USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 260 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN :FLIP amide:sc= -0.617 F(o=-3.2,f=-0.62) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -169:sc= -11.5! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -24.3! C(o=-24!,f=-27!) USER MOD Single : A 35 LYS NZ :NH3+ 157:sc= -0.0121 (180deg=-0.199) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN :FLIP amide:sc= -61! C(o=-74!,f=-61!) USER MOD Single : A 44 HIS : no HE2:sc= -69.5! C(o=-70!,f=-69!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 114:sc= 0.563 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 11.505 -2.036 -1.356 1.00 0.00 N ATOM 16 CA CYS A 2 11.673 -1.948 -2.796 1.00 0.00 C ATOM 17 C CYS A 2 11.130 -3.233 -3.423 1.00 0.00 C ATOM 18 O CYS A 2 10.264 -3.186 -4.295 1.00 0.00 O ATOM 19 CB CYS A 2 13.132 -1.697 -3.181 1.00 0.00 C ATOM 20 SG CYS A 2 13.380 -1.067 -4.881 1.00 0.00 S ATOM 0 HA CYS A 2 11.113 -1.094 -3.178 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.561 -0.983 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.688 -2.628 -3.069 1.00 0.00 H new ATOM 24 N GLU A 3 11.660 -4.352 -2.953 1.00 0.00 N ATOM 25 CA GLU A 3 11.240 -5.649 -3.457 1.00 0.00 C ATOM 26 C GLU A 3 11.787 -6.767 -2.566 1.00 0.00 C ATOM 27 O GLU A 3 12.686 -7.503 -2.970 1.00 0.00 O ATOM 28 CB GLU A 3 11.679 -5.842 -4.909 1.00 0.00 C ATOM 29 CG GLU A 3 10.854 -6.935 -5.592 1.00 0.00 C ATOM 30 CD GLU A 3 11.086 -8.293 -4.924 1.00 0.00 C ATOM 31 OE1 GLU A 3 10.143 -8.884 -4.378 1.00 0.00 O ATOM 32 OE2 GLU A 3 12.296 -8.732 -4.987 1.00 0.00 O ATOM 0 H GLU A 3 12.377 -4.388 -2.228 1.00 0.00 H new ATOM 0 HA GLU A 3 10.151 -5.691 -3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.568 -4.904 -5.454 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.736 -6.106 -4.941 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.795 -6.679 -5.547 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.123 -6.993 -6.647 1.00 0.00 H new ATOM 38 N SER A 4 11.221 -6.859 -1.373 1.00 0.00 N ATOM 39 CA SER A 4 11.640 -7.875 -0.421 1.00 0.00 C ATOM 40 C SER A 4 10.818 -7.759 0.864 1.00 0.00 C ATOM 41 O SER A 4 10.508 -8.766 1.499 1.00 0.00 O ATOM 42 CB SER A 4 13.133 -7.755 -0.110 1.00 0.00 C ATOM 43 OG SER A 4 13.498 -8.503 1.047 1.00 0.00 O ATOM 0 H SER A 4 10.475 -6.247 -1.042 1.00 0.00 H new ATOM 0 HA SER A 4 11.467 -8.854 -0.867 1.00 0.00 H new ATOM 0 HB2 SER A 4 13.711 -8.105 -0.965 1.00 0.00 H new ATOM 0 HB3 SER A 4 13.389 -6.706 0.040 1.00 0.00 H new ATOM 0 HG SER A 4 14.459 -8.402 1.212 1.00 0.00 H new ATOM 48 N GLY A 5 10.490 -6.524 1.209 1.00 0.00 N ATOM 49 CA GLY A 5 9.710 -6.263 2.407 1.00 0.00 C ATOM 50 C GLY A 5 8.671 -5.169 2.158 1.00 0.00 C ATOM 51 O GLY A 5 8.765 -4.428 1.182 1.00 0.00 O ATOM 0 H GLY A 5 10.750 -5.692 0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.211 -7.178 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.373 -5.962 3.218 1.00 0.00 H new ATOM 55 N PRO A 6 7.675 -5.102 3.082 1.00 0.00 N ATOM 56 CA PRO A 6 6.618 -4.111 2.972 1.00 0.00 C ATOM 57 C PRO A 6 7.125 -2.722 3.367 1.00 0.00 C ATOM 58 O PRO A 6 8.276 -2.569 3.769 1.00 0.00 O ATOM 59 CB PRO A 6 5.508 -4.617 3.880 1.00 0.00 C ATOM 60 CG PRO A 6 6.161 -5.620 4.817 1.00 0.00 C ATOM 61 CD PRO A 6 7.530 -5.963 4.252 1.00 0.00 C ATOM 0 HA PRO A 6 6.257 -3.993 1.950 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.056 -3.797 4.439 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.712 -5.085 3.301 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.256 -5.201 5.819 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.548 -6.517 4.903 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.318 -5.775 4.982 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.593 -7.016 3.979 1.00 0.00 H new ATOM 66 N CYS A 7 6.239 -1.745 3.237 1.00 0.00 N ATOM 67 CA CYS A 7 6.583 -0.374 3.574 1.00 0.00 C ATOM 68 C CYS A 7 7.173 0.294 2.330 1.00 0.00 C ATOM 69 O CYS A 7 8.356 0.623 2.301 1.00 0.00 O ATOM 70 CB CYS A 7 7.540 -0.308 4.765 1.00 0.00 C ATOM 71 SG CYS A 7 6.808 0.367 6.302 1.00 0.00 S ATOM 0 H CYS A 7 5.284 -1.876 2.903 1.00 0.00 H new ATOM 0 HA CYS A 7 5.686 0.163 3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.915 -1.311 4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.399 0.304 4.489 1.00 0.00 H new ATOM 75 N CYS A 8 6.319 0.472 1.332 1.00 0.00 N ATOM 76 CA CYS A 8 6.741 1.095 0.089 1.00 0.00 C ATOM 77 C CYS A 8 5.590 0.993 -0.914 1.00 0.00 C ATOM 78 O CYS A 8 4.853 0.008 -0.920 1.00 0.00 O ATOM 79 CB CYS A 8 8.026 0.464 -0.451 1.00 0.00 C ATOM 80 SG CYS A 8 7.822 -0.483 -2.003 1.00 0.00 S ATOM 0 H CYS A 8 5.338 0.196 1.359 1.00 0.00 H new ATOM 0 HA CYS A 8 6.976 2.145 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.760 1.253 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.437 -0.198 0.311 1.00 0.00 H new ATOM 84 N ARG A 9 5.472 2.024 -1.737 1.00 0.00 N ATOM 85 CA ARG A 9 4.422 2.063 -2.742 1.00 0.00 C ATOM 86 C ARG A 9 4.952 1.549 -4.082 1.00 0.00 C ATOM 87 O ARG A 9 4.213 1.489 -5.063 1.00 0.00 O ATOM 88 CB ARG A 9 3.887 3.485 -2.924 1.00 0.00 C ATOM 89 CG ARG A 9 4.546 4.450 -1.935 1.00 0.00 C ATOM 90 CD ARG A 9 5.839 5.029 -2.514 1.00 0.00 C ATOM 91 NE ARG A 9 6.583 5.756 -1.460 1.00 0.00 N ATOM 92 CZ ARG A 9 7.419 6.788 -1.700 1.00 0.00 C ATOM 93 NH1 ARG A 9 7.625 7.225 -2.961 1.00 0.00 N ATOM 94 NH2 ARG A 9 8.032 7.365 -0.683 1.00 0.00 N ATOM 0 H ARG A 9 6.086 2.839 -1.729 1.00 0.00 H new ATOM 0 HA ARG A 9 3.609 1.423 -2.399 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.074 3.820 -3.944 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.807 3.492 -2.780 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.856 5.259 -1.696 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.762 3.929 -1.002 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.456 4.228 -2.920 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.608 5.703 -3.339 1.00 0.00 H new ATOM 0 HE ARG A 9 6.456 5.458 -0.493 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.147 6.774 -3.741 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.259 8.006 -3.133 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.871 7.030 0.267 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.667 8.146 -0.847 1.00 0.00 H new ATOM 104 N ASN A 10 6.227 1.191 -4.080 1.00 0.00 N ATOM 105 CA ASN A 10 6.864 0.684 -5.283 1.00 0.00 C ATOM 106 C ASN A 10 8.349 0.441 -5.006 1.00 0.00 C ATOM 107 O ASN A 10 8.940 -0.492 -5.547 1.00 0.00 O ATOM 108 CB ASN A 10 6.757 1.692 -6.429 1.00 0.00 C ATOM 109 CG ASN A 10 7.719 2.862 -6.223 1.00 0.00 C ATOM 110 OD1 ASN A 10 7.465 3.586 -5.137 1.00 0.00 O flip ATOM 111 ND2 ASN A 10 8.633 3.093 -6.998 1.00 0.00 N flip ATOM 0 H ASN A 10 6.837 1.242 -3.264 1.00 0.00 H new ATOM 0 HA ASN A 10 6.361 -0.240 -5.566 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.978 1.197 -7.375 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.735 2.065 -6.496 1.00 0.00 H new ATOM 0 HD21 ASN A 10 8.773 2.497 -7.814 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.257 3.882 -6.830 1.00 0.00 H new ATOM 117 N CYS A 11 8.909 1.296 -4.163 1.00 0.00 N ATOM 118 CA CYS A 11 10.313 1.185 -3.807 1.00 0.00 C ATOM 119 C CYS A 11 10.785 2.545 -3.288 1.00 0.00 C ATOM 120 O CYS A 11 11.403 3.314 -4.023 1.00 0.00 O ATOM 121 CB CYS A 11 11.158 0.700 -4.985 1.00 0.00 C ATOM 122 SG CYS A 11 12.961 0.948 -4.791 1.00 0.00 S ATOM 0 H CYS A 11 8.416 2.069 -3.716 1.00 0.00 H new ATOM 0 HA CYS A 11 10.435 0.436 -3.025 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.966 -0.362 -5.139 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.829 1.217 -5.887 1.00 0.00 H new ATOM 126 N LYS A 12 10.477 2.800 -2.024 1.00 0.00 N ATOM 127 CA LYS A 12 10.862 4.053 -1.398 1.00 0.00 C ATOM 128 C LYS A 12 10.178 4.169 -0.035 1.00 0.00 C ATOM 129 O LYS A 12 10.702 4.810 0.875 1.00 0.00 O ATOM 130 CB LYS A 12 10.574 5.230 -2.332 1.00 0.00 C ATOM 131 CG LYS A 12 11.772 6.178 -2.406 1.00 0.00 C ATOM 132 CD LYS A 12 12.842 5.636 -3.356 1.00 0.00 C ATOM 133 CE LYS A 12 12.480 5.927 -4.814 1.00 0.00 C ATOM 134 NZ LYS A 12 13.270 7.069 -5.326 1.00 0.00 N ATOM 0 H LYS A 12 9.965 2.160 -1.417 1.00 0.00 H new ATOM 0 HA LYS A 12 11.937 4.074 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.338 4.858 -3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.697 5.773 -1.979 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.443 7.160 -2.746 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.197 6.311 -1.411 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.805 6.088 -3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.950 4.561 -3.212 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.668 5.044 -5.425 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.416 6.149 -4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.012 7.253 -6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.070 7.914 -4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.284 6.844 -5.268 1.00 0.00 H new ATOM 143 N PHE A 13 9.016 3.539 0.064 1.00 0.00 N ATOM 144 CA PHE A 13 8.255 3.562 1.301 1.00 0.00 C ATOM 145 C PHE A 13 7.638 4.942 1.540 1.00 0.00 C ATOM 146 O PHE A 13 8.343 5.951 1.531 1.00 0.00 O ATOM 147 CB PHE A 13 9.234 3.252 2.435 1.00 0.00 C ATOM 148 CG PHE A 13 8.598 3.256 3.827 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.270 2.995 3.967 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.358 3.522 4.922 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.679 2.998 5.259 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.767 3.526 6.213 1.00 0.00 C ATOM 153 CZ PHE A 13 7.440 3.264 6.354 1.00 0.00 C ATOM 0 H PHE A 13 8.583 3.009 -0.693 1.00 0.00 H new ATOM 0 HA PHE A 13 7.445 2.834 1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.684 2.276 2.256 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.041 3.984 2.414 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.666 2.786 3.097 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.412 3.730 4.810 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.625 2.789 5.371 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.371 3.737 7.083 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.990 3.267 7.336 1.00 0.00 H new ATOM 162 N LEU A 14 6.330 4.942 1.747 1.00 0.00 N ATOM 163 CA LEU A 14 5.611 6.182 1.987 1.00 0.00 C ATOM 164 C LEU A 14 5.699 6.539 3.472 1.00 0.00 C ATOM 165 O LEU A 14 6.536 7.346 3.871 1.00 0.00 O ATOM 166 CB LEU A 14 4.177 6.079 1.463 1.00 0.00 C ATOM 167 CG LEU A 14 3.605 7.346 0.823 1.00 0.00 C ATOM 168 CD1 LEU A 14 3.557 8.496 1.831 1.00 0.00 C ATOM 169 CD2 LEU A 14 4.382 7.722 -0.439 1.00 0.00 C ATOM 0 H LEU A 14 5.749 4.104 1.754 1.00 0.00 H new ATOM 0 HA LEU A 14 6.070 7.002 1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.136 5.275 0.729 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.529 5.789 2.290 1.00 0.00 H new ATOM 0 HG LEU A 14 2.578 7.141 0.519 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.147 9.384 1.350 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.926 8.215 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.565 8.709 2.188 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.955 8.626 -0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.426 7.901 -0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.320 6.908 -1.161 1.00 0.00 H new ATOM 180 N LYS A 15 4.823 5.918 4.250 1.00 0.00 N ATOM 181 CA LYS A 15 4.791 6.160 5.682 1.00 0.00 C ATOM 182 C LYS A 15 3.781 5.213 6.333 1.00 0.00 C ATOM 183 O LYS A 15 2.573 5.404 6.202 1.00 0.00 O ATOM 184 CB LYS A 15 4.522 7.638 5.970 1.00 0.00 C ATOM 185 CG LYS A 15 3.097 8.025 5.571 1.00 0.00 C ATOM 186 CD LYS A 15 3.006 9.514 5.231 1.00 0.00 C ATOM 187 CE LYS A 15 1.723 10.127 5.796 1.00 0.00 C ATOM 188 NZ LYS A 15 1.479 11.459 5.198 1.00 0.00 N ATOM 0 H LYS A 15 4.131 5.248 3.915 1.00 0.00 H new ATOM 0 HA LYS A 15 5.763 5.944 6.126 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.673 7.839 7.031 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.236 8.254 5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.783 7.433 4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.412 7.792 6.386 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.872 10.037 5.636 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.031 9.646 4.149 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.878 9.470 5.592 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.802 10.217 6.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.605 11.861 5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.278 12.088 5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.383 11.364 4.167 1.00 0.00 H new ATOM 197 N GLU A 16 4.313 4.213 7.019 1.00 0.00 N ATOM 198 CA GLU A 16 3.473 3.236 7.691 1.00 0.00 C ATOM 199 C GLU A 16 2.013 3.693 7.676 1.00 0.00 C ATOM 200 O GLU A 16 1.541 4.304 8.633 1.00 0.00 O ATOM 201 CB GLU A 16 3.957 2.987 9.120 1.00 0.00 C ATOM 202 CG GLU A 16 4.973 1.845 9.165 1.00 0.00 C ATOM 203 CD GLU A 16 5.421 1.565 10.601 1.00 0.00 C ATOM 204 OE1 GLU A 16 5.828 2.493 11.316 1.00 0.00 O ATOM 205 OE2 GLU A 16 5.333 0.332 10.969 1.00 0.00 O ATOM 0 H GLU A 16 5.316 4.058 7.124 1.00 0.00 H new ATOM 0 HA GLU A 16 3.543 2.292 7.151 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.409 3.896 9.518 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.107 2.747 9.759 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.533 0.945 8.736 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.839 2.099 8.553 1.00 0.00 H new ATOM 211 N GLY A 17 1.337 3.377 6.581 1.00 0.00 N ATOM 212 CA GLY A 17 -0.059 3.748 6.430 1.00 0.00 C ATOM 213 C GLY A 17 -0.543 3.490 5.002 1.00 0.00 C ATOM 214 O GLY A 17 -1.488 2.732 4.790 1.00 0.00 O ATOM 0 H GLY A 17 1.731 2.868 5.790 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.668 3.179 7.133 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.188 4.802 6.677 1.00 0.00 H new ATOM 218 N THR A 18 0.127 4.136 4.058 1.00 0.00 N ATOM 219 CA THR A 18 -0.223 3.987 2.657 1.00 0.00 C ATOM 220 C THR A 18 -1.535 3.211 2.514 1.00 0.00 C ATOM 221 O THR A 18 -2.375 3.235 3.411 1.00 0.00 O ATOM 222 CB THR A 18 0.955 3.323 1.943 1.00 0.00 C ATOM 223 OG1 THR A 18 1.709 2.729 2.995 1.00 0.00 O ATOM 224 CG2 THR A 18 1.917 4.343 1.327 1.00 0.00 C ATOM 0 H THR A 18 0.911 4.764 4.237 1.00 0.00 H new ATOM 0 HA THR A 18 -0.401 4.955 2.190 1.00 0.00 H new ATOM 0 HB THR A 18 0.579 2.660 1.164 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.577 2.433 2.649 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.735 3.819 0.833 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.383 4.953 0.598 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.319 4.984 2.112 1.00 0.00 H new ATOM 232 N ILE A 19 -1.668 2.541 1.378 1.00 0.00 N ATOM 233 CA ILE A 19 -2.862 1.759 1.106 1.00 0.00 C ATOM 234 C ILE A 19 -2.713 1.061 -0.246 1.00 0.00 C ATOM 235 O ILE A 19 -2.919 1.676 -1.292 1.00 0.00 O ATOM 236 CB ILE A 19 -4.112 2.636 1.211 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.186 2.181 0.222 1.00 0.00 C ATOM 238 CG2 ILE A 19 -3.761 4.115 1.036 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.100 3.343 -0.168 1.00 0.00 C ATOM 0 H ILE A 19 -0.969 2.524 0.636 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.984 0.978 1.856 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.527 2.520 2.212 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.713 1.770 -0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.778 1.381 0.666 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.667 4.716 1.115 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.057 4.416 1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.308 4.268 0.056 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.855 2.992 -0.872 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.590 3.736 0.723 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.508 4.131 -0.634 1.00 0.00 H new ATOM 250 N CYS A 20 -2.356 -0.213 -0.184 1.00 0.00 N ATOM 251 CA CYS A 20 -2.177 -1.001 -1.391 1.00 0.00 C ATOM 252 C CYS A 20 -2.597 -0.147 -2.589 1.00 0.00 C ATOM 253 O CYS A 20 -1.762 0.506 -3.213 1.00 0.00 O ATOM 254 CB CYS A 20 -2.955 -2.317 -1.327 1.00 0.00 C ATOM 255 SG CYS A 20 -3.554 -2.932 -2.944 1.00 0.00 S ATOM 0 H CYS A 20 -2.186 -0.720 0.685 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.128 -1.279 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.318 -3.078 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.810 -2.186 -0.664 1.00 0.00 H new ATOM 259 N LYS A 21 -3.890 -0.179 -2.874 1.00 0.00 N ATOM 260 CA LYS A 21 -4.430 0.583 -3.986 1.00 0.00 C ATOM 261 C LYS A 21 -5.923 0.830 -3.752 1.00 0.00 C ATOM 262 O LYS A 21 -6.759 0.020 -4.150 1.00 0.00 O ATOM 263 CB LYS A 21 -4.122 -0.112 -5.314 1.00 0.00 C ATOM 264 CG LYS A 21 -2.643 0.032 -5.678 1.00 0.00 C ATOM 265 CD LYS A 21 -2.461 0.154 -7.192 1.00 0.00 C ATOM 266 CE LYS A 21 -1.487 -0.904 -7.713 1.00 0.00 C ATOM 267 NZ LYS A 21 -2.027 -1.553 -8.928 1.00 0.00 N ATOM 0 H LYS A 21 -4.580 -0.721 -2.354 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.950 1.560 -4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.382 -1.168 -5.245 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.738 0.317 -6.104 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.228 0.912 -5.186 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.088 -0.831 -5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.425 0.042 -7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.089 1.149 -7.438 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.525 -0.442 -7.937 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.309 -1.654 -6.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.353 -2.268 -9.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.934 -2.010 -8.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.174 -0.837 -9.668 1.00 0.00 H new ATOM 276 N ARG A 22 -6.211 1.951 -3.109 1.00 0.00 N ATOM 277 CA ARG A 22 -7.587 2.314 -2.818 1.00 0.00 C ATOM 278 C ARG A 22 -8.497 1.927 -3.986 1.00 0.00 C ATOM 279 O ARG A 22 -8.713 2.724 -4.898 1.00 0.00 O ATOM 280 CB ARG A 22 -7.717 3.816 -2.555 1.00 0.00 C ATOM 281 CG ARG A 22 -9.113 4.319 -2.929 1.00 0.00 C ATOM 282 CD ARG A 22 -10.112 4.051 -1.802 1.00 0.00 C ATOM 283 NE ARG A 22 -9.578 4.560 -0.519 1.00 0.00 N ATOM 284 CZ ARG A 22 -9.997 5.696 0.078 1.00 0.00 C ATOM 285 NH1 ARG A 22 -10.961 6.453 -0.489 1.00 0.00 N ATOM 286 NH2 ARG A 22 -9.449 6.057 1.224 1.00 0.00 N ATOM 0 H ARG A 22 -5.515 2.620 -2.781 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.890 1.772 -1.922 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.522 4.023 -1.503 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.965 4.356 -3.131 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.074 5.388 -3.139 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.448 3.827 -3.842 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.063 4.533 -2.026 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.307 2.981 -1.725 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.848 4.018 -0.057 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.378 6.168 -1.375 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.272 7.310 -0.031 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.721 5.480 1.645 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.754 6.912 1.688 1.00 0.00 H new ATOM 296 N ALA A 23 -9.004 0.705 -3.919 1.00 0.00 N ATOM 297 CA ALA A 23 -9.884 0.203 -4.960 1.00 0.00 C ATOM 298 C ALA A 23 -11.267 0.841 -4.805 1.00 0.00 C ATOM 299 O ALA A 23 -11.978 1.037 -5.788 1.00 0.00 O ATOM 300 CB ALA A 23 -9.936 -1.325 -4.893 1.00 0.00 C ATOM 0 H ALA A 23 -8.822 0.048 -3.160 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.505 0.473 -5.946 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.596 -1.701 -5.674 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.934 -1.730 -5.038 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.314 -1.634 -3.918 1.00 0.00 H new ATOM 306 N ARG A 24 -11.605 1.147 -3.561 1.00 0.00 N ATOM 307 CA ARG A 24 -12.889 1.758 -3.263 1.00 0.00 C ATOM 308 C ARG A 24 -13.297 2.710 -4.390 1.00 0.00 C ATOM 309 O ARG A 24 -14.365 2.557 -4.980 1.00 0.00 O ATOM 310 CB ARG A 24 -12.838 2.532 -1.945 1.00 0.00 C ATOM 311 CG ARG A 24 -14.006 2.142 -1.035 1.00 0.00 C ATOM 312 CD ARG A 24 -13.840 2.749 0.360 1.00 0.00 C ATOM 313 NE ARG A 24 -12.507 2.407 0.905 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.045 2.837 2.098 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.805 3.631 2.882 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.837 2.470 2.487 1.00 0.00 N ATOM 0 H ARG A 24 -11.012 0.983 -2.748 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.624 0.958 -3.173 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.894 2.332 -1.438 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.871 3.603 -2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.944 2.482 -1.474 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.065 1.056 -0.959 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.955 3.832 0.311 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.620 2.376 1.023 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.900 1.809 0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.736 3.911 2.574 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.448 3.951 3.782 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.269 1.871 1.889 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.473 2.786 3.386 1.00 0.00 H new ATOM 326 N GLY A 25 -12.424 3.671 -4.655 1.00 0.00 N ATOM 327 CA GLY A 25 -12.681 4.648 -5.700 1.00 0.00 C ATOM 328 C GLY A 25 -11.415 4.926 -6.512 1.00 0.00 C ATOM 329 O GLY A 25 -11.480 5.105 -7.728 1.00 0.00 O ATOM 0 H GLY A 25 -11.538 3.794 -4.164 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -13.468 4.282 -6.360 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.043 5.575 -5.255 1.00 0.00 H new ATOM 333 N ASP A 26 -10.292 4.953 -5.808 1.00 0.00 N ATOM 334 CA ASP A 26 -9.013 5.206 -6.450 1.00 0.00 C ATOM 335 C ASP A 26 -7.884 4.878 -5.472 1.00 0.00 C ATOM 336 O ASP A 26 -7.724 5.549 -4.454 1.00 0.00 O ATOM 337 CB ASP A 26 -8.879 6.677 -6.850 1.00 0.00 C ATOM 338 CG ASP A 26 -8.876 6.939 -8.358 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.518 6.062 -9.157 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.266 8.118 -8.706 1.00 0.00 O ATOM 0 H ASP A 26 -10.242 4.804 -4.800 1.00 0.00 H new ATOM 0 HA ASP A 26 -8.954 4.583 -7.342 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.700 7.236 -6.401 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.955 7.071 -6.426 1.00 0.00 H new ATOM 345 N ASP A 27 -7.129 3.843 -5.815 1.00 0.00 N ATOM 346 CA ASP A 27 -6.018 3.418 -4.980 1.00 0.00 C ATOM 347 C ASP A 27 -5.312 4.650 -4.410 1.00 0.00 C ATOM 348 O ASP A 27 -5.309 5.710 -5.033 1.00 0.00 O ATOM 349 CB ASP A 27 -4.995 2.619 -5.790 1.00 0.00 C ATOM 350 CG ASP A 27 -3.975 3.463 -6.556 1.00 0.00 C ATOM 351 OD1 ASP A 27 -4.294 4.064 -7.594 1.00 0.00 O ATOM 352 OD2 ASP A 27 -2.794 3.494 -6.040 1.00 0.00 O ATOM 0 H ASP A 27 -7.265 3.287 -6.659 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.417 2.791 -4.183 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.459 1.953 -5.114 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.529 1.988 -6.501 1.00 0.00 H new ATOM 357 N MET A 28 -4.733 4.468 -3.233 1.00 0.00 N ATOM 358 CA MET A 28 -4.026 5.552 -2.571 1.00 0.00 C ATOM 359 C MET A 28 -2.513 5.335 -2.630 1.00 0.00 C ATOM 360 O MET A 28 -1.801 6.081 -3.301 1.00 0.00 O ATOM 361 CB MET A 28 -4.474 5.638 -1.111 1.00 0.00 C ATOM 362 CG MET A 28 -5.955 6.010 -1.012 1.00 0.00 C ATOM 363 SD MET A 28 -6.202 7.687 -1.572 1.00 0.00 S ATOM 364 CE MET A 28 -6.469 8.500 -0.006 1.00 0.00 C ATOM 0 H MET A 28 -4.739 3.586 -2.720 1.00 0.00 H new ATOM 0 HA MET A 28 -4.261 6.483 -3.087 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.302 4.682 -0.617 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.873 6.380 -0.586 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.552 5.325 -1.615 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.296 5.908 0.018 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.641 9.563 -0.173 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.339 8.065 0.486 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.591 8.369 0.626 1.00 0.00 H new ATOM 372 N ASP A 29 -2.066 4.310 -1.918 1.00 0.00 N ATOM 373 CA ASP A 29 -0.650 3.986 -1.881 1.00 0.00 C ATOM 374 C ASP A 29 -0.476 2.533 -1.437 1.00 0.00 C ATOM 375 O ASP A 29 -1.332 1.691 -1.707 1.00 0.00 O ATOM 376 CB ASP A 29 0.092 4.877 -0.882 1.00 0.00 C ATOM 377 CG ASP A 29 -0.443 6.305 -0.768 1.00 0.00 C ATOM 378 OD1 ASP A 29 -0.406 7.081 -1.734 1.00 0.00 O ATOM 379 OD2 ASP A 29 -0.920 6.618 0.390 1.00 0.00 O ATOM 0 H ASP A 29 -2.659 3.694 -1.363 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.241 4.144 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 29 0.048 4.409 0.101 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.143 4.921 -1.168 1.00 0.00 H new ATOM 384 N ASP A 30 0.637 2.281 -0.765 1.00 0.00 N ATOM 385 CA ASP A 30 0.935 0.944 -0.281 1.00 0.00 C ATOM 386 C ASP A 30 1.601 1.039 1.092 1.00 0.00 C ATOM 387 O ASP A 30 2.722 1.532 1.209 1.00 0.00 O ATOM 388 CB ASP A 30 1.897 0.219 -1.225 1.00 0.00 C ATOM 389 CG ASP A 30 1.469 0.198 -2.694 1.00 0.00 C ATOM 390 OD1 ASP A 30 1.533 -0.844 -3.364 1.00 0.00 O ATOM 391 OD2 ASP A 30 1.049 1.327 -3.155 1.00 0.00 O ATOM 0 H ASP A 30 1.345 2.981 -0.544 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.002 0.389 -0.224 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.877 0.692 -1.154 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.014 -0.809 -0.881 1.00 0.00 H new ATOM 396 N TYR A 31 0.884 0.558 2.097 1.00 0.00 N ATOM 397 CA TYR A 31 1.392 0.582 3.458 1.00 0.00 C ATOM 398 C TYR A 31 1.921 -0.793 3.871 1.00 0.00 C ATOM 399 O TYR A 31 1.169 -1.766 3.907 1.00 0.00 O ATOM 400 CB TYR A 31 0.201 0.945 4.347 1.00 0.00 C ATOM 401 CG TYR A 31 -0.177 -0.141 5.355 1.00 0.00 C ATOM 402 CD1 TYR A 31 0.574 -0.313 6.501 1.00 0.00 C ATOM 403 CD2 TYR A 31 -1.270 -0.952 5.119 1.00 0.00 C ATOM 404 CE1 TYR A 31 0.218 -1.336 7.449 1.00 0.00 C ATOM 405 CE2 TYR A 31 -1.626 -1.974 6.068 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.865 -2.116 7.186 1.00 0.00 C ATOM 407 OH TYR A 31 -1.201 -3.083 8.081 1.00 0.00 O ATOM 0 H TYR A 31 -0.045 0.149 1.996 1.00 0.00 H new ATOM 0 HA TYR A 31 2.213 1.293 3.548 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.431 1.863 4.887 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.661 1.155 3.714 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.429 0.320 6.686 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.857 -0.819 4.222 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.798 -1.481 8.349 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.479 -2.614 5.896 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.995 -3.561 7.763 1.00 0.00 H new ATOM 416 N CYS A 32 3.211 -0.831 4.171 1.00 0.00 N ATOM 417 CA CYS A 32 3.849 -2.070 4.580 1.00 0.00 C ATOM 418 C CYS A 32 2.909 -2.799 5.542 1.00 0.00 C ATOM 419 O CYS A 32 2.754 -2.392 6.692 1.00 0.00 O ATOM 420 CB CYS A 32 5.223 -1.820 5.204 1.00 0.00 C ATOM 421 SG CYS A 32 5.199 -0.821 6.737 1.00 0.00 S ATOM 0 H CYS A 32 3.832 -0.022 4.139 1.00 0.00 H new ATOM 0 HA CYS A 32 4.029 -2.695 3.706 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.688 -2.781 5.421 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.854 -1.319 4.470 1.00 0.00 H new ATOM 425 N ASN A 33 2.305 -3.865 5.035 1.00 0.00 N ATOM 426 CA ASN A 33 1.385 -4.655 5.835 1.00 0.00 C ATOM 427 C ASN A 33 2.130 -5.852 6.428 1.00 0.00 C ATOM 428 O ASN A 33 1.523 -6.880 6.726 1.00 0.00 O ATOM 429 CB ASN A 33 0.233 -5.189 4.982 1.00 0.00 C ATOM 430 CG ASN A 33 0.754 -5.814 3.686 1.00 0.00 C ATOM 431 OD1 ASN A 33 1.823 -6.402 3.636 1.00 0.00 O ATOM 432 ND2 ASN A 33 -0.057 -5.656 2.645 1.00 0.00 N ATOM 0 H ASN A 33 2.435 -4.199 4.080 1.00 0.00 H new ATOM 0 HA ASN A 33 0.985 -4.014 6.621 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.329 -5.932 5.548 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.457 -4.378 4.747 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.201 -6.038 1.735 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.937 -5.153 2.756 1.00 0.00 H new ATOM 438 N GLY A 34 3.434 -5.680 6.582 1.00 0.00 N ATOM 439 CA GLY A 34 4.269 -6.734 7.133 1.00 0.00 C ATOM 440 C GLY A 34 4.304 -7.949 6.204 1.00 0.00 C ATOM 441 O GLY A 34 4.732 -9.030 6.606 1.00 0.00 O ATOM 0 H GLY A 34 3.934 -4.826 6.335 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.281 -6.359 7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.889 -7.030 8.111 1.00 0.00 H new ATOM 445 N LYS A 35 3.847 -7.731 4.980 1.00 0.00 N ATOM 446 CA LYS A 35 3.822 -8.794 3.990 1.00 0.00 C ATOM 447 C LYS A 35 4.627 -8.362 2.763 1.00 0.00 C ATOM 448 O LYS A 35 5.471 -9.112 2.276 1.00 0.00 O ATOM 449 CB LYS A 35 2.380 -9.193 3.671 1.00 0.00 C ATOM 450 CG LYS A 35 2.199 -10.711 3.749 1.00 0.00 C ATOM 451 CD LYS A 35 0.770 -11.114 3.384 1.00 0.00 C ATOM 452 CE LYS A 35 0.711 -11.714 1.978 1.00 0.00 C ATOM 453 NZ LYS A 35 1.367 -13.042 1.954 1.00 0.00 N ATOM 0 H LYS A 35 3.491 -6.834 4.651 1.00 0.00 H new ATOM 0 HA LYS A 35 4.298 -9.692 4.383 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.701 -8.706 4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.114 -8.843 2.674 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.902 -11.199 3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.432 -11.057 4.756 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.397 -11.838 4.108 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.117 -10.243 3.439 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.327 -11.809 1.660 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.202 -11.046 1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.000 -13.596 1.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.394 -12.920 1.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.167 -13.544 2.843 1.00 0.00 H new ATOM 462 N THR A 36 4.336 -7.156 2.298 1.00 0.00 N ATOM 463 CA THR A 36 5.023 -6.616 1.137 1.00 0.00 C ATOM 464 C THR A 36 4.601 -5.166 0.896 1.00 0.00 C ATOM 465 O THR A 36 3.572 -4.721 1.403 1.00 0.00 O ATOM 466 CB THR A 36 4.740 -7.538 -0.051 1.00 0.00 C ATOM 467 OG1 THR A 36 5.980 -7.596 -0.749 1.00 0.00 O ATOM 468 CG2 THR A 36 3.773 -6.912 -1.060 1.00 0.00 C ATOM 0 H THR A 36 3.634 -6.538 2.704 1.00 0.00 H new ATOM 0 HA THR A 36 6.101 -6.586 1.293 1.00 0.00 H new ATOM 0 HB THR A 36 4.328 -8.480 0.311 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.887 -8.175 -1.534 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.606 -7.607 -1.883 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.824 -6.696 -0.569 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.200 -5.987 -1.447 1.00 0.00 H new ATOM 476 N CYS A 37 5.417 -4.467 0.120 1.00 0.00 N ATOM 477 CA CYS A 37 5.141 -3.077 -0.196 1.00 0.00 C ATOM 478 C CYS A 37 4.500 -3.016 -1.584 1.00 0.00 C ATOM 479 O CYS A 37 5.008 -2.339 -2.477 1.00 0.00 O ATOM 480 CB CYS A 37 6.404 -2.216 -0.113 1.00 0.00 C ATOM 481 SG CYS A 37 7.392 -2.153 -1.651 1.00 0.00 S ATOM 0 H CYS A 37 6.270 -4.838 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 37 4.450 -2.666 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.117 -1.200 0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.034 -2.596 0.691 1.00 0.00 H new ATOM 485 N ASP A 38 3.395 -3.733 -1.723 1.00 0.00 N ATOM 486 CA ASP A 38 2.680 -3.770 -2.986 1.00 0.00 C ATOM 487 C ASP A 38 1.191 -4.002 -2.718 1.00 0.00 C ATOM 488 O ASP A 38 0.798 -5.077 -2.271 1.00 0.00 O ATOM 489 CB ASP A 38 3.185 -4.911 -3.872 1.00 0.00 C ATOM 490 CG ASP A 38 4.634 -4.773 -4.342 1.00 0.00 C ATOM 491 OD1 ASP A 38 5.056 -3.702 -4.802 1.00 0.00 O ATOM 492 OD2 ASP A 38 5.351 -5.838 -4.219 1.00 0.00 O ATOM 0 H ASP A 38 2.977 -4.294 -0.980 1.00 0.00 H new ATOM 0 HA ASP A 38 2.844 -2.820 -3.494 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.084 -5.848 -3.324 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.540 -4.983 -4.748 1.00 0.00 H new ATOM 497 N CYS A 39 0.405 -2.975 -3.006 1.00 0.00 N ATOM 498 CA CYS A 39 -1.032 -3.053 -2.802 1.00 0.00 C ATOM 499 C CYS A 39 -1.289 -3.692 -1.436 1.00 0.00 C ATOM 500 O CYS A 39 -2.136 -4.576 -1.309 1.00 0.00 O ATOM 501 CB CYS A 39 -1.723 -3.822 -3.929 1.00 0.00 C ATOM 502 SG CYS A 39 -3.415 -4.398 -3.542 1.00 0.00 S ATOM 0 H CYS A 39 0.736 -2.085 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 39 -1.459 -2.050 -2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.765 -3.184 -4.812 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.111 -4.686 -4.188 1.00 0.00 H new ATOM 506 N PRO A 40 -0.522 -3.209 -0.421 1.00 0.00 N ATOM 507 CA PRO A 40 -0.658 -3.724 0.930 1.00 0.00 C ATOM 508 C PRO A 40 -1.931 -3.193 1.593 1.00 0.00 C ATOM 509 O PRO A 40 -2.713 -3.963 2.150 1.00 0.00 O ATOM 510 CB PRO A 40 0.610 -3.289 1.647 1.00 0.00 C ATOM 511 CG PRO A 40 1.192 -2.159 0.814 1.00 0.00 C ATOM 512 CD PRO A 40 0.492 -2.164 -0.534 1.00 0.00 C ATOM 0 HA PRO A 40 -0.763 -4.809 0.958 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.390 -2.954 2.661 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.315 -4.116 1.730 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.048 -1.202 1.315 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.266 -2.293 0.687 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.040 -1.196 -0.749 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.191 -2.376 -1.343 1.00 0.00 H new ATOM 517 N ARG A 41 -2.098 -1.881 1.513 1.00 0.00 N ATOM 518 CA ARG A 41 -3.263 -1.239 2.098 1.00 0.00 C ATOM 519 C ARG A 41 -4.274 -0.876 1.008 1.00 0.00 C ATOM 520 O ARG A 41 -3.894 -0.408 -0.064 1.00 0.00 O ATOM 521 CB ARG A 41 -2.868 0.029 2.859 1.00 0.00 C ATOM 522 CG ARG A 41 -4.088 0.673 3.520 1.00 0.00 C ATOM 523 CD ARG A 41 -4.344 0.073 4.905 1.00 0.00 C ATOM 524 NE ARG A 41 -4.719 1.140 5.857 1.00 0.00 N ATOM 525 CZ ARG A 41 -5.982 1.582 6.039 1.00 0.00 C ATOM 526 NH1 ARG A 41 -7.002 1.052 5.332 1.00 0.00 N ATOM 527 NH2 ARG A 41 -6.204 2.540 6.919 1.00 0.00 N ATOM 0 H ARG A 41 -1.447 -1.246 1.052 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.714 -1.944 2.796 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.125 -0.215 3.618 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.404 0.739 2.174 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.932 1.748 3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.966 0.529 2.890 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.139 -0.670 4.847 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -3.451 -0.443 5.258 1.00 0.00 H new ATOM 0 HE ARG A 41 -3.978 1.569 6.411 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.822 0.312 4.654 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.953 1.392 5.476 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.428 2.935 7.449 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.152 2.885 7.069 1.00 0.00 H new ATOM 537 N ASN A 42 -5.540 -1.108 1.319 1.00 0.00 N ATOM 538 CA ASN A 42 -6.609 -0.812 0.380 1.00 0.00 C ATOM 539 C ASN A 42 -7.780 -1.765 0.628 1.00 0.00 C ATOM 540 O ASN A 42 -8.154 -2.537 -0.253 1.00 0.00 O ATOM 541 CB ASN A 42 -6.141 -1.004 -1.064 1.00 0.00 C ATOM 542 CG ASN A 42 -5.411 -2.339 -1.231 1.00 0.00 C ATOM 543 OD1 ASN A 42 -5.064 -2.913 -0.083 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.178 -2.815 -2.329 1.00 0.00 N flip ATOM 0 H ASN A 42 -5.850 -1.498 2.209 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.910 0.225 0.528 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.999 -0.968 -1.736 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.479 -0.186 -1.347 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.472 -2.322 -3.172 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.689 -3.707 -2.405 1.00 0.00 H new ATOM 550 N PRO A 43 -8.340 -1.678 1.864 1.00 0.00 N ATOM 551 CA PRO A 43 -9.460 -2.522 2.240 1.00 0.00 C ATOM 552 C PRO A 43 -10.754 -2.041 1.581 1.00 0.00 C ATOM 553 O PRO A 43 -11.809 -2.025 2.214 1.00 0.00 O ATOM 554 CB PRO A 43 -9.508 -2.461 3.757 1.00 0.00 C ATOM 555 CG PRO A 43 -8.713 -1.226 4.150 1.00 0.00 C ATOM 556 CD PRO A 43 -7.922 -0.774 2.933 1.00 0.00 C ATOM 0 HA PRO A 43 -9.343 -3.551 1.900 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -10.536 -2.393 4.113 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.077 -3.360 4.198 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.381 -0.433 4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.042 -1.452 4.979 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -8.140 0.264 2.682 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.849 -0.840 3.111 1.00 0.00 H new ATOM 561 N HIS A 44 -10.632 -1.659 0.318 1.00 0.00 N ATOM 562 CA HIS A 44 -11.779 -1.180 -0.433 1.00 0.00 C ATOM 563 C HIS A 44 -12.367 -2.324 -1.260 1.00 0.00 C ATOM 564 O HIS A 44 -12.620 -3.408 -0.736 1.00 0.00 O ATOM 565 CB HIS A 44 -11.402 0.035 -1.284 1.00 0.00 C ATOM 566 CG HIS A 44 -10.091 0.676 -0.893 1.00 0.00 C ATOM 567 ND1 HIS A 44 -9.461 0.419 0.312 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.300 1.565 -1.558 1.00 0.00 C ATOM 569 CE1 HIS A 44 -8.343 1.126 0.359 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.245 1.838 -0.801 1.00 0.00 N ATOM 0 H HIS A 44 -9.756 -1.672 -0.204 1.00 0.00 H new ATOM 0 HA HIS A 44 -12.553 -0.842 0.256 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.349 -0.269 -2.329 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -12.195 0.779 -1.209 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -9.801 -0.209 1.041 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.499 1.978 -2.536 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.633 1.137 1.173 1.00 0.00 H new ATOM 577 N LYS A 45 -12.567 -2.045 -2.540 1.00 0.00 N ATOM 578 CA LYS A 45 -13.121 -3.038 -3.445 1.00 0.00 C ATOM 579 C LYS A 45 -12.683 -4.433 -2.993 1.00 0.00 C ATOM 580 O LYS A 45 -13.347 -5.059 -2.168 1.00 0.00 O ATOM 581 CB LYS A 45 -12.743 -2.713 -4.892 1.00 0.00 C ATOM 582 CG LYS A 45 -13.349 -1.379 -5.330 1.00 0.00 C ATOM 583 CD LYS A 45 -14.718 -1.584 -5.982 1.00 0.00 C ATOM 584 CE LYS A 45 -14.636 -1.398 -7.499 1.00 0.00 C ATOM 585 NZ LYS A 45 -15.733 -0.525 -7.973 1.00 0.00 N ATOM 0 H LYS A 45 -12.355 -1.145 -2.972 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.210 -3.019 -3.412 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.658 -2.673 -4.988 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.092 -3.509 -5.550 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.449 -0.720 -4.467 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.678 -0.885 -6.033 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.087 -2.584 -5.754 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.434 -0.877 -5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.674 -0.961 -7.766 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.695 -2.367 -7.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.663 -0.409 -9.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.648 -0.957 -7.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -15.659 0.405 -7.514 1.00 0.00 H new ATOM 594 N GLY A 46 -11.569 -4.880 -3.555 1.00 0.00 N ATOM 595 CA GLY A 46 -11.036 -6.189 -3.220 1.00 0.00 C ATOM 596 C GLY A 46 -9.529 -6.117 -2.962 1.00 0.00 C ATOM 597 O GLY A 46 -8.823 -7.114 -3.106 1.00 0.00 O ATOM 0 H GLY A 46 -11.021 -4.359 -4.240 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.542 -6.576 -2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.237 -6.886 -4.033 1.00 0.00 H new ATOM 601 N PRO A 47 -9.069 -4.897 -2.575 1.00 0.00 N ATOM 602 CA PRO A 47 -7.659 -4.682 -2.296 1.00 0.00 C ATOM 603 C PRO A 47 -7.268 -5.294 -0.949 1.00 0.00 C ATOM 604 O PRO A 47 -7.980 -6.148 -0.421 1.00 0.00 O ATOM 605 CB PRO A 47 -7.475 -3.174 -2.338 1.00 0.00 C ATOM 606 CG PRO A 47 -8.865 -2.580 -2.179 1.00 0.00 C ATOM 607 CD PRO A 47 -9.877 -3.694 -2.395 1.00 0.00 C ATOM 0 HA PRO A 47 -7.007 -5.170 -3.021 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.813 -2.839 -1.539 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.022 -2.862 -3.279 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.983 -2.145 -1.187 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.022 -1.777 -2.900 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.548 -3.791 -1.541 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.499 -3.500 -3.269 1.00 0.00 H new ATOM 612 N ALA A 48 -6.138 -4.836 -0.433 1.00 0.00 N ATOM 613 CA ALA A 48 -5.643 -5.327 0.841 1.00 0.00 C ATOM 614 C ALA A 48 -4.605 -6.423 0.592 1.00 0.00 C ATOM 615 O ALA A 48 -4.901 -7.428 -0.050 1.00 0.00 O ATOM 616 CB ALA A 48 -6.818 -5.819 1.689 1.00 0.00 C ATOM 0 H ALA A 48 -5.550 -4.129 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.152 -4.528 1.396 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.447 -6.188 2.645 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.512 -4.996 1.862 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.333 -6.624 1.165 1.00 0.00 H new ATOM 622 N THR A 49 -3.409 -6.190 1.114 1.00 0.00 N ATOM 623 CA THR A 49 -2.325 -7.144 0.956 1.00 0.00 C ATOM 624 C THR A 49 -1.589 -7.340 2.284 1.00 0.00 C ATOM 625 O THR A 49 -1.092 -8.429 2.567 1.00 0.00 O ATOM 626 CB THR A 49 -1.419 -6.649 -0.173 1.00 0.00 C ATOM 627 OG1 THR A 49 -2.025 -7.165 -1.356 1.00 0.00 O ATOM 628 CG2 THR A 49 -0.038 -7.304 -0.145 1.00 0.00 C ATOM 0 H THR A 49 -3.167 -5.354 1.647 1.00 0.00 H new ATOM 0 HA THR A 49 -2.703 -8.129 0.681 1.00 0.00 H new ATOM 0 HB THR A 49 -1.308 -5.567 -0.102 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.359 -6.423 -1.903 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.565 -6.918 -0.967 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.453 -7.079 0.802 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.145 -8.384 -0.250 1.00 0.00 H new