USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 555 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 16 SER OG : rot -49:sc= 0.445 USER MOD Set 1.2: A 19 SER OG : rot -170:sc= 1.52 USER MOD Set 1.3: A 24 THR OG1 : rot 105:sc= 1.24 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -164:sc= -0.0211 (180deg=-0.325) USER MOD Single : A 4 HIS : no HD1:sc= -0.451 K(o=-0.45,f=-1.2) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A -1 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A -1 GLN N :NH3+ -172:sc=-0.00665 (180deg=-0.139) USER MOD Single : A 13 LYS NZ :NH3+ -174:sc=-0.000618 (180deg=-0.0437) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0267 USER MOD Single : A 21 MET CE :methyl -134:sc= -0.178 (180deg=-0.757) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.672 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.256 F(o=-3.5!,f=-0.26) USER MOD Single : A 31 HIS : no HD1:sc= -0.0275 X(o=-0.027,f=-0.0087) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0973 USER MOD Single : A 34 ASN : amide:sc= -0.0126 X(o=-0.013,f=-0.13) USER MOD Single : A 38 ASN : amide:sc= -0.0119 X(o=-0.012,f=0) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -129:sc= 1.23 USER MOD Single : A 43 TYR OH : rot -121:sc= 1.22 USER MOD Single : A 44 LYS NZ :NH3+ -142:sc= 1.26 (180deg=0.578) USER MOD Single : A 46 ASN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0168 X(o=-0.017,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.165 USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 65 ASN : amide:sc= -0.613 K(o=-0.61,f=-1.5) USER MOD Single : A 67 HIS : no HE2:sc= 0.52 K(o=0.52,f=-4.2!) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -0.923! C(o=-0.92!,f=-5.1!) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A -1 -7.133 15.382 -2.235 1.00 0.00 N ATOM 2 CA GLN A -1 -6.884 13.969 -1.868 1.00 0.00 C ATOM 3 C GLN A -1 -5.679 13.420 -2.626 1.00 0.00 C ATOM 4 O GLN A -1 -4.682 13.036 -2.014 1.00 0.00 O ATOM 5 CB GLN A -1 -8.112 13.105 -2.168 1.00 0.00 C ATOM 6 CG GLN A -1 -9.382 13.561 -1.470 1.00 0.00 C ATOM 7 CD GLN A -1 -10.545 12.616 -1.707 1.00 0.00 C ATOM 8 OE1 GLN A -1 -10.627 11.955 -2.744 1.00 0.00 O ATOM 9 NE2 GLN A -1 -11.458 12.550 -0.753 1.00 0.00 N ATOM 0 H1 GLN A -1 -7.867 15.778 -1.614 1.00 0.00 H new ATOM 0 H2 GLN A -1 -6.255 15.929 -2.126 1.00 0.00 H new ATOM 0 H3 GLN A -1 -7.452 15.433 -3.224 1.00 0.00 H new ATOM 0 HA GLN A -1 -6.679 13.935 -0.798 1.00 0.00 H new ATOM 0 HB2 GLN A -1 -8.284 13.100 -3.244 1.00 0.00 H new ATOM 0 HB3 GLN A -1 -7.899 12.077 -1.875 1.00 0.00 H new ATOM 0 HG2 GLN A -1 -9.196 13.642 -0.399 1.00 0.00 H new ATOM 0 HG3 GLN A -1 -9.649 14.557 -1.823 1.00 0.00 H new ATOM 0 HE21 GLN A -1 -11.355 13.113 0.091 1.00 0.00 H new ATOM 0 HE22 GLN A -1 -12.265 11.936 -0.861 1.00 0.00 H new ATOM 20 N SER A 0 -5.776 13.387 -3.956 1.00 0.00 N ATOM 21 CA SER A 0 -4.709 12.861 -4.803 1.00 0.00 C ATOM 22 C SER A 0 -4.388 11.411 -4.441 1.00 0.00 C ATOM 23 O SER A 0 -3.256 11.074 -4.082 1.00 0.00 O ATOM 24 CB SER A 0 -3.455 13.737 -4.697 1.00 0.00 C ATOM 25 OG SER A 0 -3.721 15.061 -5.129 1.00 0.00 O ATOM 0 H SER A 0 -6.590 13.722 -4.471 1.00 0.00 H new ATOM 0 HA SER A 0 -5.056 12.881 -5.836 1.00 0.00 H new ATOM 0 HB2 SER A 0 -3.103 13.751 -3.665 1.00 0.00 H new ATOM 0 HB3 SER A 0 -2.655 13.308 -5.301 1.00 0.00 H new ATOM 0 HG SER A 0 -2.907 15.601 -5.050 1.00 0.00 H new ATOM 31 N MET A 1 -5.401 10.562 -4.525 1.00 0.00 N ATOM 32 CA MET A 1 -5.237 9.146 -4.233 1.00 0.00 C ATOM 33 C MET A 1 -5.370 8.342 -5.515 1.00 0.00 C ATOM 34 O MET A 1 -6.115 8.727 -6.422 1.00 0.00 O ATOM 35 CB MET A 1 -6.286 8.680 -3.223 1.00 0.00 C ATOM 36 CG MET A 1 -6.358 9.541 -1.970 1.00 0.00 C ATOM 37 SD MET A 1 -4.848 9.486 -0.986 1.00 0.00 S ATOM 38 CE MET A 1 -4.891 7.797 -0.388 1.00 0.00 C ATOM 0 H MET A 1 -6.348 10.830 -4.794 1.00 0.00 H new ATOM 0 HA MET A 1 -4.247 8.991 -3.804 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.264 8.674 -3.705 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.067 7.652 -2.934 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.560 10.573 -2.257 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.196 9.210 -1.357 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.198 7.689 0.446 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.900 7.554 -0.055 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.601 7.119 -1.191 1.00 0.00 H new ATOM 48 N ALA A 2 -4.643 7.243 -5.600 1.00 0.00 N ATOM 49 CA ALA A 2 -4.691 6.387 -6.774 1.00 0.00 C ATOM 50 C ALA A 2 -4.346 4.952 -6.411 1.00 0.00 C ATOM 51 O ALA A 2 -5.216 4.083 -6.390 1.00 0.00 O ATOM 52 CB ALA A 2 -3.764 6.913 -7.864 1.00 0.00 C ATOM 0 H ALA A 2 -4.010 6.920 -4.868 1.00 0.00 H new ATOM 0 HA ALA A 2 -5.709 6.399 -7.163 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.816 6.257 -8.733 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.072 7.919 -8.149 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.741 6.939 -7.490 1.00 0.00 H new ATOM 58 N LEU A 3 -3.080 4.718 -6.123 1.00 0.00 N ATOM 59 CA LEU A 3 -2.607 3.404 -5.686 1.00 0.00 C ATOM 60 C LEU A 3 -1.933 3.541 -4.335 1.00 0.00 C ATOM 61 O LEU A 3 -1.478 4.622 -3.964 1.00 0.00 O ATOM 62 CB LEU A 3 -1.637 2.745 -6.687 1.00 0.00 C ATOM 63 CG LEU A 3 -2.209 2.385 -8.058 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.394 3.630 -8.874 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.300 1.411 -8.792 1.00 0.00 C ATOM 0 H LEU A 3 -2.348 5.425 -6.183 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.478 2.753 -5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.792 3.418 -6.836 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.244 1.836 -6.232 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.175 1.901 -7.911 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.802 3.368 -9.850 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.082 4.302 -8.362 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.432 4.126 -9.004 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.732 1.172 -9.764 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.319 1.864 -8.932 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.197 0.497 -8.207 1.00 0.00 H new ATOM 77 N HIS A 4 -1.874 2.451 -3.595 1.00 0.00 N ATOM 78 CA HIS A 4 -1.372 2.504 -2.236 1.00 0.00 C ATOM 79 C HIS A 4 -0.061 1.778 -2.174 1.00 0.00 C ATOM 80 O HIS A 4 0.005 0.592 -2.467 1.00 0.00 O ATOM 81 CB HIS A 4 -2.336 1.844 -1.257 1.00 0.00 C ATOM 82 CG HIS A 4 -3.709 2.429 -1.234 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.838 1.654 -1.103 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.139 3.711 -1.308 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.903 2.427 -1.093 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.509 3.680 -1.218 1.00 0.00 N ATOM 0 H HIS A 4 -2.165 1.525 -3.909 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.257 3.551 -1.957 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.412 0.785 -1.504 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.913 1.908 -0.254 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.522 4.591 -1.417 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.926 2.093 -0.999 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.123 4.494 -1.244 1.00 0.00 H new ATOM 95 N TYR A 5 0.964 2.475 -1.760 1.00 0.00 N ATOM 96 CA TYR A 5 2.291 1.898 -1.716 1.00 0.00 C ATOM 97 C TYR A 5 2.621 1.457 -0.305 1.00 0.00 C ATOM 98 O TYR A 5 2.473 2.227 0.639 1.00 0.00 O ATOM 99 CB TYR A 5 3.349 2.895 -2.179 1.00 0.00 C ATOM 100 CG TYR A 5 3.289 3.306 -3.637 1.00 0.00 C ATOM 101 CD1 TYR A 5 4.393 3.900 -4.225 1.00 0.00 C ATOM 102 CD2 TYR A 5 2.158 3.109 -4.418 1.00 0.00 C ATOM 103 CE1 TYR A 5 4.378 4.286 -5.544 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.133 3.491 -5.745 1.00 0.00 C ATOM 105 CZ TYR A 5 3.246 4.079 -6.305 1.00 0.00 C ATOM 106 OH TYR A 5 3.222 4.464 -7.627 1.00 0.00 O ATOM 0 H TYR A 5 0.910 3.444 -1.447 1.00 0.00 H new ATOM 0 HA TYR A 5 2.297 1.041 -2.389 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.265 3.793 -1.566 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.332 2.467 -1.984 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.283 4.063 -3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.284 2.650 -3.981 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.249 4.750 -5.983 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.246 3.330 -6.340 1.00 0.00 H new ATOM 0 HH TYR A 5 2.350 4.244 -8.016 1.00 0.00 H new ATOM 116 N TYR A 6 3.053 0.224 -0.172 1.00 0.00 N ATOM 117 CA TYR A 6 3.510 -0.306 1.095 1.00 0.00 C ATOM 118 C TYR A 6 4.860 -0.963 0.856 1.00 0.00 C ATOM 119 O TYR A 6 4.994 -1.813 -0.021 1.00 0.00 O ATOM 120 CB TYR A 6 2.482 -1.293 1.659 1.00 0.00 C ATOM 121 CG TYR A 6 1.102 -0.681 1.817 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.816 0.178 2.875 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.086 -0.956 0.907 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.439 0.739 3.018 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.170 -0.397 1.047 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.427 0.449 2.102 1.00 0.00 C ATOM 127 OH TYR A 6 -2.677 1.011 2.243 1.00 0.00 O ATOM 0 H TYR A 6 3.098 -0.443 -0.942 1.00 0.00 H new ATOM 0 HA TYR A 6 3.620 0.486 1.836 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.417 -2.159 1.000 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.827 -1.655 2.628 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.587 0.409 3.595 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.282 -1.618 0.077 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.645 1.403 3.845 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.947 -0.623 0.332 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.257 0.706 1.514 1.00 0.00 H new ATOM 137 N CYS A 7 5.869 -0.540 1.598 1.00 0.00 N ATOM 138 CA CYS A 7 7.230 -0.861 1.227 1.00 0.00 C ATOM 139 C CYS A 7 7.603 -2.310 1.476 1.00 0.00 C ATOM 140 O CYS A 7 7.197 -2.925 2.458 1.00 0.00 O ATOM 141 CB CYS A 7 8.257 0.022 1.928 1.00 0.00 C ATOM 142 SG CYS A 7 9.917 -0.299 1.252 1.00 0.00 S ATOM 0 H CYS A 7 5.772 0.017 2.447 1.00 0.00 H new ATOM 0 HA CYS A 7 7.256 -0.673 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.998 1.072 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.247 -0.175 3.000 1.00 0.00 H new ATOM 147 N ARG A 8 8.398 -2.820 0.550 1.00 0.00 N ATOM 148 CA ARG A 8 9.089 -4.082 0.702 1.00 0.00 C ATOM 149 C ARG A 8 9.982 -4.033 1.945 1.00 0.00 C ATOM 150 O ARG A 8 10.901 -3.211 2.018 1.00 0.00 O ATOM 151 CB ARG A 8 9.953 -4.323 -0.538 1.00 0.00 C ATOM 152 CG ARG A 8 10.813 -5.574 -0.470 1.00 0.00 C ATOM 153 CD ARG A 8 11.944 -5.514 -1.483 1.00 0.00 C ATOM 154 NE ARG A 8 12.880 -4.432 -1.185 1.00 0.00 N ATOM 155 CZ ARG A 8 14.145 -4.623 -0.803 1.00 0.00 C ATOM 156 NH1 ARG A 8 14.621 -5.853 -0.639 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.932 -3.580 -0.572 1.00 0.00 N ATOM 0 H ARG A 8 8.582 -2.359 -0.341 1.00 0.00 H new ATOM 0 HA ARG A 8 8.365 -4.889 0.814 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.304 -4.390 -1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.601 -3.459 -0.688 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.224 -5.682 0.534 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.197 -6.453 -0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.477 -6.465 -1.490 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.531 -5.373 -2.482 1.00 0.00 H new ATOM 0 HE ARG A 8 12.547 -3.472 -1.274 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.019 -6.659 -0.805 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.589 -5.991 -0.347 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.570 -2.633 -0.686 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.899 -3.725 -0.280 1.00 0.00 H new ATOM 171 N HIS A 9 9.654 -4.860 2.931 1.00 0.00 N ATOM 172 CA HIS A 9 10.481 -5.071 4.134 1.00 0.00 C ATOM 173 C HIS A 9 10.225 -4.010 5.208 1.00 0.00 C ATOM 174 O HIS A 9 10.413 -4.265 6.397 1.00 0.00 O ATOM 175 CB HIS A 9 11.980 -5.139 3.785 1.00 0.00 C ATOM 176 CG HIS A 9 12.887 -5.272 4.973 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.940 -4.417 5.209 1.00 0.00 N ATOM 178 CD2 HIS A 9 12.900 -6.167 5.989 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.560 -4.777 6.316 1.00 0.00 C ATOM 180 NE2 HIS A 9 13.948 -5.835 6.809 1.00 0.00 N ATOM 0 H HIS A 9 8.798 -5.414 2.926 1.00 0.00 H new ATOM 0 HA HIS A 9 10.183 -6.034 4.548 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.148 -5.985 3.119 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.253 -4.240 3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.213 -6.989 6.128 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.422 -4.288 6.745 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.211 -6.327 7.663 1.00 0.00 H new ATOM 189 N CYS A 10 9.810 -2.824 4.800 1.00 0.00 N ATOM 190 CA CYS A 10 9.507 -1.774 5.761 1.00 0.00 C ATOM 191 C CYS A 10 8.026 -1.762 6.102 1.00 0.00 C ATOM 192 O CYS A 10 7.631 -1.428 7.217 1.00 0.00 O ATOM 193 CB CYS A 10 9.885 -0.405 5.217 1.00 0.00 C ATOM 194 SG CYS A 10 11.594 -0.231 4.701 1.00 0.00 S ATOM 0 H CYS A 10 9.676 -2.564 3.823 1.00 0.00 H new ATOM 0 HA CYS A 10 10.091 -1.985 6.657 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.241 -0.180 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.676 0.342 5.982 1.00 0.00 H new ATOM 199 N GLY A 11 7.211 -2.115 5.118 1.00 0.00 N ATOM 200 CA GLY A 11 5.777 -2.011 5.269 1.00 0.00 C ATOM 201 C GLY A 11 5.303 -0.572 5.225 1.00 0.00 C ATOM 202 O GLY A 11 4.108 -0.308 5.336 1.00 0.00 O ATOM 0 H GLY A 11 7.521 -2.473 4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.287 -2.578 4.477 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.479 -2.462 6.215 1.00 0.00 H new ATOM 206 N VAL A 12 6.239 0.364 5.044 1.00 0.00 N ATOM 207 CA VAL A 12 5.918 1.775 5.096 1.00 0.00 C ATOM 208 C VAL A 12 5.074 2.210 3.919 1.00 0.00 C ATOM 209 O VAL A 12 5.324 1.832 2.775 1.00 0.00 O ATOM 210 CB VAL A 12 7.171 2.673 5.225 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.212 2.356 4.178 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.798 4.124 5.114 1.00 0.00 C ATOM 0 H VAL A 12 7.222 0.161 4.861 1.00 0.00 H new ATOM 0 HA VAL A 12 5.330 1.907 6.004 1.00 0.00 H new ATOM 0 HB VAL A 12 7.597 2.470 6.208 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.072 3.012 4.310 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.528 1.318 4.282 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.788 2.508 3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.694 4.738 5.207 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.332 4.307 4.146 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.097 4.381 5.908 1.00 0.00 H new ATOM 222 N LYS A 13 4.072 3.014 4.226 1.00 0.00 N ATOM 223 CA LYS A 13 3.126 3.484 3.237 1.00 0.00 C ATOM 224 C LYS A 13 3.764 4.577 2.380 1.00 0.00 C ATOM 225 O LYS A 13 3.764 5.750 2.749 1.00 0.00 O ATOM 226 CB LYS A 13 1.870 4.025 3.928 1.00 0.00 C ATOM 227 CG LYS A 13 1.318 3.121 5.019 1.00 0.00 C ATOM 228 CD LYS A 13 0.088 3.732 5.673 1.00 0.00 C ATOM 229 CE LYS A 13 -0.386 2.921 6.871 1.00 0.00 C ATOM 230 NZ LYS A 13 -0.729 1.519 6.510 1.00 0.00 N ATOM 0 H LYS A 13 3.893 3.358 5.169 1.00 0.00 H new ATOM 0 HA LYS A 13 2.844 2.650 2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.098 4.999 4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.096 4.183 3.177 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.063 2.150 4.595 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.085 2.948 5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.315 4.749 5.991 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.716 3.799 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.393 2.916 7.634 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.259 3.404 7.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.141 1.039 7.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.417 1.520 5.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.131 1.017 6.212 1.00 0.00 H new ATOM 244 N VAL A 14 4.306 4.183 1.234 1.00 0.00 N ATOM 245 CA VAL A 14 4.992 5.121 0.346 1.00 0.00 C ATOM 246 C VAL A 14 3.985 5.882 -0.508 1.00 0.00 C ATOM 247 O VAL A 14 4.323 6.870 -1.153 1.00 0.00 O ATOM 248 CB VAL A 14 5.994 4.425 -0.609 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.291 5.200 -0.675 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.270 2.986 -0.218 1.00 0.00 C ATOM 0 H VAL A 14 4.285 3.221 0.895 1.00 0.00 H new ATOM 0 HA VAL A 14 5.545 5.798 0.998 1.00 0.00 H new ATOM 0 HB VAL A 14 5.528 4.410 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.982 4.696 -1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.095 6.207 -1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.732 5.256 0.320 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.978 2.547 -0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.691 2.956 0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.340 2.418 -0.239 1.00 0.00 H new ATOM 260 N GLY A 15 2.750 5.408 -0.513 1.00 0.00 N ATOM 261 CA GLY A 15 1.724 6.011 -1.340 1.00 0.00 C ATOM 262 C GLY A 15 0.431 6.188 -0.585 1.00 0.00 C ATOM 263 O GLY A 15 -0.641 5.851 -1.081 1.00 0.00 O ATOM 0 H GLY A 15 2.437 4.612 0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.070 6.980 -1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.551 5.388 -2.217 1.00 0.00 H new ATOM 267 N SER A 16 0.548 6.693 0.629 1.00 0.00 N ATOM 268 CA SER A 16 -0.598 6.949 1.476 1.00 0.00 C ATOM 269 C SER A 16 -0.167 7.854 2.613 1.00 0.00 C ATOM 270 O SER A 16 0.240 7.391 3.676 1.00 0.00 O ATOM 271 CB SER A 16 -1.175 5.637 2.009 1.00 0.00 C ATOM 272 OG SER A 16 -2.402 5.836 2.692 1.00 0.00 O ATOM 0 H SER A 16 1.442 6.937 1.055 1.00 0.00 H new ATOM 0 HA SER A 16 -1.382 7.440 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.329 4.945 1.181 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.456 5.172 2.683 1.00 0.00 H new ATOM 0 HG SER A 16 -2.304 6.571 3.333 1.00 0.00 H new ATOM 278 N LEU A 17 -0.225 9.146 2.363 1.00 0.00 N ATOM 279 CA LEU A 17 0.204 10.132 3.336 1.00 0.00 C ATOM 280 C LEU A 17 -0.987 10.945 3.794 1.00 0.00 C ATOM 281 O LEU A 17 -0.980 11.540 4.871 1.00 0.00 O ATOM 282 CB LEU A 17 1.293 11.053 2.769 1.00 0.00 C ATOM 283 CG LEU A 17 0.918 11.844 1.508 1.00 0.00 C ATOM 284 CD1 LEU A 17 1.763 13.101 1.408 1.00 0.00 C ATOM 285 CD2 LEU A 17 1.115 11.000 0.259 1.00 0.00 C ATOM 0 H LEU A 17 -0.568 9.541 1.487 1.00 0.00 H new ATOM 0 HA LEU A 17 0.635 9.604 4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.582 11.761 3.545 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.172 10.448 2.546 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.134 12.118 1.583 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.488 13.654 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.592 13.725 2.285 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.817 12.828 1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.842 11.583 -0.621 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.160 10.698 0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.484 10.113 0.316 1.00 0.00 H new ATOM 297 N GLU A 18 -2.020 10.941 2.976 1.00 0.00 N ATOM 298 CA GLU A 18 -3.257 11.625 3.300 1.00 0.00 C ATOM 299 C GLU A 18 -4.139 10.736 4.167 1.00 0.00 C ATOM 300 O GLU A 18 -5.349 10.650 3.968 1.00 0.00 O ATOM 301 CB GLU A 18 -3.995 12.038 2.024 1.00 0.00 C ATOM 302 CG GLU A 18 -3.286 13.134 1.245 1.00 0.00 C ATOM 303 CD GLU A 18 -3.260 14.454 1.989 1.00 0.00 C ATOM 304 OE1 GLU A 18 -4.155 15.288 1.750 1.00 0.00 O ATOM 305 OE2 GLU A 18 -2.343 14.665 2.815 1.00 0.00 O ATOM 0 H GLU A 18 -2.027 10.467 2.073 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.018 12.528 3.861 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.113 11.165 1.383 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.997 12.379 2.286 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.264 12.821 1.033 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.783 13.272 0.285 1.00 0.00 H new ATOM 312 N SER A 19 -3.514 10.085 5.132 1.00 0.00 N ATOM 313 CA SER A 19 -4.207 9.198 6.051 1.00 0.00 C ATOM 314 C SER A 19 -4.415 9.880 7.401 1.00 0.00 C ATOM 315 O SER A 19 -5.028 9.329 8.315 1.00 0.00 O ATOM 316 CB SER A 19 -3.384 7.930 6.233 1.00 0.00 C ATOM 317 OG SER A 19 -3.145 7.288 4.987 1.00 0.00 O ATOM 0 H SER A 19 -2.511 10.156 5.301 1.00 0.00 H new ATOM 0 HA SER A 19 -5.185 8.949 5.639 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.433 8.175 6.707 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.907 7.247 6.902 1.00 0.00 H new ATOM 0 HG SER A 19 -2.755 6.403 5.145 1.00 0.00 H new ATOM 323 N SER A 20 -3.893 11.089 7.490 1.00 0.00 N ATOM 324 CA SER A 20 -3.887 11.876 8.722 1.00 0.00 C ATOM 325 C SER A 20 -5.290 12.056 9.311 1.00 0.00 C ATOM 326 O SER A 20 -5.545 11.672 10.453 1.00 0.00 O ATOM 327 CB SER A 20 -3.267 13.243 8.437 1.00 0.00 C ATOM 328 OG SER A 20 -2.080 13.111 7.671 1.00 0.00 O ATOM 0 H SER A 20 -3.454 11.564 6.701 1.00 0.00 H new ATOM 0 HA SER A 20 -3.298 11.333 9.461 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.983 13.867 7.901 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.044 13.749 9.377 1.00 0.00 H new ATOM 0 HG SER A 20 -1.701 13.998 7.499 1.00 0.00 H new ATOM 334 N MET A 21 -6.200 12.640 8.540 1.00 0.00 N ATOM 335 CA MET A 21 -7.545 12.908 9.030 1.00 0.00 C ATOM 336 C MET A 21 -8.513 11.854 8.526 1.00 0.00 C ATOM 337 O MET A 21 -9.630 11.729 9.023 1.00 0.00 O ATOM 338 CB MET A 21 -8.026 14.297 8.594 1.00 0.00 C ATOM 339 CG MET A 21 -8.167 14.453 7.086 1.00 0.00 C ATOM 340 SD MET A 21 -8.949 16.006 6.609 1.00 0.00 S ATOM 341 CE MET A 21 -10.585 15.792 7.308 1.00 0.00 C ATOM 0 H MET A 21 -6.032 12.935 7.578 1.00 0.00 H new ATOM 0 HA MET A 21 -7.513 12.877 10.119 1.00 0.00 H new ATOM 0 HB2 MET A 21 -8.989 14.502 9.063 1.00 0.00 H new ATOM 0 HB3 MET A 21 -7.326 15.046 8.964 1.00 0.00 H new ATOM 0 HG2 MET A 21 -7.181 14.393 6.626 1.00 0.00 H new ATOM 0 HG3 MET A 21 -8.753 13.622 6.693 1.00 0.00 H new ATOM 0 HE1 MET A 21 -11.336 16.082 6.573 1.00 0.00 H new ATOM 0 HE2 MET A 21 -10.730 14.747 7.582 1.00 0.00 H new ATOM 0 HE3 MET A 21 -10.686 16.417 8.195 1.00 0.00 H new ATOM 351 N VAL A 22 -8.078 11.100 7.533 1.00 0.00 N ATOM 352 CA VAL A 22 -8.913 10.077 6.939 1.00 0.00 C ATOM 353 C VAL A 22 -8.133 8.775 6.774 1.00 0.00 C ATOM 354 O VAL A 22 -7.265 8.651 5.909 1.00 0.00 O ATOM 355 CB VAL A 22 -9.504 10.557 5.588 1.00 0.00 C ATOM 356 CG1 VAL A 22 -8.418 11.012 4.624 1.00 0.00 C ATOM 357 CG2 VAL A 22 -10.369 9.474 4.956 1.00 0.00 C ATOM 0 H VAL A 22 -7.148 11.179 7.121 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.748 9.884 7.612 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.135 11.420 5.800 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.875 11.340 3.690 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.862 11.839 5.066 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.738 10.184 4.424 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.771 9.836 4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.765 8.584 4.777 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.190 9.226 5.628 1.00 0.00 H new ATOM 367 N SER A 23 -8.422 7.817 7.646 1.00 0.00 N ATOM 368 CA SER A 23 -7.759 6.529 7.608 1.00 0.00 C ATOM 369 C SER A 23 -8.030 5.839 6.278 1.00 0.00 C ATOM 370 O SER A 23 -9.178 5.553 5.929 1.00 0.00 O ATOM 371 CB SER A 23 -8.231 5.658 8.773 1.00 0.00 C ATOM 372 OG SER A 23 -7.998 6.309 10.012 1.00 0.00 O ATOM 0 H SER A 23 -9.114 7.913 8.389 1.00 0.00 H new ATOM 0 HA SER A 23 -6.684 6.681 7.705 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.294 5.441 8.664 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.707 4.702 8.755 1.00 0.00 H new ATOM 0 HG SER A 23 -8.308 5.737 10.745 1.00 0.00 H new ATOM 378 N THR A 24 -6.965 5.564 5.544 1.00 0.00 N ATOM 379 CA THR A 24 -7.073 4.995 4.211 1.00 0.00 C ATOM 380 C THR A 24 -7.274 3.476 4.287 1.00 0.00 C ATOM 381 O THR A 24 -7.032 2.739 3.329 1.00 0.00 O ATOM 382 CB THR A 24 -5.818 5.342 3.390 1.00 0.00 C ATOM 383 OG1 THR A 24 -5.444 6.701 3.661 1.00 0.00 O ATOM 384 CG2 THR A 24 -6.069 5.181 1.897 1.00 0.00 C ATOM 0 H THR A 24 -6.007 5.728 5.853 1.00 0.00 H new ATOM 0 HA THR A 24 -7.943 5.423 3.714 1.00 0.00 H new ATOM 0 HB THR A 24 -5.019 4.658 3.677 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.663 6.714 4.253 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.163 5.434 1.346 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.347 4.149 1.684 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.877 5.845 1.590 1.00 0.00 H new ATOM 392 N ASP A 25 -7.740 3.027 5.440 1.00 0.00 N ATOM 393 CA ASP A 25 -8.055 1.623 5.659 1.00 0.00 C ATOM 394 C ASP A 25 -9.519 1.396 5.332 1.00 0.00 C ATOM 395 O ASP A 25 -9.970 0.266 5.145 1.00 0.00 O ATOM 396 CB ASP A 25 -7.788 1.237 7.116 1.00 0.00 C ATOM 397 CG ASP A 25 -6.337 1.407 7.517 1.00 0.00 C ATOM 398 OD1 ASP A 25 -5.575 0.421 7.433 1.00 0.00 O ATOM 399 OD2 ASP A 25 -5.951 2.520 7.929 1.00 0.00 O ATOM 0 H ASP A 25 -7.911 3.623 6.250 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.426 1.006 5.017 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.413 1.847 7.768 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.083 0.199 7.271 1.00 0.00 H new ATOM 404 N SER A 26 -10.242 2.504 5.261 1.00 0.00 N ATOM 405 CA SER A 26 -11.664 2.505 4.981 1.00 0.00 C ATOM 406 C SER A 26 -11.961 1.843 3.636 1.00 0.00 C ATOM 407 O SER A 26 -11.219 2.018 2.664 1.00 0.00 O ATOM 408 CB SER A 26 -12.163 3.952 4.991 1.00 0.00 C ATOM 409 OG SER A 26 -13.557 4.031 4.748 1.00 0.00 O ATOM 0 H SER A 26 -9.850 3.436 5.398 1.00 0.00 H new ATOM 0 HA SER A 26 -12.183 1.929 5.747 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.936 4.408 5.955 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.629 4.526 4.233 1.00 0.00 H new ATOM 0 HG SER A 26 -13.839 4.969 4.763 1.00 0.00 H new ATOM 415 N LEU A 27 -13.040 1.069 3.601 1.00 0.00 N ATOM 416 CA LEU A 27 -13.483 0.406 2.384 1.00 0.00 C ATOM 417 C LEU A 27 -14.097 1.421 1.429 1.00 0.00 C ATOM 418 O LEU A 27 -14.440 2.534 1.829 1.00 0.00 O ATOM 419 CB LEU A 27 -14.494 -0.695 2.699 1.00 0.00 C ATOM 420 CG LEU A 27 -13.907 -1.966 3.318 1.00 0.00 C ATOM 421 CD1 LEU A 27 -13.607 -1.781 4.798 1.00 0.00 C ATOM 422 CD2 LEU A 27 -14.849 -3.132 3.102 1.00 0.00 C ATOM 0 H LEU A 27 -13.629 0.885 4.413 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.615 -0.052 1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -15.244 -0.292 3.380 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -15.011 -0.965 1.778 1.00 0.00 H new ATOM 0 HG LEU A 27 -12.961 -2.179 2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -13.192 -2.704 5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -12.887 -0.973 4.925 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -14.527 -1.534 5.328 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -14.422 -4.031 3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -15.809 -2.916 3.571 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -14.995 -3.289 2.033 1.00 0.00 H new ATOM 434 N GLY A 28 -14.251 1.024 0.172 1.00 0.00 N ATOM 435 CA GLY A 28 -14.705 1.946 -0.856 1.00 0.00 C ATOM 436 C GLY A 28 -16.200 2.192 -0.827 1.00 0.00 C ATOM 437 O GLY A 28 -16.898 1.912 -1.802 1.00 0.00 O ATOM 0 H GLY A 28 -14.069 0.076 -0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.186 2.897 -0.736 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.428 1.553 -1.834 1.00 0.00 H new ATOM 441 N PHE A 29 -16.692 2.704 0.292 1.00 0.00 N ATOM 442 CA PHE A 29 -18.095 3.068 0.422 1.00 0.00 C ATOM 443 C PHE A 29 -18.200 4.569 0.676 1.00 0.00 C ATOM 444 O PHE A 29 -17.642 5.367 -0.080 1.00 0.00 O ATOM 445 CB PHE A 29 -18.766 2.283 1.557 1.00 0.00 C ATOM 446 CG PHE A 29 -18.593 0.792 1.458 1.00 0.00 C ATOM 447 CD1 PHE A 29 -18.235 0.050 2.572 1.00 0.00 C ATOM 448 CD2 PHE A 29 -18.779 0.134 0.252 1.00 0.00 C ATOM 449 CE1 PHE A 29 -18.066 -1.318 2.486 1.00 0.00 C ATOM 450 CE2 PHE A 29 -18.611 -1.234 0.161 1.00 0.00 C ATOM 451 CZ PHE A 29 -18.255 -1.959 1.278 1.00 0.00 C ATOM 0 H PHE A 29 -16.135 2.878 1.129 1.00 0.00 H new ATOM 0 HA PHE A 29 -18.614 2.817 -0.503 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -18.359 2.623 2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -19.831 2.515 1.565 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -18.086 0.547 3.519 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -19.058 0.697 -0.626 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -17.787 -1.885 3.362 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -18.758 -1.735 -0.784 1.00 0.00 H new ATOM 0 HZ PHE A 29 -18.124 -3.029 1.208 1.00 0.00 H new ATOM 461 N GLN A 30 -18.893 4.959 1.735 1.00 0.00 N ATOM 462 CA GLN A 30 -18.991 6.363 2.091 1.00 0.00 C ATOM 463 C GLN A 30 -18.552 6.575 3.533 1.00 0.00 C ATOM 464 O GLN A 30 -17.392 6.891 3.796 1.00 0.00 O ATOM 465 CB GLN A 30 -20.417 6.887 1.877 1.00 0.00 C ATOM 466 CG GLN A 30 -20.893 6.810 0.432 1.00 0.00 C ATOM 467 CD GLN A 30 -20.389 7.949 -0.441 1.00 0.00 C ATOM 468 OE1 GLN A 30 -19.250 8.531 -0.093 1.00 0.00 O flip ATOM 469 NE2 GLN A 30 -21.037 8.320 -1.420 1.00 0.00 N flip ATOM 0 H GLN A 30 -19.393 4.326 2.359 1.00 0.00 H new ATOM 0 HA GLN A 30 -18.325 6.927 1.438 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -21.101 6.317 2.505 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -20.467 7.923 2.211 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -20.567 5.863 0.002 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -21.983 6.808 0.418 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -21.910 7.851 -1.661 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.701 9.096 -1.990 1.00 0.00 H new ATOM 478 N HIS A 31 -19.469 6.374 4.463 1.00 0.00 N ATOM 479 CA HIS A 31 -19.162 6.517 5.874 1.00 0.00 C ATOM 480 C HIS A 31 -19.504 5.222 6.591 1.00 0.00 C ATOM 481 O HIS A 31 -20.617 5.047 7.088 1.00 0.00 O ATOM 482 CB HIS A 31 -19.939 7.690 6.481 1.00 0.00 C ATOM 483 CG HIS A 31 -19.495 8.062 7.865 1.00 0.00 C ATOM 484 ND1 HIS A 31 -18.721 9.171 8.134 1.00 0.00 N ATOM 485 CD2 HIS A 31 -19.725 7.470 9.061 1.00 0.00 C ATOM 486 CE1 HIS A 31 -18.493 9.241 9.432 1.00 0.00 C ATOM 487 NE2 HIS A 31 -19.091 8.222 10.017 1.00 0.00 N ATOM 0 H HIS A 31 -20.434 6.111 4.265 1.00 0.00 H new ATOM 0 HA HIS A 31 -18.099 6.726 5.992 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -19.834 8.558 5.831 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -20.999 7.437 6.506 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -20.301 6.572 9.231 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -17.914 10.004 9.931 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -19.083 8.025 11.018 1.00 0.00 H new ATOM 496 N LEU A 32 -18.547 4.316 6.634 1.00 0.00 N ATOM 497 CA LEU A 32 -18.781 2.999 7.192 1.00 0.00 C ATOM 498 C LEU A 32 -18.224 2.888 8.595 1.00 0.00 C ATOM 499 O LEU A 32 -17.404 3.698 9.028 1.00 0.00 O ATOM 500 CB LEU A 32 -18.169 1.897 6.321 1.00 0.00 C ATOM 501 CG LEU A 32 -16.704 2.101 5.920 1.00 0.00 C ATOM 502 CD1 LEU A 32 -16.004 0.761 5.816 1.00 0.00 C ATOM 503 CD2 LEU A 32 -16.600 2.837 4.594 1.00 0.00 C ATOM 0 H LEU A 32 -17.599 4.468 6.289 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.862 2.864 7.223 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.252 0.950 6.855 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -18.765 1.804 5.413 1.00 0.00 H new ATOM 0 HG LEU A 32 -16.222 2.705 6.689 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.963 0.915 5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -16.045 0.254 6.780 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -16.500 0.149 5.063 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.550 2.969 4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -17.098 2.258 3.816 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -17.078 3.813 4.681 1.00 0.00 H new ATOM 515 N THR A 33 -18.681 1.870 9.285 1.00 0.00 N ATOM 516 CA THR A 33 -18.247 1.584 10.634 1.00 0.00 C ATOM 517 C THR A 33 -17.915 0.105 10.747 1.00 0.00 C ATOM 518 O THR A 33 -17.867 -0.593 9.731 1.00 0.00 O ATOM 519 CB THR A 33 -19.354 1.931 11.642 1.00 0.00 C ATOM 520 OG1 THR A 33 -20.561 1.251 11.272 1.00 0.00 O ATOM 521 CG2 THR A 33 -19.602 3.432 11.687 1.00 0.00 C ATOM 0 H THR A 33 -19.370 1.211 8.924 1.00 0.00 H new ATOM 0 HA THR A 33 -17.367 2.187 10.857 1.00 0.00 H new ATOM 0 HB THR A 33 -19.035 1.610 12.634 1.00 0.00 H new ATOM 0 HG1 THR A 33 -21.269 1.469 11.914 1.00 0.00 H new ATOM 0 HG21 THR A 33 -20.390 3.649 12.408 1.00 0.00 H new ATOM 0 HG22 THR A 33 -18.687 3.943 11.985 1.00 0.00 H new ATOM 0 HG23 THR A 33 -19.907 3.780 10.700 1.00 0.00 H new ATOM 529 N ASN A 34 -17.707 -0.379 11.963 1.00 0.00 N ATOM 530 CA ASN A 34 -17.516 -1.807 12.188 1.00 0.00 C ATOM 531 C ASN A 34 -18.735 -2.579 11.687 1.00 0.00 C ATOM 532 O ASN A 34 -18.635 -3.738 11.285 1.00 0.00 O ATOM 533 CB ASN A 34 -17.282 -2.102 13.677 1.00 0.00 C ATOM 534 CG ASN A 34 -18.500 -1.816 14.540 1.00 0.00 C ATOM 535 OD1 ASN A 34 -19.368 -2.670 14.712 1.00 0.00 O ATOM 536 ND2 ASN A 34 -18.566 -0.619 15.101 1.00 0.00 N ATOM 0 H ASN A 34 -17.666 0.192 12.807 1.00 0.00 H new ATOM 0 HA ASN A 34 -16.633 -2.127 11.634 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -16.999 -3.148 13.794 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -16.443 -1.503 14.033 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -19.356 -0.379 15.699 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -17.826 0.064 14.935 1.00 0.00 H new ATOM 543 N GLU A 35 -19.879 -1.905 11.682 1.00 0.00 N ATOM 544 CA GLU A 35 -21.134 -2.510 11.264 1.00 0.00 C ATOM 545 C GLU A 35 -21.191 -2.621 9.750 1.00 0.00 C ATOM 546 O GLU A 35 -21.379 -3.704 9.197 1.00 0.00 O ATOM 547 CB GLU A 35 -22.307 -1.656 11.744 1.00 0.00 C ATOM 548 CG GLU A 35 -22.112 -1.089 13.137 1.00 0.00 C ATOM 549 CD GLU A 35 -23.306 -0.290 13.620 1.00 0.00 C ATOM 550 OE1 GLU A 35 -24.091 -0.814 14.434 1.00 0.00 O ATOM 551 OE2 GLU A 35 -23.470 0.867 13.176 1.00 0.00 O ATOM 0 H GLU A 35 -19.961 -0.929 11.966 1.00 0.00 H new ATOM 0 HA GLU A 35 -21.198 -3.507 11.701 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.459 -0.834 11.044 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.215 -2.259 11.729 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.922 -1.906 13.833 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.228 -0.452 13.144 1.00 0.00 H new ATOM 558 N GLU A 36 -20.994 -1.486 9.094 1.00 0.00 N ATOM 559 CA GLU A 36 -21.165 -1.384 7.651 1.00 0.00 C ATOM 560 C GLU A 36 -20.134 -2.223 6.903 1.00 0.00 C ATOM 561 O GLU A 36 -20.415 -2.755 5.832 1.00 0.00 O ATOM 562 CB GLU A 36 -21.064 0.077 7.222 1.00 0.00 C ATOM 563 CG GLU A 36 -21.960 1.009 8.024 1.00 0.00 C ATOM 564 CD GLU A 36 -23.421 0.614 7.961 1.00 0.00 C ATOM 565 OE1 GLU A 36 -23.900 -0.065 8.891 1.00 0.00 O ATOM 566 OE2 GLU A 36 -24.098 0.985 6.983 1.00 0.00 O ATOM 0 H GLU A 36 -20.713 -0.615 9.543 1.00 0.00 H new ATOM 0 HA GLU A 36 -22.152 -1.771 7.399 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -20.030 0.406 7.322 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -21.323 0.156 6.166 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -21.634 1.014 9.064 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -21.847 2.026 7.650 1.00 0.00 H new ATOM 573 N ARG A 37 -18.940 -2.352 7.472 1.00 0.00 N ATOM 574 CA ARG A 37 -17.890 -3.144 6.843 1.00 0.00 C ATOM 575 C ARG A 37 -18.193 -4.628 6.963 1.00 0.00 C ATOM 576 O ARG A 37 -17.722 -5.434 6.174 1.00 0.00 O ATOM 577 CB ARG A 37 -16.527 -2.857 7.472 1.00 0.00 C ATOM 578 CG ARG A 37 -16.431 -3.220 8.944 1.00 0.00 C ATOM 579 CD ARG A 37 -15.028 -2.992 9.480 1.00 0.00 C ATOM 580 NE ARG A 37 -14.040 -3.830 8.801 1.00 0.00 N ATOM 581 CZ ARG A 37 -12.871 -3.382 8.344 1.00 0.00 C ATOM 582 NH1 ARG A 37 -12.542 -2.105 8.485 1.00 0.00 N ATOM 583 NH2 ARG A 37 -12.029 -4.212 7.743 1.00 0.00 N ATOM 0 H ARG A 37 -18.677 -1.923 8.359 1.00 0.00 H new ATOM 0 HA ARG A 37 -17.858 -2.863 5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -15.763 -3.408 6.923 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -16.302 -1.797 7.355 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -17.142 -2.623 9.515 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -16.710 -4.265 9.082 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.759 -1.943 9.358 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.009 -3.203 10.549 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.259 -4.817 8.669 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.185 -1.461 8.945 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.646 -1.767 8.133 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.276 -5.195 7.630 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.135 -3.867 7.394 1.00 0.00 H new ATOM 597 N ASN A 38 -18.976 -4.969 7.967 1.00 0.00 N ATOM 598 CA ASN A 38 -19.338 -6.355 8.231 1.00 0.00 C ATOM 599 C ASN A 38 -20.361 -6.867 7.219 1.00 0.00 C ATOM 600 O ASN A 38 -20.157 -7.909 6.597 1.00 0.00 O ATOM 601 CB ASN A 38 -19.885 -6.499 9.656 1.00 0.00 C ATOM 602 CG ASN A 38 -20.360 -7.908 9.967 1.00 0.00 C ATOM 603 OD1 ASN A 38 -19.573 -8.764 10.369 1.00 0.00 O ATOM 604 ND2 ASN A 38 -21.654 -8.150 9.812 1.00 0.00 N ATOM 0 H ASN A 38 -19.380 -4.300 8.622 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.437 -6.960 8.132 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -19.109 -6.217 10.368 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -20.713 -5.803 9.794 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -22.030 -9.073 10.029 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -22.274 -7.413 9.476 1.00 0.00 H new ATOM 611 N ASP A 39 -21.456 -6.135 7.047 1.00 0.00 N ATOM 612 CA ASP A 39 -22.531 -6.591 6.168 1.00 0.00 C ATOM 613 C ASP A 39 -22.182 -6.345 4.702 1.00 0.00 C ATOM 614 O ASP A 39 -22.595 -7.102 3.822 1.00 0.00 O ATOM 615 CB ASP A 39 -23.868 -5.920 6.526 1.00 0.00 C ATOM 616 CG ASP A 39 -23.986 -4.488 6.036 1.00 0.00 C ATOM 617 OD1 ASP A 39 -24.676 -4.265 5.020 1.00 0.00 O ATOM 618 OD2 ASP A 39 -23.410 -3.583 6.673 1.00 0.00 O ATOM 0 H ASP A 39 -21.624 -5.235 7.497 1.00 0.00 H new ATOM 0 HA ASP A 39 -22.643 -7.665 6.317 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -24.683 -6.507 6.103 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -23.993 -5.935 7.609 1.00 0.00 H new ATOM 623 N MET A 40 -21.407 -5.306 4.440 1.00 0.00 N ATOM 624 CA MET A 40 -21.025 -4.974 3.073 1.00 0.00 C ATOM 625 C MET A 40 -19.590 -5.391 2.781 1.00 0.00 C ATOM 626 O MET A 40 -18.955 -4.847 1.877 1.00 0.00 O ATOM 627 CB MET A 40 -21.184 -3.474 2.815 1.00 0.00 C ATOM 628 CG MET A 40 -22.623 -2.994 2.832 1.00 0.00 C ATOM 629 SD MET A 40 -23.633 -3.770 1.556 1.00 0.00 S ATOM 630 CE MET A 40 -25.181 -2.904 1.797 1.00 0.00 C ATOM 0 H MET A 40 -21.030 -4.679 5.151 1.00 0.00 H new ATOM 0 HA MET A 40 -21.689 -5.525 2.408 1.00 0.00 H new ATOM 0 HB2 MET A 40 -20.620 -2.924 3.568 1.00 0.00 H new ATOM 0 HB3 MET A 40 -20.743 -3.233 1.848 1.00 0.00 H new ATOM 0 HG2 MET A 40 -23.059 -3.201 3.810 1.00 0.00 H new ATOM 0 HG3 MET A 40 -22.642 -1.913 2.697 1.00 0.00 H new ATOM 0 HE1 MET A 40 -25.917 -3.269 1.081 1.00 0.00 H new ATOM 0 HE2 MET A 40 -25.542 -3.079 2.810 1.00 0.00 H new ATOM 0 HE3 MET A 40 -25.027 -1.835 1.646 1.00 0.00 H new ATOM 640 N ILE A 41 -19.074 -6.349 3.546 1.00 0.00 N ATOM 641 CA ILE A 41 -17.691 -6.773 3.380 1.00 0.00 C ATOM 642 C ILE A 41 -17.460 -7.326 1.974 1.00 0.00 C ATOM 643 O ILE A 41 -18.124 -8.264 1.525 1.00 0.00 O ATOM 644 CB ILE A 41 -17.248 -7.812 4.447 1.00 0.00 C ATOM 645 CG1 ILE A 41 -15.728 -8.002 4.419 1.00 0.00 C ATOM 646 CG2 ILE A 41 -17.937 -9.147 4.234 1.00 0.00 C ATOM 647 CD1 ILE A 41 -14.949 -6.760 4.796 1.00 0.00 C ATOM 0 H ILE A 41 -19.587 -6.840 4.278 1.00 0.00 H new ATOM 0 HA ILE A 41 -17.074 -5.886 3.523 1.00 0.00 H new ATOM 0 HB ILE A 41 -17.540 -7.425 5.423 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -15.460 -8.809 5.101 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -15.429 -8.317 3.419 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -17.606 -9.853 4.996 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -19.017 -9.015 4.306 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -17.684 -9.534 3.247 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -13.881 -6.973 4.753 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -15.187 -5.956 4.099 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -15.218 -6.455 5.807 1.00 0.00 H new ATOM 659 N SER A 42 -16.556 -6.688 1.264 1.00 0.00 N ATOM 660 CA SER A 42 -16.185 -7.114 -0.069 1.00 0.00 C ATOM 661 C SER A 42 -14.854 -6.488 -0.420 1.00 0.00 C ATOM 662 O SER A 42 -14.514 -6.315 -1.591 1.00 0.00 O ATOM 663 CB SER A 42 -17.265 -6.702 -1.068 1.00 0.00 C ATOM 664 OG SER A 42 -17.052 -7.273 -2.346 1.00 0.00 O ATOM 0 H SER A 42 -16.058 -5.861 1.593 1.00 0.00 H new ATOM 0 HA SER A 42 -16.093 -8.199 -0.108 1.00 0.00 H new ATOM 0 HB2 SER A 42 -18.242 -7.008 -0.693 1.00 0.00 H new ATOM 0 HB3 SER A 42 -17.283 -5.616 -1.155 1.00 0.00 H new ATOM 0 HG SER A 42 -17.089 -6.571 -3.028 1.00 0.00 H new ATOM 670 N TYR A 43 -14.114 -6.153 0.630 1.00 0.00 N ATOM 671 CA TYR A 43 -12.803 -5.534 0.495 1.00 0.00 C ATOM 672 C TYR A 43 -12.889 -4.214 -0.279 1.00 0.00 C ATOM 673 O TYR A 43 -13.179 -3.164 0.292 1.00 0.00 O ATOM 674 CB TYR A 43 -11.847 -6.521 -0.180 1.00 0.00 C ATOM 675 CG TYR A 43 -10.386 -6.139 -0.081 1.00 0.00 C ATOM 676 CD1 TYR A 43 -9.817 -5.769 1.131 1.00 0.00 C ATOM 677 CD2 TYR A 43 -9.577 -6.149 -1.209 1.00 0.00 C ATOM 678 CE1 TYR A 43 -8.485 -5.414 1.214 1.00 0.00 C ATOM 679 CE2 TYR A 43 -8.246 -5.800 -1.133 1.00 0.00 C ATOM 680 CZ TYR A 43 -7.704 -5.432 0.079 1.00 0.00 C ATOM 681 OH TYR A 43 -6.379 -5.068 0.149 1.00 0.00 O ATOM 0 H TYR A 43 -14.405 -6.303 1.596 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.418 -5.292 1.485 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.984 -7.505 0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.117 -6.609 -1.232 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -10.426 -5.759 2.023 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -9.998 -6.435 -2.162 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -8.058 -5.124 2.163 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -7.630 -5.815 -2.020 1.00 0.00 H new ATOM 0 HH TYR A 43 -6.215 -4.312 -0.453 1.00 0.00 H new ATOM 691 N LYS A 44 -12.656 -4.284 -1.577 1.00 0.00 N ATOM 692 CA LYS A 44 -12.790 -3.136 -2.461 1.00 0.00 C ATOM 693 C LYS A 44 -13.399 -3.591 -3.779 1.00 0.00 C ATOM 694 O LYS A 44 -12.892 -4.515 -4.411 1.00 0.00 O ATOM 695 CB LYS A 44 -11.434 -2.485 -2.752 1.00 0.00 C ATOM 696 CG LYS A 44 -10.689 -1.954 -1.535 1.00 0.00 C ATOM 697 CD LYS A 44 -11.390 -0.771 -0.891 1.00 0.00 C ATOM 698 CE LYS A 44 -10.386 0.254 -0.375 1.00 0.00 C ATOM 699 NZ LYS A 44 -9.233 -0.377 0.328 1.00 0.00 N ATOM 0 H LYS A 44 -12.368 -5.140 -2.051 1.00 0.00 H new ATOM 0 HA LYS A 44 -13.427 -2.404 -1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -10.800 -3.215 -3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -11.588 -1.662 -3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.584 -2.753 -0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.682 -1.658 -1.830 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -12.054 -0.300 -1.616 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -12.013 -1.119 -0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.016 0.848 -1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -10.890 0.940 0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.963 0.207 1.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.503 -1.327 0.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -8.427 -0.452 -0.325 1.00 0.00 H new ATOM 713 N GLU A 45 -14.463 -2.925 -4.199 1.00 0.00 N ATOM 714 CA GLU A 45 -15.147 -3.270 -5.443 1.00 0.00 C ATOM 715 C GLU A 45 -14.286 -2.945 -6.659 1.00 0.00 C ATOM 716 O GLU A 45 -14.563 -3.398 -7.770 1.00 0.00 O ATOM 717 CB GLU A 45 -16.481 -2.531 -5.529 1.00 0.00 C ATOM 718 CG GLU A 45 -17.504 -3.023 -4.535 1.00 0.00 C ATOM 719 CD GLU A 45 -17.851 -4.482 -4.743 1.00 0.00 C ATOM 720 OE1 GLU A 45 -18.770 -4.767 -5.540 1.00 0.00 O ATOM 721 OE2 GLU A 45 -17.203 -5.347 -4.124 1.00 0.00 O ATOM 0 H GLU A 45 -14.876 -2.139 -3.697 1.00 0.00 H new ATOM 0 HA GLU A 45 -15.331 -4.344 -5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -16.310 -1.467 -5.366 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -16.883 -2.639 -6.536 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -17.122 -2.883 -3.524 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -18.409 -2.421 -4.620 1.00 0.00 H new ATOM 728 N ASN A 46 -13.243 -2.158 -6.445 1.00 0.00 N ATOM 729 CA ASN A 46 -12.321 -1.799 -7.515 1.00 0.00 C ATOM 730 C ASN A 46 -11.143 -2.764 -7.558 1.00 0.00 C ATOM 731 O ASN A 46 -10.235 -2.614 -8.374 1.00 0.00 O ATOM 732 CB ASN A 46 -11.798 -0.375 -7.319 1.00 0.00 C ATOM 733 CG ASN A 46 -12.891 0.677 -7.351 1.00 0.00 C ATOM 734 OD1 ASN A 46 -13.902 0.477 -8.180 1.00 0.00 O flip ATOM 735 ND2 ASN A 46 -12.812 1.678 -6.642 1.00 0.00 N flip ATOM 0 H ASN A 46 -13.012 -1.754 -5.537 1.00 0.00 H new ATOM 0 HA ASN A 46 -12.866 -1.857 -8.457 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -11.275 -0.316 -6.365 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.068 -0.154 -8.097 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -12.017 1.797 -6.015 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -13.542 2.389 -6.681 1.00 0.00 H new ATOM 742 N GLY A 47 -11.152 -3.745 -6.663 1.00 0.00 N ATOM 743 CA GLY A 47 -10.050 -4.685 -6.579 1.00 0.00 C ATOM 744 C GLY A 47 -8.968 -4.209 -5.628 1.00 0.00 C ATOM 745 O GLY A 47 -8.065 -4.972 -5.272 1.00 0.00 O ATOM 0 H GLY A 47 -11.904 -3.906 -5.993 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -10.424 -5.653 -6.247 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -9.622 -4.832 -7.571 1.00 0.00 H new ATOM 749 N ASP A 48 -9.083 -2.941 -5.219 1.00 0.00 N ATOM 750 CA ASP A 48 -8.142 -2.286 -4.310 1.00 0.00 C ATOM 751 C ASP A 48 -6.792 -2.064 -4.975 1.00 0.00 C ATOM 752 O ASP A 48 -6.415 -2.775 -5.907 1.00 0.00 O ATOM 753 CB ASP A 48 -7.970 -3.102 -3.032 1.00 0.00 C ATOM 754 CG ASP A 48 -7.125 -2.401 -1.981 1.00 0.00 C ATOM 755 OD1 ASP A 48 -7.517 -1.299 -1.539 1.00 0.00 O ATOM 756 OD2 ASP A 48 -6.087 -2.960 -1.575 1.00 0.00 O ATOM 0 H ASP A 48 -9.846 -2.333 -5.516 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.558 -1.312 -4.053 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -8.952 -3.319 -2.613 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -7.510 -4.059 -3.279 1.00 0.00 H new ATOM 761 N VAL A 49 -6.078 -1.056 -4.516 1.00 0.00 N ATOM 762 CA VAL A 49 -4.740 -0.801 -4.984 1.00 0.00 C ATOM 763 C VAL A 49 -3.755 -1.029 -3.849 1.00 0.00 C ATOM 764 O VAL A 49 -3.418 -0.117 -3.108 1.00 0.00 O ATOM 765 CB VAL A 49 -4.623 0.638 -5.524 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.163 0.716 -6.942 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.373 1.622 -4.622 1.00 0.00 C ATOM 0 H VAL A 49 -6.411 -0.397 -3.812 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.508 -1.486 -5.799 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.568 0.912 -5.531 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.074 1.738 -7.310 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.592 0.047 -7.586 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.212 0.418 -6.949 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.276 2.631 -5.024 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.427 1.348 -4.582 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.951 1.589 -3.618 1.00 0.00 H new ATOM 777 N HIS A 50 -3.288 -2.258 -3.737 1.00 0.00 N ATOM 778 CA HIS A 50 -2.339 -2.631 -2.705 1.00 0.00 C ATOM 779 C HIS A 50 -1.007 -2.922 -3.364 1.00 0.00 C ATOM 780 O HIS A 50 -0.770 -4.012 -3.881 1.00 0.00 O ATOM 781 CB HIS A 50 -2.832 -3.850 -1.922 1.00 0.00 C ATOM 782 CG HIS A 50 -2.099 -4.074 -0.633 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.679 -3.888 0.603 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.830 -4.480 -0.392 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.800 -4.169 1.546 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.670 -4.533 0.970 1.00 0.00 N ATOM 0 H HIS A 50 -3.554 -3.023 -4.356 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.231 -1.812 -1.994 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.894 -3.729 -1.710 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.731 -4.738 -2.547 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.082 -4.718 -1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.976 -4.111 2.610 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.183 -4.809 1.457 1.00 0.00 H new ATOM 795 N VAL A 51 -0.153 -1.933 -3.337 1.00 0.00 N ATOM 796 CA VAL A 51 1.046 -1.931 -4.137 1.00 0.00 C ATOM 797 C VAL A 51 2.294 -2.000 -3.263 1.00 0.00 C ATOM 798 O VAL A 51 2.520 -1.131 -2.424 1.00 0.00 O ATOM 799 CB VAL A 51 1.052 -0.644 -4.988 1.00 0.00 C ATOM 800 CG1 VAL A 51 2.338 -0.464 -5.756 1.00 0.00 C ATOM 801 CG2 VAL A 51 -0.132 -0.640 -5.938 1.00 0.00 C ATOM 0 H VAL A 51 -0.269 -1.102 -2.757 1.00 0.00 H new ATOM 0 HA VAL A 51 1.057 -2.810 -4.781 1.00 0.00 H new ATOM 0 HB VAL A 51 0.971 0.197 -4.299 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.289 0.457 -6.338 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.174 -0.408 -5.058 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.482 -1.310 -6.428 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.118 0.273 -6.533 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.072 -1.505 -6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.058 -0.685 -5.365 1.00 0.00 H new ATOM 811 N LEU A 52 3.101 -3.032 -3.453 1.00 0.00 N ATOM 812 CA LEU A 52 4.353 -3.144 -2.722 1.00 0.00 C ATOM 813 C LEU A 52 5.481 -2.598 -3.574 1.00 0.00 C ATOM 814 O LEU A 52 5.612 -2.948 -4.746 1.00 0.00 O ATOM 815 CB LEU A 52 4.663 -4.592 -2.325 1.00 0.00 C ATOM 816 CG LEU A 52 3.549 -5.326 -1.578 1.00 0.00 C ATOM 817 CD1 LEU A 52 3.960 -6.763 -1.315 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.220 -4.621 -0.271 1.00 0.00 C ATOM 0 H LEU A 52 2.914 -3.797 -4.101 1.00 0.00 H new ATOM 0 HA LEU A 52 4.255 -2.566 -1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.902 -5.154 -3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.557 -4.595 -1.702 1.00 0.00 H new ATOM 0 HG LEU A 52 2.654 -5.322 -2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.161 -7.278 -0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.148 -7.267 -2.263 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.867 -6.777 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.425 -5.161 0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.108 -4.593 0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.891 -3.603 -0.479 1.00 0.00 H new ATOM 830 N THR A 53 6.286 -1.738 -2.990 1.00 0.00 N ATOM 831 CA THR A 53 7.372 -1.116 -3.717 1.00 0.00 C ATOM 832 C THR A 53 8.464 -0.686 -2.744 1.00 0.00 C ATOM 833 O THR A 53 8.378 -0.955 -1.546 1.00 0.00 O ATOM 834 CB THR A 53 6.866 0.099 -4.533 1.00 0.00 C ATOM 835 OG1 THR A 53 7.886 0.566 -5.429 1.00 0.00 O ATOM 836 CG2 THR A 53 6.434 1.231 -3.613 1.00 0.00 C ATOM 0 H THR A 53 6.210 -1.453 -2.014 1.00 0.00 H new ATOM 0 HA THR A 53 7.784 -1.843 -4.417 1.00 0.00 H new ATOM 0 HB THR A 53 6.003 -0.227 -5.114 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.549 1.333 -5.938 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.083 2.072 -4.211 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.629 0.886 -2.965 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.280 1.547 -3.003 1.00 0.00 H new ATOM 844 N ILE A 54 9.485 -0.033 -3.263 1.00 0.00 N ATOM 845 CA ILE A 54 10.607 0.402 -2.458 1.00 0.00 C ATOM 846 C ILE A 54 10.427 1.847 -2.001 1.00 0.00 C ATOM 847 O ILE A 54 10.132 2.735 -2.801 1.00 0.00 O ATOM 848 CB ILE A 54 11.928 0.210 -3.243 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.622 -1.061 -2.762 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.856 1.412 -3.132 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.760 -1.506 -3.646 1.00 0.00 C ATOM 0 H ILE A 54 9.559 0.210 -4.251 1.00 0.00 H new ATOM 0 HA ILE A 54 10.654 -0.213 -1.559 1.00 0.00 H new ATOM 0 HB ILE A 54 11.679 0.115 -4.300 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.001 -0.897 -1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.887 -1.864 -2.700 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.766 1.223 -3.701 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.356 2.295 -3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.111 1.580 -2.086 1.00 0.00 H new ATOM 0 HD11 ILE A 54 14.203 -2.415 -3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 54 13.385 -1.703 -4.650 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.516 -0.722 -3.688 1.00 0.00 H new ATOM 863 N CYS A 55 10.559 2.057 -0.695 1.00 0.00 N ATOM 864 CA CYS A 55 10.479 3.392 -0.123 1.00 0.00 C ATOM 865 C CYS A 55 11.749 4.166 -0.436 1.00 0.00 C ATOM 866 O CYS A 55 12.749 3.560 -0.812 1.00 0.00 O ATOM 867 CB CYS A 55 10.269 3.324 1.397 1.00 0.00 C ATOM 868 SG CYS A 55 11.714 2.752 2.341 1.00 0.00 S ATOM 0 H CYS A 55 10.722 1.316 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 55 9.625 3.905 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.987 4.314 1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.431 2.659 1.605 1.00 0.00 H new ATOM 873 N GLU A 56 11.722 5.478 -0.270 1.00 0.00 N ATOM 874 CA GLU A 56 12.902 6.304 -0.519 1.00 0.00 C ATOM 875 C GLU A 56 14.091 5.797 0.302 1.00 0.00 C ATOM 876 O GLU A 56 15.221 5.771 -0.178 1.00 0.00 O ATOM 877 CB GLU A 56 12.607 7.758 -0.160 1.00 0.00 C ATOM 878 CG GLU A 56 13.750 8.704 -0.471 1.00 0.00 C ATOM 879 CD GLU A 56 13.471 10.115 -0.015 1.00 0.00 C ATOM 880 OE1 GLU A 56 13.901 10.478 1.098 1.00 0.00 O ATOM 881 OE2 GLU A 56 12.831 10.873 -0.773 1.00 0.00 O ATOM 0 H GLU A 56 10.899 5.998 0.036 1.00 0.00 H new ATOM 0 HA GLU A 56 13.154 6.241 -1.578 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.719 8.084 -0.701 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.373 7.821 0.903 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.658 8.342 0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.937 8.703 -1.545 1.00 0.00 H new ATOM 888 N ASP A 57 13.817 5.378 1.534 1.00 0.00 N ATOM 889 CA ASP A 57 14.845 4.807 2.404 1.00 0.00 C ATOM 890 C ASP A 57 15.532 3.617 1.730 1.00 0.00 C ATOM 891 O ASP A 57 16.760 3.557 1.657 1.00 0.00 O ATOM 892 CB ASP A 57 14.223 4.378 3.737 1.00 0.00 C ATOM 893 CG ASP A 57 15.161 3.545 4.583 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.160 4.094 5.088 1.00 0.00 O ATOM 895 OD2 ASP A 57 14.898 2.334 4.749 1.00 0.00 O ATOM 0 H ASP A 57 12.889 5.423 1.955 1.00 0.00 H new ATOM 0 HA ASP A 57 15.600 5.570 2.593 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.928 5.265 4.297 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.315 3.808 3.542 1.00 0.00 H new ATOM 900 N CYS A 58 14.734 2.690 1.213 1.00 0.00 N ATOM 901 CA CYS A 58 15.265 1.540 0.485 1.00 0.00 C ATOM 902 C CYS A 58 15.931 1.986 -0.811 1.00 0.00 C ATOM 903 O CYS A 58 17.017 1.528 -1.157 1.00 0.00 O ATOM 904 CB CYS A 58 14.148 0.547 0.183 1.00 0.00 C ATOM 905 SG CYS A 58 13.608 -0.409 1.611 1.00 0.00 S ATOM 0 H CYS A 58 13.717 2.711 1.284 1.00 0.00 H new ATOM 0 HA CYS A 58 16.014 1.053 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.294 1.090 -0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.487 -0.139 -0.593 1.00 0.00 H new ATOM 910 N GLN A 59 15.258 2.889 -1.504 1.00 0.00 N ATOM 911 CA GLN A 59 15.763 3.515 -2.725 1.00 0.00 C ATOM 912 C GLN A 59 17.164 4.077 -2.522 1.00 0.00 C ATOM 913 O GLN A 59 18.001 4.038 -3.425 1.00 0.00 O ATOM 914 CB GLN A 59 14.806 4.644 -3.120 1.00 0.00 C ATOM 915 CG GLN A 59 15.288 5.516 -4.262 1.00 0.00 C ATOM 916 CD GLN A 59 15.366 4.765 -5.567 1.00 0.00 C ATOM 917 OE1 GLN A 59 14.625 3.811 -5.799 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.255 5.195 -6.433 1.00 0.00 N ATOM 0 H GLN A 59 14.330 3.216 -1.234 1.00 0.00 H new ATOM 0 HA GLN A 59 15.819 2.764 -3.513 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.846 4.208 -3.395 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.632 5.275 -2.248 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.615 6.366 -4.375 1.00 0.00 H new ATOM 0 HG3 GLN A 59 16.271 5.918 -4.018 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.850 5.990 -6.201 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.350 4.734 -7.338 1.00 0.00 H new ATOM 927 N GLU A 60 17.415 4.592 -1.334 1.00 0.00 N ATOM 928 CA GLU A 60 18.695 5.168 -1.023 1.00 0.00 C ATOM 929 C GLU A 60 19.766 4.106 -0.829 1.00 0.00 C ATOM 930 O GLU A 60 20.901 4.277 -1.265 1.00 0.00 O ATOM 931 CB GLU A 60 18.580 6.017 0.223 1.00 0.00 C ATOM 932 CG GLU A 60 18.417 7.491 -0.058 1.00 0.00 C ATOM 933 CD GLU A 60 18.509 8.349 1.186 1.00 0.00 C ATOM 934 OE1 GLU A 60 19.638 8.711 1.579 1.00 0.00 O ATOM 935 OE2 GLU A 60 17.456 8.678 1.772 1.00 0.00 O ATOM 0 H GLU A 60 16.741 4.620 -0.569 1.00 0.00 H new ATOM 0 HA GLU A 60 18.996 5.786 -1.869 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.728 5.672 0.809 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.469 5.869 0.835 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.183 7.806 -0.766 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.452 7.659 -0.537 1.00 0.00 H new ATOM 942 N ALA A 61 19.402 3.010 -0.178 1.00 0.00 N ATOM 943 CA ALA A 61 20.318 1.891 -0.007 1.00 0.00 C ATOM 944 C ALA A 61 20.619 1.305 -1.371 1.00 0.00 C ATOM 945 O ALA A 61 21.717 0.823 -1.649 1.00 0.00 O ATOM 946 CB ALA A 61 19.708 0.842 0.907 1.00 0.00 C ATOM 0 H ALA A 61 18.482 2.872 0.239 1.00 0.00 H new ATOM 0 HA ALA A 61 21.243 2.235 0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.405 0.012 1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.502 1.284 1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.778 0.476 0.471 1.00 0.00 H new ATOM 952 N LEU A 62 19.605 1.386 -2.213 1.00 0.00 N ATOM 953 CA LEU A 62 19.662 0.927 -3.580 1.00 0.00 C ATOM 954 C LEU A 62 20.696 1.692 -4.386 1.00 0.00 C ATOM 955 O LEU A 62 21.634 1.124 -4.942 1.00 0.00 O ATOM 956 CB LEU A 62 18.291 1.153 -4.198 1.00 0.00 C ATOM 957 CG LEU A 62 17.547 -0.107 -4.542 1.00 0.00 C ATOM 958 CD1 LEU A 62 17.135 -0.855 -3.284 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.345 0.199 -5.422 1.00 0.00 C ATOM 0 H LEU A 62 18.701 1.782 -1.955 1.00 0.00 H new ATOM 0 HA LEU A 62 19.944 -0.126 -3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.687 1.739 -3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.408 1.749 -5.103 1.00 0.00 H new ATOM 0 HG LEU A 62 18.217 -0.755 -5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.598 -1.763 -3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 62 18.023 -1.119 -2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.487 -0.220 -2.679 1.00 0.00 H new ATOM 0 HD21 LEU A 62 15.822 -0.728 -5.658 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.670 0.873 -4.894 1.00 0.00 H new ATOM 0 HD23 LEU A 62 16.681 0.672 -6.345 1.00 0.00 H new ATOM 971 N ASP A 63 20.485 2.986 -4.449 1.00 0.00 N ATOM 972 CA ASP A 63 21.368 3.903 -5.162 1.00 0.00 C ATOM 973 C ASP A 63 22.751 3.975 -4.498 1.00 0.00 C ATOM 974 O ASP A 63 23.723 4.429 -5.107 1.00 0.00 O ATOM 975 CB ASP A 63 20.700 5.287 -5.221 1.00 0.00 C ATOM 976 CG ASP A 63 21.566 6.363 -5.853 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.296 7.058 -5.113 1.00 0.00 O ATOM 978 OD2 ASP A 63 21.498 6.539 -7.089 1.00 0.00 O ATOM 0 H ASP A 63 19.689 3.444 -4.005 1.00 0.00 H new ATOM 0 HA ASP A 63 21.528 3.537 -6.176 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.770 5.207 -5.783 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.436 5.595 -4.209 1.00 0.00 H new ATOM 983 N ARG A 64 22.839 3.490 -3.262 1.00 0.00 N ATOM 984 CA ARG A 64 24.075 3.555 -2.488 1.00 0.00 C ATOM 985 C ARG A 64 25.134 2.579 -3.001 1.00 0.00 C ATOM 986 O ARG A 64 26.108 2.993 -3.630 1.00 0.00 O ATOM 987 CB ARG A 64 23.784 3.286 -1.010 1.00 0.00 C ATOM 988 CG ARG A 64 25.007 3.374 -0.112 1.00 0.00 C ATOM 989 CD ARG A 64 24.629 3.225 1.351 1.00 0.00 C ATOM 990 NE ARG A 64 24.013 1.932 1.634 1.00 0.00 N ATOM 991 CZ ARG A 64 23.115 1.729 2.597 1.00 0.00 C ATOM 992 NH1 ARG A 64 22.692 2.740 3.346 1.00 0.00 N ATOM 993 NH2 ARG A 64 22.635 0.510 2.801 1.00 0.00 N ATOM 0 H ARG A 64 22.063 3.045 -2.773 1.00 0.00 H new ATOM 0 HA ARG A 64 24.478 4.561 -2.605 1.00 0.00 H new ATOM 0 HB2 ARG A 64 23.038 4.000 -0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 64 23.345 2.293 -0.912 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.719 2.596 -0.387 1.00 0.00 H new ATOM 0 HG3 ARG A 64 25.505 4.331 -0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 64 25.520 3.344 1.968 1.00 0.00 H new ATOM 0 HD3 ARG A 64 23.940 4.022 1.629 1.00 0.00 H new ATOM 0 HE ARG A 64 24.287 1.135 1.059 1.00 0.00 H new ATOM 0 HH11 ARG A 64 23.055 3.680 3.186 1.00 0.00 H new ATOM 0 HH12 ARG A 64 22.004 2.577 4.081 1.00 0.00 H new ATOM 0 HH21 ARG A 64 22.953 -0.267 2.222 1.00 0.00 H new ATOM 0 HH22 ARG A 64 21.947 0.349 3.537 1.00 0.00 H new ATOM 1007 N ASN A 65 24.954 1.285 -2.737 1.00 0.00 N ATOM 1008 CA ASN A 65 25.993 0.303 -3.058 1.00 0.00 C ATOM 1009 C ASN A 65 25.504 -0.823 -3.981 1.00 0.00 C ATOM 1010 O ASN A 65 26.031 -0.961 -5.086 1.00 0.00 O ATOM 1011 CB ASN A 65 26.628 -0.284 -1.785 1.00 0.00 C ATOM 1012 CG ASN A 65 27.445 0.725 -1.005 1.00 0.00 C ATOM 1013 OD1 ASN A 65 28.016 1.658 -1.570 1.00 0.00 O ATOM 1014 ND2 ASN A 65 27.506 0.546 0.305 1.00 0.00 N ATOM 0 H ASN A 65 24.114 0.896 -2.309 1.00 0.00 H new ATOM 0 HA ASN A 65 26.755 0.854 -3.610 1.00 0.00 H new ATOM 0 HB2 ASN A 65 25.841 -0.678 -1.143 1.00 0.00 H new ATOM 0 HB3 ASN A 65 27.266 -1.124 -2.059 1.00 0.00 H new ATOM 0 HD21 ASN A 65 28.040 1.194 0.884 1.00 0.00 H new ATOM 0 HD22 ASN A 65 27.019 -0.240 0.736 1.00 0.00 H new ATOM 1021 N PRO A 66 24.496 -1.647 -3.589 1.00 0.00 N ATOM 1022 CA PRO A 66 24.128 -2.826 -4.372 1.00 0.00 C ATOM 1023 C PRO A 66 23.186 -2.486 -5.520 1.00 0.00 C ATOM 1024 O PRO A 66 23.217 -1.379 -6.057 1.00 0.00 O ATOM 1025 CB PRO A 66 23.428 -3.696 -3.338 1.00 0.00 C ATOM 1026 CG PRO A 66 22.717 -2.721 -2.479 1.00 0.00 C ATOM 1027 CD PRO A 66 23.604 -1.502 -2.410 1.00 0.00 C ATOM 0 HA PRO A 66 24.985 -3.300 -4.850 1.00 0.00 H new ATOM 0 HB2 PRO A 66 22.736 -4.396 -3.807 1.00 0.00 H new ATOM 0 HB3 PRO A 66 24.141 -4.289 -2.765 1.00 0.00 H new ATOM 0 HG2 PRO A 66 21.742 -2.471 -2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 66 22.541 -3.132 -1.485 1.00 0.00 H new ATOM 0 HD2 PRO A 66 23.023 -0.581 -2.459 1.00 0.00 H new ATOM 0 HD3 PRO A 66 24.172 -1.472 -1.480 1.00 0.00 H new ATOM 1035 N HIS A 67 22.347 -3.440 -5.898 1.00 0.00 N ATOM 1036 CA HIS A 67 21.464 -3.262 -7.037 1.00 0.00 C ATOM 1037 C HIS A 67 20.195 -4.097 -6.891 1.00 0.00 C ATOM 1038 O HIS A 67 20.238 -5.328 -6.871 1.00 0.00 O ATOM 1039 CB HIS A 67 22.193 -3.617 -8.344 1.00 0.00 C ATOM 1040 CG HIS A 67 22.724 -5.020 -8.397 1.00 0.00 C ATOM 1041 ND1 HIS A 67 22.484 -5.871 -9.452 1.00 0.00 N ATOM 1042 CD2 HIS A 67 23.489 -5.716 -7.521 1.00 0.00 C ATOM 1043 CE1 HIS A 67 23.077 -7.027 -9.226 1.00 0.00 C ATOM 1044 NE2 HIS A 67 23.693 -6.960 -8.060 1.00 0.00 N ATOM 0 H HIS A 67 22.261 -4.343 -5.432 1.00 0.00 H new ATOM 0 HA HIS A 67 21.172 -2.212 -7.072 1.00 0.00 H new ATOM 0 HB2 HIS A 67 21.508 -3.469 -9.179 1.00 0.00 H new ATOM 0 HB3 HIS A 67 23.021 -2.923 -8.484 1.00 0.00 H new ATOM 0 HD1 HIS A 67 21.933 -5.643 -10.280 1.00 0.00 H new ATOM 0 HD2 HIS A 67 23.867 -5.358 -6.575 1.00 0.00 H new ATOM 0 HE1 HIS A 67 23.061 -7.884 -9.883 1.00 0.00 H new ATOM 1053 N TYR A 68 19.073 -3.417 -6.773 1.00 0.00 N ATOM 1054 CA TYR A 68 17.777 -4.074 -6.751 1.00 0.00 C ATOM 1055 C TYR A 68 17.031 -3.718 -8.025 1.00 0.00 C ATOM 1056 O TYR A 68 16.542 -4.582 -8.748 1.00 0.00 O ATOM 1057 CB TYR A 68 16.966 -3.633 -5.527 1.00 0.00 C ATOM 1058 CG TYR A 68 15.592 -4.270 -5.443 1.00 0.00 C ATOM 1059 CD1 TYR A 68 14.511 -3.714 -6.116 1.00 0.00 C ATOM 1060 CD2 TYR A 68 15.373 -5.420 -4.695 1.00 0.00 C ATOM 1061 CE1 TYR A 68 13.257 -4.284 -6.051 1.00 0.00 C ATOM 1062 CE2 TYR A 68 14.118 -5.996 -4.624 1.00 0.00 C ATOM 1063 CZ TYR A 68 13.062 -5.424 -5.304 1.00 0.00 C ATOM 1064 OH TYR A 68 11.811 -5.997 -5.240 1.00 0.00 O ATOM 0 H TYR A 68 19.030 -2.401 -6.690 1.00 0.00 H new ATOM 0 HA TYR A 68 17.919 -5.153 -6.689 1.00 0.00 H new ATOM 0 HB2 TYR A 68 17.526 -3.878 -4.624 1.00 0.00 H new ATOM 0 HB3 TYR A 68 16.853 -2.549 -5.548 1.00 0.00 H new ATOM 0 HD1 TYR A 68 14.656 -2.818 -6.701 1.00 0.00 H new ATOM 0 HD2 TYR A 68 16.196 -5.871 -4.161 1.00 0.00 H new ATOM 0 HE1 TYR A 68 12.431 -3.838 -6.584 1.00 0.00 H new ATOM 0 HE2 TYR A 68 13.965 -6.890 -4.038 1.00 0.00 H new ATOM 0 HH TYR A 68 11.845 -6.795 -4.672 1.00 0.00 H new ATOM 1074 N HIS A 69 16.975 -2.427 -8.287 1.00 0.00 N ATOM 1075 CA HIS A 69 16.326 -1.905 -9.472 1.00 0.00 C ATOM 1076 C HIS A 69 17.371 -1.716 -10.565 1.00 0.00 C ATOM 1077 O HIS A 69 18.173 -0.782 -10.513 1.00 0.00 O ATOM 1078 CB HIS A 69 15.626 -0.583 -9.133 1.00 0.00 C ATOM 1079 CG HIS A 69 14.913 0.065 -10.283 1.00 0.00 C ATOM 1080 ND1 HIS A 69 13.602 -0.203 -10.604 1.00 0.00 N ATOM 1081 CD2 HIS A 69 15.331 0.995 -11.169 1.00 0.00 C ATOM 1082 CE1 HIS A 69 13.245 0.535 -11.638 1.00 0.00 C ATOM 1083 NE2 HIS A 69 14.277 1.273 -11.998 1.00 0.00 N ATOM 0 H HIS A 69 17.379 -1.711 -7.684 1.00 0.00 H new ATOM 0 HA HIS A 69 15.570 -2.603 -9.831 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.907 -0.763 -8.334 1.00 0.00 H new ATOM 0 HB3 HIS A 69 16.367 0.115 -8.744 1.00 0.00 H new ATOM 0 HD2 HIS A 69 16.315 1.438 -11.215 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.273 0.535 -12.109 1.00 0.00 H new ATOM 0 HE2 HIS A 69 14.288 1.942 -12.768 1.00 0.00 H new ATOM 1092 N GLU A 70 17.369 -2.623 -11.531 1.00 0.00 N ATOM 1093 CA GLU A 70 18.361 -2.625 -12.601 1.00 0.00 C ATOM 1094 C GLU A 70 18.115 -1.479 -13.582 1.00 0.00 C ATOM 1095 O GLU A 70 17.471 -1.660 -14.614 1.00 0.00 O ATOM 1096 CB GLU A 70 18.326 -3.964 -13.345 1.00 0.00 C ATOM 1097 CG GLU A 70 18.687 -5.170 -12.486 1.00 0.00 C ATOM 1098 CD GLU A 70 20.162 -5.230 -12.139 1.00 0.00 C ATOM 1099 OE1 GLU A 70 20.530 -4.879 -11.001 1.00 0.00 O ATOM 1100 OE2 GLU A 70 20.966 -5.633 -13.009 1.00 0.00 O ATOM 0 H GLU A 70 16.684 -3.376 -11.597 1.00 0.00 H new ATOM 0 HA GLU A 70 19.344 -2.485 -12.152 1.00 0.00 H new ATOM 0 HB2 GLU A 70 17.327 -4.112 -13.756 1.00 0.00 H new ATOM 0 HB3 GLU A 70 19.014 -3.915 -14.189 1.00 0.00 H new ATOM 0 HG2 GLU A 70 18.104 -5.141 -11.566 1.00 0.00 H new ATOM 0 HG3 GLU A 70 18.406 -6.082 -13.013 1.00 0.00 H new ATOM 1107 N TYR A 71 18.621 -0.300 -13.252 1.00 0.00 N ATOM 1108 CA TYR A 71 18.492 0.852 -14.134 1.00 0.00 C ATOM 1109 C TYR A 71 19.564 0.821 -15.217 1.00 0.00 C ATOM 1110 O TYR A 71 19.318 1.241 -16.347 1.00 0.00 O ATOM 1111 CB TYR A 71 18.562 2.167 -13.341 1.00 0.00 C ATOM 1112 CG TYR A 71 19.667 2.234 -12.303 1.00 0.00 C ATOM 1113 CD1 TYR A 71 21.006 2.294 -12.673 1.00 0.00 C ATOM 1114 CD2 TYR A 71 19.362 2.256 -10.947 1.00 0.00 C ATOM 1115 CE1 TYR A 71 22.006 2.368 -11.722 1.00 0.00 C ATOM 1116 CE2 TYR A 71 20.357 2.329 -9.992 1.00 0.00 C ATOM 1117 CZ TYR A 71 21.676 2.386 -10.384 1.00 0.00 C ATOM 1118 OH TYR A 71 22.670 2.458 -9.434 1.00 0.00 O ATOM 0 H TYR A 71 19.123 -0.115 -12.383 1.00 0.00 H new ATOM 0 HA TYR A 71 17.515 0.800 -14.614 1.00 0.00 H new ATOM 0 HB2 TYR A 71 18.694 2.990 -14.043 1.00 0.00 H new ATOM 0 HB3 TYR A 71 17.606 2.324 -12.842 1.00 0.00 H new ATOM 0 HD1 TYR A 71 21.269 2.283 -13.720 1.00 0.00 H new ATOM 0 HD2 TYR A 71 18.329 2.215 -10.635 1.00 0.00 H new ATOM 0 HE1 TYR A 71 23.041 2.412 -12.026 1.00 0.00 H new ATOM 0 HE2 TYR A 71 20.102 2.341 -8.943 1.00 0.00 H new ATOM 0 HH TYR A 71 22.268 2.462 -8.540 1.00 0.00 H new ATOM 1128 N HIS A 72 20.733 0.292 -14.865 1.00 0.00 N ATOM 1129 CA HIS A 72 21.861 0.163 -15.789 1.00 0.00 C ATOM 1130 C HIS A 72 22.184 1.487 -16.475 1.00 0.00 C ATOM 1131 O HIS A 72 21.690 1.769 -17.569 1.00 0.00 O ATOM 1132 CB HIS A 72 21.583 -0.906 -16.845 1.00 0.00 C ATOM 1133 CG HIS A 72 21.365 -2.279 -16.285 1.00 0.00 C ATOM 1134 ND1 HIS A 72 20.414 -3.144 -16.772 1.00 0.00 N ATOM 1135 CD2 HIS A 72 21.984 -2.936 -15.276 1.00 0.00 C ATOM 1136 CE1 HIS A 72 20.454 -4.271 -16.090 1.00 0.00 C ATOM 1137 NE2 HIS A 72 21.397 -4.173 -15.172 1.00 0.00 N ATOM 0 H HIS A 72 20.927 -0.061 -13.928 1.00 0.00 H new ATOM 0 HA HIS A 72 22.725 -0.136 -15.195 1.00 0.00 H new ATOM 0 HB2 HIS A 72 20.702 -0.615 -17.418 1.00 0.00 H new ATOM 0 HB3 HIS A 72 22.420 -0.939 -17.542 1.00 0.00 H new ATOM 0 HD2 HIS A 72 22.790 -2.557 -14.666 1.00 0.00 H new ATOM 0 HE1 HIS A 72 19.821 -5.131 -16.255 1.00 0.00 H new ATOM 0 HE2 HIS A 72 21.648 -4.896 -14.497 1.00 0.00 H new ATOM 1146 N THR A 73 23.011 2.292 -15.836 1.00 0.00 N ATOM 1147 CA THR A 73 23.417 3.560 -16.406 1.00 0.00 C ATOM 1148 C THR A 73 24.943 3.622 -16.506 1.00 0.00 C ATOM 1149 O THR A 73 25.455 3.896 -17.610 1.00 0.00 O ATOM 1150 CB THR A 73 22.855 4.760 -15.599 1.00 0.00 C ATOM 1151 OG1 THR A 73 23.136 5.988 -16.279 1.00 0.00 O ATOM 1152 CG2 THR A 73 23.424 4.815 -14.187 1.00 0.00 C ATOM 1153 OXT THR A 73 25.625 3.316 -15.501 1.00 0.00 O ATOM 0 H THR A 73 23.414 2.089 -14.921 1.00 0.00 H new ATOM 0 HA THR A 73 22.998 3.633 -17.409 1.00 0.00 H new ATOM 0 HB THR A 73 21.777 4.621 -15.520 1.00 0.00 H new ATOM 0 HG1 THR A 73 22.776 6.738 -15.762 1.00 0.00 H new ATOM 0 HG21 THR A 73 23.003 5.670 -13.658 1.00 0.00 H new ATOM 0 HG22 THR A 73 23.168 3.898 -13.656 1.00 0.00 H new ATOM 0 HG23 THR A 73 24.508 4.916 -14.235 1.00 0.00 H new TER 1161 THR A 73 HETATM 1162 ZN ZN A 101 11.682 0.465 2.508 1.00 0.00 ZN