USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 399 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 4 LYS NZ :NH3+ -139:sc= 1.33 (180deg=1.15) USER MOD Set 1.2: A 39 SER OG : rot 180:sc= -0.0188 USER MOD Single : A 1 VAL N :NH3+ 149:sc= -0.038 (180deg=-0.0495) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 171:sc= 1.27 (180deg=1.09) USER MOD Single : A 6 SER OG : rot -118:sc= 1.8 USER MOD Single : A 7 HIS : no HD1:sc= -0.359 X(o=-0.36,f=-0.57) USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00956) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0105 X(o=-0.01,f=-0.43) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.681 K(o=0.68,f=-1.8) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 173:sc= 1.34 USER MOD Single : A 27 GLN : amide:sc= -0.0143 X(o=-0.014,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0.433 USER MOD Single : A 44 ASN : amide:sc= 0.595 K(o=0.59,f=-2) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -13.437 13.107 9.316 1.00 6.47 N ATOM 2 CA VAL A 1 -13.482 13.048 7.836 1.00 6.01 C ATOM 3 C VAL A 1 -14.049 11.717 7.363 1.00 5.49 C ATOM 4 O VAL A 1 -13.958 10.716 8.074 1.00 5.56 O ATOM 5 CB VAL A 1 -12.111 13.304 7.187 1.00 6.40 C ATOM 6 CG1 VAL A 1 -11.742 14.787 7.284 1.00 7.28 C ATOM 7 CG2 VAL A 1 -10.977 12.469 7.798 1.00 6.58 C ATOM 0 H1 VAL A 1 -12.636 13.699 9.616 1.00 6.47 H new ATOM 0 H2 VAL A 1 -14.323 13.517 9.674 1.00 6.47 H new ATOM 0 H3 VAL A 1 -13.320 12.147 9.698 1.00 6.47 H new ATOM 0 HA VAL A 1 -14.143 13.853 7.515 1.00 6.01 H new ATOM 0 HB VAL A 1 -12.215 13.000 6.146 1.00 6.40 H new ATOM 0 HG11 VAL A 1 -10.769 14.951 6.820 1.00 7.28 H new ATOM 0 HG12 VAL A 1 -12.495 15.384 6.769 1.00 7.28 H new ATOM 0 HG13 VAL A 1 -11.699 15.083 8.332 1.00 7.28 H new ATOM 0 HG21 VAL A 1 -10.040 12.702 7.291 1.00 6.58 H new ATOM 0 HG22 VAL A 1 -10.884 12.703 8.859 1.00 6.58 H new ATOM 0 HG23 VAL A 1 -11.201 11.409 7.679 1.00 6.58 H new ATOM 19 N THR A 2 -14.621 11.682 6.158 1.00 5.36 N ATOM 20 CA THR A 2 -15.146 10.448 5.549 1.00 5.12 C ATOM 21 C THR A 2 -14.064 9.363 5.420 1.00 4.41 C ATOM 22 O THR A 2 -12.873 9.653 5.256 1.00 4.19 O ATOM 23 CB THR A 2 -15.855 10.752 4.220 1.00 5.57 C ATOM 24 OG1 THR A 2 -16.628 9.651 3.804 1.00 6.22 O ATOM 25 CG2 THR A 2 -14.922 11.117 3.067 1.00 5.33 C ATOM 0 H THR A 2 -14.736 12.509 5.571 1.00 5.36 H new ATOM 0 HA THR A 2 -15.898 10.034 6.221 1.00 5.12 H new ATOM 0 HB THR A 2 -16.471 11.624 4.438 1.00 5.57 H new ATOM 0 HG1 THR A 2 -17.073 9.865 2.957 1.00 6.22 H new ATOM 0 HG21 THR A 2 -15.511 11.315 2.171 1.00 5.33 H new ATOM 0 HG22 THR A 2 -14.350 12.007 3.329 1.00 5.33 H new ATOM 0 HG23 THR A 2 -14.238 10.290 2.877 1.00 5.33 H new ATOM 33 N LYS A 3 -14.481 8.101 5.560 1.00 4.18 N ATOM 34 CA LYS A 3 -13.621 6.917 5.739 1.00 3.55 C ATOM 35 C LYS A 3 -12.564 6.755 4.633 1.00 2.83 C ATOM 36 O LYS A 3 -12.822 7.038 3.461 1.00 2.99 O ATOM 37 CB LYS A 3 -14.549 5.692 5.795 1.00 3.93 C ATOM 38 CG LYS A 3 -13.914 4.429 6.394 1.00 3.79 C ATOM 39 CD LYS A 3 -14.880 3.236 6.309 1.00 4.76 C ATOM 40 CE LYS A 3 -15.205 2.766 4.879 1.00 6.12 C ATOM 41 NZ LYS A 3 -14.017 2.214 4.188 1.00 6.49 N ATOM 0 H LYS A 3 -15.472 7.861 5.552 1.00 4.18 H new ATOM 0 HA LYS A 3 -13.049 7.030 6.660 1.00 3.55 H new ATOM 0 HB2 LYS A 3 -15.432 5.950 6.379 1.00 3.93 H new ATOM 0 HB3 LYS A 3 -14.890 5.466 4.785 1.00 3.93 H new ATOM 0 HG2 LYS A 3 -12.992 4.194 5.863 1.00 3.79 H new ATOM 0 HG3 LYS A 3 -13.645 4.611 7.435 1.00 3.79 H new ATOM 0 HD2 LYS A 3 -14.452 2.400 6.862 1.00 4.76 H new ATOM 0 HD3 LYS A 3 -15.811 3.505 6.808 1.00 4.76 H new ATOM 0 HE2 LYS A 3 -15.987 2.007 4.917 1.00 6.12 H new ATOM 0 HE3 LYS A 3 -15.601 3.603 4.304 1.00 6.12 H new ATOM 0 HZ1 LYS A 3 -14.310 1.773 3.293 1.00 6.49 H new ATOM 0 HZ2 LYS A 3 -13.342 2.981 3.992 1.00 6.49 H new ATOM 0 HZ3 LYS A 3 -13.564 1.500 4.794 1.00 6.49 H new ATOM 55 N LYS A 4 -11.384 6.235 4.975 1.00 2.25 N ATOM 56 CA LYS A 4 -10.378 5.717 4.026 1.00 1.61 C ATOM 57 C LYS A 4 -10.897 4.511 3.232 1.00 1.61 C ATOM 58 O LYS A 4 -11.914 3.913 3.588 1.00 1.98 O ATOM 59 CB LYS A 4 -9.097 5.393 4.805 1.00 1.20 C ATOM 60 CG LYS A 4 -8.570 6.705 5.406 1.00 1.37 C ATOM 61 CD LYS A 4 -7.265 6.548 6.173 1.00 2.07 C ATOM 62 CE LYS A 4 -6.084 6.145 5.299 1.00 2.91 C ATOM 63 NZ LYS A 4 -4.902 5.844 6.137 1.00 4.36 N ATOM 0 H LYS A 4 -11.086 6.157 5.947 1.00 2.25 H new ATOM 0 HA LYS A 4 -10.160 6.480 3.279 1.00 1.61 H new ATOM 0 HB2 LYS A 4 -9.301 4.667 5.592 1.00 1.20 H new ATOM 0 HB3 LYS A 4 -8.351 4.948 4.146 1.00 1.20 H new ATOM 0 HG2 LYS A 4 -8.425 7.429 4.604 1.00 1.37 H new ATOM 0 HG3 LYS A 4 -9.326 7.117 6.074 1.00 1.37 H new ATOM 0 HD2 LYS A 4 -7.032 7.489 6.672 1.00 2.07 H new ATOM 0 HD3 LYS A 4 -7.400 5.799 6.953 1.00 2.07 H new ATOM 0 HE2 LYS A 4 -6.346 5.272 4.702 1.00 2.91 H new ATOM 0 HE3 LYS A 4 -5.848 6.949 4.602 1.00 2.91 H new ATOM 0 HZ1 LYS A 4 -4.050 6.236 5.688 1.00 4.36 H new ATOM 0 HZ2 LYS A 4 -5.026 6.270 7.078 1.00 4.36 H new ATOM 0 HZ3 LYS A 4 -4.799 4.814 6.235 1.00 4.36 H new ATOM 77 N ALA A 5 -10.207 4.144 2.158 1.00 1.37 N ATOM 78 CA ALA A 5 -10.497 2.918 1.417 1.00 1.32 C ATOM 79 C ALA A 5 -10.158 1.688 2.278 1.00 1.09 C ATOM 80 O ALA A 5 -9.134 1.676 2.970 1.00 0.99 O ATOM 81 CB ALA A 5 -9.726 2.922 0.093 1.00 1.39 C ATOM 0 H ALA A 5 -9.432 4.686 1.776 1.00 1.37 H new ATOM 0 HA ALA A 5 -11.561 2.869 1.184 1.00 1.32 H new ATOM 0 HB1 ALA A 5 -9.944 2.007 -0.458 1.00 1.39 H new ATOM 0 HB2 ALA A 5 -10.028 3.784 -0.502 1.00 1.39 H new ATOM 0 HB3 ALA A 5 -8.656 2.978 0.295 1.00 1.39 H new ATOM 87 N SER A 6 -11.009 0.658 2.261 1.00 1.17 N ATOM 88 CA SER A 6 -10.756 -0.539 3.070 1.00 1.19 C ATOM 89 C SER A 6 -9.620 -1.388 2.505 1.00 0.98 C ATOM 90 O SER A 6 -9.372 -1.406 1.297 1.00 0.78 O ATOM 91 CB SER A 6 -12.012 -1.385 3.306 1.00 1.39 C ATOM 92 OG SER A 6 -12.377 -2.113 2.154 1.00 1.23 O ATOM 0 H SER A 6 -11.865 0.627 1.707 1.00 1.17 H new ATOM 0 HA SER A 6 -10.441 -0.168 4.045 1.00 1.19 H new ATOM 0 HB2 SER A 6 -11.836 -2.075 4.131 1.00 1.39 H new ATOM 0 HB3 SER A 6 -12.836 -0.737 3.603 1.00 1.39 H new ATOM 0 HG SER A 6 -13.268 -1.831 1.857 1.00 1.23 H new ATOM 98 N HIS A 7 -8.952 -2.157 3.369 1.00 1.26 N ATOM 99 CA HIS A 7 -7.969 -3.160 2.926 1.00 1.33 C ATOM 100 C HIS A 7 -8.570 -4.197 1.957 1.00 1.38 C ATOM 101 O HIS A 7 -7.875 -4.665 1.051 1.00 1.48 O ATOM 102 CB HIS A 7 -7.322 -3.840 4.138 1.00 1.80 C ATOM 103 CG HIS A 7 -8.302 -4.271 5.192 1.00 3.09 C ATOM 104 ND1 HIS A 7 -9.291 -5.244 5.041 1.00 4.97 N ATOM 105 CD2 HIS A 7 -8.448 -3.668 6.402 1.00 3.56 C ATOM 106 CE1 HIS A 7 -10.006 -5.212 6.178 1.00 6.47 C ATOM 107 NE2 HIS A 7 -9.521 -4.274 7.011 1.00 5.59 N ATOM 0 H HIS A 7 -9.071 -2.107 4.381 1.00 1.26 H new ATOM 0 HA HIS A 7 -7.198 -2.632 2.365 1.00 1.33 H new ATOM 0 HB2 HIS A 7 -6.764 -4.712 3.797 1.00 1.80 H new ATOM 0 HB3 HIS A 7 -6.602 -3.155 4.585 1.00 1.80 H new ATOM 0 HD2 HIS A 7 -7.841 -2.871 6.805 1.00 3.56 H new ATOM 0 HE1 HIS A 7 -10.851 -5.849 6.393 1.00 6.47 H new ATOM 0 HE2 HIS A 7 -9.887 -4.051 7.937 1.00 5.59 H new ATOM 115 N LYS A 8 -9.867 -4.507 2.097 1.00 1.45 N ATOM 116 CA LYS A 8 -10.659 -5.344 1.178 1.00 1.57 C ATOM 117 C LYS A 8 -10.812 -4.702 -0.200 1.00 1.38 C ATOM 118 O LYS A 8 -10.432 -5.304 -1.201 1.00 1.65 O ATOM 119 CB LYS A 8 -12.021 -5.654 1.814 1.00 1.74 C ATOM 120 CG LYS A 8 -12.866 -6.625 0.976 1.00 1.97 C ATOM 121 CD LYS A 8 -12.424 -8.091 1.108 1.00 2.31 C ATOM 122 CE LYS A 8 -13.238 -9.069 0.244 1.00 3.13 C ATOM 123 NZ LYS A 8 -14.700 -9.007 0.493 1.00 4.43 N ATOM 0 H LYS A 8 -10.418 -4.168 2.886 1.00 1.45 H new ATOM 0 HA LYS A 8 -10.123 -6.279 1.016 1.00 1.57 H new ATOM 0 HB2 LYS A 8 -11.865 -6.079 2.805 1.00 1.74 H new ATOM 0 HB3 LYS A 8 -12.573 -4.724 1.949 1.00 1.74 H new ATOM 0 HG2 LYS A 8 -13.910 -6.540 1.278 1.00 1.97 H new ATOM 0 HG3 LYS A 8 -12.812 -6.330 -0.072 1.00 1.97 H new ATOM 0 HD2 LYS A 8 -11.372 -8.169 0.834 1.00 2.31 H new ATOM 0 HD3 LYS A 8 -12.504 -8.392 2.153 1.00 2.31 H new ATOM 0 HE2 LYS A 8 -13.048 -8.856 -0.808 1.00 3.13 H new ATOM 0 HE3 LYS A 8 -12.889 -10.084 0.432 1.00 3.13 H new ATOM 0 HZ1 LYS A 8 -15.181 -9.726 -0.084 1.00 4.43 H new ATOM 0 HZ2 LYS A 8 -14.889 -9.188 1.500 1.00 4.43 H new ATOM 0 HZ3 LYS A 8 -15.056 -8.063 0.238 1.00 4.43 H new ATOM 137 N ASP A 9 -11.322 -3.475 -0.249 1.00 1.13 N ATOM 138 CA ASP A 9 -11.557 -2.698 -1.463 1.00 1.24 C ATOM 139 C ASP A 9 -10.256 -2.352 -2.216 1.00 1.39 C ATOM 140 O ASP A 9 -10.250 -2.277 -3.449 1.00 1.75 O ATOM 141 CB ASP A 9 -12.303 -1.423 -1.047 1.00 1.21 C ATOM 142 CG ASP A 9 -13.752 -1.667 -0.609 1.00 1.86 C ATOM 143 OD1 ASP A 9 -14.145 -1.143 0.463 1.00 2.60 O ATOM 144 OD2 ASP A 9 -14.495 -2.408 -1.298 1.00 2.91 O ATOM 0 H ASP A 9 -11.595 -2.972 0.595 1.00 1.13 H new ATOM 0 HA ASP A 9 -12.146 -3.293 -2.161 1.00 1.24 H new ATOM 0 HB2 ASP A 9 -11.762 -0.947 -0.229 1.00 1.21 H new ATOM 0 HB3 ASP A 9 -12.299 -0.722 -1.882 1.00 1.21 H new ATOM 149 N ALA A 10 -9.145 -2.196 -1.490 1.00 1.21 N ATOM 150 CA ALA A 10 -7.800 -2.029 -2.043 1.00 1.48 C ATOM 151 C ALA A 10 -7.133 -3.353 -2.478 1.00 1.81 C ATOM 152 O ALA A 10 -6.170 -3.323 -3.241 1.00 2.06 O ATOM 153 CB ALA A 10 -6.956 -1.303 -0.989 1.00 1.27 C ATOM 0 H ALA A 10 -9.159 -2.182 -0.470 1.00 1.21 H new ATOM 0 HA ALA A 10 -7.874 -1.446 -2.961 1.00 1.48 H new ATOM 0 HB1 ALA A 10 -5.944 -1.161 -1.368 1.00 1.27 H new ATOM 0 HB2 ALA A 10 -7.402 -0.332 -0.772 1.00 1.27 H new ATOM 0 HB3 ALA A 10 -6.922 -1.899 -0.077 1.00 1.27 H new ATOM 159 N GLY A 11 -7.615 -4.508 -2.001 1.00 1.97 N ATOM 160 CA GLY A 11 -7.118 -5.835 -2.386 1.00 2.39 C ATOM 161 C GLY A 11 -5.637 -6.082 -2.065 1.00 2.20 C ATOM 162 O GLY A 11 -4.928 -6.650 -2.900 1.00 2.35 O ATOM 0 H GLY A 11 -8.376 -4.547 -1.323 1.00 1.97 H new ATOM 0 HA2 GLY A 11 -7.717 -6.593 -1.881 1.00 2.39 H new ATOM 0 HA3 GLY A 11 -7.271 -5.969 -3.457 1.00 2.39 H new ATOM 166 N TYR A 12 -5.148 -5.626 -0.903 1.00 1.93 N ATOM 167 CA TYR A 12 -3.707 -5.614 -0.596 1.00 1.69 C ATOM 168 C TYR A 12 -3.041 -7.000 -0.670 1.00 1.87 C ATOM 169 O TYR A 12 -3.630 -8.010 -0.260 1.00 2.31 O ATOM 170 CB TYR A 12 -3.395 -4.861 0.715 1.00 1.79 C ATOM 171 CG TYR A 12 -3.539 -5.596 2.048 1.00 2.19 C ATOM 172 CD1 TYR A 12 -4.725 -6.282 2.376 1.00 3.21 C ATOM 173 CD2 TYR A 12 -2.502 -5.528 3.004 1.00 3.25 C ATOM 174 CE1 TYR A 12 -4.878 -6.887 3.640 1.00 4.10 C ATOM 175 CE2 TYR A 12 -2.659 -6.114 4.279 1.00 4.61 C ATOM 176 CZ TYR A 12 -3.855 -6.787 4.606 1.00 4.70 C ATOM 177 OH TYR A 12 -4.014 -7.370 5.823 1.00 6.08 O ATOM 0 H TYR A 12 -5.733 -5.257 -0.153 1.00 1.93 H new ATOM 0 HA TYR A 12 -3.242 -5.044 -1.400 1.00 1.69 H new ATOM 0 HB2 TYR A 12 -2.369 -4.498 0.649 1.00 1.79 H new ATOM 0 HB3 TYR A 12 -4.041 -3.984 0.752 1.00 1.79 H new ATOM 0 HD1 TYR A 12 -5.524 -6.345 1.652 1.00 3.21 H new ATOM 0 HD2 TYR A 12 -1.580 -5.023 2.758 1.00 3.25 H new ATOM 0 HE1 TYR A 12 -5.783 -7.430 3.870 1.00 4.10 H new ATOM 0 HE2 TYR A 12 -1.862 -6.047 5.005 1.00 4.61 H new ATOM 0 HH TYR A 12 -3.217 -7.208 6.370 1.00 6.08 H new ATOM 187 N GLN A 13 -1.821 -7.050 -1.217 1.00 1.66 N ATOM 188 CA GLN A 13 -1.086 -8.282 -1.528 1.00 1.81 C ATOM 189 C GLN A 13 0.180 -8.468 -0.685 1.00 1.99 C ATOM 190 O GLN A 13 0.694 -7.546 -0.049 1.00 1.97 O ATOM 191 CB GLN A 13 -0.814 -8.406 -3.043 1.00 1.57 C ATOM 192 CG GLN A 13 -0.251 -7.175 -3.768 1.00 1.15 C ATOM 193 CD GLN A 13 -0.119 -7.388 -5.263 1.00 1.01 C ATOM 194 OE1 GLN A 13 -0.879 -8.102 -5.914 1.00 1.31 O ATOM 195 NE2 GLN A 13 0.892 -6.798 -5.851 1.00 0.91 N ATOM 0 H GLN A 13 -1.301 -6.208 -1.463 1.00 1.66 H new ATOM 0 HA GLN A 13 -1.737 -9.109 -1.244 1.00 1.81 H new ATOM 0 HB2 GLN A 13 -0.118 -9.231 -3.193 1.00 1.57 H new ATOM 0 HB3 GLN A 13 -1.748 -8.685 -3.530 1.00 1.57 H new ATOM 0 HG2 GLN A 13 -0.901 -6.320 -3.583 1.00 1.15 H new ATOM 0 HG3 GLN A 13 0.726 -6.928 -3.352 1.00 1.15 H new ATOM 0 HE21 GLN A 13 1.522 -6.206 -5.310 1.00 0.91 H new ATOM 0 HE22 GLN A 13 1.049 -6.931 -6.850 1.00 0.91 H new ATOM 204 N GLU A 14 0.685 -9.701 -0.659 1.00 2.32 N ATOM 205 CA GLU A 14 1.866 -10.072 0.129 1.00 2.61 C ATOM 206 C GLU A 14 3.198 -9.675 -0.531 1.00 2.54 C ATOM 207 O GLU A 14 4.229 -9.683 0.149 1.00 2.85 O ATOM 208 CB GLU A 14 1.793 -11.570 0.470 1.00 3.07 C ATOM 209 CG GLU A 14 2.116 -12.508 -0.706 1.00 3.34 C ATOM 210 CD GLU A 14 1.339 -13.831 -0.614 1.00 3.38 C ATOM 211 OE1 GLU A 14 0.798 -14.308 -1.642 1.00 3.72 O ATOM 212 OE2 GLU A 14 1.225 -14.399 0.497 1.00 3.87 O ATOM 0 H GLU A 14 0.286 -10.477 -1.186 1.00 2.32 H new ATOM 0 HA GLU A 14 1.849 -9.496 1.054 1.00 2.61 H new ATOM 0 HB2 GLU A 14 2.486 -11.778 1.285 1.00 3.07 H new ATOM 0 HB3 GLU A 14 0.792 -11.798 0.836 1.00 3.07 H new ATOM 0 HG2 GLU A 14 1.874 -12.010 -1.645 1.00 3.34 H new ATOM 0 HG3 GLU A 14 3.186 -12.716 -0.721 1.00 3.34 H new ATOM 219 N SER A 15 3.185 -9.308 -1.821 1.00 2.28 N ATOM 220 CA SER A 15 4.397 -9.066 -2.627 1.00 2.36 C ATOM 221 C SER A 15 4.241 -7.980 -3.705 1.00 1.92 C ATOM 222 O SER A 15 3.147 -7.825 -4.255 1.00 1.58 O ATOM 223 CB SER A 15 4.869 -10.350 -3.320 1.00 2.69 C ATOM 224 OG SER A 15 3.763 -11.041 -3.877 1.00 2.67 O ATOM 0 H SER A 15 2.321 -9.168 -2.344 1.00 2.28 H new ATOM 0 HA SER A 15 5.131 -8.713 -1.903 1.00 2.36 H new ATOM 0 HB2 SER A 15 5.587 -10.106 -4.103 1.00 2.69 H new ATOM 0 HB3 SER A 15 5.384 -10.990 -2.604 1.00 2.69 H new ATOM 0 HG SER A 15 4.076 -11.858 -4.318 1.00 2.67 H new ATOM 230 N PRO A 16 5.341 -7.288 -4.074 1.00 2.14 N ATOM 231 CA PRO A 16 5.353 -6.185 -5.039 1.00 1.95 C ATOM 232 C PRO A 16 4.759 -6.514 -6.414 1.00 1.53 C ATOM 233 O PRO A 16 5.047 -7.565 -7.003 1.00 1.77 O ATOM 234 CB PRO A 16 6.822 -5.781 -5.211 1.00 2.47 C ATOM 235 CG PRO A 16 7.508 -6.281 -3.944 1.00 3.02 C ATOM 236 CD PRO A 16 6.671 -7.481 -3.512 1.00 2.76 C ATOM 0 HA PRO A 16 4.719 -5.392 -4.644 1.00 1.95 H new ATOM 0 HB2 PRO A 16 7.256 -6.234 -6.102 1.00 2.47 H new ATOM 0 HB3 PRO A 16 6.926 -4.701 -5.319 1.00 2.47 H new ATOM 0 HG2 PRO A 16 8.542 -6.566 -4.137 1.00 3.02 H new ATOM 0 HG3 PRO A 16 7.528 -5.511 -3.172 1.00 3.02 H new ATOM 0 HD2 PRO A 16 7.112 -8.410 -3.872 1.00 2.76 H new ATOM 0 HD3 PRO A 16 6.626 -7.550 -2.425 1.00 2.76 H new ATOM 244 N ASN A 17 4.045 -5.546 -6.990 1.00 1.28 N ATOM 245 CA ASN A 17 3.727 -5.477 -8.417 1.00 1.31 C ATOM 246 C ASN A 17 4.921 -4.848 -9.166 1.00 1.61 C ATOM 247 O ASN A 17 4.886 -3.678 -9.557 1.00 1.82 O ATOM 248 CB ASN A 17 2.389 -4.730 -8.600 1.00 1.25 C ATOM 249 CG ASN A 17 1.988 -4.545 -10.059 1.00 1.30 C ATOM 250 OD1 ASN A 17 2.618 -5.045 -10.982 1.00 1.57 O ATOM 251 ND2 ASN A 17 0.914 -3.831 -10.315 1.00 1.49 N ATOM 0 H ASN A 17 3.660 -4.764 -6.460 1.00 1.28 H new ATOM 0 HA ASN A 17 3.582 -6.466 -8.852 1.00 1.31 H new ATOM 0 HB2 ASN A 17 1.602 -5.279 -8.082 1.00 1.25 H new ATOM 0 HB3 ASN A 17 2.461 -3.752 -8.125 1.00 1.25 H new ATOM 0 HD21 ASN A 17 0.609 -3.696 -11.279 1.00 1.49 H new ATOM 0 HD22 ASN A 17 0.386 -3.412 -9.550 1.00 1.49 H new ATOM 258 N GLY A 18 6.005 -5.620 -9.313 1.00 1.80 N ATOM 259 CA GLY A 18 7.267 -5.162 -9.897 1.00 2.10 C ATOM 260 C GLY A 18 7.860 -3.998 -9.103 1.00 2.17 C ATOM 261 O GLY A 18 8.241 -4.148 -7.936 1.00 2.24 O ATOM 0 H GLY A 18 6.028 -6.598 -9.023 1.00 1.80 H new ATOM 0 HA2 GLY A 18 7.979 -5.987 -9.922 1.00 2.10 H new ATOM 0 HA3 GLY A 18 7.101 -4.853 -10.929 1.00 2.10 H new ATOM 265 N ALA A 19 7.890 -2.820 -9.722 1.00 2.33 N ATOM 266 CA ALA A 19 8.349 -1.589 -9.092 1.00 2.56 C ATOM 267 C ALA A 19 7.416 -1.094 -7.972 1.00 2.05 C ATOM 268 O ALA A 19 7.893 -0.475 -7.011 1.00 2.03 O ATOM 269 CB ALA A 19 8.522 -0.523 -10.175 1.00 3.37 C ATOM 0 H ALA A 19 7.591 -2.694 -10.689 1.00 2.33 H new ATOM 0 HA ALA A 19 9.302 -1.794 -8.605 1.00 2.56 H new ATOM 0 HB1 ALA A 19 8.866 0.406 -9.720 1.00 3.37 H new ATOM 0 HB2 ALA A 19 9.256 -0.862 -10.906 1.00 3.37 H new ATOM 0 HB3 ALA A 19 7.568 -0.352 -10.673 1.00 3.37 H new ATOM 275 N LYS A 20 6.104 -1.365 -8.080 1.00 1.81 N ATOM 276 CA LYS A 20 5.080 -0.854 -7.160 1.00 1.56 C ATOM 277 C LYS A 20 4.933 -1.743 -5.925 1.00 1.12 C ATOM 278 O LYS A 20 4.567 -2.913 -6.019 1.00 1.14 O ATOM 279 CB LYS A 20 3.707 -0.690 -7.837 1.00 1.66 C ATOM 280 CG LYS A 20 3.646 0.263 -9.040 1.00 2.30 C ATOM 281 CD LYS A 20 3.848 -0.457 -10.381 1.00 2.19 C ATOM 282 CE LYS A 20 3.497 0.496 -11.526 1.00 2.92 C ATOM 283 NZ LYS A 20 3.702 -0.137 -12.847 1.00 2.82 N ATOM 0 H LYS A 20 5.722 -1.954 -8.820 1.00 1.81 H new ATOM 0 HA LYS A 20 5.428 0.132 -6.851 1.00 1.56 H new ATOM 0 HB2 LYS A 20 3.368 -1.673 -8.163 1.00 1.66 H new ATOM 0 HB3 LYS A 20 2.997 -0.340 -7.088 1.00 1.66 H new ATOM 0 HG2 LYS A 20 2.681 0.770 -9.047 1.00 2.30 H new ATOM 0 HG3 LYS A 20 4.410 1.032 -8.927 1.00 2.30 H new ATOM 0 HD2 LYS A 20 4.881 -0.791 -10.475 1.00 2.19 H new ATOM 0 HD3 LYS A 20 3.220 -1.346 -10.427 1.00 2.19 H new ATOM 0 HE2 LYS A 20 2.458 0.812 -11.431 1.00 2.92 H new ATOM 0 HE3 LYS A 20 4.111 1.394 -11.453 1.00 2.92 H new ATOM 0 HZ1 LYS A 20 3.454 0.538 -13.598 1.00 2.82 H new ATOM 0 HZ2 LYS A 20 4.699 -0.416 -12.947 1.00 2.82 H new ATOM 0 HZ3 LYS A 20 3.097 -0.980 -12.926 1.00 2.82 H new ATOM 297 N ARG A 21 5.153 -1.140 -4.761 1.00 0.98 N ATOM 298 CA ARG A 21 4.822 -1.648 -3.422 1.00 0.92 C ATOM 299 C ARG A 21 4.558 -0.431 -2.524 1.00 0.92 C ATOM 300 O ARG A 21 5.011 0.665 -2.847 1.00 1.17 O ATOM 301 CB ARG A 21 5.969 -2.577 -2.944 1.00 1.14 C ATOM 302 CG ARG A 21 6.723 -2.078 -1.707 1.00 1.19 C ATOM 303 CD ARG A 21 7.917 -2.962 -1.353 1.00 1.36 C ATOM 304 NE ARG A 21 8.429 -2.639 -0.010 1.00 1.60 N ATOM 305 CZ ARG A 21 9.686 -2.631 0.392 1.00 1.97 C ATOM 306 NH1 ARG A 21 10.657 -3.026 -0.374 1.00 2.41 N ATOM 307 NH2 ARG A 21 9.995 -2.202 1.580 1.00 2.26 N ATOM 0 H ARG A 21 5.596 -0.222 -4.719 1.00 0.98 H new ATOM 0 HA ARG A 21 3.921 -2.261 -3.402 1.00 0.92 H new ATOM 0 HB2 ARG A 21 5.555 -3.562 -2.728 1.00 1.14 H new ATOM 0 HB3 ARG A 21 6.680 -2.703 -3.760 1.00 1.14 H new ATOM 0 HG2 ARG A 21 7.069 -1.059 -1.883 1.00 1.19 H new ATOM 0 HG3 ARG A 21 6.039 -2.041 -0.859 1.00 1.19 H new ATOM 0 HD2 ARG A 21 7.623 -4.011 -1.392 1.00 1.36 H new ATOM 0 HD3 ARG A 21 8.708 -2.825 -2.091 1.00 1.36 H new ATOM 0 HE ARG A 21 7.730 -2.393 0.691 1.00 1.60 H new ATOM 0 HH11 ARG A 21 10.459 -3.356 -1.319 1.00 2.41 H new ATOM 0 HH12 ARG A 21 11.617 -3.007 -0.031 1.00 2.41 H new ATOM 0 HH21 ARG A 21 9.264 -1.869 2.208 1.00 2.26 H new ATOM 0 HH22 ARG A 21 10.969 -2.199 1.884 1.00 2.26 H new ATOM 321 N CYS A 22 3.923 -0.589 -1.368 1.00 0.94 N ATOM 322 CA CYS A 22 3.763 0.505 -0.401 1.00 1.03 C ATOM 323 C CYS A 22 5.112 1.148 0.006 1.00 1.26 C ATOM 324 O CYS A 22 5.329 2.342 -0.194 1.00 1.62 O ATOM 325 CB CYS A 22 2.950 -0.058 0.758 1.00 1.10 C ATOM 326 SG CYS A 22 1.340 -0.500 0.074 1.00 0.91 S ATOM 0 H CYS A 22 3.505 -1.471 -1.071 1.00 0.94 H new ATOM 0 HA CYS A 22 3.226 1.346 -0.840 1.00 1.03 H new ATOM 0 HB2 CYS A 22 3.441 -0.929 1.192 1.00 1.10 H new ATOM 0 HB3 CYS A 22 2.846 0.679 1.555 1.00 1.10 H new ATOM 331 N GLY A 23 6.098 0.342 0.403 1.00 1.40 N ATOM 332 CA GLY A 23 7.503 0.735 0.606 1.00 1.60 C ATOM 333 C GLY A 23 8.284 1.259 -0.621 1.00 2.08 C ATOM 334 O GLY A 23 9.505 1.362 -0.541 1.00 3.00 O ATOM 0 H GLY A 23 5.938 -0.646 0.602 1.00 1.40 H new ATOM 0 HA2 GLY A 23 7.528 1.507 1.375 1.00 1.60 H new ATOM 0 HA3 GLY A 23 8.039 -0.127 1.002 1.00 1.60 H new ATOM 338 N THR A 24 7.631 1.569 -1.747 1.00 1.90 N ATOM 339 CA THR A 24 8.179 2.395 -2.851 1.00 2.19 C ATOM 340 C THR A 24 7.220 3.511 -3.296 1.00 1.63 C ATOM 341 O THR A 24 7.669 4.570 -3.737 1.00 1.87 O ATOM 342 CB THR A 24 8.575 1.552 -4.078 1.00 3.00 C ATOM 343 OG1 THR A 24 7.468 0.870 -4.631 1.00 4.09 O ATOM 344 CG2 THR A 24 9.635 0.505 -3.742 1.00 4.16 C ATOM 0 H THR A 24 6.680 1.248 -1.929 1.00 1.90 H new ATOM 0 HA THR A 24 9.075 2.855 -2.435 1.00 2.19 H new ATOM 0 HB THR A 24 8.974 2.267 -4.798 1.00 3.00 H new ATOM 0 HG1 THR A 24 7.736 0.436 -5.468 1.00 4.09 H new ATOM 0 HG21 THR A 24 9.881 -0.064 -4.638 1.00 4.16 H new ATOM 0 HG22 THR A 24 10.531 1.001 -3.369 1.00 4.16 H new ATOM 0 HG23 THR A 24 9.250 -0.170 -2.978 1.00 4.16 H new ATOM 352 N CYS A 25 5.906 3.311 -3.126 1.00 1.69 N ATOM 353 CA CYS A 25 4.816 4.247 -3.406 1.00 1.33 C ATOM 354 C CYS A 25 5.046 5.656 -2.846 1.00 1.88 C ATOM 355 O CYS A 25 5.584 5.828 -1.747 1.00 3.00 O ATOM 356 CB CYS A 25 3.531 3.661 -2.810 1.00 1.19 C ATOM 357 SG CYS A 25 2.136 4.788 -2.954 1.00 0.87 S ATOM 0 H CYS A 25 5.555 2.425 -2.762 1.00 1.69 H new ATOM 0 HA CYS A 25 4.751 4.365 -4.488 1.00 1.33 H new ATOM 0 HB2 CYS A 25 3.293 2.725 -3.315 1.00 1.19 H new ATOM 0 HB3 CYS A 25 3.696 3.423 -1.759 1.00 1.19 H new ATOM 362 N ARG A 26 4.572 6.658 -3.595 1.00 1.56 N ATOM 363 CA ARG A 26 4.679 8.089 -3.272 1.00 2.10 C ATOM 364 C ARG A 26 3.561 8.593 -2.329 1.00 1.51 C ATOM 365 O ARG A 26 3.453 9.795 -2.075 1.00 1.67 O ATOM 366 CB ARG A 26 4.785 8.859 -4.605 1.00 2.98 C ATOM 367 CG ARG A 26 5.332 10.286 -4.468 1.00 4.37 C ATOM 368 CD ARG A 26 5.629 10.888 -5.843 1.00 5.52 C ATOM 369 NE ARG A 26 6.091 12.283 -5.719 1.00 6.82 N ATOM 370 CZ ARG A 26 5.848 13.264 -6.572 1.00 7.58 C ATOM 371 NH1 ARG A 26 5.099 13.111 -7.625 1.00 7.48 N ATOM 372 NH2 ARG A 26 6.347 14.450 -6.380 1.00 8.87 N ATOM 0 H ARG A 26 4.085 6.491 -4.476 1.00 1.56 H new ATOM 0 HA ARG A 26 5.579 8.272 -2.685 1.00 2.10 H new ATOM 0 HB2 ARG A 26 5.428 8.299 -5.284 1.00 2.98 H new ATOM 0 HB3 ARG A 26 3.798 8.903 -5.065 1.00 2.98 H new ATOM 0 HG2 ARG A 26 4.608 10.909 -3.942 1.00 4.37 H new ATOM 0 HG3 ARG A 26 6.241 10.276 -3.866 1.00 4.37 H new ATOM 0 HD2 ARG A 26 6.389 10.293 -6.348 1.00 5.52 H new ATOM 0 HD3 ARG A 26 4.732 10.851 -6.462 1.00 5.52 H new ATOM 0 HE ARG A 26 6.651 12.513 -4.898 1.00 6.82 H new ATOM 0 HH11 ARG A 26 4.672 12.206 -7.820 1.00 7.48 H new ATOM 0 HH12 ARG A 26 4.939 13.897 -8.256 1.00 7.48 H new ATOM 0 HH21 ARG A 26 6.933 14.631 -5.565 1.00 8.87 H new ATOM 0 HH22 ARG A 26 6.153 15.199 -7.045 1.00 8.87 H new ATOM 386 N GLN A 27 2.696 7.695 -1.839 1.00 1.18 N ATOM 387 CA GLN A 27 1.559 7.999 -0.947 1.00 1.44 C ATOM 388 C GLN A 27 1.542 7.159 0.349 1.00 1.38 C ATOM 389 O GLN A 27 0.552 7.170 1.082 1.00 1.95 O ATOM 390 CB GLN A 27 0.234 7.859 -1.724 1.00 2.17 C ATOM 391 CG GLN A 27 0.130 8.823 -2.915 1.00 3.00 C ATOM 392 CD GLN A 27 -1.202 8.711 -3.646 1.00 3.98 C ATOM 393 OE1 GLN A 27 -2.030 9.619 -3.639 1.00 4.23 O ATOM 394 NE2 GLN A 27 -1.454 7.641 -4.364 1.00 5.28 N ATOM 0 H GLN A 27 2.767 6.701 -2.058 1.00 1.18 H new ATOM 0 HA GLN A 27 1.682 9.031 -0.617 1.00 1.44 H new ATOM 0 HB2 GLN A 27 0.137 6.835 -2.084 1.00 2.17 H new ATOM 0 HB3 GLN A 27 -0.599 8.039 -1.045 1.00 2.17 H new ATOM 0 HG2 GLN A 27 0.261 9.846 -2.562 1.00 3.00 H new ATOM 0 HG3 GLN A 27 0.942 8.620 -3.614 1.00 3.00 H new ATOM 0 HE21 GLN A 27 -0.783 6.873 -4.387 1.00 5.28 H new ATOM 0 HE22 GLN A 27 -2.320 7.578 -4.899 1.00 5.28 H new ATOM 403 N PHE A 28 2.625 6.432 0.644 1.00 1.17 N ATOM 404 CA PHE A 28 2.728 5.519 1.791 1.00 1.18 C ATOM 405 C PHE A 28 3.020 6.207 3.131 1.00 1.28 C ATOM 406 O PHE A 28 2.746 5.622 4.178 1.00 2.33 O ATOM 407 CB PHE A 28 3.821 4.490 1.475 1.00 1.25 C ATOM 408 CG PHE A 28 4.071 3.413 2.523 1.00 1.35 C ATOM 409 CD1 PHE A 28 3.000 2.701 3.102 1.00 1.45 C ATOM 410 CD2 PHE A 28 5.392 3.083 2.885 1.00 2.41 C ATOM 411 CE1 PHE A 28 3.251 1.670 4.025 1.00 1.56 C ATOM 412 CE2 PHE A 28 5.643 2.048 3.805 1.00 2.58 C ATOM 413 CZ PHE A 28 4.571 1.341 4.372 1.00 1.73 C ATOM 0 H PHE A 28 3.474 6.462 0.080 1.00 1.17 H new ATOM 0 HA PHE A 28 1.752 5.052 1.924 1.00 1.18 H new ATOM 0 HB2 PHE A 28 3.564 3.998 0.537 1.00 1.25 H new ATOM 0 HB3 PHE A 28 4.755 5.026 1.309 1.00 1.25 H new ATOM 0 HD1 PHE A 28 1.983 2.949 2.836 1.00 1.45 H new ATOM 0 HD2 PHE A 28 6.218 3.628 2.453 1.00 2.41 H new ATOM 0 HE1 PHE A 28 2.427 1.130 4.468 1.00 1.56 H new ATOM 0 HE2 PHE A 28 6.659 1.798 4.074 1.00 2.58 H new ATOM 0 HZ PHE A 28 4.762 0.544 5.075 1.00 1.73 H new ATOM 423 N ARG A 29 3.608 7.412 3.107 1.00 1.07 N ATOM 424 CA ARG A 29 4.116 8.144 4.284 1.00 1.07 C ATOM 425 C ARG A 29 4.847 7.198 5.264 1.00 1.08 C ATOM 426 O ARG A 29 4.375 6.988 6.389 1.00 1.06 O ATOM 427 CB ARG A 29 2.953 8.950 4.898 1.00 1.17 C ATOM 428 CG ARG A 29 3.372 9.985 5.951 1.00 1.73 C ATOM 429 CD ARG A 29 4.257 11.101 5.387 1.00 2.45 C ATOM 430 NE ARG A 29 4.574 12.064 6.447 1.00 3.53 N ATOM 431 CZ ARG A 29 5.544 12.950 6.478 1.00 4.46 C ATOM 432 NH1 ARG A 29 6.344 13.168 5.474 1.00 4.65 N ATOM 433 NH2 ARG A 29 5.695 13.631 7.570 1.00 5.71 N ATOM 0 H ARG A 29 3.750 7.925 2.237 1.00 1.07 H new ATOM 0 HA ARG A 29 4.883 8.862 3.996 1.00 1.07 H new ATOM 0 HB2 ARG A 29 2.422 9.463 4.096 1.00 1.17 H new ATOM 0 HB3 ARG A 29 2.248 8.254 5.353 1.00 1.17 H new ATOM 0 HG2 ARG A 29 2.478 10.427 6.391 1.00 1.73 H new ATOM 0 HG3 ARG A 29 3.906 9.479 6.755 1.00 1.73 H new ATOM 0 HD2 ARG A 29 5.176 10.679 4.979 1.00 2.45 H new ATOM 0 HD3 ARG A 29 3.746 11.604 4.566 1.00 2.45 H new ATOM 0 HE ARG A 29 3.964 12.043 7.264 1.00 3.53 H new ATOM 0 HH11 ARG A 29 6.233 12.638 4.609 1.00 4.65 H new ATOM 0 HH12 ARG A 29 7.081 13.869 5.552 1.00 4.65 H new ATOM 0 HH21 ARG A 29 5.073 13.469 8.362 1.00 5.71 H new ATOM 0 HH22 ARG A 29 6.436 14.329 7.637 1.00 5.71 H new ATOM 447 N PRO A 30 5.956 6.554 4.833 1.00 1.47 N ATOM 448 CA PRO A 30 6.607 5.473 5.573 1.00 1.70 C ATOM 449 C PRO A 30 6.930 5.854 7.029 1.00 1.73 C ATOM 450 O PRO A 30 7.297 7.006 7.295 1.00 1.93 O ATOM 451 CB PRO A 30 7.872 5.110 4.781 1.00 2.27 C ATOM 452 CG PRO A 30 8.119 6.323 3.890 1.00 1.90 C ATOM 453 CD PRO A 30 6.707 6.833 3.615 1.00 1.86 C ATOM 0 HA PRO A 30 5.936 4.618 5.659 1.00 1.70 H new ATOM 0 HB2 PRO A 30 8.717 4.925 5.444 1.00 2.27 H new ATOM 0 HB3 PRO A 30 7.726 4.206 4.190 1.00 2.27 H new ATOM 0 HG2 PRO A 30 8.730 7.074 4.390 1.00 1.90 H new ATOM 0 HG3 PRO A 30 8.637 6.051 2.970 1.00 1.90 H new ATOM 0 HD2 PRO A 30 6.710 7.900 3.390 1.00 1.86 H new ATOM 0 HD3 PRO A 30 6.266 6.327 2.756 1.00 1.86 H new ATOM 461 N PRO A 31 6.799 4.901 7.972 1.00 1.71 N ATOM 462 CA PRO A 31 6.956 3.460 7.735 1.00 1.76 C ATOM 463 C PRO A 31 5.666 2.638 7.544 1.00 1.44 C ATOM 464 O PRO A 31 5.785 1.435 7.296 1.00 1.36 O ATOM 465 CB PRO A 31 7.731 2.980 8.965 1.00 2.00 C ATOM 466 CG PRO A 31 7.124 3.828 10.077 1.00 1.94 C ATOM 467 CD PRO A 31 6.944 5.179 9.394 1.00 1.81 C ATOM 0 HA PRO A 31 7.454 3.307 6.778 1.00 1.76 H new ATOM 0 HB2 PRO A 31 7.592 1.914 9.144 1.00 2.00 H new ATOM 0 HB3 PRO A 31 8.803 3.149 8.863 1.00 2.00 H new ATOM 0 HG2 PRO A 31 6.176 3.420 10.428 1.00 1.94 H new ATOM 0 HG3 PRO A 31 7.782 3.895 10.943 1.00 1.94 H new ATOM 0 HD2 PRO A 31 6.066 5.696 9.781 1.00 1.81 H new ATOM 0 HD3 PRO A 31 7.802 5.826 9.578 1.00 1.81 H new ATOM 475 N SER A 32 4.462 3.214 7.692 1.00 1.38 N ATOM 476 CA SER A 32 3.208 2.423 7.667 1.00 1.29 C ATOM 477 C SER A 32 1.889 3.134 7.289 1.00 1.29 C ATOM 478 O SER A 32 0.852 2.468 7.306 1.00 1.63 O ATOM 479 CB SER A 32 3.032 1.714 9.025 1.00 1.29 C ATOM 480 OG SER A 32 2.966 2.624 10.114 1.00 1.62 O ATOM 0 H SER A 32 4.324 4.215 7.829 1.00 1.38 H new ATOM 0 HA SER A 32 3.364 1.740 6.832 1.00 1.29 H new ATOM 0 HB2 SER A 32 2.122 1.115 9.002 1.00 1.29 H new ATOM 0 HB3 SER A 32 3.863 1.026 9.181 1.00 1.29 H new ATOM 0 HG SER A 32 2.853 2.126 10.950 1.00 1.62 H new ATOM 486 N SER A 33 1.859 4.435 6.959 1.00 1.07 N ATOM 487 CA SER A 33 0.607 5.232 6.969 1.00 1.03 C ATOM 488 C SER A 33 0.102 5.726 5.602 1.00 1.05 C ATOM 489 O SER A 33 0.082 6.932 5.327 1.00 1.85 O ATOM 490 CB SER A 33 0.729 6.428 7.905 1.00 1.21 C ATOM 491 OG SER A 33 1.065 6.072 9.232 1.00 1.53 O ATOM 0 H SER A 33 2.685 4.964 6.681 1.00 1.07 H new ATOM 0 HA SER A 33 -0.139 4.519 7.321 1.00 1.03 H new ATOM 0 HB2 SER A 33 1.487 7.108 7.516 1.00 1.21 H new ATOM 0 HB3 SER A 33 -0.215 6.973 7.911 1.00 1.21 H new ATOM 0 HG SER A 33 1.130 6.881 9.781 1.00 1.53 H new ATOM 497 N CYS A 34 -0.398 4.802 4.776 1.00 0.78 N ATOM 498 CA CYS A 34 -0.948 5.101 3.439 1.00 0.64 C ATOM 499 C CYS A 34 -2.030 6.188 3.490 1.00 0.63 C ATOM 500 O CYS A 34 -2.931 6.136 4.325 1.00 0.90 O ATOM 501 CB CYS A 34 -1.500 3.830 2.773 1.00 0.74 C ATOM 502 SG CYS A 34 -2.321 4.263 1.207 1.00 0.70 S ATOM 0 H CYS A 34 -0.435 3.811 5.015 1.00 0.78 H new ATOM 0 HA CYS A 34 -0.124 5.483 2.837 1.00 0.64 H new ATOM 0 HB2 CYS A 34 -0.690 3.125 2.587 1.00 0.74 H new ATOM 0 HB3 CYS A 34 -2.206 3.336 3.440 1.00 0.74 H new ATOM 507 N ILE A 35 -1.978 7.156 2.574 1.00 0.70 N ATOM 508 CA ILE A 35 -2.928 8.280 2.510 1.00 0.99 C ATOM 509 C ILE A 35 -4.348 7.818 2.124 1.00 0.96 C ATOM 510 O ILE A 35 -5.332 8.446 2.532 1.00 1.40 O ATOM 511 CB ILE A 35 -2.356 9.357 1.556 1.00 1.42 C ATOM 512 CG1 ILE A 35 -1.125 10.016 2.226 1.00 2.36 C ATOM 513 CG2 ILE A 35 -3.389 10.433 1.169 1.00 2.70 C ATOM 514 CD1 ILE A 35 -0.320 10.936 1.304 1.00 3.37 C ATOM 0 H ILE A 35 -1.267 7.187 1.843 1.00 0.70 H new ATOM 0 HA ILE A 35 -3.041 8.722 3.500 1.00 0.99 H new ATOM 0 HB ILE A 35 -2.071 8.859 0.629 1.00 1.42 H new ATOM 0 HG12 ILE A 35 -1.461 10.590 3.089 1.00 2.36 H new ATOM 0 HG13 ILE A 35 -0.467 9.232 2.601 1.00 2.36 H new ATOM 0 HG21 ILE A 35 -2.926 11.158 0.499 1.00 2.70 H new ATOM 0 HG22 ILE A 35 -4.234 9.962 0.666 1.00 2.70 H new ATOM 0 HG23 ILE A 35 -3.739 10.941 2.068 1.00 2.70 H new ATOM 0 HD11 ILE A 35 0.523 11.355 1.854 1.00 3.37 H new ATOM 0 HD12 ILE A 35 0.050 10.365 0.452 1.00 3.37 H new ATOM 0 HD13 ILE A 35 -0.959 11.744 0.949 1.00 3.37 H new ATOM 526 N THR A 36 -4.476 6.719 1.376 1.00 0.89 N ATOM 527 CA THR A 36 -5.756 6.245 0.814 1.00 1.30 C ATOM 528 C THR A 36 -6.305 5.001 1.513 1.00 1.13 C ATOM 529 O THR A 36 -7.514 4.939 1.721 1.00 1.54 O ATOM 530 CB THR A 36 -5.666 6.027 -0.709 1.00 1.80 C ATOM 531 OG1 THR A 36 -4.987 7.106 -1.330 1.00 2.09 O ATOM 532 CG2 THR A 36 -7.046 5.933 -1.361 1.00 2.60 C ATOM 0 H THR A 36 -3.685 6.121 1.137 1.00 0.89 H new ATOM 0 HA THR A 36 -6.471 7.045 1.004 1.00 1.30 H new ATOM 0 HB THR A 36 -5.128 5.089 -0.847 1.00 1.80 H new ATOM 0 HG1 THR A 36 -4.938 6.949 -2.296 1.00 2.09 H new ATOM 0 HG21 THR A 36 -6.932 5.779 -2.434 1.00 2.60 H new ATOM 0 HG22 THR A 36 -7.595 5.095 -0.931 1.00 2.60 H new ATOM 0 HG23 THR A 36 -7.596 6.857 -1.183 1.00 2.60 H new ATOM 540 N VAL A 37 -5.465 4.042 1.920 1.00 0.71 N ATOM 541 CA VAL A 37 -5.910 2.754 2.501 1.00 0.65 C ATOM 542 C VAL A 37 -5.853 2.779 4.032 1.00 0.64 C ATOM 543 O VAL A 37 -4.933 3.360 4.605 1.00 0.60 O ATOM 544 CB VAL A 37 -5.097 1.571 1.932 1.00 0.69 C ATOM 545 CG1 VAL A 37 -5.645 0.212 2.399 1.00 1.85 C ATOM 546 CG2 VAL A 37 -5.129 1.569 0.398 1.00 2.08 C ATOM 0 H VAL A 37 -4.451 4.131 1.858 1.00 0.71 H new ATOM 0 HA VAL A 37 -6.951 2.610 2.214 1.00 0.65 H new ATOM 0 HB VAL A 37 -4.080 1.705 2.301 1.00 0.69 H new ATOM 0 HG11 VAL A 37 -5.041 -0.589 1.973 1.00 1.85 H new ATOM 0 HG12 VAL A 37 -5.605 0.158 3.487 1.00 1.85 H new ATOM 0 HG13 VAL A 37 -6.678 0.103 2.068 1.00 1.85 H new ATOM 0 HG21 VAL A 37 -4.549 0.726 0.023 1.00 2.08 H new ATOM 0 HG22 VAL A 37 -6.160 1.481 0.056 1.00 2.08 H new ATOM 0 HG23 VAL A 37 -4.701 2.499 0.024 1.00 2.08 H new ATOM 556 N GLU A 38 -6.831 2.166 4.707 1.00 0.86 N ATOM 557 CA GLU A 38 -6.884 2.085 6.176 1.00 1.02 C ATOM 558 C GLU A 38 -5.603 1.471 6.791 1.00 0.86 C ATOM 559 O GLU A 38 -5.191 0.359 6.445 1.00 1.08 O ATOM 560 CB GLU A 38 -8.181 1.394 6.649 1.00 1.54 C ATOM 561 CG GLU A 38 -8.404 -0.062 6.233 1.00 1.72 C ATOM 562 CD GLU A 38 -9.650 -0.658 6.916 1.00 2.85 C ATOM 563 OE1 GLU A 38 -10.582 -1.112 6.214 1.00 4.12 O ATOM 564 OE2 GLU A 38 -9.739 -0.673 8.168 1.00 3.34 O ATOM 0 H GLU A 38 -7.617 1.707 4.247 1.00 0.86 H new ATOM 0 HA GLU A 38 -6.914 3.106 6.557 1.00 1.02 H new ATOM 0 HB2 GLU A 38 -8.207 1.439 7.738 1.00 1.54 H new ATOM 0 HB3 GLU A 38 -9.025 1.980 6.285 1.00 1.54 H new ATOM 0 HG2 GLU A 38 -8.518 -0.119 5.151 1.00 1.72 H new ATOM 0 HG3 GLU A 38 -7.527 -0.654 6.493 1.00 1.72 H new ATOM 571 N SER A 39 -4.957 2.205 7.703 1.00 1.02 N ATOM 572 CA SER A 39 -3.578 1.970 8.158 1.00 1.08 C ATOM 573 C SER A 39 -3.425 2.093 9.693 1.00 1.75 C ATOM 574 O SER A 39 -4.292 2.693 10.339 1.00 2.52 O ATOM 575 CB SER A 39 -2.639 2.909 7.380 1.00 2.03 C ATOM 576 OG SER A 39 -2.920 4.282 7.583 1.00 2.86 O ATOM 0 H SER A 39 -5.392 3.006 8.161 1.00 1.02 H new ATOM 0 HA SER A 39 -3.300 0.938 7.943 1.00 1.08 H new ATOM 0 HB2 SER A 39 -1.610 2.709 7.677 1.00 2.03 H new ATOM 0 HB3 SER A 39 -2.713 2.684 6.316 1.00 2.03 H new ATOM 0 HG SER A 39 -2.290 4.825 7.065 1.00 2.86 H new ATOM 582 N PRO A 40 -2.362 1.530 10.318 1.00 1.71 N ATOM 583 CA PRO A 40 -1.106 1.019 9.743 1.00 1.23 C ATOM 584 C PRO A 40 -1.264 -0.187 8.803 1.00 0.96 C ATOM 585 O PRO A 40 -2.000 -1.136 9.097 1.00 1.26 O ATOM 586 CB PRO A 40 -0.209 0.671 10.938 1.00 1.46 C ATOM 587 CG PRO A 40 -1.201 0.411 12.067 1.00 2.02 C ATOM 588 CD PRO A 40 -2.289 1.439 11.769 1.00 2.37 C ATOM 0 HA PRO A 40 -0.678 1.787 9.099 1.00 1.23 H new ATOM 0 HB2 PRO A 40 0.407 -0.205 10.735 1.00 1.46 H new ATOM 0 HB3 PRO A 40 0.470 1.488 11.181 1.00 1.46 H new ATOM 0 HG2 PRO A 40 -1.585 -0.609 12.047 1.00 2.02 H new ATOM 0 HG3 PRO A 40 -0.752 0.563 13.049 1.00 2.02 H new ATOM 0 HD2 PRO A 40 -3.246 1.129 12.190 1.00 2.37 H new ATOM 0 HD3 PRO A 40 -2.045 2.406 12.210 1.00 2.37 H new ATOM 596 N ILE A 41 -0.554 -0.150 7.671 1.00 0.97 N ATOM 597 CA ILE A 41 -0.618 -1.143 6.583 1.00 1.32 C ATOM 598 C ILE A 41 0.775 -1.731 6.265 1.00 1.49 C ATOM 599 O ILE A 41 1.798 -1.174 6.673 1.00 1.49 O ATOM 600 CB ILE A 41 -1.352 -0.510 5.366 1.00 1.71 C ATOM 601 CG1 ILE A 41 -1.946 -1.509 4.351 1.00 2.49 C ATOM 602 CG2 ILE A 41 -0.464 0.481 4.597 1.00 1.69 C ATOM 603 CD1 ILE A 41 -2.941 -2.507 4.959 1.00 3.65 C ATOM 0 H ILE A 41 0.109 0.600 7.475 1.00 0.97 H new ATOM 0 HA ILE A 41 -1.203 -2.009 6.892 1.00 1.32 H new ATOM 0 HB ILE A 41 -2.188 0.005 5.839 1.00 1.71 H new ATOM 0 HG12 ILE A 41 -2.446 -0.951 3.559 1.00 2.49 H new ATOM 0 HG13 ILE A 41 -1.132 -2.063 3.885 1.00 2.49 H new ATOM 0 HG21 ILE A 41 -1.023 0.895 3.758 1.00 1.69 H new ATOM 0 HG22 ILE A 41 -0.159 1.288 5.263 1.00 1.69 H new ATOM 0 HG23 ILE A 41 0.420 -0.036 4.225 1.00 1.69 H new ATOM 0 HD11 ILE A 41 -3.311 -3.173 4.179 1.00 3.65 H new ATOM 0 HD12 ILE A 41 -2.442 -3.094 5.730 1.00 3.65 H new ATOM 0 HD13 ILE A 41 -3.777 -1.964 5.400 1.00 3.65 H new ATOM 615 N SER A 42 0.812 -2.869 5.561 1.00 1.77 N ATOM 616 CA SER A 42 2.034 -3.621 5.210 1.00 2.06 C ATOM 617 C SER A 42 3.058 -2.781 4.436 1.00 1.58 C ATOM 618 O SER A 42 2.693 -1.954 3.600 1.00 1.35 O ATOM 619 CB SER A 42 1.649 -4.855 4.372 1.00 2.62 C ATOM 620 OG SER A 42 2.757 -5.418 3.686 1.00 3.30 O ATOM 0 H SER A 42 -0.035 -3.311 5.205 1.00 1.77 H new ATOM 0 HA SER A 42 2.507 -3.916 6.147 1.00 2.06 H new ATOM 0 HB2 SER A 42 1.209 -5.609 5.024 1.00 2.62 H new ATOM 0 HB3 SER A 42 0.884 -4.574 3.649 1.00 2.62 H new ATOM 0 HG SER A 42 2.461 -6.198 3.171 1.00 3.30 H new ATOM 626 N GLU A 43 4.356 -3.041 4.643 1.00 1.74 N ATOM 627 CA GLU A 43 5.410 -2.391 3.867 1.00 1.58 C ATOM 628 C GLU A 43 5.514 -2.888 2.417 1.00 1.24 C ATOM 629 O GLU A 43 6.155 -2.228 1.600 1.00 1.16 O ATOM 630 CB GLU A 43 6.758 -2.494 4.590 1.00 2.06 C ATOM 631 CG GLU A 43 7.387 -3.894 4.642 1.00 2.23 C ATOM 632 CD GLU A 43 8.834 -3.869 5.176 1.00 2.63 C ATOM 633 OE1 GLU A 43 9.550 -2.854 4.975 1.00 2.45 O ATOM 634 OE2 GLU A 43 9.281 -4.872 5.790 1.00 4.06 O ATOM 0 H GLU A 43 4.697 -3.699 5.344 1.00 1.74 H new ATOM 0 HA GLU A 43 5.126 -1.341 3.793 1.00 1.58 H new ATOM 0 HB2 GLU A 43 7.462 -1.819 4.103 1.00 2.06 H new ATOM 0 HB3 GLU A 43 6.628 -2.137 5.612 1.00 2.06 H new ATOM 0 HG2 GLU A 43 6.779 -4.539 5.277 1.00 2.23 H new ATOM 0 HG3 GLU A 43 7.379 -4.330 3.643 1.00 2.23 H new ATOM 641 N ASN A 44 4.893 -4.022 2.075 1.00 1.28 N ATOM 642 CA ASN A 44 4.809 -4.563 0.729 1.00 1.24 C ATOM 643 C ASN A 44 3.484 -4.138 0.069 1.00 1.41 C ATOM 644 O ASN A 44 3.514 -3.496 -0.982 1.00 2.65 O ATOM 645 CB ASN A 44 4.996 -6.088 0.847 1.00 1.67 C ATOM 646 CG ASN A 44 6.357 -6.599 0.455 1.00 2.21 C ATOM 647 OD1 ASN A 44 7.308 -5.885 0.169 1.00 3.56 O ATOM 648 ND2 ASN A 44 6.449 -7.895 0.359 1.00 2.95 N ATOM 0 H ASN A 44 4.418 -4.606 2.763 1.00 1.28 H new ATOM 0 HA ASN A 44 5.587 -4.173 0.073 1.00 1.24 H new ATOM 0 HB2 ASN A 44 4.797 -6.384 1.877 1.00 1.67 H new ATOM 0 HB3 ASN A 44 4.248 -6.579 0.225 1.00 1.67 H new ATOM 0 HD21 ASN A 44 7.320 -8.322 0.043 1.00 2.95 H new ATOM 0 HD22 ASN A 44 5.650 -8.482 0.600 1.00 2.95 H new ATOM 655 N GLY A 45 2.348 -4.440 0.711 1.00 1.21 N ATOM 656 CA GLY A 45 0.998 -3.947 0.391 1.00 1.32 C ATOM 657 C GLY A 45 0.619 -3.901 -1.098 1.00 1.29 C ATOM 658 O GLY A 45 0.336 -4.935 -1.700 1.00 1.82 O ATOM 0 H GLY A 45 2.344 -5.070 1.513 1.00 1.21 H new ATOM 0 HA2 GLY A 45 0.274 -4.576 0.908 1.00 1.32 H new ATOM 0 HA3 GLY A 45 0.896 -2.942 0.800 1.00 1.32 H new ATOM 662 N TRP A 46 0.643 -2.699 -1.677 1.00 1.18 N ATOM 663 CA TRP A 46 0.022 -2.260 -2.935 1.00 1.13 C ATOM 664 C TRP A 46 -1.505 -2.402 -2.962 1.00 1.11 C ATOM 665 O TRP A 46 -2.061 -3.480 -2.751 1.00 1.14 O ATOM 666 CB TRP A 46 0.686 -2.845 -4.195 1.00 1.11 C ATOM 667 CG TRP A 46 0.335 -2.142 -5.480 1.00 1.17 C ATOM 668 CD1 TRP A 46 0.634 -0.852 -5.757 1.00 1.65 C ATOM 669 CD2 TRP A 46 -0.414 -2.625 -6.646 1.00 0.96 C ATOM 670 NE1 TRP A 46 0.144 -0.508 -7.001 1.00 1.64 N ATOM 671 CE2 TRP A 46 -0.496 -1.564 -7.601 1.00 1.17 C ATOM 672 CE3 TRP A 46 -1.068 -3.831 -6.992 1.00 1.02 C ATOM 673 CZ2 TRP A 46 -1.163 -1.694 -8.830 1.00 1.16 C ATOM 674 CZ3 TRP A 46 -1.785 -3.955 -8.201 1.00 1.26 C ATOM 675 CH2 TRP A 46 -1.831 -2.894 -9.122 1.00 1.20 C ATOM 0 H TRP A 46 1.147 -1.930 -1.235 1.00 1.18 H new ATOM 0 HA TRP A 46 0.219 -1.188 -2.963 1.00 1.13 H new ATOM 0 HB2 TRP A 46 1.768 -2.815 -4.065 1.00 1.11 H new ATOM 0 HB3 TRP A 46 0.404 -3.894 -4.283 1.00 1.11 H new ATOM 0 HD1 TRP A 46 1.177 -0.188 -5.101 1.00 1.65 H new ATOM 0 HE1 TRP A 46 0.245 0.416 -7.422 1.00 1.64 H new ATOM 0 HE3 TRP A 46 -1.017 -4.673 -6.318 1.00 1.02 H new ATOM 0 HZ2 TRP A 46 -1.162 -0.881 -9.541 1.00 1.16 H new ATOM 0 HZ3 TRP A 46 -2.305 -4.876 -8.421 1.00 1.26 H new ATOM 0 HH2 TRP A 46 -2.376 -3.001 -10.048 1.00 1.20 H new ATOM 686 N CYS A 47 -2.172 -1.288 -3.259 1.00 1.28 N ATOM 687 CA CYS A 47 -3.592 -1.183 -3.553 1.00 1.27 C ATOM 688 C CYS A 47 -3.826 -1.542 -5.031 1.00 1.47 C ATOM 689 O CYS A 47 -3.574 -2.677 -5.435 1.00 2.99 O ATOM 690 CB CYS A 47 -3.985 0.249 -3.161 1.00 1.13 C ATOM 691 SG CYS A 47 -2.876 1.416 -3.993 1.00 0.81 S ATOM 0 H CYS A 47 -1.703 -0.383 -3.302 1.00 1.28 H new ATOM 0 HA CYS A 47 -4.222 -1.877 -2.996 1.00 1.27 H new ATOM 0 HB2 CYS A 47 -5.019 0.446 -3.444 1.00 1.13 H new ATOM 0 HB3 CYS A 47 -3.921 0.374 -2.080 1.00 1.13 H new ATOM 696 N ARG A 48 -4.268 -0.572 -5.843 1.00 0.89 N ATOM 697 CA ARG A 48 -4.177 -0.578 -7.316 1.00 0.95 C ATOM 698 C ARG A 48 -3.700 0.775 -7.894 1.00 1.36 C ATOM 699 O ARG A 48 -3.817 1.002 -9.103 1.00 1.81 O ATOM 700 CB ARG A 48 -5.489 -1.092 -7.963 1.00 1.23 C ATOM 701 CG ARG A 48 -5.748 -2.602 -7.776 1.00 1.38 C ATOM 702 CD ARG A 48 -6.650 -2.931 -6.576 1.00 2.65 C ATOM 703 NE ARG A 48 -6.783 -4.392 -6.378 1.00 3.53 N ATOM 704 CZ ARG A 48 -7.893 -5.111 -6.358 1.00 4.18 C ATOM 705 NH1 ARG A 48 -9.067 -4.616 -6.606 1.00 4.31 N ATOM 706 NH2 ARG A 48 -7.865 -6.384 -6.103 1.00 5.33 N ATOM 0 H ARG A 48 -4.716 0.271 -5.483 1.00 0.89 H new ATOM 0 HA ARG A 48 -3.397 -1.290 -7.585 1.00 0.95 H new ATOM 0 HB2 ARG A 48 -6.328 -0.538 -7.542 1.00 1.23 H new ATOM 0 HB3 ARG A 48 -5.464 -0.870 -9.030 1.00 1.23 H new ATOM 0 HG2 ARG A 48 -6.206 -2.998 -8.682 1.00 1.38 H new ATOM 0 HG3 ARG A 48 -4.793 -3.113 -7.652 1.00 1.38 H new ATOM 0 HD2 ARG A 48 -6.237 -2.477 -5.675 1.00 2.65 H new ATOM 0 HD3 ARG A 48 -7.636 -2.493 -6.731 1.00 2.65 H new ATOM 0 HE ARG A 48 -5.913 -4.907 -6.240 1.00 3.53 H new ATOM 0 HH11 ARG A 48 -9.166 -3.626 -6.830 1.00 4.31 H new ATOM 0 HH12 ARG A 48 -9.891 -5.217 -6.577 1.00 4.31 H new ATOM 0 HH21 ARG A 48 -6.976 -6.847 -5.913 1.00 5.33 H new ATOM 0 HH22 ARG A 48 -8.732 -6.921 -6.092 1.00 5.33 H new ATOM 720 N LEU A 49 -3.182 1.689 -7.066 1.00 1.45 N ATOM 721 CA LEU A 49 -2.744 3.041 -7.460 1.00 1.93 C ATOM 722 C LEU A 49 -1.303 3.070 -8.017 1.00 2.78 C ATOM 723 O LEU A 49 -0.547 2.107 -7.879 1.00 3.83 O ATOM 724 CB LEU A 49 -2.910 4.003 -6.263 1.00 2.40 C ATOM 725 CG LEU A 49 -4.349 4.145 -5.722 1.00 3.28 C ATOM 726 CD1 LEU A 49 -4.361 5.084 -4.515 1.00 4.03 C ATOM 727 CD2 LEU A 49 -5.310 4.716 -6.767 1.00 4.49 C ATOM 0 H LEU A 49 -3.050 1.507 -6.071 1.00 1.45 H new ATOM 0 HA LEU A 49 -3.380 3.372 -8.281 1.00 1.93 H new ATOM 0 HB2 LEU A 49 -2.267 3.661 -5.452 1.00 2.40 H new ATOM 0 HB3 LEU A 49 -2.552 4.989 -6.559 1.00 2.40 H new ATOM 0 HG LEU A 49 -4.680 3.143 -5.449 1.00 3.28 H new ATOM 0 HD11 LEU A 49 -5.379 5.180 -4.138 1.00 4.03 H new ATOM 0 HD12 LEU A 49 -3.721 4.678 -3.732 1.00 4.03 H new ATOM 0 HD13 LEU A 49 -3.991 6.065 -4.813 1.00 4.03 H new ATOM 0 HD21 LEU A 49 -6.309 4.796 -6.338 1.00 4.49 H new ATOM 0 HD22 LEU A 49 -4.967 5.704 -7.075 1.00 4.49 H new ATOM 0 HD23 LEU A 49 -5.340 4.055 -7.633 1.00 4.49 H new ATOM 739 N TYR A 50 -0.923 4.178 -8.662 1.00 3.48 N ATOM 740 CA TYR A 50 0.394 4.363 -9.291 1.00 4.68 C ATOM 741 C TYR A 50 0.856 5.837 -9.270 1.00 4.59 C ATOM 742 O TYR A 50 1.026 6.483 -10.305 1.00 5.43 O ATOM 743 CB TYR A 50 0.410 3.711 -10.692 1.00 6.06 C ATOM 744 CG TYR A 50 -0.762 4.008 -11.621 1.00 6.41 C ATOM 745 CD1 TYR A 50 -0.719 5.100 -12.511 1.00 6.67 C ATOM 746 CD2 TYR A 50 -1.876 3.143 -11.642 1.00 7.27 C ATOM 747 CE1 TYR A 50 -1.792 5.347 -13.390 1.00 7.79 C ATOM 748 CE2 TYR A 50 -2.937 3.368 -12.540 1.00 8.21 C ATOM 749 CZ TYR A 50 -2.903 4.479 -13.412 1.00 8.48 C ATOM 750 OH TYR A 50 -3.927 4.700 -14.285 1.00 9.85 O ATOM 0 H TYR A 50 -1.533 4.989 -8.765 1.00 3.48 H new ATOM 0 HA TYR A 50 1.144 3.843 -8.695 1.00 4.68 H new ATOM 0 HB2 TYR A 50 1.325 4.020 -11.196 1.00 6.06 H new ATOM 0 HB3 TYR A 50 0.469 2.631 -10.559 1.00 6.06 H new ATOM 0 HD1 TYR A 50 0.142 5.752 -12.519 1.00 6.67 H new ATOM 0 HD2 TYR A 50 -1.915 2.303 -10.965 1.00 7.27 H new ATOM 0 HE1 TYR A 50 -1.764 6.203 -14.048 1.00 7.79 H new ATOM 0 HE2 TYR A 50 -3.778 2.690 -12.562 1.00 8.21 H new ATOM 0 HH TYR A 50 -4.611 4.008 -14.169 1.00 9.85 H new ATOM 760 N ALA A 51 1.062 6.399 -8.073 1.00 3.94 N ATOM 761 CA ALA A 51 1.613 7.748 -7.903 1.00 4.13 C ATOM 762 C ALA A 51 3.139 7.786 -8.134 1.00 4.63 C ATOM 763 O ALA A 51 3.908 7.215 -7.353 1.00 5.08 O ATOM 764 CB ALA A 51 1.234 8.250 -6.509 1.00 3.87 C ATOM 0 H ALA A 51 0.850 5.929 -7.193 1.00 3.94 H new ATOM 0 HA ALA A 51 1.187 8.410 -8.657 1.00 4.13 H new ATOM 0 HB1 ALA A 51 1.635 9.253 -6.362 1.00 3.87 H new ATOM 0 HB2 ALA A 51 0.148 8.275 -6.414 1.00 3.87 H new ATOM 0 HB3 ALA A 51 1.648 7.580 -5.756 1.00 3.87 H new ATOM 770 N GLY A 52 3.582 8.464 -9.200 1.00 4.86 N ATOM 771 CA GLY A 52 4.984 8.653 -9.597 1.00 5.38 C ATOM 772 C GLY A 52 5.624 7.399 -10.197 1.00 4.99 C ATOM 773 O GLY A 52 6.020 7.385 -11.367 1.00 5.67 O ATOM 0 H GLY A 52 2.937 8.921 -9.845 1.00 4.86 H new ATOM 0 HA2 GLY A 52 5.041 9.463 -10.324 1.00 5.38 H new ATOM 0 HA3 GLY A 52 5.561 8.964 -8.726 1.00 5.38 H new ATOM 777 N LYS A 53 5.654 6.340 -9.385 1.00 4.80 N ATOM 778 CA LYS A 53 6.194 4.998 -9.640 1.00 5.51 C ATOM 779 C LYS A 53 5.259 4.233 -10.590 1.00 6.22 C ATOM 780 O LYS A 53 4.345 3.530 -10.152 1.00 6.76 O ATOM 781 CB LYS A 53 6.355 4.294 -8.272 1.00 5.87 C ATOM 782 CG LYS A 53 7.574 4.696 -7.414 1.00 6.14 C ATOM 783 CD LYS A 53 7.872 6.198 -7.275 1.00 6.07 C ATOM 784 CE LYS A 53 8.914 6.486 -6.182 1.00 7.09 C ATOM 785 NZ LYS A 53 10.263 5.939 -6.465 1.00 8.51 N ATOM 0 H LYS A 53 5.265 6.404 -8.444 1.00 4.80 H new ATOM 0 HA LYS A 53 7.166 5.042 -10.130 1.00 5.51 H new ATOM 0 HB2 LYS A 53 5.454 4.480 -7.688 1.00 5.87 H new ATOM 0 HB3 LYS A 53 6.405 3.219 -8.448 1.00 5.87 H new ATOM 0 HG2 LYS A 53 7.433 4.286 -6.414 1.00 6.14 H new ATOM 0 HG3 LYS A 53 8.457 4.214 -7.835 1.00 6.14 H new ATOM 0 HD2 LYS A 53 8.232 6.585 -8.228 1.00 6.07 H new ATOM 0 HD3 LYS A 53 6.949 6.730 -7.043 1.00 6.07 H new ATOM 0 HE2 LYS A 53 8.993 7.565 -6.047 1.00 7.09 H new ATOM 0 HE3 LYS A 53 8.558 6.072 -5.239 1.00 7.09 H new ATOM 0 HZ1 LYS A 53 10.905 6.176 -5.682 1.00 8.51 H new ATOM 0 HZ2 LYS A 53 10.205 4.905 -6.564 1.00 8.51 H new ATOM 0 HZ3 LYS A 53 10.627 6.352 -7.348 1.00 8.51 H new ATOM 799 N ALA A 54 5.467 4.413 -11.896 1.00 6.86 N ATOM 800 CA ALA A 54 4.558 3.985 -12.969 1.00 8.03 C ATOM 801 C ALA A 54 5.270 3.641 -14.286 1.00 9.26 C ATOM 802 O ALA A 54 4.597 3.039 -15.155 1.00 10.37 O ATOM 803 CB ALA A 54 3.517 5.099 -13.166 1.00 7.76 C ATOM 0 H ALA A 54 6.303 4.877 -12.252 1.00 6.86 H new ATOM 0 HA ALA A 54 4.081 3.052 -12.668 1.00 8.03 H new ATOM 0 HB1 ALA A 54 2.824 4.814 -13.958 1.00 7.76 H new ATOM 0 HB2 ALA A 54 2.966 5.250 -12.238 1.00 7.76 H new ATOM 0 HB3 ALA A 54 4.022 6.024 -13.442 1.00 7.76 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 -1.136 3.151 -0.341 1.00 0.72 FE HETATM 811 FE2 SF4 A 101 0.638 3.386 -2.078 1.00 0.69 FE HETATM 812 FE3 SF4 A 101 0.338 1.242 -0.794 1.00 0.69 FE HETATM 813 FE4 SF4 A 101 -1.206 1.884 -2.600 1.00 0.70 FE HETATM 814 S1 SF4 A 101 0.912 1.353 -2.992 1.00 0.71 S HETATM 815 S2 SF4 A 101 -1.806 1.005 -0.608 1.00 0.74 S HETATM 816 S3 SF4 A 101 -1.359 4.120 -2.411 1.00 0.73 S HETATM 817 S4 SF4 A 101 1.007 3.160 0.151 1.00 0.75 S