USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 15 CYS SG : rot -160:sc= -5.33! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.0814 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.26 K(o=-5.2,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.257 X(o=-5.2,f=-5.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.43! K(o=-3.4!,f=-2.4) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.259 -1.230 0.600 1.00 0.00 N ATOM 100 CA ARG A 11 15.140 0.030 -0.124 1.00 0.00 C ATOM 101 C ARG A 11 15.453 1.212 0.789 1.00 0.00 C ATOM 102 O ARG A 11 15.425 1.106 2.015 1.00 0.00 O ATOM 103 CB ARG A 11 13.733 0.179 -0.705 1.00 0.00 C ATOM 104 CG ARG A 11 13.589 -0.393 -2.105 1.00 0.00 C ATOM 105 CD ARG A 11 13.408 -1.903 -2.075 1.00 0.00 C ATOM 106 NE ARG A 11 13.398 -2.480 -3.416 1.00 0.00 N ATOM 107 CZ ARG A 11 14.500 -2.775 -4.098 1.00 0.00 C ATOM 108 NH1 ARG A 11 15.693 -2.548 -3.566 1.00 0.00 N ATOM 109 NH2 ARG A 11 14.409 -3.298 -5.314 1.00 0.00 N ATOM 0 HA ARG A 11 15.863 0.021 -0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.022 -0.317 -0.044 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.467 1.236 -0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.734 0.067 -2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.472 -0.143 -2.694 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.212 -2.353 -1.493 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.474 -2.146 -1.569 1.00 0.00 H new ATOM 0 HE ARG A 11 12.496 -2.667 -3.854 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.767 -2.146 -2.631 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.537 -2.775 -4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.493 -3.474 -5.726 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.255 -3.524 -5.837 1.00 0.00 H new ATOM 123 N PRO A 12 15.759 2.367 0.178 1.00 0.00 N ATOM 124 CA PRO A 12 16.083 3.591 0.916 1.00 0.00 C ATOM 125 C PRO A 12 14.869 4.177 1.629 1.00 0.00 C ATOM 126 O PRO A 12 14.998 4.817 2.673 1.00 0.00 O ATOM 127 CB PRO A 12 16.573 4.545 -0.176 1.00 0.00 C ATOM 128 CG PRO A 12 15.921 4.059 -1.424 1.00 0.00 C ATOM 129 CD PRO A 12 15.812 2.566 -1.280 1.00 0.00 C ATOM 0 HA PRO A 12 16.815 3.410 1.703 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.291 5.575 0.043 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.659 4.523 -0.263 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.938 4.511 -1.552 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.511 4.324 -2.301 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.919 2.179 -1.771 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.667 2.056 -1.724 1.00 0.00 H new ATOM 137 N PHE A 13 13.689 3.953 1.060 1.00 0.00 N ATOM 138 CA PHE A 13 12.451 4.459 1.641 1.00 0.00 C ATOM 139 C PHE A 13 11.469 3.321 1.905 1.00 0.00 C ATOM 140 O PHE A 13 11.650 2.204 1.419 1.00 0.00 O ATOM 141 CB PHE A 13 11.813 5.494 0.712 1.00 0.00 C ATOM 142 CG PHE A 13 12.565 6.793 0.655 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.828 6.853 0.088 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.010 7.954 1.169 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.523 8.047 0.034 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.699 9.150 1.117 1.00 0.00 C ATOM 147 CZ PHE A 13 13.958 9.197 0.550 1.00 0.00 C ATOM 0 H PHE A 13 13.564 3.424 0.197 1.00 0.00 H new ATOM 0 HA PHE A 13 12.692 4.934 2.592 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.748 5.077 -0.293 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.793 5.688 1.044 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.275 5.957 -0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.027 7.923 1.616 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.506 8.080 -0.411 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.254 10.048 1.519 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.499 10.131 0.510 1.00 0.00 H new ATOM 157 N LYS A 14 10.429 3.613 2.678 1.00 0.00 N ATOM 158 CA LYS A 14 9.416 2.617 3.007 1.00 0.00 C ATOM 159 C LYS A 14 8.083 3.283 3.330 1.00 0.00 C ATOM 160 O LYS A 14 8.041 4.435 3.764 1.00 0.00 O ATOM 161 CB LYS A 14 9.875 1.767 4.194 1.00 0.00 C ATOM 162 CG LYS A 14 9.070 0.492 4.376 1.00 0.00 C ATOM 163 CD LYS A 14 9.210 -0.060 5.784 1.00 0.00 C ATOM 164 CE LYS A 14 8.923 -1.553 5.829 1.00 0.00 C ATOM 165 NZ LYS A 14 9.522 -2.197 7.031 1.00 0.00 N ATOM 0 H LYS A 14 10.265 4.532 3.089 1.00 0.00 H new ATOM 0 HA LYS A 14 9.279 1.973 2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.925 1.508 4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.807 2.363 5.104 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.019 0.691 4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.404 -0.256 3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.219 0.129 6.151 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.525 0.463 6.451 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.845 -1.716 5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.317 -2.026 4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.304 -3.214 7.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.553 -2.064 7.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.127 -1.764 7.890 1.00 0.00 H new ATOM 179 N CYS A 15 6.994 2.552 3.116 1.00 0.00 N ATOM 180 CA CYS A 15 5.659 3.070 3.386 1.00 0.00 C ATOM 181 C CYS A 15 5.204 2.698 4.794 1.00 0.00 C ATOM 182 O CYS A 15 5.172 1.523 5.156 1.00 0.00 O ATOM 183 CB CYS A 15 4.662 2.532 2.357 1.00 0.00 C ATOM 184 SG CYS A 15 2.933 3.009 2.676 1.00 0.00 S ATOM 0 H CYS A 15 7.011 1.598 2.756 1.00 0.00 H new ATOM 0 HA CYS A 15 5.697 4.157 3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.949 2.889 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.730 1.444 2.336 1.00 0.00 H new ATOM 0 HG CYS A 15 2.136 2.200 2.043 1.00 0.00 H new ATOM 189 N ASN A 16 4.853 3.708 5.583 1.00 0.00 N ATOM 190 CA ASN A 16 4.400 3.487 6.952 1.00 0.00 C ATOM 191 C ASN A 16 2.906 3.180 6.988 1.00 0.00 C ATOM 192 O ASN A 16 2.239 3.413 7.995 1.00 0.00 O ATOM 193 CB ASN A 16 4.701 4.714 7.815 1.00 0.00 C ATOM 194 CG ASN A 16 6.065 4.638 8.473 1.00 0.00 C ATOM 195 OD1 ASN A 16 7.074 5.026 7.884 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.101 4.136 9.702 1.00 0.00 N ATOM 0 H ASN A 16 4.873 4.687 5.298 1.00 0.00 H new ATOM 0 HA ASN A 16 4.939 2.628 7.352 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.648 5.611 7.198 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.935 4.811 8.584 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.990 4.060 10.196 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.239 3.827 10.152 1.00 0.00 H new ATOM 203 N GLU A 17 2.389 2.655 5.881 1.00 0.00 N ATOM 204 CA GLU A 17 0.974 2.316 5.787 1.00 0.00 C ATOM 205 C GLU A 17 0.785 0.811 5.620 1.00 0.00 C ATOM 206 O GLU A 17 0.092 0.170 6.410 1.00 0.00 O ATOM 207 CB GLU A 17 0.326 3.056 4.614 1.00 0.00 C ATOM 208 CG GLU A 17 0.758 4.508 4.498 1.00 0.00 C ATOM 209 CD GLU A 17 0.021 5.415 5.463 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.141 5.103 5.800 1.00 0.00 O ATOM 211 OE2 GLU A 17 0.604 6.437 5.882 1.00 0.00 O ATOM 0 H GLU A 17 2.928 2.456 5.038 1.00 0.00 H new ATOM 0 HA GLU A 17 0.490 2.625 6.714 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.572 2.537 3.687 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.758 3.016 4.724 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.830 4.580 4.684 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.587 4.853 3.478 1.00 0.00 H new ATOM 218 N CYS A 18 1.405 0.254 4.585 1.00 0.00 N ATOM 219 CA CYS A 18 1.306 -1.174 4.312 1.00 0.00 C ATOM 220 C CYS A 18 2.661 -1.855 4.478 1.00 0.00 C ATOM 221 O CYS A 18 2.762 -2.920 5.086 1.00 0.00 O ATOM 222 CB CYS A 18 0.775 -1.408 2.896 1.00 0.00 C ATOM 223 SG CYS A 18 1.805 -0.673 1.585 1.00 0.00 S ATOM 0 H CYS A 18 1.982 0.771 3.921 1.00 0.00 H new ATOM 0 HA CYS A 18 0.611 -1.609 5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.695 -2.481 2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.232 -0.998 2.825 1.00 0.00 H new ATOM 0 HG CYS A 18 1.276 -0.926 0.425 1.00 0.00 H new ATOM 228 N GLY A 19 3.701 -1.232 3.934 1.00 0.00 N ATOM 229 CA GLY A 19 5.037 -1.792 4.032 1.00 0.00 C ATOM 230 C GLY A 19 5.735 -1.867 2.689 1.00 0.00 C ATOM 231 O GLY A 19 6.644 -2.674 2.497 1.00 0.00 O ATOM 0 H GLY A 19 3.643 -0.349 3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.633 -1.185 4.714 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.978 -2.791 4.463 1.00 0.00 H new ATOM 235 N LYS A 20 5.309 -1.023 1.755 1.00 0.00 N ATOM 236 CA LYS A 20 5.898 -0.996 0.421 1.00 0.00 C ATOM 237 C LYS A 20 7.261 -0.311 0.443 1.00 0.00 C ATOM 238 O LYS A 20 7.568 0.453 1.357 1.00 0.00 O ATOM 239 CB LYS A 20 4.967 -0.274 -0.555 1.00 0.00 C ATOM 240 CG LYS A 20 5.422 -0.357 -2.002 1.00 0.00 C ATOM 241 CD LYS A 20 5.260 -1.762 -2.558 1.00 0.00 C ATOM 242 CE LYS A 20 3.798 -2.100 -2.804 1.00 0.00 C ATOM 243 NZ LYS A 20 3.625 -3.496 -3.292 1.00 0.00 N ATOM 0 H LYS A 20 4.558 -0.348 1.897 1.00 0.00 H new ATOM 0 HA LYS A 20 6.034 -2.025 0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.967 -0.699 -0.472 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.893 0.774 -0.266 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.845 0.343 -2.606 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.467 -0.055 -2.074 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.817 -1.852 -3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.688 -2.482 -1.861 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.234 -1.966 -1.881 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.383 -1.406 -3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.615 -3.687 -3.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.142 -3.618 -4.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.998 -4.160 -2.584 1.00 0.00 H new ATOM 257 N GLY A 21 8.074 -0.589 -0.572 1.00 0.00 N ATOM 258 CA GLY A 21 9.393 0.010 -0.651 1.00 0.00 C ATOM 259 C GLY A 21 9.741 0.464 -2.055 1.00 0.00 C ATOM 260 O GLY A 21 9.412 -0.209 -3.032 1.00 0.00 O ATOM 0 H GLY A 21 7.842 -1.218 -1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.442 0.863 0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.137 -0.711 -0.311 1.00 0.00 H new ATOM 264 N PHE A 22 10.408 1.609 -2.157 1.00 0.00 N ATOM 265 CA PHE A 22 10.798 2.154 -3.452 1.00 0.00 C ATOM 266 C PHE A 22 12.254 2.609 -3.434 1.00 0.00 C ATOM 267 O PHE A 22 12.851 2.775 -2.371 1.00 0.00 O ATOM 268 CB PHE A 22 9.890 3.325 -3.831 1.00 0.00 C ATOM 269 CG PHE A 22 8.432 2.967 -3.865 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.729 2.755 -2.690 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.764 2.843 -5.073 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.388 2.425 -2.719 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.422 2.512 -5.108 1.00 0.00 C ATOM 274 CZ PHE A 22 5.733 2.304 -3.929 1.00 0.00 C ATOM 0 H PHE A 22 10.690 2.177 -1.358 1.00 0.00 H new ATOM 0 HA PHE A 22 10.691 1.366 -4.197 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.040 4.136 -3.118 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.186 3.702 -4.810 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.235 2.849 -1.741 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.298 3.007 -5.997 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.852 2.262 -1.796 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.913 2.416 -6.056 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.684 2.047 -3.953 1.00 0.00 H new ATOM 284 N GLY A 23 12.821 2.810 -4.620 1.00 0.00 N ATOM 285 CA GLY A 23 14.202 3.244 -4.719 1.00 0.00 C ATOM 286 C GLY A 23 14.345 4.750 -4.627 1.00 0.00 C ATOM 287 O GLY A 23 15.278 5.255 -4.003 1.00 0.00 O ATOM 0 H GLY A 23 12.348 2.680 -5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.784 2.778 -3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.621 2.900 -5.665 1.00 0.00 H new ATOM 291 N ARG A 24 13.419 5.469 -5.252 1.00 0.00 N ATOM 292 CA ARG A 24 13.447 6.927 -5.241 1.00 0.00 C ATOM 293 C ARG A 24 12.385 7.484 -4.298 1.00 0.00 C ATOM 294 O ARG A 24 11.307 6.909 -4.152 1.00 0.00 O ATOM 295 CB ARG A 24 13.228 7.474 -6.653 1.00 0.00 C ATOM 296 CG ARG A 24 14.334 7.103 -7.628 1.00 0.00 C ATOM 297 CD ARG A 24 13.892 7.294 -9.070 1.00 0.00 C ATOM 298 NE ARG A 24 14.978 7.043 -10.013 1.00 0.00 N ATOM 299 CZ ARG A 24 15.492 5.839 -10.238 1.00 0.00 C ATOM 300 NH1 ARG A 24 15.021 4.782 -9.591 1.00 0.00 N ATOM 301 NH2 ARG A 24 16.480 5.690 -11.112 1.00 0.00 N ATOM 0 H ARG A 24 12.640 5.066 -5.773 1.00 0.00 H new ATOM 0 HA ARG A 24 14.427 7.243 -4.884 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.278 7.100 -7.035 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.147 8.560 -6.604 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.214 7.715 -7.432 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.627 6.065 -7.470 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.061 6.622 -9.287 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.523 8.311 -9.204 1.00 0.00 H new ATOM 0 HE ARG A 24 15.363 7.835 -10.527 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.262 4.892 -8.919 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.418 3.859 -9.766 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.845 6.501 -11.612 1.00 0.00 H new ATOM 0 HH22 ARG A 24 16.874 4.765 -11.284 1.00 0.00 H new ATOM 315 N ARG A 25 12.698 8.607 -3.659 1.00 0.00 N ATOM 316 CA ARG A 25 11.772 9.241 -2.729 1.00 0.00 C ATOM 317 C ARG A 25 10.445 9.557 -3.414 1.00 0.00 C ATOM 318 O ARG A 25 9.396 9.045 -3.023 1.00 0.00 O ATOM 319 CB ARG A 25 12.383 10.524 -2.162 1.00 0.00 C ATOM 320 CG ARG A 25 11.353 11.584 -1.807 1.00 0.00 C ATOM 321 CD ARG A 25 10.279 11.030 -0.884 1.00 0.00 C ATOM 322 NE ARG A 25 9.723 12.060 -0.011 1.00 0.00 N ATOM 323 CZ ARG A 25 10.424 12.680 0.932 1.00 0.00 C ATOM 324 NH1 ARG A 25 11.701 12.377 1.122 1.00 0.00 N ATOM 325 NH2 ARG A 25 9.848 13.607 1.687 1.00 0.00 N ATOM 0 H ARG A 25 13.586 9.096 -3.769 1.00 0.00 H new ATOM 0 HA ARG A 25 11.583 8.545 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.961 10.278 -1.271 1.00 0.00 H new ATOM 0 HB3 ARG A 25 13.081 10.937 -2.891 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.848 12.427 -1.326 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.891 11.963 -2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.480 10.590 -1.481 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.701 10.229 -0.277 1.00 0.00 H new ATOM 0 HE ARG A 25 8.743 12.317 -0.132 1.00 0.00 H new ATOM 0 HH11 ARG A 25 12.148 11.666 0.543 1.00 0.00 H new ATOM 0 HH12 ARG A 25 12.236 12.855 1.847 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.866 13.844 1.544 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.387 14.082 2.411 1.00 0.00 H new ATOM 339 N SER A 26 10.499 10.404 -4.437 1.00 0.00 N ATOM 340 CA SER A 26 9.302 10.791 -5.173 1.00 0.00 C ATOM 341 C SER A 26 8.520 9.561 -5.625 1.00 0.00 C ATOM 342 O SER A 26 7.289 9.574 -5.665 1.00 0.00 O ATOM 343 CB SER A 26 9.677 11.645 -6.386 1.00 0.00 C ATOM 344 OG SER A 26 8.632 11.659 -7.342 1.00 0.00 O ATOM 0 H SER A 26 11.359 10.835 -4.775 1.00 0.00 H new ATOM 0 HA SER A 26 8.670 11.377 -4.506 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.894 12.664 -6.064 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.587 11.255 -6.842 1.00 0.00 H new ATOM 0 HG SER A 26 8.895 12.213 -8.107 1.00 0.00 H new ATOM 350 N HIS A 27 9.244 8.499 -5.964 1.00 0.00 N ATOM 351 CA HIS A 27 8.620 7.260 -6.413 1.00 0.00 C ATOM 352 C HIS A 27 7.690 6.700 -5.340 1.00 0.00 C ATOM 353 O HIS A 27 6.645 6.126 -5.648 1.00 0.00 O ATOM 354 CB HIS A 27 9.688 6.226 -6.768 1.00 0.00 C ATOM 355 CG HIS A 27 10.121 6.280 -8.201 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.877 5.293 -8.797 1.00 0.00 N ATOM 357 CD2 HIS A 27 9.899 7.211 -9.159 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.102 5.614 -10.058 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.519 6.774 -10.303 1.00 0.00 N ATOM 0 H HIS A 27 10.263 8.472 -5.936 1.00 0.00 H new ATOM 0 HA HIS A 27 8.029 7.481 -7.302 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.557 6.379 -6.128 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.304 5.229 -6.550 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.338 8.127 -9.044 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.667 5.028 -10.768 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.528 7.265 -11.197 1.00 0.00 H new ATOM 367 N LEU A 28 8.078 6.871 -4.081 1.00 0.00 N ATOM 368 CA LEU A 28 7.280 6.382 -2.962 1.00 0.00 C ATOM 369 C LEU A 28 6.186 7.381 -2.597 1.00 0.00 C ATOM 370 O LEU A 28 5.023 7.011 -2.436 1.00 0.00 O ATOM 371 CB LEU A 28 8.173 6.121 -1.748 1.00 0.00 C ATOM 372 CG LEU A 28 7.476 6.126 -0.388 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.719 4.826 -0.170 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.486 6.350 0.729 1.00 0.00 C ATOM 0 H LEU A 28 8.940 7.344 -3.810 1.00 0.00 H new ATOM 0 HA LEU A 28 6.808 5.448 -3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.659 5.154 -1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.960 6.874 -1.733 1.00 0.00 H new ATOM 0 HG LEU A 28 6.759 6.947 -0.373 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.230 4.849 0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.968 4.707 -0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.416 3.989 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.972 6.351 1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.227 5.551 0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.983 7.309 0.583 1.00 0.00 H new ATOM 386 N ALA A 29 6.567 8.648 -2.469 1.00 0.00 N ATOM 387 CA ALA A 29 5.617 9.700 -2.127 1.00 0.00 C ATOM 388 C ALA A 29 4.280 9.481 -2.826 1.00 0.00 C ATOM 389 O ALA A 29 3.220 9.698 -2.241 1.00 0.00 O ATOM 390 CB ALA A 29 6.188 11.063 -2.489 1.00 0.00 C ATOM 0 H ALA A 29 7.526 8.971 -2.597 1.00 0.00 H new ATOM 0 HA ALA A 29 5.444 9.665 -1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.469 11.840 -2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.115 11.227 -1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.390 11.100 -3.559 1.00 0.00 H new ATOM 396 N GLY A 30 4.338 9.051 -4.083 1.00 0.00 N ATOM 397 CA GLY A 30 3.124 8.811 -4.841 1.00 0.00 C ATOM 398 C GLY A 30 2.348 7.613 -4.330 1.00 0.00 C ATOM 399 O GLY A 30 1.117 7.611 -4.342 1.00 0.00 O ATOM 0 H GLY A 30 5.204 8.865 -4.589 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.490 9.697 -4.796 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.379 8.655 -5.889 1.00 0.00 H new ATOM 403 N HIS A 31 3.069 6.591 -3.882 1.00 0.00 N ATOM 404 CA HIS A 31 2.441 5.380 -3.366 1.00 0.00 C ATOM 405 C HIS A 31 1.545 5.699 -2.173 1.00 0.00 C ATOM 406 O HIS A 31 0.652 4.924 -1.829 1.00 0.00 O ATOM 407 CB HIS A 31 3.505 4.360 -2.960 1.00 0.00 C ATOM 408 CG HIS A 31 2.948 3.158 -2.261 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.397 2.087 -2.931 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.862 2.862 -0.944 1.00 0.00 C ATOM 411 CE1 HIS A 31 1.993 1.184 -2.056 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.264 1.629 -0.842 1.00 0.00 N ATOM 0 H HIS A 31 4.089 6.577 -3.866 1.00 0.00 H new ATOM 0 HA HIS A 31 1.825 4.955 -4.158 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.043 4.035 -3.850 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.231 4.845 -2.308 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.200 3.480 -0.125 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.521 0.242 -2.293 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.062 1.138 0.029 1.00 0.00 H new ATOM 420 N LEU A 32 1.789 6.844 -1.546 1.00 0.00 N ATOM 421 CA LEU A 32 1.004 7.266 -0.391 1.00 0.00 C ATOM 422 C LEU A 32 -0.160 8.154 -0.818 1.00 0.00 C ATOM 423 O LEU A 32 -1.195 8.200 -0.153 1.00 0.00 O ATOM 424 CB LEU A 32 1.891 8.013 0.608 1.00 0.00 C ATOM 425 CG LEU A 32 3.089 7.235 1.154 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.770 5.750 1.232 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.319 7.475 0.292 1.00 0.00 C ATOM 0 H LEU A 32 2.524 7.497 -1.818 1.00 0.00 H new ATOM 0 HA LEU A 32 0.599 6.374 0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.260 8.920 0.129 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.273 8.326 1.449 1.00 0.00 H new ATOM 0 HG LEU A 32 3.302 7.593 2.161 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.634 5.212 1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.917 5.595 1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.530 5.377 0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.161 6.913 0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.119 7.146 -0.728 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.560 8.538 0.289 1.00 0.00 H new ATOM 439 N ARG A 33 0.017 8.858 -1.932 1.00 0.00 N ATOM 440 CA ARG A 33 -1.019 9.744 -2.448 1.00 0.00 C ATOM 441 C ARG A 33 -2.316 8.978 -2.693 1.00 0.00 C ATOM 442 O ARG A 33 -3.408 9.541 -2.605 1.00 0.00 O ATOM 443 CB ARG A 33 -0.553 10.407 -3.746 1.00 0.00 C ATOM 444 CG ARG A 33 0.592 11.388 -3.551 1.00 0.00 C ATOM 445 CD ARG A 33 0.845 12.205 -4.808 1.00 0.00 C ATOM 446 NE ARG A 33 2.177 12.803 -4.813 1.00 0.00 N ATOM 447 CZ ARG A 33 2.796 13.208 -5.916 1.00 0.00 C ATOM 448 NH1 ARG A 33 2.206 13.082 -7.096 1.00 0.00 N ATOM 449 NH2 ARG A 33 4.009 13.743 -5.840 1.00 0.00 N ATOM 0 H ARG A 33 0.868 8.832 -2.494 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.208 10.515 -1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.242 9.633 -4.448 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.395 10.930 -4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.363 12.056 -2.721 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.497 10.844 -3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.731 11.567 -5.684 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.094 12.991 -4.886 1.00 0.00 H new ATOM 0 HE ARG A 33 2.658 12.916 -3.921 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.274 12.673 -7.159 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.684 13.394 -7.941 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.466 13.843 -4.934 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.483 14.054 -6.688 1.00 0.00 H new ATOM 463 N LEU A 34 -2.189 7.693 -3.002 1.00 0.00 N ATOM 464 CA LEU A 34 -3.351 6.849 -3.261 1.00 0.00 C ATOM 465 C LEU A 34 -3.987 6.382 -1.955 1.00 0.00 C ATOM 466 O LEU A 34 -5.197 6.170 -1.883 1.00 0.00 O ATOM 467 CB LEU A 34 -2.950 5.640 -4.107 1.00 0.00 C ATOM 468 CG LEU A 34 -1.959 4.669 -3.463 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.687 3.682 -2.565 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.162 3.934 -4.531 1.00 0.00 C ATOM 0 H LEU A 34 -1.293 7.212 -3.080 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.084 7.441 -3.809 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.853 5.087 -4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.519 6.002 -5.040 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.264 5.242 -2.850 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.966 2.999 -2.115 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.212 4.224 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.405 3.114 -3.156 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.462 3.248 -4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.843 3.372 -5.171 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.610 4.655 -5.134 1.00 0.00 H new ATOM 482 N HIS A 35 -3.162 6.227 -0.924 1.00 0.00 N ATOM 483 CA HIS A 35 -3.644 5.788 0.380 1.00 0.00 C ATOM 484 C HIS A 35 -4.684 6.760 0.931 1.00 0.00 C ATOM 485 O HIS A 35 -5.669 6.348 1.543 1.00 0.00 O ATOM 486 CB HIS A 35 -2.479 5.660 1.362 1.00 0.00 C ATOM 487 CG HIS A 35 -1.855 4.299 1.378 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.511 3.176 1.839 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.629 3.881 0.985 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.715 2.128 1.730 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.567 2.529 1.214 1.00 0.00 N ATOM 0 H HIS A 35 -2.157 6.399 -0.967 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.114 4.812 0.256 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.717 6.397 1.107 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.832 5.900 2.365 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.155 4.497 0.569 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.961 1.115 2.014 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.236 1.931 1.018 1.00 0.00 H new ATOM 499 N SER A 36 -4.457 8.050 0.708 1.00 0.00 N ATOM 500 CA SER A 36 -5.371 9.081 1.186 1.00 0.00 C ATOM 501 C SER A 36 -6.520 9.285 0.203 1.00 0.00 C ATOM 502 O SER A 36 -7.039 10.392 0.058 1.00 0.00 O ATOM 503 CB SER A 36 -4.624 10.399 1.395 1.00 0.00 C ATOM 504 OG SER A 36 -3.886 10.380 2.605 1.00 0.00 O ATOM 0 H SER A 36 -3.648 8.407 0.199 1.00 0.00 H new ATOM 0 HA SER A 36 -5.784 8.752 2.139 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.950 10.576 0.557 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.335 11.225 1.412 1.00 0.00 H new ATOM 0 HG SER A 36 -3.416 11.233 2.715 1.00 0.00 H new