USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 373 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 Set 1.1: A 16 HIS : no HE2:sc= 1.02 K(o=1.9,f=-5.8!) USER MOD Set 1.2: A 45 SER OG : rot 159:sc= 0.887 USER MOD Set 2.1: A 35 TYR OH : rot -167:sc= 1.19 USER MOD Set 2.2: A 53 GLN : amide:sc= 1.07 K(o=2.3,f=-2) USER MOD Set 3.1: A 19 SER OG : rot 150:sc= -0.0509 USER MOD Set 3.2: A 21 SER OG : rot 180:sc= 0.0595 USER MOD Set 4.1: A 12 THR OG1 : rot 180:sc= -0.722 USER MOD Set 4.2: A 32 HIS : no HE2:sc= -1.65 K(o=-2.4,f=-5.3!) USER MOD Single : A 1 ASP N :NH3+ -176:sc= -0.0636 (180deg=-0.097) USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= -0.0105 (180deg=-0.194) USER MOD Single : A 10 SER OG : rot -77:sc= -1.04! USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= -0.0675 (180deg=-0.314) USER MOD Single : A 24 SER OG : rot -30:sc= 1.14 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 26 GLN : amide:sc= -0.192 X(o=-0.19,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.471 K(o=-0.47,f=-1.1) USER MOD Single : A 47 LYS NZ :NH3+ 159:sc= 1.27 (180deg=1.15) USER MOD Single : A 51 LYS NZ :NH3+ 178:sc= 1.17 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 16.270 -2.764 -10.079 1.00 0.00 N ATOM 2 CA ASP A 1 16.333 -3.523 -11.341 1.00 0.00 C ATOM 3 C ASP A 1 15.825 -4.951 -11.171 1.00 0.00 C ATOM 4 O ASP A 1 15.429 -5.595 -12.151 1.00 0.00 O ATOM 5 CB ASP A 1 17.764 -3.564 -11.892 1.00 0.00 C ATOM 6 CG ASP A 1 18.738 -4.271 -10.977 1.00 0.00 C ATOM 7 OD1 ASP A 1 19.191 -3.660 -9.989 1.00 0.00 O ATOM 8 OD2 ASP A 1 19.075 -5.442 -11.224 1.00 0.00 O ATOM 0 H1 ASP A 1 16.560 -1.780 -10.251 1.00 0.00 H new ATOM 0 H2 ASP A 1 15.297 -2.780 -9.713 1.00 0.00 H new ATOM 0 H3 ASP A 1 16.909 -3.196 -9.382 1.00 0.00 H new ATOM 0 HA ASP A 1 15.686 -3.003 -12.047 1.00 0.00 H new ATOM 0 HB2 ASP A 1 17.759 -4.064 -12.861 1.00 0.00 H new ATOM 0 HB3 ASP A 1 18.110 -2.544 -12.061 1.00 0.00 H new ATOM 15 N GLY A 2 15.839 -5.467 -9.964 1.00 0.00 N ATOM 16 CA GLY A 2 15.385 -6.813 -9.772 1.00 0.00 C ATOM 17 C GLY A 2 15.094 -7.139 -8.343 1.00 0.00 C ATOM 18 O GLY A 2 15.090 -8.308 -7.967 1.00 0.00 O ATOM 0 H GLY A 2 16.153 -4.984 -9.122 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.485 -6.974 -10.365 1.00 0.00 H new ATOM 0 HA3 GLY A 2 16.142 -7.502 -10.148 1.00 0.00 H new ATOM 22 N VAL A 3 14.846 -6.132 -7.538 1.00 0.00 N ATOM 23 CA VAL A 3 14.553 -6.371 -6.152 1.00 0.00 C ATOM 24 C VAL A 3 13.090 -6.764 -6.021 1.00 0.00 C ATOM 25 O VAL A 3 12.208 -6.119 -6.602 1.00 0.00 O ATOM 26 CB VAL A 3 14.925 -5.157 -5.228 1.00 0.00 C ATOM 27 CG1 VAL A 3 14.157 -3.890 -5.575 1.00 0.00 C ATOM 28 CG2 VAL A 3 14.750 -5.510 -3.766 1.00 0.00 C ATOM 0 H VAL A 3 14.842 -5.151 -7.819 1.00 0.00 H new ATOM 0 HA VAL A 3 15.181 -7.191 -5.803 1.00 0.00 H new ATOM 0 HB VAL A 3 15.978 -4.944 -5.411 1.00 0.00 H new ATOM 0 HG11 VAL A 3 14.457 -3.087 -4.902 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.375 -3.602 -6.604 1.00 0.00 H new ATOM 0 HG13 VAL A 3 13.088 -4.072 -5.468 1.00 0.00 H new ATOM 0 HG21 VAL A 3 15.015 -4.651 -3.150 1.00 0.00 H new ATOM 0 HG22 VAL A 3 13.712 -5.784 -3.580 1.00 0.00 H new ATOM 0 HG23 VAL A 3 15.397 -6.350 -3.514 1.00 0.00 H new ATOM 38 N LYS A 4 12.846 -7.847 -5.340 1.00 0.00 N ATOM 39 CA LYS A 4 11.512 -8.364 -5.190 1.00 0.00 C ATOM 40 C LYS A 4 10.794 -7.641 -4.084 1.00 0.00 C ATOM 41 O LYS A 4 11.287 -7.564 -2.944 1.00 0.00 O ATOM 42 CB LYS A 4 11.500 -9.883 -4.930 1.00 0.00 C ATOM 43 CG LYS A 4 11.934 -10.778 -6.105 1.00 0.00 C ATOM 44 CD LYS A 4 13.416 -10.658 -6.430 1.00 0.00 C ATOM 45 CE LYS A 4 13.816 -11.528 -7.614 1.00 0.00 C ATOM 46 NZ LYS A 4 13.104 -11.151 -8.849 1.00 0.00 N ATOM 0 H LYS A 4 13.565 -8.398 -4.872 1.00 0.00 H new ATOM 0 HA LYS A 4 10.991 -8.193 -6.132 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.153 -10.090 -4.082 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.492 -10.172 -4.634 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.703 -11.816 -5.868 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.352 -10.516 -6.988 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.656 -9.617 -6.648 1.00 0.00 H new ATOM 0 HD3 LYS A 4 14.002 -10.944 -5.557 1.00 0.00 H new ATOM 0 HE2 LYS A 4 14.891 -11.445 -7.777 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.608 -12.572 -7.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.557 -11.610 -9.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.112 -11.458 -8.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.139 -10.119 -8.969 1.00 0.00 H new ATOM 60 N LEU A 5 9.658 -7.094 -4.410 1.00 0.00 N ATOM 61 CA LEU A 5 8.878 -6.370 -3.457 1.00 0.00 C ATOM 62 C LEU A 5 7.585 -7.101 -3.196 1.00 0.00 C ATOM 63 O LEU A 5 6.923 -7.593 -4.125 1.00 0.00 O ATOM 64 CB LEU A 5 8.599 -4.955 -3.943 1.00 0.00 C ATOM 65 CG LEU A 5 9.824 -4.145 -4.369 1.00 0.00 C ATOM 66 CD1 LEU A 5 9.411 -2.812 -4.960 1.00 0.00 C ATOM 67 CD2 LEU A 5 10.777 -3.943 -3.203 1.00 0.00 C ATOM 0 H LEU A 5 9.250 -7.139 -5.344 1.00 0.00 H new ATOM 0 HA LEU A 5 9.443 -6.299 -2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.911 -5.010 -4.787 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.086 -4.413 -3.149 1.00 0.00 H new ATOM 0 HG LEU A 5 10.348 -4.712 -5.139 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.300 -2.254 -5.255 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.781 -2.981 -5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.855 -2.241 -4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.639 -3.364 -3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.265 -3.407 -2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.111 -4.913 -2.834 1.00 0.00 H new ATOM 79 N CYS A 6 7.233 -7.182 -1.969 1.00 0.00 N ATOM 80 CA CYS A 6 6.040 -7.883 -1.569 1.00 0.00 C ATOM 81 C CYS A 6 4.984 -6.879 -1.160 1.00 0.00 C ATOM 82 O CYS A 6 5.319 -5.784 -0.691 1.00 0.00 O ATOM 83 CB CYS A 6 6.359 -8.814 -0.407 1.00 0.00 C ATOM 84 SG CYS A 6 7.770 -9.931 -0.715 1.00 0.00 S ATOM 0 H CYS A 6 7.756 -6.767 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 6 5.665 -8.477 -2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.570 -8.214 0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.477 -9.413 -0.183 1.00 0.00 H new ATOM 89 N ASP A 7 3.734 -7.235 -1.342 1.00 0.00 N ATOM 90 CA ASP A 7 2.619 -6.363 -1.008 1.00 0.00 C ATOM 91 C ASP A 7 2.179 -6.600 0.404 1.00 0.00 C ATOM 92 O ASP A 7 1.829 -7.719 0.769 1.00 0.00 O ATOM 93 CB ASP A 7 1.426 -6.584 -1.949 1.00 0.00 C ATOM 94 CG ASP A 7 1.651 -6.058 -3.334 1.00 0.00 C ATOM 95 OD1 ASP A 7 1.428 -4.856 -3.565 1.00 0.00 O ATOM 96 OD2 ASP A 7 2.039 -6.833 -4.237 1.00 0.00 O ATOM 0 H ASP A 7 3.455 -8.138 -1.726 1.00 0.00 H new ATOM 0 HA ASP A 7 2.965 -5.336 -1.122 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.210 -7.651 -2.005 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.545 -6.103 -1.525 1.00 0.00 H new ATOM 101 N VAL A 8 2.226 -5.577 1.205 1.00 0.00 N ATOM 102 CA VAL A 8 1.784 -5.670 2.579 1.00 0.00 C ATOM 103 C VAL A 8 0.701 -4.634 2.860 1.00 0.00 C ATOM 104 O VAL A 8 0.803 -3.487 2.405 1.00 0.00 O ATOM 105 CB VAL A 8 2.951 -5.543 3.610 1.00 0.00 C ATOM 106 CG1 VAL A 8 3.889 -6.728 3.495 1.00 0.00 C ATOM 107 CG2 VAL A 8 3.726 -4.241 3.429 1.00 0.00 C ATOM 0 H VAL A 8 2.569 -4.656 0.933 1.00 0.00 H new ATOM 0 HA VAL A 8 1.369 -6.670 2.707 1.00 0.00 H new ATOM 0 HB VAL A 8 2.508 -5.531 4.606 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.697 -6.625 4.220 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.339 -7.648 3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.307 -6.765 2.489 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.529 -4.190 4.164 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.150 -4.207 2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.053 -3.395 3.568 1.00 0.00 H new ATOM 117 N PRO A 9 -0.370 -5.022 3.567 1.00 0.00 N ATOM 118 CA PRO A 9 -1.460 -4.109 3.891 1.00 0.00 C ATOM 119 C PRO A 9 -0.993 -2.990 4.815 1.00 0.00 C ATOM 120 O PRO A 9 -0.378 -3.245 5.864 1.00 0.00 O ATOM 121 CB PRO A 9 -2.492 -4.987 4.618 1.00 0.00 C ATOM 122 CG PRO A 9 -2.091 -6.392 4.336 1.00 0.00 C ATOM 123 CD PRO A 9 -0.612 -6.375 4.105 1.00 0.00 C ATOM 0 HA PRO A 9 -1.859 -3.627 2.999 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.492 -4.787 5.689 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.501 -4.787 4.257 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.345 -7.043 5.172 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.616 -6.777 3.461 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.058 -6.546 5.028 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.305 -7.149 3.401 1.00 0.00 H new ATOM 131 N SER A 10 -1.249 -1.773 4.417 1.00 0.00 N ATOM 132 CA SER A 10 -0.908 -0.629 5.213 1.00 0.00 C ATOM 133 C SER A 10 -1.809 -0.547 6.450 1.00 0.00 C ATOM 134 O SER A 10 -3.011 -0.857 6.385 1.00 0.00 O ATOM 135 CB SER A 10 -1.024 0.632 4.362 1.00 0.00 C ATOM 136 OG SER A 10 -2.277 0.682 3.711 1.00 0.00 O ATOM 0 H SER A 10 -1.700 -1.548 3.530 1.00 0.00 H new ATOM 0 HA SER A 10 0.121 -0.723 5.561 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.900 1.514 4.991 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.223 0.653 3.623 1.00 0.00 H new ATOM 0 HG SER A 10 -2.270 0.075 2.942 1.00 0.00 H new ATOM 142 N GLY A 11 -1.233 -0.172 7.566 1.00 0.00 N ATOM 143 CA GLY A 11 -2.001 -0.043 8.774 1.00 0.00 C ATOM 144 C GLY A 11 -2.508 1.363 8.938 1.00 0.00 C ATOM 145 O GLY A 11 -3.615 1.583 9.405 1.00 0.00 O ATOM 0 H GLY A 11 -0.241 0.047 7.660 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.841 -0.737 8.752 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.386 -0.315 9.632 1.00 0.00 H new ATOM 149 N THR A 12 -1.707 2.308 8.522 1.00 0.00 N ATOM 150 CA THR A 12 -2.044 3.703 8.633 1.00 0.00 C ATOM 151 C THR A 12 -3.047 4.184 7.580 1.00 0.00 C ATOM 152 O THR A 12 -3.740 5.183 7.790 1.00 0.00 O ATOM 153 CB THR A 12 -0.783 4.562 8.644 1.00 0.00 C ATOM 154 OG1 THR A 12 0.221 3.935 7.822 1.00 0.00 O ATOM 155 CG2 THR A 12 -0.260 4.726 10.051 1.00 0.00 C ATOM 0 H THR A 12 -0.798 2.131 8.095 1.00 0.00 H new ATOM 0 HA THR A 12 -2.556 3.819 9.588 1.00 0.00 H new ATOM 0 HB THR A 12 -1.024 5.550 8.251 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.034 4.483 7.823 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.639 5.342 10.035 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.019 5.208 10.667 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.022 3.747 10.467 1.00 0.00 H new ATOM 163 N TRP A 13 -3.135 3.493 6.455 1.00 0.00 N ATOM 164 CA TRP A 13 -4.131 3.850 5.465 1.00 0.00 C ATOM 165 C TRP A 13 -5.404 3.134 5.834 1.00 0.00 C ATOM 166 O TRP A 13 -5.414 1.907 5.986 1.00 0.00 O ATOM 167 CB TRP A 13 -3.702 3.471 4.028 1.00 0.00 C ATOM 168 CG TRP A 13 -4.691 3.903 2.949 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.916 3.346 2.675 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.515 4.954 1.984 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.524 4.023 1.643 1.00 0.00 N ATOM 172 CE2 TRP A 13 -5.681 5.003 1.197 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.495 5.866 1.721 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -5.848 5.928 0.171 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -3.660 6.777 0.702 1.00 0.00 C ATOM 176 CH2 TRP A 13 -4.829 6.804 -0.060 1.00 0.00 C ATOM 0 H TRP A 13 -2.542 2.700 6.210 1.00 0.00 H new ATOM 0 HA TRP A 13 -4.265 4.932 5.466 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.732 3.922 3.819 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -3.569 2.391 3.973 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.340 2.499 3.194 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.453 3.826 1.271 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.588 5.858 2.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.751 5.951 -0.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.871 7.483 0.489 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.929 7.534 -0.849 1.00 0.00 H new ATOM 187 N SER A 14 -6.454 3.861 5.985 1.00 0.00 N ATOM 188 CA SER A 14 -7.694 3.283 6.349 1.00 0.00 C ATOM 189 C SER A 14 -8.743 3.745 5.352 1.00 0.00 C ATOM 190 O SER A 14 -8.716 4.894 4.896 1.00 0.00 O ATOM 191 CB SER A 14 -8.054 3.683 7.794 1.00 0.00 C ATOM 192 OG SER A 14 -9.155 2.924 8.300 1.00 0.00 O ATOM 0 H SER A 14 -6.475 4.873 5.859 1.00 0.00 H new ATOM 0 HA SER A 14 -7.640 2.195 6.322 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.187 3.537 8.438 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.300 4.744 7.826 1.00 0.00 H new ATOM 0 HG SER A 14 -9.352 3.205 9.218 1.00 0.00 H new ATOM 198 N GLY A 15 -9.620 2.851 4.978 1.00 0.00 N ATOM 199 CA GLY A 15 -10.641 3.169 4.034 1.00 0.00 C ATOM 200 C GLY A 15 -10.373 2.544 2.694 1.00 0.00 C ATOM 201 O GLY A 15 -9.749 1.469 2.607 1.00 0.00 O ATOM 0 H GLY A 15 -9.641 1.890 5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.604 2.825 4.410 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.710 4.251 3.924 1.00 0.00 H new ATOM 205 N HIS A 16 -10.821 3.202 1.675 1.00 0.00 N ATOM 206 CA HIS A 16 -10.669 2.764 0.307 1.00 0.00 C ATOM 207 C HIS A 16 -9.408 3.392 -0.281 1.00 0.00 C ATOM 208 O HIS A 16 -9.059 4.511 0.067 1.00 0.00 O ATOM 209 CB HIS A 16 -11.938 3.190 -0.474 1.00 0.00 C ATOM 210 CG HIS A 16 -11.891 3.035 -1.969 1.00 0.00 C ATOM 211 ND1 HIS A 16 -12.161 1.868 -2.641 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.625 3.962 -2.920 1.00 0.00 C ATOM 213 CE1 HIS A 16 -12.052 2.117 -3.956 1.00 0.00 C ATOM 214 NE2 HIS A 16 -11.730 3.380 -4.175 1.00 0.00 N ATOM 0 H HIS A 16 -11.320 4.087 1.764 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.562 1.681 0.244 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.781 2.610 -0.098 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.144 4.236 -0.246 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -12.401 0.972 -2.217 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.371 4.994 -2.731 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -12.207 1.382 -4.732 1.00 0.00 H new ATOM 222 N CYS A 17 -8.702 2.669 -1.111 1.00 0.00 N ATOM 223 CA CYS A 17 -7.531 3.211 -1.767 1.00 0.00 C ATOM 224 C CYS A 17 -7.943 3.723 -3.129 1.00 0.00 C ATOM 225 O CYS A 17 -8.162 2.939 -4.052 1.00 0.00 O ATOM 226 CB CYS A 17 -6.431 2.148 -1.915 1.00 0.00 C ATOM 227 SG CYS A 17 -4.786 2.790 -2.431 1.00 0.00 S ATOM 0 H CYS A 17 -8.915 1.701 -1.352 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.124 4.021 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.319 1.630 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.759 1.407 -2.644 1.00 0.00 H new ATOM 232 N GLY A 18 -8.116 5.019 -3.236 1.00 0.00 N ATOM 233 CA GLY A 18 -8.508 5.607 -4.493 1.00 0.00 C ATOM 234 C GLY A 18 -7.482 6.593 -4.972 1.00 0.00 C ATOM 235 O GLY A 18 -7.785 7.515 -5.738 1.00 0.00 O ATOM 0 H GLY A 18 -7.992 5.683 -2.472 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.640 4.823 -5.239 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.471 6.105 -4.380 1.00 0.00 H new ATOM 239 N SER A 19 -6.282 6.428 -4.502 1.00 0.00 N ATOM 240 CA SER A 19 -5.210 7.282 -4.870 1.00 0.00 C ATOM 241 C SER A 19 -3.942 6.489 -4.845 1.00 0.00 C ATOM 242 O SER A 19 -3.426 6.146 -3.779 1.00 0.00 O ATOM 243 CB SER A 19 -5.119 8.493 -3.941 1.00 0.00 C ATOM 244 OG SER A 19 -4.116 9.395 -4.371 1.00 0.00 O ATOM 0 H SER A 19 -6.025 5.689 -3.848 1.00 0.00 H new ATOM 0 HA SER A 19 -5.383 7.668 -5.874 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.082 9.004 -3.910 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.902 8.160 -2.926 1.00 0.00 H new ATOM 0 HG SER A 19 -4.365 10.308 -4.115 1.00 0.00 H new ATOM 250 N SER A 20 -3.458 6.183 -6.005 1.00 0.00 N ATOM 251 CA SER A 20 -2.289 5.384 -6.158 1.00 0.00 C ATOM 252 C SER A 20 -1.040 6.169 -5.742 1.00 0.00 C ATOM 253 O SER A 20 -0.088 5.604 -5.199 1.00 0.00 O ATOM 254 CB SER A 20 -2.210 4.958 -7.605 1.00 0.00 C ATOM 255 OG SER A 20 -3.464 4.404 -8.013 1.00 0.00 O ATOM 0 H SER A 20 -3.872 6.487 -6.886 1.00 0.00 H new ATOM 0 HA SER A 20 -2.341 4.505 -5.515 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.958 5.813 -8.233 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.417 4.222 -7.735 1.00 0.00 H new ATOM 0 HG SER A 20 -3.410 4.130 -8.952 1.00 0.00 H new ATOM 261 N SER A 21 -1.085 7.469 -5.938 1.00 0.00 N ATOM 262 CA SER A 21 0.030 8.327 -5.642 1.00 0.00 C ATOM 263 C SER A 21 0.102 8.640 -4.144 1.00 0.00 C ATOM 264 O SER A 21 1.185 8.592 -3.525 1.00 0.00 O ATOM 265 CB SER A 21 -0.138 9.595 -6.461 1.00 0.00 C ATOM 266 OG SER A 21 -1.465 10.093 -6.320 1.00 0.00 O ATOM 0 H SER A 21 -1.900 7.957 -6.308 1.00 0.00 H new ATOM 0 HA SER A 21 0.966 7.833 -5.902 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.579 10.348 -6.132 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.073 9.391 -7.511 1.00 0.00 H new ATOM 0 HG SER A 21 -1.565 10.911 -6.850 1.00 0.00 H new ATOM 272 N LYS A 22 -1.054 8.889 -3.542 1.00 0.00 N ATOM 273 CA LYS A 22 -1.100 9.183 -2.131 1.00 0.00 C ATOM 274 C LYS A 22 -0.867 7.941 -1.321 1.00 0.00 C ATOM 275 O LYS A 22 -0.379 8.024 -0.200 1.00 0.00 O ATOM 276 CB LYS A 22 -2.388 9.895 -1.728 1.00 0.00 C ATOM 277 CG LYS A 22 -2.503 11.320 -2.268 1.00 0.00 C ATOM 278 CD LYS A 22 -1.429 12.224 -1.671 1.00 0.00 C ATOM 279 CE LYS A 22 -1.572 13.671 -2.128 1.00 0.00 C ATOM 280 NZ LYS A 22 -2.895 14.245 -1.787 1.00 0.00 N ATOM 0 H LYS A 22 -1.960 8.892 -4.011 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.290 9.879 -1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.239 9.313 -2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.451 9.923 -0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.410 11.309 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.490 11.721 -2.036 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.485 12.182 -0.583 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.445 11.851 -1.954 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.789 14.273 -1.668 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.423 13.725 -3.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.864 15.279 -1.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.619 13.850 -2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.132 14.010 -0.802 1.00 0.00 H new ATOM 294 N CYS A 23 -1.204 6.792 -1.894 1.00 0.00 N ATOM 295 CA CYS A 23 -0.905 5.514 -1.278 1.00 0.00 C ATOM 296 C CYS A 23 0.605 5.405 -1.089 1.00 0.00 C ATOM 297 O CYS A 23 1.065 5.214 0.026 1.00 0.00 O ATOM 298 CB CYS A 23 -1.460 4.353 -2.129 1.00 0.00 C ATOM 299 SG CYS A 23 -1.022 2.658 -1.580 1.00 0.00 S ATOM 0 H CYS A 23 -1.687 6.724 -2.790 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.389 5.448 -0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.547 4.435 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.109 4.482 -3.153 1.00 0.00 H new ATOM 304 N SER A 24 1.372 5.644 -2.166 1.00 0.00 N ATOM 305 CA SER A 24 2.827 5.588 -2.106 1.00 0.00 C ATOM 306 C SER A 24 3.368 6.600 -1.076 1.00 0.00 C ATOM 307 O SER A 24 4.128 6.236 -0.148 1.00 0.00 O ATOM 308 CB SER A 24 3.411 5.917 -3.487 1.00 0.00 C ATOM 309 OG SER A 24 2.823 5.128 -4.508 1.00 0.00 O ATOM 0 H SER A 24 1.000 5.878 -3.086 1.00 0.00 H new ATOM 0 HA SER A 24 3.122 4.583 -1.804 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.253 6.973 -3.707 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.488 5.752 -3.475 1.00 0.00 H new ATOM 0 HG SER A 24 2.553 4.262 -4.138 1.00 0.00 H new ATOM 315 N GLN A 25 2.924 7.845 -1.218 1.00 0.00 N ATOM 316 CA GLN A 25 3.379 8.945 -0.391 1.00 0.00 C ATOM 317 C GLN A 25 3.089 8.701 1.093 1.00 0.00 C ATOM 318 O GLN A 25 4.008 8.702 1.909 1.00 0.00 O ATOM 319 CB GLN A 25 2.730 10.248 -0.855 1.00 0.00 C ATOM 320 CG GLN A 25 3.219 11.484 -0.122 1.00 0.00 C ATOM 321 CD GLN A 25 2.503 12.742 -0.556 1.00 0.00 C ATOM 322 OE1 GLN A 25 2.061 12.868 -1.697 1.00 0.00 O ATOM 323 NE2 GLN A 25 2.397 13.683 0.329 1.00 0.00 N ATOM 0 H GLN A 25 2.233 8.116 -1.918 1.00 0.00 H new ATOM 0 HA GLN A 25 4.461 9.021 -0.501 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.917 10.374 -1.921 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.650 10.168 -0.728 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.081 11.344 0.950 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.289 11.603 -0.293 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.775 13.546 1.267 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.936 14.560 0.088 1.00 0.00 H new ATOM 332 N GLN A 26 1.823 8.445 1.429 1.00 0.00 N ATOM 333 CA GLN A 26 1.414 8.269 2.822 1.00 0.00 C ATOM 334 C GLN A 26 2.095 7.052 3.427 1.00 0.00 C ATOM 335 O GLN A 26 2.505 7.077 4.577 1.00 0.00 O ATOM 336 CB GLN A 26 -0.116 8.161 2.944 1.00 0.00 C ATOM 337 CG GLN A 26 -0.628 8.159 4.380 1.00 0.00 C ATOM 338 CD GLN A 26 -2.138 8.159 4.469 1.00 0.00 C ATOM 339 OE1 GLN A 26 -2.766 9.214 4.475 1.00 0.00 O ATOM 340 NE2 GLN A 26 -2.725 7.004 4.583 1.00 0.00 N ATOM 0 H GLN A 26 1.064 8.355 0.754 1.00 0.00 H new ATOM 0 HA GLN A 26 1.727 9.151 3.381 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.572 8.994 2.408 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.445 7.246 2.451 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.239 7.282 4.897 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.239 9.034 4.900 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.171 6.147 4.574 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.739 6.955 4.681 1.00 0.00 H new ATOM 349 N CYS A 27 2.236 6.021 2.628 1.00 0.00 N ATOM 350 CA CYS A 27 2.907 4.795 3.018 1.00 0.00 C ATOM 351 C CYS A 27 4.334 5.090 3.532 1.00 0.00 C ATOM 352 O CYS A 27 4.657 4.854 4.768 1.00 0.00 O ATOM 353 CB CYS A 27 2.943 3.856 1.800 1.00 0.00 C ATOM 354 SG CYS A 27 3.890 2.337 1.990 1.00 0.00 S ATOM 0 H CYS A 27 1.883 6.006 1.671 1.00 0.00 H new ATOM 0 HA CYS A 27 2.364 4.318 3.834 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.918 3.590 1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.350 4.409 0.954 1.00 0.00 H new ATOM 359 N LYS A 28 5.153 5.669 2.635 1.00 0.00 N ATOM 360 CA LYS A 28 6.554 5.961 2.917 1.00 0.00 C ATOM 361 C LYS A 28 6.676 6.944 4.055 1.00 0.00 C ATOM 362 O LYS A 28 7.412 6.702 5.019 1.00 0.00 O ATOM 363 CB LYS A 28 7.243 6.560 1.695 1.00 0.00 C ATOM 364 CG LYS A 28 7.162 5.724 0.436 1.00 0.00 C ATOM 365 CD LYS A 28 7.934 6.353 -0.718 1.00 0.00 C ATOM 366 CE LYS A 28 7.420 7.739 -1.071 1.00 0.00 C ATOM 367 NZ LYS A 28 8.206 8.351 -2.162 1.00 0.00 N ATOM 0 H LYS A 28 4.855 5.944 1.699 1.00 0.00 H new ATOM 0 HA LYS A 28 7.032 5.019 3.185 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.804 7.537 1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.293 6.726 1.935 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.557 4.728 0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.118 5.601 0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.990 6.416 -0.454 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.863 5.708 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.373 7.674 -1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.462 8.378 -0.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.827 9.295 -2.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.200 8.435 -1.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.145 7.753 -3.011 1.00 0.00 H new ATOM 381 N ASP A 29 5.941 8.035 3.938 1.00 0.00 N ATOM 382 CA ASP A 29 5.965 9.121 4.905 1.00 0.00 C ATOM 383 C ASP A 29 5.596 8.659 6.298 1.00 0.00 C ATOM 384 O ASP A 29 6.288 8.980 7.259 1.00 0.00 O ATOM 385 CB ASP A 29 5.039 10.253 4.461 1.00 0.00 C ATOM 386 CG ASP A 29 4.891 11.340 5.494 1.00 0.00 C ATOM 387 OD1 ASP A 29 5.775 12.207 5.607 1.00 0.00 O ATOM 388 OD2 ASP A 29 3.852 11.370 6.195 1.00 0.00 O ATOM 0 H ASP A 29 5.302 8.195 3.159 1.00 0.00 H new ATOM 0 HA ASP A 29 6.990 9.489 4.946 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.424 10.688 3.539 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.056 9.841 4.233 1.00 0.00 H new ATOM 393 N ARG A 30 4.533 7.881 6.407 1.00 0.00 N ATOM 394 CA ARG A 30 4.083 7.439 7.704 1.00 0.00 C ATOM 395 C ARG A 30 5.014 6.437 8.347 1.00 0.00 C ATOM 396 O ARG A 30 5.678 6.781 9.339 1.00 0.00 O ATOM 397 CB ARG A 30 2.639 6.917 7.706 1.00 0.00 C ATOM 398 CG ARG A 30 1.569 7.976 7.462 1.00 0.00 C ATOM 399 CD ARG A 30 1.623 9.091 8.499 1.00 0.00 C ATOM 400 NE ARG A 30 0.518 10.046 8.335 1.00 0.00 N ATOM 401 CZ ARG A 30 0.505 11.303 8.802 1.00 0.00 C ATOM 402 NH1 ARG A 30 1.605 11.841 9.332 1.00 0.00 N ATOM 403 NH2 ARG A 30 -0.595 12.032 8.693 1.00 0.00 N ATOM 0 H ARG A 30 3.975 7.549 5.620 1.00 0.00 H new ATOM 0 HA ARG A 30 4.099 8.341 8.316 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.547 6.146 6.941 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.443 6.439 8.666 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.699 8.400 6.466 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.585 7.508 7.483 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.584 8.659 9.499 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.574 9.618 8.416 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.306 9.727 7.825 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.465 11.295 9.384 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.586 12.798 9.685 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.427 11.637 8.255 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.610 12.989 9.047 1.00 0.00 H new ATOM 417 N GLU A 31 5.131 5.223 7.785 1.00 0.00 N ATOM 418 CA GLU A 31 5.868 4.184 8.541 1.00 0.00 C ATOM 419 C GLU A 31 6.133 2.916 7.767 1.00 0.00 C ATOM 420 O GLU A 31 6.405 1.871 8.365 1.00 0.00 O ATOM 421 CB GLU A 31 5.099 3.841 9.837 1.00 0.00 C ATOM 422 CG GLU A 31 3.647 3.445 9.638 1.00 0.00 C ATOM 423 CD GLU A 31 2.942 3.232 10.948 1.00 0.00 C ATOM 424 OE1 GLU A 31 2.779 4.203 11.712 1.00 0.00 O ATOM 425 OE2 GLU A 31 2.541 2.085 11.250 1.00 0.00 O ATOM 0 H GLU A 31 4.758 4.943 6.878 1.00 0.00 H new ATOM 0 HA GLU A 31 6.845 4.614 8.761 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.616 3.025 10.343 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.136 4.703 10.502 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.133 4.221 9.071 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.597 2.531 9.046 1.00 0.00 H new ATOM 432 N HIS A 32 6.130 2.971 6.476 1.00 0.00 N ATOM 433 CA HIS A 32 6.315 1.742 5.763 1.00 0.00 C ATOM 434 C HIS A 32 7.682 1.617 5.127 1.00 0.00 C ATOM 435 O HIS A 32 8.712 1.588 5.830 1.00 0.00 O ATOM 436 CB HIS A 32 5.206 1.472 4.764 1.00 0.00 C ATOM 437 CG HIS A 32 3.838 1.406 5.350 1.00 0.00 C ATOM 438 ND1 HIS A 32 3.055 2.513 5.570 1.00 0.00 N ATOM 439 CD2 HIS A 32 3.104 0.344 5.734 1.00 0.00 C ATOM 440 CE1 HIS A 32 1.896 2.109 6.067 1.00 0.00 C ATOM 441 NE2 HIS A 32 1.865 0.792 6.191 1.00 0.00 N ATOM 0 H HIS A 32 6.008 3.811 5.910 1.00 0.00 H new ATOM 0 HA HIS A 32 6.258 0.962 6.522 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.223 2.253 4.004 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.414 0.530 4.257 1.00 0.00 H new ATOM 0 HD1 HIS A 32 3.321 3.480 5.383 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.423 -0.687 5.694 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.083 2.768 6.336 1.00 0.00 H new ATOM 449 N PHE A 33 7.715 1.624 3.812 1.00 0.00 N ATOM 450 CA PHE A 33 8.915 1.325 3.085 1.00 0.00 C ATOM 451 C PHE A 33 9.121 2.338 1.990 1.00 0.00 C ATOM 452 O PHE A 33 8.153 2.899 1.457 1.00 0.00 O ATOM 453 CB PHE A 33 8.822 -0.096 2.486 1.00 0.00 C ATOM 454 CG PHE A 33 8.530 -1.163 3.515 1.00 0.00 C ATOM 455 CD1 PHE A 33 9.548 -1.732 4.251 1.00 0.00 C ATOM 456 CD2 PHE A 33 7.223 -1.573 3.760 1.00 0.00 C ATOM 457 CE1 PHE A 33 9.278 -2.688 5.213 1.00 0.00 C ATOM 458 CE2 PHE A 33 6.950 -2.528 4.718 1.00 0.00 C ATOM 459 CZ PHE A 33 7.980 -3.085 5.447 1.00 0.00 C ATOM 0 H PHE A 33 6.909 1.837 3.224 1.00 0.00 H new ATOM 0 HA PHE A 33 9.765 1.368 3.766 1.00 0.00 H new ATOM 0 HB2 PHE A 33 8.041 -0.111 1.726 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.760 -0.333 1.984 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.569 -1.427 4.074 1.00 0.00 H new ATOM 0 HD2 PHE A 33 6.413 -1.139 3.194 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.086 -3.124 5.782 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.931 -2.839 4.897 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.769 -3.831 6.199 1.00 0.00 H new ATOM 469 N ALA A 34 10.367 2.518 1.622 1.00 0.00 N ATOM 470 CA ALA A 34 10.801 3.488 0.627 1.00 0.00 C ATOM 471 C ALA A 34 10.274 3.156 -0.762 1.00 0.00 C ATOM 472 O ALA A 34 10.293 3.992 -1.655 1.00 0.00 O ATOM 473 CB ALA A 34 12.315 3.522 0.601 1.00 0.00 C ATOM 0 H ALA A 34 11.138 1.978 2.016 1.00 0.00 H new ATOM 0 HA ALA A 34 10.399 4.462 0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.650 4.246 -0.142 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.689 3.810 1.583 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.697 2.534 0.343 1.00 0.00 H new ATOM 479 N TYR A 35 9.789 1.951 -0.926 1.00 0.00 N ATOM 480 CA TYR A 35 9.290 1.490 -2.205 1.00 0.00 C ATOM 481 C TYR A 35 7.832 1.889 -2.400 1.00 0.00 C ATOM 482 O TYR A 35 7.229 1.603 -3.438 1.00 0.00 O ATOM 483 CB TYR A 35 9.489 -0.025 -2.339 1.00 0.00 C ATOM 484 CG TYR A 35 10.941 -0.432 -2.214 1.00 0.00 C ATOM 485 CD1 TYR A 35 11.786 -0.390 -3.309 1.00 0.00 C ATOM 486 CD2 TYR A 35 11.475 -0.820 -0.993 1.00 0.00 C ATOM 487 CE1 TYR A 35 13.119 -0.716 -3.194 1.00 0.00 C ATOM 488 CE2 TYR A 35 12.802 -1.153 -0.873 1.00 0.00 C ATOM 489 CZ TYR A 35 13.619 -1.095 -1.974 1.00 0.00 C ATOM 490 OH TYR A 35 14.947 -1.389 -1.849 1.00 0.00 O ATOM 0 H TYR A 35 9.727 1.259 -0.179 1.00 0.00 H new ATOM 0 HA TYR A 35 9.862 1.973 -2.997 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.905 -0.534 -1.572 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.104 -0.355 -3.304 1.00 0.00 H new ATOM 0 HD1 TYR A 35 11.393 -0.096 -4.271 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.836 -0.861 -0.123 1.00 0.00 H new ATOM 0 HE1 TYR A 35 13.766 -0.674 -4.058 1.00 0.00 H new ATOM 0 HE2 TYR A 35 13.200 -1.459 0.083 1.00 0.00 H new ATOM 0 HH TYR A 35 15.104 -1.833 -0.990 1.00 0.00 H new ATOM 500 N GLY A 36 7.272 2.540 -1.387 1.00 0.00 N ATOM 501 CA GLY A 36 5.937 3.061 -1.487 1.00 0.00 C ATOM 502 C GLY A 36 4.887 1.997 -1.444 1.00 0.00 C ATOM 503 O GLY A 36 5.059 0.970 -0.792 1.00 0.00 O ATOM 0 H GLY A 36 7.731 2.713 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.766 3.765 -0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.841 3.621 -2.417 1.00 0.00 H new ATOM 507 N GLY A 37 3.828 2.222 -2.158 1.00 0.00 N ATOM 508 CA GLY A 37 2.737 1.322 -2.166 1.00 0.00 C ATOM 509 C GLY A 37 1.787 1.686 -3.245 1.00 0.00 C ATOM 510 O GLY A 37 1.909 2.763 -3.829 1.00 0.00 O ATOM 0 H GLY A 37 3.704 3.042 -2.752 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.096 0.304 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.230 1.344 -1.201 1.00 0.00 H new ATOM 514 N ALA A 38 0.853 0.826 -3.510 1.00 0.00 N ATOM 515 CA ALA A 38 -0.121 1.046 -4.547 1.00 0.00 C ATOM 516 C ALA A 38 -1.435 0.425 -4.129 1.00 0.00 C ATOM 517 O ALA A 38 -1.475 -0.370 -3.179 1.00 0.00 O ATOM 518 CB ALA A 38 0.362 0.457 -5.858 1.00 0.00 C ATOM 0 H ALA A 38 0.740 -0.057 -3.012 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.263 2.116 -4.696 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.385 0.631 -6.632 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.300 0.931 -6.146 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.518 -0.615 -5.739 1.00 0.00 H new ATOM 524 N CYS A 39 -2.487 0.768 -4.810 1.00 0.00 N ATOM 525 CA CYS A 39 -3.788 0.253 -4.483 1.00 0.00 C ATOM 526 C CYS A 39 -3.922 -1.168 -5.023 1.00 0.00 C ATOM 527 O CYS A 39 -3.786 -1.400 -6.227 1.00 0.00 O ATOM 528 CB CYS A 39 -4.885 1.163 -5.057 1.00 0.00 C ATOM 529 SG CYS A 39 -4.835 2.902 -4.469 1.00 0.00 S ATOM 0 H CYS A 39 -2.471 1.409 -5.604 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.906 0.231 -3.400 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.807 1.160 -6.144 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.857 0.738 -4.806 1.00 0.00 H new ATOM 534 N HIS A 40 -4.149 -2.106 -4.135 1.00 0.00 N ATOM 535 CA HIS A 40 -4.288 -3.509 -4.493 1.00 0.00 C ATOM 536 C HIS A 40 -5.574 -4.027 -3.846 1.00 0.00 C ATOM 537 O HIS A 40 -5.832 -3.753 -2.655 1.00 0.00 O ATOM 538 CB HIS A 40 -3.043 -4.277 -4.000 1.00 0.00 C ATOM 539 CG HIS A 40 -2.949 -5.730 -4.383 1.00 0.00 C ATOM 540 ND1 HIS A 40 -3.140 -6.779 -3.500 1.00 0.00 N ATOM 541 CD2 HIS A 40 -2.591 -6.296 -5.560 1.00 0.00 C ATOM 542 CE1 HIS A 40 -2.889 -7.919 -4.147 1.00 0.00 C ATOM 543 NE2 HIS A 40 -2.550 -7.684 -5.409 1.00 0.00 N ATOM 0 H HIS A 40 -4.244 -1.923 -3.136 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.355 -3.649 -5.572 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.157 -3.767 -4.379 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.010 -4.209 -2.913 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.372 -5.759 -6.471 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.953 -8.902 -3.703 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -2.309 -8.374 -6.121 1.00 0.00 H new ATOM 551 N TYR A 41 -6.424 -4.684 -4.629 1.00 0.00 N ATOM 552 CA TYR A 41 -7.703 -5.136 -4.118 1.00 0.00 C ATOM 553 C TYR A 41 -7.558 -6.255 -3.100 1.00 0.00 C ATOM 554 O TYR A 41 -6.709 -7.150 -3.234 1.00 0.00 O ATOM 555 CB TYR A 41 -8.695 -5.552 -5.235 1.00 0.00 C ATOM 556 CG TYR A 41 -10.129 -5.761 -4.716 1.00 0.00 C ATOM 557 CD1 TYR A 41 -10.967 -4.677 -4.518 1.00 0.00 C ATOM 558 CD2 TYR A 41 -10.630 -7.025 -4.407 1.00 0.00 C ATOM 559 CE1 TYR A 41 -12.248 -4.832 -4.032 1.00 0.00 C ATOM 560 CE2 TYR A 41 -11.921 -7.185 -3.921 1.00 0.00 C ATOM 561 CZ TYR A 41 -12.720 -6.083 -3.736 1.00 0.00 C ATOM 562 OH TYR A 41 -14.002 -6.232 -3.253 1.00 0.00 O ATOM 0 H TYR A 41 -6.249 -4.911 -5.608 1.00 0.00 H new ATOM 0 HA TYR A 41 -8.127 -4.268 -3.613 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -8.703 -4.786 -6.011 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -8.345 -6.473 -5.700 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -10.608 -3.685 -4.750 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -10.004 -7.894 -4.548 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -12.879 -3.968 -3.885 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -12.295 -8.171 -3.690 1.00 0.00 H new ATOM 0 HH TYR A 41 -14.183 -7.182 -3.094 1.00 0.00 H new ATOM 572 N GLN A 42 -8.380 -6.171 -2.099 1.00 0.00 N ATOM 573 CA GLN A 42 -8.512 -7.121 -1.053 1.00 0.00 C ATOM 574 C GLN A 42 -9.923 -6.945 -0.566 1.00 0.00 C ATOM 575 O GLN A 42 -10.473 -5.866 -0.737 1.00 0.00 O ATOM 576 CB GLN A 42 -7.509 -6.825 0.081 1.00 0.00 C ATOM 577 CG GLN A 42 -7.644 -7.739 1.295 1.00 0.00 C ATOM 578 CD GLN A 42 -6.605 -7.475 2.355 1.00 0.00 C ATOM 579 OE1 GLN A 42 -5.530 -8.074 2.353 1.00 0.00 O ATOM 580 NE2 GLN A 42 -6.906 -6.586 3.267 1.00 0.00 N ATOM 0 H GLN A 42 -9.016 -5.381 -1.990 1.00 0.00 H new ATOM 0 HA GLN A 42 -8.309 -8.138 -1.388 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -6.497 -6.912 -0.314 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.638 -5.792 0.403 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.636 -7.613 1.728 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.568 -8.777 0.971 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -7.807 -6.109 3.237 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -6.239 -6.370 4.008 1.00 0.00 H new ATOM 589 N PHE A 43 -10.529 -7.973 -0.045 1.00 0.00 N ATOM 590 CA PHE A 43 -11.855 -7.842 0.511 1.00 0.00 C ATOM 591 C PHE A 43 -11.773 -6.894 1.729 1.00 0.00 C ATOM 592 O PHE A 43 -10.828 -6.997 2.516 1.00 0.00 O ATOM 593 CB PHE A 43 -12.379 -9.234 0.928 1.00 0.00 C ATOM 594 CG PHE A 43 -13.771 -9.245 1.506 1.00 0.00 C ATOM 595 CD1 PHE A 43 -14.876 -9.322 0.679 1.00 0.00 C ATOM 596 CD2 PHE A 43 -13.971 -9.182 2.878 1.00 0.00 C ATOM 597 CE1 PHE A 43 -16.153 -9.333 1.204 1.00 0.00 C ATOM 598 CE2 PHE A 43 -15.244 -9.193 3.406 1.00 0.00 C ATOM 599 CZ PHE A 43 -16.336 -9.268 2.569 1.00 0.00 C ATOM 0 H PHE A 43 -10.132 -8.911 0.009 1.00 0.00 H new ATOM 0 HA PHE A 43 -12.546 -7.429 -0.224 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -12.359 -9.889 0.057 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.694 -9.658 1.662 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -14.739 -9.374 -0.391 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -13.119 -9.124 3.539 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -17.007 -9.392 0.546 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -15.386 -9.143 4.475 1.00 0.00 H new ATOM 0 HZ PHE A 43 -17.334 -9.276 2.982 1.00 0.00 H new ATOM 609 N PRO A 44 -12.726 -5.958 1.911 1.00 0.00 N ATOM 610 CA PRO A 44 -13.876 -5.765 1.026 1.00 0.00 C ATOM 611 C PRO A 44 -13.729 -4.566 0.050 1.00 0.00 C ATOM 612 O PRO A 44 -14.679 -4.194 -0.645 1.00 0.00 O ATOM 613 CB PRO A 44 -14.969 -5.475 2.044 1.00 0.00 C ATOM 614 CG PRO A 44 -14.278 -4.738 3.165 1.00 0.00 C ATOM 615 CD PRO A 44 -12.798 -5.045 3.057 1.00 0.00 C ATOM 0 HA PRO A 44 -14.042 -6.616 0.365 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -15.764 -4.871 1.607 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -15.428 -6.396 2.402 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.455 -3.665 3.087 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -14.667 -5.056 4.132 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -12.211 -4.142 2.890 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -12.416 -5.509 3.966 1.00 0.00 H new ATOM 623 N SER A 45 -12.565 -3.969 0.007 1.00 0.00 N ATOM 624 CA SER A 45 -12.319 -2.851 -0.860 1.00 0.00 C ATOM 625 C SER A 45 -10.831 -2.726 -1.037 1.00 0.00 C ATOM 626 O SER A 45 -10.057 -3.122 -0.143 1.00 0.00 O ATOM 627 CB SER A 45 -12.900 -1.548 -0.278 1.00 0.00 C ATOM 628 OG SER A 45 -12.933 -0.497 -1.252 1.00 0.00 O ATOM 0 H SER A 45 -11.763 -4.246 0.573 1.00 0.00 H new ATOM 0 HA SER A 45 -12.809 -3.018 -1.819 1.00 0.00 H new ATOM 0 HB2 SER A 45 -13.909 -1.733 0.091 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.301 -1.233 0.576 1.00 0.00 H new ATOM 0 HG SER A 45 -13.588 0.180 -0.981 1.00 0.00 H new ATOM 634 N VAL A 46 -10.432 -2.188 -2.164 1.00 0.00 N ATOM 635 CA VAL A 46 -9.036 -2.042 -2.505 1.00 0.00 C ATOM 636 C VAL A 46 -8.292 -1.210 -1.469 1.00 0.00 C ATOM 637 O VAL A 46 -8.706 -0.098 -1.108 1.00 0.00 O ATOM 638 CB VAL A 46 -8.829 -1.540 -3.972 1.00 0.00 C ATOM 639 CG1 VAL A 46 -9.631 -0.323 -4.255 1.00 0.00 C ATOM 640 CG2 VAL A 46 -7.391 -1.256 -4.278 1.00 0.00 C ATOM 0 H VAL A 46 -11.071 -1.836 -2.877 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.588 -3.035 -2.477 1.00 0.00 H new ATOM 0 HB VAL A 46 -9.169 -2.353 -4.613 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -9.460 -0.006 -5.284 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -10.689 -0.544 -4.115 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -9.334 0.475 -3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -7.299 -0.911 -5.308 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.021 -0.485 -3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.805 -2.165 -4.147 1.00 0.00 H new ATOM 650 N LYS A 47 -7.216 -1.765 -0.984 1.00 0.00 N ATOM 651 CA LYS A 47 -6.489 -1.186 0.095 1.00 0.00 C ATOM 652 C LYS A 47 -5.131 -0.745 -0.422 1.00 0.00 C ATOM 653 O LYS A 47 -4.728 -1.126 -1.524 1.00 0.00 O ATOM 654 CB LYS A 47 -6.324 -2.244 1.202 1.00 0.00 C ATOM 655 CG LYS A 47 -6.069 -1.698 2.610 1.00 0.00 C ATOM 656 CD LYS A 47 -7.276 -0.916 3.148 1.00 0.00 C ATOM 657 CE LYS A 47 -8.549 -1.774 3.181 1.00 0.00 C ATOM 658 NZ LYS A 47 -9.697 -1.044 3.740 1.00 0.00 N ATOM 0 H LYS A 47 -6.822 -2.638 -1.334 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.016 -0.323 0.502 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.224 -2.859 1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -5.497 -2.900 0.931 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.842 -2.524 3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.193 -1.049 2.595 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -7.056 -0.555 4.153 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.446 -0.038 2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.788 -2.105 2.170 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.366 -2.670 3.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -10.581 -1.496 3.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.646 -1.060 4.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -9.677 -0.059 3.408 1.00 0.00 H new ATOM 672 N CYS A 48 -4.464 0.067 0.336 1.00 0.00 N ATOM 673 CA CYS A 48 -3.144 0.519 -0.006 1.00 0.00 C ATOM 674 C CYS A 48 -2.157 -0.561 0.426 1.00 0.00 C ATOM 675 O CYS A 48 -2.055 -0.886 1.620 1.00 0.00 O ATOM 676 CB CYS A 48 -2.873 1.864 0.705 1.00 0.00 C ATOM 677 SG CYS A 48 -1.237 2.629 0.431 1.00 0.00 S ATOM 0 H CYS A 48 -4.819 0.440 1.217 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.039 0.685 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.637 2.575 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.002 1.713 1.777 1.00 0.00 H new ATOM 682 N PHE A 49 -1.518 -1.177 -0.526 1.00 0.00 N ATOM 683 CA PHE A 49 -0.542 -2.199 -0.247 1.00 0.00 C ATOM 684 C PHE A 49 0.827 -1.682 -0.527 1.00 0.00 C ATOM 685 O PHE A 49 1.153 -1.301 -1.668 1.00 0.00 O ATOM 686 CB PHE A 49 -0.791 -3.489 -1.027 1.00 0.00 C ATOM 687 CG PHE A 49 -1.878 -4.370 -0.469 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.215 -4.043 -0.599 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.548 -5.550 0.169 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.194 -4.876 -0.099 1.00 0.00 C ATOM 691 CE2 PHE A 49 -2.520 -6.380 0.670 1.00 0.00 C ATOM 692 CZ PHE A 49 -3.845 -6.043 0.535 1.00 0.00 C ATOM 0 H PHE A 49 -1.656 -0.988 -1.519 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.635 -2.450 0.810 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -1.045 -3.231 -2.055 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.137 -4.060 -1.062 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.496 -3.127 -1.097 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.509 -5.824 0.275 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.235 -4.610 -0.206 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.243 -7.297 1.170 1.00 0.00 H new ATOM 0 HZ PHE A 49 -4.611 -6.695 0.927 1.00 0.00 H new ATOM 702 N CYS A 50 1.619 -1.673 0.482 1.00 0.00 N ATOM 703 CA CYS A 50 2.939 -1.167 0.401 1.00 0.00 C ATOM 704 C CYS A 50 3.887 -2.212 -0.095 1.00 0.00 C ATOM 705 O CYS A 50 3.685 -3.409 0.125 1.00 0.00 O ATOM 706 CB CYS A 50 3.382 -0.605 1.734 1.00 0.00 C ATOM 707 SG CYS A 50 2.481 0.896 2.211 1.00 0.00 S ATOM 0 H CYS A 50 1.363 -2.024 1.405 1.00 0.00 H new ATOM 0 HA CYS A 50 2.946 -0.351 -0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.245 -1.364 2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 50 4.448 -0.383 1.691 1.00 0.00 H new ATOM 712 N LYS A 51 4.894 -1.765 -0.780 1.00 0.00 N ATOM 713 CA LYS A 51 5.882 -2.621 -1.337 1.00 0.00 C ATOM 714 C LYS A 51 7.037 -2.715 -0.398 1.00 0.00 C ATOM 715 O LYS A 51 7.785 -1.756 -0.213 1.00 0.00 O ATOM 716 CB LYS A 51 6.350 -2.091 -2.683 1.00 0.00 C ATOM 717 CG LYS A 51 5.272 -2.041 -3.750 1.00 0.00 C ATOM 718 CD LYS A 51 4.800 -3.437 -4.144 1.00 0.00 C ATOM 719 CE LYS A 51 3.756 -3.382 -5.251 1.00 0.00 C ATOM 720 NZ LYS A 51 2.468 -2.807 -4.799 1.00 0.00 N ATOM 0 H LYS A 51 5.050 -0.775 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 51 5.451 -3.611 -1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.752 -1.088 -2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 51 7.168 -2.716 -3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.425 -1.461 -3.384 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.655 -1.525 -4.630 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.652 -4.030 -4.476 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.381 -3.940 -3.272 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.143 -2.788 -6.079 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.585 -4.388 -5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.807 -2.763 -5.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.064 -3.405 -4.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.627 -1.848 -4.428 1.00 0.00 H new ATOM 734 N ARG A 52 7.154 -3.830 0.229 1.00 0.00 N ATOM 735 CA ARG A 52 8.255 -4.050 1.122 1.00 0.00 C ATOM 736 C ARG A 52 9.333 -4.763 0.392 1.00 0.00 C ATOM 737 O ARG A 52 9.057 -5.478 -0.576 1.00 0.00 O ATOM 738 CB ARG A 52 7.881 -4.861 2.358 1.00 0.00 C ATOM 739 CG ARG A 52 7.366 -6.253 2.072 1.00 0.00 C ATOM 740 CD ARG A 52 7.599 -7.160 3.258 1.00 0.00 C ATOM 741 NE ARG A 52 9.041 -7.374 3.480 1.00 0.00 N ATOM 742 CZ ARG A 52 9.579 -7.967 4.543 1.00 0.00 C ATOM 743 NH1 ARG A 52 8.814 -8.370 5.553 1.00 0.00 N ATOM 744 NH2 ARG A 52 10.892 -8.142 4.593 1.00 0.00 N ATOM 0 H ARG A 52 6.504 -4.612 0.146 1.00 0.00 H new ATOM 0 HA ARG A 52 8.582 -3.070 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 52 8.756 -4.938 3.003 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.121 -4.315 2.917 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.301 -6.213 1.842 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.867 -6.659 1.193 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.151 -6.722 4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.106 -8.118 3.091 1.00 0.00 H new ATOM 0 HE ARG A 52 9.680 -7.040 2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.805 -8.226 5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.236 -8.824 6.363 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.479 -7.823 3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.316 -8.595 5.403 1.00 0.00 H new ATOM 758 N GLN A 53 10.533 -4.624 0.853 1.00 0.00 N ATOM 759 CA GLN A 53 11.619 -5.269 0.222 1.00 0.00 C ATOM 760 C GLN A 53 11.720 -6.674 0.760 1.00 0.00 C ATOM 761 O GLN A 53 11.607 -6.901 1.980 1.00 0.00 O ATOM 762 CB GLN A 53 12.909 -4.511 0.459 1.00 0.00 C ATOM 763 CG GLN A 53 14.046 -5.015 -0.386 1.00 0.00 C ATOM 764 CD GLN A 53 15.340 -4.291 -0.136 1.00 0.00 C ATOM 765 OE1 GLN A 53 15.351 -3.113 0.211 1.00 0.00 O ATOM 766 NE2 GLN A 53 16.434 -4.979 -0.306 1.00 0.00 N ATOM 0 H GLN A 53 10.779 -4.064 1.670 1.00 0.00 H new ATOM 0 HA GLN A 53 11.451 -5.297 -0.855 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.747 -3.454 0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.182 -4.589 1.511 1.00 0.00 H new ATOM 0 HG2 GLN A 53 14.189 -6.078 -0.193 1.00 0.00 H new ATOM 0 HG3 GLN A 53 13.779 -4.915 -1.438 1.00 0.00 H new ATOM 0 HE21 GLN A 53 16.382 -5.956 -0.595 1.00 0.00 H new ATOM 0 HE22 GLN A 53 17.342 -4.541 -0.150 1.00 0.00 H new ATOM 775 N CYS A 54 11.842 -7.605 -0.115 1.00 0.00 N ATOM 776 CA CYS A 54 11.988 -8.959 0.270 1.00 0.00 C ATOM 777 C CYS A 54 13.292 -9.478 -0.275 1.00 0.00 C ATOM 778 O CYS A 54 14.325 -9.260 0.379 1.00 0.00 O ATOM 779 CB CYS A 54 10.788 -9.771 -0.205 1.00 0.00 C ATOM 780 SG CYS A 54 9.206 -9.196 0.511 1.00 0.00 S ATOM 781 OXT CYS A 54 13.324 -10.069 -1.370 1.00 0.00 O ATOM 0 H CYS A 54 11.843 -7.447 -1.123 1.00 0.00 H new ATOM 0 HA CYS A 54 12.016 -9.050 1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 54 10.729 -9.719 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 54 10.939 -10.818 0.056 1.00 0.00 H new TER 786 CYS A 54