USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 481 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 1 MET CE :methyl -113:sc= -4.34 (180deg=-7.05!) USER MOD Set 1.2: A 45 HIS : no HE2:sc= -2.87 K(o=-7.2,f=-8.4!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 127:sc= 1.27 (180deg=-0.0169) USER MOD Set 2.2: A 31 SER OG : rot 180:sc= 1.1 USER MOD Set 3.1: A 24 LYS NZ :NH3+ -142:sc= 0.101 (180deg=0) USER MOD Set 3.2: A 27 GLN : amide:sc= -2.24! C(o=-2.1!,f=-2!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00363 USER MOD Single : A 16 THR OG1 : rot -170:sc= 0.0989 USER MOD Single : A 18 SER OG : rot 180:sc= -1.56! USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.0141 K(o=-0.014,f=-1.1) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.006) USER MOD Single : A 34 THR OG1 : rot 140:sc= -1.05 USER MOD Single : A 37 LYS NZ :NH3+ 156:sc= -0.0684 (180deg=-0.472) USER MOD Single : A 39 MET CE :methyl -146:sc= -4.38! (180deg=-8.15!) USER MOD Single : A 46 ASN : amide:sc= -0.0784 X(o=-0.078,f=-0.095) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.721 USER MOD Single : A 48 HIS : no HE2:sc= 0.296 K(o=0.3,f=-2) USER MOD Single : A 50 ASN : amide:sc= -0.183 X(o=-0.18,f=-0.18) USER MOD Single : A 59 GLN : amide:sc= -0.0932 X(o=-0.093,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.543 12.350 2.584 1.00 0.00 N ATOM 2 CA MET A 1 -1.273 11.583 2.738 1.00 0.00 C ATOM 3 C MET A 1 -1.006 10.781 1.453 1.00 0.00 C ATOM 4 O MET A 1 -1.140 9.570 1.426 1.00 0.00 O ATOM 5 CB MET A 1 -1.362 10.672 3.972 1.00 0.00 C ATOM 6 CG MET A 1 -0.875 11.425 5.213 1.00 0.00 C ATOM 7 SD MET A 1 0.894 11.790 5.079 1.00 0.00 S ATOM 8 CE MET A 1 1.526 10.094 5.105 1.00 0.00 C ATOM 0 H1 MET A 1 -2.727 12.894 3.451 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.459 13.002 1.778 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.329 11.690 2.416 1.00 0.00 H new ATOM 0 HA MET A 1 -0.437 12.265 2.892 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.390 10.341 4.117 1.00 0.00 H new ATOM 0 HB3 MET A 1 -0.758 9.778 3.819 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.436 12.352 5.327 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.063 10.828 6.105 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.092 9.931 6.022 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.691 9.394 5.064 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.176 9.935 4.245 1.00 0.00 H new ATOM 20 N LYS A 2 -0.635 11.476 0.398 1.00 0.00 N ATOM 21 CA LYS A 2 -0.340 10.853 -0.937 1.00 0.00 C ATOM 22 C LYS A 2 0.651 9.680 -0.858 1.00 0.00 C ATOM 23 O LYS A 2 1.304 9.456 0.145 1.00 0.00 O ATOM 24 CB LYS A 2 0.223 11.910 -1.898 1.00 0.00 C ATOM 25 CG LYS A 2 -0.893 12.849 -2.370 1.00 0.00 C ATOM 26 CD LYS A 2 -0.591 14.292 -1.946 1.00 0.00 C ATOM 27 CE LYS A 2 -0.289 15.159 -3.175 1.00 0.00 C ATOM 28 NZ LYS A 2 1.179 15.173 -3.451 1.00 0.00 N ATOM 0 H LYS A 2 -0.521 12.490 0.410 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.288 10.457 -1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.004 12.484 -1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.684 11.422 -2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.989 12.794 -3.454 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.847 12.531 -1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.442 14.704 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.260 14.307 -1.265 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.825 14.773 -4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.644 16.176 -3.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.370 15.764 -4.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.683 15.562 -2.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.508 14.203 -3.631 1.00 0.00 H new ATOM 42 N LEU A 3 0.757 8.937 -1.936 1.00 0.00 N ATOM 43 CA LEU A 3 1.682 7.760 -2.020 1.00 0.00 C ATOM 44 C LEU A 3 3.114 8.175 -1.650 1.00 0.00 C ATOM 45 O LEU A 3 3.781 7.469 -0.915 1.00 0.00 O ATOM 46 CB LEU A 3 1.675 7.223 -3.457 1.00 0.00 C ATOM 47 CG LEU A 3 1.431 5.714 -3.482 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.366 5.251 -4.937 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.573 4.977 -2.776 1.00 0.00 C ATOM 0 H LEU A 3 0.222 9.104 -2.788 1.00 0.00 H new ATOM 0 HA LEU A 3 1.344 6.993 -1.324 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.900 7.729 -4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.627 7.448 -3.937 1.00 0.00 H new ATOM 0 HG LEU A 3 0.496 5.494 -2.967 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.192 4.175 -4.969 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.551 5.766 -5.447 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.308 5.481 -5.435 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.385 3.904 -2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.514 5.193 -3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.635 5.309 -1.740 1.00 0.00 H new ATOM 61 N ASP A 4 3.548 9.306 -2.164 1.00 0.00 N ATOM 62 CA ASP A 4 4.914 9.870 -1.914 1.00 0.00 C ATOM 63 C ASP A 4 5.229 9.919 -0.412 1.00 0.00 C ATOM 64 O ASP A 4 6.155 9.259 0.027 1.00 0.00 O ATOM 65 CB ASP A 4 4.977 11.276 -2.526 1.00 0.00 C ATOM 66 CG ASP A 4 6.408 11.820 -2.527 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.150 11.476 -3.432 1.00 0.00 O ATOM 68 OD2 ASP A 4 6.742 12.577 -1.629 1.00 0.00 O ATOM 0 H ASP A 4 2.978 9.888 -2.778 1.00 0.00 H new ATOM 0 HA ASP A 4 5.662 9.227 -2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.596 11.248 -3.547 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.330 11.949 -1.963 1.00 0.00 H new ATOM 73 N GLU A 5 4.484 10.680 0.359 1.00 0.00 N ATOM 74 CA GLU A 5 4.707 10.796 1.829 1.00 0.00 C ATOM 75 C GLU A 5 4.613 9.441 2.541 1.00 0.00 C ATOM 76 O GLU A 5 5.428 9.144 3.396 1.00 0.00 O ATOM 77 CB GLU A 5 3.742 11.817 2.424 1.00 0.00 C ATOM 78 CG GLU A 5 2.306 11.710 1.909 1.00 0.00 C ATOM 79 CD GLU A 5 1.807 13.093 1.467 1.00 0.00 C ATOM 80 OE1 GLU A 5 2.098 13.481 0.346 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.140 13.754 2.245 1.00 0.00 O ATOM 0 H GLU A 5 3.706 11.242 0.012 1.00 0.00 H new ATOM 0 HA GLU A 5 5.726 11.149 1.988 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.735 11.702 3.508 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.117 12.818 2.212 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.261 11.013 1.072 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.658 11.312 2.690 1.00 0.00 H new ATOM 88 N ILE A 6 3.645 8.628 2.187 1.00 0.00 N ATOM 89 CA ILE A 6 3.465 7.272 2.806 1.00 0.00 C ATOM 90 C ILE A 6 4.705 6.400 2.522 1.00 0.00 C ATOM 91 O ILE A 6 5.007 5.502 3.291 1.00 0.00 O ATOM 92 CB ILE A 6 2.168 6.660 2.245 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.005 7.512 2.772 1.00 0.00 C ATOM 94 CG2 ILE A 6 2.000 5.200 2.685 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.339 6.795 2.641 1.00 0.00 C ATOM 0 H ILE A 6 2.952 8.854 1.474 1.00 0.00 H new ATOM 0 HA ILE A 6 3.373 7.339 3.890 1.00 0.00 H new ATOM 0 HB ILE A 6 2.195 6.659 1.155 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.183 7.760 3.819 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.968 8.453 2.224 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.075 4.800 2.271 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.843 4.612 2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.962 5.150 3.773 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.132 7.436 3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.531 6.571 1.592 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.313 5.867 3.211 1.00 0.00 H new ATOM 107 N ALA A 7 5.415 6.666 1.444 1.00 0.00 N ATOM 108 CA ALA A 7 6.638 5.884 1.090 1.00 0.00 C ATOM 109 C ALA A 7 7.803 6.394 1.949 1.00 0.00 C ATOM 110 O ALA A 7 8.510 5.600 2.541 1.00 0.00 O ATOM 111 CB ALA A 7 6.966 6.070 -0.395 1.00 0.00 C ATOM 0 H ALA A 7 5.188 7.410 0.784 1.00 0.00 H new ATOM 0 HA ALA A 7 6.470 4.823 1.277 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.859 5.497 -0.645 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.129 5.720 -0.999 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.144 7.126 -0.599 1.00 0.00 H new ATOM 117 N ARG A 8 7.988 7.697 2.008 1.00 0.00 N ATOM 118 CA ARG A 8 9.091 8.316 2.815 1.00 0.00 C ATOM 119 C ARG A 8 8.846 8.125 4.323 1.00 0.00 C ATOM 120 O ARG A 8 9.780 7.873 5.064 1.00 0.00 O ATOM 121 CB ARG A 8 9.243 9.811 2.465 1.00 0.00 C ATOM 122 CG ARG A 8 8.031 10.635 2.920 1.00 0.00 C ATOM 123 CD ARG A 8 8.265 12.135 2.703 1.00 0.00 C ATOM 124 NE ARG A 8 7.192 12.913 3.395 1.00 0.00 N ATOM 125 CZ ARG A 8 7.216 14.224 3.413 1.00 0.00 C ATOM 126 NH1 ARG A 8 6.625 14.901 2.462 1.00 0.00 N ATOM 127 NH2 ARG A 8 7.830 14.846 4.387 1.00 0.00 N ATOM 0 H ARG A 8 7.403 8.373 1.516 1.00 0.00 H new ATOM 0 HA ARG A 8 10.023 7.810 2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.145 10.203 2.935 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.372 9.920 1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.146 10.319 2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.834 10.444 3.975 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.243 12.421 3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.265 12.363 1.637 1.00 0.00 H new ATOM 0 HE ARG A 8 6.431 12.417 3.859 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.146 14.409 1.708 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.643 15.921 2.475 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.286 14.311 5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.852 15.866 4.407 1.00 0.00 H new ATOM 141 N LEU A 9 7.611 8.244 4.766 1.00 0.00 N ATOM 142 CA LEU A 9 7.241 8.080 6.202 1.00 0.00 C ATOM 143 C LEU A 9 7.372 6.607 6.604 1.00 0.00 C ATOM 144 O LEU A 9 7.829 6.317 7.695 1.00 0.00 O ATOM 145 CB LEU A 9 5.797 8.560 6.397 1.00 0.00 C ATOM 146 CG LEU A 9 5.789 10.007 6.899 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.393 10.613 6.739 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.184 10.029 8.376 1.00 0.00 C ATOM 0 H LEU A 9 6.819 8.457 4.160 1.00 0.00 H new ATOM 0 HA LEU A 9 7.908 8.670 6.831 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.252 8.490 5.456 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.284 7.916 7.111 1.00 0.00 H new ATOM 0 HG LEU A 9 6.499 10.592 6.315 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.399 11.642 7.099 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.109 10.599 5.687 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.675 10.031 7.317 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.180 11.057 8.738 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.472 9.438 8.952 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.182 9.607 8.492 1.00 0.00 H new ATOM 160 N ALA A 10 6.982 5.696 5.738 1.00 0.00 N ATOM 161 CA ALA A 10 7.079 4.236 6.042 1.00 0.00 C ATOM 162 C ALA A 10 8.534 3.781 5.874 1.00 0.00 C ATOM 163 O ALA A 10 9.068 3.099 6.731 1.00 0.00 O ATOM 164 CB ALA A 10 6.199 3.441 5.079 1.00 0.00 C ATOM 0 H ALA A 10 6.595 5.911 4.819 1.00 0.00 H new ATOM 0 HA ALA A 10 6.745 4.063 7.065 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.276 2.378 5.308 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.162 3.761 5.185 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.530 3.616 4.055 1.00 0.00 H new ATOM 170 N GLY A 11 9.153 4.166 4.779 1.00 0.00 N ATOM 171 CA GLY A 11 10.570 3.801 4.485 1.00 0.00 C ATOM 172 C GLY A 11 10.721 2.967 3.207 1.00 0.00 C ATOM 173 O GLY A 11 11.507 2.034 3.192 1.00 0.00 O ATOM 0 H GLY A 11 8.714 4.737 4.057 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.162 4.711 4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.978 3.242 5.327 1.00 0.00 H new ATOM 177 N VAL A 12 10.000 3.292 2.159 1.00 0.00 N ATOM 178 CA VAL A 12 10.089 2.541 0.859 1.00 0.00 C ATOM 179 C VAL A 12 10.040 3.521 -0.328 1.00 0.00 C ATOM 180 O VAL A 12 10.429 4.669 -0.186 1.00 0.00 O ATOM 181 CB VAL A 12 9.011 1.441 0.738 1.00 0.00 C ATOM 182 CG1 VAL A 12 8.977 0.557 1.978 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.596 1.992 0.520 1.00 0.00 C ATOM 0 H VAL A 12 9.336 4.066 2.148 1.00 0.00 H new ATOM 0 HA VAL A 12 11.049 2.025 0.840 1.00 0.00 H new ATOM 0 HB VAL A 12 9.300 0.866 -0.141 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.208 -0.206 1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.947 0.077 2.110 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.752 1.166 2.853 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.891 1.164 0.444 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.320 2.628 1.361 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.571 2.576 -0.400 1.00 0.00 H new ATOM 193 N SER A 13 9.575 3.095 -1.483 1.00 0.00 N ATOM 194 CA SER A 13 9.488 3.977 -2.687 1.00 0.00 C ATOM 195 C SER A 13 8.018 4.224 -3.050 1.00 0.00 C ATOM 196 O SER A 13 7.116 3.586 -2.525 1.00 0.00 O ATOM 197 CB SER A 13 10.177 3.293 -3.873 1.00 0.00 C ATOM 198 OG SER A 13 11.560 3.120 -3.592 1.00 0.00 O ATOM 0 H SER A 13 9.244 2.143 -1.641 1.00 0.00 H new ATOM 0 HA SER A 13 9.976 4.926 -2.465 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.712 2.326 -4.067 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.052 3.894 -4.774 1.00 0.00 H new ATOM 0 HG SER A 13 11.996 2.681 -4.352 1.00 0.00 H new ATOM 204 N ARG A 14 7.796 5.152 -3.957 1.00 0.00 N ATOM 205 CA ARG A 14 6.421 5.512 -4.429 1.00 0.00 C ATOM 206 C ARG A 14 5.649 4.263 -4.886 1.00 0.00 C ATOM 207 O ARG A 14 4.438 4.264 -4.800 1.00 0.00 O ATOM 208 CB ARG A 14 6.512 6.513 -5.588 1.00 0.00 C ATOM 209 CG ARG A 14 5.423 7.581 -5.450 1.00 0.00 C ATOM 210 CD ARG A 14 5.092 8.165 -6.827 1.00 0.00 C ATOM 211 NE ARG A 14 3.807 7.586 -7.318 1.00 0.00 N ATOM 212 CZ ARG A 14 3.791 6.758 -8.328 1.00 0.00 C ATOM 213 NH1 ARG A 14 3.965 5.479 -8.108 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.601 7.220 -9.539 1.00 0.00 N ATOM 0 H ARG A 14 8.539 5.690 -4.402 1.00 0.00 H new ATOM 0 HA ARG A 14 5.884 5.964 -3.595 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.495 6.984 -5.595 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.402 5.991 -6.539 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.528 7.146 -5.005 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.760 8.372 -4.780 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.013 9.250 -6.764 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.895 7.944 -7.530 1.00 0.00 H new ATOM 0 HE ARG A 14 2.932 7.840 -6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.111 5.140 -7.157 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.955 4.821 -8.888 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.467 8.220 -9.688 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.587 6.580 -10.333 1.00 0.00 H new ATOM 228 N THR A 15 6.313 3.228 -5.363 1.00 0.00 N ATOM 229 CA THR A 15 5.623 1.982 -5.821 1.00 0.00 C ATOM 230 C THR A 15 5.598 0.932 -4.707 1.00 0.00 C ATOM 231 O THR A 15 4.588 0.289 -4.507 1.00 0.00 O ATOM 232 CB THR A 15 6.279 1.322 -7.034 1.00 0.00 C ATOM 233 OG1 THR A 15 7.447 2.017 -7.463 1.00 0.00 O ATOM 234 CG2 THR A 15 5.271 1.236 -8.178 1.00 0.00 C ATOM 0 H THR A 15 7.329 3.200 -5.454 1.00 0.00 H new ATOM 0 HA THR A 15 4.620 2.309 -6.097 1.00 0.00 H new ATOM 0 HB THR A 15 6.592 0.321 -6.736 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.834 1.559 -8.239 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.740 0.765 -9.042 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.413 0.642 -7.863 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.939 2.239 -8.447 1.00 0.00 H new ATOM 242 N THR A 16 6.687 0.756 -3.994 1.00 0.00 N ATOM 243 CA THR A 16 6.749 -0.250 -2.886 1.00 0.00 C ATOM 244 C THR A 16 5.676 0.091 -1.858 1.00 0.00 C ATOM 245 O THR A 16 5.006 -0.784 -1.344 1.00 0.00 O ATOM 246 CB THR A 16 8.108 -0.328 -2.180 1.00 0.00 C ATOM 247 OG1 THR A 16 9.071 0.572 -2.725 1.00 0.00 O ATOM 248 CG2 THR A 16 8.629 -1.767 -2.221 1.00 0.00 C ATOM 0 H THR A 16 7.551 1.278 -4.137 1.00 0.00 H new ATOM 0 HA THR A 16 6.586 -1.226 -3.343 1.00 0.00 H new ATOM 0 HB THR A 16 7.954 -0.021 -1.146 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.954 0.373 -2.350 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.595 -1.819 -1.718 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.921 -2.425 -1.716 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.742 -2.084 -3.258 1.00 0.00 H new ATOM 256 N ALA A 17 5.519 1.359 -1.587 1.00 0.00 N ATOM 257 CA ALA A 17 4.489 1.818 -0.615 1.00 0.00 C ATOM 258 C ALA A 17 3.143 1.595 -1.311 1.00 0.00 C ATOM 259 O ALA A 17 2.200 1.187 -0.667 1.00 0.00 O ATOM 260 CB ALA A 17 4.728 3.282 -0.233 1.00 0.00 C ATOM 0 H ALA A 17 6.071 2.107 -2.006 1.00 0.00 H new ATOM 0 HA ALA A 17 4.523 1.268 0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.966 3.601 0.478 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.714 3.383 0.221 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.674 3.904 -1.126 1.00 0.00 H new ATOM 266 N SER A 18 3.078 1.833 -2.608 1.00 0.00 N ATOM 267 CA SER A 18 1.843 1.635 -3.441 1.00 0.00 C ATOM 268 C SER A 18 1.316 0.204 -3.230 1.00 0.00 C ATOM 269 O SER A 18 0.117 -0.021 -3.224 1.00 0.00 O ATOM 270 CB SER A 18 2.241 1.794 -4.915 1.00 0.00 C ATOM 271 OG SER A 18 1.116 2.177 -5.689 1.00 0.00 O ATOM 0 H SER A 18 3.875 2.174 -3.146 1.00 0.00 H new ATOM 0 HA SER A 18 1.075 2.356 -3.162 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.027 2.543 -5.008 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.648 0.856 -5.292 1.00 0.00 H new ATOM 0 HG SER A 18 1.383 2.277 -6.627 1.00 0.00 H new ATOM 277 N TYR A 19 2.224 -0.733 -3.048 1.00 0.00 N ATOM 278 CA TYR A 19 1.898 -2.170 -2.816 1.00 0.00 C ATOM 279 C TYR A 19 1.096 -2.248 -1.518 1.00 0.00 C ATOM 280 O TYR A 19 0.045 -2.855 -1.439 1.00 0.00 O ATOM 281 CB TYR A 19 3.201 -2.937 -2.571 1.00 0.00 C ATOM 282 CG TYR A 19 4.157 -2.923 -3.749 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.776 -2.431 -5.007 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.452 -3.424 -3.571 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.678 -2.442 -6.075 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.357 -3.433 -4.639 1.00 0.00 C ATOM 287 CZ TYR A 19 5.971 -2.944 -5.892 1.00 0.00 C ATOM 288 OH TYR A 19 6.861 -2.962 -6.947 1.00 0.00 O ATOM 0 H TYR A 19 3.226 -0.541 -3.053 1.00 0.00 H new ATOM 0 HA TYR A 19 1.355 -2.580 -3.668 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.704 -2.510 -1.703 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.961 -3.971 -2.324 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.779 -2.041 -5.151 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.754 -3.805 -2.607 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.377 -2.063 -7.041 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.356 -3.818 -4.496 1.00 0.00 H new ATOM 0 HH TYR A 19 7.714 -3.341 -6.649 1.00 0.00 H new ATOM 298 N VAL A 20 1.651 -1.610 -0.520 1.00 0.00 N ATOM 299 CA VAL A 20 1.075 -1.542 0.847 1.00 0.00 C ATOM 300 C VAL A 20 -0.231 -0.736 0.937 1.00 0.00 C ATOM 301 O VAL A 20 -1.050 -1.033 1.789 1.00 0.00 O ATOM 302 CB VAL A 20 2.138 -0.954 1.775 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.627 -0.897 3.214 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.393 -1.833 1.720 1.00 0.00 C ATOM 0 H VAL A 20 2.533 -1.106 -0.611 1.00 0.00 H new ATOM 0 HA VAL A 20 0.801 -2.554 1.146 1.00 0.00 H new ATOM 0 HB VAL A 20 2.370 0.059 1.446 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.399 -0.475 3.858 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.735 -0.271 3.259 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.382 -1.903 3.553 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.156 -1.420 2.380 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.144 -2.844 2.042 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.773 -1.861 0.699 1.00 0.00 H new ATOM 314 N ILE A 21 -0.430 0.256 0.097 1.00 0.00 N ATOM 315 CA ILE A 21 -1.672 1.087 0.133 1.00 0.00 C ATOM 316 C ILE A 21 -2.882 0.263 -0.328 1.00 0.00 C ATOM 317 O ILE A 21 -3.938 0.320 0.277 1.00 0.00 O ATOM 318 CB ILE A 21 -1.507 2.317 -0.765 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.147 2.967 -0.477 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.637 3.303 -0.479 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.144 4.493 -0.622 1.00 0.00 C ATOM 0 H ILE A 21 0.235 0.527 -0.628 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.841 1.414 1.159 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.549 2.026 -1.815 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.161 2.708 0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.596 2.546 -1.154 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.524 4.180 -1.116 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.596 2.827 -0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.599 3.607 0.567 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.852 4.877 -0.402 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.420 4.762 -1.642 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.862 4.926 0.075 1.00 0.00 H new ATOM 333 N ASN A 22 -2.712 -0.488 -1.392 1.00 0.00 N ATOM 334 CA ASN A 22 -3.799 -1.342 -1.957 1.00 0.00 C ATOM 335 C ASN A 22 -3.843 -2.737 -1.307 1.00 0.00 C ATOM 336 O ASN A 22 -4.750 -3.495 -1.609 1.00 0.00 O ATOM 337 CB ASN A 22 -3.521 -1.525 -3.451 1.00 0.00 C ATOM 338 CG ASN A 22 -3.750 -0.221 -4.219 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.870 0.224 -4.372 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.724 0.415 -4.713 1.00 0.00 N ATOM 0 H ASN A 22 -1.833 -0.543 -1.906 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.753 -0.851 -1.767 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.493 -1.859 -3.594 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.169 -2.305 -3.852 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.863 1.285 -5.227 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.783 0.042 -4.585 1.00 0.00 H new ATOM 347 N GLY A 23 -2.900 -3.091 -0.456 1.00 0.00 N ATOM 348 CA GLY A 23 -2.891 -4.443 0.187 1.00 0.00 C ATOM 349 C GLY A 23 -2.428 -5.457 -0.869 1.00 0.00 C ATOM 350 O GLY A 23 -2.971 -6.542 -0.964 1.00 0.00 O ATOM 0 H GLY A 23 -2.126 -2.487 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.221 -4.453 1.047 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.885 -4.699 0.554 1.00 0.00 H new ATOM 354 N LYS A 24 -1.435 -5.089 -1.650 1.00 0.00 N ATOM 355 CA LYS A 24 -0.854 -5.937 -2.734 1.00 0.00 C ATOM 356 C LYS A 24 0.574 -6.399 -2.409 1.00 0.00 C ATOM 357 O LYS A 24 1.201 -7.025 -3.244 1.00 0.00 O ATOM 358 CB LYS A 24 -0.786 -5.072 -3.984 1.00 0.00 C ATOM 359 CG LYS A 24 -1.928 -5.390 -4.954 1.00 0.00 C ATOM 360 CD LYS A 24 -3.232 -4.742 -4.474 1.00 0.00 C ATOM 361 CE LYS A 24 -4.299 -5.812 -4.220 1.00 0.00 C ATOM 362 NZ LYS A 24 -4.801 -6.365 -5.514 1.00 0.00 N ATOM 0 H LYS A 24 -0.982 -4.179 -1.568 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.476 -6.824 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.830 -4.020 -3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.170 -5.228 -4.483 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.679 -5.026 -5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.058 -6.469 -5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.050 -4.177 -3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.590 -4.033 -5.221 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.881 -6.614 -3.612 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.127 -5.383 -3.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.824 -6.538 -5.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.617 -5.683 -6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.312 -7.259 -5.723 1.00 0.00 H new ATOM 376 N ALA A 25 1.082 -6.098 -1.232 1.00 0.00 N ATOM 377 CA ALA A 25 2.463 -6.480 -0.790 1.00 0.00 C ATOM 378 C ALA A 25 2.901 -7.878 -1.257 1.00 0.00 C ATOM 379 O ALA A 25 3.890 -7.981 -1.965 1.00 0.00 O ATOM 380 CB ALA A 25 2.537 -6.389 0.737 1.00 0.00 C ATOM 0 H ALA A 25 0.564 -5.575 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 25 3.155 -5.780 -1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.538 -6.665 1.070 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.318 -5.369 1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.808 -7.069 1.178 1.00 0.00 H new ATOM 386 N LYS A 26 2.181 -8.913 -0.872 1.00 0.00 N ATOM 387 CA LYS A 26 2.496 -10.319 -1.259 1.00 0.00 C ATOM 388 C LYS A 26 2.570 -10.458 -2.792 1.00 0.00 C ATOM 389 O LYS A 26 3.426 -11.169 -3.287 1.00 0.00 O ATOM 390 CB LYS A 26 1.415 -11.248 -0.689 1.00 0.00 C ATOM 391 CG LYS A 26 1.923 -12.005 0.546 1.00 0.00 C ATOM 392 CD LYS A 26 1.608 -11.209 1.820 1.00 0.00 C ATOM 393 CE LYS A 26 1.284 -12.137 3.001 1.00 0.00 C ATOM 394 NZ LYS A 26 2.401 -13.091 3.280 1.00 0.00 N ATOM 0 H LYS A 26 1.355 -8.827 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 26 3.468 -10.596 -0.851 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.534 -10.664 -0.423 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.106 -11.961 -1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.455 -12.988 0.597 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.998 -12.167 0.466 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.459 -10.578 2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.763 -10.545 1.636 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.087 -11.538 3.890 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.374 -12.696 2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.669 -13.028 4.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.092 -14.060 3.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.221 -12.849 2.687 1.00 0.00 H new ATOM 408 N GLN A 27 1.698 -9.786 -3.518 1.00 0.00 N ATOM 409 CA GLN A 27 1.672 -9.831 -5.020 1.00 0.00 C ATOM 410 C GLN A 27 2.998 -9.343 -5.612 1.00 0.00 C ATOM 411 O GLN A 27 3.398 -9.795 -6.669 1.00 0.00 O ATOM 412 CB GLN A 27 0.646 -8.859 -5.618 1.00 0.00 C ATOM 413 CG GLN A 27 -0.732 -8.950 -4.959 1.00 0.00 C ATOM 414 CD GLN A 27 -1.864 -8.684 -5.966 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.991 -9.052 -5.705 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.663 -8.060 -7.100 1.00 0.00 N ATOM 0 H GLN A 27 0.978 -9.187 -3.113 1.00 0.00 H new ATOM 0 HA GLN A 27 1.445 -10.871 -5.256 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.021 -7.840 -5.520 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.545 -9.060 -6.685 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.861 -9.939 -4.520 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.794 -8.229 -4.144 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.727 -7.739 -7.347 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.443 -7.895 -7.737 1.00 0.00 H new ATOM 425 N TYR A 28 3.647 -8.419 -4.946 1.00 0.00 N ATOM 426 CA TYR A 28 4.928 -7.841 -5.418 1.00 0.00 C ATOM 427 C TYR A 28 6.119 -8.537 -4.742 1.00 0.00 C ATOM 428 O TYR A 28 6.510 -9.601 -5.195 1.00 0.00 O ATOM 429 CB TYR A 28 4.779 -6.346 -5.108 1.00 0.00 C ATOM 430 CG TYR A 28 3.657 -5.768 -5.945 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.734 -5.820 -7.341 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.543 -5.178 -5.335 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.710 -5.288 -8.128 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.520 -4.646 -6.126 1.00 0.00 C ATOM 435 CZ TYR A 28 1.601 -4.699 -7.517 1.00 0.00 C ATOM 436 OH TYR A 28 0.581 -4.169 -8.275 1.00 0.00 O ATOM 0 H TYR A 28 3.321 -8.032 -4.060 1.00 0.00 H new ATOM 0 HA TYR A 28 5.133 -7.986 -6.479 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.568 -6.202 -4.048 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.712 -5.824 -5.321 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.592 -6.275 -7.814 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.474 -5.134 -4.258 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.776 -5.332 -9.205 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.661 -4.191 -5.656 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.109 -3.802 -7.684 1.00 0.00 H new ATOM 446 N ARG A 29 6.683 -7.972 -3.696 1.00 0.00 N ATOM 447 CA ARG A 29 7.842 -8.585 -2.981 1.00 0.00 C ATOM 448 C ARG A 29 8.026 -7.995 -1.573 1.00 0.00 C ATOM 449 O ARG A 29 9.134 -7.798 -1.099 1.00 0.00 O ATOM 450 CB ARG A 29 9.104 -8.465 -3.847 1.00 0.00 C ATOM 451 CG ARG A 29 9.447 -6.994 -4.125 1.00 0.00 C ATOM 452 CD ARG A 29 10.792 -6.900 -4.853 1.00 0.00 C ATOM 453 NE ARG A 29 11.218 -5.472 -4.979 1.00 0.00 N ATOM 454 CZ ARG A 29 12.335 -5.175 -5.591 1.00 0.00 C ATOM 455 NH1 ARG A 29 12.346 -5.060 -6.895 1.00 0.00 N ATOM 456 NH2 ARG A 29 13.431 -4.997 -4.898 1.00 0.00 N ATOM 0 H ARG A 29 6.374 -7.084 -3.301 1.00 0.00 H new ATOM 0 HA ARG A 29 7.641 -9.645 -2.826 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.941 -8.948 -3.343 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.953 -8.991 -4.790 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.664 -6.537 -4.730 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.491 -6.439 -3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.548 -7.465 -4.308 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.710 -7.350 -5.842 1.00 0.00 H new ATOM 0 HE ARG A 29 10.638 -4.730 -4.588 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.487 -5.202 -7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.213 -4.829 -7.379 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.413 -5.090 -3.882 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.303 -4.765 -5.374 1.00 0.00 H new ATOM 470 N VAL A 30 6.930 -7.729 -0.908 1.00 0.00 N ATOM 471 CA VAL A 30 6.960 -7.163 0.472 1.00 0.00 C ATOM 472 C VAL A 30 5.971 -7.978 1.332 1.00 0.00 C ATOM 473 O VAL A 30 5.205 -7.444 2.104 1.00 0.00 O ATOM 474 CB VAL A 30 6.675 -5.640 0.423 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.235 -4.968 -0.831 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.191 -5.301 0.409 1.00 0.00 C ATOM 0 H VAL A 30 5.992 -7.886 -1.276 1.00 0.00 H new ATOM 0 HA VAL A 30 7.942 -7.250 0.936 1.00 0.00 H new ATOM 0 HB VAL A 30 7.158 -5.276 1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.003 -3.903 -0.807 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.316 -5.104 -0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.785 -5.417 -1.716 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.065 -4.219 0.374 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.724 -5.749 -0.468 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.720 -5.692 1.311 1.00 0.00 H new ATOM 486 N SER A 31 6.000 -9.286 1.180 1.00 0.00 N ATOM 487 CA SER A 31 5.128 -10.272 1.904 1.00 0.00 C ATOM 488 C SER A 31 4.859 -9.949 3.388 1.00 0.00 C ATOM 489 O SER A 31 3.811 -10.301 3.905 1.00 0.00 O ATOM 490 CB SER A 31 5.743 -11.664 1.722 1.00 0.00 C ATOM 491 OG SER A 31 4.874 -12.668 2.236 1.00 0.00 O ATOM 0 H SER A 31 6.645 -9.738 0.532 1.00 0.00 H new ATOM 0 HA SER A 31 4.134 -10.220 1.459 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.934 -11.847 0.665 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.705 -11.712 2.233 1.00 0.00 H new ATOM 0 HG SER A 31 5.282 -13.550 2.110 1.00 0.00 H new ATOM 497 N ASP A 32 5.779 -9.289 4.052 1.00 0.00 N ATOM 498 CA ASP A 32 5.623 -8.912 5.497 1.00 0.00 C ATOM 499 C ASP A 32 6.594 -7.801 5.910 1.00 0.00 C ATOM 500 O ASP A 32 6.201 -6.882 6.604 1.00 0.00 O ATOM 501 CB ASP A 32 5.813 -10.124 6.413 1.00 0.00 C ATOM 502 CG ASP A 32 4.586 -10.266 7.324 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.491 -9.512 8.279 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.760 -11.123 7.050 1.00 0.00 O ATOM 0 H ASP A 32 6.661 -8.986 3.639 1.00 0.00 H new ATOM 0 HA ASP A 32 4.606 -8.537 5.609 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.945 -11.027 5.818 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.715 -10.003 7.014 1.00 0.00 H new ATOM 509 N LYS A 33 7.830 -7.910 5.477 1.00 0.00 N ATOM 510 CA LYS A 33 8.935 -6.937 5.759 1.00 0.00 C ATOM 511 C LYS A 33 8.428 -5.488 5.733 1.00 0.00 C ATOM 512 O LYS A 33 8.598 -4.756 6.694 1.00 0.00 O ATOM 513 CB LYS A 33 9.998 -7.081 4.667 1.00 0.00 C ATOM 514 CG LYS A 33 10.611 -8.486 4.630 1.00 0.00 C ATOM 515 CD LYS A 33 10.221 -9.189 3.323 1.00 0.00 C ATOM 516 CE LYS A 33 11.150 -8.761 2.179 1.00 0.00 C ATOM 517 NZ LYS A 33 12.450 -9.492 2.257 1.00 0.00 N ATOM 0 H LYS A 33 8.134 -8.693 4.898 1.00 0.00 H new ATOM 0 HA LYS A 33 9.337 -7.153 6.749 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.552 -6.856 3.698 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.787 -6.347 4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.696 -8.421 4.709 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.263 -9.067 5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.273 -10.270 3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.189 -8.949 3.069 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.671 -8.961 1.220 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.327 -7.687 2.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.201 -8.910 1.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.681 -9.685 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.375 -10.391 1.739 1.00 0.00 H new ATOM 531 N THR A 34 7.816 -5.101 4.636 1.00 0.00 N ATOM 532 CA THR A 34 7.270 -3.723 4.476 1.00 0.00 C ATOM 533 C THR A 34 5.792 -3.678 4.878 1.00 0.00 C ATOM 534 O THR A 34 5.306 -2.591 5.104 1.00 0.00 O ATOM 535 CB THR A 34 7.498 -3.213 3.041 1.00 0.00 C ATOM 536 OG1 THR A 34 8.368 -2.090 3.074 1.00 0.00 O ATOM 537 CG2 THR A 34 6.196 -2.823 2.328 1.00 0.00 C ATOM 0 H THR A 34 7.671 -5.704 3.826 1.00 0.00 H new ATOM 0 HA THR A 34 7.807 -3.051 5.146 1.00 0.00 H new ATOM 0 HB THR A 34 7.940 -4.034 2.476 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.997 -2.141 2.324 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.423 -2.472 1.322 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.539 -3.691 2.270 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.699 -2.029 2.886 1.00 0.00 H new ATOM 545 N VAL A 35 5.089 -4.790 4.969 1.00 0.00 N ATOM 546 CA VAL A 35 3.648 -4.778 5.361 1.00 0.00 C ATOM 547 C VAL A 35 3.568 -4.018 6.687 1.00 0.00 C ATOM 548 O VAL A 35 3.129 -2.892 6.697 1.00 0.00 O ATOM 549 CB VAL A 35 3.141 -6.223 5.488 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.680 -6.269 5.926 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.230 -6.895 4.125 1.00 0.00 C ATOM 0 H VAL A 35 5.467 -5.719 4.783 1.00 0.00 H new ATOM 0 HA VAL A 35 3.018 -4.289 4.618 1.00 0.00 H new ATOM 0 HB VAL A 35 3.755 -6.729 6.233 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.356 -7.307 6.005 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.575 -5.781 6.895 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.063 -5.752 5.191 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.873 -7.922 4.202 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.615 -6.349 3.409 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.266 -6.896 3.787 1.00 0.00 H new ATOM 561 N GLU A 36 3.992 -4.598 7.776 1.00 0.00 N ATOM 562 CA GLU A 36 3.939 -3.876 9.091 1.00 0.00 C ATOM 563 C GLU A 36 4.660 -2.510 9.018 1.00 0.00 C ATOM 564 O GLU A 36 4.231 -1.564 9.653 1.00 0.00 O ATOM 565 CB GLU A 36 4.533 -4.746 10.208 1.00 0.00 C ATOM 566 CG GLU A 36 5.820 -5.443 9.739 1.00 0.00 C ATOM 567 CD GLU A 36 6.892 -5.386 10.829 1.00 0.00 C ATOM 568 OE1 GLU A 36 7.575 -4.378 10.912 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.012 -6.355 11.560 1.00 0.00 O ATOM 0 H GLU A 36 4.375 -5.543 7.818 1.00 0.00 H new ATOM 0 HA GLU A 36 2.891 -3.682 9.322 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.747 -4.128 11.080 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.803 -5.493 10.519 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.606 -6.481 9.486 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.190 -4.964 8.833 1.00 0.00 H new ATOM 576 N LYS A 37 5.730 -2.415 8.254 1.00 0.00 N ATOM 577 CA LYS A 37 6.533 -1.157 8.082 1.00 0.00 C ATOM 578 C LYS A 37 5.732 -0.028 7.405 1.00 0.00 C ATOM 579 O LYS A 37 5.584 1.055 7.944 1.00 0.00 O ATOM 580 CB LYS A 37 7.730 -1.488 7.178 1.00 0.00 C ATOM 581 CG LYS A 37 8.844 -0.450 7.333 1.00 0.00 C ATOM 582 CD LYS A 37 9.844 -0.591 6.181 1.00 0.00 C ATOM 583 CE LYS A 37 11.212 -0.029 6.590 1.00 0.00 C ATOM 584 NZ LYS A 37 11.842 -0.889 7.639 1.00 0.00 N ATOM 0 H LYS A 37 6.095 -3.202 7.717 1.00 0.00 H new ATOM 0 HA LYS A 37 6.831 -0.810 9.071 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.114 -2.477 7.426 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.405 -1.524 6.138 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.420 0.554 7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.352 -0.587 8.287 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.943 -1.640 5.903 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.474 -0.062 5.303 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.864 0.027 5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.096 0.987 6.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.874 -0.763 7.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.480 -0.617 8.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.611 -1.886 7.455 1.00 0.00 H new ATOM 598 N VAL A 38 5.246 -0.307 6.222 1.00 0.00 N ATOM 599 CA VAL A 38 4.456 0.645 5.385 1.00 0.00 C ATOM 600 C VAL A 38 2.959 0.595 5.716 1.00 0.00 C ATOM 601 O VAL A 38 2.327 1.635 5.675 1.00 0.00 O ATOM 602 CB VAL A 38 4.737 0.286 3.916 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.962 1.159 2.933 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.223 0.447 3.595 1.00 0.00 C ATOM 0 H VAL A 38 5.376 -1.216 5.778 1.00 0.00 H new ATOM 0 HA VAL A 38 4.757 1.673 5.589 1.00 0.00 H new ATOM 0 HB VAL A 38 4.417 -0.750 3.801 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.201 0.859 1.913 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.892 1.039 3.105 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.238 2.203 3.078 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.400 0.188 2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.523 1.481 3.768 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.807 -0.213 4.236 1.00 0.00 H new ATOM 614 N MET A 39 2.395 -0.553 6.036 1.00 0.00 N ATOM 615 CA MET A 39 0.933 -0.638 6.369 1.00 0.00 C ATOM 616 C MET A 39 0.674 0.183 7.632 1.00 0.00 C ATOM 617 O MET A 39 -0.339 0.850 7.725 1.00 0.00 O ATOM 618 CB MET A 39 0.448 -2.067 6.631 1.00 0.00 C ATOM 619 CG MET A 39 0.740 -3.009 5.459 1.00 0.00 C ATOM 620 SD MET A 39 -0.729 -3.194 4.419 1.00 0.00 S ATOM 621 CE MET A 39 0.098 -3.962 3.004 1.00 0.00 C ATOM 0 H MET A 39 2.893 -1.442 6.080 1.00 0.00 H new ATOM 0 HA MET A 39 0.389 -0.259 5.504 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.929 -2.451 7.531 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.625 -2.054 6.824 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.566 -2.617 4.866 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.052 -3.983 5.836 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.385 -3.640 2.082 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.146 -3.662 2.988 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.032 -5.047 3.089 1.00 0.00 H new ATOM 631 N ALA A 40 1.593 0.134 8.574 1.00 0.00 N ATOM 632 CA ALA A 40 1.465 0.904 9.849 1.00 0.00 C ATOM 633 C ALA A 40 1.283 2.393 9.513 1.00 0.00 C ATOM 634 O ALA A 40 0.600 3.080 10.242 1.00 0.00 O ATOM 635 CB ALA A 40 2.733 0.739 10.694 1.00 0.00 C ATOM 0 H ALA A 40 2.445 -0.423 8.505 1.00 0.00 H new ATOM 0 HA ALA A 40 0.608 0.531 10.410 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.629 1.304 11.620 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.880 -0.316 10.927 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.593 1.111 10.137 1.00 0.00 H new ATOM 641 N VAL A 41 1.875 2.863 8.431 1.00 0.00 N ATOM 642 CA VAL A 41 1.781 4.282 7.978 1.00 0.00 C ATOM 643 C VAL A 41 0.511 4.428 7.117 1.00 0.00 C ATOM 644 O VAL A 41 -0.244 5.361 7.317 1.00 0.00 O ATOM 645 CB VAL A 41 3.113 4.590 7.258 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.960 4.983 5.790 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.867 5.689 8.012 1.00 0.00 C ATOM 0 H VAL A 41 2.447 2.281 7.819 1.00 0.00 H new ATOM 0 HA VAL A 41 1.669 5.012 8.780 1.00 0.00 H new ATOM 0 HB VAL A 41 3.678 3.658 7.261 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.943 5.182 5.362 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.484 4.169 5.243 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.344 5.879 5.716 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.806 5.903 7.501 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.257 6.592 8.044 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.075 5.355 9.029 1.00 0.00 H new ATOM 657 N VAL A 42 0.258 3.531 6.186 1.00 0.00 N ATOM 658 CA VAL A 42 -0.969 3.613 5.323 1.00 0.00 C ATOM 659 C VAL A 42 -2.216 3.643 6.222 1.00 0.00 C ATOM 660 O VAL A 42 -3.127 4.413 5.970 1.00 0.00 O ATOM 661 CB VAL A 42 -1.015 2.420 4.350 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.323 2.395 3.548 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.152 2.514 3.363 1.00 0.00 C ATOM 0 H VAL A 42 0.861 2.733 5.986 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.942 4.526 4.728 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.948 1.509 4.945 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.319 1.540 2.872 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.168 2.313 4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.412 3.314 2.969 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.117 1.668 2.676 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.077 3.443 2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.094 2.497 3.911 1.00 0.00 H new ATOM 673 N ARG A 43 -2.250 2.825 7.250 1.00 0.00 N ATOM 674 CA ARG A 43 -3.401 2.770 8.187 1.00 0.00 C ATOM 675 C ARG A 43 -3.305 3.863 9.266 1.00 0.00 C ATOM 676 O ARG A 43 -4.315 4.207 9.852 1.00 0.00 O ATOM 677 CB ARG A 43 -3.459 1.375 8.812 1.00 0.00 C ATOM 678 CG ARG A 43 -3.989 0.348 7.805 1.00 0.00 C ATOM 679 CD ARG A 43 -5.157 -0.437 8.409 1.00 0.00 C ATOM 680 NE ARG A 43 -4.656 -1.368 9.463 1.00 0.00 N ATOM 681 CZ ARG A 43 -5.360 -1.589 10.542 1.00 0.00 C ATOM 682 NH1 ARG A 43 -6.303 -2.497 10.522 1.00 0.00 N ATOM 683 NH2 ARG A 43 -5.119 -0.902 11.630 1.00 0.00 N ATOM 0 H ARG A 43 -1.498 2.175 7.478 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.322 2.960 7.635 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.465 1.081 9.149 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.101 1.393 9.692 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.314 0.854 6.896 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.191 -0.337 7.520 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.886 0.251 8.837 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.670 -1.000 7.629 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.758 -1.835 9.340 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.484 -3.026 9.669 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.857 -2.676 11.360 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.383 -0.196 11.635 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.667 -1.073 12.473 1.00 0.00 H new ATOM 697 N GLU A 44 -2.133 4.403 9.514 1.00 0.00 N ATOM 698 CA GLU A 44 -1.939 5.484 10.532 1.00 0.00 C ATOM 699 C GLU A 44 -2.591 6.736 9.938 1.00 0.00 C ATOM 700 O GLU A 44 -3.326 7.446 10.600 1.00 0.00 O ATOM 701 CB GLU A 44 -0.428 5.662 10.792 1.00 0.00 C ATOM 702 CG GLU A 44 0.036 7.124 10.904 1.00 0.00 C ATOM 703 CD GLU A 44 -0.324 7.744 12.263 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.211 7.296 13.266 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.129 8.661 12.275 1.00 0.00 O ATOM 0 H GLU A 44 -1.276 4.128 9.035 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.393 5.258 11.497 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.168 5.141 11.713 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.125 5.180 9.986 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.115 7.173 10.758 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.420 7.710 10.107 1.00 0.00 H new ATOM 712 N HIS A 45 -2.308 6.973 8.680 1.00 0.00 N ATOM 713 CA HIS A 45 -2.843 8.132 7.920 1.00 0.00 C ATOM 714 C HIS A 45 -4.225 7.812 7.321 1.00 0.00 C ATOM 715 O HIS A 45 -4.920 8.721 6.905 1.00 0.00 O ATOM 716 CB HIS A 45 -1.801 8.413 6.840 1.00 0.00 C ATOM 717 CG HIS A 45 -0.493 8.761 7.507 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.291 9.925 8.232 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.694 8.075 7.578 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.971 9.896 8.698 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.617 8.791 8.329 1.00 0.00 N ATOM 0 H HIS A 45 -1.695 6.374 8.128 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.000 9.004 8.554 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.677 7.541 6.198 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.130 9.234 6.202 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.974 10.667 8.384 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.883 7.117 7.117 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.409 10.678 9.301 1.00 0.00 H new ATOM 729 N ASN A 46 -4.606 6.548 7.282 1.00 0.00 N ATOM 730 CA ASN A 46 -5.919 6.070 6.734 1.00 0.00 C ATOM 731 C ASN A 46 -6.005 6.308 5.220 1.00 0.00 C ATOM 732 O ASN A 46 -7.061 6.577 4.662 1.00 0.00 O ATOM 733 CB ASN A 46 -7.055 6.785 7.461 1.00 0.00 C ATOM 734 CG ASN A 46 -8.379 6.028 7.297 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.519 4.910 7.749 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.377 6.585 6.664 1.00 0.00 N ATOM 0 H ASN A 46 -4.020 5.789 7.630 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.004 4.996 6.899 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.813 6.875 8.520 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.161 7.797 7.071 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.257 6.081 6.556 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.276 7.524 6.278 1.00 0.00 H new ATOM 743 N TYR A 47 -4.882 6.198 4.563 1.00 0.00 N ATOM 744 CA TYR A 47 -4.810 6.396 3.087 1.00 0.00 C ATOM 745 C TYR A 47 -5.318 5.138 2.376 1.00 0.00 C ATOM 746 O TYR A 47 -4.842 4.045 2.626 1.00 0.00 O ATOM 747 CB TYR A 47 -3.371 6.705 2.676 1.00 0.00 C ATOM 748 CG TYR A 47 -3.375 7.593 1.457 1.00 0.00 C ATOM 749 CD1 TYR A 47 -4.049 8.819 1.491 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.703 7.186 0.300 1.00 0.00 C ATOM 751 CE1 TYR A 47 -4.053 9.642 0.360 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.706 8.009 -0.831 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.381 9.237 -0.801 1.00 0.00 C ATOM 754 OH TYR A 47 -3.382 10.051 -1.915 1.00 0.00 O ATOM 0 H TYR A 47 -3.988 5.973 5.000 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.439 7.238 2.799 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.845 7.196 3.495 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.836 5.780 2.463 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.565 9.129 2.388 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.183 6.239 0.280 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.573 10.588 0.382 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.189 7.698 -1.727 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.870 9.624 -2.633 1.00 0.00 H new ATOM 764 N HIS A 48 -6.283 5.310 1.503 1.00 0.00 N ATOM 765 CA HIS A 48 -6.890 4.178 0.733 1.00 0.00 C ATOM 766 C HIS A 48 -7.176 4.593 -0.722 1.00 0.00 C ATOM 767 O HIS A 48 -7.311 5.774 -1.001 1.00 0.00 O ATOM 768 CB HIS A 48 -8.194 3.776 1.432 1.00 0.00 C ATOM 769 CG HIS A 48 -7.885 3.150 2.766 1.00 0.00 C ATOM 770 ND1 HIS A 48 -7.851 3.890 3.938 1.00 0.00 N ATOM 771 CD2 HIS A 48 -7.589 1.859 3.129 1.00 0.00 C ATOM 772 CE1 HIS A 48 -7.544 3.050 4.941 1.00 0.00 C ATOM 773 NE2 HIS A 48 -7.374 1.799 4.505 1.00 0.00 N ATOM 0 H HIS A 48 -6.688 6.221 1.286 1.00 0.00 H new ATOM 0 HA HIS A 48 -6.196 3.338 0.705 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.829 4.651 1.569 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.749 3.074 0.810 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -8.027 4.891 4.023 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.532 1.019 2.452 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -7.447 3.350 5.974 1.00 0.00 H new ATOM 781 N PRO A 49 -7.262 3.623 -1.610 1.00 0.00 N ATOM 782 CA PRO A 49 -7.535 3.867 -3.058 1.00 0.00 C ATOM 783 C PRO A 49 -8.973 4.355 -3.313 1.00 0.00 C ATOM 784 O PRO A 49 -9.852 4.200 -2.480 1.00 0.00 O ATOM 785 CB PRO A 49 -7.247 2.512 -3.710 1.00 0.00 C ATOM 786 CG PRO A 49 -7.431 1.462 -2.608 1.00 0.00 C ATOM 787 CD PRO A 49 -7.105 2.176 -1.291 1.00 0.00 C ATOM 0 HA PRO A 49 -6.920 4.666 -3.471 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -7.927 2.327 -4.542 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.235 2.481 -4.113 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -8.451 1.077 -2.602 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.769 0.610 -2.765 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -7.781 1.869 -0.493 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.093 1.950 -0.955 1.00 0.00 H new ATOM 795 N ASN A 50 -9.190 4.943 -4.470 1.00 0.00 N ATOM 796 CA ASN A 50 -10.535 5.476 -4.868 1.00 0.00 C ATOM 797 C ASN A 50 -11.499 4.354 -5.294 1.00 0.00 C ATOM 798 O ASN A 50 -11.092 3.230 -5.539 1.00 0.00 O ATOM 799 CB ASN A 50 -10.358 6.473 -6.023 1.00 0.00 C ATOM 800 CG ASN A 50 -11.516 7.475 -6.046 1.00 0.00 C ATOM 801 OD1 ASN A 50 -12.404 7.375 -6.868 1.00 0.00 O ATOM 802 ND2 ASN A 50 -11.553 8.445 -5.174 1.00 0.00 N ATOM 0 H ASN A 50 -8.466 5.079 -5.176 1.00 0.00 H new ATOM 0 HA ASN A 50 -10.973 5.970 -4.001 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -9.412 7.003 -5.912 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -10.314 5.937 -6.971 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -12.324 9.112 -5.186 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -10.811 8.536 -4.480 1.00 0.00 H new ATOM 809 N ALA A 51 -12.774 4.678 -5.374 1.00 0.00 N ATOM 810 CA ALA A 51 -13.852 3.727 -5.769 1.00 0.00 C ATOM 811 C ALA A 51 -13.639 3.170 -7.186 1.00 0.00 C ATOM 812 O ALA A 51 -12.867 3.695 -7.971 1.00 0.00 O ATOM 813 CB ALA A 51 -15.212 4.433 -5.698 1.00 0.00 C ATOM 0 H ALA A 51 -13.119 5.616 -5.168 1.00 0.00 H new ATOM 0 HA ALA A 51 -13.824 2.888 -5.073 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -15.999 3.737 -5.987 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -15.390 4.779 -4.680 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -15.215 5.286 -6.377 1.00 0.00 H new ATOM 819 N VAL A 52 -14.348 2.103 -7.476 1.00 0.00 N ATOM 820 CA VAL A 52 -14.314 1.381 -8.789 1.00 0.00 C ATOM 821 C VAL A 52 -12.914 0.787 -9.021 1.00 0.00 C ATOM 822 O VAL A 52 -12.007 1.445 -9.504 1.00 0.00 O ATOM 823 CB VAL A 52 -14.722 2.321 -9.933 1.00 0.00 C ATOM 824 CG1 VAL A 52 -14.795 1.562 -11.263 1.00 0.00 C ATOM 825 CG2 VAL A 52 -16.088 2.955 -9.650 1.00 0.00 C ATOM 0 H VAL A 52 -14.991 1.678 -6.807 1.00 0.00 H new ATOM 0 HA VAL A 52 -15.033 0.562 -8.766 1.00 0.00 H new ATOM 0 HB VAL A 52 -13.964 3.101 -10.003 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -15.086 2.248 -12.058 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -13.819 1.134 -11.492 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -15.532 0.763 -11.186 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -16.359 3.617 -10.472 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -16.840 2.172 -9.552 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -16.038 3.528 -8.724 1.00 0.00 H new ATOM 835 N ALA A 53 -12.761 -0.464 -8.663 1.00 0.00 N ATOM 836 CA ALA A 53 -11.464 -1.197 -8.814 1.00 0.00 C ATOM 837 C ALA A 53 -11.690 -2.573 -9.458 1.00 0.00 C ATOM 838 O ALA A 53 -12.674 -3.239 -9.177 1.00 0.00 O ATOM 839 CB ALA A 53 -10.821 -1.362 -7.433 1.00 0.00 C ATOM 0 H ALA A 53 -13.509 -1.027 -8.258 1.00 0.00 H new ATOM 0 HA ALA A 53 -10.802 -0.624 -9.464 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -9.876 -1.895 -7.533 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -10.639 -0.380 -6.997 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -11.490 -1.929 -6.785 1.00 0.00 H new ATOM 845 N ALA A 54 -10.779 -2.982 -10.316 1.00 0.00 N ATOM 846 CA ALA A 54 -10.865 -4.296 -11.023 1.00 0.00 C ATOM 847 C ALA A 54 -10.941 -5.464 -10.024 1.00 0.00 C ATOM 848 O ALA A 54 -10.011 -5.696 -9.270 1.00 0.00 O ATOM 849 CB ALA A 54 -9.653 -4.469 -11.947 1.00 0.00 C ATOM 0 H ALA A 54 -9.953 -2.436 -10.560 1.00 0.00 H new ATOM 0 HA ALA A 54 -11.778 -4.304 -11.618 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -9.721 -5.428 -12.460 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.638 -3.665 -12.682 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -8.738 -4.437 -11.356 1.00 0.00 H new ATOM 855 N GLY A 55 -12.043 -6.184 -10.026 1.00 0.00 N ATOM 856 CA GLY A 55 -12.238 -7.349 -9.100 1.00 0.00 C ATOM 857 C GLY A 55 -13.731 -7.665 -8.932 1.00 0.00 C ATOM 858 O GLY A 55 -14.245 -7.624 -7.829 1.00 0.00 O ATOM 0 H GLY A 55 -12.833 -6.007 -10.646 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -11.718 -8.223 -9.493 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -11.797 -7.126 -8.129 1.00 0.00 H new ATOM 862 N LEU A 56 -14.404 -7.974 -10.019 1.00 0.00 N ATOM 863 CA LEU A 56 -15.865 -8.301 -10.005 1.00 0.00 C ATOM 864 C LEU A 56 -16.109 -9.727 -9.487 1.00 0.00 C ATOM 865 O LEU A 56 -17.044 -9.953 -8.740 1.00 0.00 O ATOM 866 CB LEU A 56 -16.412 -8.046 -11.425 1.00 0.00 C ATOM 867 CG LEU A 56 -17.294 -9.174 -11.985 1.00 0.00 C ATOM 868 CD1 LEU A 56 -18.713 -9.078 -11.418 1.00 0.00 C ATOM 869 CD2 LEU A 56 -17.357 -9.047 -13.509 1.00 0.00 C ATOM 0 H LEU A 56 -13.982 -8.013 -10.947 1.00 0.00 H new ATOM 0 HA LEU A 56 -16.408 -7.662 -9.309 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -16.989 -7.122 -11.417 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -15.571 -7.891 -12.101 1.00 0.00 H new ATOM 0 HG LEU A 56 -16.864 -10.134 -11.700 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -19.323 -9.884 -11.825 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -18.677 -9.163 -10.332 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -19.150 -8.118 -11.692 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -17.981 -9.843 -13.915 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -17.783 -8.080 -13.776 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -16.352 -9.127 -13.923 1.00 0.00 H new ATOM 881 N ARG A 57 -15.278 -10.655 -9.885 1.00 0.00 N ATOM 882 CA ARG A 57 -15.407 -12.082 -9.454 1.00 0.00 C ATOM 883 C ARG A 57 -14.834 -12.274 -8.043 1.00 0.00 C ATOM 884 O ARG A 57 -15.519 -12.811 -7.194 1.00 0.00 O ATOM 885 CB ARG A 57 -14.666 -12.991 -10.443 1.00 0.00 C ATOM 886 CG ARG A 57 -15.252 -12.836 -11.852 1.00 0.00 C ATOM 887 CD ARG A 57 -16.069 -14.076 -12.221 1.00 0.00 C ATOM 888 NE ARG A 57 -15.150 -15.210 -12.539 1.00 0.00 N ATOM 889 CZ ARG A 57 -15.632 -16.404 -12.759 1.00 0.00 C ATOM 890 NH1 ARG A 57 -15.929 -17.169 -11.741 1.00 0.00 N ATOM 891 NH2 ARG A 57 -15.811 -16.816 -13.988 1.00 0.00 N ATOM 0 H ARG A 57 -14.491 -10.478 -10.510 1.00 0.00 H new ATOM 0 HA ARG A 57 -16.464 -12.347 -9.439 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -13.605 -12.740 -10.453 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -14.744 -14.030 -10.122 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -15.883 -11.949 -11.896 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -14.449 -12.692 -12.575 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -16.726 -14.349 -11.395 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -16.707 -13.861 -13.078 1.00 0.00 H new ATOM 0 HE ARG A 57 -14.143 -15.052 -12.584 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -15.784 -16.831 -10.790 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -16.306 -18.104 -11.898 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -15.574 -16.206 -14.770 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -16.187 -17.748 -14.164 1.00 0.00 H new ATOM 905 N LEU A 58 -13.606 -11.842 -7.818 1.00 0.00 N ATOM 906 CA LEU A 58 -12.884 -11.947 -6.505 1.00 0.00 C ATOM 907 C LEU A 58 -13.116 -13.313 -5.827 1.00 0.00 C ATOM 908 O LEU A 58 -13.447 -13.401 -4.655 1.00 0.00 O ATOM 909 CB LEU A 58 -13.230 -10.738 -5.612 1.00 0.00 C ATOM 910 CG LEU A 58 -14.688 -10.750 -5.129 1.00 0.00 C ATOM 911 CD1 LEU A 58 -14.738 -10.471 -3.625 1.00 0.00 C ATOM 912 CD2 LEU A 58 -15.491 -9.672 -5.862 1.00 0.00 C ATOM 0 H LEU A 58 -13.046 -11.393 -8.543 1.00 0.00 H new ATOM 0 HA LEU A 58 -11.810 -11.907 -6.686 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -12.566 -10.729 -4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -13.044 -9.818 -6.166 1.00 0.00 H new ATOM 0 HG LEU A 58 -15.118 -11.730 -5.337 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -15.774 -10.481 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -14.176 -11.239 -3.094 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -14.299 -9.494 -3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -16.524 -9.687 -5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -15.055 -8.694 -5.661 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -15.467 -9.866 -6.934 1.00 0.00 H new ATOM 924 N GLN A 59 -12.932 -14.368 -6.600 1.00 0.00 N ATOM 925 CA GLN A 59 -13.101 -15.794 -6.170 1.00 0.00 C ATOM 926 C GLN A 59 -14.589 -16.183 -6.199 1.00 0.00 C ATOM 927 O GLN A 59 -14.917 -17.079 -6.959 1.00 0.00 O ATOM 928 CB GLN A 59 -12.486 -16.052 -4.783 1.00 0.00 C ATOM 929 CG GLN A 59 -12.279 -17.555 -4.559 1.00 0.00 C ATOM 930 CD GLN A 59 -13.233 -18.070 -3.475 1.00 0.00 C ATOM 931 OE1 GLN A 59 -12.863 -18.167 -2.322 1.00 0.00 O ATOM 932 NE2 GLN A 59 -14.455 -18.410 -3.785 1.00 0.00 N ATOM 0 H GLN A 59 -12.652 -14.282 -7.577 1.00 0.00 H new ATOM 0 HA GLN A 59 -12.561 -16.424 -6.877 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -11.532 -15.531 -4.699 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -13.139 -15.649 -4.008 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -12.451 -18.095 -5.490 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -11.247 -17.747 -4.265 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -14.777 -18.333 -4.750 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -15.088 -18.753 -3.062 1.00 0.00 H new TER 941 GLN A 59