USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 355 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 19 MET CE :methyl -107:sc= -0.48 (180deg=-3.34!) USER MOD Set 1.2: A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0113 X(o=-0.011,f=0) USER MOD Single : A 23 MET CE :methyl -117:sc= -0.127 (180deg=-0.663) USER MOD Single : A 26 CYS SG : rot 140:sc= -4.85! USER MOD Single : A 28 LYS NZ :NH3+ 163:sc= -0.594 (180deg=-1.62!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -5:sc= 0.0569 USER MOD Single : A 35 ASN : amide:sc= -1.41 K(o=-1.4,f=-4.9!) USER MOD Single : A 36 SER OG : rot 18:sc= 0.104 USER MOD Single : A 43 ASN : amide:sc=-0.00539 X(o=-0.0054,f=0) USER MOD Single : A 46 MET CE :methyl 147:sc= -7.18! (180deg=-12!) USER MOD Single : A 47 SER OG : rot 88:sc= 0.311 USER MOD Single : A 48 HIS : no HD1:sc= -15.3! C(o=-15!,f=-16!) USER MOD Single : A 49 MET CE :methyl -112:sc= 0 (180deg=-0.029) USER MOD Single : A 56 ASN : amide:sc= -4.06! C(o=-4.1!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 3.974 12.370 1.811 1.00 0.00 N ATOM 67 CA LEU A 8 2.938 11.418 1.445 1.00 0.00 C ATOM 68 C LEU A 8 1.584 12.129 1.416 1.00 0.00 C ATOM 69 O LEU A 8 1.450 13.238 1.933 1.00 0.00 O ATOM 70 CB LEU A 8 2.975 10.203 2.374 1.00 0.00 C ATOM 71 CG LEU A 8 3.119 8.841 1.692 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.446 8.743 0.937 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.947 7.702 2.699 1.00 0.00 C ATOM 0 HA LEU A 8 3.115 11.029 0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.804 10.328 3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.060 10.196 2.966 1.00 0.00 H new ATOM 0 HG LEU A 8 2.322 8.742 0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.523 7.765 0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.489 9.521 0.175 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.273 8.873 1.636 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.054 6.745 2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.707 7.785 3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.957 7.763 3.152 1.00 0.00 H new ATOM 85 N ASP A 9 0.615 11.464 0.807 1.00 0.00 N ATOM 86 CA ASP A 9 -0.724 12.019 0.704 1.00 0.00 C ATOM 87 C ASP A 9 -1.730 11.026 1.292 1.00 0.00 C ATOM 88 O ASP A 9 -2.060 10.024 0.660 1.00 0.00 O ATOM 89 CB ASP A 9 -1.106 12.269 -0.756 1.00 0.00 C ATOM 90 CG ASP A 9 -2.169 13.349 -0.971 1.00 0.00 C ATOM 91 OD1 ASP A 9 -3.143 13.350 -0.188 1.00 0.00 O ATOM 92 OD2 ASP A 9 -1.982 14.149 -1.913 1.00 0.00 O ATOM 0 H ASP A 9 0.730 10.545 0.379 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.740 12.963 1.248 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.209 12.549 -1.308 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.467 11.335 -1.187 1.00 0.00 H new ATOM 97 N GLU A 10 -2.188 11.340 2.495 1.00 0.00 N ATOM 98 CA GLU A 10 -3.149 10.489 3.176 1.00 0.00 C ATOM 99 C GLU A 10 -4.467 10.451 2.400 1.00 0.00 C ATOM 100 O GLU A 10 -5.011 9.378 2.144 1.00 0.00 O ATOM 101 CB GLU A 10 -3.372 10.955 4.615 1.00 0.00 C ATOM 102 CG GLU A 10 -2.693 10.011 5.610 1.00 0.00 C ATOM 103 CD GLU A 10 -3.730 9.205 6.395 1.00 0.00 C ATOM 104 OE1 GLU A 10 -4.469 9.841 7.177 1.00 0.00 O ATOM 105 OE2 GLU A 10 -3.760 7.971 6.196 1.00 0.00 O ATOM 0 H GLU A 10 -1.911 12.172 3.016 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.745 9.478 3.217 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.978 11.964 4.739 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.441 11.002 4.824 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.027 9.332 5.077 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.076 10.587 6.300 1.00 0.00 H new ATOM 112 N SER A 11 -4.944 11.637 2.049 1.00 0.00 N ATOM 113 CA SER A 11 -6.188 11.753 1.308 1.00 0.00 C ATOM 114 C SER A 11 -6.252 10.680 0.220 1.00 0.00 C ATOM 115 O SER A 11 -7.320 10.139 -0.062 1.00 0.00 O ATOM 116 CB SER A 11 -6.333 13.145 0.690 1.00 0.00 C ATOM 117 OG SER A 11 -7.243 13.962 1.421 1.00 0.00 O ATOM 0 H SER A 11 -4.491 12.525 2.264 1.00 0.00 H new ATOM 0 HA SER A 11 -7.015 11.605 2.003 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.357 13.630 0.656 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.678 13.050 -0.340 1.00 0.00 H new ATOM 0 HG SER A 11 -7.306 14.843 0.996 1.00 0.00 H new ATOM 123 N VAL A 12 -5.094 10.403 -0.362 1.00 0.00 N ATOM 124 CA VAL A 12 -5.005 9.404 -1.413 1.00 0.00 C ATOM 125 C VAL A 12 -5.159 8.010 -0.801 1.00 0.00 C ATOM 126 O VAL A 12 -5.981 7.216 -1.255 1.00 0.00 O ATOM 127 CB VAL A 12 -3.697 9.575 -2.189 1.00 0.00 C ATOM 128 CG1 VAL A 12 -3.457 8.391 -3.127 1.00 0.00 C ATOM 129 CG2 VAL A 12 -3.686 10.897 -2.959 1.00 0.00 C ATOM 0 H VAL A 12 -4.210 10.853 -0.125 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.814 9.534 -2.132 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.880 9.601 -1.468 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.521 8.538 -3.666 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.400 7.471 -2.545 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.279 8.319 -3.839 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.746 10.994 -3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.516 10.914 -3.665 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.788 11.726 -2.259 1.00 0.00 H new ATOM 139 N ILE A 13 -4.354 7.756 0.221 1.00 0.00 N ATOM 140 CA ILE A 13 -4.390 6.472 0.900 1.00 0.00 C ATOM 141 C ILE A 13 -5.831 6.155 1.307 1.00 0.00 C ATOM 142 O ILE A 13 -6.323 5.056 1.057 1.00 0.00 O ATOM 143 CB ILE A 13 -3.404 6.457 2.069 1.00 0.00 C ATOM 144 CG1 ILE A 13 -1.983 6.766 1.592 1.00 0.00 C ATOM 145 CG2 ILE A 13 -3.477 5.132 2.831 1.00 0.00 C ATOM 146 CD1 ILE A 13 -1.222 7.589 2.633 1.00 0.00 C ATOM 0 H ILE A 13 -3.673 8.417 0.595 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.066 5.677 0.229 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.689 7.245 2.766 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.450 5.835 1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.023 7.312 0.650 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.766 5.148 3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.485 4.992 3.222 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.232 4.311 2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.215 7.795 2.269 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -1.745 8.530 2.806 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.163 7.030 3.567 1.00 0.00 H new ATOM 158 N ILE A 14 -6.467 7.139 1.926 1.00 0.00 N ATOM 159 CA ILE A 14 -7.841 6.979 2.370 1.00 0.00 C ATOM 160 C ILE A 14 -8.691 6.461 1.207 1.00 0.00 C ATOM 161 O ILE A 14 -9.444 5.501 1.364 1.00 0.00 O ATOM 162 CB ILE A 14 -8.362 8.282 2.980 1.00 0.00 C ATOM 163 CG1 ILE A 14 -7.820 8.479 4.397 1.00 0.00 C ATOM 164 CG2 ILE A 14 -9.891 8.333 2.938 1.00 0.00 C ATOM 165 CD1 ILE A 14 -6.657 9.473 4.406 1.00 0.00 C ATOM 0 H ILE A 14 -6.056 8.050 2.130 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.901 6.236 3.165 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.995 9.113 2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.616 8.840 5.048 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.488 7.522 4.800 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.236 9.269 3.377 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.229 8.272 1.903 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.299 7.495 3.503 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.290 9.595 5.425 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.853 9.098 3.773 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.998 10.436 4.026 1.00 0.00 H new ATOM 177 N GLN A 15 -8.541 7.120 0.068 1.00 0.00 N ATOM 178 CA GLN A 15 -9.285 6.738 -1.120 1.00 0.00 C ATOM 179 C GLN A 15 -9.085 5.251 -1.417 1.00 0.00 C ATOM 180 O GLN A 15 -10.049 4.488 -1.464 1.00 0.00 O ATOM 181 CB GLN A 15 -8.880 7.596 -2.321 1.00 0.00 C ATOM 182 CG GLN A 15 -9.053 9.085 -2.014 1.00 0.00 C ATOM 183 CD GLN A 15 -10.011 9.742 -3.009 1.00 0.00 C ATOM 184 OE1 GLN A 15 -11.206 9.494 -3.017 1.00 0.00 O ATOM 185 NE2 GLN A 15 -9.422 10.591 -3.847 1.00 0.00 N ATOM 0 H GLN A 15 -7.916 7.916 -0.058 1.00 0.00 H new ATOM 0 HA GLN A 15 -10.345 6.912 -0.932 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.842 7.393 -2.584 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.486 7.326 -3.186 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.434 9.209 -1.000 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.084 9.583 -2.053 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.417 10.753 -3.786 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.976 11.080 -4.550 1.00 0.00 H new ATOM 194 N LEU A 16 -7.827 4.882 -1.610 1.00 0.00 N ATOM 195 CA LEU A 16 -7.488 3.500 -1.900 1.00 0.00 C ATOM 196 C LEU A 16 -8.145 2.589 -0.862 1.00 0.00 C ATOM 197 O LEU A 16 -8.830 1.631 -1.216 1.00 0.00 O ATOM 198 CB LEU A 16 -5.970 3.329 -1.996 1.00 0.00 C ATOM 199 CG LEU A 16 -5.271 4.144 -3.086 1.00 0.00 C ATOM 200 CD1 LEU A 16 -3.780 4.301 -2.781 1.00 0.00 C ATOM 201 CD2 LEU A 16 -5.512 3.533 -4.468 1.00 0.00 C ATOM 0 H LEU A 16 -7.030 5.517 -1.571 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.881 3.208 -2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.533 3.596 -1.034 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.753 2.274 -2.163 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.705 5.144 -3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.306 4.884 -3.571 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.656 4.814 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.314 3.317 -2.727 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.004 4.132 -5.224 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.122 2.515 -4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.582 3.516 -4.677 1.00 0.00 H new ATOM 213 N VAL A 17 -7.913 2.920 0.400 1.00 0.00 N ATOM 214 CA VAL A 17 -8.474 2.143 1.493 1.00 0.00 C ATOM 215 C VAL A 17 -9.994 2.069 1.332 1.00 0.00 C ATOM 216 O VAL A 17 -10.597 1.026 1.579 1.00 0.00 O ATOM 217 CB VAL A 17 -8.043 2.740 2.834 1.00 0.00 C ATOM 218 CG1 VAL A 17 -8.857 2.145 3.985 1.00 0.00 C ATOM 219 CG2 VAL A 17 -6.543 2.544 3.064 1.00 0.00 C ATOM 0 H VAL A 17 -7.344 3.716 0.690 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.094 1.121 1.470 1.00 0.00 H new ATOM 0 HB VAL A 17 -8.240 3.812 2.803 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.531 2.586 4.927 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.915 2.359 3.831 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.706 1.066 4.018 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.262 2.977 4.024 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.311 1.479 3.065 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.985 3.036 2.267 1.00 0.00 H new ATOM 229 N GLU A 18 -10.568 3.189 0.919 1.00 0.00 N ATOM 230 CA GLU A 18 -12.006 3.264 0.723 1.00 0.00 C ATOM 231 C GLU A 18 -12.470 2.160 -0.230 1.00 0.00 C ATOM 232 O GLU A 18 -13.484 1.509 0.016 1.00 0.00 O ATOM 233 CB GLU A 18 -12.418 4.644 0.205 1.00 0.00 C ATOM 234 CG GLU A 18 -13.439 5.297 1.138 1.00 0.00 C ATOM 235 CD GLU A 18 -14.629 4.367 1.385 1.00 0.00 C ATOM 236 OE1 GLU A 18 -15.191 3.885 0.379 1.00 0.00 O ATOM 237 OE2 GLU A 18 -14.950 4.161 2.576 1.00 0.00 O ATOM 0 H GLU A 18 -10.064 4.052 0.715 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.493 3.114 1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.538 5.282 0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.842 4.550 -0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.963 5.545 2.087 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.789 6.233 0.702 1.00 0.00 H new ATOM 244 N MET A 19 -11.705 1.984 -1.298 1.00 0.00 N ATOM 245 CA MET A 19 -12.025 0.971 -2.288 1.00 0.00 C ATOM 246 C MET A 19 -11.987 -0.430 -1.672 1.00 0.00 C ATOM 247 O MET A 19 -12.568 -1.367 -2.217 1.00 0.00 O ATOM 248 CB MET A 19 -11.023 1.049 -3.441 1.00 0.00 C ATOM 249 CG MET A 19 -11.561 1.920 -4.578 1.00 0.00 C ATOM 250 SD MET A 19 -10.833 1.419 -6.129 1.00 0.00 S ATOM 251 CE MET A 19 -9.220 2.167 -5.970 1.00 0.00 C ATOM 0 H MET A 19 -10.865 2.526 -1.499 1.00 0.00 H new ATOM 0 HA MET A 19 -13.033 1.158 -2.658 1.00 0.00 H new ATOM 0 HB2 MET A 19 -10.079 1.458 -3.080 1.00 0.00 H new ATOM 0 HB3 MET A 19 -10.814 0.046 -3.814 1.00 0.00 H new ATOM 0 HG2 MET A 19 -12.646 1.833 -4.631 1.00 0.00 H new ATOM 0 HG3 MET A 19 -11.335 2.968 -4.382 1.00 0.00 H new ATOM 0 HE1 MET A 19 -9.153 3.031 -6.631 1.00 0.00 H new ATOM 0 HE2 MET A 19 -9.067 2.486 -4.939 1.00 0.00 H new ATOM 0 HE3 MET A 19 -8.454 1.441 -6.243 1.00 0.00 H new ATOM 261 N GLY A 20 -11.296 -0.527 -0.546 1.00 0.00 N ATOM 262 CA GLY A 20 -11.174 -1.797 0.150 1.00 0.00 C ATOM 263 C GLY A 20 -9.753 -2.351 0.034 1.00 0.00 C ATOM 264 O GLY A 20 -9.554 -3.464 -0.450 1.00 0.00 O ATOM 0 H GLY A 20 -10.815 0.253 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.433 -1.666 1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.883 -2.513 -0.266 1.00 0.00 H new ATOM 268 N PHE A 21 -8.801 -1.549 0.488 1.00 0.00 N ATOM 269 CA PHE A 21 -7.404 -1.945 0.442 1.00 0.00 C ATOM 270 C PHE A 21 -6.723 -1.714 1.792 1.00 0.00 C ATOM 271 O PHE A 21 -7.185 -0.903 2.593 1.00 0.00 O ATOM 272 CB PHE A 21 -6.725 -1.071 -0.615 1.00 0.00 C ATOM 273 CG PHE A 21 -6.901 -1.576 -2.048 1.00 0.00 C ATOM 274 CD1 PHE A 21 -6.555 -2.853 -2.366 1.00 0.00 C ATOM 275 CD2 PHE A 21 -7.404 -0.750 -3.004 1.00 0.00 C ATOM 276 CE1 PHE A 21 -6.718 -3.322 -3.696 1.00 0.00 C ATOM 277 CE2 PHE A 21 -7.567 -1.220 -4.334 1.00 0.00 C ATOM 278 CZ PHE A 21 -7.221 -2.496 -4.652 1.00 0.00 C ATOM 0 H PHE A 21 -8.970 -0.627 0.890 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.326 -3.006 0.204 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.124 -0.059 -0.546 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.660 -1.009 -0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.156 -3.510 -1.607 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.679 0.263 -2.752 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.442 -4.335 -3.949 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.966 -0.564 -5.093 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.346 -2.853 -5.664 1.00 0.00 H new ATOM 288 N PRO A 22 -5.607 -2.460 2.009 1.00 0.00 N ATOM 289 CA PRO A 22 -4.858 -2.344 3.248 1.00 0.00 C ATOM 290 C PRO A 22 -4.041 -1.051 3.276 1.00 0.00 C ATOM 291 O PRO A 22 -3.145 -0.860 2.454 1.00 0.00 O ATOM 292 CB PRO A 22 -3.994 -3.594 3.304 1.00 0.00 C ATOM 293 CG PRO A 22 -3.945 -4.130 1.883 1.00 0.00 C ATOM 294 CD PRO A 22 -5.030 -3.430 1.082 1.00 0.00 C ATOM 0 HA PRO A 22 -5.503 -2.282 4.125 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.993 -3.361 3.668 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.418 -4.332 3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.966 -3.948 1.440 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.102 -5.209 1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.617 -2.939 0.201 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.781 -4.137 0.730 1.00 0.00 H new ATOM 302 N MET A 23 -4.378 -0.196 4.230 1.00 0.00 N ATOM 303 CA MET A 23 -3.687 1.074 4.376 1.00 0.00 C ATOM 304 C MET A 23 -2.181 0.906 4.159 1.00 0.00 C ATOM 305 O MET A 23 -1.613 1.498 3.242 1.00 0.00 O ATOM 306 CB MET A 23 -3.941 1.636 5.776 1.00 0.00 C ATOM 307 CG MET A 23 -4.059 3.161 5.741 1.00 0.00 C ATOM 308 SD MET A 23 -5.622 3.669 6.437 1.00 0.00 S ATOM 309 CE MET A 23 -5.543 5.426 6.128 1.00 0.00 C ATOM 0 H MET A 23 -5.121 -0.358 4.910 1.00 0.00 H new ATOM 0 HA MET A 23 -4.070 1.763 3.623 1.00 0.00 H new ATOM 0 HB2 MET A 23 -4.856 1.206 6.184 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.128 1.346 6.441 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.239 3.610 6.301 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.976 3.517 4.714 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.543 5.963 7.077 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.630 5.658 5.580 1.00 0.00 H new ATOM 0 HE3 MET A 23 -6.408 5.731 5.539 1.00 0.00 H new ATOM 319 N ASP A 24 -1.578 0.098 5.018 1.00 0.00 N ATOM 320 CA ASP A 24 -0.150 -0.155 4.932 1.00 0.00 C ATOM 321 C ASP A 24 0.250 -0.299 3.462 1.00 0.00 C ATOM 322 O ASP A 24 1.197 0.341 3.007 1.00 0.00 O ATOM 323 CB ASP A 24 0.225 -1.451 5.654 1.00 0.00 C ATOM 324 CG ASP A 24 -0.514 -1.694 6.971 1.00 0.00 C ATOM 325 OD1 ASP A 24 -1.679 -2.143 6.893 1.00 0.00 O ATOM 326 OD2 ASP A 24 0.101 -1.427 8.025 1.00 0.00 O ATOM 0 H ASP A 24 -2.053 -0.390 5.777 1.00 0.00 H new ATOM 0 HA ASP A 24 0.369 0.681 5.400 1.00 0.00 H new ATOM 0 HB2 ASP A 24 0.032 -2.290 4.986 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.297 -1.442 5.852 1.00 0.00 H new ATOM 331 N ALA A 25 -0.491 -1.144 2.761 1.00 0.00 N ATOM 332 CA ALA A 25 -0.225 -1.381 1.352 1.00 0.00 C ATOM 333 C ALA A 25 -0.466 -0.089 0.568 1.00 0.00 C ATOM 334 O ALA A 25 0.328 0.272 -0.300 1.00 0.00 O ATOM 335 CB ALA A 25 -1.097 -2.536 0.855 1.00 0.00 C ATOM 0 H ALA A 25 -1.275 -1.673 3.142 1.00 0.00 H new ATOM 0 HA ALA A 25 0.815 -1.670 1.201 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.898 -2.714 -0.202 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.867 -3.437 1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.148 -2.281 0.988 1.00 0.00 H new ATOM 341 N CYS A 26 -1.565 0.572 0.901 1.00 0.00 N ATOM 342 CA CYS A 26 -1.920 1.815 0.239 1.00 0.00 C ATOM 343 C CYS A 26 -0.784 2.817 0.456 1.00 0.00 C ATOM 344 O CYS A 26 -0.539 3.676 -0.390 1.00 0.00 O ATOM 345 CB CYS A 26 -3.261 2.358 0.737 1.00 0.00 C ATOM 346 SG CYS A 26 -4.636 1.392 0.012 1.00 0.00 S ATOM 0 H CYS A 26 -2.221 0.270 1.621 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.048 1.637 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.303 2.305 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.361 3.409 0.465 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.554 1.200 0.913 1.00 0.00 H new ATOM 352 N ARG A 27 -0.120 2.672 1.593 1.00 0.00 N ATOM 353 CA ARG A 27 0.985 3.554 1.932 1.00 0.00 C ATOM 354 C ARG A 27 2.247 3.139 1.171 1.00 0.00 C ATOM 355 O ARG A 27 3.051 3.987 0.788 1.00 0.00 O ATOM 356 CB ARG A 27 1.272 3.526 3.434 1.00 0.00 C ATOM 357 CG ARG A 27 0.441 4.578 4.171 1.00 0.00 C ATOM 358 CD ARG A 27 0.227 4.184 5.633 1.00 0.00 C ATOM 359 NE ARG A 27 1.200 4.891 6.496 1.00 0.00 N ATOM 360 CZ ARG A 27 2.445 4.457 6.736 1.00 0.00 C ATOM 361 NH1 ARG A 27 2.876 3.316 6.181 1.00 0.00 N ATOM 362 NH2 ARG A 27 3.259 5.164 7.532 1.00 0.00 N ATOM 0 H ARG A 27 -0.325 1.957 2.291 1.00 0.00 H new ATOM 0 HA ARG A 27 0.700 4.567 1.647 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.048 2.536 3.832 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.333 3.707 3.609 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.944 5.544 4.121 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.524 4.695 3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.790 4.431 5.939 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.342 3.106 5.748 1.00 0.00 H new ATOM 0 HE ARG A 27 0.904 5.763 6.935 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.256 2.777 5.576 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.824 2.986 6.364 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.931 6.032 7.955 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.207 4.834 7.715 1.00 0.00 H new ATOM 376 N LYS A 28 2.379 1.836 0.975 1.00 0.00 N ATOM 377 CA LYS A 28 3.529 1.299 0.267 1.00 0.00 C ATOM 378 C LYS A 28 3.569 1.881 -1.147 1.00 0.00 C ATOM 379 O LYS A 28 4.609 2.360 -1.596 1.00 0.00 O ATOM 380 CB LYS A 28 3.514 -0.231 0.303 1.00 0.00 C ATOM 381 CG LYS A 28 3.926 -0.751 1.681 1.00 0.00 C ATOM 382 CD LYS A 28 4.228 -2.250 1.633 1.00 0.00 C ATOM 383 CE LYS A 28 2.962 -3.055 1.330 1.00 0.00 C ATOM 384 NZ LYS A 28 2.088 -3.115 2.523 1.00 0.00 N ATOM 0 H LYS A 28 1.709 1.136 1.294 1.00 0.00 H new ATOM 0 HA LYS A 28 4.454 1.597 0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.516 -0.594 0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.192 -0.623 -0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.806 -0.210 2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.129 -0.560 2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.981 -2.449 0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.648 -2.571 2.586 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.423 -2.598 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.231 -4.064 1.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.130 -3.402 2.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.470 -3.808 3.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.050 -2.178 2.973 1.00 0.00 H new ATOM 398 N ALA A 29 2.424 1.819 -1.811 1.00 0.00 N ATOM 399 CA ALA A 29 2.315 2.334 -3.165 1.00 0.00 C ATOM 400 C ALA A 29 2.843 3.770 -3.204 1.00 0.00 C ATOM 401 O ALA A 29 3.891 4.034 -3.791 1.00 0.00 O ATOM 402 CB ALA A 29 0.862 2.234 -3.634 1.00 0.00 C ATOM 0 H ALA A 29 1.564 1.420 -1.436 1.00 0.00 H new ATOM 0 HA ALA A 29 2.920 1.741 -3.851 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.780 2.620 -4.650 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.545 1.191 -3.616 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.225 2.819 -2.971 1.00 0.00 H new ATOM 408 N VAL A 30 2.092 4.660 -2.572 1.00 0.00 N ATOM 409 CA VAL A 30 2.471 6.062 -2.528 1.00 0.00 C ATOM 410 C VAL A 30 3.971 6.172 -2.249 1.00 0.00 C ATOM 411 O VAL A 30 4.713 6.750 -3.042 1.00 0.00 O ATOM 412 CB VAL A 30 1.616 6.803 -1.498 1.00 0.00 C ATOM 413 CG1 VAL A 30 1.952 8.295 -1.478 1.00 0.00 C ATOM 414 CG2 VAL A 30 0.125 6.580 -1.760 1.00 0.00 C ATOM 0 H VAL A 30 1.223 4.437 -2.086 1.00 0.00 H new ATOM 0 HA VAL A 30 2.283 6.538 -3.490 1.00 0.00 H new ATOM 0 HB VAL A 30 1.848 6.394 -0.514 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.330 8.798 -0.737 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.003 8.428 -1.220 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.763 8.724 -2.462 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.460 7.118 -1.014 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.129 6.948 -2.754 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.100 5.515 -1.699 1.00 0.00 H new ATOM 424 N TYR A 31 4.374 5.606 -1.120 1.00 0.00 N ATOM 425 CA TYR A 31 5.772 5.633 -0.727 1.00 0.00 C ATOM 426 C TYR A 31 6.681 5.305 -1.913 1.00 0.00 C ATOM 427 O TYR A 31 7.377 6.179 -2.428 1.00 0.00 O ATOM 428 CB TYR A 31 5.932 4.547 0.338 1.00 0.00 C ATOM 429 CG TYR A 31 7.379 4.312 0.776 1.00 0.00 C ATOM 430 CD1 TYR A 31 8.131 5.361 1.263 1.00 0.00 C ATOM 431 CD2 TYR A 31 7.932 3.051 0.682 1.00 0.00 C ATOM 432 CE1 TYR A 31 9.494 5.139 1.675 1.00 0.00 C ATOM 433 CE2 TYR A 31 9.294 2.829 1.093 1.00 0.00 C ATOM 434 CZ TYR A 31 10.008 3.884 1.569 1.00 0.00 C ATOM 435 OH TYR A 31 11.294 3.675 1.958 1.00 0.00 O ATOM 0 H TYR A 31 3.756 5.126 -0.465 1.00 0.00 H new ATOM 0 HA TYR A 31 6.048 6.622 -0.361 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.339 4.819 1.211 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.523 3.613 -0.047 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.699 6.348 1.335 1.00 0.00 H new ATOM 0 HD2 TYR A 31 7.343 2.230 0.300 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.094 5.951 2.059 1.00 0.00 H new ATOM 0 HE2 TYR A 31 9.738 1.847 1.025 1.00 0.00 H new ATOM 0 HH TYR A 31 11.526 2.732 1.827 1.00 0.00 H new ATOM 445 N TYR A 32 6.647 4.042 -2.312 1.00 0.00 N ATOM 446 CA TYR A 32 7.459 3.587 -3.428 1.00 0.00 C ATOM 447 C TYR A 32 7.340 4.542 -4.618 1.00 0.00 C ATOM 448 O TYR A 32 8.343 5.070 -5.097 1.00 0.00 O ATOM 449 CB TYR A 32 6.899 2.221 -3.828 1.00 0.00 C ATOM 450 CG TYR A 32 7.304 1.083 -2.889 1.00 0.00 C ATOM 451 CD1 TYR A 32 8.637 0.847 -2.625 1.00 0.00 C ATOM 452 CD2 TYR A 32 6.334 0.293 -2.304 1.00 0.00 C ATOM 453 CE1 TYR A 32 9.018 -0.224 -1.741 1.00 0.00 C ATOM 454 CE2 TYR A 32 6.715 -0.778 -1.420 1.00 0.00 C ATOM 455 CZ TYR A 32 8.038 -0.983 -1.182 1.00 0.00 C ATOM 456 OH TYR A 32 8.398 -1.995 -0.347 1.00 0.00 O ATOM 0 H TYR A 32 6.070 3.319 -1.882 1.00 0.00 H new ATOM 0 HA TYR A 32 8.510 3.541 -3.144 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.811 2.281 -3.861 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.236 1.983 -4.837 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.395 1.466 -3.081 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.290 0.478 -2.509 1.00 0.00 H new ATOM 0 HE1 TYR A 32 10.058 -0.420 -1.527 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.967 -1.404 -0.957 1.00 0.00 H new ATOM 0 HH TYR A 32 7.594 -2.452 -0.021 1.00 0.00 H new ATOM 466 N THR A 33 6.106 4.734 -5.061 1.00 0.00 N ATOM 467 CA THR A 33 5.844 5.616 -6.185 1.00 0.00 C ATOM 468 C THR A 33 6.341 7.030 -5.881 1.00 0.00 C ATOM 469 O THR A 33 6.482 7.851 -6.787 1.00 0.00 O ATOM 470 CB THR A 33 4.347 5.552 -6.497 1.00 0.00 C ATOM 471 OG1 THR A 33 3.729 6.132 -5.351 1.00 0.00 O ATOM 472 CG2 THR A 33 3.815 4.117 -6.521 1.00 0.00 C ATOM 0 H THR A 33 5.277 4.294 -4.662 1.00 0.00 H new ATOM 0 HA THR A 33 6.390 5.298 -7.073 1.00 0.00 H new ATOM 0 HB THR A 33 4.156 6.026 -7.460 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.410 6.322 -4.673 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.749 4.128 -6.747 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.342 3.546 -7.286 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.975 3.653 -5.548 1.00 0.00 H new ATOM 480 N GLY A 34 6.594 7.273 -4.603 1.00 0.00 N ATOM 481 CA GLY A 34 7.072 8.574 -4.169 1.00 0.00 C ATOM 482 C GLY A 34 6.003 9.649 -4.376 1.00 0.00 C ATOM 483 O GLY A 34 6.308 10.755 -4.818 1.00 0.00 O ATOM 0 H GLY A 34 6.477 6.590 -3.854 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.350 8.530 -3.116 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.971 8.839 -4.725 1.00 0.00 H new ATOM 487 N ASN A 35 4.773 9.285 -4.046 1.00 0.00 N ATOM 488 CA ASN A 35 3.657 10.204 -4.190 1.00 0.00 C ATOM 489 C ASN A 35 3.648 10.770 -5.611 1.00 0.00 C ATOM 490 O ASN A 35 4.396 11.697 -5.919 1.00 0.00 O ATOM 491 CB ASN A 35 3.780 11.377 -3.215 1.00 0.00 C ATOM 492 CG ASN A 35 2.539 12.270 -3.272 1.00 0.00 C ATOM 493 OD1 ASN A 35 1.935 12.473 -4.313 1.00 0.00 O ATOM 494 ND2 ASN A 35 2.193 12.791 -2.098 1.00 0.00 N ATOM 0 H ASN A 35 4.524 8.366 -3.679 1.00 0.00 H new ATOM 0 HA ASN A 35 2.739 9.655 -3.980 1.00 0.00 H new ATOM 0 HB2 ASN A 35 3.914 10.999 -2.201 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.666 11.964 -3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.378 13.401 -2.031 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.742 12.580 -1.265 1.00 0.00 H new ATOM 501 N SER A 36 2.793 10.189 -6.440 1.00 0.00 N ATOM 502 CA SER A 36 2.677 10.624 -7.822 1.00 0.00 C ATOM 503 C SER A 36 1.234 10.461 -8.302 1.00 0.00 C ATOM 504 O SER A 36 0.996 10.032 -9.430 1.00 0.00 O ATOM 505 CB SER A 36 3.629 9.841 -8.727 1.00 0.00 C ATOM 506 OG SER A 36 4.953 10.367 -8.692 1.00 0.00 O ATOM 0 H SER A 36 2.174 9.421 -6.181 1.00 0.00 H new ATOM 0 HA SER A 36 2.954 11.677 -7.874 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.646 8.796 -8.418 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.257 9.864 -9.751 1.00 0.00 H new ATOM 0 HG SER A 36 5.060 10.930 -7.897 1.00 0.00 H new ATOM 512 N GLY A 37 0.307 10.812 -7.422 1.00 0.00 N ATOM 513 CA GLY A 37 -1.106 10.710 -7.743 1.00 0.00 C ATOM 514 C GLY A 37 -1.667 9.350 -7.322 1.00 0.00 C ATOM 515 O GLY A 37 -0.911 8.439 -6.989 1.00 0.00 O ATOM 0 H GLY A 37 0.507 11.167 -6.487 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.655 11.506 -7.240 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.250 10.851 -8.814 1.00 0.00 H new ATOM 519 N ALA A 38 -2.988 9.256 -7.352 1.00 0.00 N ATOM 520 CA ALA A 38 -3.659 8.022 -6.978 1.00 0.00 C ATOM 521 C ALA A 38 -3.579 7.031 -8.141 1.00 0.00 C ATOM 522 O ALA A 38 -3.216 5.871 -7.948 1.00 0.00 O ATOM 523 CB ALA A 38 -5.102 8.329 -6.571 1.00 0.00 C ATOM 0 H ALA A 38 -3.612 10.014 -7.629 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.169 7.563 -6.119 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.606 7.404 -6.290 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.103 9.014 -5.723 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.627 8.788 -7.409 1.00 0.00 H new ATOM 529 N GLU A 39 -3.923 7.524 -9.321 1.00 0.00 N ATOM 530 CA GLU A 39 -3.895 6.695 -10.515 1.00 0.00 C ATOM 531 C GLU A 39 -2.580 5.918 -10.590 1.00 0.00 C ATOM 532 O GLU A 39 -2.580 4.688 -10.576 1.00 0.00 O ATOM 533 CB GLU A 39 -4.105 7.540 -11.773 1.00 0.00 C ATOM 534 CG GLU A 39 -5.182 6.927 -12.671 1.00 0.00 C ATOM 535 CD GLU A 39 -4.572 5.919 -13.648 1.00 0.00 C ATOM 536 OE1 GLU A 39 -4.301 4.785 -13.197 1.00 0.00 O ATOM 537 OE2 GLU A 39 -4.391 6.305 -14.823 1.00 0.00 O ATOM 0 H GLU A 39 -4.223 8.487 -9.477 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.715 5.979 -10.457 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.394 8.553 -11.491 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.168 7.618 -12.324 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.935 6.434 -12.057 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.690 7.716 -13.226 1.00 0.00 H new ATOM 544 N ALA A 40 -1.490 6.667 -10.669 1.00 0.00 N ATOM 545 CA ALA A 40 -0.170 6.063 -10.746 1.00 0.00 C ATOM 546 C ALA A 40 0.016 5.102 -9.570 1.00 0.00 C ATOM 547 O ALA A 40 0.187 3.900 -9.767 1.00 0.00 O ATOM 548 CB ALA A 40 0.894 7.162 -10.775 1.00 0.00 C ATOM 0 H ALA A 40 -1.494 7.687 -10.681 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.066 5.485 -11.664 1.00 0.00 H new ATOM 0 HB1 ALA A 40 1.884 6.709 -10.833 1.00 0.00 H new ATOM 0 HB2 ALA A 40 0.735 7.799 -11.645 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.822 7.762 -9.868 1.00 0.00 H new ATOM 554 N ALA A 41 -0.024 5.668 -8.373 1.00 0.00 N ATOM 555 CA ALA A 41 0.138 4.877 -7.165 1.00 0.00 C ATOM 556 C ALA A 41 -0.663 3.580 -7.299 1.00 0.00 C ATOM 557 O ALA A 41 -0.124 2.491 -7.111 1.00 0.00 O ATOM 558 CB ALA A 41 -0.289 5.704 -5.951 1.00 0.00 C ATOM 0 H ALA A 41 -0.166 6.665 -8.214 1.00 0.00 H new ATOM 0 HA ALA A 41 1.184 4.605 -7.022 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.167 5.110 -5.045 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.330 6.599 -5.884 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.335 5.993 -6.057 1.00 0.00 H new ATOM 564 N MET A 42 -1.938 3.741 -7.622 1.00 0.00 N ATOM 565 CA MET A 42 -2.819 2.597 -7.783 1.00 0.00 C ATOM 566 C MET A 42 -2.150 1.502 -8.616 1.00 0.00 C ATOM 567 O MET A 42 -2.082 0.349 -8.193 1.00 0.00 O ATOM 568 CB MET A 42 -4.113 3.041 -8.469 1.00 0.00 C ATOM 569 CG MET A 42 -5.257 3.154 -7.459 1.00 0.00 C ATOM 570 SD MET A 42 -6.795 2.664 -8.222 1.00 0.00 S ATOM 571 CE MET A 42 -7.475 4.269 -8.608 1.00 0.00 C ATOM 0 H MET A 42 -2.382 4.646 -7.776 1.00 0.00 H new ATOM 0 HA MET A 42 -3.041 2.192 -6.796 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.958 4.003 -8.958 1.00 0.00 H new ATOM 0 HB3 MET A 42 -4.380 2.327 -9.248 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.053 2.523 -6.594 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.332 4.179 -7.095 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.443 4.147 -9.093 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.599 4.842 -7.689 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.798 4.800 -9.278 1.00 0.00 H new ATOM 581 N ASN A 43 -1.672 1.902 -9.786 1.00 0.00 N ATOM 582 CA ASN A 43 -1.011 0.969 -10.682 1.00 0.00 C ATOM 583 C ASN A 43 -0.063 0.079 -9.876 1.00 0.00 C ATOM 584 O ASN A 43 -0.087 -1.144 -10.012 1.00 0.00 O ATOM 585 CB ASN A 43 -0.183 1.709 -11.735 1.00 0.00 C ATOM 586 CG ASN A 43 -0.527 1.223 -13.144 1.00 0.00 C ATOM 587 OD1 ASN A 43 -0.127 0.153 -13.574 1.00 0.00 O ATOM 588 ND2 ASN A 43 -1.287 2.065 -13.837 1.00 0.00 N ATOM 0 H ASN A 43 -1.730 2.859 -10.133 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.780 0.376 -11.178 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.368 2.781 -11.661 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.879 1.555 -11.542 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.570 1.831 -14.789 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.587 2.945 -13.417 1.00 0.00 H new ATOM 595 N TRP A 44 0.749 0.726 -9.054 1.00 0.00 N ATOM 596 CA TRP A 44 1.703 0.008 -8.225 1.00 0.00 C ATOM 597 C TRP A 44 0.932 -1.026 -7.403 1.00 0.00 C ATOM 598 O TRP A 44 1.357 -2.174 -7.286 1.00 0.00 O ATOM 599 CB TRP A 44 2.515 0.975 -7.361 1.00 0.00 C ATOM 600 CG TRP A 44 3.550 0.291 -6.466 1.00 0.00 C ATOM 601 CD1 TRP A 44 4.868 0.165 -6.676 1.00 0.00 C ATOM 602 CD2 TRP A 44 3.299 -0.361 -5.203 1.00 0.00 C ATOM 603 NE1 TRP A 44 5.482 -0.517 -5.646 1.00 0.00 N ATOM 604 CE2 TRP A 44 4.497 -0.847 -4.721 1.00 0.00 C ATOM 605 CE3 TRP A 44 2.099 -0.534 -4.492 1.00 0.00 C ATOM 606 CZ2 TRP A 44 4.612 -1.538 -3.509 1.00 0.00 C ATOM 607 CZ3 TRP A 44 2.231 -1.226 -3.282 1.00 0.00 C ATOM 608 CH2 TRP A 44 3.429 -1.722 -2.783 1.00 0.00 C ATOM 0 H TRP A 44 0.766 1.740 -8.944 1.00 0.00 H new ATOM 0 HA TRP A 44 2.434 -0.514 -8.842 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.025 1.686 -8.011 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.831 1.549 -6.735 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.385 0.549 -7.543 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.475 -0.738 -5.576 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.150 -0.163 -4.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.562 -1.909 -3.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.339 -1.385 -2.695 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.448 -2.247 -1.839 1.00 0.00 H new ATOM 619 N VAL A 45 -0.189 -0.581 -6.854 1.00 0.00 N ATOM 620 CA VAL A 45 -1.024 -1.453 -6.046 1.00 0.00 C ATOM 621 C VAL A 45 -1.485 -2.641 -6.894 1.00 0.00 C ATOM 622 O VAL A 45 -1.029 -3.765 -6.694 1.00 0.00 O ATOM 623 CB VAL A 45 -2.187 -0.659 -5.449 1.00 0.00 C ATOM 624 CG1 VAL A 45 -3.011 -1.526 -4.494 1.00 0.00 C ATOM 625 CG2 VAL A 45 -1.685 0.605 -4.747 1.00 0.00 C ATOM 0 H VAL A 45 -0.538 0.372 -6.953 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.456 -1.853 -5.206 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.838 -0.352 -6.268 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.831 -0.937 -4.084 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.414 -2.382 -5.036 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.375 -1.878 -3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.532 1.151 -4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.002 0.328 -3.944 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.163 1.237 -5.465 1.00 0.00 H new ATOM 635 N MET A 46 -2.382 -2.349 -7.825 1.00 0.00 N ATOM 636 CA MET A 46 -2.910 -3.379 -8.704 1.00 0.00 C ATOM 637 C MET A 46 -1.784 -4.254 -9.260 1.00 0.00 C ATOM 638 O MET A 46 -2.015 -5.402 -9.638 1.00 0.00 O ATOM 639 CB MET A 46 -3.666 -2.724 -9.861 1.00 0.00 C ATOM 640 CG MET A 46 -4.926 -2.014 -9.361 1.00 0.00 C ATOM 641 SD MET A 46 -4.624 -0.261 -9.220 1.00 0.00 S ATOM 642 CE MET A 46 -4.957 -0.028 -7.482 1.00 0.00 C ATOM 0 H MET A 46 -2.756 -1.415 -7.990 1.00 0.00 H new ATOM 0 HA MET A 46 -3.586 -4.011 -8.128 1.00 0.00 H new ATOM 0 HB2 MET A 46 -3.017 -2.008 -10.365 1.00 0.00 H new ATOM 0 HB3 MET A 46 -3.938 -3.481 -10.597 1.00 0.00 H new ATOM 0 HG2 MET A 46 -5.752 -2.195 -10.049 1.00 0.00 H new ATOM 0 HG3 MET A 46 -5.222 -2.419 -8.393 1.00 0.00 H new ATOM 0 HE1 MET A 46 -4.311 0.757 -7.090 1.00 0.00 H new ATOM 0 HE2 MET A 46 -6.000 0.259 -7.347 1.00 0.00 H new ATOM 0 HE3 MET A 46 -4.764 -0.958 -6.947 1.00 0.00 H new ATOM 652 N SER A 47 -0.591 -3.679 -9.292 1.00 0.00 N ATOM 653 CA SER A 47 0.570 -4.392 -9.795 1.00 0.00 C ATOM 654 C SER A 47 1.199 -5.224 -8.676 1.00 0.00 C ATOM 655 O SER A 47 1.689 -6.326 -8.917 1.00 0.00 O ATOM 656 CB SER A 47 1.601 -3.424 -10.380 1.00 0.00 C ATOM 657 OG SER A 47 1.249 -3.000 -11.694 1.00 0.00 O ATOM 0 H SER A 47 -0.404 -2.727 -8.978 1.00 0.00 H new ATOM 0 HA SER A 47 0.242 -5.057 -10.594 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.691 -2.554 -9.730 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.578 -3.906 -10.404 1.00 0.00 H new ATOM 0 HG SER A 47 0.677 -2.206 -11.639 1.00 0.00 H new ATOM 663 N HIS A 48 1.164 -4.665 -7.475 1.00 0.00 N ATOM 664 CA HIS A 48 1.724 -5.341 -6.318 1.00 0.00 C ATOM 665 C HIS A 48 0.770 -6.445 -5.857 1.00 0.00 C ATOM 666 O HIS A 48 1.171 -7.600 -5.722 1.00 0.00 O ATOM 667 CB HIS A 48 2.052 -4.340 -5.209 1.00 0.00 C ATOM 668 CG HIS A 48 3.524 -4.025 -5.081 1.00 0.00 C ATOM 669 ND1 HIS A 48 4.291 -4.450 -4.010 1.00 0.00 N ATOM 670 CD2 HIS A 48 4.360 -3.325 -5.899 1.00 0.00 C ATOM 671 CE1 HIS A 48 5.531 -4.018 -4.186 1.00 0.00 C ATOM 672 NE2 HIS A 48 5.572 -3.321 -5.357 1.00 0.00 N ATOM 0 H HIS A 48 0.756 -3.751 -7.279 1.00 0.00 H new ATOM 0 HA HIS A 48 2.667 -5.814 -6.591 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.508 -3.414 -5.397 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.691 -4.735 -4.259 1.00 0.00 H new ATOM 0 HD2 HIS A 48 4.083 -2.853 -6.830 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.363 -4.188 -3.519 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.398 -2.871 -5.752 1.00 0.00 H new ATOM 680 N MET A 49 -0.474 -6.050 -5.628 1.00 0.00 N ATOM 681 CA MET A 49 -1.488 -6.991 -5.185 1.00 0.00 C ATOM 682 C MET A 49 -1.337 -8.337 -5.898 1.00 0.00 C ATOM 683 O MET A 49 -1.691 -9.378 -5.347 1.00 0.00 O ATOM 684 CB MET A 49 -2.877 -6.416 -5.469 1.00 0.00 C ATOM 685 CG MET A 49 -3.164 -6.392 -6.971 1.00 0.00 C ATOM 686 SD MET A 49 -4.894 -6.062 -7.257 1.00 0.00 S ATOM 687 CE MET A 49 -5.561 -7.705 -7.056 1.00 0.00 C ATOM 0 H MET A 49 -0.802 -5.091 -5.741 1.00 0.00 H new ATOM 0 HA MET A 49 -1.364 -7.153 -4.114 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.633 -7.014 -4.960 1.00 0.00 H new ATOM 0 HB3 MET A 49 -2.946 -5.406 -5.066 1.00 0.00 H new ATOM 0 HG2 MET A 49 -2.555 -5.628 -7.454 1.00 0.00 H new ATOM 0 HG3 MET A 49 -2.889 -7.348 -7.417 1.00 0.00 H new ATOM 0 HE1 MET A 49 -5.928 -8.069 -8.016 1.00 0.00 H new ATOM 0 HE2 MET A 49 -4.781 -8.372 -6.689 1.00 0.00 H new ATOM 0 HE3 MET A 49 -6.382 -7.679 -6.340 1.00 0.00 H new ATOM 697 N ASP A 50 -0.810 -8.271 -7.112 1.00 0.00 N ATOM 698 CA ASP A 50 -0.607 -9.471 -7.905 1.00 0.00 C ATOM 699 C ASP A 50 -0.065 -10.585 -7.008 1.00 0.00 C ATOM 700 O ASP A 50 -0.445 -11.746 -7.156 1.00 0.00 O ATOM 701 CB ASP A 50 0.410 -9.227 -9.022 1.00 0.00 C ATOM 702 CG ASP A 50 0.695 -10.438 -9.913 1.00 0.00 C ATOM 703 OD1 ASP A 50 -0.291 -11.018 -10.415 1.00 0.00 O ATOM 704 OD2 ASP A 50 1.894 -10.757 -10.070 1.00 0.00 O ATOM 0 H ASP A 50 -0.518 -7.405 -7.565 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.565 -9.751 -8.343 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.050 -8.411 -9.648 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.347 -8.896 -8.574 1.00 0.00 H new ATOM 709 N ASP A 51 0.813 -10.193 -6.097 1.00 0.00 N ATOM 710 CA ASP A 51 1.410 -11.145 -5.175 1.00 0.00 C ATOM 711 C ASP A 51 0.693 -11.061 -3.827 1.00 0.00 C ATOM 712 O ASP A 51 0.120 -10.028 -3.487 1.00 0.00 O ATOM 713 CB ASP A 51 2.890 -10.833 -4.944 1.00 0.00 C ATOM 714 CG ASP A 51 3.865 -11.871 -5.503 1.00 0.00 C ATOM 715 OD1 ASP A 51 3.401 -12.713 -6.302 1.00 0.00 O ATOM 716 OD2 ASP A 51 5.052 -11.800 -5.118 1.00 0.00 O ATOM 0 H ASP A 51 1.126 -9.229 -5.977 1.00 0.00 H new ATOM 0 HA ASP A 51 1.315 -12.140 -5.609 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.116 -9.866 -5.393 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.062 -10.735 -3.872 1.00 0.00 H new ATOM 721 N PRO A 52 0.751 -12.193 -3.074 1.00 0.00 N ATOM 722 CA PRO A 52 0.114 -12.257 -1.770 1.00 0.00 C ATOM 723 C PRO A 52 0.920 -11.482 -0.727 1.00 0.00 C ATOM 724 O PRO A 52 0.479 -11.320 0.410 1.00 0.00 O ATOM 725 CB PRO A 52 0.008 -13.741 -1.456 1.00 0.00 C ATOM 726 CG PRO A 52 1.002 -14.433 -2.375 1.00 0.00 C ATOM 727 CD PRO A 52 1.421 -13.436 -3.444 1.00 0.00 C ATOM 0 HA PRO A 52 -0.871 -11.790 -1.760 1.00 0.00 H new ATOM 0 HB2 PRO A 52 0.242 -13.937 -0.410 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.004 -14.106 -1.630 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.870 -14.775 -1.811 1.00 0.00 H new ATOM 0 HG3 PRO A 52 0.551 -15.314 -2.831 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.504 -13.311 -3.466 1.00 0.00 H new ATOM 0 HD3 PRO A 52 1.118 -13.769 -4.437 1.00 0.00 H new ATOM 735 N ASP A 53 2.089 -11.023 -1.151 1.00 0.00 N ATOM 736 CA ASP A 53 2.961 -10.268 -0.267 1.00 0.00 C ATOM 737 C ASP A 53 2.680 -8.773 -0.435 1.00 0.00 C ATOM 738 O ASP A 53 3.564 -7.944 -0.225 1.00 0.00 O ATOM 739 CB ASP A 53 4.433 -10.512 -0.606 1.00 0.00 C ATOM 740 CG ASP A 53 4.843 -11.984 -0.681 1.00 0.00 C ATOM 741 OD1 ASP A 53 5.125 -12.551 0.397 1.00 0.00 O ATOM 742 OD2 ASP A 53 4.865 -12.510 -1.815 1.00 0.00 O ATOM 0 H ASP A 53 2.452 -11.159 -2.094 1.00 0.00 H new ATOM 0 HA ASP A 53 2.767 -10.592 0.755 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.653 -10.040 -1.563 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.050 -10.016 0.143 1.00 0.00 H new ATOM 747 N PHE A 54 1.445 -8.475 -0.811 1.00 0.00 N ATOM 748 CA PHE A 54 1.036 -7.094 -1.009 1.00 0.00 C ATOM 749 C PHE A 54 0.487 -6.494 0.287 1.00 0.00 C ATOM 750 O PHE A 54 0.800 -5.355 0.629 1.00 0.00 O ATOM 751 CB PHE A 54 -0.073 -7.103 -2.063 1.00 0.00 C ATOM 752 CG PHE A 54 -0.975 -5.868 -2.028 1.00 0.00 C ATOM 753 CD1 PHE A 54 -0.465 -4.645 -2.334 1.00 0.00 C ATOM 754 CD2 PHE A 54 -2.286 -5.992 -1.690 1.00 0.00 C ATOM 755 CE1 PHE A 54 -1.302 -3.498 -2.302 1.00 0.00 C ATOM 756 CE2 PHE A 54 -3.123 -4.846 -1.657 1.00 0.00 C ATOM 757 CZ PHE A 54 -2.613 -3.623 -1.964 1.00 0.00 C ATOM 0 H PHE A 54 0.714 -9.165 -0.984 1.00 0.00 H new ATOM 0 HA PHE A 54 1.890 -6.494 -1.322 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.380 -7.182 -3.051 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.687 -7.993 -1.922 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.577 -4.546 -2.601 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.691 -6.963 -1.446 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.897 -2.527 -2.546 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.164 -4.945 -1.388 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.250 -2.751 -1.939 1.00 0.00 H new ATOM 767 N ALA A 55 -0.322 -7.288 0.973 1.00 0.00 N ATOM 768 CA ALA A 55 -0.918 -6.849 2.224 1.00 0.00 C ATOM 769 C ALA A 55 0.170 -6.750 3.295 1.00 0.00 C ATOM 770 O ALA A 55 0.104 -5.893 4.175 1.00 0.00 O ATOM 771 CB ALA A 55 -2.040 -7.810 2.620 1.00 0.00 C ATOM 0 H ALA A 55 -0.579 -8.233 0.686 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.361 -5.859 2.112 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -2.487 -7.481 3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.801 -7.822 1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.633 -8.813 2.745 1.00 0.00 H new ATOM 777 N ASN A 56 1.147 -7.638 3.184 1.00 0.00 N ATOM 778 CA ASN A 56 2.248 -7.662 4.132 1.00 0.00 C ATOM 779 C ASN A 56 2.668 -6.226 4.454 1.00 0.00 C ATOM 780 O ASN A 56 2.426 -5.313 3.667 1.00 0.00 O ATOM 781 CB ASN A 56 3.461 -8.390 3.550 1.00 0.00 C ATOM 782 CG ASN A 56 4.037 -7.628 2.355 1.00 0.00 C ATOM 783 OD1 ASN A 56 3.439 -6.704 1.828 1.00 0.00 O ATOM 784 ND2 ASN A 56 5.229 -8.064 1.959 1.00 0.00 N ATOM 0 H ASN A 56 1.199 -8.346 2.452 1.00 0.00 H new ATOM 0 HA ASN A 56 1.911 -8.184 5.028 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.226 -8.501 4.318 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.173 -9.395 3.240 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.698 -7.620 1.170 1.00 0.00 H new ATOM 0 HD22 ASN A 56 5.674 -8.843 2.445 1.00 0.00 H new ATOM 791 N PRO A 57 3.309 -6.068 5.644 1.00 0.00 N ATOM 792 CA PRO A 57 3.765 -4.759 6.080 1.00 0.00 C ATOM 793 C PRO A 57 5.016 -4.331 5.310 1.00 0.00 C ATOM 794 O PRO A 57 5.573 -5.111 4.540 1.00 0.00 O ATOM 795 CB PRO A 57 4.007 -4.904 7.573 1.00 0.00 C ATOM 796 CG PRO A 57 4.125 -6.397 7.833 1.00 0.00 C ATOM 797 CD PRO A 57 3.613 -7.127 6.602 1.00 0.00 C ATOM 0 HA PRO A 57 3.037 -3.972 5.883 1.00 0.00 H new ATOM 0 HB2 PRO A 57 4.915 -4.382 7.874 1.00 0.00 H new ATOM 0 HB3 PRO A 57 3.186 -4.471 8.145 1.00 0.00 H new ATOM 0 HG2 PRO A 57 5.161 -6.669 8.034 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.545 -6.678 8.712 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.362 -7.814 6.209 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.727 -7.719 6.832 1.00 0.00 H new