USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 110:sc= -0.0164 USER MOD Set 1.2: A 16 CYS SG : rot 100:sc= 1.33 USER MOD Set 1.3: A 18 CYS SG : rot 7:sc= 1.33 USER MOD Set 1.4: A 29 HIS : no HD1:sc= 0.0318 K(o=2.7,f=-0.84) USER MOD Set 1.5: A 30 THR OG1 : rot 73:sc= 0.0439 USER MOD Set 1.6: A 33 THR OG1 : rot 139:sc= 0.264 USER MOD Set 1.7: A 34 HIS :FLIP no HD1:sc= -0.303 F(o=1.9,f=2.7) USER MOD Single : A 14 ASN : amide:sc= 0.0811 K(o=0.081,f=-2.3!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -96:sc= 0.0426 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.953 -9.952 -0.446 1.00 0.00 N ATOM 98 CA PHE A 11 -3.383 -8.650 -0.122 1.00 0.00 C ATOM 99 C PHE A 11 -2.431 -8.753 1.066 1.00 0.00 C ATOM 100 O PHE A 11 -2.835 -8.587 2.217 1.00 0.00 O ATOM 101 CB PHE A 11 -4.495 -7.645 0.188 1.00 0.00 C ATOM 102 CG PHE A 11 -5.552 -7.575 -0.877 1.00 0.00 C ATOM 103 CD1 PHE A 11 -5.375 -6.778 -1.996 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.723 -8.306 -0.758 1.00 0.00 C ATOM 105 CE1 PHE A 11 -6.347 -6.711 -2.977 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.698 -8.244 -1.735 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.510 -7.446 -2.847 1.00 0.00 C ATOM 0 HA PHE A 11 -2.820 -8.303 -0.988 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.962 -7.913 1.136 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.055 -6.656 0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.467 -6.202 -2.103 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.875 -8.932 0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.197 -6.085 -3.844 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.606 -8.819 -1.630 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.270 -7.397 -3.613 1.00 0.00 H new ATOM 117 N PHE A 12 -1.163 -9.029 0.778 1.00 0.00 N ATOM 118 CA PHE A 12 -0.152 -9.156 1.822 1.00 0.00 C ATOM 119 C PHE A 12 0.657 -7.870 1.955 1.00 0.00 C ATOM 120 O PHE A 12 0.927 -7.187 0.967 1.00 0.00 O ATOM 121 CB PHE A 12 0.781 -10.330 1.517 1.00 0.00 C ATOM 122 CG PHE A 12 1.357 -10.293 0.130 1.00 0.00 C ATOM 123 CD1 PHE A 12 2.509 -9.570 -0.136 1.00 0.00 C ATOM 124 CD2 PHE A 12 0.747 -10.980 -0.907 1.00 0.00 C ATOM 125 CE1 PHE A 12 3.042 -9.534 -1.411 1.00 0.00 C ATOM 126 CE2 PHE A 12 1.276 -10.948 -2.183 1.00 0.00 C ATOM 127 CZ PHE A 12 2.424 -10.223 -2.436 1.00 0.00 C ATOM 0 H PHE A 12 -0.811 -9.169 -0.169 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.662 -9.342 2.767 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.596 -10.333 2.240 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.233 -11.263 1.650 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.996 -9.029 0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.152 -11.547 -0.716 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.941 -8.968 -1.605 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.792 -11.490 -2.982 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.838 -10.195 -3.433 1.00 0.00 H new ATOM 137 N CYS A 13 1.041 -7.545 3.185 1.00 0.00 N ATOM 138 CA CYS A 13 1.818 -6.340 3.451 1.00 0.00 C ATOM 139 C CYS A 13 3.285 -6.548 3.085 1.00 0.00 C ATOM 140 O CYS A 13 3.925 -7.489 3.553 1.00 0.00 O ATOM 141 CB CYS A 13 1.700 -5.946 4.924 1.00 0.00 C ATOM 142 SG CYS A 13 1.922 -4.165 5.237 1.00 0.00 S ATOM 0 H CYS A 13 0.827 -8.100 4.014 1.00 0.00 H new ATOM 0 HA CYS A 13 1.417 -5.536 2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.720 -6.250 5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.443 -6.500 5.498 1.00 0.00 H new ATOM 0 HG CYS A 13 0.785 -3.640 5.585 1.00 0.00 H new ATOM 147 N ASN A 14 3.812 -5.661 2.246 1.00 0.00 N ATOM 148 CA ASN A 14 5.203 -5.747 1.817 1.00 0.00 C ATOM 149 C ASN A 14 6.132 -5.125 2.855 1.00 0.00 C ATOM 150 O ASN A 14 7.160 -5.702 3.207 1.00 0.00 O ATOM 151 CB ASN A 14 5.386 -5.049 0.468 1.00 0.00 C ATOM 152 CG ASN A 14 4.246 -5.334 -0.490 1.00 0.00 C ATOM 153 OD1 ASN A 14 3.120 -4.881 -0.285 1.00 0.00 O ATOM 154 ND2 ASN A 14 4.534 -6.089 -1.544 1.00 0.00 N ATOM 0 H ASN A 14 3.296 -4.875 1.850 1.00 0.00 H new ATOM 0 HA ASN A 14 5.460 -6.801 1.711 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.464 -3.973 0.626 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.324 -5.374 0.018 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.808 -6.315 -2.223 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.482 -6.443 -1.674 1.00 0.00 H new ATOM 161 N GLU A 15 5.760 -3.944 3.341 1.00 0.00 N ATOM 162 CA GLU A 15 6.561 -3.244 4.339 1.00 0.00 C ATOM 163 C GLU A 15 6.924 -4.172 5.495 1.00 0.00 C ATOM 164 O GLU A 15 8.092 -4.296 5.863 1.00 0.00 O ATOM 165 CB GLU A 15 5.803 -2.024 4.868 1.00 0.00 C ATOM 166 CG GLU A 15 5.595 -0.938 3.826 1.00 0.00 C ATOM 167 CD GLU A 15 6.834 -0.091 3.610 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.745 -0.544 2.887 1.00 0.00 O ATOM 169 OE2 GLU A 15 6.891 1.027 4.165 1.00 0.00 O ATOM 0 H GLU A 15 4.911 -3.453 3.060 1.00 0.00 H new ATOM 0 HA GLU A 15 7.482 -2.912 3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.832 -2.345 5.245 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.350 -1.605 5.713 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.304 -1.397 2.881 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.770 -0.296 4.135 1.00 0.00 H new ATOM 176 N CYS A 16 5.913 -4.821 6.063 1.00 0.00 N ATOM 177 CA CYS A 16 6.123 -5.737 7.178 1.00 0.00 C ATOM 178 C CYS A 16 5.727 -7.160 6.795 1.00 0.00 C ATOM 179 O CYS A 16 5.167 -7.392 5.723 1.00 0.00 O ATOM 180 CB CYS A 16 5.318 -5.283 8.397 1.00 0.00 C ATOM 181 SG CYS A 16 3.519 -5.514 8.229 1.00 0.00 S ATOM 0 H CYS A 16 4.940 -4.730 5.770 1.00 0.00 H new ATOM 0 HA CYS A 16 7.184 -5.728 7.428 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.664 -5.833 9.272 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.522 -4.228 8.582 1.00 0.00 H new ATOM 0 HG CYS A 16 3.158 -6.589 8.865 1.00 0.00 H new ATOM 186 N ASP A 17 6.022 -8.108 7.677 1.00 0.00 N ATOM 187 CA ASP A 17 5.696 -9.509 7.432 1.00 0.00 C ATOM 188 C ASP A 17 4.298 -9.838 7.944 1.00 0.00 C ATOM 189 O ASP A 17 4.132 -10.302 9.073 1.00 0.00 O ATOM 190 CB ASP A 17 6.726 -10.419 8.103 1.00 0.00 C ATOM 191 CG ASP A 17 6.731 -11.817 7.518 1.00 0.00 C ATOM 192 OD1 ASP A 17 5.635 -12.377 7.309 1.00 0.00 O ATOM 193 OD2 ASP A 17 7.832 -12.353 7.269 1.00 0.00 O ATOM 0 H ASP A 17 6.486 -7.933 8.568 1.00 0.00 H new ATOM 0 HA ASP A 17 5.719 -9.680 6.356 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.718 -9.980 7.997 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.515 -10.476 9.171 1.00 0.00 H new ATOM 198 N CYS A 18 3.295 -9.595 7.108 1.00 0.00 N ATOM 199 CA CYS A 18 1.909 -9.864 7.477 1.00 0.00 C ATOM 200 C CYS A 18 1.069 -10.174 6.242 1.00 0.00 C ATOM 201 O CYS A 18 1.541 -10.056 5.112 1.00 0.00 O ATOM 202 CB CYS A 18 1.317 -8.669 8.225 1.00 0.00 C ATOM 203 SG CYS A 18 2.102 -8.335 9.820 1.00 0.00 S ATOM 0 H CYS A 18 3.415 -9.212 6.170 1.00 0.00 H new ATOM 0 HA CYS A 18 1.895 -10.735 8.132 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.403 -7.782 7.597 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.253 -8.845 8.385 1.00 0.00 H new ATOM 0 HG CYS A 18 3.143 -9.101 9.960 1.00 0.00 H new ATOM 209 N ARG A 19 -0.179 -10.572 6.467 1.00 0.00 N ATOM 210 CA ARG A 19 -1.085 -10.901 5.374 1.00 0.00 C ATOM 211 C ARG A 19 -2.535 -10.634 5.769 1.00 0.00 C ATOM 212 O ARG A 19 -2.861 -10.550 6.953 1.00 0.00 O ATOM 213 CB ARG A 19 -0.918 -12.367 4.968 1.00 0.00 C ATOM 214 CG ARG A 19 0.513 -12.743 4.619 1.00 0.00 C ATOM 215 CD ARG A 19 0.575 -14.061 3.864 1.00 0.00 C ATOM 216 NE ARG A 19 0.082 -13.932 2.496 1.00 0.00 N ATOM 217 CZ ARG A 19 0.166 -14.900 1.589 1.00 0.00 C ATOM 218 NH1 ARG A 19 0.721 -16.062 1.905 1.00 0.00 N ATOM 219 NH2 ARG A 19 -0.305 -14.706 0.364 1.00 0.00 N ATOM 0 H ARG A 19 -0.585 -10.674 7.397 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.835 -10.265 4.525 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.263 -13.003 5.783 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.558 -12.573 4.110 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.960 -11.954 4.014 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.104 -12.818 5.532 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.604 -14.420 3.846 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.015 -14.810 4.393 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.351 -13.050 2.221 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.085 -16.214 2.846 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.784 -16.803 1.207 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.732 -13.813 0.117 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.240 -15.450 -0.331 1.00 0.00 H new ATOM 233 N PHE A 20 -3.400 -10.502 4.769 1.00 0.00 N ATOM 234 CA PHE A 20 -4.815 -10.243 5.012 1.00 0.00 C ATOM 235 C PHE A 20 -5.679 -10.890 3.934 1.00 0.00 C ATOM 236 O PHE A 20 -5.175 -11.332 2.901 1.00 0.00 O ATOM 237 CB PHE A 20 -5.079 -8.736 5.056 1.00 0.00 C ATOM 238 CG PHE A 20 -4.382 -8.039 6.190 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.992 -7.925 7.429 1.00 0.00 C ATOM 240 CD2 PHE A 20 -3.119 -7.498 6.017 1.00 0.00 C ATOM 241 CE1 PHE A 20 -4.354 -7.283 8.474 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.475 -6.855 7.058 1.00 0.00 C ATOM 243 CZ PHE A 20 -3.094 -6.749 8.288 1.00 0.00 C ATOM 0 H PHE A 20 -3.147 -10.570 3.783 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.079 -10.680 5.975 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.758 -8.291 4.114 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.152 -8.565 5.140 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.977 -8.342 7.580 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.631 -7.579 5.057 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.840 -7.199 9.435 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.490 -6.437 6.910 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.593 -6.249 9.104 1.00 0.00 H new ATOM 253 N SER A 21 -6.984 -10.944 4.183 1.00 0.00 N ATOM 254 CA SER A 21 -7.918 -11.541 3.237 1.00 0.00 C ATOM 255 C SER A 21 -8.437 -10.497 2.253 1.00 0.00 C ATOM 256 O SER A 21 -8.388 -10.695 1.039 1.00 0.00 O ATOM 257 CB SER A 21 -9.091 -12.182 3.982 1.00 0.00 C ATOM 258 OG SER A 21 -8.673 -13.334 4.695 1.00 0.00 O ATOM 0 H SER A 21 -7.418 -10.581 5.032 1.00 0.00 H new ATOM 0 HA SER A 21 -7.387 -12.311 2.677 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.525 -11.460 4.674 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.872 -12.453 3.272 1.00 0.00 H new ATOM 0 HG SER A 21 -9.440 -13.725 5.164 1.00 0.00 H new ATOM 264 N GLU A 22 -8.933 -9.385 2.786 1.00 0.00 N ATOM 265 CA GLU A 22 -9.462 -8.309 1.955 1.00 0.00 C ATOM 266 C GLU A 22 -8.426 -7.203 1.774 1.00 0.00 C ATOM 267 O GLU A 22 -7.426 -7.153 2.488 1.00 0.00 O ATOM 268 CB GLU A 22 -10.736 -7.734 2.576 1.00 0.00 C ATOM 269 CG GLU A 22 -11.830 -8.767 2.788 1.00 0.00 C ATOM 270 CD GLU A 22 -13.062 -8.184 3.451 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.921 -7.189 4.194 1.00 0.00 O ATOM 272 OE2 GLU A 22 -14.167 -8.721 3.228 1.00 0.00 O ATOM 0 H GLU A 22 -8.980 -9.205 3.789 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.700 -8.724 0.976 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.489 -7.277 3.534 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.117 -6.940 1.933 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -12.109 -9.198 1.826 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.442 -9.580 3.401 1.00 0.00 H new ATOM 279 N GLU A 23 -8.676 -6.319 0.813 1.00 0.00 N ATOM 280 CA GLU A 23 -7.764 -5.215 0.537 1.00 0.00 C ATOM 281 C GLU A 23 -7.926 -4.105 1.572 1.00 0.00 C ATOM 282 O GLU A 23 -6.975 -3.387 1.881 1.00 0.00 O ATOM 283 CB GLU A 23 -8.013 -4.658 -0.867 1.00 0.00 C ATOM 284 CG GLU A 23 -9.332 -3.917 -1.003 1.00 0.00 C ATOM 285 CD GLU A 23 -10.473 -4.828 -1.411 1.00 0.00 C ATOM 286 OE1 GLU A 23 -10.204 -5.873 -2.040 1.00 0.00 O ATOM 287 OE2 GLU A 23 -11.637 -4.497 -1.101 1.00 0.00 O ATOM 0 H GLU A 23 -9.501 -6.346 0.214 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.744 -5.596 0.594 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.198 -3.984 -1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.992 -5.479 -1.583 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.575 -3.439 -0.054 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.224 -3.123 -1.742 1.00 0.00 H new ATOM 294 N ALA A 24 -9.137 -3.970 2.103 1.00 0.00 N ATOM 295 CA ALA A 24 -9.423 -2.950 3.103 1.00 0.00 C ATOM 296 C ALA A 24 -8.720 -3.260 4.420 1.00 0.00 C ATOM 297 O ALA A 24 -8.030 -2.409 4.982 1.00 0.00 O ATOM 298 CB ALA A 24 -10.924 -2.829 3.320 1.00 0.00 C ATOM 0 H ALA A 24 -9.936 -4.555 1.857 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.043 -1.998 2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.123 -2.063 4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.406 -2.553 2.382 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.320 -3.785 3.664 1.00 0.00 H new ATOM 304 N SER A 25 -8.900 -4.484 4.908 1.00 0.00 N ATOM 305 CA SER A 25 -8.286 -4.904 6.162 1.00 0.00 C ATOM 306 C SER A 25 -6.827 -4.464 6.228 1.00 0.00 C ATOM 307 O SER A 25 -6.328 -4.085 7.288 1.00 0.00 O ATOM 308 CB SER A 25 -8.379 -6.424 6.315 1.00 0.00 C ATOM 309 OG SER A 25 -8.345 -6.802 7.681 1.00 0.00 O ATOM 0 H SER A 25 -9.466 -5.201 4.454 1.00 0.00 H new ATOM 0 HA SER A 25 -8.828 -4.429 6.980 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.301 -6.783 5.858 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.554 -6.897 5.783 1.00 0.00 H new ATOM 0 HG SER A 25 -7.428 -7.038 7.932 1.00 0.00 H new ATOM 315 N LEU A 26 -6.148 -4.516 5.087 1.00 0.00 N ATOM 316 CA LEU A 26 -4.746 -4.122 5.013 1.00 0.00 C ATOM 317 C LEU A 26 -4.596 -2.611 5.158 1.00 0.00 C ATOM 318 O LEU A 26 -3.701 -2.128 5.852 1.00 0.00 O ATOM 319 CB LEU A 26 -4.136 -4.582 3.687 1.00 0.00 C ATOM 320 CG LEU A 26 -2.769 -3.993 3.337 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.655 -4.834 3.940 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.604 -3.889 1.828 1.00 0.00 C ATOM 0 H LEU A 26 -6.546 -4.827 4.201 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.216 -4.601 5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.047 -5.668 3.709 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.832 -4.335 2.885 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.708 -2.990 3.759 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.690 -4.399 3.680 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.763 -4.857 5.024 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.713 -5.849 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.626 -3.468 1.597 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.686 -4.881 1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.382 -3.244 1.421 1.00 0.00 H new ATOM 334 N LYS A 27 -5.479 -1.868 4.499 1.00 0.00 N ATOM 335 CA LYS A 27 -5.449 -0.412 4.556 1.00 0.00 C ATOM 336 C LYS A 27 -5.393 0.075 6.001 1.00 0.00 C ATOM 337 O LYS A 27 -4.510 0.849 6.371 1.00 0.00 O ATOM 338 CB LYS A 27 -6.678 0.173 3.857 1.00 0.00 C ATOM 339 CG LYS A 27 -6.797 -0.231 2.398 1.00 0.00 C ATOM 340 CD LYS A 27 -6.086 0.755 1.487 1.00 0.00 C ATOM 341 CE LYS A 27 -6.402 0.489 0.023 1.00 0.00 C ATOM 342 NZ LYS A 27 -5.792 -0.783 -0.454 1.00 0.00 N ATOM 0 H LYS A 27 -6.225 -2.251 3.919 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.550 -0.072 4.041 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.574 -0.147 4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.640 1.260 3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.374 -1.226 2.259 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.849 -0.290 2.121 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.384 1.771 1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.010 0.688 1.646 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.483 0.447 -0.113 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.036 1.317 -0.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.030 -0.928 -1.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.759 -0.734 -0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.160 -1.577 0.108 1.00 0.00 H new ATOM 356 N ARG A 28 -6.340 -0.384 6.812 1.00 0.00 N ATOM 357 CA ARG A 28 -6.398 0.005 8.216 1.00 0.00 C ATOM 358 C ARG A 28 -5.109 -0.376 8.939 1.00 0.00 C ATOM 359 O ARG A 28 -4.541 0.425 9.683 1.00 0.00 O ATOM 360 CB ARG A 28 -7.594 -0.657 8.902 1.00 0.00 C ATOM 361 CG ARG A 28 -8.137 0.137 10.079 1.00 0.00 C ATOM 362 CD ARG A 28 -9.146 -0.672 10.879 1.00 0.00 C ATOM 363 NE ARG A 28 -9.620 0.053 12.055 1.00 0.00 N ATOM 364 CZ ARG A 28 -10.461 1.080 11.996 1.00 0.00 C ATOM 365 NH1 ARG A 28 -10.918 1.500 10.825 1.00 0.00 N ATOM 366 NH2 ARG A 28 -10.846 1.688 13.111 1.00 0.00 N ATOM 0 H ARG A 28 -7.078 -1.026 6.521 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.515 1.088 8.262 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.390 -0.797 8.171 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.301 -1.648 9.248 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.314 0.437 10.727 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.607 1.051 9.717 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.994 -0.925 10.243 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.691 -1.612 11.192 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.287 -0.245 12.972 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.624 1.035 9.966 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.564 2.289 10.783 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.496 1.367 14.014 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.492 2.476 13.065 1.00 0.00 H new ATOM 380 N HIS A 29 -4.653 -1.605 8.717 1.00 0.00 N ATOM 381 CA HIS A 29 -3.431 -2.093 9.347 1.00 0.00 C ATOM 382 C HIS A 29 -2.256 -1.169 9.042 1.00 0.00 C ATOM 383 O HIS A 29 -1.505 -0.784 9.939 1.00 0.00 O ATOM 384 CB HIS A 29 -3.117 -3.511 8.870 1.00 0.00 C ATOM 385 CG HIS A 29 -1.660 -3.851 8.922 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.058 -4.421 10.024 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.683 -3.701 7.997 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.227 -4.604 9.776 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.480 -4.176 8.552 1.00 0.00 N ATOM 0 H HIS A 29 -5.111 -2.281 8.106 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.589 -2.107 10.425 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.670 -4.223 9.483 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.473 -3.628 7.846 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.797 -3.285 7.007 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.948 -5.031 10.458 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.391 -4.195 8.094 1.00 0.00 H new ATOM 397 N THR A 30 -2.102 -0.817 7.769 1.00 0.00 N ATOM 398 CA THR A 30 -1.017 0.060 7.345 1.00 0.00 C ATOM 399 C THR A 30 -1.201 1.468 7.897 1.00 0.00 C ATOM 400 O THR A 30 -0.252 2.083 8.386 1.00 0.00 O ATOM 401 CB THR A 30 -0.921 0.131 5.809 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.692 -1.176 5.271 1.00 0.00 O ATOM 403 CG2 THR A 30 0.201 1.065 5.380 1.00 0.00 C ATOM 0 H THR A 30 -2.715 -1.126 7.014 1.00 0.00 H new ATOM 0 HA THR A 30 -0.094 -0.364 7.740 1.00 0.00 H new ATOM 0 HB THR A 30 -1.864 0.521 5.426 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.514 -1.705 5.335 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.250 1.099 4.292 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.009 2.066 5.766 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.149 0.700 5.774 1.00 0.00 H new ATOM 411 N LEU A 31 -2.426 1.975 7.817 1.00 0.00 N ATOM 412 CA LEU A 31 -2.735 3.313 8.310 1.00 0.00 C ATOM 413 C LEU A 31 -2.441 3.424 9.803 1.00 0.00 C ATOM 414 O LEU A 31 -1.966 4.456 10.276 1.00 0.00 O ATOM 415 CB LEU A 31 -4.202 3.652 8.040 1.00 0.00 C ATOM 416 CG LEU A 31 -4.764 4.853 8.801 1.00 0.00 C ATOM 417 CD1 LEU A 31 -4.272 6.153 8.185 1.00 0.00 C ATOM 418 CD2 LEU A 31 -6.285 4.810 8.816 1.00 0.00 C ATOM 0 H LEU A 31 -3.222 1.480 7.415 1.00 0.00 H new ATOM 0 HA LEU A 31 -2.102 4.024 7.780 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.321 3.836 6.972 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.807 2.778 8.283 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.409 4.805 9.830 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.682 6.997 8.740 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.183 6.186 8.227 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.597 6.209 7.146 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.668 5.672 9.362 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.660 4.833 7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.618 3.894 9.304 1.00 0.00 H new ATOM 430 N GLN A 32 -2.726 2.354 10.538 1.00 0.00 N ATOM 431 CA GLN A 32 -2.491 2.331 11.977 1.00 0.00 C ATOM 432 C GLN A 32 -1.062 1.897 12.288 1.00 0.00 C ATOM 433 O GLN A 32 -0.267 2.674 12.819 1.00 0.00 O ATOM 434 CB GLN A 32 -3.483 1.390 12.662 1.00 0.00 C ATOM 435 CG GLN A 32 -4.836 2.027 12.934 1.00 0.00 C ATOM 436 CD GLN A 32 -4.736 3.258 13.813 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.617 4.380 13.318 1.00 0.00 O ATOM 438 NE2 GLN A 32 -4.783 3.056 15.124 1.00 0.00 N ATOM 0 H GLN A 32 -3.120 1.492 10.161 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.636 3.341 12.360 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.625 0.508 12.038 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.055 1.048 13.605 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.302 2.299 11.987 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.488 1.296 13.412 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.882 2.109 15.491 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.720 3.847 15.765 1.00 0.00 H new ATOM 447 N THR A 33 -0.742 0.651 11.956 1.00 0.00 N ATOM 448 CA THR A 33 0.591 0.113 12.201 1.00 0.00 C ATOM 449 C THR A 33 1.666 1.016 11.609 1.00 0.00 C ATOM 450 O THR A 33 2.606 1.413 12.299 1.00 0.00 O ATOM 451 CB THR A 33 0.742 -1.302 11.611 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.211 -2.187 12.209 1.00 0.00 O ATOM 453 CG2 THR A 33 2.149 -1.835 11.839 1.00 0.00 C ATOM 0 H THR A 33 -1.387 -0.005 11.517 1.00 0.00 H new ATOM 0 HA THR A 33 0.718 0.063 13.282 1.00 0.00 H new ATOM 0 HB THR A 33 0.560 -1.246 10.538 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.585 -2.777 11.522 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.232 -2.835 11.414 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.871 -1.175 11.358 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.353 -1.877 12.909 1.00 0.00 H new ATOM 461 N HIS A 34 1.522 1.338 10.327 1.00 0.00 N ATOM 462 CA HIS A 34 2.482 2.197 9.643 1.00 0.00 C ATOM 463 C HIS A 34 1.955 3.625 9.538 1.00 0.00 C ATOM 464 O HIS A 34 0.799 3.896 9.863 1.00 0.00 O ATOM 465 CB HIS A 34 2.784 1.649 8.248 1.00 0.00 C ATOM 466 CG HIS A 34 3.081 0.181 8.232 1.00 0.00 C ATOM 467 ND1 HIS A 34 2.516 -0.829 7.530 1.00 0.00 N flip ATOM 468 CD2 HIS A 34 4.063 -0.397 9.009 1.00 0.00 C flip ATOM 469 CE1 HIS A 34 3.162 -1.986 7.890 1.00 0.00 C flip ATOM 470 NE2 HIS A 34 4.091 -1.698 8.783 1.00 0.00 N flip ATOM 0 H HIS A 34 0.751 1.017 9.742 1.00 0.00 H new ATOM 0 HA HIS A 34 3.402 2.210 10.228 1.00 0.00 H new ATOM 0 HB2 HIS A 34 1.932 1.846 7.597 1.00 0.00 H new ATOM 0 HB3 HIS A 34 3.635 2.188 7.831 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.708 0.132 9.695 1.00 0.00 H new ATOM 0 HE1 HIS A 34 2.945 -2.972 7.505 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.723 -2.367 9.223 1.00 0.00 H new