USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 486 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 NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 48 HIS : no HE2:sc= -0.944 K(o=-7.8,f=-16!) USER MOD Set 1.2: A 50 ASN : amide:sc= -6.84! C(o=-7.8!,f=-8.7!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -129:sc= -0.716 (180deg=-2.85!) USER MOD Single : A 11 GLN : amide:sc= -2.05! C(o=-2.1!,f=-2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -15:sc= 0.154 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -170:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.856 K(o=-0.86,f=-0.047) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 168:sc= -0.25 (180deg=-0.339) USER MOD Single : A 45 SER OG : rot 180:sc= -0.0195 USER MOD Single : A 57 GLN : amide:sc= -1.21 X(o=-1.2,f=-1.6) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot -160:sc= 0.584 USER MOD Single : A 62 ASN : amide:sc= 0 K(o=0,f=-1.6) USER MOD Single : A 64 SER OG : rot 21:sc= 0.943 USER MOD Single : A 65 SER OG : rot 180:sc= -0.111 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -41.269 -31.175 5.398 1.00 0.00 N ATOM 2 CA GLY A 1 -42.328 -30.535 6.157 1.00 0.00 C ATOM 3 C GLY A 1 -42.677 -29.161 5.620 1.00 0.00 C ATOM 4 O GLY A 1 -43.448 -29.036 4.669 1.00 0.00 O ATOM 0 H1 GLY A 1 -41.067 -32.111 5.804 1.00 0.00 H new ATOM 0 H2 GLY A 1 -41.569 -31.285 4.408 1.00 0.00 H new ATOM 0 H3 GLY A 1 -40.411 -30.589 5.437 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -43.217 -31.166 6.138 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -42.022 -30.447 7.199 1.00 0.00 H new ATOM 8 N SER A 2 -42.110 -28.127 6.233 1.00 0.00 N ATOM 9 CA SER A 2 -42.370 -26.754 5.815 1.00 0.00 C ATOM 10 C SER A 2 -41.282 -26.260 4.867 1.00 0.00 C ATOM 11 O SER A 2 -40.292 -26.951 4.626 1.00 0.00 O ATOM 12 CB SER A 2 -42.455 -25.835 7.035 1.00 0.00 C ATOM 13 OG SER A 2 -41.239 -25.836 7.761 1.00 0.00 O ATOM 0 H SER A 2 -41.468 -28.214 7.021 1.00 0.00 H new ATOM 0 HA SER A 2 -43.324 -26.735 5.287 1.00 0.00 H new ATOM 0 HB2 SER A 2 -42.689 -24.820 6.714 1.00 0.00 H new ATOM 0 HB3 SER A 2 -43.269 -26.160 7.683 1.00 0.00 H new ATOM 0 HG SER A 2 -41.319 -25.240 8.534 1.00 0.00 H new ATOM 19 N SER A 3 -41.474 -25.059 4.331 1.00 0.00 N ATOM 20 CA SER A 3 -40.511 -24.472 3.406 1.00 0.00 C ATOM 21 C SER A 3 -39.524 -23.575 4.145 1.00 0.00 C ATOM 22 O SER A 3 -39.846 -22.445 4.508 1.00 0.00 O ATOM 23 CB SER A 3 -41.236 -23.669 2.324 1.00 0.00 C ATOM 24 OG SER A 3 -42.225 -24.455 1.682 1.00 0.00 O ATOM 0 H SER A 3 -42.287 -24.473 4.521 1.00 0.00 H new ATOM 0 HA SER A 3 -39.955 -25.283 2.936 1.00 0.00 H new ATOM 0 HB2 SER A 3 -41.699 -22.789 2.769 1.00 0.00 H new ATOM 0 HB3 SER A 3 -40.516 -23.312 1.588 1.00 0.00 H new ATOM 0 HG SER A 3 -42.675 -23.919 0.996 1.00 0.00 H new ATOM 30 N GLY A 4 -38.317 -24.089 4.365 1.00 0.00 N ATOM 31 CA GLY A 4 -37.300 -23.322 5.061 1.00 0.00 C ATOM 32 C GLY A 4 -37.013 -21.994 4.388 1.00 0.00 C ATOM 33 O GLY A 4 -37.768 -21.555 3.520 1.00 0.00 O ATOM 0 H GLY A 4 -38.026 -25.022 4.074 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -37.622 -23.144 6.087 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -36.381 -23.906 5.113 1.00 0.00 H new ATOM 37 N SER A 5 -35.921 -21.353 4.789 1.00 0.00 N ATOM 38 CA SER A 5 -35.540 -20.064 4.223 1.00 0.00 C ATOM 39 C SER A 5 -34.074 -20.068 3.801 1.00 0.00 C ATOM 40 O SER A 5 -33.262 -20.818 4.344 1.00 0.00 O ATOM 41 CB SER A 5 -35.787 -18.945 5.236 1.00 0.00 C ATOM 42 OG SER A 5 -37.154 -18.569 5.258 1.00 0.00 O ATOM 0 H SER A 5 -35.284 -21.705 5.504 1.00 0.00 H new ATOM 0 HA SER A 5 -36.154 -19.887 3.340 1.00 0.00 H new ATOM 0 HB2 SER A 5 -35.481 -19.275 6.229 1.00 0.00 H new ATOM 0 HB3 SER A 5 -35.173 -18.080 4.984 1.00 0.00 H new ATOM 0 HG SER A 5 -37.286 -17.854 5.915 1.00 0.00 H new ATOM 48 N SER A 6 -33.742 -19.225 2.828 1.00 0.00 N ATOM 49 CA SER A 6 -32.375 -19.134 2.329 1.00 0.00 C ATOM 50 C SER A 6 -31.406 -18.798 3.459 1.00 0.00 C ATOM 51 O SER A 6 -31.793 -18.218 4.472 1.00 0.00 O ATOM 52 CB SER A 6 -32.281 -18.074 1.230 1.00 0.00 C ATOM 53 OG SER A 6 -33.228 -18.318 0.204 1.00 0.00 O ATOM 0 H SER A 6 -34.401 -18.596 2.370 1.00 0.00 H new ATOM 0 HA SER A 6 -32.100 -20.104 1.914 1.00 0.00 H new ATOM 0 HB2 SER A 6 -32.450 -17.086 1.658 1.00 0.00 H new ATOM 0 HB3 SER A 6 -31.276 -18.071 0.808 1.00 0.00 H new ATOM 0 HG SER A 6 -33.149 -17.626 -0.485 1.00 0.00 H new ATOM 59 N GLY A 7 -30.142 -19.168 3.276 1.00 0.00 N ATOM 60 CA GLY A 7 -29.136 -18.898 4.286 1.00 0.00 C ATOM 61 C GLY A 7 -27.738 -18.818 3.706 1.00 0.00 C ATOM 62 O GLY A 7 -27.523 -19.147 2.539 1.00 0.00 O ATOM 0 H GLY A 7 -29.797 -19.650 2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -29.372 -17.959 4.787 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -29.167 -19.681 5.044 1.00 0.00 H new ATOM 66 N ARG A 8 -26.785 -18.377 4.521 1.00 0.00 N ATOM 67 CA ARG A 8 -25.401 -18.251 4.080 1.00 0.00 C ATOM 68 C ARG A 8 -25.293 -17.301 2.891 1.00 0.00 C ATOM 69 O ARG A 8 -24.554 -17.559 1.941 1.00 0.00 O ATOM 70 CB ARG A 8 -24.836 -19.622 3.704 1.00 0.00 C ATOM 71 CG ARG A 8 -24.210 -20.364 4.873 1.00 0.00 C ATOM 72 CD ARG A 8 -25.259 -21.096 5.696 1.00 0.00 C ATOM 73 NE ARG A 8 -25.894 -20.220 6.677 1.00 0.00 N ATOM 74 CZ ARG A 8 -26.486 -20.661 7.781 1.00 0.00 C ATOM 75 NH1 ARG A 8 -26.523 -21.960 8.044 1.00 0.00 N ATOM 76 NH2 ARG A 8 -27.042 -19.802 8.626 1.00 0.00 N ATOM 0 H ARG A 8 -26.946 -18.101 5.490 1.00 0.00 H new ATOM 0 HA ARG A 8 -24.820 -17.840 4.905 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -25.635 -20.232 3.284 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -24.087 -19.495 2.922 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -23.475 -21.078 4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -23.675 -19.658 5.509 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -26.019 -21.507 5.032 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -24.795 -21.938 6.209 1.00 0.00 H new ATOM 0 HE ARG A 8 -25.882 -19.215 6.505 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -26.096 -22.624 7.398 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -26.978 -22.296 8.893 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -27.015 -18.802 8.428 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -27.496 -20.142 9.474 1.00 0.00 H new ATOM 90 N VAL A 9 -26.036 -16.200 2.951 1.00 0.00 N ATOM 91 CA VAL A 9 -26.024 -15.211 1.880 1.00 0.00 C ATOM 92 C VAL A 9 -24.611 -14.989 1.352 1.00 0.00 C ATOM 93 O VAL A 9 -23.665 -14.832 2.125 1.00 0.00 O ATOM 94 CB VAL A 9 -26.600 -13.863 2.353 1.00 0.00 C ATOM 95 CG1 VAL A 9 -26.668 -12.876 1.198 1.00 0.00 C ATOM 96 CG2 VAL A 9 -27.973 -14.062 2.978 1.00 0.00 C ATOM 0 H VAL A 9 -26.653 -15.971 3.730 1.00 0.00 H new ATOM 0 HA VAL A 9 -26.651 -15.605 1.080 1.00 0.00 H new ATOM 0 HB VAL A 9 -25.936 -13.450 3.112 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -27.077 -11.930 1.552 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -25.667 -12.712 0.800 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -27.309 -13.278 0.413 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -28.366 -13.100 3.307 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -28.648 -14.497 2.241 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -27.890 -14.732 3.834 1.00 0.00 H new ATOM 106 N LYS A 10 -24.473 -14.976 0.031 1.00 0.00 N ATOM 107 CA LYS A 10 -23.176 -14.772 -0.602 1.00 0.00 C ATOM 108 C LYS A 10 -23.122 -13.421 -1.309 1.00 0.00 C ATOM 109 O LYS A 10 -22.841 -13.347 -2.504 1.00 0.00 O ATOM 110 CB LYS A 10 -22.891 -15.894 -1.603 1.00 0.00 C ATOM 111 CG LYS A 10 -21.411 -16.122 -1.857 1.00 0.00 C ATOM 112 CD LYS A 10 -21.176 -17.357 -2.710 1.00 0.00 C ATOM 113 CE LYS A 10 -21.583 -17.122 -4.156 1.00 0.00 C ATOM 114 NZ LYS A 10 -23.049 -17.297 -4.355 1.00 0.00 N ATOM 0 H LYS A 10 -25.245 -15.105 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 10 -22.414 -14.786 0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -23.334 -16.819 -1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -23.381 -15.660 -2.548 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -20.987 -15.249 -2.354 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -20.890 -16.231 -0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -20.123 -17.634 -2.668 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -21.743 -18.195 -2.303 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -21.293 -16.115 -4.456 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -21.044 -17.814 -4.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -23.216 -17.945 -5.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -23.472 -17.693 -3.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -23.484 -16.375 -4.562 1.00 0.00 H new ATOM 128 N GLN A 11 -23.391 -12.356 -0.560 1.00 0.00 N ATOM 129 CA GLN A 11 -23.372 -11.008 -1.116 1.00 0.00 C ATOM 130 C GLN A 11 -22.477 -10.091 -0.289 1.00 0.00 C ATOM 131 O GLN A 11 -22.197 -8.959 -0.684 1.00 0.00 O ATOM 132 CB GLN A 11 -24.790 -10.438 -1.175 1.00 0.00 C ATOM 133 CG GLN A 11 -24.996 -9.434 -2.298 1.00 0.00 C ATOM 134 CD GLN A 11 -24.345 -8.096 -2.011 1.00 0.00 C ATOM 135 OE1 GLN A 11 -24.654 -7.443 -1.014 1.00 0.00 O ATOM 136 NE2 GLN A 11 -23.437 -7.679 -2.886 1.00 0.00 N ATOM 0 H GLN A 11 -23.624 -12.400 0.432 1.00 0.00 H new ATOM 0 HA GLN A 11 -22.968 -11.065 -2.127 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -25.497 -11.258 -1.298 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -25.020 -9.959 -0.223 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -24.588 -9.841 -3.223 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -26.064 -9.287 -2.458 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -23.211 -8.252 -3.699 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -22.965 -6.786 -2.745 1.00 0.00 H new ATOM 145 N LEU A 12 -22.030 -10.588 0.859 1.00 0.00 N ATOM 146 CA LEU A 12 -21.166 -9.813 1.743 1.00 0.00 C ATOM 147 C LEU A 12 -20.081 -10.694 2.354 1.00 0.00 C ATOM 148 O LEU A 12 -20.349 -11.499 3.247 1.00 0.00 O ATOM 149 CB LEU A 12 -21.992 -9.158 2.851 1.00 0.00 C ATOM 150 CG LEU A 12 -23.032 -10.051 3.530 1.00 0.00 C ATOM 151 CD1 LEU A 12 -23.227 -9.636 4.979 1.00 0.00 C ATOM 152 CD2 LEU A 12 -24.352 -9.999 2.775 1.00 0.00 C ATOM 0 H LEU A 12 -22.251 -11.524 1.200 1.00 0.00 H new ATOM 0 HA LEU A 12 -20.685 -9.035 1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -21.309 -8.785 3.614 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -22.504 -8.292 2.431 1.00 0.00 H new ATOM 0 HG LEU A 12 -22.668 -11.078 3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -23.970 -10.282 5.446 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -22.281 -9.726 5.514 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -23.569 -8.602 5.018 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -25.081 -10.640 3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -24.722 -8.974 2.759 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -24.200 -10.346 1.753 1.00 0.00 H new ATOM 164 N THR A 13 -18.854 -10.536 1.868 1.00 0.00 N ATOM 165 CA THR A 13 -17.728 -11.316 2.366 1.00 0.00 C ATOM 166 C THR A 13 -16.407 -10.782 1.826 1.00 0.00 C ATOM 167 O THR A 13 -16.251 -10.590 0.620 1.00 0.00 O ATOM 168 CB THR A 13 -17.862 -12.802 1.986 1.00 0.00 C ATOM 169 OG1 THR A 13 -16.737 -13.538 2.479 1.00 0.00 O ATOM 170 CG2 THR A 13 -17.961 -12.968 0.477 1.00 0.00 C ATOM 0 H THR A 13 -18.615 -9.874 1.129 1.00 0.00 H new ATOM 0 HA THR A 13 -17.736 -11.224 3.452 1.00 0.00 H new ATOM 0 HB THR A 13 -18.775 -13.189 2.439 1.00 0.00 H new ATOM 0 HG1 THR A 13 -16.831 -14.482 2.234 1.00 0.00 H new ATOM 0 HG21 THR A 13 -18.055 -14.026 0.233 1.00 0.00 H new ATOM 0 HG22 THR A 13 -18.835 -12.432 0.109 1.00 0.00 H new ATOM 0 HG23 THR A 13 -17.064 -12.565 0.007 1.00 0.00 H new ATOM 178 N ASP A 14 -15.458 -10.544 2.724 1.00 0.00 N ATOM 179 CA ASP A 14 -14.148 -10.034 2.337 1.00 0.00 C ATOM 180 C ASP A 14 -13.109 -11.151 2.332 1.00 0.00 C ATOM 181 O ASP A 14 -13.250 -12.145 3.044 1.00 0.00 O ATOM 182 CB ASP A 14 -13.711 -8.917 3.286 1.00 0.00 C ATOM 183 CG ASP A 14 -14.872 -8.053 3.736 1.00 0.00 C ATOM 184 OD1 ASP A 14 -15.413 -7.303 2.898 1.00 0.00 O ATOM 185 OD2 ASP A 14 -15.238 -8.125 4.928 1.00 0.00 O ATOM 0 H ASP A 14 -15.571 -10.696 3.726 1.00 0.00 H new ATOM 0 HA ASP A 14 -14.226 -9.632 1.327 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -13.228 -9.355 4.159 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -12.968 -8.293 2.790 1.00 0.00 H new ATOM 190 N GLU A 15 -12.066 -10.979 1.526 1.00 0.00 N ATOM 191 CA GLU A 15 -11.005 -11.975 1.428 1.00 0.00 C ATOM 192 C GLU A 15 -9.693 -11.427 1.983 1.00 0.00 C ATOM 193 O GLU A 15 -9.036 -12.072 2.799 1.00 0.00 O ATOM 194 CB GLU A 15 -10.814 -12.408 -0.027 1.00 0.00 C ATOM 195 CG GLU A 15 -11.797 -13.476 -0.477 1.00 0.00 C ATOM 196 CD GLU A 15 -11.789 -13.680 -1.980 1.00 0.00 C ATOM 197 OE1 GLU A 15 -10.719 -14.017 -2.528 1.00 0.00 O ATOM 198 OE2 GLU A 15 -12.854 -13.502 -2.607 1.00 0.00 O ATOM 0 H GLU A 15 -11.933 -10.160 0.932 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.298 -12.841 2.022 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.916 -11.536 -0.673 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.799 -12.783 -0.156 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.555 -14.418 0.015 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -12.801 -13.198 -0.157 1.00 0.00 H new ATOM 205 N GLU A 16 -9.319 -10.233 1.533 1.00 0.00 N ATOM 206 CA GLU A 16 -8.086 -9.600 1.984 1.00 0.00 C ATOM 207 C GLU A 16 -8.383 -8.445 2.937 1.00 0.00 C ATOM 208 O GLU A 16 -9.543 -8.121 3.192 1.00 0.00 O ATOM 209 CB GLU A 16 -7.280 -9.092 0.786 1.00 0.00 C ATOM 210 CG GLU A 16 -6.490 -10.180 0.079 1.00 0.00 C ATOM 211 CD GLU A 16 -5.131 -10.417 0.708 1.00 0.00 C ATOM 212 OE1 GLU A 16 -4.286 -9.498 0.661 1.00 0.00 O ATOM 213 OE2 GLU A 16 -4.913 -11.521 1.249 1.00 0.00 O ATOM 0 H GLU A 16 -9.852 -9.686 0.857 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.499 -10.347 2.518 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.960 -8.626 0.072 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.592 -8.317 1.124 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.061 -11.108 0.097 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.359 -9.906 -0.968 1.00 0.00 H new ATOM 220 N GLU A 17 -7.327 -7.830 3.460 1.00 0.00 N ATOM 221 CA GLU A 17 -7.475 -6.714 4.386 1.00 0.00 C ATOM 222 C GLU A 17 -6.117 -6.110 4.732 1.00 0.00 C ATOM 223 O GLU A 17 -5.107 -6.812 4.780 1.00 0.00 O ATOM 224 CB GLU A 17 -8.183 -7.172 5.663 1.00 0.00 C ATOM 225 CG GLU A 17 -7.480 -8.318 6.370 1.00 0.00 C ATOM 226 CD GLU A 17 -7.907 -9.676 5.846 1.00 0.00 C ATOM 227 OE1 GLU A 17 -9.046 -9.788 5.346 1.00 0.00 O ATOM 228 OE2 GLU A 17 -7.101 -10.626 5.935 1.00 0.00 O ATOM 0 H GLU A 17 -6.360 -8.086 3.258 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.080 -5.949 3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.262 -6.327 6.348 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.200 -7.478 5.415 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.402 -8.208 6.249 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.688 -8.263 7.439 1.00 0.00 H new ATOM 235 N CYS A 18 -6.101 -4.803 4.972 1.00 0.00 N ATOM 236 CA CYS A 18 -4.869 -4.103 5.312 1.00 0.00 C ATOM 237 C CYS A 18 -4.062 -4.890 6.341 1.00 0.00 C ATOM 238 O CYS A 18 -4.572 -5.823 6.963 1.00 0.00 O ATOM 239 CB CYS A 18 -5.184 -2.707 5.856 1.00 0.00 C ATOM 240 SG CYS A 18 -3.738 -1.605 5.957 1.00 0.00 S ATOM 0 H CYS A 18 -6.928 -4.207 4.937 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.273 -4.007 4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.938 -2.243 5.220 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.622 -2.806 6.849 1.00 0.00 H new ATOM 245 N CYS A 19 -2.802 -4.508 6.513 1.00 0.00 N ATOM 246 CA CYS A 19 -1.923 -5.179 7.466 1.00 0.00 C ATOM 247 C CYS A 19 -1.564 -4.250 8.621 1.00 0.00 C ATOM 248 O CYS A 19 -1.365 -4.698 9.751 1.00 0.00 O ATOM 249 CB CYS A 19 -0.651 -5.659 6.766 1.00 0.00 C ATOM 250 SG CYS A 19 0.625 -6.269 7.893 1.00 0.00 S ATOM 0 H CYS A 19 -2.365 -3.738 6.006 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.454 -6.041 7.869 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.912 -6.452 6.066 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.240 -4.838 6.179 1.00 0.00 H new ATOM 0 HG CYS A 19 0.352 -5.887 9.105 1.00 0.00 H new ATOM 256 N ILE A 20 -1.481 -2.957 8.329 1.00 0.00 N ATOM 257 CA ILE A 20 -1.145 -1.965 9.344 1.00 0.00 C ATOM 258 C ILE A 20 -2.302 -1.758 10.314 1.00 0.00 C ATOM 259 O ILE A 20 -2.135 -1.865 11.530 1.00 0.00 O ATOM 260 CB ILE A 20 -0.774 -0.613 8.708 1.00 0.00 C ATOM 261 CG1 ILE A 20 0.461 -0.764 7.817 1.00 0.00 C ATOM 262 CG2 ILE A 20 -0.530 0.431 9.788 1.00 0.00 C ATOM 263 CD1 ILE A 20 0.749 0.456 6.971 1.00 0.00 C ATOM 0 H ILE A 20 -1.642 -2.571 7.399 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.283 -2.350 9.888 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.607 -0.280 8.088 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.328 -0.974 8.444 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.324 -1.625 7.163 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.269 1.381 9.323 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.434 0.555 10.385 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.287 0.105 10.431 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.638 0.277 6.366 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.101 0.655 6.318 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.918 1.316 7.619 1.00 0.00 H new ATOM 275 N CYS A 21 -3.478 -1.463 9.770 1.00 0.00 N ATOM 276 CA CYS A 21 -4.665 -1.241 10.587 1.00 0.00 C ATOM 277 C CYS A 21 -5.489 -2.520 10.707 1.00 0.00 C ATOM 278 O CYS A 21 -6.058 -2.807 11.759 1.00 0.00 O ATOM 279 CB CYS A 21 -5.522 -0.125 9.986 1.00 0.00 C ATOM 280 SG CYS A 21 -6.177 -0.500 8.328 1.00 0.00 S ATOM 0 H CYS A 21 -3.634 -1.372 8.766 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.339 -0.944 11.584 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.357 0.079 10.657 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.927 0.786 9.932 1.00 0.00 H new ATOM 285 N MET A 22 -5.546 -3.285 9.621 1.00 0.00 N ATOM 286 CA MET A 22 -6.299 -4.534 9.605 1.00 0.00 C ATOM 287 C MET A 22 -7.770 -4.287 9.925 1.00 0.00 C ATOM 288 O MET A 22 -8.416 -5.100 10.585 1.00 0.00 O ATOM 289 CB MET A 22 -5.706 -5.524 10.610 1.00 0.00 C ATOM 290 CG MET A 22 -4.535 -6.321 10.058 1.00 0.00 C ATOM 291 SD MET A 22 -4.240 -7.846 10.974 1.00 0.00 S ATOM 292 CE MET A 22 -2.785 -7.400 11.917 1.00 0.00 C ATOM 0 H MET A 22 -5.080 -3.062 8.741 1.00 0.00 H new ATOM 0 HA MET A 22 -6.230 -4.958 8.603 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.379 -4.979 11.495 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.486 -6.214 10.931 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.725 -6.561 9.012 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.636 -5.705 10.086 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.480 -8.244 12.536 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.976 -7.138 11.235 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.013 -6.546 12.555 1.00 0.00 H new ATOM 302 N ASP A 23 -8.292 -3.160 9.454 1.00 0.00 N ATOM 303 CA ASP A 23 -9.687 -2.806 9.689 1.00 0.00 C ATOM 304 C ASP A 23 -10.599 -3.492 8.678 1.00 0.00 C ATOM 305 O ASP A 23 -11.337 -4.417 9.018 1.00 0.00 O ATOM 306 CB ASP A 23 -9.870 -1.290 9.614 1.00 0.00 C ATOM 307 CG ASP A 23 -9.634 -0.611 10.948 1.00 0.00 C ATOM 308 OD1 ASP A 23 -10.263 -1.025 11.944 1.00 0.00 O ATOM 309 OD2 ASP A 23 -8.820 0.336 10.997 1.00 0.00 O ATOM 0 H ASP A 23 -7.770 -2.476 8.907 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.960 -3.148 10.687 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.182 -0.880 8.875 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.879 -1.066 9.269 1.00 0.00 H new ATOM 314 N GLY A 24 -10.545 -3.033 7.431 1.00 0.00 N ATOM 315 CA GLY A 24 -11.372 -3.613 6.390 1.00 0.00 C ATOM 316 C GLY A 24 -10.552 -4.218 5.268 1.00 0.00 C ATOM 317 O GLY A 24 -9.360 -4.478 5.431 1.00 0.00 O ATOM 0 H GLY A 24 -9.943 -2.269 7.124 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.011 -4.382 6.824 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.029 -2.845 5.982 1.00 0.00 H new ATOM 321 N ARG A 25 -11.192 -4.445 4.125 1.00 0.00 N ATOM 322 CA ARG A 25 -10.514 -5.027 2.973 1.00 0.00 C ATOM 323 C ARG A 25 -9.312 -4.180 2.564 1.00 0.00 C ATOM 324 O ARG A 25 -9.009 -3.170 3.197 1.00 0.00 O ATOM 325 CB ARG A 25 -11.484 -5.157 1.796 1.00 0.00 C ATOM 326 CG ARG A 25 -11.793 -3.835 1.113 1.00 0.00 C ATOM 327 CD ARG A 25 -12.110 -4.030 -0.361 1.00 0.00 C ATOM 328 NE ARG A 25 -12.842 -2.896 -0.918 1.00 0.00 N ATOM 329 CZ ARG A 25 -13.468 -2.929 -2.090 1.00 0.00 C ATOM 330 NH1 ARG A 25 -13.450 -4.033 -2.823 1.00 0.00 N ATOM 331 NH2 ARG A 25 -14.113 -1.856 -2.529 1.00 0.00 N ATOM 0 H ARG A 25 -12.178 -4.235 3.972 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.159 -6.018 3.254 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.063 -5.845 1.063 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.415 -5.600 2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.639 -3.357 1.608 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.941 -3.163 1.217 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.182 -4.170 -0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.698 -4.939 -0.488 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.875 -2.031 -0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.955 -4.860 -2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.931 -4.056 -3.722 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.129 -1.005 -1.967 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.593 -1.882 -3.429 1.00 0.00 H new ATOM 345 N ALA A 26 -8.633 -4.601 1.502 1.00 0.00 N ATOM 346 CA ALA A 26 -7.465 -3.881 1.009 1.00 0.00 C ATOM 347 C ALA A 26 -7.744 -3.250 -0.352 1.00 0.00 C ATOM 348 O ALA A 26 -8.392 -3.855 -1.206 1.00 0.00 O ATOM 349 CB ALA A 26 -6.266 -4.813 0.925 1.00 0.00 C ATOM 0 H ALA A 26 -8.871 -5.436 0.967 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.239 -3.080 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.402 -4.261 0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.045 -5.212 1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.490 -5.634 0.244 1.00 0.00 H new ATOM 355 N ASP A 27 -7.251 -2.032 -0.546 1.00 0.00 N ATOM 356 CA ASP A 27 -7.447 -1.320 -1.803 1.00 0.00 C ATOM 357 C ASP A 27 -6.530 -1.873 -2.890 1.00 0.00 C ATOM 358 O ASP A 27 -6.908 -1.942 -4.060 1.00 0.00 O ATOM 359 CB ASP A 27 -7.187 0.176 -1.613 1.00 0.00 C ATOM 360 CG ASP A 27 -8.410 0.916 -1.108 1.00 0.00 C ATOM 361 OD1 ASP A 27 -8.619 0.948 0.123 1.00 0.00 O ATOM 362 OD2 ASP A 27 -9.158 1.464 -1.944 1.00 0.00 O ATOM 0 H ASP A 27 -6.713 -1.517 0.151 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.481 -1.465 -2.116 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.367 0.313 -0.909 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.869 0.610 -2.561 1.00 0.00 H new ATOM 367 N LEU A 28 -5.324 -2.266 -2.496 1.00 0.00 N ATOM 368 CA LEU A 28 -4.352 -2.813 -3.436 1.00 0.00 C ATOM 369 C LEU A 28 -3.528 -3.919 -2.786 1.00 0.00 C ATOM 370 O LEU A 28 -3.402 -3.975 -1.562 1.00 0.00 O ATOM 371 CB LEU A 28 -3.429 -1.706 -3.947 1.00 0.00 C ATOM 372 CG LEU A 28 -2.637 -0.947 -2.882 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.418 -1.748 -2.450 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.221 0.422 -3.400 1.00 0.00 C ATOM 0 H LEU A 28 -4.996 -2.216 -1.532 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.898 -3.240 -4.278 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.723 -2.146 -4.652 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.030 -0.988 -4.505 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.279 -0.805 -2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.867 -1.192 -1.692 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.739 -2.704 -2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.774 -1.923 -3.312 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.658 0.947 -2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.597 0.302 -4.286 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.109 0.999 -3.658 1.00 0.00 H new ATOM 386 N ILE A 29 -2.966 -4.795 -3.612 1.00 0.00 N ATOM 387 CA ILE A 29 -2.150 -5.897 -3.117 1.00 0.00 C ATOM 388 C ILE A 29 -0.830 -5.987 -3.874 1.00 0.00 C ATOM 389 O ILE A 29 -0.806 -5.984 -5.105 1.00 0.00 O ATOM 390 CB ILE A 29 -2.890 -7.242 -3.236 1.00 0.00 C ATOM 391 CG1 ILE A 29 -4.256 -7.160 -2.552 1.00 0.00 C ATOM 392 CG2 ILE A 29 -2.055 -8.361 -2.630 1.00 0.00 C ATOM 393 CD1 ILE A 29 -5.267 -8.142 -3.102 1.00 0.00 C ATOM 0 H ILE A 29 -3.061 -4.763 -4.627 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.949 -5.694 -2.065 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.046 -7.462 -4.292 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.130 -7.340 -1.484 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.648 -6.149 -2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.591 -9.306 -2.722 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.103 -8.431 -3.157 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.872 -8.149 -1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.212 -8.028 -2.570 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.422 -7.948 -4.163 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.897 -9.158 -2.969 1.00 0.00 H new ATOM 405 N LEU A 30 0.268 -6.068 -3.130 1.00 0.00 N ATOM 406 CA LEU A 30 1.594 -6.161 -3.730 1.00 0.00 C ATOM 407 C LEU A 30 1.975 -7.616 -3.986 1.00 0.00 C ATOM 408 O LEU A 30 1.470 -8.537 -3.345 1.00 0.00 O ATOM 409 CB LEU A 30 2.634 -5.501 -2.823 1.00 0.00 C ATOM 410 CG LEU A 30 2.635 -3.973 -2.803 1.00 0.00 C ATOM 411 CD1 LEU A 30 3.543 -3.453 -1.700 1.00 0.00 C ATOM 412 CD2 LEU A 30 3.066 -3.422 -4.155 1.00 0.00 C ATOM 0 H LEU A 30 0.266 -6.071 -2.110 1.00 0.00 H new ATOM 0 HA LEU A 30 1.571 -5.637 -4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.477 -5.857 -1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.623 -5.841 -3.131 1.00 0.00 H new ATOM 0 HG LEU A 30 1.620 -3.632 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.530 -2.363 -1.702 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.190 -3.818 -0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.561 -3.804 -1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.061 -2.333 -4.122 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.071 -3.773 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.375 -3.765 -4.925 1.00 0.00 H new ATOM 424 N PRO A 31 2.889 -7.829 -4.944 1.00 0.00 N ATOM 425 CA PRO A 31 3.361 -9.169 -5.305 1.00 0.00 C ATOM 426 C PRO A 31 4.218 -9.796 -4.211 1.00 0.00 C ATOM 427 O PRO A 31 4.744 -10.897 -4.374 1.00 0.00 O ATOM 428 CB PRO A 31 4.195 -8.924 -6.564 1.00 0.00 C ATOM 429 CG PRO A 31 4.643 -7.508 -6.453 1.00 0.00 C ATOM 430 CD PRO A 31 3.534 -6.777 -5.749 1.00 0.00 C ATOM 0 HA PRO A 31 2.536 -9.866 -5.453 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.045 -9.605 -6.615 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.605 -9.083 -7.467 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.575 -7.436 -5.892 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.830 -7.079 -7.438 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.918 -5.971 -5.124 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.837 -6.328 -6.456 1.00 0.00 H new ATOM 438 N CYS A 32 4.356 -9.087 -3.095 1.00 0.00 N ATOM 439 CA CYS A 32 5.150 -9.574 -1.973 1.00 0.00 C ATOM 440 C CYS A 32 4.253 -9.976 -0.806 1.00 0.00 C ATOM 441 O CYS A 32 4.709 -10.086 0.332 1.00 0.00 O ATOM 442 CB CYS A 32 6.143 -8.502 -1.521 1.00 0.00 C ATOM 443 SG CYS A 32 5.388 -6.874 -1.205 1.00 0.00 S ATOM 0 H CYS A 32 3.928 -8.173 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 32 5.701 -10.454 -2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.640 -8.842 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.914 -8.391 -2.284 1.00 0.00 H new ATOM 448 N ALA A 33 2.975 -10.194 -1.097 1.00 0.00 N ATOM 449 CA ALA A 33 2.014 -10.586 -0.073 1.00 0.00 C ATOM 450 C ALA A 33 1.807 -9.467 0.943 1.00 0.00 C ATOM 451 O ALA A 33 1.697 -9.718 2.143 1.00 0.00 O ATOM 452 CB ALA A 33 2.476 -11.856 0.625 1.00 0.00 C ATOM 0 H ALA A 33 2.581 -10.106 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 33 1.059 -10.779 -0.561 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.749 -12.137 1.387 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.566 -12.660 -0.105 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.444 -11.682 1.094 1.00 0.00 H new ATOM 458 N HIS A 34 1.756 -8.232 0.454 1.00 0.00 N ATOM 459 CA HIS A 34 1.563 -7.074 1.320 1.00 0.00 C ATOM 460 C HIS A 34 0.528 -6.121 0.729 1.00 0.00 C ATOM 461 O HIS A 34 0.683 -5.639 -0.393 1.00 0.00 O ATOM 462 CB HIS A 34 2.888 -6.341 1.530 1.00 0.00 C ATOM 463 CG HIS A 34 3.848 -7.079 2.411 1.00 0.00 C ATOM 464 ND1 HIS A 34 5.181 -7.245 2.099 1.00 0.00 N ATOM 465 CD2 HIS A 34 3.662 -7.695 3.602 1.00 0.00 C ATOM 466 CE1 HIS A 34 5.773 -7.933 3.059 1.00 0.00 C ATOM 467 NE2 HIS A 34 4.873 -8.218 3.983 1.00 0.00 N ATOM 0 H HIS A 34 1.846 -8.007 -0.537 1.00 0.00 H new ATOM 0 HA HIS A 34 1.197 -7.428 2.283 1.00 0.00 H new ATOM 0 HB2 HIS A 34 3.356 -6.169 0.561 1.00 0.00 H new ATOM 0 HB3 HIS A 34 2.687 -5.362 1.965 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.734 -7.762 4.150 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.815 -8.215 3.084 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.049 -8.742 4.840 1.00 0.00 H new ATOM 475 N SER A 35 -0.527 -5.855 1.492 1.00 0.00 N ATOM 476 CA SER A 35 -1.590 -4.963 1.042 1.00 0.00 C ATOM 477 C SER A 35 -1.721 -3.761 1.973 1.00 0.00 C ATOM 478 O SER A 35 -1.253 -3.789 3.112 1.00 0.00 O ATOM 479 CB SER A 35 -2.920 -5.715 0.972 1.00 0.00 C ATOM 480 OG SER A 35 -3.434 -5.966 2.268 1.00 0.00 O ATOM 0 H SER A 35 -0.669 -6.244 2.424 1.00 0.00 H new ATOM 0 HA SER A 35 -1.331 -4.603 0.046 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.641 -5.132 0.398 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.780 -6.658 0.444 1.00 0.00 H new ATOM 0 HG SER A 35 -4.196 -6.580 2.205 1.00 0.00 H new ATOM 486 N PHE A 36 -2.362 -2.707 1.481 1.00 0.00 N ATOM 487 CA PHE A 36 -2.555 -1.494 2.267 1.00 0.00 C ATOM 488 C PHE A 36 -3.837 -0.777 1.855 1.00 0.00 C ATOM 489 O PHE A 36 -4.097 -0.577 0.668 1.00 0.00 O ATOM 490 CB PHE A 36 -1.357 -0.556 2.100 1.00 0.00 C ATOM 491 CG PHE A 36 -0.033 -1.232 2.315 1.00 0.00 C ATOM 492 CD1 PHE A 36 0.451 -2.147 1.394 1.00 0.00 C ATOM 493 CD2 PHE A 36 0.729 -0.951 3.439 1.00 0.00 C ATOM 494 CE1 PHE A 36 1.669 -2.770 1.589 1.00 0.00 C ATOM 495 CE2 PHE A 36 1.948 -1.571 3.638 1.00 0.00 C ATOM 496 CZ PHE A 36 2.418 -2.482 2.713 1.00 0.00 C ATOM 0 H PHE A 36 -2.757 -2.668 0.541 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.640 -1.781 3.315 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.379 -0.127 1.098 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -1.452 0.271 2.803 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.131 -2.376 0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.366 -0.240 4.167 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.035 -3.481 0.863 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.533 -1.343 4.517 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.370 -2.968 2.868 1.00 0.00 H new ATOM 506 N CYS A 37 -4.636 -0.391 2.844 1.00 0.00 N ATOM 507 CA CYS A 37 -5.892 0.302 2.587 1.00 0.00 C ATOM 508 C CYS A 37 -5.644 1.769 2.247 1.00 0.00 C ATOM 509 O CYS A 37 -4.673 2.367 2.710 1.00 0.00 O ATOM 510 CB CYS A 37 -6.815 0.198 3.803 1.00 0.00 C ATOM 511 SG CYS A 37 -6.298 1.222 5.219 1.00 0.00 S ATOM 0 H CYS A 37 -4.435 -0.547 3.832 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.373 -0.175 1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.823 0.489 3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.864 -0.844 4.120 1.00 0.00 H new ATOM 516 N GLN A 38 -6.529 2.341 1.437 1.00 0.00 N ATOM 517 CA GLN A 38 -6.405 3.737 1.035 1.00 0.00 C ATOM 518 C GLN A 38 -6.006 4.611 2.219 1.00 0.00 C ATOM 519 O GLN A 38 -4.988 5.303 2.179 1.00 0.00 O ATOM 520 CB GLN A 38 -7.722 4.237 0.438 1.00 0.00 C ATOM 521 CG GLN A 38 -7.826 4.031 -1.064 1.00 0.00 C ATOM 522 CD GLN A 38 -7.040 5.063 -1.850 1.00 0.00 C ATOM 523 OE1 GLN A 38 -7.595 6.055 -2.323 1.00 0.00 O ATOM 524 NE2 GLN A 38 -5.740 4.834 -1.993 1.00 0.00 N ATOM 0 H GLN A 38 -7.339 1.860 1.047 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.623 3.803 0.278 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -8.550 3.723 0.925 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.832 5.299 0.659 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.464 3.034 -1.316 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.874 4.074 -1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.321 3.999 -1.584 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -5.160 5.494 -2.512 1.00 0.00 H new ATOM 533 N LYS A 39 -6.814 4.576 3.273 1.00 0.00 N ATOM 534 CA LYS A 39 -6.545 5.364 4.471 1.00 0.00 C ATOM 535 C LYS A 39 -5.052 5.390 4.781 1.00 0.00 C ATOM 536 O LYS A 39 -4.434 6.454 4.818 1.00 0.00 O ATOM 537 CB LYS A 39 -7.316 4.794 5.664 1.00 0.00 C ATOM 538 CG LYS A 39 -8.772 5.223 5.709 1.00 0.00 C ATOM 539 CD LYS A 39 -8.907 6.706 6.008 1.00 0.00 C ATOM 540 CE LYS A 39 -10.327 7.065 6.418 1.00 0.00 C ATOM 541 NZ LYS A 39 -10.613 8.513 6.221 1.00 0.00 N ATOM 0 H LYS A 39 -7.661 4.010 3.322 1.00 0.00 H new ATOM 0 HA LYS A 39 -6.877 6.386 4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -7.268 3.706 5.630 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.825 5.107 6.586 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.248 4.999 4.754 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.298 4.648 6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -8.216 6.982 6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.625 7.283 5.127 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -11.033 6.473 5.836 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -10.479 6.804 7.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.590 8.717 6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -9.956 9.078 6.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.493 8.757 5.217 1.00 0.00 H new ATOM 555 N CYS A 40 -4.478 4.212 5.002 1.00 0.00 N ATOM 556 CA CYS A 40 -3.057 4.100 5.309 1.00 0.00 C ATOM 557 C CYS A 40 -2.208 4.617 4.151 1.00 0.00 C ATOM 558 O CYS A 40 -1.478 5.598 4.293 1.00 0.00 O ATOM 559 CB CYS A 40 -2.693 2.645 5.612 1.00 0.00 C ATOM 560 SG CYS A 40 -3.347 2.030 7.198 1.00 0.00 S ATOM 0 H CYS A 40 -4.975 3.322 4.974 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.851 4.710 6.188 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.068 2.013 4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.607 2.546 5.616 1.00 0.00 H new ATOM 565 N ILE A 41 -2.310 3.950 3.006 1.00 0.00 N ATOM 566 CA ILE A 41 -1.554 4.343 1.823 1.00 0.00 C ATOM 567 C ILE A 41 -1.426 5.859 1.731 1.00 0.00 C ATOM 568 O ILE A 41 -0.349 6.386 1.448 1.00 0.00 O ATOM 569 CB ILE A 41 -2.210 3.815 0.534 1.00 0.00 C ATOM 570 CG1 ILE A 41 -2.222 2.285 0.532 1.00 0.00 C ATOM 571 CG2 ILE A 41 -1.478 4.346 -0.689 1.00 0.00 C ATOM 572 CD1 ILE A 41 -3.182 1.690 -0.476 1.00 0.00 C ATOM 0 H ILE A 41 -2.909 3.135 2.873 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.562 3.902 1.922 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.241 4.168 0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.216 1.922 0.322 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.487 1.930 1.528 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -1.954 3.964 -1.592 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.517 5.435 -0.692 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.438 4.020 -0.661 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.138 0.602 -0.422 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.196 2.024 -0.254 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.904 2.015 -1.479 1.00 0.00 H new ATOM 584 N ASP A 42 -2.530 6.556 1.974 1.00 0.00 N ATOM 585 CA ASP A 42 -2.542 8.014 1.922 1.00 0.00 C ATOM 586 C ASP A 42 -1.887 8.607 3.165 1.00 0.00 C ATOM 587 O ASP A 42 -1.110 9.558 3.077 1.00 0.00 O ATOM 588 CB ASP A 42 -3.976 8.529 1.790 1.00 0.00 C ATOM 589 CG ASP A 42 -4.048 9.860 1.066 1.00 0.00 C ATOM 590 OD1 ASP A 42 -3.181 10.114 0.205 1.00 0.00 O ATOM 591 OD2 ASP A 42 -4.972 10.647 1.363 1.00 0.00 O ATOM 0 H ASP A 42 -3.429 6.135 2.209 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.971 8.327 1.048 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.575 7.794 1.253 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.414 8.634 2.782 1.00 0.00 H new ATOM 596 N LYS A 43 -2.207 8.041 4.324 1.00 0.00 N ATOM 597 CA LYS A 43 -1.651 8.513 5.586 1.00 0.00 C ATOM 598 C LYS A 43 -0.127 8.435 5.572 1.00 0.00 C ATOM 599 O LYS A 43 0.557 9.450 5.698 1.00 0.00 O ATOM 600 CB LYS A 43 -2.204 7.688 6.751 1.00 0.00 C ATOM 601 CG LYS A 43 -3.511 8.225 7.309 1.00 0.00 C ATOM 602 CD LYS A 43 -3.702 7.825 8.762 1.00 0.00 C ATOM 603 CE LYS A 43 -4.104 6.364 8.890 1.00 0.00 C ATOM 604 NZ LYS A 43 -5.539 6.153 8.553 1.00 0.00 N ATOM 0 H LYS A 43 -2.849 7.254 4.415 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.943 9.555 5.716 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.355 6.661 6.419 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.462 7.659 7.549 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.525 9.312 7.225 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.344 7.849 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.778 7.999 9.313 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.467 8.455 9.216 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.483 5.757 8.231 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.916 6.023 9.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.726 5.135 8.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.135 6.542 9.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.760 6.635 7.658 1.00 0.00 H new ATOM 618 N TRP A 44 0.397 7.224 5.417 1.00 0.00 N ATOM 619 CA TRP A 44 1.840 7.015 5.386 1.00 0.00 C ATOM 620 C TRP A 44 2.468 7.729 4.194 1.00 0.00 C ATOM 621 O TRP A 44 2.375 7.261 3.059 1.00 0.00 O ATOM 622 CB TRP A 44 2.158 5.520 5.326 1.00 0.00 C ATOM 623 CG TRP A 44 1.991 4.824 6.643 1.00 0.00 C ATOM 624 CD1 TRP A 44 0.975 3.985 7.004 1.00 0.00 C ATOM 625 CD2 TRP A 44 2.865 4.908 7.773 1.00 0.00 C ATOM 626 NE1 TRP A 44 1.165 3.543 8.291 1.00 0.00 N ATOM 627 CE2 TRP A 44 2.318 4.094 8.784 1.00 0.00 C ATOM 628 CE3 TRP A 44 4.058 5.590 8.029 1.00 0.00 C ATOM 629 CZ2 TRP A 44 2.923 3.946 10.030 1.00 0.00 C ATOM 630 CZ3 TRP A 44 4.657 5.442 9.266 1.00 0.00 C ATOM 631 CH2 TRP A 44 4.090 4.626 10.253 1.00 0.00 C ATOM 0 H TRP A 44 -0.155 6.373 5.311 1.00 0.00 H new ATOM 0 HA TRP A 44 2.262 7.433 6.300 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.509 5.047 4.588 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.183 5.387 4.981 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.145 3.710 6.371 1.00 0.00 H new ATOM 0 HE1 TRP A 44 0.548 2.908 8.797 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.504 6.221 7.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.487 3.318 10.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 5.579 5.965 9.475 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.583 4.531 11.209 1.00 0.00 H new ATOM 642 N SER A 45 3.106 8.864 4.459 1.00 0.00 N ATOM 643 CA SER A 45 3.747 9.644 3.406 1.00 0.00 C ATOM 644 C SER A 45 5.208 9.239 3.242 1.00 0.00 C ATOM 645 O SER A 45 6.110 9.906 3.751 1.00 0.00 O ATOM 646 CB SER A 45 3.652 11.139 3.721 1.00 0.00 C ATOM 647 OG SER A 45 4.455 11.898 2.834 1.00 0.00 O ATOM 0 H SER A 45 3.193 9.264 5.393 1.00 0.00 H new ATOM 0 HA SER A 45 3.226 9.443 2.470 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.614 11.465 3.646 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.969 11.319 4.748 1.00 0.00 H new ATOM 0 HG SER A 45 4.376 12.850 3.054 1.00 0.00 H new ATOM 653 N ASP A 46 5.435 8.142 2.529 1.00 0.00 N ATOM 654 CA ASP A 46 6.787 7.647 2.296 1.00 0.00 C ATOM 655 C ASP A 46 7.410 8.322 1.078 1.00 0.00 C ATOM 656 O ASP A 46 6.728 9.014 0.322 1.00 0.00 O ATOM 657 CB ASP A 46 6.771 6.130 2.101 1.00 0.00 C ATOM 658 CG ASP A 46 6.629 5.380 3.411 1.00 0.00 C ATOM 659 OD1 ASP A 46 5.622 5.601 4.115 1.00 0.00 O ATOM 660 OD2 ASP A 46 7.526 4.572 3.732 1.00 0.00 O ATOM 0 H ASP A 46 4.700 7.578 2.102 1.00 0.00 H new ATOM 0 HA ASP A 46 7.391 7.887 3.171 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.947 5.860 1.440 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.692 5.820 1.606 1.00 0.00 H new ATOM 665 N ARG A 47 8.710 8.116 0.895 1.00 0.00 N ATOM 666 CA ARG A 47 9.426 8.707 -0.230 1.00 0.00 C ATOM 667 C ARG A 47 9.961 7.624 -1.163 1.00 0.00 C ATOM 668 O ARG A 47 11.031 7.772 -1.753 1.00 0.00 O ATOM 669 CB ARG A 47 10.580 9.577 0.273 1.00 0.00 C ATOM 670 CG ARG A 47 11.689 8.787 0.949 1.00 0.00 C ATOM 671 CD ARG A 47 13.047 9.434 0.730 1.00 0.00 C ATOM 672 NE ARG A 47 13.992 9.095 1.791 1.00 0.00 N ATOM 673 CZ ARG A 47 15.310 9.086 1.625 1.00 0.00 C ATOM 674 NH1 ARG A 47 15.836 9.396 0.448 1.00 0.00 N ATOM 675 NH2 ARG A 47 16.105 8.767 2.639 1.00 0.00 N ATOM 0 H ARG A 47 9.289 7.545 1.511 1.00 0.00 H new ATOM 0 HA ARG A 47 8.726 9.330 -0.787 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.000 10.130 -0.567 1.00 0.00 H new ATOM 0 HB3 ARG A 47 10.189 10.313 0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 47 11.487 8.716 2.018 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.702 7.769 0.559 1.00 0.00 H new ATOM 0 HD2 ARG A 47 13.450 9.114 -0.231 1.00 0.00 H new ATOM 0 HD3 ARG A 47 12.929 10.517 0.682 1.00 0.00 H new ATOM 0 HE ARG A 47 13.620 8.852 2.709 1.00 0.00 H new ATOM 0 HH11 ARG A 47 15.228 9.642 -0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 47 16.848 9.388 0.324 1.00 0.00 H new ATOM 0 HH21 ARG A 47 15.704 8.529 3.546 1.00 0.00 H new ATOM 0 HH22 ARG A 47 17.117 8.760 2.511 1.00 0.00 H new ATOM 689 N HIS A 48 9.208 6.536 -1.291 1.00 0.00 N ATOM 690 CA HIS A 48 9.605 5.428 -2.153 1.00 0.00 C ATOM 691 C HIS A 48 8.461 4.434 -2.322 1.00 0.00 C ATOM 692 O HIS A 48 8.089 3.735 -1.380 1.00 0.00 O ATOM 693 CB HIS A 48 10.831 4.720 -1.575 1.00 0.00 C ATOM 694 CG HIS A 48 10.782 4.557 -0.087 1.00 0.00 C ATOM 695 ND1 HIS A 48 9.767 3.888 0.564 1.00 0.00 N ATOM 696 CD2 HIS A 48 11.632 4.979 0.878 1.00 0.00 C ATOM 697 CE1 HIS A 48 9.994 3.907 1.866 1.00 0.00 C ATOM 698 NE2 HIS A 48 11.120 4.563 2.083 1.00 0.00 N ATOM 0 H HIS A 48 8.320 6.398 -0.809 1.00 0.00 H new ATOM 0 HA HIS A 48 9.857 5.834 -3.133 1.00 0.00 H new ATOM 0 HB2 HIS A 48 10.924 3.737 -2.037 1.00 0.00 H new ATOM 0 HB3 HIS A 48 11.725 5.284 -1.841 1.00 0.00 H new ATOM 0 HD1 HIS A 48 8.966 3.447 0.111 1.00 0.00 H new ATOM 0 HD2 HIS A 48 12.543 5.539 0.728 1.00 0.00 H new ATOM 0 HE1 HIS A 48 9.366 3.462 2.624 1.00 0.00 H new ATOM 706 N ARG A 49 7.906 4.378 -3.528 1.00 0.00 N ATOM 707 CA ARG A 49 6.803 3.471 -3.820 1.00 0.00 C ATOM 708 C ARG A 49 7.071 2.084 -3.242 1.00 0.00 C ATOM 709 O ARG A 49 6.144 1.372 -2.856 1.00 0.00 O ATOM 710 CB ARG A 49 6.583 3.370 -5.331 1.00 0.00 C ATOM 711 CG ARG A 49 5.186 2.911 -5.714 1.00 0.00 C ATOM 712 CD ARG A 49 5.113 1.397 -5.843 1.00 0.00 C ATOM 713 NE ARG A 49 3.750 0.899 -5.679 1.00 0.00 N ATOM 714 CZ ARG A 49 3.345 -0.290 -6.111 1.00 0.00 C ATOM 715 NH1 ARG A 49 4.195 -1.099 -6.729 1.00 0.00 N ATOM 716 NH2 ARG A 49 2.089 -0.673 -5.925 1.00 0.00 N ATOM 0 H ARG A 49 8.202 4.950 -4.319 1.00 0.00 H new ATOM 0 HA ARG A 49 5.903 3.873 -3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 49 6.773 4.343 -5.783 1.00 0.00 H new ATOM 0 HB3 ARG A 49 7.312 2.676 -5.750 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.472 3.248 -4.962 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.896 3.372 -6.658 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.493 1.098 -6.820 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.759 0.938 -5.095 1.00 0.00 H new ATOM 0 HE ARG A 49 3.072 1.497 -5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.162 -0.809 -6.873 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.882 -2.012 -7.060 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.432 -0.054 -5.450 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.780 -1.586 -6.257 1.00 0.00 H new ATOM 730 N ASN A 50 8.344 1.709 -3.185 1.00 0.00 N ATOM 731 CA ASN A 50 8.734 0.407 -2.654 1.00 0.00 C ATOM 732 C ASN A 50 7.901 0.048 -1.428 1.00 0.00 C ATOM 733 O ASN A 50 7.573 0.910 -0.612 1.00 0.00 O ATOM 734 CB ASN A 50 10.221 0.405 -2.293 1.00 0.00 C ATOM 735 CG ASN A 50 10.471 0.869 -0.871 1.00 0.00 C ATOM 736 OD1 ASN A 50 9.855 0.373 0.073 1.00 0.00 O ATOM 737 ND2 ASN A 50 11.379 1.825 -0.711 1.00 0.00 N ATOM 0 H ASN A 50 9.123 2.287 -3.500 1.00 0.00 H new ATOM 0 HA ASN A 50 8.553 -0.341 -3.426 1.00 0.00 H new ATOM 0 HB2 ASN A 50 10.622 -0.601 -2.420 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.761 1.053 -2.984 1.00 0.00 H new ATOM 0 HD21 ASN A 50 11.590 2.177 0.223 1.00 0.00 H new ATOM 0 HD22 ASN A 50 11.865 2.207 -1.522 1.00 0.00 H new ATOM 744 N CYS A 51 7.562 -1.231 -1.304 1.00 0.00 N ATOM 745 CA CYS A 51 6.767 -1.706 -0.178 1.00 0.00 C ATOM 746 C CYS A 51 7.431 -1.345 1.148 1.00 0.00 C ATOM 747 O CYS A 51 8.630 -1.548 1.345 1.00 0.00 O ATOM 748 CB CYS A 51 6.572 -3.221 -0.267 1.00 0.00 C ATOM 749 SG CYS A 51 5.803 -3.960 1.210 1.00 0.00 S ATOM 0 H CYS A 51 7.826 -1.957 -1.970 1.00 0.00 H new ATOM 0 HA CYS A 51 5.793 -1.218 -0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.954 -3.447 -1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.541 -3.692 -0.433 1.00 0.00 H new ATOM 754 N PRO A 52 6.636 -0.797 2.079 1.00 0.00 N ATOM 755 CA PRO A 52 7.125 -0.397 3.401 1.00 0.00 C ATOM 756 C PRO A 52 7.484 -1.596 4.273 1.00 0.00 C ATOM 757 O PRO A 52 8.574 -1.656 4.843 1.00 0.00 O ATOM 758 CB PRO A 52 5.940 0.364 4.002 1.00 0.00 C ATOM 759 CG PRO A 52 4.744 -0.184 3.303 1.00 0.00 C ATOM 760 CD PRO A 52 5.198 -0.527 1.911 1.00 0.00 C ATOM 0 HA PRO A 52 8.040 0.192 3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 52 5.875 0.209 5.079 1.00 0.00 H new ATOM 0 HB3 PRO A 52 6.036 1.438 3.840 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.362 -1.066 3.817 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.936 0.547 3.281 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.669 -1.395 1.518 1.00 0.00 H new ATOM 0 HD3 PRO A 52 5.022 0.295 1.217 1.00 0.00 H new ATOM 768 N ILE A 53 6.562 -2.547 4.372 1.00 0.00 N ATOM 769 CA ILE A 53 6.784 -3.745 5.174 1.00 0.00 C ATOM 770 C ILE A 53 8.121 -4.394 4.833 1.00 0.00 C ATOM 771 O ILE A 53 8.974 -4.577 5.702 1.00 0.00 O ATOM 772 CB ILE A 53 5.658 -4.775 4.969 1.00 0.00 C ATOM 773 CG1 ILE A 53 4.301 -4.155 5.309 1.00 0.00 C ATOM 774 CG2 ILE A 53 5.910 -6.011 5.820 1.00 0.00 C ATOM 775 CD1 ILE A 53 4.012 -4.110 6.793 1.00 0.00 C ATOM 0 H ILE A 53 5.655 -2.512 3.908 1.00 0.00 H new ATOM 0 HA ILE A 53 6.792 -3.430 6.218 1.00 0.00 H new ATOM 0 HB ILE A 53 5.646 -5.075 3.921 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.263 -3.142 4.909 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.516 -4.724 4.811 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.106 -6.730 5.664 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.860 -6.462 5.534 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.945 -5.728 6.872 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.034 -3.658 6.960 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.017 -5.123 7.196 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.776 -3.516 7.295 1.00 0.00 H new ATOM 787 N CYS A 54 8.298 -4.740 3.562 1.00 0.00 N ATOM 788 CA CYS A 54 9.531 -5.368 3.105 1.00 0.00 C ATOM 789 C CYS A 54 10.745 -4.529 3.493 1.00 0.00 C ATOM 790 O CYS A 54 11.806 -5.065 3.814 1.00 0.00 O ATOM 791 CB CYS A 54 9.497 -5.563 1.588 1.00 0.00 C ATOM 792 SG CYS A 54 8.420 -6.926 1.037 1.00 0.00 S ATOM 0 H CYS A 54 7.602 -4.596 2.830 1.00 0.00 H new ATOM 0 HA CYS A 54 9.614 -6.341 3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 54 9.161 -4.637 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.511 -5.749 1.234 1.00 0.00 H new ATOM 797 N ARG A 55 10.582 -3.211 3.461 1.00 0.00 N ATOM 798 CA ARG A 55 11.664 -2.298 3.809 1.00 0.00 C ATOM 799 C ARG A 55 12.388 -2.767 5.067 1.00 0.00 C ATOM 800 O ARG A 55 13.609 -2.649 5.174 1.00 0.00 O ATOM 801 CB ARG A 55 11.119 -0.883 4.018 1.00 0.00 C ATOM 802 CG ARG A 55 12.169 0.204 3.858 1.00 0.00 C ATOM 803 CD ARG A 55 11.744 1.494 4.541 1.00 0.00 C ATOM 804 NE ARG A 55 12.641 2.602 4.225 1.00 0.00 N ATOM 805 CZ ARG A 55 13.775 2.838 4.874 1.00 0.00 C ATOM 806 NH1 ARG A 55 14.150 2.047 5.869 1.00 0.00 N ATOM 807 NH2 ARG A 55 14.538 3.867 4.527 1.00 0.00 N ATOM 0 H ARG A 55 9.711 -2.751 3.198 1.00 0.00 H new ATOM 0 HA ARG A 55 12.376 -2.287 2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.312 -0.705 3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.685 -0.813 5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.115 -0.137 4.279 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.341 0.392 2.798 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.730 1.750 4.234 1.00 0.00 H new ATOM 0 HD3 ARG A 55 11.721 1.342 5.620 1.00 0.00 H new ATOM 0 HE ARG A 55 12.382 3.229 3.464 1.00 0.00 H new ATOM 0 HH11 ARG A 55 13.567 1.254 6.138 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.022 2.231 6.366 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.253 4.478 3.761 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.409 4.047 5.026 1.00 0.00 H new ATOM 821 N LEU A 56 11.627 -3.299 6.017 1.00 0.00 N ATOM 822 CA LEU A 56 12.196 -3.786 7.269 1.00 0.00 C ATOM 823 C LEU A 56 12.239 -5.310 7.291 1.00 0.00 C ATOM 824 O LEU A 56 13.124 -5.906 7.905 1.00 0.00 O ATOM 825 CB LEU A 56 11.381 -3.270 8.457 1.00 0.00 C ATOM 826 CG LEU A 56 10.061 -3.993 8.729 1.00 0.00 C ATOM 827 CD1 LEU A 56 10.276 -5.154 9.687 1.00 0.00 C ATOM 828 CD2 LEU A 56 9.028 -3.024 9.286 1.00 0.00 C ATOM 0 H LEU A 56 10.615 -3.404 5.944 1.00 0.00 H new ATOM 0 HA LEU A 56 13.217 -3.411 7.346 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.999 -3.335 9.352 1.00 0.00 H new ATOM 0 HB3 LEU A 56 11.167 -2.214 8.294 1.00 0.00 H new ATOM 0 HG LEU A 56 9.686 -4.391 7.786 1.00 0.00 H new ATOM 0 HD11 LEU A 56 9.326 -5.656 9.869 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.982 -5.860 9.250 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.674 -4.779 10.630 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.095 -3.555 9.474 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.396 -2.596 10.219 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.852 -2.226 8.565 1.00 0.00 H new ATOM 840 N GLN A 57 11.280 -5.934 6.616 1.00 0.00 N ATOM 841 CA GLN A 57 11.210 -7.389 6.557 1.00 0.00 C ATOM 842 C GLN A 57 12.607 -8.002 6.559 1.00 0.00 C ATOM 843 O GLN A 57 13.231 -8.152 5.509 1.00 0.00 O ATOM 844 CB GLN A 57 10.447 -7.834 5.308 1.00 0.00 C ATOM 845 CG GLN A 57 10.263 -9.340 5.212 1.00 0.00 C ATOM 846 CD GLN A 57 11.380 -10.018 4.444 1.00 0.00 C ATOM 847 OE1 GLN A 57 11.797 -9.545 3.386 1.00 0.00 O ATOM 848 NE2 GLN A 57 11.872 -11.132 4.973 1.00 0.00 N ATOM 0 H GLN A 57 10.541 -5.455 6.102 1.00 0.00 H new ATOM 0 HA GLN A 57 10.679 -7.738 7.442 1.00 0.00 H new ATOM 0 HB2 GLN A 57 9.468 -7.355 5.301 1.00 0.00 H new ATOM 0 HB3 GLN A 57 10.979 -7.484 4.423 1.00 0.00 H new ATOM 0 HG2 GLN A 57 10.211 -9.760 6.216 1.00 0.00 H new ATOM 0 HG3 GLN A 57 9.311 -9.555 4.727 1.00 0.00 H new ATOM 0 HE21 GLN A 57 11.496 -11.488 5.852 1.00 0.00 H new ATOM 0 HE22 GLN A 57 12.626 -11.631 4.501 1.00 0.00 H new ATOM 857 N MET A 58 13.092 -8.353 7.745 1.00 0.00 N ATOM 858 CA MET A 58 14.415 -8.950 7.883 1.00 0.00 C ATOM 859 C MET A 58 15.392 -8.345 6.880 1.00 0.00 C ATOM 860 O MET A 58 16.101 -9.064 6.176 1.00 0.00 O ATOM 861 CB MET A 58 14.338 -10.465 7.686 1.00 0.00 C ATOM 862 CG MET A 58 13.644 -11.192 8.827 1.00 0.00 C ATOM 863 SD MET A 58 14.746 -11.514 10.218 1.00 0.00 S ATOM 864 CE MET A 58 13.783 -10.849 11.574 1.00 0.00 C ATOM 0 H MET A 58 12.589 -8.234 8.624 1.00 0.00 H new ATOM 0 HA MET A 58 14.777 -8.740 8.889 1.00 0.00 H new ATOM 0 HB2 MET A 58 13.809 -10.676 6.757 1.00 0.00 H new ATOM 0 HB3 MET A 58 15.348 -10.860 7.575 1.00 0.00 H new ATOM 0 HG2 MET A 58 12.797 -10.598 9.170 1.00 0.00 H new ATOM 0 HG3 MET A 58 13.243 -12.137 8.460 1.00 0.00 H new ATOM 0 HE1 MET A 58 14.333 -10.974 12.507 1.00 0.00 H new ATOM 0 HE2 MET A 58 13.596 -9.789 11.402 1.00 0.00 H new ATOM 0 HE3 MET A 58 12.833 -11.379 11.639 1.00 0.00 H new ATOM 874 N THR A 59 15.424 -7.017 6.820 1.00 0.00 N ATOM 875 CA THR A 59 16.312 -6.315 5.902 1.00 0.00 C ATOM 876 C THR A 59 17.030 -5.167 6.602 1.00 0.00 C ATOM 877 O THR A 59 17.275 -4.119 6.006 1.00 0.00 O ATOM 878 CB THR A 59 15.542 -5.760 4.689 1.00 0.00 C ATOM 879 OG1 THR A 59 14.196 -5.447 5.064 1.00 0.00 O ATOM 880 CG2 THR A 59 15.535 -6.766 3.547 1.00 0.00 C ATOM 0 H THR A 59 14.845 -6.406 7.396 1.00 0.00 H new ATOM 0 HA THR A 59 17.046 -7.042 5.555 1.00 0.00 H new ATOM 0 HB THR A 59 16.044 -4.853 4.351 1.00 0.00 H new ATOM 0 HG1 THR A 59 13.635 -5.402 4.262 1.00 0.00 H new ATOM 0 HG21 THR A 59 14.986 -6.353 2.701 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.560 -6.980 3.244 1.00 0.00 H new ATOM 0 HG23 THR A 59 15.054 -7.687 3.876 1.00 0.00 H new ATOM 888 N GLY A 60 17.366 -5.371 7.872 1.00 0.00 N ATOM 889 CA GLY A 60 18.053 -4.344 8.633 1.00 0.00 C ATOM 890 C GLY A 60 19.420 -4.019 8.064 1.00 0.00 C ATOM 891 O GLY A 60 20.428 -4.580 8.493 1.00 0.00 O ATOM 0 H GLY A 60 17.174 -6.230 8.388 1.00 0.00 H new ATOM 0 HA2 GLY A 60 17.445 -3.440 8.649 1.00 0.00 H new ATOM 0 HA3 GLY A 60 18.162 -4.673 9.666 1.00 0.00 H new ATOM 895 N ALA A 61 19.455 -3.111 7.094 1.00 0.00 N ATOM 896 CA ALA A 61 20.709 -2.712 6.466 1.00 0.00 C ATOM 897 C ALA A 61 21.541 -1.844 7.404 1.00 0.00 C ATOM 898 O ALA A 61 21.386 -0.624 7.436 1.00 0.00 O ATOM 899 CB ALA A 61 20.435 -1.974 5.164 1.00 0.00 C ATOM 0 H ALA A 61 18.630 -2.638 6.726 1.00 0.00 H new ATOM 0 HA ALA A 61 21.280 -3.614 6.246 1.00 0.00 H new ATOM 0 HB1 ALA A 61 21.380 -1.682 4.706 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.888 -2.627 4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 61 19.840 -1.084 5.369 1.00 0.00 H new ATOM 905 N ASN A 62 22.423 -2.482 8.167 1.00 0.00 N ATOM 906 CA ASN A 62 23.279 -1.767 9.107 1.00 0.00 C ATOM 907 C ASN A 62 24.747 -1.897 8.713 1.00 0.00 C ATOM 908 O ASN A 62 25.425 -2.842 9.113 1.00 0.00 O ATOM 909 CB ASN A 62 23.071 -2.301 10.525 1.00 0.00 C ATOM 910 CG ASN A 62 21.632 -2.169 10.988 1.00 0.00 C ATOM 911 OD1 ASN A 62 20.841 -1.439 10.390 1.00 0.00 O ATOM 912 ND2 ASN A 62 21.288 -2.876 12.058 1.00 0.00 N ATOM 0 H ASN A 62 22.564 -3.492 8.153 1.00 0.00 H new ATOM 0 HA ASN A 62 23.006 -0.712 9.079 1.00 0.00 H new ATOM 0 HB2 ASN A 62 23.367 -3.349 10.562 1.00 0.00 H new ATOM 0 HB3 ASN A 62 23.722 -1.761 11.213 1.00 0.00 H new ATOM 0 HD21 ASN A 62 20.334 -2.827 12.416 1.00 0.00 H new ATOM 0 HD22 ASN A 62 21.977 -3.468 12.521 1.00 0.00 H new ATOM 919 N GLU A 63 25.229 -0.940 7.926 1.00 0.00 N ATOM 920 CA GLU A 63 26.617 -0.948 7.478 1.00 0.00 C ATOM 921 C GLU A 63 27.557 -0.551 8.612 1.00 0.00 C ATOM 922 O GLU A 63 27.198 0.243 9.482 1.00 0.00 O ATOM 923 CB GLU A 63 26.799 0.003 6.293 1.00 0.00 C ATOM 924 CG GLU A 63 26.708 1.471 6.672 1.00 0.00 C ATOM 925 CD GLU A 63 25.317 1.873 7.123 1.00 0.00 C ATOM 926 OE1 GLU A 63 24.449 2.087 6.251 1.00 0.00 O ATOM 927 OE2 GLU A 63 25.098 1.972 8.348 1.00 0.00 O ATOM 0 H GLU A 63 24.680 -0.151 7.586 1.00 0.00 H new ATOM 0 HA GLU A 63 26.864 -1.962 7.163 1.00 0.00 H new ATOM 0 HB2 GLU A 63 27.769 -0.185 5.832 1.00 0.00 H new ATOM 0 HB3 GLU A 63 26.041 -0.217 5.541 1.00 0.00 H new ATOM 0 HG2 GLU A 63 27.419 1.681 7.471 1.00 0.00 H new ATOM 0 HG3 GLU A 63 26.999 2.082 5.817 1.00 0.00 H new ATOM 934 N SER A 64 28.764 -1.109 8.596 1.00 0.00 N ATOM 935 CA SER A 64 29.755 -0.817 9.625 1.00 0.00 C ATOM 936 C SER A 64 31.158 -1.174 9.144 1.00 0.00 C ATOM 937 O SER A 64 31.325 -1.915 8.176 1.00 0.00 O ATOM 938 CB SER A 64 29.432 -1.587 10.907 1.00 0.00 C ATOM 939 OG SER A 64 28.426 -0.928 11.658 1.00 0.00 O ATOM 0 H SER A 64 29.079 -1.766 7.882 1.00 0.00 H new ATOM 0 HA SER A 64 29.722 0.252 9.834 1.00 0.00 H new ATOM 0 HB2 SER A 64 29.101 -2.595 10.656 1.00 0.00 H new ATOM 0 HB3 SER A 64 30.334 -1.688 11.511 1.00 0.00 H new ATOM 0 HG SER A 64 27.925 -0.323 11.073 1.00 0.00 H new ATOM 945 N SER A 65 32.165 -0.639 9.828 1.00 0.00 N ATOM 946 CA SER A 65 33.555 -0.897 9.469 1.00 0.00 C ATOM 947 C SER A 65 34.202 -1.859 10.461 1.00 0.00 C ATOM 948 O SER A 65 34.719 -2.908 10.078 1.00 0.00 O ATOM 949 CB SER A 65 34.343 0.413 9.424 1.00 0.00 C ATOM 950 OG SER A 65 34.235 1.116 10.650 1.00 0.00 O ATOM 0 H SER A 65 32.044 -0.025 10.633 1.00 0.00 H new ATOM 0 HA SER A 65 33.571 -1.356 8.481 1.00 0.00 H new ATOM 0 HB2 SER A 65 35.392 0.203 9.213 1.00 0.00 H new ATOM 0 HB3 SER A 65 33.972 1.036 8.610 1.00 0.00 H new ATOM 0 HG SER A 65 34.749 1.949 10.596 1.00 0.00 H new ATOM 956 N GLY A 66 34.169 -1.493 11.739 1.00 0.00 N ATOM 957 CA GLY A 66 34.755 -2.333 12.766 1.00 0.00 C ATOM 958 C GLY A 66 35.236 -1.536 13.962 1.00 0.00 C ATOM 959 O GLY A 66 34.729 -1.679 15.075 1.00 0.00 O ATOM 0 H GLY A 66 33.747 -0.630 12.081 1.00 0.00 H new ATOM 0 HA2 GLY A 66 34.019 -3.067 13.095 1.00 0.00 H new ATOM 0 HA3 GLY A 66 35.592 -2.888 12.343 1.00 0.00 H new ATOM 963 N PRO A 67 36.240 -0.674 13.740 1.00 0.00 N ATOM 964 CA PRO A 67 36.812 0.165 14.797 1.00 0.00 C ATOM 965 C PRO A 67 35.849 1.253 15.258 1.00 0.00 C ATOM 966 O PRO A 67 36.190 2.080 16.104 1.00 0.00 O ATOM 967 CB PRO A 67 38.042 0.786 14.129 1.00 0.00 C ATOM 968 CG PRO A 67 37.728 0.775 12.673 1.00 0.00 C ATOM 969 CD PRO A 67 36.892 -0.452 12.438 1.00 0.00 C ATOM 0 HA PRO A 67 37.042 -0.409 15.695 1.00 0.00 H new ATOM 0 HB2 PRO A 67 38.218 1.800 14.488 1.00 0.00 H new ATOM 0 HB3 PRO A 67 38.942 0.211 14.344 1.00 0.00 H new ATOM 0 HG2 PRO A 67 37.188 1.676 12.384 1.00 0.00 H new ATOM 0 HG3 PRO A 67 38.640 0.745 12.077 1.00 0.00 H new ATOM 0 HD2 PRO A 67 36.162 -0.295 11.644 1.00 0.00 H new ATOM 0 HD3 PRO A 67 37.504 -1.305 12.144 1.00 0.00 H new ATOM 977 N SER A 68 34.644 1.248 14.697 1.00 0.00 N ATOM 978 CA SER A 68 33.632 2.238 15.048 1.00 0.00 C ATOM 979 C SER A 68 33.407 2.271 16.557 1.00 0.00 C ATOM 980 O SER A 68 33.347 1.229 17.210 1.00 0.00 O ATOM 981 CB SER A 68 32.317 1.930 14.331 1.00 0.00 C ATOM 982 OG SER A 68 31.764 0.705 14.782 1.00 0.00 O ATOM 0 H SER A 68 34.344 0.569 13.997 1.00 0.00 H new ATOM 0 HA SER A 68 33.990 3.217 14.729 1.00 0.00 H new ATOM 0 HB2 SER A 68 31.607 2.739 14.504 1.00 0.00 H new ATOM 0 HB3 SER A 68 32.488 1.881 13.256 1.00 0.00 H new ATOM 0 HG SER A 68 30.923 0.532 14.309 1.00 0.00 H new ATOM 988 N SER A 69 33.282 3.476 17.103 1.00 0.00 N ATOM 989 CA SER A 69 33.066 3.647 18.535 1.00 0.00 C ATOM 990 C SER A 69 31.688 3.135 18.943 1.00 0.00 C ATOM 991 O SER A 69 30.682 3.463 18.315 1.00 0.00 O ATOM 992 CB SER A 69 33.210 5.121 18.922 1.00 0.00 C ATOM 993 OG SER A 69 33.239 5.278 20.330 1.00 0.00 O ATOM 0 H SER A 69 33.327 4.348 16.576 1.00 0.00 H new ATOM 0 HA SER A 69 33.821 3.064 19.062 1.00 0.00 H new ATOM 0 HB2 SER A 69 34.124 5.526 18.489 1.00 0.00 H new ATOM 0 HB3 SER A 69 32.380 5.692 18.506 1.00 0.00 H new ATOM 0 HG SER A 69 33.333 6.228 20.551 1.00 0.00 H new ATOM 999 N GLY A 70 31.651 2.329 19.999 1.00 0.00 N ATOM 1000 CA GLY A 70 30.393 1.783 20.472 1.00 0.00 C ATOM 1001 C GLY A 70 30.584 0.564 21.352 1.00 0.00 C ATOM 1002 O GLY A 70 30.559 -0.554 20.840 1.00 0.00 O ATOM 0 H GLY A 70 32.470 2.044 20.536 1.00 0.00 H new ATOM 0 HA2 GLY A 70 29.855 2.549 21.030 1.00 0.00 H new ATOM 0 HA3 GLY A 70 29.772 1.516 19.617 1.00 0.00 H new TER 1006 GLY A 70 HETATM 1007 ZN ZN A 201 -4.803 0.415 6.672 1.00 0.00 ZN HETATM 1008 ZN ZN A 401 6.233 -6.267 0.840 1.00 0.00 ZN