USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 13 CYS SG : rot 130:sc= -0.165 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.54 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.65! C(o=-9.3!,f=-11!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -3.96 X(o=-9.3,f=-9.4!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.132) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.0176 X(o=-0.018,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.034 -0.139 -5.635 1.00 0.00 N ATOM 82 CA LYS A 9 -10.396 1.074 -5.138 1.00 0.00 C ATOM 83 C LYS A 9 -9.801 1.885 -6.284 1.00 0.00 C ATOM 84 O LYS A 9 -8.875 1.449 -6.969 1.00 0.00 O ATOM 85 CB LYS A 9 -9.304 0.722 -4.126 1.00 0.00 C ATOM 86 CG LYS A 9 -9.814 0.585 -2.702 1.00 0.00 C ATOM 87 CD LYS A 9 -8.904 -0.298 -1.866 1.00 0.00 C ATOM 88 CE LYS A 9 -9.487 -0.549 -0.483 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.789 -1.660 0.220 1.00 0.00 N ATOM 0 HA LYS A 9 -11.157 1.680 -4.646 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.831 -0.214 -4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.533 1.492 -4.154 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.886 1.571 -2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.820 0.165 -2.714 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.750 -1.249 -2.375 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.926 0.174 -1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.413 0.361 0.113 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.547 -0.786 -0.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.216 -1.799 1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.881 -2.534 -0.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.782 -1.423 0.329 1.00 0.00 H new ATOM 103 N PRO A 10 -10.341 3.093 -6.499 1.00 0.00 N ATOM 104 CA PRO A 10 -9.876 3.991 -7.561 1.00 0.00 C ATOM 105 C PRO A 10 -8.488 4.554 -7.278 1.00 0.00 C ATOM 106 O PRO A 10 -7.980 5.387 -8.028 1.00 0.00 O ATOM 107 CB PRO A 10 -10.919 5.112 -7.559 1.00 0.00 C ATOM 108 CG PRO A 10 -11.475 5.110 -6.177 1.00 0.00 C ATOM 109 CD PRO A 10 -11.447 3.677 -5.722 1.00 0.00 C ATOM 0 HA PRO A 10 -9.784 3.477 -8.518 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.467 6.074 -7.802 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.698 4.929 -8.299 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.881 5.741 -5.516 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.491 5.504 -6.165 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.269 3.600 -4.649 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.391 3.172 -5.926 1.00 0.00 H new ATOM 117 N TYR A 11 -7.879 4.094 -6.191 1.00 0.00 N ATOM 118 CA TYR A 11 -6.549 4.553 -5.808 1.00 0.00 C ATOM 119 C TYR A 11 -5.645 3.375 -5.458 1.00 0.00 C ATOM 120 O TYR A 11 -5.811 2.738 -4.418 1.00 0.00 O ATOM 121 CB TYR A 11 -6.640 5.511 -4.618 1.00 0.00 C ATOM 122 CG TYR A 11 -7.544 6.698 -4.864 1.00 0.00 C ATOM 123 CD1 TYR A 11 -8.910 6.618 -4.624 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.031 7.900 -5.337 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.739 7.700 -4.849 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.853 8.987 -5.563 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.206 8.882 -5.317 1.00 0.00 C ATOM 128 OH TYR A 11 -10.028 9.963 -5.541 1.00 0.00 O ATOM 0 H TYR A 11 -8.285 3.404 -5.559 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.116 5.080 -6.658 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.002 4.963 -3.748 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.640 5.871 -4.375 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.331 5.694 -4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.972 7.986 -5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.799 7.620 -4.659 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.438 9.914 -5.930 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.495 10.717 -5.869 1.00 0.00 H new ATOM 138 N SER A 12 -4.688 3.092 -6.335 1.00 0.00 N ATOM 139 CA SER A 12 -3.758 1.988 -6.123 1.00 0.00 C ATOM 140 C SER A 12 -2.316 2.447 -6.318 1.00 0.00 C ATOM 141 O SER A 12 -2.044 3.364 -7.095 1.00 0.00 O ATOM 142 CB SER A 12 -4.073 0.837 -7.080 1.00 0.00 C ATOM 143 OG SER A 12 -5.470 0.701 -7.272 1.00 0.00 O ATOM 0 H SER A 12 -4.536 3.612 -7.199 1.00 0.00 H new ATOM 0 HA SER A 12 -3.874 1.640 -5.097 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.587 1.014 -8.039 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.665 -0.092 -6.683 1.00 0.00 H new ATOM 0 HG SER A 12 -5.645 -0.040 -7.889 1.00 0.00 H new ATOM 149 N CYS A 13 -1.396 1.804 -5.608 1.00 0.00 N ATOM 150 CA CYS A 13 0.019 2.144 -5.701 1.00 0.00 C ATOM 151 C CYS A 13 0.658 1.485 -6.920 1.00 0.00 C ATOM 152 O CYS A 13 0.139 0.504 -7.451 1.00 0.00 O ATOM 153 CB CYS A 13 0.753 1.713 -4.430 1.00 0.00 C ATOM 154 SG CYS A 13 2.566 1.868 -4.530 1.00 0.00 S ATOM 0 H CYS A 13 -1.605 1.044 -4.961 1.00 0.00 H new ATOM 0 HA CYS A 13 0.101 3.225 -5.810 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.393 2.313 -3.594 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.499 0.676 -4.210 1.00 0.00 H new ATOM 0 HG CYS A 13 3.005 2.511 -3.489 1.00 0.00 H new ATOM 159 N ASN A 14 1.788 2.030 -7.357 1.00 0.00 N ATOM 160 CA ASN A 14 2.499 1.495 -8.512 1.00 0.00 C ATOM 161 C ASN A 14 3.911 1.064 -8.131 1.00 0.00 C ATOM 162 O ASN A 14 4.435 0.084 -8.659 1.00 0.00 O ATOM 163 CB ASN A 14 2.557 2.539 -9.630 1.00 0.00 C ATOM 164 CG ASN A 14 1.242 3.275 -9.802 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.214 2.669 -10.104 1.00 0.00 O ATOM 166 ND2 ASN A 14 1.270 4.589 -9.610 1.00 0.00 N ATOM 0 H ASN A 14 2.231 2.842 -6.928 1.00 0.00 H new ATOM 0 HA ASN A 14 1.955 0.620 -8.868 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.347 3.258 -9.412 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.822 2.050 -10.567 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.416 5.138 -9.712 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.145 5.049 -9.361 1.00 0.00 H new ATOM 173 N GLU A 15 4.522 1.802 -7.209 1.00 0.00 N ATOM 174 CA GLU A 15 5.874 1.496 -6.757 1.00 0.00 C ATOM 175 C GLU A 15 5.954 0.074 -6.208 1.00 0.00 C ATOM 176 O GLU A 15 6.520 -0.817 -6.842 1.00 0.00 O ATOM 177 CB GLU A 15 6.316 2.494 -5.685 1.00 0.00 C ATOM 178 CG GLU A 15 6.077 3.945 -6.070 1.00 0.00 C ATOM 179 CD GLU A 15 7.301 4.593 -6.689 1.00 0.00 C ATOM 180 OE1 GLU A 15 8.156 5.094 -5.929 1.00 0.00 O ATOM 181 OE2 GLU A 15 7.402 4.598 -7.933 1.00 0.00 O ATOM 0 H GLU A 15 4.102 2.616 -6.761 1.00 0.00 H new ATOM 0 HA GLU A 15 6.543 1.575 -7.614 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.783 2.280 -4.759 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.377 2.351 -5.482 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.247 3.998 -6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.781 4.508 -5.185 1.00 0.00 H new ATOM 188 N CYS A 16 5.385 -0.130 -5.025 1.00 0.00 N ATOM 189 CA CYS A 16 5.392 -1.441 -4.388 1.00 0.00 C ATOM 190 C CYS A 16 4.063 -2.159 -4.605 1.00 0.00 C ATOM 191 O CYS A 16 3.953 -3.364 -4.385 1.00 0.00 O ATOM 192 CB CYS A 16 5.670 -1.302 -2.890 1.00 0.00 C ATOM 193 SG CYS A 16 4.290 -0.584 -1.941 1.00 0.00 S ATOM 0 H CYS A 16 4.913 0.597 -4.488 1.00 0.00 H new ATOM 0 HA CYS A 16 6.184 -2.034 -4.845 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.905 -2.285 -2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.554 -0.680 -2.752 1.00 0.00 H new ATOM 0 HG CYS A 16 4.620 -0.508 -0.686 1.00 0.00 H new ATOM 198 N GLY A 17 3.056 -1.408 -5.040 1.00 0.00 N ATOM 199 CA GLY A 17 1.748 -1.989 -5.281 1.00 0.00 C ATOM 200 C GLY A 17 0.865 -1.959 -4.049 1.00 0.00 C ATOM 201 O GLY A 17 1.257 -2.431 -2.982 1.00 0.00 O ATOM 0 H GLY A 17 3.122 -0.408 -5.230 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.257 -1.448 -6.090 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.867 -3.020 -5.614 1.00 0.00 H new ATOM 205 N LYS A 18 -0.332 -1.400 -4.194 1.00 0.00 N ATOM 206 CA LYS A 18 -1.274 -1.308 -3.085 1.00 0.00 C ATOM 207 C LYS A 18 -2.609 -0.736 -3.552 1.00 0.00 C ATOM 208 O LYS A 18 -2.749 -0.319 -4.701 1.00 0.00 O ATOM 209 CB LYS A 18 -0.696 -0.437 -1.968 1.00 0.00 C ATOM 210 CG LYS A 18 -1.472 -0.524 -0.666 1.00 0.00 C ATOM 211 CD LYS A 18 -0.569 -0.310 0.537 1.00 0.00 C ATOM 212 CE LYS A 18 -1.356 -0.346 1.839 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.982 -1.678 2.071 1.00 0.00 N ATOM 0 H LYS A 18 -0.673 -1.004 -5.070 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.444 -2.314 -2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.337 -0.733 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.677 0.601 -2.301 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.266 0.223 -0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.953 -1.500 -0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.202 -1.080 0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.060 0.649 0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.694 -0.106 2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.131 0.421 1.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.379 -1.713 3.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.742 -1.830 1.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.263 -2.422 1.966 1.00 0.00 H new ATOM 227 N ALA A 19 -3.586 -0.717 -2.651 1.00 0.00 N ATOM 228 CA ALA A 19 -4.908 -0.192 -2.970 1.00 0.00 C ATOM 229 C ALA A 19 -5.415 0.728 -1.864 1.00 0.00 C ATOM 230 O ALA A 19 -5.011 0.606 -0.707 1.00 0.00 O ATOM 231 CB ALA A 19 -5.888 -1.333 -3.199 1.00 0.00 C ATOM 0 H ALA A 19 -3.487 -1.059 -1.695 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.828 0.393 -3.886 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.871 -0.926 -3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.541 -1.950 -4.028 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.955 -1.941 -2.297 1.00 0.00 H new ATOM 237 N PHE A 20 -6.301 1.650 -2.227 1.00 0.00 N ATOM 238 CA PHE A 20 -6.861 2.592 -1.265 1.00 0.00 C ATOM 239 C PHE A 20 -8.195 3.145 -1.759 1.00 0.00 C ATOM 240 O PHE A 20 -8.392 3.345 -2.958 1.00 0.00 O ATOM 241 CB PHE A 20 -5.881 3.741 -1.014 1.00 0.00 C ATOM 242 CG PHE A 20 -4.576 3.297 -0.419 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.428 3.184 0.954 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.497 2.990 -1.232 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.228 2.776 1.505 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.294 2.581 -0.688 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.160 2.473 0.683 1.00 0.00 C ATOM 0 H PHE A 20 -6.646 1.765 -3.180 1.00 0.00 H new ATOM 0 HA PHE A 20 -7.032 2.059 -0.330 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.686 4.254 -1.956 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.347 4.466 -0.347 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.260 3.418 1.601 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.597 3.071 -2.304 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.125 2.694 2.577 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.460 2.346 -1.333 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.222 2.152 1.111 1.00 0.00 H new ATOM 257 N THR A 21 -9.109 3.390 -0.826 1.00 0.00 N ATOM 258 CA THR A 21 -10.425 3.918 -1.164 1.00 0.00 C ATOM 259 C THR A 21 -10.364 5.418 -1.426 1.00 0.00 C ATOM 260 O THR A 21 -10.986 5.921 -2.363 1.00 0.00 O ATOM 261 CB THR A 21 -11.445 3.644 -0.044 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.540 2.236 0.200 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.815 4.193 -0.413 1.00 0.00 C ATOM 0 H THR A 21 -8.962 3.231 0.171 1.00 0.00 H new ATOM 0 HA THR A 21 -10.748 3.407 -2.071 1.00 0.00 H new ATOM 0 HB THR A 21 -11.101 4.146 0.860 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.190 2.071 0.915 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.519 3.987 0.394 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.746 5.270 -0.568 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.164 3.716 -1.329 1.00 0.00 H new ATOM 271 N PHE A 22 -9.612 6.130 -0.593 1.00 0.00 N ATOM 272 CA PHE A 22 -9.471 7.575 -0.735 1.00 0.00 C ATOM 273 C PHE A 22 -8.094 7.935 -1.283 1.00 0.00 C ATOM 274 O PHE A 22 -7.169 7.124 -1.253 1.00 0.00 O ATOM 275 CB PHE A 22 -9.693 8.264 0.613 1.00 0.00 C ATOM 276 CG PHE A 22 -11.128 8.623 0.874 1.00 0.00 C ATOM 277 CD1 PHE A 22 -11.667 9.794 0.367 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.938 7.788 1.627 1.00 0.00 C ATOM 279 CE1 PHE A 22 -12.987 10.127 0.605 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.259 8.115 1.868 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.784 9.287 1.358 1.00 0.00 C ATOM 0 H PHE A 22 -9.091 5.730 0.187 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.225 7.922 -1.441 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.340 7.609 1.409 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.087 9.169 0.653 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.048 10.455 -0.222 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.533 6.872 2.030 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.395 11.043 0.203 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.881 7.455 2.455 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.815 9.546 1.548 1.00 0.00 H new ATOM 291 N LYS A 23 -7.966 9.159 -1.784 1.00 0.00 N ATOM 292 CA LYS A 23 -6.702 9.630 -2.340 1.00 0.00 C ATOM 293 C LYS A 23 -5.666 9.832 -1.239 1.00 0.00 C ATOM 294 O LYS A 23 -4.604 9.210 -1.252 1.00 0.00 O ATOM 295 CB LYS A 23 -6.914 10.940 -3.102 1.00 0.00 C ATOM 296 CG LYS A 23 -5.626 11.696 -3.382 1.00 0.00 C ATOM 297 CD LYS A 23 -5.832 12.782 -4.425 1.00 0.00 C ATOM 298 CE LYS A 23 -5.588 12.258 -5.831 1.00 0.00 C ATOM 299 NZ LYS A 23 -6.295 13.073 -6.857 1.00 0.00 N ATOM 0 H LYS A 23 -8.722 9.843 -1.817 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.331 8.872 -3.029 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.412 10.724 -4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.584 11.580 -2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.257 12.142 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.862 10.999 -3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.848 13.170 -4.352 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.157 13.614 -4.224 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.518 12.261 -6.039 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.923 11.223 -5.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.103 12.684 -7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.318 13.050 -6.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.958 14.056 -6.813 1.00 0.00 H new ATOM 313 N SER A 24 -5.982 10.705 -0.287 1.00 0.00 N ATOM 314 CA SER A 24 -5.077 10.990 0.820 1.00 0.00 C ATOM 315 C SER A 24 -4.438 9.707 1.343 1.00 0.00 C ATOM 316 O SER A 24 -3.237 9.664 1.608 1.00 0.00 O ATOM 317 CB SER A 24 -5.827 11.697 1.950 1.00 0.00 C ATOM 318 OG SER A 24 -6.406 12.909 1.498 1.00 0.00 O ATOM 0 H SER A 24 -6.858 11.227 -0.261 1.00 0.00 H new ATOM 0 HA SER A 24 -4.287 11.645 0.452 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.606 11.041 2.340 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.142 11.902 2.773 1.00 0.00 H new ATOM 0 HG SER A 24 -6.881 13.341 2.239 1.00 0.00 H new ATOM 324 N GLN A 25 -5.250 8.665 1.489 1.00 0.00 N ATOM 325 CA GLN A 25 -4.764 7.382 1.981 1.00 0.00 C ATOM 326 C GLN A 25 -3.642 6.849 1.097 1.00 0.00 C ATOM 327 O GLN A 25 -2.685 6.247 1.585 1.00 0.00 O ATOM 328 CB GLN A 25 -5.908 6.368 2.040 1.00 0.00 C ATOM 329 CG GLN A 25 -6.637 6.350 3.374 1.00 0.00 C ATOM 330 CD GLN A 25 -6.036 5.362 4.354 1.00 0.00 C ATOM 331 OE1 GLN A 25 -5.447 5.751 5.362 1.00 0.00 O ATOM 332 NE2 GLN A 25 -6.183 4.075 4.062 1.00 0.00 N ATOM 0 H GLN A 25 -6.247 8.684 1.274 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.369 7.533 2.986 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.622 6.592 1.248 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.511 5.373 1.839 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.613 7.349 3.810 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.685 6.099 3.208 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.679 3.798 3.215 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.800 3.364 4.685 1.00 0.00 H new ATOM 341 N LEU A 26 -3.765 7.074 -0.207 1.00 0.00 N ATOM 342 CA LEU A 26 -2.761 6.616 -1.161 1.00 0.00 C ATOM 343 C LEU A 26 -1.510 7.487 -1.094 1.00 0.00 C ATOM 344 O LEU A 26 -0.399 7.013 -1.336 1.00 0.00 O ATOM 345 CB LEU A 26 -3.332 6.632 -2.579 1.00 0.00 C ATOM 346 CG LEU A 26 -2.329 6.395 -3.709 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.628 5.058 -3.529 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.025 6.456 -5.061 1.00 0.00 C ATOM 0 H LEU A 26 -4.550 7.571 -0.628 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.485 5.595 -0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.110 5.871 -2.645 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.814 7.595 -2.744 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.578 7.184 -3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.918 4.907 -4.342 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.096 5.051 -2.577 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.366 4.256 -3.538 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.296 6.285 -5.853 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.798 5.689 -5.107 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.480 7.438 -5.192 1.00 0.00 H new ATOM 360 N ILE A 27 -1.698 8.759 -0.762 1.00 0.00 N ATOM 361 CA ILE A 27 -0.584 9.694 -0.660 1.00 0.00 C ATOM 362 C ILE A 27 0.288 9.381 0.552 1.00 0.00 C ATOM 363 O ILE A 27 1.508 9.536 0.508 1.00 0.00 O ATOM 364 CB ILE A 27 -1.078 11.149 -0.559 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.234 11.387 -1.534 1.00 0.00 C ATOM 366 CG2 ILE A 27 0.063 12.116 -0.837 1.00 0.00 C ATOM 367 CD1 ILE A 27 -1.904 11.019 -2.963 1.00 0.00 C ATOM 0 H ILE A 27 -2.611 9.166 -0.559 1.00 0.00 H new ATOM 0 HA ILE A 27 0.007 9.581 -1.569 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.439 11.325 0.454 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.098 10.808 -1.209 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.521 12.438 -1.495 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.302 13.140 -0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.858 11.960 -0.108 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.451 11.942 -1.840 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.769 11.214 -3.598 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.060 11.616 -3.307 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.646 9.961 -3.016 1.00 0.00 H new ATOM 379 N VAL A 28 -0.347 8.937 1.632 1.00 0.00 N ATOM 380 CA VAL A 28 0.370 8.598 2.855 1.00 0.00 C ATOM 381 C VAL A 28 1.263 7.379 2.649 1.00 0.00 C ATOM 382 O VAL A 28 2.399 7.341 3.124 1.00 0.00 O ATOM 383 CB VAL A 28 -0.601 8.318 4.017 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.161 8.152 5.323 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.632 9.431 4.129 1.00 0.00 C ATOM 0 H VAL A 28 -1.357 8.804 1.685 1.00 0.00 H new ATOM 0 HA VAL A 28 0.988 9.460 3.108 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.127 7.386 3.811 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.542 7.955 6.132 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.856 7.317 5.235 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.716 9.065 5.539 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.310 9.217 4.955 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.126 10.379 4.311 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.200 9.496 3.201 1.00 0.00 H new ATOM 395 N HIS A 29 0.743 6.385 1.936 1.00 0.00 N ATOM 396 CA HIS A 29 1.493 5.164 1.666 1.00 0.00 C ATOM 397 C HIS A 29 2.518 5.390 0.558 1.00 0.00 C ATOM 398 O HIS A 29 3.572 4.755 0.533 1.00 0.00 O ATOM 399 CB HIS A 29 0.543 4.032 1.274 1.00 0.00 C ATOM 400 CG HIS A 29 1.190 2.967 0.444 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.800 1.856 0.987 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.319 2.847 -0.898 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.278 1.099 0.015 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.998 1.678 -1.139 1.00 0.00 N ATOM 0 H HIS A 29 -0.195 6.401 1.535 1.00 0.00 H new ATOM 0 HA HIS A 29 2.023 4.884 2.576 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.137 3.579 2.179 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.299 4.450 0.722 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.956 3.541 -1.641 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.807 0.166 0.142 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.246 1.316 -2.060 1.00 0.00 H new ATOM 412 N LYS A 30 2.200 6.299 -0.358 1.00 0.00 N ATOM 413 CA LYS A 30 3.092 6.611 -1.469 1.00 0.00 C ATOM 414 C LYS A 30 4.325 7.365 -0.982 1.00 0.00 C ATOM 415 O LYS A 30 5.412 7.224 -1.541 1.00 0.00 O ATOM 416 CB LYS A 30 2.356 7.441 -2.523 1.00 0.00 C ATOM 417 CG LYS A 30 1.615 6.603 -3.550 1.00 0.00 C ATOM 418 CD LYS A 30 1.465 7.342 -4.869 1.00 0.00 C ATOM 419 CE LYS A 30 0.829 6.459 -5.933 1.00 0.00 C ATOM 420 NZ LYS A 30 0.604 7.200 -7.205 1.00 0.00 N ATOM 0 H LYS A 30 1.331 6.833 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 30 3.416 5.672 -1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.646 8.100 -2.023 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.075 8.079 -3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.152 5.669 -3.714 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.630 6.341 -3.165 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.854 8.233 -4.721 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.443 7.680 -5.212 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.471 5.599 -6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.121 6.073 -5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.170 6.565 -7.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.029 8.007 -7.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.514 7.547 -7.570 1.00 0.00 H new ATOM 434 N GLY A 31 4.149 8.165 0.065 1.00 0.00 N ATOM 435 CA GLY A 31 5.256 8.928 0.611 1.00 0.00 C ATOM 436 C GLY A 31 6.449 8.057 0.951 1.00 0.00 C ATOM 437 O GLY A 31 7.591 8.514 0.916 1.00 0.00 O ATOM 0 H GLY A 31 3.259 8.298 0.545 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.559 9.689 -0.109 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.925 9.452 1.508 1.00 0.00 H new ATOM 441 N VAL A 32 6.184 6.797 1.284 1.00 0.00 N ATOM 442 CA VAL A 32 7.244 5.859 1.633 1.00 0.00 C ATOM 443 C VAL A 32 8.211 5.665 0.470 1.00 0.00 C ATOM 444 O VAL A 32 9.383 5.347 0.670 1.00 0.00 O ATOM 445 CB VAL A 32 6.670 4.490 2.043 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.574 4.661 3.084 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.147 3.745 0.824 1.00 0.00 C ATOM 0 H VAL A 32 5.244 6.403 1.319 1.00 0.00 H new ATOM 0 HA VAL A 32 7.780 6.288 2.480 1.00 0.00 H new ATOM 0 HB VAL A 32 7.470 3.898 2.487 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.180 3.683 3.362 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.984 5.151 3.967 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.771 5.271 2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.745 2.780 1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.360 4.331 0.349 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.961 3.590 0.116 1.00 0.00 H new ATOM 457 N HIS A 33 7.711 5.857 -0.747 1.00 0.00 N ATOM 458 CA HIS A 33 8.531 5.704 -1.943 1.00 0.00 C ATOM 459 C HIS A 33 9.061 7.055 -2.415 1.00 0.00 C ATOM 460 O HIS A 33 10.270 7.286 -2.438 1.00 0.00 O ATOM 461 CB HIS A 33 7.722 5.043 -3.060 1.00 0.00 C ATOM 462 CG HIS A 33 6.831 3.938 -2.580 1.00 0.00 C ATOM 463 ND1 HIS A 33 7.312 2.758 -2.054 1.00 0.00 N ATOM 464 CD2 HIS A 33 5.482 3.840 -2.549 1.00 0.00 C ATOM 465 CE1 HIS A 33 6.297 1.981 -1.720 1.00 0.00 C ATOM 466 NE2 HIS A 33 5.175 2.615 -2.010 1.00 0.00 N ATOM 0 H HIS A 33 6.742 6.119 -0.930 1.00 0.00 H new ATOM 0 HA HIS A 33 9.380 5.067 -1.693 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.114 5.801 -3.554 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.408 4.647 -3.809 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.778 4.586 -2.886 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.372 0.996 -1.284 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.233 2.253 -1.858 1.00 0.00 H new