USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=18 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 42:sc= 0.79 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 8 THR OG1 : rot 46:sc= 0.269 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 29:sc= 1.23 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= -0.756 K(o=-0.76,f=-3.2!) USER MOD Single : A 31 ASN :FLIP amide:sc= -2.94! C(o=-4!,f=-2.9!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 125:sc= 1.21 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -1.88 K(o=-1.9,f=-4.5!) USER MOD Single : A 52 SER OG : rot -84:sc= 0.0215 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.0229 K(o=-0.023,f=-1.4!) USER MOD Single : A 57 ASN : amide:sc= -0.011 X(o=-0.011,f=0) USER MOD Single : A 58 THR OG1 : rot -170:sc= -0.0587 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 : amide:sc= -1.76 K(o=-1.8,f=-7.3!) USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.474 F(o=-1.4,f=-0.47) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -32.927 -27.876 -9.625 1.00 0.00 N ATOM 2 CA GLY A 1 -32.677 -28.343 -8.274 1.00 0.00 C ATOM 3 C GLY A 1 -31.356 -27.843 -7.722 1.00 0.00 C ATOM 4 O GLY A 1 -30.304 -28.053 -8.326 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.841 -28.245 -9.956 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.949 -26.836 -9.634 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.170 -28.212 -10.254 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -33.487 -28.013 -7.623 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.683 -29.433 -8.263 1.00 0.00 H new ATOM 8 N SER A 2 -31.410 -27.177 -6.573 1.00 0.00 N ATOM 9 CA SER A 2 -30.209 -26.641 -5.943 1.00 0.00 C ATOM 10 C SER A 2 -29.862 -27.424 -4.681 1.00 0.00 C ATOM 11 O SER A 2 -30.460 -27.217 -3.625 1.00 0.00 O ATOM 12 CB SER A 2 -30.404 -25.162 -5.603 1.00 0.00 C ATOM 13 OG SER A 2 -31.508 -24.980 -4.734 1.00 0.00 O ATOM 0 H SER A 2 -32.272 -26.996 -6.059 1.00 0.00 H new ATOM 0 HA SER A 2 -29.383 -26.739 -6.648 1.00 0.00 H new ATOM 0 HB2 SER A 2 -29.501 -24.771 -5.135 1.00 0.00 H new ATOM 0 HB3 SER A 2 -30.561 -24.593 -6.519 1.00 0.00 H new ATOM 0 HG SER A 2 -31.507 -25.684 -4.052 1.00 0.00 H new ATOM 19 N SER A 3 -28.892 -28.324 -4.799 1.00 0.00 N ATOM 20 CA SER A 3 -28.466 -29.142 -3.669 1.00 0.00 C ATOM 21 C SER A 3 -27.045 -29.658 -3.876 1.00 0.00 C ATOM 22 O SER A 3 -26.813 -30.569 -4.669 1.00 0.00 O ATOM 23 CB SER A 3 -29.425 -30.318 -3.474 1.00 0.00 C ATOM 24 OG SER A 3 -29.406 -30.774 -2.132 1.00 0.00 O ATOM 0 H SER A 3 -28.386 -28.506 -5.666 1.00 0.00 H new ATOM 0 HA SER A 3 -28.480 -28.519 -2.775 1.00 0.00 H new ATOM 0 HB2 SER A 3 -30.437 -30.015 -3.744 1.00 0.00 H new ATOM 0 HB3 SER A 3 -29.147 -31.133 -4.142 1.00 0.00 H new ATOM 0 HG SER A 3 -30.028 -31.525 -2.033 1.00 0.00 H new ATOM 30 N GLY A 4 -26.097 -29.067 -3.156 1.00 0.00 N ATOM 31 CA GLY A 4 -24.710 -29.479 -3.274 1.00 0.00 C ATOM 32 C GLY A 4 -23.752 -28.470 -2.672 1.00 0.00 C ATOM 33 O GLY A 4 -23.316 -27.539 -3.349 1.00 0.00 O ATOM 0 H GLY A 4 -26.264 -28.310 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -24.577 -30.441 -2.780 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -24.466 -29.624 -4.326 1.00 0.00 H new ATOM 37 N SER A 5 -23.426 -28.654 -1.397 1.00 0.00 N ATOM 38 CA SER A 5 -22.518 -27.749 -0.703 1.00 0.00 C ATOM 39 C SER A 5 -21.199 -27.617 -1.458 1.00 0.00 C ATOM 40 O SER A 5 -20.710 -28.580 -2.048 1.00 0.00 O ATOM 41 CB SER A 5 -22.256 -28.247 0.720 1.00 0.00 C ATOM 42 OG SER A 5 -21.434 -27.341 1.435 1.00 0.00 O ATOM 0 H SER A 5 -23.777 -29.421 -0.824 1.00 0.00 H new ATOM 0 HA SER A 5 -22.990 -26.767 -0.656 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.203 -28.374 1.244 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.778 -29.226 0.684 1.00 0.00 H new ATOM 0 HG SER A 5 -21.283 -27.682 2.341 1.00 0.00 H new ATOM 48 N SER A 6 -20.629 -26.416 -1.436 1.00 0.00 N ATOM 49 CA SER A 6 -19.368 -26.156 -2.121 1.00 0.00 C ATOM 50 C SER A 6 -18.306 -27.170 -1.709 1.00 0.00 C ATOM 51 O SER A 6 -18.316 -27.676 -0.588 1.00 0.00 O ATOM 52 CB SER A 6 -18.882 -24.738 -1.817 1.00 0.00 C ATOM 53 OG SER A 6 -17.998 -24.275 -2.823 1.00 0.00 O ATOM 0 H SER A 6 -21.020 -25.608 -0.951 1.00 0.00 H new ATOM 0 HA SER A 6 -19.539 -26.252 -3.193 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.737 -24.066 -1.742 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.378 -24.722 -0.851 1.00 0.00 H new ATOM 0 HG SER A 6 -17.703 -23.366 -2.606 1.00 0.00 H new ATOM 59 N GLY A 7 -17.388 -27.462 -2.626 1.00 0.00 N ATOM 60 CA GLY A 7 -16.331 -28.414 -2.341 1.00 0.00 C ATOM 61 C GLY A 7 -14.972 -27.754 -2.223 1.00 0.00 C ATOM 62 O GLY A 7 -14.768 -26.882 -1.378 1.00 0.00 O ATOM 0 H GLY A 7 -17.358 -27.056 -3.561 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.559 -28.938 -1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.300 -29.164 -3.131 1.00 0.00 H new ATOM 66 N THR A 8 -14.037 -28.171 -3.071 1.00 0.00 N ATOM 67 CA THR A 8 -12.690 -27.616 -3.057 1.00 0.00 C ATOM 68 C THR A 8 -12.387 -26.873 -4.353 1.00 0.00 C ATOM 69 O THR A 8 -12.401 -27.459 -5.434 1.00 0.00 O ATOM 70 CB THR A 8 -11.631 -28.716 -2.850 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.835 -29.775 -3.792 1.00 0.00 O ATOM 72 CG2 THR A 8 -11.697 -29.270 -1.435 1.00 0.00 C ATOM 0 H THR A 8 -14.189 -28.892 -3.777 1.00 0.00 H new ATOM 0 HA THR A 8 -12.646 -26.917 -2.222 1.00 0.00 H new ATOM 0 HB THR A 8 -10.646 -28.276 -3.006 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.983 -29.396 -4.684 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.940 -30.045 -1.312 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.513 -28.467 -0.721 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.685 -29.695 -1.257 1.00 0.00 H new ATOM 80 N GLY A 9 -12.112 -25.577 -4.237 1.00 0.00 N ATOM 81 CA GLY A 9 -11.809 -24.775 -5.407 1.00 0.00 C ATOM 82 C GLY A 9 -10.346 -24.384 -5.480 1.00 0.00 C ATOM 83 O GLY A 9 -9.463 -25.236 -5.379 1.00 0.00 O ATOM 0 H GLY A 9 -12.094 -25.069 -3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.078 -25.332 -6.305 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.422 -23.874 -5.395 1.00 0.00 H new ATOM 87 N LEU A 10 -10.089 -23.093 -5.657 1.00 0.00 N ATOM 88 CA LEU A 10 -8.722 -22.591 -5.745 1.00 0.00 C ATOM 89 C LEU A 10 -8.226 -22.119 -4.382 1.00 0.00 C ATOM 90 O LEU A 10 -8.975 -21.517 -3.612 1.00 0.00 O ATOM 91 CB LEU A 10 -8.643 -21.444 -6.754 1.00 0.00 C ATOM 92 CG LEU A 10 -8.589 -21.849 -8.227 1.00 0.00 C ATOM 93 CD1 LEU A 10 -7.343 -22.674 -8.510 1.00 0.00 C ATOM 94 CD2 LEU A 10 -9.842 -22.622 -8.614 1.00 0.00 C ATOM 0 H LEU A 10 -10.808 -22.375 -5.742 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.083 -23.407 -6.081 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -9.508 -20.797 -6.607 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.758 -20.849 -6.529 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.544 -20.943 -8.831 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.323 -22.953 -9.564 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.456 -22.087 -8.273 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.356 -23.575 -7.897 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.786 -22.902 -9.666 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.918 -23.521 -8.003 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -10.720 -21.997 -8.451 1.00 0.00 H new ATOM 106 N ARG A 11 -6.959 -22.395 -4.090 1.00 0.00 N ATOM 107 CA ARG A 11 -6.364 -21.998 -2.820 1.00 0.00 C ATOM 108 C ARG A 11 -5.339 -20.885 -3.024 1.00 0.00 C ATOM 109 O ARG A 11 -4.129 -21.108 -2.988 1.00 0.00 O ATOM 110 CB ARG A 11 -5.699 -23.200 -2.146 1.00 0.00 C ATOM 111 CG ARG A 11 -6.686 -24.157 -1.498 1.00 0.00 C ATOM 112 CD ARG A 11 -6.009 -25.037 -0.459 1.00 0.00 C ATOM 113 NE ARG A 11 -6.978 -25.753 0.367 1.00 0.00 N ATOM 114 CZ ARG A 11 -7.658 -26.814 -0.051 1.00 0.00 C ATOM 115 NH1 ARG A 11 -7.476 -27.281 -1.279 1.00 0.00 N ATOM 116 NH2 ARG A 11 -8.522 -27.412 0.760 1.00 0.00 N ATOM 0 H ARG A 11 -6.325 -22.892 -4.716 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.160 -21.623 -2.176 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.112 -23.743 -2.887 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.002 -22.842 -1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.489 -23.590 -1.028 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.144 -24.783 -2.264 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.359 -25.755 -0.960 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.374 -24.422 0.178 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.141 -25.420 1.317 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.812 -26.825 -1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.000 -28.096 -1.597 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.664 -27.056 1.705 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.044 -28.227 0.438 1.00 0.00 H new ATOM 130 N PRO A 12 -5.834 -19.658 -3.246 1.00 0.00 N ATOM 131 CA PRO A 12 -4.979 -18.487 -3.460 1.00 0.00 C ATOM 132 C PRO A 12 -4.241 -18.068 -2.193 1.00 0.00 C ATOM 133 O PRO A 12 -4.798 -17.378 -1.339 1.00 0.00 O ATOM 134 CB PRO A 12 -5.968 -17.400 -3.888 1.00 0.00 C ATOM 135 CG PRO A 12 -7.269 -17.816 -3.294 1.00 0.00 C ATOM 136 CD PRO A 12 -7.266 -19.320 -3.303 1.00 0.00 C ATOM 0 HA PRO A 12 -4.196 -18.682 -4.192 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.661 -16.420 -3.523 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.033 -17.329 -4.974 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.375 -17.432 -2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.105 -17.424 -3.873 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.810 -19.728 -2.451 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.737 -19.718 -4.202 1.00 0.00 H new ATOM 144 N SER A 13 -2.985 -18.488 -2.079 1.00 0.00 N ATOM 145 CA SER A 13 -2.172 -18.159 -0.914 1.00 0.00 C ATOM 146 C SER A 13 -1.813 -16.676 -0.904 1.00 0.00 C ATOM 147 O SER A 13 -1.733 -16.038 -1.953 1.00 0.00 O ATOM 148 CB SER A 13 -0.898 -19.005 -0.900 1.00 0.00 C ATOM 149 OG SER A 13 -1.197 -20.381 -1.053 1.00 0.00 O ATOM 0 H SER A 13 -2.508 -19.057 -2.779 1.00 0.00 H new ATOM 0 HA SER A 13 -2.755 -18.379 -0.020 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.235 -18.682 -1.703 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.364 -18.848 0.037 1.00 0.00 H new ATOM 0 HG SER A 13 -0.366 -20.900 -1.042 1.00 0.00 H new ATOM 155 N GLY A 14 -1.597 -16.134 0.291 1.00 0.00 N ATOM 156 CA GLY A 14 -1.248 -14.731 0.416 1.00 0.00 C ATOM 157 C GLY A 14 -2.468 -13.841 0.555 1.00 0.00 C ATOM 158 O GLY A 14 -3.109 -13.493 -0.437 1.00 0.00 O ATOM 0 H GLY A 14 -1.657 -16.641 1.174 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.603 -14.596 1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.675 -14.423 -0.458 1.00 0.00 H new ATOM 162 N THR A 15 -2.791 -13.471 1.791 1.00 0.00 N ATOM 163 CA THR A 15 -3.943 -12.619 2.057 1.00 0.00 C ATOM 164 C THR A 15 -3.510 -11.265 2.607 1.00 0.00 C ATOM 165 O THR A 15 -2.633 -11.185 3.467 1.00 0.00 O ATOM 166 CB THR A 15 -4.912 -13.280 3.055 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.184 -13.802 4.173 1.00 0.00 O ATOM 168 CG2 THR A 15 -5.696 -14.400 2.388 1.00 0.00 C ATOM 0 H THR A 15 -2.271 -13.748 2.623 1.00 0.00 H new ATOM 0 HA THR A 15 -4.456 -12.475 1.106 1.00 0.00 H new ATOM 0 HB THR A 15 -5.614 -12.522 3.401 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.808 -14.219 4.804 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.374 -14.852 3.113 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.272 -13.995 1.556 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.005 -15.157 2.017 1.00 0.00 H new ATOM 176 N VAL A 16 -4.131 -10.202 2.106 1.00 0.00 N ATOM 177 CA VAL A 16 -3.810 -8.850 2.550 1.00 0.00 C ATOM 178 C VAL A 16 -4.340 -8.593 3.956 1.00 0.00 C ATOM 179 O VAL A 16 -5.216 -9.309 4.441 1.00 0.00 O ATOM 180 CB VAL A 16 -4.392 -7.793 1.593 1.00 0.00 C ATOM 181 CG1 VAL A 16 -3.807 -7.955 0.198 1.00 0.00 C ATOM 182 CG2 VAL A 16 -5.910 -7.885 1.557 1.00 0.00 C ATOM 0 H VAL A 16 -4.859 -10.250 1.393 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.723 -8.767 2.554 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.119 -6.805 1.963 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.230 -7.199 -0.464 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.725 -7.834 0.241 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.047 -8.947 -0.184 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.304 -7.131 0.876 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.206 -8.876 1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.309 -7.714 2.557 1.00 0.00 H new ATOM 192 N SER A 17 -3.802 -7.566 4.606 1.00 0.00 N ATOM 193 CA SER A 17 -4.218 -7.216 5.959 1.00 0.00 C ATOM 194 C SER A 17 -3.696 -5.836 6.348 1.00 0.00 C ATOM 195 O SER A 17 -2.488 -5.598 6.364 1.00 0.00 O ATOM 196 CB SER A 17 -3.718 -8.263 6.956 1.00 0.00 C ATOM 197 OG SER A 17 -4.619 -9.353 7.046 1.00 0.00 O ATOM 0 H SER A 17 -3.077 -6.962 4.218 1.00 0.00 H new ATOM 0 HA SER A 17 -5.307 -7.193 5.983 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.736 -8.623 6.648 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.596 -7.806 7.938 1.00 0.00 H new ATOM 0 HG SER A 17 -5.090 -9.459 6.193 1.00 0.00 H new ATOM 203 N CYS A 18 -4.615 -4.929 6.661 1.00 0.00 N ATOM 204 CA CYS A 18 -4.250 -3.572 7.049 1.00 0.00 C ATOM 205 C CYS A 18 -4.370 -3.388 8.560 1.00 0.00 C ATOM 206 O CYS A 18 -5.447 -3.513 9.142 1.00 0.00 O ATOM 207 CB CYS A 18 -5.139 -2.556 6.329 1.00 0.00 C ATOM 208 SG CYS A 18 -4.844 -0.828 6.824 1.00 0.00 S ATOM 0 H CYS A 18 -5.619 -5.109 6.653 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.212 -3.405 6.761 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.980 -2.647 5.255 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.183 -2.804 6.519 1.00 0.00 H new ATOM 213 N PRO A 19 -3.237 -3.083 9.210 1.00 0.00 N ATOM 214 CA PRO A 19 -3.188 -2.874 10.660 1.00 0.00 C ATOM 215 C PRO A 19 -3.893 -1.590 11.085 1.00 0.00 C ATOM 216 O PRO A 19 -4.251 -1.425 12.251 1.00 0.00 O ATOM 217 CB PRO A 19 -1.689 -2.784 10.955 1.00 0.00 C ATOM 218 CG PRO A 19 -1.078 -2.324 9.677 1.00 0.00 C ATOM 219 CD PRO A 19 -1.916 -2.918 8.579 1.00 0.00 C ATOM 0 HA PRO A 19 -3.696 -3.670 11.204 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.486 -2.084 11.765 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.287 -3.750 11.261 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.071 -1.236 9.617 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.042 -2.654 9.599 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.965 -2.261 7.710 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.513 -3.871 8.236 1.00 0.00 H new ATOM 227 N ILE A 20 -4.088 -0.685 10.132 1.00 0.00 N ATOM 228 CA ILE A 20 -4.752 0.583 10.408 1.00 0.00 C ATOM 229 C ILE A 20 -6.221 0.370 10.755 1.00 0.00 C ATOM 230 O ILE A 20 -6.694 0.814 11.802 1.00 0.00 O ATOM 231 CB ILE A 20 -4.653 1.543 9.208 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.217 1.590 8.682 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.123 2.935 9.603 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.197 1.949 9.739 1.00 0.00 C ATOM 0 H ILE A 20 -3.796 -0.806 9.162 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.241 1.028 11.262 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.300 1.174 8.412 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.962 0.619 8.258 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.159 2.317 7.872 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.047 3.602 8.744 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.160 2.888 9.935 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.499 3.314 10.413 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.202 1.963 9.294 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.427 2.934 10.147 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.226 1.209 10.539 1.00 0.00 H new ATOM 246 N CYS A 21 -6.939 -0.313 9.870 1.00 0.00 N ATOM 247 CA CYS A 21 -8.356 -0.587 10.082 1.00 0.00 C ATOM 248 C CYS A 21 -8.578 -2.054 10.440 1.00 0.00 C ATOM 249 O CYS A 21 -9.715 -2.500 10.594 1.00 0.00 O ATOM 250 CB CYS A 21 -9.158 -0.229 8.830 1.00 0.00 C ATOM 251 SG CYS A 21 -8.680 -1.169 7.345 1.00 0.00 S ATOM 0 H CYS A 21 -6.563 -0.687 8.999 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.700 0.028 10.914 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.216 -0.399 9.029 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.038 0.835 8.627 1.00 0.00 H new ATOM 256 N MET A 22 -7.485 -2.798 10.570 1.00 0.00 N ATOM 257 CA MET A 22 -7.561 -4.214 10.912 1.00 0.00 C ATOM 258 C MET A 22 -8.772 -4.867 10.254 1.00 0.00 C ATOM 259 O MET A 22 -9.546 -5.565 10.910 1.00 0.00 O ATOM 260 CB MET A 22 -7.633 -4.391 12.429 1.00 0.00 C ATOM 261 CG MET A 22 -8.806 -3.669 13.071 1.00 0.00 C ATOM 262 SD MET A 22 -8.818 -3.823 14.868 1.00 0.00 S ATOM 263 CE MET A 22 -10.250 -4.872 15.108 1.00 0.00 C ATOM 0 H MET A 22 -6.537 -2.445 10.444 1.00 0.00 H new ATOM 0 HA MET A 22 -6.660 -4.701 10.539 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.701 -5.454 12.659 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.706 -4.028 12.873 1.00 0.00 H new ATOM 0 HG2 MET A 22 -8.770 -2.614 12.801 1.00 0.00 H new ATOM 0 HG3 MET A 22 -9.737 -4.069 12.670 1.00 0.00 H new ATOM 0 HE1 MET A 22 -10.390 -5.059 16.173 1.00 0.00 H new ATOM 0 HE2 MET A 22 -11.135 -4.377 14.707 1.00 0.00 H new ATOM 0 HE3 MET A 22 -10.098 -5.819 14.590 1.00 0.00 H new ATOM 273 N ASP A 23 -8.931 -4.637 8.955 1.00 0.00 N ATOM 274 CA ASP A 23 -10.048 -5.204 8.209 1.00 0.00 C ATOM 275 C ASP A 23 -9.548 -6.125 7.099 1.00 0.00 C ATOM 276 O ASP A 23 -8.366 -6.119 6.759 1.00 0.00 O ATOM 277 CB ASP A 23 -10.910 -4.089 7.614 1.00 0.00 C ATOM 278 CG ASP A 23 -11.475 -3.166 8.675 1.00 0.00 C ATOM 279 OD1 ASP A 23 -11.732 -3.643 9.800 1.00 0.00 O ATOM 280 OD2 ASP A 23 -11.661 -1.967 8.380 1.00 0.00 O ATOM 0 H ASP A 23 -8.300 -4.062 8.397 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.653 -5.791 8.899 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.313 -3.508 6.911 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.729 -4.531 7.047 1.00 0.00 H new ATOM 285 N GLY A 24 -10.458 -6.916 6.539 1.00 0.00 N ATOM 286 CA GLY A 24 -10.091 -7.832 5.476 1.00 0.00 C ATOM 287 C GLY A 24 -9.970 -7.142 4.132 1.00 0.00 C ATOM 288 O GLY A 24 -9.908 -5.914 4.060 1.00 0.00 O ATOM 0 H GLY A 24 -11.443 -6.938 6.803 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.142 -8.309 5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -10.837 -8.623 5.409 1.00 0.00 H new ATOM 292 N TYR A 25 -9.936 -7.931 3.064 1.00 0.00 N ATOM 293 CA TYR A 25 -9.819 -7.388 1.716 1.00 0.00 C ATOM 294 C TYR A 25 -11.176 -6.928 1.193 1.00 0.00 C ATOM 295 O TYR A 25 -11.339 -5.779 0.782 1.00 0.00 O ATOM 296 CB TYR A 25 -9.225 -8.435 0.772 1.00 0.00 C ATOM 297 CG TYR A 25 -9.224 -8.012 -0.680 1.00 0.00 C ATOM 298 CD1 TYR A 25 -10.381 -8.085 -1.446 1.00 0.00 C ATOM 299 CD2 TYR A 25 -8.067 -7.537 -1.284 1.00 0.00 C ATOM 300 CE1 TYR A 25 -10.385 -7.700 -2.772 1.00 0.00 C ATOM 301 CE2 TYR A 25 -8.062 -7.148 -2.610 1.00 0.00 C ATOM 302 CZ TYR A 25 -9.223 -7.231 -3.350 1.00 0.00 C ATOM 303 OH TYR A 25 -9.223 -6.845 -4.670 1.00 0.00 O ATOM 0 H TYR A 25 -9.988 -8.949 3.106 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.154 -6.525 1.756 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.202 -8.650 1.080 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.789 -9.362 0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.293 -8.449 -0.996 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.156 -7.471 -0.708 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.293 -7.766 -3.354 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.154 -6.781 -3.065 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.327 -6.539 -4.921 1.00 0.00 H new ATOM 313 N SER A 26 -12.149 -7.834 1.213 1.00 0.00 N ATOM 314 CA SER A 26 -13.492 -7.524 0.738 1.00 0.00 C ATOM 315 C SER A 26 -13.997 -6.221 1.352 1.00 0.00 C ATOM 316 O SER A 26 -14.509 -5.350 0.649 1.00 0.00 O ATOM 317 CB SER A 26 -14.452 -8.666 1.076 1.00 0.00 C ATOM 318 OG SER A 26 -14.494 -9.622 0.031 1.00 0.00 O ATOM 0 H SER A 26 -12.032 -8.788 1.553 1.00 0.00 H new ATOM 0 HA SER A 26 -13.450 -7.404 -0.345 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.137 -9.148 2.002 1.00 0.00 H new ATOM 0 HB3 SER A 26 -15.451 -8.266 1.248 1.00 0.00 H new ATOM 0 HG SER A 26 -15.113 -10.343 0.272 1.00 0.00 H new ATOM 324 N GLU A 27 -13.850 -6.098 2.667 1.00 0.00 N ATOM 325 CA GLU A 27 -14.292 -4.903 3.376 1.00 0.00 C ATOM 326 C GLU A 27 -13.655 -3.650 2.781 1.00 0.00 C ATOM 327 O GLU A 27 -14.350 -2.711 2.394 1.00 0.00 O ATOM 328 CB GLU A 27 -13.947 -5.007 4.863 1.00 0.00 C ATOM 329 CG GLU A 27 -14.824 -5.986 5.624 1.00 0.00 C ATOM 330 CD GLU A 27 -16.275 -5.547 5.682 1.00 0.00 C ATOM 331 OE1 GLU A 27 -16.626 -4.776 6.599 1.00 0.00 O ATOM 332 OE2 GLU A 27 -17.058 -5.975 4.808 1.00 0.00 O ATOM 0 H GLU A 27 -13.429 -6.811 3.263 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.374 -4.827 3.266 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.905 -5.310 4.965 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.038 -4.021 5.318 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.764 -6.966 5.151 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.441 -6.098 6.638 1.00 0.00 H new ATOM 339 N ILE A 28 -12.328 -3.645 2.712 1.00 0.00 N ATOM 340 CA ILE A 28 -11.596 -2.509 2.165 1.00 0.00 C ATOM 341 C ILE A 28 -12.118 -2.135 0.782 1.00 0.00 C ATOM 342 O ILE A 28 -12.433 -0.974 0.519 1.00 0.00 O ATOM 343 CB ILE A 28 -10.088 -2.804 2.070 1.00 0.00 C ATOM 344 CG1 ILE A 28 -9.508 -3.066 3.461 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.363 -1.648 1.397 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.197 -3.819 3.438 1.00 0.00 C ATOM 0 H ILE A 28 -11.738 -4.415 3.028 1.00 0.00 H new ATOM 0 HA ILE A 28 -11.751 -1.674 2.848 1.00 0.00 H new ATOM 0 HB ILE A 28 -9.946 -3.699 1.464 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.361 -2.113 3.970 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.232 -3.632 4.047 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.298 -1.872 1.337 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -9.760 -1.505 0.392 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.511 -0.738 1.979 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -7.845 -3.969 4.459 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.342 -4.787 2.958 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.457 -3.245 2.880 1.00 0.00 H new ATOM 358 N VAL A 29 -12.208 -3.126 -0.099 1.00 0.00 N ATOM 359 CA VAL A 29 -12.695 -2.902 -1.455 1.00 0.00 C ATOM 360 C VAL A 29 -14.218 -2.939 -1.506 1.00 0.00 C ATOM 361 O VAL A 29 -14.806 -3.235 -2.545 1.00 0.00 O ATOM 362 CB VAL A 29 -12.133 -3.950 -2.434 1.00 0.00 C ATOM 363 CG1 VAL A 29 -10.657 -3.697 -2.699 1.00 0.00 C ATOM 364 CG2 VAL A 29 -12.353 -5.355 -1.892 1.00 0.00 C ATOM 0 H VAL A 29 -11.950 -4.092 0.102 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.349 -1.913 -1.756 1.00 0.00 H new ATOM 0 HB VAL A 29 -12.667 -3.862 -3.380 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -10.278 -4.447 -3.393 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -10.530 -2.705 -3.133 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.104 -3.757 -1.762 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -11.950 -6.084 -2.596 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -11.846 -5.458 -0.933 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -13.421 -5.531 -1.759 1.00 0.00 H new ATOM 374 N GLN A 30 -14.850 -2.637 -0.376 1.00 0.00 N ATOM 375 CA GLN A 30 -16.305 -2.637 -0.292 1.00 0.00 C ATOM 376 C GLN A 30 -16.864 -1.236 -0.521 1.00 0.00 C ATOM 377 O GLN A 30 -17.301 -0.571 0.416 1.00 0.00 O ATOM 378 CB GLN A 30 -16.759 -3.162 1.071 1.00 0.00 C ATOM 379 CG GLN A 30 -18.116 -3.845 1.038 1.00 0.00 C ATOM 380 CD GLN A 30 -18.744 -3.962 2.413 1.00 0.00 C ATOM 381 OE1 GLN A 30 -18.046 -4.119 3.416 1.00 0.00 O ATOM 382 NE2 GLN A 30 -20.069 -3.885 2.468 1.00 0.00 N ATOM 0 H GLN A 30 -14.377 -2.389 0.493 1.00 0.00 H new ATOM 0 HA GLN A 30 -16.688 -3.294 -1.073 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -16.016 -3.866 1.446 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -16.796 -2.332 1.777 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.784 -3.285 0.384 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.007 -4.840 0.607 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -20.608 -3.755 1.612 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.547 -3.956 3.366 1.00 0.00 H new ATOM 391 N ASN A 31 -16.845 -0.794 -1.775 1.00 0.00 N ATOM 392 CA ASN A 31 -17.348 0.528 -2.127 1.00 0.00 C ATOM 393 C ASN A 31 -16.851 1.580 -1.140 1.00 0.00 C ATOM 394 O ASN A 31 -17.611 2.442 -0.700 1.00 0.00 O ATOM 395 CB ASN A 31 -18.878 0.523 -2.157 1.00 0.00 C ATOM 396 CG ASN A 31 -19.481 0.170 -0.812 1.00 0.00 C ATOM 397 OD1 ASN A 31 -19.898 -1.082 -0.660 1.00 0.00 O flip ATOM 398 ND2 ASN A 31 -19.572 1.013 0.081 1.00 0.00 N flip ATOM 0 H ASN A 31 -16.487 -1.333 -2.564 1.00 0.00 H new ATOM 0 HA ASN A 31 -16.972 0.780 -3.119 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -19.236 1.505 -2.466 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -19.222 -0.191 -2.905 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -19.239 1.964 -0.079 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -19.981 0.761 0.981 1.00 0.00 H new ATOM 405 N GLY A 32 -15.569 1.503 -0.796 1.00 0.00 N ATOM 406 CA GLY A 32 -14.992 2.454 0.136 1.00 0.00 C ATOM 407 C GLY A 32 -13.620 2.930 -0.296 1.00 0.00 C ATOM 408 O GLY A 32 -13.489 3.987 -0.914 1.00 0.00 O ATOM 0 H GLY A 32 -14.920 0.799 -1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.657 3.312 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -14.920 1.994 1.122 1.00 0.00 H new ATOM 412 N ARG A 33 -12.595 2.151 0.030 1.00 0.00 N ATOM 413 CA ARG A 33 -11.225 2.501 -0.326 1.00 0.00 C ATOM 414 C ARG A 33 -10.643 1.489 -1.309 1.00 0.00 C ATOM 415 O ARG A 33 -11.343 0.589 -1.777 1.00 0.00 O ATOM 416 CB ARG A 33 -10.351 2.570 0.928 1.00 0.00 C ATOM 417 CG ARG A 33 -10.708 3.720 1.856 1.00 0.00 C ATOM 418 CD ARG A 33 -11.663 3.274 2.952 1.00 0.00 C ATOM 419 NE ARG A 33 -13.060 3.483 2.579 1.00 0.00 N ATOM 420 CZ ARG A 33 -13.697 4.639 2.733 1.00 0.00 C ATOM 421 NH1 ARG A 33 -13.066 5.684 3.250 1.00 0.00 N ATOM 422 NH2 ARG A 33 -14.968 4.750 2.369 1.00 0.00 N ATOM 0 H ARG A 33 -12.687 1.273 0.540 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.240 3.480 -0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -10.440 1.631 1.475 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.307 2.666 0.629 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.800 4.123 2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.163 4.526 1.280 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.499 2.218 3.168 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.446 3.824 3.868 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.575 2.699 2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.089 5.602 3.531 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -13.558 6.570 3.367 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -15.456 3.948 1.971 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -15.457 5.637 2.487 1.00 0.00 H new ATOM 436 N LEU A 34 -9.361 1.642 -1.618 1.00 0.00 N ATOM 437 CA LEU A 34 -8.684 0.742 -2.546 1.00 0.00 C ATOM 438 C LEU A 34 -7.518 0.033 -1.864 1.00 0.00 C ATOM 439 O LEU A 34 -7.089 0.426 -0.779 1.00 0.00 O ATOM 440 CB LEU A 34 -8.182 1.517 -3.765 1.00 0.00 C ATOM 441 CG LEU A 34 -9.144 1.602 -4.950 1.00 0.00 C ATOM 442 CD1 LEU A 34 -8.797 2.788 -5.836 1.00 0.00 C ATOM 443 CD2 LEU A 34 -9.117 0.308 -5.752 1.00 0.00 C ATOM 0 H LEU A 34 -8.768 2.381 -1.240 1.00 0.00 H new ATOM 0 HA LEU A 34 -9.402 -0.010 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.936 2.531 -3.450 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.256 1.056 -4.107 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.153 1.747 -4.565 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.493 2.832 -6.674 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.868 3.708 -5.256 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.781 2.675 -6.214 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.808 0.386 -6.592 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.108 0.133 -6.127 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.416 -0.523 -5.113 1.00 0.00 H new ATOM 455 N ILE A 35 -7.010 -1.012 -2.509 1.00 0.00 N ATOM 456 CA ILE A 35 -5.892 -1.774 -1.966 1.00 0.00 C ATOM 457 C ILE A 35 -4.560 -1.236 -2.479 1.00 0.00 C ATOM 458 O ILE A 35 -4.257 -1.329 -3.668 1.00 0.00 O ATOM 459 CB ILE A 35 -6.001 -3.268 -2.324 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.276 -3.866 -1.726 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.775 -4.021 -1.833 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.313 -3.822 -0.214 1.00 0.00 C ATOM 0 H ILE A 35 -7.355 -1.350 -3.408 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.933 -1.665 -0.882 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.051 -3.364 -3.409 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.139 -3.328 -2.118 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.370 -4.901 -2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.867 -5.075 -2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.882 -3.608 -2.302 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.696 -3.920 -0.751 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.245 -4.263 0.140 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.470 -4.385 0.187 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.251 -2.787 0.122 1.00 0.00 H new ATOM 474 N VAL A 36 -3.767 -0.674 -1.572 1.00 0.00 N ATOM 475 CA VAL A 36 -2.466 -0.123 -1.931 1.00 0.00 C ATOM 476 C VAL A 36 -1.342 -0.842 -1.192 1.00 0.00 C ATOM 477 O VAL A 36 -1.576 -1.510 -0.185 1.00 0.00 O ATOM 478 CB VAL A 36 -2.388 1.383 -1.620 1.00 0.00 C ATOM 479 CG1 VAL A 36 -3.218 2.177 -2.617 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.846 1.657 -0.196 1.00 0.00 C ATOM 0 H VAL A 36 -4.003 -0.588 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.345 -0.271 -3.004 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.350 1.702 -1.711 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.151 3.239 -2.382 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.840 2.004 -3.625 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.259 1.858 -2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.784 2.726 0.007 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.877 1.324 -0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -2.206 1.118 0.502 1.00 0.00 H new ATOM 490 N SER A 37 -0.122 -0.698 -1.699 1.00 0.00 N ATOM 491 CA SER A 37 1.039 -1.336 -1.089 1.00 0.00 C ATOM 492 C SER A 37 2.194 -0.348 -0.955 1.00 0.00 C ATOM 493 O SER A 37 2.242 0.668 -1.649 1.00 0.00 O ATOM 494 CB SER A 37 1.479 -2.543 -1.919 1.00 0.00 C ATOM 495 OG SER A 37 2.045 -2.135 -3.152 1.00 0.00 O ATOM 0 H SER A 37 0.088 -0.145 -2.530 1.00 0.00 H new ATOM 0 HA SER A 37 0.755 -1.674 -0.092 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.207 -3.129 -1.357 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.623 -3.192 -2.105 1.00 0.00 H new ATOM 0 HG SER A 37 2.320 -2.925 -3.663 1.00 0.00 H new ATOM 501 N THR A 38 3.125 -0.654 -0.056 1.00 0.00 N ATOM 502 CA THR A 38 4.280 0.205 0.171 1.00 0.00 C ATOM 503 C THR A 38 5.578 -0.513 -0.180 1.00 0.00 C ATOM 504 O THR A 38 5.567 -1.686 -0.551 1.00 0.00 O ATOM 505 CB THR A 38 4.348 0.679 1.635 1.00 0.00 C ATOM 506 OG1 THR A 38 4.346 -0.450 2.516 1.00 0.00 O ATOM 507 CG2 THR A 38 3.174 1.588 1.965 1.00 0.00 C ATOM 0 H THR A 38 3.101 -1.491 0.527 1.00 0.00 H new ATOM 0 HA THR A 38 4.161 1.072 -0.479 1.00 0.00 H new ATOM 0 HB THR A 38 5.272 1.242 1.769 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.123 -0.402 3.111 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.244 1.910 3.004 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.195 2.461 1.313 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.241 1.046 1.815 1.00 0.00 H new ATOM 515 N GLU A 39 6.694 0.199 -0.060 1.00 0.00 N ATOM 516 CA GLU A 39 8.000 -0.372 -0.365 1.00 0.00 C ATOM 517 C GLU A 39 8.494 -1.247 0.784 1.00 0.00 C ATOM 518 O GLU A 39 8.949 -2.371 0.573 1.00 0.00 O ATOM 519 CB GLU A 39 9.014 0.738 -0.647 1.00 0.00 C ATOM 520 CG GLU A 39 10.446 0.241 -0.762 1.00 0.00 C ATOM 521 CD GLU A 39 10.726 -0.429 -2.093 1.00 0.00 C ATOM 522 OE1 GLU A 39 9.998 -0.143 -3.066 1.00 0.00 O ATOM 523 OE2 GLU A 39 11.675 -1.238 -2.161 1.00 0.00 O ATOM 0 H GLU A 39 6.720 1.172 0.246 1.00 0.00 H new ATOM 0 HA GLU A 39 7.896 -0.994 -1.254 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.738 1.243 -1.573 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.959 1.480 0.150 1.00 0.00 H new ATOM 0 HG2 GLU A 39 11.129 1.080 -0.631 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.648 -0.464 0.045 1.00 0.00 H new ATOM 530 N CYS A 40 8.401 -0.722 2.001 1.00 0.00 N ATOM 531 CA CYS A 40 8.838 -1.452 3.185 1.00 0.00 C ATOM 532 C CYS A 40 8.398 -2.912 3.117 1.00 0.00 C ATOM 533 O CYS A 40 9.144 -3.814 3.495 1.00 0.00 O ATOM 534 CB CYS A 40 8.277 -0.797 4.449 1.00 0.00 C ATOM 535 SG CYS A 40 6.501 -1.100 4.718 1.00 0.00 S ATOM 0 H CYS A 40 8.027 0.207 2.193 1.00 0.00 H new ATOM 0 HA CYS A 40 9.927 -1.420 3.220 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.832 -1.164 5.312 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.447 0.278 4.394 1.00 0.00 H new ATOM 540 N GLY A 41 7.181 -3.135 2.632 1.00 0.00 N ATOM 541 CA GLY A 41 6.662 -4.487 2.523 1.00 0.00 C ATOM 542 C GLY A 41 5.414 -4.698 3.356 1.00 0.00 C ATOM 543 O GLY A 41 5.166 -5.799 3.849 1.00 0.00 O ATOM 0 H GLY A 41 6.545 -2.405 2.313 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.439 -4.704 1.478 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.429 -5.194 2.838 1.00 0.00 H new ATOM 547 N HIS A 42 4.625 -3.640 3.515 1.00 0.00 N ATOM 548 CA HIS A 42 3.395 -3.714 4.296 1.00 0.00 C ATOM 549 C HIS A 42 2.194 -3.286 3.459 1.00 0.00 C ATOM 550 O HIS A 42 2.271 -2.330 2.687 1.00 0.00 O ATOM 551 CB HIS A 42 3.503 -2.834 5.542 1.00 0.00 C ATOM 552 CG HIS A 42 4.284 -3.464 6.654 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.238 -2.785 7.383 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.248 -4.718 7.162 1.00 0.00 C ATOM 555 CE1 HIS A 42 5.755 -3.594 8.290 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.171 -4.774 8.177 1.00 0.00 N ATOM 0 H HIS A 42 4.815 -2.722 3.114 1.00 0.00 H new ATOM 0 HA HIS A 42 3.251 -4.750 4.604 1.00 0.00 H new ATOM 0 HB2 HIS A 42 3.972 -1.889 5.270 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.500 -2.601 5.900 1.00 0.00 H new ATOM 0 HD2 HIS A 42 3.611 -5.525 6.830 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.524 -3.335 9.003 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.373 -5.593 8.750 1.00 0.00 H new ATOM 564 N VAL A 43 1.083 -3.999 3.618 1.00 0.00 N ATOM 565 CA VAL A 43 -0.135 -3.693 2.878 1.00 0.00 C ATOM 566 C VAL A 43 -1.006 -2.699 3.639 1.00 0.00 C ATOM 567 O VAL A 43 -1.139 -2.783 4.860 1.00 0.00 O ATOM 568 CB VAL A 43 -0.955 -4.965 2.595 1.00 0.00 C ATOM 569 CG1 VAL A 43 -2.234 -4.622 1.847 1.00 0.00 C ATOM 570 CG2 VAL A 43 -0.124 -5.971 1.812 1.00 0.00 C ATOM 0 H VAL A 43 1.002 -4.793 4.253 1.00 0.00 H new ATOM 0 HA VAL A 43 0.174 -3.251 1.931 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.230 -5.417 3.548 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.800 -5.534 1.656 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.836 -3.941 2.449 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.984 -4.145 0.899 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.719 -6.864 1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.183 -5.530 0.864 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.760 -6.241 2.390 1.00 0.00 H new ATOM 580 N PHE A 44 -1.597 -1.759 2.909 1.00 0.00 N ATOM 581 CA PHE A 44 -2.456 -0.748 3.516 1.00 0.00 C ATOM 582 C PHE A 44 -3.594 -0.366 2.574 1.00 0.00 C ATOM 583 O PHE A 44 -3.620 -0.777 1.414 1.00 0.00 O ATOM 584 CB PHE A 44 -1.639 0.494 3.878 1.00 0.00 C ATOM 585 CG PHE A 44 -0.537 0.221 4.861 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.808 0.121 6.216 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.771 0.064 4.429 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.205 -0.130 7.122 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.788 -0.187 5.331 1.00 0.00 C ATOM 590 CZ PHE A 44 1.504 -0.285 6.679 1.00 0.00 C ATOM 0 H PHE A 44 -1.497 -1.676 1.897 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.886 -1.169 4.425 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.208 0.913 2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.306 1.250 4.293 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.822 0.241 6.568 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.998 0.139 3.376 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -0.019 -0.205 8.176 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.803 -0.306 4.982 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.296 -0.483 7.386 1.00 0.00 H new ATOM 600 N CYS A 45 -4.534 0.423 3.083 1.00 0.00 N ATOM 601 CA CYS A 45 -5.676 0.862 2.290 1.00 0.00 C ATOM 602 C CYS A 45 -5.392 2.204 1.622 1.00 0.00 C ATOM 603 O CYS A 45 -4.377 2.843 1.897 1.00 0.00 O ATOM 604 CB CYS A 45 -6.923 0.972 3.170 1.00 0.00 C ATOM 605 SG CYS A 45 -7.291 -0.533 4.129 1.00 0.00 S ATOM 0 H CYS A 45 -4.527 0.772 4.042 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.852 0.119 1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.796 1.807 3.859 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.780 1.207 2.539 1.00 0.00 H new ATOM 610 N SER A 46 -6.296 2.625 0.743 1.00 0.00 N ATOM 611 CA SER A 46 -6.141 3.889 0.032 1.00 0.00 C ATOM 612 C SER A 46 -6.134 5.062 1.007 1.00 0.00 C ATOM 613 O SER A 46 -5.267 5.933 0.941 1.00 0.00 O ATOM 614 CB SER A 46 -7.266 4.066 -0.989 1.00 0.00 C ATOM 615 OG SER A 46 -7.176 5.324 -1.635 1.00 0.00 O ATOM 0 H SER A 46 -7.144 2.109 0.506 1.00 0.00 H new ATOM 0 HA SER A 46 -5.185 3.868 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 46 -7.217 3.269 -1.731 1.00 0.00 H new ATOM 0 HB3 SER A 46 -8.231 3.978 -0.490 1.00 0.00 H new ATOM 0 HG SER A 46 -7.905 5.412 -2.284 1.00 0.00 H new ATOM 621 N GLN A 47 -7.108 5.078 1.912 1.00 0.00 N ATOM 622 CA GLN A 47 -7.215 6.144 2.900 1.00 0.00 C ATOM 623 C GLN A 47 -6.230 5.927 4.044 1.00 0.00 C ATOM 624 O GLN A 47 -5.348 6.752 4.282 1.00 0.00 O ATOM 625 CB GLN A 47 -8.642 6.220 3.447 1.00 0.00 C ATOM 626 CG GLN A 47 -8.849 7.341 4.452 1.00 0.00 C ATOM 627 CD GLN A 47 -8.577 6.904 5.878 1.00 0.00 C ATOM 628 OE1 GLN A 47 -7.488 7.124 6.410 1.00 0.00 O ATOM 629 NE2 GLN A 47 -9.567 6.281 6.506 1.00 0.00 N ATOM 0 H GLN A 47 -7.834 4.365 1.981 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.971 7.086 2.409 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.334 6.356 2.616 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.893 5.270 3.918 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.194 8.175 4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.873 7.706 4.377 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.453 6.120 6.027 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.442 5.964 7.467 1.00 0.00 H new ATOM 638 N CYS A 48 -6.387 4.813 4.750 1.00 0.00 N ATOM 639 CA CYS A 48 -5.513 4.487 5.870 1.00 0.00 C ATOM 640 C CYS A 48 -4.086 4.957 5.601 1.00 0.00 C ATOM 641 O CYS A 48 -3.606 5.905 6.223 1.00 0.00 O ATOM 642 CB CYS A 48 -5.524 2.979 6.131 1.00 0.00 C ATOM 643 SG CYS A 48 -7.174 2.300 6.498 1.00 0.00 S ATOM 0 H CYS A 48 -7.112 4.120 4.566 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.887 5.005 6.753 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.118 2.467 5.258 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.859 2.761 6.967 1.00 0.00 H new ATOM 648 N LEU A 49 -3.414 4.287 4.671 1.00 0.00 N ATOM 649 CA LEU A 49 -2.042 4.636 4.318 1.00 0.00 C ATOM 650 C LEU A 49 -1.871 6.149 4.230 1.00 0.00 C ATOM 651 O LEU A 49 -1.090 6.740 4.977 1.00 0.00 O ATOM 652 CB LEU A 49 -1.657 3.989 2.987 1.00 0.00 C ATOM 653 CG LEU A 49 -0.194 4.138 2.567 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.729 3.862 3.743 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.125 3.206 1.406 1.00 0.00 C ATOM 0 H LEU A 49 -3.797 3.499 4.148 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.384 4.260 5.101 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.892 2.926 3.041 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.284 4.415 2.204 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.033 5.165 2.238 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.766 3.973 3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.518 4.569 4.545 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.566 2.846 4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.170 3.325 1.120 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.053 2.174 1.708 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.513 3.451 0.557 1.00 0.00 H new ATOM 667 N ARG A 50 -2.606 6.771 3.314 1.00 0.00 N ATOM 668 CA ARG A 50 -2.536 8.215 3.130 1.00 0.00 C ATOM 669 C ARG A 50 -2.559 8.937 4.474 1.00 0.00 C ATOM 670 O ARG A 50 -1.703 9.776 4.754 1.00 0.00 O ATOM 671 CB ARG A 50 -3.699 8.697 2.260 1.00 0.00 C ATOM 672 CG ARG A 50 -3.418 8.614 0.768 1.00 0.00 C ATOM 673 CD ARG A 50 -4.237 9.633 -0.009 1.00 0.00 C ATOM 674 NE ARG A 50 -4.549 9.170 -1.358 1.00 0.00 N ATOM 675 CZ ARG A 50 -4.957 9.972 -2.335 1.00 0.00 C ATOM 676 NH1 ARG A 50 -5.101 11.271 -2.114 1.00 0.00 N ATOM 677 NH2 ARG A 50 -5.222 9.475 -3.537 1.00 0.00 N ATOM 0 H ARG A 50 -3.257 6.297 2.688 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.596 8.446 2.629 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.583 8.102 2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -3.933 9.729 2.520 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.357 8.783 0.586 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.647 7.611 0.408 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -5.164 9.838 0.527 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.687 10.572 -0.066 1.00 0.00 H new ATOM 0 HE ARG A 50 -4.448 8.176 -1.561 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -4.898 11.657 -1.192 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.414 11.885 -2.866 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.112 8.476 -3.711 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -5.535 10.092 -4.286 1.00 0.00 H new ATOM 691 N ASP A 51 -3.544 8.605 5.301 1.00 0.00 N ATOM 692 CA ASP A 51 -3.679 9.221 6.616 1.00 0.00 C ATOM 693 C ASP A 51 -2.353 9.190 7.369 1.00 0.00 C ATOM 694 O ASP A 51 -1.992 10.150 8.050 1.00 0.00 O ATOM 695 CB ASP A 51 -4.758 8.505 7.430 1.00 0.00 C ATOM 696 CG ASP A 51 -5.310 9.369 8.546 1.00 0.00 C ATOM 697 OD1 ASP A 51 -4.550 10.203 9.083 1.00 0.00 O ATOM 698 OD2 ASP A 51 -6.502 9.213 8.883 1.00 0.00 O ATOM 0 H ASP A 51 -4.261 7.913 5.084 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.972 10.261 6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.571 8.208 6.768 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.342 7.591 7.854 1.00 0.00 H new ATOM 703 N SER A 52 -1.632 8.081 7.242 1.00 0.00 N ATOM 704 CA SER A 52 -0.347 7.923 7.914 1.00 0.00 C ATOM 705 C SER A 52 0.702 8.850 7.307 1.00 0.00 C ATOM 706 O SER A 52 1.502 9.454 8.022 1.00 0.00 O ATOM 707 CB SER A 52 0.125 6.470 7.823 1.00 0.00 C ATOM 708 OG SER A 52 0.808 6.232 6.604 1.00 0.00 O ATOM 0 H SER A 52 -1.915 7.278 6.680 1.00 0.00 H new ATOM 0 HA SER A 52 -0.478 8.190 8.963 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.783 6.245 8.662 1.00 0.00 H new ATOM 0 HB3 SER A 52 -0.732 5.800 7.901 1.00 0.00 H new ATOM 0 HG SER A 52 0.158 6.040 5.897 1.00 0.00 H new ATOM 714 N LEU A 53 0.691 8.957 5.983 1.00 0.00 N ATOM 715 CA LEU A 53 1.641 9.810 5.277 1.00 0.00 C ATOM 716 C LEU A 53 1.471 11.269 5.686 1.00 0.00 C ATOM 717 O LEU A 53 2.448 11.968 5.957 1.00 0.00 O ATOM 718 CB LEU A 53 1.459 9.667 3.765 1.00 0.00 C ATOM 719 CG LEU A 53 2.093 8.432 3.126 1.00 0.00 C ATOM 720 CD1 LEU A 53 3.552 8.307 3.538 1.00 0.00 C ATOM 721 CD2 LEU A 53 1.320 7.178 3.508 1.00 0.00 C ATOM 0 H LEU A 53 0.035 8.464 5.377 1.00 0.00 H new ATOM 0 HA LEU A 53 2.648 9.492 5.547 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.391 9.656 3.547 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.873 10.553 3.284 1.00 0.00 H new ATOM 0 HG LEU A 53 2.051 8.545 2.043 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.987 7.422 3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 53 4.099 9.193 3.214 1.00 0.00 H new ATOM 0 HD13 LEU A 53 3.617 8.217 4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.785 6.308 3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.330 7.060 4.592 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.290 7.266 3.162 1.00 0.00 H new ATOM 733 N LYS A 54 0.223 11.724 5.731 1.00 0.00 N ATOM 734 CA LYS A 54 -0.078 13.099 6.111 1.00 0.00 C ATOM 735 C LYS A 54 0.376 13.381 7.540 1.00 0.00 C ATOM 736 O LYS A 54 1.189 14.273 7.778 1.00 0.00 O ATOM 737 CB LYS A 54 -1.578 13.370 5.978 1.00 0.00 C ATOM 738 CG LYS A 54 -2.116 13.140 4.576 1.00 0.00 C ATOM 739 CD LYS A 54 -3.356 13.977 4.311 1.00 0.00 C ATOM 740 CE LYS A 54 -3.000 15.432 4.047 1.00 0.00 C ATOM 741 NZ LYS A 54 -4.131 16.347 4.367 1.00 0.00 N ATOM 0 H LYS A 54 -0.597 11.160 5.509 1.00 0.00 H new ATOM 0 HA LYS A 54 0.466 13.762 5.439 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.118 12.729 6.675 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.780 14.400 6.271 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.346 13.387 3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.354 12.084 4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.894 13.572 3.454 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.028 13.915 5.167 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.130 15.707 4.644 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.720 15.553 3.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.848 17.329 4.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.953 16.101 3.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.382 16.250 5.372 1.00 0.00 H new ATOM 755 N ASN A 55 -0.154 12.613 8.486 1.00 0.00 N ATOM 756 CA ASN A 55 0.198 12.779 9.892 1.00 0.00 C ATOM 757 C ASN A 55 1.646 12.368 10.143 1.00 0.00 C ATOM 758 O ASN A 55 2.503 13.210 10.408 1.00 0.00 O ATOM 759 CB ASN A 55 -0.739 11.953 10.775 1.00 0.00 C ATOM 760 CG ASN A 55 -2.144 12.523 10.820 1.00 0.00 C ATOM 761 OD1 ASN A 55 -2.378 13.659 10.407 1.00 0.00 O ATOM 762 ND2 ASN A 55 -3.086 11.735 11.323 1.00 0.00 N ATOM 0 H ASN A 55 -0.829 11.870 8.305 1.00 0.00 H new ATOM 0 HA ASN A 55 0.089 13.834 10.146 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.777 10.930 10.402 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.335 11.909 11.787 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -4.050 12.064 11.379 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.846 10.800 11.654 1.00 0.00 H new ATOM 769 N ALA A 56 1.909 11.069 10.056 1.00 0.00 N ATOM 770 CA ALA A 56 3.253 10.546 10.271 1.00 0.00 C ATOM 771 C ALA A 56 4.106 10.691 9.015 1.00 0.00 C ATOM 772 O ALA A 56 3.654 11.229 8.005 1.00 0.00 O ATOM 773 CB ALA A 56 3.189 9.088 10.702 1.00 0.00 C ATOM 0 H ALA A 56 1.210 10.359 9.838 1.00 0.00 H new ATOM 0 HA ALA A 56 3.720 11.128 11.065 1.00 0.00 H new ATOM 0 HB1 ALA A 56 4.199 8.710 10.859 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.623 9.007 11.630 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.699 8.500 9.926 1.00 0.00 H new ATOM 779 N ASN A 57 5.343 10.210 9.087 1.00 0.00 N ATOM 780 CA ASN A 57 6.260 10.288 7.955 1.00 0.00 C ATOM 781 C ASN A 57 6.669 8.894 7.489 1.00 0.00 C ATOM 782 O ASN A 57 6.701 8.612 6.291 1.00 0.00 O ATOM 783 CB ASN A 57 7.502 11.096 8.334 1.00 0.00 C ATOM 784 CG ASN A 57 8.180 11.715 7.127 1.00 0.00 C ATOM 785 OD1 ASN A 57 8.029 12.907 6.859 1.00 0.00 O ATOM 786 ND2 ASN A 57 8.931 10.904 6.390 1.00 0.00 N ATOM 0 H ASN A 57 5.733 9.763 9.916 1.00 0.00 H new ATOM 0 HA ASN A 57 5.745 10.789 7.135 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.220 11.884 9.033 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.209 10.448 8.852 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.411 11.263 5.565 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.028 9.922 6.650 1.00 0.00 H new ATOM 793 N THR A 58 6.980 8.024 8.445 1.00 0.00 N ATOM 794 CA THR A 58 7.387 6.659 8.134 1.00 0.00 C ATOM 795 C THR A 58 6.217 5.692 8.272 1.00 0.00 C ATOM 796 O THR A 58 5.151 6.057 8.768 1.00 0.00 O ATOM 797 CB THR A 58 8.535 6.193 9.049 1.00 0.00 C ATOM 798 OG1 THR A 58 8.245 6.531 10.410 1.00 0.00 O ATOM 799 CG2 THR A 58 9.852 6.831 8.632 1.00 0.00 C ATOM 0 H THR A 58 6.958 8.241 9.441 1.00 0.00 H new ATOM 0 HA THR A 58 7.734 6.660 7.101 1.00 0.00 H new ATOM 0 HB THR A 58 8.628 5.111 8.956 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.040 6.377 10.962 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.648 6.487 9.292 1.00 0.00 H new ATOM 0 HG22 THR A 58 10.085 6.548 7.605 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.768 7.916 8.699 1.00 0.00 H new ATOM 807 N CYS A 59 6.423 4.455 7.830 1.00 0.00 N ATOM 808 CA CYS A 59 5.386 3.434 7.904 1.00 0.00 C ATOM 809 C CYS A 59 4.811 3.344 9.315 1.00 0.00 C ATOM 810 O CYS A 59 5.537 3.349 10.309 1.00 0.00 O ATOM 811 CB CYS A 59 5.949 2.074 7.483 1.00 0.00 C ATOM 812 SG CYS A 59 4.726 0.724 7.507 1.00 0.00 S ATOM 0 H CYS A 59 7.299 4.136 7.417 1.00 0.00 H new ATOM 0 HA CYS A 59 4.584 3.715 7.221 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.361 2.159 6.478 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.775 1.814 8.145 1.00 0.00 H new ATOM 817 N PRO A 60 3.475 3.259 9.405 1.00 0.00 N ATOM 818 CA PRO A 60 2.773 3.165 10.688 1.00 0.00 C ATOM 819 C PRO A 60 3.002 1.825 11.378 1.00 0.00 C ATOM 820 O PRO A 60 2.437 1.555 12.438 1.00 0.00 O ATOM 821 CB PRO A 60 1.301 3.321 10.298 1.00 0.00 C ATOM 822 CG PRO A 60 1.233 2.864 8.882 1.00 0.00 C ATOM 823 CD PRO A 60 2.548 3.247 8.261 1.00 0.00 C ATOM 0 HA PRO A 60 3.122 3.913 11.399 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.656 2.720 10.939 1.00 0.00 H new ATOM 0 HB3 PRO A 60 0.973 4.356 10.396 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.074 1.787 8.826 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.402 3.336 8.359 1.00 0.00 H new ATOM 0 HD2 PRO A 60 2.857 2.530 7.501 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.495 4.222 7.777 1.00 0.00 H new ATOM 831 N THR A 61 3.837 0.987 10.771 1.00 0.00 N ATOM 832 CA THR A 61 4.141 -0.325 11.327 1.00 0.00 C ATOM 833 C THR A 61 5.622 -0.447 11.671 1.00 0.00 C ATOM 834 O THR A 61 5.998 -0.462 12.843 1.00 0.00 O ATOM 835 CB THR A 61 3.758 -1.452 10.349 1.00 0.00 C ATOM 836 OG1 THR A 61 2.430 -1.243 9.858 1.00 0.00 O ATOM 837 CG2 THR A 61 3.846 -2.811 11.028 1.00 0.00 C ATOM 0 H THR A 61 4.315 1.194 9.894 1.00 0.00 H new ATOM 0 HA THR A 61 3.550 -0.427 12.237 1.00 0.00 H new ATOM 0 HB THR A 61 4.460 -1.435 9.515 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.194 -1.962 9.236 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.571 -3.591 10.318 1.00 0.00 H new ATOM 0 HG22 THR A 61 4.866 -2.979 11.375 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.164 -2.838 11.878 1.00 0.00 H new ATOM 845 N CYS A 62 6.458 -0.534 10.642 1.00 0.00 N ATOM 846 CA CYS A 62 7.898 -0.654 10.834 1.00 0.00 C ATOM 847 C CYS A 62 8.537 0.718 11.030 1.00 0.00 C ATOM 848 O CYS A 62 9.597 0.838 11.646 1.00 0.00 O ATOM 849 CB CYS A 62 8.536 -1.360 9.636 1.00 0.00 C ATOM 850 SG CYS A 62 8.162 -0.584 8.031 1.00 0.00 S ATOM 0 H CYS A 62 6.163 -0.524 9.666 1.00 0.00 H new ATOM 0 HA CYS A 62 8.072 -1.247 11.732 1.00 0.00 H new ATOM 0 HB2 CYS A 62 9.617 -1.382 9.774 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.196 -2.396 9.615 1.00 0.00 H new ATOM 855 N ARG A 63 7.885 1.749 10.504 1.00 0.00 N ATOM 856 CA ARG A 63 8.390 3.112 10.620 1.00 0.00 C ATOM 857 C ARG A 63 9.747 3.249 9.936 1.00 0.00 C ATOM 858 O ARG A 63 10.699 3.769 10.519 1.00 0.00 O ATOM 859 CB ARG A 63 8.506 3.511 12.092 1.00 0.00 C ATOM 860 CG ARG A 63 7.169 3.579 12.812 1.00 0.00 C ATOM 861 CD ARG A 63 6.556 4.968 12.719 1.00 0.00 C ATOM 862 NE ARG A 63 5.219 5.016 13.305 1.00 0.00 N ATOM 863 CZ ARG A 63 4.591 6.146 13.611 1.00 0.00 C ATOM 864 NH1 ARG A 63 5.176 7.315 13.387 1.00 0.00 N ATOM 865 NH2 ARG A 63 3.375 6.108 14.141 1.00 0.00 N ATOM 0 H ARG A 63 7.006 1.667 9.993 1.00 0.00 H new ATOM 0 HA ARG A 63 7.684 3.778 10.124 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.149 2.795 12.604 1.00 0.00 H new ATOM 0 HB3 ARG A 63 8.995 4.483 12.159 1.00 0.00 H new ATOM 0 HG2 ARG A 63 6.485 2.848 12.381 1.00 0.00 H new ATOM 0 HG3 ARG A 63 7.304 3.309 13.859 1.00 0.00 H new ATOM 0 HD2 ARG A 63 7.201 5.684 13.228 1.00 0.00 H new ATOM 0 HD3 ARG A 63 6.505 5.273 11.674 1.00 0.00 H new ATOM 0 HE ARG A 63 4.741 4.134 13.489 1.00 0.00 H new ATOM 0 HH11 ARG A 63 6.110 7.348 12.979 1.00 0.00 H new ATOM 0 HH12 ARG A 63 4.692 8.181 13.623 1.00 0.00 H new ATOM 0 HH21 ARG A 63 2.922 5.211 14.314 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.894 6.976 14.376 1.00 0.00 H new ATOM 879 N LYS A 64 9.829 2.780 8.696 1.00 0.00 N ATOM 880 CA LYS A 64 11.068 2.850 7.931 1.00 0.00 C ATOM 881 C LYS A 64 10.973 3.909 6.837 1.00 0.00 C ATOM 882 O LYS A 64 9.905 4.132 6.265 1.00 0.00 O ATOM 883 CB LYS A 64 11.387 1.488 7.310 1.00 0.00 C ATOM 884 CG LYS A 64 12.814 1.369 6.804 1.00 0.00 C ATOM 885 CD LYS A 64 12.936 0.306 5.725 1.00 0.00 C ATOM 886 CE LYS A 64 13.216 -1.065 6.322 1.00 0.00 C ATOM 887 NZ LYS A 64 13.836 -1.986 5.330 1.00 0.00 N ATOM 0 H LYS A 64 9.051 2.347 8.199 1.00 0.00 H new ATOM 0 HA LYS A 64 11.871 3.128 8.614 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.207 0.709 8.051 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.701 1.306 6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 64 13.142 2.330 6.408 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.476 1.124 7.634 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.015 0.269 5.143 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.737 0.575 5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.878 -0.958 7.182 1.00 0.00 H new ATOM 0 HE3 LYS A 64 12.285 -1.499 6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 14.011 -2.909 5.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 13.194 -2.108 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.737 -1.585 4.999 1.00 0.00 H new ATOM 901 N LYS A 65 12.096 4.559 6.549 1.00 0.00 N ATOM 902 CA LYS A 65 12.140 5.592 5.522 1.00 0.00 C ATOM 903 C LYS A 65 11.413 5.138 4.261 1.00 0.00 C ATOM 904 O LYS A 65 12.001 4.490 3.393 1.00 0.00 O ATOM 905 CB LYS A 65 13.591 5.945 5.188 1.00 0.00 C ATOM 906 CG LYS A 65 14.368 6.507 6.366 1.00 0.00 C ATOM 907 CD LYS A 65 14.245 8.019 6.445 1.00 0.00 C ATOM 908 CE LYS A 65 13.103 8.439 7.357 1.00 0.00 C ATOM 909 NZ LYS A 65 13.556 8.625 8.764 1.00 0.00 N ATOM 0 H LYS A 65 12.988 4.388 7.013 1.00 0.00 H new ATOM 0 HA LYS A 65 11.637 6.477 5.911 1.00 0.00 H new ATOM 0 HB2 LYS A 65 14.098 5.052 4.822 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.601 6.673 4.377 1.00 0.00 H new ATOM 0 HG2 LYS A 65 14.000 6.062 7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 65 15.419 6.231 6.275 1.00 0.00 H new ATOM 0 HD2 LYS A 65 15.180 8.442 6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 65 14.082 8.424 5.446 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.668 9.368 6.990 1.00 0.00 H new ATOM 0 HE3 LYS A 65 12.317 7.685 7.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 12.749 8.911 9.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.948 7.731 9.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 14.288 9.363 8.798 1.00 0.00 H new ATOM 923 N ILE A 66 10.133 5.482 4.165 1.00 0.00 N ATOM 924 CA ILE A 66 9.328 5.111 3.008 1.00 0.00 C ATOM 925 C ILE A 66 8.954 6.338 2.182 1.00 0.00 C ATOM 926 O ILE A 66 8.456 6.217 1.064 1.00 0.00 O ATOM 927 CB ILE A 66 8.040 4.379 3.430 1.00 0.00 C ATOM 928 CG1 ILE A 66 7.375 5.105 4.601 1.00 0.00 C ATOM 929 CG2 ILE A 66 8.349 2.936 3.801 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.890 4.838 4.711 1.00 0.00 C ATOM 0 H ILE A 66 9.632 6.017 4.874 1.00 0.00 H new ATOM 0 HA ILE A 66 9.937 4.440 2.402 1.00 0.00 H new ATOM 0 HB ILE A 66 7.348 4.377 2.588 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.860 4.802 5.529 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.536 6.177 4.492 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.429 2.431 4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.783 2.424 2.942 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.056 2.917 4.630 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.484 5.384 5.563 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.393 5.167 3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.722 3.770 4.851 1.00 0.00 H new ATOM 942 N ASN A 67 9.200 7.518 2.741 1.00 0.00 N ATOM 943 CA ASN A 67 8.891 8.768 2.056 1.00 0.00 C ATOM 944 C ASN A 67 10.128 9.328 1.362 1.00 0.00 C ATOM 945 O ASN A 67 11.073 9.771 2.016 1.00 0.00 O ATOM 946 CB ASN A 67 8.339 9.794 3.048 1.00 0.00 C ATOM 947 CG ASN A 67 6.978 9.402 3.589 1.00 0.00 C ATOM 948 OD1 ASN A 67 6.505 8.289 3.362 1.00 0.00 O ATOM 949 ND2 ASN A 67 6.341 10.319 4.308 1.00 0.00 N ATOM 0 H ASN A 67 9.612 7.635 3.667 1.00 0.00 H new ATOM 0 HA ASN A 67 8.135 8.562 1.299 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.038 9.906 3.877 1.00 0.00 H new ATOM 0 HB3 ASN A 67 8.266 10.765 2.559 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.421 10.113 4.697 1.00 0.00 H new ATOM 0 HD22 ASN A 67 6.772 11.229 4.471 1.00 0.00 H new ATOM 956 N HIS A 68 10.115 9.306 0.033 1.00 0.00 N ATOM 957 CA HIS A 68 11.236 9.813 -0.751 1.00 0.00 C ATOM 958 C HIS A 68 11.052 11.295 -1.067 1.00 0.00 C ATOM 959 O HIS A 68 11.980 12.091 -0.926 1.00 0.00 O ATOM 960 CB HIS A 68 11.380 9.017 -2.048 1.00 0.00 C ATOM 961 CG HIS A 68 10.116 8.942 -2.848 1.00 0.00 C ATOM 962 ND1 HIS A 68 9.003 8.190 -2.677 1.00 0.00 N flip ATOM 963 CD2 HIS A 68 9.894 9.700 -3.978 1.00 0.00 C flip ATOM 964 CE1 HIS A 68 8.138 8.506 -3.695 1.00 0.00 C flip ATOM 965 NE2 HIS A 68 8.699 9.420 -4.466 1.00 0.00 N flip ATOM 0 H HIS A 68 9.341 8.943 -0.523 1.00 0.00 H new ATOM 0 HA HIS A 68 12.144 9.696 -0.159 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.160 9.471 -2.659 1.00 0.00 H new ATOM 0 HB3 HIS A 68 11.710 8.006 -1.809 1.00 0.00 H new ATOM 0 HD2 HIS A 68 10.589 10.412 -4.399 1.00 0.00 H new ATOM 0 HE1 HIS A 68 7.158 8.077 -3.842 1.00 0.00 H new ATOM 0 HE2 HIS A 68 8.281 9.838 -5.297 1.00 0.00 H new ATOM 973 N LYS A 69 9.848 11.658 -1.496 1.00 0.00 N ATOM 974 CA LYS A 69 9.540 13.043 -1.832 1.00 0.00 C ATOM 975 C LYS A 69 8.824 13.737 -0.678 1.00 0.00 C ATOM 976 O LYS A 69 9.326 14.740 -0.174 1.00 0.00 O ATOM 977 CB LYS A 69 8.676 13.104 -3.093 1.00 0.00 C ATOM 978 CG LYS A 69 8.866 14.376 -3.900 1.00 0.00 C ATOM 979 CD LYS A 69 7.616 14.728 -4.689 1.00 0.00 C ATOM 980 CE LYS A 69 7.903 15.783 -5.747 1.00 0.00 C ATOM 981 NZ LYS A 69 8.257 17.096 -5.139 1.00 0.00 N ATOM 0 H LYS A 69 9.069 11.011 -1.619 1.00 0.00 H new ATOM 0 HA LYS A 69 10.480 13.563 -2.018 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.908 12.246 -3.724 1.00 0.00 H new ATOM 0 HB3 LYS A 69 7.627 13.017 -2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 69 9.118 15.198 -3.231 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.706 14.252 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 69 7.221 13.831 -5.166 1.00 0.00 H new ATOM 0 HD3 LYS A 69 6.846 15.093 -4.009 1.00 0.00 H new ATOM 0 HE2 LYS A 69 8.721 15.446 -6.384 1.00 0.00 H new ATOM 0 HE3 LYS A 69 7.029 15.903 -6.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 8.445 17.788 -5.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 7.467 17.431 -4.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.106 16.987 -4.548 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -7.008 0.101 6.409 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.156 -1.142 7.081 1.00 0.00 ZN