USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 190 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 121:sc= -1.08 USER MOD Set 1.2: A 16 CYS SG : rot -66:sc= -1.76 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.43 X(o=-8,f=-7.9) USER MOD Set 1.4: A 30 GLN : amide:sc=-0.00582 X(o=-8,f=-7.9) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -3.69! C(o=-8!,f=-8.2!) USER MOD Single : A 14 ASN : amide:sc= -0.235 X(o=-0.23,f=-0.23) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.519 K(o=-0.52,f=-4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.544 -8.564 -0.256 1.00 0.00 N ATOM 111 CA PRO A 10 -9.026 -7.525 0.640 1.00 0.00 C ATOM 112 C PRO A 10 -7.789 -6.836 0.075 1.00 0.00 C ATOM 113 O PRO A 10 -7.215 -7.286 -0.918 1.00 0.00 O ATOM 114 CB PRO A 10 -8.673 -8.299 1.913 1.00 0.00 C ATOM 115 CG PRO A 10 -8.418 -9.692 1.451 1.00 0.00 C ATOM 116 CD PRO A 10 -9.341 -9.918 0.285 1.00 0.00 C ATOM 0 HA PRO A 10 -9.749 -6.725 0.798 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.795 -7.877 2.402 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.488 -8.265 2.636 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.377 -9.820 1.155 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.614 -10.409 2.248 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.898 -10.584 -0.455 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.282 -10.371 0.599 1.00 0.00 H new ATOM 124 N LEU A 11 -7.383 -5.744 0.712 1.00 0.00 N ATOM 125 CA LEU A 11 -6.212 -4.993 0.273 1.00 0.00 C ATOM 126 C LEU A 11 -5.050 -5.180 1.243 1.00 0.00 C ATOM 127 O LEU A 11 -5.017 -4.574 2.314 1.00 0.00 O ATOM 128 CB LEU A 11 -6.552 -3.507 0.147 1.00 0.00 C ATOM 129 CG LEU A 11 -7.870 -3.177 -0.554 1.00 0.00 C ATOM 130 CD1 LEU A 11 -8.164 -1.688 -0.466 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.829 -3.630 -2.006 1.00 0.00 C ATOM 0 H LEU A 11 -7.847 -5.358 1.534 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.912 -5.374 -0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.577 -3.075 1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.743 -3.014 -0.393 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.673 -3.714 -0.049 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.106 -1.473 -0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.237 -1.393 0.581 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.360 -1.129 -0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.775 -3.387 -2.490 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.016 -3.121 -2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.667 -4.707 -2.047 1.00 0.00 H new ATOM 143 N VAL A 12 -4.095 -6.022 0.859 1.00 0.00 N ATOM 144 CA VAL A 12 -2.929 -6.286 1.693 1.00 0.00 C ATOM 145 C VAL A 12 -1.642 -5.879 0.983 1.00 0.00 C ATOM 146 O VAL A 12 -1.502 -6.064 -0.226 1.00 0.00 O ATOM 147 CB VAL A 12 -2.840 -7.775 2.078 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.308 -8.653 0.928 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.421 -8.134 2.491 1.00 0.00 C ATOM 0 H VAL A 12 -4.106 -6.532 -0.024 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.046 -5.690 2.598 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.497 -7.952 2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.238 -9.701 1.219 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.343 -8.412 0.684 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.679 -8.476 0.056 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.376 -9.189 2.760 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.741 -7.942 1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.127 -7.529 3.349 1.00 0.00 H new ATOM 159 N CYS A 13 -0.704 -5.323 1.743 1.00 0.00 N ATOM 160 CA CYS A 13 0.572 -4.889 1.189 1.00 0.00 C ATOM 161 C CYS A 13 1.438 -6.088 0.813 1.00 0.00 C ATOM 162 O CYS A 13 1.894 -6.833 1.680 1.00 0.00 O ATOM 163 CB CYS A 13 1.314 -4.005 2.193 1.00 0.00 C ATOM 164 SG CYS A 13 2.786 -3.177 1.510 1.00 0.00 S ATOM 0 H CYS A 13 -0.804 -5.163 2.745 1.00 0.00 H new ATOM 0 HA CYS A 13 0.370 -4.312 0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.627 -3.248 2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.616 -4.615 3.044 1.00 0.00 H new ATOM 0 HG CYS A 13 2.650 -1.889 1.622 1.00 0.00 H new ATOM 169 N ASN A 14 1.660 -6.268 -0.485 1.00 0.00 N ATOM 170 CA ASN A 14 2.471 -7.376 -0.976 1.00 0.00 C ATOM 171 C ASN A 14 3.930 -7.207 -0.563 1.00 0.00 C ATOM 172 O ASN A 14 4.765 -8.071 -0.829 1.00 0.00 O ATOM 173 CB ASN A 14 2.369 -7.475 -2.499 1.00 0.00 C ATOM 174 CG ASN A 14 0.986 -7.117 -3.010 1.00 0.00 C ATOM 175 OD1 ASN A 14 0.000 -7.774 -2.675 1.00 0.00 O ATOM 176 ND2 ASN A 14 0.909 -6.072 -3.825 1.00 0.00 N ATOM 0 H ASN A 14 1.289 -5.661 -1.216 1.00 0.00 H new ATOM 0 HA ASN A 14 2.090 -8.296 -0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.105 -6.811 -2.954 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.618 -8.489 -2.812 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.006 -5.784 -4.201 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.753 -5.557 -4.075 1.00 0.00 H new ATOM 183 N GLU A 15 4.230 -6.088 0.089 1.00 0.00 N ATOM 184 CA GLU A 15 5.588 -5.806 0.539 1.00 0.00 C ATOM 185 C GLU A 15 5.812 -6.328 1.955 1.00 0.00 C ATOM 186 O GLU A 15 6.847 -6.925 2.253 1.00 0.00 O ATOM 187 CB GLU A 15 5.864 -4.302 0.488 1.00 0.00 C ATOM 188 CG GLU A 15 5.515 -3.664 -0.846 1.00 0.00 C ATOM 189 CD GLU A 15 6.678 -3.671 -1.818 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.202 -4.767 -2.108 1.00 0.00 O ATOM 191 OE2 GLU A 15 7.065 -2.581 -2.289 1.00 0.00 O ATOM 0 H GLU A 15 3.551 -5.362 0.317 1.00 0.00 H new ATOM 0 HA GLU A 15 6.279 -6.318 -0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.295 -3.810 1.277 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.919 -4.127 0.700 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.673 -4.195 -1.289 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.192 -2.636 -0.680 1.00 0.00 H new ATOM 198 N CYS A 16 4.835 -6.098 2.826 1.00 0.00 N ATOM 199 CA CYS A 16 4.923 -6.542 4.211 1.00 0.00 C ATOM 200 C CYS A 16 3.821 -7.548 4.531 1.00 0.00 C ATOM 201 O CYS A 16 4.032 -8.498 5.284 1.00 0.00 O ATOM 202 CB CYS A 16 4.829 -5.346 5.160 1.00 0.00 C ATOM 203 SG CYS A 16 3.274 -4.408 5.021 1.00 0.00 S ATOM 0 H CYS A 16 3.972 -5.606 2.596 1.00 0.00 H new ATOM 0 HA CYS A 16 5.888 -7.030 4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.937 -5.700 6.185 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.665 -4.674 4.965 1.00 0.00 H new ATOM 0 HG CYS A 16 3.208 -3.849 3.849 1.00 0.00 H new ATOM 208 N GLY A 17 2.643 -7.330 3.953 1.00 0.00 N ATOM 209 CA GLY A 17 1.525 -8.225 4.189 1.00 0.00 C ATOM 210 C GLY A 17 0.533 -7.663 5.187 1.00 0.00 C ATOM 211 O GLY A 17 0.041 -8.381 6.058 1.00 0.00 O ATOM 0 H GLY A 17 2.443 -6.550 3.326 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.015 -8.421 3.246 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.900 -9.181 4.553 1.00 0.00 H new ATOM 215 N LYS A 18 0.238 -6.373 5.063 1.00 0.00 N ATOM 216 CA LYS A 18 -0.702 -5.713 5.961 1.00 0.00 C ATOM 217 C LYS A 18 -2.020 -5.421 5.251 1.00 0.00 C ATOM 218 O LYS A 18 -2.059 -4.670 4.275 1.00 0.00 O ATOM 219 CB LYS A 18 -0.100 -4.411 6.496 1.00 0.00 C ATOM 220 CG LYS A 18 -0.677 -3.978 7.833 1.00 0.00 C ATOM 221 CD LYS A 18 -0.085 -2.657 8.293 1.00 0.00 C ATOM 222 CE LYS A 18 -0.559 -2.292 9.692 1.00 0.00 C ATOM 223 NZ LYS A 18 0.430 -1.438 10.407 1.00 0.00 N ATOM 0 H LYS A 18 0.637 -5.764 4.349 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.900 -6.385 6.796 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.978 -4.534 6.598 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.263 -3.618 5.766 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.760 -3.883 7.750 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.481 -4.746 8.581 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.003 -2.721 8.281 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.366 -1.868 7.595 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.512 -1.767 9.627 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.734 -3.202 10.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.071 -1.211 11.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.332 -1.948 10.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.579 -0.558 9.873 1.00 0.00 H new ATOM 237 N THR A 19 -3.099 -6.018 5.747 1.00 0.00 N ATOM 238 CA THR A 19 -4.419 -5.822 5.160 1.00 0.00 C ATOM 239 C THR A 19 -5.009 -4.478 5.571 1.00 0.00 C ATOM 240 O THR A 19 -4.747 -3.982 6.667 1.00 0.00 O ATOM 241 CB THR A 19 -5.390 -6.944 5.574 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.610 -6.904 6.988 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.842 -8.307 5.179 1.00 0.00 C ATOM 0 H THR A 19 -3.085 -6.642 6.554 1.00 0.00 H new ATOM 0 HA THR A 19 -4.290 -5.844 4.078 1.00 0.00 H new ATOM 0 HB THR A 19 -6.335 -6.786 5.055 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.230 -7.619 7.243 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.545 -9.083 5.482 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.703 -8.344 4.099 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.885 -8.472 5.674 1.00 0.00 H new ATOM 251 N PHE A 20 -5.807 -3.892 4.685 1.00 0.00 N ATOM 252 CA PHE A 20 -6.435 -2.603 4.955 1.00 0.00 C ATOM 253 C PHE A 20 -7.918 -2.635 4.597 1.00 0.00 C ATOM 254 O PHE A 20 -8.398 -3.585 3.979 1.00 0.00 O ATOM 255 CB PHE A 20 -5.732 -1.495 4.169 1.00 0.00 C ATOM 256 CG PHE A 20 -4.320 -1.244 4.617 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.286 -2.055 4.179 1.00 0.00 C ATOM 258 CD2 PHE A 20 -4.028 -0.198 5.478 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.986 -1.827 4.589 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.730 0.035 5.891 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.708 -0.781 5.447 1.00 0.00 C ATOM 0 H PHE A 20 -6.035 -4.289 3.773 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.342 -2.397 6.021 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.728 -1.758 3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.305 -0.573 4.266 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.498 -2.875 3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.824 0.442 5.830 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.189 -2.466 4.239 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.515 0.855 6.561 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.693 -0.601 5.770 1.00 0.00 H new ATOM 271 N ARG A 21 -8.637 -1.589 4.991 1.00 0.00 N ATOM 272 CA ARG A 21 -10.066 -1.497 4.714 1.00 0.00 C ATOM 273 C ARG A 21 -10.316 -0.829 3.365 1.00 0.00 C ATOM 274 O ARG A 21 -11.110 -1.313 2.560 1.00 0.00 O ATOM 275 CB ARG A 21 -10.773 -0.715 5.822 1.00 0.00 C ATOM 276 CG ARG A 21 -12.288 -0.726 5.705 1.00 0.00 C ATOM 277 CD ARG A 21 -12.891 -1.942 6.391 1.00 0.00 C ATOM 278 NE ARG A 21 -12.504 -3.189 5.735 1.00 0.00 N ATOM 279 CZ ARG A 21 -12.482 -4.366 6.349 1.00 0.00 C ATOM 280 NH1 ARG A 21 -12.822 -4.457 7.627 1.00 0.00 N ATOM 281 NH2 ARG A 21 -12.119 -5.456 5.685 1.00 0.00 N ATOM 0 H ARG A 21 -8.254 -0.794 5.503 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.470 -2.509 4.679 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.489 -1.133 6.788 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.423 0.317 5.806 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.695 0.183 6.149 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.573 -0.722 4.653 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.571 -1.966 7.433 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.978 -1.855 6.393 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.236 -3.153 4.751 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.101 -3.622 8.141 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.804 -5.362 8.096 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.856 -5.390 4.702 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.103 -6.360 6.158 1.00 0.00 H new ATOM 295 N GLN A 22 -9.633 0.287 3.128 1.00 0.00 N ATOM 296 CA GLN A 22 -9.783 1.022 1.878 1.00 0.00 C ATOM 297 C GLN A 22 -8.509 0.942 1.043 1.00 0.00 C ATOM 298 O GLN A 22 -7.475 0.468 1.515 1.00 0.00 O ATOM 299 CB GLN A 22 -10.130 2.485 2.160 1.00 0.00 C ATOM 300 CG GLN A 22 -11.526 2.679 2.730 1.00 0.00 C ATOM 301 CD GLN A 22 -12.609 2.549 1.677 1.00 0.00 C ATOM 302 OE1 GLN A 22 -12.449 1.830 0.691 1.00 0.00 O ATOM 303 NE2 GLN A 22 -13.721 3.246 1.882 1.00 0.00 N ATOM 0 H GLN A 22 -8.971 0.701 3.785 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.596 0.565 1.313 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.401 2.895 2.859 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.041 3.056 1.236 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.699 1.944 3.516 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.592 3.663 3.194 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.811 3.830 2.714 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -14.485 3.198 1.208 1.00 0.00 H new ATOM 312 N SER A 23 -8.590 1.407 -0.199 1.00 0.00 N ATOM 313 CA SER A 23 -7.445 1.384 -1.101 1.00 0.00 C ATOM 314 C SER A 23 -6.481 2.523 -0.784 1.00 0.00 C ATOM 315 O SER A 23 -5.271 2.319 -0.689 1.00 0.00 O ATOM 316 CB SER A 23 -7.911 1.485 -2.555 1.00 0.00 C ATOM 317 OG SER A 23 -8.722 0.378 -2.908 1.00 0.00 O ATOM 0 H SER A 23 -9.437 1.805 -0.604 1.00 0.00 H new ATOM 0 HA SER A 23 -6.922 0.438 -0.960 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.470 2.410 -2.698 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.045 1.531 -3.215 1.00 0.00 H new ATOM 0 HG SER A 23 -9.008 0.467 -3.841 1.00 0.00 H new ATOM 323 N SER A 24 -7.027 3.724 -0.622 1.00 0.00 N ATOM 324 CA SER A 24 -6.217 4.898 -0.320 1.00 0.00 C ATOM 325 C SER A 24 -5.289 4.629 0.861 1.00 0.00 C ATOM 326 O SER A 24 -4.128 5.039 0.859 1.00 0.00 O ATOM 327 CB SER A 24 -7.114 6.099 -0.015 1.00 0.00 C ATOM 328 OG SER A 24 -7.944 6.410 -1.121 1.00 0.00 O ATOM 0 H SER A 24 -8.027 3.909 -0.695 1.00 0.00 H new ATOM 0 HA SER A 24 -5.607 5.122 -1.195 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.731 5.884 0.857 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.498 6.963 0.236 1.00 0.00 H new ATOM 0 HG SER A 24 -8.509 7.180 -0.900 1.00 0.00 H new ATOM 334 N CYS A 25 -5.811 3.937 1.868 1.00 0.00 N ATOM 335 CA CYS A 25 -5.031 3.612 3.058 1.00 0.00 C ATOM 336 C CYS A 25 -3.834 2.737 2.701 1.00 0.00 C ATOM 337 O CYS A 25 -2.683 3.136 2.884 1.00 0.00 O ATOM 338 CB CYS A 25 -5.908 2.901 4.089 1.00 0.00 C ATOM 339 SG CYS A 25 -5.447 3.235 5.805 1.00 0.00 S ATOM 0 H CYS A 25 -6.770 3.590 1.885 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.662 4.544 3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.945 3.201 3.937 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.859 1.826 3.913 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.247 2.592 6.602 1.00 0.00 H new ATOM 345 N LEU A 26 -4.112 1.542 2.192 1.00 0.00 N ATOM 346 CA LEU A 26 -3.058 0.609 1.810 1.00 0.00 C ATOM 347 C LEU A 26 -2.034 1.284 0.903 1.00 0.00 C ATOM 348 O LEU A 26 -0.833 1.246 1.169 1.00 0.00 O ATOM 349 CB LEU A 26 -3.658 -0.608 1.104 1.00 0.00 C ATOM 350 CG LEU A 26 -2.672 -1.499 0.348 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.785 -2.260 1.321 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.415 -2.464 -0.565 1.00 0.00 C ATOM 0 H LEU A 26 -5.059 1.196 2.034 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.551 0.282 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.171 -1.218 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.414 -0.259 0.401 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.038 -0.862 -0.269 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.090 -2.889 0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.225 -1.552 1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.404 -2.885 1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.697 -3.090 -1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.075 -3.094 0.031 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.006 -1.900 -1.286 1.00 0.00 H new ATOM 364 N SER A 27 -2.519 1.904 -0.168 1.00 0.00 N ATOM 365 CA SER A 27 -1.646 2.587 -1.116 1.00 0.00 C ATOM 366 C SER A 27 -0.790 3.633 -0.409 1.00 0.00 C ATOM 367 O SER A 27 0.437 3.619 -0.508 1.00 0.00 O ATOM 368 CB SER A 27 -2.475 3.250 -2.218 1.00 0.00 C ATOM 369 OG SER A 27 -2.731 2.344 -3.278 1.00 0.00 O ATOM 0 H SER A 27 -3.511 1.948 -0.401 1.00 0.00 H new ATOM 0 HA SER A 27 -0.986 1.845 -1.564 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.418 3.606 -1.804 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.946 4.122 -2.601 1.00 0.00 H new ATOM 0 HG SER A 27 -3.264 2.791 -3.969 1.00 0.00 H new ATOM 375 N LYS A 28 -1.446 4.542 0.305 1.00 0.00 N ATOM 376 CA LYS A 28 -0.748 5.596 1.030 1.00 0.00 C ATOM 377 C LYS A 28 0.280 5.006 1.991 1.00 0.00 C ATOM 378 O LYS A 28 1.133 5.721 2.518 1.00 0.00 O ATOM 379 CB LYS A 28 -1.747 6.460 1.803 1.00 0.00 C ATOM 380 CG LYS A 28 -2.356 7.576 0.972 1.00 0.00 C ATOM 381 CD LYS A 28 -3.132 8.556 1.836 1.00 0.00 C ATOM 382 CE LYS A 28 -4.501 8.008 2.207 1.00 0.00 C ATOM 383 NZ LYS A 28 -5.237 8.927 3.119 1.00 0.00 N ATOM 0 H LYS A 28 -2.462 4.569 0.397 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.226 6.218 0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.546 5.824 2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.246 6.894 2.668 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.567 8.106 0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.019 7.150 0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.567 8.770 2.743 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.249 9.500 1.303 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.086 7.849 1.301 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.386 7.036 2.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.165 8.518 3.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.691 9.059 3.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.370 9.847 2.652 1.00 0.00 H new ATOM 397 N HIS A 29 0.193 3.699 2.214 1.00 0.00 N ATOM 398 CA HIS A 29 1.117 3.013 3.110 1.00 0.00 C ATOM 399 C HIS A 29 2.260 2.374 2.327 1.00 0.00 C ATOM 400 O HIS A 29 3.406 2.371 2.776 1.00 0.00 O ATOM 401 CB HIS A 29 0.379 1.946 3.920 1.00 0.00 C ATOM 402 CG HIS A 29 1.231 0.767 4.273 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.780 0.583 5.525 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.627 -0.294 3.531 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.477 -0.539 5.537 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.400 -1.091 4.339 1.00 0.00 N ATOM 0 H HIS A 29 -0.508 3.093 1.787 1.00 0.00 H new ATOM 0 HA HIS A 29 1.536 3.751 3.793 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.002 2.396 4.837 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.485 1.602 3.351 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.381 -0.479 2.496 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.018 -0.938 6.383 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.843 -1.967 4.060 1.00 0.00 H new ATOM 414 N GLN A 30 1.939 1.833 1.156 1.00 0.00 N ATOM 415 CA GLN A 30 2.939 1.190 0.312 1.00 0.00 C ATOM 416 C GLN A 30 4.110 2.130 0.043 1.00 0.00 C ATOM 417 O GLN A 30 5.257 1.695 -0.057 1.00 0.00 O ATOM 418 CB GLN A 30 2.312 0.746 -1.010 1.00 0.00 C ATOM 419 CG GLN A 30 1.291 -0.370 -0.855 1.00 0.00 C ATOM 420 CD GLN A 30 1.173 -1.230 -2.098 1.00 0.00 C ATOM 421 OE1 GLN A 30 1.011 -0.719 -3.207 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.253 -2.543 -1.920 1.00 0.00 N ATOM 0 H GLN A 30 0.995 1.827 0.770 1.00 0.00 H new ATOM 0 HA GLN A 30 3.314 0.313 0.840 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.832 1.604 -1.481 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.102 0.414 -1.684 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.570 -0.998 -0.009 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.318 0.063 -0.623 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.388 -2.923 -0.983 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.180 -3.172 -2.720 1.00 0.00 H new ATOM 431 N ARG A 31 3.812 3.420 -0.073 1.00 0.00 N ATOM 432 CA ARG A 31 4.840 4.421 -0.332 1.00 0.00 C ATOM 433 C ARG A 31 6.019 4.248 0.621 1.00 0.00 C ATOM 434 O ARG A 31 7.145 4.638 0.308 1.00 0.00 O ATOM 435 CB ARG A 31 4.258 5.829 -0.191 1.00 0.00 C ATOM 436 CG ARG A 31 3.503 6.048 1.110 1.00 0.00 C ATOM 437 CD ARG A 31 2.924 7.452 1.188 1.00 0.00 C ATOM 438 NE ARG A 31 2.091 7.765 0.030 1.00 0.00 N ATOM 439 CZ ARG A 31 2.566 8.275 -1.101 1.00 0.00 C ATOM 440 NH1 ARG A 31 3.862 8.528 -1.225 1.00 0.00 N ATOM 441 NH2 ARG A 31 1.745 8.534 -2.111 1.00 0.00 N ATOM 0 H ARG A 31 2.867 3.796 0.008 1.00 0.00 H new ATOM 0 HA ARG A 31 5.197 4.284 -1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.067 6.556 -0.258 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.586 6.021 -1.028 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.699 5.317 1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.173 5.882 1.953 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.332 7.550 2.098 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.736 8.176 1.257 1.00 0.00 H new ATOM 0 HE ARG A 31 1.090 7.582 0.093 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.496 8.331 -0.451 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.224 8.920 -2.094 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.748 8.342 -2.020 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.111 8.926 -2.979 1.00 0.00 H new ATOM 455 N ILE A 32 5.753 3.663 1.784 1.00 0.00 N ATOM 456 CA ILE A 32 6.792 3.439 2.781 1.00 0.00 C ATOM 457 C ILE A 32 7.864 2.491 2.254 1.00 0.00 C ATOM 458 O ILE A 32 9.047 2.641 2.564 1.00 0.00 O ATOM 459 CB ILE A 32 6.207 2.862 4.083 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.935 1.364 3.926 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.932 3.600 4.464 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.501 0.691 5.209 1.00 0.00 C ATOM 0 H ILE A 32 4.827 3.336 2.059 1.00 0.00 H new ATOM 0 HA ILE A 32 7.241 4.409 2.993 1.00 0.00 H new ATOM 0 HB ILE A 32 6.935 2.998 4.883 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.162 1.220 3.171 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.837 0.876 3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.531 3.180 5.386 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.154 4.657 4.612 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.197 3.492 3.666 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.326 -0.369 5.023 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.282 0.803 5.961 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.582 1.153 5.569 1.00 0.00 H new ATOM 474 N HIS A 33 7.443 1.516 1.455 1.00 0.00 N ATOM 475 CA HIS A 33 8.368 0.544 0.883 1.00 0.00 C ATOM 476 C HIS A 33 8.951 1.057 -0.431 1.00 0.00 C ATOM 477 O HIS A 33 10.072 0.709 -0.802 1.00 0.00 O ATOM 478 CB HIS A 33 7.660 -0.792 0.653 1.00 0.00 C ATOM 479 CG HIS A 33 6.934 -1.300 1.861 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.580 -1.743 2.996 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.610 -1.432 2.107 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.684 -2.128 3.888 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.481 -1.949 3.373 1.00 0.00 N ATOM 0 H HIS A 33 6.468 1.378 1.189 1.00 0.00 H new ATOM 0 HA HIS A 33 9.185 0.397 1.590 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.951 -0.682 -0.167 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.395 -1.535 0.342 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.591 -1.769 3.127 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.805 -1.178 1.433 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.899 -2.522 4.870 1.00 0.00 H new