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 158:sc= 1.05 USER MOD Set 1.2: A 16 CYS SG : rot -49:sc= 0.738 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -2.09! K(o=-0.91!,f=-1.4) USER MOD Set 1.4: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.5: A 33 THR OG1 : rot 139:sc= 0.404 USER MOD Set 1.6: A 34 HIS : no HD1:sc= -1.01 K(o=-0.91,f=-2.7) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 18 CYS SG : rot -127:sc= 0.212 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.26 X(o=-1.3,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.840 -10.211 -0.475 1.00 0.00 N ATOM 98 CA PHE A 11 -3.155 -8.957 -0.186 1.00 0.00 C ATOM 99 C PHE A 11 -2.244 -9.103 1.030 1.00 0.00 C ATOM 100 O PHE A 11 -2.711 -9.323 2.147 1.00 0.00 O ATOM 101 CB PHE A 11 -4.172 -7.840 0.057 1.00 0.00 C ATOM 102 CG PHE A 11 -5.179 -7.696 -1.049 1.00 0.00 C ATOM 103 CD1 PHE A 11 -4.766 -7.531 -2.362 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.537 -7.725 -0.776 1.00 0.00 C ATOM 105 CE1 PHE A 11 -5.691 -7.397 -3.381 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.465 -7.592 -1.791 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.042 -7.429 -3.095 1.00 0.00 C ATOM 0 HA PHE A 11 -2.542 -8.700 -1.050 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.697 -8.034 0.992 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.641 -6.896 0.179 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.711 -7.507 -2.591 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.874 -7.853 0.242 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.357 -7.267 -4.400 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.521 -7.616 -1.564 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.766 -7.327 -3.890 1.00 0.00 H new ATOM 117 N PHE A 12 -0.940 -8.979 0.802 1.00 0.00 N ATOM 118 CA PHE A 12 0.038 -9.098 1.877 1.00 0.00 C ATOM 119 C PHE A 12 0.828 -7.803 2.040 1.00 0.00 C ATOM 120 O PHE A 12 1.277 -7.208 1.060 1.00 0.00 O ATOM 121 CB PHE A 12 0.994 -10.260 1.599 1.00 0.00 C ATOM 122 CG PHE A 12 1.629 -10.201 0.240 1.00 0.00 C ATOM 123 CD1 PHE A 12 0.942 -10.641 -0.880 1.00 0.00 C ATOM 124 CD2 PHE A 12 2.913 -9.705 0.081 1.00 0.00 C ATOM 125 CE1 PHE A 12 1.525 -10.589 -2.132 1.00 0.00 C ATOM 126 CE2 PHE A 12 3.501 -9.650 -1.168 1.00 0.00 C ATOM 127 CZ PHE A 12 2.806 -10.091 -2.277 1.00 0.00 C ATOM 0 H PHE A 12 -0.537 -8.796 -0.117 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.501 -9.293 2.804 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.777 -10.265 2.357 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.450 -11.199 1.696 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.060 -11.029 -0.773 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.461 -9.357 0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.980 -10.937 -2.997 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.503 -9.263 -1.277 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.262 -10.047 -3.255 1.00 0.00 H new ATOM 137 N CYS A 13 0.993 -7.370 3.286 1.00 0.00 N ATOM 138 CA CYS A 13 1.727 -6.145 3.579 1.00 0.00 C ATOM 139 C CYS A 13 3.192 -6.278 3.173 1.00 0.00 C ATOM 140 O CYS A 13 3.853 -7.259 3.512 1.00 0.00 O ATOM 141 CB CYS A 13 1.627 -5.811 5.069 1.00 0.00 C ATOM 142 SG CYS A 13 2.394 -4.223 5.528 1.00 0.00 S ATOM 0 H CYS A 13 0.628 -7.850 4.109 1.00 0.00 H new ATOM 0 HA CYS A 13 1.281 -5.336 3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.576 -5.791 5.356 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.099 -6.609 5.642 1.00 0.00 H new ATOM 0 HG CYS A 13 1.886 -3.804 6.649 1.00 0.00 H new ATOM 147 N ASN A 14 3.691 -5.284 2.446 1.00 0.00 N ATOM 148 CA ASN A 14 5.077 -5.290 1.993 1.00 0.00 C ATOM 149 C ASN A 14 6.003 -4.731 3.069 1.00 0.00 C ATOM 150 O ASN A 14 7.073 -5.282 3.328 1.00 0.00 O ATOM 151 CB ASN A 14 5.219 -4.473 0.708 1.00 0.00 C ATOM 152 CG ASN A 14 4.122 -4.777 -0.295 1.00 0.00 C ATOM 153 OD1 ASN A 14 3.766 -5.935 -0.510 1.00 0.00 O ATOM 154 ND2 ASN A 14 3.581 -3.734 -0.913 1.00 0.00 N ATOM 0 H ASN A 14 3.157 -4.464 2.158 1.00 0.00 H new ATOM 0 HA ASN A 14 5.363 -6.322 1.793 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.200 -3.411 0.952 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.189 -4.679 0.255 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.838 -3.876 -1.598 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.908 -2.791 -0.703 1.00 0.00 H new ATOM 161 N GLU A 15 5.583 -3.635 3.693 1.00 0.00 N ATOM 162 CA GLU A 15 6.375 -3.002 4.741 1.00 0.00 C ATOM 163 C GLU A 15 6.790 -4.020 5.799 1.00 0.00 C ATOM 164 O GLU A 15 7.978 -4.208 6.065 1.00 0.00 O ATOM 165 CB GLU A 15 5.584 -1.866 5.393 1.00 0.00 C ATOM 166 CG GLU A 15 5.220 -0.748 4.431 1.00 0.00 C ATOM 167 CD GLU A 15 4.804 0.524 5.145 1.00 0.00 C ATOM 168 OE1 GLU A 15 5.367 0.811 6.222 1.00 0.00 O ATOM 169 OE2 GLU A 15 3.916 1.231 4.626 1.00 0.00 O ATOM 0 H GLU A 15 4.699 -3.167 3.491 1.00 0.00 H new ATOM 0 HA GLU A 15 7.275 -2.592 4.283 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.670 -2.273 5.826 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.169 -1.452 6.214 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.073 -0.536 3.787 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.407 -1.080 3.785 1.00 0.00 H new ATOM 176 N CYS A 16 5.803 -4.675 6.401 1.00 0.00 N ATOM 177 CA CYS A 16 6.063 -5.674 7.431 1.00 0.00 C ATOM 178 C CYS A 16 5.632 -7.061 6.965 1.00 0.00 C ATOM 179 O CYS A 16 5.051 -7.214 5.890 1.00 0.00 O ATOM 180 CB CYS A 16 5.331 -5.307 8.723 1.00 0.00 C ATOM 181 SG CYS A 16 3.553 -5.705 8.709 1.00 0.00 S ATOM 0 H CYS A 16 4.815 -4.532 6.193 1.00 0.00 H new ATOM 0 HA CYS A 16 7.136 -5.692 7.622 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.803 -5.829 9.556 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.452 -4.239 8.906 1.00 0.00 H new ATOM 0 HG CYS A 16 3.015 -5.251 7.616 1.00 0.00 H new ATOM 186 N ASP A 17 5.919 -8.069 7.782 1.00 0.00 N ATOM 187 CA ASP A 17 5.559 -9.444 7.455 1.00 0.00 C ATOM 188 C ASP A 17 4.168 -9.782 7.981 1.00 0.00 C ATOM 189 O ASP A 17 3.974 -9.957 9.185 1.00 0.00 O ATOM 190 CB ASP A 17 6.588 -10.415 8.038 1.00 0.00 C ATOM 191 CG ASP A 17 7.019 -10.029 9.439 1.00 0.00 C ATOM 192 OD1 ASP A 17 6.163 -9.551 10.213 1.00 0.00 O ATOM 193 OD2 ASP A 17 8.211 -10.207 9.763 1.00 0.00 O ATOM 0 H ASP A 17 6.400 -7.960 8.675 1.00 0.00 H new ATOM 0 HA ASP A 17 5.551 -9.543 6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.166 -11.420 8.055 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.462 -10.447 7.388 1.00 0.00 H new ATOM 198 N CYS A 18 3.203 -9.870 7.073 1.00 0.00 N ATOM 199 CA CYS A 18 1.828 -10.185 7.445 1.00 0.00 C ATOM 200 C CYS A 18 0.958 -10.370 6.207 1.00 0.00 C ATOM 201 O CYS A 18 1.348 -9.996 5.100 1.00 0.00 O ATOM 202 CB CYS A 18 1.251 -9.078 8.328 1.00 0.00 C ATOM 203 SG CYS A 18 -0.041 -9.637 9.463 1.00 0.00 S ATOM 0 H CYS A 18 3.347 -9.728 6.073 1.00 0.00 H new ATOM 0 HA CYS A 18 1.834 -11.120 8.005 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.059 -8.631 8.907 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.844 -8.294 7.690 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.095 -8.889 9.323 1.00 0.00 H new ATOM 209 N ARG A 19 -0.222 -10.951 6.400 1.00 0.00 N ATOM 210 CA ARG A 19 -1.146 -11.189 5.298 1.00 0.00 C ATOM 211 C ARG A 19 -2.551 -10.713 5.655 1.00 0.00 C ATOM 212 O ARG A 19 -2.905 -10.615 6.830 1.00 0.00 O ATOM 213 CB ARG A 19 -1.176 -12.677 4.941 1.00 0.00 C ATOM 214 CG ARG A 19 -1.510 -13.579 6.118 1.00 0.00 C ATOM 215 CD ARG A 19 -2.155 -14.877 5.658 1.00 0.00 C ATOM 216 NE ARG A 19 -2.235 -15.859 6.736 1.00 0.00 N ATOM 217 CZ ARG A 19 -2.504 -17.145 6.539 1.00 0.00 C ATOM 218 NH1 ARG A 19 -2.717 -17.602 5.313 1.00 0.00 N ATOM 219 NH2 ARG A 19 -2.559 -17.978 7.571 1.00 0.00 N ATOM 0 H ARG A 19 -0.560 -11.265 7.309 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.796 -10.622 4.435 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.910 -12.838 4.151 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.205 -12.965 4.538 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -0.601 -13.801 6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.183 -13.058 6.798 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.156 -14.671 5.280 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.582 -15.293 4.830 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.076 -15.540 7.692 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.675 -16.966 4.517 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.923 -18.590 5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.395 -17.631 8.516 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.766 -18.965 7.419 1.00 0.00 H new ATOM 233 N PHE A 20 -3.347 -10.417 4.632 1.00 0.00 N ATOM 234 CA PHE A 20 -4.713 -9.949 4.837 1.00 0.00 C ATOM 235 C PHE A 20 -5.611 -10.366 3.676 1.00 0.00 C ATOM 236 O PHE A 20 -5.382 -9.978 2.530 1.00 0.00 O ATOM 237 CB PHE A 20 -4.735 -8.427 4.994 1.00 0.00 C ATOM 238 CG PHE A 20 -3.941 -7.934 6.169 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.472 -7.975 7.448 1.00 0.00 C ATOM 240 CD2 PHE A 20 -2.662 -7.429 5.994 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.743 -7.521 8.530 1.00 0.00 C ATOM 242 CE2 PHE A 20 -1.928 -6.973 7.074 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.469 -7.020 8.343 1.00 0.00 C ATOM 0 H PHE A 20 -3.070 -10.493 3.653 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.094 -10.407 5.750 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.345 -7.970 4.085 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.768 -8.096 5.099 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.467 -8.366 7.601 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.234 -7.391 5.003 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.169 -7.558 9.522 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.933 -6.581 6.925 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.898 -6.666 9.188 1.00 0.00 H new ATOM 253 N SER A 21 -6.633 -11.159 3.981 1.00 0.00 N ATOM 254 CA SER A 21 -7.564 -11.632 2.963 1.00 0.00 C ATOM 255 C SER A 21 -8.640 -10.588 2.683 1.00 0.00 C ATOM 256 O SER A 21 -9.809 -10.922 2.495 1.00 0.00 O ATOM 257 CB SER A 21 -8.213 -12.944 3.406 1.00 0.00 C ATOM 258 OG SER A 21 -9.013 -12.753 4.560 1.00 0.00 O ATOM 0 H SER A 21 -6.837 -11.488 4.925 1.00 0.00 H new ATOM 0 HA SER A 21 -7.003 -11.804 2.045 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.825 -13.342 2.597 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.440 -13.684 3.614 1.00 0.00 H new ATOM 0 HG SER A 21 -9.418 -13.606 4.822 1.00 0.00 H new ATOM 264 N GLU A 22 -8.235 -9.322 2.657 1.00 0.00 N ATOM 265 CA GLU A 22 -9.165 -8.228 2.401 1.00 0.00 C ATOM 266 C GLU A 22 -8.420 -6.906 2.246 1.00 0.00 C ATOM 267 O GLU A 22 -7.523 -6.592 3.028 1.00 0.00 O ATOM 268 CB GLU A 22 -10.186 -8.121 3.535 1.00 0.00 C ATOM 269 CG GLU A 22 -11.152 -6.959 3.377 1.00 0.00 C ATOM 270 CD GLU A 22 -12.135 -7.168 2.242 1.00 0.00 C ATOM 271 OE1 GLU A 22 -13.161 -7.843 2.464 1.00 0.00 O ATOM 272 OE2 GLU A 22 -11.878 -6.656 1.132 1.00 0.00 O ATOM 0 H GLU A 22 -7.270 -9.029 2.810 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.689 -8.441 1.469 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.754 -9.050 3.590 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.656 -8.015 4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.702 -6.819 4.308 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.587 -6.044 3.200 1.00 0.00 H new ATOM 279 N GLU A 23 -8.798 -6.136 1.230 1.00 0.00 N ATOM 280 CA GLU A 23 -8.165 -4.848 0.972 1.00 0.00 C ATOM 281 C GLU A 23 -8.378 -3.892 2.142 1.00 0.00 C ATOM 282 O GLU A 23 -7.441 -3.243 2.606 1.00 0.00 O ATOM 283 CB GLU A 23 -8.720 -4.230 -0.313 1.00 0.00 C ATOM 284 CG GLU A 23 -7.777 -3.233 -0.966 1.00 0.00 C ATOM 285 CD GLU A 23 -8.421 -2.493 -2.123 1.00 0.00 C ATOM 286 OE1 GLU A 23 -9.341 -3.057 -2.750 1.00 0.00 O ATOM 287 OE2 GLU A 23 -8.004 -1.348 -2.399 1.00 0.00 O ATOM 0 H GLU A 23 -9.539 -6.382 0.573 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.095 -5.016 0.853 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -8.941 -5.027 -1.023 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.663 -3.732 -0.089 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.442 -2.512 -0.220 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.890 -3.757 -1.323 1.00 0.00 H new ATOM 294 N ALA A 24 -9.618 -3.810 2.613 1.00 0.00 N ATOM 295 CA ALA A 24 -9.955 -2.936 3.729 1.00 0.00 C ATOM 296 C ALA A 24 -9.054 -3.206 4.930 1.00 0.00 C ATOM 297 O ALA A 24 -8.441 -2.289 5.476 1.00 0.00 O ATOM 298 CB ALA A 24 -11.417 -3.110 4.114 1.00 0.00 C ATOM 0 H ALA A 24 -10.406 -4.339 2.239 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.795 -1.906 3.412 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.654 -2.451 4.949 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.050 -2.859 3.263 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.596 -4.145 4.407 1.00 0.00 H new ATOM 304 N SER A 25 -8.980 -4.470 5.336 1.00 0.00 N ATOM 305 CA SER A 25 -8.158 -4.859 6.475 1.00 0.00 C ATOM 306 C SER A 25 -6.738 -4.320 6.330 1.00 0.00 C ATOM 307 O SER A 25 -6.237 -3.614 7.206 1.00 0.00 O ATOM 308 CB SER A 25 -8.125 -6.383 6.610 1.00 0.00 C ATOM 309 OG SER A 25 -9.229 -6.852 7.365 1.00 0.00 O ATOM 0 H SER A 25 -9.479 -5.241 4.893 1.00 0.00 H new ATOM 0 HA SER A 25 -8.601 -4.430 7.374 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.137 -6.839 5.620 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.196 -6.689 7.090 1.00 0.00 H new ATOM 0 HG SER A 25 -9.186 -7.829 7.435 1.00 0.00 H new ATOM 315 N LEU A 26 -6.095 -4.658 5.218 1.00 0.00 N ATOM 316 CA LEU A 26 -4.732 -4.209 4.956 1.00 0.00 C ATOM 317 C LEU A 26 -4.648 -2.686 4.969 1.00 0.00 C ATOM 318 O LEU A 26 -3.973 -2.097 5.813 1.00 0.00 O ATOM 319 CB LEU A 26 -4.247 -4.746 3.608 1.00 0.00 C ATOM 320 CG LEU A 26 -2.917 -4.185 3.102 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.750 -4.886 3.779 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.821 -4.325 1.589 1.00 0.00 C ATOM 0 H LEU A 26 -6.495 -5.241 4.483 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.090 -4.597 5.747 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.157 -5.830 3.682 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.013 -4.540 2.860 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.872 -3.125 3.353 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.812 -4.474 3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.810 -4.735 4.857 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.790 -5.953 3.560 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.869 -3.921 1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.888 -5.378 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.638 -3.776 1.120 1.00 0.00 H new ATOM 334 N LYS A 27 -5.342 -2.052 4.029 1.00 0.00 N ATOM 335 CA LYS A 27 -5.350 -0.597 3.933 1.00 0.00 C ATOM 336 C LYS A 27 -5.420 0.039 5.318 1.00 0.00 C ATOM 337 O LYS A 27 -4.728 1.017 5.598 1.00 0.00 O ATOM 338 CB LYS A 27 -6.534 -0.129 3.085 1.00 0.00 C ATOM 339 CG LYS A 27 -6.231 -0.071 1.597 1.00 0.00 C ATOM 340 CD LYS A 27 -7.495 0.136 0.779 1.00 0.00 C ATOM 341 CE LYS A 27 -7.890 1.604 0.726 1.00 0.00 C ATOM 342 NZ LYS A 27 -8.890 1.870 -0.345 1.00 0.00 N ATOM 0 H LYS A 27 -5.906 -2.524 3.323 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.422 -0.284 3.455 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.376 -0.801 3.250 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.844 0.860 3.423 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.531 0.741 1.399 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.743 -0.995 1.288 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.340 -0.237 -0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.309 -0.446 1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.301 1.905 1.690 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.003 2.213 0.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.134 2.881 -0.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.489 1.607 -1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.747 1.308 -0.167 1.00 0.00 H new ATOM 356 N ARG A 28 -6.260 -0.524 6.181 1.00 0.00 N ATOM 357 CA ARG A 28 -6.420 -0.012 7.536 1.00 0.00 C ATOM 358 C ARG A 28 -5.198 -0.340 8.389 1.00 0.00 C ATOM 359 O ARG A 28 -4.826 0.425 9.280 1.00 0.00 O ATOM 360 CB ARG A 28 -7.677 -0.599 8.181 1.00 0.00 C ATOM 361 CG ARG A 28 -8.076 0.091 9.476 1.00 0.00 C ATOM 362 CD ARG A 28 -9.378 -0.468 10.027 1.00 0.00 C ATOM 363 NE ARG A 28 -10.493 -0.266 9.106 1.00 0.00 N ATOM 364 CZ ARG A 28 -10.779 -1.092 8.105 1.00 0.00 C ATOM 365 NH1 ARG A 28 -10.036 -2.171 7.899 1.00 0.00 N ATOM 366 NH2 ARG A 28 -11.811 -0.841 7.310 1.00 0.00 N ATOM 0 H ARG A 28 -6.840 -1.335 5.965 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.522 1.072 7.478 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.504 -0.531 7.474 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.513 -1.658 8.379 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.284 -0.033 10.215 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.184 1.161 9.301 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.260 -1.533 10.225 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.604 0.011 10.980 1.00 0.00 H new ATOM 0 HE ARG A 28 -11.085 0.554 9.238 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.243 -2.368 8.510 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.257 -2.804 7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.386 -0.013 7.467 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.029 -1.476 6.542 1.00 0.00 H new ATOM 380 N HIS A 29 -4.577 -1.481 8.110 1.00 0.00 N ATOM 381 CA HIS A 29 -3.396 -1.910 8.851 1.00 0.00 C ATOM 382 C HIS A 29 -2.213 -0.990 8.569 1.00 0.00 C ATOM 383 O HIS A 29 -1.646 -0.390 9.483 1.00 0.00 O ATOM 384 CB HIS A 29 -3.035 -3.351 8.487 1.00 0.00 C ATOM 385 CG HIS A 29 -1.580 -3.665 8.656 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.090 -4.421 9.700 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.507 -3.321 7.906 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.222 -4.528 9.585 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.600 -3.869 8.504 1.00 0.00 N ATOM 0 H HIS A 29 -4.872 -2.125 7.376 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.627 -1.859 9.915 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.619 -4.031 9.107 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.321 -3.538 7.452 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.652 -4.833 10.445 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.520 -2.726 7.005 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.874 -5.063 10.260 1.00 0.00 H new ATOM 397 N THR A 30 -1.843 -0.883 7.296 1.00 0.00 N ATOM 398 CA THR A 30 -0.727 -0.037 6.893 1.00 0.00 C ATOM 399 C THR A 30 -0.904 1.388 7.404 1.00 0.00 C ATOM 400 O THR A 30 0.053 2.162 7.458 1.00 0.00 O ATOM 401 CB THR A 30 -0.570 -0.006 5.361 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.562 -1.340 4.842 1.00 0.00 O ATOM 403 CG2 THR A 30 0.713 0.707 4.962 1.00 0.00 C ATOM 0 H THR A 30 -2.301 -1.372 6.527 1.00 0.00 H new ATOM 0 HA THR A 30 0.172 -0.468 7.334 1.00 0.00 H new ATOM 0 HB THR A 30 -1.415 0.541 4.943 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.463 -1.311 3.867 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.802 0.716 3.876 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.690 1.732 5.333 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.568 0.185 5.391 1.00 0.00 H new ATOM 411 N LEU A 31 -2.132 1.729 7.779 1.00 0.00 N ATOM 412 CA LEU A 31 -2.434 3.062 8.287 1.00 0.00 C ATOM 413 C LEU A 31 -2.177 3.145 9.788 1.00 0.00 C ATOM 414 O LEU A 31 -1.570 4.100 10.271 1.00 0.00 O ATOM 415 CB LEU A 31 -3.889 3.426 7.986 1.00 0.00 C ATOM 416 CG LEU A 31 -4.412 4.703 8.646 1.00 0.00 C ATOM 417 CD1 LEU A 31 -3.883 5.932 7.922 1.00 0.00 C ATOM 418 CD2 LEU A 31 -5.933 4.708 8.667 1.00 0.00 C ATOM 0 H LEU A 31 -2.935 1.101 7.741 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.777 3.772 7.786 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.002 3.527 6.906 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.522 2.595 8.296 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.055 4.730 9.675 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.265 6.831 8.405 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.794 5.935 7.959 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.211 5.911 6.883 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.287 5.624 9.140 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.311 4.657 7.646 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.292 3.846 9.230 1.00 0.00 H new ATOM 430 N GLN A 32 -2.641 2.136 10.519 1.00 0.00 N ATOM 431 CA GLN A 32 -2.459 2.094 11.965 1.00 0.00 C ATOM 432 C GLN A 32 -1.070 1.576 12.324 1.00 0.00 C ATOM 433 O GLN A 32 -0.267 2.288 12.928 1.00 0.00 O ATOM 434 CB GLN A 32 -3.528 1.210 12.609 1.00 0.00 C ATOM 435 CG GLN A 32 -3.437 1.152 14.125 1.00 0.00 C ATOM 436 CD GLN A 32 -2.458 0.101 14.611 1.00 0.00 C ATOM 437 OE1 GLN A 32 -1.349 0.421 15.040 1.00 0.00 O ATOM 438 NE2 GLN A 32 -2.864 -1.162 14.546 1.00 0.00 N ATOM 0 H GLN A 32 -3.145 1.337 10.134 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.558 3.110 12.348 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.513 1.581 12.326 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.441 0.200 12.209 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.135 2.128 14.505 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.424 0.942 14.537 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.792 -1.381 14.183 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.248 -1.912 14.859 1.00 0.00 H new ATOM 447 N THR A 33 -0.793 0.331 11.949 1.00 0.00 N ATOM 448 CA THR A 33 0.498 -0.283 12.233 1.00 0.00 C ATOM 449 C THR A 33 1.643 0.574 11.704 1.00 0.00 C ATOM 450 O THR A 33 2.655 0.762 12.380 1.00 0.00 O ATOM 451 CB THR A 33 0.598 -1.691 11.616 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.480 -2.509 12.085 1.00 0.00 O ATOM 453 CG2 THR A 33 1.927 -2.343 11.969 1.00 0.00 C ATOM 0 H THR A 33 -1.446 -0.272 11.448 1.00 0.00 H new ATOM 0 HA THR A 33 0.579 -0.363 13.317 1.00 0.00 H new ATOM 0 HB THR A 33 0.535 -1.594 10.532 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.832 -3.044 11.343 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.975 -3.336 11.523 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.745 -1.733 11.586 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.014 -2.428 13.052 1.00 0.00 H new ATOM 461 N HIS A 34 1.476 1.092 10.491 1.00 0.00 N ATOM 462 CA HIS A 34 2.496 1.931 9.871 1.00 0.00 C ATOM 463 C HIS A 34 1.976 3.348 9.654 1.00 0.00 C ATOM 464 O HIS A 34 0.789 3.552 9.397 1.00 0.00 O ATOM 465 CB HIS A 34 2.941 1.329 8.538 1.00 0.00 C ATOM 466 CG HIS A 34 3.308 -0.121 8.628 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.093 -0.637 9.637 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.990 -1.166 7.828 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.245 -1.937 9.453 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.585 -2.282 8.362 1.00 0.00 N ATOM 0 H HIS A 34 0.645 0.946 9.918 1.00 0.00 H new ATOM 0 HA HIS A 34 3.352 1.976 10.544 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.139 1.448 7.809 1.00 0.00 H new ATOM 0 HB3 HIS A 34 3.798 1.890 8.163 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.382 -1.129 6.936 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.812 -2.603 10.086 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.527 -3.225 7.978 1.00 0.00 H new