USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 411 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 39 HIS :FLIP no HE2:sc= -0.548 X(o=-0.86,f=-0.56) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc=-0.00817 F(o=-1.1,f=-0.56) USER MOD Set 2.1: A 11 ASN : amide:sc= -2.72 K(o=-2.3,f=-4.3!) USER MOD Set 2.2: A 28 SER OG : rot 35:sc= 0.429 USER MOD Set 3.1: A 7 SER OG : rot -149:sc= 0.793 USER MOD Set 3.2: A 12 THR OG1 : rot -82:sc= 1.06 USER MOD Single : A 1 LYS N :NH3+ 151:sc= 0.0131 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 176:sc= 0.276 (180deg=0.271) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.0059 X(o=-0.0059,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 111:sc= 1.44 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.843 K(o=-0.84,f=-1.4) USER MOD Single : A 22 HIS : no HD1:sc= -0.0668 X(o=-0.067,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.0838 X(o=-0.084,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.105 F(o=-1,f=-0.1) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -2.86 K(o=-2.9,f=-5.3!) USER MOD Single : A 47 HIS : no HE2:sc= 0.0742 K(o=0.074,f=-0.92) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -2.87! C(o=-2.9!,f=-5!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.738 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.033 0.497 -1.078 1.00 73.15 N ATOM 2 CA LYS A 1 1.887 0.123 -2.199 1.00 43.32 C ATOM 3 C LYS A 1 3.082 -0.697 -1.723 1.00 33.23 C ATOM 4 O LYS A 1 3.517 -0.572 -0.578 1.00 14.43 O ATOM 5 CB LYS A 1 2.375 1.374 -2.934 1.00 71.35 C ATOM 6 CG LYS A 1 2.106 1.344 -4.429 1.00 51.11 C ATOM 7 CD LYS A 1 3.366 1.631 -5.228 1.00 61.12 C ATOM 8 CE LYS A 1 3.045 2.306 -6.553 1.00 14.45 C ATOM 9 NZ LYS A 1 4.057 1.989 -7.597 1.00 62.02 N ATOM 0 H1 LYS A 1 0.553 1.395 -1.291 1.00 73.15 H new ATOM 0 H2 LYS A 1 0.323 -0.246 -0.920 1.00 73.15 H new ATOM 0 H3 LYS A 1 1.613 0.609 -0.222 1.00 73.15 H new ATOM 0 HA LYS A 1 1.299 -0.488 -2.884 1.00 43.32 H new ATOM 0 HB2 LYS A 1 1.891 2.250 -2.504 1.00 71.35 H new ATOM 0 HB3 LYS A 1 3.446 1.488 -2.768 1.00 71.35 H new ATOM 0 HG2 LYS A 1 1.711 0.367 -4.709 1.00 51.11 H new ATOM 0 HG3 LYS A 1 1.341 2.080 -4.677 1.00 51.11 H new ATOM 0 HD2 LYS A 1 4.030 2.269 -4.645 1.00 61.12 H new ATOM 0 HD3 LYS A 1 3.901 0.699 -5.413 1.00 61.12 H new ATOM 0 HE2 LYS A 1 2.060 1.987 -6.894 1.00 14.45 H new ATOM 0 HE3 LYS A 1 2.998 3.385 -6.409 1.00 14.45 H new ATOM 0 HZ1 LYS A 1 3.767 2.412 -8.502 1.00 62.02 H new ATOM 0 HZ2 LYS A 1 4.980 2.376 -7.314 1.00 62.02 H new ATOM 0 HZ3 LYS A 1 4.132 0.957 -7.706 1.00 62.02 H new ATOM 23 N PHE A 2 3.609 -1.536 -2.608 1.00 74.14 N ATOM 24 CA PHE A 2 4.753 -2.377 -2.278 1.00 45.21 C ATOM 25 C PHE A 2 6.062 -1.618 -2.480 1.00 12.22 C ATOM 26 O PHE A 2 6.068 -0.487 -2.964 1.00 11.10 O ATOM 27 CB PHE A 2 4.748 -3.643 -3.137 1.00 32.23 C ATOM 28 CG PHE A 2 5.257 -3.423 -4.533 1.00 34.33 C ATOM 29 CD1 PHE A 2 4.382 -3.117 -5.563 1.00 1.43 C ATOM 30 CD2 PHE A 2 6.609 -3.524 -4.815 1.00 4.21 C ATOM 31 CE1 PHE A 2 4.847 -2.913 -6.848 1.00 61.34 C ATOM 32 CE2 PHE A 2 7.080 -3.321 -6.098 1.00 62.14 C ATOM 33 CZ PHE A 2 6.198 -3.017 -7.117 1.00 11.34 C ATOM 0 H PHE A 2 3.262 -1.652 -3.560 1.00 74.14 H new ATOM 0 HA PHE A 2 4.674 -2.658 -1.228 1.00 45.21 H new ATOM 0 HB2 PHE A 2 5.359 -4.404 -2.652 1.00 32.23 H new ATOM 0 HB3 PHE A 2 3.732 -4.034 -3.187 1.00 32.23 H new ATOM 0 HD1 PHE A 2 3.324 -3.037 -5.359 1.00 1.43 H new ATOM 0 HD2 PHE A 2 7.303 -3.764 -4.023 1.00 4.21 H new ATOM 0 HE1 PHE A 2 4.155 -2.672 -7.641 1.00 61.34 H new ATOM 0 HE2 PHE A 2 8.137 -3.400 -6.304 1.00 62.14 H new ATOM 0 HZ PHE A 2 6.564 -2.861 -8.121 1.00 11.34 H new ATOM 43 N GLY A 3 7.170 -2.250 -2.104 1.00 13.42 N ATOM 44 CA GLY A 3 8.469 -1.620 -2.250 1.00 51.32 C ATOM 45 C GLY A 3 9.588 -2.629 -2.408 1.00 63.40 C ATOM 46 O GLY A 3 9.604 -3.660 -1.736 1.00 53.21 O ATOM 0 H GLY A 3 7.191 -3.187 -1.701 1.00 13.42 H new ATOM 0 HA2 GLY A 3 8.454 -0.960 -3.117 1.00 51.32 H new ATOM 0 HA3 GLY A 3 8.667 -0.996 -1.378 1.00 51.32 H new ATOM 50 N GLY A 4 10.528 -2.334 -3.301 1.00 24.11 N ATOM 51 CA GLY A 4 11.643 -3.235 -3.530 1.00 52.12 C ATOM 52 C GLY A 4 12.981 -2.525 -3.482 1.00 24.35 C ATOM 53 O GLY A 4 13.042 -1.317 -3.257 1.00 41.01 O ATOM 0 H GLY A 4 10.537 -1.487 -3.870 1.00 24.11 H new ATOM 0 HA2 GLY A 4 11.627 -4.025 -2.780 1.00 52.12 H new ATOM 0 HA3 GLY A 4 11.525 -3.715 -4.501 1.00 52.12 H new ATOM 57 N GLU A 5 14.057 -3.278 -3.691 1.00 33.33 N ATOM 58 CA GLU A 5 15.401 -2.713 -3.667 1.00 33.12 C ATOM 59 C GLU A 5 16.073 -2.850 -5.030 1.00 20.42 C ATOM 60 O GLU A 5 15.760 -3.758 -5.800 1.00 63.55 O ATOM 61 CB GLU A 5 16.249 -3.402 -2.596 1.00 32.32 C ATOM 62 CG GLU A 5 15.561 -3.500 -1.244 1.00 61.15 C ATOM 63 CD GLU A 5 16.356 -4.315 -0.243 1.00 1.12 C ATOM 64 OE1 GLU A 5 16.317 -3.978 0.959 1.00 5.22 O ATOM 65 OE2 GLU A 5 17.017 -5.289 -0.660 1.00 53.23 O ATOM 0 H GLU A 5 14.024 -4.280 -3.879 1.00 33.33 H new ATOM 0 HA GLU A 5 15.318 -1.653 -3.427 1.00 33.12 H new ATOM 0 HB2 GLU A 5 16.505 -4.405 -2.937 1.00 32.32 H new ATOM 0 HB3 GLU A 5 17.185 -2.856 -2.479 1.00 32.32 H new ATOM 0 HG2 GLU A 5 15.404 -2.497 -0.847 1.00 61.15 H new ATOM 0 HG3 GLU A 5 14.577 -3.950 -1.373 1.00 61.15 H new ATOM 72 N CYS A 6 16.998 -1.942 -5.321 1.00 1.12 N ATOM 73 CA CYS A 6 17.715 -1.959 -6.590 1.00 71.11 C ATOM 74 C CYS A 6 19.217 -2.100 -6.364 1.00 64.35 C ATOM 75 O CYS A 6 19.773 -1.519 -5.432 1.00 70.23 O ATOM 76 CB CYS A 6 17.425 -0.682 -7.381 1.00 14.00 C ATOM 77 SG CYS A 6 18.052 -0.708 -9.091 1.00 52.32 S ATOM 0 H CYS A 6 17.269 -1.184 -4.694 1.00 1.12 H new ATOM 0 HA CYS A 6 17.369 -2.820 -7.163 1.00 71.11 H new ATOM 0 HB2 CYS A 6 16.348 -0.518 -7.403 1.00 14.00 H new ATOM 0 HB3 CYS A 6 17.866 0.166 -6.856 1.00 14.00 H new ATOM 82 N SER A 7 19.869 -2.876 -7.225 1.00 21.33 N ATOM 83 CA SER A 7 21.306 -3.097 -7.118 1.00 25.22 C ATOM 84 C SER A 7 22.069 -2.182 -8.071 1.00 2.44 C ATOM 85 O SER A 7 21.530 -1.731 -9.082 1.00 52.21 O ATOM 86 CB SER A 7 21.643 -4.559 -7.418 1.00 70.04 C ATOM 87 OG SER A 7 20.536 -5.229 -7.996 1.00 12.21 O ATOM 0 H SER A 7 19.424 -3.362 -8.004 1.00 21.33 H new ATOM 0 HA SER A 7 21.609 -2.864 -6.097 1.00 25.22 H new ATOM 0 HB2 SER A 7 22.496 -4.607 -8.095 1.00 70.04 H new ATOM 0 HB3 SER A 7 21.938 -5.064 -6.498 1.00 70.04 H new ATOM 0 HG SER A 7 20.554 -6.174 -7.738 1.00 12.21 H new ATOM 93 N LEU A 8 23.327 -1.911 -7.740 1.00 40.24 N ATOM 94 CA LEU A 8 24.166 -1.049 -8.566 1.00 1.23 C ATOM 95 C LEU A 8 24.748 -1.822 -9.745 1.00 35.31 C ATOM 96 O LEU A 8 24.606 -1.416 -10.898 1.00 62.05 O ATOM 97 CB LEU A 8 25.296 -0.450 -7.727 1.00 43.41 C ATOM 98 CG LEU A 8 26.400 0.269 -8.504 1.00 22.22 C ATOM 99 CD1 LEU A 8 25.811 1.058 -9.662 1.00 53.05 C ATOM 100 CD2 LEU A 8 27.193 1.184 -7.581 1.00 74.34 C ATOM 0 H LEU A 8 23.788 -2.275 -6.906 1.00 40.24 H new ATOM 0 HA LEU A 8 23.544 -0.243 -8.956 1.00 1.23 H new ATOM 0 HB2 LEU A 8 24.861 0.254 -7.018 1.00 43.41 H new ATOM 0 HB3 LEU A 8 25.752 -1.250 -7.144 1.00 43.41 H new ATOM 0 HG LEU A 8 27.079 -0.481 -8.910 1.00 22.22 H new ATOM 0 HD11 LEU A 8 26.612 1.563 -10.203 1.00 53.05 H new ATOM 0 HD12 LEU A 8 25.289 0.379 -10.336 1.00 53.05 H new ATOM 0 HD13 LEU A 8 25.110 1.799 -9.278 1.00 53.05 H new ATOM 0 HD21 LEU A 8 27.974 1.687 -8.151 1.00 74.34 H new ATOM 0 HD22 LEU A 8 26.526 1.927 -7.145 1.00 74.34 H new ATOM 0 HD23 LEU A 8 27.648 0.593 -6.786 1.00 74.34 H new ATOM 112 N LYS A 9 25.401 -2.941 -9.448 1.00 15.31 N ATOM 113 CA LYS A 9 26.001 -3.774 -10.482 1.00 71.45 C ATOM 114 C LYS A 9 24.996 -4.793 -11.011 1.00 24.51 C ATOM 115 O LYS A 9 24.876 -4.991 -12.220 1.00 75.34 O ATOM 116 CB LYS A 9 27.234 -4.495 -9.933 1.00 61.55 C ATOM 117 CG LYS A 9 28.300 -3.555 -9.399 1.00 24.45 C ATOM 118 CD LYS A 9 28.741 -3.951 -7.999 1.00 40.50 C ATOM 119 CE LYS A 9 29.894 -3.086 -7.513 1.00 23.21 C ATOM 120 NZ LYS A 9 30.065 -3.169 -6.036 1.00 23.11 N ATOM 0 H LYS A 9 25.528 -3.291 -8.498 1.00 15.31 H new ATOM 0 HA LYS A 9 26.303 -3.127 -11.305 1.00 71.45 H new ATOM 0 HB2 LYS A 9 26.925 -5.170 -9.135 1.00 61.55 H new ATOM 0 HB3 LYS A 9 27.666 -5.110 -10.722 1.00 61.55 H new ATOM 0 HG2 LYS A 9 29.160 -3.561 -10.068 1.00 24.45 H new ATOM 0 HG3 LYS A 9 27.914 -2.536 -9.385 1.00 24.45 H new ATOM 0 HD2 LYS A 9 27.900 -3.858 -7.312 1.00 40.50 H new ATOM 0 HD3 LYS A 9 29.043 -4.998 -7.994 1.00 40.50 H new ATOM 0 HE2 LYS A 9 30.815 -3.400 -8.004 1.00 23.21 H new ATOM 0 HE3 LYS A 9 29.717 -2.050 -7.800 1.00 23.21 H new ATOM 0 HZ1 LYS A 9 30.860 -2.566 -5.744 1.00 23.11 H new ATOM 0 HZ2 LYS A 9 29.195 -2.846 -5.567 1.00 23.11 H new ATOM 0 HZ3 LYS A 9 30.259 -4.154 -5.764 1.00 23.11 H new ATOM 134 N HIS A 10 24.277 -5.437 -10.097 1.00 54.02 N ATOM 135 CA HIS A 10 23.281 -6.434 -10.472 1.00 74.41 C ATOM 136 C HIS A 10 21.925 -5.781 -10.723 1.00 50.21 C ATOM 137 O HIS A 10 20.888 -6.441 -10.674 1.00 63.42 O ATOM 138 CB HIS A 10 23.154 -7.495 -9.378 1.00 73.34 C ATOM 139 CG HIS A 10 24.439 -8.203 -9.078 1.00 42.14 C ATOM 140 ND1 HIS A 10 24.750 -9.447 -9.586 1.00 52.20 N ATOM 141 CD2 HIS A 10 25.497 -7.833 -8.319 1.00 31.31 C ATOM 142 CE1 HIS A 10 25.942 -9.812 -9.150 1.00 62.44 C ATOM 143 NE2 HIS A 10 26.417 -8.851 -8.380 1.00 3.41 N ATOM 0 H HIS A 10 24.366 -5.286 -9.092 1.00 54.02 H new ATOM 0 HA HIS A 10 23.611 -6.911 -11.395 1.00 74.41 H new ATOM 0 HB2 HIS A 10 22.787 -7.023 -8.466 1.00 73.34 H new ATOM 0 HB3 HIS A 10 22.406 -8.229 -9.680 1.00 73.34 H new ATOM 0 HD2 HIS A 10 25.599 -6.910 -7.768 1.00 31.31 H new ATOM 0 HE1 HIS A 10 26.443 -10.740 -9.384 1.00 62.44 H new ATOM 0 HE2 HIS A 10 27.321 -8.862 -7.907 1.00 3.41 H new ATOM 151 N ASN A 11 21.942 -4.479 -10.991 1.00 35.11 N ATOM 152 CA ASN A 11 20.713 -3.736 -11.248 1.00 62.11 C ATOM 153 C ASN A 11 19.522 -4.681 -11.371 1.00 54.23 C ATOM 154 O ASN A 11 19.123 -5.056 -12.475 1.00 2.14 O ATOM 155 CB ASN A 11 20.853 -2.905 -12.525 1.00 4.42 C ATOM 156 CG ASN A 11 19.680 -1.968 -12.737 1.00 13.15 C ATOM 157 OD1 ASN A 11 19.331 -1.182 -11.855 1.00 65.21 O ATOM 158 ND2 ASN A 11 19.063 -2.048 -13.910 1.00 43.10 N ATOM 0 H ASN A 11 22.792 -3.917 -11.036 1.00 35.11 H new ATOM 0 HA ASN A 11 20.538 -3.068 -10.405 1.00 62.11 H new ATOM 0 HB2 ASN A 11 21.774 -2.324 -12.478 1.00 4.42 H new ATOM 0 HB3 ASN A 11 20.940 -3.573 -13.382 1.00 4.42 H new ATOM 0 HD21 ASN A 11 18.266 -1.443 -14.109 1.00 43.10 H new ATOM 0 HD22 ASN A 11 19.386 -2.714 -14.612 1.00 43.10 H new ATOM 165 N THR A 12 18.955 -5.062 -10.231 1.00 22.24 N ATOM 166 CA THR A 12 17.810 -5.963 -10.210 1.00 32.12 C ATOM 167 C THR A 12 16.697 -5.417 -9.323 1.00 54.21 C ATOM 168 O THR A 12 16.923 -4.528 -8.502 1.00 11.41 O ATOM 169 CB THR A 12 18.207 -7.365 -9.711 1.00 32.24 C ATOM 170 OG1 THR A 12 19.263 -7.262 -8.749 1.00 14.03 O ATOM 171 CG2 THR A 12 18.653 -8.246 -10.868 1.00 51.52 C ATOM 0 H THR A 12 19.271 -4.760 -9.309 1.00 22.24 H new ATOM 0 HA THR A 12 17.449 -6.039 -11.236 1.00 32.12 H new ATOM 0 HB THR A 12 17.334 -7.820 -9.244 1.00 32.24 H new ATOM 0 HG1 THR A 12 20.121 -7.173 -9.214 1.00 14.03 H new ATOM 0 HG21 THR A 12 18.928 -9.231 -10.490 1.00 51.52 H new ATOM 0 HG22 THR A 12 17.837 -8.347 -11.584 1.00 51.52 H new ATOM 0 HG23 THR A 12 19.514 -7.793 -11.360 1.00 51.52 H new ATOM 179 N CYS A 13 15.493 -5.954 -9.493 1.00 64.42 N ATOM 180 CA CYS A 13 14.344 -5.521 -8.708 1.00 72.32 C ATOM 181 C CYS A 13 13.777 -6.678 -7.890 1.00 71.01 C ATOM 182 O CYS A 13 13.479 -7.746 -8.426 1.00 62.03 O ATOM 183 CB CYS A 13 13.260 -4.951 -9.625 1.00 13.13 C ATOM 184 SG CYS A 13 13.511 -3.204 -10.075 1.00 53.24 S ATOM 0 H CYS A 13 15.288 -6.691 -10.168 1.00 64.42 H new ATOM 0 HA CYS A 13 14.677 -4.742 -8.021 1.00 72.32 H new ATOM 0 HB2 CYS A 13 13.219 -5.548 -10.536 1.00 13.13 H new ATOM 0 HB3 CYS A 13 12.292 -5.053 -9.133 1.00 13.13 H new ATOM 189 N THR A 14 13.629 -6.458 -6.587 1.00 45.13 N ATOM 190 CA THR A 14 13.099 -7.481 -5.694 1.00 45.45 C ATOM 191 C THR A 14 11.992 -6.918 -4.810 1.00 61.54 C ATOM 192 O THR A 14 12.238 -6.064 -3.959 1.00 10.21 O ATOM 193 CB THR A 14 14.205 -8.073 -4.800 1.00 14.44 C ATOM 194 OG1 THR A 14 15.320 -8.476 -5.601 1.00 63.42 O ATOM 195 CG2 THR A 14 13.682 -9.264 -4.011 1.00 62.34 C ATOM 0 H THR A 14 13.869 -5.580 -6.127 1.00 45.13 H new ATOM 0 HA THR A 14 12.690 -8.271 -6.324 1.00 45.45 H new ATOM 0 HB THR A 14 14.524 -7.304 -4.097 1.00 14.44 H new ATOM 0 HG1 THR A 14 16.019 -8.850 -5.024 1.00 63.42 H new ATOM 0 HG21 THR A 14 14.480 -9.666 -3.387 1.00 62.34 H new ATOM 0 HG22 THR A 14 12.853 -8.946 -3.379 1.00 62.34 H new ATOM 0 HG23 THR A 14 13.338 -10.035 -4.701 1.00 62.34 H new ATOM 203 N TYR A 15 10.773 -7.404 -5.017 1.00 40.31 N ATOM 204 CA TYR A 15 9.627 -6.948 -4.239 1.00 40.13 C ATOM 205 C TYR A 15 8.804 -8.131 -3.738 1.00 11.52 C ATOM 206 O TYR A 15 8.734 -9.174 -4.389 1.00 34.05 O ATOM 207 CB TYR A 15 8.748 -6.021 -5.082 1.00 25.45 C ATOM 208 CG TYR A 15 8.063 -6.720 -6.234 1.00 53.40 C ATOM 209 CD1 TYR A 15 6.680 -6.852 -6.268 1.00 32.23 C ATOM 210 CD2 TYR A 15 8.797 -7.248 -7.289 1.00 1.44 C ATOM 211 CE1 TYR A 15 6.049 -7.490 -7.318 1.00 52.02 C ATOM 212 CE2 TYR A 15 8.174 -7.886 -8.344 1.00 4.52 C ATOM 213 CZ TYR A 15 6.800 -8.004 -8.354 1.00 63.40 C ATOM 214 OH TYR A 15 6.176 -8.641 -9.403 1.00 4.53 O ATOM 0 H TYR A 15 10.553 -8.113 -5.716 1.00 40.31 H new ATOM 0 HA TYR A 15 10.001 -6.397 -3.376 1.00 40.13 H new ATOM 0 HB2 TYR A 15 7.992 -5.569 -4.441 1.00 25.45 H new ATOM 0 HB3 TYR A 15 9.361 -5.209 -5.473 1.00 25.45 H new ATOM 0 HD1 TYR A 15 6.088 -6.449 -5.459 1.00 32.23 H new ATOM 0 HD2 TYR A 15 9.873 -7.158 -7.284 1.00 1.44 H new ATOM 0 HE1 TYR A 15 4.973 -7.586 -7.328 1.00 52.02 H new ATOM 0 HE2 TYR A 15 8.760 -8.290 -9.156 1.00 4.52 H new ATOM 0 HH TYR A 15 6.253 -8.092 -10.211 1.00 4.53 H new ATOM 224 N LEU A 16 8.182 -7.960 -2.577 1.00 11.45 N ATOM 225 CA LEU A 16 7.362 -9.012 -1.986 1.00 12.43 C ATOM 226 C LEU A 16 5.933 -8.527 -1.760 1.00 44.52 C ATOM 227 O LEU A 16 5.712 -7.419 -1.270 1.00 21.24 O ATOM 228 CB LEU A 16 7.970 -9.476 -0.661 1.00 71.22 C ATOM 229 CG LEU A 16 7.978 -8.448 0.471 1.00 74.51 C ATOM 230 CD1 LEU A 16 6.869 -8.745 1.469 1.00 72.14 C ATOM 231 CD2 LEU A 16 9.332 -8.430 1.165 1.00 35.13 C ATOM 0 H LEU A 16 8.230 -7.103 -2.026 1.00 11.45 H new ATOM 0 HA LEU A 16 7.336 -9.851 -2.681 1.00 12.43 H new ATOM 0 HB2 LEU A 16 7.423 -10.356 -0.322 1.00 71.22 H new ATOM 0 HB3 LEU A 16 8.997 -9.791 -0.846 1.00 71.22 H new ATOM 0 HG LEU A 16 7.799 -7.462 0.042 1.00 74.51 H new ATOM 0 HD11 LEU A 16 6.890 -8.003 2.268 1.00 72.14 H new ATOM 0 HD12 LEU A 16 5.904 -8.706 0.963 1.00 72.14 H new ATOM 0 HD13 LEU A 16 7.017 -9.738 1.892 1.00 72.14 H new ATOM 0 HD21 LEU A 16 9.320 -7.693 1.968 1.00 35.13 H new ATOM 0 HD22 LEU A 16 9.541 -9.416 1.581 1.00 35.13 H new ATOM 0 HD23 LEU A 16 10.107 -8.169 0.444 1.00 35.13 H new ATOM 243 N LYS A 17 4.966 -9.364 -2.120 1.00 1.42 N ATOM 244 CA LYS A 17 3.558 -9.023 -1.954 1.00 61.01 C ATOM 245 C LYS A 17 2.842 -10.068 -1.104 1.00 50.04 C ATOM 246 O LYS A 17 2.387 -11.091 -1.614 1.00 54.24 O ATOM 247 CB LYS A 17 2.876 -8.906 -3.319 1.00 44.12 C ATOM 248 CG LYS A 17 1.408 -8.527 -3.235 1.00 40.33 C ATOM 249 CD LYS A 17 0.580 -9.270 -4.270 1.00 61.11 C ATOM 250 CE LYS A 17 -0.574 -8.418 -4.777 1.00 65.43 C ATOM 251 NZ LYS A 17 -1.803 -9.228 -5.003 1.00 40.32 N ATOM 0 H LYS A 17 5.132 -10.284 -2.529 1.00 1.42 H new ATOM 0 HA LYS A 17 3.500 -8.062 -1.442 1.00 61.01 H new ATOM 0 HB2 LYS A 17 3.402 -8.160 -3.916 1.00 44.12 H new ATOM 0 HB3 LYS A 17 2.968 -9.857 -3.844 1.00 44.12 H new ATOM 0 HG2 LYS A 17 1.030 -8.750 -2.237 1.00 40.33 H new ATOM 0 HG3 LYS A 17 1.300 -7.453 -3.384 1.00 40.33 H new ATOM 0 HD2 LYS A 17 1.216 -9.559 -5.107 1.00 61.11 H new ATOM 0 HD3 LYS A 17 0.190 -10.190 -3.834 1.00 61.11 H new ATOM 0 HE2 LYS A 17 -0.787 -7.628 -4.056 1.00 65.43 H new ATOM 0 HE3 LYS A 17 -0.284 -7.930 -5.708 1.00 65.43 H new ATOM 0 HZ1 LYS A 17 -2.566 -8.612 -5.348 1.00 40.32 H new ATOM 0 HZ2 LYS A 17 -1.608 -9.966 -5.710 1.00 40.32 H new ATOM 0 HZ3 LYS A 17 -2.095 -9.673 -4.109 1.00 40.32 H new ATOM 265 N GLY A 18 2.745 -9.803 0.195 1.00 51.41 N ATOM 266 CA GLY A 18 2.082 -10.729 1.094 1.00 74.03 C ATOM 267 C GLY A 18 3.059 -11.488 1.969 1.00 62.34 C ATOM 268 O GLY A 18 3.474 -10.998 3.018 1.00 30.21 O ATOM 0 H GLY A 18 3.114 -8.963 0.641 1.00 51.41 H new ATOM 0 HA2 GLY A 18 1.384 -10.180 1.726 1.00 74.03 H new ATOM 0 HA3 GLY A 18 1.494 -11.438 0.511 1.00 74.03 H new ATOM 272 N GLY A 19 3.428 -12.691 1.537 1.00 54.34 N ATOM 273 CA GLY A 19 4.358 -13.501 2.301 1.00 42.51 C ATOM 274 C GLY A 19 5.365 -14.213 1.420 1.00 23.24 C ATOM 275 O GLY A 19 5.841 -15.297 1.759 1.00 35.31 O ATOM 0 H GLY A 19 3.099 -13.118 0.671 1.00 54.34 H new ATOM 0 HA2 GLY A 19 4.887 -12.868 3.013 1.00 42.51 H new ATOM 0 HA3 GLY A 19 3.802 -14.238 2.881 1.00 42.51 H new ATOM 279 N LYS A 20 5.692 -13.605 0.285 1.00 14.42 N ATOM 280 CA LYS A 20 6.648 -14.187 -0.648 1.00 44.12 C ATOM 281 C LYS A 20 7.416 -13.098 -1.390 1.00 42.15 C ATOM 282 O LYS A 20 6.858 -12.058 -1.737 1.00 34.11 O ATOM 283 CB LYS A 20 5.928 -15.092 -1.651 1.00 3.34 C ATOM 284 CG LYS A 20 6.716 -16.336 -2.022 1.00 21.11 C ATOM 285 CD LYS A 20 5.926 -17.602 -1.737 1.00 74.11 C ATOM 286 CE LYS A 20 5.869 -17.900 -0.247 1.00 21.53 C ATOM 287 NZ LYS A 20 5.733 -19.359 0.022 1.00 11.23 N ATOM 0 H LYS A 20 5.308 -12.708 -0.011 1.00 14.42 H new ATOM 0 HA LYS A 20 7.359 -14.783 -0.076 1.00 44.12 H new ATOM 0 HB2 LYS A 20 4.967 -15.392 -1.232 1.00 3.34 H new ATOM 0 HB3 LYS A 20 5.717 -14.522 -2.556 1.00 3.34 H new ATOM 0 HG2 LYS A 20 6.978 -16.300 -3.079 1.00 21.11 H new ATOM 0 HG3 LYS A 20 7.651 -16.356 -1.462 1.00 21.11 H new ATOM 0 HD2 LYS A 20 4.914 -17.496 -2.127 1.00 74.11 H new ATOM 0 HD3 LYS A 20 6.382 -18.442 -2.260 1.00 74.11 H new ATOM 0 HE2 LYS A 20 6.773 -17.525 0.233 1.00 21.53 H new ATOM 0 HE3 LYS A 20 5.028 -17.369 0.198 1.00 21.53 H new ATOM 0 HZ1 LYS A 20 5.698 -19.521 1.049 1.00 11.23 H new ATOM 0 HZ2 LYS A 20 4.858 -19.712 -0.415 1.00 11.23 H new ATOM 0 HZ3 LYS A 20 6.549 -19.864 -0.380 1.00 11.23 H new ATOM 301 N ASN A 21 8.700 -13.345 -1.632 1.00 75.05 N ATOM 302 CA ASN A 21 9.544 -12.385 -2.335 1.00 35.21 C ATOM 303 C ASN A 21 9.610 -12.707 -3.825 1.00 34.12 C ATOM 304 O ASN A 21 9.668 -13.873 -4.217 1.00 52.11 O ATOM 305 CB ASN A 21 10.953 -12.382 -1.739 1.00 71.24 C ATOM 306 CG ASN A 21 11.128 -11.317 -0.674 1.00 42.14 C ATOM 307 OD1 ASN A 21 10.634 -11.455 0.445 1.00 51.13 O ATOM 308 ND2 ASN A 21 11.835 -10.247 -1.019 1.00 11.31 N ATOM 0 H ASN A 21 9.178 -14.201 -1.352 1.00 75.05 H new ATOM 0 HA ASN A 21 9.104 -11.395 -2.215 1.00 35.21 H new ATOM 0 HB2 ASN A 21 11.164 -13.361 -1.308 1.00 71.24 H new ATOM 0 HB3 ASN A 21 11.681 -12.220 -2.534 1.00 71.24 H new ATOM 0 HD21 ASN A 21 11.987 -9.497 -0.345 1.00 11.31 H new ATOM 0 HD22 ASN A 21 12.226 -10.175 -1.958 1.00 11.31 H new ATOM 315 N HIS A 22 9.601 -11.666 -4.651 1.00 13.53 N ATOM 316 CA HIS A 22 9.661 -11.837 -6.098 1.00 11.11 C ATOM 317 C HIS A 22 10.906 -11.169 -6.673 1.00 4.13 C ATOM 318 O HIS A 22 11.177 -9.999 -6.402 1.00 54.34 O ATOM 319 CB HIS A 22 8.408 -11.256 -6.754 1.00 32.30 C ATOM 320 CG HIS A 22 7.137 -11.901 -6.293 1.00 10.23 C ATOM 321 ND1 HIS A 22 6.390 -12.745 -7.087 1.00 13.31 N ATOM 322 CD2 HIS A 22 6.483 -11.822 -5.110 1.00 70.32 C ATOM 323 CE1 HIS A 22 5.330 -13.156 -6.414 1.00 1.04 C ATOM 324 NE2 HIS A 22 5.363 -12.611 -5.211 1.00 4.01 N ATOM 0 H HIS A 22 9.553 -10.695 -4.343 1.00 13.53 H new ATOM 0 HA HIS A 22 9.712 -12.905 -6.311 1.00 11.11 H new ATOM 0 HB2 HIS A 22 8.360 -10.187 -6.544 1.00 32.30 H new ATOM 0 HB3 HIS A 22 8.490 -11.365 -7.835 1.00 32.30 H new ATOM 0 HD2 HIS A 22 6.785 -11.246 -4.248 1.00 70.32 H new ATOM 0 HE1 HIS A 22 4.566 -13.824 -6.784 1.00 1.04 H new ATOM 0 HE2 HIS A 22 4.670 -12.753 -4.477 1.00 4.01 H new ATOM 332 N VAL A 23 11.662 -11.921 -7.467 1.00 4.25 N ATOM 333 CA VAL A 23 12.879 -11.402 -8.080 1.00 1.33 C ATOM 334 C VAL A 23 12.667 -11.109 -9.561 1.00 35.52 C ATOM 335 O VAL A 23 12.091 -11.919 -10.288 1.00 61.11 O ATOM 336 CB VAL A 23 14.051 -12.389 -7.926 1.00 32.44 C ATOM 337 CG1 VAL A 23 13.628 -13.789 -8.344 1.00 70.31 C ATOM 338 CG2 VAL A 23 15.251 -11.922 -8.735 1.00 2.23 C ATOM 0 H VAL A 23 11.453 -12.892 -7.701 1.00 4.25 H new ATOM 0 HA VAL A 23 13.124 -10.475 -7.561 1.00 1.33 H new ATOM 0 HB VAL A 23 14.341 -12.421 -6.876 1.00 32.44 H new ATOM 0 HG11 VAL A 23 14.469 -14.473 -8.229 1.00 70.31 H new ATOM 0 HG12 VAL A 23 12.801 -14.122 -7.717 1.00 70.31 H new ATOM 0 HG13 VAL A 23 13.311 -13.777 -9.387 1.00 70.31 H new ATOM 0 HG21 VAL A 23 16.070 -12.632 -8.614 1.00 2.23 H new ATOM 0 HG22 VAL A 23 14.978 -11.859 -9.788 1.00 2.23 H new ATOM 0 HG23 VAL A 23 15.567 -10.940 -8.383 1.00 2.23 H new ATOM 348 N VAL A 24 13.135 -9.947 -10.002 1.00 44.43 N ATOM 349 CA VAL A 24 12.998 -9.547 -11.398 1.00 25.32 C ATOM 350 C VAL A 24 14.198 -8.724 -11.854 1.00 72.11 C ATOM 351 O VAL A 24 14.880 -8.101 -11.043 1.00 3.45 O ATOM 352 CB VAL A 24 11.713 -8.730 -11.624 1.00 53.01 C ATOM 353 CG1 VAL A 24 10.537 -9.652 -11.911 1.00 43.21 C ATOM 354 CG2 VAL A 24 11.426 -7.845 -10.420 1.00 75.24 C ATOM 0 H VAL A 24 13.613 -9.265 -9.413 1.00 44.43 H new ATOM 0 HA VAL A 24 12.945 -10.463 -11.986 1.00 25.32 H new ATOM 0 HB VAL A 24 11.860 -8.087 -12.492 1.00 53.01 H new ATOM 0 HG11 VAL A 24 9.638 -9.056 -12.068 1.00 43.21 H new ATOM 0 HG12 VAL A 24 10.745 -10.239 -12.806 1.00 43.21 H new ATOM 0 HG13 VAL A 24 10.385 -10.322 -11.065 1.00 43.21 H new ATOM 0 HG21 VAL A 24 10.514 -7.275 -10.597 1.00 75.24 H new ATOM 0 HG22 VAL A 24 11.299 -8.467 -9.534 1.00 75.24 H new ATOM 0 HG23 VAL A 24 12.259 -7.159 -10.266 1.00 75.24 H new ATOM 364 N ASN A 25 14.448 -8.727 -13.159 1.00 41.44 N ATOM 365 CA ASN A 25 15.566 -7.980 -13.725 1.00 11.33 C ATOM 366 C ASN A 25 15.099 -6.637 -14.278 1.00 15.21 C ATOM 367 O ASN A 25 13.982 -6.515 -14.782 1.00 73.43 O ATOM 368 CB ASN A 25 16.242 -8.792 -14.831 1.00 71.20 C ATOM 369 CG ASN A 25 17.727 -8.505 -14.934 1.00 44.30 C ATOM 370 OD1 ASN A 25 18.557 -9.295 -14.482 1.00 55.42 O ATOM 371 ND2 ASN A 25 18.070 -7.369 -15.531 1.00 0.13 N ATOM 0 H ASN A 25 13.892 -9.238 -13.845 1.00 41.44 H new ATOM 0 HA ASN A 25 16.286 -7.794 -12.928 1.00 11.33 H new ATOM 0 HB2 ASN A 25 16.093 -9.855 -14.641 1.00 71.20 H new ATOM 0 HB3 ASN A 25 15.765 -8.569 -15.785 1.00 71.20 H new ATOM 0 HD21 ASN A 25 19.055 -7.122 -15.630 1.00 0.13 H new ATOM 0 HD22 ASN A 25 17.349 -6.744 -15.891 1.00 0.13 H new ATOM 378 N CYS A 26 15.961 -5.631 -14.180 1.00 52.53 N ATOM 379 CA CYS A 26 15.638 -4.296 -14.670 1.00 40.04 C ATOM 380 C CYS A 26 16.289 -4.043 -16.027 1.00 55.24 C ATOM 381 O CYS A 26 17.508 -4.120 -16.167 1.00 4.30 O ATOM 382 CB CYS A 26 16.097 -3.236 -13.667 1.00 23.42 C ATOM 383 SG CYS A 26 14.738 -2.441 -12.752 1.00 10.44 S ATOM 0 H CYS A 26 16.889 -5.715 -13.765 1.00 52.53 H new ATOM 0 HA CYS A 26 14.556 -4.231 -14.787 1.00 40.04 H new ATOM 0 HB2 CYS A 26 16.780 -3.698 -12.954 1.00 23.42 H new ATOM 0 HB3 CYS A 26 16.661 -2.469 -14.198 1.00 23.42 H new ATOM 388 N GLY A 27 15.464 -3.740 -17.026 1.00 10.24 N ATOM 389 CA GLY A 27 15.976 -3.480 -18.358 1.00 45.32 C ATOM 390 C GLY A 27 16.548 -2.083 -18.497 1.00 52.41 C ATOM 391 O GLY A 27 15.973 -1.235 -19.180 1.00 44.13 O ATOM 0 H GLY A 27 14.450 -3.670 -16.935 1.00 10.24 H new ATOM 0 HA2 GLY A 27 16.749 -4.211 -18.596 1.00 45.32 H new ATOM 0 HA3 GLY A 27 15.175 -3.615 -19.085 1.00 45.32 H new ATOM 395 N SER A 28 17.681 -1.841 -17.846 1.00 43.03 N ATOM 396 CA SER A 28 18.328 -0.535 -17.896 1.00 13.20 C ATOM 397 C SER A 28 18.990 -0.308 -19.251 1.00 43.34 C ATOM 398 O SER A 28 19.842 -1.087 -19.676 1.00 63.34 O ATOM 399 CB SER A 28 19.368 -0.414 -16.781 1.00 32.35 C ATOM 400 OG SER A 28 20.370 -1.408 -16.908 1.00 42.24 O ATOM 0 H SER A 28 18.170 -2.532 -17.278 1.00 43.03 H new ATOM 0 HA SER A 28 17.562 0.227 -17.753 1.00 13.20 H new ATOM 0 HB2 SER A 28 19.826 0.575 -16.812 1.00 32.35 H new ATOM 0 HB3 SER A 28 18.879 -0.508 -15.811 1.00 32.35 H new ATOM 0 HG SER A 28 20.542 -1.579 -17.857 1.00 42.24 H new ATOM 406 N ALA A 29 18.592 0.766 -19.925 1.00 53.22 N ATOM 407 CA ALA A 29 19.147 1.098 -21.231 1.00 43.23 C ATOM 408 C ALA A 29 20.154 2.238 -21.126 1.00 4.42 C ATOM 409 O ALA A 29 21.355 2.037 -21.304 1.00 62.22 O ATOM 410 CB ALA A 29 18.033 1.463 -22.201 1.00 43.52 C ATOM 0 H ALA A 29 17.887 1.421 -19.588 1.00 53.22 H new ATOM 0 HA ALA A 29 19.670 0.220 -21.610 1.00 43.23 H new ATOM 0 HB1 ALA A 29 18.462 1.709 -23.172 1.00 43.52 H new ATOM 0 HB2 ALA A 29 17.353 0.618 -22.308 1.00 43.52 H new ATOM 0 HB3 ALA A 29 17.485 2.324 -21.818 1.00 43.52 H new ATOM 416 N ALA A 30 19.657 3.436 -20.835 1.00 40.14 N ATOM 417 CA ALA A 30 20.514 4.608 -20.705 1.00 31.10 C ATOM 418 C ALA A 30 20.693 4.997 -19.241 1.00 63.24 C ATOM 419 O ALA A 30 21.784 4.875 -18.686 1.00 64.15 O ATOM 420 CB ALA A 30 19.938 5.773 -21.496 1.00 3.30 C ATOM 0 H ALA A 30 18.665 3.620 -20.685 1.00 40.14 H new ATOM 0 HA ALA A 30 21.495 4.358 -21.110 1.00 31.10 H new ATOM 0 HB1 ALA A 30 20.588 6.642 -21.390 1.00 3.30 H new ATOM 0 HB2 ALA A 30 19.868 5.499 -22.549 1.00 3.30 H new ATOM 0 HB3 ALA A 30 18.945 6.015 -21.117 1.00 3.30 H new ATOM 426 N ASN A 31 19.615 5.466 -18.622 1.00 70.02 N ATOM 427 CA ASN A 31 19.654 5.874 -17.223 1.00 3.14 C ATOM 428 C ASN A 31 18.742 4.994 -16.373 1.00 50.25 C ATOM 429 O ASN A 31 18.662 5.157 -15.156 1.00 35.43 O ATOM 430 CB ASN A 31 19.239 7.340 -17.085 1.00 42.45 C ATOM 431 CG ASN A 31 18.172 7.735 -18.088 1.00 11.32 C ATOM 432 OD1 ASN A 31 17.039 7.044 -18.048 1.00 64.20 O flip ATOM 433 ND2 ASN A 31 18.364 8.651 -18.888 1.00 15.41 N flip ATOM 0 H ASN A 31 18.704 5.573 -19.067 1.00 70.02 H new ATOM 0 HA ASN A 31 20.677 5.758 -16.866 1.00 3.14 H new ATOM 0 HB2 ASN A 31 18.868 7.516 -16.075 1.00 42.45 H new ATOM 0 HB3 ASN A 31 20.114 7.977 -17.219 1.00 42.45 H new ATOM 0 HD21 ASN A 31 19.251 9.155 -18.883 1.00 15.41 H new ATOM 0 HD22 ASN A 31 17.636 8.906 -19.556 1.00 15.41 H new ATOM 440 N LYS A 32 18.056 4.061 -17.025 1.00 20.14 N ATOM 441 CA LYS A 32 17.150 3.153 -16.331 1.00 63.20 C ATOM 442 C LYS A 32 17.915 2.258 -15.360 1.00 55.51 C ATOM 443 O LYS A 32 17.319 1.472 -14.623 1.00 53.25 O ATOM 444 CB LYS A 32 16.386 2.292 -17.340 1.00 44.30 C ATOM 445 CG LYS A 32 14.955 2.746 -17.566 1.00 14.33 C ATOM 446 CD LYS A 32 14.865 4.256 -17.717 1.00 65.43 C ATOM 447 CE LYS A 32 13.940 4.647 -18.859 1.00 11.41 C ATOM 448 NZ LYS A 32 12.509 4.412 -18.519 1.00 3.44 N ATOM 0 H LYS A 32 18.110 3.914 -18.033 1.00 20.14 H new ATOM 0 HA LYS A 32 16.439 3.753 -15.762 1.00 63.20 H new ATOM 0 HB2 LYS A 32 16.917 2.305 -18.292 1.00 44.30 H new ATOM 0 HB3 LYS A 32 16.380 1.259 -16.992 1.00 44.30 H new ATOM 0 HG2 LYS A 32 14.557 2.266 -18.460 1.00 14.33 H new ATOM 0 HG3 LYS A 32 14.334 2.426 -16.729 1.00 14.33 H new ATOM 0 HD2 LYS A 32 14.503 4.695 -16.787 1.00 65.43 H new ATOM 0 HD3 LYS A 32 15.859 4.665 -17.896 1.00 65.43 H new ATOM 0 HE2 LYS A 32 14.088 5.699 -19.102 1.00 11.41 H new ATOM 0 HE3 LYS A 32 14.200 4.075 -19.749 1.00 11.41 H new ATOM 0 HZ1 LYS A 32 11.911 4.691 -19.323 1.00 3.44 H new ATOM 0 HZ2 LYS A 32 12.362 3.403 -18.312 1.00 3.44 H new ATOM 0 HZ3 LYS A 32 12.253 4.977 -17.685 1.00 3.44 H new ATOM 462 N LYS A 33 19.237 2.385 -15.363 1.00 22.43 N ATOM 463 CA LYS A 33 20.084 1.590 -14.481 1.00 12.25 C ATOM 464 C LYS A 33 20.142 2.203 -13.085 1.00 14.21 C ATOM 465 O LYS A 33 19.616 3.292 -12.852 1.00 32.04 O ATOM 466 CB LYS A 33 21.496 1.479 -15.059 1.00 42.12 C ATOM 467 CG LYS A 33 22.098 2.816 -15.457 1.00 33.04 C ATOM 468 CD LYS A 33 23.463 3.024 -14.822 1.00 73.14 C ATOM 469 CE LYS A 33 23.737 4.497 -14.561 1.00 22.24 C ATOM 470 NZ LYS A 33 25.046 4.926 -15.126 1.00 41.21 N ATOM 0 H LYS A 33 19.746 3.031 -15.966 1.00 22.43 H new ATOM 0 HA LYS A 33 19.650 0.593 -14.404 1.00 12.25 H new ATOM 0 HB2 LYS A 33 22.144 1.003 -14.323 1.00 42.12 H new ATOM 0 HB3 LYS A 33 21.472 0.827 -15.932 1.00 42.12 H new ATOM 0 HG2 LYS A 33 22.189 2.867 -16.542 1.00 33.04 H new ATOM 0 HG3 LYS A 33 21.429 3.622 -15.155 1.00 33.04 H new ATOM 0 HD2 LYS A 33 23.517 2.471 -13.884 1.00 73.14 H new ATOM 0 HD3 LYS A 33 24.235 2.619 -15.476 1.00 73.14 H new ATOM 0 HE2 LYS A 33 22.939 5.098 -14.997 1.00 22.24 H new ATOM 0 HE3 LYS A 33 23.726 4.684 -13.487 1.00 22.24 H new ATOM 0 HZ1 LYS A 33 25.196 5.936 -14.927 1.00 41.21 H new ATOM 0 HZ2 LYS A 33 25.810 4.371 -14.692 1.00 41.21 H new ATOM 0 HZ3 LYS A 33 25.047 4.772 -16.154 1.00 41.21 H new ATOM 484 N CYS A 34 20.785 1.498 -12.160 1.00 52.22 N ATOM 485 CA CYS A 34 20.913 1.973 -10.788 1.00 34.23 C ATOM 486 C CYS A 34 22.352 2.381 -10.485 1.00 74.12 C ATOM 487 O CYS A 34 23.292 1.899 -11.118 1.00 13.42 O ATOM 488 CB CYS A 34 20.461 0.889 -9.807 1.00 24.31 C ATOM 489 SG CYS A 34 18.746 1.080 -9.225 1.00 0.24 S ATOM 0 H CYS A 34 21.226 0.595 -12.336 1.00 52.22 H new ATOM 0 HA CYS A 34 20.274 2.848 -10.672 1.00 34.23 H new ATOM 0 HB2 CYS A 34 20.564 -0.085 -10.286 1.00 24.31 H new ATOM 0 HB3 CYS A 34 21.128 0.893 -8.945 1.00 24.31 H new ATOM 494 N LYS A 35 22.516 3.272 -9.513 1.00 70.22 N ATOM 495 CA LYS A 35 23.839 3.745 -9.124 1.00 21.20 C ATOM 496 C LYS A 35 24.143 3.379 -7.675 1.00 0.34 C ATOM 497 O LYS A 35 25.299 3.386 -7.252 1.00 42.21 O ATOM 498 CB LYS A 35 23.936 5.261 -9.310 1.00 25.30 C ATOM 499 CG LYS A 35 24.970 5.682 -10.340 1.00 73.05 C ATOM 500 CD LYS A 35 26.343 5.857 -9.714 1.00 11.21 C ATOM 501 CE LYS A 35 27.434 5.922 -10.772 1.00 20.23 C ATOM 502 NZ LYS A 35 27.896 4.565 -11.175 1.00 62.03 N ATOM 0 H LYS A 35 21.749 3.681 -8.980 1.00 70.22 H new ATOM 0 HA LYS A 35 24.575 3.259 -9.765 1.00 21.20 H new ATOM 0 HB2 LYS A 35 22.961 5.645 -9.608 1.00 25.30 H new ATOM 0 HB3 LYS A 35 24.181 5.721 -8.353 1.00 25.30 H new ATOM 0 HG2 LYS A 35 25.023 4.934 -11.131 1.00 73.05 H new ATOM 0 HG3 LYS A 35 24.660 6.617 -10.806 1.00 73.05 H new ATOM 0 HD2 LYS A 35 26.358 6.769 -9.117 1.00 11.21 H new ATOM 0 HD3 LYS A 35 26.543 5.028 -9.035 1.00 11.21 H new ATOM 0 HE2 LYS A 35 27.060 6.453 -11.647 1.00 20.23 H new ATOM 0 HE3 LYS A 35 28.279 6.494 -10.388 1.00 20.23 H new ATOM 0 HZ1 LYS A 35 28.639 4.652 -11.897 1.00 62.03 H new ATOM 0 HZ2 LYS A 35 28.276 4.067 -10.345 1.00 62.03 H new ATOM 0 HZ3 LYS A 35 27.096 4.027 -11.565 1.00 62.03 H new ATOM 516 N SER A 36 23.098 3.059 -6.918 1.00 50.31 N ATOM 517 CA SER A 36 23.253 2.693 -5.515 1.00 44.02 C ATOM 518 C SER A 36 22.570 1.361 -5.223 1.00 31.24 C ATOM 519 O SER A 36 21.391 1.176 -5.525 1.00 32.04 O ATOM 520 CB SER A 36 22.674 3.785 -4.614 1.00 2.21 C ATOM 521 OG SER A 36 23.628 4.804 -4.369 1.00 64.14 O ATOM 0 H SER A 36 22.135 3.046 -7.253 1.00 50.31 H new ATOM 0 HA SER A 36 24.318 2.588 -5.308 1.00 44.02 H new ATOM 0 HB2 SER A 36 21.789 4.216 -5.083 1.00 2.21 H new ATOM 0 HB3 SER A 36 22.353 3.348 -3.668 1.00 2.21 H new ATOM 0 HG SER A 36 23.233 5.491 -3.792 1.00 64.14 H new ATOM 527 N ASP A 37 23.319 0.436 -4.633 1.00 21.11 N ATOM 528 CA ASP A 37 22.787 -0.880 -4.298 1.00 13.23 C ATOM 529 C ASP A 37 21.646 -0.764 -3.292 1.00 34.11 C ATOM 530 O ASP A 37 20.745 -1.602 -3.262 1.00 34.45 O ATOM 531 CB ASP A 37 23.893 -1.772 -3.733 1.00 32.34 C ATOM 532 CG ASP A 37 23.348 -3.031 -3.087 1.00 12.02 C ATOM 533 OD1 ASP A 37 22.686 -3.821 -3.792 1.00 71.31 O ATOM 534 OD2 ASP A 37 23.584 -3.226 -1.876 1.00 72.24 O ATOM 0 H ASP A 37 24.297 0.573 -4.377 1.00 21.11 H new ATOM 0 HA ASP A 37 22.398 -1.331 -5.211 1.00 13.23 H new ATOM 0 HB2 ASP A 37 24.579 -2.046 -4.534 1.00 32.34 H new ATOM 0 HB3 ASP A 37 24.469 -1.210 -2.998 1.00 32.34 H new ATOM 539 N ARG A 38 21.692 0.279 -2.470 1.00 12.12 N ATOM 540 CA ARG A 38 20.663 0.503 -1.461 1.00 62.11 C ATOM 541 C ARG A 38 19.450 1.201 -2.068 1.00 14.13 C ATOM 542 O ARG A 38 18.367 1.208 -1.481 1.00 74.15 O ATOM 543 CB ARG A 38 21.223 1.339 -0.308 1.00 74.15 C ATOM 544 CG ARG A 38 22.577 0.861 0.189 1.00 10.11 C ATOM 545 CD ARG A 38 23.707 1.709 -0.372 1.00 5.41 C ATOM 546 NE ARG A 38 24.923 0.929 -0.586 1.00 23.13 N ATOM 547 CZ ARG A 38 26.012 1.411 -1.174 1.00 40.14 C ATOM 548 NH1 ARG A 38 26.037 2.665 -1.605 1.00 73.34 N ATOM 549 NH2 ARG A 38 27.079 0.639 -1.333 1.00 24.33 N ATOM 0 H ARG A 38 22.431 0.982 -2.483 1.00 12.12 H new ATOM 0 HA ARG A 38 20.348 -0.467 -1.077 1.00 62.11 H new ATOM 0 HB2 ARG A 38 21.310 2.376 -0.631 1.00 74.15 H new ATOM 0 HB3 ARG A 38 20.514 1.321 0.520 1.00 74.15 H new ATOM 0 HG2 ARG A 38 22.600 0.897 1.278 1.00 10.11 H new ATOM 0 HG3 ARG A 38 22.725 -0.180 -0.098 1.00 10.11 H new ATOM 0 HD2 ARG A 38 23.392 2.155 -1.315 1.00 5.41 H new ATOM 0 HD3 ARG A 38 23.919 2.530 0.313 1.00 5.41 H new ATOM 0 HE ARG A 38 24.937 -0.039 -0.266 1.00 23.13 H new ATOM 0 HH11 ARG A 38 25.219 3.262 -1.485 1.00 73.34 H new ATOM 0 HH12 ARG A 38 26.875 3.033 -2.056 1.00 73.34 H new ATOM 0 HH21 ARG A 38 27.064 -0.326 -1.004 1.00 24.33 H new ATOM 0 HH22 ARG A 38 27.915 1.011 -1.785 1.00 24.33 H new ATOM 563 N HIS A 39 19.638 1.788 -3.245 1.00 44.33 N ATOM 564 CA HIS A 39 18.559 2.489 -3.932 1.00 1.53 C ATOM 565 C HIS A 39 17.323 1.603 -4.049 1.00 22.41 C ATOM 566 O HIS A 39 17.413 0.379 -3.947 1.00 32.34 O ATOM 567 CB HIS A 39 19.015 2.935 -5.321 1.00 51.33 C ATOM 568 CG HIS A 39 18.453 4.259 -5.740 1.00 3.22 C ATOM 569 ND1 HIS A 39 17.206 4.607 -6.135 1.00 22.12 N flip ATOM 570 CD2 HIS A 39 19.204 5.415 -5.785 1.00 64.23 C flip ATOM 571 CE1 HIS A 39 17.226 5.953 -6.408 1.00 50.42 C flip ATOM 572 NE2 HIS A 39 18.443 6.416 -6.188 1.00 70.50 N flip ATOM 0 H HIS A 39 20.528 1.792 -3.744 1.00 44.33 H new ATOM 0 HA HIS A 39 18.299 3.369 -3.344 1.00 1.53 H new ATOM 0 HB2 HIS A 39 20.103 2.990 -5.337 1.00 51.33 H new ATOM 0 HB3 HIS A 39 18.724 2.179 -6.050 1.00 51.33 H new ATOM 0 HD1 HIS A 39 16.401 3.985 -6.215 1.00 22.12 H new ATOM 0 HD2 HIS A 39 20.251 5.490 -5.530 1.00 64.23 H new ATOM 0 HE1 HIS A 39 16.384 6.537 -6.747 1.00 50.42 H new ATOM 580 N HIS A 40 16.170 2.228 -4.263 1.00 40.12 N ATOM 581 CA HIS A 40 14.916 1.495 -4.394 1.00 54.31 C ATOM 582 C HIS A 40 14.459 1.455 -5.849 1.00 42.14 C ATOM 583 O HIS A 40 14.831 2.312 -6.652 1.00 1.25 O ATOM 584 CB HIS A 40 13.833 2.136 -3.525 1.00 40.34 C ATOM 585 CG HIS A 40 13.266 3.395 -4.106 1.00 61.15 C ATOM 586 ND1 HIS A 40 13.872 4.438 -4.720 1.00 43.42 N flip ATOM 587 CD2 HIS A 40 11.919 3.690 -4.092 1.00 2.32 C flip ATOM 588 CE1 HIS A 40 12.891 5.335 -5.063 1.00 43.22 C flip ATOM 589 NE2 HIS A 40 11.721 4.860 -4.673 1.00 14.35 N flip ATOM 0 H HIS A 40 16.078 3.240 -4.349 1.00 40.12 H new ATOM 0 HA HIS A 40 15.085 0.472 -4.056 1.00 54.31 H new ATOM 0 HB2 HIS A 40 13.026 1.419 -3.377 1.00 40.34 H new ATOM 0 HB3 HIS A 40 14.250 2.355 -2.542 1.00 40.34 H new ATOM 0 HD2 HIS A 40 11.147 3.063 -3.672 1.00 2.32 H new ATOM 0 HE1 HIS A 40 13.050 6.276 -5.569 1.00 43.22 H new ATOM 0 HE2 HIS A 40 10.819 5.319 -4.799 1.00 14.35 H new ATOM 597 N CYS A 41 13.652 0.454 -6.184 1.00 11.03 N ATOM 598 CA CYS A 41 13.145 0.301 -7.542 1.00 63.41 C ATOM 599 C CYS A 41 11.625 0.168 -7.544 1.00 61.10 C ATOM 600 O CYS A 41 11.009 -0.033 -6.498 1.00 71.41 O ATOM 601 CB CYS A 41 13.776 -0.924 -8.209 1.00 11.43 C ATOM 602 SG CYS A 41 12.677 -2.374 -8.291 1.00 20.35 S ATOM 0 H CYS A 41 13.335 -0.264 -5.533 1.00 11.03 H new ATOM 0 HA CYS A 41 13.414 1.194 -8.106 1.00 63.41 H new ATOM 0 HB2 CYS A 41 14.083 -0.656 -9.220 1.00 11.43 H new ATOM 0 HB3 CYS A 41 14.679 -1.197 -7.663 1.00 11.43 H new ATOM 607 N GLU A 42 11.028 0.282 -8.726 1.00 40.13 N ATOM 608 CA GLU A 42 9.580 0.175 -8.864 1.00 3.34 C ATOM 609 C GLU A 42 9.210 -0.823 -9.956 1.00 74.24 C ATOM 610 O GLU A 42 9.848 -0.875 -11.008 1.00 0.31 O ATOM 611 CB GLU A 42 8.974 1.544 -9.181 1.00 35.23 C ATOM 612 CG GLU A 42 9.202 2.578 -8.091 1.00 41.15 C ATOM 613 CD GLU A 42 7.977 3.433 -7.832 1.00 73.22 C ATOM 614 OE1 GLU A 42 7.018 2.922 -7.216 1.00 11.53 O ATOM 615 OE2 GLU A 42 7.976 4.611 -8.246 1.00 1.14 O ATOM 0 H GLU A 42 11.524 0.448 -9.602 1.00 40.13 H new ATOM 0 HA GLU A 42 9.175 -0.183 -7.917 1.00 3.34 H new ATOM 0 HB2 GLU A 42 9.399 1.913 -10.114 1.00 35.23 H new ATOM 0 HB3 GLU A 42 7.902 1.429 -9.342 1.00 35.23 H new ATOM 0 HG2 GLU A 42 9.488 2.072 -7.169 1.00 41.15 H new ATOM 0 HG3 GLU A 42 10.036 3.221 -8.374 1.00 41.15 H new ATOM 622 N TYR A 43 8.174 -1.615 -9.700 1.00 4.25 N ATOM 623 CA TYR A 43 7.720 -2.614 -10.659 1.00 32.20 C ATOM 624 C TYR A 43 6.222 -2.481 -10.915 1.00 73.45 C ATOM 625 O TYR A 43 5.415 -2.525 -9.986 1.00 61.14 O ATOM 626 CB TYR A 43 8.039 -4.021 -10.151 1.00 73.42 C ATOM 627 CG TYR A 43 7.363 -5.118 -10.942 1.00 72.34 C ATOM 628 CD1 TYR A 43 7.980 -5.683 -12.052 1.00 43.30 C ATOM 629 CD2 TYR A 43 6.107 -5.590 -10.581 1.00 52.34 C ATOM 630 CE1 TYR A 43 7.366 -6.685 -12.779 1.00 4.45 C ATOM 631 CE2 TYR A 43 5.486 -6.592 -11.301 1.00 61.20 C ATOM 632 CZ TYR A 43 6.120 -7.136 -12.399 1.00 33.32 C ATOM 633 OH TYR A 43 5.504 -8.134 -13.119 1.00 61.21 O ATOM 0 H TYR A 43 7.633 -1.584 -8.836 1.00 4.25 H new ATOM 0 HA TYR A 43 8.247 -2.446 -11.598 1.00 32.20 H new ATOM 0 HB2 TYR A 43 9.118 -4.174 -10.183 1.00 73.42 H new ATOM 0 HB3 TYR A 43 7.737 -4.098 -9.107 1.00 73.42 H new ATOM 0 HD1 TYR A 43 8.957 -5.333 -12.352 1.00 43.30 H new ATOM 0 HD2 TYR A 43 5.608 -5.166 -9.722 1.00 52.34 H new ATOM 0 HE1 TYR A 43 7.859 -7.112 -13.640 1.00 4.45 H new ATOM 0 HE2 TYR A 43 4.510 -6.948 -11.006 1.00 61.20 H new ATOM 0 HH TYR A 43 4.633 -8.336 -12.719 1.00 61.21 H new ATOM 643 N ASP A 44 5.857 -2.320 -12.183 1.00 4.43 N ATOM 644 CA ASP A 44 4.457 -2.182 -12.564 1.00 14.01 C ATOM 645 C ASP A 44 3.803 -3.550 -12.734 1.00 51.33 C ATOM 646 O ASP A 44 3.991 -4.215 -13.752 1.00 62.20 O ATOM 647 CB ASP A 44 4.335 -1.380 -13.861 1.00 2.15 C ATOM 648 CG ASP A 44 3.492 -0.131 -13.692 1.00 61.21 C ATOM 649 OD1 ASP A 44 3.532 0.469 -12.597 1.00 75.51 O ATOM 650 OD2 ASP A 44 2.793 0.247 -14.655 1.00 65.14 O ATOM 0 H ASP A 44 6.512 -2.282 -12.964 1.00 4.43 H new ATOM 0 HA ASP A 44 3.940 -1.648 -11.766 1.00 14.01 H new ATOM 0 HB2 ASP A 44 5.330 -1.099 -14.206 1.00 2.15 H new ATOM 0 HB3 ASP A 44 3.895 -2.010 -14.634 1.00 2.15 H new ATOM 655 N GLU A 45 3.035 -3.963 -11.730 1.00 45.53 N ATOM 656 CA GLU A 45 2.356 -5.252 -11.769 1.00 60.13 C ATOM 657 C GLU A 45 1.267 -5.261 -12.838 1.00 61.23 C ATOM 658 O GLU A 45 1.117 -6.234 -13.579 1.00 15.42 O ATOM 659 CB GLU A 45 1.747 -5.574 -10.403 1.00 23.40 C ATOM 660 CG GLU A 45 2.742 -5.489 -9.258 1.00 24.11 C ATOM 661 CD GLU A 45 2.067 -5.350 -7.907 1.00 62.33 C ATOM 662 OE1 GLU A 45 2.054 -6.341 -7.147 1.00 5.35 O ATOM 663 OE2 GLU A 45 1.552 -4.252 -7.611 1.00 75.32 O ATOM 0 H GLU A 45 2.868 -3.424 -10.881 1.00 45.53 H new ATOM 0 HA GLU A 45 3.093 -6.015 -12.019 1.00 60.13 H new ATOM 0 HB2 GLU A 45 0.924 -4.886 -10.210 1.00 23.40 H new ATOM 0 HB3 GLU A 45 1.323 -6.578 -10.431 1.00 23.40 H new ATOM 0 HG2 GLU A 45 3.367 -6.382 -9.258 1.00 24.11 H new ATOM 0 HG3 GLU A 45 3.403 -4.638 -9.419 1.00 24.11 H new ATOM 670 N HIS A 46 0.509 -4.171 -12.912 1.00 65.53 N ATOM 671 CA HIS A 46 -0.566 -4.053 -13.890 1.00 71.14 C ATOM 672 C HIS A 46 -0.005 -3.969 -15.307 1.00 35.41 C ATOM 673 O HIS A 46 -0.701 -4.265 -16.279 1.00 62.23 O ATOM 674 CB HIS A 46 -1.420 -2.820 -13.594 1.00 33.22 C ATOM 675 CG HIS A 46 -0.648 -1.687 -12.991 1.00 30.53 C ATOM 676 ND1 HIS A 46 -1.156 -0.873 -12.001 1.00 54.43 N ATOM 677 CD2 HIS A 46 0.603 -1.237 -13.241 1.00 45.32 C ATOM 678 CE1 HIS A 46 -0.252 0.031 -11.671 1.00 3.55 C ATOM 679 NE2 HIS A 46 0.826 -0.168 -12.408 1.00 53.01 N ATOM 0 H HIS A 46 0.620 -3.358 -12.307 1.00 65.53 H new ATOM 0 HA HIS A 46 -1.189 -4.944 -13.817 1.00 71.14 H new ATOM 0 HB2 HIS A 46 -1.885 -2.480 -14.519 1.00 33.22 H new ATOM 0 HB3 HIS A 46 -2.226 -3.101 -12.916 1.00 33.22 H new ATOM 0 HD2 HIS A 46 1.297 -1.643 -13.962 1.00 45.32 H new ATOM 0 HE1 HIS A 46 -0.373 0.802 -10.925 1.00 3.55 H new ATOM 0 HE2 HIS A 46 1.684 0.382 -12.365 1.00 53.01 H new ATOM 687 N HIS A 47 1.256 -3.564 -15.416 1.00 53.31 N ATOM 688 CA HIS A 47 1.910 -3.441 -16.714 1.00 54.21 C ATOM 689 C HIS A 47 2.883 -4.593 -16.943 1.00 44.21 C ATOM 690 O HIS A 47 3.478 -4.714 -18.014 1.00 40.34 O ATOM 691 CB HIS A 47 2.649 -2.106 -16.812 1.00 54.12 C ATOM 692 CG HIS A 47 2.560 -1.470 -18.165 1.00 71.24 C ATOM 693 ND1 HIS A 47 2.771 -2.164 -19.338 1.00 44.12 N ATOM 694 CD2 HIS A 47 2.279 -0.197 -18.529 1.00 13.13 C ATOM 695 CE1 HIS A 47 2.626 -1.345 -20.364 1.00 40.42 C ATOM 696 NE2 HIS A 47 2.326 -0.145 -19.900 1.00 43.21 N ATOM 0 H HIS A 47 1.845 -3.315 -14.622 1.00 53.31 H new ATOM 0 HA HIS A 47 1.141 -3.479 -17.486 1.00 54.21 H new ATOM 0 HB2 HIS A 47 2.242 -1.420 -16.069 1.00 54.12 H new ATOM 0 HB3 HIS A 47 3.698 -2.262 -16.561 1.00 54.12 H new ATOM 0 HD1 HIS A 47 3.003 -3.155 -19.403 1.00 44.12 H new ATOM 0 HD2 HIS A 47 2.059 0.625 -17.864 1.00 13.13 H new ATOM 0 HE1 HIS A 47 2.734 -1.611 -21.405 1.00 40.42 H new ATOM 704 N LYS A 48 3.042 -5.437 -15.930 1.00 24.05 N ATOM 705 CA LYS A 48 3.943 -6.580 -16.019 1.00 43.12 C ATOM 706 C LYS A 48 5.321 -6.149 -16.511 1.00 25.21 C ATOM 707 O LYS A 48 5.923 -6.810 -17.358 1.00 22.04 O ATOM 708 CB LYS A 48 3.363 -7.640 -16.958 1.00 64.13 C ATOM 709 CG LYS A 48 1.983 -8.125 -16.550 1.00 50.41 C ATOM 710 CD LYS A 48 1.033 -8.164 -17.735 1.00 53.41 C ATOM 711 CE LYS A 48 0.124 -6.944 -17.761 1.00 72.30 C ATOM 712 NZ LYS A 48 -0.105 -6.452 -19.148 1.00 23.22 N ATOM 0 H LYS A 48 2.558 -5.351 -15.036 1.00 24.05 H new ATOM 0 HA LYS A 48 4.050 -7.006 -15.021 1.00 43.12 H new ATOM 0 HB2 LYS A 48 3.311 -7.230 -17.967 1.00 64.13 H new ATOM 0 HB3 LYS A 48 4.042 -8.492 -16.994 1.00 64.13 H new ATOM 0 HG2 LYS A 48 2.061 -9.120 -16.112 1.00 50.41 H new ATOM 0 HG3 LYS A 48 1.579 -7.468 -15.780 1.00 50.41 H new ATOM 0 HD2 LYS A 48 1.606 -8.212 -18.661 1.00 53.41 H new ATOM 0 HD3 LYS A 48 0.428 -9.069 -17.688 1.00 53.41 H new ATOM 0 HE2 LYS A 48 -0.832 -7.194 -17.302 1.00 72.30 H new ATOM 0 HE3 LYS A 48 0.567 -6.148 -17.162 1.00 72.30 H new ATOM 0 HZ1 LYS A 48 -0.729 -5.620 -19.123 1.00 23.22 H new ATOM 0 HZ2 LYS A 48 0.805 -6.189 -19.578 1.00 23.22 H new ATOM 0 HZ3 LYS A 48 -0.551 -7.202 -19.713 1.00 23.22 H new ATOM 726 N ARG A 49 5.816 -5.039 -15.974 1.00 10.32 N ATOM 727 CA ARG A 49 7.123 -4.521 -16.358 1.00 44.42 C ATOM 728 C ARG A 49 7.925 -4.102 -15.129 1.00 41.02 C ATOM 729 O ARG A 49 7.358 -3.742 -14.098 1.00 14.32 O ATOM 730 CB ARG A 49 6.965 -3.331 -17.307 1.00 4.12 C ATOM 731 CG ARG A 49 6.513 -2.056 -16.614 1.00 41.33 C ATOM 732 CD ARG A 49 6.006 -1.028 -17.614 1.00 61.54 C ATOM 733 NE ARG A 49 6.933 0.090 -17.768 1.00 60.43 N ATOM 734 CZ ARG A 49 6.714 1.120 -18.578 1.00 30.32 C ATOM 735 NH1 ARG A 49 5.605 1.174 -19.303 1.00 20.55 N ATOM 736 NH2 ARG A 49 7.605 2.099 -18.663 1.00 41.22 N ATOM 0 H ARG A 49 5.331 -4.481 -15.271 1.00 10.32 H new ATOM 0 HA ARG A 49 7.665 -5.316 -16.870 1.00 44.42 H new ATOM 0 HB2 ARG A 49 7.916 -3.146 -17.806 1.00 4.12 H new ATOM 0 HB3 ARG A 49 6.243 -3.589 -18.082 1.00 4.12 H new ATOM 0 HG2 ARG A 49 5.724 -2.289 -15.899 1.00 41.33 H new ATOM 0 HG3 ARG A 49 7.343 -1.635 -16.047 1.00 41.33 H new ATOM 0 HD2 ARG A 49 5.853 -1.508 -18.581 1.00 61.54 H new ATOM 0 HD3 ARG A 49 5.036 -0.652 -17.287 1.00 61.54 H new ATOM 0 HE ARG A 49 7.796 0.079 -17.224 1.00 60.43 H new ATOM 0 HH11 ARG A 49 4.917 0.423 -19.240 1.00 20.55 H new ATOM 0 HH12 ARG A 49 5.440 1.966 -19.924 1.00 20.55 H new ATOM 0 HH21 ARG A 49 8.459 2.061 -18.106 1.00 41.22 H new ATOM 0 HH22 ARG A 49 7.436 2.890 -19.285 1.00 41.22 H new ATOM 750 N VAL A 50 9.248 -4.153 -15.247 1.00 2.34 N ATOM 751 CA VAL A 50 10.128 -3.778 -14.146 1.00 63.41 C ATOM 752 C VAL A 50 10.836 -2.459 -14.433 1.00 22.02 C ATOM 753 O VAL A 50 11.312 -2.227 -15.544 1.00 55.54 O ATOM 754 CB VAL A 50 11.184 -4.867 -13.877 1.00 1.14 C ATOM 755 CG1 VAL A 50 11.574 -4.880 -12.407 1.00 24.45 C ATOM 756 CG2 VAL A 50 10.667 -6.230 -14.312 1.00 12.31 C ATOM 0 H VAL A 50 9.734 -4.450 -16.093 1.00 2.34 H new ATOM 0 HA VAL A 50 9.500 -3.665 -13.263 1.00 63.41 H new ATOM 0 HB VAL A 50 12.074 -4.638 -14.463 1.00 1.14 H new ATOM 0 HG11 VAL A 50 12.321 -5.655 -12.236 1.00 24.45 H new ATOM 0 HG12 VAL A 50 11.988 -3.910 -12.132 1.00 24.45 H new ATOM 0 HG13 VAL A 50 10.693 -5.084 -11.799 1.00 24.45 H new ATOM 0 HG21 VAL A 50 11.426 -6.987 -14.115 1.00 12.31 H new ATOM 0 HG22 VAL A 50 9.761 -6.470 -13.755 1.00 12.31 H new ATOM 0 HG23 VAL A 50 10.443 -6.211 -15.378 1.00 12.31 H new ATOM 766 N ASP A 51 10.903 -1.598 -13.423 1.00 61.41 N ATOM 767 CA ASP A 51 11.555 -0.302 -13.566 1.00 11.44 C ATOM 768 C ASP A 51 12.512 -0.044 -12.406 1.00 30.10 C ATOM 769 O ASP A 51 12.261 -0.461 -11.275 1.00 75.30 O ATOM 770 CB ASP A 51 10.510 0.813 -13.638 1.00 20.00 C ATOM 771 CG ASP A 51 9.344 0.456 -14.539 1.00 31.15 C ATOM 772 OD1 ASP A 51 9.401 0.784 -15.742 1.00 64.24 O ATOM 773 OD2 ASP A 51 8.374 -0.152 -14.040 1.00 22.32 O ATOM 0 H ASP A 51 10.514 -1.775 -12.497 1.00 61.41 H new ATOM 0 HA ASP A 51 12.129 -0.312 -14.492 1.00 11.44 H new ATOM 0 HB2 ASP A 51 10.139 1.025 -12.635 1.00 20.00 H new ATOM 0 HB3 ASP A 51 10.981 1.726 -14.003 1.00 20.00 H new ATOM 778 N CYS A 52 13.611 0.645 -12.694 1.00 61.35 N ATOM 779 CA CYS A 52 14.608 0.957 -11.677 1.00 75.01 C ATOM 780 C CYS A 52 14.706 2.464 -11.457 1.00 64.21 C ATOM 781 O CYS A 52 13.857 3.225 -11.920 1.00 5.01 O ATOM 782 CB CYS A 52 15.973 0.399 -12.083 1.00 2.03 C ATOM 783 SG CYS A 52 16.259 -1.321 -11.557 1.00 25.43 S ATOM 0 H CYS A 52 13.834 0.998 -13.625 1.00 61.35 H new ATOM 0 HA CYS A 52 14.297 0.491 -10.742 1.00 75.01 H new ATOM 0 HB2 CYS A 52 16.069 0.457 -13.167 1.00 2.03 H new ATOM 0 HB3 CYS A 52 16.753 1.032 -11.659 1.00 2.03 H new ATOM 788 N GLN A 53 15.748 2.885 -10.748 1.00 45.50 N ATOM 789 CA GLN A 53 15.958 4.301 -10.466 1.00 72.34 C ATOM 790 C GLN A 53 16.253 5.073 -11.748 1.00 74.01 C ATOM 791 O GLN A 53 17.299 4.888 -12.371 1.00 10.32 O ATOM 792 CB GLN A 53 17.107 4.480 -9.473 1.00 42.21 C ATOM 793 CG GLN A 53 18.483 4.319 -10.099 1.00 41.41 C ATOM 794 CD GLN A 53 19.046 5.629 -10.614 1.00 44.15 C ATOM 795 OE1 GLN A 53 18.517 6.703 -10.325 1.00 61.50 O ATOM 796 NE2 GLN A 53 20.126 5.548 -11.383 1.00 62.31 N ATOM 0 H GLN A 53 16.460 2.267 -10.358 1.00 45.50 H new ATOM 0 HA GLN A 53 15.043 4.698 -10.027 1.00 72.34 H new ATOM 0 HB2 GLN A 53 17.036 5.470 -9.022 1.00 42.21 H new ATOM 0 HB3 GLN A 53 16.996 3.754 -8.667 1.00 42.21 H new ATOM 0 HG2 GLN A 53 19.167 3.899 -9.361 1.00 41.41 H new ATOM 0 HG3 GLN A 53 18.423 3.605 -10.921 1.00 41.41 H new ATOM 0 HE21 GLN A 53 20.532 4.637 -11.598 1.00 62.31 H new ATOM 0 HE22 GLN A 53 20.549 6.397 -11.759 1.00 62.31 H new ATOM 805 N THR A 54 15.323 5.939 -12.138 1.00 51.54 N ATOM 806 CA THR A 54 15.482 6.739 -13.347 1.00 30.24 C ATOM 807 C THR A 54 15.305 8.224 -13.051 1.00 35.41 C ATOM 808 O THR A 54 14.605 8.616 -12.117 1.00 31.01 O ATOM 809 CB THR A 54 14.475 6.320 -14.434 1.00 71.42 C ATOM 810 OG1 THR A 54 14.095 7.458 -15.215 1.00 41.12 O ATOM 811 CG2 THR A 54 13.238 5.689 -13.812 1.00 51.42 C ATOM 0 H THR A 54 14.452 6.105 -11.634 1.00 51.54 H new ATOM 0 HA THR A 54 16.494 6.562 -13.712 1.00 30.24 H new ATOM 0 HB THR A 54 14.955 5.583 -15.077 1.00 71.42 H new ATOM 0 HG1 THR A 54 13.456 7.183 -15.905 1.00 41.12 H new ATOM 0 HG21 THR A 54 12.541 5.401 -14.599 1.00 51.42 H new ATOM 0 HG22 THR A 54 13.527 4.806 -13.243 1.00 51.42 H new ATOM 0 HG23 THR A 54 12.758 6.408 -13.148 1.00 51.42 H new ATOM 819 N PRO A 55 15.952 9.071 -13.864 1.00 54.34 N ATOM 820 CA PRO A 55 15.879 10.527 -13.710 1.00 43.21 C ATOM 821 C PRO A 55 14.504 11.080 -14.067 1.00 11.41 C ATOM 822 O PRO A 55 13.937 10.739 -15.105 1.00 15.22 O ATOM 823 CB PRO A 55 16.934 11.041 -14.694 1.00 31.05 C ATOM 824 CG PRO A 55 17.047 9.969 -15.722 1.00 21.13 C ATOM 825 CD PRO A 55 16.803 8.674 -14.998 1.00 23.40 C ATOM 0 HA PRO A 55 16.050 10.837 -12.679 1.00 43.21 H new ATOM 0 HB2 PRO A 55 16.631 11.988 -15.141 1.00 31.05 H new ATOM 0 HB3 PRO A 55 17.888 11.215 -14.197 1.00 31.05 H new ATOM 0 HG2 PRO A 55 16.318 10.114 -16.519 1.00 21.13 H new ATOM 0 HG3 PRO A 55 18.033 9.976 -16.187 1.00 21.13 H new ATOM 0 HD2 PRO A 55 16.306 7.944 -15.637 1.00 23.40 H new ATOM 0 HD3 PRO A 55 17.735 8.220 -14.661 1.00 23.40 H new ATOM 833 N VAL A 56 13.972 11.937 -13.200 1.00 64.22 N ATOM 834 CA VAL A 56 12.664 12.539 -13.425 1.00 34.30 C ATOM 835 C VAL A 56 12.621 13.972 -12.906 1.00 63.34 C ATOM 836 O VAL A 56 13.002 14.908 -13.608 1.00 51.35 O ATOM 837 CB VAL A 56 11.547 11.725 -12.744 1.00 61.22 C ATOM 838 CG1 VAL A 56 11.605 11.898 -11.234 1.00 62.40 C ATOM 839 CG2 VAL A 56 10.185 12.134 -13.284 1.00 1.31 C ATOM 0 H VAL A 56 14.428 12.229 -12.336 1.00 64.22 H new ATOM 0 HA VAL A 56 12.498 12.541 -14.502 1.00 34.30 H new ATOM 0 HB VAL A 56 11.700 10.670 -12.971 1.00 61.22 H new ATOM 0 HG11 VAL A 56 10.809 11.316 -10.770 1.00 62.40 H new ATOM 0 HG12 VAL A 56 12.570 11.551 -10.865 1.00 62.40 H new ATOM 0 HG13 VAL A 56 11.478 12.951 -10.983 1.00 62.40 H new ATOM 0 HG21 VAL A 56 9.408 11.549 -12.792 1.00 1.31 H new ATOM 0 HG22 VAL A 56 10.020 13.194 -13.089 1.00 1.31 H new ATOM 0 HG23 VAL A 56 10.150 11.953 -14.358 1.00 1.31 H new TER 849 VAL A 56