USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 471 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 26 LYS NZ :NH3+ 139:sc= -2.05! (180deg=-4.31!) USER MOD Set 1.2: A 52 TYR OH : rot 117:sc= -1.3! USER MOD Set 1.3: A 54 LYS NZ :NH3+ -175:sc= -0.339 (180deg=-1.01) USER MOD Single : A 1 MET CE :methyl -160:sc= -13.1! (180deg=-13.4!) USER MOD Single : A 1 MET N :NH3+ 156:sc= 0.0109 (180deg=0) USER MOD Single : A 4 TYR OH : rot -38:sc= -2.11! USER MOD Single : A 9 SER OG : rot -38:sc= 1.14 USER MOD Single : A 12 HIS : no HD1:sc=-0.00723 X(o=-0.0072,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -95:sc= 0.724 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -7.6! C(o=-7.6!,f=-16!) USER MOD Single : A 30 LYS NZ :NH3+ -136:sc= -0.32 (180deg=-0.792) USER MOD Single : A 32 SER OG : rot -19:sc= 0.129 USER MOD Single : A 33 ASN : amide:sc= -3.95! K(o=-4!,f=-1.1) USER MOD Single : A 41 LYS NZ :NH3+ -166:sc= 0.187 (180deg=0.125) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.367! USER MOD Single : A 50 ASN : amide:sc= -20.6! C(o=-21!,f=-29!) USER MOD Single : A 53 ASN : amide:sc= -26! C(o=-26!,f=-22!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.345 USER MOD Single : A 59 ASN : amide:sc= -11.2! K(o=-11!,f=0.04) USER MOD Single : A 62 ASN : amide:sc= -3.86! C(o=-3.9!,f=-11!) USER MOD Single : A 63 THR OG1 : rot 69:sc= 0.858 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.656 14.737 -10.193 1.00 0.00 N ATOM 2 CA MET A 1 -9.766 13.402 -10.838 1.00 0.00 C ATOM 3 C MET A 1 -10.593 12.444 -9.988 1.00 0.00 C ATOM 4 O MET A 1 -10.951 12.756 -8.852 1.00 0.00 O ATOM 5 CB MET A 1 -8.356 12.843 -11.043 1.00 0.00 C ATOM 6 CG MET A 1 -8.204 11.398 -10.596 1.00 0.00 C ATOM 7 SD MET A 1 -8.253 11.217 -8.802 1.00 0.00 S ATOM 8 CE MET A 1 -6.653 10.473 -8.496 1.00 0.00 C ATOM 0 H1 MET A 1 -8.804 15.221 -10.541 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.496 15.305 -10.425 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.591 14.620 -9.162 1.00 0.00 H new ATOM 0 HA MET A 1 -10.272 13.509 -11.797 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.094 12.918 -12.099 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.646 13.461 -10.494 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.999 10.799 -11.040 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.260 11.003 -10.972 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.661 9.980 -7.524 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.438 9.739 -9.273 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.885 11.246 -8.505 1.00 0.00 H new ATOM 20 N GLU A 2 -10.893 11.275 -10.545 1.00 0.00 N ATOM 21 CA GLU A 2 -11.677 10.270 -9.838 1.00 0.00 C ATOM 22 C GLU A 2 -10.987 8.910 -9.888 1.00 0.00 C ATOM 23 O GLU A 2 -10.413 8.531 -10.910 1.00 0.00 O ATOM 24 CB GLU A 2 -13.079 10.169 -10.438 1.00 0.00 C ATOM 25 CG GLU A 2 -14.176 10.653 -9.504 1.00 0.00 C ATOM 26 CD GLU A 2 -15.295 11.367 -10.236 1.00 0.00 C ATOM 27 OE1 GLU A 2 -15.828 10.793 -11.209 1.00 0.00 O ATOM 28 OE2 GLU A 2 -15.638 12.500 -9.838 1.00 0.00 O ATOM 0 H GLU A 2 -10.605 11.001 -11.484 1.00 0.00 H new ATOM 0 HA GLU A 2 -11.760 10.577 -8.795 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.114 10.751 -11.359 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.275 9.132 -10.709 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.587 9.802 -8.962 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.745 11.326 -8.762 1.00 0.00 H new ATOM 35 N CYS A 3 -11.048 8.181 -8.779 1.00 0.00 N ATOM 36 CA CYS A 3 -10.427 6.864 -8.695 1.00 0.00 C ATOM 37 C CYS A 3 -11.480 5.761 -8.688 1.00 0.00 C ATOM 38 O CYS A 3 -12.678 6.032 -8.611 1.00 0.00 O ATOM 39 CB CYS A 3 -9.563 6.763 -7.436 1.00 0.00 C ATOM 40 SG CYS A 3 -8.080 7.820 -7.467 1.00 0.00 S ATOM 0 H CYS A 3 -11.521 8.480 -7.926 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.797 6.734 -9.575 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.169 7.030 -6.570 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.255 5.726 -7.302 1.00 0.00 H new ATOM 45 N TYR A 4 -11.022 4.515 -8.767 1.00 0.00 N ATOM 46 CA TYR A 4 -11.921 3.366 -8.767 1.00 0.00 C ATOM 47 C TYR A 4 -11.684 2.499 -7.535 1.00 0.00 C ATOM 48 O TYR A 4 -10.736 1.715 -7.489 1.00 0.00 O ATOM 49 CB TYR A 4 -11.721 2.537 -10.037 1.00 0.00 C ATOM 50 CG TYR A 4 -13.008 2.237 -10.775 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.103 3.085 -10.676 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.124 1.103 -11.571 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.279 2.813 -11.350 1.00 0.00 C ATOM 54 CE2 TYR A 4 -14.297 0.824 -12.247 1.00 0.00 C ATOM 55 CZ TYR A 4 -15.371 1.682 -12.133 1.00 0.00 C ATOM 56 OH TYR A 4 -16.540 1.408 -12.804 1.00 0.00 O ATOM 0 H TYR A 4 -10.033 4.275 -8.832 1.00 0.00 H new ATOM 0 HA TYR A 4 -12.947 3.733 -8.742 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.045 3.070 -10.705 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.235 1.597 -9.774 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.035 3.971 -10.063 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.285 0.430 -11.663 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.121 3.483 -11.264 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.372 -0.061 -12.861 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.305 1.652 -12.242 1.00 0.00 H new ATOM 66 N ARG A 5 -12.551 2.645 -6.539 1.00 0.00 N ATOM 67 CA ARG A 5 -12.434 1.877 -5.305 1.00 0.00 C ATOM 68 C ARG A 5 -13.204 0.564 -5.406 1.00 0.00 C ATOM 69 O ARG A 5 -13.913 0.321 -6.382 1.00 0.00 O ATOM 70 CB ARG A 5 -12.952 2.695 -4.120 1.00 0.00 C ATOM 71 CG ARG A 5 -14.463 2.651 -3.966 1.00 0.00 C ATOM 72 CD ARG A 5 -14.972 3.823 -3.141 1.00 0.00 C ATOM 73 NE ARG A 5 -13.939 4.364 -2.264 1.00 0.00 N ATOM 74 CZ ARG A 5 -13.379 3.677 -1.274 1.00 0.00 C ATOM 75 NH1 ARG A 5 -13.754 2.427 -1.037 1.00 0.00 N ATOM 76 NH2 ARG A 5 -12.444 4.238 -0.519 1.00 0.00 N ATOM 0 H ARG A 5 -13.342 3.288 -6.562 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.380 1.648 -5.147 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.491 2.325 -3.204 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.637 3.732 -4.239 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.931 2.667 -4.950 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.754 1.715 -3.489 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.329 4.608 -3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.824 3.502 -2.542 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.629 5.323 -2.420 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.473 1.992 -1.615 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.323 1.901 -0.277 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.153 5.199 -0.698 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.016 3.708 0.240 1.00 0.00 H new ATOM 90 N CYS A 6 -13.057 -0.280 -4.390 1.00 0.00 N ATOM 91 CA CYS A 6 -13.736 -1.570 -4.363 1.00 0.00 C ATOM 92 C CYS A 6 -14.649 -1.681 -3.146 1.00 0.00 C ATOM 93 O CYS A 6 -14.179 -1.725 -2.008 1.00 0.00 O ATOM 94 CB CYS A 6 -12.713 -2.706 -4.351 1.00 0.00 C ATOM 95 SG CYS A 6 -13.311 -4.253 -5.105 1.00 0.00 S ATOM 0 H CYS A 6 -12.474 -0.094 -3.574 1.00 0.00 H new ATOM 0 HA CYS A 6 -14.348 -1.649 -5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.817 -2.379 -4.879 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.420 -2.906 -3.320 1.00 0.00 H new ATOM 100 N GLY A 7 -15.954 -1.727 -3.392 1.00 0.00 N ATOM 101 CA GLY A 7 -16.908 -1.835 -2.304 1.00 0.00 C ATOM 102 C GLY A 7 -16.841 -3.181 -1.610 1.00 0.00 C ATOM 103 O GLY A 7 -15.772 -3.783 -1.512 1.00 0.00 O ATOM 0 H GLY A 7 -16.368 -1.691 -4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.718 -1.045 -1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.915 -1.678 -2.690 1.00 0.00 H new ATOM 107 N VAL A 8 -17.985 -3.656 -1.130 1.00 0.00 N ATOM 108 CA VAL A 8 -18.050 -4.940 -0.444 1.00 0.00 C ATOM 109 C VAL A 8 -18.057 -6.093 -1.443 1.00 0.00 C ATOM 110 O VAL A 8 -17.411 -7.117 -1.229 1.00 0.00 O ATOM 111 CB VAL A 8 -19.301 -5.041 0.447 1.00 0.00 C ATOM 112 CG1 VAL A 8 -20.543 -4.621 -0.323 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.454 -6.452 0.994 1.00 0.00 C ATOM 0 H VAL A 8 -18.879 -3.171 -1.204 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.162 -5.009 0.184 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.179 -4.361 1.290 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.416 -4.700 0.324 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.432 -3.590 -0.659 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -20.673 -5.272 -1.188 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.344 -6.504 1.622 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -19.552 -7.154 0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -18.576 -6.710 1.587 1.00 0.00 H new ATOM 123 N SER A 9 -18.793 -5.915 -2.536 1.00 0.00 N ATOM 124 CA SER A 9 -18.884 -6.938 -3.570 1.00 0.00 C ATOM 125 C SER A 9 -18.712 -6.325 -4.956 1.00 0.00 C ATOM 126 O SER A 9 -19.127 -6.905 -5.960 1.00 0.00 O ATOM 127 CB SER A 9 -20.229 -7.661 -3.484 1.00 0.00 C ATOM 128 OG SER A 9 -20.332 -8.670 -4.473 1.00 0.00 O ATOM 0 H SER A 9 -19.334 -5.072 -2.728 1.00 0.00 H new ATOM 0 HA SER A 9 -18.081 -7.657 -3.407 1.00 0.00 H new ATOM 0 HB2 SER A 9 -20.344 -8.104 -2.495 1.00 0.00 H new ATOM 0 HB3 SER A 9 -21.040 -6.943 -3.608 1.00 0.00 H new ATOM 0 HG SER A 9 -19.920 -8.356 -5.305 1.00 0.00 H new ATOM 134 N GLY A 10 -18.097 -5.147 -5.004 1.00 0.00 N ATOM 135 CA GLY A 10 -17.880 -4.474 -6.271 1.00 0.00 C ATOM 136 C GLY A 10 -16.524 -3.799 -6.344 1.00 0.00 C ATOM 137 O GLY A 10 -15.981 -3.371 -5.326 1.00 0.00 O ATOM 0 H GLY A 10 -17.745 -4.647 -4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -17.967 -5.197 -7.082 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -18.662 -3.730 -6.422 1.00 0.00 H new ATOM 141 N CYS A 11 -15.977 -3.702 -7.551 1.00 0.00 N ATOM 142 CA CYS A 11 -14.677 -3.075 -7.753 1.00 0.00 C ATOM 143 C CYS A 11 -14.747 -2.013 -8.846 1.00 0.00 C ATOM 144 O CYS A 11 -13.722 -1.577 -9.368 1.00 0.00 O ATOM 145 CB CYS A 11 -13.631 -4.129 -8.121 1.00 0.00 C ATOM 146 SG CYS A 11 -12.319 -4.343 -6.874 1.00 0.00 S ATOM 0 H CYS A 11 -16.414 -4.050 -8.404 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.387 -2.592 -6.820 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.132 -5.085 -8.273 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.173 -3.854 -9.071 1.00 0.00 H new ATOM 151 N HIS A 12 -15.964 -1.600 -9.187 1.00 0.00 N ATOM 152 CA HIS A 12 -16.167 -0.590 -10.221 1.00 0.00 C ATOM 153 C HIS A 12 -16.824 0.660 -9.641 1.00 0.00 C ATOM 154 O HIS A 12 -17.824 1.147 -10.167 1.00 0.00 O ATOM 155 CB HIS A 12 -17.028 -1.154 -11.351 1.00 0.00 C ATOM 156 CG HIS A 12 -16.374 -2.274 -12.098 1.00 0.00 C ATOM 157 ND1 HIS A 12 -17.084 -3.249 -12.769 1.00 0.00 N ATOM 158 CD2 HIS A 12 -15.065 -2.574 -12.280 1.00 0.00 C ATOM 159 CE1 HIS A 12 -16.241 -4.098 -13.330 1.00 0.00 C ATOM 160 NE2 HIS A 12 -15.012 -3.710 -13.049 1.00 0.00 N ATOM 0 H HIS A 12 -16.824 -1.949 -8.763 1.00 0.00 H new ATOM 0 HA HIS A 12 -15.191 -0.313 -10.620 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -17.972 -1.507 -10.936 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -17.267 -0.352 -12.050 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -14.221 -2.022 -11.892 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -16.512 -4.962 -13.918 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -14.159 -4.179 -13.354 1.00 0.00 H new ATOM 169 N LEU A 13 -16.256 1.170 -8.553 1.00 0.00 N ATOM 170 CA LEU A 13 -16.784 2.355 -7.898 1.00 0.00 C ATOM 171 C LEU A 13 -15.983 3.597 -8.278 1.00 0.00 C ATOM 172 O LEU A 13 -14.769 3.646 -8.089 1.00 0.00 O ATOM 173 CB LEU A 13 -16.751 2.158 -6.385 1.00 0.00 C ATOM 174 CG LEU A 13 -17.514 0.936 -5.874 1.00 0.00 C ATOM 175 CD1 LEU A 13 -16.565 -0.231 -5.657 1.00 0.00 C ATOM 176 CD2 LEU A 13 -18.253 1.270 -4.587 1.00 0.00 C ATOM 0 H LEU A 13 -15.427 0.777 -8.107 1.00 0.00 H new ATOM 0 HA LEU A 13 -17.812 2.503 -8.228 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -15.711 2.077 -6.067 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.161 3.049 -5.909 1.00 0.00 H new ATOM 0 HG LEU A 13 -18.248 0.647 -6.627 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -17.125 -1.093 -5.293 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -16.080 -0.485 -6.599 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -15.809 0.047 -4.923 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -18.791 0.389 -4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -17.537 1.584 -3.827 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -18.961 2.077 -4.773 1.00 0.00 H new ATOM 188 N LYS A 14 -16.671 4.601 -8.811 1.00 0.00 N ATOM 189 CA LYS A 14 -16.027 5.841 -9.214 1.00 0.00 C ATOM 190 C LYS A 14 -16.222 6.920 -8.153 1.00 0.00 C ATOM 191 O LYS A 14 -17.323 7.443 -7.981 1.00 0.00 O ATOM 192 CB LYS A 14 -16.599 6.312 -10.548 1.00 0.00 C ATOM 193 CG LYS A 14 -16.912 7.796 -10.582 1.00 0.00 C ATOM 194 CD LYS A 14 -18.194 8.077 -11.349 1.00 0.00 C ATOM 195 CE LYS A 14 -18.158 7.462 -12.739 1.00 0.00 C ATOM 196 NZ LYS A 14 -19.502 7.456 -13.379 1.00 0.00 N ATOM 0 H LYS A 14 -17.678 4.578 -8.973 1.00 0.00 H new ATOM 0 HA LYS A 14 -14.958 5.657 -9.325 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -15.888 6.080 -11.341 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.509 5.752 -10.762 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.006 8.173 -9.563 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.084 8.333 -11.045 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.045 7.679 -10.796 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.342 9.154 -11.430 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.461 8.019 -13.364 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -17.782 6.441 -12.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -19.434 7.029 -14.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -20.162 6.903 -12.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -19.850 8.432 -13.464 1.00 0.00 H new ATOM 210 N ILE A 15 -15.148 7.249 -7.443 1.00 0.00 N ATOM 211 CA ILE A 15 -15.206 8.264 -6.398 1.00 0.00 C ATOM 212 C ILE A 15 -14.340 9.468 -6.749 1.00 0.00 C ATOM 213 O ILE A 15 -13.294 9.328 -7.382 1.00 0.00 O ATOM 214 CB ILE A 15 -14.752 7.700 -5.039 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.291 8.832 -4.119 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.640 6.681 -5.235 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.606 8.347 -2.859 1.00 0.00 C ATOM 0 H ILE A 15 -14.228 6.828 -7.572 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.247 8.578 -6.324 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.598 7.199 -4.569 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.608 9.480 -4.668 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.153 9.439 -3.843 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.329 6.291 -4.266 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -14.002 5.862 -5.857 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.791 7.159 -5.723 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.306 9.203 -2.255 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -14.294 7.723 -2.288 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.724 7.765 -3.125 1.00 0.00 H new ATOM 229 N THR A 16 -14.780 10.649 -6.331 1.00 0.00 N ATOM 230 CA THR A 16 -14.042 11.878 -6.599 1.00 0.00 C ATOM 231 C THR A 16 -13.056 12.172 -5.474 1.00 0.00 C ATOM 232 O THR A 16 -13.434 12.232 -4.304 1.00 0.00 O ATOM 233 CB THR A 16 -15.007 13.052 -6.768 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.117 12.677 -7.564 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.369 14.263 -7.413 1.00 0.00 C ATOM 0 H THR A 16 -15.644 10.782 -5.805 1.00 0.00 H new ATOM 0 HA THR A 16 -13.482 11.743 -7.525 1.00 0.00 H new ATOM 0 HB THR A 16 -15.317 13.319 -5.758 1.00 0.00 H new ATOM 0 HG1 THR A 16 -15.950 12.926 -8.497 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.108 15.059 -7.503 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.538 14.608 -6.798 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.001 13.996 -8.404 1.00 0.00 H new ATOM 243 N CYS A 17 -11.790 12.353 -5.834 1.00 0.00 N ATOM 244 CA CYS A 17 -10.750 12.637 -4.853 1.00 0.00 C ATOM 245 C CYS A 17 -10.545 14.141 -4.693 1.00 0.00 C ATOM 246 O CYS A 17 -10.691 14.903 -5.649 1.00 0.00 O ATOM 247 CB CYS A 17 -9.436 11.971 -5.266 1.00 0.00 C ATOM 248 SG CYS A 17 -9.650 10.482 -6.293 1.00 0.00 S ATOM 0 H CYS A 17 -11.460 12.308 -6.798 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.070 12.230 -3.894 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.831 12.694 -5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.878 11.704 -4.368 1.00 0.00 H new ATOM 253 N SER A 18 -10.208 14.560 -3.478 1.00 0.00 N ATOM 254 CA SER A 18 -9.984 15.973 -3.190 1.00 0.00 C ATOM 255 C SER A 18 -8.585 16.401 -3.616 1.00 0.00 C ATOM 256 O SER A 18 -7.825 15.611 -4.177 1.00 0.00 O ATOM 257 CB SER A 18 -10.182 16.248 -1.697 1.00 0.00 C ATOM 258 OG SER A 18 -11.231 17.176 -1.485 1.00 0.00 O ATOM 0 H SER A 18 -10.084 13.942 -2.676 1.00 0.00 H new ATOM 0 HA SER A 18 -10.710 16.553 -3.759 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.407 15.316 -1.179 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.257 16.636 -1.269 1.00 0.00 H new ATOM 0 HG SER A 18 -11.339 17.334 -0.524 1.00 0.00 H new ATOM 264 N ALA A 19 -8.252 17.659 -3.348 1.00 0.00 N ATOM 265 CA ALA A 19 -6.947 18.198 -3.703 1.00 0.00 C ATOM 266 C ALA A 19 -5.831 17.475 -2.957 1.00 0.00 C ATOM 267 O ALA A 19 -4.652 17.635 -3.275 1.00 0.00 O ATOM 268 CB ALA A 19 -6.897 19.689 -3.411 1.00 0.00 C ATOM 0 H ALA A 19 -8.870 18.325 -2.885 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.795 18.041 -4.771 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.916 20.080 -3.681 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.664 20.200 -3.993 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.075 19.858 -2.349 1.00 0.00 H new ATOM 274 N GLU A 20 -6.209 16.678 -1.962 1.00 0.00 N ATOM 275 CA GLU A 20 -5.242 15.931 -1.171 1.00 0.00 C ATOM 276 C GLU A 20 -4.815 14.656 -1.892 1.00 0.00 C ATOM 277 O GLU A 20 -3.624 14.377 -2.029 1.00 0.00 O ATOM 278 CB GLU A 20 -5.831 15.584 0.195 1.00 0.00 C ATOM 279 CG GLU A 20 -5.171 14.384 0.845 1.00 0.00 C ATOM 280 CD GLU A 20 -4.785 14.639 2.288 1.00 0.00 C ATOM 281 OE1 GLU A 20 -4.479 15.802 2.624 1.00 0.00 O ATOM 282 OE2 GLU A 20 -4.789 13.675 3.083 1.00 0.00 O ATOM 0 H GLU A 20 -7.180 16.534 -1.686 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.362 16.559 -1.032 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.733 16.446 0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.897 15.388 0.084 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.850 13.532 0.800 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.281 14.112 0.278 1.00 0.00 H new ATOM 289 N GLU A 21 -5.795 13.885 -2.351 1.00 0.00 N ATOM 290 CA GLU A 21 -5.520 12.639 -3.056 1.00 0.00 C ATOM 291 C GLU A 21 -5.686 12.814 -4.562 1.00 0.00 C ATOM 292 O GLU A 21 -6.804 12.820 -5.077 1.00 0.00 O ATOM 293 CB GLU A 21 -6.448 11.529 -2.556 1.00 0.00 C ATOM 294 CG GLU A 21 -7.187 11.884 -1.276 1.00 0.00 C ATOM 295 CD GLU A 21 -8.639 12.241 -1.523 1.00 0.00 C ATOM 296 OE1 GLU A 21 -9.448 11.315 -1.751 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.968 13.445 -1.490 1.00 0.00 O ATOM 0 H GLU A 21 -6.786 14.101 -2.247 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.486 12.359 -2.853 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.176 11.298 -3.334 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.862 10.625 -2.389 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.136 11.042 -0.586 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.687 12.723 -0.793 1.00 0.00 H new ATOM 304 N THR A 22 -4.566 12.953 -5.262 1.00 0.00 N ATOM 305 CA THR A 22 -4.585 13.125 -6.710 1.00 0.00 C ATOM 306 C THR A 22 -4.092 11.862 -7.409 1.00 0.00 C ATOM 307 O THR A 22 -3.975 11.822 -8.634 1.00 0.00 O ATOM 308 CB THR A 22 -3.716 14.317 -7.116 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.347 13.953 -7.144 1.00 0.00 O ATOM 310 CG2 THR A 22 -3.856 15.505 -6.187 1.00 0.00 C ATOM 0 H THR A 22 -3.633 12.950 -4.850 1.00 0.00 H new ATOM 0 HA THR A 22 -5.614 13.315 -7.016 1.00 0.00 H new ATOM 0 HB THR A 22 -4.068 14.607 -8.106 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.808 14.728 -7.407 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.213 16.315 -6.532 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.893 15.842 -6.181 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.563 15.214 -5.178 1.00 0.00 H new ATOM 318 N PHE A 23 -3.797 10.834 -6.618 1.00 0.00 N ATOM 319 CA PHE A 23 -3.311 9.570 -7.152 1.00 0.00 C ATOM 320 C PHE A 23 -4.368 8.476 -7.031 1.00 0.00 C ATOM 321 O PHE A 23 -5.161 8.465 -6.090 1.00 0.00 O ATOM 322 CB PHE A 23 -2.043 9.149 -6.411 1.00 0.00 C ATOM 323 CG PHE A 23 -0.777 9.652 -7.044 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.651 10.981 -7.412 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.288 8.793 -7.270 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.513 11.446 -7.993 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.454 9.252 -7.852 1.00 0.00 C ATOM 328 CZ PHE A 23 1.567 10.581 -8.213 1.00 0.00 C ATOM 0 H PHE A 23 -3.887 10.854 -5.602 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.088 9.711 -8.210 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.095 9.513 -5.385 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.006 8.061 -6.362 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.472 11.662 -7.243 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.205 7.754 -6.988 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.599 12.485 -8.275 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.276 8.573 -8.025 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.478 10.943 -8.666 1.00 0.00 H new ATOM 338 N CYS A 24 -4.363 7.552 -7.987 1.00 0.00 N ATOM 339 CA CYS A 24 -5.309 6.444 -7.990 1.00 0.00 C ATOM 340 C CYS A 24 -4.572 5.122 -7.809 1.00 0.00 C ATOM 341 O CYS A 24 -3.966 4.605 -8.747 1.00 0.00 O ATOM 342 CB CYS A 24 -6.101 6.428 -9.298 1.00 0.00 C ATOM 343 SG CYS A 24 -7.424 7.677 -9.383 1.00 0.00 S ATOM 0 H CYS A 24 -3.711 7.550 -8.772 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.003 6.576 -7.160 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.413 6.586 -10.129 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.540 5.440 -9.432 1.00 0.00 H new ATOM 348 N TYR A 25 -4.615 4.583 -6.595 1.00 0.00 N ATOM 349 CA TYR A 25 -3.936 3.330 -6.294 1.00 0.00 C ATOM 350 C TYR A 25 -4.901 2.149 -6.303 1.00 0.00 C ATOM 351 O TYR A 25 -5.946 2.178 -5.653 1.00 0.00 O ATOM 352 CB TYR A 25 -3.240 3.420 -4.936 1.00 0.00 C ATOM 353 CG TYR A 25 -4.191 3.374 -3.760 1.00 0.00 C ATOM 354 CD1 TYR A 25 -4.871 4.513 -3.348 1.00 0.00 C ATOM 355 CD2 TYR A 25 -4.407 2.192 -3.063 1.00 0.00 C ATOM 356 CE1 TYR A 25 -5.740 4.476 -2.275 1.00 0.00 C ATOM 357 CE2 TYR A 25 -5.276 2.148 -1.988 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.938 3.291 -1.598 1.00 0.00 C ATOM 359 OH TYR A 25 -6.804 3.252 -0.529 1.00 0.00 O ATOM 0 H TYR A 25 -5.112 4.994 -5.805 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.193 3.163 -7.074 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.528 2.600 -4.848 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.667 4.346 -4.892 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.718 5.443 -3.875 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.889 1.294 -3.365 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.262 5.370 -1.968 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.435 1.221 -1.457 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.831 2.343 -0.163 1.00 0.00 H new ATOM 369 N LYS A 26 -4.527 1.105 -7.034 1.00 0.00 N ATOM 370 CA LYS A 26 -5.334 -0.104 -7.127 1.00 0.00 C ATOM 371 C LYS A 26 -4.513 -1.310 -6.687 1.00 0.00 C ATOM 372 O LYS A 26 -3.724 -1.853 -7.461 1.00 0.00 O ATOM 373 CB LYS A 26 -5.842 -0.305 -8.556 1.00 0.00 C ATOM 374 CG LYS A 26 -4.801 -0.004 -9.621 1.00 0.00 C ATOM 375 CD LYS A 26 -5.310 -0.350 -11.011 1.00 0.00 C ATOM 376 CE LYS A 26 -4.631 -1.595 -11.558 1.00 0.00 C ATOM 377 NZ LYS A 26 -4.737 -1.680 -13.041 1.00 0.00 N ATOM 0 H LYS A 26 -3.663 1.073 -7.575 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.196 0.001 -6.468 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.179 -1.335 -8.671 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.710 0.335 -8.717 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.534 1.052 -9.582 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.893 -0.570 -9.414 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.388 -0.508 -10.976 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.132 0.489 -11.684 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.580 -1.592 -11.269 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.082 -2.481 -11.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.833 -2.010 -13.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.491 -2.349 -13.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.961 -0.741 -13.427 1.00 0.00 H new ATOM 391 N TRP A 27 -4.689 -1.711 -5.432 1.00 0.00 N ATOM 392 CA TRP A 27 -3.950 -2.840 -4.879 1.00 0.00 C ATOM 393 C TRP A 27 -4.812 -4.099 -4.832 1.00 0.00 C ATOM 394 O TRP A 27 -6.021 -4.031 -4.612 1.00 0.00 O ATOM 395 CB TRP A 27 -3.455 -2.494 -3.474 1.00 0.00 C ATOM 396 CG TRP A 27 -2.888 -3.664 -2.731 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.628 -4.176 -2.849 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.557 -4.464 -1.750 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.473 -5.248 -2.002 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.644 -5.443 -1.316 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.840 -4.448 -1.195 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -2.973 -6.395 -0.355 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.166 -5.393 -0.240 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.235 -6.355 0.172 1.00 0.00 C ATOM 0 H TRP A 27 -5.337 -1.271 -4.779 1.00 0.00 H new ATOM 0 HA TRP A 27 -3.098 -3.040 -5.529 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.693 -1.718 -3.548 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.282 -2.076 -2.900 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.865 -3.795 -3.511 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.626 -5.807 -1.901 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.564 -3.710 -1.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.257 -7.139 -0.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.154 -5.389 0.195 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.519 -7.080 0.921 1.00 0.00 H new ATOM 415 N LEU A 28 -4.175 -5.248 -5.039 1.00 0.00 N ATOM 416 CA LEU A 28 -4.876 -6.528 -5.015 1.00 0.00 C ATOM 417 C LEU A 28 -4.048 -7.586 -4.292 1.00 0.00 C ATOM 418 O LEU A 28 -2.872 -7.783 -4.599 1.00 0.00 O ATOM 419 CB LEU A 28 -5.187 -6.994 -6.439 1.00 0.00 C ATOM 420 CG LEU A 28 -5.997 -8.288 -6.534 1.00 0.00 C ATOM 421 CD1 LEU A 28 -7.145 -8.271 -5.537 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.519 -8.488 -7.949 1.00 0.00 C ATOM 0 H LEU A 28 -3.175 -5.319 -5.225 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.812 -6.390 -4.475 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.733 -6.203 -6.953 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.247 -7.132 -6.973 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.342 -9.124 -6.289 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.711 -9.199 -5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.748 -8.175 -4.526 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.800 -7.427 -5.751 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.093 -9.413 -7.998 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.159 -7.649 -8.223 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.679 -8.545 -8.642 1.00 0.00 H new ATOM 434 N ASN A 29 -4.667 -8.262 -3.329 1.00 0.00 N ATOM 435 CA ASN A 29 -3.983 -9.298 -2.562 1.00 0.00 C ATOM 436 C ASN A 29 -4.484 -10.685 -2.948 1.00 0.00 C ATOM 437 O ASN A 29 -5.639 -11.031 -2.701 1.00 0.00 O ATOM 438 CB ASN A 29 -4.186 -9.070 -1.064 1.00 0.00 C ATOM 439 CG ASN A 29 -3.287 -9.951 -0.218 1.00 0.00 C ATOM 440 OD1 ASN A 29 -3.712 -10.992 0.282 1.00 0.00 O ATOM 441 ND2 ASN A 29 -2.036 -9.535 -0.054 1.00 0.00 N ATOM 0 H ASN A 29 -5.640 -8.111 -3.061 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.919 -9.240 -2.792 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.990 -8.024 -0.829 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.227 -9.265 -0.807 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.385 -10.086 0.505 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.727 -8.665 -0.487 1.00 0.00 H new ATOM 448 N LYS A 30 -3.605 -11.476 -3.555 1.00 0.00 N ATOM 449 CA LYS A 30 -3.954 -12.827 -3.975 1.00 0.00 C ATOM 450 C LYS A 30 -3.934 -13.785 -2.789 1.00 0.00 C ATOM 451 O LYS A 30 -3.913 -15.004 -2.963 1.00 0.00 O ATOM 452 CB LYS A 30 -2.983 -13.309 -5.053 1.00 0.00 C ATOM 453 CG LYS A 30 -3.421 -12.960 -6.466 1.00 0.00 C ATOM 454 CD LYS A 30 -3.707 -14.209 -7.284 1.00 0.00 C ATOM 455 CE LYS A 30 -2.576 -15.219 -7.173 1.00 0.00 C ATOM 456 NZ LYS A 30 -1.251 -14.605 -7.467 1.00 0.00 N ATOM 0 H LYS A 30 -2.645 -11.204 -3.767 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.964 -12.808 -4.385 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.001 -12.873 -4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.872 -14.390 -4.973 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.314 -12.336 -6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.643 -12.374 -6.955 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.637 -14.664 -6.943 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.851 -13.936 -8.329 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.565 -15.642 -6.169 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.756 -16.042 -7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.703 -15.239 -8.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.390 -13.692 -7.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.733 -14.454 -6.578 1.00 0.00 H new ATOM 470 N ILE A 31 -3.940 -13.226 -1.583 1.00 0.00 N ATOM 471 CA ILE A 31 -3.923 -14.030 -0.367 1.00 0.00 C ATOM 472 C ILE A 31 -5.300 -14.073 0.285 1.00 0.00 C ATOM 473 O ILE A 31 -5.897 -15.140 0.428 1.00 0.00 O ATOM 474 CB ILE A 31 -2.904 -13.486 0.653 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.512 -13.410 0.025 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.883 -14.359 1.899 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.225 -14.533 -0.947 1.00 0.00 C ATOM 0 H ILE A 31 -3.957 -12.219 -1.422 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.631 -15.038 -0.661 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.206 -12.480 0.944 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.408 -12.457 -0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.764 -13.426 0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.158 -13.962 2.610 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.873 -14.366 2.355 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.603 -15.376 1.626 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.220 -14.415 -1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.297 -15.490 -0.429 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.951 -14.505 -1.760 1.00 0.00 H new ATOM 489 N SER A 32 -5.800 -12.905 0.676 1.00 0.00 N ATOM 490 CA SER A 32 -7.109 -12.809 1.312 1.00 0.00 C ATOM 491 C SER A 32 -8.156 -12.303 0.325 1.00 0.00 C ATOM 492 O SER A 32 -9.357 -12.420 0.566 1.00 0.00 O ATOM 493 CB SER A 32 -7.043 -11.880 2.525 1.00 0.00 C ATOM 494 OG SER A 32 -8.277 -11.866 3.224 1.00 0.00 O ATOM 0 H SER A 32 -5.319 -12.013 0.564 1.00 0.00 H new ATOM 0 HA SER A 32 -7.399 -13.806 1.643 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.246 -12.206 3.194 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.794 -10.870 2.200 1.00 0.00 H new ATOM 0 HG SER A 32 -8.990 -12.192 2.636 1.00 0.00 H new ATOM 500 N ASN A 33 -7.692 -11.738 -0.783 1.00 0.00 N ATOM 501 CA ASN A 33 -8.588 -11.212 -1.807 1.00 0.00 C ATOM 502 C ASN A 33 -8.958 -9.762 -1.513 1.00 0.00 C ATOM 503 O ASN A 33 -9.923 -9.233 -2.063 1.00 0.00 O ATOM 504 CB ASN A 33 -9.855 -12.065 -1.892 1.00 0.00 C ATOM 505 CG ASN A 33 -10.636 -11.816 -3.168 1.00 0.00 C ATOM 506 OD1 ASN A 33 -11.627 -12.491 -3.444 1.00 0.00 O ATOM 507 ND2 ASN A 33 -10.191 -10.842 -3.954 1.00 0.00 N ATOM 0 H ASN A 33 -6.700 -11.632 -0.996 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.067 -11.249 -2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.584 -13.119 -1.835 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.491 -11.852 -1.033 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -10.676 -10.629 -4.826 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.365 -10.307 -3.686 1.00 0.00 H new ATOM 514 N GLU A 34 -8.184 -9.125 -0.640 1.00 0.00 N ATOM 515 CA GLU A 34 -8.428 -7.737 -0.272 1.00 0.00 C ATOM 516 C GLU A 34 -7.787 -6.786 -1.277 1.00 0.00 C ATOM 517 O GLU A 34 -6.607 -6.916 -1.603 1.00 0.00 O ATOM 518 CB GLU A 34 -7.883 -7.462 1.130 1.00 0.00 C ATOM 519 CG GLU A 34 -8.416 -6.183 1.749 1.00 0.00 C ATOM 520 CD GLU A 34 -8.612 -6.298 3.248 1.00 0.00 C ATOM 521 OE1 GLU A 34 -9.406 -7.161 3.678 1.00 0.00 O ATOM 522 OE2 GLU A 34 -7.973 -5.524 3.991 1.00 0.00 O ATOM 0 H GLU A 34 -7.382 -9.550 -0.174 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.505 -7.567 -0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.133 -8.301 1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.795 -7.408 1.084 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.725 -5.367 1.538 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.366 -5.926 1.281 1.00 0.00 H new ATOM 529 N ARG A 35 -8.572 -5.833 -1.767 1.00 0.00 N ATOM 530 CA ARG A 35 -8.079 -4.861 -2.737 1.00 0.00 C ATOM 531 C ARG A 35 -8.152 -3.445 -2.174 1.00 0.00 C ATOM 532 O ARG A 35 -9.198 -3.008 -1.697 1.00 0.00 O ATOM 533 CB ARG A 35 -8.887 -4.949 -4.033 1.00 0.00 C ATOM 534 CG ARG A 35 -9.442 -6.336 -4.310 1.00 0.00 C ATOM 535 CD ARG A 35 -10.446 -6.758 -3.248 1.00 0.00 C ATOM 536 NE ARG A 35 -11.632 -5.906 -3.249 1.00 0.00 N ATOM 537 CZ ARG A 35 -12.855 -6.348 -2.970 1.00 0.00 C ATOM 538 NH1 ARG A 35 -13.048 -7.625 -2.669 1.00 0.00 N ATOM 539 NH2 ARG A 35 -13.885 -5.513 -2.990 1.00 0.00 N ATOM 0 H ARG A 35 -9.551 -5.712 -1.509 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.036 -5.094 -2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.713 -4.239 -3.986 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.254 -4.647 -4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.920 -6.349 -5.289 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.624 -7.056 -4.345 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.742 -7.793 -3.420 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.973 -6.721 -2.267 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.516 -4.918 -3.476 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -12.258 -8.270 -2.651 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.987 -7.962 -2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.740 -4.530 -3.220 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.822 -5.854 -2.776 1.00 0.00 H new ATOM 553 N TRP A 36 -7.031 -2.733 -2.233 1.00 0.00 N ATOM 554 CA TRP A 36 -6.965 -1.366 -1.731 1.00 0.00 C ATOM 555 C TRP A 36 -7.074 -0.361 -2.874 1.00 0.00 C ATOM 556 O TRP A 36 -6.067 0.147 -3.366 1.00 0.00 O ATOM 557 CB TRP A 36 -5.660 -1.145 -0.965 1.00 0.00 C ATOM 558 CG TRP A 36 -5.677 -1.728 0.415 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.680 -1.627 1.335 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.641 -2.501 1.034 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.333 -2.292 2.486 1.00 0.00 N ATOM 562 CE2 TRP A 36 -5.086 -2.837 2.326 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.381 -2.945 0.619 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.317 -3.594 3.206 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.619 -3.695 1.494 1.00 0.00 C ATOM 566 CH2 TRP A 36 -3.089 -4.013 2.774 1.00 0.00 C ATOM 0 H TRP A 36 -6.155 -3.081 -2.624 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.806 -1.212 -1.055 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.837 -1.586 -1.528 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.463 -0.075 -0.898 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.611 -1.101 1.181 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.910 -2.368 3.324 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -3.011 -2.706 -0.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.677 -3.841 4.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.644 -4.042 1.185 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.469 -4.601 3.434 1.00 0.00 H new ATOM 577 N LEU A 37 -8.304 -0.082 -3.293 1.00 0.00 N ATOM 578 CA LEU A 37 -8.547 0.861 -4.379 1.00 0.00 C ATOM 579 C LEU A 37 -9.057 2.194 -3.839 1.00 0.00 C ATOM 580 O LEU A 37 -10.077 2.247 -3.154 1.00 0.00 O ATOM 581 CB LEU A 37 -9.557 0.279 -5.370 1.00 0.00 C ATOM 582 CG LEU A 37 -8.948 -0.528 -6.518 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.521 -1.905 -6.033 1.00 0.00 C ATOM 584 CD2 LEU A 37 -9.938 -0.649 -7.667 1.00 0.00 C ATOM 0 H LEU A 37 -9.148 -0.495 -2.897 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.602 1.036 -4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.251 -0.361 -4.824 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.142 1.097 -5.791 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.064 -0.002 -6.879 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.090 -2.465 -6.863 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.778 -1.798 -5.242 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.388 -2.440 -5.646 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.489 -1.226 -8.475 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.840 -1.153 -7.319 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.196 0.345 -8.031 1.00 0.00 H new ATOM 596 N GLY A 38 -8.340 3.268 -4.155 1.00 0.00 N ATOM 597 CA GLY A 38 -8.734 4.585 -3.695 1.00 0.00 C ATOM 598 C GLY A 38 -7.747 5.662 -4.104 1.00 0.00 C ATOM 599 O GLY A 38 -6.818 5.402 -4.870 1.00 0.00 O ATOM 0 H GLY A 38 -7.492 3.248 -4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.718 4.827 -4.096 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.826 4.575 -2.609 1.00 0.00 H new ATOM 603 N CYS A 39 -7.951 6.874 -3.598 1.00 0.00 N ATOM 604 CA CYS A 39 -7.082 7.992 -3.915 1.00 0.00 C ATOM 605 C CYS A 39 -6.067 8.229 -2.802 1.00 0.00 C ATOM 606 O CYS A 39 -6.402 8.170 -1.619 1.00 0.00 O ATOM 607 CB CYS A 39 -7.920 9.249 -4.128 1.00 0.00 C ATOM 608 SG CYS A 39 -9.510 8.952 -4.964 1.00 0.00 S ATOM 0 H CYS A 39 -8.716 7.103 -2.964 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.537 7.756 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.112 9.713 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.342 9.963 -4.714 1.00 0.00 H new ATOM 613 N ALA A 40 -4.825 8.499 -3.189 1.00 0.00 N ATOM 614 CA ALA A 40 -3.760 8.748 -2.226 1.00 0.00 C ATOM 615 C ALA A 40 -2.853 9.880 -2.694 1.00 0.00 C ATOM 616 O ALA A 40 -2.933 10.318 -3.842 1.00 0.00 O ATOM 617 CB ALA A 40 -2.952 7.479 -1.996 1.00 0.00 C ATOM 0 H ALA A 40 -4.531 8.551 -4.164 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.216 9.050 -1.283 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.159 7.678 -1.275 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.605 6.696 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.512 7.152 -2.938 1.00 0.00 H new ATOM 623 N LYS A 41 -1.990 10.349 -1.799 1.00 0.00 N ATOM 624 CA LYS A 41 -1.068 11.430 -2.119 1.00 0.00 C ATOM 625 C LYS A 41 0.138 10.904 -2.890 1.00 0.00 C ATOM 626 O LYS A 41 0.495 11.435 -3.942 1.00 0.00 O ATOM 627 CB LYS A 41 -0.608 12.125 -0.839 1.00 0.00 C ATOM 628 CG LYS A 41 -1.641 13.075 -0.256 1.00 0.00 C ATOM 629 CD LYS A 41 -1.965 12.728 1.188 1.00 0.00 C ATOM 630 CE LYS A 41 -2.957 11.580 1.276 1.00 0.00 C ATOM 631 NZ LYS A 41 -3.140 11.109 2.677 1.00 0.00 N ATOM 0 H LYS A 41 -1.911 9.996 -0.845 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.591 12.150 -2.748 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.361 11.369 -0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.307 12.680 -1.046 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.268 14.098 -0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.552 13.035 -0.854 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.048 12.459 1.713 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.375 13.604 1.691 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.918 11.899 0.872 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.610 10.752 0.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.628 10.191 2.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.211 11.006 3.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.709 11.801 3.204 1.00 0.00 H new ATOM 645 N THR A 42 0.763 9.858 -2.360 1.00 0.00 N ATOM 646 CA THR A 42 1.930 9.259 -2.998 1.00 0.00 C ATOM 647 C THR A 42 1.554 7.969 -3.719 1.00 0.00 C ATOM 648 O THR A 42 0.392 7.751 -4.057 1.00 0.00 O ATOM 649 CB THR A 42 3.018 8.980 -1.960 1.00 0.00 C ATOM 650 OG1 THR A 42 2.510 9.133 -0.647 1.00 0.00 O ATOM 651 CG2 THR A 42 4.221 9.888 -2.094 1.00 0.00 C ATOM 0 H THR A 42 0.481 9.407 -1.490 1.00 0.00 H new ATOM 0 HA THR A 42 2.314 9.966 -3.734 1.00 0.00 H new ATOM 0 HB THR A 42 3.335 7.954 -2.144 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.221 8.949 0.002 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.954 9.636 -1.328 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.667 9.757 -3.080 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.909 10.925 -1.971 1.00 0.00 H new ATOM 659 N CYS A 43 2.547 7.117 -3.952 1.00 0.00 N ATOM 660 CA CYS A 43 2.321 5.847 -4.632 1.00 0.00 C ATOM 661 C CYS A 43 2.632 4.673 -3.711 1.00 0.00 C ATOM 662 O CYS A 43 3.649 4.668 -3.017 1.00 0.00 O ATOM 663 CB CYS A 43 3.178 5.763 -5.895 1.00 0.00 C ATOM 664 SG CYS A 43 3.190 4.117 -6.678 1.00 0.00 S ATOM 0 H CYS A 43 3.516 7.283 -3.680 1.00 0.00 H new ATOM 0 HA CYS A 43 1.269 5.795 -4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.815 6.494 -6.617 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.202 6.042 -5.646 1.00 0.00 H new ATOM 669 N THR A 44 1.750 3.679 -3.708 1.00 0.00 N ATOM 670 CA THR A 44 1.932 2.499 -2.871 1.00 0.00 C ATOM 671 C THR A 44 2.175 1.258 -3.723 1.00 0.00 C ATOM 672 O THR A 44 1.934 0.135 -3.283 1.00 0.00 O ATOM 673 CB THR A 44 0.707 2.287 -1.979 1.00 0.00 C ATOM 674 OG1 THR A 44 1.100 2.018 -0.645 1.00 0.00 O ATOM 675 CG2 THR A 44 -0.176 1.146 -2.437 1.00 0.00 C ATOM 0 H THR A 44 0.903 3.667 -4.276 1.00 0.00 H new ATOM 0 HA THR A 44 2.807 2.663 -2.243 1.00 0.00 H new ATOM 0 HB THR A 44 0.137 3.214 -2.044 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.303 1.887 -0.089 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.026 1.050 -1.761 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.536 1.347 -3.446 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.397 0.219 -2.434 1.00 0.00 H new ATOM 683 N GLU A 45 2.656 1.467 -4.944 1.00 0.00 N ATOM 684 CA GLU A 45 2.932 0.366 -5.854 1.00 0.00 C ATOM 685 C GLU A 45 3.524 -0.822 -5.102 1.00 0.00 C ATOM 686 O GLU A 45 4.545 -0.696 -4.428 1.00 0.00 O ATOM 687 CB GLU A 45 3.891 0.826 -6.950 1.00 0.00 C ATOM 688 CG GLU A 45 3.382 0.551 -8.353 1.00 0.00 C ATOM 689 CD GLU A 45 4.275 -0.404 -9.122 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.506 -0.365 -8.911 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.744 -1.189 -9.934 1.00 0.00 O ATOM 0 H GLU A 45 2.862 2.391 -5.325 1.00 0.00 H new ATOM 0 HA GLU A 45 1.994 0.049 -6.309 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.070 1.896 -6.840 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.851 0.327 -6.816 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.376 0.135 -8.295 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.307 1.491 -8.899 1.00 0.00 H new ATOM 698 N ILE A 46 2.876 -1.975 -5.224 1.00 0.00 N ATOM 699 CA ILE A 46 3.335 -3.182 -4.559 1.00 0.00 C ATOM 700 C ILE A 46 3.333 -4.372 -5.511 1.00 0.00 C ATOM 701 O ILE A 46 2.405 -5.181 -5.509 1.00 0.00 O ATOM 702 CB ILE A 46 2.467 -3.516 -3.330 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.511 -2.369 -2.320 1.00 0.00 C ATOM 704 CG2 ILE A 46 2.937 -4.813 -2.687 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.256 -2.253 -1.481 1.00 0.00 C ATOM 0 H ILE A 46 2.029 -2.096 -5.780 1.00 0.00 H new ATOM 0 HA ILE A 46 4.356 -2.989 -4.229 1.00 0.00 H new ATOM 0 HB ILE A 46 1.436 -3.647 -3.657 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.367 -2.509 -1.660 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.669 -1.432 -2.854 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.315 -5.036 -1.820 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.859 -5.626 -3.409 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.975 -4.707 -2.371 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.358 -1.419 -0.787 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.398 -2.081 -2.131 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.107 -3.175 -0.920 1.00 0.00 H new ATOM 717 N ASP A 47 4.379 -4.474 -6.323 1.00 0.00 N ATOM 718 CA ASP A 47 4.500 -5.567 -7.281 1.00 0.00 C ATOM 719 C ASP A 47 5.325 -6.710 -6.698 1.00 0.00 C ATOM 720 O ASP A 47 6.546 -6.745 -6.848 1.00 0.00 O ATOM 721 CB ASP A 47 5.144 -5.067 -8.575 1.00 0.00 C ATOM 722 CG ASP A 47 4.155 -5.000 -9.723 1.00 0.00 C ATOM 723 OD1 ASP A 47 3.072 -5.610 -9.609 1.00 0.00 O ATOM 724 OD2 ASP A 47 4.465 -4.338 -10.737 1.00 0.00 O ATOM 0 H ASP A 47 5.156 -3.813 -6.337 1.00 0.00 H new ATOM 0 HA ASP A 47 3.499 -5.939 -7.501 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.570 -4.078 -8.407 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.968 -5.727 -8.847 1.00 0.00 H new ATOM 729 N THR A 48 4.650 -7.642 -6.034 1.00 0.00 N ATOM 730 CA THR A 48 5.323 -8.786 -5.430 1.00 0.00 C ATOM 731 C THR A 48 4.999 -10.067 -6.189 1.00 0.00 C ATOM 732 O THR A 48 5.071 -10.108 -7.418 1.00 0.00 O ATOM 733 CB THR A 48 4.911 -8.931 -3.964 1.00 0.00 C ATOM 734 OG1 THR A 48 3.708 -9.670 -3.853 1.00 0.00 O ATOM 735 CG2 THR A 48 4.702 -7.605 -3.267 1.00 0.00 C ATOM 0 H THR A 48 3.639 -7.628 -5.901 1.00 0.00 H new ATOM 0 HA THR A 48 6.398 -8.614 -5.483 1.00 0.00 H new ATOM 0 HB THR A 48 5.739 -9.449 -3.481 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.461 -9.754 -2.908 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.412 -7.780 -2.231 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.628 -7.031 -3.292 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.915 -7.047 -3.775 1.00 0.00 H new ATOM 743 N TRP A 49 4.642 -11.109 -5.450 1.00 0.00 N ATOM 744 CA TRP A 49 4.306 -12.392 -6.048 1.00 0.00 C ATOM 745 C TRP A 49 2.794 -12.552 -6.165 1.00 0.00 C ATOM 746 O TRP A 49 2.275 -12.911 -7.223 1.00 0.00 O ATOM 747 CB TRP A 49 4.885 -13.526 -5.205 1.00 0.00 C ATOM 748 CG TRP A 49 4.812 -13.263 -3.732 1.00 0.00 C ATOM 749 CD1 TRP A 49 5.610 -12.425 -3.008 1.00 0.00 C ATOM 750 CD2 TRP A 49 3.887 -13.841 -2.803 1.00 0.00 C ATOM 751 NE1 TRP A 49 5.238 -12.445 -1.685 1.00 0.00 N ATOM 752 CE2 TRP A 49 4.183 -13.307 -1.534 1.00 0.00 C ATOM 753 CE3 TRP A 49 2.837 -14.757 -2.919 1.00 0.00 C ATOM 754 CZ2 TRP A 49 3.468 -13.660 -0.393 1.00 0.00 C ATOM 755 CZ3 TRP A 49 2.128 -15.105 -1.785 1.00 0.00 C ATOM 756 CH2 TRP A 49 2.446 -14.557 -0.536 1.00 0.00 C ATOM 0 H TRP A 49 4.578 -11.089 -4.432 1.00 0.00 H new ATOM 0 HA TRP A 49 4.737 -12.431 -7.049 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.348 -14.448 -5.430 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.925 -13.686 -5.488 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.416 -11.833 -3.415 1.00 0.00 H new ATOM 0 HE1 TRP A 49 5.676 -11.906 -0.938 1.00 0.00 H new ATOM 0 HE3 TRP A 49 2.585 -15.185 -3.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 3.712 -13.240 0.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.315 -15.812 -1.863 1.00 0.00 H new ATOM 0 HH2 TRP A 49 1.873 -14.849 0.331 1.00 0.00 H new ATOM 767 N ASN A 50 2.095 -12.291 -5.066 1.00 0.00 N ATOM 768 CA ASN A 50 0.647 -12.410 -5.029 1.00 0.00 C ATOM 769 C ASN A 50 -0.015 -11.040 -4.902 1.00 0.00 C ATOM 770 O ASN A 50 -1.222 -10.903 -5.103 1.00 0.00 O ATOM 771 CB ASN A 50 0.236 -13.298 -3.857 1.00 0.00 C ATOM 772 CG ASN A 50 -0.398 -12.512 -2.727 1.00 0.00 C ATOM 773 OD1 ASN A 50 -1.448 -11.894 -2.896 1.00 0.00 O ATOM 774 ND2 ASN A 50 0.242 -12.532 -1.563 1.00 0.00 N ATOM 0 H ASN A 50 2.514 -11.994 -4.185 1.00 0.00 H new ATOM 0 HA ASN A 50 0.314 -12.860 -5.964 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.466 -14.055 -4.207 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.112 -13.826 -3.481 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.135 -12.021 -0.765 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.111 -13.058 -1.468 1.00 0.00 H new ATOM 781 N VAL A 51 0.781 -10.030 -4.564 1.00 0.00 N ATOM 782 CA VAL A 51 0.268 -8.675 -4.406 1.00 0.00 C ATOM 783 C VAL A 51 0.602 -7.810 -5.616 1.00 0.00 C ATOM 784 O VAL A 51 1.704 -7.882 -6.160 1.00 0.00 O ATOM 785 CB VAL A 51 0.837 -8.003 -3.141 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.675 -6.493 -3.219 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.164 -8.555 -1.895 1.00 0.00 C ATOM 0 H VAL A 51 1.782 -10.125 -4.395 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.815 -8.760 -4.312 1.00 0.00 H new ATOM 0 HB VAL A 51 1.902 -8.228 -3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.082 -6.036 -2.317 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.209 -6.114 -4.091 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.383 -6.245 -3.305 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.579 -8.069 -1.012 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.908 -8.363 -1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.338 -9.629 -1.833 1.00 0.00 H new ATOM 797 N TYR A 52 -0.358 -6.988 -6.031 1.00 0.00 N ATOM 798 CA TYR A 52 -0.167 -6.105 -7.174 1.00 0.00 C ATOM 799 C TYR A 52 -0.794 -4.738 -6.919 1.00 0.00 C ATOM 800 O TYR A 52 -2.016 -4.589 -6.946 1.00 0.00 O ATOM 801 CB TYR A 52 -0.772 -6.728 -8.434 1.00 0.00 C ATOM 802 CG TYR A 52 -1.175 -5.711 -9.479 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.369 -4.613 -9.754 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.361 -5.848 -10.188 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.734 -3.681 -10.707 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.733 -4.921 -11.143 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.917 -3.839 -11.398 1.00 0.00 C ATOM 808 OH TYR A 52 -2.283 -2.914 -12.348 1.00 0.00 O ATOM 0 H TYR A 52 -1.276 -6.916 -5.592 1.00 0.00 H new ATOM 0 HA TYR A 52 0.905 -5.971 -7.321 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.050 -7.418 -8.870 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.647 -7.316 -8.155 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.558 -4.486 -9.214 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.003 -6.693 -9.990 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.096 -2.833 -10.910 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.658 -5.043 -11.687 1.00 0.00 H new ATOM 0 HH TYR A 52 -2.325 -3.346 -13.226 1.00 0.00 H new ATOM 818 N ASN A 53 0.051 -3.743 -6.671 1.00 0.00 N ATOM 819 CA ASN A 53 -0.418 -2.386 -6.414 1.00 0.00 C ATOM 820 C ASN A 53 0.088 -1.431 -7.491 1.00 0.00 C ATOM 821 O ASN A 53 1.293 -1.321 -7.717 1.00 0.00 O ATOM 822 CB ASN A 53 0.052 -1.916 -5.035 1.00 0.00 C ATOM 823 CG ASN A 53 -0.565 -0.590 -4.635 1.00 0.00 C ATOM 824 OD1 ASN A 53 -1.556 -0.549 -3.906 1.00 0.00 O ATOM 825 ND2 ASN A 53 0.020 0.503 -5.110 1.00 0.00 N ATOM 0 H ASN A 53 1.065 -3.851 -6.642 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.508 -2.389 -6.435 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.202 -2.671 -4.291 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.138 -1.823 -5.037 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.350 1.423 -4.874 1.00 0.00 H new ATOM 0 HD22 ASN A 53 0.840 0.422 -5.711 1.00 0.00 H new ATOM 832 N LYS A 54 -0.836 -0.747 -8.160 1.00 0.00 N ATOM 833 CA LYS A 54 -0.470 0.190 -9.220 1.00 0.00 C ATOM 834 C LYS A 54 -1.041 1.581 -8.959 1.00 0.00 C ATOM 835 O LYS A 54 -2.242 1.741 -8.742 1.00 0.00 O ATOM 836 CB LYS A 54 -0.961 -0.324 -10.573 1.00 0.00 C ATOM 837 CG LYS A 54 -0.735 0.656 -11.713 1.00 0.00 C ATOM 838 CD LYS A 54 -2.016 1.388 -12.079 1.00 0.00 C ATOM 839 CE LYS A 54 -2.787 0.652 -13.162 1.00 0.00 C ATOM 840 NZ LYS A 54 -1.960 -0.399 -13.817 1.00 0.00 N ATOM 0 H LYS A 54 -1.839 -0.823 -7.989 1.00 0.00 H new ATOM 0 HA LYS A 54 0.617 0.266 -9.233 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.452 -1.260 -10.803 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.025 -0.548 -10.503 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.029 1.379 -11.427 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.358 0.121 -12.585 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.642 1.494 -11.193 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -1.776 2.395 -12.422 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.676 0.196 -12.728 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.129 1.365 -13.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.493 -0.819 -14.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.083 0.026 -14.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -1.726 -1.138 -13.124 1.00 0.00 H new ATOM 854 N CYS A 55 -0.170 2.586 -8.984 1.00 0.00 N ATOM 855 CA CYS A 55 -0.578 3.963 -8.754 1.00 0.00 C ATOM 856 C CYS A 55 -0.714 4.722 -10.072 1.00 0.00 C ATOM 857 O CYS A 55 0.020 4.465 -11.027 1.00 0.00 O ATOM 858 CB CYS A 55 0.443 4.657 -7.856 1.00 0.00 C ATOM 859 SG CYS A 55 1.241 3.550 -6.647 1.00 0.00 S ATOM 0 H CYS A 55 0.827 2.468 -9.162 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.552 3.957 -8.264 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.212 5.111 -8.481 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.051 5.467 -7.320 1.00 0.00 H new ATOM 864 N CYS A 56 -1.656 5.660 -10.116 1.00 0.00 N ATOM 865 CA CYS A 56 -1.888 6.460 -11.316 1.00 0.00 C ATOM 866 C CYS A 56 -2.178 7.913 -10.953 1.00 0.00 C ATOM 867 O CYS A 56 -2.154 8.286 -9.780 1.00 0.00 O ATOM 868 CB CYS A 56 -3.049 5.882 -12.123 1.00 0.00 C ATOM 869 SG CYS A 56 -2.603 5.388 -13.819 1.00 0.00 S ATOM 0 H CYS A 56 -2.272 5.885 -9.334 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.983 6.430 -11.923 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.447 5.015 -11.596 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.849 6.621 -12.170 1.00 0.00 H new ATOM 874 N THR A 57 -2.448 8.732 -11.967 1.00 0.00 N ATOM 875 CA THR A 57 -2.739 10.145 -11.750 1.00 0.00 C ATOM 876 C THR A 57 -3.862 10.627 -12.664 1.00 0.00 C ATOM 877 O THR A 57 -4.213 11.807 -12.659 1.00 0.00 O ATOM 878 CB THR A 57 -1.482 10.986 -11.985 1.00 0.00 C ATOM 879 OG1 THR A 57 -1.271 11.194 -13.370 1.00 0.00 O ATOM 880 CG2 THR A 57 -0.227 10.360 -11.418 1.00 0.00 C ATOM 0 H THR A 57 -2.471 8.441 -12.944 1.00 0.00 H new ATOM 0 HA THR A 57 -3.066 10.263 -10.717 1.00 0.00 H new ATOM 0 HB THR A 57 -1.663 11.928 -11.467 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.464 11.735 -13.500 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.626 11.008 -11.620 1.00 0.00 H new ATOM 0 HG22 THR A 57 -0.339 10.232 -10.341 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.063 9.388 -11.884 1.00 0.00 H new ATOM 888 N THR A 58 -4.421 9.713 -13.449 1.00 0.00 N ATOM 889 CA THR A 58 -5.501 10.056 -14.368 1.00 0.00 C ATOM 890 C THR A 58 -6.833 9.486 -13.890 1.00 0.00 C ATOM 891 O THR A 58 -6.882 8.717 -12.929 1.00 0.00 O ATOM 892 CB THR A 58 -5.190 9.540 -15.774 1.00 0.00 C ATOM 893 OG1 THR A 58 -6.227 8.697 -16.241 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.894 8.762 -15.853 1.00 0.00 C ATOM 0 H THR A 58 -4.145 8.731 -13.468 1.00 0.00 H new ATOM 0 HA THR A 58 -5.582 11.143 -14.396 1.00 0.00 H new ATOM 0 HB THR A 58 -5.098 10.432 -16.394 1.00 0.00 H new ATOM 0 HG1 THR A 58 -6.009 8.379 -17.142 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.734 8.425 -16.877 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.066 9.402 -15.548 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.947 7.898 -15.191 1.00 0.00 H new ATOM 902 N ASN A 59 -7.911 9.868 -14.568 1.00 0.00 N ATOM 903 CA ASN A 59 -9.246 9.398 -14.217 1.00 0.00 C ATOM 904 C ASN A 59 -9.319 7.876 -14.274 1.00 0.00 C ATOM 905 O ASN A 59 -8.545 7.233 -14.981 1.00 0.00 O ATOM 906 CB ASN A 59 -10.286 10.007 -15.160 1.00 0.00 C ATOM 907 CG ASN A 59 -11.530 10.470 -14.428 1.00 0.00 C ATOM 908 OD1 ASN A 59 -12.562 10.738 -15.044 1.00 0.00 O ATOM 909 ND2 ASN A 59 -11.439 10.568 -13.106 1.00 0.00 N ATOM 0 H ASN A 59 -7.885 10.503 -15.366 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.461 9.715 -13.196 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.843 10.852 -15.688 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.564 9.270 -15.914 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.244 10.876 -12.561 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -10.564 10.336 -12.636 1.00 0.00 H new ATOM 916 N LEU A 60 -10.258 7.305 -13.525 1.00 0.00 N ATOM 917 CA LEU A 60 -10.434 5.858 -13.492 1.00 0.00 C ATOM 918 C LEU A 60 -9.212 5.149 -14.065 1.00 0.00 C ATOM 919 O LEU A 60 -9.333 4.297 -14.945 1.00 0.00 O ATOM 920 CB LEU A 60 -11.684 5.461 -14.279 1.00 0.00 C ATOM 921 CG LEU A 60 -12.942 6.265 -13.947 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.718 6.589 -15.216 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.819 5.502 -12.965 1.00 0.00 C ATOM 0 H LEU A 60 -10.908 7.823 -12.933 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.554 5.553 -12.452 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.474 5.568 -15.343 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.888 4.406 -14.099 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.639 7.202 -13.480 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.610 7.161 -14.961 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.090 7.175 -15.887 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.010 5.663 -15.710 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.709 6.089 -12.740 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -14.114 4.549 -13.405 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -13.263 5.320 -12.045 1.00 0.00 H new ATOM 935 N CYS A 61 -8.036 5.509 -13.564 1.00 0.00 N ATOM 936 CA CYS A 61 -6.791 4.907 -14.027 1.00 0.00 C ATOM 937 C CYS A 61 -6.603 3.514 -13.436 1.00 0.00 C ATOM 938 O CYS A 61 -5.966 2.653 -14.042 1.00 0.00 O ATOM 939 CB CYS A 61 -5.604 5.797 -13.656 1.00 0.00 C ATOM 940 SG CYS A 61 -4.269 5.811 -14.898 1.00 0.00 S ATOM 0 H CYS A 61 -7.918 6.215 -12.837 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.843 4.814 -15.112 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.960 6.817 -13.509 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.196 5.461 -12.703 1.00 0.00 H new ATOM 945 N ASN A 62 -7.165 3.298 -12.251 1.00 0.00 N ATOM 946 CA ASN A 62 -7.059 2.009 -11.579 1.00 0.00 C ATOM 947 C ASN A 62 -8.389 1.262 -11.623 1.00 0.00 C ATOM 948 O ASN A 62 -9.336 1.618 -10.923 1.00 0.00 O ATOM 949 CB ASN A 62 -6.616 2.200 -10.127 1.00 0.00 C ATOM 950 CG ASN A 62 -7.605 3.023 -9.325 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.037 4.091 -9.759 1.00 0.00 O ATOM 952 ND2 ASN A 62 -7.967 2.528 -8.147 1.00 0.00 N ATOM 0 H ASN A 62 -7.698 3.999 -11.737 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.311 1.415 -12.104 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.493 1.225 -9.656 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -5.642 2.688 -10.108 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.629 3.037 -7.562 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -7.583 1.639 -7.828 1.00 0.00 H new ATOM 959 N THR A 63 -8.450 0.225 -12.452 1.00 0.00 N ATOM 960 CA THR A 63 -9.663 -0.574 -12.588 1.00 0.00 C ATOM 961 C THR A 63 -9.440 -1.993 -12.078 1.00 0.00 C ATOM 962 O THR A 63 -10.104 -2.918 -12.593 1.00 0.00 O ATOM 963 CB THR A 63 -10.111 -0.611 -14.050 1.00 0.00 C ATOM 964 OG1 THR A 63 -9.488 -1.682 -14.738 1.00 0.00 O ATOM 965 CG2 THR A 63 -9.800 0.663 -14.804 1.00 0.00 C ATOM 966 OXT THR A 63 -8.601 -2.170 -11.169 1.00 0.00 O ATOM 0 H THR A 63 -7.675 -0.082 -13.039 1.00 0.00 H new ATOM 0 HA THR A 63 -10.444 -0.109 -11.986 1.00 0.00 H new ATOM 0 HB THR A 63 -11.193 -0.739 -14.018 1.00 0.00 H new ATOM 0 HG1 THR A 63 -9.836 -2.534 -14.401 1.00 0.00 H new ATOM 0 HG21 THR A 63 -10.144 0.569 -15.834 1.00 0.00 H new ATOM 0 HG22 THR A 63 -10.307 1.501 -14.327 1.00 0.00 H new ATOM 0 HG23 THR A 63 -8.724 0.838 -14.795 1.00 0.00 H new TER 974 THR A 63