USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=17 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+ -118:sc= 0.109 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -59:sc= 0.848 USER MOD Single : A 17 SER OG : rot 35:sc= 0.672 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= -1.29 K(o=-1.3,f=-6.5!) USER MOD Single : A 31 ASN : amide:sc= -0.1 X(o=-0.1,f=-0.18) USER MOD Single : A 37 SER OG : rot 180:sc= -0.174 USER MOD Single : A 38 THR OG1 : rot 117:sc= 1.33 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.84 K(o=-0.84,f=-1.6!) USER MOD Single : A 52 SER OG : rot -78:sc= 0.687 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 57 ASN : amide:sc= -0.293 X(o=-0.29,f=-0.75) USER MOD Single : A 58 THR OG1 : rot -140:sc= -0.847 USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.0153 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= 0 X(o=0,f=0) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.841 -2.996 -1.545 1.00 0.00 N ATOM 2 CA GLY A 1 -21.764 -4.077 -1.254 1.00 0.00 C ATOM 3 C GLY A 1 -21.837 -5.094 -2.376 1.00 0.00 C ATOM 4 O GLY A 1 -21.231 -4.909 -3.431 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.075 -2.995 -0.842 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.439 -3.129 -2.495 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.347 -2.088 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.457 -4.576 -0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.757 -3.665 -1.076 1.00 0.00 H new ATOM 8 N SER A 2 -22.580 -6.172 -2.148 1.00 0.00 N ATOM 9 CA SER A 2 -22.726 -7.225 -3.146 1.00 0.00 C ATOM 10 C SER A 2 -24.109 -7.866 -3.062 1.00 0.00 C ATOM 11 O SER A 2 -24.510 -8.367 -2.012 1.00 0.00 O ATOM 12 CB SER A 2 -21.646 -8.291 -2.955 1.00 0.00 C ATOM 13 OG SER A 2 -21.512 -9.096 -4.114 1.00 0.00 O ATOM 0 H SER A 2 -23.090 -6.339 -1.281 1.00 0.00 H new ATOM 0 HA SER A 2 -22.612 -6.775 -4.132 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.693 -7.812 -2.730 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.897 -8.918 -2.100 1.00 0.00 H new ATOM 0 HG SER A 2 -20.814 -9.768 -3.967 1.00 0.00 H new ATOM 19 N SER A 3 -24.833 -7.844 -4.176 1.00 0.00 N ATOM 20 CA SER A 3 -26.172 -8.418 -4.229 1.00 0.00 C ATOM 21 C SER A 3 -26.155 -9.877 -3.784 1.00 0.00 C ATOM 22 O SER A 3 -25.336 -10.670 -4.247 1.00 0.00 O ATOM 23 CB SER A 3 -26.739 -8.312 -5.646 1.00 0.00 C ATOM 24 OG SER A 3 -28.057 -8.830 -5.707 1.00 0.00 O ATOM 0 H SER A 3 -24.515 -7.435 -5.054 1.00 0.00 H new ATOM 0 HA SER A 3 -26.809 -7.855 -3.547 1.00 0.00 H new ATOM 0 HB2 SER A 3 -26.739 -7.269 -5.964 1.00 0.00 H new ATOM 0 HB3 SER A 3 -26.098 -8.857 -6.339 1.00 0.00 H new ATOM 0 HG SER A 3 -28.398 -8.749 -6.622 1.00 0.00 H new ATOM 30 N GLY A 4 -27.067 -10.225 -2.881 1.00 0.00 N ATOM 31 CA GLY A 4 -27.141 -11.587 -2.387 1.00 0.00 C ATOM 32 C GLY A 4 -27.541 -12.574 -3.466 1.00 0.00 C ATOM 33 O GLY A 4 -28.396 -12.279 -4.300 1.00 0.00 O ATOM 0 H GLY A 4 -27.756 -9.587 -2.483 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.173 -11.875 -1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -27.861 -11.635 -1.570 1.00 0.00 H new ATOM 37 N SER A 5 -26.919 -13.749 -3.451 1.00 0.00 N ATOM 38 CA SER A 5 -27.211 -14.781 -4.439 1.00 0.00 C ATOM 39 C SER A 5 -27.225 -16.163 -3.793 1.00 0.00 C ATOM 40 O SER A 5 -26.357 -16.491 -2.984 1.00 0.00 O ATOM 41 CB SER A 5 -26.179 -14.743 -5.567 1.00 0.00 C ATOM 42 OG SER A 5 -26.190 -13.489 -6.226 1.00 0.00 O ATOM 0 H SER A 5 -26.210 -14.010 -2.766 1.00 0.00 H new ATOM 0 HA SER A 5 -28.199 -14.583 -4.854 1.00 0.00 H new ATOM 0 HB2 SER A 5 -25.186 -14.936 -5.162 1.00 0.00 H new ATOM 0 HB3 SER A 5 -26.390 -15.536 -6.284 1.00 0.00 H new ATOM 0 HG SER A 5 -25.520 -13.490 -6.942 1.00 0.00 H new ATOM 48 N SER A 6 -28.217 -16.970 -4.156 1.00 0.00 N ATOM 49 CA SER A 6 -28.348 -18.315 -3.610 1.00 0.00 C ATOM 50 C SER A 6 -27.208 -19.209 -4.089 1.00 0.00 C ATOM 51 O SER A 6 -26.524 -18.893 -5.061 1.00 0.00 O ATOM 52 CB SER A 6 -29.692 -18.924 -4.013 1.00 0.00 C ATOM 53 OG SER A 6 -29.780 -19.080 -5.419 1.00 0.00 O ATOM 0 H SER A 6 -28.942 -16.715 -4.827 1.00 0.00 H new ATOM 0 HA SER A 6 -28.300 -18.245 -2.523 1.00 0.00 H new ATOM 0 HB2 SER A 6 -29.816 -19.892 -3.528 1.00 0.00 H new ATOM 0 HB3 SER A 6 -30.504 -18.286 -3.663 1.00 0.00 H new ATOM 0 HG SER A 6 -30.647 -19.473 -5.651 1.00 0.00 H new ATOM 59 N GLY A 7 -27.010 -20.327 -3.398 1.00 0.00 N ATOM 60 CA GLY A 7 -25.953 -21.250 -3.767 1.00 0.00 C ATOM 61 C GLY A 7 -24.938 -21.443 -2.657 1.00 0.00 C ATOM 62 O GLY A 7 -25.069 -20.865 -1.578 1.00 0.00 O ATOM 0 H GLY A 7 -27.563 -20.610 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -26.391 -22.214 -4.026 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -25.446 -20.880 -4.658 1.00 0.00 H new ATOM 66 N THR A 8 -23.923 -22.260 -2.921 1.00 0.00 N ATOM 67 CA THR A 8 -22.884 -22.530 -1.935 1.00 0.00 C ATOM 68 C THR A 8 -21.495 -22.371 -2.543 1.00 0.00 C ATOM 69 O THR A 8 -21.154 -23.039 -3.519 1.00 0.00 O ATOM 70 CB THR A 8 -23.017 -23.949 -1.352 1.00 0.00 C ATOM 71 OG1 THR A 8 -24.288 -24.097 -0.708 1.00 0.00 O ATOM 72 CG2 THR A 8 -21.903 -24.232 -0.357 1.00 0.00 C ATOM 0 H THR A 8 -23.798 -22.746 -3.809 1.00 0.00 H new ATOM 0 HA THR A 8 -23.013 -21.803 -1.133 1.00 0.00 H new ATOM 0 HB THR A 8 -22.940 -24.663 -2.172 1.00 0.00 H new ATOM 0 HG1 THR A 8 -24.366 -25.003 -0.341 1.00 0.00 H new ATOM 0 HG21 THR A 8 -22.018 -25.240 0.041 1.00 0.00 H new ATOM 0 HG22 THR A 8 -20.938 -24.148 -0.857 1.00 0.00 H new ATOM 0 HG23 THR A 8 -21.953 -23.512 0.459 1.00 0.00 H new ATOM 80 N GLY A 9 -20.696 -21.482 -1.961 1.00 0.00 N ATOM 81 CA GLY A 9 -19.353 -21.253 -2.459 1.00 0.00 C ATOM 82 C GLY A 9 -18.293 -21.506 -1.406 1.00 0.00 C ATOM 83 O GLY A 9 -18.423 -21.063 -0.264 1.00 0.00 O ATOM 0 H GLY A 9 -20.955 -20.916 -1.153 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -19.171 -21.901 -3.316 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -19.271 -20.226 -2.813 1.00 0.00 H new ATOM 87 N LEU A 10 -17.240 -22.220 -1.788 1.00 0.00 N ATOM 88 CA LEU A 10 -16.153 -22.533 -0.867 1.00 0.00 C ATOM 89 C LEU A 10 -14.841 -21.918 -1.345 1.00 0.00 C ATOM 90 O LEU A 10 -13.994 -22.605 -1.917 1.00 0.00 O ATOM 91 CB LEU A 10 -15.997 -24.048 -0.727 1.00 0.00 C ATOM 92 CG LEU A 10 -17.010 -24.745 0.183 1.00 0.00 C ATOM 93 CD1 LEU A 10 -18.364 -24.843 -0.502 1.00 0.00 C ATOM 94 CD2 LEU A 10 -16.509 -26.127 0.578 1.00 0.00 C ATOM 0 H LEU A 10 -17.116 -22.593 -2.729 1.00 0.00 H new ATOM 0 HA LEU A 10 -16.400 -22.108 0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -16.063 -24.493 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.996 -24.257 -0.350 1.00 0.00 H new ATOM 0 HG LEU A 10 -17.126 -24.150 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -19.072 -25.342 0.160 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -18.728 -23.842 -0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -18.265 -25.416 -1.424 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -17.242 -26.608 1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -16.364 -26.731 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.562 -26.033 1.110 1.00 0.00 H new ATOM 106 N ARG A 11 -14.679 -20.621 -1.104 1.00 0.00 N ATOM 107 CA ARG A 11 -13.470 -19.914 -1.508 1.00 0.00 C ATOM 108 C ARG A 11 -12.881 -19.132 -0.338 1.00 0.00 C ATOM 109 O ARG A 11 -13.595 -18.651 0.542 1.00 0.00 O ATOM 110 CB ARG A 11 -13.773 -18.965 -2.669 1.00 0.00 C ATOM 111 CG ARG A 11 -14.308 -19.668 -3.906 1.00 0.00 C ATOM 112 CD ARG A 11 -15.826 -19.758 -3.882 1.00 0.00 C ATOM 113 NE ARG A 11 -16.455 -18.453 -4.067 1.00 0.00 N ATOM 114 CZ ARG A 11 -16.430 -17.780 -5.212 1.00 0.00 C ATOM 115 NH1 ARG A 11 -15.812 -18.288 -6.270 1.00 0.00 N ATOM 116 NH2 ARG A 11 -17.025 -16.598 -5.302 1.00 0.00 N ATOM 0 H ARG A 11 -15.370 -20.039 -0.631 1.00 0.00 H new ATOM 0 HA ARG A 11 -12.738 -20.653 -1.833 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -14.500 -18.223 -2.340 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -12.864 -18.425 -2.933 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -13.988 -19.130 -4.799 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -13.884 -20.670 -3.969 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.161 -20.436 -4.667 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.149 -20.185 -2.932 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.940 -18.035 -3.273 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.355 -19.197 -6.206 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.794 -17.769 -7.148 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.503 -16.204 -4.491 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -17.005 -16.083 -6.182 1.00 0.00 H new ATOM 130 N PRO A 12 -11.546 -19.000 -0.326 1.00 0.00 N ATOM 131 CA PRO A 12 -10.831 -18.277 0.730 1.00 0.00 C ATOM 132 C PRO A 12 -11.077 -16.773 0.671 1.00 0.00 C ATOM 133 O PRO A 12 -11.812 -16.288 -0.189 1.00 0.00 O ATOM 134 CB PRO A 12 -9.361 -18.590 0.442 1.00 0.00 C ATOM 135 CG PRO A 12 -9.317 -18.895 -1.016 1.00 0.00 C ATOM 136 CD PRO A 12 -10.632 -19.547 -1.342 1.00 0.00 C ATOM 0 HA PRO A 12 -11.158 -18.580 1.725 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.720 -17.743 0.689 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.013 -19.436 1.034 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.176 -17.986 -1.601 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.484 -19.557 -1.251 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.962 -19.303 -2.352 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.568 -20.633 -1.281 1.00 0.00 H new ATOM 144 N SER A 13 -10.456 -16.040 1.590 1.00 0.00 N ATOM 145 CA SER A 13 -10.610 -14.591 1.644 1.00 0.00 C ATOM 146 C SER A 13 -9.342 -13.892 1.164 1.00 0.00 C ATOM 147 O SER A 13 -8.246 -14.442 1.251 1.00 0.00 O ATOM 148 CB SER A 13 -10.944 -14.145 3.069 1.00 0.00 C ATOM 149 OG SER A 13 -11.722 -12.961 3.064 1.00 0.00 O ATOM 0 H SER A 13 -9.842 -16.426 2.307 1.00 0.00 H new ATOM 0 HA SER A 13 -11.430 -14.313 0.982 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.486 -14.938 3.584 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.022 -13.976 3.626 1.00 0.00 H new ATOM 0 HG SER A 13 -11.923 -12.698 3.986 1.00 0.00 H new ATOM 155 N GLY A 14 -9.502 -12.673 0.656 1.00 0.00 N ATOM 156 CA GLY A 14 -8.363 -11.917 0.169 1.00 0.00 C ATOM 157 C GLY A 14 -7.110 -12.168 0.984 1.00 0.00 C ATOM 158 O GLY A 14 -7.177 -12.363 2.198 1.00 0.00 O ATOM 0 H GLY A 14 -10.400 -12.196 0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.174 -12.180 -0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.600 -10.853 0.191 1.00 0.00 H new ATOM 162 N THR A 15 -5.960 -12.165 0.315 1.00 0.00 N ATOM 163 CA THR A 15 -4.686 -12.397 0.984 1.00 0.00 C ATOM 164 C THR A 15 -4.064 -11.087 1.452 1.00 0.00 C ATOM 165 O THR A 15 -2.853 -10.891 1.349 1.00 0.00 O ATOM 166 CB THR A 15 -3.691 -13.124 0.060 1.00 0.00 C ATOM 167 OG1 THR A 15 -2.489 -13.428 0.777 1.00 0.00 O ATOM 168 CG2 THR A 15 -3.360 -12.272 -1.156 1.00 0.00 C ATOM 0 H THR A 15 -5.886 -12.004 -0.690 1.00 0.00 H new ATOM 0 HA THR A 15 -4.893 -13.026 1.849 1.00 0.00 H new ATOM 0 HB THR A 15 -4.155 -14.050 -0.280 1.00 0.00 H new ATOM 0 HG1 THR A 15 -2.090 -12.598 1.113 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.656 -12.806 -1.794 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.273 -12.067 -1.716 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.914 -11.332 -0.831 1.00 0.00 H new ATOM 176 N VAL A 16 -4.900 -10.191 1.968 1.00 0.00 N ATOM 177 CA VAL A 16 -4.432 -8.899 2.454 1.00 0.00 C ATOM 178 C VAL A 16 -4.739 -8.725 3.937 1.00 0.00 C ATOM 179 O VAL A 16 -5.490 -9.505 4.521 1.00 0.00 O ATOM 180 CB VAL A 16 -5.072 -7.738 1.669 1.00 0.00 C ATOM 181 CG1 VAL A 16 -4.652 -7.786 0.208 1.00 0.00 C ATOM 182 CG2 VAL A 16 -6.587 -7.780 1.798 1.00 0.00 C ATOM 0 H VAL A 16 -5.905 -10.337 2.060 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.353 -8.877 2.304 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.720 -6.798 2.093 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.114 -6.958 -0.331 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.567 -7.704 0.138 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.974 -8.730 -0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.023 -6.953 1.238 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.960 -8.724 1.401 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.865 -7.693 2.848 1.00 0.00 H new ATOM 192 N SER A 17 -4.152 -7.696 4.540 1.00 0.00 N ATOM 193 CA SER A 17 -4.360 -7.421 5.957 1.00 0.00 C ATOM 194 C SER A 17 -3.802 -6.051 6.332 1.00 0.00 C ATOM 195 O SER A 17 -2.593 -5.823 6.272 1.00 0.00 O ATOM 196 CB SER A 17 -3.700 -8.505 6.811 1.00 0.00 C ATOM 197 OG SER A 17 -2.299 -8.537 6.601 1.00 0.00 O ATOM 0 H SER A 17 -3.529 -7.039 4.070 1.00 0.00 H new ATOM 0 HA SER A 17 -5.433 -7.422 6.148 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.909 -8.320 7.865 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.130 -9.477 6.567 1.00 0.00 H new ATOM 0 HG SER A 17 -1.971 -7.627 6.440 1.00 0.00 H new ATOM 203 N CYS A 18 -4.691 -5.143 6.720 1.00 0.00 N ATOM 204 CA CYS A 18 -4.289 -3.796 7.105 1.00 0.00 C ATOM 205 C CYS A 18 -4.363 -3.618 8.619 1.00 0.00 C ATOM 206 O CYS A 18 -5.422 -3.744 9.233 1.00 0.00 O ATOM 207 CB CYS A 18 -5.178 -2.759 6.415 1.00 0.00 C ATOM 208 SG CYS A 18 -4.842 -1.040 6.915 1.00 0.00 S ATOM 0 H CYS A 18 -5.695 -5.316 6.776 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.256 -3.648 6.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.047 -2.844 5.336 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.221 -2.991 6.629 1.00 0.00 H new ATOM 213 N PRO A 19 -3.210 -3.318 9.236 1.00 0.00 N ATOM 214 CA PRO A 19 -3.117 -3.116 10.685 1.00 0.00 C ATOM 215 C PRO A 19 -3.806 -1.832 11.136 1.00 0.00 C ATOM 216 O PRO A 19 -4.042 -1.630 12.328 1.00 0.00 O ATOM 217 CB PRO A 19 -1.610 -3.029 10.935 1.00 0.00 C ATOM 218 CG PRO A 19 -1.037 -2.564 9.641 1.00 0.00 C ATOM 219 CD PRO A 19 -1.909 -3.153 8.567 1.00 0.00 C ATOM 0 HA PRO A 19 -3.610 -3.914 11.240 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.382 -2.332 11.742 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.200 -3.997 11.224 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.031 -1.475 9.586 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.004 -2.895 9.530 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.983 -2.493 7.702 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.518 -4.105 8.209 1.00 0.00 H new ATOM 227 N ILE A 20 -4.127 -0.970 10.178 1.00 0.00 N ATOM 228 CA ILE A 20 -4.790 0.293 10.478 1.00 0.00 C ATOM 229 C ILE A 20 -6.265 0.076 10.800 1.00 0.00 C ATOM 230 O ILE A 20 -6.699 0.269 11.935 1.00 0.00 O ATOM 231 CB ILE A 20 -4.673 1.284 9.305 1.00 0.00 C ATOM 232 CG1 ILE A 20 -3.237 1.314 8.777 1.00 0.00 C ATOM 233 CG2 ILE A 20 -5.113 2.674 9.739 1.00 0.00 C ATOM 234 CD1 ILE A 20 -2.295 2.130 9.635 1.00 0.00 C ATOM 0 H ILE A 20 -3.939 -1.123 9.187 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.288 0.714 11.349 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.330 0.952 8.501 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.862 0.293 8.710 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.239 1.720 7.766 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.024 3.363 8.899 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.150 2.640 10.072 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.480 3.017 10.557 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.295 2.107 9.201 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.646 3.161 9.682 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.264 1.711 10.641 1.00 0.00 H new ATOM 246 N CYS A 21 -7.031 -0.329 9.792 1.00 0.00 N ATOM 247 CA CYS A 21 -8.458 -0.574 9.966 1.00 0.00 C ATOM 248 C CYS A 21 -8.707 -1.987 10.486 1.00 0.00 C ATOM 249 O CYS A 21 -9.763 -2.274 11.049 1.00 0.00 O ATOM 250 CB CYS A 21 -9.197 -0.368 8.643 1.00 0.00 C ATOM 251 SG CYS A 21 -8.591 -1.416 7.281 1.00 0.00 S ATOM 0 H CYS A 21 -6.687 -0.494 8.846 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.837 0.137 10.700 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.257 -0.568 8.797 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.109 0.678 8.349 1.00 0.00 H new ATOM 256 N MET A 22 -7.728 -2.864 10.293 1.00 0.00 N ATOM 257 CA MET A 22 -7.840 -4.246 10.744 1.00 0.00 C ATOM 258 C MET A 22 -9.115 -4.890 10.209 1.00 0.00 C ATOM 259 O MET A 22 -9.878 -5.497 10.961 1.00 0.00 O ATOM 260 CB MET A 22 -7.827 -4.309 12.273 1.00 0.00 C ATOM 261 CG MET A 22 -6.429 -4.286 12.870 1.00 0.00 C ATOM 262 SD MET A 22 -6.419 -4.672 14.631 1.00 0.00 S ATOM 263 CE MET A 22 -5.770 -6.341 14.608 1.00 0.00 C ATOM 0 H MET A 22 -6.848 -2.642 9.827 1.00 0.00 H new ATOM 0 HA MET A 22 -6.984 -4.799 10.357 1.00 0.00 H new ATOM 0 HB2 MET A 22 -8.396 -3.467 12.668 1.00 0.00 H new ATOM 0 HB3 MET A 22 -8.336 -5.217 12.595 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.801 -5.003 12.341 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.988 -3.301 12.715 1.00 0.00 H new ATOM 0 HE1 MET A 22 -5.704 -6.720 15.628 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.433 -6.981 14.025 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.778 -6.339 14.157 1.00 0.00 H new ATOM 273 N ASP A 23 -9.338 -4.755 8.906 1.00 0.00 N ATOM 274 CA ASP A 23 -10.520 -5.325 8.270 1.00 0.00 C ATOM 275 C ASP A 23 -10.126 -6.305 7.169 1.00 0.00 C ATOM 276 O ASP A 23 -8.950 -6.437 6.834 1.00 0.00 O ATOM 277 CB ASP A 23 -11.400 -4.215 7.692 1.00 0.00 C ATOM 278 CG ASP A 23 -12.262 -3.551 8.747 1.00 0.00 C ATOM 279 OD1 ASP A 23 -12.956 -4.276 9.488 1.00 0.00 O ATOM 280 OD2 ASP A 23 -12.242 -2.304 8.830 1.00 0.00 O ATOM 0 H ASP A 23 -8.716 -4.256 8.270 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.085 -5.867 9.029 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.768 -3.464 7.218 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.040 -4.631 6.913 1.00 0.00 H new ATOM 285 N GLY A 24 -11.119 -6.991 6.611 1.00 0.00 N ATOM 286 CA GLY A 24 -10.855 -7.950 5.555 1.00 0.00 C ATOM 287 C GLY A 24 -10.501 -7.283 4.240 1.00 0.00 C ATOM 288 O GLY A 24 -10.086 -6.125 4.216 1.00 0.00 O ATOM 0 H GLY A 24 -12.101 -6.900 6.872 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.038 -8.604 5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.733 -8.581 5.414 1.00 0.00 H new ATOM 292 N TYR A 25 -10.664 -8.016 3.144 1.00 0.00 N ATOM 293 CA TYR A 25 -10.355 -7.490 1.820 1.00 0.00 C ATOM 294 C TYR A 25 -11.578 -6.821 1.200 1.00 0.00 C ATOM 295 O TYR A 25 -11.486 -5.728 0.643 1.00 0.00 O ATOM 296 CB TYR A 25 -9.855 -8.610 0.907 1.00 0.00 C ATOM 297 CG TYR A 25 -10.056 -8.327 -0.565 1.00 0.00 C ATOM 298 CD1 TYR A 25 -9.113 -7.609 -1.290 1.00 0.00 C ATOM 299 CD2 TYR A 25 -11.190 -8.777 -1.230 1.00 0.00 C ATOM 300 CE1 TYR A 25 -9.293 -7.348 -2.634 1.00 0.00 C ATOM 301 CE2 TYR A 25 -11.378 -8.521 -2.575 1.00 0.00 C ATOM 302 CZ TYR A 25 -10.427 -7.807 -3.272 1.00 0.00 C ATOM 303 OH TYR A 25 -10.611 -7.549 -4.611 1.00 0.00 O ATOM 0 H TYR A 25 -11.008 -8.976 3.147 1.00 0.00 H new ATOM 0 HA TYR A 25 -9.570 -6.741 1.929 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.794 -8.774 1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -10.371 -9.535 1.164 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.224 -7.249 -0.794 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.937 -9.336 -0.687 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.550 -6.788 -3.183 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.265 -8.878 -3.077 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.459 -7.942 -4.906 1.00 0.00 H new ATOM 313 N SER A 26 -12.724 -7.487 1.303 1.00 0.00 N ATOM 314 CA SER A 26 -13.967 -6.960 0.751 1.00 0.00 C ATOM 315 C SER A 26 -14.416 -5.717 1.512 1.00 0.00 C ATOM 316 O SER A 26 -14.965 -4.783 0.928 1.00 0.00 O ATOM 317 CB SER A 26 -15.063 -8.026 0.799 1.00 0.00 C ATOM 318 OG SER A 26 -16.123 -7.708 -0.086 1.00 0.00 O ATOM 0 H SER A 26 -12.817 -8.392 1.763 1.00 0.00 H new ATOM 0 HA SER A 26 -13.786 -6.682 -0.287 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.643 -8.996 0.534 1.00 0.00 H new ATOM 0 HB3 SER A 26 -15.447 -8.112 1.815 1.00 0.00 H new ATOM 0 HG SER A 26 -16.810 -8.405 -0.038 1.00 0.00 H new ATOM 324 N GLU A 27 -14.177 -5.713 2.820 1.00 0.00 N ATOM 325 CA GLU A 27 -14.558 -4.585 3.662 1.00 0.00 C ATOM 326 C GLU A 27 -13.767 -3.335 3.287 1.00 0.00 C ATOM 327 O GLU A 27 -14.198 -2.212 3.552 1.00 0.00 O ATOM 328 CB GLU A 27 -14.331 -4.922 5.137 1.00 0.00 C ATOM 329 CG GLU A 27 -15.336 -5.915 5.696 1.00 0.00 C ATOM 330 CD GLU A 27 -16.566 -5.240 6.271 1.00 0.00 C ATOM 331 OE1 GLU A 27 -16.501 -4.024 6.548 1.00 0.00 O ATOM 332 OE2 GLU A 27 -17.594 -5.928 6.443 1.00 0.00 O ATOM 0 H GLU A 27 -13.722 -6.477 3.319 1.00 0.00 H new ATOM 0 HA GLU A 27 -15.617 -4.386 3.501 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -13.326 -5.327 5.258 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -14.377 -4.003 5.722 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -15.639 -6.603 4.906 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.858 -6.512 6.472 1.00 0.00 H new ATOM 339 N ILE A 28 -12.608 -3.538 2.669 1.00 0.00 N ATOM 340 CA ILE A 28 -11.758 -2.428 2.257 1.00 0.00 C ATOM 341 C ILE A 28 -12.117 -1.952 0.854 1.00 0.00 C ATOM 342 O ILE A 28 -12.010 -0.766 0.543 1.00 0.00 O ATOM 343 CB ILE A 28 -10.268 -2.819 2.289 1.00 0.00 C ATOM 344 CG1 ILE A 28 -9.837 -3.153 3.719 1.00 0.00 C ATOM 345 CG2 ILE A 28 -9.414 -1.695 1.721 1.00 0.00 C ATOM 346 CD1 ILE A 28 -8.591 -4.008 3.790 1.00 0.00 C ATOM 0 H ILE A 28 -12.236 -4.461 2.443 1.00 0.00 H new ATOM 0 HA ILE A 28 -11.929 -1.619 2.967 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.126 -3.705 1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.663 -2.225 4.264 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -10.652 -3.671 4.224 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.364 -1.986 1.750 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -9.708 -1.500 0.690 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -9.557 -0.793 2.316 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.344 -4.205 4.833 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.767 -4.952 3.274 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.762 -3.484 3.314 1.00 0.00 H new ATOM 358 N VAL A 29 -12.545 -2.886 0.009 1.00 0.00 N ATOM 359 CA VAL A 29 -12.923 -2.561 -1.361 1.00 0.00 C ATOM 360 C VAL A 29 -14.434 -2.632 -1.545 1.00 0.00 C ATOM 361 O VAL A 29 -14.925 -2.825 -2.657 1.00 0.00 O ATOM 362 CB VAL A 29 -12.249 -3.511 -2.369 1.00 0.00 C ATOM 363 CG1 VAL A 29 -10.767 -3.192 -2.496 1.00 0.00 C ATOM 364 CG2 VAL A 29 -12.457 -4.960 -1.956 1.00 0.00 C ATOM 0 H VAL A 29 -12.638 -3.873 0.250 1.00 0.00 H new ATOM 0 HA VAL A 29 -12.584 -1.542 -1.550 1.00 0.00 H new ATOM 0 HB VAL A 29 -12.712 -3.365 -3.345 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -10.308 -3.874 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -10.644 -2.166 -2.842 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.285 -3.308 -1.525 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -11.974 -5.617 -2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -12.022 -5.123 -0.970 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -13.524 -5.179 -1.922 1.00 0.00 H new ATOM 374 N GLN A 30 -15.167 -2.473 -0.448 1.00 0.00 N ATOM 375 CA GLN A 30 -16.624 -2.519 -0.489 1.00 0.00 C ATOM 376 C GLN A 30 -17.193 -1.231 -1.075 1.00 0.00 C ATOM 377 O GLN A 30 -18.100 -0.627 -0.505 1.00 0.00 O ATOM 378 CB GLN A 30 -17.187 -2.747 0.915 1.00 0.00 C ATOM 379 CG GLN A 30 -16.762 -1.690 1.921 1.00 0.00 C ATOM 380 CD GLN A 30 -17.398 -1.891 3.282 1.00 0.00 C ATOM 381 OE1 GLN A 30 -17.056 -2.824 4.009 1.00 0.00 O ATOM 382 NE2 GLN A 30 -18.330 -1.013 3.636 1.00 0.00 N ATOM 0 H GLN A 30 -14.776 -2.311 0.480 1.00 0.00 H new ATOM 0 HA GLN A 30 -16.919 -3.349 -1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -18.275 -2.769 0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -16.866 -3.726 1.272 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -15.677 -1.708 2.025 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -17.029 -0.704 1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -18.583 -0.255 3.003 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -18.793 -1.097 4.541 1.00 0.00 H new ATOM 391 N ASN A 31 -16.652 -0.816 -2.216 1.00 0.00 N ATOM 392 CA ASN A 31 -17.105 0.401 -2.878 1.00 0.00 C ATOM 393 C ASN A 31 -16.704 1.637 -2.079 1.00 0.00 C ATOM 394 O ASN A 31 -17.454 2.609 -2.001 1.00 0.00 O ATOM 395 CB ASN A 31 -18.624 0.370 -3.064 1.00 0.00 C ATOM 396 CG ASN A 31 -19.095 1.338 -4.132 1.00 0.00 C ATOM 397 OD1 ASN A 31 -19.641 2.399 -3.828 1.00 0.00 O ATOM 398 ND2 ASN A 31 -18.886 0.975 -5.393 1.00 0.00 N ATOM 0 H ASN A 31 -15.899 -1.305 -2.701 1.00 0.00 H new ATOM 0 HA ASN A 31 -16.627 0.452 -3.856 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -18.934 -0.640 -3.331 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -19.108 0.613 -2.118 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -19.182 1.585 -6.155 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -18.430 0.086 -5.599 1.00 0.00 H new ATOM 405 N GLY A 32 -15.515 1.592 -1.486 1.00 0.00 N ATOM 406 CA GLY A 32 -15.034 2.714 -0.701 1.00 0.00 C ATOM 407 C GLY A 32 -13.546 2.947 -0.873 1.00 0.00 C ATOM 408 O GLY A 32 -13.132 3.811 -1.647 1.00 0.00 O ATOM 0 H GLY A 32 -14.876 0.798 -1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -15.575 3.615 -0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -15.251 2.536 0.352 1.00 0.00 H new ATOM 412 N ARG A 33 -12.741 2.177 -0.150 1.00 0.00 N ATOM 413 CA ARG A 33 -11.290 2.306 -0.224 1.00 0.00 C ATOM 414 C ARG A 33 -10.701 1.269 -1.177 1.00 0.00 C ATOM 415 O ARG A 33 -11.424 0.454 -1.750 1.00 0.00 O ATOM 416 CB ARG A 33 -10.671 2.148 1.165 1.00 0.00 C ATOM 417 CG ARG A 33 -10.691 3.425 1.989 1.00 0.00 C ATOM 418 CD ARG A 33 -10.480 3.137 3.468 1.00 0.00 C ATOM 419 NE ARG A 33 -10.918 4.247 4.309 1.00 0.00 N ATOM 420 CZ ARG A 33 -10.545 4.403 5.575 1.00 0.00 C ATOM 421 NH1 ARG A 33 -9.729 3.524 6.141 1.00 0.00 N ATOM 422 NH2 ARG A 33 -10.986 5.439 6.276 1.00 0.00 N ATOM 0 H ARG A 33 -13.068 1.457 0.494 1.00 0.00 H new ATOM 0 HA ARG A 33 -11.057 3.300 -0.606 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.207 1.368 1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.640 1.811 1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.913 4.101 1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.644 3.935 1.849 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.027 2.235 3.744 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.424 2.938 3.652 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.545 4.941 3.902 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.387 2.727 5.605 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.444 3.645 7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.613 6.118 5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.699 5.557 7.248 1.00 0.00 H new ATOM 436 N LEU A 34 -9.383 1.307 -1.341 1.00 0.00 N ATOM 437 CA LEU A 34 -8.695 0.372 -2.224 1.00 0.00 C ATOM 438 C LEU A 34 -7.500 -0.264 -1.520 1.00 0.00 C ATOM 439 O LEU A 34 -7.057 0.215 -0.475 1.00 0.00 O ATOM 440 CB LEU A 34 -8.232 1.086 -3.495 1.00 0.00 C ATOM 441 CG LEU A 34 -8.193 0.237 -4.766 1.00 0.00 C ATOM 442 CD1 LEU A 34 -9.553 0.233 -5.446 1.00 0.00 C ATOM 443 CD2 LEU A 34 -7.120 0.748 -5.716 1.00 0.00 C ATOM 0 H LEU A 34 -8.770 1.975 -0.874 1.00 0.00 H new ATOM 0 HA LEU A 34 -9.397 -0.417 -2.493 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.891 1.936 -3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.234 1.487 -3.319 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.945 -0.788 -4.489 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.507 -0.376 -6.349 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -10.298 -0.181 -4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -9.830 1.253 -5.711 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.107 0.132 -6.615 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.336 1.781 -5.987 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.147 0.698 -5.227 1.00 0.00 H new ATOM 455 N ILE A 35 -6.983 -1.342 -2.099 1.00 0.00 N ATOM 456 CA ILE A 35 -5.838 -2.040 -1.529 1.00 0.00 C ATOM 457 C ILE A 35 -4.528 -1.500 -2.093 1.00 0.00 C ATOM 458 O ILE A 35 -4.243 -1.648 -3.281 1.00 0.00 O ATOM 459 CB ILE A 35 -5.912 -3.555 -1.795 1.00 0.00 C ATOM 460 CG1 ILE A 35 -7.221 -4.127 -1.248 1.00 0.00 C ATOM 461 CG2 ILE A 35 -4.717 -4.261 -1.173 1.00 0.00 C ATOM 462 CD1 ILE A 35 -7.288 -4.143 0.264 1.00 0.00 C ATOM 0 H ILE A 35 -7.339 -1.751 -2.963 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.867 -1.866 -0.453 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.887 -3.722 -2.872 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.054 -3.540 -1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.348 -5.144 -1.620 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.784 -5.331 -1.370 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.797 -3.869 -1.606 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.713 -4.089 -0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.243 -4.561 0.581 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.476 -4.754 0.658 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.193 -3.125 0.643 1.00 0.00 H new ATOM 474 N VAL A 36 -3.732 -0.874 -1.231 1.00 0.00 N ATOM 475 CA VAL A 36 -2.451 -0.314 -1.642 1.00 0.00 C ATOM 476 C VAL A 36 -1.299 -0.959 -0.880 1.00 0.00 C ATOM 477 O VAL A 36 -1.472 -1.431 0.244 1.00 0.00 O ATOM 478 CB VAL A 36 -2.407 1.210 -1.421 1.00 0.00 C ATOM 479 CG1 VAL A 36 -3.249 1.925 -2.467 1.00 0.00 C ATOM 480 CG2 VAL A 36 -2.877 1.558 -0.017 1.00 0.00 C ATOM 0 H VAL A 36 -3.953 -0.742 -0.244 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.342 -0.523 -2.706 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.376 1.546 -1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.206 3.001 -2.295 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.862 1.700 -3.461 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.283 1.587 -2.395 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.839 2.638 0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.901 1.210 0.121 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -2.228 1.075 0.714 1.00 0.00 H new ATOM 490 N SER A 37 -0.123 -0.977 -1.499 1.00 0.00 N ATOM 491 CA SER A 37 1.058 -1.569 -0.880 1.00 0.00 C ATOM 492 C SER A 37 2.184 -0.545 -0.772 1.00 0.00 C ATOM 493 O SER A 37 2.165 0.490 -1.438 1.00 0.00 O ATOM 494 CB SER A 37 1.530 -2.780 -1.687 1.00 0.00 C ATOM 495 OG SER A 37 2.719 -3.324 -1.142 1.00 0.00 O ATOM 0 H SER A 37 0.038 -0.589 -2.428 1.00 0.00 H new ATOM 0 HA SER A 37 0.788 -1.894 0.125 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.750 -3.541 -1.697 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.702 -2.486 -2.722 1.00 0.00 H new ATOM 0 HG SER A 37 2.999 -4.097 -1.675 1.00 0.00 H new ATOM 501 N THR A 38 3.166 -0.843 0.074 1.00 0.00 N ATOM 502 CA THR A 38 4.300 0.050 0.272 1.00 0.00 C ATOM 503 C THR A 38 5.607 -0.622 -0.132 1.00 0.00 C ATOM 504 O THR A 38 5.649 -1.832 -0.356 1.00 0.00 O ATOM 505 CB THR A 38 4.405 0.508 1.739 1.00 0.00 C ATOM 506 OG1 THR A 38 4.324 -0.623 2.613 1.00 0.00 O ATOM 507 CG2 THR A 38 3.299 1.497 2.078 1.00 0.00 C ATOM 0 H THR A 38 3.198 -1.696 0.633 1.00 0.00 H new ATOM 0 HA THR A 38 4.131 0.920 -0.362 1.00 0.00 H new ATOM 0 HB THR A 38 5.367 1.002 1.874 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.164 -0.714 3.109 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.394 1.806 3.119 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.381 2.370 1.431 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.329 1.024 1.927 1.00 0.00 H new ATOM 515 N GLU A 39 6.671 0.169 -0.224 1.00 0.00 N ATOM 516 CA GLU A 39 7.979 -0.352 -0.603 1.00 0.00 C ATOM 517 C GLU A 39 8.612 -1.124 0.552 1.00 0.00 C ATOM 518 O GLU A 39 9.148 -2.217 0.363 1.00 0.00 O ATOM 519 CB GLU A 39 8.902 0.789 -1.035 1.00 0.00 C ATOM 520 CG GLU A 39 10.293 0.328 -1.436 1.00 0.00 C ATOM 521 CD GLU A 39 11.029 1.356 -2.275 1.00 0.00 C ATOM 522 OE1 GLU A 39 10.545 1.673 -3.381 1.00 0.00 O ATOM 523 OE2 GLU A 39 12.088 1.842 -1.825 1.00 0.00 O ATOM 0 H GLU A 39 6.653 1.172 -0.041 1.00 0.00 H new ATOM 0 HA GLU A 39 7.841 -1.035 -1.442 1.00 0.00 H new ATOM 0 HB2 GLU A 39 8.447 1.315 -1.874 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.987 1.505 -0.218 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.874 0.114 -0.539 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.216 -0.604 -1.996 1.00 0.00 H new ATOM 530 N CYS A 40 8.547 -0.547 1.747 1.00 0.00 N ATOM 531 CA CYS A 40 9.114 -1.178 2.933 1.00 0.00 C ATOM 532 C CYS A 40 8.825 -2.676 2.943 1.00 0.00 C ATOM 533 O CYS A 40 9.699 -3.486 3.247 1.00 0.00 O ATOM 534 CB CYS A 40 8.551 -0.530 4.199 1.00 0.00 C ATOM 535 SG CYS A 40 6.751 -0.724 4.396 1.00 0.00 S ATOM 0 H CYS A 40 8.107 0.357 1.920 1.00 0.00 H new ATOM 0 HA CYS A 40 10.194 -1.035 2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.049 -0.961 5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 40 8.792 0.533 4.188 1.00 0.00 H new ATOM 540 N GLY A 41 7.589 -3.037 2.608 1.00 0.00 N ATOM 541 CA GLY A 41 7.206 -4.436 2.584 1.00 0.00 C ATOM 542 C GLY A 41 5.952 -4.707 3.392 1.00 0.00 C ATOM 543 O GLY A 41 5.775 -5.802 3.928 1.00 0.00 O ATOM 0 H GLY A 41 6.847 -2.385 2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.044 -4.748 1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.024 -5.040 2.975 1.00 0.00 H new ATOM 547 N HIS A 42 5.080 -3.708 3.481 1.00 0.00 N ATOM 548 CA HIS A 42 3.836 -3.844 4.230 1.00 0.00 C ATOM 549 C HIS A 42 2.629 -3.593 3.331 1.00 0.00 C ATOM 550 O HIS A 42 2.777 -3.246 2.159 1.00 0.00 O ATOM 551 CB HIS A 42 3.818 -2.872 5.410 1.00 0.00 C ATOM 552 CG HIS A 42 4.618 -3.342 6.586 1.00 0.00 C ATOM 553 ND1 HIS A 42 5.492 -2.528 7.275 1.00 0.00 N ATOM 554 CD2 HIS A 42 4.672 -4.550 7.194 1.00 0.00 C ATOM 555 CE1 HIS A 42 6.050 -3.216 8.256 1.00 0.00 C ATOM 556 NE2 HIS A 42 5.569 -4.446 8.228 1.00 0.00 N ATOM 0 H HIS A 42 5.212 -2.796 3.044 1.00 0.00 H new ATOM 0 HA HIS A 42 3.779 -4.865 4.608 1.00 0.00 H new ATOM 0 HB2 HIS A 42 4.204 -1.907 5.081 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.786 -2.713 5.723 1.00 0.00 H new ATOM 0 HD2 HIS A 42 4.113 -5.432 6.917 1.00 0.00 H new ATOM 0 HE1 HIS A 42 6.776 -2.837 8.960 1.00 0.00 H new ATOM 0 HE2 HIS A 42 5.823 -5.197 8.870 1.00 0.00 H new ATOM 564 N VAL A 43 1.435 -3.771 3.887 1.00 0.00 N ATOM 565 CA VAL A 43 0.203 -3.564 3.135 1.00 0.00 C ATOM 566 C VAL A 43 -0.728 -2.600 3.862 1.00 0.00 C ATOM 567 O VAL A 43 -0.863 -2.653 5.084 1.00 0.00 O ATOM 568 CB VAL A 43 -0.538 -4.892 2.894 1.00 0.00 C ATOM 569 CG1 VAL A 43 -1.793 -4.661 2.067 1.00 0.00 C ATOM 570 CG2 VAL A 43 0.380 -5.898 2.215 1.00 0.00 C ATOM 0 H VAL A 43 1.295 -4.058 4.856 1.00 0.00 H new ATOM 0 HA VAL A 43 0.487 -3.136 2.174 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.838 -5.301 3.859 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -2.303 -5.611 1.907 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.457 -3.977 2.596 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.520 -4.229 1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.160 -6.831 2.052 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.712 -5.499 1.257 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.246 -6.086 2.849 1.00 0.00 H new ATOM 580 N PHE A 44 -1.369 -1.719 3.101 1.00 0.00 N ATOM 581 CA PHE A 44 -2.289 -0.741 3.672 1.00 0.00 C ATOM 582 C PHE A 44 -3.412 -0.414 2.693 1.00 0.00 C ATOM 583 O PHE A 44 -3.422 -0.894 1.559 1.00 0.00 O ATOM 584 CB PHE A 44 -1.537 0.537 4.050 1.00 0.00 C ATOM 585 CG PHE A 44 -0.410 0.307 5.015 1.00 0.00 C ATOM 586 CD1 PHE A 44 -0.653 0.224 6.377 1.00 0.00 C ATOM 587 CD2 PHE A 44 0.892 0.174 4.561 1.00 0.00 C ATOM 588 CE1 PHE A 44 0.383 0.013 7.267 1.00 0.00 C ATOM 589 CE2 PHE A 44 1.932 -0.037 5.447 1.00 0.00 C ATOM 590 CZ PHE A 44 1.677 -0.119 6.802 1.00 0.00 C ATOM 0 H PHE A 44 -1.269 -1.662 2.088 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.730 -1.174 4.570 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.141 0.997 3.145 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.240 1.246 4.487 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.663 0.325 6.747 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.097 0.236 3.502 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.181 -0.049 8.326 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.943 -0.138 5.080 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.487 -0.286 7.496 1.00 0.00 H new ATOM 600 N CYS A 45 -4.358 0.405 3.140 1.00 0.00 N ATOM 601 CA CYS A 45 -5.488 0.797 2.305 1.00 0.00 C ATOM 602 C CYS A 45 -5.279 2.194 1.729 1.00 0.00 C ATOM 603 O CYS A 45 -4.509 2.990 2.266 1.00 0.00 O ATOM 604 CB CYS A 45 -6.785 0.756 3.115 1.00 0.00 C ATOM 605 SG CYS A 45 -7.015 -0.776 4.073 1.00 0.00 S ATOM 0 H CYS A 45 -4.365 0.810 4.076 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.561 0.090 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.801 1.605 3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.629 0.877 2.436 1.00 0.00 H new ATOM 610 N SER A 46 -5.971 2.485 0.632 1.00 0.00 N ATOM 611 CA SER A 46 -5.860 3.785 -0.020 1.00 0.00 C ATOM 612 C SER A 46 -5.909 4.913 1.005 1.00 0.00 C ATOM 613 O SER A 46 -4.973 5.705 1.117 1.00 0.00 O ATOM 614 CB SER A 46 -6.982 3.963 -1.045 1.00 0.00 C ATOM 615 OG SER A 46 -7.019 5.292 -1.535 1.00 0.00 O ATOM 0 H SER A 46 -6.614 1.838 0.176 1.00 0.00 H new ATOM 0 HA SER A 46 -4.899 3.825 -0.533 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.835 3.270 -1.874 1.00 0.00 H new ATOM 0 HB3 SER A 46 -7.940 3.714 -0.588 1.00 0.00 H new ATOM 0 HG SER A 46 -7.743 5.379 -2.189 1.00 0.00 H new ATOM 621 N GLN A 47 -7.007 4.979 1.752 1.00 0.00 N ATOM 622 CA GLN A 47 -7.178 6.010 2.768 1.00 0.00 C ATOM 623 C GLN A 47 -6.206 5.802 3.925 1.00 0.00 C ATOM 624 O GLN A 47 -5.346 6.644 4.185 1.00 0.00 O ATOM 625 CB GLN A 47 -8.617 6.009 3.288 1.00 0.00 C ATOM 626 CG GLN A 47 -9.530 6.978 2.555 1.00 0.00 C ATOM 627 CD GLN A 47 -8.961 8.381 2.490 1.00 0.00 C ATOM 628 OE1 GLN A 47 -8.181 8.706 1.594 1.00 0.00 O ATOM 629 NE2 GLN A 47 -9.348 9.222 3.441 1.00 0.00 N ATOM 0 H GLN A 47 -7.791 4.331 1.672 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.965 6.976 2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.025 5.002 3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.611 6.260 4.349 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.703 6.613 1.543 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.499 7.006 3.054 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.996 8.911 4.164 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -8.997 10.180 3.448 1.00 0.00 H new ATOM 638 N CYS A 48 -6.349 4.676 4.616 1.00 0.00 N ATOM 639 CA CYS A 48 -5.485 4.357 5.745 1.00 0.00 C ATOM 640 C CYS A 48 -4.071 4.881 5.514 1.00 0.00 C ATOM 641 O CYS A 48 -3.605 5.777 6.218 1.00 0.00 O ATOM 642 CB CYS A 48 -5.449 2.845 5.976 1.00 0.00 C ATOM 643 SG CYS A 48 -7.007 2.154 6.619 1.00 0.00 S ATOM 0 H CYS A 48 -7.056 3.969 4.413 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.893 4.844 6.631 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -5.205 2.350 5.036 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.646 2.614 6.675 1.00 0.00 H new ATOM 648 N LEU A 49 -3.392 4.316 4.521 1.00 0.00 N ATOM 649 CA LEU A 49 -2.031 4.725 4.195 1.00 0.00 C ATOM 650 C LEU A 49 -1.906 6.245 4.187 1.00 0.00 C ATOM 651 O LEU A 49 -1.149 6.820 4.969 1.00 0.00 O ATOM 652 CB LEU A 49 -1.620 4.162 2.833 1.00 0.00 C ATOM 653 CG LEU A 49 -0.120 4.153 2.535 1.00 0.00 C ATOM 654 CD1 LEU A 49 0.670 3.782 3.781 1.00 0.00 C ATOM 655 CD2 LEU A 49 0.192 3.192 1.397 1.00 0.00 C ATOM 0 H LEU A 49 -3.762 3.573 3.928 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.366 4.328 4.962 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.991 3.140 2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.121 4.741 2.057 1.00 0.00 H new ATOM 0 HG LEU A 49 0.176 5.156 2.228 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.735 3.781 3.550 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.471 4.509 4.568 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.371 2.790 4.119 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.264 3.199 1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.119 2.185 1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.345 3.503 0.501 1.00 0.00 H new ATOM 667 N ARG A 50 -2.656 6.891 3.300 1.00 0.00 N ATOM 668 CA ARG A 50 -2.631 8.344 3.192 1.00 0.00 C ATOM 669 C ARG A 50 -2.740 8.994 4.568 1.00 0.00 C ATOM 670 O ARG A 50 -2.003 9.929 4.884 1.00 0.00 O ATOM 671 CB ARG A 50 -3.770 8.830 2.294 1.00 0.00 C ATOM 672 CG ARG A 50 -3.594 10.258 1.805 1.00 0.00 C ATOM 673 CD ARG A 50 -4.918 10.866 1.370 1.00 0.00 C ATOM 674 NE ARG A 50 -4.742 12.177 0.751 1.00 0.00 N ATOM 675 CZ ARG A 50 -5.743 13.017 0.512 1.00 0.00 C ATOM 676 NH1 ARG A 50 -6.984 12.684 0.838 1.00 0.00 N ATOM 677 NH2 ARG A 50 -5.503 14.193 -0.054 1.00 0.00 N ATOM 0 H ARG A 50 -3.289 6.430 2.646 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.679 8.634 2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -3.850 8.167 1.432 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.710 8.756 2.841 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -3.158 10.864 2.599 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.893 10.274 0.970 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -5.410 10.196 0.665 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -5.576 10.959 2.234 1.00 0.00 H new ATOM 0 HE ARG A 50 -3.799 12.463 0.488 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.172 11.781 1.273 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.751 13.331 0.653 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.549 14.453 -0.306 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.272 14.837 -0.237 1.00 0.00 H new ATOM 691 N ASP A 51 -3.664 8.494 5.381 1.00 0.00 N ATOM 692 CA ASP A 51 -3.870 9.025 6.723 1.00 0.00 C ATOM 693 C ASP A 51 -2.585 8.946 7.542 1.00 0.00 C ATOM 694 O ASP A 51 -2.309 9.816 8.368 1.00 0.00 O ATOM 695 CB ASP A 51 -4.989 8.260 7.431 1.00 0.00 C ATOM 696 CG ASP A 51 -6.349 8.896 7.220 1.00 0.00 C ATOM 697 OD1 ASP A 51 -6.404 10.128 7.021 1.00 0.00 O ATOM 698 OD2 ASP A 51 -7.358 8.162 7.252 1.00 0.00 O ATOM 0 H ASP A 51 -4.282 7.721 5.134 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.158 10.072 6.632 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.011 7.233 7.066 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.774 8.214 8.499 1.00 0.00 H new ATOM 703 N SER A 52 -1.804 7.896 7.308 1.00 0.00 N ATOM 704 CA SER A 52 -0.551 7.700 8.027 1.00 0.00 C ATOM 705 C SER A 52 0.537 8.620 7.483 1.00 0.00 C ATOM 706 O SER A 52 1.320 9.192 8.243 1.00 0.00 O ATOM 707 CB SER A 52 -0.101 6.241 7.922 1.00 0.00 C ATOM 708 OG SER A 52 0.445 5.967 6.644 1.00 0.00 O ATOM 0 H SER A 52 -2.017 7.168 6.626 1.00 0.00 H new ATOM 0 HA SER A 52 -0.720 7.946 9.075 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.642 6.030 8.691 1.00 0.00 H new ATOM 0 HB3 SER A 52 -0.949 5.581 8.108 1.00 0.00 H new ATOM 0 HG SER A 52 -0.281 5.848 5.997 1.00 0.00 H new ATOM 714 N LEU A 53 0.581 8.758 6.162 1.00 0.00 N ATOM 715 CA LEU A 53 1.573 9.609 5.514 1.00 0.00 C ATOM 716 C LEU A 53 1.379 11.069 5.909 1.00 0.00 C ATOM 717 O LEU A 53 2.340 11.773 6.221 1.00 0.00 O ATOM 718 CB LEU A 53 1.484 9.463 3.994 1.00 0.00 C ATOM 719 CG LEU A 53 2.283 8.311 3.383 1.00 0.00 C ATOM 720 CD1 LEU A 53 3.669 8.235 4.002 1.00 0.00 C ATOM 721 CD2 LEU A 53 1.543 6.994 3.563 1.00 0.00 C ATOM 0 H LEU A 53 -0.059 8.292 5.519 1.00 0.00 H new ATOM 0 HA LEU A 53 2.561 9.291 5.846 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.436 9.337 3.722 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.821 10.394 3.539 1.00 0.00 H new ATOM 0 HG LEU A 53 2.395 8.498 2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 53 4.222 7.409 3.555 1.00 0.00 H new ATOM 0 HD12 LEU A 53 4.201 9.169 3.820 1.00 0.00 H new ATOM 0 HD13 LEU A 53 3.579 8.072 5.076 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.126 6.186 3.122 1.00 0.00 H new ATOM 0 HD22 LEU A 53 1.399 6.800 4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.573 7.052 3.070 1.00 0.00 H new ATOM 733 N LYS A 54 0.129 11.519 5.894 1.00 0.00 N ATOM 734 CA LYS A 54 -0.194 12.895 6.253 1.00 0.00 C ATOM 735 C LYS A 54 0.040 13.138 7.741 1.00 0.00 C ATOM 736 O LYS A 54 0.381 14.247 8.152 1.00 0.00 O ATOM 737 CB LYS A 54 -1.649 13.209 5.897 1.00 0.00 C ATOM 738 CG LYS A 54 -2.659 12.442 6.732 1.00 0.00 C ATOM 739 CD LYS A 54 -4.050 13.041 6.615 1.00 0.00 C ATOM 740 CE LYS A 54 -4.793 12.494 5.406 1.00 0.00 C ATOM 741 NZ LYS A 54 -5.968 13.336 5.049 1.00 0.00 N ATOM 0 H LYS A 54 -0.678 10.950 5.637 1.00 0.00 H new ATOM 0 HA LYS A 54 0.463 13.555 5.687 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.823 14.278 6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.814 12.982 4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.682 11.401 6.410 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.347 12.446 7.776 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.617 12.825 7.520 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.975 14.126 6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.113 12.440 4.556 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.125 11.477 5.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -6.447 12.930 4.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.629 13.367 5.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -5.649 14.300 4.826 1.00 0.00 H new ATOM 755 N ASN A 55 -0.144 12.094 8.542 1.00 0.00 N ATOM 756 CA ASN A 55 0.049 12.195 9.985 1.00 0.00 C ATOM 757 C ASN A 55 1.513 11.982 10.354 1.00 0.00 C ATOM 758 O ASN A 55 2.194 12.907 10.796 1.00 0.00 O ATOM 759 CB ASN A 55 -0.827 11.171 10.710 1.00 0.00 C ATOM 760 CG ASN A 55 -0.751 11.310 12.218 1.00 0.00 C ATOM 761 OD1 ASN A 55 -0.653 12.418 12.746 1.00 0.00 O ATOM 762 ND2 ASN A 55 -0.797 10.183 12.919 1.00 0.00 N ATOM 0 H ASN A 55 -0.426 11.169 8.218 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.243 13.198 10.297 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -1.862 11.290 10.389 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.518 10.165 10.424 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -0.751 10.214 13.937 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -0.879 9.287 12.439 1.00 0.00 H new ATOM 769 N ALA A 56 1.992 10.756 10.170 1.00 0.00 N ATOM 770 CA ALA A 56 3.376 10.421 10.481 1.00 0.00 C ATOM 771 C ALA A 56 4.294 10.732 9.304 1.00 0.00 C ATOM 772 O ALA A 56 3.851 11.248 8.278 1.00 0.00 O ATOM 773 CB ALA A 56 3.490 8.954 10.868 1.00 0.00 C ATOM 0 H ALA A 56 1.441 9.978 9.807 1.00 0.00 H new ATOM 0 HA ALA A 56 3.691 11.034 11.326 1.00 0.00 H new ATOM 0 HB1 ALA A 56 4.529 8.718 11.098 1.00 0.00 H new ATOM 0 HB2 ALA A 56 2.872 8.760 11.744 1.00 0.00 H new ATOM 0 HB3 ALA A 56 3.151 8.332 10.040 1.00 0.00 H new ATOM 779 N ASN A 57 5.576 10.416 9.459 1.00 0.00 N ATOM 780 CA ASN A 57 6.557 10.664 8.409 1.00 0.00 C ATOM 781 C ASN A 57 7.004 9.356 7.763 1.00 0.00 C ATOM 782 O ASN A 57 7.317 9.313 6.573 1.00 0.00 O ATOM 783 CB ASN A 57 7.768 11.406 8.978 1.00 0.00 C ATOM 784 CG ASN A 57 8.999 11.258 8.105 1.00 0.00 C ATOM 785 OD1 ASN A 57 10.040 10.779 8.556 1.00 0.00 O ATOM 786 ND2 ASN A 57 8.885 11.670 6.848 1.00 0.00 N ATOM 0 H ASN A 57 5.959 9.988 10.302 1.00 0.00 H new ATOM 0 HA ASN A 57 6.087 11.283 7.645 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.526 12.464 9.084 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.986 11.027 9.977 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.680 11.596 6.213 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.003 12.061 6.517 1.00 0.00 H new ATOM 793 N THR A 58 7.032 8.290 8.557 1.00 0.00 N ATOM 794 CA THR A 58 7.442 6.981 8.064 1.00 0.00 C ATOM 795 C THR A 58 6.326 5.956 8.234 1.00 0.00 C ATOM 796 O THR A 58 5.304 6.234 8.861 1.00 0.00 O ATOM 797 CB THR A 58 8.702 6.476 8.792 1.00 0.00 C ATOM 798 OG1 THR A 58 8.460 6.409 10.201 1.00 0.00 O ATOM 799 CG2 THR A 58 9.887 7.389 8.518 1.00 0.00 C ATOM 0 H THR A 58 6.776 8.308 9.544 1.00 0.00 H new ATOM 0 HA THR A 58 7.666 7.098 7.004 1.00 0.00 H new ATOM 0 HB THR A 58 8.937 5.480 8.417 1.00 0.00 H new ATOM 0 HG1 THR A 58 9.255 6.717 10.684 1.00 0.00 H new ATOM 0 HG21 THR A 58 10.765 7.013 9.042 1.00 0.00 H new ATOM 0 HG22 THR A 58 10.087 7.414 7.447 1.00 0.00 H new ATOM 0 HG23 THR A 58 9.659 8.396 8.868 1.00 0.00 H new ATOM 807 N CYS A 59 6.529 4.769 7.671 1.00 0.00 N ATOM 808 CA CYS A 59 5.540 3.702 7.759 1.00 0.00 C ATOM 809 C CYS A 59 5.021 3.558 9.187 1.00 0.00 C ATOM 810 O CYS A 59 5.783 3.557 10.154 1.00 0.00 O ATOM 811 CB CYS A 59 6.145 2.377 7.289 1.00 0.00 C ATOM 812 SG CYS A 59 4.988 0.971 7.340 1.00 0.00 S ATOM 0 H CYS A 59 7.370 4.522 7.149 1.00 0.00 H new ATOM 0 HA CYS A 59 4.703 3.962 7.111 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.508 2.498 6.268 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.010 2.144 7.910 1.00 0.00 H new ATOM 817 N PRO A 60 3.692 3.434 9.324 1.00 0.00 N ATOM 818 CA PRO A 60 3.041 3.287 10.629 1.00 0.00 C ATOM 819 C PRO A 60 3.332 1.935 11.273 1.00 0.00 C ATOM 820 O PRO A 60 2.797 1.613 12.334 1.00 0.00 O ATOM 821 CB PRO A 60 1.552 3.412 10.298 1.00 0.00 C ATOM 822 CG PRO A 60 1.443 2.993 8.873 1.00 0.00 C ATOM 823 CD PRO A 60 2.724 3.428 8.215 1.00 0.00 C ATOM 0 HA PRO A 60 3.396 4.026 11.347 1.00 0.00 H new ATOM 0 HB2 PRO A 60 0.948 2.776 10.945 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.200 4.434 10.438 1.00 0.00 H new ATOM 0 HG2 PRO A 60 1.309 1.914 8.792 1.00 0.00 H new ATOM 0 HG3 PRO A 60 0.581 3.458 8.394 1.00 0.00 H new ATOM 0 HD2 PRO A 60 3.023 2.740 7.424 1.00 0.00 H new ATOM 0 HD3 PRO A 60 2.628 4.414 7.760 1.00 0.00 H new ATOM 831 N THR A 61 4.184 1.147 10.624 1.00 0.00 N ATOM 832 CA THR A 61 4.546 -0.169 11.133 1.00 0.00 C ATOM 833 C THR A 61 6.040 -0.256 11.422 1.00 0.00 C ATOM 834 O THR A 61 6.455 -0.360 12.577 1.00 0.00 O ATOM 835 CB THR A 61 4.162 -1.281 10.139 1.00 0.00 C ATOM 836 OG1 THR A 61 2.816 -1.090 9.686 1.00 0.00 O ATOM 837 CG2 THR A 61 4.296 -2.653 10.782 1.00 0.00 C ATOM 0 H THR A 61 4.636 1.398 9.745 1.00 0.00 H new ATOM 0 HA THR A 61 3.991 -0.312 12.060 1.00 0.00 H new ATOM 0 HB THR A 61 4.842 -1.228 9.289 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.580 -1.800 9.053 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.019 -3.422 10.060 1.00 0.00 H new ATOM 0 HG22 THR A 61 5.327 -2.807 11.099 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.637 -2.715 11.648 1.00 0.00 H new ATOM 845 N CYS A 62 6.846 -0.212 10.367 1.00 0.00 N ATOM 846 CA CYS A 62 8.295 -0.286 10.506 1.00 0.00 C ATOM 847 C CYS A 62 8.892 1.103 10.717 1.00 0.00 C ATOM 848 O CYS A 62 9.993 1.242 11.250 1.00 0.00 O ATOM 849 CB CYS A 62 8.915 -0.937 9.269 1.00 0.00 C ATOM 850 SG CYS A 62 8.366 -0.211 7.691 1.00 0.00 S ATOM 0 H CYS A 62 6.519 -0.125 9.405 1.00 0.00 H new ATOM 0 HA CYS A 62 8.521 -0.897 11.380 1.00 0.00 H new ATOM 0 HB2 CYS A 62 10.000 -0.857 9.335 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.673 -2.000 9.271 1.00 0.00 H new ATOM 855 N ARG A 63 8.157 2.127 10.295 1.00 0.00 N ATOM 856 CA ARG A 63 8.614 3.504 10.436 1.00 0.00 C ATOM 857 C ARG A 63 9.950 3.709 9.727 1.00 0.00 C ATOM 858 O ARG A 63 10.890 4.261 10.299 1.00 0.00 O ATOM 859 CB ARG A 63 8.748 3.871 11.915 1.00 0.00 C ATOM 860 CG ARG A 63 7.437 3.795 12.682 1.00 0.00 C ATOM 861 CD ARG A 63 6.668 5.104 12.601 1.00 0.00 C ATOM 862 NE ARG A 63 5.723 5.253 13.704 1.00 0.00 N ATOM 863 CZ ARG A 63 6.079 5.615 14.932 1.00 0.00 C ATOM 864 NH1 ARG A 63 7.351 5.863 15.212 1.00 0.00 N ATOM 865 NH2 ARG A 63 5.161 5.728 15.884 1.00 0.00 N ATOM 0 H ARG A 63 7.243 2.029 9.853 1.00 0.00 H new ATOM 0 HA ARG A 63 7.873 4.155 9.973 1.00 0.00 H new ATOM 0 HB2 ARG A 63 9.472 3.203 12.382 1.00 0.00 H new ATOM 0 HB3 ARG A 63 9.148 4.882 11.995 1.00 0.00 H new ATOM 0 HG2 ARG A 63 6.825 2.987 12.280 1.00 0.00 H new ATOM 0 HG3 ARG A 63 7.638 3.554 13.726 1.00 0.00 H new ATOM 0 HD2 ARG A 63 7.370 5.938 12.610 1.00 0.00 H new ATOM 0 HD3 ARG A 63 6.130 5.150 11.654 1.00 0.00 H new ATOM 0 HE ARG A 63 4.736 5.069 13.522 1.00 0.00 H new ATOM 0 HH11 ARG A 63 8.060 5.776 14.484 1.00 0.00 H new ATOM 0 HH12 ARG A 63 7.621 6.141 16.156 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.181 5.537 15.673 1.00 0.00 H new ATOM 0 HH22 ARG A 63 5.435 6.006 16.826 1.00 0.00 H new ATOM 879 N LYS A 64 10.027 3.261 8.479 1.00 0.00 N ATOM 880 CA LYS A 64 11.246 3.395 7.691 1.00 0.00 C ATOM 881 C LYS A 64 11.071 4.436 6.590 1.00 0.00 C ATOM 882 O LYS A 64 9.948 4.775 6.215 1.00 0.00 O ATOM 883 CB LYS A 64 11.632 2.047 7.077 1.00 0.00 C ATOM 884 CG LYS A 64 12.928 2.088 6.286 1.00 0.00 C ATOM 885 CD LYS A 64 13.376 0.694 5.878 1.00 0.00 C ATOM 886 CE LYS A 64 14.562 0.746 4.927 1.00 0.00 C ATOM 887 NZ LYS A 64 15.858 0.808 5.658 1.00 0.00 N ATOM 0 H LYS A 64 9.258 2.801 7.991 1.00 0.00 H new ATOM 0 HA LYS A 64 12.044 3.726 8.356 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.725 1.308 7.873 1.00 0.00 H new ATOM 0 HB3 LYS A 64 10.827 1.711 6.423 1.00 0.00 H new ATOM 0 HG2 LYS A 64 12.793 2.703 5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 64 13.706 2.561 6.885 1.00 0.00 H new ATOM 0 HD2 LYS A 64 13.645 0.123 6.766 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.548 0.170 5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 64 14.550 -0.134 4.283 1.00 0.00 H new ATOM 0 HE3 LYS A 64 14.469 1.617 4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 16.641 0.842 4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 15.881 1.661 6.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 15.959 -0.036 6.258 1.00 0.00 H new ATOM 901 N LYS A 65 12.188 4.939 6.075 1.00 0.00 N ATOM 902 CA LYS A 65 12.158 5.940 5.015 1.00 0.00 C ATOM 903 C LYS A 65 11.338 5.449 3.826 1.00 0.00 C ATOM 904 O LYS A 65 11.810 4.643 3.024 1.00 0.00 O ATOM 905 CB LYS A 65 13.581 6.275 4.562 1.00 0.00 C ATOM 906 CG LYS A 65 14.422 6.939 5.639 1.00 0.00 C ATOM 907 CD LYS A 65 14.026 8.392 5.837 1.00 0.00 C ATOM 908 CE LYS A 65 14.475 9.257 4.669 1.00 0.00 C ATOM 909 NZ LYS A 65 14.136 10.692 4.878 1.00 0.00 N ATOM 0 H LYS A 65 13.125 4.670 6.374 1.00 0.00 H new ATOM 0 HA LYS A 65 11.688 6.840 5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 65 14.076 5.359 4.240 1.00 0.00 H new ATOM 0 HB3 LYS A 65 13.532 6.933 3.694 1.00 0.00 H new ATOM 0 HG2 LYS A 65 14.306 6.398 6.578 1.00 0.00 H new ATOM 0 HG3 LYS A 65 15.476 6.882 5.366 1.00 0.00 H new ATOM 0 HD2 LYS A 65 12.944 8.463 5.949 1.00 0.00 H new ATOM 0 HD3 LYS A 65 14.467 8.768 6.760 1.00 0.00 H new ATOM 0 HE2 LYS A 65 15.552 9.154 4.534 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.004 8.902 3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 14.459 11.248 4.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.106 10.794 4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 14.606 11.038 5.739 1.00 0.00 H new ATOM 923 N ILE A 66 10.108 5.942 3.718 1.00 0.00 N ATOM 924 CA ILE A 66 9.224 5.555 2.626 1.00 0.00 C ATOM 925 C ILE A 66 8.701 6.779 1.882 1.00 0.00 C ATOM 926 O ILE A 66 8.365 6.704 0.701 1.00 0.00 O ATOM 927 CB ILE A 66 8.029 4.728 3.135 1.00 0.00 C ATOM 928 CG1 ILE A 66 7.324 5.460 4.279 1.00 0.00 C ATOM 929 CG2 ILE A 66 8.491 3.351 3.586 1.00 0.00 C ATOM 930 CD1 ILE A 66 5.842 5.169 4.361 1.00 0.00 C ATOM 0 H ILE A 66 9.702 6.610 4.373 1.00 0.00 H new ATOM 0 HA ILE A 66 9.814 4.943 1.944 1.00 0.00 H new ATOM 0 HB ILE A 66 7.319 4.602 2.317 1.00 0.00 H new ATOM 0 HG12 ILE A 66 7.793 5.181 5.222 1.00 0.00 H new ATOM 0 HG13 ILE A 66 7.469 6.533 4.157 1.00 0.00 H new ATOM 0 HG21 ILE A 66 7.635 2.779 3.943 1.00 0.00 H new ATOM 0 HG22 ILE A 66 8.952 2.829 2.747 1.00 0.00 H new ATOM 0 HG23 ILE A 66 9.218 3.457 4.391 1.00 0.00 H new ATOM 0 HD11 ILE A 66 5.408 5.721 5.195 1.00 0.00 H new ATOM 0 HD12 ILE A 66 5.359 5.475 3.433 1.00 0.00 H new ATOM 0 HD13 ILE A 66 5.689 4.101 4.515 1.00 0.00 H new ATOM 942 N ASN A 67 8.638 7.907 2.582 1.00 0.00 N ATOM 943 CA ASN A 67 8.157 9.149 1.987 1.00 0.00 C ATOM 944 C ASN A 67 9.083 10.312 2.333 1.00 0.00 C ATOM 945 O ASN A 67 9.410 10.533 3.499 1.00 0.00 O ATOM 946 CB ASN A 67 6.737 9.453 2.468 1.00 0.00 C ATOM 947 CG ASN A 67 6.062 10.527 1.637 1.00 0.00 C ATOM 948 OD1 ASN A 67 5.983 11.686 2.046 1.00 0.00 O ATOM 949 ND2 ASN A 67 5.572 10.147 0.463 1.00 0.00 N ATOM 0 H ASN A 67 8.914 7.987 3.561 1.00 0.00 H new ATOM 0 HA ASN A 67 8.148 9.024 0.904 1.00 0.00 H new ATOM 0 HB2 ASN A 67 6.141 8.541 2.431 1.00 0.00 H new ATOM 0 HB3 ASN A 67 6.770 9.771 3.510 1.00 0.00 H new ATOM 0 HD21 ASN A 67 5.108 10.826 -0.140 1.00 0.00 H new ATOM 0 HD22 ASN A 67 5.660 9.176 0.164 1.00 0.00 H new ATOM 956 N HIS A 68 9.501 11.053 1.312 1.00 0.00 N ATOM 957 CA HIS A 68 10.388 12.194 1.507 1.00 0.00 C ATOM 958 C HIS A 68 9.588 13.484 1.661 1.00 0.00 C ATOM 959 O HIS A 68 8.829 13.867 0.770 1.00 0.00 O ATOM 960 CB HIS A 68 11.359 12.319 0.333 1.00 0.00 C ATOM 961 CG HIS A 68 12.072 11.044 0.006 1.00 0.00 C ATOM 962 ND1 HIS A 68 13.091 10.531 0.781 1.00 0.00 N ATOM 963 CD2 HIS A 68 11.907 10.174 -1.018 1.00 0.00 C ATOM 964 CE1 HIS A 68 13.523 9.403 0.247 1.00 0.00 C ATOM 965 NE2 HIS A 68 12.821 9.164 -0.846 1.00 0.00 N ATOM 0 H HIS A 68 9.240 10.884 0.341 1.00 0.00 H new ATOM 0 HA HIS A 68 10.956 12.028 2.422 1.00 0.00 H new ATOM 0 HB2 HIS A 68 10.810 12.655 -0.547 1.00 0.00 H new ATOM 0 HB3 HIS A 68 12.096 13.089 0.562 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.190 10.259 -1.821 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.315 8.782 0.638 1.00 0.00 H new ATOM 0 HE2 HIS A 68 12.939 8.360 -1.462 1.00 0.00 H new ATOM 973 N LYS A 69 9.761 14.150 2.798 1.00 0.00 N ATOM 974 CA LYS A 69 9.057 15.397 3.070 1.00 0.00 C ATOM 975 C LYS A 69 10.004 16.588 2.978 1.00 0.00 C ATOM 976 O LYS A 69 11.057 16.571 3.614 1.00 0.00 O ATOM 977 CB LYS A 69 8.412 15.350 4.457 1.00 0.00 C ATOM 978 CG LYS A 69 7.517 16.542 4.752 1.00 0.00 C ATOM 979 CD LYS A 69 6.517 16.229 5.853 1.00 0.00 C ATOM 980 CE LYS A 69 5.805 17.484 6.332 1.00 0.00 C ATOM 981 NZ LYS A 69 4.823 17.982 5.330 1.00 0.00 N ATOM 0 H LYS A 69 10.384 13.846 3.547 1.00 0.00 H new ATOM 0 HA LYS A 69 8.278 15.517 2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 69 7.826 14.435 4.545 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.197 15.300 5.212 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.130 17.394 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 69 6.984 16.831 3.846 1.00 0.00 H new ATOM 0 HD2 LYS A 69 5.784 15.511 5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 69 7.032 15.759 6.691 1.00 0.00 H new ATOM 0 HE2 LYS A 69 5.292 17.274 7.270 1.00 0.00 H new ATOM 0 HE3 LYS A 69 6.540 18.262 6.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 4.359 18.838 5.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 5.316 18.206 4.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 4.107 17.249 5.152 1.00 0.00 H new TER 995 LYS A 69 HETATM 996 ZN ZN A 201 -6.929 -0.024 6.342 1.00 0.00 ZN HETATM 997 ZN ZN A 401 6.464 -0.814 6.765 1.00 0.00 ZN