USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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= 0.292 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -0.628 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.41! K(o=-4.6!,f=-7.8) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.83 K(o=-4.6,f=-9.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.17 F(o=-1.1,f=-0.17) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.349 K(o=-0.35,f=-4.3!) USER MOD Single : A 25 ASN : amide:sc= -0.184 K(o=-0.18,f=-0.77) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0295 USER MOD Single : A 27 HIS : no HD1:sc= -0.067 X(o=-0.067,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.53 K(o=-0.53,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -2.893 -3.253 -2.594 1.00 0.00 N ATOM 136 CA TYR A 13 -1.591 -2.670 -2.295 1.00 0.00 C ATOM 137 C TYR A 13 -0.580 -3.753 -1.931 1.00 0.00 C ATOM 138 O TYR A 13 -0.622 -4.316 -0.837 1.00 0.00 O ATOM 139 CB TYR A 13 -1.710 -1.662 -1.150 1.00 0.00 C ATOM 140 CG TYR A 13 -2.806 -0.641 -1.354 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.613 0.459 -2.182 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.035 -0.775 -0.720 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.611 1.395 -2.371 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.040 0.155 -0.904 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.823 1.238 -1.730 1.00 0.00 C ATOM 146 OH TYR A 13 -5.820 2.168 -1.916 1.00 0.00 O ATOM 0 HA TYR A 13 -1.239 -2.154 -3.188 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.895 -2.201 -0.221 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.759 -1.143 -1.034 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.666 0.584 -2.686 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.208 -1.621 -0.072 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.444 2.245 -3.017 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.990 0.035 -0.404 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.609 1.910 -1.395 1.00 0.00 H new ATOM 156 N LYS A 14 0.330 -4.038 -2.856 1.00 0.00 N ATOM 157 CA LYS A 14 1.355 -5.052 -2.634 1.00 0.00 C ATOM 158 C LYS A 14 2.693 -4.609 -3.218 1.00 0.00 C ATOM 159 O LYS A 14 2.804 -4.352 -4.417 1.00 0.00 O ATOM 160 CB LYS A 14 0.929 -6.382 -3.260 1.00 0.00 C ATOM 161 CG LYS A 14 2.045 -7.411 -3.320 1.00 0.00 C ATOM 162 CD LYS A 14 1.543 -8.748 -3.838 1.00 0.00 C ATOM 163 CE LYS A 14 2.669 -9.566 -4.452 1.00 0.00 C ATOM 164 NZ LYS A 14 2.178 -10.859 -5.005 1.00 0.00 N ATOM 0 H LYS A 14 0.379 -3.581 -3.767 1.00 0.00 H new ATOM 0 HA LYS A 14 1.473 -5.185 -1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.097 -6.793 -2.688 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.561 -6.198 -4.269 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.843 -7.046 -3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.474 -7.542 -2.327 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.088 -9.308 -3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.765 -8.582 -4.583 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.146 -8.990 -5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.431 -9.760 -3.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.975 -11.387 -5.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.746 -11.420 -4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.470 -10.674 -5.744 1.00 0.00 H new ATOM 178 N CYS A 15 3.706 -4.524 -2.363 1.00 0.00 N ATOM 179 CA CYS A 15 5.038 -4.114 -2.793 1.00 0.00 C ATOM 180 C CYS A 15 5.527 -4.982 -3.949 1.00 0.00 C ATOM 181 O CYS A 15 5.113 -6.131 -4.094 1.00 0.00 O ATOM 182 CB CYS A 15 6.022 -4.198 -1.625 1.00 0.00 C ATOM 183 SG CYS A 15 7.721 -3.694 -2.047 1.00 0.00 S ATOM 0 H CYS A 15 3.630 -4.734 -1.368 1.00 0.00 H new ATOM 0 HA CYS A 15 4.980 -3.081 -3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.659 -3.569 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.040 -5.222 -1.252 1.00 0.00 H new ATOM 0 HG CYS A 15 7.995 -2.564 -1.466 1.00 0.00 H new ATOM 188 N ASN A 16 6.412 -4.422 -4.768 1.00 0.00 N ATOM 189 CA ASN A 16 6.959 -5.144 -5.911 1.00 0.00 C ATOM 190 C ASN A 16 8.420 -5.514 -5.673 1.00 0.00 C ATOM 191 O ASN A 16 8.930 -6.471 -6.254 1.00 0.00 O ATOM 192 CB ASN A 16 6.834 -4.300 -7.181 1.00 0.00 C ATOM 193 CG ASN A 16 5.401 -3.896 -7.468 1.00 0.00 C ATOM 194 OD1 ASN A 16 4.846 -3.040 -6.618 1.00 0.00 O flip ATOM 195 ND2 ASN A 16 4.800 -4.348 -8.443 1.00 0.00 N flip ATOM 0 H ASN A 16 6.765 -3.471 -4.661 1.00 0.00 H new ATOM 0 HA ASN A 16 6.387 -6.063 -6.036 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.448 -3.405 -7.081 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.227 -4.863 -8.028 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.266 -5.004 -9.070 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.836 -4.067 -8.623 1.00 0.00 H new ATOM 202 N GLU A 17 9.087 -4.747 -4.816 1.00 0.00 N ATOM 203 CA GLU A 17 10.489 -4.994 -4.503 1.00 0.00 C ATOM 204 C GLU A 17 10.665 -6.351 -3.826 1.00 0.00 C ATOM 205 O GLU A 17 11.562 -7.119 -4.175 1.00 0.00 O ATOM 206 CB GLU A 17 11.035 -3.887 -3.598 1.00 0.00 C ATOM 207 CG GLU A 17 12.551 -3.880 -3.491 1.00 0.00 C ATOM 208 CD GLU A 17 13.228 -3.587 -4.816 1.00 0.00 C ATOM 209 OE1 GLU A 17 13.335 -4.513 -5.646 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.650 -2.430 -5.022 1.00 0.00 O ATOM 0 H GLU A 17 8.679 -3.950 -4.327 1.00 0.00 H new ATOM 0 HA GLU A 17 11.048 -4.998 -5.439 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.702 -2.921 -3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.609 -4.001 -2.601 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.856 -3.133 -2.758 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.890 -4.847 -3.120 1.00 0.00 H new ATOM 217 N CYS A 18 9.802 -6.638 -2.858 1.00 0.00 N ATOM 218 CA CYS A 18 9.860 -7.901 -2.131 1.00 0.00 C ATOM 219 C CYS A 18 8.588 -8.714 -2.350 1.00 0.00 C ATOM 220 O CYS A 18 8.637 -9.933 -2.507 1.00 0.00 O ATOM 221 CB CYS A 18 10.064 -7.644 -0.636 1.00 0.00 C ATOM 222 SG CYS A 18 8.787 -6.584 0.116 1.00 0.00 S ATOM 0 H CYS A 18 9.054 -6.013 -2.558 1.00 0.00 H new ATOM 0 HA CYS A 18 10.705 -8.473 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.082 -8.600 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.039 -7.181 -0.487 1.00 0.00 H new ATOM 0 HG CYS A 18 8.488 -5.619 -0.702 1.00 0.00 H new ATOM 227 N GLY A 19 7.448 -8.029 -2.360 1.00 0.00 N ATOM 228 CA GLY A 19 6.179 -8.703 -2.560 1.00 0.00 C ATOM 229 C GLY A 19 5.317 -8.700 -1.313 1.00 0.00 C ATOM 230 O GLY A 19 4.356 -9.463 -1.212 1.00 0.00 O ATOM 0 H GLY A 19 7.381 -7.019 -2.233 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.638 -8.218 -3.373 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.363 -9.732 -2.868 1.00 0.00 H new ATOM 234 N LYS A 20 5.662 -7.841 -0.360 1.00 0.00 N ATOM 235 CA LYS A 20 4.914 -7.741 0.887 1.00 0.00 C ATOM 236 C LYS A 20 3.557 -7.084 0.657 1.00 0.00 C ATOM 237 O LYS A 20 3.450 -6.097 -0.071 1.00 0.00 O ATOM 238 CB LYS A 20 5.711 -6.942 1.921 1.00 0.00 C ATOM 239 CG LYS A 20 5.421 -7.346 3.357 1.00 0.00 C ATOM 240 CD LYS A 20 6.421 -6.731 4.321 1.00 0.00 C ATOM 241 CE LYS A 20 7.778 -7.411 4.225 1.00 0.00 C ATOM 242 NZ LYS A 20 8.792 -6.752 5.095 1.00 0.00 N ATOM 0 H LYS A 20 6.455 -7.204 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 20 4.749 -8.750 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.776 -7.069 1.724 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.489 -5.882 1.799 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.413 -7.032 3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.451 -8.432 3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.529 -5.668 4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.043 -6.813 5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.680 -8.458 4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.121 -7.393 3.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.728 -7.167 4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.819 -5.733 4.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.538 -6.894 6.093 1.00 0.00 H new ATOM 256 N VAL A 21 2.523 -7.637 1.282 1.00 0.00 N ATOM 257 CA VAL A 21 1.173 -7.102 1.148 1.00 0.00 C ATOM 258 C VAL A 21 0.732 -6.395 2.424 1.00 0.00 C ATOM 259 O VAL A 21 1.120 -6.781 3.527 1.00 0.00 O ATOM 260 CB VAL A 21 0.160 -8.213 0.813 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.212 -7.619 0.532 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.645 -9.038 -0.370 1.00 0.00 C ATOM 0 H VAL A 21 2.594 -8.456 1.886 1.00 0.00 H new ATOM 0 HA VAL A 21 1.198 -6.383 0.329 1.00 0.00 H new ATOM 0 HB VAL A 21 0.074 -8.873 1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.914 -8.419 0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.561 -7.077 1.411 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.146 -6.935 -0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.083 -9.818 -0.592 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.762 -8.392 -1.240 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.604 -9.496 -0.126 1.00 0.00 H new ATOM 272 N PHE A 22 -0.083 -5.357 2.267 1.00 0.00 N ATOM 273 CA PHE A 22 -0.578 -4.594 3.407 1.00 0.00 C ATOM 274 C PHE A 22 -2.081 -4.356 3.292 1.00 0.00 C ATOM 275 O PHE A 22 -2.708 -4.740 2.304 1.00 0.00 O ATOM 276 CB PHE A 22 0.156 -3.255 3.509 1.00 0.00 C ATOM 277 CG PHE A 22 1.646 -3.376 3.370 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.225 -3.587 2.129 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.469 -3.280 4.481 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.596 -3.698 1.997 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.841 -3.390 4.355 1.00 0.00 C ATOM 282 CZ PHE A 22 4.405 -3.601 3.112 1.00 0.00 C ATOM 0 H PHE A 22 -0.415 -5.025 1.361 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.389 -5.174 4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.220 -2.584 2.736 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.075 -2.795 4.470 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.597 -3.666 1.254 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.034 -3.117 5.456 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.034 -3.860 1.023 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.472 -3.311 5.228 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.477 -3.690 3.012 1.00 0.00 H new ATOM 292 N THR A 23 -2.653 -3.721 4.310 1.00 0.00 N ATOM 293 CA THR A 23 -4.082 -3.433 4.325 1.00 0.00 C ATOM 294 C THR A 23 -4.369 -2.046 3.761 1.00 0.00 C ATOM 295 O THR A 23 -5.059 -1.907 2.751 1.00 0.00 O ATOM 296 CB THR A 23 -4.659 -3.524 5.750 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.464 -4.843 6.273 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.141 -3.185 5.756 1.00 0.00 C ATOM 0 H THR A 23 -2.149 -3.396 5.135 1.00 0.00 H new ATOM 0 HA THR A 23 -4.562 -4.184 3.698 1.00 0.00 H new ATOM 0 HB THR A 23 -4.135 -2.803 6.378 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.832 -4.893 7.180 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.526 -3.256 6.773 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.284 -2.170 5.384 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.677 -3.885 5.115 1.00 0.00 H new ATOM 306 N GLN A 24 -3.834 -1.022 4.419 1.00 0.00 N ATOM 307 CA GLN A 24 -4.034 0.355 3.982 1.00 0.00 C ATOM 308 C GLN A 24 -2.848 0.841 3.155 1.00 0.00 C ATOM 309 O GLN A 24 -1.720 0.389 3.345 1.00 0.00 O ATOM 310 CB GLN A 24 -4.238 1.271 5.190 1.00 0.00 C ATOM 311 CG GLN A 24 -5.224 0.723 6.209 1.00 0.00 C ATOM 312 CD GLN A 24 -6.663 0.826 5.744 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.966 0.602 4.572 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.559 1.167 6.663 1.00 0.00 N ATOM 0 H GLN A 24 -3.259 -1.120 5.256 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.926 0.386 3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.277 1.434 5.678 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.589 2.243 4.843 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.986 -0.321 6.414 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.110 1.266 7.147 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.263 1.343 7.623 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.543 1.252 6.409 1.00 0.00 H new ATOM 323 N ASN A 25 -3.113 1.763 2.236 1.00 0.00 N ATOM 324 CA ASN A 25 -2.068 2.310 1.378 1.00 0.00 C ATOM 325 C ASN A 25 -1.014 3.042 2.204 1.00 0.00 C ATOM 326 O ASN A 25 0.177 2.987 1.899 1.00 0.00 O ATOM 327 CB ASN A 25 -2.673 3.262 0.344 1.00 0.00 C ATOM 328 CG ASN A 25 -3.620 4.268 0.969 1.00 0.00 C ATOM 329 OD1 ASN A 25 -4.813 4.004 1.119 1.00 0.00 O ATOM 330 ND2 ASN A 25 -3.090 5.429 1.337 1.00 0.00 N ATOM 0 H ASN A 25 -4.042 2.147 2.066 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.587 1.480 0.860 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.872 3.792 -0.170 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.207 2.684 -0.410 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.678 6.146 1.763 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.095 5.604 1.193 1.00 0.00 H new ATOM 337 N SER A 26 -1.462 3.727 3.252 1.00 0.00 N ATOM 338 CA SER A 26 -0.559 4.473 4.121 1.00 0.00 C ATOM 339 C SER A 26 0.510 3.556 4.708 1.00 0.00 C ATOM 340 O SER A 26 1.510 4.021 5.255 1.00 0.00 O ATOM 341 CB SER A 26 -1.343 5.148 5.247 1.00 0.00 C ATOM 342 OG SER A 26 -2.396 4.317 5.706 1.00 0.00 O ATOM 0 H SER A 26 -2.445 3.781 3.520 1.00 0.00 H new ATOM 0 HA SER A 26 -0.067 5.239 3.522 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.671 5.379 6.074 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.751 6.095 4.893 1.00 0.00 H new ATOM 0 HG SER A 26 -2.881 4.771 6.427 1.00 0.00 H new ATOM 348 N HIS A 27 0.290 2.250 4.591 1.00 0.00 N ATOM 349 CA HIS A 27 1.234 1.267 5.110 1.00 0.00 C ATOM 350 C HIS A 27 2.254 0.878 4.045 1.00 0.00 C ATOM 351 O HIS A 27 3.426 0.649 4.346 1.00 0.00 O ATOM 352 CB HIS A 27 0.490 0.023 5.599 1.00 0.00 C ATOM 353 CG HIS A 27 -0.424 0.288 6.755 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.256 -0.672 7.291 1.00 0.00 N ATOM 355 CD2 HIS A 27 -0.634 1.412 7.479 1.00 0.00 C ATOM 356 CE1 HIS A 27 -1.939 -0.149 8.294 1.00 0.00 C ATOM 357 NE2 HIS A 27 -1.579 1.115 8.429 1.00 0.00 N ATOM 0 H HIS A 27 -0.533 1.849 4.142 1.00 0.00 H new ATOM 0 HA HIS A 27 1.765 1.717 5.949 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.091 -0.390 4.775 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.218 -0.735 5.888 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.148 2.366 7.336 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.668 -0.667 8.900 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.944 1.764 9.126 1.00 0.00 H new ATOM 365 N LEU A 28 1.801 0.804 2.798 1.00 0.00 N ATOM 366 CA LEU A 28 2.675 0.442 1.687 1.00 0.00 C ATOM 367 C LEU A 28 3.537 1.627 1.264 1.00 0.00 C ATOM 368 O LEU A 28 4.765 1.572 1.332 1.00 0.00 O ATOM 369 CB LEU A 28 1.845 -0.049 0.499 1.00 0.00 C ATOM 370 CG LEU A 28 2.574 -0.128 -0.842 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.385 -1.411 -0.935 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.583 -0.036 -1.994 1.00 0.00 C ATOM 0 H LEU A 28 0.834 0.990 2.531 1.00 0.00 H new ATOM 0 HA LEU A 28 3.332 -0.361 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.456 -1.039 0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.986 0.612 0.384 1.00 0.00 H new ATOM 0 HG LEU A 28 3.260 0.716 -0.911 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.897 -1.449 -1.897 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.121 -1.435 -0.131 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.720 -2.269 -0.844 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.120 -0.094 -2.941 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.872 -0.860 -1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.047 0.911 -1.938 1.00 0.00 H new ATOM 384 N THR A 29 2.885 2.701 0.828 1.00 0.00 N ATOM 385 CA THR A 29 3.592 3.900 0.394 1.00 0.00 C ATOM 386 C THR A 29 4.731 4.242 1.348 1.00 0.00 C ATOM 387 O THR A 29 5.703 4.890 0.962 1.00 0.00 O ATOM 388 CB THR A 29 2.641 5.108 0.296 1.00 0.00 C ATOM 389 OG1 THR A 29 3.332 6.231 -0.262 1.00 0.00 O ATOM 390 CG2 THR A 29 2.087 5.474 1.664 1.00 0.00 C ATOM 0 H THR A 29 1.869 2.765 0.766 1.00 0.00 H new ATOM 0 HA THR A 29 4.000 3.686 -0.594 1.00 0.00 H new ATOM 0 HB THR A 29 1.809 4.835 -0.353 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.720 6.994 -0.322 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.418 6.330 1.569 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.536 4.627 2.072 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.909 5.729 2.333 1.00 0.00 H new ATOM 398 N ASN A 30 4.605 3.801 2.595 1.00 0.00 N ATOM 399 CA ASN A 30 5.625 4.060 3.605 1.00 0.00 C ATOM 400 C ASN A 30 6.627 2.912 3.673 1.00 0.00 C ATOM 401 O ASN A 30 7.792 3.110 4.020 1.00 0.00 O ATOM 402 CB ASN A 30 4.976 4.268 4.975 1.00 0.00 C ATOM 403 CG ASN A 30 5.987 4.239 6.104 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.620 5.249 6.412 1.00 0.00 O ATOM 405 ND2 ASN A 30 6.144 3.077 6.728 1.00 0.00 N ATOM 0 H ASN A 30 3.807 3.262 2.931 1.00 0.00 H new ATOM 0 HA ASN A 30 6.158 4.968 3.322 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.452 5.224 4.984 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.228 3.493 5.141 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.811 2.996 7.496 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.598 2.265 6.439 1.00 0.00 H new ATOM 412 N HIS A 31 6.166 1.710 3.340 1.00 0.00 N ATOM 413 CA HIS A 31 7.021 0.529 3.363 1.00 0.00 C ATOM 414 C HIS A 31 8.206 0.699 2.416 1.00 0.00 C ATOM 415 O HIS A 31 9.345 0.399 2.772 1.00 0.00 O ATOM 416 CB HIS A 31 6.220 -0.715 2.979 1.00 0.00 C ATOM 417 CG HIS A 31 7.075 -1.882 2.592 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.627 -2.748 3.511 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.470 -2.325 1.375 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.326 -3.673 2.878 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.247 -3.439 1.580 1.00 0.00 N ATOM 0 H HIS A 31 5.205 1.529 3.051 1.00 0.00 H new ATOM 0 HA HIS A 31 7.403 0.406 4.377 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.586 -1.002 3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.558 -0.469 2.149 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.221 -1.885 0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.869 -4.483 3.342 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.691 -3.995 0.849 1.00 0.00 H new ATOM 429 N TRP A 32 7.928 1.179 1.209 1.00 0.00 N ATOM 430 CA TRP A 32 8.971 1.387 0.211 1.00 0.00 C ATOM 431 C TRP A 32 10.184 2.074 0.827 1.00 0.00 C ATOM 432 O TRP A 32 11.291 1.996 0.292 1.00 0.00 O ATOM 433 CB TRP A 32 8.432 2.221 -0.953 1.00 0.00 C ATOM 434 CG TRP A 32 7.741 1.403 -2.001 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.571 0.712 -1.862 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.178 1.189 -3.347 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.254 0.082 -3.041 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.224 0.358 -3.968 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.281 1.618 -4.089 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.343 -0.049 -5.294 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.398 1.212 -5.405 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.433 0.386 -5.997 1.00 0.00 C ATOM 0 H TRP A 32 6.990 1.431 0.898 1.00 0.00 H new ATOM 0 HA TRP A 32 9.281 0.412 -0.164 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.736 2.965 -0.566 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.257 2.765 -1.413 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.982 0.667 -0.958 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.430 -0.497 -3.200 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.029 2.256 -3.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.601 -0.686 -5.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.248 1.537 -5.987 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.552 0.087 -7.028 1.00 0.00 H new ATOM 453 N ARG A 33 9.970 2.746 1.953 1.00 0.00 N ATOM 454 CA ARG A 33 11.048 3.448 2.640 1.00 0.00 C ATOM 455 C ARG A 33 12.223 2.512 2.906 1.00 0.00 C ATOM 456 O ARG A 33 13.366 2.825 2.571 1.00 0.00 O ATOM 457 CB ARG A 33 10.542 4.037 3.958 1.00 0.00 C ATOM 458 CG ARG A 33 9.707 5.294 3.784 1.00 0.00 C ATOM 459 CD ARG A 33 9.559 6.052 5.094 1.00 0.00 C ATOM 460 NE ARG A 33 9.089 7.419 4.886 1.00 0.00 N ATOM 461 CZ ARG A 33 9.853 8.393 4.404 1.00 0.00 C ATOM 462 NH1 ARG A 33 11.116 8.152 4.081 1.00 0.00 N ATOM 463 NH2 ARG A 33 9.353 9.612 4.243 1.00 0.00 N ATOM 0 H ARG A 33 9.061 2.819 2.409 1.00 0.00 H new ATOM 0 HA ARG A 33 11.390 4.258 1.996 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.947 3.285 4.477 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.396 4.264 4.596 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.172 5.940 3.039 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.721 5.027 3.404 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.860 5.523 5.742 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.519 6.073 5.611 1.00 0.00 H new ATOM 0 HE ARG A 33 8.122 7.638 5.124 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.504 7.216 4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.700 8.902 3.711 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.382 9.801 4.489 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.940 10.359 3.873 1.00 0.00 H new ATOM 477 N ILE A 34 11.934 1.365 3.510 1.00 0.00 N ATOM 478 CA ILE A 34 12.967 0.384 3.820 1.00 0.00 C ATOM 479 C ILE A 34 13.669 -0.095 2.554 1.00 0.00 C ATOM 480 O ILE A 34 14.728 -0.720 2.616 1.00 0.00 O ATOM 481 CB ILE A 34 12.383 -0.834 4.561 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.458 -1.627 3.635 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.635 -0.386 5.808 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.420 -3.107 3.942 1.00 0.00 C ATOM 0 H ILE A 34 10.993 1.092 3.795 1.00 0.00 H new ATOM 0 HA ILE A 34 13.689 0.881 4.467 1.00 0.00 H new ATOM 0 HB ILE A 34 13.204 -1.483 4.866 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.449 -1.223 3.710 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.782 -1.486 2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.228 -1.257 6.321 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.319 0.140 6.474 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.821 0.281 5.524 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.745 -3.606 3.247 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.421 -3.526 3.839 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.067 -3.258 4.962 1.00 0.00 H new ATOM 496 N HIS A 35 13.072 0.205 1.404 1.00 0.00 N ATOM 497 CA HIS A 35 13.641 -0.193 0.121 1.00 0.00 C ATOM 498 C HIS A 35 14.477 0.936 -0.476 1.00 0.00 C ATOM 499 O HIS A 35 15.530 0.697 -1.068 1.00 0.00 O ATOM 500 CB HIS A 35 12.531 -0.591 -0.852 1.00 0.00 C ATOM 501 CG HIS A 35 11.916 -1.922 -0.547 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.637 -2.988 -0.052 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.640 -2.356 -0.668 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.831 -4.021 0.117 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.613 -3.664 -0.249 1.00 0.00 N ATOM 0 H HIS A 35 12.195 0.722 1.335 1.00 0.00 H new ATOM 0 HA HIS A 35 14.290 -1.052 0.290 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.753 0.172 -0.834 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.936 -0.610 -1.864 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.636 -2.980 0.152 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.799 -1.781 -1.027 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.119 -4.992 0.491 1.00 0.00 H new