USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 325 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 29 GLN : amide:sc= 0.574 K(o=-1.4,f=-2.9) USER MOD Set 1.2: A 32 HIS : no HE2:sc= -1.97 K(o=-1.4,f=-4.6) USER MOD Set 2.1: A 10 ASN : amide:sc= 0.291 K(o=1,f=0.37) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -176:sc= 0.716 (180deg=0.695) USER MOD Single : A 1 SER N :NH3+ -148:sc= 0.0368 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0238 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.61) USER MOD Single : A 8 MET CE :methyl -162:sc= -0.0696 (180deg=-0.304) USER MOD Single : A 9 HIS : no HD1:sc= -1.37 X(o=-1.4,f=-1.3) USER MOD Single : A 14 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.15) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 146:sc= 0 (180deg=-0.015) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 0.184 (180deg=-0.0864) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 0.19 (180deg=-0.557) USER MOD Single : A 33 ASN : amide:sc= -0.0686 X(o=-0.069,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 15.469 -9.532 16.675 1.00 0.00 N ATOM 2 CA SER A 1 15.958 -10.289 15.472 1.00 0.00 C ATOM 3 C SER A 1 14.783 -11.015 14.785 1.00 0.00 C ATOM 4 O SER A 1 13.855 -11.466 15.441 1.00 0.00 O ATOM 5 CB SER A 1 17.025 -11.316 15.892 1.00 0.00 C ATOM 6 OG SER A 1 16.528 -12.126 16.955 1.00 0.00 O ATOM 0 H1 SER A 1 16.046 -8.677 16.805 1.00 0.00 H new ATOM 0 H2 SER A 1 14.475 -9.261 16.534 1.00 0.00 H new ATOM 0 H3 SER A 1 15.547 -10.134 17.519 1.00 0.00 H new ATOM 0 HA SER A 1 16.398 -9.580 14.770 1.00 0.00 H new ATOM 0 HB2 SER A 1 17.294 -11.942 15.041 1.00 0.00 H new ATOM 0 HB3 SER A 1 17.932 -10.802 16.209 1.00 0.00 H new ATOM 0 HG SER A 1 17.211 -12.778 17.216 1.00 0.00 H new ATOM 14 N VAL A 2 14.830 -11.130 13.468 1.00 0.00 N ATOM 15 CA VAL A 2 13.732 -11.827 12.706 1.00 0.00 C ATOM 16 C VAL A 2 14.348 -12.901 11.784 1.00 0.00 C ATOM 17 O VAL A 2 14.865 -12.603 10.717 1.00 0.00 O ATOM 18 CB VAL A 2 12.895 -10.808 11.884 1.00 0.00 C ATOM 19 CG1 VAL A 2 11.918 -10.083 12.814 1.00 0.00 C ATOM 20 CG2 VAL A 2 13.794 -9.766 11.193 1.00 0.00 C ATOM 0 H VAL A 2 15.587 -10.768 12.888 1.00 0.00 H new ATOM 0 HA VAL A 2 13.059 -12.310 13.415 1.00 0.00 H new ATOM 0 HB VAL A 2 12.354 -11.360 11.116 1.00 0.00 H new ATOM 0 HG11 VAL A 2 11.330 -9.368 12.238 1.00 0.00 H new ATOM 0 HG12 VAL A 2 11.252 -10.809 13.279 1.00 0.00 H new ATOM 0 HG13 VAL A 2 12.476 -9.555 13.587 1.00 0.00 H new ATOM 0 HG21 VAL A 2 13.175 -9.070 10.627 1.00 0.00 H new ATOM 0 HG22 VAL A 2 14.361 -9.218 11.946 1.00 0.00 H new ATOM 0 HG23 VAL A 2 14.483 -10.271 10.516 1.00 0.00 H new ATOM 30 N SER A 3 14.298 -14.154 12.209 1.00 0.00 N ATOM 31 CA SER A 3 14.876 -15.275 11.393 1.00 0.00 C ATOM 32 C SER A 3 13.729 -16.062 10.730 1.00 0.00 C ATOM 33 O SER A 3 13.164 -16.974 11.319 1.00 0.00 O ATOM 34 CB SER A 3 15.705 -16.196 12.303 1.00 0.00 C ATOM 35 OG SER A 3 16.500 -17.063 11.502 1.00 0.00 O ATOM 0 H SER A 3 13.878 -14.444 13.092 1.00 0.00 H new ATOM 0 HA SER A 3 15.527 -14.874 10.616 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.343 -15.601 12.957 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.046 -16.780 12.946 1.00 0.00 H new ATOM 0 HG SER A 3 17.030 -17.649 12.081 1.00 0.00 H new ATOM 41 N GLU A 4 13.382 -15.697 9.506 1.00 0.00 N ATOM 42 CA GLU A 4 12.260 -16.394 8.765 1.00 0.00 C ATOM 43 C GLU A 4 12.175 -15.942 7.279 1.00 0.00 C ATOM 44 O GLU A 4 11.815 -16.743 6.434 1.00 0.00 O ATOM 45 CB GLU A 4 10.903 -16.151 9.486 1.00 0.00 C ATOM 46 CG GLU A 4 10.395 -14.705 9.300 1.00 0.00 C ATOM 47 CD GLU A 4 11.267 -13.706 10.076 1.00 0.00 C ATOM 48 OE1 GLU A 4 11.190 -13.690 11.293 1.00 0.00 O ATOM 49 OE2 GLU A 4 11.995 -12.968 9.431 1.00 0.00 O ATOM 0 H GLU A 4 13.830 -14.943 8.985 1.00 0.00 H new ATOM 0 HA GLU A 4 12.479 -17.462 8.768 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.159 -16.848 9.101 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.016 -16.361 10.550 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.399 -14.449 8.241 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.362 -14.633 9.642 1.00 0.00 H new ATOM 56 N ILE A 5 12.482 -14.671 6.967 1.00 0.00 N ATOM 57 CA ILE A 5 12.426 -14.111 5.549 1.00 0.00 C ATOM 58 C ILE A 5 10.977 -13.719 5.174 1.00 0.00 C ATOM 59 O ILE A 5 10.750 -12.621 4.688 1.00 0.00 O ATOM 60 CB ILE A 5 13.008 -15.096 4.496 1.00 0.00 C ATOM 61 CG1 ILE A 5 14.431 -15.532 4.902 1.00 0.00 C ATOM 62 CG2 ILE A 5 13.074 -14.409 3.124 1.00 0.00 C ATOM 63 CD1 ILE A 5 14.600 -17.036 4.670 1.00 0.00 C ATOM 0 H ILE A 5 12.777 -13.986 7.663 1.00 0.00 H new ATOM 0 HA ILE A 5 13.053 -13.219 5.537 1.00 0.00 H new ATOM 0 HB ILE A 5 12.360 -15.971 4.444 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.170 -14.980 4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.608 -15.295 5.951 1.00 0.00 H new ATOM 0 HG21 ILE A 5 13.482 -15.103 2.389 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.072 -14.107 2.820 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.715 -13.529 3.188 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.607 -17.338 4.959 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.872 -17.581 5.271 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.442 -17.261 3.615 1.00 0.00 H new ATOM 75 N GLN A 6 10.003 -14.598 5.392 1.00 0.00 N ATOM 76 CA GLN A 6 8.562 -14.285 5.052 1.00 0.00 C ATOM 77 C GLN A 6 8.057 -13.018 5.793 1.00 0.00 C ATOM 78 O GLN A 6 7.176 -12.344 5.299 1.00 0.00 O ATOM 79 CB GLN A 6 7.658 -15.491 5.398 1.00 0.00 C ATOM 80 CG GLN A 6 7.721 -15.833 6.905 1.00 0.00 C ATOM 81 CD GLN A 6 6.521 -15.216 7.641 1.00 0.00 C ATOM 82 OE1 GLN A 6 6.690 -14.359 8.483 1.00 0.00 O ATOM 83 NE2 GLN A 6 5.308 -15.618 7.364 1.00 0.00 N ATOM 0 H GLN A 6 10.150 -15.524 5.794 1.00 0.00 H new ATOM 0 HA GLN A 6 8.513 -14.088 3.981 1.00 0.00 H new ATOM 0 HB2 GLN A 6 6.629 -15.268 5.117 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.967 -16.358 4.814 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.722 -16.915 7.040 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.651 -15.457 7.332 1.00 0.00 H new ATOM 0 HE21 GLN A 6 5.158 -16.338 6.657 1.00 0.00 H new ATOM 0 HE22 GLN A 6 4.511 -15.211 7.855 1.00 0.00 H new ATOM 92 N LEU A 7 8.614 -12.693 6.959 1.00 0.00 N ATOM 93 CA LEU A 7 8.184 -11.470 7.734 1.00 0.00 C ATOM 94 C LEU A 7 8.297 -10.222 6.835 1.00 0.00 C ATOM 95 O LEU A 7 7.355 -9.454 6.718 1.00 0.00 O ATOM 96 CB LEU A 7 9.088 -11.310 8.971 1.00 0.00 C ATOM 97 CG LEU A 7 8.339 -10.579 10.092 1.00 0.00 C ATOM 98 CD1 LEU A 7 8.715 -11.199 11.442 1.00 0.00 C ATOM 99 CD2 LEU A 7 8.727 -9.096 10.090 1.00 0.00 C ATOM 0 H LEU A 7 9.355 -13.234 7.405 1.00 0.00 H new ATOM 0 HA LEU A 7 7.149 -11.583 8.055 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.412 -12.290 9.321 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.986 -10.754 8.703 1.00 0.00 H new ATOM 0 HG LEU A 7 7.265 -10.673 9.930 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.184 -10.681 12.241 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.440 -12.254 11.447 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.789 -11.104 11.599 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.193 -8.579 10.888 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.801 -9.001 10.251 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.463 -8.652 9.130 1.00 0.00 H new ATOM 111 N MET A 8 9.430 -10.051 6.170 1.00 0.00 N ATOM 112 CA MET A 8 9.613 -8.892 5.233 1.00 0.00 C ATOM 113 C MET A 8 8.873 -9.196 3.912 1.00 0.00 C ATOM 114 O MET A 8 8.222 -8.327 3.352 1.00 0.00 O ATOM 115 CB MET A 8 11.114 -8.679 4.959 1.00 0.00 C ATOM 116 CG MET A 8 11.360 -7.252 4.449 1.00 0.00 C ATOM 117 SD MET A 8 11.449 -7.260 2.638 1.00 0.00 S ATOM 118 CE MET A 8 10.222 -5.962 2.334 1.00 0.00 C ATOM 0 H MET A 8 10.236 -10.672 6.241 1.00 0.00 H new ATOM 0 HA MET A 8 9.205 -7.985 5.680 1.00 0.00 H new ATOM 0 HB2 MET A 8 11.686 -8.851 5.871 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.463 -9.402 4.222 1.00 0.00 H new ATOM 0 HG2 MET A 8 10.558 -6.593 4.781 1.00 0.00 H new ATOM 0 HG3 MET A 8 12.287 -6.860 4.867 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.882 -6.018 1.300 1.00 0.00 H new ATOM 0 HE2 MET A 8 9.373 -6.100 3.003 1.00 0.00 H new ATOM 0 HE3 MET A 8 10.672 -4.986 2.516 1.00 0.00 H new ATOM 128 N HIS A 9 8.962 -10.429 3.423 1.00 0.00 N ATOM 129 CA HIS A 9 8.269 -10.817 2.150 1.00 0.00 C ATOM 130 C HIS A 9 6.799 -11.207 2.455 1.00 0.00 C ATOM 131 O HIS A 9 6.410 -12.365 2.371 1.00 0.00 O ATOM 132 CB HIS A 9 9.033 -11.990 1.500 1.00 0.00 C ATOM 133 CG HIS A 9 8.708 -12.070 0.030 1.00 0.00 C ATOM 134 ND1 HIS A 9 7.803 -12.990 -0.478 1.00 0.00 N ATOM 135 CD2 HIS A 9 9.164 -11.358 -1.052 1.00 0.00 C ATOM 136 CE1 HIS A 9 7.747 -12.810 -1.810 1.00 0.00 C ATOM 137 NE2 HIS A 9 8.556 -11.826 -2.213 1.00 0.00 N ATOM 0 H HIS A 9 9.492 -11.181 3.863 1.00 0.00 H new ATOM 0 HA HIS A 9 8.259 -9.978 1.455 1.00 0.00 H new ATOM 0 HB2 HIS A 9 10.106 -11.855 1.636 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.765 -12.925 1.991 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.886 -10.556 -1.009 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.123 -13.391 -2.473 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.697 -11.490 -3.166 1.00 0.00 H new ATOM 145 N ASN A 10 5.979 -10.224 2.798 1.00 0.00 N ATOM 146 CA ASN A 10 4.528 -10.482 3.102 1.00 0.00 C ATOM 147 C ASN A 10 3.729 -9.172 2.960 1.00 0.00 C ATOM 148 O ASN A 10 2.828 -9.089 2.142 1.00 0.00 O ATOM 149 CB ASN A 10 4.367 -11.040 4.532 1.00 0.00 C ATOM 150 CG ASN A 10 3.872 -12.494 4.476 1.00 0.00 C ATOM 151 OD1 ASN A 10 2.900 -12.794 3.806 1.00 0.00 O ATOM 152 ND2 ASN A 10 4.494 -13.417 5.157 1.00 0.00 N ATOM 0 H ASN A 10 6.261 -9.247 2.879 1.00 0.00 H new ATOM 0 HA ASN A 10 4.147 -11.219 2.396 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.320 -10.991 5.060 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.661 -10.428 5.093 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.166 -14.382 5.126 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.309 -13.173 5.720 1.00 0.00 H new ATOM 159 N LEU A 11 4.063 -8.152 3.742 1.00 0.00 N ATOM 160 CA LEU A 11 3.337 -6.837 3.653 1.00 0.00 C ATOM 161 C LEU A 11 3.762 -6.105 2.365 1.00 0.00 C ATOM 162 O LEU A 11 2.920 -5.670 1.599 1.00 0.00 O ATOM 163 CB LEU A 11 3.665 -5.979 4.890 1.00 0.00 C ATOM 164 CG LEU A 11 2.590 -4.895 5.096 1.00 0.00 C ATOM 165 CD1 LEU A 11 1.252 -5.539 5.485 1.00 0.00 C ATOM 166 CD2 LEU A 11 3.035 -3.949 6.215 1.00 0.00 C ATOM 0 H LEU A 11 4.809 -8.181 4.437 1.00 0.00 H new ATOM 0 HA LEU A 11 2.262 -7.012 3.624 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.724 -6.613 5.774 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.642 -5.512 4.767 1.00 0.00 H new ATOM 0 HG LEU A 11 2.462 -4.342 4.165 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.502 -4.761 5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.929 -6.214 4.692 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.374 -6.100 6.412 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.277 -3.180 6.364 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.166 -4.514 7.138 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.979 -3.479 5.940 1.00 0.00 H new ATOM 178 N GLY A 12 5.060 -5.992 2.119 1.00 0.00 N ATOM 179 CA GLY A 12 5.557 -5.317 0.874 1.00 0.00 C ATOM 180 C GLY A 12 6.341 -6.320 0.009 1.00 0.00 C ATOM 181 O GLY A 12 7.335 -5.958 -0.595 1.00 0.00 O ATOM 0 H GLY A 12 5.793 -6.343 2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.717 -4.915 0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.196 -4.474 1.138 1.00 0.00 H new ATOM 185 N LYS A 13 5.891 -7.573 -0.061 1.00 0.00 N ATOM 186 CA LYS A 13 6.604 -8.611 -0.902 1.00 0.00 C ATOM 187 C LYS A 13 6.505 -8.243 -2.394 1.00 0.00 C ATOM 188 O LYS A 13 7.483 -8.328 -3.117 1.00 0.00 O ATOM 189 CB LYS A 13 6.025 -10.029 -0.670 1.00 0.00 C ATOM 190 CG LYS A 13 4.489 -10.062 -0.741 1.00 0.00 C ATOM 191 CD LYS A 13 4.011 -11.506 -0.557 1.00 0.00 C ATOM 192 CE LYS A 13 2.476 -11.557 -0.535 1.00 0.00 C ATOM 193 NZ LYS A 13 1.984 -11.635 0.875 1.00 0.00 N ATOM 0 H LYS A 13 5.064 -7.915 0.428 1.00 0.00 H new ATOM 0 HA LYS A 13 7.651 -8.621 -0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.434 -10.710 -1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.347 -10.394 0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.063 -9.423 0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.148 -9.672 -1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.391 -12.129 -1.367 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.409 -11.913 0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.068 -10.671 -1.022 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.125 -12.421 -1.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.949 -11.737 0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.414 -12.456 1.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.247 -10.766 1.383 1.00 0.00 H new ATOM 207 N HIS A 14 5.336 -7.816 -2.844 1.00 0.00 N ATOM 208 CA HIS A 14 5.147 -7.408 -4.280 1.00 0.00 C ATOM 209 C HIS A 14 4.535 -5.983 -4.309 1.00 0.00 C ATOM 210 O HIS A 14 3.720 -5.659 -5.161 1.00 0.00 O ATOM 211 CB HIS A 14 4.210 -8.417 -4.991 1.00 0.00 C ATOM 212 CG HIS A 14 4.645 -9.840 -4.713 1.00 0.00 C ATOM 213 ND1 HIS A 14 5.917 -10.303 -5.013 1.00 0.00 N ATOM 214 CD2 HIS A 14 3.987 -10.901 -4.141 1.00 0.00 C ATOM 215 CE1 HIS A 14 5.984 -11.590 -4.623 1.00 0.00 C ATOM 216 NE2 HIS A 14 4.835 -12.003 -4.084 1.00 0.00 N ATOM 0 H HIS A 14 4.498 -7.734 -2.268 1.00 0.00 H new ATOM 0 HA HIS A 14 6.104 -7.404 -4.802 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.185 -8.272 -4.650 1.00 0.00 H new ATOM 0 HB3 HIS A 14 4.217 -8.233 -6.065 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.966 -10.883 -3.789 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.860 -12.212 -4.733 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.624 -12.928 -3.710 1.00 0.00 H new ATOM 224 N LEU A 15 4.930 -5.135 -3.363 1.00 0.00 N ATOM 225 CA LEU A 15 4.399 -3.738 -3.279 1.00 0.00 C ATOM 226 C LEU A 15 5.547 -2.801 -2.872 1.00 0.00 C ATOM 227 O LEU A 15 6.153 -2.973 -1.822 1.00 0.00 O ATOM 228 CB LEU A 15 3.286 -3.671 -2.217 1.00 0.00 C ATOM 229 CG LEU A 15 2.080 -4.531 -2.633 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.167 -4.756 -1.423 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.293 -3.821 -3.741 1.00 0.00 C ATOM 0 H LEU A 15 5.610 -5.369 -2.640 1.00 0.00 H new ATOM 0 HA LEU A 15 3.992 -3.437 -4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.671 -4.017 -1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.970 -2.637 -2.079 1.00 0.00 H new ATOM 0 HG LEU A 15 2.437 -5.492 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.313 -5.365 -1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.723 -5.268 -0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.814 -3.795 -1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.440 -4.434 -4.032 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.939 -2.857 -3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.940 -3.666 -4.605 1.00 0.00 H new ATOM 243 N ASN A 16 5.857 -1.833 -3.706 1.00 0.00 N ATOM 244 CA ASN A 16 6.986 -0.880 -3.408 1.00 0.00 C ATOM 245 C ASN A 16 6.486 0.309 -2.549 1.00 0.00 C ATOM 246 O ASN A 16 6.424 1.435 -3.015 1.00 0.00 O ATOM 247 CB ASN A 16 7.589 -0.378 -4.738 1.00 0.00 C ATOM 248 CG ASN A 16 8.310 -1.529 -5.453 1.00 0.00 C ATOM 249 OD1 ASN A 16 9.482 -1.751 -5.235 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.656 -2.278 -6.303 1.00 0.00 N ATOM 0 H ASN A 16 5.374 -1.659 -4.588 1.00 0.00 H new ATOM 0 HA ASN A 16 7.756 -1.400 -2.838 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.801 0.021 -5.377 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.287 0.437 -4.546 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.132 -3.044 -6.779 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.670 -2.096 -6.490 1.00 0.00 H new ATOM 257 N SER A 17 6.152 0.045 -1.283 1.00 0.00 N ATOM 258 CA SER A 17 5.665 1.107 -0.312 1.00 0.00 C ATOM 259 C SER A 17 4.362 1.782 -0.805 1.00 0.00 C ATOM 260 O SER A 17 3.288 1.442 -0.336 1.00 0.00 O ATOM 261 CB SER A 17 6.767 2.155 -0.068 1.00 0.00 C ATOM 262 OG SER A 17 7.767 1.594 0.774 1.00 0.00 O ATOM 0 H SER A 17 6.200 -0.890 -0.877 1.00 0.00 H new ATOM 0 HA SER A 17 5.435 0.614 0.632 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.206 2.467 -1.016 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.342 3.046 0.395 1.00 0.00 H new ATOM 0 HG SER A 17 8.472 2.257 0.931 1.00 0.00 H new ATOM 268 N MET A 18 4.446 2.723 -1.743 1.00 0.00 N ATOM 269 CA MET A 18 3.215 3.412 -2.276 1.00 0.00 C ATOM 270 C MET A 18 2.313 2.397 -3.003 1.00 0.00 C ATOM 271 O MET A 18 1.105 2.494 -2.915 1.00 0.00 O ATOM 272 CB MET A 18 3.615 4.538 -3.243 1.00 0.00 C ATOM 273 CG MET A 18 3.890 5.827 -2.458 1.00 0.00 C ATOM 274 SD MET A 18 2.321 6.575 -1.943 1.00 0.00 S ATOM 275 CE MET A 18 1.983 7.486 -3.469 1.00 0.00 C ATOM 0 H MET A 18 5.322 3.039 -2.159 1.00 0.00 H new ATOM 0 HA MET A 18 2.665 3.841 -1.439 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.503 4.248 -3.805 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.819 4.706 -3.968 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.504 5.608 -1.584 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.453 6.527 -3.075 1.00 0.00 H new ATOM 0 HE1 MET A 18 0.908 7.514 -3.646 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.362 8.504 -3.377 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.475 6.990 -4.305 1.00 0.00 H new ATOM 285 N GLU A 19 2.879 1.405 -3.685 1.00 0.00 N ATOM 286 CA GLU A 19 2.020 0.368 -4.359 1.00 0.00 C ATOM 287 C GLU A 19 1.275 -0.449 -3.284 1.00 0.00 C ATOM 288 O GLU A 19 0.184 -0.921 -3.528 1.00 0.00 O ATOM 289 CB GLU A 19 2.866 -0.571 -5.236 1.00 0.00 C ATOM 290 CG GLU A 19 2.237 -0.686 -6.640 1.00 0.00 C ATOM 291 CD GLU A 19 0.808 -1.266 -6.561 1.00 0.00 C ATOM 292 OE1 GLU A 19 0.680 -2.477 -6.521 1.00 0.00 O ATOM 293 OE2 GLU A 19 -0.131 -0.483 -6.548 1.00 0.00 O ATOM 0 H GLU A 19 3.884 1.276 -3.799 1.00 0.00 H new ATOM 0 HA GLU A 19 1.304 0.876 -5.005 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.884 -0.190 -5.314 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.928 -1.556 -4.774 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.209 0.296 -7.111 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.858 -1.324 -7.269 1.00 0.00 H new ATOM 300 N ARG A 20 1.847 -0.588 -2.088 1.00 0.00 N ATOM 301 CA ARG A 20 1.167 -1.339 -0.985 1.00 0.00 C ATOM 302 C ARG A 20 -0.086 -0.571 -0.564 1.00 0.00 C ATOM 303 O ARG A 20 -1.182 -1.046 -0.756 1.00 0.00 O ATOM 304 CB ARG A 20 2.137 -1.514 0.198 1.00 0.00 C ATOM 305 CG ARG A 20 1.540 -2.450 1.267 1.00 0.00 C ATOM 306 CD ARG A 20 1.601 -1.786 2.657 1.00 0.00 C ATOM 307 NE ARG A 20 2.953 -1.169 2.889 1.00 0.00 N ATOM 308 CZ ARG A 20 3.914 -1.851 3.462 1.00 0.00 C ATOM 309 NH1 ARG A 20 4.481 -2.849 2.827 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.315 -1.520 4.665 1.00 0.00 N ATOM 0 H ARG A 20 2.760 -0.206 -1.842 1.00 0.00 H new ATOM 0 HA ARG A 20 0.872 -2.331 -1.327 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.083 -1.921 -0.160 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.355 -0.542 0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.506 -2.687 1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.089 -3.392 1.282 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.828 -1.022 2.735 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.396 -2.527 3.430 1.00 0.00 H new ATOM 0 HE ARG A 20 3.124 -0.207 2.596 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.174 -3.095 1.886 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.229 -3.379 3.274 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.879 -0.735 5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.063 -2.047 5.116 1.00 0.00 H new ATOM 324 N VAL A 21 0.084 0.622 -0.041 1.00 0.00 N ATOM 325 CA VAL A 21 -1.085 1.488 0.366 1.00 0.00 C ATOM 326 C VAL A 21 -2.078 1.641 -0.829 1.00 0.00 C ATOM 327 O VAL A 21 -3.283 1.619 -0.632 1.00 0.00 O ATOM 328 CB VAL A 21 -0.534 2.867 0.811 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.311 3.481 -0.308 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.684 3.817 1.177 1.00 0.00 C ATOM 0 H VAL A 21 0.997 1.044 0.126 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.630 1.030 1.192 1.00 0.00 H new ATOM 0 HB VAL A 21 0.090 2.720 1.692 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.693 4.449 0.014 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.146 2.819 -0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.304 3.612 -1.198 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.276 4.779 1.487 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.329 3.958 0.310 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.264 3.389 1.995 1.00 0.00 H new ATOM 340 N GLU A 22 -1.569 1.758 -2.057 1.00 0.00 N ATOM 341 CA GLU A 22 -2.456 1.872 -3.268 1.00 0.00 C ATOM 342 C GLU A 22 -3.202 0.543 -3.470 1.00 0.00 C ATOM 343 O GLU A 22 -4.372 0.552 -3.764 1.00 0.00 O ATOM 344 CB GLU A 22 -1.612 2.191 -4.516 1.00 0.00 C ATOM 345 CG GLU A 22 -2.472 2.920 -5.565 1.00 0.00 C ATOM 346 CD GLU A 22 -2.968 1.927 -6.623 1.00 0.00 C ATOM 347 OE1 GLU A 22 -2.223 1.646 -7.545 1.00 0.00 O ATOM 348 OE2 GLU A 22 -4.088 1.467 -6.494 1.00 0.00 O ATOM 0 H GLU A 22 -0.570 1.778 -2.261 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.173 2.679 -3.117 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.759 2.811 -4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.212 1.270 -4.939 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.321 3.401 -5.080 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.889 3.708 -6.040 1.00 0.00 H new ATOM 355 N TRP A 23 -2.532 -0.592 -3.279 1.00 0.00 N ATOM 356 CA TRP A 23 -3.193 -1.943 -3.417 1.00 0.00 C ATOM 357 C TRP A 23 -4.431 -2.011 -2.486 1.00 0.00 C ATOM 358 O TRP A 23 -5.458 -2.540 -2.874 1.00 0.00 O ATOM 359 CB TRP A 23 -2.158 -3.056 -3.058 1.00 0.00 C ATOM 360 CG TRP A 23 -2.824 -4.298 -2.518 1.00 0.00 C ATOM 361 CD1 TRP A 23 -3.671 -5.078 -3.207 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.740 -4.878 -1.191 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.092 -6.119 -2.407 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.549 -6.037 -1.148 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.042 -4.523 -0.037 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.661 -6.809 0.006 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -2.158 -5.287 1.125 1.00 0.00 C ATOM 368 CH2 TRP A 23 -2.965 -6.429 1.151 1.00 0.00 C ATOM 0 H TRP A 23 -1.544 -0.632 -3.031 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.529 -2.096 -4.443 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.579 -3.312 -3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.455 -2.672 -2.319 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.976 -4.915 -4.230 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.727 -6.857 -2.712 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.407 -3.650 -0.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.281 -7.693 0.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.619 -4.993 2.014 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.048 -7.014 2.055 1.00 0.00 H new ATOM 379 N LEU A 24 -4.335 -1.469 -1.278 1.00 0.00 N ATOM 380 CA LEU A 24 -5.502 -1.486 -0.327 1.00 0.00 C ATOM 381 C LEU A 24 -6.614 -0.584 -0.901 1.00 0.00 C ATOM 382 O LEU A 24 -7.760 -0.988 -0.991 1.00 0.00 O ATOM 383 CB LEU A 24 -5.079 -0.954 1.061 1.00 0.00 C ATOM 384 CG LEU A 24 -4.241 -1.994 1.841 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.797 -3.421 1.647 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.798 -1.949 1.356 1.00 0.00 C ATOM 0 H LEU A 24 -3.495 -1.017 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.859 -2.509 -0.212 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.501 -0.038 0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.967 -0.696 1.638 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.292 -1.745 2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.186 -4.129 2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.825 -3.463 2.008 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.773 -3.680 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.207 -2.682 1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.765 -2.180 0.291 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.389 -0.953 1.524 1.00 0.00 H new ATOM 398 N ARG A 25 -6.251 0.625 -1.328 1.00 0.00 N ATOM 399 CA ARG A 25 -7.233 1.583 -1.958 1.00 0.00 C ATOM 400 C ARG A 25 -7.818 0.928 -3.239 1.00 0.00 C ATOM 401 O ARG A 25 -9.007 1.012 -3.495 1.00 0.00 O ATOM 402 CB ARG A 25 -6.478 2.893 -2.294 1.00 0.00 C ATOM 403 CG ARG A 25 -7.317 3.823 -3.189 1.00 0.00 C ATOM 404 CD ARG A 25 -6.490 4.256 -4.407 1.00 0.00 C ATOM 405 NE ARG A 25 -6.285 3.089 -5.321 1.00 0.00 N ATOM 406 CZ ARG A 25 -6.953 3.002 -6.443 1.00 0.00 C ATOM 407 NH1 ARG A 25 -8.206 2.621 -6.431 1.00 0.00 N ATOM 408 NH2 ARG A 25 -6.360 3.285 -7.576 1.00 0.00 N ATOM 0 H ARG A 25 -5.299 0.986 -1.262 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.057 1.811 -1.282 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.221 3.412 -1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.541 2.654 -2.796 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.222 3.310 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.634 4.699 -2.623 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.000 5.060 -4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.527 4.649 -4.083 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.621 2.357 -5.068 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.661 2.392 -5.547 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.727 2.553 -7.305 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.381 3.572 -7.582 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.877 3.218 -8.453 1.00 0.00 H new ATOM 422 N LYS A 26 -6.977 0.253 -4.010 1.00 0.00 N ATOM 423 CA LYS A 26 -7.415 -0.466 -5.255 1.00 0.00 C ATOM 424 C LYS A 26 -8.389 -1.587 -4.862 1.00 0.00 C ATOM 425 O LYS A 26 -9.381 -1.789 -5.518 1.00 0.00 O ATOM 426 CB LYS A 26 -6.180 -1.087 -5.935 1.00 0.00 C ATOM 427 CG LYS A 26 -6.257 -0.927 -7.456 1.00 0.00 C ATOM 428 CD LYS A 26 -5.237 -1.869 -8.122 1.00 0.00 C ATOM 429 CE LYS A 26 -3.885 -1.155 -8.316 1.00 0.00 C ATOM 430 NZ LYS A 26 -3.010 -1.357 -7.116 1.00 0.00 N ATOM 0 H LYS A 26 -5.979 0.173 -3.816 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.903 0.229 -5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.275 -0.610 -5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.112 -2.144 -5.679 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.263 -1.157 -7.806 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.050 0.106 -7.735 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.100 -2.758 -7.507 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.619 -2.204 -9.086 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.387 -1.541 -9.206 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.049 -0.090 -8.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.021 -1.163 -7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.305 -0.709 -6.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.096 -2.339 -6.785 1.00 0.00 H new ATOM 444 N LYS A 27 -8.096 -2.298 -3.776 1.00 0.00 N ATOM 445 CA LYS A 27 -8.980 -3.409 -3.282 1.00 0.00 C ATOM 446 C LYS A 27 -10.400 -2.878 -2.998 1.00 0.00 C ATOM 447 O LYS A 27 -11.377 -3.505 -3.369 1.00 0.00 O ATOM 448 CB LYS A 27 -8.360 -4.002 -2.002 1.00 0.00 C ATOM 449 CG LYS A 27 -8.945 -5.389 -1.683 1.00 0.00 C ATOM 450 CD LYS A 27 -8.824 -6.350 -2.888 1.00 0.00 C ATOM 451 CE LYS A 27 -7.346 -6.613 -3.229 1.00 0.00 C ATOM 452 NZ LYS A 27 -6.896 -5.722 -4.351 1.00 0.00 N ATOM 0 H LYS A 27 -7.263 -2.144 -3.208 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.057 -4.185 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.280 -4.080 -2.122 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.539 -3.329 -1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.426 -5.815 -0.824 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.993 -5.286 -1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.323 -7.292 -2.660 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.331 -5.922 -3.753 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.727 -6.439 -2.349 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.212 -7.657 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.153 -6.201 -4.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.703 -5.512 -4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.521 -4.834 -3.960 1.00 0.00 H new ATOM 466 N LEU A 28 -10.512 -1.713 -2.377 1.00 0.00 N ATOM 467 CA LEU A 28 -11.863 -1.105 -2.106 1.00 0.00 C ATOM 468 C LEU A 28 -12.469 -0.642 -3.444 1.00 0.00 C ATOM 469 O LEU A 28 -13.644 -0.844 -3.704 1.00 0.00 O ATOM 470 CB LEU A 28 -11.714 0.109 -1.165 1.00 0.00 C ATOM 471 CG LEU A 28 -11.836 -0.297 0.317 1.00 0.00 C ATOM 472 CD1 LEU A 28 -13.222 -0.895 0.599 1.00 0.00 C ATOM 473 CD2 LEU A 28 -10.749 -1.317 0.691 1.00 0.00 C ATOM 0 H LEU A 28 -9.721 -1.159 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.511 -1.843 -1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.747 0.583 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.478 0.849 -1.403 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.704 0.599 0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -13.290 -1.176 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.990 -0.156 0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -13.371 -1.778 -0.023 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.853 -1.591 1.741 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.857 -2.207 0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.765 -0.877 0.526 1.00 0.00 H new ATOM 485 N GLN A 29 -11.652 -0.045 -4.300 1.00 0.00 N ATOM 486 CA GLN A 29 -12.122 0.426 -5.646 1.00 0.00 C ATOM 487 C GLN A 29 -11.877 -0.680 -6.721 1.00 0.00 C ATOM 488 O GLN A 29 -11.587 -0.380 -7.869 1.00 0.00 O ATOM 489 CB GLN A 29 -11.338 1.704 -6.005 1.00 0.00 C ATOM 490 CG GLN A 29 -12.196 2.642 -6.866 1.00 0.00 C ATOM 491 CD GLN A 29 -11.675 2.654 -8.311 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.584 3.124 -8.570 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.409 2.153 -9.269 1.00 0.00 N ATOM 0 H GLN A 29 -10.666 0.135 -4.113 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.191 0.637 -5.619 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.032 2.217 -5.093 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.428 1.439 -6.543 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.236 2.315 -6.849 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.172 3.651 -6.454 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.325 1.758 -9.056 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.066 2.157 -10.230 1.00 0.00 H new ATOM 502 N ASP A 30 -11.990 -1.954 -6.354 1.00 0.00 N ATOM 503 CA ASP A 30 -11.758 -3.070 -7.337 1.00 0.00 C ATOM 504 C ASP A 30 -13.098 -3.510 -7.944 1.00 0.00 C ATOM 505 O ASP A 30 -13.232 -3.581 -9.154 1.00 0.00 O ATOM 506 CB ASP A 30 -11.092 -4.270 -6.621 1.00 0.00 C ATOM 507 CG ASP A 30 -9.700 -4.552 -7.213 1.00 0.00 C ATOM 508 OD1 ASP A 30 -9.626 -4.886 -8.386 1.00 0.00 O ATOM 509 OD2 ASP A 30 -8.730 -4.450 -6.477 1.00 0.00 O ATOM 0 H ASP A 30 -12.234 -2.260 -5.412 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.100 -2.717 -8.131 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.004 -4.060 -5.555 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.721 -5.154 -6.721 1.00 0.00 H new ATOM 514 N VAL A 31 -14.090 -3.802 -7.109 1.00 0.00 N ATOM 515 CA VAL A 31 -15.438 -4.238 -7.623 1.00 0.00 C ATOM 516 C VAL A 31 -16.537 -3.614 -6.737 1.00 0.00 C ATOM 517 O VAL A 31 -17.309 -4.305 -6.083 1.00 0.00 O ATOM 518 CB VAL A 31 -15.548 -5.789 -7.628 1.00 0.00 C ATOM 519 CG1 VAL A 31 -16.786 -6.215 -8.430 1.00 0.00 C ATOM 520 CG2 VAL A 31 -14.308 -6.424 -8.279 1.00 0.00 C ATOM 0 H VAL A 31 -14.017 -3.755 -6.093 1.00 0.00 H new ATOM 0 HA VAL A 31 -15.564 -3.896 -8.650 1.00 0.00 H new ATOM 0 HB VAL A 31 -15.626 -6.126 -6.594 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -16.861 -7.302 -8.432 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -17.680 -5.790 -7.973 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -16.697 -5.855 -9.455 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -14.408 -7.509 -8.271 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -14.219 -6.076 -9.308 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.417 -6.138 -7.720 1.00 0.00 H new ATOM 530 N HIS A 32 -16.621 -2.298 -6.741 1.00 0.00 N ATOM 531 CA HIS A 32 -17.680 -1.575 -5.945 1.00 0.00 C ATOM 532 C HIS A 32 -18.963 -1.508 -6.810 1.00 0.00 C ATOM 533 O HIS A 32 -19.414 -0.443 -7.192 1.00 0.00 O ATOM 534 CB HIS A 32 -17.189 -0.153 -5.529 1.00 0.00 C ATOM 535 CG HIS A 32 -16.616 0.624 -6.704 1.00 0.00 C ATOM 536 ND1 HIS A 32 -17.398 1.425 -7.523 1.00 0.00 N ATOM 537 CD2 HIS A 32 -15.339 0.734 -7.192 1.00 0.00 C ATOM 538 CE1 HIS A 32 -16.591 1.975 -8.445 1.00 0.00 C ATOM 539 NE2 HIS A 32 -15.326 1.588 -8.290 1.00 0.00 N ATOM 0 H HIS A 32 -15.996 -1.687 -7.266 1.00 0.00 H new ATOM 0 HA HIS A 32 -17.892 -2.111 -5.020 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -18.020 0.405 -5.098 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -16.430 -0.245 -4.752 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -18.404 1.570 -7.440 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.473 0.233 -6.785 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -16.927 2.650 -9.219 1.00 0.00 H new ATOM 547 N ASN A 33 -19.523 -2.675 -7.143 1.00 0.00 N ATOM 548 CA ASN A 33 -20.753 -2.794 -8.019 1.00 0.00 C ATOM 549 C ASN A 33 -20.355 -2.579 -9.494 1.00 0.00 C ATOM 550 O ASN A 33 -20.569 -3.450 -10.319 1.00 0.00 O ATOM 551 CB ASN A 33 -21.870 -1.795 -7.626 1.00 0.00 C ATOM 552 CG ASN A 33 -22.307 -2.034 -6.175 1.00 0.00 C ATOM 553 OD1 ASN A 33 -23.056 -2.948 -5.898 1.00 0.00 O ATOM 554 ND2 ASN A 33 -21.871 -1.245 -5.229 1.00 0.00 N ATOM 0 H ASN A 33 -19.159 -3.575 -6.829 1.00 0.00 H new ATOM 0 HA ASN A 33 -21.158 -3.796 -7.875 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -21.511 -0.772 -7.742 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -22.723 -1.911 -8.294 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -22.160 -1.399 -4.263 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -21.241 -0.475 -5.457 1.00 0.00 H new ATOM 561 N PHE A 34 -19.779 -1.421 -9.822 1.00 0.00 N ATOM 562 CA PHE A 34 -19.343 -1.080 -11.231 1.00 0.00 C ATOM 563 C PHE A 34 -20.532 -1.013 -12.239 1.00 0.00 C ATOM 564 O PHE A 34 -20.310 -0.796 -13.419 1.00 0.00 O ATOM 565 CB PHE A 34 -18.281 -2.092 -11.707 1.00 0.00 C ATOM 566 CG PHE A 34 -16.900 -1.553 -11.397 1.00 0.00 C ATOM 567 CD1 PHE A 34 -16.342 -1.745 -10.128 1.00 0.00 C ATOM 568 CD2 PHE A 34 -16.181 -0.858 -12.377 1.00 0.00 C ATOM 569 CE1 PHE A 34 -15.067 -1.244 -9.841 1.00 0.00 C ATOM 570 CE2 PHE A 34 -14.907 -0.357 -12.089 1.00 0.00 C ATOM 571 CZ PHE A 34 -14.350 -0.552 -10.820 1.00 0.00 C ATOM 0 H PHE A 34 -19.591 -0.681 -9.146 1.00 0.00 H new ATOM 0 HA PHE A 34 -18.912 -0.079 -11.202 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -18.429 -3.052 -11.212 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -18.383 -2.267 -12.778 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -16.895 -2.280 -9.370 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -16.611 -0.708 -13.357 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -14.637 -1.393 -8.861 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -14.354 0.180 -12.845 1.00 0.00 H new ATOM 0 HZ PHE A 34 -13.366 -0.167 -10.598 1.00 0.00 H new ATOM 581 N VAL A 35 -21.780 -1.166 -11.789 1.00 0.00 N ATOM 582 CA VAL A 35 -22.978 -1.096 -12.712 1.00 0.00 C ATOM 583 C VAL A 35 -24.242 -0.738 -11.880 1.00 0.00 C ATOM 584 O VAL A 35 -25.301 -1.331 -12.049 1.00 0.00 O ATOM 585 CB VAL A 35 -23.198 -2.454 -13.449 1.00 0.00 C ATOM 586 CG1 VAL A 35 -22.258 -2.572 -14.652 1.00 0.00 C ATOM 587 CG2 VAL A 35 -22.958 -3.642 -12.499 1.00 0.00 C ATOM 0 H VAL A 35 -22.014 -1.338 -10.811 1.00 0.00 H new ATOM 0 HA VAL A 35 -22.796 -0.328 -13.464 1.00 0.00 H new ATOM 0 HB VAL A 35 -24.232 -2.479 -13.794 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -22.426 -3.525 -15.153 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -22.454 -1.757 -15.348 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -21.224 -2.518 -14.312 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -23.118 -4.576 -13.037 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -21.934 -3.609 -12.126 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -23.652 -3.583 -11.660 1.00 0.00 H new ATOM 597 N ALA A 36 -24.128 0.222 -10.975 1.00 0.00 N ATOM 598 CA ALA A 36 -25.291 0.617 -10.117 1.00 0.00 C ATOM 599 C ALA A 36 -25.347 2.155 -9.985 1.00 0.00 C ATOM 600 O ALA A 36 -24.971 2.715 -8.966 1.00 0.00 O ATOM 601 CB ALA A 36 -25.137 -0.043 -8.738 1.00 0.00 C ATOM 0 H ALA A 36 -23.271 0.747 -10.799 1.00 0.00 H new ATOM 0 HA ALA A 36 -26.223 0.281 -10.572 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -25.978 0.238 -8.104 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -25.115 -1.127 -8.854 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -24.208 0.291 -8.276 1.00 0.00 H new ATOM 607 N LEU A 37 -25.828 2.825 -11.031 1.00 0.00 N ATOM 608 CA LEU A 37 -25.955 4.334 -11.057 1.00 0.00 C ATOM 609 C LEU A 37 -24.562 5.006 -10.953 1.00 0.00 C ATOM 610 O LEU A 37 -23.986 5.372 -11.964 1.00 0.00 O ATOM 611 CB LEU A 37 -26.895 4.822 -9.927 1.00 0.00 C ATOM 612 CG LEU A 37 -28.351 4.442 -10.251 1.00 0.00 C ATOM 613 CD1 LEU A 37 -28.739 3.170 -9.488 1.00 0.00 C ATOM 614 CD2 LEU A 37 -29.281 5.586 -9.834 1.00 0.00 C ATOM 0 H LEU A 37 -26.145 2.371 -11.888 1.00 0.00 H new ATOM 0 HA LEU A 37 -26.395 4.624 -12.011 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -26.597 4.377 -8.978 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -26.809 5.903 -9.813 1.00 0.00 H new ATOM 0 HG LEU A 37 -28.445 4.263 -11.322 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -29.771 2.906 -9.721 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -28.080 2.353 -9.783 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -28.643 3.345 -8.416 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -30.312 5.318 -10.063 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -29.181 5.764 -8.763 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -29.012 6.491 -10.379 1.00 0.00 H new ATOM 626 N GLY A 38 -24.021 5.166 -9.750 1.00 0.00 N ATOM 627 CA GLY A 38 -22.672 5.804 -9.573 1.00 0.00 C ATOM 628 C GLY A 38 -21.622 4.732 -9.239 1.00 0.00 C ATOM 629 O GLY A 38 -20.557 4.711 -9.833 1.00 0.00 O ATOM 0 H GLY A 38 -24.468 4.876 -8.880 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -22.388 6.331 -10.484 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.713 6.545 -8.775 1.00 0.00 H new ATOM 633 N ALA A 39 -21.915 3.850 -8.291 1.00 0.00 N ATOM 634 CA ALA A 39 -20.940 2.773 -7.902 1.00 0.00 C ATOM 635 C ALA A 39 -20.837 1.720 -9.026 1.00 0.00 C ATOM 636 O ALA A 39 -21.839 1.098 -9.352 1.00 0.00 O ATOM 637 CB ALA A 39 -21.394 2.108 -6.591 1.00 0.00 C ATOM 638 OXT ALA A 39 -19.748 1.562 -9.547 1.00 0.00 O ATOM 0 H ALA A 39 -22.793 3.836 -7.772 1.00 0.00 H new ATOM 0 HA ALA A 39 -19.957 3.220 -7.751 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -20.684 1.329 -6.314 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -21.439 2.856 -5.800 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -22.381 1.667 -6.729 1.00 0.00 H new TER 644 ALA A 39