USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 503 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 13 CYS SG : rot -163:sc= -0.118! USER MOD Set 1.2: A 15 ASN : amide:sc= -3.2! C(o=-11!,f=-12!) USER MOD Set 1.3: A 16 CYS SG : rot -132:sc= -4.47! USER MOD Set 1.4: A 34 CYS SG : rot -40:sc= -0.9! USER MOD Set 1.5: A 37 CYS SG : rot 75:sc= -2.64! USER MOD Single : A 1 SER N :NH3+ 147:sc= 0.018 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0185 USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 3 MET CE :methyl -168:sc= -0.0197 (180deg=-0.229) USER MOD Single : A 4 SER OG : rot 44:sc= 0.125 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 18 THR OG1 : rot -100:sc= 0.32 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.008 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -150:sc= -0.0605 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.77! C(o=-1.8!,f=-9.5!) USER MOD Single : A 35 ASN : amide:sc= 0.606 K(o=0.61,f=-5.2!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -164:sc=-0.00994 (180deg=-0.195) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 MET CE :methyl -167:sc= -0.0401 (180deg=-0.278) USER MOD Single : A 54 LYS NZ :NH3+ 175:sc=-0.00109 (180deg=-0.0447) USER MOD Single : A 58 GLN : amide:sc= -0.351 K(o=-0.35,f=-2.1) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.0116 USER MOD Single : A 61 LYS NZ :NH3+ -176:sc= 0.919 (180deg=0.907) USER MOD Single : A 63 LYS NZ :NH3+ -122:sc= -0.0661 (180deg=-0.562) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -24.656 10.393 28.425 1.00 54.23 N ATOM 2 CA SER A 1 -25.440 10.081 27.218 1.00 40.44 C ATOM 3 C SER A 1 -24.857 8.849 26.496 1.00 72.52 C ATOM 4 O SER A 1 -25.513 7.801 26.416 1.00 54.05 O ATOM 5 CB SER A 1 -25.471 11.310 26.281 1.00 41.45 C ATOM 6 OG SER A 1 -25.942 12.462 26.962 1.00 74.33 O ATOM 0 H1 SER A 1 -24.651 11.421 28.579 1.00 54.23 H new ATOM 0 H2 SER A 1 -25.083 9.922 29.248 1.00 54.23 H new ATOM 0 H3 SER A 1 -23.680 10.057 28.301 1.00 54.23 H new ATOM 0 HA SER A 1 -26.462 9.842 27.511 1.00 40.44 H new ATOM 0 HB2 SER A 1 -24.471 11.498 25.891 1.00 41.45 H new ATOM 0 HB3 SER A 1 -26.113 11.102 25.425 1.00 41.45 H new ATOM 0 HG SER A 1 -25.950 13.225 26.347 1.00 74.33 H new ATOM 14 N HIS A 2 -23.600 8.999 25.996 1.00 64.24 N ATOM 15 CA HIS A 2 -22.897 8.008 25.129 1.00 43.23 C ATOM 16 C HIS A 2 -23.616 7.786 23.777 1.00 13.33 C ATOM 17 O HIS A 2 -24.748 8.237 23.562 1.00 65.23 O ATOM 18 CB HIS A 2 -22.650 6.640 25.841 1.00 13.13 C ATOM 19 CG HIS A 2 -21.655 6.691 26.977 1.00 42.40 C ATOM 20 ND1 HIS A 2 -20.334 7.031 26.763 1.00 64.21 N ATOM 21 CD2 HIS A 2 -21.824 6.417 28.297 1.00 71.34 C ATOM 22 CE1 HIS A 2 -19.743 6.954 27.944 1.00 31.00 C ATOM 23 NE2 HIS A 2 -20.604 6.586 28.900 1.00 3.13 N ATOM 0 H HIS A 2 -23.035 9.827 26.187 1.00 64.24 H new ATOM 0 HA HIS A 2 -21.923 8.453 24.925 1.00 43.23 H new ATOM 0 HB2 HIS A 2 -23.600 6.269 26.225 1.00 13.13 H new ATOM 0 HB3 HIS A 2 -22.301 5.919 25.102 1.00 13.13 H new ATOM 0 HD2 HIS A 2 -22.744 6.122 28.780 1.00 71.34 H new ATOM 0 HE1 HIS A 2 -18.697 7.162 28.115 1.00 31.00 H new ATOM 0 HE2 HIS A 2 -20.393 6.456 29.889 1.00 3.13 H new ATOM 31 N MET A 3 -22.920 7.078 22.880 1.00 51.22 N ATOM 32 CA MET A 3 -23.415 6.726 21.542 1.00 12.15 C ATOM 33 C MET A 3 -22.460 5.683 20.947 1.00 72.34 C ATOM 34 O MET A 3 -21.243 5.763 21.176 1.00 44.35 O ATOM 35 CB MET A 3 -23.486 7.989 20.620 1.00 30.53 C ATOM 36 CG MET A 3 -24.078 7.748 19.217 1.00 33.03 C ATOM 37 SD MET A 3 -23.998 9.212 18.150 1.00 52.20 S ATOM 38 CE MET A 3 -24.967 10.417 19.064 1.00 75.45 C ATOM 0 H MET A 3 -21.980 6.727 23.066 1.00 51.22 H new ATOM 0 HA MET A 3 -24.424 6.321 21.615 1.00 12.15 H new ATOM 0 HB2 MET A 3 -24.082 8.752 21.122 1.00 30.53 H new ATOM 0 HB3 MET A 3 -22.480 8.393 20.507 1.00 30.53 H new ATOM 0 HG2 MET A 3 -23.542 6.928 18.739 1.00 33.03 H new ATOM 0 HG3 MET A 3 -25.117 7.435 19.317 1.00 33.03 H new ATOM 0 HE1 MET A 3 -25.173 11.277 18.427 1.00 75.45 H new ATOM 0 HE2 MET A 3 -25.908 9.965 19.378 1.00 75.45 H new ATOM 0 HE3 MET A 3 -24.409 10.742 19.942 1.00 75.45 H new ATOM 48 N SER A 4 -23.013 4.700 20.221 1.00 35.41 N ATOM 49 CA SER A 4 -22.224 3.763 19.415 1.00 61.13 C ATOM 50 C SER A 4 -21.518 4.545 18.286 1.00 60.34 C ATOM 51 O SER A 4 -22.138 4.877 17.265 1.00 2.51 O ATOM 52 CB SER A 4 -23.138 2.636 18.871 1.00 2.11 C ATOM 53 OG SER A 4 -24.318 3.165 18.286 1.00 63.44 O ATOM 0 H SER A 4 -24.019 4.534 20.178 1.00 35.41 H new ATOM 0 HA SER A 4 -21.457 3.285 20.024 1.00 61.13 H new ATOM 0 HB2 SER A 4 -22.594 2.050 18.131 1.00 2.11 H new ATOM 0 HB3 SER A 4 -23.404 1.958 19.682 1.00 2.11 H new ATOM 0 HG SER A 4 -24.088 3.933 17.722 1.00 63.44 H new ATOM 59 N ALA A 5 -20.236 4.892 18.538 1.00 23.25 N ATOM 60 CA ALA A 5 -19.434 5.784 17.682 1.00 72.41 C ATOM 61 C ALA A 5 -19.157 5.163 16.291 1.00 20.31 C ATOM 62 O ALA A 5 -18.156 4.465 16.083 1.00 2.43 O ATOM 63 CB ALA A 5 -18.127 6.191 18.400 1.00 44.10 C ATOM 0 H ALA A 5 -19.726 4.554 19.354 1.00 23.25 H new ATOM 0 HA ALA A 5 -20.018 6.687 17.503 1.00 72.41 H new ATOM 0 HB1 ALA A 5 -17.547 6.850 17.754 1.00 44.10 H new ATOM 0 HB2 ALA A 5 -18.368 6.712 19.327 1.00 44.10 H new ATOM 0 HB3 ALA A 5 -17.543 5.299 18.627 1.00 44.10 H new ATOM 69 N SER A 6 -20.103 5.403 15.372 1.00 11.22 N ATOM 70 CA SER A 6 -19.991 5.057 13.956 1.00 55.42 C ATOM 71 C SER A 6 -20.851 6.062 13.176 1.00 34.13 C ATOM 72 O SER A 6 -22.003 5.791 12.806 1.00 23.12 O ATOM 73 CB SER A 6 -20.418 3.589 13.687 1.00 5.55 C ATOM 74 OG SER A 6 -20.234 3.230 12.322 1.00 31.30 O ATOM 0 H SER A 6 -20.988 5.855 15.603 1.00 11.22 H new ATOM 0 HA SER A 6 -18.953 5.119 13.629 1.00 55.42 H new ATOM 0 HB2 SER A 6 -19.838 2.919 14.321 1.00 5.55 H new ATOM 0 HB3 SER A 6 -21.465 3.459 13.960 1.00 5.55 H new ATOM 0 HG SER A 6 -20.511 2.300 12.188 1.00 31.30 H new ATOM 80 N ARG A 7 -20.285 7.270 13.034 1.00 2.44 N ATOM 81 CA ARG A 7 -20.896 8.397 12.305 1.00 13.41 C ATOM 82 C ARG A 7 -21.106 8.040 10.819 1.00 11.52 C ATOM 83 O ARG A 7 -22.088 8.461 10.190 1.00 55.21 O ATOM 84 CB ARG A 7 -19.971 9.631 12.464 1.00 64.43 C ATOM 85 CG ARG A 7 -20.425 10.920 11.748 1.00 13.11 C ATOM 86 CD ARG A 7 -19.426 12.062 11.974 1.00 43.01 C ATOM 87 NE ARG A 7 -19.784 13.291 11.257 1.00 65.35 N ATOM 88 CZ ARG A 7 -19.212 14.487 11.467 1.00 22.13 C ATOM 89 NH1 ARG A 7 -18.252 14.634 12.379 1.00 2.11 N ATOM 90 NH2 ARG A 7 -19.592 15.530 10.752 1.00 53.23 N ATOM 0 H ARG A 7 -19.373 7.497 13.429 1.00 2.44 H new ATOM 0 HA ARG A 7 -21.880 8.622 12.717 1.00 13.41 H new ATOM 0 HB2 ARG A 7 -19.869 9.848 13.527 1.00 64.43 H new ATOM 0 HB3 ARG A 7 -18.980 9.366 12.096 1.00 64.43 H new ATOM 0 HG2 ARG A 7 -20.527 10.729 10.680 1.00 13.11 H new ATOM 0 HG3 ARG A 7 -21.408 11.216 12.114 1.00 13.11 H new ATOM 0 HD2 ARG A 7 -19.364 12.276 13.041 1.00 43.01 H new ATOM 0 HD3 ARG A 7 -18.435 11.738 11.655 1.00 43.01 H new ATOM 0 HE ARG A 7 -20.518 13.233 10.551 1.00 65.35 H new ATOM 0 HH11 ARG A 7 -17.943 13.832 12.928 1.00 2.11 H new ATOM 0 HH12 ARG A 7 -17.826 15.549 12.528 1.00 2.11 H new ATOM 0 HH21 ARG A 7 -20.318 15.425 10.043 1.00 53.23 H new ATOM 0 HH22 ARG A 7 -19.160 16.441 10.909 1.00 53.23 H new ATOM 104 N ARG A 8 -20.163 7.252 10.288 1.00 74.43 N ATOM 105 CA ARG A 8 -20.214 6.707 8.928 1.00 75.32 C ATOM 106 C ARG A 8 -19.243 5.523 8.831 1.00 20.52 C ATOM 107 O ARG A 8 -18.182 5.529 9.471 1.00 41.52 O ATOM 108 CB ARG A 8 -19.857 7.801 7.877 1.00 43.42 C ATOM 109 CG ARG A 8 -18.412 8.359 7.961 1.00 14.54 C ATOM 110 CD ARG A 8 -18.114 9.415 6.879 1.00 13.00 C ATOM 111 NE ARG A 8 -18.454 8.937 5.518 1.00 23.41 N ATOM 112 CZ ARG A 8 -17.809 9.269 4.383 1.00 4.21 C ATOM 113 NH1 ARG A 8 -16.743 10.076 4.395 1.00 32.23 N ATOM 114 NH2 ARG A 8 -18.259 8.801 3.228 1.00 43.12 N ATOM 0 H ARG A 8 -19.328 6.971 10.802 1.00 74.43 H new ATOM 0 HA ARG A 8 -21.227 6.366 8.713 1.00 75.32 H new ATOM 0 HB2 ARG A 8 -20.011 7.387 6.880 1.00 43.42 H new ATOM 0 HB3 ARG A 8 -20.556 8.630 7.989 1.00 43.42 H new ATOM 0 HG2 ARG A 8 -18.255 8.800 8.945 1.00 14.54 H new ATOM 0 HG3 ARG A 8 -17.704 7.536 7.864 1.00 14.54 H new ATOM 0 HD2 ARG A 8 -18.678 10.322 7.095 1.00 13.00 H new ATOM 0 HD3 ARG A 8 -17.058 9.681 6.915 1.00 13.00 H new ATOM 0 HE ARG A 8 -19.246 8.300 5.433 1.00 23.41 H new ATOM 0 HH11 ARG A 8 -16.401 10.455 5.278 1.00 32.23 H new ATOM 0 HH12 ARG A 8 -16.272 10.312 3.521 1.00 32.23 H new ATOM 0 HH21 ARG A 8 -19.082 8.199 3.208 1.00 43.12 H new ATOM 0 HH22 ARG A 8 -17.782 9.043 2.359 1.00 43.12 H new ATOM 128 N VAL A 9 -19.617 4.500 8.052 1.00 2.21 N ATOM 129 CA VAL A 9 -18.737 3.360 7.755 1.00 62.14 C ATOM 130 C VAL A 9 -18.077 3.607 6.389 1.00 50.05 C ATOM 131 O VAL A 9 -18.619 3.242 5.339 1.00 32.01 O ATOM 132 CB VAL A 9 -19.510 1.984 7.777 1.00 12.21 C ATOM 133 CG1 VAL A 9 -18.552 0.784 7.575 1.00 22.12 C ATOM 134 CG2 VAL A 9 -20.329 1.829 9.081 1.00 32.40 C ATOM 0 H VAL A 9 -20.535 4.438 7.611 1.00 2.21 H new ATOM 0 HA VAL A 9 -17.976 3.286 8.532 1.00 62.14 H new ATOM 0 HB VAL A 9 -20.206 1.988 6.938 1.00 12.21 H new ATOM 0 HG11 VAL A 9 -19.122 -0.145 7.596 1.00 22.12 H new ATOM 0 HG12 VAL A 9 -18.048 0.878 6.613 1.00 22.12 H new ATOM 0 HG13 VAL A 9 -17.810 0.772 8.373 1.00 22.12 H new ATOM 0 HG21 VAL A 9 -20.852 0.873 9.071 1.00 32.40 H new ATOM 0 HG22 VAL A 9 -19.658 1.866 9.939 1.00 32.40 H new ATOM 0 HG23 VAL A 9 -21.055 2.639 9.153 1.00 32.40 H new ATOM 144 N GLY A 10 -16.950 4.329 6.423 1.00 51.35 N ATOM 145 CA GLY A 10 -16.160 4.624 5.227 1.00 42.45 C ATOM 146 C GLY A 10 -14.910 3.758 5.162 1.00 55.24 C ATOM 147 O GLY A 10 -14.345 3.425 6.216 1.00 54.12 O ATOM 0 H GLY A 10 -16.563 4.723 7.280 1.00 51.35 H new ATOM 0 HA2 GLY A 10 -16.767 4.457 4.337 1.00 42.45 H new ATOM 0 HA3 GLY A 10 -15.876 5.676 5.226 1.00 42.45 H new ATOM 151 N LEU A 11 -14.480 3.374 3.937 1.00 63.50 N ATOM 152 CA LEU A 11 -13.193 2.687 3.744 1.00 2.00 C ATOM 153 C LEU A 11 -12.053 3.641 4.111 1.00 0.02 C ATOM 154 O LEU A 11 -11.973 4.750 3.583 1.00 33.11 O ATOM 155 CB LEU A 11 -13.006 2.171 2.287 1.00 23.44 C ATOM 156 CG LEU A 11 -13.934 1.002 1.836 1.00 22.32 C ATOM 157 CD1 LEU A 11 -13.556 0.517 0.419 1.00 52.32 C ATOM 158 CD2 LEU A 11 -13.912 -0.166 2.847 1.00 21.04 C ATOM 0 H LEU A 11 -15.005 3.529 3.077 1.00 63.50 H new ATOM 0 HA LEU A 11 -13.182 1.813 4.395 1.00 2.00 H new ATOM 0 HB2 LEU A 11 -13.158 3.009 1.607 1.00 23.44 H new ATOM 0 HB3 LEU A 11 -11.971 1.849 2.170 1.00 23.44 H new ATOM 0 HG LEU A 11 -14.954 1.385 1.805 1.00 22.32 H new ATOM 0 HD11 LEU A 11 -14.217 -0.299 0.125 1.00 52.32 H new ATOM 0 HD12 LEU A 11 -13.660 1.341 -0.287 1.00 52.32 H new ATOM 0 HD13 LEU A 11 -12.524 0.166 0.418 1.00 52.32 H new ATOM 0 HD21 LEU A 11 -14.571 -0.961 2.498 1.00 21.04 H new ATOM 0 HD22 LEU A 11 -12.896 -0.550 2.937 1.00 21.04 H new ATOM 0 HD23 LEU A 11 -14.254 0.188 3.819 1.00 21.04 H new ATOM 170 N SER A 12 -11.217 3.214 5.052 1.00 10.31 N ATOM 171 CA SER A 12 -9.992 3.925 5.433 1.00 52.34 C ATOM 172 C SER A 12 -8.795 3.112 4.923 1.00 51.02 C ATOM 173 O SER A 12 -8.871 1.877 4.861 1.00 1.11 O ATOM 174 CB SER A 12 -9.941 4.114 6.970 1.00 24.11 C ATOM 175 OG SER A 12 -10.133 2.884 7.653 1.00 32.22 O ATOM 0 H SER A 12 -11.369 2.355 5.580 1.00 10.31 H new ATOM 0 HA SER A 12 -9.967 4.920 4.988 1.00 52.34 H new ATOM 0 HB2 SER A 12 -8.979 4.542 7.253 1.00 24.11 H new ATOM 0 HB3 SER A 12 -10.709 4.825 7.276 1.00 24.11 H new ATOM 0 HG SER A 12 -10.094 3.037 8.620 1.00 32.22 H new ATOM 181 N CYS A 13 -7.727 3.815 4.504 1.00 54.33 N ATOM 182 CA CYS A 13 -6.452 3.190 4.123 1.00 64.12 C ATOM 183 C CYS A 13 -5.929 2.324 5.271 1.00 42.31 C ATOM 184 O CYS A 13 -5.792 2.812 6.405 1.00 43.35 O ATOM 185 CB CYS A 13 -5.418 4.275 3.772 1.00 40.14 C ATOM 186 SG CYS A 13 -3.760 3.662 3.321 1.00 25.33 S ATOM 0 H CYS A 13 -7.726 4.832 4.421 1.00 54.33 H new ATOM 0 HA CYS A 13 -6.616 2.559 3.249 1.00 64.12 H new ATOM 0 HB2 CYS A 13 -5.805 4.867 2.943 1.00 40.14 H new ATOM 0 HB3 CYS A 13 -5.319 4.947 4.624 1.00 40.14 H new ATOM 0 HG CYS A 13 -2.901 4.635 3.400 1.00 25.33 H new ATOM 191 N ALA A 14 -5.676 1.039 4.971 1.00 2.21 N ATOM 192 CA ALA A 14 -5.139 0.054 5.930 1.00 34.25 C ATOM 193 C ALA A 14 -3.613 0.220 6.081 1.00 21.12 C ATOM 194 O ALA A 14 -2.818 -0.715 5.857 1.00 31.11 O ATOM 195 CB ALA A 14 -5.519 -1.360 5.475 1.00 54.24 C ATOM 0 H ALA A 14 -5.840 0.648 4.043 1.00 2.21 H new ATOM 0 HA ALA A 14 -5.577 0.225 6.914 1.00 34.25 H new ATOM 0 HB1 ALA A 14 -5.123 -2.089 6.182 1.00 54.24 H new ATOM 0 HB2 ALA A 14 -6.605 -1.449 5.432 1.00 54.24 H new ATOM 0 HB3 ALA A 14 -5.100 -1.549 4.487 1.00 54.24 H new ATOM 201 N ASN A 15 -3.246 1.443 6.459 1.00 74.32 N ATOM 202 CA ASN A 15 -1.883 1.887 6.684 1.00 74.31 C ATOM 203 C ASN A 15 -1.961 3.300 7.292 1.00 35.03 C ATOM 204 O ASN A 15 -1.911 3.445 8.508 1.00 23.51 O ATOM 205 CB ASN A 15 -1.008 1.863 5.382 1.00 14.41 C ATOM 206 CG ASN A 15 0.344 2.561 5.566 1.00 51.44 C ATOM 207 OD1 ASN A 15 1.277 1.989 6.102 1.00 3.25 O ATOM 208 ND2 ASN A 15 0.472 3.802 5.114 1.00 2.33 N ATOM 0 H ASN A 15 -3.929 2.183 6.623 1.00 74.32 H new ATOM 0 HA ASN A 15 -1.384 1.198 7.366 1.00 74.31 H new ATOM 0 HB2 ASN A 15 -0.841 0.829 5.081 1.00 14.41 H new ATOM 0 HB3 ASN A 15 -1.555 2.346 4.572 1.00 14.41 H new ATOM 0 HD21 ASN A 15 1.361 4.292 5.213 1.00 2.33 H new ATOM 0 HD22 ASN A 15 -0.319 4.266 4.668 1.00 2.33 H new ATOM 215 N CYS A 16 -2.214 4.315 6.436 1.00 53.33 N ATOM 216 CA CYS A 16 -2.054 5.753 6.798 1.00 75.11 C ATOM 217 C CYS A 16 -3.328 6.371 7.413 1.00 3.43 C ATOM 218 O CYS A 16 -3.261 7.487 7.968 1.00 64.53 O ATOM 219 CB CYS A 16 -1.631 6.548 5.539 1.00 51.41 C ATOM 220 SG CYS A 16 -2.820 6.416 4.161 1.00 63.43 S ATOM 0 H CYS A 16 -2.533 4.168 5.478 1.00 53.33 H new ATOM 0 HA CYS A 16 -1.283 5.812 7.567 1.00 75.11 H new ATOM 0 HB2 CYS A 16 -1.511 7.598 5.805 1.00 51.41 H new ATOM 0 HB3 CYS A 16 -0.657 6.191 5.204 1.00 51.41 H new ATOM 0 HG CYS A 16 -2.182 6.140 3.062 1.00 63.43 H new ATOM 225 N GLN A 17 -4.459 5.642 7.305 1.00 61.40 N ATOM 226 CA GLN A 17 -5.792 6.086 7.760 1.00 2.03 C ATOM 227 C GLN A 17 -6.272 7.333 6.969 1.00 60.12 C ATOM 228 O GLN A 17 -6.099 8.478 7.420 1.00 22.34 O ATOM 229 CB GLN A 17 -5.844 6.353 9.305 1.00 44.34 C ATOM 230 CG GLN A 17 -5.484 5.153 10.207 1.00 71.55 C ATOM 231 CD GLN A 17 -5.551 5.492 11.707 1.00 71.02 C ATOM 232 OE1 GLN A 17 -4.560 5.913 12.312 1.00 25.14 O ATOM 233 NE2 GLN A 17 -6.723 5.332 12.312 1.00 22.33 N ATOM 0 H GLN A 17 -4.470 4.710 6.891 1.00 61.40 H new ATOM 0 HA GLN A 17 -6.477 5.263 7.555 1.00 2.03 H new ATOM 0 HB2 GLN A 17 -5.165 7.173 9.536 1.00 44.34 H new ATOM 0 HB3 GLN A 17 -6.848 6.689 9.563 1.00 44.34 H new ATOM 0 HG2 GLN A 17 -6.164 4.328 9.995 1.00 71.55 H new ATOM 0 HG3 GLN A 17 -4.479 4.809 9.962 1.00 71.55 H new ATOM 0 HE21 GLN A 17 -7.524 4.982 11.787 1.00 22.33 H new ATOM 0 HE22 GLN A 17 -6.821 5.559 13.302 1.00 22.33 H new ATOM 242 N THR A 18 -6.825 7.104 5.763 1.00 51.53 N ATOM 243 CA THR A 18 -7.468 8.160 4.957 1.00 30.13 C ATOM 244 C THR A 18 -8.765 7.594 4.356 1.00 74.14 C ATOM 245 O THR A 18 -8.751 6.523 3.738 1.00 45.44 O ATOM 246 CB THR A 18 -6.515 8.746 3.839 1.00 34.04 C ATOM 247 OG1 THR A 18 -7.158 9.828 3.148 1.00 3.40 O ATOM 248 CG2 THR A 18 -6.051 7.697 2.808 1.00 13.21 C ATOM 0 H THR A 18 -6.839 6.185 5.321 1.00 51.53 H new ATOM 0 HA THR A 18 -7.698 9.003 5.609 1.00 30.13 H new ATOM 0 HB THR A 18 -5.627 9.098 4.364 1.00 34.04 H new ATOM 0 HG1 THR A 18 -7.513 9.505 2.294 1.00 3.40 H new ATOM 0 HG21 THR A 18 -5.401 8.172 2.073 1.00 13.21 H new ATOM 0 HG22 THR A 18 -5.504 6.904 3.317 1.00 13.21 H new ATOM 0 HG23 THR A 18 -6.920 7.273 2.304 1.00 13.21 H new ATOM 256 N THR A 19 -9.889 8.286 4.592 1.00 70.11 N ATOM 257 CA THR A 19 -11.230 7.814 4.192 1.00 45.44 C ATOM 258 C THR A 19 -11.551 8.146 2.719 1.00 54.24 C ATOM 259 O THR A 19 -12.478 7.564 2.138 1.00 5.05 O ATOM 260 CB THR A 19 -12.329 8.415 5.137 1.00 52.14 C ATOM 261 OG1 THR A 19 -12.133 9.835 5.252 1.00 53.43 O ATOM 262 CG2 THR A 19 -12.291 7.770 6.545 1.00 22.12 C ATOM 0 H THR A 19 -9.898 9.189 5.065 1.00 70.11 H new ATOM 0 HA THR A 19 -11.230 6.728 4.288 1.00 45.44 H new ATOM 0 HB THR A 19 -13.304 8.202 4.699 1.00 52.14 H new ATOM 0 HG1 THR A 19 -12.819 10.213 5.840 1.00 53.43 H new ATOM 0 HG21 THR A 19 -13.067 8.213 7.169 1.00 22.12 H new ATOM 0 HG22 THR A 19 -12.463 6.697 6.459 1.00 22.12 H new ATOM 0 HG23 THR A 19 -11.316 7.945 6.999 1.00 22.12 H new ATOM 270 N THR A 20 -10.787 9.084 2.125 1.00 31.34 N ATOM 271 CA THR A 20 -10.956 9.491 0.715 1.00 62.44 C ATOM 272 C THR A 20 -9.612 9.405 -0.034 1.00 35.13 C ATOM 273 O THR A 20 -8.560 9.780 0.506 1.00 33.25 O ATOM 274 CB THR A 20 -11.551 10.944 0.596 1.00 15.30 C ATOM 275 OG1 THR A 20 -10.737 11.875 1.321 1.00 60.12 O ATOM 276 CG2 THR A 20 -12.995 11.028 1.124 1.00 33.22 C ATOM 0 H THR A 20 -10.037 9.580 2.607 1.00 31.34 H new ATOM 0 HA THR A 20 -11.665 8.802 0.257 1.00 62.44 H new ATOM 0 HB THR A 20 -11.560 11.195 -0.465 1.00 15.30 H new ATOM 0 HG1 THR A 20 -11.116 12.775 1.238 1.00 60.12 H new ATOM 0 HG21 THR A 20 -13.361 12.049 1.021 1.00 33.22 H new ATOM 0 HG22 THR A 20 -13.632 10.354 0.551 1.00 33.22 H new ATOM 0 HG23 THR A 20 -13.015 10.740 2.175 1.00 33.22 H new ATOM 284 N THR A 21 -9.673 8.893 -1.276 1.00 50.04 N ATOM 285 CA THR A 21 -8.529 8.799 -2.201 1.00 64.13 C ATOM 286 C THR A 21 -9.060 8.584 -3.631 1.00 23.41 C ATOM 287 O THR A 21 -10.243 8.261 -3.822 1.00 34.25 O ATOM 288 CB THR A 21 -7.538 7.639 -1.811 1.00 70.34 C ATOM 289 OG1 THR A 21 -6.389 7.644 -2.675 1.00 30.55 O ATOM 290 CG2 THR A 21 -8.205 6.257 -1.878 1.00 12.10 C ATOM 0 H THR A 21 -10.537 8.525 -1.673 1.00 50.04 H new ATOM 0 HA THR A 21 -7.966 9.730 -2.140 1.00 64.13 H new ATOM 0 HB THR A 21 -7.233 7.823 -0.781 1.00 70.34 H new ATOM 0 HG1 THR A 21 -6.047 6.731 -2.770 1.00 30.55 H new ATOM 0 HG21 THR A 21 -7.482 5.490 -1.601 1.00 12.10 H new ATOM 0 HG22 THR A 21 -9.049 6.226 -1.189 1.00 12.10 H new ATOM 0 HG23 THR A 21 -8.558 6.072 -2.892 1.00 12.10 H new ATOM 298 N THR A 22 -8.183 8.762 -4.625 1.00 43.25 N ATOM 299 CA THR A 22 -8.529 8.598 -6.047 1.00 4.33 C ATOM 300 C THR A 22 -8.711 7.106 -6.413 1.00 51.44 C ATOM 301 O THR A 22 -9.596 6.755 -7.208 1.00 23.00 O ATOM 302 CB THR A 22 -7.423 9.245 -6.949 1.00 50.33 C ATOM 303 OG1 THR A 22 -7.223 10.615 -6.557 1.00 14.14 O ATOM 304 CG2 THR A 22 -7.777 9.198 -8.450 1.00 11.32 C ATOM 0 H THR A 22 -7.210 9.025 -4.469 1.00 43.25 H new ATOM 0 HA THR A 22 -9.477 9.105 -6.224 1.00 4.33 H new ATOM 0 HB THR A 22 -6.512 8.663 -6.806 1.00 50.33 H new ATOM 0 HG1 THR A 22 -6.530 11.019 -7.120 1.00 14.14 H new ATOM 0 HG21 THR A 22 -6.976 9.660 -9.027 1.00 11.32 H new ATOM 0 HG22 THR A 22 -7.898 8.161 -8.763 1.00 11.32 H new ATOM 0 HG23 THR A 22 -8.707 9.740 -8.622 1.00 11.32 H new ATOM 312 N LEU A 23 -7.897 6.236 -5.789 1.00 74.11 N ATOM 313 CA LEU A 23 -7.807 4.815 -6.170 1.00 31.02 C ATOM 314 C LEU A 23 -7.587 3.936 -4.923 1.00 43.04 C ATOM 315 O LEU A 23 -6.645 4.165 -4.157 1.00 33.01 O ATOM 316 CB LEU A 23 -6.645 4.628 -7.191 1.00 71.24 C ATOM 317 CG LEU A 23 -6.422 3.186 -7.755 1.00 23.44 C ATOM 318 CD1 LEU A 23 -7.657 2.686 -8.525 1.00 44.24 C ATOM 319 CD2 LEU A 23 -5.150 3.124 -8.636 1.00 4.13 C ATOM 0 H LEU A 23 -7.288 6.495 -5.013 1.00 74.11 H new ATOM 0 HA LEU A 23 -8.742 4.505 -6.636 1.00 31.02 H new ATOM 0 HB2 LEU A 23 -6.822 5.298 -8.033 1.00 71.24 H new ATOM 0 HB3 LEU A 23 -5.720 4.953 -6.715 1.00 71.24 H new ATOM 0 HG LEU A 23 -6.274 2.519 -6.906 1.00 23.44 H new ATOM 0 HD11 LEU A 23 -7.468 1.681 -8.903 1.00 44.24 H new ATOM 0 HD12 LEU A 23 -8.519 2.666 -7.858 1.00 44.24 H new ATOM 0 HD13 LEU A 23 -7.861 3.356 -9.360 1.00 44.24 H new ATOM 0 HD21 LEU A 23 -5.019 2.110 -9.015 1.00 4.13 H new ATOM 0 HD22 LEU A 23 -5.253 3.814 -9.473 1.00 4.13 H new ATOM 0 HD23 LEU A 23 -4.281 3.404 -8.041 1.00 4.13 H new ATOM 331 N TRP A 24 -8.483 2.952 -4.727 1.00 43.41 N ATOM 332 CA TRP A 24 -8.361 1.930 -3.670 1.00 31.34 C ATOM 333 C TRP A 24 -7.653 0.686 -4.231 1.00 72.22 C ATOM 334 O TRP A 24 -8.056 0.142 -5.269 1.00 41.44 O ATOM 335 CB TRP A 24 -9.755 1.554 -3.095 1.00 12.04 C ATOM 336 CG TRP A 24 -10.356 2.657 -2.257 1.00 12.11 C ATOM 337 CD1 TRP A 24 -11.393 3.495 -2.580 1.00 51.13 C ATOM 338 CD2 TRP A 24 -9.910 3.060 -0.953 1.00 14.21 C ATOM 339 NE1 TRP A 24 -11.613 4.383 -1.556 1.00 54.04 N ATOM 340 CE2 TRP A 24 -10.720 4.134 -0.546 1.00 35.31 C ATOM 341 CE3 TRP A 24 -8.902 2.607 -0.092 1.00 33.10 C ATOM 342 CZ2 TRP A 24 -10.547 4.771 0.680 1.00 11.22 C ATOM 343 CZ3 TRP A 24 -8.734 3.233 1.122 1.00 42.12 C ATOM 344 CH2 TRP A 24 -9.551 4.305 1.498 1.00 64.43 C ATOM 0 H TRP A 24 -9.319 2.842 -5.302 1.00 43.41 H new ATOM 0 HA TRP A 24 -7.766 2.341 -2.854 1.00 31.34 H new ATOM 0 HB2 TRP A 24 -10.431 1.318 -3.917 1.00 12.04 H new ATOM 0 HB3 TRP A 24 -9.663 0.652 -2.490 1.00 12.04 H new ATOM 0 HD1 TRP A 24 -11.953 3.461 -3.503 1.00 51.13 H new ATOM 0 HE1 TRP A 24 -12.327 5.112 -1.548 1.00 54.04 H new ATOM 0 HE3 TRP A 24 -8.268 1.781 -0.376 1.00 33.10 H new ATOM 0 HZ2 TRP A 24 -11.173 5.600 0.975 1.00 11.22 H new ATOM 0 HZ3 TRP A 24 -7.960 2.892 1.794 1.00 42.12 H new ATOM 0 HH2 TRP A 24 -9.393 4.777 2.457 1.00 64.43 H new ATOM 355 N ARG A 25 -6.596 0.258 -3.529 1.00 52.04 N ATOM 356 CA ARG A 25 -5.728 -0.866 -3.923 1.00 50.13 C ATOM 357 C ARG A 25 -5.549 -1.828 -2.745 1.00 1.20 C ATOM 358 O ARG A 25 -5.954 -1.537 -1.621 1.00 10.31 O ATOM 359 CB ARG A 25 -4.347 -0.332 -4.380 1.00 42.20 C ATOM 360 CG ARG A 25 -4.398 0.547 -5.645 1.00 74.03 C ATOM 361 CD ARG A 25 -3.024 1.100 -6.020 1.00 15.11 C ATOM 362 NE ARG A 25 -2.041 0.045 -6.294 1.00 12.40 N ATOM 363 CZ ARG A 25 -0.738 0.253 -6.540 1.00 3.52 C ATOM 364 NH1 ARG A 25 -0.228 1.483 -6.541 1.00 3.53 N ATOM 365 NH2 ARG A 25 0.047 -0.781 -6.783 1.00 14.21 N ATOM 0 H ARG A 25 -6.312 0.692 -2.651 1.00 52.04 H new ATOM 0 HA ARG A 25 -6.195 -1.400 -4.750 1.00 50.13 H new ATOM 0 HB2 ARG A 25 -3.906 0.245 -3.567 1.00 42.20 H new ATOM 0 HB3 ARG A 25 -3.686 -1.178 -4.565 1.00 42.20 H new ATOM 0 HG2 ARG A 25 -4.791 -0.038 -6.476 1.00 74.03 H new ATOM 0 HG3 ARG A 25 -5.089 1.374 -5.483 1.00 74.03 H new ATOM 0 HD2 ARG A 25 -3.121 1.737 -6.899 1.00 15.11 H new ATOM 0 HD3 ARG A 25 -2.658 1.730 -5.209 1.00 15.11 H new ATOM 0 HE ARG A 25 -2.373 -0.919 -6.298 1.00 12.40 H new ATOM 0 HH11 ARG A 25 -0.830 2.285 -6.353 1.00 3.53 H new ATOM 0 HH12 ARG A 25 0.764 1.623 -6.730 1.00 3.53 H new ATOM 0 HH21 ARG A 25 -0.339 -1.725 -6.782 1.00 14.21 H new ATOM 0 HH22 ARG A 25 1.039 -0.635 -6.971 1.00 14.21 H new ATOM 379 N ARG A 26 -4.946 -2.994 -3.026 1.00 72.24 N ATOM 380 CA ARG A 26 -4.637 -4.018 -2.011 1.00 43.54 C ATOM 381 C ARG A 26 -3.119 -4.078 -1.832 1.00 35.23 C ATOM 382 O ARG A 26 -2.385 -4.204 -2.818 1.00 11.32 O ATOM 383 CB ARG A 26 -5.197 -5.423 -2.415 1.00 32.02 C ATOM 384 CG ARG A 26 -6.747 -5.559 -2.383 1.00 12.10 C ATOM 385 CD ARG A 26 -7.458 -4.745 -3.480 1.00 15.13 C ATOM 386 NE ARG A 26 -8.913 -4.710 -3.322 1.00 42.53 N ATOM 387 CZ ARG A 26 -9.747 -3.952 -4.056 1.00 42.45 C ATOM 388 NH1 ARG A 26 -9.277 -3.150 -5.022 1.00 62.22 N ATOM 389 NH2 ARG A 26 -11.044 -3.992 -3.817 1.00 72.01 N ATOM 0 H ARG A 26 -4.657 -3.256 -3.968 1.00 72.24 H new ATOM 0 HA ARG A 26 -5.118 -3.744 -1.072 1.00 43.54 H new ATOM 0 HB2 ARG A 26 -4.849 -5.658 -3.421 1.00 32.02 H new ATOM 0 HB3 ARG A 26 -4.770 -6.171 -1.747 1.00 32.02 H new ATOM 0 HG2 ARG A 26 -7.014 -6.610 -2.491 1.00 12.10 H new ATOM 0 HG3 ARG A 26 -7.112 -5.236 -1.408 1.00 12.10 H new ATOM 0 HD2 ARG A 26 -7.074 -3.725 -3.473 1.00 15.13 H new ATOM 0 HD3 ARG A 26 -7.215 -5.170 -4.454 1.00 15.13 H new ATOM 0 HE ARG A 26 -9.325 -5.304 -2.602 1.00 42.53 H new ATOM 0 HH11 ARG A 26 -8.275 -3.109 -5.208 1.00 62.22 H new ATOM 0 HH12 ARG A 26 -9.921 -2.581 -5.571 1.00 62.22 H new ATOM 0 HH21 ARG A 26 -11.408 -4.595 -3.079 1.00 72.01 H new ATOM 0 HH22 ARG A 26 -11.682 -3.420 -4.370 1.00 72.01 H new ATOM 403 N ASN A 27 -2.659 -3.980 -0.575 1.00 30.14 N ATOM 404 CA ASN A 27 -1.224 -4.073 -0.232 1.00 12.12 C ATOM 405 C ASN A 27 -0.728 -5.543 -0.333 1.00 64.42 C ATOM 406 O ASN A 27 -1.440 -6.410 -0.849 1.00 62.04 O ATOM 407 CB ASN A 27 -0.955 -3.447 1.182 1.00 62.12 C ATOM 408 CG ASN A 27 -1.704 -4.108 2.354 1.00 22.43 C ATOM 409 OD1 ASN A 27 -2.069 -5.278 2.313 1.00 74.33 O ATOM 410 ND2 ASN A 27 -1.903 -3.364 3.435 1.00 63.34 N ATOM 0 H ASN A 27 -3.265 -3.835 0.232 1.00 30.14 H new ATOM 0 HA ASN A 27 -0.649 -3.494 -0.955 1.00 12.12 H new ATOM 0 HB2 ASN A 27 0.115 -3.496 1.384 1.00 62.12 H new ATOM 0 HB3 ASN A 27 -1.225 -2.392 1.150 1.00 62.12 H new ATOM 0 HD21 ASN A 27 -2.367 -3.764 4.251 1.00 63.34 H new ATOM 0 HD22 ASN A 27 -1.592 -2.393 3.450 1.00 63.34 H new ATOM 417 N ALA A 28 0.495 -5.807 0.170 1.00 71.20 N ATOM 418 CA ALA A 28 1.129 -7.154 0.148 1.00 21.12 C ATOM 419 C ALA A 28 0.284 -8.227 0.873 1.00 63.30 C ATOM 420 O ALA A 28 0.385 -9.418 0.572 1.00 33.11 O ATOM 421 CB ALA A 28 2.531 -7.072 0.772 1.00 44.11 C ATOM 0 H ALA A 28 1.078 -5.093 0.606 1.00 71.20 H new ATOM 0 HA ALA A 28 1.199 -7.464 -0.895 1.00 21.12 H new ATOM 0 HB1 ALA A 28 2.995 -8.058 0.756 1.00 44.11 H new ATOM 0 HB2 ALA A 28 3.143 -6.374 0.201 1.00 44.11 H new ATOM 0 HB3 ALA A 28 2.451 -6.726 1.802 1.00 44.11 H new ATOM 427 N GLU A 29 -0.546 -7.768 1.825 1.00 20.11 N ATOM 428 CA GLU A 29 -1.399 -8.627 2.676 1.00 44.23 C ATOM 429 C GLU A 29 -2.840 -8.733 2.124 1.00 71.01 C ATOM 430 O GLU A 29 -3.626 -9.566 2.594 1.00 42.24 O ATOM 431 CB GLU A 29 -1.410 -8.037 4.104 1.00 12.53 C ATOM 432 CG GLU A 29 -0.010 -7.918 4.746 1.00 3.34 C ATOM 433 CD GLU A 29 -0.043 -7.305 6.151 1.00 4.41 C ATOM 434 OE1 GLU A 29 -0.689 -7.898 7.043 1.00 4.22 O ATOM 435 OE2 GLU A 29 0.569 -6.233 6.372 1.00 41.42 O ATOM 0 H GLU A 29 -0.647 -6.774 2.031 1.00 20.11 H new ATOM 0 HA GLU A 29 -0.990 -9.637 2.685 1.00 44.23 H new ATOM 0 HB2 GLU A 29 -1.870 -7.049 4.074 1.00 12.53 H new ATOM 0 HB3 GLU A 29 -2.038 -8.662 4.739 1.00 12.53 H new ATOM 0 HG2 GLU A 29 0.444 -8.907 4.798 1.00 3.34 H new ATOM 0 HG3 GLU A 29 0.627 -7.308 4.105 1.00 3.34 H new ATOM 442 N GLY A 30 -3.176 -7.873 1.141 1.00 74.43 N ATOM 443 CA GLY A 30 -4.515 -7.857 0.526 1.00 10.43 C ATOM 444 C GLY A 30 -5.473 -6.871 1.189 1.00 73.13 C ATOM 445 O GLY A 30 -6.671 -6.861 0.881 1.00 0.45 O ATOM 0 H GLY A 30 -2.535 -7.179 0.756 1.00 74.43 H new ATOM 0 HA2 GLY A 30 -4.419 -7.605 -0.530 1.00 10.43 H new ATOM 0 HA3 GLY A 30 -4.943 -8.858 0.577 1.00 10.43 H new ATOM 449 N GLU A 31 -4.933 -6.035 2.092 1.00 62.33 N ATOM 450 CA GLU A 31 -5.702 -5.026 2.849 1.00 31.13 C ATOM 451 C GLU A 31 -5.968 -3.769 1.983 1.00 0.03 C ATOM 452 O GLU A 31 -5.071 -3.338 1.238 1.00 42.11 O ATOM 453 CB GLU A 31 -4.926 -4.638 4.135 1.00 12.13 C ATOM 454 CG GLU A 31 -4.585 -5.809 5.074 1.00 23.15 C ATOM 455 CD GLU A 31 -5.820 -6.536 5.636 1.00 4.40 C ATOM 456 OE1 GLU A 31 -6.569 -5.929 6.436 1.00 51.05 O ATOM 457 OE2 GLU A 31 -6.042 -7.718 5.294 1.00 43.21 O ATOM 0 H GLU A 31 -3.939 -6.039 2.321 1.00 62.33 H new ATOM 0 HA GLU A 31 -6.665 -5.455 3.124 1.00 31.13 H new ATOM 0 HB2 GLU A 31 -3.999 -4.144 3.845 1.00 12.13 H new ATOM 0 HB3 GLU A 31 -5.516 -3.908 4.690 1.00 12.13 H new ATOM 0 HG2 GLU A 31 -3.967 -6.527 4.535 1.00 23.15 H new ATOM 0 HG3 GLU A 31 -3.987 -5.434 5.904 1.00 23.15 H new ATOM 464 N PRO A 32 -7.199 -3.153 2.079 1.00 21.13 N ATOM 465 CA PRO A 32 -7.575 -1.988 1.252 1.00 63.35 C ATOM 466 C PRO A 32 -6.841 -0.689 1.682 1.00 34.55 C ATOM 467 O PRO A 32 -7.257 0.020 2.608 1.00 35.10 O ATOM 468 CB PRO A 32 -9.112 -1.888 1.445 1.00 64.44 C ATOM 469 CG PRO A 32 -9.364 -2.467 2.807 1.00 73.15 C ATOM 470 CD PRO A 32 -8.314 -3.557 2.996 1.00 21.40 C ATOM 0 HA PRO A 32 -7.289 -2.110 0.207 1.00 63.35 H new ATOM 0 HB2 PRO A 32 -9.452 -0.854 1.385 1.00 64.44 H new ATOM 0 HB3 PRO A 32 -9.645 -2.444 0.674 1.00 64.44 H new ATOM 0 HG2 PRO A 32 -9.277 -1.702 3.579 1.00 73.15 H new ATOM 0 HG3 PRO A 32 -10.371 -2.878 2.877 1.00 73.15 H new ATOM 0 HD2 PRO A 32 -7.978 -3.612 4.032 1.00 21.40 H new ATOM 0 HD3 PRO A 32 -8.708 -4.539 2.736 1.00 21.40 H new ATOM 478 N VAL A 33 -5.701 -0.437 1.032 1.00 3.22 N ATOM 479 CA VAL A 33 -4.922 0.800 1.198 1.00 10.24 C ATOM 480 C VAL A 33 -5.258 1.799 0.076 1.00 52.45 C ATOM 481 O VAL A 33 -5.835 1.422 -0.951 1.00 42.30 O ATOM 482 CB VAL A 33 -3.371 0.503 1.205 1.00 33.23 C ATOM 483 CG1 VAL A 33 -2.973 -0.333 2.440 1.00 34.32 C ATOM 484 CG2 VAL A 33 -2.901 -0.182 -0.109 1.00 60.23 C ATOM 0 H VAL A 33 -5.286 -1.091 0.368 1.00 3.22 H new ATOM 0 HA VAL A 33 -5.191 1.236 2.160 1.00 10.24 H new ATOM 0 HB VAL A 33 -2.860 1.464 1.265 1.00 33.23 H new ATOM 0 HG11 VAL A 33 -1.900 -0.523 2.420 1.00 34.32 H new ATOM 0 HG12 VAL A 33 -3.228 0.215 3.347 1.00 34.32 H new ATOM 0 HG13 VAL A 33 -3.510 -1.281 2.426 1.00 34.32 H new ATOM 0 HG21 VAL A 33 -1.828 -0.367 -0.059 1.00 60.23 H new ATOM 0 HG22 VAL A 33 -3.427 -1.128 -0.234 1.00 60.23 H new ATOM 0 HG23 VAL A 33 -3.118 0.469 -0.956 1.00 60.23 H new ATOM 494 N CYS A 34 -4.900 3.071 0.283 1.00 42.11 N ATOM 495 CA CYS A 34 -4.966 4.093 -0.771 1.00 51.33 C ATOM 496 C CYS A 34 -3.815 3.880 -1.769 1.00 30.33 C ATOM 497 O CYS A 34 -2.827 3.193 -1.443 1.00 41.21 O ATOM 498 CB CYS A 34 -4.888 5.499 -0.140 1.00 71.45 C ATOM 499 SG CYS A 34 -3.397 5.774 0.871 1.00 34.23 S ATOM 0 H CYS A 34 -4.559 3.421 1.178 1.00 42.11 H new ATOM 0 HA CYS A 34 -5.912 4.006 -1.306 1.00 51.33 H new ATOM 0 HB2 CYS A 34 -4.919 6.245 -0.934 1.00 71.45 H new ATOM 0 HB3 CYS A 34 -5.770 5.657 0.481 1.00 71.45 H new ATOM 0 HG CYS A 34 -3.141 4.706 1.566 1.00 34.23 H new ATOM 504 N ASN A 35 -3.944 4.489 -2.972 1.00 21.52 N ATOM 505 CA ASN A 35 -2.956 4.338 -4.059 1.00 53.13 C ATOM 506 C ASN A 35 -1.542 4.741 -3.597 1.00 3.30 C ATOM 507 O ASN A 35 -0.598 4.016 -3.855 1.00 73.41 O ATOM 508 CB ASN A 35 -3.358 5.155 -5.316 1.00 22.22 C ATOM 509 CG ASN A 35 -2.393 4.993 -6.506 1.00 31.21 C ATOM 510 OD1 ASN A 35 -1.792 3.938 -6.720 1.00 52.30 O ATOM 511 ND2 ASN A 35 -2.237 6.045 -7.285 1.00 4.04 N ATOM 0 H ASN A 35 -4.730 5.093 -3.212 1.00 21.52 H new ATOM 0 HA ASN A 35 -2.943 3.282 -4.327 1.00 53.13 H new ATOM 0 HB2 ASN A 35 -4.357 4.852 -5.629 1.00 22.22 H new ATOM 0 HB3 ASN A 35 -3.414 6.210 -5.048 1.00 22.22 H new ATOM 0 HD21 ASN A 35 -1.608 5.997 -8.086 1.00 4.04 H new ATOM 0 HD22 ASN A 35 -2.746 6.906 -7.087 1.00 4.04 H new ATOM 518 N ALA A 36 -1.439 5.862 -2.852 1.00 14.12 N ATOM 519 CA ALA A 36 -0.151 6.426 -2.377 1.00 62.52 C ATOM 520 C ALA A 36 0.625 5.459 -1.454 1.00 12.43 C ATOM 521 O ALA A 36 1.857 5.447 -1.459 1.00 54.21 O ATOM 522 CB ALA A 36 -0.408 7.762 -1.665 1.00 40.31 C ATOM 0 H ALA A 36 -2.250 6.407 -2.560 1.00 14.12 H new ATOM 0 HA ALA A 36 0.479 6.586 -3.252 1.00 62.52 H new ATOM 0 HB1 ALA A 36 0.538 8.176 -1.316 1.00 40.31 H new ATOM 0 HB2 ALA A 36 -0.876 8.460 -2.359 1.00 40.31 H new ATOM 0 HB3 ALA A 36 -1.069 7.599 -0.814 1.00 40.31 H new ATOM 528 N CYS A 37 -0.115 4.654 -0.670 1.00 22.40 N ATOM 529 CA CYS A 37 0.477 3.639 0.226 1.00 31.33 C ATOM 530 C CYS A 37 0.846 2.366 -0.571 1.00 24.40 C ATOM 531 O CYS A 37 1.809 1.667 -0.233 1.00 44.52 O ATOM 532 CB CYS A 37 -0.499 3.315 1.384 1.00 32.52 C ATOM 533 SG CYS A 37 -0.924 4.760 2.414 1.00 63.24 S ATOM 0 H CYS A 37 -1.134 4.687 -0.638 1.00 22.40 H new ATOM 0 HA CYS A 37 1.394 4.039 0.659 1.00 31.33 H new ATOM 0 HB2 CYS A 37 -1.415 2.895 0.968 1.00 32.52 H new ATOM 0 HB3 CYS A 37 -0.055 2.547 2.017 1.00 32.52 H new ATOM 0 HG CYS A 37 -1.752 5.525 1.767 1.00 63.24 H new ATOM 538 N GLY A 38 0.064 2.096 -1.638 1.00 4.34 N ATOM 539 CA GLY A 38 0.342 0.999 -2.571 1.00 64.23 C ATOM 540 C GLY A 38 1.545 1.284 -3.477 1.00 22.22 C ATOM 541 O GLY A 38 2.259 0.356 -3.880 1.00 73.12 O ATOM 0 H GLY A 38 -0.772 2.633 -1.870 1.00 4.34 H new ATOM 0 HA2 GLY A 38 0.526 0.085 -2.006 1.00 64.23 H new ATOM 0 HA3 GLY A 38 -0.538 0.821 -3.188 1.00 64.23 H new ATOM 545 N LEU A 39 1.766 2.587 -3.777 1.00 43.41 N ATOM 546 CA LEU A 39 2.923 3.071 -4.559 1.00 41.13 C ATOM 547 C LEU A 39 4.192 2.908 -3.724 1.00 54.31 C ATOM 548 O LEU A 39 5.189 2.362 -4.193 1.00 44.13 O ATOM 549 CB LEU A 39 2.753 4.574 -4.944 1.00 21.54 C ATOM 550 CG LEU A 39 1.591 4.930 -5.922 1.00 24.24 C ATOM 551 CD1 LEU A 39 1.490 6.457 -6.130 1.00 74.31 C ATOM 552 CD2 LEU A 39 1.739 4.196 -7.265 1.00 62.23 C ATOM 0 H LEU A 39 1.140 3.335 -3.479 1.00 43.41 H new ATOM 0 HA LEU A 39 2.991 2.486 -5.476 1.00 41.13 H new ATOM 0 HB2 LEU A 39 2.609 5.144 -4.026 1.00 21.54 H new ATOM 0 HB3 LEU A 39 3.687 4.917 -5.389 1.00 21.54 H new ATOM 0 HG LEU A 39 0.661 4.591 -5.465 1.00 24.24 H new ATOM 0 HD11 LEU A 39 0.672 6.677 -6.816 1.00 74.31 H new ATOM 0 HD12 LEU A 39 1.302 6.943 -5.173 1.00 74.31 H new ATOM 0 HD13 LEU A 39 2.425 6.830 -6.548 1.00 74.31 H new ATOM 0 HD21 LEU A 39 0.912 4.468 -7.921 1.00 62.23 H new ATOM 0 HD22 LEU A 39 2.682 4.480 -7.733 1.00 62.23 H new ATOM 0 HD23 LEU A 39 1.728 3.119 -7.094 1.00 62.23 H new ATOM 564 N TYR A 40 4.102 3.380 -2.464 1.00 2.53 N ATOM 565 CA TYR A 40 5.213 3.377 -1.506 1.00 22.42 C ATOM 566 C TYR A 40 5.695 1.936 -1.248 1.00 3.21 C ATOM 567 O TYR A 40 6.897 1.685 -1.155 1.00 11.41 O ATOM 568 CB TYR A 40 4.768 4.055 -0.178 1.00 43.22 C ATOM 569 CG TYR A 40 5.932 4.516 0.717 1.00 14.40 C ATOM 570 CD1 TYR A 40 6.644 3.619 1.520 1.00 30.41 C ATOM 571 CD2 TYR A 40 6.316 5.858 0.748 1.00 71.54 C ATOM 572 CE1 TYR A 40 7.692 4.045 2.310 1.00 43.04 C ATOM 573 CE2 TYR A 40 7.361 6.287 1.539 1.00 23.02 C ATOM 574 CZ TYR A 40 8.047 5.380 2.317 1.00 61.23 C ATOM 575 OH TYR A 40 9.100 5.810 3.104 1.00 22.41 O ATOM 0 H TYR A 40 3.243 3.778 -2.084 1.00 2.53 H new ATOM 0 HA TYR A 40 6.045 3.943 -1.925 1.00 22.42 H new ATOM 0 HB2 TYR A 40 4.143 4.916 -0.415 1.00 43.22 H new ATOM 0 HB3 TYR A 40 4.148 3.356 0.383 1.00 43.22 H new ATOM 0 HD1 TYR A 40 6.369 2.575 1.522 1.00 30.41 H new ATOM 0 HD2 TYR A 40 5.784 6.575 0.140 1.00 71.54 H new ATOM 0 HE1 TYR A 40 8.233 3.337 2.921 1.00 43.04 H new ATOM 0 HE2 TYR A 40 7.641 7.330 1.549 1.00 23.02 H new ATOM 0 HH TYR A 40 9.219 6.776 2.992 1.00 22.41 H new ATOM 585 N MET A 41 4.726 1.007 -1.145 1.00 70.13 N ATOM 586 CA MET A 41 5.003 -0.423 -0.965 1.00 21.12 C ATOM 587 C MET A 41 5.657 -1.033 -2.214 1.00 3.20 C ATOM 588 O MET A 41 6.616 -1.795 -2.102 1.00 21.52 O ATOM 589 CB MET A 41 3.708 -1.186 -0.578 1.00 43.52 C ATOM 590 CG MET A 41 3.842 -2.722 -0.593 1.00 42.34 C ATOM 591 SD MET A 41 2.539 -3.554 0.326 1.00 22.30 S ATOM 592 CE MET A 41 3.027 -3.210 2.014 1.00 71.21 C ATOM 0 H MET A 41 3.732 1.230 -1.185 1.00 70.13 H new ATOM 0 HA MET A 41 5.715 -0.525 -0.146 1.00 21.12 H new ATOM 0 HB2 MET A 41 3.400 -0.871 0.419 1.00 43.52 H new ATOM 0 HB3 MET A 41 2.912 -0.897 -1.264 1.00 43.52 H new ATOM 0 HG2 MET A 41 3.830 -3.072 -1.625 1.00 42.34 H new ATOM 0 HG3 MET A 41 4.809 -3.000 -0.173 1.00 42.34 H new ATOM 0 HE1 MET A 41 2.497 -3.881 2.690 1.00 71.21 H new ATOM 0 HE2 MET A 41 4.101 -3.361 2.120 1.00 71.21 H new ATOM 0 HE3 MET A 41 2.780 -2.177 2.261 1.00 71.21 H new ATOM 602 N LYS A 42 5.148 -0.679 -3.404 1.00 2.14 N ATOM 603 CA LYS A 42 5.668 -1.211 -4.682 1.00 22.20 C ATOM 604 C LYS A 42 7.108 -0.706 -4.943 1.00 4.43 C ATOM 605 O LYS A 42 7.907 -1.383 -5.591 1.00 52.43 O ATOM 606 CB LYS A 42 4.718 -0.817 -5.845 1.00 31.30 C ATOM 607 CG LYS A 42 5.075 -1.405 -7.230 1.00 71.22 C ATOM 608 CD LYS A 42 4.996 -2.951 -7.273 1.00 71.44 C ATOM 609 CE LYS A 42 5.307 -3.516 -8.671 1.00 44.43 C ATOM 610 NZ LYS A 42 5.179 -5.000 -8.710 1.00 41.42 N ATOM 0 H LYS A 42 4.374 -0.024 -3.512 1.00 2.14 H new ATOM 0 HA LYS A 42 5.707 -2.299 -4.620 1.00 22.20 H new ATOM 0 HB2 LYS A 42 3.707 -1.132 -5.587 1.00 31.30 H new ATOM 0 HB3 LYS A 42 4.703 0.270 -5.925 1.00 31.30 H new ATOM 0 HG2 LYS A 42 4.399 -0.992 -7.979 1.00 71.22 H new ATOM 0 HG3 LYS A 42 6.083 -1.091 -7.502 1.00 71.22 H new ATOM 0 HD2 LYS A 42 5.698 -3.368 -6.551 1.00 71.44 H new ATOM 0 HD3 LYS A 42 3.999 -3.270 -6.969 1.00 71.44 H new ATOM 0 HE2 LYS A 42 4.629 -3.074 -9.401 1.00 44.43 H new ATOM 0 HE3 LYS A 42 6.318 -3.231 -8.961 1.00 44.43 H new ATOM 0 HZ1 LYS A 42 5.396 -5.342 -9.668 1.00 41.42 H new ATOM 0 HZ2 LYS A 42 5.844 -5.424 -8.032 1.00 41.42 H new ATOM 0 HZ3 LYS A 42 4.207 -5.271 -8.458 1.00 41.42 H new ATOM 624 N LEU A 43 7.426 0.483 -4.406 1.00 41.30 N ATOM 625 CA LEU A 43 8.747 1.119 -4.545 1.00 43.34 C ATOM 626 C LEU A 43 9.757 0.603 -3.492 1.00 52.42 C ATOM 627 O LEU A 43 10.915 0.331 -3.822 1.00 34.41 O ATOM 628 CB LEU A 43 8.597 2.665 -4.420 1.00 14.41 C ATOM 629 CG LEU A 43 7.893 3.394 -5.611 1.00 12.21 C ATOM 630 CD1 LEU A 43 7.604 4.873 -5.268 1.00 22.22 C ATOM 631 CD2 LEU A 43 8.730 3.275 -6.902 1.00 43.15 C ATOM 0 H LEU A 43 6.767 1.036 -3.858 1.00 41.30 H new ATOM 0 HA LEU A 43 9.139 0.858 -5.528 1.00 43.34 H new ATOM 0 HB2 LEU A 43 8.039 2.882 -3.509 1.00 14.41 H new ATOM 0 HB3 LEU A 43 9.591 3.096 -4.295 1.00 14.41 H new ATOM 0 HG LEU A 43 6.936 2.902 -5.786 1.00 12.21 H new ATOM 0 HD11 LEU A 43 7.114 5.354 -6.115 1.00 22.22 H new ATOM 0 HD12 LEU A 43 6.953 4.924 -4.396 1.00 22.22 H new ATOM 0 HD13 LEU A 43 8.541 5.386 -5.051 1.00 22.22 H new ATOM 0 HD21 LEU A 43 8.219 3.790 -7.716 1.00 43.15 H new ATOM 0 HD22 LEU A 43 9.709 3.728 -6.744 1.00 43.15 H new ATOM 0 HD23 LEU A 43 8.854 2.223 -7.160 1.00 43.15 H new ATOM 643 N HIS A 44 9.317 0.473 -2.223 1.00 22.14 N ATOM 644 CA HIS A 44 10.239 0.308 -1.063 1.00 74.43 C ATOM 645 C HIS A 44 9.975 -0.993 -0.281 1.00 4.00 C ATOM 646 O HIS A 44 10.592 -1.215 0.771 1.00 42.23 O ATOM 647 CB HIS A 44 10.112 1.540 -0.114 1.00 55.35 C ATOM 648 CG HIS A 44 10.325 2.861 -0.812 1.00 55.45 C ATOM 649 ND1 HIS A 44 11.539 3.234 -1.347 1.00 74.54 N ATOM 650 CD2 HIS A 44 9.460 3.860 -1.129 1.00 23.25 C ATOM 651 CE1 HIS A 44 11.410 4.390 -1.967 1.00 71.32 C ATOM 652 NE2 HIS A 44 10.161 4.785 -1.853 1.00 62.11 N ATOM 0 H HIS A 44 8.329 0.478 -1.968 1.00 22.14 H new ATOM 0 HA HIS A 44 11.253 0.243 -1.456 1.00 74.43 H new ATOM 0 HB2 HIS A 44 9.123 1.535 0.344 1.00 55.35 H new ATOM 0 HB3 HIS A 44 10.838 1.443 0.693 1.00 55.35 H new ATOM 0 HD2 HIS A 44 8.415 3.914 -0.860 1.00 23.25 H new ATOM 0 HE1 HIS A 44 12.197 4.922 -2.481 1.00 71.32 H new ATOM 0 HE2 HIS A 44 9.776 5.645 -2.243 1.00 62.11 H new ATOM 661 N GLY A 45 9.075 -1.851 -0.794 1.00 63.41 N ATOM 662 CA GLY A 45 8.727 -3.122 -0.137 1.00 3.23 C ATOM 663 C GLY A 45 7.719 -2.955 1.001 1.00 10.53 C ATOM 664 O GLY A 45 6.662 -3.596 1.015 1.00 1.02 O ATOM 0 H GLY A 45 8.574 -1.685 -1.667 1.00 63.41 H new ATOM 0 HA2 GLY A 45 8.317 -3.807 -0.879 1.00 3.23 H new ATOM 0 HA3 GLY A 45 9.634 -3.582 0.254 1.00 3.23 H new ATOM 668 N VAL A 46 8.066 -2.078 1.952 1.00 54.44 N ATOM 669 CA VAL A 46 7.263 -1.798 3.156 1.00 61.00 C ATOM 670 C VAL A 46 6.167 -0.739 2.873 1.00 13.34 C ATOM 671 O VAL A 46 6.294 0.023 1.905 1.00 74.05 O ATOM 672 CB VAL A 46 8.197 -1.301 4.321 1.00 41.42 C ATOM 673 CG1 VAL A 46 9.252 -2.365 4.686 1.00 33.12 C ATOM 674 CG2 VAL A 46 8.867 0.058 3.983 1.00 63.23 C ATOM 0 H VAL A 46 8.927 -1.532 1.908 1.00 54.44 H new ATOM 0 HA VAL A 46 6.770 -2.724 3.452 1.00 61.00 H new ATOM 0 HB VAL A 46 7.565 -1.143 5.195 1.00 41.42 H new ATOM 0 HG11 VAL A 46 9.881 -1.991 5.494 1.00 33.12 H new ATOM 0 HG12 VAL A 46 8.751 -3.278 5.009 1.00 33.12 H new ATOM 0 HG13 VAL A 46 9.870 -2.579 3.814 1.00 33.12 H new ATOM 0 HG21 VAL A 46 9.503 0.366 4.813 1.00 63.23 H new ATOM 0 HG22 VAL A 46 9.471 -0.048 3.082 1.00 63.23 H new ATOM 0 HG23 VAL A 46 8.097 0.812 3.817 1.00 63.23 H new ATOM 684 N PRO A 47 5.085 -0.649 3.728 1.00 71.43 N ATOM 685 CA PRO A 47 4.055 0.399 3.581 1.00 33.03 C ATOM 686 C PRO A 47 4.588 1.778 4.040 1.00 53.43 C ATOM 687 O PRO A 47 5.739 1.900 4.487 1.00 61.33 O ATOM 688 CB PRO A 47 2.870 -0.103 4.464 1.00 12.33 C ATOM 689 CG PRO A 47 3.310 -1.393 5.117 1.00 31.03 C ATOM 690 CD PRO A 47 4.806 -1.516 4.910 1.00 70.31 C ATOM 0 HA PRO A 47 3.751 0.550 2.545 1.00 33.03 H new ATOM 0 HB2 PRO A 47 2.611 0.640 5.218 1.00 12.33 H new ATOM 0 HB3 PRO A 47 1.980 -0.264 3.856 1.00 12.33 H new ATOM 0 HG2 PRO A 47 3.068 -1.387 6.180 1.00 31.03 H new ATOM 0 HG3 PRO A 47 2.790 -2.244 4.676 1.00 31.03 H new ATOM 0 HD2 PRO A 47 5.358 -1.182 5.788 1.00 70.31 H new ATOM 0 HD3 PRO A 47 5.099 -2.549 4.724 1.00 70.31 H new ATOM 698 N ARG A 48 3.736 2.814 3.942 1.00 4.22 N ATOM 699 CA ARG A 48 4.134 4.204 4.240 1.00 54.43 C ATOM 700 C ARG A 48 4.181 4.415 5.778 1.00 64.50 C ATOM 701 O ARG A 48 3.129 4.396 6.424 1.00 72.30 O ATOM 702 CB ARG A 48 3.150 5.197 3.552 1.00 13.33 C ATOM 703 CG ARG A 48 3.672 6.641 3.452 1.00 21.53 C ATOM 704 CD ARG A 48 2.653 7.592 2.799 1.00 40.54 C ATOM 705 NE ARG A 48 3.219 8.936 2.597 1.00 14.54 N ATOM 706 CZ ARG A 48 2.518 10.052 2.331 1.00 62.31 C ATOM 707 NH1 ARG A 48 1.187 10.023 2.232 1.00 31.25 N ATOM 708 NH2 ARG A 48 3.165 11.197 2.157 1.00 52.51 N ATOM 0 H ARG A 48 2.762 2.715 3.657 1.00 4.22 H new ATOM 0 HA ARG A 48 5.131 4.397 3.843 1.00 54.43 H new ATOM 0 HB2 ARG A 48 2.928 4.833 2.549 1.00 13.33 H new ATOM 0 HB3 ARG A 48 2.211 5.200 4.105 1.00 13.33 H new ATOM 0 HG2 ARG A 48 3.917 7.005 4.450 1.00 21.53 H new ATOM 0 HG3 ARG A 48 4.596 6.651 2.874 1.00 21.53 H new ATOM 0 HD2 ARG A 48 2.335 7.183 1.840 1.00 40.54 H new ATOM 0 HD3 ARG A 48 1.765 7.661 3.427 1.00 40.54 H new ATOM 0 HE ARG A 48 4.233 9.029 2.665 1.00 14.54 H new ATOM 0 HH11 ARG A 48 0.685 9.144 2.359 1.00 31.25 H new ATOM 0 HH12 ARG A 48 0.672 10.880 2.030 1.00 31.25 H new ATOM 0 HH21 ARG A 48 4.182 11.223 2.226 1.00 52.51 H new ATOM 0 HH22 ARG A 48 2.645 12.051 1.955 1.00 52.51 H new ATOM 722 N PRO A 49 5.408 4.620 6.382 1.00 32.24 N ATOM 723 CA PRO A 49 5.604 4.584 7.856 1.00 14.21 C ATOM 724 C PRO A 49 4.914 5.755 8.593 1.00 2.10 C ATOM 725 O PRO A 49 4.907 6.895 8.110 1.00 64.45 O ATOM 726 CB PRO A 49 7.148 4.646 8.013 1.00 12.30 C ATOM 727 CG PRO A 49 7.637 5.343 6.779 1.00 1.25 C ATOM 728 CD PRO A 49 6.690 4.924 5.673 1.00 21.10 C ATOM 0 HA PRO A 49 5.155 3.697 8.302 1.00 14.21 H new ATOM 0 HB2 PRO A 49 7.431 5.192 8.913 1.00 12.30 H new ATOM 0 HB3 PRO A 49 7.576 3.647 8.098 1.00 12.30 H new ATOM 0 HG2 PRO A 49 7.631 6.425 6.911 1.00 1.25 H new ATOM 0 HG3 PRO A 49 8.663 5.056 6.547 1.00 1.25 H new ATOM 0 HD2 PRO A 49 6.560 5.718 4.938 1.00 21.10 H new ATOM 0 HD3 PRO A 49 7.065 4.052 5.137 1.00 21.10 H new ATOM 736 N LEU A 50 4.337 5.453 9.767 1.00 13.43 N ATOM 737 CA LEU A 50 3.666 6.441 10.631 1.00 65.12 C ATOM 738 C LEU A 50 4.422 6.582 11.959 1.00 43.44 C ATOM 739 O LEU A 50 5.382 5.845 12.224 1.00 54.33 O ATOM 740 CB LEU A 50 2.195 6.014 10.890 1.00 2.31 C ATOM 741 CG LEU A 50 1.280 5.898 9.635 1.00 53.14 C ATOM 742 CD1 LEU A 50 -0.117 5.396 10.037 1.00 55.25 C ATOM 743 CD2 LEU A 50 1.191 7.239 8.870 1.00 33.14 C ATOM 0 H LEU A 50 4.322 4.507 10.148 1.00 13.43 H new ATOM 0 HA LEU A 50 3.665 7.407 10.126 1.00 65.12 H new ATOM 0 HB2 LEU A 50 2.203 5.050 11.398 1.00 2.31 H new ATOM 0 HB3 LEU A 50 1.746 6.732 11.576 1.00 2.31 H new ATOM 0 HG LEU A 50 1.728 5.170 8.958 1.00 53.14 H new ATOM 0 HD11 LEU A 50 -0.746 5.320 9.150 1.00 55.25 H new ATOM 0 HD12 LEU A 50 -0.030 4.416 10.506 1.00 55.25 H new ATOM 0 HD13 LEU A 50 -0.567 6.096 10.741 1.00 55.25 H new ATOM 0 HD21 LEU A 50 0.544 7.120 8.001 1.00 33.14 H new ATOM 0 HD22 LEU A 50 0.779 8.006 9.526 1.00 33.14 H new ATOM 0 HD23 LEU A 50 2.187 7.538 8.543 1.00 33.14 H new ATOM 755 N ALA A 51 3.958 7.527 12.790 1.00 10.14 N ATOM 756 CA ALA A 51 4.542 7.821 14.104 1.00 11.50 C ATOM 757 C ALA A 51 3.418 8.202 15.084 1.00 72.24 C ATOM 758 O ALA A 51 3.105 7.450 16.017 1.00 64.24 O ATOM 759 CB ALA A 51 5.592 8.943 13.973 1.00 3.34 C ATOM 0 H ALA A 51 3.156 8.115 12.564 1.00 10.14 H new ATOM 0 HA ALA A 51 5.051 6.940 14.495 1.00 11.50 H new ATOM 0 HB1 ALA A 51 6.021 9.156 14.952 1.00 3.34 H new ATOM 0 HB2 ALA A 51 6.381 8.625 13.292 1.00 3.34 H new ATOM 0 HB3 ALA A 51 5.116 9.842 13.582 1.00 3.34 H new ATOM 765 N MET A 52 2.775 9.357 14.831 1.00 12.30 N ATOM 766 CA MET A 52 1.708 9.897 15.698 1.00 53.23 C ATOM 767 C MET A 52 0.352 9.787 14.964 1.00 34.42 C ATOM 768 O MET A 52 -0.239 10.786 14.530 1.00 63.14 O ATOM 769 CB MET A 52 2.053 11.365 16.101 1.00 23.14 C ATOM 770 CG MET A 52 1.137 11.982 17.175 1.00 61.04 C ATOM 771 SD MET A 52 1.524 13.713 17.536 1.00 12.23 S ATOM 772 CE MET A 52 3.212 13.612 18.147 1.00 14.22 C ATOM 0 H MET A 52 2.979 9.942 14.021 1.00 12.30 H new ATOM 0 HA MET A 52 1.632 9.319 16.619 1.00 53.23 H new ATOM 0 HB2 MET A 52 3.081 11.394 16.463 1.00 23.14 H new ATOM 0 HB3 MET A 52 2.012 11.989 15.208 1.00 23.14 H new ATOM 0 HG2 MET A 52 0.101 11.910 16.844 1.00 61.04 H new ATOM 0 HG3 MET A 52 1.220 11.399 18.092 1.00 61.04 H new ATOM 0 HE1 MET A 52 3.486 14.557 18.616 1.00 14.22 H new ATOM 0 HE2 MET A 52 3.286 12.809 18.880 1.00 14.22 H new ATOM 0 HE3 MET A 52 3.888 13.409 17.316 1.00 14.22 H new ATOM 782 N ARG A 53 -0.101 8.535 14.772 1.00 73.35 N ATOM 783 CA ARG A 53 -1.381 8.221 14.098 1.00 72.21 C ATOM 784 C ARG A 53 -2.124 7.102 14.841 1.00 70.13 C ATOM 785 O ARG A 53 -1.975 5.916 14.527 1.00 50.10 O ATOM 786 CB ARG A 53 -1.152 7.867 12.587 1.00 12.33 C ATOM 787 CG ARG A 53 -1.046 9.093 11.646 1.00 21.13 C ATOM 788 CD ARG A 53 -2.373 9.873 11.558 1.00 45.53 C ATOM 789 NE ARG A 53 -2.250 11.117 10.784 1.00 54.23 N ATOM 790 CZ ARG A 53 -3.196 12.072 10.709 1.00 64.54 C ATOM 791 NH1 ARG A 53 -4.360 11.941 11.353 1.00 44.25 N ATOM 792 NH2 ARG A 53 -2.974 13.159 9.986 1.00 75.51 N ATOM 0 H ARG A 53 0.410 7.707 15.080 1.00 73.35 H new ATOM 0 HA ARG A 53 -2.011 9.110 14.127 1.00 72.21 H new ATOM 0 HB2 ARG A 53 -0.239 7.279 12.500 1.00 12.33 H new ATOM 0 HB3 ARG A 53 -1.972 7.235 12.247 1.00 12.33 H new ATOM 0 HG2 ARG A 53 -0.259 9.757 12.003 1.00 21.13 H new ATOM 0 HG3 ARG A 53 -0.755 8.761 10.650 1.00 21.13 H new ATOM 0 HD2 ARG A 53 -3.133 9.239 11.101 1.00 45.53 H new ATOM 0 HD3 ARG A 53 -2.718 10.109 12.565 1.00 45.53 H new ATOM 0 HE ARG A 53 -1.384 11.268 10.266 1.00 54.23 H new ATOM 0 HH11 ARG A 53 -4.543 11.108 11.912 1.00 44.25 H new ATOM 0 HH12 ARG A 53 -5.066 12.674 11.285 1.00 44.25 H new ATOM 0 HH21 ARG A 53 -2.090 13.269 9.489 1.00 75.51 H new ATOM 0 HH22 ARG A 53 -3.687 13.886 9.926 1.00 75.51 H new ATOM 806 N LYS A 54 -2.877 7.506 15.878 1.00 31.11 N ATOM 807 CA LYS A 54 -3.803 6.635 16.632 1.00 44.42 C ATOM 808 C LYS A 54 -5.157 7.353 16.776 1.00 71.11 C ATOM 809 O LYS A 54 -5.792 7.304 17.837 1.00 13.45 O ATOM 810 CB LYS A 54 -3.200 6.256 18.024 1.00 43.31 C ATOM 811 CG LYS A 54 -2.049 5.230 17.961 1.00 70.24 C ATOM 812 CD LYS A 54 -1.520 4.821 19.352 1.00 33.10 C ATOM 813 CE LYS A 54 -0.452 3.715 19.267 1.00 22.32 C ATOM 814 NZ LYS A 54 0.727 4.126 18.456 1.00 44.23 N ATOM 0 H LYS A 54 -2.861 8.465 16.225 1.00 31.11 H new ATOM 0 HA LYS A 54 -3.955 5.702 16.089 1.00 44.42 H new ATOM 0 HB2 LYS A 54 -2.837 7.162 18.508 1.00 43.31 H new ATOM 0 HB3 LYS A 54 -3.994 5.855 18.654 1.00 43.31 H new ATOM 0 HG2 LYS A 54 -2.393 4.340 17.435 1.00 70.24 H new ATOM 0 HG3 LYS A 54 -1.230 5.649 17.377 1.00 70.24 H new ATOM 0 HD2 LYS A 54 -1.097 5.694 19.849 1.00 33.10 H new ATOM 0 HD3 LYS A 54 -2.351 4.475 19.967 1.00 33.10 H new ATOM 0 HE2 LYS A 54 -0.124 3.452 20.273 1.00 22.32 H new ATOM 0 HE3 LYS A 54 -0.895 2.819 18.832 1.00 22.32 H new ATOM 0 HZ1 LYS A 54 1.453 3.383 18.498 1.00 44.23 H new ATOM 0 HZ2 LYS A 54 0.436 4.270 17.468 1.00 44.23 H new ATOM 0 HZ3 LYS A 54 1.117 5.013 18.835 1.00 44.23 H new ATOM 828 N GLU A 55 -5.569 8.018 15.667 1.00 2.00 N ATOM 829 CA GLU A 55 -6.855 8.737 15.536 1.00 10.12 C ATOM 830 C GLU A 55 -6.966 9.924 16.531 1.00 21.40 C ATOM 831 O GLU A 55 -6.748 11.083 16.146 1.00 34.45 O ATOM 832 CB GLU A 55 -8.058 7.740 15.639 1.00 65.35 C ATOM 833 CG GLU A 55 -9.473 8.368 15.575 1.00 2.22 C ATOM 834 CD GLU A 55 -9.692 9.298 14.367 1.00 24.10 C ATOM 835 OE1 GLU A 55 -9.527 8.847 13.213 1.00 34.31 O ATOM 836 OE2 GLU A 55 -10.011 10.492 14.570 1.00 44.13 O ATOM 0 H GLU A 55 -5.001 8.068 14.821 1.00 2.00 H new ATOM 0 HA GLU A 55 -6.892 9.185 14.543 1.00 10.12 H new ATOM 0 HB2 GLU A 55 -7.969 7.012 14.833 1.00 65.35 H new ATOM 0 HB3 GLU A 55 -7.969 7.191 16.576 1.00 65.35 H new ATOM 0 HG2 GLU A 55 -10.213 7.568 15.544 1.00 2.22 H new ATOM 0 HG3 GLU A 55 -9.651 8.931 16.491 1.00 2.22 H new ATOM 843 N GLY A 56 -7.287 9.616 17.793 1.00 33.11 N ATOM 844 CA GLY A 56 -7.460 10.624 18.837 1.00 34.10 C ATOM 845 C GLY A 56 -7.911 9.987 20.145 1.00 60.43 C ATOM 846 O GLY A 56 -8.585 8.949 20.114 1.00 13.13 O ATOM 0 H GLY A 56 -7.433 8.660 18.116 1.00 33.11 H new ATOM 0 HA2 GLY A 56 -6.521 11.156 18.993 1.00 34.10 H new ATOM 0 HA3 GLY A 56 -8.195 11.362 18.516 1.00 34.10 H new ATOM 850 N ILE A 57 -7.535 10.612 21.281 1.00 63.34 N ATOM 851 CA ILE A 57 -7.813 10.117 22.648 1.00 11.31 C ATOM 852 C ILE A 57 -7.169 8.720 22.851 1.00 23.13 C ATOM 853 O ILE A 57 -7.809 7.675 22.671 1.00 43.24 O ATOM 854 CB ILE A 57 -9.361 10.112 22.997 1.00 61.31 C ATOM 855 CG1 ILE A 57 -10.032 11.488 22.648 1.00 33.03 C ATOM 856 CG2 ILE A 57 -9.603 9.749 24.487 1.00 73.13 C ATOM 857 CD1 ILE A 57 -9.458 12.701 23.367 1.00 60.54 C ATOM 0 H ILE A 57 -7.020 11.492 21.274 1.00 63.34 H new ATOM 0 HA ILE A 57 -7.356 10.815 23.350 1.00 11.31 H new ATOM 0 HB ILE A 57 -9.828 9.343 22.381 1.00 61.31 H new ATOM 0 HG12 ILE A 57 -9.947 11.651 21.574 1.00 33.03 H new ATOM 0 HG13 ILE A 57 -11.096 11.422 22.877 1.00 33.03 H new ATOM 0 HG21 ILE A 57 -10.673 9.754 24.694 1.00 73.13 H new ATOM 0 HG22 ILE A 57 -9.199 8.757 24.690 1.00 73.13 H new ATOM 0 HG23 ILE A 57 -9.107 10.480 25.125 1.00 73.13 H new ATOM 0 HD11 ILE A 57 -9.993 13.597 23.053 1.00 60.54 H new ATOM 0 HD12 ILE A 57 -9.568 12.571 24.444 1.00 60.54 H new ATOM 0 HD13 ILE A 57 -8.401 12.804 23.120 1.00 60.54 H new ATOM 869 N GLN A 58 -5.868 8.737 23.177 1.00 13.45 N ATOM 870 CA GLN A 58 -5.038 7.522 23.318 1.00 43.21 C ATOM 871 C GLN A 58 -5.230 6.892 24.712 1.00 71.30 C ATOM 872 O GLN A 58 -5.037 5.684 24.890 1.00 23.23 O ATOM 873 CB GLN A 58 -3.534 7.852 23.074 1.00 5.31 C ATOM 874 CG GLN A 58 -3.179 8.369 21.650 1.00 11.43 C ATOM 875 CD GLN A 58 -3.703 9.780 21.328 1.00 12.25 C ATOM 876 OE1 GLN A 58 -3.838 10.632 22.208 1.00 62.42 O ATOM 877 NE2 GLN A 58 -3.992 10.043 20.063 1.00 62.41 N ATOM 0 H GLN A 58 -5.354 9.600 23.353 1.00 13.45 H new ATOM 0 HA GLN A 58 -5.359 6.801 22.566 1.00 43.21 H new ATOM 0 HB2 GLN A 58 -3.223 8.602 23.801 1.00 5.31 H new ATOM 0 HB3 GLN A 58 -2.947 6.955 23.271 1.00 5.31 H new ATOM 0 HG2 GLN A 58 -2.095 8.364 21.537 1.00 11.43 H new ATOM 0 HG3 GLN A 58 -3.579 7.671 20.915 1.00 11.43 H new ATOM 0 HE21 GLN A 58 -3.872 9.322 19.352 1.00 62.41 H new ATOM 0 HE22 GLN A 58 -4.334 10.967 19.800 1.00 62.41 H new ATOM 886 N THR A 59 -5.633 7.729 25.691 1.00 22.24 N ATOM 887 CA THR A 59 -5.907 7.307 27.080 1.00 42.42 C ATOM 888 C THR A 59 -7.338 6.739 27.239 1.00 70.40 C ATOM 889 O THR A 59 -7.794 6.503 28.366 1.00 65.22 O ATOM 890 CB THR A 59 -5.701 8.523 28.042 1.00 33.32 C ATOM 891 OG1 THR A 59 -6.443 9.654 27.547 1.00 34.22 O ATOM 892 CG2 THR A 59 -4.218 8.906 28.177 1.00 54.45 C ATOM 0 H THR A 59 -5.779 8.727 25.537 1.00 22.24 H new ATOM 0 HA THR A 59 -5.210 6.509 27.335 1.00 42.42 H new ATOM 0 HB THR A 59 -6.061 8.232 29.029 1.00 33.32 H new ATOM 0 HG1 THR A 59 -6.317 10.417 28.149 1.00 34.22 H new ATOM 0 HG21 THR A 59 -4.122 9.755 28.854 1.00 54.45 H new ATOM 0 HG22 THR A 59 -3.658 8.059 28.574 1.00 54.45 H new ATOM 0 HG23 THR A 59 -3.821 9.176 27.198 1.00 54.45 H new ATOM 900 N ARG A 60 -8.023 6.509 26.096 1.00 63.01 N ATOM 901 CA ARG A 60 -9.390 5.961 26.053 1.00 63.34 C ATOM 902 C ARG A 60 -9.369 4.509 26.569 1.00 71.42 C ATOM 903 O ARG A 60 -8.890 3.620 25.858 1.00 73.51 O ATOM 904 CB ARG A 60 -9.934 6.030 24.582 1.00 63.11 C ATOM 905 CG ARG A 60 -11.478 6.085 24.431 1.00 74.12 C ATOM 906 CD ARG A 60 -12.220 4.786 24.808 1.00 51.20 C ATOM 907 NE ARG A 60 -13.678 4.983 24.850 1.00 20.50 N ATOM 908 CZ ARG A 60 -14.580 4.057 25.203 1.00 42.33 C ATOM 909 NH1 ARG A 60 -14.209 2.823 25.552 1.00 45.44 N ATOM 910 NH2 ARG A 60 -15.861 4.379 25.230 1.00 72.54 N ATOM 0 H ARG A 60 -7.636 6.701 25.172 1.00 63.01 H new ATOM 0 HA ARG A 60 -10.052 6.547 26.691 1.00 63.34 H new ATOM 0 HB2 ARG A 60 -9.510 6.910 24.099 1.00 63.11 H new ATOM 0 HB3 ARG A 60 -9.566 5.160 24.038 1.00 63.11 H new ATOM 0 HG2 ARG A 60 -11.859 6.896 25.052 1.00 74.12 H new ATOM 0 HG3 ARG A 60 -11.718 6.335 23.397 1.00 74.12 H new ATOM 0 HD2 ARG A 60 -11.979 4.007 24.085 1.00 51.20 H new ATOM 0 HD3 ARG A 60 -11.872 4.437 25.780 1.00 51.20 H new ATOM 0 HE ARG A 60 -14.032 5.903 24.588 1.00 20.50 H new ATOM 0 HH11 ARG A 60 -13.221 2.569 25.554 1.00 45.44 H new ATOM 0 HH12 ARG A 60 -14.913 2.134 25.817 1.00 45.44 H new ATOM 0 HH21 ARG A 60 -16.155 5.324 24.984 1.00 72.54 H new ATOM 0 HH22 ARG A 60 -16.556 3.682 25.497 1.00 72.54 H new ATOM 924 N LYS A 61 -9.864 4.314 27.809 1.00 70.43 N ATOM 925 CA LYS A 61 -9.969 3.000 28.466 1.00 65.15 C ATOM 926 C LYS A 61 -8.560 2.384 28.635 1.00 64.14 C ATOM 927 O LYS A 61 -8.033 1.742 27.726 1.00 71.53 O ATOM 928 CB LYS A 61 -10.970 2.071 27.685 1.00 20.42 C ATOM 929 CG LYS A 61 -11.351 0.723 28.375 1.00 20.45 C ATOM 930 CD LYS A 61 -10.364 -0.437 28.097 1.00 0.45 C ATOM 931 CE LYS A 61 -10.776 -1.749 28.780 1.00 1.10 C ATOM 932 NZ LYS A 61 -9.858 -2.860 28.420 1.00 44.02 N ATOM 0 H LYS A 61 -10.207 5.080 28.389 1.00 70.43 H new ATOM 0 HA LYS A 61 -10.384 3.116 29.467 1.00 65.15 H new ATOM 0 HB2 LYS A 61 -11.886 2.633 27.504 1.00 20.42 H new ATOM 0 HB3 LYS A 61 -10.537 1.845 26.711 1.00 20.42 H new ATOM 0 HG2 LYS A 61 -11.411 0.884 29.451 1.00 20.45 H new ATOM 0 HG3 LYS A 61 -12.345 0.426 28.042 1.00 20.45 H new ATOM 0 HD2 LYS A 61 -10.296 -0.599 27.021 1.00 0.45 H new ATOM 0 HD3 LYS A 61 -9.370 -0.151 28.440 1.00 0.45 H new ATOM 0 HE2 LYS A 61 -10.778 -1.613 29.861 1.00 1.10 H new ATOM 0 HE3 LYS A 61 -11.794 -2.008 28.490 1.00 1.10 H new ATOM 0 HZ1 LYS A 61 -10.202 -3.746 28.843 1.00 44.02 H new ATOM 0 HZ2 LYS A 61 -9.824 -2.961 27.385 1.00 44.02 H new ATOM 0 HZ3 LYS A 61 -8.904 -2.653 28.780 1.00 44.02 H new ATOM 946 N ARG A 62 -7.943 2.642 29.794 1.00 70.03 N ATOM 947 CA ARG A 62 -6.618 2.093 30.149 1.00 71.12 C ATOM 948 C ARG A 62 -6.712 0.596 30.491 1.00 31.32 C ATOM 949 O ARG A 62 -7.805 0.091 30.797 1.00 21.44 O ATOM 950 CB ARG A 62 -6.016 2.894 31.346 1.00 34.32 C ATOM 951 CG ARG A 62 -5.322 4.211 30.941 1.00 73.24 C ATOM 952 CD ARG A 62 -3.955 3.964 30.265 1.00 14.12 C ATOM 953 NE ARG A 62 -3.276 5.209 29.864 1.00 3.01 N ATOM 954 CZ ARG A 62 -2.800 6.150 30.700 1.00 12.53 C ATOM 955 NH1 ARG A 62 -2.919 6.040 32.023 1.00 62.02 N ATOM 956 NH2 ARG A 62 -2.165 7.192 30.201 1.00 64.35 N ATOM 0 H ARG A 62 -8.345 3.238 30.518 1.00 70.03 H new ATOM 0 HA ARG A 62 -5.959 2.195 29.287 1.00 71.12 H new ATOM 0 HB2 ARG A 62 -6.813 3.119 32.055 1.00 34.32 H new ATOM 0 HB3 ARG A 62 -5.296 2.262 31.866 1.00 34.32 H new ATOM 0 HG2 ARG A 62 -5.968 4.766 30.260 1.00 73.24 H new ATOM 0 HG3 ARG A 62 -5.182 4.833 31.825 1.00 73.24 H new ATOM 0 HD2 ARG A 62 -3.312 3.411 30.950 1.00 14.12 H new ATOM 0 HD3 ARG A 62 -4.099 3.336 29.386 1.00 14.12 H new ATOM 0 HE ARG A 62 -3.156 5.372 28.864 1.00 3.01 H new ATOM 0 HH11 ARG A 62 -3.381 5.226 32.428 1.00 62.02 H new ATOM 0 HH12 ARG A 62 -2.548 6.770 32.631 1.00 62.02 H new ATOM 0 HH21 ARG A 62 -2.039 7.278 29.192 1.00 64.35 H new ATOM 0 HH22 ARG A 62 -1.799 7.912 30.824 1.00 64.35 H new ATOM 970 N LYS A 63 -5.548 -0.086 30.389 1.00 52.33 N ATOM 971 CA LYS A 63 -5.354 -1.509 30.766 1.00 4.33 C ATOM 972 C LYS A 63 -5.946 -2.470 29.687 1.00 43.43 C ATOM 973 O LYS A 63 -7.154 -2.389 29.392 1.00 61.23 O ATOM 974 CB LYS A 63 -5.881 -1.797 32.221 1.00 23.21 C ATOM 975 CG LYS A 63 -5.787 -3.276 32.691 1.00 43.41 C ATOM 976 CD LYS A 63 -7.087 -4.097 32.414 1.00 12.11 C ATOM 977 CE LYS A 63 -6.805 -5.583 32.184 1.00 3.42 C ATOM 978 NZ LYS A 63 -5.947 -5.802 30.980 1.00 5.50 N ATOM 979 OXT LYS A 63 -5.193 -3.309 29.145 1.00 38.26 O ATOM 0 H LYS A 63 -4.695 0.347 30.034 1.00 52.33 H new ATOM 0 HA LYS A 63 -4.283 -1.712 30.792 1.00 4.33 H new ATOM 0 HB2 LYS A 63 -5.321 -1.176 32.920 1.00 23.21 H new ATOM 0 HB3 LYS A 63 -6.923 -1.482 32.279 1.00 23.21 H new ATOM 0 HG2 LYS A 63 -4.948 -3.757 32.188 1.00 43.41 H new ATOM 0 HG3 LYS A 63 -5.573 -3.297 33.760 1.00 43.41 H new ATOM 0 HD2 LYS A 63 -7.769 -3.986 33.257 1.00 12.11 H new ATOM 0 HD3 LYS A 63 -7.592 -3.687 31.539 1.00 12.11 H new ATOM 0 HE2 LYS A 63 -6.313 -6.000 33.062 1.00 3.42 H new ATOM 0 HE3 LYS A 63 -7.747 -6.118 32.062 1.00 3.42 H new ATOM 0 HZ1 LYS A 63 -6.443 -6.421 30.308 1.00 5.50 H new ATOM 0 HZ2 LYS A 63 -5.746 -4.888 30.526 1.00 5.50 H new ATOM 0 HZ3 LYS A 63 -5.053 -6.249 31.267 1.00 5.50 H new TER 993 LYS A 63 HETATM 994 ZN ZN A 101 -2.322 6.039 2.398 1.00 74.33 ZN