USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 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 60:sc= -0.422 USER MOD Set 1.2: A 15 CYS SG : rot -43:sc= -0.0115 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.06 K(o=-2.9,f=-7.3!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -1.45 X(o=-2.9,f=-3.1) USER MOD Single : A 10 MET CE :methyl -141:sc= -6.44! (180deg=-9.71!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 100 N MET A 10 -7.377 -7.851 -3.538 1.00 0.00 N ATOM 101 CA MET A 10 -6.721 -6.763 -4.254 1.00 0.00 C ATOM 102 C MET A 10 -5.235 -6.705 -3.912 1.00 0.00 C ATOM 103 O MET A 10 -4.860 -6.576 -2.746 1.00 0.00 O ATOM 104 CB MET A 10 -7.386 -5.428 -3.916 1.00 0.00 C ATOM 105 CG MET A 10 -7.295 -4.403 -5.034 1.00 0.00 C ATOM 106 SD MET A 10 -5.600 -4.119 -5.580 1.00 0.00 S ATOM 107 CE MET A 10 -4.806 -3.716 -4.025 1.00 0.00 C ATOM 0 HA MET A 10 -6.823 -6.951 -5.323 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.436 -5.604 -3.680 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.922 -5.017 -3.019 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.893 -4.740 -5.880 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.726 -3.461 -4.694 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.083 -2.915 -4.182 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.558 -3.390 -3.306 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.293 -4.597 -3.639 1.00 0.00 H new ATOM 117 N LYS A 11 -4.393 -6.801 -4.935 1.00 0.00 N ATOM 118 CA LYS A 11 -2.948 -6.759 -4.744 1.00 0.00 C ATOM 119 C LYS A 11 -2.402 -5.365 -5.036 1.00 0.00 C ATOM 120 O LYS A 11 -2.603 -4.823 -6.123 1.00 0.00 O ATOM 121 CB LYS A 11 -2.263 -7.786 -5.648 1.00 0.00 C ATOM 122 CG LYS A 11 -0.770 -7.915 -5.400 1.00 0.00 C ATOM 123 CD LYS A 11 -0.149 -8.986 -6.282 1.00 0.00 C ATOM 124 CE LYS A 11 1.358 -8.813 -6.389 1.00 0.00 C ATOM 125 NZ LYS A 11 1.730 -7.812 -7.427 1.00 0.00 N ATOM 0 H LYS A 11 -4.687 -6.909 -5.906 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.737 -7.003 -3.703 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.733 -8.758 -5.500 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.427 -7.508 -6.689 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.284 -6.958 -5.591 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.594 -8.158 -4.352 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.375 -9.971 -5.874 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.593 -8.943 -7.277 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.757 -8.501 -5.424 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.817 -9.772 -6.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.765 -7.723 -7.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.372 -8.122 -8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.313 -6.890 -7.186 1.00 0.00 H new ATOM 139 N CYS A 12 -1.708 -4.790 -4.059 1.00 0.00 N ATOM 140 CA CYS A 12 -1.131 -3.460 -4.210 1.00 0.00 C ATOM 141 C CYS A 12 -0.178 -3.413 -5.401 1.00 0.00 C ATOM 142 O CYS A 12 0.648 -4.304 -5.604 1.00 0.00 O ATOM 143 CB CYS A 12 -0.390 -3.054 -2.935 1.00 0.00 C ATOM 144 SG CYS A 12 0.299 -1.369 -2.979 1.00 0.00 S ATOM 0 H CYS A 12 -1.532 -5.225 -3.154 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.945 -2.757 -4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.073 -3.133 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.420 -3.762 -2.758 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.662 -0.511 -3.153 1.00 0.00 H new ATOM 149 N PRO A 13 -0.293 -2.349 -6.210 1.00 0.00 N ATOM 150 CA PRO A 13 0.549 -2.159 -7.394 1.00 0.00 C ATOM 151 C PRO A 13 1.998 -1.849 -7.031 1.00 0.00 C ATOM 152 O PRO A 13 2.851 -1.708 -7.907 1.00 0.00 O ATOM 153 CB PRO A 13 -0.093 -0.962 -8.099 1.00 0.00 C ATOM 154 CG PRO A 13 -0.789 -0.213 -7.015 1.00 0.00 C ATOM 155 CD PRO A 13 -1.256 -1.249 -6.029 1.00 0.00 C ATOM 0 HA PRO A 13 0.596 -3.058 -8.009 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.658 -0.342 -8.590 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.793 -1.285 -8.870 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.117 0.502 -6.541 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.630 0.355 -7.412 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.243 -0.867 -5.008 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.277 -1.570 -6.236 1.00 0.00 H new ATOM 163 N TYR A 14 2.268 -1.745 -5.735 1.00 0.00 N ATOM 164 CA TYR A 14 3.614 -1.449 -5.256 1.00 0.00 C ATOM 165 C TYR A 14 4.146 -2.587 -4.390 1.00 0.00 C ATOM 166 O TYR A 14 5.219 -3.132 -4.649 1.00 0.00 O ATOM 167 CB TYR A 14 3.620 -0.142 -4.462 1.00 0.00 C ATOM 168 CG TYR A 14 3.566 1.094 -5.330 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.607 1.226 -6.327 1.00 0.00 C ATOM 170 CD2 TYR A 14 4.475 2.130 -5.155 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.554 2.354 -7.123 1.00 0.00 C ATOM 172 CE2 TYR A 14 4.429 3.262 -5.946 1.00 0.00 C ATOM 173 CZ TYR A 14 3.467 3.369 -6.929 1.00 0.00 C ATOM 174 OH TYR A 14 3.419 4.494 -7.719 1.00 0.00 O ATOM 0 H TYR A 14 1.574 -1.861 -4.997 1.00 0.00 H new ATOM 0 HA TYR A 14 4.266 -1.341 -6.123 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.768 -0.136 -3.782 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.519 -0.105 -3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.891 0.433 -6.482 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.231 2.049 -4.388 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.802 2.440 -7.893 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.142 4.059 -5.796 1.00 0.00 H new ATOM 0 HH TYR A 14 4.131 5.112 -7.451 1.00 0.00 H new ATOM 184 N CYS A 15 3.386 -2.941 -3.358 1.00 0.00 N ATOM 185 CA CYS A 15 3.778 -4.013 -2.452 1.00 0.00 C ATOM 186 C CYS A 15 2.849 -5.215 -2.597 1.00 0.00 C ATOM 187 O CYS A 15 1.969 -5.232 -3.457 1.00 0.00 O ATOM 188 CB CYS A 15 3.765 -3.516 -1.005 1.00 0.00 C ATOM 189 SG CYS A 15 2.118 -3.023 -0.403 1.00 0.00 S ATOM 0 H CYS A 15 2.495 -2.500 -3.129 1.00 0.00 H new ATOM 0 HA CYS A 15 4.789 -4.324 -2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.156 -4.302 -0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.441 -2.666 -0.918 1.00 0.00 H new ATOM 0 HG CYS A 15 1.511 -2.328 -1.319 1.00 0.00 H new ATOM 194 N ASP A 16 3.052 -6.217 -1.749 1.00 0.00 N ATOM 195 CA ASP A 16 2.232 -7.423 -1.781 1.00 0.00 C ATOM 196 C ASP A 16 0.990 -7.259 -0.910 1.00 0.00 C ATOM 197 O ASP A 16 -0.066 -7.819 -1.205 1.00 0.00 O ATOM 198 CB ASP A 16 3.044 -8.630 -1.311 1.00 0.00 C ATOM 199 CG ASP A 16 4.459 -8.625 -1.857 1.00 0.00 C ATOM 200 OD1 ASP A 16 4.648 -9.048 -3.016 1.00 0.00 O ATOM 201 OD2 ASP A 16 5.376 -8.198 -1.125 1.00 0.00 O ATOM 0 H ASP A 16 3.777 -6.218 -1.031 1.00 0.00 H new ATOM 0 HA ASP A 16 1.913 -7.588 -2.810 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.078 -8.639 -0.222 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.541 -9.546 -1.622 1.00 0.00 H new ATOM 206 N PHE A 17 1.125 -6.489 0.165 1.00 0.00 N ATOM 207 CA PHE A 17 0.015 -6.254 1.081 1.00 0.00 C ATOM 208 C PHE A 17 -1.288 -6.045 0.314 1.00 0.00 C ATOM 209 O PHE A 17 -1.425 -5.089 -0.449 1.00 0.00 O ATOM 210 CB PHE A 17 0.302 -5.036 1.961 1.00 0.00 C ATOM 211 CG PHE A 17 1.424 -5.252 2.936 1.00 0.00 C ATOM 212 CD1 PHE A 17 1.192 -5.869 4.154 1.00 0.00 C ATOM 213 CD2 PHE A 17 2.712 -4.839 2.633 1.00 0.00 C ATOM 214 CE1 PHE A 17 2.223 -6.069 5.053 1.00 0.00 C ATOM 215 CE2 PHE A 17 3.747 -5.036 3.528 1.00 0.00 C ATOM 216 CZ PHE A 17 3.502 -5.653 4.739 1.00 0.00 C ATOM 0 H PHE A 17 1.992 -6.017 0.423 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.094 -7.134 1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.544 -4.186 1.323 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.602 -4.774 2.511 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.194 -6.198 4.404 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.909 -4.358 1.687 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.028 -6.550 6.000 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.746 -4.708 3.281 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.309 -5.810 5.439 1.00 0.00 H new ATOM 226 N TYR A 18 -2.241 -6.947 0.522 1.00 0.00 N ATOM 227 CA TYR A 18 -3.531 -6.864 -0.151 1.00 0.00 C ATOM 228 C TYR A 18 -4.484 -5.946 0.608 1.00 0.00 C ATOM 229 O TYR A 18 -4.228 -5.577 1.755 1.00 0.00 O ATOM 230 CB TYR A 18 -4.149 -8.257 -0.288 1.00 0.00 C ATOM 231 CG TYR A 18 -3.263 -9.243 -1.017 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.253 -9.303 -2.405 1.00 0.00 C ATOM 233 CD2 TYR A 18 -2.436 -10.112 -0.317 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.446 -10.203 -3.074 1.00 0.00 C ATOM 235 CE2 TYR A 18 -1.625 -11.014 -0.978 1.00 0.00 C ATOM 236 CZ TYR A 18 -1.634 -11.056 -2.357 1.00 0.00 C ATOM 237 OH TYR A 18 -0.828 -11.953 -3.020 1.00 0.00 O ATOM 0 H TYR A 18 -2.144 -7.744 1.151 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.367 -6.446 -1.144 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.371 -8.646 0.706 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.098 -8.174 -0.817 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.886 -8.635 -2.970 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.427 -10.082 0.763 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.451 -10.238 -4.153 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.988 -11.683 -0.418 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.319 -12.479 -2.368 1.00 0.00 H new ATOM 247 N PHE A 19 -5.585 -5.580 -0.040 1.00 0.00 N ATOM 248 CA PHE A 19 -6.578 -4.705 0.572 1.00 0.00 C ATOM 249 C PHE A 19 -7.983 -5.278 0.410 1.00 0.00 C ATOM 250 O PHE A 19 -8.237 -6.080 -0.489 1.00 0.00 O ATOM 251 CB PHE A 19 -6.509 -3.308 -0.049 1.00 0.00 C ATOM 252 CG PHE A 19 -5.515 -2.402 0.620 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.155 -2.634 0.497 1.00 0.00 C ATOM 254 CD2 PHE A 19 -5.942 -1.320 1.373 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.237 -1.802 1.111 1.00 0.00 C ATOM 256 CE2 PHE A 19 -5.029 -0.485 1.989 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.675 -0.727 1.859 1.00 0.00 C ATOM 0 H PHE A 19 -5.812 -5.876 -0.989 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.356 -4.633 1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.251 -3.401 -1.104 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.496 -2.849 -0.001 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.808 -3.475 -0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.999 -1.127 1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.179 -1.993 1.006 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.374 0.356 2.572 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.960 -0.077 2.341 1.00 0.00 H new ATOM 338 N ASP A 25 -9.601 4.405 -0.020 1.00 0.00 N ATOM 339 CA ASP A 25 -8.550 4.192 0.968 1.00 0.00 C ATOM 340 C ASP A 25 -7.305 3.597 0.318 1.00 0.00 C ATOM 341 O ASP A 25 -6.178 3.946 0.672 1.00 0.00 O ATOM 342 CB ASP A 25 -9.047 3.271 2.083 1.00 0.00 C ATOM 343 CG ASP A 25 -7.919 2.751 2.952 1.00 0.00 C ATOM 344 OD1 ASP A 25 -6.923 3.483 3.131 1.00 0.00 O ATOM 345 OD2 ASP A 25 -8.031 1.612 3.451 1.00 0.00 O ATOM 0 HA ASP A 25 -8.288 5.159 1.396 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.761 3.811 2.705 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.581 2.428 1.643 1.00 0.00 H new ATOM 350 N LEU A 26 -7.515 2.695 -0.635 1.00 0.00 N ATOM 351 CA LEU A 26 -6.410 2.050 -1.335 1.00 0.00 C ATOM 352 C LEU A 26 -5.565 3.076 -2.082 1.00 0.00 C ATOM 353 O LEU A 26 -4.380 3.245 -1.796 1.00 0.00 O ATOM 354 CB LEU A 26 -6.943 1.002 -2.314 1.00 0.00 C ATOM 355 CG LEU A 26 -5.949 0.491 -3.358 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.830 -0.293 -2.690 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.658 -0.366 -4.396 1.00 0.00 C ATOM 0 H LEU A 26 -8.440 2.394 -0.940 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.780 1.559 -0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.307 0.150 -1.740 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.802 1.425 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.510 1.350 -3.865 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.132 -0.649 -3.448 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.304 0.352 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.251 -1.145 -2.156 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.935 -0.721 -5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.125 -1.220 -3.905 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.423 0.228 -4.897 1.00 0.00 H new ATOM 369 N GLN A 27 -6.183 3.761 -3.039 1.00 0.00 N ATOM 370 CA GLN A 27 -5.487 4.772 -3.826 1.00 0.00 C ATOM 371 C GLN A 27 -4.459 5.511 -2.975 1.00 0.00 C ATOM 372 O GLN A 27 -3.323 5.721 -3.401 1.00 0.00 O ATOM 373 CB GLN A 27 -6.488 5.768 -4.415 1.00 0.00 C ATOM 374 CG GLN A 27 -7.343 5.184 -5.529 1.00 0.00 C ATOM 375 CD GLN A 27 -6.622 5.151 -6.862 1.00 0.00 C ATOM 376 OE1 GLN A 27 -6.509 6.169 -7.545 1.00 0.00 O ATOM 377 NE2 GLN A 27 -6.128 3.977 -7.239 1.00 0.00 N ATOM 0 H GLN A 27 -7.164 3.634 -3.288 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.965 4.268 -4.639 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.140 6.129 -3.619 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.945 6.632 -4.799 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.644 4.172 -5.258 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.255 5.772 -5.628 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.245 3.159 -6.641 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.632 3.894 -8.126 1.00 0.00 H new ATOM 386 N ARG A 28 -4.864 5.902 -1.772 1.00 0.00 N ATOM 387 CA ARG A 28 -3.978 6.619 -0.862 1.00 0.00 C ATOM 388 C ARG A 28 -2.756 5.774 -0.517 1.00 0.00 C ATOM 389 O ARG A 28 -1.624 6.258 -0.551 1.00 0.00 O ATOM 390 CB ARG A 28 -4.726 7.001 0.416 1.00 0.00 C ATOM 391 CG ARG A 28 -3.822 7.542 1.512 1.00 0.00 C ATOM 392 CD ARG A 28 -4.426 7.325 2.890 1.00 0.00 C ATOM 393 NE ARG A 28 -5.264 8.448 3.303 1.00 0.00 N ATOM 394 CZ ARG A 28 -6.172 8.371 4.270 1.00 0.00 C ATOM 395 NH1 ARG A 28 -6.358 7.230 4.920 1.00 0.00 N ATOM 396 NH2 ARG A 28 -6.896 9.436 4.588 1.00 0.00 N ATOM 0 H ARG A 28 -5.800 5.735 -1.404 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.641 7.527 -1.362 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.480 7.751 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.256 6.126 0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.850 7.052 1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.651 8.607 1.352 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.020 6.411 2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.627 7.182 3.618 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.146 9.340 2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.803 6.409 4.678 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.056 7.174 5.662 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.756 10.315 4.090 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.593 9.376 5.330 1.00 0.00 H new ATOM 410 N HIS A 29 -2.992 4.509 -0.183 1.00 0.00 N ATOM 411 CA HIS A 29 -1.910 3.596 0.169 1.00 0.00 C ATOM 412 C HIS A 29 -0.809 3.626 -0.887 1.00 0.00 C ATOM 413 O HIS A 29 0.374 3.736 -0.561 1.00 0.00 O ATOM 414 CB HIS A 29 -2.445 2.173 0.325 1.00 0.00 C ATOM 415 CG HIS A 29 -1.375 1.153 0.563 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.912 0.827 1.820 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.676 0.383 -0.304 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.026 -0.097 1.716 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.187 -0.385 0.437 1.00 0.00 N ATOM 0 H HIS A 29 -3.923 4.093 -0.149 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.487 3.922 1.119 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.150 2.148 1.156 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.000 1.902 -0.573 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.779 0.375 -1.379 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.569 -0.541 2.537 1.00 0.00 H new ATOM 0 HE2 HIS A 29 0.846 -1.067 0.061 1.00 0.00 H new ATOM 427 N ILE A 30 -1.205 3.526 -2.151 1.00 0.00 N ATOM 428 CA ILE A 30 -0.252 3.542 -3.254 1.00 0.00 C ATOM 429 C ILE A 30 0.564 4.830 -3.257 1.00 0.00 C ATOM 430 O ILE A 30 1.781 4.806 -3.080 1.00 0.00 O ATOM 431 CB ILE A 30 -0.961 3.393 -4.613 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.733 2.073 -4.669 1.00 0.00 C ATOM 433 CG2 ILE A 30 0.048 3.471 -5.748 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.599 1.931 -5.901 1.00 0.00 C ATOM 0 H ILE A 30 -2.180 3.433 -2.437 1.00 0.00 H new ATOM 0 HA ILE A 30 0.415 2.693 -3.107 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.671 4.212 -4.727 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.024 1.245 -4.636 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.361 1.991 -3.782 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.468 3.364 -6.702 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.557 4.434 -5.717 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.780 2.670 -5.640 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.116 0.972 -5.874 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.331 2.738 -5.926 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.974 1.981 -6.793 1.00 0.00 H new ATOM 446 N TRP A 31 -0.116 5.953 -3.457 1.00 0.00 N ATOM 447 CA TRP A 31 0.546 7.253 -3.482 1.00 0.00 C ATOM 448 C TRP A 31 1.518 7.391 -2.315 1.00 0.00 C ATOM 449 O TRP A 31 2.582 7.993 -2.450 1.00 0.00 O ATOM 450 CB TRP A 31 -0.490 8.377 -3.434 1.00 0.00 C ATOM 451 CG TRP A 31 -0.976 8.795 -4.788 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.232 8.907 -5.928 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.315 9.158 -5.144 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.027 9.318 -6.970 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.309 9.478 -6.516 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.518 9.242 -4.438 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.459 9.876 -7.192 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.659 9.638 -5.111 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.623 9.950 -6.476 1.00 0.00 C ATOM 0 H TRP A 31 -1.125 5.990 -3.604 1.00 0.00 H new ATOM 0 HA TRP A 31 1.110 7.328 -4.412 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.341 8.052 -2.835 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.056 9.240 -2.929 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.826 8.702 -6.000 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -0.713 9.478 -7.927 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.556 9.002 -3.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.434 10.118 -8.244 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.594 9.708 -4.575 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.532 10.255 -6.973 1.00 0.00 H new ATOM 470 N ALA A 32 1.145 6.828 -1.170 1.00 0.00 N ATOM 471 CA ALA A 32 1.986 6.886 0.019 1.00 0.00 C ATOM 472 C ALA A 32 3.378 6.334 -0.265 1.00 0.00 C ATOM 473 O ALA A 32 4.385 6.946 0.094 1.00 0.00 O ATOM 474 CB ALA A 32 1.336 6.121 1.163 1.00 0.00 C ATOM 0 H ALA A 32 0.266 6.327 -1.041 1.00 0.00 H new ATOM 0 HA ALA A 32 2.091 7.932 0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.975 6.173 2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.366 6.563 1.391 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.201 5.079 0.873 1.00 0.00 H new ATOM 480 N HIS A 33 3.429 5.174 -0.912 1.00 0.00 N ATOM 481 CA HIS A 33 4.700 4.539 -1.244 1.00 0.00 C ATOM 482 C HIS A 33 5.695 5.564 -1.781 1.00 0.00 C ATOM 483 O HIS A 33 6.771 5.752 -1.216 1.00 0.00 O ATOM 484 CB HIS A 33 4.486 3.430 -2.275 1.00 0.00 C ATOM 485 CG HIS A 33 4.040 2.133 -1.675 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.836 1.377 -0.841 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.872 1.459 -1.790 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.178 0.293 -0.471 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.983 0.319 -1.033 1.00 0.00 N ATOM 0 H HIS A 33 2.606 4.655 -1.217 1.00 0.00 H new ATOM 0 HA HIS A 33 5.110 4.103 -0.333 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.743 3.759 -3.002 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.416 3.268 -2.820 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.785 1.617 -0.554 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.012 1.762 -2.370 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.553 -0.483 0.180 1.00 0.00 H new ATOM 497 N GLU A 34 5.327 6.222 -2.876 1.00 0.00 N ATOM 498 CA GLU A 34 6.189 7.226 -3.489 1.00 0.00 C ATOM 499 C GLU A 34 6.613 8.276 -2.467 1.00 0.00 C ATOM 500 O GLU A 34 7.797 8.424 -2.167 1.00 0.00 O ATOM 501 CB GLU A 34 5.471 7.899 -4.661 1.00 0.00 C ATOM 502 CG GLU A 34 5.234 6.974 -5.843 1.00 0.00 C ATOM 503 CD GLU A 34 6.483 6.760 -6.675 1.00 0.00 C ATOM 504 OE1 GLU A 34 6.740 7.581 -7.580 1.00 0.00 O ATOM 505 OE2 GLU A 34 7.203 5.771 -6.423 1.00 0.00 O ATOM 0 H GLU A 34 4.439 6.078 -3.356 1.00 0.00 H new ATOM 0 HA GLU A 34 7.083 6.724 -3.860 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.512 8.285 -4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 34 6.059 8.755 -4.993 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.874 6.011 -5.480 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.449 7.390 -6.474 1.00 0.00 H new ATOM 512 N GLY A 35 5.636 9.005 -1.935 1.00 0.00 N ATOM 513 CA GLY A 35 5.927 10.033 -0.953 1.00 0.00 C ATOM 514 C GLY A 35 4.922 11.166 -0.984 1.00 0.00 C ATOM 515 O GLY A 35 5.296 12.335 -1.085 1.00 0.00 O ATOM 0 H GLY A 35 4.648 8.902 -2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.937 9.588 0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.925 10.432 -1.134 1.00 0.00 H new ATOM 519 N VAL A 36 3.641 10.822 -0.899 1.00 0.00 N ATOM 520 CA VAL A 36 2.578 11.819 -0.919 1.00 0.00 C ATOM 521 C VAL A 36 1.894 11.921 0.440 1.00 0.00 C ATOM 522 O VAL A 36 1.668 10.914 1.111 1.00 0.00 O ATOM 523 CB VAL A 36 1.520 11.491 -1.990 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.394 12.513 -1.959 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.160 11.432 -3.369 1.00 0.00 C ATOM 0 H VAL A 36 3.314 9.859 -0.816 1.00 0.00 H new ATOM 0 HA VAL A 36 3.045 12.774 -1.160 1.00 0.00 H new ATOM 0 HB VAL A 36 1.095 10.512 -1.769 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.344 12.265 -2.722 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -0.081 12.501 -0.978 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.799 13.506 -2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.399 11.199 -4.114 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.613 12.396 -3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 36 2.928 10.658 -3.381 1.00 0.00 H new