USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 434 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 23 THR OG1 : rot -49:sc= 0.0618 USER MOD Set 1.2: A 46 ASN : amide:sc= -5.28! C(o=-5.2!,f=-12!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0 X(o=-1.5,f=-1.7) USER MOD Set 2.2: A 6 HIS : no HD1:sc= -1.49 K(o=-1.5,f=-5.6!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 30:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -0.0411 F(o=-1.1,f=-0.041) USER MOD Single : A 16 MET CE :methyl -176:sc= 0 (180deg=-0.00476) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.08 USER MOD Single : A 21 HIS : no HD1:sc= -2.54! C(o=-2.5!,f=-5.8!) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.06 F(o=-7!,f=-2.1) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -2.38 K(o=-2.4,f=-3.7!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -3.95 X(o=-3.9,f=-4.2!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 61:sc= 1.22 USER MOD Single : A 40 SER OG : rot 180:sc= -0.0567 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0866 USER MOD Single : A 44 THR OG1 : rot 24:sc= -0.388 USER MOD Single : A 47 ASN :FLIP amide:sc= -1.36! C(o=-3.4!,f=-1.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN :FLIP amide:sc= -7.06! C(o=-14!,f=-7.1!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.698 -4.783 -10.764 1.00 0.00 N ATOM 2 CA LEU A 1 2.471 -5.366 -10.152 1.00 0.00 C ATOM 3 C LEU A 1 2.823 -5.966 -8.793 1.00 0.00 C ATOM 4 O LEU A 1 2.519 -7.126 -8.515 1.00 0.00 O ATOM 5 CB LEU A 1 1.905 -6.445 -11.080 1.00 0.00 C ATOM 6 CG LEU A 1 0.411 -6.200 -11.295 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.180 -7.337 -12.131 1.00 0.00 C ATOM 8 CD2 LEU A 1 -0.295 -6.144 -9.937 1.00 0.00 C ATOM 0 H1 LEU A 1 3.463 -4.373 -11.690 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.076 -4.040 -10.143 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.413 -5.529 -10.887 1.00 0.00 H new ATOM 0 HA LEU A 1 1.719 -4.590 -10.013 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.428 -6.429 -12.036 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.064 -7.432 -10.647 1.00 0.00 H new ATOM 0 HG LEU A 1 0.269 -5.255 -11.819 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.245 -7.161 -12.283 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.323 -7.378 -13.097 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.040 -8.283 -11.609 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -1.360 -5.969 -10.088 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.153 -7.090 -9.414 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.125 -5.333 -9.342 1.00 0.00 H new ATOM 22 N LYS A 2 3.463 -5.163 -7.949 1.00 0.00 N ATOM 23 CA LYS A 2 3.851 -5.618 -6.621 1.00 0.00 C ATOM 24 C LYS A 2 4.140 -4.426 -5.714 1.00 0.00 C ATOM 25 O LYS A 2 4.412 -3.324 -6.190 1.00 0.00 O ATOM 26 CB LYS A 2 5.096 -6.504 -6.713 1.00 0.00 C ATOM 27 CG LYS A 2 6.292 -5.665 -7.170 1.00 0.00 C ATOM 28 CD LYS A 2 6.884 -6.267 -8.447 1.00 0.00 C ATOM 29 CE LYS A 2 7.804 -5.245 -9.117 1.00 0.00 C ATOM 30 NZ LYS A 2 7.894 -5.541 -10.575 1.00 0.00 N ATOM 0 H LYS A 2 3.722 -4.199 -8.160 1.00 0.00 H new ATOM 0 HA LYS A 2 3.027 -6.194 -6.199 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.305 -6.956 -5.743 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.923 -7.320 -7.414 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.979 -4.637 -7.352 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.048 -5.634 -6.386 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.442 -7.173 -8.209 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.085 -6.555 -9.130 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.420 -4.237 -8.962 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.795 -5.281 -8.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.519 -4.847 -11.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.279 -6.497 -10.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.946 -5.486 -11.000 1.00 0.00 H new ATOM 44 N CYS A 3 4.075 -4.653 -4.407 1.00 0.00 N ATOM 45 CA CYS A 3 4.328 -3.587 -3.446 1.00 0.00 C ATOM 46 C CYS A 3 4.737 -4.166 -2.096 1.00 0.00 C ATOM 47 O CYS A 3 5.134 -5.326 -2.002 1.00 0.00 O ATOM 48 CB CYS A 3 3.074 -2.727 -3.281 1.00 0.00 C ATOM 49 SG CYS A 3 2.641 -1.985 -4.874 1.00 0.00 S ATOM 0 H CYS A 3 3.851 -5.557 -3.992 1.00 0.00 H new ATOM 0 HA CYS A 3 5.144 -2.969 -3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.248 -3.336 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.249 -1.947 -2.540 1.00 0.00 H new ATOM 54 N TYR A 4 4.642 -3.346 -1.055 1.00 0.00 N ATOM 55 CA TYR A 4 5.008 -3.783 0.285 1.00 0.00 C ATOM 56 C TYR A 4 3.774 -4.194 1.076 1.00 0.00 C ATOM 57 O TYR A 4 3.130 -3.366 1.720 1.00 0.00 O ATOM 58 CB TYR A 4 5.743 -2.659 1.013 1.00 0.00 C ATOM 59 CG TYR A 4 7.159 -2.585 0.498 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.059 -3.616 0.788 1.00 0.00 C ATOM 61 CD2 TYR A 4 7.569 -1.494 -0.276 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.370 -3.556 0.305 1.00 0.00 C ATOM 63 CE2 TYR A 4 8.882 -1.433 -0.758 1.00 0.00 C ATOM 64 CZ TYR A 4 9.783 -2.465 -0.469 1.00 0.00 C ATOM 65 OH TYR A 4 11.076 -2.407 -0.946 1.00 0.00 O ATOM 0 H TYR A 4 4.317 -2.381 -1.113 1.00 0.00 H new ATOM 0 HA TYR A 4 5.665 -4.649 0.199 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.233 -1.709 0.851 1.00 0.00 H new ATOM 0 HB3 TYR A 4 5.742 -2.842 2.087 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.741 -4.458 1.385 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.873 -0.699 -0.501 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.065 -4.352 0.529 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.200 -0.590 -1.353 1.00 0.00 H new ATOM 0 HH TYR A 4 11.413 -3.316 -1.090 1.00 0.00 H new ATOM 75 N GLN A 5 3.456 -5.480 1.021 1.00 0.00 N ATOM 76 CA GLN A 5 2.297 -6.004 1.736 1.00 0.00 C ATOM 77 C GLN A 5 2.659 -6.318 3.185 1.00 0.00 C ATOM 78 O GLN A 5 1.905 -6.002 4.107 1.00 0.00 O ATOM 79 CB GLN A 5 1.787 -7.274 1.050 1.00 0.00 C ATOM 80 CG GLN A 5 0.340 -7.537 1.473 1.00 0.00 C ATOM 81 CD GLN A 5 -0.084 -8.939 1.046 1.00 0.00 C ATOM 82 OE1 GLN A 5 0.409 -9.929 1.587 1.00 0.00 O ATOM 83 NE2 GLN A 5 -0.974 -9.082 0.104 1.00 0.00 N ATOM 0 H GLN A 5 3.980 -6.177 0.492 1.00 0.00 H new ATOM 0 HA GLN A 5 1.514 -5.246 1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.846 -7.164 -0.033 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.416 -8.123 1.319 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.244 -7.433 2.554 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.320 -6.796 1.022 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.381 -8.260 -0.342 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.264 -10.016 -0.187 1.00 0.00 H new ATOM 92 N HIS A 6 3.819 -6.936 3.379 1.00 0.00 N ATOM 93 CA HIS A 6 4.276 -7.286 4.720 1.00 0.00 C ATOM 94 C HIS A 6 5.684 -6.753 4.953 1.00 0.00 C ATOM 95 O HIS A 6 6.565 -7.481 5.415 1.00 0.00 O ATOM 96 CB HIS A 6 4.269 -8.806 4.897 1.00 0.00 C ATOM 97 CG HIS A 6 2.860 -9.282 5.119 1.00 0.00 C ATOM 98 ND1 HIS A 6 1.799 -8.841 4.345 1.00 0.00 N ATOM 99 CD2 HIS A 6 2.322 -10.164 6.024 1.00 0.00 C ATOM 100 CE1 HIS A 6 0.688 -9.452 4.793 1.00 0.00 C ATOM 101 NE2 HIS A 6 0.951 -10.270 5.816 1.00 0.00 N ATOM 0 H HIS A 6 4.457 -7.204 2.630 1.00 0.00 H new ATOM 0 HA HIS A 6 3.599 -6.836 5.446 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.691 -9.287 4.015 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.896 -9.086 5.743 1.00 0.00 H new ATOM 0 HD2 HIS A 6 2.879 -10.695 6.782 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -0.297 -9.300 4.377 1.00 0.00 H new ATOM 0 HE2 HIS A 6 0.289 -10.848 6.333 1.00 0.00 H new ATOM 109 N GLY A 7 5.893 -5.484 4.625 1.00 0.00 N ATOM 110 CA GLY A 7 7.204 -4.868 4.797 1.00 0.00 C ATOM 111 C GLY A 7 8.152 -5.312 3.690 1.00 0.00 C ATOM 112 O GLY A 7 9.221 -4.730 3.500 1.00 0.00 O ATOM 0 H GLY A 7 5.179 -4.865 4.242 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.106 -3.782 4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.616 -5.142 5.768 1.00 0.00 H new ATOM 116 N LYS A 8 7.750 -6.348 2.959 1.00 0.00 N ATOM 117 CA LYS A 8 8.566 -6.868 1.868 1.00 0.00 C ATOM 118 C LYS A 8 7.820 -6.750 0.543 1.00 0.00 C ATOM 119 O LYS A 8 6.598 -6.605 0.521 1.00 0.00 O ATOM 120 CB LYS A 8 8.915 -8.333 2.129 1.00 0.00 C ATOM 121 CG LYS A 8 8.787 -8.630 3.624 1.00 0.00 C ATOM 122 CD LYS A 8 9.433 -9.983 3.935 1.00 0.00 C ATOM 123 CE LYS A 8 8.395 -10.910 4.574 1.00 0.00 C ATOM 124 NZ LYS A 8 8.892 -12.314 4.535 1.00 0.00 N ATOM 0 H LYS A 8 6.869 -6.841 3.102 1.00 0.00 H new ATOM 0 HA LYS A 8 9.483 -6.282 1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.250 -8.983 1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.930 -8.542 1.792 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.269 -7.843 4.204 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.736 -8.642 3.914 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.822 -10.431 3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.279 -9.848 4.609 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.207 -10.608 5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.447 -10.834 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.187 -12.944 4.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.050 -12.599 3.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.786 -12.380 5.062 1.00 0.00 H new ATOM 138 N VAL A 9 8.562 -6.814 -0.557 1.00 0.00 N ATOM 139 CA VAL A 9 7.957 -6.709 -1.879 1.00 0.00 C ATOM 140 C VAL A 9 7.202 -7.988 -2.229 1.00 0.00 C ATOM 141 O VAL A 9 7.808 -9.008 -2.557 1.00 0.00 O ATOM 142 CB VAL A 9 9.037 -6.449 -2.931 1.00 0.00 C ATOM 143 CG1 VAL A 9 8.378 -6.167 -4.283 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.875 -5.239 -2.511 1.00 0.00 C ATOM 0 H VAL A 9 9.575 -6.937 -0.560 1.00 0.00 H new ATOM 0 HA VAL A 9 7.253 -5.877 -1.868 1.00 0.00 H new ATOM 0 HB VAL A 9 9.679 -7.326 -3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.148 -5.982 -5.032 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.780 -7.028 -4.583 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.736 -5.290 -4.199 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.645 -5.052 -3.259 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.232 -4.363 -2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 9 10.346 -5.439 -1.548 1.00 0.00 H new ATOM 154 N VAL A 10 5.876 -7.923 -2.162 1.00 0.00 N ATOM 155 CA VAL A 10 5.047 -9.080 -2.478 1.00 0.00 C ATOM 156 C VAL A 10 3.984 -8.707 -3.507 1.00 0.00 C ATOM 157 O VAL A 10 3.596 -7.545 -3.621 1.00 0.00 O ATOM 158 CB VAL A 10 4.373 -9.606 -1.208 1.00 0.00 C ATOM 159 CG1 VAL A 10 4.818 -11.046 -0.944 1.00 0.00 C ATOM 160 CG2 VAL A 10 4.770 -8.728 -0.019 1.00 0.00 C ATOM 0 H VAL A 10 5.356 -7.088 -1.894 1.00 0.00 H new ATOM 0 HA VAL A 10 5.685 -9.859 -2.895 1.00 0.00 H new ATOM 0 HB VAL A 10 3.291 -9.580 -1.339 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.336 -11.416 -0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.536 -11.675 -1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.900 -11.075 -0.816 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.290 -9.102 0.886 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.852 -8.754 0.107 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.450 -7.702 -0.202 1.00 0.00 H new ATOM 170 N THR A 11 3.517 -9.702 -4.253 1.00 0.00 N ATOM 171 CA THR A 11 2.498 -9.468 -5.271 1.00 0.00 C ATOM 172 C THR A 11 1.106 -9.495 -4.650 1.00 0.00 C ATOM 173 O THR A 11 0.558 -10.563 -4.379 1.00 0.00 O ATOM 174 CB THR A 11 2.596 -10.539 -6.361 1.00 0.00 C ATOM 175 OG1 THR A 11 3.711 -10.260 -7.197 1.00 0.00 O ATOM 176 CG2 THR A 11 1.315 -10.541 -7.198 1.00 0.00 C ATOM 0 H THR A 11 3.824 -10.671 -4.174 1.00 0.00 H new ATOM 0 HA THR A 11 2.667 -8.485 -5.711 1.00 0.00 H new ATOM 0 HB THR A 11 2.724 -11.517 -5.898 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.777 -10.945 -7.894 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.388 -11.304 -7.973 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.461 -10.756 -6.556 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.182 -9.564 -7.663 1.00 0.00 H new ATOM 184 N CYS A 12 0.540 -8.314 -4.426 1.00 0.00 N ATOM 185 CA CYS A 12 -0.789 -8.217 -3.834 1.00 0.00 C ATOM 186 C CYS A 12 -1.774 -9.105 -4.588 1.00 0.00 C ATOM 187 O CYS A 12 -1.624 -9.336 -5.788 1.00 0.00 O ATOM 188 CB CYS A 12 -1.270 -6.765 -3.864 1.00 0.00 C ATOM 189 SG CYS A 12 -0.071 -5.720 -2.998 1.00 0.00 S ATOM 0 H CYS A 12 0.976 -7.418 -4.643 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.734 -8.555 -2.799 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.385 -6.429 -4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.249 -6.684 -3.391 1.00 0.00 H new ATOM 194 N HIS A 13 -2.777 -9.607 -3.874 1.00 0.00 N ATOM 195 CA HIS A 13 -3.777 -10.477 -4.483 1.00 0.00 C ATOM 196 C HIS A 13 -4.207 -9.942 -5.845 1.00 0.00 C ATOM 197 O HIS A 13 -3.953 -8.786 -6.179 1.00 0.00 O ATOM 198 CB HIS A 13 -4.999 -10.588 -3.570 1.00 0.00 C ATOM 199 CG HIS A 13 -5.430 -12.027 -3.477 1.00 0.00 C ATOM 200 ND1 HIS A 13 -5.259 -13.093 -4.326 1.00 0.00 N flip ATOM 201 CD2 HIS A 13 -6.139 -12.517 -2.392 1.00 0.00 C flip ATOM 202 CE1 HIS A 13 -5.850 -14.227 -3.777 1.00 0.00 C flip ATOM 203 NE2 HIS A 13 -6.365 -13.825 -2.612 1.00 0.00 N flip ATOM 0 H HIS A 13 -2.918 -9.428 -2.880 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.332 -11.462 -4.620 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.761 -10.204 -2.578 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.814 -9.978 -3.960 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.453 -11.952 -1.527 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.885 -15.219 -4.202 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.868 -14.435 -1.968 1.00 0.00 H new ATOM 211 N ARG A 14 -4.862 -10.797 -6.625 1.00 0.00 N ATOM 212 CA ARG A 14 -5.328 -10.408 -7.951 1.00 0.00 C ATOM 213 C ARG A 14 -6.451 -9.380 -7.847 1.00 0.00 C ATOM 214 O ARG A 14 -6.770 -8.694 -8.819 1.00 0.00 O ATOM 215 CB ARG A 14 -5.830 -11.640 -8.707 1.00 0.00 C ATOM 216 CG ARG A 14 -6.278 -11.234 -10.112 1.00 0.00 C ATOM 217 CD ARG A 14 -6.694 -12.481 -10.896 1.00 0.00 C ATOM 218 NE ARG A 14 -6.977 -12.137 -12.284 1.00 0.00 N ATOM 219 CZ ARG A 14 -6.017 -12.144 -13.202 1.00 0.00 C ATOM 220 NH1 ARG A 14 -4.797 -12.462 -12.867 1.00 0.00 N ATOM 221 NH2 ARG A 14 -6.295 -11.836 -14.439 1.00 0.00 N ATOM 0 H ARG A 14 -5.081 -11.758 -6.363 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.494 -9.962 -8.493 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.040 -12.388 -8.769 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.660 -12.097 -8.168 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.112 -10.535 -10.051 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.468 -10.720 -10.629 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.900 -13.227 -10.854 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.576 -12.929 -10.438 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.928 -11.887 -12.555 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.580 -12.705 -11.900 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.060 -12.467 -13.572 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.250 -11.590 -14.701 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.558 -11.841 -15.144 1.00 0.00 H new ATOM 235 N ASP A 15 -7.045 -9.277 -6.662 1.00 0.00 N ATOM 236 CA ASP A 15 -8.131 -8.328 -6.442 1.00 0.00 C ATOM 237 C ASP A 15 -7.580 -6.922 -6.230 1.00 0.00 C ATOM 238 O ASP A 15 -8.119 -5.948 -6.752 1.00 0.00 O ATOM 239 CB ASP A 15 -8.951 -8.747 -5.220 1.00 0.00 C ATOM 240 CG ASP A 15 -10.006 -9.768 -5.625 1.00 0.00 C ATOM 241 OD1 ASP A 15 -9.767 -10.492 -6.578 1.00 0.00 O ATOM 242 OD2 ASP A 15 -11.039 -9.814 -4.976 1.00 0.00 O ATOM 0 H ASP A 15 -6.795 -9.834 -5.845 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.770 -8.325 -7.325 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.295 -9.172 -4.460 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.430 -7.874 -4.776 1.00 0.00 H new ATOM 247 N MET A 16 -6.500 -6.827 -5.459 1.00 0.00 N ATOM 248 CA MET A 16 -5.880 -5.539 -5.181 1.00 0.00 C ATOM 249 C MET A 16 -5.224 -4.975 -6.438 1.00 0.00 C ATOM 250 O MET A 16 -4.401 -5.637 -7.069 1.00 0.00 O ATOM 251 CB MET A 16 -4.827 -5.700 -4.086 1.00 0.00 C ATOM 252 CG MET A 16 -5.515 -5.833 -2.727 1.00 0.00 C ATOM 253 SD MET A 16 -4.616 -7.031 -1.711 1.00 0.00 S ATOM 254 CE MET A 16 -5.753 -7.033 -0.303 1.00 0.00 C ATOM 0 H MET A 16 -6.039 -7.623 -5.019 1.00 0.00 H new ATOM 0 HA MET A 16 -6.654 -4.847 -4.849 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.215 -6.580 -4.283 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.157 -4.840 -4.083 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.545 -4.865 -2.226 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.548 -6.155 -2.860 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.350 -7.664 0.489 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.873 -6.016 0.069 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.722 -7.421 -0.618 1.00 0.00 H new ATOM 264 N LYS A 17 -5.592 -3.749 -6.792 1.00 0.00 N ATOM 265 CA LYS A 17 -5.030 -3.104 -7.974 1.00 0.00 C ATOM 266 C LYS A 17 -4.371 -1.782 -7.595 1.00 0.00 C ATOM 267 O LYS A 17 -3.982 -0.999 -8.461 1.00 0.00 O ATOM 268 CB LYS A 17 -6.133 -2.848 -9.002 1.00 0.00 C ATOM 269 CG LYS A 17 -6.290 -4.074 -9.904 1.00 0.00 C ATOM 270 CD LYS A 17 -7.185 -3.720 -11.095 1.00 0.00 C ATOM 271 CE LYS A 17 -7.617 -5.000 -11.810 1.00 0.00 C ATOM 272 NZ LYS A 17 -7.888 -4.701 -13.244 1.00 0.00 N ATOM 0 H LYS A 17 -6.272 -3.185 -6.282 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.278 -3.765 -8.405 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.074 -2.634 -8.495 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.888 -1.972 -9.602 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.314 -4.408 -10.256 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.725 -4.900 -9.341 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.061 -3.169 -10.753 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.648 -3.069 -11.785 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.837 -5.757 -11.726 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.510 -5.409 -11.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.182 -5.572 -13.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.646 -3.993 -13.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.025 -4.329 -13.690 1.00 0.00 H new ATOM 286 N PHE A 18 -4.253 -1.538 -6.292 1.00 0.00 N ATOM 287 CA PHE A 18 -3.645 -0.305 -5.807 1.00 0.00 C ATOM 288 C PHE A 18 -2.937 -0.532 -4.477 1.00 0.00 C ATOM 289 O PHE A 18 -3.477 -1.171 -3.575 1.00 0.00 O ATOM 290 CB PHE A 18 -4.718 0.771 -5.633 1.00 0.00 C ATOM 291 CG PHE A 18 -5.554 0.852 -6.887 1.00 0.00 C ATOM 292 CD1 PHE A 18 -5.047 1.486 -8.027 1.00 0.00 C ATOM 293 CD2 PHE A 18 -6.837 0.292 -6.909 1.00 0.00 C ATOM 294 CE1 PHE A 18 -5.822 1.561 -9.190 1.00 0.00 C ATOM 295 CE2 PHE A 18 -7.613 0.367 -8.072 1.00 0.00 C ATOM 296 CZ PHE A 18 -7.106 1.001 -9.213 1.00 0.00 C ATOM 0 H PHE A 18 -4.568 -2.173 -5.559 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.910 0.022 -6.542 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.349 0.535 -4.776 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.252 1.735 -5.430 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.057 1.918 -8.009 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.228 -0.198 -6.029 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.430 2.050 -10.069 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.603 -0.064 -8.089 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.704 1.058 -10.110 1.00 0.00 H new ATOM 306 N CYS A 19 -1.730 0.008 -4.363 1.00 0.00 N ATOM 307 CA CYS A 19 -0.956 -0.123 -3.139 1.00 0.00 C ATOM 308 C CYS A 19 -1.102 1.145 -2.311 1.00 0.00 C ATOM 309 O CYS A 19 -1.138 2.246 -2.860 1.00 0.00 O ATOM 310 CB CYS A 19 0.519 -0.354 -3.470 1.00 0.00 C ATOM 311 SG CYS A 19 0.656 -1.639 -4.736 1.00 0.00 S ATOM 0 H CYS A 19 -1.269 0.539 -5.102 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.327 -0.976 -2.571 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.973 0.571 -3.825 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.062 -0.652 -2.573 1.00 0.00 H new ATOM 316 N TYR A 20 -1.203 0.995 -0.998 1.00 0.00 N ATOM 317 CA TYR A 20 -1.363 2.160 -0.142 1.00 0.00 C ATOM 318 C TYR A 20 -0.308 2.203 0.958 1.00 0.00 C ATOM 319 O TYR A 20 0.146 1.170 1.447 1.00 0.00 O ATOM 320 CB TYR A 20 -2.761 2.166 0.481 1.00 0.00 C ATOM 321 CG TYR A 20 -2.867 1.064 1.508 1.00 0.00 C ATOM 322 CD1 TYR A 20 -2.318 1.244 2.781 1.00 0.00 C ATOM 323 CD2 TYR A 20 -3.520 -0.133 1.188 1.00 0.00 C ATOM 324 CE1 TYR A 20 -2.421 0.227 3.737 1.00 0.00 C ATOM 325 CE2 TYR A 20 -3.622 -1.151 2.144 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.073 -0.970 3.419 1.00 0.00 C ATOM 327 OH TYR A 20 -3.174 -1.972 4.363 1.00 0.00 O ATOM 0 H TYR A 20 -1.178 0.099 -0.511 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.235 3.046 -0.764 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.957 3.131 0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.515 2.028 -0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.815 2.167 3.027 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.945 -0.271 0.205 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.997 0.366 4.721 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.124 -2.075 1.898 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.657 -2.734 3.980 1.00 0.00 H new ATOM 337 N HIS A 21 0.063 3.421 1.342 1.00 0.00 N ATOM 338 CA HIS A 21 1.056 3.626 2.390 1.00 0.00 C ATOM 339 C HIS A 21 0.398 4.273 3.602 1.00 0.00 C ATOM 340 O HIS A 21 0.241 5.492 3.657 1.00 0.00 O ATOM 341 CB HIS A 21 2.178 4.531 1.877 1.00 0.00 C ATOM 342 CG HIS A 21 3.173 4.770 2.979 1.00 0.00 C ATOM 343 ND1 HIS A 21 2.893 4.476 4.304 1.00 0.00 N ATOM 344 CD2 HIS A 21 4.447 5.278 2.970 1.00 0.00 C ATOM 345 CE1 HIS A 21 3.976 4.805 5.031 1.00 0.00 C ATOM 346 NE2 HIS A 21 4.953 5.300 4.267 1.00 0.00 N ATOM 0 H HIS A 21 -0.310 4.282 0.942 1.00 0.00 H new ATOM 0 HA HIS A 21 1.475 2.661 2.675 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.671 4.068 1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.766 5.480 1.533 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.977 5.611 2.090 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.047 4.684 6.102 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.872 5.624 4.569 1.00 0.00 H new ATOM 354 N ASN A 22 0.000 3.450 4.565 1.00 0.00 N ATOM 355 CA ASN A 22 -0.657 3.961 5.760 1.00 0.00 C ATOM 356 C ASN A 22 0.359 4.337 6.834 1.00 0.00 C ATOM 357 O ASN A 22 1.300 3.590 7.104 1.00 0.00 O ATOM 358 CB ASN A 22 -1.621 2.914 6.317 1.00 0.00 C ATOM 359 CG ASN A 22 -2.228 3.410 7.625 1.00 0.00 C ATOM 360 OD1 ASN A 22 -1.471 3.526 8.682 1.00 0.00 O flip ATOM 361 ND2 ASN A 22 -3.423 3.698 7.686 1.00 0.00 N flip ATOM 0 H ASN A 22 0.119 2.437 4.542 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.209 4.858 5.478 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.411 2.713 5.593 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.094 1.974 6.484 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.013 3.607 6.859 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.824 4.028 8.564 1.00 0.00 H new ATOM 368 N THR A 23 0.148 5.495 7.449 1.00 0.00 N ATOM 369 CA THR A 23 1.035 5.964 8.504 1.00 0.00 C ATOM 370 C THR A 23 0.324 5.899 9.851 1.00 0.00 C ATOM 371 O THR A 23 0.963 5.857 10.902 1.00 0.00 O ATOM 372 CB THR A 23 1.476 7.402 8.222 1.00 0.00 C ATOM 373 OG1 THR A 23 0.680 8.298 8.988 1.00 0.00 O ATOM 374 CG2 THR A 23 1.303 7.710 6.734 1.00 0.00 C ATOM 0 H THR A 23 -0.627 6.123 7.236 1.00 0.00 H new ATOM 0 HA THR A 23 1.915 5.321 8.532 1.00 0.00 H new ATOM 0 HB THR A 23 2.525 7.520 8.495 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.267 8.073 8.874 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.618 8.735 6.536 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.913 7.023 6.147 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.255 7.592 6.457 1.00 0.00 H new ATOM 382 N GLY A 24 -1.006 5.887 9.808 1.00 0.00 N ATOM 383 CA GLY A 24 -1.802 5.821 11.029 1.00 0.00 C ATOM 384 C GLY A 24 -1.523 7.017 11.934 1.00 0.00 C ATOM 385 O GLY A 24 -1.016 8.044 11.482 1.00 0.00 O ATOM 0 H GLY A 24 -1.551 5.922 8.947 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.862 5.793 10.775 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.578 4.897 11.563 1.00 0.00 H new ATOM 389 N MET A 25 -1.857 6.874 13.212 1.00 0.00 N ATOM 390 CA MET A 25 -1.641 7.945 14.176 1.00 0.00 C ATOM 391 C MET A 25 -0.160 8.068 14.520 1.00 0.00 C ATOM 392 O MET A 25 0.590 7.095 14.428 1.00 0.00 O ATOM 393 CB MET A 25 -2.439 7.663 15.452 1.00 0.00 C ATOM 394 CG MET A 25 -3.904 8.045 15.235 1.00 0.00 C ATOM 395 SD MET A 25 -4.905 7.384 16.590 1.00 0.00 S ATOM 396 CE MET A 25 -5.525 5.923 15.722 1.00 0.00 C ATOM 0 H MET A 25 -2.277 6.030 13.603 1.00 0.00 H new ATOM 0 HA MET A 25 -1.978 8.882 13.732 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.363 6.608 15.715 1.00 0.00 H new ATOM 0 HB3 MET A 25 -2.024 8.230 16.285 1.00 0.00 H new ATOM 0 HG2 MET A 25 -4.005 9.129 15.189 1.00 0.00 H new ATOM 0 HG3 MET A 25 -4.257 7.651 14.282 1.00 0.00 H new ATOM 0 HE1 MET A 25 -6.178 5.356 16.385 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.085 6.234 14.840 1.00 0.00 H new ATOM 0 HE3 MET A 25 -4.686 5.298 15.417 1.00 0.00 H new ATOM 406 N PRO A 26 0.268 9.237 14.912 1.00 0.00 N ATOM 407 CA PRO A 26 1.686 9.495 15.282 1.00 0.00 C ATOM 408 C PRO A 26 2.294 8.338 16.071 1.00 0.00 C ATOM 409 O PRO A 26 1.582 7.439 16.520 1.00 0.00 O ATOM 410 CB PRO A 26 1.599 10.759 16.136 1.00 0.00 C ATOM 411 CG PRO A 26 0.394 11.492 15.641 1.00 0.00 C ATOM 412 CD PRO A 26 -0.560 10.447 15.048 1.00 0.00 C ATOM 0 HA PRO A 26 2.331 9.605 14.410 1.00 0.00 H new ATOM 0 HB2 PRO A 26 1.502 10.513 17.193 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.498 11.366 16.032 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.087 12.035 16.454 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.674 12.229 14.888 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.415 10.273 15.701 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.955 10.770 14.085 1.00 0.00 H new ATOM 420 N PHE A 27 3.614 8.367 16.238 1.00 0.00 N ATOM 421 CA PHE A 27 4.303 7.313 16.977 1.00 0.00 C ATOM 422 C PHE A 27 3.387 6.725 18.044 1.00 0.00 C ATOM 423 O PHE A 27 3.031 7.398 19.011 1.00 0.00 O ATOM 424 CB PHE A 27 5.565 7.876 17.637 1.00 0.00 C ATOM 425 CG PHE A 27 6.484 6.741 18.025 1.00 0.00 C ATOM 426 CD1 PHE A 27 7.241 6.086 17.046 1.00 0.00 C ATOM 427 CD2 PHE A 27 6.580 6.344 19.365 1.00 0.00 C ATOM 428 CE1 PHE A 27 8.093 5.036 17.405 1.00 0.00 C ATOM 429 CE2 PHE A 27 7.433 5.293 19.725 1.00 0.00 C ATOM 430 CZ PHE A 27 8.190 4.638 18.745 1.00 0.00 C ATOM 0 H PHE A 27 4.223 9.101 15.876 1.00 0.00 H new ATOM 0 HA PHE A 27 4.582 6.525 16.277 1.00 0.00 H new ATOM 0 HB2 PHE A 27 6.075 8.552 16.951 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.298 8.458 18.519 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.167 6.392 16.013 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.996 6.848 20.121 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.676 4.532 16.649 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.507 4.988 20.758 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.848 3.827 19.022 1.00 0.00 H new ATOM 440 N ARG A 28 3.004 5.465 17.860 1.00 0.00 N ATOM 441 CA ARG A 28 2.125 4.798 18.814 1.00 0.00 C ATOM 442 C ARG A 28 2.649 3.403 19.148 1.00 0.00 C ATOM 443 O ARG A 28 2.427 2.897 20.248 1.00 0.00 O ATOM 444 CB ARG A 28 0.711 4.691 18.233 1.00 0.00 C ATOM 445 CG ARG A 28 -0.278 5.417 19.149 1.00 0.00 C ATOM 446 CD ARG A 28 -1.616 5.585 18.426 1.00 0.00 C ATOM 447 NE ARG A 28 -1.935 4.382 17.666 1.00 0.00 N ATOM 448 CZ ARG A 28 -2.417 3.298 18.266 1.00 0.00 C ATOM 449 NH1 ARG A 28 -2.611 3.300 19.557 1.00 0.00 N ATOM 450 NH2 ARG A 28 -2.698 2.233 17.566 1.00 0.00 N ATOM 0 H ARG A 28 3.286 4.890 17.066 1.00 0.00 H new ATOM 0 HA ARG A 28 2.099 5.389 19.729 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.684 5.126 17.234 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.427 3.644 18.132 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.419 4.852 20.070 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.120 6.392 19.431 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.406 5.786 19.150 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.570 6.444 17.757 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.786 4.372 16.657 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.393 4.133 20.104 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.981 2.469 20.018 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.548 2.232 16.557 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.068 1.402 18.028 1.00 0.00 H new ATOM 464 N ASN A 29 3.341 2.786 18.196 1.00 0.00 N ATOM 465 CA ASN A 29 3.885 1.449 18.410 1.00 0.00 C ATOM 466 C ASN A 29 5.256 1.308 17.754 1.00 0.00 C ATOM 467 O ASN A 29 6.273 1.692 18.332 1.00 0.00 O ATOM 468 CB ASN A 29 2.931 0.398 17.837 1.00 0.00 C ATOM 469 CG ASN A 29 2.077 1.014 16.735 1.00 0.00 C ATOM 470 OD1 ASN A 29 1.158 1.784 17.016 1.00 0.00 O ATOM 471 ND2 ASN A 29 2.324 0.719 15.488 1.00 0.00 N ATOM 0 H ASN A 29 3.537 3.185 17.278 1.00 0.00 H new ATOM 0 HA ASN A 29 3.995 1.294 19.483 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.499 -0.443 17.440 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.291 0.006 18.628 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.756 1.126 14.745 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.085 0.081 15.256 1.00 0.00 H new ATOM 478 N LEU A 30 5.278 0.750 16.547 1.00 0.00 N ATOM 479 CA LEU A 30 6.532 0.557 15.827 1.00 0.00 C ATOM 480 C LEU A 30 6.829 1.748 14.921 1.00 0.00 C ATOM 481 O LEU A 30 6.410 2.872 15.197 1.00 0.00 O ATOM 482 CB LEU A 30 6.460 -0.719 14.987 1.00 0.00 C ATOM 483 CG LEU A 30 6.046 -1.893 15.874 1.00 0.00 C ATOM 484 CD1 LEU A 30 5.205 -2.877 15.058 1.00 0.00 C ATOM 485 CD2 LEU A 30 7.295 -2.605 16.398 1.00 0.00 C ATOM 0 H LEU A 30 4.448 0.426 16.050 1.00 0.00 H new ATOM 0 HA LEU A 30 7.335 0.468 16.559 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.743 -0.593 14.176 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.428 -0.920 14.529 1.00 0.00 H new ATOM 0 HG LEU A 30 5.460 -1.522 16.715 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.910 -3.714 15.690 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.314 -2.372 14.685 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.792 -3.247 14.217 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.998 -3.442 17.030 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.882 -2.975 15.558 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.895 -1.906 16.980 1.00 0.00 H new ATOM 497 N LYS A 31 7.558 1.492 13.839 1.00 0.00 N ATOM 498 CA LYS A 31 7.914 2.547 12.897 1.00 0.00 C ATOM 499 C LYS A 31 6.715 2.927 12.033 1.00 0.00 C ATOM 500 O LYS A 31 6.873 3.345 10.886 1.00 0.00 O ATOM 501 CB LYS A 31 9.062 2.080 11.998 1.00 0.00 C ATOM 502 CG LYS A 31 10.383 2.148 12.768 1.00 0.00 C ATOM 503 CD LYS A 31 10.532 0.902 13.643 1.00 0.00 C ATOM 504 CE LYS A 31 11.131 1.293 14.996 1.00 0.00 C ATOM 505 NZ LYS A 31 11.933 0.157 15.529 1.00 0.00 N ATOM 0 H LYS A 31 7.912 0.567 13.594 1.00 0.00 H new ATOM 0 HA LYS A 31 8.228 3.422 13.467 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.880 1.060 11.660 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.117 2.706 11.107 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.218 2.217 12.071 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.409 3.045 13.387 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.561 0.428 13.787 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.172 0.172 13.148 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.760 2.176 14.886 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.337 1.552 15.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.341 0.421 16.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.320 -0.675 15.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.699 -0.070 14.863 1.00 0.00 H new ATOM 519 N LEU A 32 5.517 2.783 12.591 1.00 0.00 N ATOM 520 CA LEU A 32 4.300 3.118 11.861 1.00 0.00 C ATOM 521 C LEU A 32 4.382 2.622 10.420 1.00 0.00 C ATOM 522 O LEU A 32 4.527 3.414 9.488 1.00 0.00 O ATOM 523 CB LEU A 32 4.091 4.634 11.863 1.00 0.00 C ATOM 524 CG LEU A 32 3.964 5.134 13.304 1.00 0.00 C ATOM 525 CD1 LEU A 32 4.081 6.661 13.327 1.00 0.00 C ATOM 526 CD2 LEU A 32 2.603 4.720 13.873 1.00 0.00 C ATOM 0 H LEU A 32 5.363 2.439 13.539 1.00 0.00 H new ATOM 0 HA LEU A 32 3.460 2.631 12.355 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.928 5.127 11.369 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.194 4.888 11.299 1.00 0.00 H new ATOM 0 HG LEU A 32 4.759 4.698 13.909 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.991 7.017 14.353 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.049 6.958 12.924 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.287 7.096 12.721 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.514 5.077 14.899 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.808 5.155 13.267 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.518 3.633 13.858 1.00 0.00 H new ATOM 538 N ILE A 33 4.287 1.309 10.243 1.00 0.00 N ATOM 539 CA ILE A 33 4.349 0.721 8.908 1.00 0.00 C ATOM 540 C ILE A 33 3.148 -0.187 8.667 1.00 0.00 C ATOM 541 O ILE A 33 3.206 -1.390 8.924 1.00 0.00 O ATOM 542 CB ILE A 33 5.640 -0.083 8.747 1.00 0.00 C ATOM 543 CG1 ILE A 33 6.834 0.874 8.692 1.00 0.00 C ATOM 544 CG2 ILE A 33 5.578 -0.895 7.452 1.00 0.00 C ATOM 545 CD1 ILE A 33 7.031 1.363 7.255 1.00 0.00 C ATOM 0 H ILE A 33 4.168 0.635 11.000 1.00 0.00 H new ATOM 0 HA ILE A 33 4.333 1.529 8.176 1.00 0.00 H new ATOM 0 HB ILE A 33 5.754 -0.759 9.594 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.665 1.722 9.356 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.734 0.369 9.042 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.498 -1.468 7.337 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.728 -1.577 7.490 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.463 -0.220 6.604 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.881 2.044 7.216 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.219 0.510 6.603 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.133 1.883 6.921 1.00 0.00 H new ATOM 557 N LEU A 34 2.061 0.395 8.172 1.00 0.00 N ATOM 558 CA LEU A 34 0.851 -0.373 7.898 1.00 0.00 C ATOM 559 C LEU A 34 0.605 -0.461 6.397 1.00 0.00 C ATOM 560 O LEU A 34 -0.519 -0.696 5.954 1.00 0.00 O ATOM 561 CB LEU A 34 -0.351 0.288 8.576 1.00 0.00 C ATOM 562 CG LEU A 34 -0.399 -0.121 10.048 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.121 0.960 10.853 1.00 0.00 C ATOM 564 CD2 LEU A 34 -1.153 -1.445 10.185 1.00 0.00 C ATOM 0 H LEU A 34 1.992 1.389 7.953 1.00 0.00 H new ATOM 0 HA LEU A 34 0.983 -1.380 8.294 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.278 1.372 8.492 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.272 -0.009 8.075 1.00 0.00 H new ATOM 0 HG LEU A 34 0.617 -0.240 10.425 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.156 0.669 11.903 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.586 1.905 10.755 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.137 1.078 10.475 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.187 -1.737 11.235 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.169 -1.326 9.808 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.641 -2.217 9.610 1.00 0.00 H new ATOM 576 N GLN A 35 1.664 -0.267 5.622 1.00 0.00 N ATOM 577 CA GLN A 35 1.558 -0.321 4.168 1.00 0.00 C ATOM 578 C GLN A 35 0.917 -1.630 3.718 1.00 0.00 C ATOM 579 O GLN A 35 1.271 -2.706 4.197 1.00 0.00 O ATOM 580 CB GLN A 35 2.945 -0.188 3.539 1.00 0.00 C ATOM 581 CG GLN A 35 3.853 -1.302 4.062 1.00 0.00 C ATOM 582 CD GLN A 35 5.310 -0.966 3.767 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.593 -0.084 2.955 1.00 0.00 O ATOM 584 NE2 GLN A 35 6.259 -1.619 4.379 1.00 0.00 N ATOM 0 H GLN A 35 2.602 -0.072 5.972 1.00 0.00 H new ATOM 0 HA GLN A 35 0.928 0.506 3.841 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.870 -0.245 2.453 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.372 0.786 3.778 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.710 -1.426 5.135 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.587 -2.250 3.593 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.024 -2.349 5.051 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.236 -1.399 4.185 1.00 0.00 H new ATOM 593 N GLY A 36 -0.029 -1.525 2.790 1.00 0.00 N ATOM 594 CA GLY A 36 -0.718 -2.700 2.270 1.00 0.00 C ATOM 595 C GLY A 36 -1.444 -2.365 0.973 1.00 0.00 C ATOM 596 O GLY A 36 -1.416 -1.222 0.517 1.00 0.00 O ATOM 0 H GLY A 36 -0.335 -0.641 2.384 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -0.000 -3.501 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.431 -3.067 3.008 1.00 0.00 H new ATOM 600 N CYS A 37 -2.094 -3.362 0.378 1.00 0.00 N ATOM 601 CA CYS A 37 -2.818 -3.140 -0.868 1.00 0.00 C ATOM 602 C CYS A 37 -4.322 -3.172 -0.635 1.00 0.00 C ATOM 603 O CYS A 37 -4.797 -3.710 0.364 1.00 0.00 O ATOM 604 CB CYS A 37 -2.441 -4.203 -1.903 1.00 0.00 C ATOM 605 SG CYS A 37 -1.027 -5.160 -1.307 1.00 0.00 S ATOM 0 H CYS A 37 -2.134 -4.317 0.733 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.540 -2.155 -1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.289 -4.864 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.197 -3.728 -2.853 1.00 0.00 H new ATOM 610 N SER A 38 -5.067 -2.591 -1.570 1.00 0.00 N ATOM 611 CA SER A 38 -6.520 -2.556 -1.463 1.00 0.00 C ATOM 612 C SER A 38 -7.152 -2.283 -2.825 1.00 0.00 C ATOM 613 O SER A 38 -6.571 -1.589 -3.661 1.00 0.00 O ATOM 614 CB SER A 38 -6.944 -1.472 -0.473 1.00 0.00 C ATOM 615 OG SER A 38 -8.332 -1.605 -0.198 1.00 0.00 O ATOM 0 H SER A 38 -4.691 -2.141 -2.405 1.00 0.00 H new ATOM 0 HA SER A 38 -6.863 -3.527 -1.106 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.369 -1.560 0.449 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.736 -0.485 -0.886 1.00 0.00 H new ATOM 0 HG SER A 38 -8.607 -0.912 0.438 1.00 0.00 H new ATOM 621 N SER A 39 -8.342 -2.831 -3.040 1.00 0.00 N ATOM 622 CA SER A 39 -9.043 -2.639 -4.305 1.00 0.00 C ATOM 623 C SER A 39 -9.820 -1.327 -4.291 1.00 0.00 C ATOM 624 O SER A 39 -10.327 -0.884 -5.321 1.00 0.00 O ATOM 625 CB SER A 39 -10.004 -3.803 -4.549 1.00 0.00 C ATOM 626 OG SER A 39 -9.859 -4.259 -5.887 1.00 0.00 O ATOM 0 H SER A 39 -8.839 -3.408 -2.361 1.00 0.00 H new ATOM 0 HA SER A 39 -8.307 -2.603 -5.108 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.795 -4.614 -3.852 1.00 0.00 H new ATOM 0 HB3 SER A 39 -11.031 -3.485 -4.370 1.00 0.00 H new ATOM 0 HG SER A 39 -8.940 -4.569 -6.029 1.00 0.00 H new ATOM 632 N SER A 40 -9.908 -0.711 -3.117 1.00 0.00 N ATOM 633 CA SER A 40 -10.625 0.549 -2.979 1.00 0.00 C ATOM 634 C SER A 40 -9.921 1.459 -1.976 1.00 0.00 C ATOM 635 O SER A 40 -10.520 1.890 -0.990 1.00 0.00 O ATOM 636 CB SER A 40 -12.057 0.287 -2.514 1.00 0.00 C ATOM 637 OG SER A 40 -12.496 -0.961 -3.033 1.00 0.00 O ATOM 0 H SER A 40 -9.494 -1.062 -2.253 1.00 0.00 H new ATOM 0 HA SER A 40 -10.644 1.043 -3.951 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.102 0.278 -1.425 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.715 1.087 -2.854 1.00 0.00 H new ATOM 0 HG SER A 40 -13.414 -1.134 -2.736 1.00 0.00 H new ATOM 643 N CYS A 41 -8.649 1.747 -2.234 1.00 0.00 N ATOM 644 CA CYS A 41 -7.876 2.606 -1.344 1.00 0.00 C ATOM 645 C CYS A 41 -8.342 4.054 -1.463 1.00 0.00 C ATOM 646 O CYS A 41 -8.240 4.663 -2.528 1.00 0.00 O ATOM 647 CB CYS A 41 -6.389 2.514 -1.691 1.00 0.00 C ATOM 648 SG CYS A 41 -5.456 3.658 -0.643 1.00 0.00 S ATOM 0 H CYS A 41 -8.135 1.402 -3.045 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.029 2.270 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.032 1.495 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.234 2.757 -2.742 1.00 0.00 H new ATOM 653 N SER A 42 -8.853 4.598 -0.363 1.00 0.00 N ATOM 654 CA SER A 42 -9.335 5.973 -0.356 1.00 0.00 C ATOM 655 C SER A 42 -8.219 6.936 0.035 1.00 0.00 C ATOM 656 O SER A 42 -7.986 7.184 1.218 1.00 0.00 O ATOM 657 CB SER A 42 -10.496 6.113 0.628 1.00 0.00 C ATOM 658 OG SER A 42 -10.296 5.223 1.718 1.00 0.00 O ATOM 0 H SER A 42 -8.943 4.111 0.529 1.00 0.00 H new ATOM 0 HA SER A 42 -9.675 6.221 -1.361 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.561 7.140 0.989 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.439 5.890 0.130 1.00 0.00 H new ATOM 0 HG SER A 42 -11.038 5.311 2.352 1.00 0.00 H new ATOM 664 N GLU A 43 -7.535 7.478 -0.968 1.00 0.00 N ATOM 665 CA GLU A 43 -6.447 8.417 -0.719 1.00 0.00 C ATOM 666 C GLU A 43 -6.747 9.271 0.510 1.00 0.00 C ATOM 667 O GLU A 43 -7.760 9.968 0.557 1.00 0.00 O ATOM 668 CB GLU A 43 -6.254 9.326 -1.934 1.00 0.00 C ATOM 669 CG GLU A 43 -5.909 8.481 -3.161 1.00 0.00 C ATOM 670 CD GLU A 43 -4.440 8.671 -3.527 1.00 0.00 C ATOM 671 OE1 GLU A 43 -3.945 9.773 -3.351 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.832 7.714 -3.976 1.00 0.00 O ATOM 0 H GLU A 43 -7.713 7.285 -1.954 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.535 7.847 -0.540 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.162 9.899 -2.119 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.458 10.044 -1.740 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.109 7.429 -2.957 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.542 8.768 -4.001 1.00 0.00 H new ATOM 679 N THR A 44 -5.859 9.212 1.501 1.00 0.00 N ATOM 680 CA THR A 44 -6.038 9.986 2.727 1.00 0.00 C ATOM 681 C THR A 44 -4.684 10.342 3.336 1.00 0.00 C ATOM 682 O THR A 44 -3.702 9.622 3.155 1.00 0.00 O ATOM 683 CB THR A 44 -6.853 9.176 3.743 1.00 0.00 C ATOM 684 OG1 THR A 44 -6.510 7.803 3.631 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.354 9.346 3.480 1.00 0.00 C ATOM 0 H THR A 44 -5.014 8.641 1.479 1.00 0.00 H new ATOM 0 HA THR A 44 -6.570 10.904 2.480 1.00 0.00 H new ATOM 0 HB THR A 44 -6.627 9.537 4.746 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.615 7.720 3.241 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.919 8.765 4.209 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.622 10.399 3.568 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.589 8.995 2.475 1.00 0.00 H new ATOM 693 N GLU A 45 -4.640 11.459 4.058 1.00 0.00 N ATOM 694 CA GLU A 45 -3.402 11.906 4.689 1.00 0.00 C ATOM 695 C GLU A 45 -2.799 10.800 5.550 1.00 0.00 C ATOM 696 O GLU A 45 -1.579 10.686 5.664 1.00 0.00 O ATOM 697 CB GLU A 45 -3.673 13.137 5.555 1.00 0.00 C ATOM 698 CG GLU A 45 -2.561 14.166 5.346 1.00 0.00 C ATOM 699 CD GLU A 45 -2.759 15.348 6.290 1.00 0.00 C ATOM 700 OE1 GLU A 45 -3.433 15.175 7.292 1.00 0.00 O ATOM 701 OE2 GLU A 45 -2.235 16.410 5.996 1.00 0.00 O ATOM 0 H GLU A 45 -5.442 12.068 4.220 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.692 12.161 3.902 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.638 13.572 5.295 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.725 12.851 6.606 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.590 13.705 5.526 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.564 14.511 4.312 1.00 0.00 H new ATOM 708 N ASN A 46 -3.660 9.987 6.154 1.00 0.00 N ATOM 709 CA ASN A 46 -3.195 8.894 7.000 1.00 0.00 C ATOM 710 C ASN A 46 -3.017 7.627 6.173 1.00 0.00 C ATOM 711 O ASN A 46 -2.450 6.639 6.643 1.00 0.00 O ATOM 712 CB ASN A 46 -4.197 8.637 8.127 1.00 0.00 C ATOM 713 CG ASN A 46 -3.455 8.385 9.436 1.00 0.00 C ATOM 714 OD1 ASN A 46 -2.303 7.949 9.424 1.00 0.00 O ATOM 715 ND2 ASN A 46 -4.049 8.635 10.570 1.00 0.00 N ATOM 0 H ASN A 46 -4.674 10.063 6.075 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.235 9.174 7.433 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.863 9.493 8.236 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.821 7.778 7.881 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.560 8.470 11.449 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.003 8.996 10.577 1.00 0.00 H new ATOM 722 N ASN A 47 -3.504 7.663 4.938 1.00 0.00 N ATOM 723 CA ASN A 47 -3.395 6.515 4.049 1.00 0.00 C ATOM 724 C ASN A 47 -3.470 6.954 2.593 1.00 0.00 C ATOM 725 O ASN A 47 -4.519 7.384 2.116 1.00 0.00 O ATOM 726 CB ASN A 47 -4.511 5.515 4.350 1.00 0.00 C ATOM 727 CG ASN A 47 -4.588 4.469 3.245 1.00 0.00 C ATOM 728 OD1 ASN A 47 -3.946 3.341 3.380 1.00 0.00 O flip ATOM 729 ND2 ASN A 47 -5.252 4.683 2.230 1.00 0.00 N flip ATOM 0 H ASN A 47 -3.976 8.471 4.532 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.430 6.038 4.217 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.327 5.030 5.309 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.464 6.037 4.435 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.754 5.565 2.125 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.300 3.978 1.494 1.00 0.00 H new ATOM 736 N LYS A 48 -2.345 6.846 1.894 1.00 0.00 N ATOM 737 CA LYS A 48 -2.284 7.239 0.488 1.00 0.00 C ATOM 738 C LYS A 48 -2.344 6.011 -0.416 1.00 0.00 C ATOM 739 O LYS A 48 -2.073 4.898 0.025 1.00 0.00 O ATOM 740 CB LYS A 48 -0.992 8.012 0.217 1.00 0.00 C ATOM 741 CG LYS A 48 -0.832 9.123 1.257 1.00 0.00 C ATOM 742 CD LYS A 48 -1.251 10.460 0.645 1.00 0.00 C ATOM 743 CE LYS A 48 -0.090 11.033 -0.170 1.00 0.00 C ATOM 744 NZ LYS A 48 -0.460 12.385 -0.676 1.00 0.00 N ATOM 0 H LYS A 48 -1.467 6.492 2.274 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.141 7.877 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.137 7.337 0.257 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.015 8.439 -0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.442 8.905 2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.203 9.174 1.594 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.124 10.323 0.007 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.537 11.158 1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.806 11.096 0.448 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.144 10.372 -1.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.328 12.776 -1.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.304 12.311 -1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.663 13.013 0.128 1.00 0.00 H new ATOM 758 N CYS A 49 -2.701 6.222 -1.681 1.00 0.00 N ATOM 759 CA CYS A 49 -2.793 5.121 -2.639 1.00 0.00 C ATOM 760 C CYS A 49 -1.904 5.385 -3.852 1.00 0.00 C ATOM 761 O CYS A 49 -1.816 6.514 -4.335 1.00 0.00 O ATOM 762 CB CYS A 49 -4.243 4.946 -3.096 1.00 0.00 C ATOM 763 SG CYS A 49 -5.358 5.356 -1.731 1.00 0.00 S ATOM 0 H CYS A 49 -2.930 7.139 -2.065 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.453 4.210 -2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.446 5.590 -3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.412 3.920 -3.422 1.00 0.00 H new ATOM 768 N CYS A 50 -1.250 4.335 -4.338 1.00 0.00 N ATOM 769 CA CYS A 50 -0.371 4.462 -5.496 1.00 0.00 C ATOM 770 C CYS A 50 -0.506 3.246 -6.407 1.00 0.00 C ATOM 771 O CYS A 50 -0.866 2.158 -5.956 1.00 0.00 O ATOM 772 CB CYS A 50 1.082 4.595 -5.039 1.00 0.00 C ATOM 773 SG CYS A 50 1.474 3.258 -3.883 1.00 0.00 S ATOM 0 H CYS A 50 -1.311 3.393 -3.952 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.661 5.354 -6.050 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.750 4.555 -5.899 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.237 5.562 -4.560 1.00 0.00 H new ATOM 778 N SER A 51 -0.209 3.437 -7.688 1.00 0.00 N ATOM 779 CA SER A 51 -0.294 2.346 -8.654 1.00 0.00 C ATOM 780 C SER A 51 0.989 2.261 -9.473 1.00 0.00 C ATOM 781 O SER A 51 0.964 1.911 -10.653 1.00 0.00 O ATOM 782 CB SER A 51 -1.485 2.561 -9.589 1.00 0.00 C ATOM 783 OG SER A 51 -2.380 3.498 -9.003 1.00 0.00 O ATOM 0 H SER A 51 0.091 4.330 -8.080 1.00 0.00 H new ATOM 0 HA SER A 51 -0.430 1.412 -8.108 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.141 2.926 -10.557 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.997 1.615 -9.768 1.00 0.00 H new ATOM 0 HG SER A 51 -3.144 3.639 -9.601 1.00 0.00 H new ATOM 789 N THR A 52 2.111 2.587 -8.839 1.00 0.00 N ATOM 790 CA THR A 52 3.402 2.546 -9.516 1.00 0.00 C ATOM 791 C THR A 52 4.255 1.406 -8.973 1.00 0.00 C ATOM 792 O THR A 52 5.481 1.424 -9.088 1.00 0.00 O ATOM 793 CB THR A 52 4.137 3.873 -9.318 1.00 0.00 C ATOM 794 OG1 THR A 52 3.198 4.885 -8.983 1.00 0.00 O ATOM 795 CG2 THR A 52 4.864 4.258 -10.607 1.00 0.00 C ATOM 0 H THR A 52 2.153 2.881 -7.863 1.00 0.00 H new ATOM 0 HA THR A 52 3.229 2.381 -10.579 1.00 0.00 H new ATOM 0 HB THR A 52 4.865 3.767 -8.513 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.666 5.736 -8.854 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.386 5.204 -10.462 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.584 3.482 -10.864 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.140 4.364 -11.415 1.00 0.00 H new ATOM 803 N ASP A 53 3.597 0.417 -8.379 1.00 0.00 N ATOM 804 CA ASP A 53 4.302 -0.729 -7.816 1.00 0.00 C ATOM 805 C ASP A 53 5.410 -0.267 -6.875 1.00 0.00 C ATOM 806 O ASP A 53 5.908 0.854 -6.990 1.00 0.00 O ATOM 807 CB ASP A 53 4.902 -1.577 -8.939 1.00 0.00 C ATOM 808 CG ASP A 53 4.148 -1.327 -10.240 1.00 0.00 C ATOM 809 OD1 ASP A 53 2.939 -1.495 -10.243 1.00 0.00 O ATOM 810 OD2 ASP A 53 4.789 -0.972 -11.216 1.00 0.00 O ATOM 0 H ASP A 53 2.583 0.385 -8.275 1.00 0.00 H new ATOM 0 HA ASP A 53 3.589 -1.329 -7.251 1.00 0.00 H new ATOM 0 HB2 ASP A 53 5.956 -1.332 -9.067 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.850 -2.633 -8.676 1.00 0.00 H new ATOM 815 N ARG A 54 5.793 -1.136 -5.948 1.00 0.00 N ATOM 816 CA ARG A 54 6.844 -0.804 -4.994 1.00 0.00 C ATOM 817 C ARG A 54 6.795 0.680 -4.640 1.00 0.00 C ATOM 818 O ARG A 54 7.804 1.270 -4.256 1.00 0.00 O ATOM 819 CB ARG A 54 8.211 -1.147 -5.587 1.00 0.00 C ATOM 820 CG ARG A 54 9.268 -1.155 -4.479 1.00 0.00 C ATOM 821 CD ARG A 54 10.593 -0.639 -5.038 1.00 0.00 C ATOM 822 NE ARG A 54 11.708 -1.150 -4.248 1.00 0.00 N ATOM 823 CZ ARG A 54 12.830 -1.577 -4.823 1.00 0.00 C ATOM 824 NH1 ARG A 54 12.957 -1.545 -6.123 1.00 0.00 N ATOM 825 NH2 ARG A 54 13.807 -2.029 -4.085 1.00 0.00 N ATOM 0 H ARG A 54 5.396 -2.069 -5.836 1.00 0.00 H new ATOM 0 HA ARG A 54 6.686 -1.387 -4.086 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.173 -2.122 -6.073 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.479 -0.419 -6.353 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.943 -0.530 -3.647 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.394 -2.165 -4.089 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.703 -0.949 -6.077 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.600 0.451 -5.028 1.00 0.00 H new ATOM 0 HE ARG A 54 11.626 -1.181 -3.232 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.195 -1.192 -6.701 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.819 -1.873 -6.559 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.710 -2.055 -3.070 1.00 0.00 H new ATOM 0 HH22 ARG A 54 14.668 -2.357 -4.523 1.00 0.00 H new ATOM 839 N CYS A 55 5.616 1.278 -4.775 1.00 0.00 N ATOM 840 CA CYS A 55 5.450 2.693 -4.467 1.00 0.00 C ATOM 841 C CYS A 55 5.314 2.901 -2.962 1.00 0.00 C ATOM 842 O CYS A 55 5.873 3.844 -2.402 1.00 0.00 O ATOM 843 CB CYS A 55 4.208 3.237 -5.173 1.00 0.00 C ATOM 844 SG CYS A 55 2.813 2.121 -4.881 1.00 0.00 S ATOM 0 H CYS A 55 4.768 0.809 -5.093 1.00 0.00 H new ATOM 0 HA CYS A 55 6.332 3.229 -4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.973 4.235 -4.802 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.396 3.330 -6.243 1.00 0.00 H new ATOM 849 N ASN A 56 4.568 2.013 -2.314 1.00 0.00 N ATOM 850 CA ASN A 56 4.360 2.102 -0.873 1.00 0.00 C ATOM 851 C ASN A 56 5.619 1.683 -0.120 1.00 0.00 C ATOM 852 O ASN A 56 5.593 0.741 0.672 1.00 0.00 O ATOM 853 CB ASN A 56 3.196 1.200 -0.461 1.00 0.00 C ATOM 854 CG ASN A 56 3.538 -0.254 -0.764 1.00 0.00 C ATOM 855 OD1 ASN A 56 4.651 -0.535 -1.387 1.00 0.00 O flip ATOM 856 ND2 ASN A 56 2.774 -1.158 -0.423 1.00 0.00 N flip ATOM 0 H ASN A 56 4.099 1.226 -2.762 1.00 0.00 H new ATOM 0 HA ASN A 56 4.129 3.137 -0.621 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.989 1.321 0.602 1.00 0.00 H new ATOM 0 HB3 ASN A 56 2.292 1.490 -0.997 1.00 0.00 H new ATOM 0 HD21 ASN A 56 1.906 -0.935 0.063 1.00 0.00 H new ATOM 0 HD22 ASN A 56 3.010 -2.129 -0.627 1.00 0.00 H new ATOM 863 N LYS A 57 6.719 2.388 -0.369 1.00 0.00 N ATOM 864 CA LYS A 57 7.979 2.076 0.296 1.00 0.00 C ATOM 865 C LYS A 57 7.934 2.511 1.758 1.00 0.00 C ATOM 866 O LYS A 57 8.055 1.651 2.615 1.00 0.00 O ATOM 867 CB LYS A 57 9.136 2.782 -0.412 1.00 0.00 C ATOM 868 CG LYS A 57 10.395 2.690 0.453 1.00 0.00 C ATOM 869 CD LYS A 57 11.634 2.679 -0.443 1.00 0.00 C ATOM 870 CE LYS A 57 12.885 2.490 0.417 1.00 0.00 C ATOM 871 NZ LYS A 57 13.965 1.876 -0.404 1.00 0.00 N ATOM 872 OXT LYS A 57 7.779 3.696 1.997 1.00 0.00 O ATOM 0 H LYS A 57 6.763 3.172 -1.020 1.00 0.00 H new ATOM 0 HA LYS A 57 8.133 0.998 0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 57 9.316 2.323 -1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.882 3.826 -0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 57 10.439 3.535 1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 57 10.365 1.786 1.061 1.00 0.00 H new ATOM 0 HD2 LYS A 57 11.559 1.875 -1.176 1.00 0.00 H new ATOM 0 HD3 LYS A 57 11.701 3.613 -1.000 1.00 0.00 H new ATOM 0 HE2 LYS A 57 13.216 3.450 0.812 1.00 0.00 H new ATOM 0 HE3 LYS A 57 12.658 1.854 1.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 14.815 1.748 0.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 13.647 0.952 -0.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 14.188 2.499 -1.207 1.00 0.00 H new TER 886 LYS A 57