USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 314 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 17 ASN : amide:sc= -13.1! C(o=-14!,f=-26!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ 174:sc= -0.664 (180deg=-1.17!) USER MOD Single : A 1 THR N :NH3+ -127:sc= 0.626 (180deg=0.0132) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.218 USER MOD Single : A 7 SER OG : rot 109:sc= 0.889 USER MOD Single : A 8 MET CE :methyl 168:sc= -0.364 (180deg=-0.807) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -2.05 K(o=-2.1,f=-0.62) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0874 USER MOD Single : A 30 HIS : no HE2:sc= -6.55! C(o=-6.5!,f=-5.2!) USER MOD Single : A 34 SER OG : rot 13:sc= 0.596 USER MOD Single : A 35 MET CE :methyl 161:sc= -0.11 (180deg=-0.6) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 18.025 8.924 -5.735 1.00 0.00 N ATOM 2 CA THR A 1 17.588 7.532 -5.987 1.00 0.00 C ATOM 3 C THR A 1 17.573 6.759 -4.661 1.00 0.00 C ATOM 4 O THR A 1 18.239 5.747 -4.508 1.00 0.00 O ATOM 5 CB THR A 1 18.564 6.882 -6.978 1.00 0.00 C ATOM 6 OG1 THR A 1 19.728 7.696 -7.089 1.00 0.00 O ATOM 7 CG2 THR A 1 17.897 6.751 -8.352 1.00 0.00 C ATOM 0 H1 THR A 1 17.328 9.584 -6.135 1.00 0.00 H new ATOM 0 H2 THR A 1 18.104 9.083 -4.710 1.00 0.00 H new ATOM 0 H3 THR A 1 18.950 9.084 -6.182 1.00 0.00 H new ATOM 0 HA THR A 1 16.584 7.518 -6.411 1.00 0.00 H new ATOM 0 HB THR A 1 18.841 5.891 -6.620 1.00 0.00 H new ATOM 0 HG1 THR A 1 20.356 7.285 -7.719 1.00 0.00 H new ATOM 0 HG21 THR A 1 18.593 6.289 -9.052 1.00 0.00 H new ATOM 0 HG22 THR A 1 17.005 6.131 -8.266 1.00 0.00 H new ATOM 0 HG23 THR A 1 17.618 7.740 -8.717 1.00 0.00 H new ATOM 17 N VAL A 2 16.813 7.223 -3.702 1.00 0.00 N ATOM 18 CA VAL A 2 16.745 6.519 -2.389 1.00 0.00 C ATOM 19 C VAL A 2 16.517 5.027 -2.632 1.00 0.00 C ATOM 20 O VAL A 2 17.052 4.190 -1.941 1.00 0.00 O ATOM 21 CB VAL A 2 15.586 7.082 -1.554 1.00 0.00 C ATOM 22 CG1 VAL A 2 15.892 6.893 -0.066 1.00 0.00 C ATOM 23 CG2 VAL A 2 15.416 8.575 -1.843 1.00 0.00 C ATOM 0 H VAL A 2 16.236 8.061 -3.773 1.00 0.00 H new ATOM 0 HA VAL A 2 17.680 6.668 -1.849 1.00 0.00 H new ATOM 0 HB VAL A 2 14.669 6.554 -1.814 1.00 0.00 H new ATOM 0 HG11 VAL A 2 15.070 7.292 0.528 1.00 0.00 H new ATOM 0 HG12 VAL A 2 16.013 5.831 0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 2 16.812 7.421 0.186 1.00 0.00 H new ATOM 0 HG21 VAL A 2 14.592 8.969 -1.248 1.00 0.00 H new ATOM 0 HG22 VAL A 2 16.335 9.102 -1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.200 8.718 -2.902 1.00 0.00 H new ATOM 33 N PHE A 3 15.707 4.699 -3.599 1.00 0.00 N ATOM 34 CA PHE A 3 15.415 3.264 -3.886 1.00 0.00 C ATOM 35 C PHE A 3 16.727 2.491 -4.028 1.00 0.00 C ATOM 36 O PHE A 3 17.053 1.650 -3.211 1.00 0.00 O ATOM 37 CB PHE A 3 14.608 3.156 -5.185 1.00 0.00 C ATOM 38 CG PHE A 3 13.725 4.374 -5.333 1.00 0.00 C ATOM 39 CD1 PHE A 3 12.657 4.575 -4.451 1.00 0.00 C ATOM 40 CD2 PHE A 3 13.977 5.304 -6.347 1.00 0.00 C ATOM 41 CE1 PHE A 3 11.841 5.706 -4.585 1.00 0.00 C ATOM 42 CE2 PHE A 3 13.162 6.435 -6.481 1.00 0.00 C ATOM 43 CZ PHE A 3 12.094 6.636 -5.600 1.00 0.00 C ATOM 0 H PHE A 3 15.231 5.366 -4.207 1.00 0.00 H new ATOM 0 HA PHE A 3 14.836 2.841 -3.065 1.00 0.00 H new ATOM 0 HB2 PHE A 3 15.281 3.076 -6.038 1.00 0.00 H new ATOM 0 HB3 PHE A 3 13.999 2.252 -5.173 1.00 0.00 H new ATOM 0 HD1 PHE A 3 12.462 3.858 -3.667 1.00 0.00 H new ATOM 0 HD2 PHE A 3 14.801 5.150 -7.028 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.016 5.860 -3.905 1.00 0.00 H new ATOM 0 HE2 PHE A 3 13.358 7.152 -7.264 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.465 7.508 -5.703 1.00 0.00 H new ATOM 53 N ALA A 4 17.484 2.768 -5.055 1.00 0.00 N ATOM 54 CA ALA A 4 18.776 2.049 -5.242 1.00 0.00 C ATOM 55 C ALA A 4 19.663 2.280 -4.019 1.00 0.00 C ATOM 56 O ALA A 4 20.347 1.385 -3.560 1.00 0.00 O ATOM 57 CB ALA A 4 19.487 2.578 -6.492 1.00 0.00 C ATOM 0 H ALA A 4 17.264 3.460 -5.771 1.00 0.00 H new ATOM 0 HA ALA A 4 18.583 0.983 -5.362 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.431 2.050 -6.625 1.00 0.00 H new ATOM 0 HB2 ALA A 4 18.855 2.417 -7.365 1.00 0.00 H new ATOM 0 HB3 ALA A 4 19.681 3.644 -6.376 1.00 0.00 H new ATOM 63 N PHE A 5 19.670 3.479 -3.501 1.00 0.00 N ATOM 64 CA PHE A 5 20.532 3.779 -2.321 1.00 0.00 C ATOM 65 C PHE A 5 20.128 2.883 -1.150 1.00 0.00 C ATOM 66 O PHE A 5 20.871 2.020 -0.743 1.00 0.00 O ATOM 67 CB PHE A 5 20.371 5.249 -1.915 1.00 0.00 C ATOM 68 CG PHE A 5 21.692 5.777 -1.397 1.00 0.00 C ATOM 69 CD1 PHE A 5 22.825 5.767 -2.221 1.00 0.00 C ATOM 70 CD2 PHE A 5 21.785 6.272 -0.090 1.00 0.00 C ATOM 71 CE1 PHE A 5 24.048 6.252 -1.740 1.00 0.00 C ATOM 72 CE2 PHE A 5 23.009 6.756 0.391 1.00 0.00 C ATOM 73 CZ PHE A 5 24.140 6.746 -0.434 1.00 0.00 C ATOM 0 H PHE A 5 19.116 4.264 -3.844 1.00 0.00 H new ATOM 0 HA PHE A 5 21.573 3.591 -2.584 1.00 0.00 H new ATOM 0 HB2 PHE A 5 20.041 5.839 -2.770 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.603 5.343 -1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 5 22.755 5.385 -3.229 1.00 0.00 H new ATOM 0 HD2 PHE A 5 20.913 6.281 0.547 1.00 0.00 H new ATOM 0 HE1 PHE A 5 24.920 6.245 -2.377 1.00 0.00 H new ATOM 0 HE2 PHE A 5 23.080 7.137 1.399 1.00 0.00 H new ATOM 0 HZ PHE A 5 25.083 7.119 -0.063 1.00 0.00 H new ATOM 83 N ALA A 6 18.964 3.095 -0.597 1.00 0.00 N ATOM 84 CA ALA A 6 18.515 2.271 0.567 1.00 0.00 C ATOM 85 C ALA A 6 18.743 0.789 0.276 1.00 0.00 C ATOM 86 O ALA A 6 19.071 0.017 1.156 1.00 0.00 O ATOM 87 CB ALA A 6 17.024 2.509 0.820 1.00 0.00 C ATOM 0 H ALA A 6 18.300 3.807 -0.902 1.00 0.00 H new ATOM 0 HA ALA A 6 19.089 2.560 1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.698 1.908 1.669 1.00 0.00 H new ATOM 0 HB2 ALA A 6 16.856 3.564 1.037 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.455 2.225 -0.065 1.00 0.00 H new ATOM 93 N SER A 7 18.585 0.390 -0.953 1.00 0.00 N ATOM 94 CA SER A 7 18.804 -1.036 -1.308 1.00 0.00 C ATOM 95 C SER A 7 20.293 -1.358 -1.189 1.00 0.00 C ATOM 96 O SER A 7 20.703 -2.168 -0.378 1.00 0.00 O ATOM 97 CB SER A 7 18.345 -1.268 -2.746 1.00 0.00 C ATOM 98 OG SER A 7 17.039 -0.722 -2.921 1.00 0.00 O ATOM 0 H SER A 7 18.313 0.993 -1.729 1.00 0.00 H new ATOM 0 HA SER A 7 18.237 -1.679 -0.635 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.042 -0.801 -3.442 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.338 -2.335 -2.969 1.00 0.00 H new ATOM 0 HG SER A 7 17.092 0.081 -3.481 1.00 0.00 H new ATOM 104 N MET A 8 21.106 -0.711 -1.979 1.00 0.00 N ATOM 105 CA MET A 8 22.573 -0.950 -1.907 1.00 0.00 C ATOM 106 C MET A 8 23.032 -0.785 -0.467 1.00 0.00 C ATOM 107 O MET A 8 23.734 -1.610 0.074 1.00 0.00 O ATOM 108 CB MET A 8 23.299 0.082 -2.770 1.00 0.00 C ATOM 109 CG MET A 8 23.413 -0.435 -4.206 1.00 0.00 C ATOM 110 SD MET A 8 23.837 0.937 -5.310 1.00 0.00 S ATOM 111 CE MET A 8 25.441 1.345 -4.578 1.00 0.00 C ATOM 0 H MET A 8 20.814 -0.024 -2.674 1.00 0.00 H new ATOM 0 HA MET A 8 22.796 -1.956 -2.263 1.00 0.00 H new ATOM 0 HB2 MET A 8 22.757 1.028 -2.756 1.00 0.00 H new ATOM 0 HB3 MET A 8 24.291 0.277 -2.363 1.00 0.00 H new ATOM 0 HG2 MET A 8 24.175 -1.212 -4.265 1.00 0.00 H new ATOM 0 HG3 MET A 8 22.472 -0.888 -4.517 1.00 0.00 H new ATOM 0 HE1 MET A 8 25.978 2.028 -5.236 1.00 0.00 H new ATOM 0 HE2 MET A 8 25.288 1.820 -3.609 1.00 0.00 H new ATOM 0 HE3 MET A 8 26.024 0.433 -4.448 1.00 0.00 H new ATOM 121 N LEU A 9 22.671 0.310 0.128 1.00 0.00 N ATOM 122 CA LEU A 9 23.108 0.605 1.517 1.00 0.00 C ATOM 123 C LEU A 9 22.899 -0.621 2.404 1.00 0.00 C ATOM 124 O LEU A 9 23.842 -1.269 2.807 1.00 0.00 O ATOM 125 CB LEU A 9 22.284 1.778 2.059 1.00 0.00 C ATOM 126 CG LEU A 9 23.201 2.960 2.384 1.00 0.00 C ATOM 127 CD1 LEU A 9 24.092 2.601 3.576 1.00 0.00 C ATOM 128 CD2 LEU A 9 24.076 3.293 1.169 1.00 0.00 C ATOM 0 H LEU A 9 22.081 1.027 -0.295 1.00 0.00 H new ATOM 0 HA LEU A 9 24.167 0.863 1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 9 21.537 2.078 1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 9 21.744 1.470 2.954 1.00 0.00 H new ATOM 0 HG LEU A 9 22.592 3.829 2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 9 24.745 3.442 3.808 1.00 0.00 H new ATOM 0 HD12 LEU A 9 23.469 2.376 4.441 1.00 0.00 H new ATOM 0 HD13 LEU A 9 24.697 1.729 3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.726 4.135 1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.685 2.427 0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 9 23.440 3.554 0.323 1.00 0.00 H new ATOM 140 N CYS A 10 21.673 -0.914 2.748 1.00 0.00 N ATOM 141 CA CYS A 10 21.401 -2.065 3.657 1.00 0.00 C ATOM 142 C CYS A 10 22.241 -3.271 3.229 1.00 0.00 C ATOM 143 O CYS A 10 22.740 -4.017 4.051 1.00 0.00 O ATOM 144 CB CYS A 10 19.918 -2.431 3.581 1.00 0.00 C ATOM 145 SG CYS A 10 18.955 -1.244 4.548 1.00 0.00 S ATOM 0 H CYS A 10 20.846 -0.404 2.437 1.00 0.00 H new ATOM 0 HA CYS A 10 21.661 -1.787 4.678 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.584 -2.427 2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 10 19.761 -3.440 3.963 1.00 0.00 H new ATOM 0 HG CYS A 10 17.694 -1.553 4.482 1.00 0.00 H new ATOM 151 N LEU A 11 22.362 -3.486 1.952 1.00 0.00 N ATOM 152 CA LEU A 11 23.121 -4.669 1.457 1.00 0.00 C ATOM 153 C LEU A 11 24.626 -4.373 1.480 1.00 0.00 C ATOM 154 O LEU A 11 25.358 -4.894 2.303 1.00 0.00 O ATOM 155 CB LEU A 11 22.670 -4.982 0.022 1.00 0.00 C ATOM 156 CG LEU A 11 22.471 -6.493 -0.150 1.00 0.00 C ATOM 157 CD1 LEU A 11 21.426 -6.750 -1.239 1.00 0.00 C ATOM 158 CD2 LEU A 11 23.796 -7.144 -0.555 1.00 0.00 C ATOM 0 H LEU A 11 21.966 -2.891 1.224 1.00 0.00 H new ATOM 0 HA LEU A 11 22.926 -5.527 2.100 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.740 -4.458 -0.198 1.00 0.00 H new ATOM 0 HB3 LEU A 11 23.415 -4.622 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 11 22.130 -6.921 0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.285 -7.824 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.481 -6.290 -0.952 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.768 -6.320 -2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.652 -8.218 -0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 11 24.139 -6.715 -1.496 1.00 0.00 H new ATOM 0 HD23 LEU A 11 24.542 -6.963 0.219 1.00 0.00 H new ATOM 170 N LEU A 12 25.094 -3.568 0.561 1.00 0.00 N ATOM 171 CA LEU A 12 26.554 -3.257 0.477 1.00 0.00 C ATOM 172 C LEU A 12 27.074 -2.821 1.845 1.00 0.00 C ATOM 173 O LEU A 12 28.249 -2.946 2.141 1.00 0.00 O ATOM 174 CB LEU A 12 26.786 -2.133 -0.539 1.00 0.00 C ATOM 175 CG LEU A 12 27.284 -2.730 -1.861 1.00 0.00 C ATOM 176 CD1 LEU A 12 27.275 -1.652 -2.949 1.00 0.00 C ATOM 177 CD2 LEU A 12 28.712 -3.255 -1.682 1.00 0.00 C ATOM 0 H LEU A 12 24.519 -3.107 -0.144 1.00 0.00 H new ATOM 0 HA LEU A 12 27.089 -4.152 0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.861 -1.581 -0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.516 -1.423 -0.151 1.00 0.00 H new ATOM 0 HG LEU A 12 26.627 -3.549 -2.154 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.629 -2.079 -3.887 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.260 -1.277 -3.081 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.929 -0.832 -2.654 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.064 -3.679 -2.622 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.367 -2.435 -1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.723 -4.025 -0.910 1.00 0.00 H new ATOM 189 N ASN A 13 26.214 -2.338 2.695 1.00 0.00 N ATOM 190 CA ASN A 13 26.672 -1.940 4.052 1.00 0.00 C ATOM 191 C ASN A 13 26.780 -3.181 4.917 1.00 0.00 C ATOM 192 O ASN A 13 27.831 -3.512 5.430 1.00 0.00 O ATOM 193 CB ASN A 13 25.661 -0.999 4.701 1.00 0.00 C ATOM 194 CG ASN A 13 26.230 -0.487 6.024 1.00 0.00 C ATOM 195 OD1 ASN A 13 25.946 -1.029 7.078 1.00 0.00 O ATOM 196 ND2 ASN A 13 27.042 0.527 6.015 1.00 0.00 N ATOM 0 H ASN A 13 25.220 -2.202 2.510 1.00 0.00 H new ATOM 0 HA ASN A 13 27.635 -1.437 3.963 1.00 0.00 H new ATOM 0 HB2 ASN A 13 25.445 -0.163 4.036 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.719 -1.520 4.874 1.00 0.00 H new ATOM 0 HD21 ASN A 13 27.441 0.869 6.889 1.00 0.00 H new ATOM 0 HD22 ASN A 13 27.281 0.982 5.134 1.00 0.00 H new ATOM 203 N SER A 14 25.673 -3.821 5.145 1.00 0.00 N ATOM 204 CA SER A 14 25.656 -4.988 6.054 1.00 0.00 C ATOM 205 C SER A 14 26.681 -6.029 5.586 1.00 0.00 C ATOM 206 O SER A 14 27.348 -6.653 6.390 1.00 0.00 O ATOM 207 CB SER A 14 24.249 -5.584 6.048 1.00 0.00 C ATOM 208 OG SER A 14 24.145 -6.577 7.063 1.00 0.00 O ATOM 0 H SER A 14 24.770 -3.581 4.735 1.00 0.00 H new ATOM 0 HA SER A 14 25.920 -4.681 7.066 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.511 -4.800 6.216 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.033 -6.022 5.074 1.00 0.00 H new ATOM 0 HG SER A 14 23.241 -6.956 7.058 1.00 0.00 H new ATOM 214 N THR A 15 26.818 -6.226 4.302 1.00 0.00 N ATOM 215 CA THR A 15 27.805 -7.230 3.818 1.00 0.00 C ATOM 216 C THR A 15 29.216 -6.756 4.154 1.00 0.00 C ATOM 217 O THR A 15 30.093 -7.553 4.443 1.00 0.00 O ATOM 218 CB THR A 15 27.646 -7.438 2.302 1.00 0.00 C ATOM 219 OG1 THR A 15 28.648 -8.329 1.831 1.00 0.00 O ATOM 220 CG2 THR A 15 27.766 -6.105 1.563 1.00 0.00 C ATOM 0 H THR A 15 26.294 -5.740 3.575 1.00 0.00 H new ATOM 0 HA THR A 15 27.627 -8.185 4.313 1.00 0.00 H new ATOM 0 HB THR A 15 26.659 -7.861 2.112 1.00 0.00 H new ATOM 0 HG1 THR A 15 28.542 -8.460 0.866 1.00 0.00 H new ATOM 0 HG21 THR A 15 27.651 -6.271 0.492 1.00 0.00 H new ATOM 0 HG22 THR A 15 26.988 -5.425 1.910 1.00 0.00 H new ATOM 0 HG23 THR A 15 28.745 -5.667 1.759 1.00 0.00 H new ATOM 228 N VAL A 16 29.450 -5.475 4.135 1.00 0.00 N ATOM 229 CA VAL A 16 30.814 -4.976 4.462 1.00 0.00 C ATOM 230 C VAL A 16 30.776 -3.479 4.744 1.00 0.00 C ATOM 231 O VAL A 16 30.876 -2.669 3.844 1.00 0.00 O ATOM 232 CB VAL A 16 31.755 -5.233 3.280 1.00 0.00 C ATOM 233 CG1 VAL A 16 32.523 -6.546 3.478 1.00 0.00 C ATOM 234 CG2 VAL A 16 30.954 -5.305 1.977 1.00 0.00 C ATOM 0 H VAL A 16 28.762 -4.756 3.909 1.00 0.00 H new ATOM 0 HA VAL A 16 31.173 -5.502 5.346 1.00 0.00 H new ATOM 0 HB VAL A 16 32.467 -4.410 3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 16 33.186 -6.711 2.629 1.00 0.00 H new ATOM 0 HG12 VAL A 16 33.113 -6.488 4.393 1.00 0.00 H new ATOM 0 HG13 VAL A 16 31.817 -7.373 3.553 1.00 0.00 H new ATOM 0 HG21 VAL A 16 31.632 -5.488 1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 16 30.229 -6.116 2.040 1.00 0.00 H new ATOM 0 HG23 VAL A 16 30.431 -4.362 1.819 1.00 0.00 H new ATOM 244 N ASN A 17 30.758 -3.093 5.986 1.00 0.00 N ATOM 245 CA ASN A 17 30.857 -1.643 6.299 1.00 0.00 C ATOM 246 C ASN A 17 30.959 -1.429 7.799 1.00 0.00 C ATOM 247 O ASN A 17 31.840 -0.734 8.259 1.00 0.00 O ATOM 248 CB ASN A 17 29.634 -0.906 5.754 1.00 0.00 C ATOM 249 CG ASN A 17 30.082 0.066 4.674 1.00 0.00 C ATOM 250 OD1 ASN A 17 29.431 0.217 3.659 1.00 0.00 O ATOM 251 ND2 ASN A 17 31.197 0.710 4.838 1.00 0.00 N ATOM 0 H ASN A 17 30.680 -3.712 6.793 1.00 0.00 H new ATOM 0 HA ASN A 17 31.756 -1.247 5.826 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.917 -1.618 5.346 1.00 0.00 H new ATOM 0 HB3 ASN A 17 29.129 -0.370 6.557 1.00 0.00 H new ATOM 0 HD21 ASN A 17 31.530 1.346 4.113 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.740 0.580 5.692 1.00 0.00 H new ATOM 258 N PRO A 18 30.091 -2.033 8.561 1.00 0.00 N ATOM 259 CA PRO A 18 30.125 -1.905 10.044 1.00 0.00 C ATOM 260 C PRO A 18 31.488 -2.320 10.590 1.00 0.00 C ATOM 261 O PRO A 18 31.789 -2.151 11.754 1.00 0.00 O ATOM 262 CB PRO A 18 29.033 -2.859 10.535 1.00 0.00 C ATOM 263 CG PRO A 18 28.141 -3.100 9.359 1.00 0.00 C ATOM 264 CD PRO A 18 28.993 -2.904 8.107 1.00 0.00 C ATOM 0 HA PRO A 18 29.961 -0.880 10.376 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.464 -3.793 10.897 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.477 -2.422 11.364 1.00 0.00 H new ATOM 0 HG2 PRO A 18 27.726 -4.107 9.390 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.299 -2.408 9.365 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.368 -3.854 7.726 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.421 -2.441 7.303 1.00 0.00 H new ATOM 272 N ILE A 19 32.304 -2.883 9.745 1.00 0.00 N ATOM 273 CA ILE A 19 33.641 -3.338 10.186 1.00 0.00 C ATOM 274 C ILE A 19 34.613 -2.155 10.158 1.00 0.00 C ATOM 275 O ILE A 19 35.039 -1.673 11.185 1.00 0.00 O ATOM 276 CB ILE A 19 34.145 -4.450 9.261 1.00 0.00 C ATOM 277 CG1 ILE A 19 32.983 -5.378 8.885 1.00 0.00 C ATOM 278 CG2 ILE A 19 35.221 -5.269 9.979 1.00 0.00 C ATOM 279 CD1 ILE A 19 32.585 -5.145 7.428 1.00 0.00 C ATOM 0 H ILE A 19 32.096 -3.047 8.760 1.00 0.00 H new ATOM 0 HA ILE A 19 33.575 -3.729 11.201 1.00 0.00 H new ATOM 0 HB ILE A 19 34.563 -4.000 8.360 1.00 0.00 H new ATOM 0 HG12 ILE A 19 33.275 -6.418 9.030 1.00 0.00 H new ATOM 0 HG13 ILE A 19 32.131 -5.192 9.539 1.00 0.00 H new ATOM 0 HG21 ILE A 19 35.578 -6.059 9.319 1.00 0.00 H new ATOM 0 HG22 ILE A 19 36.053 -4.619 10.249 1.00 0.00 H new ATOM 0 HG23 ILE A 19 34.799 -5.713 10.881 1.00 0.00 H new ATOM 0 HD11 ILE A 19 31.759 -5.807 7.166 1.00 0.00 H new ATOM 0 HD12 ILE A 19 32.275 -4.108 7.297 1.00 0.00 H new ATOM 0 HD13 ILE A 19 33.437 -5.354 6.780 1.00 0.00 H new ATOM 291 N ILE A 20 34.994 -1.699 8.990 1.00 0.00 N ATOM 292 CA ILE A 20 35.965 -0.568 8.920 1.00 0.00 C ATOM 293 C ILE A 20 35.487 0.467 7.896 1.00 0.00 C ATOM 294 O ILE A 20 35.542 1.656 8.135 1.00 0.00 O ATOM 295 CB ILE A 20 37.354 -1.083 8.507 1.00 0.00 C ATOM 296 CG1 ILE A 20 37.450 -2.601 8.708 1.00 0.00 C ATOM 297 CG2 ILE A 20 38.423 -0.408 9.366 1.00 0.00 C ATOM 298 CD1 ILE A 20 36.997 -3.321 7.437 1.00 0.00 C ATOM 0 H ILE A 20 34.677 -2.059 8.090 1.00 0.00 H new ATOM 0 HA ILE A 20 36.031 -0.106 9.905 1.00 0.00 H new ATOM 0 HB ILE A 20 37.509 -0.850 7.454 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.475 -2.881 8.950 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.829 -2.906 9.551 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.408 -0.772 9.074 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.378 0.671 9.221 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.247 -0.641 10.416 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.067 -4.399 7.585 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.965 -3.052 7.215 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.636 -3.027 6.605 1.00 0.00 H new ATOM 310 N TYR A 21 35.085 0.027 6.732 1.00 0.00 N ATOM 311 CA TYR A 21 34.683 0.989 5.660 1.00 0.00 C ATOM 312 C TYR A 21 33.505 1.838 6.136 1.00 0.00 C ATOM 313 O TYR A 21 33.128 2.787 5.485 1.00 0.00 O ATOM 314 CB TYR A 21 34.307 0.228 4.382 1.00 0.00 C ATOM 315 CG TYR A 21 35.051 -1.088 4.340 1.00 0.00 C ATOM 316 CD1 TYR A 21 36.447 -1.096 4.233 1.00 0.00 C ATOM 317 CD2 TYR A 21 34.348 -2.297 4.411 1.00 0.00 C ATOM 318 CE1 TYR A 21 37.139 -2.310 4.195 1.00 0.00 C ATOM 319 CE2 TYR A 21 35.042 -3.512 4.372 1.00 0.00 C ATOM 320 CZ TYR A 21 36.437 -3.518 4.264 1.00 0.00 C ATOM 321 OH TYR A 21 37.121 -4.715 4.227 1.00 0.00 O ATOM 0 H TYR A 21 35.017 -0.958 6.476 1.00 0.00 H new ATOM 0 HA TYR A 21 35.524 1.646 5.440 1.00 0.00 H new ATOM 0 HB2 TYR A 21 33.232 0.051 4.355 1.00 0.00 H new ATOM 0 HB3 TYR A 21 34.554 0.826 3.504 1.00 0.00 H new ATOM 0 HD1 TYR A 21 36.990 -0.164 4.180 1.00 0.00 H new ATOM 0 HD2 TYR A 21 33.271 -2.292 4.496 1.00 0.00 H new ATOM 0 HE1 TYR A 21 38.216 -2.315 4.112 1.00 0.00 H new ATOM 0 HE2 TYR A 21 34.501 -4.445 4.425 1.00 0.00 H new ATOM 0 HH TYR A 21 36.484 -5.458 4.286 1.00 0.00 H new ATOM 331 N ALA A 22 32.975 1.532 7.296 1.00 0.00 N ATOM 332 CA ALA A 22 31.871 2.342 7.896 1.00 0.00 C ATOM 333 C ALA A 22 30.849 2.742 6.835 1.00 0.00 C ATOM 334 O ALA A 22 29.829 2.099 6.673 1.00 0.00 O ATOM 335 CB ALA A 22 32.456 3.604 8.539 1.00 0.00 C ATOM 0 H ALA A 22 33.269 0.737 7.863 1.00 0.00 H new ATOM 0 HA ALA A 22 31.369 1.736 8.650 1.00 0.00 H new ATOM 0 HB1 ALA A 22 31.652 4.195 8.977 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.164 3.321 9.318 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.969 4.195 7.780 1.00 0.00 H new ATOM 341 N LEU A 23 31.121 3.790 6.115 1.00 0.00 N ATOM 342 CA LEU A 23 30.186 4.256 5.059 1.00 0.00 C ATOM 343 C LEU A 23 30.884 5.330 4.236 1.00 0.00 C ATOM 344 O LEU A 23 30.888 5.294 3.025 1.00 0.00 O ATOM 345 CB LEU A 23 28.917 4.837 5.695 1.00 0.00 C ATOM 346 CG LEU A 23 27.745 3.880 5.457 1.00 0.00 C ATOM 347 CD1 LEU A 23 26.514 4.381 6.214 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.434 3.820 3.957 1.00 0.00 C ATOM 0 H LEU A 23 31.966 4.353 6.215 1.00 0.00 H new ATOM 0 HA LEU A 23 29.903 3.418 4.423 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.068 4.986 6.764 1.00 0.00 H new ATOM 0 HB3 LEU A 23 28.696 5.814 5.265 1.00 0.00 H new ATOM 0 HG LEU A 23 28.009 2.885 5.815 1.00 0.00 H new ATOM 0 HD11 LEU A 23 25.680 3.700 6.044 1.00 0.00 H new ATOM 0 HD12 LEU A 23 26.736 4.425 7.280 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.248 5.376 5.858 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.600 3.139 3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.169 4.815 3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 23 28.311 3.463 3.418 1.00 0.00 H new ATOM 360 N ARG A 24 31.547 6.244 4.883 1.00 0.00 N ATOM 361 CA ARG A 24 32.319 7.262 4.123 1.00 0.00 C ATOM 362 C ARG A 24 33.549 6.584 3.525 1.00 0.00 C ATOM 363 O ARG A 24 33.972 6.886 2.428 1.00 0.00 O ATOM 364 CB ARG A 24 32.747 8.406 5.056 1.00 0.00 C ATOM 365 CG ARG A 24 33.972 7.987 5.881 1.00 0.00 C ATOM 366 CD ARG A 24 34.356 9.105 6.858 1.00 0.00 C ATOM 367 NE ARG A 24 34.431 10.411 6.136 1.00 0.00 N ATOM 368 CZ ARG A 24 35.019 11.438 6.698 1.00 0.00 C ATOM 369 NH1 ARG A 24 35.610 11.303 7.854 1.00 0.00 N ATOM 370 NH2 ARG A 24 35.029 12.592 6.094 1.00 0.00 N ATOM 0 H ARG A 24 31.588 6.330 5.899 1.00 0.00 H new ATOM 0 HA ARG A 24 31.702 7.682 3.329 1.00 0.00 H new ATOM 0 HB2 ARG A 24 32.981 9.295 4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 24 31.925 8.670 5.721 1.00 0.00 H new ATOM 0 HG2 ARG A 24 33.754 7.072 6.431 1.00 0.00 H new ATOM 0 HG3 ARG A 24 34.809 7.769 5.218 1.00 0.00 H new ATOM 0 HD2 ARG A 24 33.621 9.166 7.661 1.00 0.00 H new ATOM 0 HD3 ARG A 24 35.317 8.880 7.321 1.00 0.00 H new ATOM 0 HE ARG A 24 34.024 10.503 5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 24 35.615 10.397 8.322 1.00 0.00 H new ATOM 0 HH12 ARG A 24 36.067 12.104 8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.579 12.695 5.184 1.00 0.00 H new ATOM 0 HH22 ARG A 24 35.487 13.392 6.531 1.00 0.00 H new ATOM 384 N SER A 25 34.135 5.676 4.250 1.00 0.00 N ATOM 385 CA SER A 25 35.346 4.989 3.743 1.00 0.00 C ATOM 386 C SER A 25 34.940 3.911 2.739 1.00 0.00 C ATOM 387 O SER A 25 35.782 3.298 2.107 1.00 0.00 O ATOM 388 CB SER A 25 36.087 4.355 4.914 1.00 0.00 C ATOM 389 OG SER A 25 35.254 4.412 6.068 1.00 0.00 O ATOM 0 H SER A 25 33.824 5.381 5.175 1.00 0.00 H new ATOM 0 HA SER A 25 35.998 5.708 3.247 1.00 0.00 H new ATOM 0 HB2 SER A 25 36.343 3.321 4.684 1.00 0.00 H new ATOM 0 HB3 SER A 25 37.023 4.882 5.098 1.00 0.00 H new ATOM 0 HG SER A 25 35.720 4.005 6.828 1.00 0.00 H new ATOM 395 N LYS A 26 33.660 3.730 2.514 1.00 0.00 N ATOM 396 CA LYS A 26 33.234 2.762 1.464 1.00 0.00 C ATOM 397 C LYS A 26 33.980 3.127 0.193 1.00 0.00 C ATOM 398 O LYS A 26 34.629 2.307 -0.421 1.00 0.00 O ATOM 399 CB LYS A 26 31.722 2.873 1.197 1.00 0.00 C ATOM 400 CG LYS A 26 31.011 1.564 1.562 1.00 0.00 C ATOM 401 CD LYS A 26 31.653 0.377 0.831 1.00 0.00 C ATOM 402 CE LYS A 26 31.736 -0.812 1.788 1.00 0.00 C ATOM 403 NZ LYS A 26 30.367 -1.347 2.024 1.00 0.00 N ATOM 0 H LYS A 26 32.904 4.205 3.007 1.00 0.00 H new ATOM 0 HA LYS A 26 33.451 1.744 1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.304 3.694 1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.549 3.106 0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.062 1.405 2.639 1.00 0.00 H new ATOM 0 HG3 LYS A 26 29.955 1.632 1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.064 0.113 -0.047 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.649 0.646 0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.375 -1.588 1.368 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.187 -0.504 2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.427 -2.216 2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.801 -0.639 2.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.915 -1.560 1.112 1.00 0.00 H new ATOM 417 N ASP A 27 33.934 4.386 -0.144 1.00 0.00 N ATOM 418 CA ASP A 27 34.683 4.902 -1.323 1.00 0.00 C ATOM 419 C ASP A 27 36.055 4.234 -1.390 1.00 0.00 C ATOM 420 O ASP A 27 36.366 3.520 -2.321 1.00 0.00 O ATOM 421 CB ASP A 27 34.860 6.412 -1.162 1.00 0.00 C ATOM 422 CG ASP A 27 35.516 6.998 -2.409 1.00 0.00 C ATOM 423 OD1 ASP A 27 35.027 6.739 -3.496 1.00 0.00 O ATOM 424 OD2 ASP A 27 36.491 7.712 -2.257 1.00 0.00 O ATOM 0 H ASP A 27 33.398 5.093 0.359 1.00 0.00 H new ATOM 0 HA ASP A 27 34.134 4.683 -2.239 1.00 0.00 H new ATOM 0 HB2 ASP A 27 33.892 6.884 -0.995 1.00 0.00 H new ATOM 0 HB3 ASP A 27 35.473 6.623 -0.286 1.00 0.00 H new ATOM 429 N LEU A 28 36.870 4.455 -0.398 1.00 0.00 N ATOM 430 CA LEU A 28 38.221 3.841 -0.382 1.00 0.00 C ATOM 431 C LEU A 28 38.093 2.321 -0.396 1.00 0.00 C ATOM 432 O LEU A 28 38.909 1.636 -0.961 1.00 0.00 O ATOM 433 CB LEU A 28 38.973 4.276 0.884 1.00 0.00 C ATOM 434 CG LEU A 28 39.439 5.733 0.754 1.00 0.00 C ATOM 435 CD1 LEU A 28 40.223 5.922 -0.546 1.00 0.00 C ATOM 436 CD2 LEU A 28 38.231 6.673 0.761 1.00 0.00 C ATOM 0 H LEU A 28 36.654 5.040 0.409 1.00 0.00 H new ATOM 0 HA LEU A 28 38.773 4.169 -1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.325 4.171 1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 28 39.832 3.625 1.046 1.00 0.00 H new ATOM 0 HG LEU A 28 40.085 5.968 1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.548 6.959 -0.627 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.095 5.267 -0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 28 39.585 5.674 -1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 28 38.572 7.704 0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 28 37.576 6.431 -0.076 1.00 0.00 H new ATOM 0 HD23 LEU A 28 37.683 6.555 1.696 1.00 0.00 H new ATOM 448 N ARG A 29 37.106 1.781 0.257 1.00 0.00 N ATOM 449 CA ARG A 29 36.981 0.294 0.309 1.00 0.00 C ATOM 450 C ARG A 29 37.018 -0.278 -1.106 1.00 0.00 C ATOM 451 O ARG A 29 37.908 -1.030 -1.456 1.00 0.00 O ATOM 452 CB ARG A 29 35.665 -0.095 0.984 1.00 0.00 C ATOM 453 CG ARG A 29 35.641 -1.608 1.247 1.00 0.00 C ATOM 454 CD ARG A 29 35.455 -2.370 -0.073 1.00 0.00 C ATOM 455 NE ARG A 29 34.757 -3.661 0.183 1.00 0.00 N ATOM 456 CZ ARG A 29 35.404 -4.675 0.699 1.00 0.00 C ATOM 457 NH1 ARG A 29 36.658 -4.549 1.044 1.00 0.00 N ATOM 458 NH2 ARG A 29 34.791 -5.814 0.867 1.00 0.00 N ATOM 0 H ARG A 29 36.382 2.298 0.756 1.00 0.00 H new ATOM 0 HA ARG A 29 37.813 -0.112 0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 29 35.553 0.448 1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 29 34.824 0.186 0.350 1.00 0.00 H new ATOM 0 HG2 ARG A 29 36.570 -1.916 1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 29 34.831 -1.853 1.934 1.00 0.00 H new ATOM 0 HD2 ARG A 29 34.878 -1.767 -0.773 1.00 0.00 H new ATOM 0 HD3 ARG A 29 36.424 -2.556 -0.536 1.00 0.00 H new ATOM 0 HE ARG A 29 33.767 -3.755 -0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 29 37.136 -3.658 0.912 1.00 0.00 H new ATOM 0 HH12 ARG A 29 37.159 -5.342 1.446 1.00 0.00 H new ATOM 0 HH21 ARG A 29 33.812 -5.911 0.597 1.00 0.00 H new ATOM 0 HH22 ARG A 29 35.290 -6.608 1.269 1.00 0.00 H new ATOM 472 N HIS A 30 36.044 0.030 -1.912 1.00 0.00 N ATOM 473 CA HIS A 30 36.029 -0.550 -3.282 1.00 0.00 C ATOM 474 C HIS A 30 37.071 0.163 -4.131 1.00 0.00 C ATOM 475 O HIS A 30 37.879 -0.473 -4.773 1.00 0.00 O ATOM 476 CB HIS A 30 34.643 -0.424 -3.925 1.00 0.00 C ATOM 477 CG HIS A 30 34.086 0.957 -3.718 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.101 1.911 -4.725 1.00 0.00 N ATOM 479 CD2 HIS A 30 33.474 1.555 -2.641 1.00 0.00 C ATOM 480 CE1 HIS A 30 33.513 3.020 -4.241 1.00 0.00 C ATOM 481 NE2 HIS A 30 33.115 2.854 -2.979 1.00 0.00 N ATOM 0 H HIS A 30 35.266 0.650 -1.687 1.00 0.00 H new ATOM 0 HA HIS A 30 36.265 -1.612 -3.218 1.00 0.00 H new ATOM 0 HB2 HIS A 30 34.710 -0.638 -4.992 1.00 0.00 H new ATOM 0 HB3 HIS A 30 33.968 -1.163 -3.493 1.00 0.00 H new ATOM 0 HD1 HIS A 30 34.487 1.793 -5.662 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.300 1.088 -1.683 1.00 0.00 H new ATOM 0 HE1 HIS A 30 33.380 3.932 -4.805 1.00 0.00 H new ATOM 490 N ALA A 31 37.141 1.469 -4.050 1.00 0.00 N ATOM 491 CA ALA A 31 38.234 2.193 -4.766 1.00 0.00 C ATOM 492 C ALA A 31 39.554 1.496 -4.445 1.00 0.00 C ATOM 493 O ALA A 31 40.387 1.291 -5.286 1.00 0.00 O ATOM 494 CB ALA A 31 38.297 3.648 -4.296 1.00 0.00 C ATOM 0 H ALA A 31 36.496 2.059 -3.525 1.00 0.00 H new ATOM 0 HA ALA A 31 38.047 2.183 -5.840 1.00 0.00 H new ATOM 0 HB1 ALA A 31 39.097 4.167 -4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 31 37.347 4.139 -4.505 1.00 0.00 H new ATOM 0 HB3 ALA A 31 38.492 3.676 -3.224 1.00 0.00 H new ATOM 500 N PHE A 32 39.693 1.013 -3.262 1.00 0.00 N ATOM 501 CA PHE A 32 40.889 0.196 -2.934 1.00 0.00 C ATOM 502 C PHE A 32 40.762 -1.143 -3.661 1.00 0.00 C ATOM 503 O PHE A 32 41.538 -1.467 -4.542 1.00 0.00 O ATOM 504 CB PHE A 32 40.898 -0.021 -1.427 1.00 0.00 C ATOM 505 CG PHE A 32 42.094 -0.830 -0.952 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.020 -1.373 -1.855 1.00 0.00 C ATOM 507 CD2 PHE A 32 42.268 -1.033 0.424 1.00 0.00 C ATOM 508 CE1 PHE A 32 44.110 -2.113 -1.381 1.00 0.00 C ATOM 509 CE2 PHE A 32 43.358 -1.772 0.895 1.00 0.00 C ATOM 510 CZ PHE A 32 44.278 -2.312 -0.008 1.00 0.00 C ATOM 0 H PHE A 32 39.032 1.144 -2.497 1.00 0.00 H new ATOM 0 HA PHE A 32 41.813 0.686 -3.241 1.00 0.00 H new ATOM 0 HB2 PHE A 32 40.899 0.947 -0.926 1.00 0.00 H new ATOM 0 HB3 PHE A 32 39.981 -0.532 -1.133 1.00 0.00 H new ATOM 0 HD1 PHE A 32 42.892 -1.220 -2.916 1.00 0.00 H new ATOM 0 HD2 PHE A 32 41.558 -0.617 1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 32 44.822 -2.531 -2.077 1.00 0.00 H new ATOM 0 HE2 PHE A 32 43.489 -1.925 1.956 1.00 0.00 H new ATOM 0 HZ PHE A 32 45.119 -2.883 0.356 1.00 0.00 H new ATOM 520 N ARG A 33 39.777 -1.914 -3.310 1.00 0.00 N ATOM 521 CA ARG A 33 39.574 -3.235 -3.970 1.00 0.00 C ATOM 522 C ARG A 33 39.119 -3.039 -5.416 1.00 0.00 C ATOM 523 O ARG A 33 38.252 -3.742 -5.904 1.00 0.00 O ATOM 524 CB ARG A 33 38.506 -4.009 -3.200 1.00 0.00 C ATOM 525 CG ARG A 33 38.818 -3.975 -1.702 1.00 0.00 C ATOM 526 CD ARG A 33 40.009 -4.893 -1.389 1.00 0.00 C ATOM 527 NE ARG A 33 40.757 -4.354 -0.217 1.00 0.00 N ATOM 528 CZ ARG A 33 41.735 -5.042 0.315 1.00 0.00 C ATOM 529 NH1 ARG A 33 42.055 -6.213 -0.174 1.00 0.00 N ATOM 530 NH2 ARG A 33 42.383 -4.555 1.337 1.00 0.00 N ATOM 0 H ARG A 33 39.095 -1.686 -2.587 1.00 0.00 H new ATOM 0 HA ARG A 33 40.513 -3.789 -3.971 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.524 -3.574 -3.386 1.00 0.00 H new ATOM 0 HB3 ARG A 33 38.469 -5.041 -3.550 1.00 0.00 H new ATOM 0 HG2 ARG A 33 39.045 -2.955 -1.393 1.00 0.00 H new ATOM 0 HG3 ARG A 33 37.944 -4.294 -1.133 1.00 0.00 H new ATOM 0 HD2 ARG A 33 39.658 -5.903 -1.177 1.00 0.00 H new ATOM 0 HD3 ARG A 33 40.668 -4.960 -2.255 1.00 0.00 H new ATOM 0 HE ARG A 33 40.505 -3.445 0.172 1.00 0.00 H new ATOM 0 HH11 ARG A 33 41.542 -6.590 -0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 33 42.817 -6.748 0.242 1.00 0.00 H new ATOM 0 HH21 ARG A 33 42.126 -3.644 1.716 1.00 0.00 H new ATOM 0 HH22 ARG A 33 43.146 -5.086 1.757 1.00 0.00 H new ATOM 544 N SER A 34 39.714 -2.111 -6.108 1.00 0.00 N ATOM 545 CA SER A 34 39.347 -1.870 -7.532 1.00 0.00 C ATOM 546 C SER A 34 40.292 -0.821 -8.124 1.00 0.00 C ATOM 547 O SER A 34 40.567 -0.817 -9.306 1.00 0.00 O ATOM 548 CB SER A 34 37.912 -1.349 -7.608 1.00 0.00 C ATOM 549 OG SER A 34 37.000 -2.413 -7.351 1.00 0.00 O ATOM 0 H SER A 34 40.447 -1.502 -5.745 1.00 0.00 H new ATOM 0 HA SER A 34 39.428 -2.802 -8.092 1.00 0.00 H new ATOM 0 HB2 SER A 34 37.766 -0.549 -6.882 1.00 0.00 H new ATOM 0 HB3 SER A 34 37.721 -0.924 -8.593 1.00 0.00 H new ATOM 0 HG SER A 34 37.488 -3.183 -6.992 1.00 0.00 H new ATOM 555 N MET A 35 40.772 0.075 -7.306 1.00 0.00 N ATOM 556 CA MET A 35 41.689 1.147 -7.796 1.00 0.00 C ATOM 557 C MET A 35 43.009 1.075 -7.033 1.00 0.00 C ATOM 558 O MET A 35 44.063 0.964 -7.620 1.00 0.00 O ATOM 559 CB MET A 35 41.065 2.530 -7.563 1.00 0.00 C ATOM 560 CG MET A 35 39.705 2.611 -8.258 1.00 0.00 C ATOM 561 SD MET A 35 39.770 3.863 -9.565 1.00 0.00 S ATOM 562 CE MET A 35 41.018 3.062 -10.604 1.00 0.00 C ATOM 0 H MET A 35 40.566 0.112 -6.308 1.00 0.00 H new ATOM 0 HA MET A 35 41.859 0.999 -8.863 1.00 0.00 H new ATOM 0 HB2 MET A 35 40.948 2.711 -6.494 1.00 0.00 H new ATOM 0 HB3 MET A 35 41.726 3.306 -7.947 1.00 0.00 H new ATOM 0 HG2 MET A 35 39.442 1.641 -8.681 1.00 0.00 H new ATOM 0 HG3 MET A 35 38.929 2.864 -7.535 1.00 0.00 H new ATOM 0 HE1 MET A 35 40.972 3.475 -11.612 1.00 0.00 H new ATOM 0 HE2 MET A 35 42.008 3.238 -10.184 1.00 0.00 H new ATOM 0 HE3 MET A 35 40.825 1.990 -10.643 1.00 0.00 H new ATOM 572 N PHE A 36 42.974 1.217 -5.733 1.00 0.00 N ATOM 573 CA PHE A 36 44.256 1.238 -4.969 1.00 0.00 C ATOM 574 C PHE A 36 44.920 -0.134 -5.042 1.00 0.00 C ATOM 575 O PHE A 36 44.438 -1.094 -4.477 1.00 0.00 O ATOM 576 CB PHE A 36 44.017 1.587 -3.498 1.00 0.00 C ATOM 577 CG PHE A 36 45.261 2.236 -2.933 1.00 0.00 C ATOM 578 CD1 PHE A 36 45.708 3.461 -3.447 1.00 0.00 C ATOM 579 CD2 PHE A 36 45.971 1.612 -1.900 1.00 0.00 C ATOM 580 CE1 PHE A 36 46.862 4.058 -2.929 1.00 0.00 C ATOM 581 CE2 PHE A 36 47.124 2.212 -1.382 1.00 0.00 C ATOM 582 CZ PHE A 36 47.570 3.434 -1.897 1.00 0.00 C ATOM 0 H PHE A 36 42.126 1.318 -5.175 1.00 0.00 H new ATOM 0 HA PHE A 36 44.899 1.998 -5.414 1.00 0.00 H new ATOM 0 HB2 PHE A 36 43.166 2.262 -3.405 1.00 0.00 H new ATOM 0 HB3 PHE A 36 43.773 0.687 -2.933 1.00 0.00 H new ATOM 0 HD1 PHE A 36 45.161 3.944 -4.243 1.00 0.00 H new ATOM 0 HD2 PHE A 36 45.629 0.668 -1.503 1.00 0.00 H new ATOM 0 HE1 PHE A 36 47.206 5.001 -3.326 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.670 1.731 -0.584 1.00 0.00 H new ATOM 0 HZ PHE A 36 48.461 3.895 -1.498 1.00 0.00 H new ATOM 592 N PRO A 37 46.086 -0.201 -5.615 1.00 0.00 N ATOM 593 CA PRO A 37 46.904 -1.435 -5.623 1.00 0.00 C ATOM 594 C PRO A 37 47.801 -1.470 -4.401 1.00 0.00 C ATOM 595 O PRO A 37 48.402 -2.478 -4.086 1.00 0.00 O ATOM 596 CB PRO A 37 47.756 -1.252 -6.861 1.00 0.00 C ATOM 597 CG PRO A 37 48.052 0.206 -6.847 1.00 0.00 C ATOM 598 CD PRO A 37 46.780 0.887 -6.330 1.00 0.00 C ATOM 0 HA PRO A 37 46.312 -2.350 -5.617 1.00 0.00 H new ATOM 0 HB2 PRO A 37 48.666 -1.850 -6.817 1.00 0.00 H new ATOM 0 HB3 PRO A 37 47.224 -1.548 -7.765 1.00 0.00 H new ATOM 0 HG2 PRO A 37 48.903 0.426 -6.202 1.00 0.00 H new ATOM 0 HG3 PRO A 37 48.308 0.562 -7.845 1.00 0.00 H new ATOM 0 HD2 PRO A 37 47.010 1.722 -5.668 1.00 0.00 H new ATOM 0 HD3 PRO A 37 46.175 1.284 -7.145 1.00 0.00 H new ATOM 606 N SER A 38 48.007 -0.322 -3.796 1.00 0.00 N ATOM 607 CA SER A 38 48.995 -0.246 -2.697 1.00 0.00 C ATOM 608 C SER A 38 50.357 -0.560 -3.316 1.00 0.00 C ATOM 609 O SER A 38 51.034 -1.505 -2.953 1.00 0.00 O ATOM 610 CB SER A 38 48.590 -1.268 -1.645 1.00 0.00 C ATOM 611 OG SER A 38 48.379 -0.615 -0.396 1.00 0.00 O ATOM 0 H SER A 38 47.533 0.553 -4.021 1.00 0.00 H new ATOM 0 HA SER A 38 49.040 0.731 -2.217 1.00 0.00 H new ATOM 0 HB2 SER A 38 47.681 -1.783 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 38 49.366 -2.026 -1.543 1.00 0.00 H new ATOM 0 HG SER A 38 48.117 -1.276 0.278 1.00 0.00 H new