USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 488 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 22 TYR OH : rot -128:sc= 1.37 USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0.989 USER MOD Single : A 1 ARG N :NH3+ -143:sc= -2.53! (180deg=-6.38!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.87 K(o=-1.9,f=-7.9!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.679 K(o=-0.68,f=-1.5!) USER MOD Single : A 23 LYS NZ :NH3+ -125:sc= -0.127 (180deg=-2.13) USER MOD Single : A 24 MET CE :methyl -101:sc= -0.192 (180deg=-1.21) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.146 X(o=-0.15,f=-0.039) USER MOD Single : A 31 THR OG1 : rot -26:sc= 0.168! USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.428 K(o=-0.43,f=-2!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN :FLIP amide:sc= -1.55! C(o=-3.9!,f=-1.5!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -3.28 F(o=-6.7!,f=-3.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.875 -7.101 7.568 1.00 0.00 N ATOM 2 CA ARG A 1 -9.774 -5.644 7.276 1.00 0.00 C ATOM 3 C ARG A 1 -9.670 -5.434 5.763 1.00 0.00 C ATOM 4 O ARG A 1 -9.736 -6.370 4.991 1.00 0.00 O ATOM 5 CB ARG A 1 -8.533 -5.074 7.963 1.00 0.00 C ATOM 6 CG ARG A 1 -8.368 -5.729 9.337 1.00 0.00 C ATOM 7 CD ARG A 1 -8.257 -4.646 10.413 1.00 0.00 C ATOM 8 NE ARG A 1 -7.421 -5.150 11.539 1.00 0.00 N ATOM 9 CZ ARG A 1 -7.986 -5.710 12.575 1.00 0.00 C ATOM 10 NH1 ARG A 1 -8.623 -4.976 13.446 1.00 0.00 N ATOM 11 NH2 ARG A 1 -7.913 -7.002 12.740 1.00 0.00 N ATOM 0 H1 ARG A 1 -10.524 -7.251 8.367 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.237 -7.599 6.730 1.00 0.00 H new ATOM 0 H3 ARG A 1 -8.935 -7.472 7.812 1.00 0.00 H new ATOM 0 HA ARG A 1 -10.661 -5.133 7.650 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.649 -5.257 7.352 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.628 -3.994 8.072 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.219 -6.378 9.546 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.478 -6.358 9.347 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.813 -3.744 9.992 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -9.249 -4.375 10.775 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.406 -5.058 11.501 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.679 -3.966 13.317 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.064 -5.413 14.255 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.414 -7.576 12.060 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.354 -7.439 13.549 1.00 0.00 H new ATOM 27 N LYS A 2 -9.519 -4.213 5.331 1.00 0.00 N ATOM 28 CA LYS A 2 -9.422 -3.952 3.863 1.00 0.00 C ATOM 29 C LYS A 2 -8.389 -2.854 3.594 1.00 0.00 C ATOM 30 O LYS A 2 -7.690 -2.417 4.483 1.00 0.00 O ATOM 31 CB LYS A 2 -10.786 -3.506 3.306 1.00 0.00 C ATOM 32 CG LYS A 2 -11.767 -3.194 4.444 1.00 0.00 C ATOM 33 CD LYS A 2 -12.571 -4.451 4.783 1.00 0.00 C ATOM 34 CE LYS A 2 -13.658 -4.101 5.800 1.00 0.00 C ATOM 35 NZ LYS A 2 -14.531 -5.288 6.023 1.00 0.00 N ATOM 0 H LYS A 2 -9.459 -3.387 5.926 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.116 -4.874 3.370 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.657 -2.623 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.198 -4.290 2.670 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.223 -2.849 5.323 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.439 -2.388 4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.022 -4.862 3.880 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.912 -5.219 5.188 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.204 -3.788 6.740 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.252 -3.262 5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.270 -5.050 6.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.974 -5.567 5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.958 -6.077 6.386 1.00 0.00 H new ATOM 49 N CYS A 3 -8.311 -2.393 2.373 1.00 0.00 N ATOM 50 CA CYS A 3 -7.351 -1.309 2.025 1.00 0.00 C ATOM 51 C CYS A 3 -8.174 -0.071 1.685 1.00 0.00 C ATOM 52 O CYS A 3 -8.160 0.400 0.570 1.00 0.00 O ATOM 53 CB CYS A 3 -6.533 -1.717 0.790 1.00 0.00 C ATOM 54 SG CYS A 3 -4.760 -1.620 1.154 1.00 0.00 S ATOM 0 H CYS A 3 -8.879 -2.727 1.595 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.669 -1.119 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.795 -2.732 0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.776 -1.064 -0.048 1.00 0.00 H new ATOM 59 N ASN A 4 -8.909 0.444 2.635 1.00 0.00 N ATOM 60 CA ASN A 4 -9.770 1.637 2.360 1.00 0.00 C ATOM 61 C ASN A 4 -8.949 2.928 2.363 1.00 0.00 C ATOM 62 O ASN A 4 -9.428 3.972 2.761 1.00 0.00 O ATOM 63 CB ASN A 4 -10.838 1.736 3.446 1.00 0.00 C ATOM 64 CG ASN A 4 -11.279 0.331 3.862 1.00 0.00 C ATOM 65 OD1 ASN A 4 -11.490 -0.525 3.027 1.00 0.00 O ATOM 66 ND2 ASN A 4 -11.428 0.056 5.131 1.00 0.00 N ATOM 0 H ASN A 4 -8.952 0.091 3.591 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.222 1.515 1.376 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -10.445 2.275 4.308 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.693 2.303 3.078 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -11.721 -0.877 5.420 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -11.251 0.775 5.833 1.00 0.00 H new ATOM 73 N LYS A 5 -7.726 2.880 1.921 1.00 0.00 N ATOM 74 CA LYS A 5 -6.898 4.115 1.900 1.00 0.00 C ATOM 75 C LYS A 5 -5.935 4.059 0.716 1.00 0.00 C ATOM 76 O LYS A 5 -5.946 4.915 -0.139 1.00 0.00 O ATOM 77 CB LYS A 5 -6.109 4.223 3.203 1.00 0.00 C ATOM 78 CG LYS A 5 -7.085 4.284 4.378 1.00 0.00 C ATOM 79 CD LYS A 5 -7.795 5.639 4.385 1.00 0.00 C ATOM 80 CE LYS A 5 -7.215 6.515 5.496 1.00 0.00 C ATOM 81 NZ LYS A 5 -7.895 6.198 6.784 1.00 0.00 N ATOM 0 H LYS A 5 -7.264 2.040 1.573 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.544 4.987 1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.444 3.366 3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.481 5.114 3.189 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.816 3.479 4.299 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.550 4.137 5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.673 6.130 3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.865 5.500 4.539 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.142 6.343 5.587 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.350 7.569 5.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.501 6.793 7.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.914 6.383 6.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.745 5.196 7.019 1.00 0.00 H new ATOM 95 N LEU A 6 -5.103 3.057 0.659 1.00 0.00 N ATOM 96 CA LEU A 6 -4.143 2.952 -0.476 1.00 0.00 C ATOM 97 C LEU A 6 -3.509 4.323 -0.736 1.00 0.00 C ATOM 98 O LEU A 6 -2.524 4.691 -0.126 1.00 0.00 O ATOM 99 CB LEU A 6 -4.887 2.483 -1.732 1.00 0.00 C ATOM 100 CG LEU A 6 -5.428 1.069 -1.521 1.00 0.00 C ATOM 101 CD1 LEU A 6 -6.956 1.095 -1.585 1.00 0.00 C ATOM 102 CD2 LEU A 6 -4.891 0.151 -2.622 1.00 0.00 C ATOM 0 H LEU A 6 -5.046 2.307 1.348 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.362 2.233 -0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.707 3.166 -1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.215 2.500 -2.590 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.109 0.698 -0.547 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.344 0.087 -1.435 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.342 1.752 -0.806 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.273 1.464 -2.560 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.275 -0.858 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.213 0.523 -3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.802 0.134 -2.582 1.00 0.00 H new ATOM 114 N VAL A 7 -4.077 5.085 -1.631 1.00 0.00 N ATOM 115 CA VAL A 7 -3.530 6.438 -1.934 1.00 0.00 C ATOM 116 C VAL A 7 -4.446 7.475 -1.264 1.00 0.00 C ATOM 117 O VAL A 7 -5.357 7.107 -0.553 1.00 0.00 O ATOM 118 CB VAL A 7 -3.488 6.652 -3.459 1.00 0.00 C ATOM 119 CG1 VAL A 7 -2.074 7.062 -3.873 1.00 0.00 C ATOM 120 CG2 VAL A 7 -3.857 5.354 -4.194 1.00 0.00 C ATOM 0 H VAL A 7 -4.903 4.826 -2.170 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.514 6.540 -1.553 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.204 7.431 -3.721 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.040 7.214 -4.952 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.801 7.988 -3.367 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.371 6.276 -3.596 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.822 5.523 -5.270 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.148 4.570 -3.927 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.863 5.047 -3.907 1.00 0.00 H new ATOM 130 N PRO A 8 -4.191 8.740 -1.492 1.00 0.00 N ATOM 131 CA PRO A 8 -5.001 9.813 -0.893 1.00 0.00 C ATOM 132 C PRO A 8 -6.329 9.975 -1.644 1.00 0.00 C ATOM 133 O PRO A 8 -7.066 10.914 -1.421 1.00 0.00 O ATOM 134 CB PRO A 8 -4.120 11.055 -1.040 1.00 0.00 C ATOM 135 CG PRO A 8 -3.127 10.755 -2.187 1.00 0.00 C ATOM 136 CD PRO A 8 -3.091 9.222 -2.353 1.00 0.00 C ATOM 0 HA PRO A 8 -5.273 9.616 0.144 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.723 11.934 -1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.589 11.266 -0.112 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.446 11.237 -3.111 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.136 11.142 -1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.241 8.930 -3.392 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.131 8.810 -2.042 1.00 0.00 H new ATOM 144 N LEU A 9 -6.636 9.072 -2.537 1.00 0.00 N ATOM 145 CA LEU A 9 -7.900 9.177 -3.300 1.00 0.00 C ATOM 146 C LEU A 9 -8.464 7.761 -3.536 1.00 0.00 C ATOM 147 O LEU A 9 -9.401 7.564 -4.283 1.00 0.00 O ATOM 148 CB LEU A 9 -7.583 9.877 -4.630 1.00 0.00 C ATOM 149 CG LEU A 9 -8.645 9.553 -5.672 1.00 0.00 C ATOM 150 CD1 LEU A 9 -10.026 9.885 -5.107 1.00 0.00 C ATOM 151 CD2 LEU A 9 -8.394 10.388 -6.931 1.00 0.00 C ATOM 0 H LEU A 9 -6.058 8.264 -2.767 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.650 9.752 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.533 10.955 -4.477 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.604 9.560 -4.990 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.599 8.493 -5.924 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.789 9.654 -5.851 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.204 9.293 -4.209 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.072 10.945 -4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.153 10.157 -7.678 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.442 11.448 -6.680 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.408 10.154 -7.332 1.00 0.00 H new ATOM 163 N PHE A 10 -7.902 6.764 -2.900 1.00 0.00 N ATOM 164 CA PHE A 10 -8.410 5.375 -3.106 1.00 0.00 C ATOM 165 C PHE A 10 -8.809 4.741 -1.764 1.00 0.00 C ATOM 166 O PHE A 10 -8.169 4.943 -0.753 1.00 0.00 O ATOM 167 CB PHE A 10 -7.311 4.537 -3.763 1.00 0.00 C ATOM 168 CG PHE A 10 -6.903 5.178 -5.072 1.00 0.00 C ATOM 169 CD1 PHE A 10 -6.301 6.443 -5.079 1.00 0.00 C ATOM 170 CD2 PHE A 10 -7.130 4.506 -6.278 1.00 0.00 C ATOM 171 CE1 PHE A 10 -5.930 7.035 -6.293 1.00 0.00 C ATOM 172 CE2 PHE A 10 -6.758 5.097 -7.491 1.00 0.00 C ATOM 173 CZ PHE A 10 -6.158 6.361 -7.498 1.00 0.00 C ATOM 0 H PHE A 10 -7.119 6.851 -2.252 1.00 0.00 H new ATOM 0 HA PHE A 10 -9.291 5.408 -3.747 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.450 4.462 -3.099 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.668 3.522 -3.938 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.123 6.962 -4.149 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.593 3.530 -6.273 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.468 8.011 -6.299 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.934 4.578 -8.421 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.871 6.817 -8.434 1.00 0.00 H new ATOM 183 N TYR A 11 -9.867 3.971 -1.758 1.00 0.00 N ATOM 184 CA TYR A 11 -10.324 3.307 -0.499 1.00 0.00 C ATOM 185 C TYR A 11 -11.252 2.136 -0.864 1.00 0.00 C ATOM 186 O TYR A 11 -12.347 2.339 -1.347 1.00 0.00 O ATOM 187 CB TYR A 11 -11.091 4.318 0.360 1.00 0.00 C ATOM 188 CG TYR A 11 -11.987 5.153 -0.523 1.00 0.00 C ATOM 189 CD1 TYR A 11 -11.477 6.285 -1.169 1.00 0.00 C ATOM 190 CD2 TYR A 11 -13.331 4.795 -0.694 1.00 0.00 C ATOM 191 CE1 TYR A 11 -12.310 7.060 -1.986 1.00 0.00 C ATOM 192 CE2 TYR A 11 -14.163 5.570 -1.511 1.00 0.00 C ATOM 193 CZ TYR A 11 -13.652 6.702 -2.157 1.00 0.00 C ATOM 194 OH TYR A 11 -14.473 7.465 -2.963 1.00 0.00 O ATOM 0 H TYR A 11 -10.439 3.772 -2.579 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.464 2.938 0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -11.686 3.797 1.110 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.392 4.959 0.897 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.441 6.561 -1.038 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.725 3.922 -0.196 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -11.917 7.934 -2.484 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.199 5.295 -1.643 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.373 7.077 -2.974 1.00 0.00 H new ATOM 204 N LYS A 12 -10.828 0.915 -0.650 1.00 0.00 N ATOM 205 CA LYS A 12 -11.698 -0.244 -1.001 1.00 0.00 C ATOM 206 C LYS A 12 -11.244 -1.482 -0.224 1.00 0.00 C ATOM 207 O LYS A 12 -10.454 -1.396 0.695 1.00 0.00 O ATOM 208 CB LYS A 12 -11.593 -0.522 -2.503 1.00 0.00 C ATOM 209 CG LYS A 12 -12.621 0.326 -3.254 1.00 0.00 C ATOM 210 CD LYS A 12 -11.903 1.445 -4.008 1.00 0.00 C ATOM 211 CE LYS A 12 -11.232 0.872 -5.257 1.00 0.00 C ATOM 212 NZ LYS A 12 -10.332 1.900 -5.853 1.00 0.00 N ATOM 0 H LYS A 12 -9.921 0.674 -0.249 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.731 -0.012 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.588 -0.291 -2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.765 -1.580 -2.700 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.182 -0.296 -3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.341 0.749 -2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.613 2.223 -4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.158 1.912 -3.364 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.662 -0.021 -5.000 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.987 0.570 -5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.875 1.511 -6.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.888 2.740 -6.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.604 2.168 -5.160 1.00 0.00 H new ATOM 226 N THR A 13 -11.741 -2.635 -0.583 1.00 0.00 N ATOM 227 CA THR A 13 -11.342 -3.876 0.139 1.00 0.00 C ATOM 228 C THR A 13 -10.559 -4.797 -0.800 1.00 0.00 C ATOM 229 O THR A 13 -10.223 -4.434 -1.909 1.00 0.00 O ATOM 230 CB THR A 13 -12.596 -4.600 0.633 1.00 0.00 C ATOM 231 OG1 THR A 13 -13.250 -5.215 -0.468 1.00 0.00 O ATOM 232 CG2 THR A 13 -13.540 -3.594 1.293 1.00 0.00 C ATOM 0 H THR A 13 -12.406 -2.771 -1.345 1.00 0.00 H new ATOM 0 HA THR A 13 -10.711 -3.611 0.988 1.00 0.00 H new ATOM 0 HB THR A 13 -12.314 -5.362 1.360 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.053 -5.681 -0.153 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.433 -4.110 1.645 1.00 0.00 H new ATOM 0 HG22 THR A 13 -13.037 -3.123 2.137 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.824 -2.831 0.568 1.00 0.00 H new ATOM 240 N CYS A 14 -10.263 -5.991 -0.356 1.00 0.00 N ATOM 241 CA CYS A 14 -9.499 -6.943 -1.213 1.00 0.00 C ATOM 242 C CYS A 14 -10.340 -8.203 -1.445 1.00 0.00 C ATOM 243 O CYS A 14 -11.387 -8.364 -0.851 1.00 0.00 O ATOM 244 CB CYS A 14 -8.196 -7.325 -0.508 1.00 0.00 C ATOM 245 SG CYS A 14 -6.781 -6.717 -1.462 1.00 0.00 S ATOM 0 H CYS A 14 -10.518 -6.348 0.565 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.272 -6.474 -2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.178 -6.902 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.135 -8.408 -0.399 1.00 0.00 H new ATOM 250 N PRO A 15 -9.850 -9.061 -2.303 1.00 0.00 N ATOM 251 CA PRO A 15 -10.531 -10.323 -2.637 1.00 0.00 C ATOM 252 C PRO A 15 -10.297 -11.360 -1.533 1.00 0.00 C ATOM 253 O PRO A 15 -9.746 -11.057 -0.493 1.00 0.00 O ATOM 254 CB PRO A 15 -9.861 -10.757 -3.945 1.00 0.00 C ATOM 255 CG PRO A 15 -8.486 -10.050 -3.986 1.00 0.00 C ATOM 256 CD PRO A 15 -8.576 -8.853 -3.021 1.00 0.00 C ATOM 0 HA PRO A 15 -11.612 -10.218 -2.733 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.742 -11.840 -3.980 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.469 -10.475 -4.805 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.691 -10.732 -3.684 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.252 -9.716 -4.997 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.730 -8.831 -2.334 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.573 -7.906 -3.560 1.00 0.00 H new ATOM 264 N ALA A 16 -10.713 -12.577 -1.749 1.00 0.00 N ATOM 265 CA ALA A 16 -10.513 -13.626 -0.709 1.00 0.00 C ATOM 266 C ALA A 16 -9.302 -14.487 -1.076 1.00 0.00 C ATOM 267 O ALA A 16 -9.220 -15.646 -0.719 1.00 0.00 O ATOM 268 CB ALA A 16 -11.760 -14.509 -0.627 1.00 0.00 C ATOM 0 H ALA A 16 -11.182 -12.891 -2.599 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.341 -13.150 0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -11.613 -15.276 0.134 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.623 -13.897 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.934 -14.984 -1.593 1.00 0.00 H new ATOM 274 N GLY A 17 -8.359 -13.929 -1.786 1.00 0.00 N ATOM 275 CA GLY A 17 -7.154 -14.716 -2.174 1.00 0.00 C ATOM 276 C GLY A 17 -5.893 -13.899 -1.886 1.00 0.00 C ATOM 277 O GLY A 17 -4.954 -13.897 -2.656 1.00 0.00 O ATOM 0 H GLY A 17 -8.371 -12.963 -2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.126 -15.654 -1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.200 -14.972 -3.232 1.00 0.00 H new ATOM 281 N LYS A 18 -5.864 -13.202 -0.782 1.00 0.00 N ATOM 282 CA LYS A 18 -4.663 -12.386 -0.447 1.00 0.00 C ATOM 283 C LYS A 18 -4.316 -12.570 1.032 1.00 0.00 C ATOM 284 O LYS A 18 -4.709 -13.536 1.655 1.00 0.00 O ATOM 285 CB LYS A 18 -4.957 -10.910 -0.723 1.00 0.00 C ATOM 286 CG LYS A 18 -5.738 -10.780 -2.031 1.00 0.00 C ATOM 287 CD LYS A 18 -4.902 -11.341 -3.184 1.00 0.00 C ATOM 288 CE LYS A 18 -4.506 -10.204 -4.129 1.00 0.00 C ATOM 289 NZ LYS A 18 -3.147 -10.465 -4.679 1.00 0.00 N ATOM 0 H LYS A 18 -6.620 -13.163 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.821 -12.710 -1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.531 -10.483 0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.025 -10.349 -0.787 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.683 -11.318 -1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.981 -9.734 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.010 -11.832 -2.795 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.471 -12.097 -3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.229 -10.123 -4.941 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.518 -9.253 -3.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.878 -9.692 -5.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.462 -10.521 -3.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.151 -11.364 -5.202 1.00 0.00 H new ATOM 303 N ASN A 19 -3.583 -11.650 1.601 1.00 0.00 N ATOM 304 CA ASN A 19 -3.217 -11.778 3.039 1.00 0.00 C ATOM 305 C ASN A 19 -3.329 -10.415 3.723 1.00 0.00 C ATOM 306 O ASN A 19 -4.188 -10.201 4.555 1.00 0.00 O ATOM 307 CB ASN A 19 -1.782 -12.293 3.160 1.00 0.00 C ATOM 308 CG ASN A 19 -1.800 -13.814 3.325 1.00 0.00 C ATOM 309 OD1 ASN A 19 -2.619 -14.491 2.737 1.00 0.00 O ATOM 310 ND2 ASN A 19 -0.923 -14.384 4.107 1.00 0.00 N ATOM 0 H ASN A 19 -3.223 -10.818 1.133 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.897 -12.481 3.521 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.210 -12.019 2.274 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.288 -11.829 4.014 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.926 -15.397 4.224 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.235 -13.816 4.601 1.00 0.00 H new ATOM 317 N LEU A 20 -2.469 -9.490 3.387 1.00 0.00 N ATOM 318 CA LEU A 20 -2.545 -8.151 4.036 1.00 0.00 C ATOM 319 C LEU A 20 -2.627 -7.057 2.967 1.00 0.00 C ATOM 320 O LEU A 20 -3.190 -7.252 1.906 1.00 0.00 O ATOM 321 CB LEU A 20 -1.315 -7.933 4.923 1.00 0.00 C ATOM 322 CG LEU A 20 -0.056 -7.856 4.060 1.00 0.00 C ATOM 323 CD1 LEU A 20 0.558 -6.458 4.151 1.00 0.00 C ATOM 324 CD2 LEU A 20 0.963 -8.877 4.564 1.00 0.00 C ATOM 0 H LEU A 20 -1.725 -9.603 2.698 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.440 -8.104 4.656 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.429 -7.014 5.498 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.225 -8.748 5.641 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.321 -8.068 3.024 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.455 -6.413 3.533 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.163 -5.720 3.799 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.821 -6.243 5.187 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.863 -8.826 3.951 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.217 -8.656 5.601 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.537 -9.878 4.500 1.00 0.00 H new ATOM 336 N CYS A 21 -2.079 -5.903 3.237 1.00 0.00 N ATOM 337 CA CYS A 21 -2.141 -4.796 2.239 1.00 0.00 C ATOM 338 C CYS A 21 -0.988 -3.830 2.500 1.00 0.00 C ATOM 339 O CYS A 21 -0.587 -3.628 3.627 1.00 0.00 O ATOM 340 CB CYS A 21 -3.477 -4.062 2.392 1.00 0.00 C ATOM 341 SG CYS A 21 -4.051 -3.476 0.778 1.00 0.00 S ATOM 0 H CYS A 21 -1.592 -5.679 4.104 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.060 -5.194 1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.219 -4.729 2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.362 -3.220 3.074 1.00 0.00 H new ATOM 346 N TYR A 22 -0.440 -3.232 1.477 1.00 0.00 N ATOM 347 CA TYR A 22 0.696 -2.295 1.704 1.00 0.00 C ATOM 348 C TYR A 22 0.627 -1.128 0.725 1.00 0.00 C ATOM 349 O TYR A 22 -0.007 -1.200 -0.309 1.00 0.00 O ATOM 350 CB TYR A 22 2.022 -3.037 1.499 1.00 0.00 C ATOM 351 CG TYR A 22 2.313 -3.175 0.019 1.00 0.00 C ATOM 352 CD1 TYR A 22 1.420 -3.866 -0.810 1.00 0.00 C ATOM 353 CD2 TYR A 22 3.470 -2.606 -0.524 1.00 0.00 C ATOM 354 CE1 TYR A 22 1.686 -3.989 -2.178 1.00 0.00 C ATOM 355 CE2 TYR A 22 3.735 -2.728 -1.893 1.00 0.00 C ATOM 356 CZ TYR A 22 2.843 -3.420 -2.720 1.00 0.00 C ATOM 357 OH TYR A 22 3.105 -3.541 -4.070 1.00 0.00 O ATOM 0 H TYR A 22 -0.726 -3.350 0.505 1.00 0.00 H new ATOM 0 HA TYR A 22 0.633 -1.913 2.723 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.831 -2.495 1.988 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.972 -4.023 1.962 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.525 -4.304 -0.393 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.159 -2.072 0.114 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.998 -4.524 -2.816 1.00 0.00 H new ATOM 0 HE2 TYR A 22 4.628 -2.288 -2.311 1.00 0.00 H new ATOM 0 HH TYR A 22 4.012 -3.889 -4.197 1.00 0.00 H new ATOM 367 N LYS A 23 1.308 -0.067 1.037 1.00 0.00 N ATOM 368 CA LYS A 23 1.324 1.101 0.122 1.00 0.00 C ATOM 369 C LYS A 23 2.658 1.107 -0.629 1.00 0.00 C ATOM 370 O LYS A 23 3.713 1.293 -0.047 1.00 0.00 O ATOM 371 CB LYS A 23 1.176 2.413 0.910 1.00 0.00 C ATOM 372 CG LYS A 23 0.668 2.135 2.329 1.00 0.00 C ATOM 373 CD LYS A 23 0.583 3.454 3.102 1.00 0.00 C ATOM 374 CE LYS A 23 0.489 3.167 4.602 1.00 0.00 C ATOM 375 NZ LYS A 23 1.761 3.569 5.263 1.00 0.00 N ATOM 0 H LYS A 23 1.857 0.042 1.890 1.00 0.00 H new ATOM 0 HA LYS A 23 0.490 1.025 -0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.136 2.926 0.956 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.483 3.078 0.394 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.312 1.659 2.290 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.339 1.444 2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.460 4.066 2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.288 4.023 2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.348 3.714 5.036 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.299 2.107 4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.148 2.761 5.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.446 3.872 4.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.578 4.356 5.918 1.00 0.00 H new ATOM 389 N MET A 24 2.621 0.891 -1.915 1.00 0.00 N ATOM 390 CA MET A 24 3.882 0.880 -2.705 1.00 0.00 C ATOM 391 C MET A 24 4.247 2.315 -3.082 1.00 0.00 C ATOM 392 O MET A 24 3.641 2.914 -3.952 1.00 0.00 O ATOM 393 CB MET A 24 3.684 0.050 -3.976 1.00 0.00 C ATOM 394 CG MET A 24 5.019 -0.571 -4.392 1.00 0.00 C ATOM 395 SD MET A 24 5.132 -0.603 -6.199 1.00 0.00 S ATOM 396 CE MET A 24 5.965 0.990 -6.403 1.00 0.00 C ATOM 0 H MET A 24 1.771 0.722 -2.452 1.00 0.00 H new ATOM 0 HA MET A 24 4.684 0.441 -2.112 1.00 0.00 H new ATOM 0 HB2 MET A 24 2.946 -0.732 -3.801 1.00 0.00 H new ATOM 0 HB3 MET A 24 3.298 0.679 -4.778 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.846 0.004 -3.975 1.00 0.00 H new ATOM 0 HG3 MET A 24 5.102 -1.582 -3.994 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.238 1.745 -6.702 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.425 1.283 -5.459 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.734 0.903 -7.170 1.00 0.00 H new ATOM 406 N PHE A 25 5.231 2.873 -2.431 1.00 0.00 N ATOM 407 CA PHE A 25 5.635 4.270 -2.747 1.00 0.00 C ATOM 408 C PHE A 25 7.017 4.266 -3.404 1.00 0.00 C ATOM 409 O PHE A 25 7.474 3.256 -3.902 1.00 0.00 O ATOM 410 CB PHE A 25 5.679 5.096 -1.457 1.00 0.00 C ATOM 411 CG PHE A 25 4.313 5.116 -0.802 1.00 0.00 C ATOM 412 CD1 PHE A 25 3.175 4.722 -1.520 1.00 0.00 C ATOM 413 CD2 PHE A 25 4.186 5.532 0.529 1.00 0.00 C ATOM 414 CE1 PHE A 25 1.916 4.742 -0.907 1.00 0.00 C ATOM 415 CE2 PHE A 25 2.927 5.553 1.141 1.00 0.00 C ATOM 416 CZ PHE A 25 1.793 5.159 0.423 1.00 0.00 C ATOM 0 H PHE A 25 5.772 2.421 -1.694 1.00 0.00 H new ATOM 0 HA PHE A 25 4.911 4.711 -3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.413 4.674 -0.771 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.999 6.114 -1.679 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.269 4.403 -2.547 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.061 5.837 1.084 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.041 4.436 -1.460 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.831 5.874 2.168 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.822 5.177 0.895 1.00 0.00 H new ATOM 426 N MET A 26 7.686 5.386 -3.412 1.00 0.00 N ATOM 427 CA MET A 26 9.037 5.441 -4.040 1.00 0.00 C ATOM 428 C MET A 26 9.927 6.407 -3.256 1.00 0.00 C ATOM 429 O MET A 26 9.450 7.253 -2.525 1.00 0.00 O ATOM 430 CB MET A 26 8.907 5.927 -5.485 1.00 0.00 C ATOM 431 CG MET A 26 8.042 4.946 -6.278 1.00 0.00 C ATOM 432 SD MET A 26 8.600 4.906 -8.000 1.00 0.00 S ATOM 433 CE MET A 26 7.740 6.399 -8.552 1.00 0.00 C ATOM 0 H MET A 26 7.357 6.264 -3.012 1.00 0.00 H new ATOM 0 HA MET A 26 9.483 4.447 -4.028 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.461 6.921 -5.507 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.893 6.010 -5.942 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.108 3.950 -5.840 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.995 5.247 -6.230 1.00 0.00 H new ATOM 0 HE1 MET A 26 7.948 6.569 -9.608 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.667 6.275 -8.409 1.00 0.00 H new ATOM 0 HE3 MET A 26 8.087 7.254 -7.972 1.00 0.00 H new ATOM 443 N VAL A 27 11.218 6.290 -3.405 1.00 0.00 N ATOM 444 CA VAL A 27 12.139 7.202 -2.671 1.00 0.00 C ATOM 445 C VAL A 27 13.116 7.842 -3.660 1.00 0.00 C ATOM 446 O VAL A 27 14.307 7.888 -3.431 1.00 0.00 O ATOM 447 CB VAL A 27 12.920 6.403 -1.628 1.00 0.00 C ATOM 448 CG1 VAL A 27 13.830 7.344 -0.837 1.00 0.00 C ATOM 449 CG2 VAL A 27 11.938 5.721 -0.671 1.00 0.00 C ATOM 0 H VAL A 27 11.675 5.602 -4.004 1.00 0.00 H new ATOM 0 HA VAL A 27 11.561 7.982 -2.174 1.00 0.00 H new ATOM 0 HB VAL A 27 13.527 5.649 -2.129 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.386 6.773 -0.094 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.528 7.832 -1.517 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.225 8.099 -0.336 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.493 5.150 0.074 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.332 6.477 -0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.289 5.049 -1.233 1.00 0.00 H new ATOM 459 N SER A 28 12.619 8.334 -4.762 1.00 0.00 N ATOM 460 CA SER A 28 13.516 8.970 -5.767 1.00 0.00 C ATOM 461 C SER A 28 12.947 10.331 -6.175 1.00 0.00 C ATOM 462 O SER A 28 13.432 10.970 -7.087 1.00 0.00 O ATOM 463 CB SER A 28 13.616 8.071 -7.000 1.00 0.00 C ATOM 464 OG SER A 28 12.335 7.964 -7.608 1.00 0.00 O ATOM 0 H SER A 28 11.630 8.323 -5.010 1.00 0.00 H new ATOM 0 HA SER A 28 14.506 9.107 -5.333 1.00 0.00 H new ATOM 0 HB2 SER A 28 14.334 8.484 -7.708 1.00 0.00 H new ATOM 0 HB3 SER A 28 13.980 7.084 -6.716 1.00 0.00 H new ATOM 0 HG SER A 28 12.396 7.390 -8.400 1.00 0.00 H new ATOM 470 N ASN A 29 11.919 10.779 -5.508 1.00 0.00 N ATOM 471 CA ASN A 29 11.321 12.097 -5.858 1.00 0.00 C ATOM 472 C ASN A 29 10.376 12.544 -4.740 1.00 0.00 C ATOM 473 O ASN A 29 10.237 11.882 -3.731 1.00 0.00 O ATOM 474 CB ASN A 29 10.540 11.970 -7.168 1.00 0.00 C ATOM 475 CG ASN A 29 10.839 13.178 -8.058 1.00 0.00 C ATOM 476 OD1 ASN A 29 9.938 13.878 -8.477 1.00 0.00 O ATOM 477 ND2 ASN A 29 12.076 13.455 -8.366 1.00 0.00 N ATOM 0 H ASN A 29 11.468 10.289 -4.736 1.00 0.00 H new ATOM 0 HA ASN A 29 12.114 12.835 -5.978 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.817 11.049 -7.681 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.471 11.912 -6.963 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.286 14.259 -8.958 1.00 0.00 H new ATOM 0 HD22 ASN A 29 12.833 12.868 -8.015 1.00 0.00 H new ATOM 484 N LEU A 30 9.727 13.663 -4.911 1.00 0.00 N ATOM 485 CA LEU A 30 8.793 14.151 -3.858 1.00 0.00 C ATOM 486 C LEU A 30 7.413 13.531 -4.074 1.00 0.00 C ATOM 487 O LEU A 30 6.534 14.133 -4.657 1.00 0.00 O ATOM 488 CB LEU A 30 8.684 15.674 -3.939 1.00 0.00 C ATOM 489 CG LEU A 30 10.077 16.278 -4.125 1.00 0.00 C ATOM 490 CD1 LEU A 30 10.226 16.783 -5.561 1.00 0.00 C ATOM 491 CD2 LEU A 30 10.258 17.444 -3.153 1.00 0.00 C ATOM 0 H LEU A 30 9.803 14.260 -5.734 1.00 0.00 H new ATOM 0 HA LEU A 30 9.171 13.865 -2.877 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.039 15.959 -4.770 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.225 16.065 -3.031 1.00 0.00 H new ATOM 0 HG LEU A 30 10.833 15.518 -3.927 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.218 17.214 -5.694 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.095 15.952 -6.254 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.471 17.544 -5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.250 17.876 -3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.502 18.204 -3.352 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.151 17.085 -2.130 1.00 0.00 H new ATOM 503 N THR A 31 7.215 12.329 -3.607 1.00 0.00 N ATOM 504 CA THR A 31 5.892 11.669 -3.785 1.00 0.00 C ATOM 505 C THR A 31 5.750 10.538 -2.767 1.00 0.00 C ATOM 506 O THR A 31 5.559 9.392 -3.123 1.00 0.00 O ATOM 507 CB THR A 31 5.795 11.097 -5.202 1.00 0.00 C ATOM 508 OG1 THR A 31 4.752 10.135 -5.251 1.00 0.00 O ATOM 509 CG2 THR A 31 7.121 10.435 -5.578 1.00 0.00 C ATOM 0 H THR A 31 7.913 11.776 -3.110 1.00 0.00 H new ATOM 0 HA THR A 31 5.096 12.398 -3.633 1.00 0.00 H new ATOM 0 HB THR A 31 5.581 11.901 -5.906 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.622 9.748 -4.360 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.051 10.028 -6.587 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.921 11.175 -5.540 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.338 9.630 -4.876 1.00 0.00 H new ATOM 517 N VAL A 32 5.847 10.847 -1.501 1.00 0.00 N ATOM 518 CA VAL A 32 5.721 9.780 -0.466 1.00 0.00 C ATOM 519 C VAL A 32 4.551 8.858 -0.827 1.00 0.00 C ATOM 520 O VAL A 32 4.705 7.653 -0.850 1.00 0.00 O ATOM 521 CB VAL A 32 5.485 10.378 0.932 1.00 0.00 C ATOM 522 CG1 VAL A 32 6.198 9.516 1.974 1.00 0.00 C ATOM 523 CG2 VAL A 32 6.038 11.805 1.005 1.00 0.00 C ATOM 0 H VAL A 32 6.007 11.788 -1.140 1.00 0.00 H new ATOM 0 HA VAL A 32 6.654 9.217 -0.443 1.00 0.00 H new ATOM 0 HB VAL A 32 4.413 10.401 1.128 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.034 9.935 2.967 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.802 8.501 1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.267 9.496 1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.863 12.213 2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.109 11.791 0.802 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.537 12.428 0.264 1.00 0.00 H new ATOM 533 N PRO A 33 3.413 9.449 -1.104 1.00 0.00 N ATOM 534 CA PRO A 33 2.203 8.694 -1.474 1.00 0.00 C ATOM 535 C PRO A 33 2.266 8.295 -2.951 1.00 0.00 C ATOM 536 O PRO A 33 2.509 9.117 -3.813 1.00 0.00 O ATOM 537 CB PRO A 33 1.070 9.694 -1.229 1.00 0.00 C ATOM 538 CG PRO A 33 1.707 11.102 -1.292 1.00 0.00 C ATOM 539 CD PRO A 33 3.222 10.915 -1.075 1.00 0.00 C ATOM 0 HA PRO A 33 2.078 7.770 -0.909 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.289 9.587 -1.982 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.604 9.522 -0.259 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.510 11.573 -2.255 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.284 11.752 -0.526 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.800 11.408 -1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.544 11.340 -0.124 1.00 0.00 H new ATOM 547 N VAL A 34 2.055 7.044 -3.254 1.00 0.00 N ATOM 548 CA VAL A 34 2.111 6.612 -4.678 1.00 0.00 C ATOM 549 C VAL A 34 0.965 5.644 -4.982 1.00 0.00 C ATOM 550 O VAL A 34 0.022 5.984 -5.668 1.00 0.00 O ATOM 551 CB VAL A 34 3.447 5.924 -4.953 1.00 0.00 C ATOM 552 CG1 VAL A 34 3.636 5.759 -6.462 1.00 0.00 C ATOM 553 CG2 VAL A 34 4.584 6.780 -4.388 1.00 0.00 C ATOM 0 H VAL A 34 1.847 6.306 -2.581 1.00 0.00 H new ATOM 0 HA VAL A 34 2.013 7.489 -5.317 1.00 0.00 H new ATOM 0 HB VAL A 34 3.456 4.943 -4.477 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.589 5.268 -6.658 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.826 5.152 -6.866 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.628 6.739 -6.939 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.539 6.291 -4.583 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.574 7.760 -4.866 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.450 6.899 -3.313 1.00 0.00 H new ATOM 563 N LYS A 35 1.039 4.438 -4.487 1.00 0.00 N ATOM 564 CA LYS A 35 -0.049 3.457 -4.763 1.00 0.00 C ATOM 565 C LYS A 35 -0.101 2.415 -3.643 1.00 0.00 C ATOM 566 O LYS A 35 0.674 2.456 -2.710 1.00 0.00 O ATOM 567 CB LYS A 35 0.228 2.759 -6.096 1.00 0.00 C ATOM 568 CG LYS A 35 1.738 2.590 -6.277 1.00 0.00 C ATOM 569 CD LYS A 35 2.011 1.508 -7.321 1.00 0.00 C ATOM 570 CE LYS A 35 1.882 2.108 -8.724 1.00 0.00 C ATOM 571 NZ LYS A 35 2.306 1.100 -9.736 1.00 0.00 N ATOM 0 H LYS A 35 1.802 4.091 -3.906 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.005 3.979 -4.813 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.263 1.786 -6.119 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.185 3.344 -6.918 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.185 3.533 -6.591 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.200 2.319 -5.328 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.010 1.096 -7.181 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.307 0.685 -7.200 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.852 2.412 -8.908 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.498 3.003 -8.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.219 1.507 -10.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.296 0.830 -9.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.700 0.258 -9.662 1.00 0.00 H new ATOM 585 N ARG A 36 -1.017 1.486 -3.727 1.00 0.00 N ATOM 586 CA ARG A 36 -1.129 0.441 -2.670 1.00 0.00 C ATOM 587 C ARG A 36 -1.906 -0.758 -3.220 1.00 0.00 C ATOM 588 O ARG A 36 -2.823 -0.609 -4.003 1.00 0.00 O ATOM 589 CB ARG A 36 -1.871 1.028 -1.470 1.00 0.00 C ATOM 590 CG ARG A 36 -2.368 -0.095 -0.552 1.00 0.00 C ATOM 591 CD ARG A 36 -1.869 0.153 0.870 1.00 0.00 C ATOM 592 NE ARG A 36 -2.889 0.936 1.620 1.00 0.00 N ATOM 593 CZ ARG A 36 -2.584 1.473 2.767 1.00 0.00 C ATOM 594 NH1 ARG A 36 -2.094 0.732 3.723 1.00 0.00 N ATOM 595 NH2 ARG A 36 -2.767 2.751 2.959 1.00 0.00 N ATOM 0 H ARG A 36 -1.694 1.407 -4.486 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.135 0.114 -2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.210 1.695 -0.916 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.715 1.627 -1.813 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.457 -0.135 -0.565 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.009 -1.059 -0.912 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.681 -0.796 1.372 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.923 0.694 0.847 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.827 1.052 1.236 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.950 -0.266 3.572 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.855 1.151 4.622 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.149 3.330 2.211 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.528 3.171 3.857 1.00 0.00 H new ATOM 609 N GLY A 37 -1.550 -1.946 -2.812 1.00 0.00 N ATOM 610 CA GLY A 37 -2.274 -3.151 -3.305 1.00 0.00 C ATOM 611 C GLY A 37 -2.342 -4.193 -2.188 1.00 0.00 C ATOM 612 O GLY A 37 -1.962 -3.935 -1.062 1.00 0.00 O ATOM 0 H GLY A 37 -0.789 -2.133 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.280 -2.879 -3.626 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.763 -3.566 -4.174 1.00 0.00 H new ATOM 616 N CYS A 38 -2.816 -5.371 -2.490 1.00 0.00 N ATOM 617 CA CYS A 38 -2.897 -6.428 -1.443 1.00 0.00 C ATOM 618 C CYS A 38 -1.512 -7.042 -1.255 1.00 0.00 C ATOM 619 O CYS A 38 -0.552 -6.620 -1.868 1.00 0.00 O ATOM 620 CB CYS A 38 -3.885 -7.511 -1.879 1.00 0.00 C ATOM 621 SG CYS A 38 -5.196 -7.660 -0.639 1.00 0.00 S ATOM 0 H CYS A 38 -3.150 -5.646 -3.414 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.240 -5.993 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.313 -7.259 -2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.369 -8.464 -1.996 1.00 0.00 H new ATOM 626 N ILE A 39 -1.389 -8.028 -0.410 1.00 0.00 N ATOM 627 CA ILE A 39 -0.050 -8.643 -0.196 1.00 0.00 C ATOM 628 C ILE A 39 -0.206 -10.093 0.274 1.00 0.00 C ATOM 629 O ILE A 39 -1.232 -10.490 0.794 1.00 0.00 O ATOM 630 CB ILE A 39 0.712 -7.808 0.849 1.00 0.00 C ATOM 631 CG1 ILE A 39 1.655 -6.846 0.136 1.00 0.00 C ATOM 632 CG2 ILE A 39 1.539 -8.697 1.784 1.00 0.00 C ATOM 633 CD1 ILE A 39 2.524 -6.141 1.178 1.00 0.00 C ATOM 0 H ILE A 39 -2.150 -8.431 0.137 1.00 0.00 H new ATOM 0 HA ILE A 39 0.512 -8.653 -1.130 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.022 -7.264 1.443 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.281 -7.388 -0.573 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.085 -6.114 -0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.064 -8.074 2.509 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.878 -9.387 2.309 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.264 -9.263 1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.203 -5.450 0.678 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.887 -5.588 1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.102 -6.881 1.731 1.00 0.00 H new ATOM 645 N ASP A 40 0.824 -10.872 0.101 1.00 0.00 N ATOM 646 CA ASP A 40 0.782 -12.296 0.534 1.00 0.00 C ATOM 647 C ASP A 40 1.722 -12.472 1.729 1.00 0.00 C ATOM 648 O ASP A 40 1.493 -13.280 2.605 1.00 0.00 O ATOM 649 CB ASP A 40 1.245 -13.193 -0.615 1.00 0.00 C ATOM 650 CG ASP A 40 0.693 -14.606 -0.415 1.00 0.00 C ATOM 651 OD1 ASP A 40 0.406 -14.953 0.719 1.00 0.00 O ATOM 652 OD2 ASP A 40 0.567 -15.316 -1.399 1.00 0.00 O ATOM 0 H ASP A 40 1.703 -10.580 -0.327 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.235 -12.570 0.815 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.901 -12.789 -1.567 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.334 -13.219 -0.654 1.00 0.00 H new ATOM 657 N VAL A 41 2.780 -11.708 1.765 1.00 0.00 N ATOM 658 CA VAL A 41 3.745 -11.807 2.894 1.00 0.00 C ATOM 659 C VAL A 41 4.523 -10.493 2.999 1.00 0.00 C ATOM 660 O VAL A 41 4.815 -9.855 2.009 1.00 0.00 O ATOM 661 CB VAL A 41 4.718 -12.959 2.637 1.00 0.00 C ATOM 662 CG1 VAL A 41 3.947 -14.278 2.581 1.00 0.00 C ATOM 663 CG2 VAL A 41 5.438 -12.733 1.306 1.00 0.00 C ATOM 0 H VAL A 41 3.018 -11.015 1.055 1.00 0.00 H new ATOM 0 HA VAL A 41 3.207 -11.993 3.824 1.00 0.00 H new ATOM 0 HB VAL A 41 5.450 -13.001 3.444 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.641 -15.098 2.398 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.435 -14.441 3.530 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.214 -14.237 1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.131 -13.554 1.123 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.706 -12.690 0.499 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.990 -11.794 1.346 1.00 0.00 H new ATOM 673 N CYS A 42 4.857 -10.079 4.191 1.00 0.00 N ATOM 674 CA CYS A 42 5.610 -8.803 4.348 1.00 0.00 C ATOM 675 C CYS A 42 7.006 -9.094 4.907 1.00 0.00 C ATOM 676 O CYS A 42 7.207 -9.076 6.106 1.00 0.00 O ATOM 677 CB CYS A 42 4.856 -7.880 5.308 1.00 0.00 C ATOM 678 SG CYS A 42 5.918 -6.488 5.769 1.00 0.00 S ATOM 0 H CYS A 42 4.642 -10.568 5.060 1.00 0.00 H new ATOM 0 HA CYS A 42 5.705 -8.318 3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.944 -7.514 4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.555 -8.432 6.199 1.00 0.00 H new ATOM 683 N PRO A 43 7.930 -9.352 4.018 1.00 0.00 N ATOM 684 CA PRO A 43 9.325 -9.651 4.384 1.00 0.00 C ATOM 685 C PRO A 43 10.077 -8.360 4.723 1.00 0.00 C ATOM 686 O PRO A 43 10.127 -7.939 5.862 1.00 0.00 O ATOM 687 CB PRO A 43 9.896 -10.299 3.120 1.00 0.00 C ATOM 688 CG PRO A 43 9.005 -9.825 1.946 1.00 0.00 C ATOM 689 CD PRO A 43 7.668 -9.371 2.564 1.00 0.00 C ATOM 0 HA PRO A 43 9.411 -10.292 5.262 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.933 -10.001 2.965 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.885 -11.386 3.202 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.480 -9.006 1.405 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.847 -10.631 1.229 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.374 -8.387 2.199 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.860 -10.058 2.314 1.00 0.00 H new ATOM 697 N LYS A 44 10.662 -7.731 3.740 1.00 0.00 N ATOM 698 CA LYS A 44 11.409 -6.469 4.002 1.00 0.00 C ATOM 699 C LYS A 44 11.079 -5.448 2.911 1.00 0.00 C ATOM 700 O LYS A 44 9.992 -5.437 2.368 1.00 0.00 O ATOM 701 CB LYS A 44 12.912 -6.756 3.993 1.00 0.00 C ATOM 702 CG LYS A 44 13.216 -7.938 4.915 1.00 0.00 C ATOM 703 CD LYS A 44 14.563 -8.554 4.528 1.00 0.00 C ATOM 704 CE LYS A 44 15.415 -8.751 5.782 1.00 0.00 C ATOM 705 NZ LYS A 44 16.288 -9.946 5.607 1.00 0.00 N ATOM 0 H LYS A 44 10.655 -8.037 2.767 1.00 0.00 H new ATOM 0 HA LYS A 44 11.121 -6.070 4.974 1.00 0.00 H new ATOM 0 HB2 LYS A 44 13.244 -6.979 2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.462 -5.875 4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 44 13.241 -7.606 5.953 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.427 -8.686 4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.407 -9.510 4.028 1.00 0.00 H new ATOM 0 HD3 LYS A 44 15.082 -7.906 3.822 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.024 -7.866 5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.774 -8.880 6.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.868 -10.080 6.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.697 -10.788 5.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 16.909 -9.805 4.785 1.00 0.00 H new ATOM 719 N ASN A 45 12.008 -4.592 2.584 1.00 0.00 N ATOM 720 CA ASN A 45 11.748 -3.577 1.526 1.00 0.00 C ATOM 721 C ASN A 45 13.059 -3.233 0.816 1.00 0.00 C ATOM 722 O ASN A 45 14.134 -3.498 1.316 1.00 0.00 O ATOM 723 CB ASN A 45 11.166 -2.312 2.163 1.00 0.00 C ATOM 724 CG ASN A 45 12.165 -1.742 3.172 1.00 0.00 C ATOM 725 OD1 ASN A 45 13.194 -1.217 2.795 1.00 0.00 O ATOM 726 ND2 ASN A 45 11.904 -1.824 4.449 1.00 0.00 N ATOM 0 H ASN A 45 12.936 -4.552 3.005 1.00 0.00 H new ATOM 0 HA ASN A 45 11.038 -3.980 0.804 1.00 0.00 H new ATOM 0 HB2 ASN A 45 10.948 -1.572 1.393 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.223 -2.543 2.659 1.00 0.00 H new ATOM 0 HD21 ASN A 45 12.564 -1.447 5.130 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.040 -2.265 4.766 1.00 0.00 H new ATOM 733 N SER A 46 12.980 -2.646 -0.347 1.00 0.00 N ATOM 734 CA SER A 46 14.223 -2.288 -1.086 1.00 0.00 C ATOM 735 C SER A 46 14.437 -0.775 -1.023 1.00 0.00 C ATOM 736 O SER A 46 13.758 -0.071 -0.303 1.00 0.00 O ATOM 737 CB SER A 46 14.094 -2.725 -2.546 1.00 0.00 C ATOM 738 OG SER A 46 14.274 -4.133 -2.633 1.00 0.00 O ATOM 0 H SER A 46 12.109 -2.399 -0.817 1.00 0.00 H new ATOM 0 HA SER A 46 15.074 -2.794 -0.630 1.00 0.00 H new ATOM 0 HB2 SER A 46 13.115 -2.447 -2.935 1.00 0.00 H new ATOM 0 HB3 SER A 46 14.837 -2.213 -3.158 1.00 0.00 H new ATOM 0 HG SER A 46 14.190 -4.416 -3.567 1.00 0.00 H new ATOM 744 N ALA A 47 15.378 -0.269 -1.773 1.00 0.00 N ATOM 745 CA ALA A 47 15.637 1.198 -1.756 1.00 0.00 C ATOM 746 C ALA A 47 15.058 1.836 -3.020 1.00 0.00 C ATOM 747 O ALA A 47 15.454 2.913 -3.420 1.00 0.00 O ATOM 748 CB ALA A 47 17.145 1.450 -1.706 1.00 0.00 C ATOM 0 H ALA A 47 15.978 -0.809 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 47 15.164 1.638 -0.878 1.00 0.00 H new ATOM 0 HB1 ALA A 47 17.334 2.523 -1.694 1.00 0.00 H new ATOM 0 HB2 ALA A 47 17.560 0.998 -0.805 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.617 1.008 -2.584 1.00 0.00 H new ATOM 754 N LEU A 48 14.122 1.183 -3.653 1.00 0.00 N ATOM 755 CA LEU A 48 13.521 1.759 -4.890 1.00 0.00 C ATOM 756 C LEU A 48 12.032 2.020 -4.659 1.00 0.00 C ATOM 757 O LEU A 48 11.459 2.933 -5.220 1.00 0.00 O ATOM 758 CB LEU A 48 13.696 0.776 -6.050 1.00 0.00 C ATOM 759 CG LEU A 48 14.696 1.350 -7.056 1.00 0.00 C ATOM 760 CD1 LEU A 48 15.554 0.220 -7.626 1.00 0.00 C ATOM 761 CD2 LEU A 48 13.935 2.035 -8.194 1.00 0.00 C ATOM 0 H LEU A 48 13.748 0.278 -3.368 1.00 0.00 H new ATOM 0 HA LEU A 48 14.020 2.697 -5.134 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.050 -0.185 -5.677 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.737 0.596 -6.536 1.00 0.00 H new ATOM 0 HG LEU A 48 15.338 2.076 -6.557 1.00 0.00 H new ATOM 0 HD11 LEU A 48 16.266 0.630 -8.342 1.00 0.00 H new ATOM 0 HD12 LEU A 48 16.095 -0.270 -6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 48 14.913 -0.506 -8.126 1.00 0.00 H new ATOM 0 HD21 LEU A 48 14.645 2.445 -8.912 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.294 1.308 -8.692 1.00 0.00 H new ATOM 0 HD23 LEU A 48 13.323 2.841 -7.789 1.00 0.00 H new ATOM 773 N VAL A 49 11.400 1.229 -3.836 1.00 0.00 N ATOM 774 CA VAL A 49 9.950 1.439 -3.569 1.00 0.00 C ATOM 775 C VAL A 49 9.697 1.415 -2.061 1.00 0.00 C ATOM 776 O VAL A 49 10.154 0.534 -1.361 1.00 0.00 O ATOM 777 CB VAL A 49 9.138 0.323 -4.235 1.00 0.00 C ATOM 778 CG1 VAL A 49 9.383 0.336 -5.744 1.00 0.00 C ATOM 779 CG2 VAL A 49 9.566 -1.033 -3.665 1.00 0.00 C ATOM 0 H VAL A 49 11.825 0.447 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 49 9.646 2.404 -3.975 1.00 0.00 H new ATOM 0 HB VAL A 49 8.078 0.485 -4.038 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.804 -0.459 -6.214 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.077 1.298 -6.154 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.443 0.178 -5.942 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.988 -1.826 -4.139 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.627 -1.191 -3.860 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.388 -1.048 -2.590 1.00 0.00 H new ATOM 789 N LYS A 50 8.962 2.367 -1.554 1.00 0.00 N ATOM 790 CA LYS A 50 8.678 2.378 -0.093 1.00 0.00 C ATOM 791 C LYS A 50 7.552 1.388 0.191 1.00 0.00 C ATOM 792 O LYS A 50 6.384 1.713 0.111 1.00 0.00 O ATOM 793 CB LYS A 50 8.247 3.772 0.344 1.00 0.00 C ATOM 794 CG LYS A 50 9.233 4.309 1.382 1.00 0.00 C ATOM 795 CD LYS A 50 9.445 3.258 2.473 1.00 0.00 C ATOM 796 CE LYS A 50 9.739 3.954 3.803 1.00 0.00 C ATOM 797 NZ LYS A 50 11.134 4.479 3.787 1.00 0.00 N ATOM 0 H LYS A 50 8.548 3.133 -2.086 1.00 0.00 H new ATOM 0 HA LYS A 50 9.576 2.098 0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.210 4.439 -0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.242 3.738 0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.183 4.552 0.906 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.851 5.231 1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.558 2.632 2.567 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.272 2.601 2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.033 4.769 3.964 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.611 3.254 4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.337 4.953 4.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.800 3.692 3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.240 5.159 3.008 1.00 0.00 H new ATOM 811 N TYR A 51 7.899 0.181 0.511 1.00 0.00 N ATOM 812 CA TYR A 51 6.864 -0.853 0.789 1.00 0.00 C ATOM 813 C TYR A 51 6.326 -0.683 2.210 1.00 0.00 C ATOM 814 O TYR A 51 6.968 -1.057 3.172 1.00 0.00 O ATOM 815 CB TYR A 51 7.493 -2.242 0.659 1.00 0.00 C ATOM 816 CG TYR A 51 6.943 -2.944 -0.559 1.00 0.00 C ATOM 817 CD1 TYR A 51 7.216 -2.446 -1.838 1.00 0.00 C ATOM 818 CD2 TYR A 51 6.164 -4.098 -0.408 1.00 0.00 C ATOM 819 CE1 TYR A 51 6.711 -3.102 -2.966 1.00 0.00 C ATOM 820 CE2 TYR A 51 5.659 -4.753 -1.537 1.00 0.00 C ATOM 821 CZ TYR A 51 5.932 -4.255 -2.816 1.00 0.00 C ATOM 822 OH TYR A 51 5.436 -4.903 -3.929 1.00 0.00 O ATOM 0 H TYR A 51 8.863 -0.141 0.594 1.00 0.00 H new ATOM 0 HA TYR A 51 6.047 -0.742 0.076 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.577 -2.154 0.580 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.285 -2.830 1.553 1.00 0.00 H new ATOM 0 HD1 TYR A 51 7.816 -1.556 -1.954 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.953 -4.482 0.579 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.922 -2.718 -3.953 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.058 -5.643 -1.421 1.00 0.00 H new ATOM 0 HH TYR A 51 4.917 -5.685 -3.648 1.00 0.00 H new ATOM 832 N VAL A 52 5.146 -0.145 2.356 1.00 0.00 N ATOM 833 CA VAL A 52 4.581 0.011 3.729 1.00 0.00 C ATOM 834 C VAL A 52 3.537 -1.089 3.949 1.00 0.00 C ATOM 835 O VAL A 52 2.359 -0.902 3.716 1.00 0.00 O ATOM 836 CB VAL A 52 3.938 1.397 3.895 1.00 0.00 C ATOM 837 CG1 VAL A 52 4.921 2.331 4.602 1.00 0.00 C ATOM 838 CG2 VAL A 52 3.594 1.986 2.527 1.00 0.00 C ATOM 0 H VAL A 52 4.554 0.190 1.596 1.00 0.00 H new ATOM 0 HA VAL A 52 5.378 -0.077 4.467 1.00 0.00 H new ATOM 0 HB VAL A 52 3.027 1.294 4.484 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.467 3.315 4.721 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.168 1.924 5.583 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.830 2.420 4.007 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.139 2.968 2.658 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.503 2.083 1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.894 1.327 2.013 1.00 0.00 H new ATOM 848 N CYS A 53 3.974 -2.248 4.371 1.00 0.00 N ATOM 849 CA CYS A 53 3.028 -3.383 4.582 1.00 0.00 C ATOM 850 C CYS A 53 2.317 -3.255 5.931 1.00 0.00 C ATOM 851 O CYS A 53 2.875 -2.784 6.903 1.00 0.00 O ATOM 852 CB CYS A 53 3.807 -4.701 4.539 1.00 0.00 C ATOM 853 SG CYS A 53 4.628 -4.975 6.130 1.00 0.00 S ATOM 0 H CYS A 53 4.950 -2.457 4.579 1.00 0.00 H new ATOM 0 HA CYS A 53 2.277 -3.365 3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.131 -5.528 4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.545 -4.673 3.738 1.00 0.00 H new ATOM 858 N CYS A 54 1.086 -3.692 5.993 1.00 0.00 N ATOM 859 CA CYS A 54 0.318 -3.627 7.271 1.00 0.00 C ATOM 860 C CYS A 54 -0.875 -4.574 7.179 1.00 0.00 C ATOM 861 O CYS A 54 -1.194 -5.085 6.121 1.00 0.00 O ATOM 862 CB CYS A 54 -0.198 -2.207 7.522 1.00 0.00 C ATOM 863 SG CYS A 54 -0.947 -1.551 6.012 1.00 0.00 S ATOM 0 H CYS A 54 0.576 -4.094 5.206 1.00 0.00 H new ATOM 0 HA CYS A 54 0.976 -3.914 8.091 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -0.931 -2.214 8.329 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.622 -1.564 7.841 1.00 0.00 H new ATOM 868 N ASN A 55 -1.547 -4.795 8.273 1.00 0.00 N ATOM 869 CA ASN A 55 -2.731 -5.694 8.249 1.00 0.00 C ATOM 870 C ASN A 55 -3.885 -5.016 9.007 1.00 0.00 C ATOM 871 O ASN A 55 -4.886 -5.632 9.316 1.00 0.00 O ATOM 872 CB ASN A 55 -2.335 -7.050 8.887 1.00 0.00 C ATOM 873 CG ASN A 55 -3.264 -7.430 10.048 1.00 0.00 C ATOM 874 OD1 ASN A 55 -4.431 -7.960 9.786 1.00 0.00 O flip ATOM 875 ND2 ASN A 55 -2.926 -7.245 11.201 1.00 0.00 N flip ATOM 0 H ASN A 55 -1.327 -4.391 9.183 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.065 -5.883 7.229 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -2.365 -7.831 8.127 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -1.308 -6.995 9.247 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.016 -6.832 11.406 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.552 -7.503 11.964 1.00 0.00 H new ATOM 882 N THR A 56 -3.758 -3.750 9.312 1.00 0.00 N ATOM 883 CA THR A 56 -4.858 -3.067 10.060 1.00 0.00 C ATOM 884 C THR A 56 -5.415 -1.878 9.267 1.00 0.00 C ATOM 885 O THR A 56 -4.744 -1.287 8.444 1.00 0.00 O ATOM 886 CB THR A 56 -4.317 -2.567 11.401 1.00 0.00 C ATOM 887 OG1 THR A 56 -3.404 -1.502 11.174 1.00 0.00 O ATOM 888 CG2 THR A 56 -3.605 -3.710 12.124 1.00 0.00 C ATOM 0 H THR A 56 -2.954 -3.167 9.080 1.00 0.00 H new ATOM 0 HA THR A 56 -5.664 -3.784 10.216 1.00 0.00 H new ATOM 0 HB THR A 56 -5.143 -2.211 12.017 1.00 0.00 H new ATOM 0 HG1 THR A 56 -3.058 -1.179 12.032 1.00 0.00 H new ATOM 0 HG21 THR A 56 -3.220 -3.353 13.079 1.00 0.00 H new ATOM 0 HG22 THR A 56 -4.308 -4.524 12.298 1.00 0.00 H new ATOM 0 HG23 THR A 56 -2.778 -4.069 11.511 1.00 0.00 H new ATOM 896 N ASP A 57 -6.648 -1.522 9.536 1.00 0.00 N ATOM 897 CA ASP A 57 -7.288 -0.365 8.840 1.00 0.00 C ATOM 898 C ASP A 57 -7.250 -0.556 7.319 1.00 0.00 C ATOM 899 O ASP A 57 -8.066 -1.258 6.755 1.00 0.00 O ATOM 900 CB ASP A 57 -6.557 0.925 9.219 1.00 0.00 C ATOM 901 CG ASP A 57 -7.197 1.526 10.471 1.00 0.00 C ATOM 902 OD1 ASP A 57 -7.190 0.859 11.494 1.00 0.00 O ATOM 903 OD2 ASP A 57 -7.684 2.641 10.388 1.00 0.00 O ATOM 0 H ASP A 57 -7.244 -1.991 10.217 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.331 -0.302 9.152 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.502 0.718 9.401 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.605 1.638 8.396 1.00 0.00 H new ATOM 908 N ARG A 58 -6.318 0.067 6.649 1.00 0.00 N ATOM 909 CA ARG A 58 -6.238 -0.073 5.170 1.00 0.00 C ATOM 910 C ARG A 58 -5.425 -1.317 4.817 1.00 0.00 C ATOM 911 O ARG A 58 -4.730 -1.355 3.828 1.00 0.00 O ATOM 912 CB ARG A 58 -5.561 1.167 4.577 1.00 0.00 C ATOM 913 CG ARG A 58 -4.373 1.572 5.454 1.00 0.00 C ATOM 914 CD ARG A 58 -4.801 2.683 6.417 1.00 0.00 C ATOM 915 NE ARG A 58 -3.960 2.625 7.647 1.00 0.00 N ATOM 916 CZ ARG A 58 -2.840 3.295 7.705 1.00 0.00 C ATOM 917 NH1 ARG A 58 -2.045 3.329 6.671 1.00 0.00 N ATOM 918 NH2 ARG A 58 -2.514 3.930 8.799 1.00 0.00 N ATOM 0 H ARG A 58 -5.607 0.668 7.066 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.243 -0.170 4.759 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.222 0.959 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.275 1.988 4.513 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -4.011 0.710 6.015 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.548 1.915 4.830 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.696 3.656 5.937 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.853 2.568 6.677 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.259 2.062 8.443 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.298 2.832 5.817 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.171 3.852 6.717 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.134 3.903 9.608 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.639 4.453 8.844 1.00 0.00 H new ATOM 932 N CYS A 59 -5.511 -2.339 5.621 1.00 0.00 N ATOM 933 CA CYS A 59 -4.765 -3.587 5.338 1.00 0.00 C ATOM 934 C CYS A 59 -5.372 -4.707 6.174 1.00 0.00 C ATOM 935 O CYS A 59 -5.723 -4.515 7.320 1.00 0.00 O ATOM 936 CB CYS A 59 -3.282 -3.439 5.697 1.00 0.00 C ATOM 937 SG CYS A 59 -2.931 -1.775 6.319 1.00 0.00 S ATOM 0 H CYS A 59 -6.074 -2.359 6.471 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.836 -3.810 4.273 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.011 -4.178 6.451 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.669 -3.640 4.818 1.00 0.00 H new ATOM 942 N ASN A 60 -5.494 -5.871 5.620 1.00 0.00 N ATOM 943 CA ASN A 60 -6.070 -7.006 6.397 1.00 0.00 C ATOM 944 C ASN A 60 -5.009 -8.094 6.566 1.00 0.00 C ATOM 945 O ASN A 60 -5.380 -9.255 6.604 1.00 0.00 O ATOM 946 CB ASN A 60 -7.278 -7.599 5.672 1.00 0.00 C ATOM 947 CG ASN A 60 -7.229 -7.240 4.184 1.00 0.00 C ATOM 948 OD1 ASN A 60 -7.280 -5.985 3.826 1.00 0.00 O flip ATOM 949 ND2 ASN A 60 -7.142 -8.108 3.340 1.00 0.00 N flip ATOM 950 OXT ASN A 60 -3.846 -7.746 6.654 1.00 0.00 O ATOM 0 H ASN A 60 -5.222 -6.093 4.662 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.389 -6.634 7.371 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -7.288 -8.682 5.792 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.199 -7.221 6.115 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.102 -9.088 3.619 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.109 -7.857 2.352 1.00 0.00 H new