USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 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 1 CYS N :NH3+ 147:sc= 1.05 (180deg=0.0505) USER MOD Single : A 5 HIS : no HD1:sc= -0.729 X(o=-0.73,f=-0.54) USER MOD Single : A 7 SER OG : rot -54:sc= 1.24 USER MOD Single : A 11 GLN : amide:sc= -0.291 X(o=-0.29,f=-0.038) USER MOD Single : A 12 GLN : amide:sc= -8.34! C(o=-8.3!,f=-21!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.5 K(o=-1.5,f=-4.1!) USER MOD Single : A 32 TYR OH : rot 165:sc= -0.0932 USER MOD Single : A 35 LYS NZ :NH3+ -121:sc= -0.092 (180deg=-2.08!) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.884 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.902 -4.226 3.536 1.00 0.00 N ATOM 2 CA CYS A 1 -11.531 -3.682 3.336 1.00 0.00 C ATOM 3 C CYS A 1 -11.298 -3.316 1.874 1.00 0.00 C ATOM 4 O CYS A 1 -12.228 -3.321 1.068 1.00 0.00 O ATOM 5 CB CYS A 1 -10.486 -4.718 3.789 1.00 0.00 C ATOM 6 SG CYS A 1 -11.165 -6.274 4.465 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.885 -4.942 4.290 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.546 -3.455 3.806 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.235 -4.662 2.652 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.430 -2.778 3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.847 -4.959 2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.850 -4.260 4.546 1.00 0.00 H new ATOM 11 N VAL A 2 -10.050 -3.009 1.538 1.00 0.00 N ATOM 12 CA VAL A 2 -9.694 -2.652 0.172 1.00 0.00 C ATOM 13 C VAL A 2 -9.207 -3.874 -0.590 1.00 0.00 C ATOM 14 O VAL A 2 -9.179 -4.978 -0.048 1.00 0.00 O ATOM 15 CB VAL A 2 -8.623 -1.532 0.139 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.211 -2.105 0.175 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.815 -0.643 -1.085 1.00 0.00 C ATOM 0 H VAL A 2 -9.269 -3.001 2.194 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.591 -2.270 -0.314 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.752 -0.923 1.034 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.487 -1.290 0.150 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.076 -2.683 1.089 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.059 -2.752 -0.689 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.054 0.137 -1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.725 -1.245 -1.989 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.804 -0.185 -1.051 1.00 0.00 H new ATOM 27 N ARG A 3 -8.838 -3.684 -1.844 1.00 0.00 N ATOM 28 CA ARG A 3 -8.375 -4.792 -2.658 1.00 0.00 C ATOM 29 C ARG A 3 -6.918 -5.131 -2.347 1.00 0.00 C ATOM 30 O ARG A 3 -6.353 -4.642 -1.370 1.00 0.00 O ATOM 31 CB ARG A 3 -8.546 -4.467 -4.145 1.00 0.00 C ATOM 32 CG ARG A 3 -9.966 -4.671 -4.649 1.00 0.00 C ATOM 33 CD ARG A 3 -10.224 -3.886 -5.926 1.00 0.00 C ATOM 34 NE ARG A 3 -11.095 -2.735 -5.694 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.750 -2.094 -6.658 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.638 -2.489 -7.920 1.00 0.00 N ATOM 37 NH2 ARG A 3 -12.521 -1.057 -6.362 1.00 0.00 N ATOM 0 H ARG A 3 -8.850 -2.781 -2.317 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.981 -5.666 -2.419 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.252 -3.432 -4.319 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.869 -5.093 -4.726 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.139 -5.732 -4.832 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.674 -4.360 -3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.275 -3.545 -6.340 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.679 -4.541 -6.669 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.207 -2.404 -4.736 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.048 -3.287 -8.154 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.142 -1.994 -8.656 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.613 -0.750 -5.394 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.023 -0.567 -7.102 1.00 0.00 H new ATOM 51 N LEU A 4 -6.321 -5.979 -3.179 1.00 0.00 N ATOM 52 CA LEU A 4 -4.940 -6.394 -2.993 1.00 0.00 C ATOM 53 C LEU A 4 -3.980 -5.238 -3.234 1.00 0.00 C ATOM 54 O LEU A 4 -2.936 -5.137 -2.588 1.00 0.00 O ATOM 55 CB LEU A 4 -4.620 -7.539 -3.949 1.00 0.00 C ATOM 56 CG LEU A 4 -3.208 -8.099 -3.823 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.166 -9.216 -2.793 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.706 -8.589 -5.172 1.00 0.00 C ATOM 0 H LEU A 4 -6.777 -6.393 -3.992 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.817 -6.726 -1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.333 -8.346 -3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.769 -7.193 -4.972 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.549 -7.300 -3.484 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.150 -9.603 -2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.480 -8.829 -1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.838 -10.018 -3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.697 -8.985 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.366 -9.374 -5.543 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.695 -7.760 -5.879 1.00 0.00 H new ATOM 70 N HIS A 5 -4.340 -4.366 -4.166 1.00 0.00 N ATOM 71 CA HIS A 5 -3.518 -3.220 -4.495 1.00 0.00 C ATOM 72 C HIS A 5 -4.360 -2.092 -5.081 1.00 0.00 C ATOM 73 O HIS A 5 -4.293 -1.806 -6.275 1.00 0.00 O ATOM 74 CB HIS A 5 -2.407 -3.614 -5.472 1.00 0.00 C ATOM 75 CG HIS A 5 -2.867 -4.532 -6.561 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.065 -5.513 -7.107 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.055 -4.618 -7.206 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.739 -6.161 -8.041 1.00 0.00 C ATOM 79 NE2 HIS A 5 -3.949 -5.638 -8.119 1.00 0.00 N ATOM 0 H HIS A 5 -5.202 -4.435 -4.708 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.061 -2.862 -3.573 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.991 -2.711 -5.920 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.601 -4.095 -4.918 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.924 -4.000 -7.034 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.364 -6.979 -8.639 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.686 -5.943 -8.755 1.00 0.00 H new ATOM 88 N GLU A 6 -5.153 -1.453 -4.226 1.00 0.00 N ATOM 89 CA GLU A 6 -6.010 -0.353 -4.649 1.00 0.00 C ATOM 90 C GLU A 6 -6.000 0.766 -3.614 1.00 0.00 C ATOM 91 O GLU A 6 -5.523 0.584 -2.493 1.00 0.00 O ATOM 92 CB GLU A 6 -7.439 -0.850 -4.868 1.00 0.00 C ATOM 93 CG GLU A 6 -8.294 0.096 -5.694 1.00 0.00 C ATOM 94 CD GLU A 6 -9.182 0.978 -4.838 1.00 0.00 C ATOM 95 OE1 GLU A 6 -9.661 0.496 -3.788 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.401 2.147 -5.215 1.00 0.00 O ATOM 0 H GLU A 6 -5.219 -1.680 -3.234 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.623 0.041 -5.589 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.405 -1.821 -5.363 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.914 -1.003 -3.899 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.647 0.724 -6.306 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.915 -0.484 -6.377 1.00 0.00 H new ATOM 103 N SER A 7 -6.531 1.924 -3.995 1.00 0.00 N ATOM 104 CA SER A 7 -6.583 3.070 -3.096 1.00 0.00 C ATOM 105 C SER A 7 -7.500 2.785 -1.910 1.00 0.00 C ATOM 106 O SER A 7 -8.536 2.137 -2.059 1.00 0.00 O ATOM 107 CB SER A 7 -7.068 4.312 -3.845 1.00 0.00 C ATOM 108 OG SER A 7 -8.479 4.306 -3.984 1.00 0.00 O ATOM 0 H SER A 7 -6.930 2.093 -4.918 1.00 0.00 H new ATOM 0 HA SER A 7 -5.576 3.254 -2.720 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.756 5.208 -3.309 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.603 4.351 -4.830 1.00 0.00 H new ATOM 0 HG SER A 7 -8.763 3.466 -4.402 1.00 0.00 H new ATOM 114 N CYS A 8 -7.112 3.271 -0.735 1.00 0.00 N ATOM 115 CA CYS A 8 -7.903 3.062 0.474 1.00 0.00 C ATOM 116 C CYS A 8 -8.581 4.354 0.924 1.00 0.00 C ATOM 117 O CYS A 8 -9.558 4.316 1.671 1.00 0.00 O ATOM 118 CB CYS A 8 -7.018 2.518 1.598 1.00 0.00 C ATOM 119 SG CYS A 8 -5.757 3.692 2.191 1.00 0.00 S ATOM 0 H CYS A 8 -6.258 3.810 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.680 2.333 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.652 2.229 2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.520 1.614 1.248 1.00 0.00 H new ATOM 124 N LEU A 9 -8.050 5.492 0.460 1.00 0.00 N ATOM 125 CA LEU A 9 -8.577 6.823 0.795 1.00 0.00 C ATOM 126 C LEU A 9 -9.473 6.807 2.036 1.00 0.00 C ATOM 127 O LEU A 9 -10.651 6.463 1.968 1.00 0.00 O ATOM 128 CB LEU A 9 -9.331 7.421 -0.403 1.00 0.00 C ATOM 129 CG LEU A 9 -10.660 6.752 -0.769 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.338 7.509 -1.901 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.443 5.296 -1.157 1.00 0.00 C ATOM 0 H LEU A 9 -7.241 5.517 -0.160 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.719 7.453 1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.523 8.474 -0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.677 7.382 -1.274 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.309 6.778 0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.281 7.022 -2.151 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.531 8.535 -1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.689 7.512 -2.777 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.400 4.841 -1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.775 5.244 -2.017 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.998 4.759 -0.319 1.00 0.00 H new ATOM 143 N GLY A 10 -8.899 7.184 3.174 1.00 0.00 N ATOM 144 CA GLY A 10 -9.654 7.207 4.412 1.00 0.00 C ATOM 145 C GLY A 10 -8.795 6.881 5.620 1.00 0.00 C ATOM 146 O GLY A 10 -9.074 7.339 6.728 1.00 0.00 O ATOM 0 H GLY A 10 -7.925 7.474 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.102 8.192 4.543 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.473 6.491 4.348 1.00 0.00 H new ATOM 150 N GLN A 11 -7.747 6.089 5.402 1.00 0.00 N ATOM 151 CA GLN A 11 -6.832 5.693 6.476 1.00 0.00 C ATOM 152 C GLN A 11 -7.447 4.636 7.397 1.00 0.00 C ATOM 153 O GLN A 11 -6.733 3.796 7.944 1.00 0.00 O ATOM 154 CB GLN A 11 -6.407 6.911 7.296 1.00 0.00 C ATOM 155 CG GLN A 11 -6.020 8.113 6.450 1.00 0.00 C ATOM 156 CD GLN A 11 -4.588 8.043 5.958 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.324 8.149 4.762 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.653 7.864 6.885 1.00 0.00 N ATOM 0 H GLN A 11 -7.508 5.706 4.487 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.956 5.252 6.001 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.224 7.193 7.960 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.563 6.636 7.928 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.691 8.181 5.594 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.155 9.023 7.035 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.917 7.781 7.867 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.671 7.810 6.615 1.00 0.00 H new ATOM 167 N GLN A 12 -8.765 4.676 7.572 1.00 0.00 N ATOM 168 CA GLN A 12 -9.449 3.715 8.429 1.00 0.00 C ATOM 169 C GLN A 12 -9.842 2.456 7.654 1.00 0.00 C ATOM 170 O GLN A 12 -10.435 1.536 8.217 1.00 0.00 O ATOM 171 CB GLN A 12 -10.695 4.345 9.064 1.00 0.00 C ATOM 172 CG GLN A 12 -11.387 5.386 8.194 1.00 0.00 C ATOM 173 CD GLN A 12 -11.694 4.873 6.801 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.815 4.813 5.942 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.949 4.503 6.570 1.00 0.00 N ATOM 0 H GLN A 12 -9.379 5.362 7.133 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.753 3.429 9.218 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.407 3.554 9.299 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.411 4.809 10.008 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.314 5.697 8.675 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.754 6.270 8.120 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.645 4.570 7.312 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.216 4.152 5.650 1.00 0.00 H new ATOM 184 N VAL A 13 -9.508 2.416 6.366 1.00 0.00 N ATOM 185 CA VAL A 13 -9.829 1.266 5.529 1.00 0.00 C ATOM 186 C VAL A 13 -8.588 0.423 5.247 1.00 0.00 C ATOM 187 O VAL A 13 -7.922 0.607 4.228 1.00 0.00 O ATOM 188 CB VAL A 13 -10.457 1.699 4.189 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.928 0.487 3.401 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.603 2.673 4.426 1.00 0.00 C ATOM 0 H VAL A 13 -9.016 3.166 5.881 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.552 0.668 6.084 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.695 2.209 3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.368 0.814 2.459 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.080 -0.167 3.198 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.674 -0.056 3.981 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.034 2.968 3.469 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.368 2.193 5.036 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.228 3.557 4.943 1.00 0.00 H new ATOM 200 N PRO A 14 -8.258 -0.523 6.147 1.00 0.00 N ATOM 201 CA PRO A 14 -7.091 -1.392 5.982 1.00 0.00 C ATOM 202 C PRO A 14 -7.269 -2.390 4.846 1.00 0.00 C ATOM 203 O PRO A 14 -8.390 -2.694 4.442 1.00 0.00 O ATOM 204 CB PRO A 14 -6.991 -2.124 7.320 1.00 0.00 C ATOM 205 CG PRO A 14 -8.372 -2.091 7.879 1.00 0.00 C ATOM 206 CD PRO A 14 -8.996 -0.812 7.389 1.00 0.00 C ATOM 0 HA PRO A 14 -6.197 -0.822 5.727 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.644 -3.148 7.185 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.283 -1.633 7.987 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.946 -2.956 7.547 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.351 -2.121 8.968 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.063 -0.932 7.203 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.887 -0.008 8.117 1.00 0.00 H new ATOM 214 N CYS A 15 -6.153 -2.896 4.334 1.00 0.00 N ATOM 215 CA CYS A 15 -6.182 -3.861 3.240 1.00 0.00 C ATOM 216 C CYS A 15 -6.808 -5.182 3.676 1.00 0.00 C ATOM 217 O CYS A 15 -6.530 -5.684 4.765 1.00 0.00 O ATOM 218 CB CYS A 15 -4.773 -4.111 2.705 1.00 0.00 C ATOM 219 SG CYS A 15 -4.735 -4.831 1.033 1.00 0.00 S ATOM 0 H CYS A 15 -5.217 -2.654 4.658 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.797 -3.435 2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.226 -3.168 2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.248 -4.778 3.389 1.00 0.00 H new ATOM 224 N CYS A 16 -7.645 -5.746 2.810 1.00 0.00 N ATOM 225 CA CYS A 16 -8.301 -7.018 3.092 1.00 0.00 C ATOM 226 C CYS A 16 -7.316 -8.184 3.000 1.00 0.00 C ATOM 227 O CYS A 16 -7.665 -9.324 3.310 1.00 0.00 O ATOM 228 CB CYS A 16 -9.459 -7.242 2.117 1.00 0.00 C ATOM 229 SG CYS A 16 -11.067 -7.580 2.911 1.00 0.00 S ATOM 0 H CYS A 16 -7.885 -5.341 1.905 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.687 -6.976 4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.559 -6.360 1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.209 -8.077 1.463 1.00 0.00 H new ATOM 234 N ASP A 17 -6.088 -7.903 2.560 1.00 0.00 N ATOM 235 CA ASP A 17 -5.075 -8.944 2.419 1.00 0.00 C ATOM 236 C ASP A 17 -4.230 -9.086 3.687 1.00 0.00 C ATOM 237 O ASP A 17 -3.789 -8.091 4.267 1.00 0.00 O ATOM 238 CB ASP A 17 -4.170 -8.637 1.224 1.00 0.00 C ATOM 239 CG ASP A 17 -4.633 -9.330 -0.043 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.382 -10.547 -0.179 1.00 0.00 O ATOM 241 OD2 ASP A 17 -5.245 -8.658 -0.899 1.00 0.00 O ATOM 0 H ASP A 17 -5.775 -6.969 2.297 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.592 -9.889 2.253 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.145 -7.560 1.058 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.151 -8.948 1.454 1.00 0.00 H new ATOM 246 N PRO A 18 -3.978 -10.334 4.129 1.00 0.00 N ATOM 247 CA PRO A 18 -3.171 -10.598 5.323 1.00 0.00 C ATOM 248 C PRO A 18 -1.799 -9.946 5.230 1.00 0.00 C ATOM 249 O PRO A 18 -1.147 -9.997 4.187 1.00 0.00 O ATOM 250 CB PRO A 18 -3.043 -12.129 5.356 1.00 0.00 C ATOM 251 CG PRO A 18 -3.455 -12.591 3.998 1.00 0.00 C ATOM 252 CD PRO A 18 -4.442 -11.578 3.497 1.00 0.00 C ATOM 0 HA PRO A 18 -3.629 -10.189 6.224 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.021 -12.433 5.581 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.681 -12.560 6.128 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.595 -12.660 3.332 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.904 -13.583 4.043 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.433 -11.507 2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.462 -11.826 3.792 1.00 0.00 H new ATOM 260 N CYS A 19 -1.370 -9.320 6.320 1.00 0.00 N ATOM 261 CA CYS A 19 -0.079 -8.644 6.351 1.00 0.00 C ATOM 262 C CYS A 19 -0.050 -7.480 5.358 1.00 0.00 C ATOM 263 O CYS A 19 1.014 -6.942 5.049 1.00 0.00 O ATOM 264 CB CYS A 19 1.050 -9.632 6.038 1.00 0.00 C ATOM 265 SG CYS A 19 2.725 -8.925 6.176 1.00 0.00 S ATOM 0 H CYS A 19 -1.896 -9.267 7.192 1.00 0.00 H new ATOM 0 HA CYS A 19 0.070 -8.245 7.354 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.970 -10.483 6.715 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.912 -10.015 5.027 1.00 0.00 H new ATOM 270 N ALA A 20 -1.224 -7.086 4.862 1.00 0.00 N ATOM 271 CA ALA A 20 -1.314 -5.986 3.912 1.00 0.00 C ATOM 272 C ALA A 20 -1.904 -4.743 4.568 1.00 0.00 C ATOM 273 O ALA A 20 -2.963 -4.800 5.192 1.00 0.00 O ATOM 274 CB ALA A 20 -2.144 -6.399 2.704 1.00 0.00 C ATOM 0 H ALA A 20 -2.119 -7.512 5.103 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.306 -5.741 3.577 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.203 -5.567 2.002 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.676 -7.254 2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.148 -6.672 3.029 1.00 0.00 H new ATOM 280 N THR A 21 -1.208 -3.619 4.424 1.00 0.00 N ATOM 281 CA THR A 21 -1.661 -2.359 5.003 1.00 0.00 C ATOM 282 C THR A 21 -1.527 -1.225 3.994 1.00 0.00 C ATOM 283 O THR A 21 -0.577 -1.189 3.212 1.00 0.00 O ATOM 284 CB THR A 21 -0.857 -2.035 6.262 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.352 -0.862 6.885 1.00 0.00 O ATOM 286 CG2 THR A 21 0.618 -1.826 5.995 1.00 0.00 C ATOM 0 H THR A 21 -0.328 -3.555 3.911 1.00 0.00 H new ATOM 0 HA THR A 21 -2.712 -2.464 5.271 1.00 0.00 H new ATOM 0 HB THR A 21 -0.972 -2.905 6.909 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.826 -0.672 7.690 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.129 -1.600 6.931 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.041 -2.732 5.561 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.748 -0.996 5.301 1.00 0.00 H new ATOM 294 N CYS A 22 -2.481 -0.302 4.011 1.00 0.00 N ATOM 295 CA CYS A 22 -2.465 0.828 3.089 1.00 0.00 C ATOM 296 C CYS A 22 -1.368 1.824 3.453 1.00 0.00 C ATOM 297 O CYS A 22 -1.020 1.983 4.622 1.00 0.00 O ATOM 298 CB CYS A 22 -3.820 1.532 3.079 1.00 0.00 C ATOM 299 SG CYS A 22 -4.000 2.773 1.758 1.00 0.00 S ATOM 0 H CYS A 22 -3.274 -0.313 4.652 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.258 0.437 2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.606 0.784 2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.973 2.017 4.043 1.00 0.00 H new ATOM 304 N TYR A 23 -0.834 2.494 2.437 1.00 0.00 N ATOM 305 CA TYR A 23 0.219 3.483 2.639 1.00 0.00 C ATOM 306 C TYR A 23 0.204 4.519 1.519 1.00 0.00 C ATOM 307 O TYR A 23 -0.203 4.223 0.393 1.00 0.00 O ATOM 308 CB TYR A 23 1.591 2.798 2.723 1.00 0.00 C ATOM 309 CG TYR A 23 2.228 2.512 1.379 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.478 2.007 0.323 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.581 2.749 1.166 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.059 1.747 -0.904 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.168 2.492 -0.057 1.00 0.00 C ATOM 314 CZ TYR A 23 3.403 1.990 -1.089 1.00 0.00 C ATOM 315 OH TYR A 23 3.984 1.732 -2.309 1.00 0.00 O ATOM 0 H TYR A 23 -1.114 2.370 1.464 1.00 0.00 H new ATOM 0 HA TYR A 23 0.033 3.996 3.582 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.264 3.429 3.304 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.483 1.860 3.268 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.425 1.815 0.464 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.184 3.141 1.972 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.462 1.355 -1.714 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.221 2.683 -0.205 1.00 0.00 H new ATOM 0 HH TYR A 23 4.937 1.959 -2.272 1.00 0.00 H new ATOM 325 N CYS A 24 0.646 5.732 1.836 1.00 0.00 N ATOM 326 CA CYS A 24 0.679 6.813 0.857 1.00 0.00 C ATOM 327 C CYS A 24 2.101 7.064 0.367 1.00 0.00 C ATOM 328 O CYS A 24 3.050 7.055 1.151 1.00 0.00 O ATOM 329 CB CYS A 24 0.104 8.095 1.461 1.00 0.00 C ATOM 330 SG CYS A 24 -1.426 7.848 2.419 1.00 0.00 S ATOM 0 H CYS A 24 0.986 5.991 2.762 1.00 0.00 H new ATOM 0 HA CYS A 24 0.068 6.514 0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.856 8.547 2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.094 8.805 0.658 1.00 0.00 H new ATOM 335 N ARG A 25 2.242 7.294 -0.937 1.00 0.00 N ATOM 336 CA ARG A 25 3.551 7.556 -1.526 1.00 0.00 C ATOM 337 C ARG A 25 4.058 8.943 -1.150 1.00 0.00 C ATOM 338 O ARG A 25 5.223 9.273 -1.376 1.00 0.00 O ATOM 339 CB ARG A 25 3.491 7.407 -3.042 1.00 0.00 C ATOM 340 CG ARG A 25 4.424 6.337 -3.587 1.00 0.00 C ATOM 341 CD ARG A 25 5.746 6.932 -4.047 1.00 0.00 C ATOM 342 NE ARG A 25 5.556 7.964 -5.064 1.00 0.00 N ATOM 343 CZ ARG A 25 6.474 8.877 -5.371 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.644 8.891 -4.746 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.222 9.781 -6.310 1.00 0.00 N ATOM 0 H ARG A 25 1.469 7.304 -1.602 1.00 0.00 H new ATOM 0 HA ARG A 25 4.251 6.822 -1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.468 7.169 -3.335 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.740 8.363 -3.503 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.609 5.588 -2.817 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.944 5.825 -4.421 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.269 7.358 -3.191 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.380 6.141 -4.447 1.00 0.00 H new ATOM 0 HE ARG A 25 4.669 7.986 -5.567 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.845 8.199 -4.024 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.343 9.594 -4.987 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.325 9.775 -6.796 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.925 10.481 -6.546 1.00 0.00 H new ATOM 359 N PHE A 26 3.179 9.748 -0.573 1.00 0.00 N ATOM 360 CA PHE A 26 3.523 11.096 -0.156 1.00 0.00 C ATOM 361 C PHE A 26 2.765 11.453 1.120 1.00 0.00 C ATOM 362 O PHE A 26 2.370 10.568 1.880 1.00 0.00 O ATOM 363 CB PHE A 26 3.199 12.090 -1.276 1.00 0.00 C ATOM 364 CG PHE A 26 4.317 13.050 -1.574 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.072 13.597 -0.548 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.612 13.404 -2.880 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.101 14.480 -0.821 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.639 14.285 -3.159 1.00 0.00 C ATOM 369 CZ PHE A 26 6.385 14.824 -2.127 1.00 0.00 C ATOM 0 H PHE A 26 2.212 9.486 -0.382 1.00 0.00 H new ATOM 0 HA PHE A 26 4.592 11.147 0.050 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.956 11.536 -2.183 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.309 12.656 -1.001 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.854 13.331 0.476 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.032 12.986 -3.690 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.682 14.900 -0.013 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.859 14.552 -4.182 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.188 15.513 -2.343 1.00 0.00 H new ATOM 379 N PHE A 27 2.556 12.743 1.354 1.00 0.00 N ATOM 380 CA PHE A 27 1.842 13.199 2.524 1.00 0.00 C ATOM 381 C PHE A 27 0.461 12.554 2.594 1.00 0.00 C ATOM 382 O PHE A 27 0.182 11.751 3.485 1.00 0.00 O ATOM 383 CB PHE A 27 1.715 14.726 2.502 1.00 0.00 C ATOM 384 CG PHE A 27 2.357 15.402 1.320 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.672 15.527 0.121 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.643 15.911 1.411 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.260 16.148 -0.965 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.235 16.532 0.328 1.00 0.00 C ATOM 389 CZ PHE A 27 3.541 16.651 -0.862 1.00 0.00 C ATOM 0 H PHE A 27 2.877 13.491 0.739 1.00 0.00 H new ATOM 0 HA PHE A 27 2.404 12.905 3.410 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.657 14.988 2.520 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.158 15.125 3.414 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.669 15.135 0.035 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.188 15.821 2.339 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.717 16.240 -1.894 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.238 16.924 0.411 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.001 17.137 -1.710 1.00 0.00 H new ATOM 399 N ASN A 28 -0.396 12.907 1.643 1.00 0.00 N ATOM 400 CA ASN A 28 -1.745 12.361 1.584 1.00 0.00 C ATOM 401 C ASN A 28 -2.294 12.437 0.163 1.00 0.00 C ATOM 402 O ASN A 28 -3.014 13.374 -0.183 1.00 0.00 O ATOM 403 CB ASN A 28 -2.667 13.118 2.541 1.00 0.00 C ATOM 404 CG ASN A 28 -2.548 14.621 2.393 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.538 15.217 2.770 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.582 15.247 1.840 1.00 0.00 N ATOM 0 H ASN A 28 -0.179 13.571 0.900 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.703 11.314 1.886 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.699 12.819 2.359 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.430 12.837 3.567 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.558 16.259 1.714 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.400 14.715 1.541 1.00 0.00 H new ATOM 413 N ALA A 29 -1.949 11.453 -0.662 1.00 0.00 N ATOM 414 CA ALA A 29 -2.414 11.430 -2.046 1.00 0.00 C ATOM 415 C ALA A 29 -2.539 10.004 -2.576 1.00 0.00 C ATOM 416 O ALA A 29 -3.641 9.468 -2.679 1.00 0.00 O ATOM 417 CB ALA A 29 -1.475 12.240 -2.926 1.00 0.00 C ATOM 0 H ALA A 29 -1.354 10.667 -0.400 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.407 11.879 -2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.831 12.216 -3.956 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.447 13.272 -2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.473 11.813 -2.878 1.00 0.00 H new ATOM 423 N PHE A 30 -1.408 9.400 -2.922 1.00 0.00 N ATOM 424 CA PHE A 30 -1.402 8.040 -3.453 1.00 0.00 C ATOM 425 C PHE A 30 -1.410 7.010 -2.329 1.00 0.00 C ATOM 426 O PHE A 30 -0.411 6.336 -2.083 1.00 0.00 O ATOM 427 CB PHE A 30 -0.180 7.827 -4.349 1.00 0.00 C ATOM 428 CG PHE A 30 -0.389 8.284 -5.765 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.881 9.552 -6.032 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.090 7.447 -6.827 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.074 9.976 -7.332 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.280 7.865 -8.131 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.773 9.131 -8.383 1.00 0.00 C ATOM 0 H PHE A 30 -0.485 9.828 -2.845 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.308 7.906 -4.044 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.670 8.362 -3.925 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.079 6.768 -4.352 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.116 10.216 -5.214 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.296 6.457 -6.634 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.459 10.966 -7.527 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.044 7.203 -8.951 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.923 9.460 -9.401 1.00 0.00 H new ATOM 443 N CYS A 31 -2.548 6.891 -1.650 1.00 0.00 N ATOM 444 CA CYS A 31 -2.689 5.940 -0.553 1.00 0.00 C ATOM 445 C CYS A 31 -3.376 4.661 -1.024 1.00 0.00 C ATOM 446 O CYS A 31 -4.577 4.654 -1.299 1.00 0.00 O ATOM 447 CB CYS A 31 -3.483 6.566 0.595 1.00 0.00 C ATOM 448 SG CYS A 31 -2.904 8.224 1.078 1.00 0.00 S ATOM 0 H CYS A 31 -3.385 7.442 -1.841 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.691 5.685 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.532 6.629 0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.430 5.907 1.462 1.00 0.00 H new ATOM 453 N TYR A 32 -2.608 3.578 -1.112 1.00 0.00 N ATOM 454 CA TYR A 32 -3.150 2.293 -1.551 1.00 0.00 C ATOM 455 C TYR A 32 -2.623 1.152 -0.687 1.00 0.00 C ATOM 456 O TYR A 32 -1.729 1.342 0.136 1.00 0.00 O ATOM 457 CB TYR A 32 -2.816 2.033 -3.024 1.00 0.00 C ATOM 458 CG TYR A 32 -1.597 2.777 -3.527 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.400 2.746 -2.824 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.646 3.508 -4.708 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.715 3.425 -3.283 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.536 4.188 -5.173 1.00 0.00 C ATOM 463 CZ TYR A 32 0.641 4.143 -4.456 1.00 0.00 C ATOM 464 OH TYR A 32 1.747 4.819 -4.916 1.00 0.00 O ATOM 0 H TYR A 32 -1.613 3.563 -0.887 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.234 2.338 -1.442 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.659 0.964 -3.166 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.675 2.312 -3.634 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.338 2.183 -1.904 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.566 3.545 -5.272 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.639 3.392 -2.724 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.590 4.751 -6.093 1.00 0.00 H new ATOM 0 HH TYR A 32 1.611 5.070 -5.854 1.00 0.00 H new ATOM 474 N CYS A 33 -3.190 -0.036 -0.879 1.00 0.00 N ATOM 475 CA CYS A 33 -2.786 -1.214 -0.117 1.00 0.00 C ATOM 476 C CYS A 33 -1.319 -1.559 -0.360 1.00 0.00 C ATOM 477 O CYS A 33 -0.801 -1.387 -1.463 1.00 0.00 O ATOM 478 CB CYS A 33 -3.673 -2.410 -0.477 1.00 0.00 C ATOM 479 SG CYS A 33 -3.085 -4.008 0.183 1.00 0.00 S ATOM 0 H CYS A 33 -3.932 -0.209 -1.557 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.908 -0.983 0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.681 -2.225 -0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.743 -2.482 -1.562 1.00 0.00 H new ATOM 484 N ARG A 34 -0.662 -2.055 0.685 1.00 0.00 N ATOM 485 CA ARG A 34 0.740 -2.441 0.606 1.00 0.00 C ATOM 486 C ARG A 34 0.961 -3.774 1.314 1.00 0.00 C ATOM 487 O ARG A 34 0.732 -3.892 2.519 1.00 0.00 O ATOM 488 CB ARG A 34 1.625 -1.362 1.237 1.00 0.00 C ATOM 489 CG ARG A 34 3.104 -1.525 0.926 1.00 0.00 C ATOM 490 CD ARG A 34 3.970 -0.834 1.966 1.00 0.00 C ATOM 491 NE ARG A 34 5.322 -1.386 2.009 1.00 0.00 N ATOM 492 CZ ARG A 34 6.279 -1.072 1.140 1.00 0.00 C ATOM 493 NH1 ARG A 34 6.036 -0.219 0.152 1.00 0.00 N ATOM 494 NH2 ARG A 34 7.484 -1.616 1.256 1.00 0.00 N ATOM 0 H ARG A 34 -1.084 -2.199 1.602 1.00 0.00 H new ATOM 0 HA ARG A 34 1.011 -2.549 -0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.295 -0.384 0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.486 -1.377 2.318 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.354 -2.585 0.888 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.318 -1.112 -0.060 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.021 0.232 1.745 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.507 -0.934 2.948 1.00 0.00 H new ATOM 0 HE ARG A 34 5.545 -2.051 2.749 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.111 0.200 0.056 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.774 0.017 -0.511 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.676 -2.274 2.011 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.218 -1.376 0.590 1.00 0.00 H new ATOM 508 N LYS A 35 1.395 -4.779 0.561 1.00 0.00 N ATOM 509 CA LYS A 35 1.634 -6.107 1.120 1.00 0.00 C ATOM 510 C LYS A 35 3.027 -6.223 1.739 1.00 0.00 C ATOM 511 O LYS A 35 3.555 -7.325 1.887 1.00 0.00 O ATOM 512 CB LYS A 35 1.460 -7.174 0.036 1.00 0.00 C ATOM 513 CG LYS A 35 0.068 -7.201 -0.572 1.00 0.00 C ATOM 514 CD LYS A 35 0.099 -7.685 -2.011 1.00 0.00 C ATOM 515 CE LYS A 35 0.299 -9.191 -2.087 1.00 0.00 C ATOM 516 NZ LYS A 35 0.355 -9.673 -3.494 1.00 0.00 N ATOM 0 H LYS A 35 1.589 -4.701 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 35 0.902 -6.265 1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.190 -6.999 -0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.680 -8.153 0.462 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.576 -7.853 0.019 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.367 -6.202 -0.532 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.833 -7.415 -2.507 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.903 -7.182 -2.548 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.222 -9.461 -1.574 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.515 -9.692 -1.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.401 -10.369 -3.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.227 -8.869 -4.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.278 -10.118 -3.672 1.00 0.00 H new ATOM 530 N LEU A 36 3.620 -5.088 2.102 1.00 0.00 N ATOM 531 CA LEU A 36 4.944 -5.080 2.704 1.00 0.00 C ATOM 532 C LEU A 36 5.971 -5.725 1.788 1.00 0.00 C ATOM 533 O LEU A 36 5.972 -6.939 1.584 1.00 0.00 O ATOM 534 CB LEU A 36 4.918 -5.789 4.056 1.00 0.00 C ATOM 535 CG LEU A 36 4.607 -4.870 5.235 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.258 -5.215 5.847 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.708 -4.946 6.284 1.00 0.00 C ATOM 0 H LEU A 36 3.202 -4.164 1.988 1.00 0.00 H new ATOM 0 HA LEU A 36 5.236 -4.041 2.856 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.174 -6.585 4.023 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.885 -6.264 4.224 1.00 0.00 H new ATOM 0 HG LEU A 36 4.561 -3.846 4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.057 -4.548 6.685 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.477 -5.099 5.095 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.271 -6.246 6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.465 -4.283 7.115 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.793 -5.970 6.649 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.655 -4.640 5.840 1.00 0.00 H new ATOM 549 N GLY A 37 6.843 -4.895 1.236 1.00 0.00 N ATOM 550 CA GLY A 37 7.874 -5.385 0.340 1.00 0.00 C ATOM 551 C GLY A 37 9.077 -5.939 1.081 1.00 0.00 C ATOM 552 O GLY A 37 10.210 -5.527 0.833 1.00 0.00 O ATOM 0 H GLY A 37 6.856 -3.887 1.392 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.455 -6.163 -0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.196 -4.575 -0.314 1.00 0.00 H new ATOM 556 N THR A 38 8.831 -6.877 1.990 1.00 0.00 N ATOM 557 CA THR A 38 9.903 -7.491 2.765 1.00 0.00 C ATOM 558 C THR A 38 10.413 -8.748 2.072 1.00 0.00 C ATOM 559 O THR A 38 10.090 -9.866 2.473 1.00 0.00 O ATOM 560 CB THR A 38 9.417 -7.827 4.175 1.00 0.00 C ATOM 561 OG1 THR A 38 8.155 -8.471 4.133 1.00 0.00 O ATOM 562 CG2 THR A 38 9.285 -6.612 5.068 1.00 0.00 C ATOM 0 H THR A 38 7.899 -7.228 2.208 1.00 0.00 H new ATOM 0 HA THR A 38 10.724 -6.778 2.838 1.00 0.00 H new ATOM 0 HB THR A 38 10.180 -8.484 4.593 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.863 -8.679 5.045 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.936 -6.921 6.053 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.255 -6.123 5.163 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.569 -5.916 4.631 1.00 0.00 H new ATOM 570 N ALA A 39 11.211 -8.556 1.027 1.00 0.00 N ATOM 571 CA ALA A 39 11.766 -9.674 0.272 1.00 0.00 C ATOM 572 C ALA A 39 12.655 -10.554 1.148 1.00 0.00 C ATOM 573 O ALA A 39 12.957 -11.693 0.793 1.00 0.00 O ATOM 574 CB ALA A 39 12.546 -9.164 -0.930 1.00 0.00 C ATOM 0 H ALA A 39 11.488 -7.636 0.683 1.00 0.00 H new ATOM 0 HA ALA A 39 10.934 -10.286 -0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.954 -10.009 -1.484 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.882 -8.592 -1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.361 -8.525 -0.590 1.00 0.00 H new ATOM 580 N MET A 40 13.070 -10.022 2.291 1.00 0.00 N ATOM 581 CA MET A 40 13.922 -10.762 3.213 1.00 0.00 C ATOM 582 C MET A 40 13.087 -11.661 4.119 1.00 0.00 C ATOM 583 O MET A 40 13.480 -12.786 4.428 1.00 0.00 O ATOM 584 CB MET A 40 14.754 -9.797 4.059 1.00 0.00 C ATOM 585 CG MET A 40 16.041 -9.351 3.383 1.00 0.00 C ATOM 586 SD MET A 40 16.440 -7.625 3.723 1.00 0.00 S ATOM 587 CE MET A 40 18.230 -7.677 3.690 1.00 0.00 C ATOM 0 H MET A 40 12.830 -9.080 2.602 1.00 0.00 H new ATOM 0 HA MET A 40 14.593 -11.389 2.626 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.152 -8.919 4.291 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.998 -10.276 5.007 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.862 -9.983 3.720 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.950 -9.494 2.306 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.627 -6.680 3.884 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.588 -8.366 4.455 1.00 0.00 H new ATOM 0 HE3 MET A 40 18.566 -8.017 2.710 1.00 0.00 H new ATOM 597 N ASN A 41 11.931 -11.157 4.542 1.00 0.00 N ATOM 598 CA ASN A 41 11.040 -11.917 5.412 1.00 0.00 C ATOM 599 C ASN A 41 9.582 -11.524 5.176 1.00 0.00 C ATOM 600 O ASN A 41 8.951 -10.903 6.031 1.00 0.00 O ATOM 601 CB ASN A 41 11.416 -11.694 6.879 1.00 0.00 C ATOM 602 CG ASN A 41 12.235 -12.837 7.445 1.00 0.00 C ATOM 603 OD1 ASN A 41 11.746 -13.960 7.577 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.488 -12.556 7.785 1.00 0.00 N ATOM 0 H ASN A 41 11.590 -10.227 4.297 1.00 0.00 H new ATOM 0 HA ASN A 41 11.152 -12.975 5.174 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.981 -10.766 6.970 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.508 -11.574 7.470 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.087 -13.285 8.173 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.851 -11.611 7.658 1.00 0.00 H new ATOM 611 N PRO A 42 9.026 -11.883 4.005 1.00 0.00 N ATOM 612 CA PRO A 42 7.639 -11.566 3.660 1.00 0.00 C ATOM 613 C PRO A 42 6.641 -12.499 4.343 1.00 0.00 C ATOM 614 O PRO A 42 6.991 -13.605 4.753 1.00 0.00 O ATOM 615 CB PRO A 42 7.608 -11.766 2.146 1.00 0.00 C ATOM 616 CG PRO A 42 8.635 -12.812 1.884 1.00 0.00 C ATOM 617 CD PRO A 42 9.709 -12.626 2.927 1.00 0.00 C ATOM 0 HA PRO A 42 7.353 -10.565 3.982 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.622 -12.085 1.808 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.841 -10.841 1.619 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.199 -13.809 1.949 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.047 -12.709 0.880 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.093 -13.583 3.281 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.558 -12.068 2.532 1.00 0.00 H new ATOM 625 N CYS A 43 5.397 -12.045 4.460 1.00 0.00 N ATOM 626 CA CYS A 43 4.352 -12.814 5.080 1.00 0.00 C ATOM 627 C CYS A 43 3.771 -13.824 4.104 1.00 0.00 C ATOM 628 O CYS A 43 4.460 -14.737 3.646 1.00 0.00 O ATOM 629 CB CYS A 43 3.277 -11.855 5.571 1.00 0.00 C ATOM 630 SG CYS A 43 3.899 -10.515 6.638 1.00 0.00 S ATOM 0 H CYS A 43 5.096 -11.130 4.123 1.00 0.00 H new ATOM 0 HA CYS A 43 4.758 -13.375 5.922 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.778 -11.414 4.708 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.525 -12.421 6.120 1.00 0.00 H new ATOM 635 N SER A 44 2.503 -13.653 3.800 1.00 0.00 N ATOM 636 CA SER A 44 1.805 -14.537 2.885 1.00 0.00 C ATOM 637 C SER A 44 2.097 -14.166 1.435 1.00 0.00 C ATOM 638 O SER A 44 1.617 -13.147 0.935 1.00 0.00 O ATOM 639 CB SER A 44 0.299 -14.495 3.145 1.00 0.00 C ATOM 640 OG SER A 44 0.001 -14.866 4.482 1.00 0.00 O ATOM 0 H SER A 44 1.926 -12.901 4.177 1.00 0.00 H new ATOM 0 HA SER A 44 2.165 -15.551 3.058 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.079 -13.491 2.950 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.211 -15.167 2.455 1.00 0.00 H new ATOM 0 HG SER A 44 -0.968 -14.829 4.623 1.00 0.00 H new