USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 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 -130:sc= -0.107 USER MOD Set 1.2: A 18 CYS SG : rot -170:sc= -1 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.38 K(o=-8.2,f=-11) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.76! C(o=-8.2!,f=-8.8!) USER MOD Single : A 13 HIS : no HD1:sc= -9.62! C(o=-9.6!,f=-9.5!) USER MOD Single : A 14 GLN : amide:sc= 0.113 X(o=0.11,f=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 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 :FLIP no HD1:sc= -2.42! C(o=-3.1!,f=-2.4!) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.625 F(o=-2.2,f=-0.63) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.937 -0.596 -1.502 1.00 0.00 N ATOM 136 CA HIS A 13 -7.901 0.424 -1.618 1.00 0.00 C ATOM 137 C HIS A 13 -6.550 -0.121 -1.165 1.00 0.00 C ATOM 138 O HIS A 13 -6.405 -0.582 -0.033 1.00 0.00 O ATOM 139 CB HIS A 13 -8.272 1.654 -0.791 1.00 0.00 C ATOM 140 CG HIS A 13 -9.699 2.077 -0.952 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.216 2.544 -2.142 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.722 2.100 -0.065 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.494 2.837 -1.980 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.826 2.576 -0.729 1.00 0.00 N ATOM 0 HA HIS A 13 -7.824 0.711 -2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.080 1.445 0.261 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.622 2.482 -1.075 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.678 1.800 0.972 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.155 3.224 -2.741 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.752 2.707 -0.322 1.00 0.00 H new ATOM 152 N GLN A 14 -5.565 -0.065 -2.056 1.00 0.00 N ATOM 153 CA GLN A 14 -4.227 -0.554 -1.747 1.00 0.00 C ATOM 154 C GLN A 14 -3.175 0.505 -2.060 1.00 0.00 C ATOM 155 O GLN A 14 -3.287 1.236 -3.045 1.00 0.00 O ATOM 156 CB GLN A 14 -3.933 -1.830 -2.537 1.00 0.00 C ATOM 157 CG GLN A 14 -2.768 -2.634 -1.981 1.00 0.00 C ATOM 158 CD GLN A 14 -2.122 -3.524 -3.025 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.617 -4.611 -3.323 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.010 -3.065 -3.587 1.00 0.00 N ATOM 0 H GLN A 14 -5.669 0.314 -2.997 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.186 -0.777 -0.681 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.825 -2.456 -2.545 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.720 -1.565 -3.573 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.020 -1.951 -1.578 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.119 -3.249 -1.152 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.635 -2.158 -3.309 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.531 -3.619 -4.296 1.00 0.00 H new ATOM 169 N CYS A 15 -2.152 0.584 -1.214 1.00 0.00 N ATOM 170 CA CYS A 15 -1.080 1.554 -1.399 1.00 0.00 C ATOM 171 C CYS A 15 -0.132 1.112 -2.510 1.00 0.00 C ATOM 172 O CYS A 15 -0.092 -0.063 -2.876 1.00 0.00 O ATOM 173 CB CYS A 15 -0.302 1.740 -0.094 1.00 0.00 C ATOM 174 SG CYS A 15 0.793 3.196 -0.083 1.00 0.00 S ATOM 0 H CYS A 15 -2.044 -0.013 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.529 2.505 -1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.010 1.825 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.296 0.847 0.091 1.00 0.00 H new ATOM 0 HG CYS A 15 1.980 2.843 0.312 1.00 0.00 H new ATOM 179 N HIS A 16 0.631 2.061 -3.042 1.00 0.00 N ATOM 180 CA HIS A 16 1.580 1.770 -4.111 1.00 0.00 C ATOM 181 C HIS A 16 3.016 1.887 -3.609 1.00 0.00 C ATOM 182 O HIS A 16 3.933 1.298 -4.181 1.00 0.00 O ATOM 183 CB HIS A 16 1.361 2.720 -5.289 1.00 0.00 C ATOM 184 CG HIS A 16 0.269 2.283 -6.216 1.00 0.00 C ATOM 185 ND1 HIS A 16 0.318 1.108 -6.936 1.00 0.00 N ATOM 186 CD2 HIS A 16 -0.908 2.870 -6.537 1.00 0.00 C ATOM 187 CE1 HIS A 16 -0.780 0.992 -7.661 1.00 0.00 C ATOM 188 NE2 HIS A 16 -1.541 2.048 -7.436 1.00 0.00 N ATOM 0 H HIS A 16 0.611 3.038 -2.751 1.00 0.00 H new ATOM 0 HA HIS A 16 1.412 0.746 -4.444 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.125 3.713 -4.906 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.290 2.808 -5.852 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.280 3.810 -6.157 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.015 0.173 -8.325 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.451 2.224 -7.861 1.00 0.00 H new ATOM 196 N GLU A 17 3.203 2.650 -2.536 1.00 0.00 N ATOM 197 CA GLU A 17 4.528 2.843 -1.959 1.00 0.00 C ATOM 198 C GLU A 17 4.992 1.587 -1.228 1.00 0.00 C ATOM 199 O GLU A 17 6.155 1.192 -1.325 1.00 0.00 O ATOM 200 CB GLU A 17 4.521 4.033 -0.997 1.00 0.00 C ATOM 201 CG GLU A 17 3.838 5.268 -1.561 1.00 0.00 C ATOM 202 CD GLU A 17 4.516 5.789 -2.813 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.759 5.700 -2.895 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.804 6.286 -3.711 1.00 0.00 O ATOM 0 H GLU A 17 2.455 3.144 -2.050 1.00 0.00 H new ATOM 0 HA GLU A 17 5.224 3.046 -2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.020 3.740 -0.074 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.549 4.284 -0.736 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.798 5.032 -1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.830 6.052 -0.804 1.00 0.00 H new ATOM 211 N CYS A 18 4.076 0.964 -0.495 1.00 0.00 N ATOM 212 CA CYS A 18 4.389 -0.247 0.254 1.00 0.00 C ATOM 213 C CYS A 18 3.518 -1.412 -0.206 1.00 0.00 C ATOM 214 O CYS A 18 3.989 -2.542 -0.332 1.00 0.00 O ATOM 215 CB CYS A 18 4.192 -0.010 1.753 1.00 0.00 C ATOM 216 SG CYS A 18 2.491 0.450 2.216 1.00 0.00 S ATOM 0 H CYS A 18 3.110 1.278 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 18 5.432 -0.500 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.472 -0.915 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.871 0.778 2.078 1.00 0.00 H new ATOM 0 HG CYS A 18 2.468 0.832 3.458 1.00 0.00 H new ATOM 221 N GLY A 19 2.243 -1.129 -0.456 1.00 0.00 N ATOM 222 CA GLY A 19 1.326 -2.162 -0.899 1.00 0.00 C ATOM 223 C GLY A 19 0.447 -2.678 0.223 1.00 0.00 C ATOM 224 O GLY A 19 0.210 -3.881 0.331 1.00 0.00 O ATOM 0 H GLY A 19 1.829 -0.202 -0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.697 -1.767 -1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.894 -2.991 -1.322 1.00 0.00 H new ATOM 228 N ARG A 20 -0.036 -1.766 1.060 1.00 0.00 N ATOM 229 CA ARG A 20 -0.892 -2.136 2.181 1.00 0.00 C ATOM 230 C ARG A 20 -2.360 -2.147 1.765 1.00 0.00 C ATOM 231 O ARG A 20 -2.726 -1.594 0.729 1.00 0.00 O ATOM 232 CB ARG A 20 -0.689 -1.167 3.347 1.00 0.00 C ATOM 233 CG ARG A 20 0.410 -1.591 4.308 1.00 0.00 C ATOM 234 CD ARG A 20 0.224 -0.962 5.680 1.00 0.00 C ATOM 235 NE ARG A 20 1.050 -1.609 6.695 1.00 0.00 N ATOM 236 CZ ARG A 20 2.351 -1.382 6.838 1.00 0.00 C ATOM 237 NH1 ARG A 20 2.971 -0.528 6.035 1.00 0.00 N ATOM 238 NH2 ARG A 20 3.035 -2.009 7.786 1.00 0.00 N ATOM 0 H ARG A 20 0.151 -0.766 0.983 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.615 -3.141 2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.452 -0.180 2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.625 -1.073 3.898 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.414 -2.677 4.402 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.380 -1.303 3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.475 0.098 5.630 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.825 -1.028 5.970 1.00 0.00 H new ATOM 0 HE ARG A 20 0.604 -2.272 7.329 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.449 -0.043 5.305 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.970 -0.356 6.147 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.562 -2.666 8.406 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.034 -1.834 7.895 1.00 0.00 H new ATOM 252 N GLY A 21 -3.196 -2.782 2.580 1.00 0.00 N ATOM 253 CA GLY A 21 -4.614 -2.854 2.279 1.00 0.00 C ATOM 254 C GLY A 21 -5.461 -2.112 3.294 1.00 0.00 C ATOM 255 O GLY A 21 -5.330 -2.329 4.499 1.00 0.00 O ATOM 0 H GLY A 21 -2.917 -3.248 3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.793 -2.438 1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.923 -3.899 2.247 1.00 0.00 H new ATOM 259 N PHE A 22 -6.331 -1.233 2.808 1.00 0.00 N ATOM 260 CA PHE A 22 -7.201 -0.455 3.681 1.00 0.00 C ATOM 261 C PHE A 22 -8.652 -0.537 3.218 1.00 0.00 C ATOM 262 O PHE A 22 -8.955 -0.316 2.045 1.00 0.00 O ATOM 263 CB PHE A 22 -6.747 1.006 3.717 1.00 0.00 C ATOM 264 CG PHE A 22 -5.353 1.188 4.245 1.00 0.00 C ATOM 265 CD1 PHE A 22 -5.113 1.229 5.609 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.281 1.319 3.376 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.831 1.396 6.098 1.00 0.00 C ATOM 268 CE2 PHE A 22 -2.997 1.486 3.859 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.772 1.526 5.221 1.00 0.00 C ATOM 0 H PHE A 22 -6.452 -1.042 1.813 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.135 -0.874 4.685 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.802 1.420 2.710 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.439 1.578 4.336 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.938 1.129 6.299 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.451 1.290 2.310 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.658 1.425 7.164 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.170 1.585 3.172 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.769 1.659 5.600 1.00 0.00 H new ATOM 279 N THR A 23 -9.547 -0.858 4.148 1.00 0.00 N ATOM 280 CA THR A 23 -10.966 -0.972 3.836 1.00 0.00 C ATOM 281 C THR A 23 -11.568 0.389 3.508 1.00 0.00 C ATOM 282 O THR A 23 -12.271 0.544 2.508 1.00 0.00 O ATOM 283 CB THR A 23 -11.749 -1.599 5.004 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.145 -2.838 5.391 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.201 -1.836 4.617 1.00 0.00 C ATOM 0 H THR A 23 -9.314 -1.044 5.123 1.00 0.00 H new ATOM 0 HA THR A 23 -11.047 -1.621 2.964 1.00 0.00 H new ATOM 0 HB THR A 23 -11.722 -0.905 5.844 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.648 -3.229 6.135 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.734 -2.279 5.458 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.667 -0.887 4.352 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.244 -2.512 3.763 1.00 0.00 H new ATOM 293 N LEU A 24 -11.287 1.374 4.354 1.00 0.00 N ATOM 294 CA LEU A 24 -11.801 2.725 4.153 1.00 0.00 C ATOM 295 C LEU A 24 -10.830 3.559 3.322 1.00 0.00 C ATOM 296 O LEU A 24 -9.686 3.780 3.721 1.00 0.00 O ATOM 297 CB LEU A 24 -12.049 3.403 5.501 1.00 0.00 C ATOM 298 CG LEU A 24 -13.093 2.743 6.403 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.082 3.377 7.785 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.477 2.844 5.778 1.00 0.00 C ATOM 0 H LEU A 24 -10.706 1.263 5.185 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.744 2.652 3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.104 3.445 6.043 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.356 4.432 5.316 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.840 1.688 6.509 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.831 2.894 8.413 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.097 3.252 8.235 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.310 4.439 7.700 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.208 2.369 6.433 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.739 3.893 5.642 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.477 2.342 4.811 1.00 0.00 H new ATOM 312 N LYS A 25 -11.295 4.021 2.166 1.00 0.00 N ATOM 313 CA LYS A 25 -10.470 4.833 1.280 1.00 0.00 C ATOM 314 C LYS A 25 -9.644 5.839 2.076 1.00 0.00 C ATOM 315 O LYS A 25 -8.451 6.012 1.826 1.00 0.00 O ATOM 316 CB LYS A 25 -11.348 5.569 0.265 1.00 0.00 C ATOM 317 CG LYS A 25 -10.558 6.360 -0.763 1.00 0.00 C ATOM 318 CD LYS A 25 -9.942 5.450 -1.813 1.00 0.00 C ATOM 319 CE LYS A 25 -8.982 6.211 -2.716 1.00 0.00 C ATOM 320 NZ LYS A 25 -8.615 5.422 -3.924 1.00 0.00 N ATOM 0 H LYS A 25 -12.239 3.847 1.821 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.789 4.169 0.749 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.977 4.844 -0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.015 6.247 0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.212 7.085 -1.247 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.771 6.925 -0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.412 4.633 -1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.732 5.001 -2.416 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.440 7.152 -3.022 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.080 6.462 -2.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.960 5.974 -4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.155 4.536 -3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.473 5.204 -4.470 1.00 0.00 H new ATOM 334 N SER A 26 -10.285 6.498 3.035 1.00 0.00 N ATOM 335 CA SER A 26 -9.609 7.488 3.866 1.00 0.00 C ATOM 336 C SER A 26 -8.335 6.908 4.474 1.00 0.00 C ATOM 337 O SER A 26 -7.249 7.467 4.319 1.00 0.00 O ATOM 338 CB SER A 26 -10.542 7.975 4.976 1.00 0.00 C ATOM 339 OG SER A 26 -9.920 8.977 5.762 1.00 0.00 O ATOM 0 H SER A 26 -11.272 6.365 3.256 1.00 0.00 H new ATOM 0 HA SER A 26 -9.337 8.333 3.233 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.459 8.369 4.538 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.827 7.136 5.610 1.00 0.00 H new ATOM 0 HG SER A 26 -10.537 9.273 6.463 1.00 0.00 H new ATOM 345 N HIS A 27 -8.477 5.782 5.166 1.00 0.00 N ATOM 346 CA HIS A 27 -7.338 5.125 5.798 1.00 0.00 C ATOM 347 C HIS A 27 -6.112 5.172 4.891 1.00 0.00 C ATOM 348 O HIS A 27 -5.088 5.757 5.244 1.00 0.00 O ATOM 349 CB HIS A 27 -7.683 3.674 6.135 1.00 0.00 C ATOM 350 CG HIS A 27 -8.545 3.530 7.351 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.756 4.370 8.392 1.00 0.00 N flip ATOM 352 CD2 HIS A 27 -9.315 2.414 7.600 1.00 0.00 C flip ATOM 353 CE1 HIS A 27 -9.641 3.752 9.241 1.00 0.00 C flip ATOM 354 NE2 HIS A 27 -9.963 2.573 8.740 1.00 0.00 N flip ATOM 0 H HIS A 27 -9.368 5.306 5.303 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.106 5.659 6.720 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.192 3.223 5.283 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.759 3.115 6.286 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.379 1.545 6.962 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.013 4.163 10.168 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.603 1.900 9.162 1.00 0.00 H new ATOM 362 N LEU A 28 -6.223 4.551 3.722 1.00 0.00 N ATOM 363 CA LEU A 28 -5.124 4.521 2.764 1.00 0.00 C ATOM 364 C LEU A 28 -4.606 5.928 2.485 1.00 0.00 C ATOM 365 O LEU A 28 -3.436 6.227 2.720 1.00 0.00 O ATOM 366 CB LEU A 28 -5.576 3.864 1.459 1.00 0.00 C ATOM 367 CG LEU A 28 -4.613 3.986 0.277 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.302 3.279 0.582 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.245 3.420 -0.986 1.00 0.00 C ATOM 0 H LEU A 28 -7.063 4.061 3.415 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.314 3.935 3.197 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.752 2.806 1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.532 4.299 1.169 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.402 5.043 0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.629 3.376 -0.270 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.841 3.730 1.461 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.494 2.223 0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.546 3.515 -1.817 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.485 2.368 -0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.157 3.971 -1.215 1.00 0.00 H new ATOM 381 N ASN A 29 -5.486 6.789 1.985 1.00 0.00 N ATOM 382 CA ASN A 29 -5.118 8.166 1.676 1.00 0.00 C ATOM 383 C ASN A 29 -4.251 8.759 2.783 1.00 0.00 C ATOM 384 O ASN A 29 -3.143 9.230 2.530 1.00 0.00 O ATOM 385 CB ASN A 29 -6.373 9.020 1.483 1.00 0.00 C ATOM 386 CG ASN A 29 -6.865 9.009 0.049 1.00 0.00 C ATOM 387 OD1 ASN A 29 -7.783 8.098 -0.254 1.00 0.00 O flip ATOM 388 ND2 ASN A 29 -6.426 9.809 -0.776 1.00 0.00 N flip ATOM 0 H ASN A 29 -6.459 6.558 1.785 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.542 8.163 0.750 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.163 8.653 2.138 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.161 10.046 1.784 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.721 10.492 -0.499 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.767 9.789 -1.737 1.00 0.00 H new ATOM 395 N GLN A 30 -4.764 8.730 4.009 1.00 0.00 N ATOM 396 CA GLN A 30 -4.036 9.264 5.153 1.00 0.00 C ATOM 397 C GLN A 30 -2.776 8.449 5.427 1.00 0.00 C ATOM 398 O GLN A 30 -1.785 8.972 5.937 1.00 0.00 O ATOM 399 CB GLN A 30 -4.931 9.274 6.394 1.00 0.00 C ATOM 400 CG GLN A 30 -4.444 10.210 7.488 1.00 0.00 C ATOM 401 CD GLN A 30 -5.546 10.605 8.451 1.00 0.00 C ATOM 402 OE1 GLN A 30 -5.629 10.086 9.565 1.00 0.00 O ATOM 403 NE2 GLN A 30 -6.401 11.528 8.027 1.00 0.00 N ATOM 0 H GLN A 30 -5.680 8.343 4.235 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.740 10.286 4.918 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.940 9.564 6.102 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.994 8.262 6.794 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.638 9.728 8.042 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.025 11.108 7.033 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.295 11.932 7.096 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.163 11.833 8.632 1.00 0.00 H new ATOM 412 N HIS A 31 -2.822 7.166 5.083 1.00 0.00 N ATOM 413 CA HIS A 31 -1.683 6.278 5.291 1.00 0.00 C ATOM 414 C HIS A 31 -0.520 6.664 4.383 1.00 0.00 C ATOM 415 O HIS A 31 0.627 6.730 4.823 1.00 0.00 O ATOM 416 CB HIS A 31 -2.088 4.826 5.033 1.00 0.00 C ATOM 417 CG HIS A 31 -0.966 3.973 4.528 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.133 3.254 5.360 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.541 3.724 3.267 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.756 2.601 4.633 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.530 2.869 3.359 1.00 0.00 N ATOM 0 H HIS A 31 -3.635 6.718 4.659 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.360 6.378 6.327 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.474 4.395 5.957 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.902 4.808 4.309 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.965 4.123 2.358 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.535 1.958 5.015 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.064 2.501 2.572 1.00 0.00 H new ATOM 429 N GLN A 32 -0.825 6.917 3.114 1.00 0.00 N ATOM 430 CA GLN A 32 0.196 7.295 2.144 1.00 0.00 C ATOM 431 C GLN A 32 1.089 8.401 2.697 1.00 0.00 C ATOM 432 O GLN A 32 2.204 8.609 2.218 1.00 0.00 O ATOM 433 CB GLN A 32 -0.456 7.754 0.839 1.00 0.00 C ATOM 434 CG GLN A 32 -1.170 6.640 0.091 1.00 0.00 C ATOM 435 CD GLN A 32 -1.709 7.091 -1.253 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.756 8.285 -1.546 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.118 6.134 -2.078 1.00 0.00 N ATOM 0 H GLN A 32 -1.770 6.867 2.734 1.00 0.00 H new ATOM 0 HA GLN A 32 0.814 6.420 1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.170 8.548 1.059 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.309 8.183 0.192 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.481 5.809 -0.059 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.992 6.267 0.701 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.061 5.156 -1.793 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.489 6.377 -2.996 1.00 0.00 H new ATOM 446 N ARG A 33 0.591 9.108 3.706 1.00 0.00 N ATOM 447 CA ARG A 33 1.343 10.194 4.322 1.00 0.00 C ATOM 448 C ARG A 33 2.683 9.694 4.854 1.00 0.00 C ATOM 449 O ARG A 33 3.679 10.418 4.833 1.00 0.00 O ATOM 450 CB ARG A 33 0.534 10.822 5.459 1.00 0.00 C ATOM 451 CG ARG A 33 -0.725 11.532 4.990 1.00 0.00 C ATOM 452 CD ARG A 33 -1.408 12.269 6.131 1.00 0.00 C ATOM 453 NE ARG A 33 -2.539 13.069 5.668 1.00 0.00 N ATOM 454 CZ ARG A 33 -3.029 14.105 6.339 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.491 14.465 7.496 1.00 0.00 N ATOM 456 NH2 ARG A 33 -4.060 14.784 5.852 1.00 0.00 N ATOM 0 H ARG A 33 -0.330 8.948 4.114 1.00 0.00 H new ATOM 0 HA ARG A 33 1.533 10.949 3.559 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.258 10.044 6.171 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.165 11.533 5.993 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.472 12.238 4.199 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.415 10.806 4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.753 11.548 6.872 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.686 12.916 6.628 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.976 12.818 4.781 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.698 13.946 7.873 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.870 15.261 8.009 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.476 14.510 4.962 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.436 15.580 6.368 1.00 0.00 H new ATOM 470 N ILE A 34 2.700 8.453 5.329 1.00 0.00 N ATOM 471 CA ILE A 34 3.917 7.857 5.865 1.00 0.00 C ATOM 472 C ILE A 34 4.993 7.744 4.791 1.00 0.00 C ATOM 473 O ILE A 34 6.145 7.421 5.082 1.00 0.00 O ATOM 474 CB ILE A 34 3.647 6.460 6.454 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.458 5.437 5.332 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.425 6.493 7.359 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.372 4.009 5.824 1.00 0.00 C ATOM 0 H ILE A 34 1.884 7.841 5.353 1.00 0.00 H new ATOM 0 HA ILE A 34 4.268 8.516 6.659 1.00 0.00 H new ATOM 0 HB ILE A 34 4.509 6.162 7.051 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.549 5.678 4.781 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.288 5.522 4.631 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.248 5.498 7.767 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.596 7.195 8.175 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.555 6.810 6.784 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.238 3.339 4.975 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.291 3.749 6.350 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.525 3.908 6.502 1.00 0.00 H new ATOM 489 N HIS A 35 4.610 8.015 3.547 1.00 0.00 N ATOM 490 CA HIS A 35 5.544 7.947 2.428 1.00 0.00 C ATOM 491 C HIS A 35 5.839 9.340 1.881 1.00 0.00 C ATOM 492 O HIS A 35 6.940 9.611 1.402 1.00 0.00 O ATOM 493 CB HIS A 35 4.978 7.060 1.319 1.00 0.00 C ATOM 494 CG HIS A 35 4.580 5.694 1.788 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.464 4.812 2.372 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.384 5.062 1.758 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.829 3.695 2.680 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.565 3.821 2.318 1.00 0.00 N ATOM 0 H HIS A 35 3.661 8.283 3.288 1.00 0.00 H new ATOM 0 HA HIS A 35 6.476 7.514 2.790 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.110 7.551 0.880 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.722 6.961 0.529 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.454 4.993 2.540 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.459 5.459 1.367 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.269 2.827 3.148 1.00 0.00 H new