USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 0:sc= 0 USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.9,f=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.724 USER MOD Single : A 21 HIS : no HD1:sc= -0.505 X(o=-0.51,f=-0.97!) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.14! C(o=-3.7!,f=-2.1!) USER MOD Single : A 23 THR OG1 : rot 60:sc= 0.857 USER MOD Single : A 35 GLN :FLIP amide:sc= -0.665 F(o=-1.9!,f=-0.66) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 36:sc= 0.312 USER MOD Single : A 40 SER OG : rot 70:sc= 1.12 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -75:sc= 0.801 USER MOD Single : A 46 ASN : amide:sc= -5.12! C(o=-5.1!,f=-18!) USER MOD Single : A 47 ASN :FLIP amide:sc= -3.43! C(o=-6.5!,f=-3.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 108:sc= 1.29 USER MOD Single : A 52 THR OG1 : rot 84:sc= 0.067 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 2.800 -5.246 -7.769 1.00 0.00 N ATOM 23 CA LYS A 2 3.272 -5.663 -6.454 1.00 0.00 C ATOM 24 C LYS A 2 3.664 -4.456 -5.608 1.00 0.00 C ATOM 25 O LYS A 2 3.982 -3.389 -6.134 1.00 0.00 O ATOM 26 CB LYS A 2 4.480 -6.590 -6.606 1.00 0.00 C ATOM 27 CG LYS A 2 5.681 -5.788 -7.117 1.00 0.00 C ATOM 28 CD LYS A 2 6.252 -6.453 -8.373 1.00 0.00 C ATOM 29 CE LYS A 2 7.072 -7.682 -7.973 1.00 0.00 C ATOM 30 NZ LYS A 2 6.852 -8.771 -8.968 1.00 0.00 N ATOM 0 HA LYS A 2 2.461 -6.192 -5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.719 -7.052 -5.648 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.247 -7.397 -7.300 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.378 -4.765 -7.342 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.447 -5.731 -6.344 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.443 -6.745 -9.043 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.878 -5.747 -8.918 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.131 -7.427 -7.925 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.780 -8.019 -6.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.409 -9.607 -8.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.843 -9.021 -8.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.151 -8.446 -9.910 1.00 0.00 H new ATOM 44 N CYS A 3 3.650 -4.641 -4.292 1.00 0.00 N ATOM 45 CA CYS A 3 4.015 -3.574 -3.367 1.00 0.00 C ATOM 46 C CYS A 3 4.525 -4.172 -2.059 1.00 0.00 C ATOM 47 O CYS A 3 4.902 -5.341 -2.010 1.00 0.00 O ATOM 48 CB CYS A 3 2.810 -2.669 -3.085 1.00 0.00 C ATOM 49 SG CYS A 3 1.442 -3.110 -4.185 1.00 0.00 S ATOM 0 H CYS A 3 3.390 -5.519 -3.842 1.00 0.00 H new ATOM 0 HA CYS A 3 4.803 -2.975 -3.824 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.501 -2.773 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.085 -1.625 -3.233 1.00 0.00 H new ATOM 54 N TYR A 4 4.525 -3.369 -1.001 1.00 0.00 N ATOM 55 CA TYR A 4 4.985 -3.841 0.299 1.00 0.00 C ATOM 56 C TYR A 4 3.800 -4.250 1.161 1.00 0.00 C ATOM 57 O TYR A 4 3.196 -3.421 1.841 1.00 0.00 O ATOM 58 CB TYR A 4 5.779 -2.746 1.006 1.00 0.00 C ATOM 59 CG TYR A 4 7.181 -2.706 0.452 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.077 -3.740 0.749 1.00 0.00 C ATOM 61 CD2 TYR A 4 7.586 -1.639 -0.356 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.377 -3.706 0.236 1.00 0.00 C ATOM 63 CE2 TYR A 4 8.888 -1.605 -0.870 1.00 0.00 C ATOM 64 CZ TYR A 4 9.783 -2.638 -0.574 1.00 0.00 C ATOM 65 OH TYR A 4 11.067 -2.604 -1.080 1.00 0.00 O ATOM 0 H TYR A 4 4.215 -2.397 -1.017 1.00 0.00 H new ATOM 0 HA TYR A 4 5.629 -4.707 0.144 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.293 -1.781 0.865 1.00 0.00 H new ATOM 0 HB3 TYR A 4 5.806 -2.936 2.079 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.764 -4.563 1.374 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.895 -0.841 -0.584 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.068 -4.504 0.464 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.201 -0.781 -1.495 1.00 0.00 H new ATOM 0 HH TYR A 4 11.559 -3.396 -0.778 1.00 0.00 H new ATOM 75 N GLN A 5 3.469 -5.532 1.120 1.00 0.00 N ATOM 76 CA GLN A 5 2.345 -6.044 1.896 1.00 0.00 C ATOM 77 C GLN A 5 2.811 -6.611 3.233 1.00 0.00 C ATOM 78 O GLN A 5 2.141 -6.443 4.251 1.00 0.00 O ATOM 79 CB GLN A 5 1.612 -7.131 1.107 1.00 0.00 C ATOM 80 CG GLN A 5 0.142 -7.161 1.530 1.00 0.00 C ATOM 81 CD GLN A 5 -0.586 -8.295 0.815 1.00 0.00 C ATOM 82 OE1 GLN A 5 -0.112 -8.758 -0.310 1.00 0.00 O flip ATOM 83 NE2 GLN A 5 -1.616 -8.773 1.293 1.00 0.00 N flip ATOM 0 H GLN A 5 3.957 -6.233 0.563 1.00 0.00 H new ATOM 0 HA GLN A 5 1.667 -5.213 2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.690 -6.935 0.038 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.074 -8.102 1.288 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.069 -7.295 2.609 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.332 -6.208 1.294 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.986 -8.411 2.172 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.099 -9.531 0.810 1.00 0.00 H new ATOM 92 N HIS A 6 3.955 -7.286 3.227 1.00 0.00 N ATOM 93 CA HIS A 6 4.480 -7.872 4.455 1.00 0.00 C ATOM 94 C HIS A 6 5.897 -7.376 4.725 1.00 0.00 C ATOM 95 O HIS A 6 6.777 -8.153 5.093 1.00 0.00 O ATOM 96 CB HIS A 6 4.477 -9.401 4.343 1.00 0.00 C ATOM 97 CG HIS A 6 3.750 -9.995 5.518 1.00 0.00 C ATOM 98 ND1 HIS A 6 4.346 -10.138 6.762 1.00 0.00 N ATOM 99 CD2 HIS A 6 2.474 -10.484 5.655 1.00 0.00 C ATOM 100 CE1 HIS A 6 3.436 -10.693 7.585 1.00 0.00 C ATOM 101 NE2 HIS A 6 2.279 -10.925 6.960 1.00 0.00 N ATOM 0 H HIS A 6 4.530 -7.440 2.398 1.00 0.00 H new ATOM 0 HA HIS A 6 3.842 -7.568 5.285 1.00 0.00 H new ATOM 0 HB2 HIS A 6 3.996 -9.706 3.414 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.500 -9.775 4.310 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.734 -10.521 4.869 1.00 0.00 H new ATOM 0 HE1 HIS A 6 3.620 -10.923 8.624 1.00 0.00 H new ATOM 0 HE2 HIS A 6 1.434 -11.337 7.355 1.00 0.00 H new ATOM 109 N GLY A 7 6.112 -6.078 4.540 1.00 0.00 N ATOM 110 CA GLY A 7 7.429 -5.496 4.765 1.00 0.00 C ATOM 111 C GLY A 7 8.344 -5.777 3.581 1.00 0.00 C ATOM 112 O GLY A 7 9.413 -5.181 3.451 1.00 0.00 O ATOM 0 H GLY A 7 5.398 -5.415 4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.337 -4.420 4.914 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.865 -5.908 5.675 1.00 0.00 H new ATOM 116 N LYS A 8 7.911 -6.690 2.717 1.00 0.00 N ATOM 117 CA LYS A 8 8.692 -7.047 1.540 1.00 0.00 C ATOM 118 C LYS A 8 7.857 -6.871 0.276 1.00 0.00 C ATOM 119 O LYS A 8 6.629 -6.938 0.318 1.00 0.00 O ATOM 120 CB LYS A 8 9.165 -8.500 1.638 1.00 0.00 C ATOM 121 CG LYS A 8 9.181 -8.941 3.103 1.00 0.00 C ATOM 122 CD LYS A 8 10.247 -8.149 3.865 1.00 0.00 C ATOM 123 CE LYS A 8 11.539 -8.967 3.930 1.00 0.00 C ATOM 124 NZ LYS A 8 12.497 -8.308 4.863 1.00 0.00 N ATOM 0 H LYS A 8 7.029 -7.193 2.810 1.00 0.00 H new ATOM 0 HA LYS A 8 9.559 -6.388 1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.504 -9.147 1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.162 -8.598 1.208 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.202 -8.779 3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.389 -10.009 3.170 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.432 -7.196 3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.896 -7.922 4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.324 -9.981 4.268 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.980 -9.050 2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.375 -8.863 4.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.710 -7.349 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.074 -8.251 5.812 1.00 0.00 H new ATOM 138 N VAL A 9 8.532 -6.648 -0.844 1.00 0.00 N ATOM 139 CA VAL A 9 7.842 -6.466 -2.116 1.00 0.00 C ATOM 140 C VAL A 9 7.206 -7.774 -2.568 1.00 0.00 C ATOM 141 O VAL A 9 7.893 -8.669 -3.061 1.00 0.00 O ATOM 142 CB VAL A 9 8.825 -5.983 -3.183 1.00 0.00 C ATOM 143 CG1 VAL A 9 8.088 -5.800 -4.511 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.434 -4.647 -2.751 1.00 0.00 C ATOM 0 H VAL A 9 9.549 -6.589 -0.899 1.00 0.00 H new ATOM 0 HA VAL A 9 7.060 -5.719 -1.979 1.00 0.00 H new ATOM 0 HB VAL A 9 9.618 -6.721 -3.305 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.789 -5.456 -5.272 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.655 -6.751 -4.821 1.00 0.00 H new ATOM 0 HG13 VAL A 9 7.295 -5.063 -4.388 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.135 -4.303 -3.512 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.642 -3.909 -2.628 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.960 -4.776 -1.805 1.00 0.00 H new ATOM 154 N VAL A 10 5.894 -7.881 -2.398 1.00 0.00 N ATOM 155 CA VAL A 10 5.183 -9.091 -2.798 1.00 0.00 C ATOM 156 C VAL A 10 4.040 -8.753 -3.748 1.00 0.00 C ATOM 157 O VAL A 10 3.505 -7.644 -3.722 1.00 0.00 O ATOM 158 CB VAL A 10 4.640 -9.812 -1.565 1.00 0.00 C ATOM 159 CG1 VAL A 10 5.683 -9.768 -0.447 1.00 0.00 C ATOM 160 CG2 VAL A 10 3.359 -9.122 -1.091 1.00 0.00 C ATOM 0 H VAL A 10 5.305 -7.154 -1.991 1.00 0.00 H new ATOM 0 HA VAL A 10 5.883 -9.747 -3.316 1.00 0.00 H new ATOM 0 HB VAL A 10 4.422 -10.849 -1.820 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.296 -10.282 0.432 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.596 -10.260 -0.782 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.901 -8.731 -0.194 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.972 -9.637 -0.212 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.577 -8.085 -0.837 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.614 -9.152 -1.886 1.00 0.00 H new ATOM 170 N THR A 11 3.675 -9.714 -4.588 1.00 0.00 N ATOM 171 CA THR A 11 2.598 -9.508 -5.550 1.00 0.00 C ATOM 172 C THR A 11 1.237 -9.684 -4.884 1.00 0.00 C ATOM 173 O THR A 11 0.831 -10.803 -4.567 1.00 0.00 O ATOM 174 CB THR A 11 2.733 -10.503 -6.706 1.00 0.00 C ATOM 175 OG1 THR A 11 1.567 -10.445 -7.517 1.00 0.00 O ATOM 176 CG2 THR A 11 2.900 -11.918 -6.150 1.00 0.00 C ATOM 0 H THR A 11 4.105 -10.638 -4.623 1.00 0.00 H new ATOM 0 HA THR A 11 2.672 -8.490 -5.933 1.00 0.00 H new ATOM 0 HB THR A 11 3.607 -10.247 -7.305 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.652 -11.080 -8.258 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.996 -12.624 -6.975 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.795 -11.962 -5.529 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.028 -12.178 -5.549 1.00 0.00 H new ATOM 184 N CYS A 12 0.532 -8.575 -4.682 1.00 0.00 N ATOM 185 CA CYS A 12 -0.786 -8.624 -4.061 1.00 0.00 C ATOM 186 C CYS A 12 -1.753 -9.409 -4.945 1.00 0.00 C ATOM 187 O CYS A 12 -1.521 -9.566 -6.144 1.00 0.00 O ATOM 188 CB CYS A 12 -1.316 -7.206 -3.840 1.00 0.00 C ATOM 189 SG CYS A 12 -0.002 -6.174 -3.135 1.00 0.00 S ATOM 0 H CYS A 12 0.848 -7.639 -4.937 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.701 -9.125 -3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.659 -6.783 -4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.175 -7.228 -3.170 1.00 0.00 H new ATOM 194 N HIS A 13 -2.829 -9.906 -4.347 1.00 0.00 N ATOM 195 CA HIS A 13 -3.817 -10.681 -5.092 1.00 0.00 C ATOM 196 C HIS A 13 -4.267 -9.934 -6.344 1.00 0.00 C ATOM 197 O HIS A 13 -3.881 -8.788 -6.571 1.00 0.00 O ATOM 198 CB HIS A 13 -5.031 -10.974 -4.210 1.00 0.00 C ATOM 199 CG HIS A 13 -4.979 -12.404 -3.746 1.00 0.00 C ATOM 200 ND1 HIS A 13 -4.294 -12.787 -2.603 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.512 -13.556 -4.268 1.00 0.00 C ATOM 202 CE1 HIS A 13 -4.433 -14.120 -2.475 1.00 0.00 C ATOM 203 NE2 HIS A 13 -5.167 -14.639 -3.462 1.00 0.00 N ATOM 0 H HIS A 13 -3.040 -9.788 -3.356 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.350 -11.619 -5.394 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.041 -10.302 -3.352 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.951 -10.794 -4.767 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.108 -13.614 -5.167 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -4.003 -14.699 -1.671 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.421 -15.618 -3.597 1.00 0.00 H new ATOM 211 N ARG A 14 -5.088 -10.598 -7.152 1.00 0.00 N ATOM 212 CA ARG A 14 -5.592 -9.997 -8.382 1.00 0.00 C ATOM 213 C ARG A 14 -6.537 -8.843 -8.066 1.00 0.00 C ATOM 214 O ARG A 14 -6.490 -7.795 -8.710 1.00 0.00 O ATOM 215 CB ARG A 14 -6.327 -11.053 -9.212 1.00 0.00 C ATOM 216 CG ARG A 14 -6.453 -10.572 -10.660 1.00 0.00 C ATOM 217 CD ARG A 14 -7.073 -11.680 -11.515 1.00 0.00 C ATOM 218 NE ARG A 14 -8.164 -12.327 -10.790 1.00 0.00 N ATOM 219 CZ ARG A 14 -9.424 -11.941 -10.957 1.00 0.00 C ATOM 220 NH1 ARG A 14 -9.705 -10.964 -11.776 1.00 0.00 N ATOM 221 NH2 ARG A 14 -10.381 -12.537 -10.302 1.00 0.00 N ATOM 0 H ARG A 14 -5.417 -11.548 -6.978 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.747 -9.611 -8.952 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.786 -11.998 -9.178 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.316 -11.237 -8.792 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.071 -9.675 -10.704 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.472 -10.302 -11.051 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.446 -11.262 -12.450 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.313 -12.416 -11.776 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.955 -13.088 -10.144 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.957 -10.497 -12.288 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.673 -10.668 -11.904 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.162 -13.300 -9.661 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.348 -12.240 -10.430 1.00 0.00 H new ATOM 235 N ASP A 15 -7.394 -9.043 -7.070 1.00 0.00 N ATOM 236 CA ASP A 15 -8.344 -8.010 -6.676 1.00 0.00 C ATOM 237 C ASP A 15 -7.620 -6.693 -6.423 1.00 0.00 C ATOM 238 O ASP A 15 -7.969 -5.662 -6.999 1.00 0.00 O ATOM 239 CB ASP A 15 -9.088 -8.441 -5.410 1.00 0.00 C ATOM 240 CG ASP A 15 -8.725 -9.879 -5.058 1.00 0.00 C ATOM 241 OD1 ASP A 15 -8.608 -10.679 -5.973 1.00 0.00 O ATOM 242 OD2 ASP A 15 -8.571 -10.160 -3.881 1.00 0.00 O ATOM 0 H ASP A 15 -7.450 -9.903 -6.525 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.061 -7.869 -7.485 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.830 -7.779 -4.583 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.164 -8.356 -5.563 1.00 0.00 H new ATOM 247 N MET A 16 -6.608 -6.736 -5.563 1.00 0.00 N ATOM 248 CA MET A 16 -5.839 -5.544 -5.245 1.00 0.00 C ATOM 249 C MET A 16 -5.224 -4.956 -6.509 1.00 0.00 C ATOM 250 O MET A 16 -4.548 -5.653 -7.265 1.00 0.00 O ATOM 251 CB MET A 16 -4.732 -5.896 -4.253 1.00 0.00 C ATOM 252 CG MET A 16 -5.350 -6.319 -2.919 1.00 0.00 C ATOM 253 SD MET A 16 -4.471 -7.769 -2.281 1.00 0.00 S ATOM 254 CE MET A 16 -5.755 -8.328 -1.135 1.00 0.00 C ATOM 0 H MET A 16 -6.304 -7.580 -5.077 1.00 0.00 H new ATOM 0 HA MET A 16 -6.506 -4.805 -4.801 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.116 -6.702 -4.651 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.077 -5.038 -4.105 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.291 -5.500 -2.202 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.407 -6.550 -3.052 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.418 -9.229 -0.622 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.954 -7.546 -0.402 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.668 -8.546 -1.689 1.00 0.00 H new ATOM 264 N LYS A 17 -5.463 -3.670 -6.734 1.00 0.00 N ATOM 265 CA LYS A 17 -4.928 -3.000 -7.911 1.00 0.00 C ATOM 266 C LYS A 17 -4.198 -1.722 -7.516 1.00 0.00 C ATOM 267 O LYS A 17 -3.651 -1.021 -8.366 1.00 0.00 O ATOM 268 CB LYS A 17 -6.064 -2.660 -8.878 1.00 0.00 C ATOM 269 CG LYS A 17 -7.090 -3.795 -8.880 1.00 0.00 C ATOM 270 CD LYS A 17 -7.791 -3.847 -10.240 1.00 0.00 C ATOM 271 CE LYS A 17 -9.264 -4.207 -10.042 1.00 0.00 C ATOM 272 NZ LYS A 17 -9.882 -4.511 -11.364 1.00 0.00 N ATOM 0 H LYS A 17 -6.020 -3.074 -6.121 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.222 -3.672 -8.398 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.540 -1.725 -8.582 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.668 -2.512 -9.883 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.597 -4.746 -8.676 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.822 -3.639 -8.087 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.706 -2.883 -10.742 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.309 -4.584 -10.882 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.353 -5.068 -9.380 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.790 -3.381 -9.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.884 -4.756 -11.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.809 -3.677 -11.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.385 -5.312 -11.803 1.00 0.00 H new ATOM 286 N PHE A 18 -4.198 -1.420 -6.221 1.00 0.00 N ATOM 287 CA PHE A 18 -3.535 -0.216 -5.733 1.00 0.00 C ATOM 288 C PHE A 18 -2.811 -0.482 -4.419 1.00 0.00 C ATOM 289 O PHE A 18 -3.326 -1.174 -3.541 1.00 0.00 O ATOM 290 CB PHE A 18 -4.567 0.893 -5.524 1.00 0.00 C ATOM 291 CG PHE A 18 -5.314 1.135 -6.811 1.00 0.00 C ATOM 292 CD1 PHE A 18 -6.462 0.389 -7.107 1.00 0.00 C ATOM 293 CD2 PHE A 18 -4.860 2.107 -7.711 1.00 0.00 C ATOM 294 CE1 PHE A 18 -7.155 0.615 -8.302 1.00 0.00 C ATOM 295 CE2 PHE A 18 -5.553 2.332 -8.907 1.00 0.00 C ATOM 296 CZ PHE A 18 -6.701 1.587 -9.202 1.00 0.00 C ATOM 0 H PHE A 18 -4.644 -1.985 -5.498 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.801 0.092 -6.478 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.264 0.612 -4.734 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.072 1.809 -5.201 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.813 -0.361 -6.413 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.975 2.683 -7.483 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.040 0.040 -8.530 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.202 3.080 -9.602 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.236 1.762 -10.124 1.00 0.00 H new ATOM 306 N CYS A 19 -1.621 0.092 -4.285 1.00 0.00 N ATOM 307 CA CYS A 19 -0.838 -0.068 -3.067 1.00 0.00 C ATOM 308 C CYS A 19 -0.990 1.179 -2.204 1.00 0.00 C ATOM 309 O CYS A 19 -0.972 2.298 -2.716 1.00 0.00 O ATOM 310 CB CYS A 19 0.639 -0.283 -3.415 1.00 0.00 C ATOM 311 SG CYS A 19 0.769 -1.336 -4.884 1.00 0.00 S ATOM 0 H CYS A 19 -1.180 0.669 -5.001 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.199 -0.938 -2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.123 0.676 -3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.157 -0.747 -2.576 1.00 0.00 H new ATOM 316 N TYR A 20 -1.159 0.992 -0.900 1.00 0.00 N ATOM 317 CA TYR A 20 -1.332 2.134 -0.011 1.00 0.00 C ATOM 318 C TYR A 20 -0.256 2.181 1.067 1.00 0.00 C ATOM 319 O TYR A 20 0.195 1.149 1.564 1.00 0.00 O ATOM 320 CB TYR A 20 -2.714 2.085 0.641 1.00 0.00 C ATOM 321 CG TYR A 20 -2.819 0.886 1.553 1.00 0.00 C ATOM 322 CD1 TYR A 20 -2.332 0.958 2.864 1.00 0.00 C ATOM 323 CD2 TYR A 20 -3.418 -0.292 1.093 1.00 0.00 C ATOM 324 CE1 TYR A 20 -2.441 -0.151 3.712 1.00 0.00 C ATOM 325 CE2 TYR A 20 -3.528 -1.400 1.942 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.039 -1.329 3.251 1.00 0.00 C ATOM 327 OH TYR A 20 -3.150 -2.419 4.089 1.00 0.00 O ATOM 0 H TYR A 20 -1.180 0.081 -0.442 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.241 3.037 -0.614 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.889 2.999 1.209 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.485 2.035 -0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.873 1.868 3.221 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.796 -0.347 0.083 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.063 -0.097 4.722 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.990 -2.309 1.587 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.590 -3.154 3.613 1.00 0.00 H new ATOM 337 N HIS A 21 0.139 3.399 1.424 1.00 0.00 N ATOM 338 CA HIS A 21 1.154 3.606 2.449 1.00 0.00 C ATOM 339 C HIS A 21 0.565 4.411 3.602 1.00 0.00 C ATOM 340 O HIS A 21 0.249 5.591 3.448 1.00 0.00 O ATOM 341 CB HIS A 21 2.348 4.359 1.857 1.00 0.00 C ATOM 342 CG HIS A 21 3.579 4.072 2.673 1.00 0.00 C ATOM 343 ND1 HIS A 21 3.689 2.947 3.476 1.00 0.00 N ATOM 344 CD2 HIS A 21 4.760 4.755 2.822 1.00 0.00 C ATOM 345 CE1 HIS A 21 4.898 2.986 4.065 1.00 0.00 C ATOM 346 NE2 HIS A 21 5.592 4.069 3.701 1.00 0.00 N ATOM 0 H HIS A 21 -0.230 4.259 1.017 1.00 0.00 H new ATOM 0 HA HIS A 21 1.488 2.636 2.818 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.506 4.055 0.822 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.147 5.430 1.847 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.006 5.685 2.331 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.263 2.234 4.749 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.529 4.335 4.003 1.00 0.00 H new ATOM 354 N ASN A 22 0.404 3.765 4.750 1.00 0.00 N ATOM 355 CA ASN A 22 -0.167 4.437 5.912 1.00 0.00 C ATOM 356 C ASN A 22 0.872 5.300 6.620 1.00 0.00 C ATOM 357 O ASN A 22 2.048 4.944 6.696 1.00 0.00 O ATOM 358 CB ASN A 22 -0.724 3.401 6.889 1.00 0.00 C ATOM 359 CG ASN A 22 -1.089 4.072 8.209 1.00 0.00 C ATOM 360 OD1 ASN A 22 -0.146 4.378 9.056 1.00 0.00 O flip ATOM 361 ND2 ASN A 22 -2.264 4.322 8.476 1.00 0.00 N flip ATOM 0 H ASN A 22 0.657 2.789 4.902 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.971 5.086 5.564 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.604 2.921 6.460 1.00 0.00 H new ATOM 0 HB3 ASN A 22 0.014 2.618 7.062 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.000 4.082 7.812 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.502 4.769 9.361 1.00 0.00 H new ATOM 368 N THR A 23 0.420 6.437 7.141 1.00 0.00 N ATOM 369 CA THR A 23 1.304 7.353 7.853 1.00 0.00 C ATOM 370 C THR A 23 0.817 7.544 9.286 1.00 0.00 C ATOM 371 O THR A 23 1.586 7.918 10.170 1.00 0.00 O ATOM 372 CB THR A 23 1.343 8.709 7.137 1.00 0.00 C ATOM 373 OG1 THR A 23 0.422 8.696 6.057 1.00 0.00 O ATOM 374 CG2 THR A 23 2.753 8.973 6.605 1.00 0.00 C ATOM 0 H THR A 23 -0.551 6.745 7.084 1.00 0.00 H new ATOM 0 HA THR A 23 2.308 6.928 7.870 1.00 0.00 H new ATOM 0 HB THR A 23 1.072 9.497 7.839 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.480 8.523 6.398 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.776 9.937 6.097 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.459 8.983 7.435 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.030 8.187 5.903 1.00 0.00 H new ATOM 382 N GLY A 24 -0.469 7.282 9.504 1.00 0.00 N ATOM 383 CA GLY A 24 -1.053 7.425 10.834 1.00 0.00 C ATOM 384 C GLY A 24 -0.999 8.876 11.303 1.00 0.00 C ATOM 385 O GLY A 24 -0.911 9.798 10.493 1.00 0.00 O ATOM 0 H GLY A 24 -1.121 6.972 8.784 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.088 7.082 10.819 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.517 6.791 11.540 1.00 0.00 H new ATOM 557 N LEU A 34 1.467 0.792 8.542 1.00 0.00 N ATOM 558 CA LEU A 34 0.284 0.134 7.998 1.00 0.00 C ATOM 559 C LEU A 34 0.327 0.142 6.472 1.00 0.00 C ATOM 560 O LEU A 34 -0.418 0.874 5.820 1.00 0.00 O ATOM 561 CB LEU A 34 -0.981 0.847 8.490 1.00 0.00 C ATOM 562 CG LEU A 34 -1.757 -0.070 9.439 1.00 0.00 C ATOM 563 CD1 LEU A 34 -2.645 0.776 10.352 1.00 0.00 C ATOM 564 CD2 LEU A 34 -2.631 -1.024 8.623 1.00 0.00 C ATOM 0 HA LEU A 34 0.268 -0.900 8.341 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.713 1.772 9.001 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.608 1.122 7.642 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.055 -0.645 10.044 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.198 0.124 11.028 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.024 1.458 10.933 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.347 1.350 9.747 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.184 -1.678 9.298 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.332 -0.448 8.019 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.000 -1.627 7.970 1.00 0.00 H new ATOM 576 N GLN A 35 1.209 -0.678 5.909 1.00 0.00 N ATOM 577 CA GLN A 35 1.347 -0.759 4.461 1.00 0.00 C ATOM 578 C GLN A 35 0.708 -2.039 3.930 1.00 0.00 C ATOM 579 O GLN A 35 0.915 -3.123 4.477 1.00 0.00 O ATOM 580 CB GLN A 35 2.827 -0.722 4.076 1.00 0.00 C ATOM 581 CG GLN A 35 3.596 -1.762 4.892 1.00 0.00 C ATOM 582 CD GLN A 35 5.073 -1.729 4.519 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.474 -0.963 3.540 1.00 0.00 O flip ATOM 584 NE2 GLN A 35 5.886 -2.420 5.134 1.00 0.00 N flip ATOM 0 H GLN A 35 1.835 -1.292 6.431 1.00 0.00 H new ATOM 0 HA GLN A 35 0.836 0.095 4.017 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.941 -0.924 3.011 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.236 0.272 4.258 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.477 -1.561 5.957 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.188 -2.756 4.707 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.572 -3.018 5.898 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.873 -2.394 4.879 1.00 0.00 H new ATOM 593 N GLY A 36 -0.069 -1.905 2.860 1.00 0.00 N ATOM 594 CA GLY A 36 -0.736 -3.055 2.259 1.00 0.00 C ATOM 595 C GLY A 36 -1.379 -2.675 0.930 1.00 0.00 C ATOM 596 O GLY A 36 -1.337 -1.515 0.521 1.00 0.00 O ATOM 0 H GLY A 36 -0.252 -1.017 2.393 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -0.016 -3.858 2.103 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.497 -3.437 2.940 1.00 0.00 H new ATOM 600 N CYS A 37 -1.980 -3.656 0.263 1.00 0.00 N ATOM 601 CA CYS A 37 -2.634 -3.402 -1.015 1.00 0.00 C ATOM 602 C CYS A 37 -4.147 -3.384 -0.840 1.00 0.00 C ATOM 603 O CYS A 37 -4.671 -3.864 0.165 1.00 0.00 O ATOM 604 CB CYS A 37 -2.256 -4.481 -2.035 1.00 0.00 C ATOM 605 SG CYS A 37 -0.812 -5.404 -1.452 1.00 0.00 S ATOM 0 H CYS A 37 -2.027 -4.624 0.582 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.300 -2.431 -1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.095 -5.160 -2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.039 -4.022 -2.999 1.00 0.00 H new ATOM 610 N SER A 38 -4.842 -2.828 -1.825 1.00 0.00 N ATOM 611 CA SER A 38 -6.297 -2.754 -1.769 1.00 0.00 C ATOM 612 C SER A 38 -6.868 -2.358 -3.127 1.00 0.00 C ATOM 613 O SER A 38 -6.160 -1.819 -3.977 1.00 0.00 O ATOM 614 CB SER A 38 -6.728 -1.733 -0.717 1.00 0.00 C ATOM 615 OG SER A 38 -7.860 -2.230 -0.017 1.00 0.00 O ATOM 0 H SER A 38 -4.427 -2.425 -2.665 1.00 0.00 H new ATOM 0 HA SER A 38 -6.680 -3.738 -1.499 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.910 -1.543 -0.022 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.969 -0.783 -1.193 1.00 0.00 H new ATOM 0 HG SER A 38 -8.138 -1.578 0.660 1.00 0.00 H new ATOM 621 N SER A 39 -8.155 -2.628 -3.321 1.00 0.00 N ATOM 622 CA SER A 39 -8.816 -2.294 -4.577 1.00 0.00 C ATOM 623 C SER A 39 -9.302 -0.848 -4.554 1.00 0.00 C ATOM 624 O SER A 39 -8.731 0.020 -5.214 1.00 0.00 O ATOM 625 CB SER A 39 -10.002 -3.230 -4.806 1.00 0.00 C ATOM 626 OG SER A 39 -9.651 -4.200 -5.784 1.00 0.00 O ATOM 0 H SER A 39 -8.757 -3.074 -2.629 1.00 0.00 H new ATOM 0 HA SER A 39 -8.099 -2.413 -5.389 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.279 -3.721 -3.873 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.871 -2.661 -5.137 1.00 0.00 H new ATOM 0 HG SER A 39 -8.709 -4.447 -5.676 1.00 0.00 H new ATOM 632 N SER A 40 -10.356 -0.597 -3.784 1.00 0.00 N ATOM 633 CA SER A 40 -10.910 0.749 -3.677 1.00 0.00 C ATOM 634 C SER A 40 -10.138 1.559 -2.640 1.00 0.00 C ATOM 635 O SER A 40 -10.717 2.080 -1.686 1.00 0.00 O ATOM 636 CB SER A 40 -12.384 0.675 -3.274 1.00 0.00 C ATOM 637 OG SER A 40 -12.478 0.534 -1.863 1.00 0.00 O ATOM 0 H SER A 40 -10.841 -1.302 -3.229 1.00 0.00 H new ATOM 0 HA SER A 40 -10.823 1.239 -4.647 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.907 1.575 -3.597 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.866 -0.168 -3.768 1.00 0.00 H new ATOM 0 HG SER A 40 -12.206 1.371 -1.432 1.00 0.00 H new ATOM 643 N CYS A 41 -8.827 1.654 -2.831 1.00 0.00 N ATOM 644 CA CYS A 41 -7.980 2.398 -1.906 1.00 0.00 C ATOM 645 C CYS A 41 -8.546 3.792 -1.655 1.00 0.00 C ATOM 646 O CYS A 41 -9.133 4.404 -2.547 1.00 0.00 O ATOM 647 CB CYS A 41 -6.564 2.518 -2.471 1.00 0.00 C ATOM 648 SG CYS A 41 -5.451 3.119 -1.177 1.00 0.00 S ATOM 0 H CYS A 41 -8.330 1.228 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.951 1.855 -0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.224 1.550 -2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.556 3.202 -3.320 1.00 0.00 H new ATOM 653 N SER A 42 -8.360 4.289 -0.437 1.00 0.00 N ATOM 654 CA SER A 42 -8.850 5.614 -0.079 1.00 0.00 C ATOM 655 C SER A 42 -7.685 6.584 0.097 1.00 0.00 C ATOM 656 O SER A 42 -7.224 6.823 1.214 1.00 0.00 O ATOM 657 CB SER A 42 -9.661 5.540 1.216 1.00 0.00 C ATOM 658 OG SER A 42 -10.916 6.180 1.023 1.00 0.00 O ATOM 0 H SER A 42 -7.876 3.797 0.315 1.00 0.00 H new ATOM 0 HA SER A 42 -9.490 5.976 -0.884 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.811 4.500 1.505 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.116 6.021 2.028 1.00 0.00 H new ATOM 0 HG SER A 42 -11.438 6.132 1.851 1.00 0.00 H new ATOM 664 N GLU A 43 -7.210 7.136 -1.014 1.00 0.00 N ATOM 665 CA GLU A 43 -6.096 8.076 -0.972 1.00 0.00 C ATOM 666 C GLU A 43 -6.365 9.182 0.045 1.00 0.00 C ATOM 667 O GLU A 43 -7.275 9.992 -0.132 1.00 0.00 O ATOM 668 CB GLU A 43 -5.880 8.692 -2.354 1.00 0.00 C ATOM 669 CG GLU A 43 -4.457 9.242 -2.452 1.00 0.00 C ATOM 670 CD GLU A 43 -4.309 10.088 -3.712 1.00 0.00 C ATOM 671 OE1 GLU A 43 -4.202 9.509 -4.780 1.00 0.00 O ATOM 672 OE2 GLU A 43 -4.306 11.302 -3.589 1.00 0.00 O ATOM 0 H GLU A 43 -7.576 6.951 -1.948 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.199 7.534 -0.673 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.045 7.942 -3.128 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.602 9.490 -2.525 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.230 9.843 -1.572 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.741 8.420 -2.470 1.00 0.00 H new ATOM 679 N THR A 44 -5.567 9.209 1.107 1.00 0.00 N ATOM 680 CA THR A 44 -5.727 10.219 2.148 1.00 0.00 C ATOM 681 C THR A 44 -4.387 10.515 2.814 1.00 0.00 C ATOM 682 O THR A 44 -3.475 9.687 2.789 1.00 0.00 O ATOM 683 CB THR A 44 -6.727 9.732 3.198 1.00 0.00 C ATOM 684 OG1 THR A 44 -6.456 8.374 3.513 1.00 0.00 O ATOM 685 CG2 THR A 44 -8.149 9.856 2.648 1.00 0.00 C ATOM 0 H THR A 44 -4.807 8.548 1.270 1.00 0.00 H new ATOM 0 HA THR A 44 -6.102 11.134 1.689 1.00 0.00 H new ATOM 0 HB THR A 44 -6.634 10.340 4.098 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.764 7.801 2.780 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.860 9.509 3.397 1.00 0.00 H new ATOM 0 HG22 THR A 44 -8.356 10.899 2.407 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.245 9.249 1.748 1.00 0.00 H new ATOM 693 N GLU A 45 -4.271 11.697 3.411 1.00 0.00 N ATOM 694 CA GLU A 45 -3.034 12.083 4.079 1.00 0.00 C ATOM 695 C GLU A 45 -2.570 10.979 5.023 1.00 0.00 C ATOM 696 O GLU A 45 -1.380 10.677 5.102 1.00 0.00 O ATOM 697 CB GLU A 45 -3.243 13.381 4.863 1.00 0.00 C ATOM 698 CG GLU A 45 -3.756 13.058 6.268 1.00 0.00 C ATOM 699 CD GLU A 45 -4.168 14.342 6.980 1.00 0.00 C ATOM 700 OE1 GLU A 45 -4.352 15.339 6.303 1.00 0.00 O ATOM 701 OE2 GLU A 45 -4.291 14.309 8.194 1.00 0.00 O ATOM 0 H GLU A 45 -5.011 12.398 3.446 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.267 12.242 3.321 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.306 13.934 4.926 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.956 14.020 4.343 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.605 12.378 6.207 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -2.980 12.548 6.839 1.00 0.00 H new ATOM 708 N ASN A 46 -3.520 10.376 5.731 1.00 0.00 N ATOM 709 CA ASN A 46 -3.197 9.301 6.663 1.00 0.00 C ATOM 710 C ASN A 46 -2.798 8.045 5.898 1.00 0.00 C ATOM 711 O ASN A 46 -1.821 7.380 6.242 1.00 0.00 O ATOM 712 CB ASN A 46 -4.406 9.000 7.551 1.00 0.00 C ATOM 713 CG ASN A 46 -3.940 8.447 8.894 1.00 0.00 C ATOM 714 OD1 ASN A 46 -2.761 8.547 9.234 1.00 0.00 O ATOM 715 ND2 ASN A 46 -4.803 7.866 9.683 1.00 0.00 N ATOM 0 H ASN A 46 -4.511 10.611 5.678 1.00 0.00 H new ATOM 0 HA ASN A 46 -2.362 9.618 7.287 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.990 9.907 7.705 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -5.059 8.280 7.059 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.501 7.494 10.583 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.779 7.784 9.399 1.00 0.00 H new ATOM 722 N ASN A 47 -3.561 7.730 4.856 1.00 0.00 N ATOM 723 CA ASN A 47 -3.277 6.555 4.043 1.00 0.00 C ATOM 724 C ASN A 47 -3.321 6.914 2.561 1.00 0.00 C ATOM 725 O ASN A 47 -4.381 7.218 2.015 1.00 0.00 O ATOM 726 CB ASN A 47 -4.292 5.450 4.345 1.00 0.00 C ATOM 727 CG ASN A 47 -4.452 4.539 3.133 1.00 0.00 C ATOM 728 OD1 ASN A 47 -3.980 3.321 3.176 1.00 0.00 O flip ATOM 729 ND2 ASN A 47 -5.021 4.944 2.120 1.00 0.00 N flip ATOM 0 H ASN A 47 -4.374 8.268 4.557 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.278 6.195 4.286 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -3.962 4.868 5.206 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.254 5.891 4.608 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.389 5.895 2.087 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.125 4.329 1.313 1.00 0.00 H new ATOM 736 N LYS A 48 -2.157 6.881 1.922 1.00 0.00 N ATOM 737 CA LYS A 48 -2.062 7.211 0.504 1.00 0.00 C ATOM 738 C LYS A 48 -2.459 6.018 -0.361 1.00 0.00 C ATOM 739 O LYS A 48 -2.723 4.929 0.147 1.00 0.00 O ATOM 740 CB LYS A 48 -0.632 7.636 0.160 1.00 0.00 C ATOM 741 CG LYS A 48 -0.315 8.968 0.843 1.00 0.00 C ATOM 742 CD LYS A 48 -0.757 10.124 -0.058 1.00 0.00 C ATOM 743 CE LYS A 48 0.428 10.599 -0.901 1.00 0.00 C ATOM 744 NZ LYS A 48 -0.065 11.119 -2.206 1.00 0.00 N ATOM 0 H LYS A 48 -1.270 6.631 2.360 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.748 8.034 0.301 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.074 6.872 0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.521 7.734 -0.920 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.826 9.026 1.804 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.754 9.039 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.572 9.802 -0.706 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.138 10.946 0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.975 11.378 -0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.124 9.776 -1.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.741 11.442 -2.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.569 10.363 -2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.712 11.916 -2.040 1.00 0.00 H new ATOM 758 N CYS A 49 -2.497 6.238 -1.672 1.00 0.00 N ATOM 759 CA CYS A 49 -2.860 5.181 -2.609 1.00 0.00 C ATOM 760 C CYS A 49 -2.020 5.286 -3.878 1.00 0.00 C ATOM 761 O CYS A 49 -1.939 6.350 -4.492 1.00 0.00 O ATOM 762 CB CYS A 49 -4.343 5.287 -2.973 1.00 0.00 C ATOM 763 SG CYS A 49 -5.350 5.114 -1.480 1.00 0.00 S ATOM 0 H CYS A 49 -2.282 7.135 -2.108 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.671 4.219 -2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.543 6.247 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.607 4.513 -3.693 1.00 0.00 H new ATOM 768 N CYS A 50 -1.401 4.178 -4.268 1.00 0.00 N ATOM 769 CA CYS A 50 -0.575 4.163 -5.468 1.00 0.00 C ATOM 770 C CYS A 50 -1.013 3.041 -6.401 1.00 0.00 C ATOM 771 O CYS A 50 -1.814 2.187 -6.026 1.00 0.00 O ATOM 772 CB CYS A 50 0.895 3.973 -5.094 1.00 0.00 C ATOM 773 SG CYS A 50 1.940 4.783 -6.331 1.00 0.00 S ATOM 0 H CYS A 50 -1.455 3.286 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.695 5.118 -5.980 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.088 4.394 -4.107 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.133 2.911 -5.040 1.00 0.00 H new ATOM 778 N SER A 51 -0.481 3.051 -7.618 1.00 0.00 N ATOM 779 CA SER A 51 -0.825 2.027 -8.598 1.00 0.00 C ATOM 780 C SER A 51 0.414 1.591 -9.371 1.00 0.00 C ATOM 781 O SER A 51 0.324 1.176 -10.527 1.00 0.00 O ATOM 782 CB SER A 51 -1.872 2.568 -9.571 1.00 0.00 C ATOM 783 OG SER A 51 -2.693 1.498 -10.020 1.00 0.00 O ATOM 0 H SER A 51 0.184 3.750 -7.948 1.00 0.00 H new ATOM 0 HA SER A 51 -1.232 1.165 -8.070 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.481 3.328 -9.082 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.384 3.048 -10.419 1.00 0.00 H new ATOM 0 HG SER A 51 -3.580 1.572 -9.611 1.00 0.00 H new ATOM 789 N THR A 52 1.573 1.687 -8.723 1.00 0.00 N ATOM 790 CA THR A 52 2.828 1.300 -9.357 1.00 0.00 C ATOM 791 C THR A 52 3.521 0.211 -8.546 1.00 0.00 C ATOM 792 O THR A 52 3.196 -0.013 -7.380 1.00 0.00 O ATOM 793 CB THR A 52 3.748 2.515 -9.479 1.00 0.00 C ATOM 794 OG1 THR A 52 2.961 3.685 -9.650 1.00 0.00 O ATOM 795 CG2 THR A 52 4.673 2.339 -10.685 1.00 0.00 C ATOM 0 H THR A 52 1.668 2.027 -7.766 1.00 0.00 H new ATOM 0 HA THR A 52 2.608 0.912 -10.352 1.00 0.00 H new ATOM 0 HB THR A 52 4.349 2.609 -8.575 1.00 0.00 H new ATOM 0 HG1 THR A 52 2.665 4.011 -8.775 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.328 3.206 -10.771 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.276 1.440 -10.553 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.075 2.245 -11.592 1.00 0.00 H new ATOM 803 N ASP A 53 4.476 -0.468 -9.175 1.00 0.00 N ATOM 804 CA ASP A 53 5.207 -1.538 -8.506 1.00 0.00 C ATOM 805 C ASP A 53 6.255 -0.968 -7.554 1.00 0.00 C ATOM 806 O ASP A 53 7.131 -0.204 -7.962 1.00 0.00 O ATOM 807 CB ASP A 53 5.891 -2.429 -9.543 1.00 0.00 C ATOM 808 CG ASP A 53 7.024 -1.665 -10.216 1.00 0.00 C ATOM 809 OD1 ASP A 53 6.799 -0.529 -10.598 1.00 0.00 O ATOM 810 OD2 ASP A 53 8.100 -2.226 -10.336 1.00 0.00 O ATOM 0 H ASP A 53 4.760 -0.298 -10.140 1.00 0.00 H new ATOM 0 HA ASP A 53 4.495 -2.128 -7.929 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.281 -3.327 -9.063 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.167 -2.755 -10.290 1.00 0.00 H new ATOM 815 N ARG A 54 6.160 -1.354 -6.286 1.00 0.00 N ATOM 816 CA ARG A 54 7.105 -0.888 -5.277 1.00 0.00 C ATOM 817 C ARG A 54 6.953 0.610 -5.042 1.00 0.00 C ATOM 818 O ARG A 54 7.910 1.288 -4.668 1.00 0.00 O ATOM 819 CB ARG A 54 8.537 -1.197 -5.720 1.00 0.00 C ATOM 820 CG ARG A 54 9.472 -1.138 -4.509 1.00 0.00 C ATOM 821 CD ARG A 54 10.827 -0.572 -4.935 1.00 0.00 C ATOM 822 NE ARG A 54 11.867 -1.003 -4.007 1.00 0.00 N ATOM 823 CZ ARG A 54 12.270 -2.269 -3.967 1.00 0.00 C ATOM 824 NH1 ARG A 54 11.739 -3.146 -4.773 1.00 0.00 N ATOM 825 NH2 ARG A 54 13.198 -2.633 -3.124 1.00 0.00 N ATOM 0 H ARG A 54 5.441 -1.986 -5.933 1.00 0.00 H new ATOM 0 HA ARG A 54 6.893 -1.409 -4.344 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.582 -2.185 -6.179 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.858 -0.480 -6.475 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.035 -0.514 -3.729 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.599 -2.135 -4.086 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.068 -0.907 -5.944 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.782 0.517 -4.962 1.00 0.00 H new ATOM 0 HE ARG A 54 12.292 -0.321 -3.378 1.00 0.00 H new ATOM 0 HH11 ARG A 54 11.016 -2.860 -5.433 1.00 0.00 H new ATOM 0 HH12 ARG A 54 12.047 -4.118 -4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 54 13.614 -1.946 -2.496 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.507 -3.605 -3.094 1.00 0.00 H new ATOM 839 N CYS A 55 5.747 1.123 -5.258 1.00 0.00 N ATOM 840 CA CYS A 55 5.494 2.544 -5.058 1.00 0.00 C ATOM 841 C CYS A 55 5.920 2.964 -3.656 1.00 0.00 C ATOM 842 O CYS A 55 6.801 3.808 -3.492 1.00 0.00 O ATOM 843 CB CYS A 55 4.010 2.852 -5.259 1.00 0.00 C ATOM 844 SG CYS A 55 3.807 4.623 -5.579 1.00 0.00 S ATOM 0 H CYS A 55 4.939 0.584 -5.568 1.00 0.00 H new ATOM 0 HA CYS A 55 6.076 3.104 -5.790 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.616 2.272 -6.093 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.443 2.563 -4.374 1.00 0.00 H new