.00 O ATOM 107 CB SER A 8 -19.246 3.162 -6.040 1.00 0.00 C ATOM 108 OG SER A 8 -19.660 1.805 -5.904 1.00 0.00 O ATOM 0 H SER A 8 -18.390 1.575 -4.336 1.00 0.00 H new ATOM 0 HA SER A 8 -17.224 3.746 -5.675 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.094 3.820 -5.852 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.924 3.342 -7.066 1.00 0.00 H new ATOM 0 HG SER A 8 -20.389 1.621 -6.532 1.00 0.00 H new ATOM 113 N GLY A 9 -17.736 5.810 -4.454 1.00 0.00 N ATOM 114 CA GLY A 9 -17.976 7.044 -3.725 1.00 0.00 C ATOM 115 C GLY A 9 -16.714 7.504 -2.994 1.00 0.00 C ATOM 116 O GLY A 9 -16.696 8.578 -2.395 1.00 0.00 O ATOM 0 H GLY A 9 -16.967 5.852 -5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.304 7.821 -4.416 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.782 6.895 -3.007 1.00 0.00 H new ATOM 120 N TYR A 10 -15.688 6.667 -3.065 1.00 0.00 N ATOM 121 CA TYR A 10 -14.426 6.974 -2.417 1.00 0.00 C ATOM 122 C TYR A 10 -13.304 6.078 -2.948 1.00 0.00 C ATOM 123 O TYR A 10 -12.164 6.519 -3.088 1.00 0.00 O ATOM 124 CB TYR A 10 -14.633 6.684 -0.929 1.00 0.00 C ATOM 125 CG TYR A 10 -15.914 5.908 -0.619 1.00 0.00 C ATOM 126 CD1 TYR A 10 -16.021 4.580 -0.984 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.962 6.533 0.024 1.00 0.00 C ATOM 128 CE1 TYR A 10 -17.226 3.849 -0.693 1.00 0.00 C ATOM 129 CE2 TYR A 10 -18.168 5.800 0.315 1.00 0.00 C ATOM 130 CZ TYR A 10 -18.240 4.496 -0.057 1.00 0.00 C ATOM 131 OH TYR A 10 -19.378 3.803 0.218 1.00 0.00 O ATOM 0 H TYR A 10 -15.707 5.776 -3.562 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.141 8.009 -2.605 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.779 6.118 -0.557 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.651 7.628 -0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.201 4.090 -1.488 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.879 7.571 0.309 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.323 2.810 -0.973 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.996 6.277 0.818 1.00 0.00 H new ATOM 0 HH TYR A 10 -20.016 4.390 0.675 1.00 0.00 H new ATOM 140 N GLU A 11 -13.668 4.835 -3.229 1.00 0.00 N ATOM 141 CA GLU A 11 -12.707 3.872 -3.741 1.00 0.00 C ATOM 142 C GLU A 11 -12.085 4.384 -5.042 1.00 0.00 C ATOM 143 O GLU A 11 -10.895 4.691 -5.085 1.00 0.00 O ATOM 144 CB GLU A 11 -13.360 2.503 -3.947 1.00 0.00 C ATOM 145 CG GLU A 11 -12.304 1.401 -4.040 1.00 0.00 C ATOM 146 CD GLU A 11 -12.776 0.128 -3.333 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.260 0.261 -2.189 1.00 0.00 O ATOM 148 OE2 GLU A 11 -12.639 -0.948 -3.953 1.00 0.00 O ATOM 0 H GLU A 11 -14.614 4.473 -3.112 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.913 3.752 -3.004 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -14.039 2.292 -3.121 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.959 2.515 -4.857 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.092 1.183 -5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.372 1.746 -3.592 1.00 0.00 H new ATOM 153 N VAL A 12 -12.918 4.460 -6.069 1.00 0.00 N ATOM 154 CA VAL A 12 -12.463 4.929 -7.368 1.00 0.00 C ATOM 155 C VAL A 12 -11.794 6.295 -7.204 1.00 0.00 C ATOM 156 O VAL A 12 -10.918 6.658 -7.988 1.00 0.00 O ATOM 157 CB VAL A 12 -13.632 4.949 -8.355 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.661 6.013 -7.964 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.137 5.165 -9.786 1.00 0.00 C ATOM 0 H VAL A 12 -13.905 4.205 -6.029 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.718 4.249 -7.782 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.123 3.977 -8.314 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.482 6.007 -8.681 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.048 5.796 -6.968 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.187 6.995 -7.964 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.988 5.175 -10.468 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.610 6.117 -9.849 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.460 4.357 -10.063 1.00 0.00 H new ATOM 169 N HIS A 13 -12.231 7.015 -6.182 1.00 0.00 N ATOM 170 CA HIS A 13 -11.684 8.333 -5.907 1.00 0.00 C ATOM 171 C HIS A 13 -10.335 8.192 -5.201 1.00 0.00 C ATOM 172 O HIS A 13 -9.294 8.513 -5.775 1.00 0.00 O ATOM 173 CB HIS A 13 -12.682 9.180 -5.115 1.00 0.00 C ATOM 174 CG HIS A 13 -13.333 10.278 -5.922 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.498 10.909 -5.525 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.968 10.851 -7.104 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.813 11.819 -6.436 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.863 11.780 -7.414 1.00 0.00 N ATOM 0 H HIS A 13 -12.958 6.711 -5.534 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.510 8.862 -6.844 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.459 8.528 -4.715 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.169 9.625 -4.263 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.098 10.592 -7.689 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.670 12.475 -6.409 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.844 12.368 -8.247 1.00 0.00 H new ATOM 186 N HIS A 14 -10.395 7.712 -3.969 1.00 0.00 N ATOM 187 CA HIS A 14 -9.190 7.524 -3.178 1.00 0.00 C ATOM 188 C HIS A 14 -7.977 7.430 -4.105 1.00 0.00 C ATOM 189 O HIS A 14 -7.026 8.199 -3.971 1.00 0.00 O ATOM 190 CB HIS A 14 -9.328 6.310 -2.258 1.00 0.00 C ATOM 191 CG HIS A 14 -8.417 6.346 -1.052 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.545 5.471 0.012 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.364 7.161 -0.756 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.608 5.755 0.903 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.876 6.803 0.425 1.00 0.00 N ATOM 0 H HIS A 14 -11.260 7.447 -3.498 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.040 8.385 -2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.361 6.240 -1.918 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.119 5.407 -2.831 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.991 7.962 -1.377 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.451 5.247 1.843 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.084 7.239 0.898 1.00 0.00 H new ATOM 203 N GLN A 15 -8.051 6.483 -5.028 1.00 0.00 N ATOM 204 CA GLN A 15 -6.970 6.278 -5.979 1.00 0.00 C ATOM 205 C GLN A 15 -6.502 7.619 -6.547 1.00 0.00 C ATOM 206 O GLN A 15 -5.412 7.712 -7.110 1.00 0.00 O ATOM 207 CB GLN A 15 -7.399 5.328 -7.100 1.00 0.00 C ATOM 208 CG GLN A 15 -6.219 4.994 -8.015 1.00 0.00 C ATOM 209 CD GLN A 15 -5.529 3.702 -7.571 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.362 3.684 -7.212 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.311 2.628 -7.613 1.00 0.00 N ATOM 0 H GLN A 15 -8.842 5.849 -5.138 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.134 5.815 -5.455 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.802 4.411 -6.670 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.198 5.785 -7.683 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.569 4.889 -9.042 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.502 5.815 -8.005 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.279 2.714 -7.924 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.943 1.718 -7.335 1.00 0.00 H new ATOM 218 N LYS A 16 -7.348 8.625 -6.378 1.00 0.00 N ATOM 219 CA LYS A 16 -7.034 9.956 -6.867 1.00 0.00 C ATOM 220 C LYS A 16 -5.544 10.235 -6.657 1.00 0.00 C ATOM 221 O LYS A 16 -4.839 10.596 -7.597 1.00 0.00 O ATOM 222 CB LYS A 16 -7.951 10.996 -6.217 1.00 0.00 C ATOM 223 CG LYS A 16 -7.811 12.355 -6.905 1.00 0.00 C ATOM 224 CD LYS A 16 -7.466 12.189 -8.385 1.00 0.00 C ATOM 225 CE LYS A 16 -8.637 11.573 -9.155 1.00 0.00 C ATOM 226 NZ LYS A 16 -8.832 12.271 -10.445 1.00 0.00 N ATOM 0 H LYS A 16 -8.250 8.545 -5.909 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.223 10.022 -7.938 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.986 10.660 -6.274 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.705 11.093 -5.159 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.741 12.914 -6.806 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.034 12.938 -6.410 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.214 13.159 -8.814 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.585 11.556 -8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.447 10.514 -9.332 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.547 11.638 -8.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.630 11.841 -10.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.034 13.276 -10.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.969 12.187 -11.019 1.00 0.00 H new ATOM 236 N LEU A 17 -5.111 10.054 -5.418 1.00 0.00 N ATOM 237 CA LEU A 17 -3.718 10.280 -5.072 1.00 0.00 C ATOM 238 C LEU A 17 -3.009 8.934 -4.920 1.00 0.00 C ATOM 239 O LEU A 17 -1.994 8.685 -5.572 1.00 0.00 O ATOM 240 CB LEU A 17 -3.611 11.176 -3.837 1.00 0.00 C ATOM 241 CG LEU A 17 -2.360 12.052 -3.748 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.638 13.326 -2.950 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.178 11.265 -3.177 1.00 0.00 C ATOM 0 H LEU A 17 -5.700 9.753 -4.641 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.210 10.818 -5.872 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.487 11.824 -3.806 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.651 10.544 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.086 12.358 -4.758 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.732 13.930 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.429 13.896 -3.438 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.951 13.062 -1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.302 11.911 -3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.427 10.909 -2.177 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.962 10.413 -3.822 1.00 0.00 H new ATOM 254 N VAL A 18 -3.570 8.100 -4.058 1.00 0.00 N ATOM 255 CA VAL A 18 -3.004 6.785 -3.812 1.00 0.00 C ATOM 256 C VAL A 18 -2.163 6.362 -5.017 1.00 0.00 C ATOM 257 O VAL A 18 -1.044 5.876 -4.859 1.00 0.00 O ATOM 258 CB VAL A 18 -4.119 5.790 -3.481 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.832 5.062 -2.165 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.481 6.485 -3.438 1.00 0.00 C ATOM 0 H VAL A 18 -4.411 8.309 -3.521 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.341 6.810 -2.947 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.149 5.045 -4.276 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.640 4.361 -1.953 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.891 4.518 -2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.761 5.788 -1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.255 5.755 -3.201 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.469 7.262 -2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.691 6.934 -4.409 1.00 0.00 H new ATOM 270 N PHE A 19 -2.735 6.563 -6.196 1.00 0.00 N ATOM 271 CA PHE A 19 -2.050 6.209 -7.428 1.00 0.00 C ATOM 272 C PHE A 19 -0.650 6.825 -7.475 1.00 0.00 C ATOM 273 O PHE A 19 0.344 6.108 -7.576 1.00 0.00 O ATOM 274 CB PHE A 19 -2.883 6.775 -8.580 1.00 0.00 C ATOM 275 CG PHE A 19 -2.777 5.973 -9.879 1.00 0.00 C ATOM 276 CD1 PHE A 19 -1.599 5.936 -10.560 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.857 5.298 -10.351 1.00 0.00 C ATOM 278 CE1 PHE A 19 -1.501 5.191 -11.764 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.758 4.553 -11.556 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.582 4.515 -12.238 1.00 0.00 C ATOM 0 H PHE A 19 -3.663 6.966 -6.324 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.943 5.126 -7.496 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.928 6.814 -8.274 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.569 7.801 -8.772 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.740 6.473 -10.185 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.791 5.328 -9.810 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.567 5.161 -12.305 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.617 4.016 -11.931 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.507 3.949 -13.155 1.00 0.00 H new ATOM 289 N PHE A 20 -0.619 8.148 -7.401 1.00 0.00 N ATOM 290 CA PHE A 20 0.643 8.867 -7.434 1.00 0.00 C ATOM 291 C PHE A 20 1.683 8.193 -6.537 1.00 0.00 C ATOM 292 O PHE A 20 2.806 7.933 -6.969 1.00 0.00 O ATOM 293 CB PHE A 20 0.368 10.277 -6.905 1.00 0.00 C ATOM 294 CG PHE A 20 1.293 11.349 -7.482 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.593 11.053 -7.752 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.817 12.600 -7.724 1.00 0.00 C ATOM 297 CE1 PHE A 20 3.452 12.049 -8.288 1.00 0.00 C ATOM 298 CE2 PHE A 20 1.676 13.596 -8.259 1.00 0.00 C ATOM 299 CZ PHE A 20 2.975 13.301 -8.529 1.00 0.00 C ATOM 0 H PHE A 20 -1.446 8.739 -7.318 1.00 0.00 H new ATOM 0 HA PHE A 20 1.035 8.882 -8.451 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.665 10.543 -7.130 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.467 10.272 -5.819 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.972 10.060 -7.559 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.215 12.836 -7.509 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.483 11.813 -8.504 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.297 14.589 -8.452 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.628 14.059 -8.934 1.00 0.00 H new ATOM 308 N ALA A 21 1.273 7.929 -5.305 1.00 0.00 N ATOM 309 CA ALA A 21 2.156 7.291 -4.344 1.00 0.00 C ATOM 310 C ALA A 21 2.317 5.814 -4.710 1.00 0.00 C ATOM 311 O ALA A 21 3.385 5.236 -4.514 1.00 0.00 O ATOM 312 CB ALA A 21 1.598 7.484 -2.932 1.00 0.00 C ATOM 0 H ALA A 21 0.341 8.145 -4.951 1.00 0.00 H new ATOM 0 HA ALA A 21 3.146 7.747 -4.369 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.260 7.005 -2.211 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.529 8.549 -2.710 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.607 7.035 -2.868 1.00 0.00 H new ATOM 318 N GLU A 22 1.242 5.246 -5.233 1.00 0.00 N ATOM 319 CA GLU A 22 1.252 3.848 -5.628 1.00 0.00 C ATOM 320 C GLU A 22 2.335 3.600 -6.678 1.00 0.00 C ATOM 321 O GLU A 22 2.832 2.482 -6.812 1.00 0.00 O ATOM 322 CB GLU A 22 -0.123 3.415 -6.145 1.00 0.00 C ATOM 323 CG GLU A 22 -0.576 2.116 -5.476 1.00 0.00 C ATOM 324 CD GLU A 22 0.595 1.143 -5.316 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.864 0.413 -6.294 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.195 1.153 -4.219 1.00 0.00 O ATOM 0 H GLU A 22 0.357 5.728 -5.393 1.00 0.00 H new ATOM 0 HA GLU A 22 1.481 3.244 -4.750 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.852 4.201 -5.951 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.082 3.277 -7.225 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.006 2.337 -4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.361 1.651 -6.072 1.00 0.00 H new ATOM 331 N ASP A 23 2.670 4.660 -7.398 1.00 0.00 N ATOM 332 CA ASP A 23 3.687 4.571 -8.432 1.00 0.00 C ATOM 333 C ASP A 23 5.066 4.791 -7.807 1.00 0.00 C ATOM 334 O ASP A 23 6.003 4.044 -8.084 1.00 0.00 O ATOM 335 CB ASP A 23 3.478 5.644 -9.504 1.00 0.00 C ATOM 336 CG ASP A 23 3.592 5.149 -10.947 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.103 4.028 -11.202 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.167 5.902 -11.762 1.00 0.00 O ATOM 0 H ASP A 23 2.255 5.585 -7.286 1.00 0.00 H new ATOM 0 HA ASP A 23 3.616 3.584 -8.889 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.492 6.087 -9.365 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.209 6.438 -9.349 1.00 0.00 H new ATOM 342 N VAL A 24 5.145 5.819 -6.975 1.00 0.00 N ATOM 343 CA VAL A 24 6.395 6.146 -6.308 1.00 0.00 C ATOM 344 C VAL A 24 6.425 5.474 -4.933 1.00 0.00 C ATOM 345 O VAL A 24 7.134 4.489 -4.734 1.00 0.00 O ATOM 346 CB VAL A 24 6.568 7.664 -6.235 1.00 0.00 C ATOM 347 CG1 VAL A 24 7.643 8.141 -7.214 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.239 8.380 -6.489 1.00 0.00 C ATOM 0 H VAL A 24 4.365 6.436 -6.747 1.00 0.00 H new ATOM 0 HA VAL A 24 7.243 5.763 -6.876 1.00 0.00 H new ATOM 0 HB VAL A 24 6.897 7.916 -5.227 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.746 9.224 -7.142 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.594 7.669 -6.968 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.356 7.871 -8.230 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.390 9.458 -6.431 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.868 8.118 -7.480 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.512 8.075 -5.737 1.00 0.00 H new ATOM 358 N GLY A 25 5.645 6.035 -4.020 1.00 0.00 N ATOM 359 CA GLY A 25 5.573 5.503 -2.670 1.00 0.00 C ATOM 360 C GLY A 25 5.579 3.973 -2.683 1.00 0.00 C ATOM 361 O GLY A 25 6.007 3.343 -1.717 1.00 0.00 O ATOM 0 H GLY A 25 5.058 6.852 -4.189 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.417 5.869 -2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.668 5.863 -2.181 1.00 0.00 H new ATOM 365 N SER A 26 5.100 3.420 -3.788 1.00 0.00 N ATOM 366 CA SER A 26 5.045 1.976 -3.938 1.00 0.00 C ATOM 367 C SER A 26 6.241 1.330 -3.236 1.00 0.00 C ATOM 368 O SER A 26 6.067 0.480 -2.363 1.00 0.00 O ATOM 369 CB SER A 26 5.018 1.577 -5.416 1.00 0.00 C ATOM 370 OG SER A 26 6.232 0.948 -5.820 1.00 0.00 O ATOM 0 H SER A 26 4.747 3.946 -4.587 1.00 0.00 H new ATOM 0 HA SER A 26 4.125 1.619 -3.475 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.182 0.900 -5.594 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.847 2.463 -6.028 1.00 0.00 H new ATOM 0 HG SER A 26 6.176 0.707 -6.768 1.00 0.00 H new