USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 174 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 14 HIS : no HD1:sc= -3.61! C(o=-3.8!,f=-4.2!) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.154 X(o=-3.8,f=-3.5) USER MOD Single : A 12 HIS : no HD1:sc= -0.0748 X(o=-0.075,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0854 X(o=-0.085,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.331 -0.250 0.624 1.00 0.00 N ATOM 111 CA GLY A 9 -15.655 0.259 -0.604 1.00 0.00 C ATOM 112 C GLY A 9 -14.575 1.266 -0.206 1.00 0.00 C ATOM 113 O GLY A 9 -13.402 1.054 -0.445 1.00 0.00 O ATOM 0 HA2 GLY A 9 -15.211 -0.568 -1.158 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.383 0.731 -1.265 1.00 0.00 H new ATOM 117 N LEU A 10 -14.967 2.360 0.403 1.00 0.00 N ATOM 118 CA LEU A 10 -13.968 3.395 0.826 1.00 0.00 C ATOM 119 C LEU A 10 -12.955 2.794 1.810 1.00 0.00 C ATOM 120 O LEU A 10 -11.770 3.051 1.717 1.00 0.00 O ATOM 121 CB LEU A 10 -14.788 4.498 1.509 1.00 0.00 C ATOM 122 CG LEU A 10 -14.626 5.812 0.738 1.00 0.00 C ATOM 123 CD1 LEU A 10 -15.940 6.159 0.034 1.00 0.00 C ATOM 124 CD2 LEU A 10 -14.259 6.934 1.713 1.00 0.00 C ATOM 0 H LEU A 10 -15.937 2.582 0.626 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.399 3.778 -0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.840 4.213 1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.457 4.626 2.539 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.835 5.701 -0.004 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.823 7.094 -0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.202 5.361 -0.661 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.732 6.269 0.775 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.144 7.869 1.165 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.049 7.044 2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -13.322 6.689 2.214 1.00 0.00 H new ATOM 136 N LEU A 11 -13.411 1.991 2.744 1.00 0.00 N ATOM 137 CA LEU A 11 -12.473 1.366 3.731 1.00 0.00 C ATOM 138 C LEU A 11 -11.450 0.487 2.999 1.00 0.00 C ATOM 139 O LEU A 11 -10.256 0.606 3.209 1.00 0.00 O ATOM 140 CB LEU A 11 -13.359 0.515 4.648 1.00 0.00 C ATOM 141 CG LEU A 11 -12.514 -0.081 5.779 1.00 0.00 C ATOM 142 CD1 LEU A 11 -12.925 0.546 7.114 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.736 -1.595 5.839 1.00 0.00 C ATOM 0 H LEU A 11 -14.393 1.742 2.865 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.910 2.110 4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.161 1.126 5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.831 -0.283 4.075 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.461 0.127 5.590 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.323 0.120 7.917 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.767 1.624 7.074 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.979 0.341 7.303 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.135 -2.019 6.643 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.790 -1.801 6.026 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.441 -2.044 4.890 1.00 0.00 H new ATOM 155 N HIS A 12 -11.913 -0.388 2.137 1.00 0.00 N ATOM 156 CA HIS A 12 -10.974 -1.275 1.380 1.00 0.00 C ATOM 157 C HIS A 12 -10.070 -0.436 0.468 1.00 0.00 C ATOM 158 O HIS A 12 -8.882 -0.677 0.378 1.00 0.00 O ATOM 159 CB HIS A 12 -11.867 -2.201 0.548 1.00 0.00 C ATOM 160 CG HIS A 12 -12.159 -3.455 1.329 1.00 0.00 C ATOM 161 ND1 HIS A 12 -13.451 -3.896 1.562 1.00 0.00 N ATOM 162 CD2 HIS A 12 -11.335 -4.370 1.935 1.00 0.00 C ATOM 163 CE1 HIS A 12 -13.369 -5.030 2.281 1.00 0.00 C ATOM 164 NE2 HIS A 12 -12.102 -5.365 2.537 1.00 0.00 N ATOM 0 H HIS A 12 -12.901 -0.526 1.925 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.320 -1.838 2.046 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.798 -1.694 0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.374 -2.452 -0.391 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.256 -4.325 1.944 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -14.224 -5.600 2.611 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.768 -6.174 3.060 1.00 0.00 H new ATOM 172 N LEU A 13 -10.623 0.550 -0.201 1.00 0.00 N ATOM 173 CA LEU A 13 -9.789 1.410 -1.099 1.00 0.00 C ATOM 174 C LEU A 13 -8.695 2.113 -0.285 1.00 0.00 C ATOM 175 O LEU A 13 -7.554 2.186 -0.701 1.00 0.00 O ATOM 176 CB LEU A 13 -10.758 2.435 -1.700 1.00 0.00 C ATOM 177 CG LEU A 13 -10.155 3.017 -2.981 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.332 2.023 -4.131 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.865 4.328 -3.329 1.00 0.00 C ATOM 0 H LEU A 13 -11.612 0.795 -0.163 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.289 0.830 -1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.715 1.962 -1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.953 3.232 -0.982 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.093 3.206 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.902 2.440 -5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.827 1.089 -3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.394 1.831 -4.286 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.436 4.743 -4.241 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.927 4.137 -3.482 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.738 5.039 -2.512 1.00 0.00 H new ATOM 191 N HIS A 14 -9.039 2.621 0.877 1.00 0.00 N ATOM 192 CA HIS A 14 -8.026 3.312 1.735 1.00 0.00 C ATOM 193 C HIS A 14 -6.889 2.343 2.086 1.00 0.00 C ATOM 194 O HIS A 14 -5.733 2.621 1.838 1.00 0.00 O ATOM 195 CB HIS A 14 -8.791 3.735 2.996 1.00 0.00 C ATOM 196 CG HIS A 14 -7.821 4.173 4.062 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.294 5.453 4.103 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.271 3.507 5.130 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.467 5.518 5.164 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.417 4.359 5.824 1.00 0.00 N ATOM 0 H HIS A 14 -9.981 2.586 1.267 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.571 4.167 1.236 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.477 4.549 2.760 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.395 2.904 3.361 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.471 2.478 5.391 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.912 6.400 5.446 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.870 4.144 6.658 1.00 0.00 H new ATOM 208 N GLN A 15 -7.217 1.206 2.655 1.00 0.00 N ATOM 209 CA GLN A 15 -6.163 0.206 3.021 1.00 0.00 C ATOM 210 C GLN A 15 -5.283 -0.114 1.803 1.00 0.00 C ATOM 211 O GLN A 15 -4.086 -0.293 1.924 1.00 0.00 O ATOM 212 CB GLN A 15 -6.933 -1.042 3.473 1.00 0.00 C ATOM 213 CG GLN A 15 -6.544 -1.397 4.911 1.00 0.00 C ATOM 214 CD GLN A 15 -7.231 -0.436 5.887 1.00 0.00 C ATOM 215 OE1 GLN A 15 -8.413 -0.555 6.145 1.00 0.00 O ATOM 216 NE2 GLN A 15 -6.536 0.517 6.445 1.00 0.00 N ATOM 0 H GLN A 15 -8.172 0.927 2.882 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.499 0.578 3.801 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.006 -0.861 3.411 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.711 -1.878 2.809 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.834 -2.424 5.133 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.462 -1.339 5.030 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.544 0.618 6.230 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.985 1.161 7.097 1.00 0.00 H new ATOM 225 N ASN A 16 -5.872 -0.177 0.631 1.00 0.00 N ATOM 226 CA ASN A 16 -5.079 -0.477 -0.600 1.00 0.00 C ATOM 227 C ASN A 16 -4.094 0.663 -0.896 1.00 0.00 C ATOM 228 O ASN A 16 -2.937 0.427 -1.175 1.00 0.00 O ATOM 229 CB ASN A 16 -6.116 -0.598 -1.723 1.00 0.00 C ATOM 230 CG ASN A 16 -5.526 -1.404 -2.882 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.899 -2.539 -3.099 1.00 0.00 O ATOM 232 ND2 ASN A 16 -4.612 -0.863 -3.643 1.00 0.00 N ATOM 0 H ASN A 16 -6.870 -0.033 0.476 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.485 -1.385 -0.493 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.016 -1.085 -1.349 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.410 0.393 -2.069 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.213 -1.394 -4.417 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.297 0.090 -3.463 1.00 0.00 H new ATOM 239 N ILE A 17 -4.545 1.894 -0.832 1.00 0.00 N ATOM 240 CA ILE A 17 -3.632 3.053 -1.109 1.00 0.00 C ATOM 241 C ILE A 17 -2.641 3.246 0.053 1.00 0.00 C ATOM 242 O ILE A 17 -1.513 3.660 -0.145 1.00 0.00 O ATOM 243 CB ILE A 17 -4.558 4.271 -1.238 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.400 4.146 -2.514 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.722 5.555 -1.309 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.626 5.057 -2.413 1.00 0.00 C ATOM 0 H ILE A 17 -5.505 2.148 -0.600 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.035 2.899 -2.008 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.214 4.312 -0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.803 4.419 -3.384 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.714 3.112 -2.655 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.384 6.416 -1.400 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.125 5.651 -0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.062 5.512 -2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.222 4.966 -3.321 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.228 4.763 -1.553 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.302 6.091 -2.293 1.00 0.00 H new ATOM 258 N VAL A 18 -3.060 2.951 1.259 1.00 0.00 N ATOM 259 CA VAL A 18 -2.155 3.117 2.437 1.00 0.00 C ATOM 260 C VAL A 18 -0.980 2.137 2.348 1.00 0.00 C ATOM 261 O VAL A 18 0.161 2.517 2.513 1.00 0.00 O ATOM 262 CB VAL A 18 -3.039 2.825 3.660 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.182 2.690 4.922 1.00 0.00 C ATOM 264 CG2 VAL A 18 -4.032 3.974 3.849 1.00 0.00 C ATOM 0 H VAL A 18 -3.993 2.601 1.478 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.716 4.113 2.490 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.572 1.889 3.493 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.825 2.483 5.778 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.473 1.872 4.795 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.637 3.619 5.093 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.662 3.772 4.715 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.486 4.904 4.006 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.656 4.065 2.960 1.00 0.00 H new ATOM 274 N ASP A 19 -1.243 0.888 2.083 1.00 0.00 N ATOM 275 CA ASP A 19 -0.126 -0.107 1.985 1.00 0.00 C ATOM 276 C ASP A 19 0.575 -0.011 0.618 1.00 0.00 C ATOM 277 O ASP A 19 0.822 -1.006 -0.036 1.00 0.00 O ATOM 278 CB ASP A 19 -0.790 -1.475 2.165 1.00 0.00 C ATOM 279 CG ASP A 19 -0.150 -2.196 3.352 1.00 0.00 C ATOM 280 OD1 ASP A 19 0.964 -2.672 3.201 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.783 -2.258 4.394 1.00 0.00 O ATOM 0 H ASP A 19 -2.178 0.509 1.930 1.00 0.00 H new ATOM 0 HA ASP A 19 0.644 0.071 2.736 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.860 -1.353 2.333 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.675 -2.070 1.259 1.00 0.00 H new ATOM 286 N VAL A 20 0.908 1.183 0.194 1.00 0.00 N ATOM 287 CA VAL A 20 1.606 1.361 -1.117 1.00 0.00 C ATOM 288 C VAL A 20 2.756 2.354 -0.953 1.00 0.00 C ATOM 289 O VAL A 20 3.863 2.116 -1.393 1.00 0.00 O ATOM 290 CB VAL A 20 0.546 1.912 -2.078 1.00 0.00 C ATOM 291 CG1 VAL A 20 1.214 2.393 -3.370 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.456 0.807 -2.415 1.00 0.00 C ATOM 0 H VAL A 20 0.725 2.048 0.703 1.00 0.00 H new ATOM 0 HA VAL A 20 2.030 0.429 -1.491 1.00 0.00 H new ATOM 0 HB VAL A 20 0.032 2.748 -1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.455 2.783 -4.048 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.932 3.180 -3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.731 1.559 -3.845 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.211 1.196 -3.098 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.066 -0.026 -2.887 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.938 0.462 -1.500 1.00 0.00 H new ATOM 385 N LEU A 26 8.974 3.088 1.832 1.00 0.00 N ATOM 386 CA LEU A 26 9.434 3.501 3.199 1.00 0.00 C ATOM 387 C LEU A 26 10.414 2.476 3.800 1.00 0.00 C ATOM 388 O LEU A 26 10.648 2.465 4.995 1.00 0.00 O ATOM 389 CB LEU A 26 8.155 3.580 4.040 1.00 0.00 C ATOM 390 CG LEU A 26 8.135 4.895 4.825 1.00 0.00 C ATOM 391 CD1 LEU A 26 6.755 5.545 4.703 1.00 0.00 C ATOM 392 CD2 LEU A 26 8.434 4.613 6.301 1.00 0.00 C ATOM 0 HA LEU A 26 9.972 4.449 3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.279 3.517 3.394 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.106 2.735 4.726 1.00 0.00 H new ATOM 0 HG LEU A 26 8.891 5.568 4.421 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.743 6.481 5.262 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.539 5.747 3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.999 4.871 5.106 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.420 5.548 6.860 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.678 3.939 6.703 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.417 4.151 6.391 1.00 0.00 H new ATOM 404 N SER A 27 10.994 1.625 2.988 1.00 0.00 N ATOM 405 CA SER A 27 11.958 0.615 3.523 1.00 0.00 C ATOM 406 C SER A 27 13.402 0.997 3.146 1.00 0.00 C ATOM 407 O SER A 27 14.206 1.250 4.024 1.00 0.00 O ATOM 408 CB SER A 27 11.542 -0.718 2.892 1.00 0.00 C ATOM 409 OG SER A 27 10.558 -1.336 3.712 1.00 0.00 O ATOM 0 H SER A 27 10.841 1.587 1.980 1.00 0.00 H new ATOM 0 HA SER A 27 11.935 0.558 4.611 1.00 0.00 H new ATOM 0 HB2 SER A 27 11.146 -0.552 1.890 1.00 0.00 H new ATOM 0 HB3 SER A 27 12.408 -1.371 2.788 1.00 0.00 H new ATOM 0 HG SER A 27 10.287 -2.189 3.312 1.00 0.00 H new ATOM 415 N PRO A 28 13.697 1.043 1.858 1.00 0.00 N ATOM 416 CA PRO A 28 15.063 1.417 1.416 1.00 0.00 C ATOM 417 C PRO A 28 15.232 2.944 1.463 1.00 0.00 C ATOM 418 O PRO A 28 15.425 3.591 0.451 1.00 0.00 O ATOM 419 CB PRO A 28 15.128 0.903 -0.019 1.00 0.00 C ATOM 420 CG PRO A 28 13.710 0.867 -0.494 1.00 0.00 C ATOM 421 CD PRO A 28 12.816 0.755 0.716 1.00 0.00 C ATOM 0 HA PRO A 28 15.851 1.002 2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.735 1.558 -0.644 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.582 -0.087 -0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.475 1.768 -1.060 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.554 0.021 -1.163 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.989 1.464 0.665 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.378 -0.240 0.794 1.00 0.00 H new ATOM 429 N ALA A 29 15.151 3.517 2.636 1.00 0.00 N ATOM 430 CA ALA A 29 15.297 5.000 2.772 1.00 0.00 C ATOM 431 C ALA A 29 15.501 5.382 4.244 1.00 0.00 C ATOM 432 O ALA A 29 16.372 6.162 4.574 1.00 0.00 O ATOM 433 CB ALA A 29 13.981 5.582 2.246 1.00 0.00 C ATOM 0 H ALA A 29 14.989 3.019 3.512 1.00 0.00 H new ATOM 0 HA ALA A 29 16.159 5.379 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.011 6.669 2.313 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.842 5.287 1.206 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.151 5.204 2.844 1.00 0.00 H new ATOM 439 N ILE A 30 14.700 4.834 5.127 1.00 0.00 N ATOM 440 CA ILE A 30 14.838 5.161 6.582 1.00 0.00 C ATOM 441 C ILE A 30 15.961 4.326 7.210 1.00 0.00 C ATOM 442 O ILE A 30 16.713 4.810 8.036 1.00 0.00 O ATOM 443 CB ILE A 30 13.480 4.808 7.206 1.00 0.00 C ATOM 444 CG1 ILE A 30 12.372 5.658 6.561 1.00 0.00 C ATOM 445 CG2 ILE A 30 13.514 5.079 8.714 1.00 0.00 C ATOM 446 CD1 ILE A 30 12.647 7.148 6.794 1.00 0.00 C ATOM 0 H ILE A 30 13.956 4.174 4.902 1.00 0.00 H new ATOM 0 HA ILE A 30 15.096 6.207 6.746 1.00 0.00 H new ATOM 0 HB ILE A 30 13.275 3.752 7.032 1.00 0.00 H new ATOM 0 HG12 ILE A 30 12.321 5.453 5.492 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.404 5.389 6.983 1.00 0.00 H new ATOM 0 HG21 ILE A 30 12.548 4.827 9.151 1.00 0.00 H new ATOM 0 HG22 ILE A 30 14.291 4.470 9.176 1.00 0.00 H new ATOM 0 HG23 ILE A 30 13.727 6.133 8.889 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.856 7.740 6.333 1.00 0.00 H new ATOM 0 HD12 ILE A 30 12.674 7.350 7.865 1.00 0.00 H new ATOM 0 HD13 ILE A 30 13.606 7.415 6.350 1.00 0.00 H new ATOM 458 N THR A 31 16.082 3.082 6.822 1.00 0.00 N ATOM 459 CA THR A 31 17.162 2.214 7.392 1.00 0.00 C ATOM 460 C THR A 31 18.530 2.662 6.863 1.00 0.00 C ATOM 461 O THR A 31 19.494 2.738 7.600 1.00 0.00 O ATOM 462 CB THR A 31 16.833 0.790 6.920 1.00 0.00 C ATOM 463 OG1 THR A 31 15.524 0.442 7.354 1.00 0.00 O ATOM 464 CG2 THR A 31 17.843 -0.197 7.509 1.00 0.00 C ATOM 0 H THR A 31 15.480 2.628 6.135 1.00 0.00 H new ATOM 0 HA THR A 31 17.207 2.273 8.479 1.00 0.00 H new ATOM 0 HB THR A 31 16.883 0.749 5.832 1.00 0.00 H new ATOM 0 HG1 THR A 31 15.310 -0.466 7.053 1.00 0.00 H new ATOM 0 HG21 THR A 31 17.605 -1.206 7.171 1.00 0.00 H new ATOM 0 HG22 THR A 31 18.847 0.069 7.179 1.00 0.00 H new ATOM 0 HG23 THR A 31 17.797 -0.159 8.597 1.00 0.00 H new ATOM 472 N LYS A 32 18.615 2.972 5.590 1.00 0.00 N ATOM 473 CA LYS A 32 19.917 3.431 5.008 1.00 0.00 C ATOM 474 C LYS A 32 20.286 4.828 5.533 1.00 0.00 C ATOM 475 O LYS A 32 21.416 5.259 5.415 1.00 0.00 O ATOM 476 CB LYS A 32 19.694 3.473 3.491 1.00 0.00 C ATOM 477 CG LYS A 32 20.353 2.256 2.839 1.00 0.00 C ATOM 478 CD LYS A 32 20.324 2.413 1.315 1.00 0.00 C ATOM 479 CE LYS A 32 21.146 1.294 0.666 1.00 0.00 C ATOM 480 NZ LYS A 32 20.146 0.394 0.021 1.00 0.00 N ATOM 0 H LYS A 32 17.839 2.927 4.929 1.00 0.00 H new ATOM 0 HA LYS A 32 20.736 2.765 5.282 1.00 0.00 H new ATOM 0 HB2 LYS A 32 18.627 3.482 3.271 1.00 0.00 H new ATOM 0 HB3 LYS A 32 20.113 4.390 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 32 21.382 2.157 3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 32 19.830 1.346 3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 32 19.296 2.378 0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 32 20.727 3.385 1.032 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.845 1.695 -0.068 1.00 0.00 H new ATOM 0 HE3 LYS A 32 21.736 0.758 1.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 20.638 -0.396 -0.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 19.498 0.021 0.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 19.604 0.929 -0.687 1.00 0.00 H new ATOM 494 N TYR A 33 19.342 5.534 6.111 1.00 0.00 N ATOM 495 CA TYR A 33 19.637 6.899 6.646 1.00 0.00 C ATOM 496 C TYR A 33 20.534 6.804 7.888 1.00 0.00 C ATOM 497 O TYR A 33 21.469 7.567 8.043 1.00 0.00 O ATOM 498 CB TYR A 33 18.273 7.490 7.017 1.00 0.00 C ATOM 499 CG TYR A 33 18.281 8.977 6.762 1.00 0.00 C ATOM 500 CD1 TYR A 33 18.873 9.842 7.689 1.00 0.00 C ATOM 501 CD2 TYR A 33 17.699 9.491 5.597 1.00 0.00 C ATOM 502 CE1 TYR A 33 18.882 11.222 7.452 1.00 0.00 C ATOM 503 CE2 TYR A 33 17.708 10.870 5.360 1.00 0.00 C ATOM 504 CZ TYR A 33 18.299 11.735 6.287 1.00 0.00 C ATOM 505 OH TYR A 33 18.307 13.095 6.055 1.00 0.00 O ATOM 0 H TYR A 33 18.379 5.222 6.235 1.00 0.00 H new ATOM 0 HA TYR A 33 20.165 7.516 5.919 1.00 0.00 H new ATOM 0 HB2 TYR A 33 17.487 7.014 6.430 1.00 0.00 H new ATOM 0 HB3 TYR A 33 18.052 7.292 8.066 1.00 0.00 H new ATOM 0 HD1 TYR A 33 19.323 9.445 8.587 1.00 0.00 H new ATOM 0 HD2 TYR A 33 17.243 8.823 4.881 1.00 0.00 H new ATOM 0 HE1 TYR A 33 19.338 11.890 8.167 1.00 0.00 H new ATOM 0 HE2 TYR A 33 17.259 11.267 4.461 1.00 0.00 H new ATOM 0 HH TYR A 33 17.863 13.284 5.202 1.00 0.00 H new ATOM 515 N VAL A 34 20.259 5.872 8.767 1.00 0.00 N ATOM 516 CA VAL A 34 21.101 5.725 9.996 1.00 0.00 C ATOM 517 C VAL A 34 22.042 4.512 9.859 1.00 0.00 C ATOM 518 O VAL A 34 22.566 4.022 10.839 1.00 0.00 O ATOM 519 CB VAL A 34 20.101 5.514 11.146 1.00 0.00 C ATOM 520 CG1 VAL A 34 20.843 5.511 12.487 1.00 0.00 C ATOM 521 CG2 VAL A 34 19.070 6.649 11.151 1.00 0.00 C ATOM 0 H VAL A 34 19.489 5.207 8.687 1.00 0.00 H new ATOM 0 HA VAL A 34 21.735 6.595 10.167 1.00 0.00 H new ATOM 0 HB VAL A 34 19.597 4.558 11.003 1.00 0.00 H new ATOM 0 HG11 VAL A 34 20.129 5.361 13.297 1.00 0.00 H new ATOM 0 HG12 VAL A 34 21.576 4.704 12.495 1.00 0.00 H new ATOM 0 HG13 VAL A 34 21.352 6.465 12.623 1.00 0.00 H new ATOM 0 HG21 VAL A 34 18.364 6.495 11.967 1.00 0.00 H new ATOM 0 HG22 VAL A 34 19.580 7.603 11.287 1.00 0.00 H new ATOM 0 HG23 VAL A 34 18.533 6.657 10.203 1.00 0.00 H new