USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 492 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 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 6 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= 0 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 30:sc= 0.136 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.352 X(o=-0.35,f=0.0048) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 140:sc= 1.45 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc=-0.00688 X(o=-0.0069,f=0) USER MOD Single : A 52 SER OG : rot -90:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.403) USER MOD Single : A 55 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 57 ASN : amide:sc= -0.0124 K(o=-0.012,f=-1.5) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN :FLIP amide:sc= -0.707 F(o=-1.3,f=-0.71) USER MOD Single : A 68 HIS : no HD1:sc= -0.0125 X(o=-0.012,f=-0.037) USER MOD Single : A 69 LYS NZ :NH3+ -156:sc= -0.121 (180deg=-0.511) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.653 -1.627 11.815 1.00 0.00 N ATOM 2 CA GLY A 1 -22.018 -1.288 11.458 1.00 0.00 C ATOM 3 C GLY A 1 -22.651 -2.318 10.544 1.00 0.00 C ATOM 4 O GLY A 1 -22.576 -3.519 10.805 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.265 -0.892 12.440 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.640 -2.543 12.307 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.074 -1.689 10.953 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.615 -1.196 12.365 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.031 -0.315 10.968 1.00 0.00 H new ATOM 8 N SER A 2 -23.278 -1.849 9.470 1.00 0.00 N ATOM 9 CA SER A 2 -23.932 -2.738 8.517 1.00 0.00 C ATOM 10 C SER A 2 -22.942 -3.229 7.465 1.00 0.00 C ATOM 11 O SER A 2 -22.214 -2.438 6.865 1.00 0.00 O ATOM 12 CB SER A 2 -25.101 -2.022 7.838 1.00 0.00 C ATOM 13 OG SER A 2 -26.173 -1.824 8.744 1.00 0.00 O ATOM 0 H SER A 2 -23.347 -0.858 9.238 1.00 0.00 H new ATOM 0 HA SER A 2 -24.312 -3.600 9.064 1.00 0.00 H new ATOM 0 HB2 SER A 2 -24.766 -1.060 7.450 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.445 -2.608 6.985 1.00 0.00 H new ATOM 0 HG SER A 2 -26.907 -1.363 8.287 1.00 0.00 H new ATOM 19 N SER A 3 -22.921 -4.540 7.247 1.00 0.00 N ATOM 20 CA SER A 3 -22.019 -5.139 6.270 1.00 0.00 C ATOM 21 C SER A 3 -22.732 -6.218 5.461 1.00 0.00 C ATOM 22 O SER A 3 -23.659 -6.863 5.948 1.00 0.00 O ATOM 23 CB SER A 3 -20.797 -5.735 6.972 1.00 0.00 C ATOM 24 OG SER A 3 -20.064 -4.735 7.658 1.00 0.00 O ATOM 0 H SER A 3 -23.519 -5.208 7.734 1.00 0.00 H new ATOM 0 HA SER A 3 -21.691 -4.356 5.587 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.117 -6.503 7.676 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.154 -6.223 6.239 1.00 0.00 H new ATOM 0 HG SER A 3 -19.289 -5.142 8.099 1.00 0.00 H new ATOM 30 N GLY A 4 -22.291 -6.407 4.221 1.00 0.00 N ATOM 31 CA GLY A 4 -22.898 -7.408 3.363 1.00 0.00 C ATOM 32 C GLY A 4 -22.371 -8.803 3.638 1.00 0.00 C ATOM 33 O GLY A 4 -21.496 -8.988 4.483 1.00 0.00 O ATOM 0 H GLY A 4 -21.525 -5.885 3.796 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.979 -7.397 3.505 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.710 -7.151 2.321 1.00 0.00 H new ATOM 37 N SER A 5 -22.907 -9.787 2.922 1.00 0.00 N ATOM 38 CA SER A 5 -22.489 -11.173 3.097 1.00 0.00 C ATOM 39 C SER A 5 -22.016 -11.769 1.775 1.00 0.00 C ATOM 40 O SER A 5 -22.675 -11.625 0.745 1.00 0.00 O ATOM 41 CB SER A 5 -23.641 -12.007 3.663 1.00 0.00 C ATOM 42 OG SER A 5 -23.160 -13.190 4.277 1.00 0.00 O ATOM 0 H SER A 5 -23.631 -9.650 2.216 1.00 0.00 H new ATOM 0 HA SER A 5 -21.657 -11.190 3.801 1.00 0.00 H new ATOM 0 HB2 SER A 5 -24.198 -11.417 4.390 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.335 -12.265 2.863 1.00 0.00 H new ATOM 0 HG SER A 5 -23.915 -13.704 4.632 1.00 0.00 H new ATOM 48 N SER A 6 -20.869 -12.440 1.812 1.00 0.00 N ATOM 49 CA SER A 6 -20.305 -13.055 0.616 1.00 0.00 C ATOM 50 C SER A 6 -19.716 -14.426 0.937 1.00 0.00 C ATOM 51 O SER A 6 -18.802 -14.546 1.751 1.00 0.00 O ATOM 52 CB SER A 6 -19.226 -12.153 0.013 1.00 0.00 C ATOM 53 OG SER A 6 -19.081 -12.390 -1.376 1.00 0.00 O ATOM 0 H SER A 6 -20.312 -12.571 2.657 1.00 0.00 H new ATOM 0 HA SER A 6 -21.108 -13.184 -0.110 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.485 -11.108 0.182 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.276 -12.331 0.517 1.00 0.00 H new ATOM 0 HG SER A 6 -18.387 -11.800 -1.738 1.00 0.00 H new ATOM 59 N GLY A 7 -20.249 -15.458 0.290 1.00 0.00 N ATOM 60 CA GLY A 7 -19.766 -16.807 0.518 1.00 0.00 C ATOM 61 C GLY A 7 -18.880 -17.304 -0.607 1.00 0.00 C ATOM 62 O GLY A 7 -19.212 -18.275 -1.287 1.00 0.00 O ATOM 0 H GLY A 7 -21.007 -15.384 -0.388 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.209 -16.837 1.455 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -20.616 -17.480 0.631 1.00 0.00 H new ATOM 66 N THR A 8 -17.748 -16.636 -0.806 1.00 0.00 N ATOM 67 CA THR A 8 -16.812 -17.013 -1.858 1.00 0.00 C ATOM 68 C THR A 8 -15.390 -17.116 -1.318 1.00 0.00 C ATOM 69 O THR A 8 -15.075 -16.567 -0.263 1.00 0.00 O ATOM 70 CB THR A 8 -16.836 -16.002 -3.020 1.00 0.00 C ATOM 71 OG1 THR A 8 -16.663 -14.673 -2.516 1.00 0.00 O ATOM 72 CG2 THR A 8 -18.146 -16.091 -3.788 1.00 0.00 C ATOM 0 H THR A 8 -17.457 -15.831 -0.252 1.00 0.00 H new ATOM 0 HA THR A 8 -17.129 -17.988 -2.228 1.00 0.00 H new ATOM 0 HB THR A 8 -16.018 -16.243 -3.699 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.678 -14.036 -3.261 1.00 0.00 H new ATOM 0 HG21 THR A 8 -18.140 -15.368 -4.603 1.00 0.00 H new ATOM 0 HG22 THR A 8 -18.262 -17.096 -4.195 1.00 0.00 H new ATOM 0 HG23 THR A 8 -18.977 -15.873 -3.117 1.00 0.00 H new ATOM 80 N GLY A 9 -14.534 -17.823 -2.050 1.00 0.00 N ATOM 81 CA GLY A 9 -13.155 -17.984 -1.629 1.00 0.00 C ATOM 82 C GLY A 9 -12.231 -16.966 -2.267 1.00 0.00 C ATOM 83 O GLY A 9 -12.575 -15.788 -2.378 1.00 0.00 O ATOM 0 H GLY A 9 -14.771 -18.287 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.097 -17.893 -0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.816 -18.988 -1.884 1.00 0.00 H new ATOM 87 N LEU A 10 -11.054 -17.418 -2.685 1.00 0.00 N ATOM 88 CA LEU A 10 -10.076 -16.537 -3.314 1.00 0.00 C ATOM 89 C LEU A 10 -9.417 -17.220 -4.508 1.00 0.00 C ATOM 90 O LEU A 10 -8.587 -18.114 -4.344 1.00 0.00 O ATOM 91 CB LEU A 10 -9.010 -16.119 -2.299 1.00 0.00 C ATOM 92 CG LEU A 10 -9.396 -14.985 -1.349 1.00 0.00 C ATOM 93 CD1 LEU A 10 -10.189 -15.524 -0.169 1.00 0.00 C ATOM 94 CD2 LEU A 10 -8.156 -14.246 -0.868 1.00 0.00 C ATOM 0 H LEU A 10 -10.754 -18.389 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 10 -10.599 -15.649 -3.669 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.743 -16.991 -1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.115 -15.820 -2.844 1.00 0.00 H new ATOM 0 HG LEU A 10 -10.026 -14.281 -1.892 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.455 -14.703 0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -11.097 -16.006 -0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.584 -16.250 0.375 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.450 -13.442 -0.193 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.500 -14.940 -0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.628 -13.826 -1.724 1.00 0.00 H new ATOM 106 N ARG A 11 -9.791 -16.791 -5.709 1.00 0.00 N ATOM 107 CA ARG A 11 -9.235 -17.360 -6.931 1.00 0.00 C ATOM 108 C ARG A 11 -7.720 -17.189 -6.971 1.00 0.00 C ATOM 109 O ARG A 11 -6.962 -18.157 -7.030 1.00 0.00 O ATOM 110 CB ARG A 11 -9.866 -16.700 -8.159 1.00 0.00 C ATOM 111 CG ARG A 11 -11.060 -17.460 -8.713 1.00 0.00 C ATOM 112 CD ARG A 11 -11.954 -16.559 -9.550 1.00 0.00 C ATOM 113 NE ARG A 11 -12.714 -15.623 -8.726 1.00 0.00 N ATOM 114 CZ ARG A 11 -13.851 -15.937 -8.116 1.00 0.00 C ATOM 115 NH1 ARG A 11 -14.357 -17.156 -8.236 1.00 0.00 N ATOM 116 NH2 ARG A 11 -14.484 -15.030 -7.382 1.00 0.00 N ATOM 0 H ARG A 11 -10.477 -16.051 -5.862 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.463 -18.426 -6.942 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.179 -15.689 -7.897 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.111 -16.608 -8.940 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.711 -18.295 -9.321 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.636 -17.884 -7.891 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.344 -16.003 -10.261 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.643 -17.171 -10.132 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.352 -14.676 -8.613 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.873 -17.856 -8.798 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.230 -17.394 -7.766 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.097 -14.091 -7.286 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.357 -15.272 -6.914 1.00 0.00 H new ATOM 130 N PRO A 12 -7.265 -15.927 -6.938 1.00 0.00 N ATOM 131 CA PRO A 12 -5.837 -15.599 -6.969 1.00 0.00 C ATOM 132 C PRO A 12 -5.123 -15.993 -5.680 1.00 0.00 C ATOM 133 O PRO A 12 -5.754 -16.441 -4.722 1.00 0.00 O ATOM 134 CB PRO A 12 -5.826 -14.078 -7.142 1.00 0.00 C ATOM 135 CG PRO A 12 -7.128 -13.623 -6.578 1.00 0.00 C ATOM 136 CD PRO A 12 -8.111 -14.724 -6.867 1.00 0.00 C ATOM 0 HA PRO A 12 -5.313 -16.136 -7.760 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.986 -13.626 -6.614 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.730 -13.800 -8.191 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.047 -13.443 -5.506 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.446 -12.686 -7.036 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.863 -14.807 -6.082 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.644 -14.552 -7.802 1.00 0.00 H new ATOM 144 N SER A 13 -3.805 -15.825 -5.664 1.00 0.00 N ATOM 145 CA SER A 13 -3.005 -16.166 -4.493 1.00 0.00 C ATOM 146 C SER A 13 -2.502 -14.908 -3.793 1.00 0.00 C ATOM 147 O SER A 13 -1.863 -14.055 -4.407 1.00 0.00 O ATOM 148 CB SER A 13 -1.821 -17.047 -4.898 1.00 0.00 C ATOM 149 OG SER A 13 -2.263 -18.267 -5.467 1.00 0.00 O ATOM 0 H SER A 13 -3.268 -15.455 -6.448 1.00 0.00 H new ATOM 0 HA SER A 13 -3.639 -16.717 -3.798 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.195 -16.514 -5.614 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.202 -17.253 -4.025 1.00 0.00 H new ATOM 0 HG SER A 13 -1.487 -18.811 -5.719 1.00 0.00 H new ATOM 155 N GLY A 14 -2.796 -14.800 -2.500 1.00 0.00 N ATOM 156 CA GLY A 14 -2.367 -13.643 -1.736 1.00 0.00 C ATOM 157 C GLY A 14 -3.498 -13.020 -0.943 1.00 0.00 C ATOM 158 O GLY A 14 -4.659 -13.076 -1.351 1.00 0.00 O ATOM 0 H GLY A 14 -3.323 -15.493 -1.969 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.569 -13.937 -1.055 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.949 -12.898 -2.414 1.00 0.00 H new ATOM 162 N THR A 15 -3.162 -12.425 0.198 1.00 0.00 N ATOM 163 CA THR A 15 -4.158 -11.792 1.052 1.00 0.00 C ATOM 164 C THR A 15 -3.625 -10.495 1.650 1.00 0.00 C ATOM 165 O THR A 15 -2.536 -10.466 2.223 1.00 0.00 O ATOM 166 CB THR A 15 -4.596 -12.729 2.194 1.00 0.00 C ATOM 167 OG1 THR A 15 -3.452 -13.158 2.941 1.00 0.00 O ATOM 168 CG2 THR A 15 -5.334 -13.941 1.647 1.00 0.00 C ATOM 0 H THR A 15 -2.207 -12.369 0.551 1.00 0.00 H new ATOM 0 HA THR A 15 -5.020 -11.571 0.422 1.00 0.00 H new ATOM 0 HB THR A 15 -5.271 -12.177 2.848 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.764 -12.460 2.916 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.633 -14.588 2.472 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.220 -13.613 1.104 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.679 -14.492 0.973 1.00 0.00 H new ATOM 176 N VAL A 16 -4.400 -9.424 1.514 1.00 0.00 N ATOM 177 CA VAL A 16 -4.006 -8.123 2.043 1.00 0.00 C ATOM 178 C VAL A 16 -4.485 -7.946 3.479 1.00 0.00 C ATOM 179 O VAL A 16 -5.643 -8.217 3.796 1.00 0.00 O ATOM 180 CB VAL A 16 -4.565 -6.975 1.182 1.00 0.00 C ATOM 181 CG1 VAL A 16 -3.838 -6.905 -0.153 1.00 0.00 C ATOM 182 CG2 VAL A 16 -6.062 -7.145 0.974 1.00 0.00 C ATOM 0 H VAL A 16 -5.304 -9.431 1.042 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.917 -8.088 2.019 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.399 -6.035 1.709 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.247 -6.088 -0.747 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.776 -6.732 0.020 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.970 -7.845 -0.689 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.440 -6.325 0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.254 -8.092 0.469 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.566 -7.140 1.940 1.00 0.00 H new ATOM 192 N SER A 17 -3.586 -7.489 4.345 1.00 0.00 N ATOM 193 CA SER A 17 -3.916 -7.278 5.749 1.00 0.00 C ATOM 194 C SER A 17 -3.455 -5.900 6.215 1.00 0.00 C ATOM 195 O SER A 17 -2.261 -5.658 6.392 1.00 0.00 O ATOM 196 CB SER A 17 -3.271 -8.362 6.615 1.00 0.00 C ATOM 197 OG SER A 17 -3.874 -9.624 6.385 1.00 0.00 O ATOM 0 H SER A 17 -2.624 -7.258 4.099 1.00 0.00 H new ATOM 0 HA SER A 17 -4.999 -7.335 5.854 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.205 -8.420 6.397 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.367 -8.096 7.668 1.00 0.00 H new ATOM 0 HG SER A 17 -3.443 -10.300 6.949 1.00 0.00 H new ATOM 203 N CYS A 18 -4.412 -4.998 6.410 1.00 0.00 N ATOM 204 CA CYS A 18 -4.107 -3.644 6.854 1.00 0.00 C ATOM 205 C CYS A 18 -4.276 -3.516 8.366 1.00 0.00 C ATOM 206 O CYS A 18 -5.357 -3.726 8.915 1.00 0.00 O ATOM 207 CB CYS A 18 -5.012 -2.636 6.143 1.00 0.00 C ATOM 208 SG CYS A 18 -4.905 -0.943 6.806 1.00 0.00 S ATOM 0 H CYS A 18 -5.405 -5.181 6.267 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.068 -3.431 6.602 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.755 -2.617 5.084 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.045 -2.978 6.214 1.00 0.00 H new ATOM 213 N PRO A 19 -3.180 -3.163 9.055 1.00 0.00 N ATOM 214 CA PRO A 19 -3.181 -2.998 10.512 1.00 0.00 C ATOM 215 C PRO A 19 -3.975 -1.775 10.957 1.00 0.00 C ATOM 216 O PRO A 19 -4.424 -1.697 12.100 1.00 0.00 O ATOM 217 CB PRO A 19 -1.698 -2.825 10.849 1.00 0.00 C ATOM 218 CG PRO A 19 -1.086 -2.287 9.603 1.00 0.00 C ATOM 219 CD PRO A 19 -1.858 -2.897 8.465 1.00 0.00 C ATOM 0 HA PRO A 19 -3.652 -3.841 11.018 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.560 -2.140 11.686 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.244 -3.774 11.135 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.147 -1.199 9.577 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.030 -2.549 9.543 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.926 -2.217 7.616 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.387 -3.812 8.104 1.00 0.00 H new ATOM 227 N ILE A 20 -4.143 -0.821 10.046 1.00 0.00 N ATOM 228 CA ILE A 20 -4.884 0.398 10.346 1.00 0.00 C ATOM 229 C ILE A 20 -6.345 0.091 10.656 1.00 0.00 C ATOM 230 O ILE A 20 -6.816 0.318 11.771 1.00 0.00 O ATOM 231 CB ILE A 20 -4.818 1.398 9.176 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.386 1.506 8.649 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.331 2.761 9.616 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.374 1.857 9.716 1.00 0.00 C ATOM 0 H ILE A 20 -3.776 -0.869 9.095 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.416 0.845 11.223 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.455 1.035 8.370 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.104 0.558 8.190 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.352 2.262 7.865 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.278 3.457 8.779 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.365 2.671 9.948 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.718 3.133 10.437 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.381 1.917 9.270 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.631 2.819 10.159 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.379 1.089 10.489 1.00 0.00 H new ATOM 246 N CYS A 21 -7.058 -0.429 9.662 1.00 0.00 N ATOM 247 CA CYS A 21 -8.466 -0.770 9.828 1.00 0.00 C ATOM 248 C CYS A 21 -8.624 -2.200 10.335 1.00 0.00 C ATOM 249 O CYS A 21 -9.642 -2.550 10.931 1.00 0.00 O ATOM 250 CB CYS A 21 -9.213 -0.601 8.503 1.00 0.00 C ATOM 251 SG CYS A 21 -8.537 -1.600 7.137 1.00 0.00 S ATOM 0 H CYS A 21 -6.684 -0.623 8.733 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.893 -0.092 10.567 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.259 -0.868 8.651 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.190 0.450 8.216 1.00 0.00 H new ATOM 256 N MET A 22 -7.608 -3.023 10.093 1.00 0.00 N ATOM 257 CA MET A 22 -7.634 -4.415 10.527 1.00 0.00 C ATOM 258 C MET A 22 -8.834 -5.147 9.936 1.00 0.00 C ATOM 259 O MET A 22 -9.552 -5.854 10.643 1.00 0.00 O ATOM 260 CB MET A 22 -7.674 -4.496 12.054 1.00 0.00 C ATOM 261 CG MET A 22 -6.419 -3.959 12.724 1.00 0.00 C ATOM 262 SD MET A 22 -6.444 -4.168 14.514 1.00 0.00 S ATOM 263 CE MET A 22 -7.013 -2.552 15.036 1.00 0.00 C ATOM 0 H MET A 22 -6.758 -2.750 9.600 1.00 0.00 H new ATOM 0 HA MET A 22 -6.724 -4.897 10.169 1.00 0.00 H new ATOM 0 HB2 MET A 22 -8.537 -3.938 12.417 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.819 -5.535 12.351 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.547 -4.469 12.315 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.310 -2.901 12.487 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.080 -2.524 16.124 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.310 -1.791 14.696 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.995 -2.356 14.607 1.00 0.00 H new ATOM 273 N ASP A 23 -9.047 -4.973 8.636 1.00 0.00 N ATOM 274 CA ASP A 23 -10.161 -5.617 7.950 1.00 0.00 C ATOM 275 C ASP A 23 -9.675 -6.374 6.718 1.00 0.00 C ATOM 276 O ASP A 23 -8.603 -6.090 6.185 1.00 0.00 O ATOM 277 CB ASP A 23 -11.208 -4.579 7.546 1.00 0.00 C ATOM 278 CG ASP A 23 -11.923 -3.982 8.743 1.00 0.00 C ATOM 279 OD1 ASP A 23 -12.358 -4.756 9.620 1.00 0.00 O ATOM 280 OD2 ASP A 23 -12.047 -2.740 8.801 1.00 0.00 O ATOM 0 H ASP A 23 -8.462 -4.391 8.036 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.615 -6.331 8.637 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.726 -3.782 6.980 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.939 -5.043 6.884 1.00 0.00 H new ATOM 285 N GLY A 24 -10.472 -7.340 6.271 1.00 0.00 N ATOM 286 CA GLY A 24 -10.106 -8.124 5.105 1.00 0.00 C ATOM 287 C GLY A 24 -10.063 -7.293 3.838 1.00 0.00 C ATOM 288 O GLY A 24 -10.036 -6.064 3.894 1.00 0.00 O ATOM 0 H GLY A 24 -11.364 -7.594 6.695 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.130 -8.581 5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.821 -8.937 4.979 1.00 0.00 H new ATOM 292 N TYR A 25 -10.057 -7.965 2.692 1.00 0.00 N ATOM 293 CA TYR A 25 -10.014 -7.282 1.405 1.00 0.00 C ATOM 294 C TYR A 25 -11.419 -6.931 0.927 1.00 0.00 C ATOM 295 O TYR A 25 -11.752 -5.759 0.751 1.00 0.00 O ATOM 296 CB TYR A 25 -9.312 -8.155 0.364 1.00 0.00 C ATOM 297 CG TYR A 25 -9.597 -7.742 -1.063 1.00 0.00 C ATOM 298 CD1 TYR A 25 -10.685 -8.262 -1.753 1.00 0.00 C ATOM 299 CD2 TYR A 25 -8.778 -6.832 -1.720 1.00 0.00 C ATOM 300 CE1 TYR A 25 -10.948 -7.888 -3.057 1.00 0.00 C ATOM 301 CE2 TYR A 25 -9.034 -6.452 -3.023 1.00 0.00 C ATOM 302 CZ TYR A 25 -10.120 -6.983 -3.688 1.00 0.00 C ATOM 303 OH TYR A 25 -10.380 -6.607 -4.986 1.00 0.00 O ATOM 0 H TYR A 25 -10.081 -8.983 2.628 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.452 -6.357 1.532 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.236 -8.118 0.536 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.621 -9.191 0.502 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.336 -8.970 -1.262 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.927 -6.415 -1.203 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.798 -8.302 -3.580 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.387 -5.743 -3.519 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.703 -5.963 -5.282 1.00 0.00 H new ATOM 313 N SER A 26 -12.240 -7.955 0.720 1.00 0.00 N ATOM 314 CA SER A 26 -13.609 -7.757 0.259 1.00 0.00 C ATOM 315 C SER A 26 -14.255 -6.572 0.971 1.00 0.00 C ATOM 316 O SER A 26 -14.969 -5.780 0.356 1.00 0.00 O ATOM 317 CB SER A 26 -14.437 -9.022 0.496 1.00 0.00 C ATOM 318 OG SER A 26 -14.487 -9.349 1.874 1.00 0.00 O ATOM 0 H SER A 26 -11.981 -8.931 0.864 1.00 0.00 H new ATOM 0 HA SER A 26 -13.580 -7.545 -0.810 1.00 0.00 H new ATOM 0 HB2 SER A 26 -15.448 -8.874 0.117 1.00 0.00 H new ATOM 0 HB3 SER A 26 -14.005 -9.853 -0.063 1.00 0.00 H new ATOM 0 HG SER A 26 -15.023 -10.160 1.999 1.00 0.00 H new ATOM 324 N GLU A 27 -13.999 -6.458 2.270 1.00 0.00 N ATOM 325 CA GLU A 27 -14.556 -5.371 3.066 1.00 0.00 C ATOM 326 C GLU A 27 -14.026 -4.021 2.590 1.00 0.00 C ATOM 327 O GLU A 27 -14.797 -3.103 2.309 1.00 0.00 O ATOM 328 CB GLU A 27 -14.223 -5.569 4.546 1.00 0.00 C ATOM 329 CG GLU A 27 -15.236 -6.424 5.289 1.00 0.00 C ATOM 330 CD GLU A 27 -15.036 -6.392 6.791 1.00 0.00 C ATOM 331 OE1 GLU A 27 -14.888 -5.282 7.346 1.00 0.00 O ATOM 332 OE2 GLU A 27 -15.027 -7.475 7.413 1.00 0.00 O ATOM 0 H GLU A 27 -13.409 -7.105 2.794 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.639 -5.382 2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.239 -6.031 4.630 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.159 -4.594 5.029 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -16.242 -6.077 5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -15.164 -7.454 4.938 1.00 0.00 H new ATOM 339 N ILE A 28 -12.705 -3.909 2.502 1.00 0.00 N ATOM 340 CA ILE A 28 -12.071 -2.673 2.059 1.00 0.00 C ATOM 341 C ILE A 28 -12.680 -2.182 0.750 1.00 0.00 C ATOM 342 O ILE A 28 -12.992 -1.000 0.604 1.00 0.00 O ATOM 343 CB ILE A 28 -10.554 -2.855 1.871 1.00 0.00 C ATOM 344 CG1 ILE A 28 -9.872 -3.067 3.224 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.961 -1.650 1.156 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.516 -3.730 3.120 1.00 0.00 C ATOM 0 H ILE A 28 -12.053 -4.659 2.732 1.00 0.00 H new ATOM 0 HA ILE A 28 -12.245 -1.931 2.838 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.382 -3.739 1.257 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.759 -2.103 3.720 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.518 -3.677 3.856 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.888 -1.793 1.030 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.429 -1.540 0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.140 -0.752 1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.092 -3.849 4.117 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.624 -4.709 2.653 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.854 -3.111 2.515 1.00 0.00 H new ATOM 358 N VAL A 29 -12.847 -3.097 -0.199 1.00 0.00 N ATOM 359 CA VAL A 29 -13.421 -2.758 -1.496 1.00 0.00 C ATOM 360 C VAL A 29 -14.934 -2.598 -1.402 1.00 0.00 C ATOM 361 O VAL A 29 -15.587 -2.208 -2.369 1.00 0.00 O ATOM 362 CB VAL A 29 -13.093 -3.829 -2.552 1.00 0.00 C ATOM 363 CG1 VAL A 29 -11.589 -3.950 -2.741 1.00 0.00 C ATOM 364 CG2 VAL A 29 -13.699 -5.168 -2.159 1.00 0.00 C ATOM 0 H VAL A 29 -12.593 -4.079 -0.094 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.977 -1.810 -1.801 1.00 0.00 H new ATOM 0 HB VAL A 29 -13.531 -3.523 -3.502 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -11.377 -4.712 -3.491 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -11.186 -2.993 -3.072 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -11.125 -4.232 -1.796 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.457 -5.913 -2.917 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -13.293 -5.483 -1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -14.782 -5.068 -2.081 1.00 0.00 H new ATOM 374 N GLN A 30 -15.484 -2.903 -0.231 1.00 0.00 N ATOM 375 CA GLN A 30 -16.922 -2.794 -0.012 1.00 0.00 C ATOM 376 C GLN A 30 -17.350 -1.332 0.075 1.00 0.00 C ATOM 377 O GLN A 30 -18.150 -0.861 -0.732 1.00 0.00 O ATOM 378 CB GLN A 30 -17.321 -3.531 1.268 1.00 0.00 C ATOM 379 CG GLN A 30 -18.805 -3.851 1.348 1.00 0.00 C ATOM 380 CD GLN A 30 -19.166 -4.639 2.592 1.00 0.00 C ATOM 381 OE1 GLN A 30 -19.043 -4.143 3.712 1.00 0.00 O ATOM 382 NE2 GLN A 30 -19.615 -5.874 2.401 1.00 0.00 N ATOM 0 H GLN A 30 -14.957 -3.227 0.580 1.00 0.00 H new ATOM 0 HA GLN A 30 -17.429 -3.253 -0.861 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -16.753 -4.459 1.335 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -17.042 -2.924 2.129 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -19.374 -2.922 1.333 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -19.098 -4.419 0.465 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -19.701 -6.245 1.455 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -19.874 -6.452 3.201 1.00 0.00 H new ATOM 391 N ASN A 31 -16.811 -0.620 1.059 1.00 0.00 N ATOM 392 CA ASN A 31 -17.138 0.788 1.251 1.00 0.00 C ATOM 393 C ASN A 31 -16.739 1.611 0.030 1.00 0.00 C ATOM 394 O ASN A 31 -17.516 2.429 -0.461 1.00 0.00 O ATOM 395 CB ASN A 31 -16.435 1.331 2.497 1.00 0.00 C ATOM 396 CG ASN A 31 -16.901 0.646 3.768 1.00 0.00 C ATOM 397 OD1 ASN A 31 -16.194 -0.190 4.330 1.00 0.00 O ATOM 398 ND2 ASN A 31 -18.096 0.999 4.226 1.00 0.00 N ATOM 0 H ASN A 31 -16.146 -0.995 1.736 1.00 0.00 H new ATOM 0 HA ASN A 31 -18.217 0.869 1.385 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -15.358 1.199 2.390 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -16.618 2.402 2.577 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -18.462 0.572 5.077 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -18.648 1.697 3.727 1.00 0.00 H new ATOM 405 N GLY A 32 -15.521 1.387 -0.456 1.00 0.00 N ATOM 406 CA GLY A 32 -15.041 2.114 -1.616 1.00 0.00 C ATOM 407 C GLY A 32 -13.634 2.647 -1.425 1.00 0.00 C ATOM 408 O GLY A 32 -13.414 3.858 -1.442 1.00 0.00 O ATOM 0 H GLY A 32 -14.859 0.715 -0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.063 1.458 -2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -15.715 2.944 -1.825 1.00 0.00 H new ATOM 412 N ARG A 33 -12.680 1.740 -1.240 1.00 0.00 N ATOM 413 CA ARG A 33 -11.288 2.125 -1.041 1.00 0.00 C ATOM 414 C ARG A 33 -10.365 1.315 -1.947 1.00 0.00 C ATOM 415 O ARG A 33 -10.740 0.251 -2.441 1.00 0.00 O ATOM 416 CB ARG A 33 -10.886 1.929 0.421 1.00 0.00 C ATOM 417 CG ARG A 33 -11.397 3.022 1.346 1.00 0.00 C ATOM 418 CD ARG A 33 -10.749 2.939 2.719 1.00 0.00 C ATOM 419 NE ARG A 33 -11.233 1.793 3.484 1.00 0.00 N ATOM 420 CZ ARG A 33 -12.420 1.755 4.078 1.00 0.00 C ATOM 421 NH1 ARG A 33 -13.240 2.794 3.996 1.00 0.00 N ATOM 422 NH2 ARG A 33 -12.790 0.677 4.757 1.00 0.00 N ATOM 0 H ARG A 33 -12.846 0.734 -1.224 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.189 3.179 -1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.263 0.967 0.767 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.799 1.888 0.487 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.193 3.998 0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.479 2.938 1.448 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.667 2.868 2.606 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.952 3.856 3.272 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.626 0.977 3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.960 3.625 3.476 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -14.151 2.762 4.453 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.162 -0.124 4.823 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.702 0.649 5.213 1.00 0.00 H new ATOM 436 N LEU A 34 -9.157 1.825 -2.160 1.00 0.00 N ATOM 437 CA LEU A 34 -8.180 1.149 -3.007 1.00 0.00 C ATOM 438 C LEU A 34 -7.104 0.473 -2.163 1.00 0.00 C ATOM 439 O LEU A 34 -6.686 1.002 -1.133 1.00 0.00 O ATOM 440 CB LEU A 34 -7.536 2.147 -3.972 1.00 0.00 C ATOM 441 CG LEU A 34 -7.098 1.584 -5.325 1.00 0.00 C ATOM 442 CD1 LEU A 34 -8.295 1.427 -6.250 1.00 0.00 C ATOM 443 CD2 LEU A 34 -6.045 2.481 -5.959 1.00 0.00 C ATOM 0 H LEU A 34 -8.831 2.704 -1.758 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.701 0.382 -3.581 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.242 2.958 -4.150 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.665 2.584 -3.484 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.659 0.600 -5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.964 1.025 -7.208 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.016 0.745 -5.800 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.764 2.398 -6.406 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.745 2.066 -6.921 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.458 3.479 -6.108 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.177 2.542 -5.303 1.00 0.00 H new ATOM 455 N ILE A 35 -6.660 -0.698 -2.608 1.00 0.00 N ATOM 456 CA ILE A 35 -5.631 -1.444 -1.896 1.00 0.00 C ATOM 457 C ILE A 35 -4.236 -0.979 -2.300 1.00 0.00 C ATOM 458 O ILE A 35 -3.787 -1.227 -3.419 1.00 0.00 O ATOM 459 CB ILE A 35 -5.751 -2.958 -2.157 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.141 -3.457 -1.758 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.672 -3.713 -1.396 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.531 -3.093 -0.343 1.00 0.00 C ATOM 0 H ILE A 35 -6.997 -1.150 -3.458 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.781 -1.254 -0.833 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.612 -3.141 -3.222 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.878 -3.044 -2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.174 -4.541 -1.868 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.770 -4.781 -1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.690 -3.373 -1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.782 -3.527 -0.328 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.528 -3.479 -0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.816 -3.529 0.355 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.531 -2.009 -0.233 1.00 0.00 H new ATOM 474 N VAL A 36 -3.553 -0.305 -1.379 1.00 0.00 N ATOM 475 CA VAL A 36 -2.207 0.192 -1.638 1.00 0.00 C ATOM 476 C VAL A 36 -1.161 -0.661 -0.930 1.00 0.00 C ATOM 477 O VAL A 36 -1.463 -1.354 0.042 1.00 0.00 O ATOM 478 CB VAL A 36 -2.053 1.656 -1.183 1.00 0.00 C ATOM 479 CG1 VAL A 36 -2.992 2.560 -1.967 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.306 1.778 0.312 1.00 0.00 C ATOM 0 H VAL A 36 -3.910 -0.091 -0.448 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.050 0.135 -2.715 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.030 1.975 -1.382 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.869 3.590 -1.632 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.758 2.494 -3.030 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.022 2.245 -1.802 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.193 2.819 0.616 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.318 1.441 0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.589 1.162 0.854 1.00 0.00 H new ATOM 490 N SER A 37 0.072 -0.606 -1.424 1.00 0.00 N ATOM 491 CA SER A 37 1.164 -1.377 -0.841 1.00 0.00 C ATOM 492 C SER A 37 2.409 -0.512 -0.670 1.00 0.00 C ATOM 493 O SER A 37 2.757 0.278 -1.548 1.00 0.00 O ATOM 494 CB SER A 37 1.487 -2.588 -1.719 1.00 0.00 C ATOM 495 OG SER A 37 0.332 -3.375 -1.948 1.00 0.00 O ATOM 0 H SER A 37 0.340 -0.036 -2.226 1.00 0.00 H new ATOM 0 HA SER A 37 0.846 -1.724 0.142 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.896 -2.251 -2.672 1.00 0.00 H new ATOM 0 HB3 SER A 37 2.255 -3.195 -1.239 1.00 0.00 H new ATOM 0 HG SER A 37 0.565 -4.141 -2.513 1.00 0.00 H new ATOM 501 N THR A 38 3.077 -0.666 0.470 1.00 0.00 N ATOM 502 CA THR A 38 4.282 0.101 0.758 1.00 0.00 C ATOM 503 C THR A 38 5.535 -0.683 0.387 1.00 0.00 C ATOM 504 O THR A 38 5.492 -1.904 0.236 1.00 0.00 O ATOM 505 CB THR A 38 4.357 0.490 2.247 1.00 0.00 C ATOM 506 OG1 THR A 38 4.135 -0.663 3.067 1.00 0.00 O ATOM 507 CG2 THR A 38 3.327 1.560 2.579 1.00 0.00 C ATOM 0 H THR A 38 2.803 -1.315 1.208 1.00 0.00 H new ATOM 0 HA THR A 38 4.231 1.007 0.154 1.00 0.00 H new ATOM 0 HB THR A 38 5.351 0.890 2.445 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.748 -0.644 3.832 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.399 1.819 3.635 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.516 2.447 1.975 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.327 1.182 2.365 1.00 0.00 H new ATOM 515 N GLU A 39 6.650 0.026 0.241 1.00 0.00 N ATOM 516 CA GLU A 39 7.916 -0.606 -0.114 1.00 0.00 C ATOM 517 C GLU A 39 8.479 -1.394 1.065 1.00 0.00 C ATOM 518 O GLU A 39 8.939 -2.526 0.908 1.00 0.00 O ATOM 519 CB GLU A 39 8.928 0.448 -0.567 1.00 0.00 C ATOM 520 CG GLU A 39 9.162 1.547 0.455 1.00 0.00 C ATOM 521 CD GLU A 39 10.104 2.622 -0.050 1.00 0.00 C ATOM 522 OE1 GLU A 39 9.942 3.057 -1.209 1.00 0.00 O ATOM 523 OE2 GLU A 39 11.003 3.030 0.716 1.00 0.00 O ATOM 0 H GLU A 39 6.703 1.037 0.363 1.00 0.00 H new ATOM 0 HA GLU A 39 7.730 -1.297 -0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.877 -0.042 -0.785 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.580 0.897 -1.497 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.207 2.001 0.720 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.571 1.110 1.366 1.00 0.00 H new ATOM 530 N CYS A 40 8.441 -0.788 2.247 1.00 0.00 N ATOM 531 CA CYS A 40 8.949 -1.430 3.453 1.00 0.00 C ATOM 532 C CYS A 40 8.580 -2.911 3.477 1.00 0.00 C ATOM 533 O CYS A 40 9.363 -3.749 3.921 1.00 0.00 O ATOM 534 CB CYS A 40 8.394 -0.735 4.698 1.00 0.00 C ATOM 535 SG CYS A 40 6.588 -0.878 4.887 1.00 0.00 S ATOM 0 H CYS A 40 8.063 0.148 2.395 1.00 0.00 H new ATOM 0 HA CYS A 40 10.036 -1.344 3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.875 -1.156 5.581 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.662 0.321 4.662 1.00 0.00 H new ATOM 540 N GLY A 41 7.381 -3.224 2.995 1.00 0.00 N ATOM 541 CA GLY A 41 6.930 -4.603 2.970 1.00 0.00 C ATOM 542 C GLY A 41 5.645 -4.807 3.748 1.00 0.00 C ATOM 543 O GLY A 41 5.454 -5.842 4.387 1.00 0.00 O ATOM 0 H GLY A 41 6.715 -2.548 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.778 -4.914 1.936 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.708 -5.244 3.385 1.00 0.00 H new ATOM 547 N HIS A 42 4.761 -3.816 3.697 1.00 0.00 N ATOM 548 CA HIS A 42 3.487 -3.890 4.404 1.00 0.00 C ATOM 549 C HIS A 42 2.330 -3.525 3.479 1.00 0.00 C ATOM 550 O HIS A 42 2.541 -3.065 2.356 1.00 0.00 O ATOM 551 CB HIS A 42 3.498 -2.960 5.618 1.00 0.00 C ATOM 552 CG HIS A 42 4.300 -3.487 6.768 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.327 -2.779 7.355 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.220 -4.658 7.441 1.00 0.00 C ATOM 555 CE1 HIS A 42 5.845 -3.493 8.339 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.191 -4.638 8.411 1.00 0.00 N ATOM 0 H HIS A 42 4.903 -2.952 3.174 1.00 0.00 H new ATOM 0 HA HIS A 42 3.348 -4.916 4.744 1.00 0.00 H new ATOM 0 HB2 HIS A 42 3.899 -1.991 5.320 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.472 -2.793 5.947 1.00 0.00 H new ATOM 0 HD2 HIS A 42 3.522 -5.460 7.250 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.664 -3.192 8.976 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.377 -5.386 9.079 1.00 0.00 H new ATOM 564 N VAL A 43 1.107 -3.733 3.957 1.00 0.00 N ATOM 565 CA VAL A 43 -0.083 -3.425 3.173 1.00 0.00 C ATOM 566 C VAL A 43 -0.962 -2.404 3.887 1.00 0.00 C ATOM 567 O VAL A 43 -0.998 -2.352 5.116 1.00 0.00 O ATOM 568 CB VAL A 43 -0.912 -4.692 2.891 1.00 0.00 C ATOM 569 CG1 VAL A 43 -2.212 -4.334 2.186 1.00 0.00 C ATOM 570 CG2 VAL A 43 -0.105 -5.684 2.068 1.00 0.00 C ATOM 0 H VAL A 43 0.915 -4.114 4.884 1.00 0.00 H new ATOM 0 HA VAL A 43 0.260 -3.006 2.227 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.161 -5.162 3.843 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.784 -5.242 1.995 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.795 -3.663 2.817 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.989 -3.840 1.240 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.706 -6.573 1.878 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.176 -5.226 1.119 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.795 -5.964 2.616 1.00 0.00 H new ATOM 580 N PHE A 44 -1.670 -1.594 3.107 1.00 0.00 N ATOM 581 CA PHE A 44 -2.550 -0.573 3.664 1.00 0.00 C ATOM 582 C PHE A 44 -3.675 -0.234 2.691 1.00 0.00 C ATOM 583 O PHE A 44 -3.759 -0.800 1.600 1.00 0.00 O ATOM 584 CB PHE A 44 -1.753 0.689 4.000 1.00 0.00 C ATOM 585 CG PHE A 44 -0.603 0.441 4.934 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.816 0.312 6.297 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.691 0.338 4.450 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.240 0.084 7.159 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.751 0.110 5.307 1.00 0.00 C ATOM 590 CZ PHE A 44 1.525 -0.018 6.663 1.00 0.00 C ATOM 0 H PHE A 44 -1.652 -1.625 2.088 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.992 -0.969 4.578 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.373 1.126 3.076 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.422 1.423 4.448 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.819 0.391 6.690 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.874 0.437 3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.061 -0.014 8.219 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.755 0.032 4.916 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.351 -0.198 7.335 1.00 0.00 H new ATOM 600 N CYS A 45 -4.538 0.693 3.093 1.00 0.00 N ATOM 601 CA CYS A 45 -5.658 1.109 2.258 1.00 0.00 C ATOM 602 C CYS A 45 -5.467 2.539 1.763 1.00 0.00 C ATOM 603 O CYS A 45 -4.712 3.315 2.350 1.00 0.00 O ATOM 604 CB CYS A 45 -6.970 0.998 3.038 1.00 0.00 C ATOM 605 SG CYS A 45 -7.198 -0.596 3.888 1.00 0.00 S ATOM 0 H CYS A 45 -4.483 1.171 3.993 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.699 0.447 1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -7.011 1.800 3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.802 1.154 2.352 1.00 0.00 H new ATOM 610 N SER A 46 -6.156 2.881 0.679 1.00 0.00 N ATOM 611 CA SER A 46 -6.060 4.217 0.102 1.00 0.00 C ATOM 612 C SER A 46 -6.214 5.287 1.179 1.00 0.00 C ATOM 613 O SER A 46 -5.372 6.174 1.311 1.00 0.00 O ATOM 614 CB SER A 46 -7.126 4.407 -0.978 1.00 0.00 C ATOM 615 OG SER A 46 -7.219 5.766 -1.370 1.00 0.00 O ATOM 0 H SER A 46 -6.787 2.252 0.183 1.00 0.00 H new ATOM 0 HA SER A 46 -5.073 4.321 -0.349 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.884 3.791 -1.844 1.00 0.00 H new ATOM 0 HB3 SER A 46 -8.092 4.066 -0.604 1.00 0.00 H new ATOM 0 HG SER A 46 -7.906 5.860 -2.062 1.00 0.00 H new ATOM 621 N GLN A 47 -7.296 5.194 1.946 1.00 0.00 N ATOM 622 CA GLN A 47 -7.562 6.153 3.011 1.00 0.00 C ATOM 623 C GLN A 47 -6.606 5.945 4.181 1.00 0.00 C ATOM 624 O GLN A 47 -5.841 6.841 4.538 1.00 0.00 O ATOM 625 CB GLN A 47 -9.009 6.027 3.490 1.00 0.00 C ATOM 626 CG GLN A 47 -10.035 6.397 2.431 1.00 0.00 C ATOM 627 CD GLN A 47 -10.369 7.876 2.433 1.00 0.00 C ATOM 628 OE1 GLN A 47 -9.997 8.610 1.517 1.00 0.00 O ATOM 629 NE2 GLN A 47 -11.076 8.321 3.465 1.00 0.00 N ATOM 0 H GLN A 47 -8.002 4.464 1.849 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.406 7.155 2.611 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.188 5.002 3.814 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.152 6.666 4.361 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.655 6.116 1.449 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.946 5.822 2.597 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.363 7.677 4.202 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.332 9.307 3.521 1.00 0.00 H new ATOM 638 N CYS A 48 -6.657 4.758 4.776 1.00 0.00 N ATOM 639 CA CYS A 48 -5.797 4.432 5.907 1.00 0.00 C ATOM 640 C CYS A 48 -4.412 5.050 5.734 1.00 0.00 C ATOM 641 O CYS A 48 -4.043 5.984 6.447 1.00 0.00 O ATOM 642 CB CYS A 48 -5.675 2.915 6.061 1.00 0.00 C ATOM 643 SG CYS A 48 -7.261 2.067 6.349 1.00 0.00 S ATOM 0 H CYS A 48 -7.285 4.006 4.493 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.250 4.847 6.807 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.214 2.505 5.162 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.003 2.698 6.891 1.00 0.00 H new ATOM 648 N LEU A 49 -3.650 4.522 4.783 1.00 0.00 N ATOM 649 CA LEU A 49 -2.306 5.021 4.514 1.00 0.00 C ATOM 650 C LEU A 49 -2.306 6.540 4.380 1.00 0.00 C ATOM 651 O LEU A 49 -1.696 7.244 5.185 1.00 0.00 O ATOM 652 CB LEU A 49 -1.749 4.385 3.239 1.00 0.00 C ATOM 653 CG LEU A 49 -0.241 4.515 3.027 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.517 3.716 4.075 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.142 4.060 1.626 1.00 0.00 C ATOM 0 H LEU A 49 -3.940 3.748 4.185 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.669 4.749 5.356 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.005 3.325 3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.256 4.831 2.383 1.00 0.00 H new ATOM 0 HG LEU A 49 0.032 5.565 3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.589 3.821 3.908 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.267 4.089 5.068 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.240 2.664 4.002 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.219 4.160 1.493 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.146 3.017 1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.373 4.677 0.890 1.00 0.00 H new ATOM 667 N ARG A 50 -2.994 7.039 3.359 1.00 0.00 N ATOM 668 CA ARG A 50 -3.074 8.475 3.120 1.00 0.00 C ATOM 669 C ARG A 50 -3.089 9.245 4.437 1.00 0.00 C ATOM 670 O ARG A 50 -2.411 10.263 4.579 1.00 0.00 O ATOM 671 CB ARG A 50 -4.327 8.809 2.308 1.00 0.00 C ATOM 672 CG ARG A 50 -4.106 8.771 0.804 1.00 0.00 C ATOM 673 CD ARG A 50 -5.365 9.164 0.046 1.00 0.00 C ATOM 674 NE ARG A 50 -5.118 9.307 -1.386 1.00 0.00 N ATOM 675 CZ ARG A 50 -4.510 10.357 -1.926 1.00 0.00 C ATOM 676 NH1 ARG A 50 -4.088 11.351 -1.157 1.00 0.00 N ATOM 677 NH2 ARG A 50 -4.323 10.414 -3.239 1.00 0.00 N ATOM 0 H ARG A 50 -3.504 6.470 2.684 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.192 8.774 2.554 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.117 8.105 2.569 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.679 9.801 2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.293 9.447 0.537 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.798 7.769 0.506 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.136 8.410 0.208 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.749 10.103 0.443 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.430 8.559 -2.006 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.230 11.311 -0.148 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.621 12.156 -1.575 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.646 9.651 -3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.856 11.221 -3.653 1.00 0.00 H new ATOM 691 N ASP A 51 -3.865 8.753 5.396 1.00 0.00 N ATOM 692 CA ASP A 51 -3.967 9.394 6.702 1.00 0.00 C ATOM 693 C ASP A 51 -2.628 9.356 7.432 1.00 0.00 C ATOM 694 O ASP A 51 -2.189 10.358 7.996 1.00 0.00 O ATOM 695 CB ASP A 51 -5.043 8.710 7.547 1.00 0.00 C ATOM 696 CG ASP A 51 -5.192 9.342 8.916 1.00 0.00 C ATOM 697 OD1 ASP A 51 -5.931 10.342 9.031 1.00 0.00 O ATOM 698 OD2 ASP A 51 -4.569 8.838 9.874 1.00 0.00 O ATOM 0 H ASP A 51 -4.433 7.912 5.294 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.246 10.436 6.547 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.997 8.757 7.022 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.794 7.655 7.662 1.00 0.00 H new ATOM 703 N SER A 52 -1.985 8.193 7.418 1.00 0.00 N ATOM 704 CA SER A 52 -0.699 8.023 8.083 1.00 0.00 C ATOM 705 C SER A 52 0.387 8.834 7.382 1.00 0.00 C ATOM 706 O SER A 52 1.157 9.549 8.024 1.00 0.00 O ATOM 707 CB SER A 52 -0.308 6.544 8.113 1.00 0.00 C ATOM 708 OG SER A 52 0.951 6.362 8.739 1.00 0.00 O ATOM 0 H SER A 52 -2.334 7.355 6.953 1.00 0.00 H new ATOM 0 HA SER A 52 -0.796 8.387 9.106 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.069 5.974 8.647 1.00 0.00 H new ATOM 0 HB3 SER A 52 -0.272 6.153 7.096 1.00 0.00 H new ATOM 0 HG SER A 52 1.661 6.413 8.066 1.00 0.00 H new ATOM 714 N LEU A 53 0.443 8.716 6.060 1.00 0.00 N ATOM 715 CA LEU A 53 1.434 9.437 5.269 1.00 0.00 C ATOM 716 C LEU A 53 1.542 10.889 5.723 1.00 0.00 C ATOM 717 O LEU A 53 2.627 11.370 6.051 1.00 0.00 O ATOM 718 CB LEU A 53 1.069 9.382 3.784 1.00 0.00 C ATOM 719 CG LEU A 53 2.244 9.359 2.805 1.00 0.00 C ATOM 720 CD1 LEU A 53 2.987 8.035 2.893 1.00 0.00 C ATOM 721 CD2 LEU A 53 1.758 9.607 1.384 1.00 0.00 C ATOM 0 H LEU A 53 -0.186 8.128 5.513 1.00 0.00 H new ATOM 0 HA LEU A 53 2.401 8.956 5.418 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.461 8.494 3.612 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.445 10.245 3.551 1.00 0.00 H new ATOM 0 HG LEU A 53 2.934 10.157 3.077 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.819 8.037 2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.368 7.898 3.905 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.307 7.219 2.648 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.607 9.587 0.701 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.047 8.831 1.102 1.00 0.00 H new ATOM 0 HD23 LEU A 53 1.272 10.581 1.331 1.00 0.00 H new ATOM 733 N LYS A 54 0.409 11.583 5.743 1.00 0.00 N ATOM 734 CA LYS A 54 0.373 12.980 6.161 1.00 0.00 C ATOM 735 C LYS A 54 0.811 13.124 7.615 1.00 0.00 C ATOM 736 O LYS A 54 1.483 14.088 7.978 1.00 0.00 O ATOM 737 CB LYS A 54 -1.035 13.551 5.982 1.00 0.00 C ATOM 738 CG LYS A 54 -2.090 12.841 6.812 1.00 0.00 C ATOM 739 CD LYS A 54 -3.401 13.609 6.824 1.00 0.00 C ATOM 740 CE LYS A 54 -4.277 13.237 5.638 1.00 0.00 C ATOM 741 NZ LYS A 54 -4.013 14.108 4.459 1.00 0.00 N ATOM 0 H LYS A 54 -0.498 11.200 5.474 1.00 0.00 H new ATOM 0 HA LYS A 54 1.067 13.539 5.534 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.026 14.608 6.249 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.311 13.490 4.929 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.257 11.841 6.412 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.729 12.719 7.833 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.936 13.403 7.751 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.197 14.680 6.805 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.099 12.196 5.368 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.326 13.318 5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.889 14.598 4.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.285 14.810 4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.680 13.525 3.664 1.00 0.00 H new ATOM 755 N ASN A 55 0.425 12.158 8.443 1.00 0.00 N ATOM 756 CA ASN A 55 0.778 12.178 9.857 1.00 0.00 C ATOM 757 C ASN A 55 2.293 12.199 10.039 1.00 0.00 C ATOM 758 O ASN A 55 2.824 12.992 10.816 1.00 0.00 O ATOM 759 CB ASN A 55 0.185 10.961 10.570 1.00 0.00 C ATOM 760 CG ASN A 55 -1.201 11.233 11.122 1.00 0.00 C ATOM 761 OD1 ASN A 55 -2.046 11.820 10.447 1.00 0.00 O ATOM 762 ND2 ASN A 55 -1.439 10.807 12.357 1.00 0.00 N ATOM 0 H ASN A 55 -0.132 11.352 8.159 1.00 0.00 H new ATOM 0 HA ASN A 55 0.364 13.086 10.296 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.138 10.123 9.875 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.845 10.663 11.384 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.353 10.962 12.783 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.708 10.325 12.880 1.00 0.00 H new ATOM 769 N ALA A 56 2.982 11.322 9.317 1.00 0.00 N ATOM 770 CA ALA A 56 4.436 11.241 9.396 1.00 0.00 C ATOM 771 C ALA A 56 5.019 10.600 8.141 1.00 0.00 C ATOM 772 O ALA A 56 4.348 9.828 7.458 1.00 0.00 O ATOM 773 CB ALA A 56 4.854 10.461 10.633 1.00 0.00 C ATOM 0 H ALA A 56 2.557 10.657 8.670 1.00 0.00 H new ATOM 0 HA ALA A 56 4.829 12.255 9.470 1.00 0.00 H new ATOM 0 HB1 ALA A 56 5.942 10.408 10.680 1.00 0.00 H new ATOM 0 HB2 ALA A 56 4.477 10.963 11.524 1.00 0.00 H new ATOM 0 HB3 ALA A 56 4.444 9.452 10.583 1.00 0.00 H new ATOM 779 N ASN A 57 6.273 10.927 7.844 1.00 0.00 N ATOM 780 CA ASN A 57 6.946 10.383 6.670 1.00 0.00 C ATOM 781 C ASN A 57 7.545 9.013 6.972 1.00 0.00 C ATOM 782 O ASN A 57 8.652 8.696 6.536 1.00 0.00 O ATOM 783 CB ASN A 57 8.044 11.339 6.198 1.00 0.00 C ATOM 784 CG ASN A 57 7.489 12.670 5.729 1.00 0.00 C ATOM 785 OD1 ASN A 57 6.277 12.889 5.742 1.00 0.00 O ATOM 786 ND2 ASN A 57 8.375 13.566 5.311 1.00 0.00 N ATOM 0 H ASN A 57 6.843 11.565 8.399 1.00 0.00 H new ATOM 0 HA ASN A 57 6.206 10.269 5.878 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.749 11.509 7.012 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.602 10.874 5.385 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.061 14.479 4.983 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.370 13.341 5.318 1.00 0.00 H new ATOM 793 N THR A 58 6.805 8.202 7.723 1.00 0.00 N ATOM 794 CA THR A 58 7.263 6.866 8.084 1.00 0.00 C ATOM 795 C THR A 58 6.094 5.892 8.178 1.00 0.00 C ATOM 796 O THR A 58 4.943 6.300 8.337 1.00 0.00 O ATOM 797 CB THR A 58 8.018 6.875 9.426 1.00 0.00 C ATOM 798 OG1 THR A 58 7.273 7.611 10.403 1.00 0.00 O ATOM 799 CG2 THR A 58 9.400 7.490 9.266 1.00 0.00 C ATOM 0 H THR A 58 5.887 8.447 8.093 1.00 0.00 H new ATOM 0 HA THR A 58 7.942 6.540 7.296 1.00 0.00 H new ATOM 0 HB THR A 58 8.133 5.844 9.759 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.759 7.610 11.254 1.00 0.00 H new ATOM 0 HG21 THR A 58 9.914 7.485 10.227 1.00 0.00 H new ATOM 0 HG22 THR A 58 9.975 6.910 8.544 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.303 8.516 8.912 1.00 0.00 H new ATOM 807 N CYS A 59 6.396 4.601 8.080 1.00 0.00 N ATOM 808 CA CYS A 59 5.371 3.568 8.154 1.00 0.00 C ATOM 809 C CYS A 59 4.836 3.433 9.577 1.00 0.00 C ATOM 810 O CYS A 59 5.591 3.397 10.550 1.00 0.00 O ATOM 811 CB CYS A 59 5.934 2.227 7.680 1.00 0.00 C ATOM 812 SG CYS A 59 4.708 0.879 7.636 1.00 0.00 S ATOM 0 H CYS A 59 7.343 4.246 7.949 1.00 0.00 H new ATOM 0 HA CYS A 59 4.548 3.860 7.502 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.355 2.354 6.682 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.754 1.937 8.337 1.00 0.00 H new ATOM 817 N PRO A 60 3.503 3.355 9.704 1.00 0.00 N ATOM 818 CA PRO A 60 2.838 3.222 11.003 1.00 0.00 C ATOM 819 C PRO A 60 3.075 1.857 11.639 1.00 0.00 C ATOM 820 O PRO A 60 2.527 1.549 12.698 1.00 0.00 O ATOM 821 CB PRO A 60 1.356 3.403 10.663 1.00 0.00 C ATOM 822 CG PRO A 60 1.244 2.998 9.234 1.00 0.00 C ATOM 823 CD PRO A 60 2.543 3.391 8.588 1.00 0.00 C ATOM 0 HA PRO A 60 3.214 3.943 11.729 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.725 2.784 11.301 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.040 4.436 10.808 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.073 1.925 9.145 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.403 3.496 8.752 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.823 2.698 7.794 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.485 4.383 8.140 1.00 0.00 H new ATOM 831 N THR A 61 3.897 1.040 10.987 1.00 0.00 N ATOM 832 CA THR A 61 4.207 -0.293 11.488 1.00 0.00 C ATOM 833 C THR A 61 5.691 -0.428 11.808 1.00 0.00 C ATOM 834 O THR A 61 6.079 -0.529 12.972 1.00 0.00 O ATOM 835 CB THR A 61 3.811 -1.381 10.473 1.00 0.00 C ATOM 836 OG1 THR A 61 2.422 -1.262 10.145 1.00 0.00 O ATOM 837 CG2 THR A 61 4.088 -2.769 11.031 1.00 0.00 C ATOM 0 H THR A 61 4.360 1.279 10.110 1.00 0.00 H new ATOM 0 HA THR A 61 3.627 -0.430 12.401 1.00 0.00 H new ATOM 0 HB THR A 61 4.410 -1.243 9.573 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.178 -1.956 9.498 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.800 -3.521 10.296 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.151 -2.867 11.253 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.512 -2.916 11.945 1.00 0.00 H new ATOM 845 N CYS A 62 6.518 -0.430 10.768 1.00 0.00 N ATOM 846 CA CYS A 62 7.961 -0.553 10.938 1.00 0.00 C ATOM 847 C CYS A 62 8.600 0.813 11.165 1.00 0.00 C ATOM 848 O CYS A 62 9.668 0.918 11.770 1.00 0.00 O ATOM 849 CB CYS A 62 8.584 -1.222 9.711 1.00 0.00 C ATOM 850 SG CYS A 62 8.080 -0.484 8.124 1.00 0.00 S ATOM 0 H CYS A 62 6.213 -0.348 9.798 1.00 0.00 H new ATOM 0 HA CYS A 62 8.147 -1.172 11.816 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.670 -1.171 9.795 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.314 -2.278 9.710 1.00 0.00 H new ATOM 855 N ARG A 63 7.940 1.858 10.677 1.00 0.00 N ATOM 856 CA ARG A 63 8.444 3.218 10.826 1.00 0.00 C ATOM 857 C ARG A 63 9.773 3.389 10.096 1.00 0.00 C ATOM 858 O ARG A 63 10.709 3.992 10.621 1.00 0.00 O ATOM 859 CB ARG A 63 8.616 3.561 12.307 1.00 0.00 C ATOM 860 CG ARG A 63 7.313 3.551 13.090 1.00 0.00 C ATOM 861 CD ARG A 63 6.649 4.919 13.084 1.00 0.00 C ATOM 862 NE ARG A 63 5.461 4.955 13.934 1.00 0.00 N ATOM 863 CZ ARG A 63 5.507 5.075 15.256 1.00 0.00 C ATOM 864 NH1 ARG A 63 6.675 5.171 15.876 1.00 0.00 N ATOM 865 NH2 ARG A 63 4.382 5.099 15.960 1.00 0.00 N ATOM 0 H ARG A 63 7.055 1.789 10.175 1.00 0.00 H new ATOM 0 HA ARG A 63 7.716 3.899 10.384 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.307 2.849 12.758 1.00 0.00 H new ATOM 0 HB3 ARG A 63 9.074 4.547 12.392 1.00 0.00 H new ATOM 0 HG2 ARG A 63 6.635 2.814 12.660 1.00 0.00 H new ATOM 0 HG3 ARG A 63 7.507 3.244 14.118 1.00 0.00 H new ATOM 0 HD2 ARG A 63 7.362 5.669 13.426 1.00 0.00 H new ATOM 0 HD3 ARG A 63 6.373 5.183 12.063 1.00 0.00 H new ATOM 0 HE ARG A 63 4.547 4.884 13.488 1.00 0.00 H new ATOM 0 HH11 ARG A 63 7.541 5.153 15.338 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.707 5.263 16.891 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.482 5.025 15.486 1.00 0.00 H new ATOM 0 HH22 ARG A 63 4.418 5.191 16.975 1.00 0.00 H new ATOM 879 N LYS A 64 9.848 2.853 8.883 1.00 0.00 N ATOM 880 CA LYS A 64 11.061 2.946 8.079 1.00 0.00 C ATOM 881 C LYS A 64 11.003 4.149 7.144 1.00 0.00 C ATOM 882 O LYS A 64 9.925 4.572 6.725 1.00 0.00 O ATOM 883 CB LYS A 64 11.258 1.664 7.266 1.00 0.00 C ATOM 884 CG LYS A 64 12.683 1.465 6.779 1.00 0.00 C ATOM 885 CD LYS A 64 12.891 0.068 6.220 1.00 0.00 C ATOM 886 CE LYS A 64 13.174 -0.938 7.325 1.00 0.00 C ATOM 887 NZ LYS A 64 12.939 -2.338 6.874 1.00 0.00 N ATOM 0 H LYS A 64 9.083 2.349 8.435 1.00 0.00 H new ATOM 0 HA LYS A 64 11.906 3.074 8.755 1.00 0.00 H new ATOM 0 HB2 LYS A 64 10.969 0.809 7.877 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.588 1.683 6.406 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.912 2.203 6.011 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.377 1.636 7.602 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.004 -0.239 5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.721 0.077 5.514 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.207 -0.832 7.657 1.00 0.00 H new ATOM 0 HE3 LYS A 64 12.539 -0.722 8.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 13.143 -2.993 7.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.947 -2.446 6.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.563 -2.553 6.070 1.00 0.00 H new ATOM 901 N LYS A 65 12.169 4.697 6.818 1.00 0.00 N ATOM 902 CA LYS A 65 12.253 5.850 5.930 1.00 0.00 C ATOM 903 C LYS A 65 11.473 5.603 4.643 1.00 0.00 C ATOM 904 O LYS A 65 12.030 5.137 3.649 1.00 0.00 O ATOM 905 CB LYS A 65 13.714 6.162 5.602 1.00 0.00 C ATOM 906 CG LYS A 65 13.976 7.633 5.328 1.00 0.00 C ATOM 907 CD LYS A 65 13.439 8.051 3.969 1.00 0.00 C ATOM 908 CE LYS A 65 13.177 9.548 3.910 1.00 0.00 C ATOM 909 NZ LYS A 65 12.977 10.021 2.512 1.00 0.00 N ATOM 0 H LYS A 65 13.070 4.360 7.156 1.00 0.00 H new ATOM 0 HA LYS A 65 11.812 6.705 6.443 1.00 0.00 H new ATOM 0 HB2 LYS A 65 14.341 5.839 6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 65 14.014 5.580 4.731 1.00 0.00 H new ATOM 0 HG2 LYS A 65 13.510 8.238 6.106 1.00 0.00 H new ATOM 0 HG3 LYS A 65 15.048 7.827 5.372 1.00 0.00 H new ATOM 0 HD2 LYS A 65 14.153 7.775 3.194 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.516 7.510 3.759 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.294 9.786 4.504 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.016 10.081 4.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 12.801 11.046 2.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.829 9.817 1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 12.161 9.531 2.093 1.00 0.00 H new ATOM 923 N ILE A 66 10.183 5.919 4.668 1.00 0.00 N ATOM 924 CA ILE A 66 9.328 5.734 3.502 1.00 0.00 C ATOM 925 C ILE A 66 8.790 7.068 2.997 1.00 0.00 C ATOM 926 O ILE A 66 8.430 7.942 3.784 1.00 0.00 O ATOM 927 CB ILE A 66 8.143 4.801 3.815 1.00 0.00 C ATOM 928 CG1 ILE A 66 7.347 5.334 5.007 1.00 0.00 C ATOM 929 CG2 ILE A 66 8.640 3.389 4.091 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.878 4.972 4.963 1.00 0.00 C ATOM 0 H ILE A 66 9.707 6.305 5.483 1.00 0.00 H new ATOM 0 HA ILE A 66 9.945 5.278 2.728 1.00 0.00 H new ATOM 0 HB ILE A 66 7.484 4.771 2.947 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.782 4.944 5.927 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.445 6.419 5.043 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.791 2.741 4.311 1.00 0.00 H new ATOM 0 HG22 ILE A 66 9.168 3.011 3.215 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.317 3.402 4.945 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.376 5.383 5.839 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.428 5.385 4.060 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.771 3.887 4.958 1.00 0.00 H new ATOM 942 N ASN A 67 8.736 7.217 1.677 1.00 0.00 N ATOM 943 CA ASN A 67 8.240 8.445 1.066 1.00 0.00 C ATOM 944 C ASN A 67 7.928 8.229 -0.412 1.00 0.00 C ATOM 945 O ASN A 67 8.467 7.321 -1.045 1.00 0.00 O ATOM 946 CB ASN A 67 9.267 9.568 1.223 1.00 0.00 C ATOM 947 CG ASN A 67 8.849 10.838 0.507 1.00 0.00 C ATOM 948 OD1 ASN A 67 9.194 10.937 -0.772 1.00 0.00 O flip ATOM 949 ND2 ASN A 67 8.224 11.719 1.097 1.00 0.00 N flip ATOM 0 H ASN A 67 9.029 6.503 1.010 1.00 0.00 H new ATOM 0 HA ASN A 67 7.320 8.730 1.576 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.409 9.781 2.282 1.00 0.00 H new ATOM 0 HB3 ASN A 67 10.229 9.234 0.833 1.00 0.00 H new ATOM 0 HD21 ASN A 67 7.980 11.600 2.080 1.00 0.00 H new ATOM 0 HD22 ASN A 67 7.950 12.568 0.603 1.00 0.00 H new ATOM 956 N HIS A 68 7.054 9.071 -0.955 1.00 0.00 N ATOM 957 CA HIS A 68 6.670 8.973 -2.359 1.00 0.00 C ATOM 958 C HIS A 68 6.802 10.325 -3.053 1.00 0.00 C ATOM 959 O HIS A 68 6.275 11.333 -2.580 1.00 0.00 O ATOM 960 CB HIS A 68 5.234 8.462 -2.482 1.00 0.00 C ATOM 961 CG HIS A 68 4.681 8.560 -3.871 1.00 0.00 C ATOM 962 ND1 HIS A 68 5.346 8.084 -4.981 1.00 0.00 N ATOM 963 CD2 HIS A 68 3.518 9.081 -4.326 1.00 0.00 C ATOM 964 CE1 HIS A 68 4.617 8.310 -6.059 1.00 0.00 C ATOM 965 NE2 HIS A 68 3.502 8.914 -5.688 1.00 0.00 N ATOM 0 H HIS A 68 6.599 9.828 -0.445 1.00 0.00 H new ATOM 0 HA HIS A 68 7.342 8.267 -2.846 1.00 0.00 H new ATOM 0 HB2 HIS A 68 5.198 7.422 -2.158 1.00 0.00 H new ATOM 0 HB3 HIS A 68 4.596 9.029 -1.805 1.00 0.00 H new ATOM 0 HD2 HIS A 68 2.746 9.542 -3.728 1.00 0.00 H new ATOM 0 HE1 HIS A 68 4.886 8.046 -7.071 1.00 0.00 H new ATOM 0 HE2 HIS A 68 2.751 9.208 -6.313 1.00 0.00 H new ATOM 973 N LYS A 69 7.510 10.341 -4.178 1.00 0.00 N ATOM 974 CA LYS A 69 7.712 11.568 -4.938 1.00 0.00 C ATOM 975 C LYS A 69 6.409 12.029 -5.583 1.00 0.00 C ATOM 976 O LYS A 69 5.655 11.194 -6.079 1.00 0.00 O ATOM 977 CB LYS A 69 8.779 11.355 -6.015 1.00 0.00 C ATOM 978 CG LYS A 69 8.396 10.315 -7.054 1.00 0.00 C ATOM 979 CD LYS A 69 9.622 9.658 -7.663 1.00 0.00 C ATOM 980 CE LYS A 69 10.147 10.449 -8.852 1.00 0.00 C ATOM 981 NZ LYS A 69 9.183 10.448 -9.987 1.00 0.00 N ATOM 0 H LYS A 69 7.954 9.517 -4.583 1.00 0.00 H new ATOM 0 HA LYS A 69 8.049 12.342 -4.248 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.971 12.303 -6.516 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.711 11.053 -5.537 1.00 0.00 H new ATOM 0 HG2 LYS A 69 7.765 9.554 -6.594 1.00 0.00 H new ATOM 0 HG3 LYS A 69 7.806 10.785 -7.840 1.00 0.00 H new ATOM 0 HD2 LYS A 69 10.403 9.573 -6.908 1.00 0.00 H new ATOM 0 HD3 LYS A 69 9.374 8.645 -7.980 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.347 11.476 -8.546 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.096 10.024 -9.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 9.694 10.619 -10.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 8.704 9.526 -10.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 8.477 11.198 -9.843 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -7.041 -0.100 6.137 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.144 -0.983 7.210 1.00 0.00 ZN