USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=15 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= -0.158 F(o=-0.8,f=-0.16) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc=-0.00376 F(o=-0.94,f=-0.16) USER MOD Set 2.1: A 15 TYR OH : rot 116:sc= 2.05 USER MOD Set 2.2: A 43 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 11 ASN : amide:sc= -1.73 X(o=-2,f=-2.3!) USER MOD Set 3.2: A 28 SER OG : rot 39:sc= -0.309 USER MOD Single : A 1 LYS N :NH3+ 154:sc= 0.0348 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.148 X(o=-0.15,f=0) USER MOD Single : A 12 THR OG1 : rot -72:sc= 0.559 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 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= -3.22 K(o=-3.2,f=-8!) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.017 F(o=-0.65,f=-0.017) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0104 F(o=-1.7!,f=-0.01) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.0962 F(o=-0.71,f=-0.096) 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 46 HIS :FLIP no HD1:sc= -0.142 F(o=-2,f=-0.14) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -2.55! C(o=-2.5!,f=-4.7!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.882 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.395 -1.776 1.365 1.00 43.23 N ATOM 2 CA LYS A 1 3.629 -1.569 -0.060 1.00 12.14 C ATOM 3 C LYS A 1 4.513 -2.672 -0.632 1.00 5.21 C ATOM 4 O LYS A 1 5.033 -3.510 0.105 1.00 34.24 O ATOM 5 CB LYS A 1 4.279 -0.204 -0.298 1.00 33.01 C ATOM 6 CG LYS A 1 3.351 0.806 -0.951 1.00 31.20 C ATOM 7 CD LYS A 1 3.779 1.117 -2.375 1.00 45.31 C ATOM 8 CE LYS A 1 4.874 2.173 -2.409 1.00 62.25 C ATOM 9 NZ LYS A 1 4.726 3.087 -3.575 1.00 44.43 N ATOM 0 H1 LYS A 1 3.196 -0.862 1.820 1.00 43.23 H new ATOM 0 H2 LYS A 1 2.582 -2.412 1.495 1.00 43.23 H new ATOM 0 H3 LYS A 1 4.240 -2.202 1.797 1.00 43.23 H new ATOM 0 HA LYS A 1 2.666 -1.599 -0.569 1.00 12.14 H new ATOM 0 HB2 LYS A 1 4.624 0.196 0.655 1.00 33.01 H new ATOM 0 HB3 LYS A 1 5.160 -0.335 -0.927 1.00 33.01 H new ATOM 0 HG2 LYS A 1 2.333 0.418 -0.953 1.00 31.20 H new ATOM 0 HG3 LYS A 1 3.341 1.725 -0.364 1.00 31.20 H new ATOM 0 HD2 LYS A 1 4.135 0.206 -2.856 1.00 45.31 H new ATOM 0 HD3 LYS A 1 2.919 1.464 -2.947 1.00 45.31 H new ATOM 0 HE2 LYS A 1 4.848 2.753 -1.487 1.00 62.25 H new ATOM 0 HE3 LYS A 1 5.848 1.685 -2.451 1.00 62.25 H new ATOM 0 HZ1 LYS A 1 5.491 3.792 -3.563 1.00 44.43 H new ATOM 0 HZ2 LYS A 1 4.776 2.537 -4.456 1.00 44.43 H new ATOM 0 HZ3 LYS A 1 3.807 3.572 -3.522 1.00 44.43 H new ATOM 23 N PHE A 2 4.682 -2.665 -1.950 1.00 3.40 N ATOM 24 CA PHE A 2 5.505 -3.664 -2.621 1.00 20.42 C ATOM 25 C PHE A 2 6.910 -3.128 -2.881 1.00 14.44 C ATOM 26 O PHE A 2 7.762 -3.827 -3.426 1.00 42.21 O ATOM 27 CB PHE A 2 4.856 -4.087 -3.940 1.00 64.45 C ATOM 28 CG PHE A 2 5.143 -3.148 -5.077 1.00 74.32 C ATOM 29 CD1 PHE A 2 4.229 -2.168 -5.430 1.00 61.35 C ATOM 30 CD2 PHE A 2 6.325 -3.246 -5.793 1.00 1.01 C ATOM 31 CE1 PHE A 2 4.490 -1.302 -6.476 1.00 34.22 C ATOM 32 CE2 PHE A 2 6.591 -2.383 -6.839 1.00 2.43 C ATOM 33 CZ PHE A 2 5.672 -1.410 -7.181 1.00 72.34 C ATOM 0 H PHE A 2 4.260 -1.978 -2.575 1.00 3.40 H new ATOM 0 HA PHE A 2 5.583 -4.532 -1.967 1.00 20.42 H new ATOM 0 HB2 PHE A 2 5.207 -5.084 -4.205 1.00 64.45 H new ATOM 0 HB3 PHE A 2 3.777 -4.156 -3.799 1.00 64.45 H new ATOM 0 HD1 PHE A 2 3.303 -2.080 -4.882 1.00 61.35 H new ATOM 0 HD2 PHE A 2 7.047 -4.005 -5.531 1.00 1.01 H new ATOM 0 HE1 PHE A 2 3.770 -0.542 -6.741 1.00 34.22 H new ATOM 0 HE2 PHE A 2 7.517 -2.469 -7.389 1.00 2.43 H new ATOM 0 HZ PHE A 2 5.878 -0.735 -7.999 1.00 72.34 H new ATOM 43 N GLY A 3 7.142 -1.879 -2.486 1.00 22.44 N ATOM 44 CA GLY A 3 8.444 -1.269 -2.684 1.00 54.24 C ATOM 45 C GLY A 3 9.567 -2.286 -2.688 1.00 20.51 C ATOM 46 O GLY A 3 9.613 -3.174 -1.837 1.00 0.31 O ATOM 0 H GLY A 3 6.452 -1.280 -2.033 1.00 22.44 H new ATOM 0 HA2 GLY A 3 8.447 -0.726 -3.629 1.00 54.24 H new ATOM 0 HA3 GLY A 3 8.623 -0.538 -1.895 1.00 54.24 H new ATOM 50 N GLY A 4 10.476 -2.159 -3.650 1.00 71.42 N ATOM 51 CA GLY A 4 11.591 -3.083 -3.744 1.00 20.30 C ATOM 52 C GLY A 4 12.933 -2.379 -3.704 1.00 54.22 C ATOM 53 O GLY A 4 12.997 -1.164 -3.520 1.00 10.04 O ATOM 0 H GLY A 4 10.460 -1.433 -4.366 1.00 71.42 H new ATOM 0 HA2 GLY A 4 11.535 -3.799 -2.924 1.00 20.30 H new ATOM 0 HA3 GLY A 4 11.510 -3.652 -4.670 1.00 20.30 H new ATOM 57 N GLU A 5 14.006 -3.144 -3.876 1.00 43.51 N ATOM 58 CA GLU A 5 15.353 -2.584 -3.856 1.00 72.22 C ATOM 59 C GLU A 5 15.998 -2.670 -5.236 1.00 62.33 C ATOM 60 O GLU A 5 15.642 -3.524 -6.049 1.00 30.43 O ATOM 61 CB GLU A 5 16.219 -3.318 -2.830 1.00 15.55 C ATOM 62 CG GLU A 5 15.518 -3.557 -1.503 1.00 31.22 C ATOM 63 CD GLU A 5 16.343 -4.401 -0.551 1.00 63.32 C ATOM 64 OE1 GLU A 5 16.427 -4.039 0.641 1.00 25.52 O ATOM 65 OE2 GLU A 5 16.905 -5.423 -0.998 1.00 40.14 O ATOM 0 H GLU A 5 13.970 -4.152 -4.031 1.00 43.51 H new ATOM 0 HA GLU A 5 15.278 -1.534 -3.573 1.00 72.22 H new ATOM 0 HB2 GLU A 5 16.527 -4.277 -3.247 1.00 15.55 H new ATOM 0 HB3 GLU A 5 17.127 -2.741 -2.653 1.00 15.55 H new ATOM 0 HG2 GLU A 5 15.298 -2.598 -1.035 1.00 31.22 H new ATOM 0 HG3 GLU A 5 14.563 -4.050 -1.685 1.00 31.22 H new ATOM 72 N CYS A 6 16.950 -1.779 -5.495 1.00 35.33 N ATOM 73 CA CYS A 6 17.645 -1.752 -6.776 1.00 20.24 C ATOM 74 C CYS A 6 19.143 -1.975 -6.586 1.00 52.12 C ATOM 75 O CYS A 6 19.739 -1.476 -5.632 1.00 22.21 O ATOM 76 CB CYS A 6 17.402 -0.418 -7.483 1.00 43.44 C ATOM 77 SG CYS A 6 17.934 -0.393 -9.226 1.00 14.53 S ATOM 0 H CYS A 6 17.258 -1.066 -4.834 1.00 35.33 H new ATOM 0 HA CYS A 6 17.251 -2.559 -7.393 1.00 20.24 H new ATOM 0 HB2 CYS A 6 16.339 -0.182 -7.435 1.00 43.44 H new ATOM 0 HB3 CYS A 6 17.928 0.369 -6.942 1.00 43.44 H new ATOM 82 N SER A 7 19.744 -2.727 -7.502 1.00 61.14 N ATOM 83 CA SER A 7 21.171 -3.019 -7.435 1.00 21.31 C ATOM 84 C SER A 7 21.961 -2.081 -8.342 1.00 61.24 C ATOM 85 O SER A 7 21.431 -1.551 -9.319 1.00 53.43 O ATOM 86 CB SER A 7 21.435 -4.473 -7.832 1.00 31.13 C ATOM 87 OG SER A 7 22.205 -5.139 -6.846 1.00 31.11 O ATOM 0 H SER A 7 19.265 -3.145 -8.299 1.00 61.14 H new ATOM 0 HA SER A 7 21.500 -2.865 -6.407 1.00 21.31 H new ATOM 0 HB2 SER A 7 20.487 -4.993 -7.971 1.00 31.13 H new ATOM 0 HB3 SER A 7 21.958 -4.503 -8.788 1.00 31.13 H new ATOM 0 HG SER A 7 22.359 -6.067 -7.122 1.00 31.11 H new ATOM 93 N LEU A 8 23.232 -1.881 -8.013 1.00 23.04 N ATOM 94 CA LEU A 8 24.098 -1.007 -8.797 1.00 13.10 C ATOM 95 C LEU A 8 24.640 -1.735 -10.023 1.00 23.05 C ATOM 96 O LEU A 8 24.484 -1.273 -11.153 1.00 1.41 O ATOM 97 CB LEU A 8 25.256 -0.499 -7.937 1.00 42.42 C ATOM 98 CG LEU A 8 26.395 0.195 -8.687 1.00 34.43 C ATOM 99 CD1 LEU A 8 25.845 1.066 -9.805 1.00 55.01 C ATOM 100 CD2 LEU A 8 27.238 1.023 -7.728 1.00 73.02 C ATOM 0 H LEU A 8 23.686 -2.312 -7.208 1.00 23.04 H new ATOM 0 HA LEU A 8 23.505 -0.157 -9.135 1.00 13.10 H new ATOM 0 HB2 LEU A 8 24.856 0.197 -7.199 1.00 42.42 H new ATOM 0 HB3 LEU A 8 25.671 -1.343 -7.387 1.00 42.42 H new ATOM 0 HG LEU A 8 27.032 -0.570 -9.131 1.00 34.43 H new ATOM 0 HD11 LEU A 8 26.669 1.551 -10.327 1.00 55.01 H new ATOM 0 HD12 LEU A 8 25.285 0.447 -10.506 1.00 55.01 H new ATOM 0 HD13 LEU A 8 25.185 1.825 -9.384 1.00 55.01 H new ATOM 0 HD21 LEU A 8 28.043 1.509 -8.278 1.00 73.02 H new ATOM 0 HD22 LEU A 8 26.613 1.780 -7.255 1.00 73.02 H new ATOM 0 HD23 LEU A 8 27.663 0.373 -6.963 1.00 73.02 H new ATOM 112 N LYS A 9 25.277 -2.878 -9.791 1.00 60.14 N ATOM 113 CA LYS A 9 25.840 -3.674 -10.876 1.00 3.51 C ATOM 114 C LYS A 9 24.811 -4.660 -11.418 1.00 61.13 C ATOM 115 O LYS A 9 24.639 -4.789 -12.631 1.00 12.12 O ATOM 116 CB LYS A 9 27.080 -4.428 -10.391 1.00 62.54 C ATOM 117 CG LYS A 9 28.293 -3.538 -10.185 1.00 51.53 C ATOM 118 CD LYS A 9 28.463 -3.157 -8.724 1.00 65.20 C ATOM 119 CE LYS A 9 29.887 -2.713 -8.426 1.00 64.13 C ATOM 120 NZ LYS A 9 30.172 -2.705 -6.965 1.00 14.35 N ATOM 0 H LYS A 9 25.416 -3.274 -8.861 1.00 60.14 H new ATOM 0 HA LYS A 9 26.126 -2.997 -11.681 1.00 3.51 H new ATOM 0 HB2 LYS A 9 26.845 -4.930 -9.453 1.00 62.54 H new ATOM 0 HB3 LYS A 9 27.329 -5.204 -11.115 1.00 62.54 H new ATOM 0 HG2 LYS A 9 29.188 -4.054 -10.534 1.00 51.53 H new ATOM 0 HG3 LYS A 9 28.190 -2.636 -10.788 1.00 51.53 H new ATOM 0 HD2 LYS A 9 27.770 -2.354 -8.473 1.00 65.20 H new ATOM 0 HD3 LYS A 9 28.206 -4.008 -8.093 1.00 65.20 H new ATOM 0 HE2 LYS A 9 30.588 -3.379 -8.929 1.00 64.13 H new ATOM 0 HE3 LYS A 9 30.049 -1.715 -8.833 1.00 64.13 H new ATOM 0 HZ1 LYS A 9 31.152 -2.397 -6.804 1.00 14.35 H new ATOM 0 HZ2 LYS A 9 29.520 -2.050 -6.488 1.00 14.35 H new ATOM 0 HZ3 LYS A 9 30.043 -3.663 -6.581 1.00 14.35 H new ATOM 134 N HIS A 10 24.128 -5.354 -10.513 1.00 3.31 N ATOM 135 CA HIS A 10 23.114 -6.327 -10.901 1.00 60.33 C ATOM 136 C HIS A 10 21.739 -5.673 -10.990 1.00 35.23 C ATOM 137 O HIS A 10 20.713 -6.344 -10.879 1.00 24.22 O ATOM 138 CB HIS A 10 23.078 -7.484 -9.902 1.00 63.12 C ATOM 139 CG HIS A 10 24.436 -7.933 -9.456 1.00 51.52 C ATOM 140 ND1 HIS A 10 25.093 -9.010 -10.011 1.00 74.45 N ATOM 141 CD2 HIS A 10 25.262 -7.441 -8.503 1.00 72.00 C ATOM 142 CE1 HIS A 10 26.263 -9.164 -9.418 1.00 51.40 C ATOM 143 NE2 HIS A 10 26.390 -8.224 -8.499 1.00 2.50 N ATOM 0 H HIS A 10 24.259 -5.260 -9.506 1.00 3.31 H new ATOM 0 HA HIS A 10 23.376 -6.715 -11.885 1.00 60.33 H new ATOM 0 HB2 HIS A 10 22.500 -7.182 -9.029 1.00 63.12 H new ATOM 0 HB3 HIS A 10 22.556 -8.327 -10.354 1.00 63.12 H new ATOM 0 HD2 HIS A 10 25.070 -6.591 -7.865 1.00 72.00 H new ATOM 0 HE1 HIS A 10 26.991 -9.928 -9.646 1.00 51.40 H new ATOM 0 HE2 HIS A 10 27.195 -8.100 -7.886 1.00 2.50 H new ATOM 151 N ASN A 11 21.725 -4.359 -11.189 1.00 62.22 N ATOM 152 CA ASN A 11 20.476 -3.614 -11.291 1.00 35.20 C ATOM 153 C ASN A 11 19.281 -4.561 -11.348 1.00 72.31 C ATOM 154 O ASN A 11 18.813 -4.925 -12.428 1.00 30.03 O ATOM 155 CB ASN A 11 20.491 -2.719 -12.532 1.00 32.13 C ATOM 156 CG ASN A 11 20.543 -3.517 -13.820 1.00 62.40 C ATOM 157 OD1 ASN A 11 21.230 -4.536 -13.905 1.00 11.32 O ATOM 158 ND2 ASN A 11 19.816 -3.057 -14.831 1.00 74.21 N ATOM 0 H ASN A 11 22.565 -3.788 -11.283 1.00 62.22 H new ATOM 0 HA ASN A 11 20.381 -2.990 -10.402 1.00 35.20 H new ATOM 0 HB2 ASN A 11 19.601 -2.090 -12.533 1.00 32.13 H new ATOM 0 HB3 ASN A 11 21.352 -2.053 -12.486 1.00 32.13 H new ATOM 0 HD21 ASN A 11 19.812 -3.552 -15.723 1.00 74.21 H new ATOM 0 HD22 ASN A 11 19.262 -2.209 -14.716 1.00 74.21 H new ATOM 165 N THR A 12 18.790 -4.958 -10.178 1.00 10.53 N ATOM 166 CA THR A 12 17.651 -5.862 -10.094 1.00 35.34 C ATOM 167 C THR A 12 16.555 -5.286 -9.204 1.00 4.15 C ATOM 168 O THR A 12 16.806 -4.396 -8.390 1.00 42.24 O ATOM 169 CB THR A 12 18.067 -7.241 -9.548 1.00 61.20 C ATOM 170 OG1 THR A 12 19.154 -7.096 -8.627 1.00 43.35 O ATOM 171 CG2 THR A 12 18.476 -8.170 -10.681 1.00 22.41 C ATOM 0 H THR A 12 19.164 -4.667 -9.275 1.00 10.53 H new ATOM 0 HA THR A 12 17.267 -5.981 -11.107 1.00 35.34 H new ATOM 0 HB THR A 12 17.211 -7.677 -9.033 1.00 61.20 H new ATOM 0 HG1 THR A 12 19.972 -6.875 -9.119 1.00 43.35 H new ATOM 0 HG21 THR A 12 18.766 -9.138 -10.271 1.00 22.41 H new ATOM 0 HG22 THR A 12 17.637 -8.302 -11.364 1.00 22.41 H new ATOM 0 HG23 THR A 12 19.319 -7.737 -11.220 1.00 22.41 H new ATOM 179 N CYS A 13 15.340 -5.799 -9.362 1.00 31.05 N ATOM 180 CA CYS A 13 14.205 -5.336 -8.572 1.00 2.20 C ATOM 181 C CYS A 13 13.609 -6.478 -7.755 1.00 34.12 C ATOM 182 O CYS A 13 13.181 -7.494 -8.305 1.00 41.41 O ATOM 183 CB CYS A 13 13.135 -4.733 -9.484 1.00 33.12 C ATOM 184 SG CYS A 13 13.362 -2.958 -9.824 1.00 55.12 S ATOM 0 H CYS A 13 15.116 -6.536 -10.030 1.00 31.05 H new ATOM 0 HA CYS A 13 14.561 -4.569 -7.884 1.00 2.20 H new ATOM 0 HB2 CYS A 13 13.131 -5.275 -10.429 1.00 33.12 H new ATOM 0 HB3 CYS A 13 12.157 -4.882 -9.027 1.00 33.12 H new ATOM 189 N THR A 14 13.583 -6.305 -6.437 1.00 35.11 N ATOM 190 CA THR A 14 13.040 -7.320 -5.543 1.00 73.43 C ATOM 191 C THR A 14 11.868 -6.773 -4.736 1.00 5.32 C ATOM 192 O THR A 14 12.047 -5.921 -3.864 1.00 72.34 O ATOM 193 CB THR A 14 14.114 -7.848 -4.574 1.00 63.43 C ATOM 194 OG1 THR A 14 15.252 -8.313 -5.310 1.00 13.21 O ATOM 195 CG2 THR A 14 13.562 -8.978 -3.718 1.00 4.14 C ATOM 0 H THR A 14 13.932 -5.471 -5.965 1.00 35.11 H new ATOM 0 HA THR A 14 12.693 -8.141 -6.171 1.00 73.43 H new ATOM 0 HB THR A 14 14.414 -7.030 -3.919 1.00 63.43 H new ATOM 0 HG1 THR A 14 15.931 -8.646 -4.687 1.00 13.21 H new ATOM 0 HG21 THR A 14 14.339 -9.335 -3.042 1.00 4.14 H new ATOM 0 HG22 THR A 14 12.714 -8.614 -3.137 1.00 4.14 H new ATOM 0 HG23 THR A 14 13.237 -9.796 -4.361 1.00 4.14 H new ATOM 203 N TYR A 15 10.671 -7.266 -5.030 1.00 70.40 N ATOM 204 CA TYR A 15 9.470 -6.825 -4.332 1.00 15.21 C ATOM 205 C TYR A 15 8.704 -8.014 -3.759 1.00 51.34 C ATOM 206 O TYR A 15 8.937 -9.161 -4.143 1.00 42.20 O ATOM 207 CB TYR A 15 8.567 -6.031 -5.278 1.00 43.21 C ATOM 208 CG TYR A 15 8.097 -6.825 -6.475 1.00 60.54 C ATOM 209 CD1 TYR A 15 6.880 -7.495 -6.454 1.00 74.15 C ATOM 210 CD2 TYR A 15 8.870 -6.908 -7.627 1.00 0.42 C ATOM 211 CE1 TYR A 15 6.446 -8.223 -7.546 1.00 20.13 C ATOM 212 CE2 TYR A 15 8.444 -7.632 -8.723 1.00 52.12 C ATOM 213 CZ TYR A 15 7.231 -8.288 -8.678 1.00 3.03 C ATOM 214 OH TYR A 15 6.804 -9.012 -9.767 1.00 52.32 O ATOM 0 H TYR A 15 10.506 -7.972 -5.748 1.00 70.40 H new ATOM 0 HA TYR A 15 9.776 -6.182 -3.507 1.00 15.21 H new ATOM 0 HB2 TYR A 15 7.698 -5.676 -4.724 1.00 43.21 H new ATOM 0 HB3 TYR A 15 9.105 -5.149 -5.626 1.00 43.21 H new ATOM 0 HD1 TYR A 15 6.262 -7.446 -5.569 1.00 74.15 H new ATOM 0 HD2 TYR A 15 9.821 -6.397 -7.666 1.00 0.42 H new ATOM 0 HE1 TYR A 15 5.497 -8.738 -7.513 1.00 20.13 H new ATOM 0 HE2 TYR A 15 9.057 -7.684 -9.611 1.00 52.12 H new ATOM 0 HH TYR A 15 6.659 -8.408 -10.525 1.00 52.32 H new ATOM 224 N LEU A 16 7.788 -7.732 -2.839 1.00 43.43 N ATOM 225 CA LEU A 16 6.986 -8.776 -2.213 1.00 30.54 C ATOM 226 C LEU A 16 5.497 -8.485 -2.366 1.00 14.14 C ATOM 227 O LEU A 16 4.997 -7.474 -1.872 1.00 52.44 O ATOM 228 CB LEU A 16 7.343 -8.901 -0.730 1.00 62.35 C ATOM 229 CG LEU A 16 7.139 -7.645 0.117 1.00 24.22 C ATOM 230 CD1 LEU A 16 5.924 -7.800 1.018 1.00 74.25 C ATOM 231 CD2 LEU A 16 8.383 -7.352 0.943 1.00 2.34 C ATOM 0 H LEU A 16 7.583 -6.789 -2.510 1.00 43.43 H new ATOM 0 HA LEU A 16 7.206 -9.718 -2.714 1.00 30.54 H new ATOM 0 HB2 LEU A 16 6.747 -9.706 -0.300 1.00 62.35 H new ATOM 0 HB3 LEU A 16 8.388 -9.202 -0.652 1.00 62.35 H new ATOM 0 HG LEU A 16 6.964 -6.803 -0.553 1.00 24.22 H new ATOM 0 HD11 LEU A 16 5.795 -6.896 1.613 1.00 74.25 H new ATOM 0 HD12 LEU A 16 5.036 -7.962 0.407 1.00 74.25 H new ATOM 0 HD13 LEU A 16 6.069 -8.653 1.681 1.00 74.25 H new ATOM 0 HD21 LEU A 16 8.220 -6.455 1.540 1.00 2.34 H new ATOM 0 HD22 LEU A 16 8.588 -8.195 1.603 1.00 2.34 H new ATOM 0 HD23 LEU A 16 9.233 -7.197 0.278 1.00 2.34 H new ATOM 243 N LYS A 17 4.791 -9.379 -3.051 1.00 4.43 N ATOM 244 CA LYS A 17 3.358 -9.221 -3.266 1.00 41.54 C ATOM 245 C LYS A 17 2.562 -10.059 -2.271 1.00 63.03 C ATOM 246 O LYS A 17 2.320 -11.244 -2.497 1.00 3.10 O ATOM 247 CB LYS A 17 2.990 -9.621 -4.697 1.00 35.23 C ATOM 248 CG LYS A 17 1.638 -9.094 -5.147 1.00 43.51 C ATOM 249 CD LYS A 17 0.925 -10.086 -6.050 1.00 11.11 C ATOM 250 CE LYS A 17 0.481 -9.436 -7.352 1.00 25.23 C ATOM 251 NZ LYS A 17 -0.527 -10.264 -8.070 1.00 25.42 N ATOM 0 H LYS A 17 5.189 -10.221 -3.467 1.00 4.43 H new ATOM 0 HA LYS A 17 3.106 -8.172 -3.112 1.00 41.54 H new ATOM 0 HB2 LYS A 17 3.759 -9.254 -5.377 1.00 35.23 H new ATOM 0 HB3 LYS A 17 2.990 -10.708 -4.773 1.00 35.23 H new ATOM 0 HG2 LYS A 17 1.019 -8.885 -4.274 1.00 43.51 H new ATOM 0 HG3 LYS A 17 1.772 -8.150 -5.676 1.00 43.51 H new ATOM 0 HD2 LYS A 17 1.588 -10.923 -6.268 1.00 11.11 H new ATOM 0 HD3 LYS A 17 0.057 -10.493 -5.531 1.00 11.11 H new ATOM 0 HE2 LYS A 17 0.060 -8.453 -7.142 1.00 25.23 H new ATOM 0 HE3 LYS A 17 1.348 -9.281 -7.995 1.00 25.23 H new ATOM 0 HZ1 LYS A 17 -0.804 -9.787 -8.952 1.00 25.42 H new ATOM 0 HZ2 LYS A 17 -0.117 -11.193 -8.293 1.00 25.42 H new ATOM 0 HZ3 LYS A 17 -1.365 -10.391 -7.467 1.00 25.42 H new ATOM 265 N GLY A 18 2.157 -9.435 -1.169 1.00 74.04 N ATOM 266 CA GLY A 18 1.391 -10.139 -0.157 1.00 61.23 C ATOM 267 C GLY A 18 2.269 -10.719 0.934 1.00 34.31 C ATOM 268 O GLY A 18 2.597 -10.038 1.904 1.00 2.40 O ATOM 0 H GLY A 18 2.346 -8.455 -0.959 1.00 74.04 H new ATOM 0 HA2 GLY A 18 0.668 -9.456 0.288 1.00 61.23 H new ATOM 0 HA3 GLY A 18 0.824 -10.942 -0.628 1.00 61.23 H new ATOM 272 N GLY A 19 2.648 -11.984 0.777 1.00 43.13 N ATOM 273 CA GLY A 19 3.488 -12.635 1.765 1.00 11.24 C ATOM 274 C GLY A 19 4.615 -13.430 1.136 1.00 35.01 C ATOM 275 O GLY A 19 5.074 -14.424 1.700 1.00 50.53 O ATOM 0 H GLY A 19 2.388 -12.569 -0.017 1.00 43.13 H new ATOM 0 HA2 GLY A 19 3.907 -11.883 2.433 1.00 11.24 H new ATOM 0 HA3 GLY A 19 2.877 -13.299 2.376 1.00 11.24 H new ATOM 279 N LYS A 20 5.061 -12.994 -0.037 1.00 73.21 N ATOM 280 CA LYS A 20 6.140 -13.672 -0.745 1.00 43.43 C ATOM 281 C LYS A 20 6.955 -12.681 -1.571 1.00 23.13 C ATOM 282 O LYS A 20 6.405 -11.763 -2.176 1.00 54.41 O ATOM 283 CB LYS A 20 5.574 -14.765 -1.654 1.00 65.11 C ATOM 284 CG LYS A 20 6.367 -16.060 -1.614 1.00 45.12 C ATOM 285 CD LYS A 20 6.170 -16.794 -0.299 1.00 23.34 C ATOM 286 CE LYS A 20 4.742 -17.294 -0.148 1.00 14.22 C ATOM 287 NZ LYS A 20 4.634 -18.363 0.884 1.00 54.55 N ATOM 0 H LYS A 20 4.692 -12.174 -0.518 1.00 73.21 H new ATOM 0 HA LYS A 20 6.797 -14.128 -0.004 1.00 43.43 H new ATOM 0 HB2 LYS A 20 4.544 -14.970 -1.363 1.00 65.11 H new ATOM 0 HB3 LYS A 20 5.548 -14.396 -2.679 1.00 65.11 H new ATOM 0 HG2 LYS A 20 6.059 -16.702 -2.440 1.00 45.12 H new ATOM 0 HG3 LYS A 20 7.426 -15.844 -1.756 1.00 45.12 H new ATOM 0 HD2 LYS A 20 6.859 -17.637 -0.245 1.00 23.34 H new ATOM 0 HD3 LYS A 20 6.413 -16.129 0.530 1.00 23.34 H new ATOM 0 HE2 LYS A 20 4.093 -16.461 0.122 1.00 14.22 H new ATOM 0 HE3 LYS A 20 4.388 -17.677 -1.105 1.00 14.22 H new ATOM 0 HZ1 LYS A 20 3.645 -18.677 0.957 1.00 54.55 H new ATOM 0 HZ2 LYS A 20 5.234 -19.168 0.614 1.00 54.55 H new ATOM 0 HZ3 LYS A 20 4.947 -17.991 1.803 1.00 54.55 H new ATOM 301 N ASN A 21 8.270 -12.875 -1.591 1.00 70.41 N ATOM 302 CA ASN A 21 9.160 -11.999 -2.344 1.00 25.25 C ATOM 303 C ASN A 21 9.402 -12.545 -3.748 1.00 23.05 C ATOM 304 O ASN A 21 9.308 -13.750 -3.981 1.00 62.45 O ATOM 305 CB ASN A 21 10.493 -11.840 -1.609 1.00 65.25 C ATOM 306 CG ASN A 21 10.994 -10.409 -1.623 1.00 12.30 C ATOM 307 OD1 ASN A 21 10.253 -9.484 -1.956 1.00 12.55 O ATOM 308 ND2 ASN A 21 12.257 -10.220 -1.261 1.00 24.44 N ATOM 0 H ASN A 21 8.742 -13.631 -1.095 1.00 70.41 H new ATOM 0 HA ASN A 21 8.682 -11.024 -2.431 1.00 25.25 H new ATOM 0 HB2 ASN A 21 10.378 -12.171 -0.577 1.00 65.25 H new ATOM 0 HB3 ASN A 21 11.239 -12.488 -2.070 1.00 65.25 H new ATOM 0 HD21 ASN A 21 12.649 -9.279 -1.251 1.00 24.44 H new ATOM 0 HD22 ASN A 21 12.835 -11.016 -0.992 1.00 24.44 H new ATOM 315 N HIS A 22 9.715 -11.650 -4.679 1.00 52.30 N ATOM 316 CA HIS A 22 9.972 -12.041 -6.060 1.00 74.44 C ATOM 317 C HIS A 22 11.274 -11.428 -6.566 1.00 11.11 C ATOM 318 O HIS A 22 11.849 -10.550 -5.923 1.00 25.24 O ATOM 319 CB HIS A 22 8.810 -11.614 -6.958 1.00 44.43 C ATOM 320 CG HIS A 22 7.488 -12.174 -6.535 1.00 32.50 C ATOM 321 ND1 HIS A 22 6.738 -11.938 -5.433 1.00 43.41 N flip ATOM 322 CD2 HIS A 22 6.788 -13.099 -7.282 1.00 73.23 C flip ATOM 323 CE1 HIS A 22 5.610 -12.715 -5.534 1.00 64.13 C flip ATOM 324 NE2 HIS A 22 5.664 -13.405 -6.659 1.00 53.15 N flip ATOM 0 H HIS A 22 9.797 -10.649 -4.502 1.00 52.30 H new ATOM 0 HA HIS A 22 10.066 -13.126 -6.092 1.00 74.44 H new ATOM 0 HB2 HIS A 22 8.748 -10.526 -6.965 1.00 44.43 H new ATOM 0 HB3 HIS A 22 9.018 -11.928 -7.981 1.00 44.43 H new ATOM 0 HD2 HIS A 22 7.109 -13.509 -8.228 1.00 73.23 H new ATOM 0 HE1 HIS A 22 4.809 -12.755 -4.811 1.00 64.13 H new ATOM 0 HE2 HIS A 22 4.958 -14.062 -6.990 1.00 53.15 H new ATOM 332 N VAL A 23 11.734 -11.896 -7.722 1.00 33.52 N ATOM 333 CA VAL A 23 12.968 -11.394 -8.314 1.00 13.12 C ATOM 334 C VAL A 23 12.769 -11.045 -9.785 1.00 24.33 C ATOM 335 O VAL A 23 12.278 -11.860 -10.566 1.00 41.12 O ATOM 336 CB VAL A 23 14.109 -12.421 -8.190 1.00 75.44 C ATOM 337 CG1 VAL A 23 15.363 -11.912 -8.884 1.00 21.45 C ATOM 338 CG2 VAL A 23 14.387 -12.734 -6.728 1.00 61.40 C ATOM 0 H VAL A 23 11.270 -12.623 -8.267 1.00 33.52 H new ATOM 0 HA VAL A 23 13.240 -10.493 -7.764 1.00 13.12 H new ATOM 0 HB VAL A 23 13.800 -13.343 -8.682 1.00 75.44 H new ATOM 0 HG11 VAL A 23 16.158 -12.651 -8.786 1.00 21.45 H new ATOM 0 HG12 VAL A 23 15.152 -11.744 -9.940 1.00 21.45 H new ATOM 0 HG13 VAL A 23 15.679 -10.976 -8.424 1.00 21.45 H new ATOM 0 HG21 VAL A 23 15.196 -13.461 -6.659 1.00 61.40 H new ATOM 0 HG22 VAL A 23 14.675 -11.820 -6.209 1.00 61.40 H new ATOM 0 HG23 VAL A 23 13.489 -13.145 -6.267 1.00 61.40 H new ATOM 348 N VAL A 24 13.155 -9.829 -10.156 1.00 44.21 N ATOM 349 CA VAL A 24 13.022 -9.372 -11.534 1.00 52.22 C ATOM 350 C VAL A 24 14.211 -8.511 -11.945 1.00 51.15 C ATOM 351 O VAL A 24 14.811 -7.827 -11.117 1.00 73.04 O ATOM 352 CB VAL A 24 11.725 -8.566 -11.735 1.00 53.11 C ATOM 353 CG1 VAL A 24 10.543 -9.500 -11.947 1.00 11.14 C ATOM 354 CG2 VAL A 24 11.481 -7.645 -10.549 1.00 42.21 C ATOM 0 H VAL A 24 13.563 -9.142 -9.521 1.00 44.21 H new ATOM 0 HA VAL A 24 12.989 -10.263 -12.161 1.00 52.22 H new ATOM 0 HB VAL A 24 11.835 -7.950 -12.628 1.00 53.11 H new ATOM 0 HG11 VAL A 24 9.636 -8.913 -12.087 1.00 11.14 H new ATOM 0 HG12 VAL A 24 10.718 -10.114 -12.831 1.00 11.14 H new ATOM 0 HG13 VAL A 24 10.427 -10.144 -11.075 1.00 11.14 H new ATOM 0 HG21 VAL A 24 10.561 -7.083 -10.708 1.00 42.21 H new ATOM 0 HG22 VAL A 24 11.391 -8.239 -9.640 1.00 42.21 H new ATOM 0 HG23 VAL A 24 12.316 -6.952 -10.449 1.00 42.21 H new ATOM 364 N ASN A 25 14.546 -8.550 -13.231 1.00 50.41 N ATOM 365 CA ASN A 25 15.664 -7.773 -13.753 1.00 42.42 C ATOM 366 C ASN A 25 15.178 -6.462 -14.364 1.00 12.34 C ATOM 367 O ASN A 25 14.067 -6.383 -14.890 1.00 22.51 O ATOM 368 CB ASN A 25 16.430 -8.583 -14.801 1.00 2.21 C ATOM 369 CG ASN A 25 17.918 -8.291 -14.783 1.00 42.21 C ATOM 370 OD1 ASN A 25 18.284 -7.064 -15.135 1.00 65.23 O flip ATOM 371 ND2 ASN A 25 18.728 -9.158 -14.456 1.00 45.14 N flip ATOM 0 H ASN A 25 14.059 -9.111 -13.930 1.00 50.41 H new ATOM 0 HA ASN A 25 16.331 -7.541 -12.923 1.00 42.42 H new ATOM 0 HB2 ASN A 25 16.269 -9.646 -14.623 1.00 2.21 H new ATOM 0 HB3 ASN A 25 16.031 -8.361 -15.791 1.00 2.21 H new ATOM 0 HD21 ASN A 25 18.401 -10.088 -14.193 1.00 45.14 H new ATOM 0 HD22 ASN A 25 19.726 -8.947 -14.448 1.00 45.14 H new ATOM 378 N CYS A 26 16.017 -5.434 -14.290 1.00 52.02 N ATOM 379 CA CYS A 26 15.674 -4.126 -14.835 1.00 41.11 C ATOM 380 C CYS A 26 16.312 -3.924 -16.206 1.00 41.35 C ATOM 381 O CYS A 26 17.531 -4.006 -16.354 1.00 54.02 O ATOM 382 CB CYS A 26 16.127 -3.018 -13.882 1.00 32.45 C ATOM 383 SG CYS A 26 14.768 -2.229 -12.960 1.00 70.11 S ATOM 0 H CYS A 26 16.940 -5.482 -13.858 1.00 52.02 H new ATOM 0 HA CYS A 26 14.591 -4.080 -14.947 1.00 41.11 H new ATOM 0 HB2 CYS A 26 16.841 -3.434 -13.171 1.00 32.45 H new ATOM 0 HB3 CYS A 26 16.655 -2.255 -14.454 1.00 32.45 H new ATOM 388 N GLY A 27 15.478 -3.658 -17.208 1.00 24.32 N ATOM 389 CA GLY A 27 15.979 -3.448 -18.554 1.00 34.33 C ATOM 390 C GLY A 27 16.582 -2.070 -18.740 1.00 33.13 C ATOM 391 O GLY A 27 16.073 -1.262 -19.516 1.00 52.03 O ATOM 0 H GLY A 27 14.465 -3.584 -17.111 1.00 24.32 H new ATOM 0 HA2 GLY A 27 16.731 -4.204 -18.780 1.00 34.33 H new ATOM 0 HA3 GLY A 27 15.165 -3.584 -19.267 1.00 34.33 H new ATOM 395 N SER A 28 17.669 -1.800 -18.024 1.00 13.01 N ATOM 396 CA SER A 28 18.339 -0.508 -18.110 1.00 13.44 C ATOM 397 C SER A 28 19.052 -0.353 -19.449 1.00 64.52 C ATOM 398 O SER A 28 19.879 -1.185 -19.824 1.00 2.54 O ATOM 399 CB SER A 28 19.341 -0.352 -16.964 1.00 52.01 C ATOM 400 OG SER A 28 20.288 -1.406 -16.968 1.00 41.15 O ATOM 0 H SER A 28 18.104 -2.459 -17.378 1.00 13.01 H new ATOM 0 HA SER A 28 17.582 0.272 -18.030 1.00 13.44 H new ATOM 0 HB2 SER A 28 19.856 0.604 -17.055 1.00 52.01 H new ATOM 0 HB3 SER A 28 18.810 -0.339 -16.012 1.00 52.01 H new ATOM 0 HG SER A 28 20.538 -1.617 -17.892 1.00 41.15 H new ATOM 406 N ALA A 29 18.726 0.717 -20.167 1.00 20.44 N ATOM 407 CA ALA A 29 19.336 0.982 -21.463 1.00 43.04 C ATOM 408 C ALA A 29 20.409 2.060 -21.355 1.00 11.51 C ATOM 409 O ALA A 29 21.600 1.781 -21.491 1.00 34.24 O ATOM 410 CB ALA A 29 18.274 1.391 -22.473 1.00 10.21 C ATOM 0 H ALA A 29 18.042 1.414 -19.872 1.00 20.44 H new ATOM 0 HA ALA A 29 19.814 0.064 -21.806 1.00 43.04 H new ATOM 0 HB1 ALA A 29 18.744 1.586 -23.437 1.00 10.21 H new ATOM 0 HB2 ALA A 29 17.546 0.587 -22.581 1.00 10.21 H new ATOM 0 HB3 ALA A 29 17.770 2.293 -22.126 1.00 10.21 H new ATOM 416 N ALA A 30 19.979 3.294 -21.110 1.00 73.13 N ATOM 417 CA ALA A 30 20.903 4.414 -20.982 1.00 72.14 C ATOM 418 C ALA A 30 21.061 4.831 -19.524 1.00 42.23 C ATOM 419 O ALA A 30 22.118 4.639 -18.925 1.00 64.34 O ATOM 420 CB ALA A 30 20.425 5.590 -21.821 1.00 45.22 C ATOM 0 H ALA A 30 18.996 3.543 -20.996 1.00 73.13 H new ATOM 0 HA ALA A 30 21.878 4.093 -21.348 1.00 72.14 H new ATOM 0 HB1 ALA A 30 21.124 6.420 -21.716 1.00 45.22 H new ATOM 0 HB2 ALA A 30 20.370 5.292 -22.868 1.00 45.22 H new ATOM 0 HB3 ALA A 30 19.438 5.902 -21.481 1.00 45.22 H new ATOM 426 N ASN A 31 20.003 5.404 -18.959 1.00 44.23 N ATOM 427 CA ASN A 31 20.026 5.850 -17.571 1.00 3.11 C ATOM 428 C ASN A 31 19.042 5.047 -16.725 1.00 43.15 C ATOM 429 O ASN A 31 18.924 5.262 -15.519 1.00 32.41 O ATOM 430 CB ASN A 31 19.691 7.340 -17.486 1.00 54.45 C ATOM 431 CG ASN A 31 18.690 7.768 -18.542 1.00 53.43 C ATOM 432 OD1 ASN A 31 17.523 7.135 -18.542 1.00 52.20 O flip ATOM 433 ND2 ASN A 31 18.963 8.658 -19.348 1.00 73.23 N flip ATOM 0 H ASN A 31 19.120 5.570 -19.441 1.00 44.23 H new ATOM 0 HA ASN A 31 21.031 5.688 -17.180 1.00 3.11 H new ATOM 0 HB2 ASN A 31 19.290 7.564 -16.497 1.00 54.45 H new ATOM 0 HB3 ASN A 31 20.605 7.922 -17.599 1.00 54.45 H new ATOM 0 HD21 ASN A 31 19.873 9.118 -19.311 1.00 73.23 H new ATOM 0 HD22 ASN A 31 18.279 8.935 -20.052 1.00 73.23 H new ATOM 440 N LYS A 32 18.338 4.121 -17.367 1.00 24.40 N ATOM 441 CA LYS A 32 17.366 3.283 -16.676 1.00 14.05 C ATOM 442 C LYS A 32 18.053 2.374 -15.662 1.00 63.43 C ATOM 443 O LYS A 32 17.395 1.642 -14.922 1.00 45.00 O ATOM 444 CB LYS A 32 16.580 2.440 -17.683 1.00 23.01 C ATOM 445 CG LYS A 32 15.512 3.221 -18.428 1.00 42.31 C ATOM 446 CD LYS A 32 14.609 3.982 -17.472 1.00 52.22 C ATOM 447 CE LYS A 32 13.332 4.442 -18.159 1.00 1.40 C ATOM 448 NZ LYS A 32 12.318 3.354 -18.231 1.00 13.53 N ATOM 0 H LYS A 32 18.423 3.932 -18.366 1.00 24.40 H new ATOM 0 HA LYS A 32 16.676 3.936 -16.142 1.00 14.05 H new ATOM 0 HB2 LYS A 32 17.275 2.011 -18.405 1.00 23.01 H new ATOM 0 HB3 LYS A 32 16.110 1.608 -17.159 1.00 23.01 H new ATOM 0 HG2 LYS A 32 15.986 3.920 -19.117 1.00 42.31 H new ATOM 0 HG3 LYS A 32 14.913 2.537 -19.029 1.00 42.31 H new ATOM 0 HD2 LYS A 32 14.358 3.346 -16.623 1.00 52.22 H new ATOM 0 HD3 LYS A 32 15.142 4.846 -17.076 1.00 52.22 H new ATOM 0 HE2 LYS A 32 12.915 5.292 -17.619 1.00 1.40 H new ATOM 0 HE3 LYS A 32 13.566 4.788 -19.166 1.00 1.40 H new ATOM 0 HZ1 LYS A 32 11.463 3.707 -18.706 1.00 13.53 H new ATOM 0 HZ2 LYS A 32 12.706 2.553 -18.768 1.00 13.53 H new ATOM 0 HZ3 LYS A 32 12.076 3.041 -17.269 1.00 13.53 H new ATOM 462 N LYS A 33 19.381 2.425 -15.633 1.00 53.11 N ATOM 463 CA LYS A 33 20.158 1.609 -14.709 1.00 24.51 C ATOM 464 C LYS A 33 20.228 2.262 -13.332 1.00 64.33 C ATOM 465 O LYS A 33 19.760 3.384 -13.142 1.00 12.50 O ATOM 466 CB LYS A 33 21.572 1.390 -15.254 1.00 53.40 C ATOM 467 CG LYS A 33 22.255 2.671 -15.702 1.00 61.43 C ATOM 468 CD LYS A 33 23.589 2.866 -15.001 1.00 70.42 C ATOM 469 CE LYS A 33 23.931 4.340 -14.853 1.00 54.45 C ATOM 470 NZ LYS A 33 25.289 4.650 -15.379 1.00 51.54 N ATOM 0 H LYS A 33 19.941 3.024 -16.240 1.00 53.11 H new ATOM 0 HA LYS A 33 19.660 0.644 -14.609 1.00 24.51 H new ATOM 0 HB2 LYS A 33 22.180 0.914 -14.484 1.00 53.40 H new ATOM 0 HB3 LYS A 33 21.525 0.699 -16.096 1.00 53.40 H new ATOM 0 HG2 LYS A 33 22.410 2.644 -16.781 1.00 61.43 H new ATOM 0 HG3 LYS A 33 21.606 3.522 -15.495 1.00 61.43 H new ATOM 0 HD2 LYS A 33 23.556 2.399 -14.017 1.00 70.42 H new ATOM 0 HD3 LYS A 33 24.375 2.364 -15.566 1.00 70.42 H new ATOM 0 HE2 LYS A 33 23.191 4.939 -15.383 1.00 54.45 H new ATOM 0 HE3 LYS A 33 23.876 4.622 -13.801 1.00 54.45 H new ATOM 0 HZ1 LYS A 33 25.484 5.665 -15.260 1.00 51.54 H new ATOM 0 HZ2 LYS A 33 25.998 4.097 -14.856 1.00 51.54 H new ATOM 0 HZ3 LYS A 33 25.334 4.405 -16.389 1.00 51.54 H new ATOM 484 N CYS A 34 20.818 1.553 -12.375 1.00 75.32 N ATOM 485 CA CYS A 34 20.950 2.063 -11.016 1.00 42.32 C ATOM 486 C CYS A 34 22.399 2.435 -10.714 1.00 1.02 C ATOM 487 O CYS A 34 23.327 1.921 -11.338 1.00 62.04 O ATOM 488 CB CYS A 34 20.458 1.023 -10.008 1.00 10.21 C ATOM 489 SG CYS A 34 18.832 1.404 -9.281 1.00 12.24 S ATOM 0 H CYS A 34 21.212 0.623 -12.516 1.00 75.32 H new ATOM 0 HA CYS A 34 20.337 2.960 -10.930 1.00 42.32 H new ATOM 0 HB2 CYS A 34 20.405 0.052 -10.500 1.00 10.21 H new ATOM 0 HB3 CYS A 34 21.191 0.935 -9.206 1.00 10.21 H new ATOM 494 N LYS A 35 22.585 3.332 -9.751 1.00 63.41 N ATOM 495 CA LYS A 35 23.920 3.772 -9.363 1.00 51.41 C ATOM 496 C LYS A 35 24.233 3.360 -7.928 1.00 44.14 C ATOM 497 O LYS A 35 25.397 3.283 -7.535 1.00 23.10 O ATOM 498 CB LYS A 35 24.040 5.291 -9.506 1.00 55.32 C ATOM 499 CG LYS A 35 25.111 5.727 -10.490 1.00 43.03 C ATOM 500 CD LYS A 35 26.457 5.905 -9.807 1.00 32.30 C ATOM 501 CE LYS A 35 27.340 6.887 -10.561 1.00 54.22 C ATOM 502 NZ LYS A 35 28.619 7.146 -9.845 1.00 1.22 N ATOM 0 H LYS A 35 21.828 3.768 -9.225 1.00 63.41 H new ATOM 0 HA LYS A 35 24.640 3.292 -10.026 1.00 51.41 H new ATOM 0 HB2 LYS A 35 23.079 5.694 -9.826 1.00 55.32 H new ATOM 0 HB3 LYS A 35 24.258 5.723 -8.529 1.00 55.32 H new ATOM 0 HG2 LYS A 35 25.200 4.986 -11.284 1.00 43.03 H new ATOM 0 HG3 LYS A 35 24.814 6.664 -10.961 1.00 43.03 H new ATOM 0 HD2 LYS A 35 26.305 6.260 -8.788 1.00 32.30 H new ATOM 0 HD3 LYS A 35 26.961 4.941 -9.737 1.00 32.30 H new ATOM 0 HE2 LYS A 35 27.554 6.494 -11.555 1.00 54.22 H new ATOM 0 HE3 LYS A 35 26.804 7.826 -10.698 1.00 54.22 H new ATOM 0 HZ1 LYS A 35 29.192 7.820 -10.391 1.00 1.22 H new ATOM 0 HZ2 LYS A 35 28.417 7.545 -8.906 1.00 1.22 H new ATOM 0 HZ3 LYS A 35 29.143 6.254 -9.737 1.00 1.22 H new ATOM 516 N SER A 36 23.188 3.095 -7.152 1.00 31.03 N ATOM 517 CA SER A 36 23.352 2.693 -5.760 1.00 21.42 C ATOM 518 C SER A 36 22.620 1.383 -5.483 1.00 12.12 C ATOM 519 O SER A 36 21.453 1.223 -5.843 1.00 3.44 O ATOM 520 CB SER A 36 22.834 3.788 -4.826 1.00 35.43 C ATOM 521 OG SER A 36 23.893 4.373 -4.089 1.00 11.31 O ATOM 0 H SER A 36 22.218 3.151 -7.463 1.00 31.03 H new ATOM 0 HA SER A 36 24.415 2.541 -5.574 1.00 21.42 H new ATOM 0 HB2 SER A 36 22.324 4.556 -5.408 1.00 35.43 H new ATOM 0 HB3 SER A 36 22.099 3.367 -4.140 1.00 35.43 H new ATOM 0 HG SER A 36 23.536 5.071 -3.501 1.00 11.31 H new ATOM 527 N ASP A 37 23.313 0.449 -4.841 1.00 42.32 N ATOM 528 CA ASP A 37 22.730 -0.847 -4.514 1.00 50.31 C ATOM 529 C ASP A 37 21.588 -0.692 -3.515 1.00 12.02 C ATOM 530 O ASP A 37 20.663 -1.504 -3.484 1.00 11.13 O ATOM 531 CB ASP A 37 23.798 -1.782 -3.946 1.00 4.24 C ATOM 532 CG ASP A 37 23.202 -3.017 -3.299 1.00 43.12 C ATOM 533 OD1 ASP A 37 22.514 -3.783 -4.006 1.00 14.15 O ATOM 534 OD2 ASP A 37 23.425 -3.218 -2.087 1.00 42.12 O ATOM 0 H ASP A 37 24.280 0.565 -4.537 1.00 42.32 H new ATOM 0 HA ASP A 37 22.330 -1.280 -5.431 1.00 50.31 H new ATOM 0 HB2 ASP A 37 24.474 -2.085 -4.746 1.00 4.24 H new ATOM 0 HB3 ASP A 37 24.395 -1.243 -3.211 1.00 4.24 H new ATOM 539 N ARG A 38 21.660 0.355 -2.699 1.00 32.30 N ATOM 540 CA ARG A 38 20.633 0.614 -1.697 1.00 2.41 C ATOM 541 C ARG A 38 19.450 1.357 -2.311 1.00 1.35 C ATOM 542 O ARG A 38 18.375 1.433 -1.715 1.00 53.13 O ATOM 543 CB ARG A 38 21.215 1.428 -0.539 1.00 32.40 C ATOM 544 CG ARG A 38 22.422 0.777 0.116 1.00 31.24 C ATOM 545 CD ARG A 38 22.088 -0.608 0.648 1.00 30.31 C ATOM 546 NE ARG A 38 23.130 -1.121 1.534 1.00 42.45 N ATOM 547 CZ ARG A 38 22.972 -2.181 2.318 1.00 2.43 C ATOM 548 NH1 ARG A 38 21.820 -2.837 2.327 1.00 24.31 N ATOM 549 NH2 ARG A 38 23.968 -2.586 3.096 1.00 33.12 N ATOM 0 H ARG A 38 22.418 1.037 -2.712 1.00 32.30 H new ATOM 0 HA ARG A 38 20.280 -0.345 -1.317 1.00 2.41 H new ATOM 0 HB2 ARG A 38 21.499 2.414 -0.906 1.00 32.40 H new ATOM 0 HB3 ARG A 38 20.441 1.579 0.213 1.00 32.40 H new ATOM 0 HG2 ARG A 38 23.234 0.704 -0.607 1.00 31.24 H new ATOM 0 HG3 ARG A 38 22.777 1.406 0.932 1.00 31.24 H new ATOM 0 HD2 ARG A 38 21.141 -0.571 1.186 1.00 30.31 H new ATOM 0 HD3 ARG A 38 21.953 -1.294 -0.188 1.00 30.31 H new ATOM 0 HE ARG A 38 24.028 -0.638 1.551 1.00 42.45 H new ATOM 0 HH11 ARG A 38 21.052 -2.528 1.731 1.00 24.31 H new ATOM 0 HH12 ARG A 38 21.701 -3.651 2.930 1.00 24.31 H new ATOM 0 HH21 ARG A 38 24.855 -2.083 3.092 1.00 33.12 H new ATOM 0 HH22 ARG A 38 23.846 -3.400 3.698 1.00 33.12 H new ATOM 563 N HIS A 39 19.656 1.905 -3.504 1.00 63.11 N ATOM 564 CA HIS A 39 18.607 2.642 -4.199 1.00 13.13 C ATOM 565 C HIS A 39 17.331 1.810 -4.295 1.00 2.41 C ATOM 566 O HIS A 39 17.370 0.583 -4.205 1.00 30.14 O ATOM 567 CB HIS A 39 19.076 3.042 -5.598 1.00 75.20 C ATOM 568 CG HIS A 39 18.578 4.385 -6.035 1.00 41.14 C ATOM 569 ND1 HIS A 39 17.339 4.797 -6.392 1.00 72.43 N flip ATOM 570 CD2 HIS A 39 19.395 5.491 -6.146 1.00 41.31 C flip ATOM 571 CE1 HIS A 39 17.429 6.131 -6.708 1.00 25.04 C flip ATOM 572 NE2 HIS A 39 18.679 6.525 -6.551 1.00 33.25 N flip ATOM 0 H HIS A 39 20.540 1.853 -4.010 1.00 63.11 H new ATOM 0 HA HIS A 39 18.390 3.543 -3.626 1.00 13.13 H new ATOM 0 HB2 HIS A 39 20.166 3.043 -5.621 1.00 75.20 H new ATOM 0 HB3 HIS A 39 18.743 2.290 -6.313 1.00 75.20 H new ATOM 0 HD1 HIS A 39 16.496 4.224 -6.421 1.00 72.43 H new ATOM 0 HD2 HIS A 39 20.454 5.509 -5.935 1.00 41.31 H new ATOM 0 HE1 HIS A 39 16.610 6.756 -7.032 1.00 25.04 H new ATOM 580 N HIS A 40 16.202 2.487 -4.478 1.00 34.13 N ATOM 581 CA HIS A 40 14.914 1.810 -4.586 1.00 1.11 C ATOM 582 C HIS A 40 14.410 1.829 -6.026 1.00 33.13 C ATOM 583 O HIS A 40 14.794 2.690 -6.818 1.00 61.41 O ATOM 584 CB HIS A 40 13.888 2.471 -3.665 1.00 71.10 C ATOM 585 CG HIS A 40 13.370 3.777 -4.184 1.00 62.25 C ATOM 586 ND1 HIS A 40 13.993 4.770 -4.861 1.00 62.12 N flip ATOM 587 CD2 HIS A 40 12.062 4.184 -4.027 1.00 2.24 C flip ATOM 588 CE1 HIS A 40 13.060 5.749 -5.098 1.00 15.43 C flip ATOM 589 NE2 HIS A 40 11.903 5.370 -4.586 1.00 74.22 N flip ATOM 0 H HIS A 40 16.152 3.503 -4.555 1.00 34.13 H new ATOM 0 HA HIS A 40 15.049 0.772 -4.281 1.00 1.11 H new ATOM 0 HB2 HIS A 40 13.050 1.789 -3.520 1.00 71.10 H new ATOM 0 HB3 HIS A 40 14.341 2.632 -2.687 1.00 71.10 H new ATOM 0 HD2 HIS A 40 11.289 3.621 -3.525 1.00 2.24 H new ATOM 0 HE1 HIS A 40 13.242 6.678 -5.618 1.00 15.43 H new ATOM 0 HE2 HIS A 40 11.034 5.903 -4.617 1.00 74.22 H new ATOM 597 N CYS A 41 13.548 0.874 -6.358 1.00 35.00 N ATOM 598 CA CYS A 41 12.991 0.779 -7.702 1.00 40.31 C ATOM 599 C CYS A 41 11.490 0.511 -7.652 1.00 14.24 C ATOM 600 O CYS A 41 10.932 0.250 -6.586 1.00 53.25 O ATOM 601 CB CYS A 41 13.692 -0.329 -8.490 1.00 31.31 C ATOM 602 SG CYS A 41 13.261 -2.014 -7.947 1.00 2.13 S ATOM 0 H CYS A 41 13.220 0.154 -5.714 1.00 35.00 H new ATOM 0 HA CYS A 41 13.155 1.733 -8.204 1.00 40.31 H new ATOM 0 HB2 CYS A 41 13.442 -0.224 -9.546 1.00 31.31 H new ATOM 0 HB3 CYS A 41 14.770 -0.195 -8.403 1.00 31.31 H new ATOM 607 N GLU A 42 10.843 0.578 -8.811 1.00 71.32 N ATOM 608 CA GLU A 42 9.406 0.343 -8.898 1.00 64.34 C ATOM 609 C GLU A 42 9.087 -0.675 -9.990 1.00 11.13 C ATOM 610 O GLU A 42 9.791 -0.764 -10.996 1.00 53.10 O ATOM 611 CB GLU A 42 8.669 1.654 -9.177 1.00 34.02 C ATOM 612 CG GLU A 42 9.417 2.887 -8.699 1.00 63.11 C ATOM 613 CD GLU A 42 8.530 4.114 -8.622 1.00 4.43 C ATOM 614 OE1 GLU A 42 7.437 4.095 -9.226 1.00 23.24 O ATOM 615 OE2 GLU A 42 8.929 5.094 -7.958 1.00 51.10 O ATOM 0 H GLU A 42 11.290 0.793 -9.702 1.00 71.32 H new ATOM 0 HA GLU A 42 9.070 -0.058 -7.942 1.00 64.34 H new ATOM 0 HB2 GLU A 42 8.492 1.740 -10.249 1.00 34.02 H new ATOM 0 HB3 GLU A 42 7.692 1.622 -8.694 1.00 34.02 H new ATOM 0 HG2 GLU A 42 9.844 2.690 -7.716 1.00 63.11 H new ATOM 0 HG3 GLU A 42 10.249 3.087 -9.374 1.00 63.11 H new ATOM 622 N TYR A 43 8.021 -1.441 -9.782 1.00 45.34 N ATOM 623 CA TYR A 43 7.610 -2.454 -10.746 1.00 74.42 C ATOM 624 C TYR A 43 6.091 -2.491 -10.882 1.00 75.35 C ATOM 625 O TYR A 43 5.370 -2.611 -9.892 1.00 12.25 O ATOM 626 CB TYR A 43 8.129 -3.830 -10.324 1.00 55.01 C ATOM 627 CG TYR A 43 7.362 -4.980 -10.937 1.00 31.44 C ATOM 628 CD1 TYR A 43 6.291 -5.561 -10.269 1.00 14.35 C ATOM 629 CD2 TYR A 43 7.709 -5.488 -12.183 1.00 2.45 C ATOM 630 CE1 TYR A 43 5.588 -6.612 -10.824 1.00 34.42 C ATOM 631 CE2 TYR A 43 7.011 -6.538 -12.746 1.00 40.10 C ATOM 632 CZ TYR A 43 5.951 -7.097 -12.063 1.00 22.12 C ATOM 633 OH TYR A 43 5.254 -8.144 -12.620 1.00 61.42 O ATOM 0 H TYR A 43 7.427 -1.379 -8.955 1.00 45.34 H new ATOM 0 HA TYR A 43 8.038 -2.193 -11.714 1.00 74.42 H new ATOM 0 HB2 TYR A 43 9.179 -3.914 -10.604 1.00 55.01 H new ATOM 0 HB3 TYR A 43 8.081 -3.910 -9.238 1.00 55.01 H new ATOM 0 HD1 TYR A 43 6.003 -5.184 -9.299 1.00 14.35 H new ATOM 0 HD2 TYR A 43 8.539 -5.054 -12.720 1.00 2.45 H new ATOM 0 HE1 TYR A 43 4.758 -7.052 -10.291 1.00 34.42 H new ATOM 0 HE2 TYR A 43 7.294 -6.920 -13.716 1.00 40.10 H new ATOM 0 HH TYR A 43 5.637 -8.363 -13.495 1.00 61.42 H new ATOM 643 N ASP A 44 5.611 -2.388 -12.117 1.00 64.42 N ATOM 644 CA ASP A 44 4.178 -2.412 -12.386 1.00 2.54 C ATOM 645 C ASP A 44 3.667 -3.845 -12.486 1.00 23.42 C ATOM 646 O ASP A 44 3.917 -4.535 -13.474 1.00 33.13 O ATOM 647 CB ASP A 44 3.867 -1.655 -13.678 1.00 5.21 C ATOM 648 CG ASP A 44 4.531 -0.293 -13.725 1.00 1.50 C ATOM 649 OD1 ASP A 44 3.810 0.723 -13.625 1.00 25.33 O ATOM 650 OD2 ASP A 44 5.771 -0.242 -13.861 1.00 42.41 O ATOM 0 H ASP A 44 6.194 -2.287 -12.948 1.00 64.42 H new ATOM 0 HA ASP A 44 3.670 -1.922 -11.556 1.00 2.54 H new ATOM 0 HB2 ASP A 44 4.198 -2.247 -14.531 1.00 5.21 H new ATOM 0 HB3 ASP A 44 2.788 -1.533 -13.774 1.00 5.21 H new ATOM 655 N GLU A 45 2.952 -4.287 -11.456 1.00 2.13 N ATOM 656 CA GLU A 45 2.408 -5.640 -11.428 1.00 3.51 C ATOM 657 C GLU A 45 1.336 -5.817 -12.499 1.00 13.32 C ATOM 658 O GLU A 45 1.199 -6.891 -13.085 1.00 32.34 O ATOM 659 CB GLU A 45 1.823 -5.950 -10.048 1.00 44.35 C ATOM 660 CG GLU A 45 2.824 -5.798 -8.915 1.00 12.30 C ATOM 661 CD GLU A 45 2.188 -5.275 -7.642 1.00 13.33 C ATOM 662 OE1 GLU A 45 0.953 -5.398 -7.502 1.00 73.03 O ATOM 663 OE2 GLU A 45 2.924 -4.742 -6.785 1.00 61.14 O ATOM 0 H GLU A 45 2.736 -3.728 -10.630 1.00 2.13 H new ATOM 0 HA GLU A 45 3.221 -6.336 -11.634 1.00 3.51 H new ATOM 0 HB2 GLU A 45 0.976 -5.289 -9.865 1.00 44.35 H new ATOM 0 HB3 GLU A 45 1.437 -6.970 -10.047 1.00 44.35 H new ATOM 0 HG2 GLU A 45 3.290 -6.763 -8.714 1.00 12.30 H new ATOM 0 HG3 GLU A 45 3.618 -5.119 -9.225 1.00 12.30 H new ATOM 670 N HIS A 46 0.576 -4.755 -12.749 1.00 45.31 N ATOM 671 CA HIS A 46 -0.484 -4.792 -13.749 1.00 55.13 C ATOM 672 C HIS A 46 0.082 -4.585 -15.151 1.00 4.44 C ATOM 673 O HIS A 46 -0.542 -4.955 -16.145 1.00 54.52 O ATOM 674 CB HIS A 46 -1.536 -3.723 -13.449 1.00 24.15 C ATOM 675 CG HIS A 46 -1.053 -2.325 -13.686 1.00 74.21 C ATOM 676 ND1 HIS A 46 0.170 -1.770 -13.520 1.00 15.21 N flip ATOM 677 CD2 HIS A 46 -1.870 -1.316 -14.150 1.00 31.43 C flip ATOM 678 CE1 HIS A 46 0.071 -0.450 -13.883 1.00 72.11 C flip ATOM 679 NE2 HIS A 46 -1.170 -0.201 -14.260 1.00 41.14 N flip ATOM 0 H HIS A 46 0.675 -3.859 -12.272 1.00 45.31 H new ATOM 0 HA HIS A 46 -0.953 -5.775 -13.707 1.00 55.13 H new ATOM 0 HB2 HIS A 46 -2.414 -3.905 -14.068 1.00 24.15 H new ATOM 0 HB3 HIS A 46 -1.853 -3.818 -12.410 1.00 24.15 H new ATOM 0 HD2 HIS A 46 -2.919 -1.421 -14.387 1.00 31.43 H new ATOM 0 HE1 HIS A 46 0.877 0.268 -13.863 1.00 72.11 H new ATOM 0 HE2 HIS A 46 -1.527 0.699 -14.581 1.00 41.14 H new ATOM 687 N HIS A 47 1.269 -3.990 -15.222 1.00 23.33 N ATOM 688 CA HIS A 47 1.920 -3.734 -16.501 1.00 43.44 C ATOM 689 C HIS A 47 2.985 -4.788 -16.791 1.00 14.12 C ATOM 690 O HIS A 47 3.588 -4.798 -17.864 1.00 3.03 O ATOM 691 CB HIS A 47 2.551 -2.341 -16.506 1.00 50.25 C ATOM 692 CG HIS A 47 2.251 -1.552 -17.744 1.00 13.24 C ATOM 693 ND1 HIS A 47 3.133 -1.440 -18.798 1.00 32.24 N ATOM 694 CD2 HIS A 47 1.157 -0.834 -18.093 1.00 22.45 C ATOM 695 CE1 HIS A 47 2.596 -0.687 -19.741 1.00 14.14 C ATOM 696 NE2 HIS A 47 1.396 -0.307 -19.338 1.00 5.14 N ATOM 0 H HIS A 47 1.799 -3.676 -14.409 1.00 23.33 H new ATOM 0 HA HIS A 47 1.162 -3.785 -17.282 1.00 43.44 H new ATOM 0 HB2 HIS A 47 2.196 -1.787 -15.637 1.00 50.25 H new ATOM 0 HB3 HIS A 47 3.631 -2.440 -16.401 1.00 50.25 H new ATOM 0 HD2 HIS A 47 0.263 -0.701 -17.502 1.00 22.45 H new ATOM 0 HE1 HIS A 47 3.059 -0.426 -20.681 1.00 14.14 H new ATOM 0 HE2 HIS A 47 0.752 0.282 -19.866 1.00 5.14 H new ATOM 704 N LYS A 48 3.210 -5.674 -15.827 1.00 3.24 N ATOM 705 CA LYS A 48 4.201 -6.733 -15.977 1.00 10.03 C ATOM 706 C LYS A 48 5.528 -6.170 -16.475 1.00 61.13 C ATOM 707 O LYS A 48 6.191 -6.773 -17.320 1.00 32.25 O ATOM 708 CB LYS A 48 3.692 -7.802 -16.946 1.00 72.02 C ATOM 709 CG LYS A 48 2.207 -8.091 -16.808 1.00 22.34 C ATOM 710 CD LYS A 48 1.875 -8.657 -15.437 1.00 12.20 C ATOM 711 CE LYS A 48 0.375 -8.655 -15.182 1.00 63.21 C ATOM 712 NZ LYS A 48 0.000 -9.575 -14.072 1.00 44.33 N ATOM 0 H LYS A 48 2.719 -5.680 -14.933 1.00 3.24 H new ATOM 0 HA LYS A 48 4.363 -7.186 -14.999 1.00 10.03 H new ATOM 0 HB2 LYS A 48 3.898 -7.482 -17.967 1.00 72.02 H new ATOM 0 HB3 LYS A 48 4.250 -8.724 -16.782 1.00 72.02 H new ATOM 0 HG2 LYS A 48 1.640 -7.174 -16.971 1.00 22.34 H new ATOM 0 HG3 LYS A 48 1.900 -8.798 -17.579 1.00 22.34 H new ATOM 0 HD2 LYS A 48 2.257 -9.675 -15.360 1.00 12.20 H new ATOM 0 HD3 LYS A 48 2.377 -8.069 -14.668 1.00 12.20 H new ATOM 0 HE2 LYS A 48 0.049 -7.643 -14.941 1.00 63.21 H new ATOM 0 HE3 LYS A 48 -0.148 -8.951 -16.091 1.00 63.21 H new ATOM 0 HZ1 LYS A 48 -1.030 -9.545 -13.929 1.00 44.33 H new ATOM 0 HZ2 LYS A 48 0.288 -10.545 -14.313 1.00 44.33 H new ATOM 0 HZ3 LYS A 48 0.479 -9.278 -13.198 1.00 44.33 H new ATOM 726 N ARG A 49 5.910 -5.012 -15.947 1.00 24.21 N ATOM 727 CA ARG A 49 7.159 -4.369 -16.339 1.00 13.35 C ATOM 728 C ARG A 49 7.923 -3.875 -15.114 1.00 2.41 C ATOM 729 O ARG A 49 7.326 -3.419 -14.138 1.00 62.52 O ATOM 730 CB ARG A 49 6.879 -3.200 -17.285 1.00 5.52 C ATOM 731 CG ARG A 49 6.268 -1.991 -16.595 1.00 51.24 C ATOM 732 CD ARG A 49 7.272 -0.856 -16.465 1.00 62.33 C ATOM 733 NE ARG A 49 7.721 -0.370 -17.767 1.00 72.45 N ATOM 734 CZ ARG A 49 6.985 0.406 -18.556 1.00 22.35 C ATOM 735 NH1 ARG A 49 5.772 0.782 -18.175 1.00 42.33 N ATOM 736 NH2 ARG A 49 7.463 0.807 -19.727 1.00 10.25 N ATOM 0 H ARG A 49 5.373 -4.500 -15.247 1.00 24.21 H new ATOM 0 HA ARG A 49 7.773 -5.107 -16.856 1.00 13.35 H new ATOM 0 HB2 ARG A 49 7.811 -2.901 -17.765 1.00 5.52 H new ATOM 0 HB3 ARG A 49 6.207 -3.536 -18.075 1.00 5.52 H new ATOM 0 HG2 ARG A 49 5.401 -1.648 -17.160 1.00 51.24 H new ATOM 0 HG3 ARG A 49 5.911 -2.277 -15.606 1.00 51.24 H new ATOM 0 HD2 ARG A 49 6.821 -0.035 -15.908 1.00 62.33 H new ATOM 0 HD3 ARG A 49 8.132 -1.197 -15.889 1.00 62.33 H new ATOM 0 HE ARG A 49 8.650 -0.641 -18.088 1.00 72.45 H new ATOM 0 HH11 ARG A 49 5.402 0.476 -17.275 1.00 42.33 H new ATOM 0 HH12 ARG A 49 5.209 1.378 -18.782 1.00 42.33 H new ATOM 0 HH21 ARG A 49 8.396 0.520 -20.022 1.00 10.25 H new ATOM 0 HH22 ARG A 49 6.897 1.403 -20.332 1.00 10.25 H new ATOM 750 N VAL A 50 9.248 -3.968 -15.172 1.00 51.12 N ATOM 751 CA VAL A 50 10.094 -3.530 -14.069 1.00 25.22 C ATOM 752 C VAL A 50 10.808 -2.226 -14.408 1.00 22.34 C ATOM 753 O VAL A 50 11.281 -2.038 -15.529 1.00 35.41 O ATOM 754 CB VAL A 50 11.144 -4.598 -13.708 1.00 71.55 C ATOM 755 CG1 VAL A 50 11.244 -4.761 -12.199 1.00 42.15 C ATOM 756 CG2 VAL A 50 10.805 -5.924 -14.374 1.00 51.43 C ATOM 0 H VAL A 50 9.758 -4.343 -15.972 1.00 51.12 H new ATOM 0 HA VAL A 50 9.439 -3.371 -13.212 1.00 25.22 H new ATOM 0 HB VAL A 50 12.115 -4.268 -14.079 1.00 71.55 H new ATOM 0 HG11 VAL A 50 11.991 -5.520 -11.964 1.00 42.15 H new ATOM 0 HG12 VAL A 50 11.536 -3.812 -11.749 1.00 42.15 H new ATOM 0 HG13 VAL A 50 10.277 -5.068 -11.801 1.00 42.15 H new ATOM 0 HG21 VAL A 50 11.557 -6.667 -14.108 1.00 51.43 H new ATOM 0 HG22 VAL A 50 9.826 -6.261 -14.035 1.00 51.43 H new ATOM 0 HG23 VAL A 50 10.790 -5.794 -15.456 1.00 51.43 H new ATOM 766 N ASP A 51 10.884 -1.329 -13.431 1.00 55.32 N ATOM 767 CA ASP A 51 11.542 -0.042 -13.625 1.00 15.22 C ATOM 768 C ASP A 51 12.511 0.250 -12.484 1.00 30.04 C ATOM 769 O ASP A 51 12.253 -0.098 -11.331 1.00 14.20 O ATOM 770 CB ASP A 51 10.503 1.076 -13.726 1.00 54.13 C ATOM 771 CG ASP A 51 10.624 2.084 -12.600 1.00 23.41 C ATOM 772 OD1 ASP A 51 10.417 1.695 -11.431 1.00 44.10 O ATOM 773 OD2 ASP A 51 10.927 3.260 -12.887 1.00 43.32 O ATOM 0 H ASP A 51 10.498 -1.469 -12.497 1.00 55.32 H new ATOM 0 HA ASP A 51 12.107 -0.088 -14.556 1.00 15.22 H new ATOM 0 HB2 ASP A 51 10.617 1.588 -14.682 1.00 54.13 H new ATOM 0 HB3 ASP A 51 9.504 0.641 -13.714 1.00 54.13 H new ATOM 778 N CYS A 52 13.628 0.890 -12.812 1.00 63.43 N ATOM 779 CA CYS A 52 14.638 1.227 -11.816 1.00 41.24 C ATOM 780 C CYS A 52 14.752 2.740 -11.648 1.00 33.40 C ATOM 781 O CYS A 52 13.895 3.491 -12.113 1.00 4.32 O ATOM 782 CB CYS A 52 15.995 0.644 -12.217 1.00 53.21 C ATOM 783 SG CYS A 52 16.209 -1.111 -11.777 1.00 41.53 S ATOM 0 H CYS A 52 13.857 1.186 -13.761 1.00 63.43 H new ATOM 0 HA CYS A 52 14.332 0.795 -10.863 1.00 41.24 H new ATOM 0 HB2 CYS A 52 16.123 0.756 -13.294 1.00 53.21 H new ATOM 0 HB3 CYS A 52 16.784 1.226 -11.740 1.00 53.21 H new ATOM 788 N GLN A 53 15.815 3.177 -10.981 1.00 33.24 N ATOM 789 CA GLN A 53 16.040 4.599 -10.751 1.00 31.02 C ATOM 790 C GLN A 53 16.265 5.334 -12.068 1.00 5.33 C ATOM 791 O GLN A 53 17.300 5.168 -12.715 1.00 51.31 O ATOM 792 CB GLN A 53 17.241 4.804 -9.826 1.00 63.23 C ATOM 793 CG GLN A 53 18.579 4.549 -10.502 1.00 21.53 C ATOM 794 CD GLN A 53 19.206 5.814 -11.052 1.00 1.42 C ATOM 795 OE1 GLN A 53 18.689 6.914 -10.854 1.00 13.15 O ATOM 796 NE2 GLN A 53 20.327 5.666 -11.748 1.00 23.04 N ATOM 0 H GLN A 53 16.534 2.567 -10.591 1.00 33.24 H new ATOM 0 HA GLN A 53 15.150 5.010 -10.274 1.00 31.02 H new ATOM 0 HB2 GLN A 53 17.225 5.825 -9.444 1.00 63.23 H new ATOM 0 HB3 GLN A 53 17.145 4.140 -8.967 1.00 63.23 H new ATOM 0 HG2 GLN A 53 19.262 4.091 -9.786 1.00 21.53 H new ATOM 0 HG3 GLN A 53 18.441 3.834 -11.313 1.00 21.53 H new ATOM 0 HE21 GLN A 53 20.721 4.736 -11.888 1.00 23.04 H new ATOM 0 HE22 GLN A 53 20.794 6.483 -12.143 1.00 23.04 H new ATOM 805 N THR A 54 15.290 6.148 -12.460 1.00 42.22 N ATOM 806 CA THR A 54 15.381 6.908 -13.701 1.00 24.24 C ATOM 807 C THR A 54 15.223 8.402 -13.443 1.00 73.12 C ATOM 808 O THR A 54 14.566 8.826 -12.492 1.00 51.22 O ATOM 809 CB THR A 54 14.314 6.457 -14.715 1.00 73.12 C ATOM 810 OG1 THR A 54 13.944 7.554 -15.557 1.00 54.51 O ATOM 811 CG2 THR A 54 13.082 5.920 -14.002 1.00 51.30 C ATOM 0 H THR A 54 14.428 6.298 -11.936 1.00 42.22 H new ATOM 0 HA THR A 54 16.370 6.717 -14.117 1.00 24.24 H new ATOM 0 HB THR A 54 14.738 5.659 -15.324 1.00 73.12 H new ATOM 0 HG1 THR A 54 13.266 7.259 -16.200 1.00 54.51 H new ATOM 0 HG21 THR A 54 12.342 5.608 -14.739 1.00 51.30 H new ATOM 0 HG22 THR A 54 13.362 5.066 -13.385 1.00 51.30 H new ATOM 0 HG23 THR A 54 12.658 6.701 -13.371 1.00 51.30 H new ATOM 819 N PRO A 55 15.837 9.221 -14.310 1.00 32.02 N ATOM 820 CA PRO A 55 15.777 10.681 -14.197 1.00 52.33 C ATOM 821 C PRO A 55 14.389 11.230 -14.511 1.00 2.42 C ATOM 822 O PRO A 55 13.777 10.862 -15.513 1.00 74.11 O ATOM 823 CB PRO A 55 16.789 11.159 -15.241 1.00 44.40 C ATOM 824 CG PRO A 55 16.854 10.056 -16.240 1.00 34.22 C ATOM 825 CD PRO A 55 16.637 8.784 -15.467 1.00 13.54 C ATOM 0 HA PRO A 55 15.995 11.021 -13.185 1.00 52.33 H new ATOM 0 HB2 PRO A 55 16.469 12.093 -15.703 1.00 44.40 H new ATOM 0 HB3 PRO A 55 17.765 11.343 -14.791 1.00 44.40 H new ATOM 0 HG2 PRO A 55 16.091 10.180 -17.009 1.00 34.22 H new ATOM 0 HG3 PRO A 55 17.819 10.045 -16.747 1.00 34.22 H new ATOM 0 HD2 PRO A 55 16.110 8.037 -16.061 1.00 13.54 H new ATOM 0 HD3 PRO A 55 17.581 8.336 -15.157 1.00 13.54 H new ATOM 833 N VAL A 56 13.898 12.114 -13.647 1.00 45.05 N ATOM 834 CA VAL A 56 12.583 12.715 -13.833 1.00 43.34 C ATOM 835 C VAL A 56 12.564 14.158 -13.341 1.00 42.14 C ATOM 836 O VAL A 56 13.512 14.621 -12.708 1.00 2.35 O ATOM 837 CB VAL A 56 11.492 11.918 -13.094 1.00 61.05 C ATOM 838 CG1 VAL A 56 11.595 12.137 -11.593 1.00 12.32 C ATOM 839 CG2 VAL A 56 10.112 12.305 -13.605 1.00 23.20 C ATOM 0 H VAL A 56 14.392 12.429 -12.812 1.00 45.05 H new ATOM 0 HA VAL A 56 12.375 12.696 -14.903 1.00 43.34 H new ATOM 0 HB VAL A 56 11.643 10.857 -13.293 1.00 61.05 H new ATOM 0 HG11 VAL A 56 10.816 11.566 -11.088 1.00 12.32 H new ATOM 0 HG12 VAL A 56 12.573 11.806 -11.243 1.00 12.32 H new ATOM 0 HG13 VAL A 56 11.470 13.197 -11.371 1.00 12.32 H new ATOM 0 HG21 VAL A 56 9.353 11.732 -13.072 1.00 23.20 H new ATOM 0 HG22 VAL A 56 9.947 13.369 -13.438 1.00 23.20 H new ATOM 0 HG23 VAL A 56 10.046 12.091 -14.672 1.00 23.20 H new TER 849 VAL A 56