USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 110:sc= 0.128 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.201 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.48 K(o=-4.4,f=-6.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.27! K(o=-4.4!,f=-5.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc=-0.00279 K(o=-0.0028,f=-1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -2.28 X(o=-2.3,f=-2) USER MOD Single : A 30 GLN : amide:sc= -0.0421 K(o=-0.042,f=-0.7) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.031 -7.604 -1.696 1.00 0.00 N ATOM 144 CA ARG A 12 -6.977 -6.359 -0.940 1.00 0.00 C ATOM 145 C ARG A 12 -6.029 -5.362 -1.600 1.00 0.00 C ATOM 146 O ARG A 12 -5.172 -5.740 -2.398 1.00 0.00 O ATOM 147 CB ARG A 12 -6.529 -6.629 0.498 1.00 0.00 C ATOM 148 CG ARG A 12 -7.608 -7.259 1.364 1.00 0.00 C ATOM 149 CD ARG A 12 -7.008 -8.004 2.546 1.00 0.00 C ATOM 150 NE ARG A 12 -6.551 -7.092 3.592 1.00 0.00 N ATOM 151 CZ ARG A 12 -6.293 -7.474 4.838 1.00 0.00 C ATOM 152 NH1 ARG A 12 -6.447 -8.742 5.192 1.00 0.00 N ATOM 153 NH2 ARG A 12 -5.880 -6.585 5.733 1.00 0.00 N ATOM 0 HA ARG A 12 -7.978 -5.928 -0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.659 -7.285 0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.212 -5.691 0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.284 -6.484 1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.203 -7.947 0.763 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.750 -8.687 2.959 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.171 -8.612 2.204 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.423 -6.109 3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.764 -9.428 4.507 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.248 -9.032 6.149 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.761 -5.608 5.464 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.682 -6.879 6.690 1.00 0.00 H new ATOM 167 N TYR A 13 -6.190 -4.087 -1.262 1.00 0.00 N ATOM 168 CA TYR A 13 -5.351 -3.036 -1.825 1.00 0.00 C ATOM 169 C TYR A 13 -3.941 -3.096 -1.247 1.00 0.00 C ATOM 170 O TYR A 13 -3.735 -2.858 -0.057 1.00 0.00 O ATOM 171 CB TYR A 13 -5.967 -1.662 -1.552 1.00 0.00 C ATOM 172 CG TYR A 13 -7.432 -1.573 -1.916 1.00 0.00 C ATOM 173 CD1 TYR A 13 -7.829 -1.210 -3.197 1.00 0.00 C ATOM 174 CD2 TYR A 13 -8.419 -1.850 -0.978 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.167 -1.126 -3.534 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.759 -1.771 -1.306 1.00 0.00 C ATOM 177 CZ TYR A 13 -10.127 -1.408 -2.585 1.00 0.00 C ATOM 178 OH TYR A 13 -11.461 -1.326 -2.915 1.00 0.00 O ATOM 0 H TYR A 13 -6.893 -3.757 -0.601 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.290 -3.193 -2.902 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.849 -1.423 -0.495 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.415 -0.908 -2.113 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.079 -0.990 -3.942 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.134 -2.132 0.025 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.459 -0.841 -4.534 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.514 -1.992 -0.566 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.006 -1.557 -2.134 1.00 0.00 H new ATOM 188 N GLU A 14 -2.972 -3.418 -2.099 1.00 0.00 N ATOM 189 CA GLU A 14 -1.581 -3.510 -1.673 1.00 0.00 C ATOM 190 C GLU A 14 -0.784 -2.299 -2.151 1.00 0.00 C ATOM 191 O GLU A 14 -1.103 -1.697 -3.176 1.00 0.00 O ATOM 192 CB GLU A 14 -0.945 -4.796 -2.207 1.00 0.00 C ATOM 193 CG GLU A 14 -1.093 -5.983 -1.270 1.00 0.00 C ATOM 194 CD GLU A 14 -0.726 -7.297 -1.932 1.00 0.00 C ATOM 195 OE1 GLU A 14 -1.412 -7.686 -2.900 1.00 0.00 O ATOM 196 OE2 GLU A 14 0.247 -7.936 -1.480 1.00 0.00 O ATOM 0 H GLU A 14 -3.125 -3.619 -3.087 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.562 -3.529 -0.583 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.397 -5.043 -3.167 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.115 -4.618 -2.390 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.460 -5.832 -0.395 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.122 -6.034 -0.914 1.00 0.00 H new ATOM 203 N CYS A 15 0.254 -1.948 -1.399 1.00 0.00 N ATOM 204 CA CYS A 15 1.097 -0.809 -1.743 1.00 0.00 C ATOM 205 C CYS A 15 2.365 -1.267 -2.457 1.00 0.00 C ATOM 206 O CYS A 15 3.113 -2.100 -1.944 1.00 0.00 O ATOM 207 CB CYS A 15 1.464 -0.021 -0.484 1.00 0.00 C ATOM 208 SG CYS A 15 1.863 1.729 -0.793 1.00 0.00 S ATOM 0 H CYS A 15 0.532 -2.436 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 15 0.535 -0.163 -2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.634 -0.074 0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.319 -0.499 -0.006 1.00 0.00 H new ATOM 0 HG CYS A 15 0.919 2.481 -0.310 1.00 0.00 H new ATOM 213 N SER A 16 2.602 -0.717 -3.644 1.00 0.00 N ATOM 214 CA SER A 16 3.777 -1.071 -4.430 1.00 0.00 C ATOM 215 C SER A 16 4.980 -0.226 -4.020 1.00 0.00 C ATOM 216 O SER A 16 5.937 -0.077 -4.779 1.00 0.00 O ATOM 217 CB SER A 16 3.494 -0.885 -5.922 1.00 0.00 C ATOM 218 OG SER A 16 3.062 0.437 -6.198 1.00 0.00 O ATOM 0 H SER A 16 1.995 -0.024 -4.082 1.00 0.00 H new ATOM 0 HA SER A 16 4.009 -2.119 -4.239 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.394 -1.104 -6.496 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.731 -1.595 -6.242 1.00 0.00 H new ATOM 0 HG SER A 16 2.889 0.531 -7.158 1.00 0.00 H new ATOM 224 N LYS A 17 4.923 0.326 -2.813 1.00 0.00 N ATOM 225 CA LYS A 17 6.006 1.155 -2.298 1.00 0.00 C ATOM 226 C LYS A 17 6.565 0.577 -1.002 1.00 0.00 C ATOM 227 O LYS A 17 7.780 0.529 -0.805 1.00 0.00 O ATOM 228 CB LYS A 17 5.514 2.584 -2.061 1.00 0.00 C ATOM 229 CG LYS A 17 5.523 3.446 -3.312 1.00 0.00 C ATOM 230 CD LYS A 17 5.688 4.918 -2.974 1.00 0.00 C ATOM 231 CE LYS A 17 7.155 5.320 -2.932 1.00 0.00 C ATOM 232 NZ LYS A 17 7.686 5.622 -4.290 1.00 0.00 N ATOM 0 H LYS A 17 4.137 0.214 -2.172 1.00 0.00 H new ATOM 0 HA LYS A 17 6.803 1.170 -3.042 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.500 2.549 -1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.140 3.054 -1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.334 3.129 -3.967 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.593 3.300 -3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.165 5.523 -3.715 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.225 5.125 -2.009 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.274 6.195 -2.293 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.739 4.516 -2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.688 5.892 -4.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.596 4.780 -4.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.145 6.406 -4.708 1.00 0.00 H new ATOM 246 N CYS A 18 5.672 0.139 -0.121 1.00 0.00 N ATOM 247 CA CYS A 18 6.075 -0.437 1.156 1.00 0.00 C ATOM 248 C CYS A 18 5.547 -1.861 1.302 1.00 0.00 C ATOM 249 O CYS A 18 5.729 -2.497 2.340 1.00 0.00 O ATOM 250 CB CYS A 18 5.568 0.428 2.312 1.00 0.00 C ATOM 251 SG CYS A 18 3.757 0.622 2.356 1.00 0.00 S ATOM 0 H CYS A 18 4.663 0.172 -0.268 1.00 0.00 H new ATOM 0 HA CYS A 18 7.164 -0.468 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.899 -0.012 3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.027 1.414 2.242 1.00 0.00 H new ATOM 0 HG CYS A 18 3.333 1.002 1.187 1.00 0.00 H new ATOM 256 N GLN A 19 4.893 -2.353 0.255 1.00 0.00 N ATOM 257 CA GLN A 19 4.338 -3.702 0.267 1.00 0.00 C ATOM 258 C GLN A 19 3.397 -3.893 1.452 1.00 0.00 C ATOM 259 O GLN A 19 3.478 -4.891 2.166 1.00 0.00 O ATOM 260 CB GLN A 19 5.462 -4.738 0.321 1.00 0.00 C ATOM 261 CG GLN A 19 5.957 -5.170 -1.050 1.00 0.00 C ATOM 262 CD GLN A 19 7.183 -6.060 -0.974 1.00 0.00 C ATOM 263 OE1 GLN A 19 7.974 -5.968 -0.035 1.00 0.00 O ATOM 264 NE2 GLN A 19 7.347 -6.928 -1.965 1.00 0.00 N ATOM 0 H GLN A 19 4.734 -1.839 -0.611 1.00 0.00 H new ATOM 0 HA GLN A 19 3.769 -3.842 -0.652 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.298 -4.326 0.887 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.111 -5.615 0.864 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.159 -5.701 -1.570 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.191 -4.286 -1.643 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.667 -6.970 -2.724 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.153 -7.553 -1.968 1.00 0.00 H new ATOM 273 N ALA A 20 2.506 -2.929 1.654 1.00 0.00 N ATOM 274 CA ALA A 20 1.548 -2.992 2.752 1.00 0.00 C ATOM 275 C ALA A 20 0.158 -3.362 2.247 1.00 0.00 C ATOM 276 O ALA A 20 -0.068 -3.471 1.041 1.00 0.00 O ATOM 277 CB ALA A 20 1.506 -1.663 3.492 1.00 0.00 C ATOM 0 H ALA A 20 2.427 -2.095 1.072 1.00 0.00 H new ATOM 0 HA ALA A 20 1.874 -3.770 3.442 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.787 -1.724 4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.494 -1.439 3.894 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.207 -0.873 2.804 1.00 0.00 H new ATOM 283 N THR A 21 -0.772 -3.557 3.177 1.00 0.00 N ATOM 284 CA THR A 21 -2.140 -3.917 2.826 1.00 0.00 C ATOM 285 C THR A 21 -3.139 -2.934 3.425 1.00 0.00 C ATOM 286 O THR A 21 -2.946 -2.437 4.535 1.00 0.00 O ATOM 287 CB THR A 21 -2.487 -5.340 3.305 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.236 -5.458 4.709 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.672 -6.378 2.549 1.00 0.00 C ATOM 0 H THR A 21 -0.602 -3.472 4.179 1.00 0.00 H new ATOM 0 HA THR A 21 -2.207 -3.881 1.739 1.00 0.00 H new ATOM 0 HB THR A 21 -3.544 -5.519 3.110 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.460 -6.364 5.006 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.934 -7.375 2.904 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.888 -6.304 1.483 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.610 -6.200 2.718 1.00 0.00 H new ATOM 297 N PHE A 22 -4.207 -2.657 2.685 1.00 0.00 N ATOM 298 CA PHE A 22 -5.237 -1.732 3.144 1.00 0.00 C ATOM 299 C PHE A 22 -6.630 -2.292 2.874 1.00 0.00 C ATOM 300 O PHE A 22 -6.891 -2.849 1.809 1.00 0.00 O ATOM 301 CB PHE A 22 -5.078 -0.376 2.455 1.00 0.00 C ATOM 302 CG PHE A 22 -3.808 0.337 2.820 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.754 1.156 3.937 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.667 0.189 2.047 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.586 1.814 4.275 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.497 0.844 2.381 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.456 1.657 3.497 1.00 0.00 C ATOM 0 H PHE A 22 -4.382 -3.060 1.764 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.119 -1.601 4.220 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.106 -0.521 1.375 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.927 0.256 2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.634 1.282 4.550 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.693 -0.446 1.174 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.557 2.450 5.147 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.615 0.720 1.770 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.542 2.169 3.760 1.00 0.00 H new ATOM 317 N ASN A 23 -7.521 -2.141 3.849 1.00 0.00 N ATOM 318 CA ASN A 23 -8.888 -2.632 3.718 1.00 0.00 C ATOM 319 C ASN A 23 -9.660 -1.822 2.681 1.00 0.00 C ATOM 320 O ASN A 23 -10.316 -2.383 1.802 1.00 0.00 O ATOM 321 CB ASN A 23 -9.606 -2.570 5.068 1.00 0.00 C ATOM 322 CG ASN A 23 -9.421 -3.837 5.880 1.00 0.00 C ATOM 323 OD1 ASN A 23 -9.958 -4.891 5.538 1.00 0.00 O ATOM 324 ND2 ASN A 23 -8.657 -3.740 6.962 1.00 0.00 N ATOM 0 H ASN A 23 -7.321 -1.683 4.738 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.845 -3.669 3.384 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.231 -1.719 5.637 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.670 -2.400 4.903 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.495 -4.560 7.547 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.232 -2.846 7.208 1.00 0.00 H new ATOM 331 N LEU A 24 -9.578 -0.501 2.789 1.00 0.00 N ATOM 332 CA LEU A 24 -10.268 0.388 1.861 1.00 0.00 C ATOM 333 C LEU A 24 -9.296 0.970 0.840 1.00 0.00 C ATOM 334 O LEU A 24 -8.082 0.956 1.046 1.00 0.00 O ATOM 335 CB LEU A 24 -10.961 1.517 2.625 1.00 0.00 C ATOM 336 CG LEU A 24 -12.130 1.104 3.519 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.251 2.044 4.708 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.427 1.077 2.724 1.00 0.00 C ATOM 0 H LEU A 24 -9.040 -0.021 3.511 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.019 -0.195 1.328 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.217 2.020 3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.323 2.249 1.903 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.937 0.099 3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.089 1.734 5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.331 2.012 5.292 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.420 3.060 4.353 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.248 0.781 3.377 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.626 2.069 2.318 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.338 0.362 1.906 1.00 0.00 H new ATOM 350 N ARG A 25 -9.838 1.484 -0.259 1.00 0.00 N ATOM 351 CA ARG A 25 -9.018 2.073 -1.312 1.00 0.00 C ATOM 352 C ARG A 25 -8.622 3.503 -0.956 1.00 0.00 C ATOM 353 O ARG A 25 -7.455 3.881 -1.065 1.00 0.00 O ATOM 354 CB ARG A 25 -9.772 2.057 -2.643 1.00 0.00 C ATOM 355 CG ARG A 25 -9.038 2.772 -3.766 1.00 0.00 C ATOM 356 CD ARG A 25 -7.865 1.949 -4.277 1.00 0.00 C ATOM 357 NE ARG A 25 -7.465 2.344 -5.625 1.00 0.00 N ATOM 358 CZ ARG A 25 -8.085 1.931 -6.725 1.00 0.00 C ATOM 359 NH1 ARG A 25 -9.127 1.117 -6.637 1.00 0.00 N ATOM 360 NH2 ARG A 25 -7.662 2.334 -7.917 1.00 0.00 N ATOM 0 H ARG A 25 -10.841 1.505 -0.444 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.111 1.477 -1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.951 1.023 -2.937 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.748 2.522 -2.504 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.729 2.971 -4.585 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.679 3.738 -3.411 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.019 2.064 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.134 0.893 -4.274 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.667 2.971 -5.727 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.455 0.806 -5.723 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.601 0.802 -7.483 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.861 2.961 -7.989 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.138 2.017 -8.761 1.00 0.00 H new ATOM 374 N LYS A 26 -9.601 4.294 -0.530 1.00 0.00 N ATOM 375 CA LYS A 26 -9.356 5.682 -0.157 1.00 0.00 C ATOM 376 C LYS A 26 -8.239 5.779 0.878 1.00 0.00 C ATOM 377 O LYS A 26 -7.404 6.682 0.822 1.00 0.00 O ATOM 378 CB LYS A 26 -10.634 6.317 0.395 1.00 0.00 C ATOM 379 CG LYS A 26 -11.219 5.571 1.583 1.00 0.00 C ATOM 380 CD LYS A 26 -12.712 5.819 1.716 1.00 0.00 C ATOM 381 CE LYS A 26 -13.318 4.984 2.834 1.00 0.00 C ATOM 382 NZ LYS A 26 -14.799 5.125 2.891 1.00 0.00 N ATOM 0 H LYS A 26 -10.572 3.997 -0.434 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.046 6.223 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.421 7.344 0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.380 6.362 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.035 4.503 1.469 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.714 5.886 2.496 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.890 6.876 1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.207 5.582 0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.058 3.936 2.686 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.887 5.287 3.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.174 4.541 3.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -15.047 6.121 3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -15.213 4.812 1.990 1.00 0.00 H new ATOM 396 N HIS A 27 -8.230 4.842 1.821 1.00 0.00 N ATOM 397 CA HIS A 27 -7.215 4.821 2.868 1.00 0.00 C ATOM 398 C HIS A 27 -5.814 4.790 2.264 1.00 0.00 C ATOM 399 O HIS A 27 -4.921 5.518 2.702 1.00 0.00 O ATOM 400 CB HIS A 27 -7.417 3.611 3.779 1.00 0.00 C ATOM 401 CG HIS A 27 -8.469 3.818 4.825 1.00 0.00 C ATOM 402 ND1 HIS A 27 -8.204 3.776 6.178 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.793 4.071 4.711 1.00 0.00 C ATOM 404 CE1 HIS A 27 -9.320 3.993 6.850 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.300 4.175 5.983 1.00 0.00 N ATOM 0 H HIS A 27 -8.914 4.088 1.881 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.318 5.731 3.459 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.687 2.749 3.169 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.472 3.373 4.268 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.348 4.172 3.790 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.415 4.018 7.926 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.274 4.362 6.220 1.00 0.00 H new ATOM 413 N LEU A 28 -5.627 3.944 1.258 1.00 0.00 N ATOM 414 CA LEU A 28 -4.334 3.817 0.595 1.00 0.00 C ATOM 415 C LEU A 28 -3.886 5.155 0.014 1.00 0.00 C ATOM 416 O LEU A 28 -2.841 5.686 0.389 1.00 0.00 O ATOM 417 CB LEU A 28 -4.408 2.766 -0.515 1.00 0.00 C ATOM 418 CG LEU A 28 -3.247 2.757 -1.510 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.010 2.136 -0.881 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.636 2.009 -2.777 1.00 0.00 C ATOM 0 H LEU A 28 -6.354 3.335 0.883 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.602 3.501 1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.471 1.781 -0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.334 2.917 -1.070 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.015 3.788 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.194 2.138 -1.604 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.719 2.714 -0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.229 1.110 -0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.798 2.013 -3.474 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.895 0.980 -2.527 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.494 2.498 -3.239 1.00 0.00 H new ATOM 432 N ILE A 29 -4.685 5.694 -0.900 1.00 0.00 N ATOM 433 CA ILE A 29 -4.373 6.971 -1.529 1.00 0.00 C ATOM 434 C ILE A 29 -3.804 7.959 -0.515 1.00 0.00 C ATOM 435 O ILE A 29 -2.786 8.604 -0.767 1.00 0.00 O ATOM 436 CB ILE A 29 -5.617 7.592 -2.191 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.113 6.701 -3.331 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.303 8.990 -2.702 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.567 6.924 -3.684 1.00 0.00 C ATOM 0 H ILE A 29 -5.553 5.266 -1.222 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.625 6.770 -2.296 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.408 7.669 -1.445 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.501 6.882 -4.215 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.971 5.657 -3.053 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.192 9.416 -3.167 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.992 9.621 -1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.499 8.937 -3.436 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.850 6.259 -4.500 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.189 6.715 -2.814 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.712 7.959 -3.993 1.00 0.00 H new ATOM 451 N GLN A 30 -4.467 8.069 0.631 1.00 0.00 N ATOM 452 CA GLN A 30 -4.026 8.977 1.683 1.00 0.00 C ATOM 453 C GLN A 30 -2.670 8.552 2.236 1.00 0.00 C ATOM 454 O GLN A 30 -1.781 9.382 2.434 1.00 0.00 O ATOM 455 CB GLN A 30 -5.058 9.024 2.812 1.00 0.00 C ATOM 456 CG GLN A 30 -4.714 10.016 3.910 1.00 0.00 C ATOM 457 CD GLN A 30 -5.932 10.463 4.695 1.00 0.00 C ATOM 458 OE1 GLN A 30 -6.994 10.714 4.126 1.00 0.00 O ATOM 459 NE2 GLN A 30 -5.784 10.564 6.011 1.00 0.00 N ATOM 0 H GLN A 30 -5.311 7.541 0.855 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.926 9.972 1.250 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.031 9.281 2.393 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.152 8.030 3.249 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.994 9.563 4.591 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.231 10.888 3.469 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.885 10.346 6.441 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.569 10.860 6.591 1.00 0.00 H new ATOM 468 N HIS A 31 -2.517 7.255 2.484 1.00 0.00 N ATOM 469 CA HIS A 31 -1.268 6.720 3.014 1.00 0.00 C ATOM 470 C HIS A 31 -0.098 7.062 2.097 1.00 0.00 C ATOM 471 O HIS A 31 0.942 7.536 2.554 1.00 0.00 O ATOM 472 CB HIS A 31 -1.370 5.204 3.186 1.00 0.00 C ATOM 473 CG HIS A 31 -0.050 4.502 3.101 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.900 4.561 4.098 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.475 3.719 2.129 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.953 3.847 3.743 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.720 3.325 2.553 1.00 0.00 N ATOM 0 H HIS A 31 -3.242 6.555 2.326 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.090 7.177 3.987 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.827 4.986 4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.035 4.804 2.421 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.003 3.454 1.195 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.852 3.713 4.327 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.361 2.726 2.033 1.00 0.00 H new ATOM 485 N GLN A 32 -0.276 6.819 0.803 1.00 0.00 N ATOM 486 CA GLN A 32 0.767 7.100 -0.177 1.00 0.00 C ATOM 487 C GLN A 32 1.508 8.387 0.171 1.00 0.00 C ATOM 488 O GLN A 32 2.728 8.471 0.029 1.00 0.00 O ATOM 489 CB GLN A 32 0.163 7.208 -1.579 1.00 0.00 C ATOM 490 CG GLN A 32 0.111 5.884 -2.323 1.00 0.00 C ATOM 491 CD GLN A 32 -0.068 6.061 -3.818 1.00 0.00 C ATOM 492 OE1 GLN A 32 0.695 6.779 -4.465 1.00 0.00 O ATOM 493 NE2 GLN A 32 -1.079 5.405 -4.375 1.00 0.00 N ATOM 0 H GLN A 32 -1.132 6.428 0.409 1.00 0.00 H new ATOM 0 HA GLN A 32 1.480 6.276 -0.159 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.847 7.611 -1.500 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.746 7.920 -2.163 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.030 5.329 -2.134 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.710 5.284 -1.931 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.686 4.821 -3.800 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.248 5.485 -5.378 1.00 0.00 H new ATOM 502 N LYS A 33 0.763 9.388 0.626 1.00 0.00 N ATOM 503 CA LYS A 33 1.349 10.671 0.995 1.00 0.00 C ATOM 504 C LYS A 33 2.602 10.474 1.842 1.00 0.00 C ATOM 505 O LYS A 33 3.659 11.032 1.546 1.00 0.00 O ATOM 506 CB LYS A 33 0.330 11.518 1.762 1.00 0.00 C ATOM 507 CG LYS A 33 -0.738 12.134 0.875 1.00 0.00 C ATOM 508 CD LYS A 33 -1.565 13.161 1.631 1.00 0.00 C ATOM 509 CE LYS A 33 -2.771 12.521 2.302 1.00 0.00 C ATOM 510 NZ LYS A 33 -3.825 13.523 2.621 1.00 0.00 N ATOM 0 H LYS A 33 -0.248 9.336 0.748 1.00 0.00 H new ATOM 0 HA LYS A 33 1.630 11.191 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.151 10.897 2.518 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.855 12.314 2.290 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.268 12.607 0.013 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.391 11.350 0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.944 13.647 2.383 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.900 13.938 0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.185 11.754 1.648 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.455 12.022 3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.630 13.047 3.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.437 14.242 3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.145 13.981 1.744 1.00 0.00 H new ATOM 524 N THR A 34 2.477 9.675 2.898 1.00 0.00 N ATOM 525 CA THR A 34 3.599 9.404 3.787 1.00 0.00 C ATOM 526 C THR A 34 4.880 9.158 2.998 1.00 0.00 C ATOM 527 O THR A 34 5.974 9.504 3.446 1.00 0.00 O ATOM 528 CB THR A 34 3.322 8.185 4.687 1.00 0.00 C ATOM 529 OG1 THR A 34 4.295 8.116 5.734 1.00 0.00 O ATOM 530 CG2 THR A 34 3.350 6.897 3.876 1.00 0.00 C ATOM 0 H THR A 34 1.610 9.205 3.158 1.00 0.00 H new ATOM 0 HA THR A 34 3.725 10.287 4.413 1.00 0.00 H new ATOM 0 HB THR A 34 2.330 8.301 5.122 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.110 7.339 6.302 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.152 6.049 4.532 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.587 6.940 3.098 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.331 6.778 3.416 1.00 0.00 H new ATOM 538 N HIS A 35 4.737 8.558 1.820 1.00 0.00 N ATOM 539 CA HIS A 35 5.884 8.266 0.967 1.00 0.00 C ATOM 540 C HIS A 35 6.416 9.540 0.318 1.00 0.00 C ATOM 541 O HIS A 35 7.623 9.699 0.137 1.00 0.00 O ATOM 542 CB HIS A 35 5.500 7.253 -0.111 1.00 0.00 C ATOM 543 CG HIS A 35 5.114 5.913 0.436 1.00 0.00 C ATOM 544 ND1 HIS A 35 5.852 5.251 1.394 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.060 5.112 0.155 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.270 4.100 1.678 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.180 3.991 0.940 1.00 0.00 N ATOM 0 H HIS A 35 3.839 8.265 1.435 1.00 0.00 H new ATOM 0 HA HIS A 35 6.670 7.841 1.591 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.669 7.652 -0.693 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.338 7.129 -0.796 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.713 5.596 1.817 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.271 5.316 -0.554 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.625 3.372 2.392 1.00 0.00 H new