USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 12 CYS SG : rot -138:sc= -1.52 USER MOD Set 1.2: A 15 CYS SG : rot -141:sc= -1.03 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -2.36 K(o=-12,f=-18!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -6.85! C(o=-12!,f=-19!) USER MOD Set 2.1: A 23 HIS : no HD1:sc= -3.33! C(o=-3.2!,f=-2.3!) USER MOD Set 2.2: A 24 SER OG : rot 45:sc= 0.119 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0336 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.115 X(o=-0.12,f=-0.11) USER MOD Single : A 17 LYS NZ :NH3+ -169:sc= 0.408 (180deg=0.354) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.526 K(o=-0.53,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.158 -5.810 -1.169 1.00 0.00 N ATOM 108 CA PHE A 10 -7.083 -5.042 -1.786 1.00 0.00 C ATOM 109 C PHE A 10 -5.721 -5.522 -1.294 1.00 0.00 C ATOM 110 O PHE A 10 -5.389 -5.386 -0.115 1.00 0.00 O ATOM 111 CB PHE A 10 -7.252 -3.552 -1.480 1.00 0.00 C ATOM 112 CG PHE A 10 -8.145 -2.838 -2.455 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.513 -2.779 -2.247 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.615 -2.225 -3.579 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.337 -2.124 -3.142 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.433 -1.567 -4.478 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.796 -1.516 -4.259 1.00 0.00 C ATOM 0 HA PHE A 10 -7.134 -5.193 -2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.660 -3.439 -0.476 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.272 -3.075 -1.481 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.941 -3.251 -1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.550 -2.262 -3.755 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.402 -2.087 -2.969 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.007 -1.093 -5.350 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.438 -1.002 -4.959 1.00 0.00 H new ATOM 127 N THR A 11 -4.934 -6.085 -2.205 1.00 0.00 N ATOM 128 CA THR A 11 -3.608 -6.587 -1.866 1.00 0.00 C ATOM 129 C THR A 11 -2.563 -5.480 -1.950 1.00 0.00 C ATOM 130 O THR A 11 -2.704 -4.537 -2.728 1.00 0.00 O ATOM 131 CB THR A 11 -3.191 -7.743 -2.793 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.296 -8.631 -2.997 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.017 -8.512 -2.205 1.00 0.00 C ATOM 0 H THR A 11 -5.192 -6.205 -3.184 1.00 0.00 H new ATOM 0 HA THR A 11 -3.662 -6.955 -0.841 1.00 0.00 H new ATOM 0 HB THR A 11 -2.885 -7.320 -3.750 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.023 -9.363 -3.589 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.740 -9.324 -2.878 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.168 -7.840 -2.079 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.300 -8.924 -1.236 1.00 0.00 H new ATOM 141 N CYS A 12 -1.513 -5.602 -1.144 1.00 0.00 N ATOM 142 CA CYS A 12 -0.443 -4.613 -1.127 1.00 0.00 C ATOM 143 C CYS A 12 0.806 -5.150 -1.821 1.00 0.00 C ATOM 144 O CYS A 12 1.365 -6.167 -1.412 1.00 0.00 O ATOM 145 CB CYS A 12 -0.109 -4.216 0.312 1.00 0.00 C ATOM 146 SG CYS A 12 1.034 -2.804 0.449 1.00 0.00 S ATOM 0 H CYS A 12 -1.381 -6.377 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.788 -3.732 -1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.034 -3.972 0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.328 -5.074 0.822 1.00 0.00 H new ATOM 0 HG CYS A 12 1.905 -3.040 1.384 1.00 0.00 H new ATOM 151 N GLU A 13 1.237 -4.459 -2.871 1.00 0.00 N ATOM 152 CA GLU A 13 2.418 -4.867 -3.622 1.00 0.00 C ATOM 153 C GLU A 13 3.690 -4.337 -2.965 1.00 0.00 C ATOM 154 O GLU A 13 4.679 -4.053 -3.641 1.00 0.00 O ATOM 155 CB GLU A 13 2.331 -4.368 -5.065 1.00 0.00 C ATOM 156 CG GLU A 13 2.374 -2.854 -5.189 1.00 0.00 C ATOM 157 CD GLU A 13 2.163 -2.379 -6.614 1.00 0.00 C ATOM 158 OE1 GLU A 13 2.809 -2.936 -7.526 1.00 0.00 O ATOM 159 OE2 GLU A 13 1.352 -1.452 -6.817 1.00 0.00 O ATOM 0 H GLU A 13 0.786 -3.614 -3.221 1.00 0.00 H new ATOM 0 HA GLU A 13 2.457 -5.956 -3.624 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.154 -4.795 -5.638 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.407 -4.735 -5.512 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.608 -2.419 -4.548 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.336 -2.491 -4.828 1.00 0.00 H new ATOM 166 N TYR A 14 3.655 -4.207 -1.643 1.00 0.00 N ATOM 167 CA TYR A 14 4.803 -3.709 -0.894 1.00 0.00 C ATOM 168 C TYR A 14 5.184 -4.673 0.225 1.00 0.00 C ATOM 169 O TYR A 14 6.364 -4.889 0.500 1.00 0.00 O ATOM 170 CB TYR A 14 4.497 -2.328 -0.311 1.00 0.00 C ATOM 171 CG TYR A 14 4.223 -1.274 -1.360 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.013 -1.244 -2.042 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.173 -0.309 -1.667 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.758 -0.283 -3.002 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.927 0.657 -2.624 1.00 0.00 C ATOM 176 CZ TYR A 14 3.718 0.665 -3.289 1.00 0.00 C ATOM 177 OH TYR A 14 3.468 1.624 -4.244 1.00 0.00 O ATOM 0 H TYR A 14 2.845 -4.439 -1.069 1.00 0.00 H new ATOM 0 HA TYR A 14 5.646 -3.628 -1.581 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.633 -2.405 0.349 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.339 -2.007 0.303 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.259 -1.984 -1.818 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.121 -0.313 -1.149 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.813 -0.274 -3.524 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.676 1.401 -2.850 1.00 0.00 H new ATOM 0 HH TYR A 14 4.245 2.216 -4.325 1.00 0.00 H new ATOM 187 N CYS A 15 4.175 -5.252 0.867 1.00 0.00 N ATOM 188 CA CYS A 15 4.401 -6.194 1.956 1.00 0.00 C ATOM 189 C CYS A 15 3.508 -7.423 1.806 1.00 0.00 C ATOM 190 O CYS A 15 3.410 -8.246 2.715 1.00 0.00 O ATOM 191 CB CYS A 15 4.138 -5.520 3.304 1.00 0.00 C ATOM 192 SG CYS A 15 2.454 -4.848 3.483 1.00 0.00 S ATOM 0 H CYS A 15 3.192 -5.085 0.651 1.00 0.00 H new ATOM 0 HA CYS A 15 5.442 -6.516 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.316 -6.243 4.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.857 -4.712 3.441 1.00 0.00 H new ATOM 0 HG CYS A 15 2.505 -3.709 4.108 1.00 0.00 H new ATOM 197 N ASN A 16 2.858 -7.539 0.653 1.00 0.00 N ATOM 198 CA ASN A 16 1.973 -8.666 0.383 1.00 0.00 C ATOM 199 C ASN A 16 0.851 -8.735 1.415 1.00 0.00 C ATOM 200 O ASN A 16 0.388 -9.818 1.774 1.00 0.00 O ATOM 201 CB ASN A 16 2.765 -9.975 0.387 1.00 0.00 C ATOM 202 CG ASN A 16 4.146 -9.817 -0.221 1.00 0.00 C ATOM 203 OD1 ASN A 16 5.153 -10.150 0.404 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.199 -9.306 -1.445 1.00 0.00 N ATOM 0 H ASN A 16 2.928 -6.866 -0.110 1.00 0.00 H new ATOM 0 HA ASN A 16 1.529 -8.520 -0.602 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.861 -10.335 1.411 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.212 -10.733 -0.167 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.100 -9.176 -1.905 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.339 -9.044 -1.926 1.00 0.00 H new ATOM 211 N LYS A 17 0.418 -7.572 1.888 1.00 0.00 N ATOM 212 CA LYS A 17 -0.652 -7.498 2.877 1.00 0.00 C ATOM 213 C LYS A 17 -1.963 -7.068 2.228 1.00 0.00 C ATOM 214 O LYS A 17 -2.009 -6.084 1.489 1.00 0.00 O ATOM 215 CB LYS A 17 -0.276 -6.519 3.992 1.00 0.00 C ATOM 216 CG LYS A 17 -1.108 -6.684 5.252 1.00 0.00 C ATOM 217 CD LYS A 17 -1.092 -5.424 6.100 1.00 0.00 C ATOM 218 CE LYS A 17 -1.978 -5.567 7.328 1.00 0.00 C ATOM 219 NZ LYS A 17 -3.420 -5.404 6.992 1.00 0.00 N ATOM 0 H LYS A 17 0.791 -6.667 1.603 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.788 -8.491 3.305 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.777 -6.652 4.242 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.389 -5.500 3.623 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.135 -6.928 4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.724 -7.521 5.835 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.070 -5.206 6.411 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.431 -4.578 5.502 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.818 -6.546 7.779 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.692 -4.823 8.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.974 -5.322 7.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.548 -4.545 6.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.747 -6.231 6.453 1.00 0.00 H new ATOM 233 N VAL A 18 -3.030 -7.809 2.511 1.00 0.00 N ATOM 234 CA VAL A 18 -4.343 -7.503 1.958 1.00 0.00 C ATOM 235 C VAL A 18 -5.187 -6.712 2.951 1.00 0.00 C ATOM 236 O VAL A 18 -4.875 -6.656 4.141 1.00 0.00 O ATOM 237 CB VAL A 18 -5.100 -8.786 1.565 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.645 -9.277 0.199 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.905 -9.863 2.621 1.00 0.00 C ATOM 0 H VAL A 18 -3.010 -8.626 3.121 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.177 -6.900 1.065 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.164 -8.557 1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.190 -10.184 -0.062 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.841 -8.508 -0.548 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.577 -9.491 0.227 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.446 -10.762 2.328 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.844 -10.093 2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.285 -9.507 3.578 1.00 0.00 H new ATOM 249 N PHE A 19 -6.258 -6.101 2.454 1.00 0.00 N ATOM 250 CA PHE A 19 -7.148 -5.312 3.298 1.00 0.00 C ATOM 251 C PHE A 19 -8.605 -5.518 2.894 1.00 0.00 C ATOM 252 O PHE A 19 -8.899 -6.204 1.915 1.00 0.00 O ATOM 253 CB PHE A 19 -6.786 -3.828 3.209 1.00 0.00 C ATOM 254 CG PHE A 19 -5.368 -3.532 3.604 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.311 -3.983 2.830 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.091 -2.802 4.749 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.005 -3.712 3.192 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.787 -2.528 5.115 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.742 -2.983 4.335 1.00 0.00 C ATOM 0 H PHE A 19 -6.530 -6.137 1.472 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.025 -5.648 4.328 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.950 -3.483 2.188 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.460 -3.259 3.850 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.510 -4.552 1.934 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.904 -2.443 5.363 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.190 -4.070 2.581 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.585 -1.959 6.010 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.722 -2.769 4.618 1.00 0.00 H new ATOM 269 N LYS A 20 -9.514 -4.918 3.655 1.00 0.00 N ATOM 270 CA LYS A 20 -10.941 -5.033 3.378 1.00 0.00 C ATOM 271 C LYS A 20 -11.395 -3.949 2.407 1.00 0.00 C ATOM 272 O LYS A 20 -12.122 -4.222 1.451 1.00 0.00 O ATOM 273 CB LYS A 20 -11.743 -4.938 4.677 1.00 0.00 C ATOM 274 CG LYS A 20 -11.401 -6.023 5.684 1.00 0.00 C ATOM 275 CD LYS A 20 -12.192 -7.294 5.424 1.00 0.00 C ATOM 276 CE LYS A 20 -12.423 -8.078 6.707 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.657 -7.634 7.413 1.00 0.00 N ATOM 0 H LYS A 20 -9.288 -4.347 4.469 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.120 -6.005 2.919 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.567 -3.963 5.132 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.806 -4.994 4.443 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.334 -6.241 5.637 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.609 -5.664 6.692 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.152 -7.041 4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.657 -7.917 4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.500 -9.140 6.475 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.564 -7.957 7.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.780 -8.192 8.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.574 -6.627 7.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.481 -7.773 6.793 1.00 0.00 H new ATOM 291 N PHE A 21 -10.962 -2.717 2.656 1.00 0.00 N ATOM 292 CA PHE A 21 -11.324 -1.591 1.803 1.00 0.00 C ATOM 293 C PHE A 21 -10.082 -0.957 1.184 1.00 0.00 C ATOM 294 O PHE A 21 -8.987 -1.033 1.742 1.00 0.00 O ATOM 295 CB PHE A 21 -12.099 -0.545 2.606 1.00 0.00 C ATOM 296 CG PHE A 21 -13.297 -1.102 3.319 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.144 -1.886 4.452 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.577 -0.844 2.856 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.245 -2.400 5.110 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.682 -1.355 3.511 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.516 -2.135 4.638 1.00 0.00 C ATOM 0 H PHE A 21 -10.360 -2.473 3.442 1.00 0.00 H new ATOM 0 HA PHE A 21 -11.958 -1.965 0.999 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.430 -0.091 3.337 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.423 0.250 1.934 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.153 -2.098 4.825 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.713 -0.237 1.973 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.112 -3.008 5.992 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.675 -1.144 3.141 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.378 -2.537 5.150 1.00 0.00 H new ATOM 311 N LYS A 22 -10.260 -0.331 0.025 1.00 0.00 N ATOM 312 CA LYS A 22 -9.157 0.318 -0.672 1.00 0.00 C ATOM 313 C LYS A 22 -8.500 1.373 0.212 1.00 0.00 C ATOM 314 O LYS A 22 -7.299 1.314 0.478 1.00 0.00 O ATOM 315 CB LYS A 22 -9.653 0.961 -1.969 1.00 0.00 C ATOM 316 CG LYS A 22 -8.596 1.786 -2.682 1.00 0.00 C ATOM 317 CD LYS A 22 -9.188 2.565 -3.845 1.00 0.00 C ATOM 318 CE LYS A 22 -9.196 1.739 -5.122 1.00 0.00 C ATOM 319 NZ LYS A 22 -9.572 2.556 -6.309 1.00 0.00 N ATOM 0 H LYS A 22 -11.159 -0.260 -0.451 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.415 -0.443 -0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.005 0.178 -2.641 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.509 1.598 -1.745 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.136 2.478 -1.976 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.806 1.130 -3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.206 2.869 -3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.613 3.477 -4.004 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.209 1.303 -5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.897 0.911 -5.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.566 1.957 -7.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.524 2.951 -6.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.889 3.331 -6.427 1.00 0.00 H new ATOM 333 N HIS A 23 -9.295 2.337 0.666 1.00 0.00 N ATOM 334 CA HIS A 23 -8.791 3.404 1.522 1.00 0.00 C ATOM 335 C HIS A 23 -7.877 2.844 2.608 1.00 0.00 C ATOM 336 O HIS A 23 -6.783 3.360 2.840 1.00 0.00 O ATOM 337 CB HIS A 23 -9.952 4.167 2.160 1.00 0.00 C ATOM 338 CG HIS A 23 -10.578 3.448 3.316 1.00 0.00 C ATOM 339 ND1 HIS A 23 -11.646 2.587 3.177 1.00 0.00 N ATOM 340 CD2 HIS A 23 -10.278 3.464 4.636 1.00 0.00 C ATOM 341 CE1 HIS A 23 -11.978 2.106 4.362 1.00 0.00 C ATOM 342 NE2 HIS A 23 -11.162 2.622 5.264 1.00 0.00 N ATOM 0 H HIS A 23 -10.291 2.401 0.455 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.213 4.090 0.903 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.595 5.140 2.498 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.714 4.353 1.403 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -9.490 4.033 5.107 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -12.780 1.410 4.560 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.185 2.426 6.265 1.00 0.00 H new ATOM 350 N SER A 24 -8.333 1.785 3.270 1.00 0.00 N ATOM 351 CA SER A 24 -7.558 1.158 4.334 1.00 0.00 C ATOM 352 C SER A 24 -6.114 0.934 3.896 1.00 0.00 C ATOM 353 O SER A 24 -5.174 1.309 4.598 1.00 0.00 O ATOM 354 CB SER A 24 -8.193 -0.175 4.738 1.00 0.00 C ATOM 355 OG SER A 24 -9.140 0.005 5.776 1.00 0.00 O ATOM 0 H SER A 24 -9.234 1.344 3.088 1.00 0.00 H new ATOM 0 HA SER A 24 -7.558 1.829 5.193 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.678 -0.627 3.873 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.417 -0.867 5.066 1.00 0.00 H new ATOM 0 HG SER A 24 -9.702 0.783 5.575 1.00 0.00 H new ATOM 361 N LEU A 25 -5.945 0.320 2.730 1.00 0.00 N ATOM 362 CA LEU A 25 -4.615 0.046 2.196 1.00 0.00 C ATOM 363 C LEU A 25 -3.910 1.339 1.799 1.00 0.00 C ATOM 364 O LEU A 25 -2.771 1.582 2.196 1.00 0.00 O ATOM 365 CB LEU A 25 -4.712 -0.888 0.988 1.00 0.00 C ATOM 366 CG LEU A 25 -3.494 -0.918 0.064 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.315 -1.584 0.757 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.828 -1.638 -1.235 1.00 0.00 C ATOM 0 H LEU A 25 -6.712 0.003 2.137 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.030 -0.439 2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.894 -1.900 1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.583 -0.599 0.399 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.216 0.109 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.457 -1.596 0.084 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.061 -1.027 1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.581 -2.607 1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.950 -1.650 -1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.131 -2.662 -1.016 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.642 -1.119 -1.740 1.00 0.00 H new ATOM 380 N GLN A 26 -4.596 2.164 1.014 1.00 0.00 N ATOM 381 CA GLN A 26 -4.036 3.433 0.565 1.00 0.00 C ATOM 382 C GLN A 26 -3.338 4.156 1.712 1.00 0.00 C ATOM 383 O GLN A 26 -2.237 4.680 1.550 1.00 0.00 O ATOM 384 CB GLN A 26 -5.134 4.321 -0.021 1.00 0.00 C ATOM 385 CG GLN A 26 -5.393 4.074 -1.499 1.00 0.00 C ATOM 386 CD GLN A 26 -4.382 4.765 -2.392 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.176 4.696 -2.154 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.870 5.438 -3.428 1.00 0.00 N ATOM 0 H GLN A 26 -5.540 1.976 0.676 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.299 3.222 -0.209 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.058 4.156 0.534 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.859 5.366 0.121 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.371 3.002 -1.694 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.394 4.423 -1.752 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.877 5.469 -3.588 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.238 5.924 -4.064 1.00 0.00 H new ATOM 397 N ALA A 27 -3.988 4.181 2.871 1.00 0.00 N ATOM 398 CA ALA A 27 -3.430 4.839 4.046 1.00 0.00 C ATOM 399 C ALA A 27 -2.192 4.105 4.550 1.00 0.00 C ATOM 400 O ALA A 27 -1.239 4.726 5.022 1.00 0.00 O ATOM 401 CB ALA A 27 -4.476 4.931 5.147 1.00 0.00 C ATOM 0 H ALA A 27 -4.902 3.753 3.021 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.131 5.847 3.759 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.045 5.425 6.018 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.330 5.506 4.790 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.803 3.928 5.423 1.00 0.00 H new ATOM 407 N HIS A 28 -2.212 2.780 4.447 1.00 0.00 N ATOM 408 CA HIS A 28 -1.090 1.961 4.893 1.00 0.00 C ATOM 409 C HIS A 28 0.157 2.251 4.062 1.00 0.00 C ATOM 410 O HIS A 28 1.255 2.395 4.602 1.00 0.00 O ATOM 411 CB HIS A 28 -1.446 0.477 4.800 1.00 0.00 C ATOM 412 CG HIS A 28 -0.253 -0.417 4.656 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.554 -0.770 5.717 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.267 -1.032 3.568 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.520 -1.562 5.287 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.368 -1.737 3.987 1.00 0.00 N ATOM 0 H HIS A 28 -2.993 2.250 4.059 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.879 2.211 5.933 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.001 0.188 5.693 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.110 0.324 3.949 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.425 -0.467 6.682 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.113 -0.978 2.559 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.301 -1.993 5.895 1.00 0.00 H new ATOM 424 N LEU A 29 -0.019 2.333 2.748 1.00 0.00 N ATOM 425 CA LEU A 29 1.092 2.605 1.843 1.00 0.00 C ATOM 426 C LEU A 29 1.932 3.774 2.347 1.00 0.00 C ATOM 427 O LEU A 29 3.090 3.932 1.959 1.00 0.00 O ATOM 428 CB LEU A 29 0.569 2.907 0.438 1.00 0.00 C ATOM 429 CG LEU A 29 -0.511 1.963 -0.094 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.930 2.369 -1.498 1.00 0.00 C ATOM 431 CD2 LEU A 29 -0.016 0.524 -0.077 1.00 0.00 C ATOM 0 H LEU A 29 -0.920 2.215 2.285 1.00 0.00 H new ATOM 0 HA LEU A 29 1.723 1.717 1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.172 3.922 0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.412 2.889 -0.253 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.382 2.034 0.557 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.699 1.686 -1.860 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.326 3.384 -1.480 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.066 2.328 -2.162 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.797 -0.134 -0.459 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.871 0.437 -0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.233 0.237 0.945 1.00 0.00 H new ATOM 443 N ARG A 30 1.342 4.588 3.216 1.00 0.00 N ATOM 444 CA ARG A 30 2.037 5.742 3.774 1.00 0.00 C ATOM 445 C ARG A 30 3.353 5.323 4.423 1.00 0.00 C ATOM 446 O ARG A 30 4.390 5.953 4.209 1.00 0.00 O ATOM 447 CB ARG A 30 1.152 6.449 4.802 1.00 0.00 C ATOM 448 CG ARG A 30 0.030 7.266 4.182 1.00 0.00 C ATOM 449 CD ARG A 30 -0.424 8.382 5.109 1.00 0.00 C ATOM 450 NE ARG A 30 0.325 9.616 4.888 1.00 0.00 N ATOM 451 CZ ARG A 30 0.071 10.464 3.898 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.910 10.213 3.041 1.00 0.00 N ATOM 453 NH2 ARG A 30 0.797 11.566 3.763 1.00 0.00 N ATOM 0 H ARG A 30 0.385 4.470 3.549 1.00 0.00 H new ATOM 0 HA ARG A 30 2.257 6.431 2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.721 5.704 5.471 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.772 7.105 5.413 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.368 7.691 3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.814 6.614 3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.487 8.571 4.956 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.303 8.065 6.145 1.00 0.00 H new ATOM 0 HE ARG A 30 1.086 9.839 5.530 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.471 9.367 3.142 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.103 10.866 2.281 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.552 11.763 4.420 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.600 12.216 3.002 1.00 0.00 H new ATOM 467 N ILE A 31 3.303 4.258 5.215 1.00 0.00 N ATOM 468 CA ILE A 31 4.491 3.755 5.894 1.00 0.00 C ATOM 469 C ILE A 31 5.476 3.148 4.901 1.00 0.00 C ATOM 470 O ILE A 31 6.670 3.038 5.183 1.00 0.00 O ATOM 471 CB ILE A 31 4.129 2.697 6.953 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.589 1.434 6.279 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.111 3.257 7.935 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.879 0.166 7.051 1.00 0.00 C ATOM 0 H ILE A 31 2.453 3.726 5.403 1.00 0.00 H new ATOM 0 HA ILE A 31 4.956 4.608 6.389 1.00 0.00 H new ATOM 0 HB ILE A 31 5.031 2.434 7.506 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.511 1.533 6.151 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.022 1.350 5.282 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.865 2.497 8.677 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.530 4.130 8.435 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.207 3.545 7.398 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.467 -0.689 6.514 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.957 0.043 7.157 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.422 0.229 8.039 1.00 0.00 H new ATOM 486 N HIS A 32 4.969 2.757 3.737 1.00 0.00 N ATOM 487 CA HIS A 32 5.805 2.163 2.699 1.00 0.00 C ATOM 488 C HIS A 32 6.609 3.234 1.970 1.00 0.00 C ATOM 489 O HIS A 32 7.798 3.059 1.700 1.00 0.00 O ATOM 490 CB HIS A 32 4.943 1.388 1.702 1.00 0.00 C ATOM 491 CG HIS A 32 4.746 -0.050 2.071 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.792 -0.911 2.330 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.615 -0.778 2.226 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.313 -2.106 2.626 1.00 0.00 C ATOM 495 NE2 HIS A 32 3.995 -2.052 2.570 1.00 0.00 N ATOM 0 H HIS A 32 3.983 2.840 3.488 1.00 0.00 H new ATOM 0 HA HIS A 32 6.501 1.474 3.178 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.969 1.871 1.624 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.405 1.442 0.716 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.603 -0.423 2.102 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.900 -2.979 2.872 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.362 -2.830 2.753 1.00 0.00 H new