USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 Single : A 1 THR N :NH3+ -102:sc= 0.479 (180deg=0.0337) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.176 USER MOD Single : A 7 SER OG : rot 94:sc= 0.976 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -113:sc= 0.943 USER MOD Single : A 17 ASN : amide:sc= -14.6! C(o=-15!,f=-14!) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.158 USER MOD Single : A 25 SER OG : rot 180:sc= -0.606 USER MOD Single : A 26 LYS NZ :NH3+ 147:sc= 0.598 (180deg=-0.0486) USER MOD Single : A 30 HIS : no HD1:sc= -8.02! C(o=-8!,f=-12!) USER MOD Single : A 34 SER OG : rot 24:sc= 0.797 USER MOD Single : A 35 MET CE :methyl -124:sc= -0.025 (180deg=-0.271) USER MOD Single : A 38 SER OG : rot 140:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 19.575 9.991 -5.995 1.00 0.00 N ATOM 2 CA THR A 1 18.541 9.037 -5.521 1.00 0.00 C ATOM 3 C THR A 1 19.000 8.404 -4.199 1.00 0.00 C ATOM 4 O THR A 1 19.546 7.314 -4.171 1.00 0.00 O ATOM 5 CB THR A 1 18.336 7.954 -6.591 1.00 0.00 C ATOM 6 OG1 THR A 1 18.754 8.462 -7.857 1.00 0.00 O ATOM 7 CG2 THR A 1 16.854 7.568 -6.663 1.00 0.00 C ATOM 0 H1 THR A 1 19.274 10.963 -5.782 1.00 0.00 H new ATOM 0 H2 THR A 1 20.476 9.794 -5.514 1.00 0.00 H new ATOM 0 H3 THR A 1 19.701 9.885 -7.022 1.00 0.00 H new ATOM 0 HA THR A 1 17.598 9.556 -5.351 1.00 0.00 H new ATOM 0 HB THR A 1 18.924 7.073 -6.332 1.00 0.00 H new ATOM 0 HG1 THR A 1 18.627 7.774 -8.544 1.00 0.00 H new ATOM 0 HG21 THR A 1 16.715 6.800 -7.423 1.00 0.00 H new ATOM 0 HG22 THR A 1 16.531 7.184 -5.696 1.00 0.00 H new ATOM 0 HG23 THR A 1 16.262 8.446 -6.921 1.00 0.00 H new ATOM 17 N VAL A 2 18.757 9.067 -3.097 1.00 0.00 N ATOM 18 CA VAL A 2 19.152 8.502 -1.774 1.00 0.00 C ATOM 19 C VAL A 2 18.615 7.079 -1.669 1.00 0.00 C ATOM 20 O VAL A 2 19.232 6.211 -1.084 1.00 0.00 O ATOM 21 CB VAL A 2 18.568 9.354 -0.639 1.00 0.00 C ATOM 22 CG1 VAL A 2 19.503 9.303 0.573 1.00 0.00 C ATOM 23 CG2 VAL A 2 18.425 10.808 -1.097 1.00 0.00 C ATOM 0 H VAL A 2 18.300 9.978 -3.058 1.00 0.00 H new ATOM 0 HA VAL A 2 20.239 8.501 -1.689 1.00 0.00 H new ATOM 0 HB VAL A 2 17.588 8.960 -0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 2 19.088 9.908 1.379 1.00 0.00 H new ATOM 0 HG12 VAL A 2 19.606 8.272 0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 2 20.482 9.693 0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 2 18.010 11.406 -0.286 1.00 0.00 H new ATOM 0 HG22 VAL A 2 19.404 11.200 -1.373 1.00 0.00 H new ATOM 0 HG23 VAL A 2 17.759 10.854 -1.959 1.00 0.00 H new ATOM 33 N PHE A 3 17.495 6.823 -2.284 1.00 0.00 N ATOM 34 CA PHE A 3 16.939 5.443 -2.288 1.00 0.00 C ATOM 35 C PHE A 3 18.042 4.472 -2.716 1.00 0.00 C ATOM 36 O PHE A 3 18.220 3.417 -2.134 1.00 0.00 O ATOM 37 CB PHE A 3 15.760 5.382 -3.273 1.00 0.00 C ATOM 38 CG PHE A 3 15.538 3.962 -3.739 1.00 0.00 C ATOM 39 CD1 PHE A 3 16.364 3.418 -4.728 1.00 0.00 C ATOM 40 CD2 PHE A 3 14.504 3.195 -3.188 1.00 0.00 C ATOM 41 CE1 PHE A 3 16.161 2.106 -5.165 1.00 0.00 C ATOM 42 CE2 PHE A 3 14.299 1.882 -3.626 1.00 0.00 C ATOM 43 CZ PHE A 3 15.129 1.337 -4.614 1.00 0.00 C ATOM 0 H PHE A 3 16.938 7.514 -2.787 1.00 0.00 H new ATOM 0 HA PHE A 3 16.584 5.169 -1.295 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.857 5.760 -2.794 1.00 0.00 H new ATOM 0 HB3 PHE A 3 15.959 6.026 -4.130 1.00 0.00 H new ATOM 0 HD1 PHE A 3 17.159 4.012 -5.154 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.865 3.616 -2.426 1.00 0.00 H new ATOM 0 HE1 PHE A 3 16.800 1.686 -5.927 1.00 0.00 H new ATOM 0 HE2 PHE A 3 13.502 1.289 -3.203 1.00 0.00 H new ATOM 0 HZ PHE A 3 14.973 0.323 -4.951 1.00 0.00 H new ATOM 53 N ALA A 4 18.835 4.854 -3.682 1.00 0.00 N ATOM 54 CA ALA A 4 19.977 3.992 -4.083 1.00 0.00 C ATOM 55 C ALA A 4 20.932 3.894 -2.899 1.00 0.00 C ATOM 56 O ALA A 4 21.370 2.825 -2.532 1.00 0.00 O ATOM 57 CB ALA A 4 20.701 4.609 -5.283 1.00 0.00 C ATOM 0 H ALA A 4 18.739 5.723 -4.207 1.00 0.00 H new ATOM 0 HA ALA A 4 19.620 3.002 -4.366 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.537 3.971 -5.571 1.00 0.00 H new ATOM 0 HB2 ALA A 4 20.008 4.698 -6.119 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.074 5.597 -5.014 1.00 0.00 H new ATOM 63 N PHE A 5 21.177 4.994 -2.241 1.00 0.00 N ATOM 64 CA PHE A 5 22.015 4.951 -1.012 1.00 0.00 C ATOM 65 C PHE A 5 21.375 3.990 -0.017 1.00 0.00 C ATOM 66 O PHE A 5 21.912 2.951 0.275 1.00 0.00 O ATOM 67 CB PHE A 5 22.102 6.347 -0.386 1.00 0.00 C ATOM 68 CG PHE A 5 23.190 6.363 0.665 1.00 0.00 C ATOM 69 CD1 PHE A 5 24.526 6.160 0.296 1.00 0.00 C ATOM 70 CD2 PHE A 5 22.860 6.579 2.009 1.00 0.00 C ATOM 71 CE1 PHE A 5 25.531 6.174 1.269 1.00 0.00 C ATOM 72 CE2 PHE A 5 23.867 6.593 2.982 1.00 0.00 C ATOM 73 CZ PHE A 5 25.202 6.390 2.613 1.00 0.00 C ATOM 0 H PHE A 5 20.833 5.918 -2.502 1.00 0.00 H new ATOM 0 HA PHE A 5 23.020 4.615 -1.267 1.00 0.00 H new ATOM 0 HB2 PHE A 5 22.314 7.089 -1.155 1.00 0.00 H new ATOM 0 HB3 PHE A 5 21.145 6.616 0.062 1.00 0.00 H new ATOM 0 HD1 PHE A 5 24.780 5.993 -0.740 1.00 0.00 H new ATOM 0 HD2 PHE A 5 21.830 6.735 2.295 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.561 6.018 0.984 1.00 0.00 H new ATOM 0 HE2 PHE A 5 23.613 6.761 4.018 1.00 0.00 H new ATOM 0 HZ PHE A 5 25.978 6.400 3.364 1.00 0.00 H new ATOM 83 N ALA A 6 20.224 4.326 0.494 1.00 0.00 N ATOM 84 CA ALA A 6 19.541 3.427 1.471 1.00 0.00 C ATOM 85 C ALA A 6 19.624 1.975 0.991 1.00 0.00 C ATOM 86 O ALA A 6 19.781 1.059 1.778 1.00 0.00 O ATOM 87 CB ALA A 6 18.075 3.839 1.597 1.00 0.00 C ATOM 0 H ALA A 6 19.723 5.188 0.277 1.00 0.00 H new ATOM 0 HA ALA A 6 20.032 3.511 2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 6 17.573 3.185 2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 6 18.015 4.870 1.947 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.589 3.757 0.625 1.00 0.00 H new ATOM 93 N SER A 7 19.550 1.764 -0.291 1.00 0.00 N ATOM 94 CA SER A 7 19.657 0.380 -0.829 1.00 0.00 C ATOM 95 C SER A 7 21.085 -0.119 -0.646 1.00 0.00 C ATOM 96 O SER A 7 21.341 -1.062 0.085 1.00 0.00 O ATOM 97 CB SER A 7 19.313 0.393 -2.313 1.00 0.00 C ATOM 98 OG SER A 7 18.057 1.036 -2.490 1.00 0.00 O ATOM 0 H SER A 7 19.420 2.492 -0.993 1.00 0.00 H new ATOM 0 HA SER A 7 18.968 -0.278 -0.298 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.087 0.917 -2.875 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.273 -0.625 -2.699 1.00 0.00 H new ATOM 0 HG SER A 7 18.200 1.985 -2.687 1.00 0.00 H new ATOM 104 N MET A 8 22.023 0.522 -1.284 1.00 0.00 N ATOM 105 CA MET A 8 23.439 0.113 -1.129 1.00 0.00 C ATOM 106 C MET A 8 23.757 0.060 0.358 1.00 0.00 C ATOM 107 O MET A 8 24.213 -0.937 0.866 1.00 0.00 O ATOM 108 CB MET A 8 24.346 1.138 -1.818 1.00 0.00 C ATOM 109 CG MET A 8 24.529 0.756 -3.288 1.00 0.00 C ATOM 110 SD MET A 8 23.605 1.912 -4.331 1.00 0.00 S ATOM 111 CE MET A 8 23.960 1.127 -5.923 1.00 0.00 C ATOM 0 H MET A 8 21.866 1.314 -1.907 1.00 0.00 H new ATOM 0 HA MET A 8 23.605 -0.864 -1.583 1.00 0.00 H new ATOM 0 HB2 MET A 8 23.909 2.134 -1.742 1.00 0.00 H new ATOM 0 HB3 MET A 8 25.314 1.176 -1.318 1.00 0.00 H new ATOM 0 HG2 MET A 8 25.586 0.777 -3.551 1.00 0.00 H new ATOM 0 HG3 MET A 8 24.179 -0.262 -3.457 1.00 0.00 H new ATOM 0 HE1 MET A 8 23.476 1.689 -6.722 1.00 0.00 H new ATOM 0 HE2 MET A 8 25.037 1.113 -6.090 1.00 0.00 H new ATOM 0 HE3 MET A 8 23.581 0.105 -5.917 1.00 0.00 H new ATOM 121 N LEU A 9 23.463 1.118 1.056 1.00 0.00 N ATOM 122 CA LEU A 9 23.679 1.153 2.526 1.00 0.00 C ATOM 123 C LEU A 9 23.349 -0.214 3.117 1.00 0.00 C ATOM 124 O LEU A 9 24.178 -0.845 3.732 1.00 0.00 O ATOM 125 CB LEU A 9 22.763 2.217 3.145 1.00 0.00 C ATOM 126 CG LEU A 9 23.529 3.000 4.219 1.00 0.00 C ATOM 127 CD1 LEU A 9 22.626 4.081 4.810 1.00 0.00 C ATOM 128 CD2 LEU A 9 23.974 2.049 5.336 1.00 0.00 C ATOM 0 H LEU A 9 23.075 1.975 0.662 1.00 0.00 H new ATOM 0 HA LEU A 9 24.719 1.398 2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 9 22.405 2.897 2.372 1.00 0.00 H new ATOM 0 HB3 LEU A 9 21.885 1.743 3.584 1.00 0.00 H new ATOM 0 HG LEU A 9 24.405 3.463 3.764 1.00 0.00 H new ATOM 0 HD11 LEU A 9 23.173 4.635 5.573 1.00 0.00 H new ATOM 0 HD12 LEU A 9 22.311 4.764 4.021 1.00 0.00 H new ATOM 0 HD13 LEU A 9 21.748 3.616 5.259 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.518 2.610 6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.098 1.582 5.787 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.623 1.278 4.920 1.00 0.00 H new ATOM 140 N CYS A 10 22.159 -0.699 2.892 1.00 0.00 N ATOM 141 CA CYS A 10 21.803 -2.054 3.403 1.00 0.00 C ATOM 142 C CYS A 10 22.680 -3.099 2.718 1.00 0.00 C ATOM 143 O CYS A 10 23.245 -3.969 3.352 1.00 0.00 O ATOM 144 CB CYS A 10 20.333 -2.353 3.097 1.00 0.00 C ATOM 145 SG CYS A 10 19.998 -4.103 3.416 1.00 0.00 S ATOM 0 H CYS A 10 21.420 -0.219 2.379 1.00 0.00 H new ATOM 0 HA CYS A 10 21.963 -2.085 4.481 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.687 -1.729 3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.110 -2.112 2.058 1.00 0.00 H new ATOM 0 HG CYS A 10 18.750 -4.360 3.159 1.00 0.00 H new ATOM 151 N LEU A 11 22.753 -3.051 1.420 1.00 0.00 N ATOM 152 CA LEU A 11 23.539 -4.073 0.676 1.00 0.00 C ATOM 153 C LEU A 11 25.026 -3.946 1.030 1.00 0.00 C ATOM 154 O LEU A 11 25.610 -4.829 1.630 1.00 0.00 O ATOM 155 CB LEU A 11 23.335 -3.856 -0.832 1.00 0.00 C ATOM 156 CG LEU A 11 22.610 -5.064 -1.438 1.00 0.00 C ATOM 157 CD1 LEU A 11 21.161 -5.095 -0.944 1.00 0.00 C ATOM 158 CD2 LEU A 11 22.618 -4.953 -2.965 1.00 0.00 C ATOM 0 H LEU A 11 22.301 -2.345 0.839 1.00 0.00 H new ATOM 0 HA LEU A 11 23.200 -5.072 0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.755 -2.949 -1.003 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.298 -3.715 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 11 23.120 -5.978 -1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.648 -5.954 -1.376 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.149 -5.174 0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 11 20.654 -4.179 -1.247 1.00 0.00 H new ATOM 0 HD21 LEU A 11 22.103 -5.812 -3.395 1.00 0.00 H new ATOM 0 HD22 LEU A 11 22.110 -4.037 -3.266 1.00 0.00 H new ATOM 0 HD23 LEU A 11 23.647 -4.931 -3.323 1.00 0.00 H new ATOM 170 N LEU A 12 25.647 -2.869 0.638 1.00 0.00 N ATOM 171 CA LEU A 12 27.104 -2.685 0.909 1.00 0.00 C ATOM 172 C LEU A 12 27.417 -3.012 2.359 1.00 0.00 C ATOM 173 O LEU A 12 28.536 -3.369 2.696 1.00 0.00 O ATOM 174 CB LEU A 12 27.503 -1.230 0.638 1.00 0.00 C ATOM 175 CG LEU A 12 26.949 -0.290 1.723 1.00 0.00 C ATOM 176 CD1 LEU A 12 27.906 -0.230 2.914 1.00 0.00 C ATOM 177 CD2 LEU A 12 26.800 1.120 1.145 1.00 0.00 C ATOM 0 H LEU A 12 25.204 -2.099 0.136 1.00 0.00 H new ATOM 0 HA LEU A 12 27.663 -3.355 0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 12 28.589 -1.149 0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.128 -0.923 -0.339 1.00 0.00 H new ATOM 0 HG LEU A 12 25.982 -0.670 2.053 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.501 0.439 3.673 1.00 0.00 H new ATOM 0 HD12 LEU A 12 28.025 -1.228 3.336 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.876 0.142 2.583 1.00 0.00 H new ATOM 0 HD21 LEU A 12 26.408 1.788 1.912 1.00 0.00 H new ATOM 0 HD22 LEU A 12 27.773 1.481 0.812 1.00 0.00 H new ATOM 0 HD23 LEU A 12 26.113 1.096 0.299 1.00 0.00 H new ATOM 189 N ASN A 13 26.497 -2.737 3.229 1.00 0.00 N ATOM 190 CA ASN A 13 26.780 -2.859 4.677 1.00 0.00 C ATOM 191 C ASN A 13 26.504 -4.268 5.130 1.00 0.00 C ATOM 192 O ASN A 13 27.280 -4.875 5.837 1.00 0.00 O ATOM 193 CB ASN A 13 25.849 -1.922 5.438 1.00 0.00 C ATOM 194 CG ASN A 13 26.078 -2.054 6.942 1.00 0.00 C ATOM 195 OD1 ASN A 13 25.449 -2.863 7.594 1.00 0.00 O ATOM 196 ND2 ASN A 13 26.947 -1.282 7.526 1.00 0.00 N ATOM 0 H ASN A 13 25.552 -2.430 2.997 1.00 0.00 H new ATOM 0 HA ASN A 13 27.823 -2.606 4.866 1.00 0.00 H new ATOM 0 HB2 ASN A 13 26.023 -0.892 5.126 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.812 -2.156 5.199 1.00 0.00 H new ATOM 0 HD21 ASN A 13 27.100 -1.356 8.532 1.00 0.00 H new ATOM 0 HD22 ASN A 13 27.475 -0.603 6.978 1.00 0.00 H new ATOM 203 N SER A 14 25.364 -4.760 4.787 1.00 0.00 N ATOM 204 CA SER A 14 24.972 -6.100 5.266 1.00 0.00 C ATOM 205 C SER A 14 25.843 -7.137 4.562 1.00 0.00 C ATOM 206 O SER A 14 26.020 -8.248 5.026 1.00 0.00 O ATOM 207 CB SER A 14 23.497 -6.319 4.948 1.00 0.00 C ATOM 208 OG SER A 14 23.055 -7.537 5.542 1.00 0.00 O ATOM 0 H SER A 14 24.680 -4.292 4.192 1.00 0.00 H new ATOM 0 HA SER A 14 25.114 -6.192 6.343 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.906 -5.484 5.324 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.349 -6.354 3.869 1.00 0.00 H new ATOM 0 HG SER A 14 22.107 -7.675 5.338 1.00 0.00 H new ATOM 214 N THR A 15 26.417 -6.762 3.458 1.00 0.00 N ATOM 215 CA THR A 15 27.310 -7.691 2.727 1.00 0.00 C ATOM 216 C THR A 15 28.678 -7.719 3.403 1.00 0.00 C ATOM 217 O THR A 15 29.063 -8.695 4.019 1.00 0.00 O ATOM 218 CB THR A 15 27.464 -7.193 1.292 1.00 0.00 C ATOM 219 OG1 THR A 15 27.781 -5.802 1.306 1.00 0.00 O ATOM 220 CG2 THR A 15 26.156 -7.412 0.541 1.00 0.00 C ATOM 0 H THR A 15 26.304 -5.844 3.028 1.00 0.00 H new ATOM 0 HA THR A 15 26.886 -8.695 2.731 1.00 0.00 H new ATOM 0 HB THR A 15 28.264 -7.742 0.796 1.00 0.00 H new ATOM 0 HG1 THR A 15 27.033 -5.292 0.930 1.00 0.00 H new ATOM 0 HG21 THR A 15 26.261 -7.058 -0.484 1.00 0.00 H new ATOM 0 HG22 THR A 15 25.914 -8.475 0.535 1.00 0.00 H new ATOM 0 HG23 THR A 15 25.356 -6.860 1.035 1.00 0.00 H new ATOM 228 N VAL A 16 29.447 -6.685 3.213 1.00 0.00 N ATOM 229 CA VAL A 16 30.838 -6.669 3.744 1.00 0.00 C ATOM 230 C VAL A 16 31.195 -5.266 4.210 1.00 0.00 C ATOM 231 O VAL A 16 31.915 -4.544 3.541 1.00 0.00 O ATOM 232 CB VAL A 16 31.800 -7.059 2.627 1.00 0.00 C ATOM 233 CG1 VAL A 16 33.066 -7.674 3.219 1.00 0.00 C ATOM 234 CG2 VAL A 16 31.141 -8.073 1.688 1.00 0.00 C ATOM 0 H VAL A 16 29.169 -5.843 2.708 1.00 0.00 H new ATOM 0 HA VAL A 16 30.911 -7.368 4.578 1.00 0.00 H new ATOM 0 HB VAL A 16 32.057 -6.161 2.065 1.00 0.00 H new ATOM 0 HG11 VAL A 16 33.747 -7.950 2.414 1.00 0.00 H new ATOM 0 HG12 VAL A 16 33.551 -6.949 3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 16 32.805 -8.563 3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 16 31.839 -8.342 0.896 1.00 0.00 H new ATOM 0 HG22 VAL A 16 30.868 -8.966 2.250 1.00 0.00 H new ATOM 0 HG23 VAL A 16 30.245 -7.634 1.249 1.00 0.00 H new ATOM 244 N ASN A 17 30.727 -4.867 5.345 1.00 0.00 N ATOM 245 CA ASN A 17 31.096 -3.510 5.825 1.00 0.00 C ATOM 246 C ASN A 17 31.447 -3.495 7.308 1.00 0.00 C ATOM 247 O ASN A 17 32.350 -2.786 7.702 1.00 0.00 O ATOM 248 CB ASN A 17 29.963 -2.533 5.565 1.00 0.00 C ATOM 249 CG ASN A 17 30.526 -1.120 5.600 1.00 0.00 C ATOM 250 OD1 ASN A 17 29.838 -0.171 5.300 1.00 0.00 O ATOM 251 ND2 ASN A 17 31.761 -0.941 5.961 1.00 0.00 N ATOM 0 H ASN A 17 30.115 -5.406 5.957 1.00 0.00 H new ATOM 0 HA ASN A 17 31.984 -3.208 5.269 1.00 0.00 H new ATOM 0 HB2 ASN A 17 29.504 -2.734 4.597 1.00 0.00 H new ATOM 0 HB3 ASN A 17 29.183 -2.649 6.318 1.00 0.00 H new ATOM 0 HD21 ASN A 17 32.152 0.001 5.992 1.00 0.00 H new ATOM 0 HD22 ASN A 17 32.340 -1.742 6.214 1.00 0.00 H new ATOM 258 N PRO A 18 30.754 -4.227 8.136 1.00 0.00 N ATOM 259 CA PRO A 18 31.035 -4.215 9.593 1.00 0.00 C ATOM 260 C PRO A 18 32.395 -4.824 9.876 1.00 0.00 C ATOM 261 O PRO A 18 32.548 -5.668 10.740 1.00 0.00 O ATOM 262 CB PRO A 18 29.935 -5.067 10.225 1.00 0.00 C ATOM 263 CG PRO A 18 28.985 -5.441 9.132 1.00 0.00 C ATOM 264 CD PRO A 18 29.659 -5.139 7.795 1.00 0.00 C ATOM 0 HA PRO A 18 31.048 -3.201 9.993 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.357 -5.958 10.690 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.420 -4.512 11.009 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.726 -6.498 9.198 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.056 -4.879 9.226 1.00 0.00 H new ATOM 0 HD2 PRO A 18 30.032 -6.048 7.324 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.963 -4.679 7.094 1.00 0.00 H new ATOM 272 N ILE A 19 33.365 -4.477 9.090 1.00 0.00 N ATOM 273 CA ILE A 19 34.677 -5.120 9.242 1.00 0.00 C ATOM 274 C ILE A 19 35.794 -4.111 8.972 1.00 0.00 C ATOM 275 O ILE A 19 36.555 -3.769 9.857 1.00 0.00 O ATOM 276 CB ILE A 19 34.795 -6.301 8.273 1.00 0.00 C ATOM 277 CG1 ILE A 19 33.837 -6.121 7.077 1.00 0.00 C ATOM 278 CG2 ILE A 19 34.474 -7.609 9.005 1.00 0.00 C ATOM 279 CD1 ILE A 19 32.562 -6.943 7.287 1.00 0.00 C ATOM 0 H ILE A 19 33.301 -3.776 8.351 1.00 0.00 H new ATOM 0 HA ILE A 19 34.773 -5.486 10.264 1.00 0.00 H new ATOM 0 HB ILE A 19 35.817 -6.339 7.896 1.00 0.00 H new ATOM 0 HG12 ILE A 19 33.583 -5.067 6.961 1.00 0.00 H new ATOM 0 HG13 ILE A 19 34.331 -6.433 6.157 1.00 0.00 H new ATOM 0 HG21 ILE A 19 34.560 -8.445 8.311 1.00 0.00 H new ATOM 0 HG22 ILE A 19 35.176 -7.747 9.828 1.00 0.00 H new ATOM 0 HG23 ILE A 19 33.458 -7.566 9.398 1.00 0.00 H new ATOM 0 HD11 ILE A 19 31.896 -6.806 6.435 1.00 0.00 H new ATOM 0 HD12 ILE A 19 32.820 -7.998 7.379 1.00 0.00 H new ATOM 0 HD13 ILE A 19 32.061 -6.611 8.196 1.00 0.00 H new ATOM 291 N ILE A 20 35.959 -3.702 7.742 1.00 0.00 N ATOM 292 CA ILE A 20 37.100 -2.794 7.413 1.00 0.00 C ATOM 293 C ILE A 20 36.574 -1.481 6.827 1.00 0.00 C ATOM 294 O ILE A 20 36.768 -0.417 7.381 1.00 0.00 O ATOM 295 CB ILE A 20 38.018 -3.477 6.388 1.00 0.00 C ATOM 296 CG1 ILE A 20 38.282 -4.928 6.810 1.00 0.00 C ATOM 297 CG2 ILE A 20 39.351 -2.732 6.308 1.00 0.00 C ATOM 298 CD1 ILE A 20 37.559 -5.882 5.860 1.00 0.00 C ATOM 0 H ILE A 20 35.360 -3.954 6.956 1.00 0.00 H new ATOM 0 HA ILE A 20 37.659 -2.581 8.324 1.00 0.00 H new ATOM 0 HB ILE A 20 37.530 -3.462 5.414 1.00 0.00 H new ATOM 0 HG12 ILE A 20 39.353 -5.131 6.799 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.938 -5.088 7.832 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.998 -3.221 5.580 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.174 -1.701 6.002 1.00 0.00 H new ATOM 0 HG23 ILE A 20 39.833 -2.742 7.286 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.749 -6.911 6.164 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.487 -5.686 5.894 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.924 -5.730 4.844 1.00 0.00 H new ATOM 310 N TYR A 21 35.983 -1.542 5.671 1.00 0.00 N ATOM 311 CA TYR A 21 35.522 -0.295 4.986 1.00 0.00 C ATOM 312 C TYR A 21 34.286 0.257 5.708 1.00 0.00 C ATOM 313 O TYR A 21 33.298 0.599 5.092 1.00 0.00 O ATOM 314 CB TYR A 21 35.192 -0.615 3.515 1.00 0.00 C ATOM 315 CG TYR A 21 35.743 -1.982 3.165 1.00 0.00 C ATOM 316 CD1 TYR A 21 37.097 -2.128 2.833 1.00 0.00 C ATOM 317 CD2 TYR A 21 34.903 -3.104 3.178 1.00 0.00 C ATOM 318 CE1 TYR A 21 37.607 -3.390 2.514 1.00 0.00 C ATOM 319 CE2 TYR A 21 35.416 -4.365 2.859 1.00 0.00 C ATOM 320 CZ TYR A 21 36.767 -4.506 2.527 1.00 0.00 C ATOM 321 OH TYR A 21 37.268 -5.748 2.207 1.00 0.00 O ATOM 0 H TYR A 21 35.795 -2.406 5.163 1.00 0.00 H new ATOM 0 HA TYR A 21 36.309 0.459 5.015 1.00 0.00 H new ATOM 0 HB2 TYR A 21 34.113 -0.594 3.359 1.00 0.00 H new ATOM 0 HB3 TYR A 21 35.623 0.142 2.860 1.00 0.00 H new ATOM 0 HD1 TYR A 21 37.747 -1.265 2.824 1.00 0.00 H new ATOM 0 HD2 TYR A 21 33.860 -2.995 3.434 1.00 0.00 H new ATOM 0 HE1 TYR A 21 38.650 -3.502 2.258 1.00 0.00 H new ATOM 0 HE2 TYR A 21 34.769 -5.230 2.869 1.00 0.00 H new ATOM 0 HH TYR A 21 36.552 -6.415 2.266 1.00 0.00 H new ATOM 331 N ALA A 22 34.324 0.287 7.019 1.00 0.00 N ATOM 332 CA ALA A 22 33.147 0.746 7.824 1.00 0.00 C ATOM 333 C ALA A 22 32.498 1.994 7.208 1.00 0.00 C ATOM 334 O ALA A 22 32.864 3.108 7.522 1.00 0.00 O ATOM 335 CB ALA A 22 33.610 1.073 9.248 1.00 0.00 C ATOM 0 H ALA A 22 35.133 0.008 7.574 1.00 0.00 H new ATOM 0 HA ALA A 22 32.407 -0.054 7.834 1.00 0.00 H new ATOM 0 HB1 ALA A 22 32.758 1.408 9.840 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.041 0.182 9.704 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.361 1.862 9.214 1.00 0.00 H new ATOM 341 N LEU A 23 31.441 1.806 6.458 1.00 0.00 N ATOM 342 CA LEU A 23 30.630 2.955 5.944 1.00 0.00 C ATOM 343 C LEU A 23 31.519 4.038 5.321 1.00 0.00 C ATOM 344 O LEU A 23 31.700 4.082 4.117 1.00 0.00 O ATOM 345 CB LEU A 23 29.812 3.549 7.096 1.00 0.00 C ATOM 346 CG LEU A 23 28.910 2.460 7.693 1.00 0.00 C ATOM 347 CD1 LEU A 23 28.847 2.616 9.213 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.497 2.589 7.119 1.00 0.00 C ATOM 0 H LEU A 23 31.099 0.888 6.175 1.00 0.00 H new ATOM 0 HA LEU A 23 29.964 2.585 5.164 1.00 0.00 H new ATOM 0 HB2 LEU A 23 30.477 3.946 7.862 1.00 0.00 H new ATOM 0 HB3 LEU A 23 29.207 4.381 6.736 1.00 0.00 H new ATOM 0 HG LEU A 23 29.321 1.482 7.442 1.00 0.00 H new ATOM 0 HD11 LEU A 23 28.206 1.841 9.632 1.00 0.00 H new ATOM 0 HD12 LEU A 23 29.850 2.522 9.630 1.00 0.00 H new ATOM 0 HD13 LEU A 23 28.441 3.596 9.462 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.859 1.814 7.545 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.092 3.570 7.367 1.00 0.00 H new ATOM 0 HD23 LEU A 23 27.533 2.475 6.036 1.00 0.00 H new ATOM 360 N ARG A 24 31.989 4.973 6.104 1.00 0.00 N ATOM 361 CA ARG A 24 32.756 6.110 5.518 1.00 0.00 C ATOM 362 C ARG A 24 33.864 5.575 4.617 1.00 0.00 C ATOM 363 O ARG A 24 34.225 6.196 3.634 1.00 0.00 O ATOM 364 CB ARG A 24 33.359 6.986 6.628 1.00 0.00 C ATOM 365 CG ARG A 24 34.040 6.121 7.699 1.00 0.00 C ATOM 366 CD ARG A 24 33.510 6.504 9.089 1.00 0.00 C ATOM 367 NE ARG A 24 33.031 5.278 9.795 1.00 0.00 N ATOM 368 CZ ARG A 24 33.849 4.562 10.523 1.00 0.00 C ATOM 369 NH1 ARG A 24 35.099 4.925 10.661 1.00 0.00 N ATOM 370 NH2 ARG A 24 33.410 3.490 11.121 1.00 0.00 N ATOM 0 H ARG A 24 31.876 4.999 7.117 1.00 0.00 H new ATOM 0 HA ARG A 24 32.075 6.722 4.927 1.00 0.00 H new ATOM 0 HB2 ARG A 24 34.084 7.677 6.198 1.00 0.00 H new ATOM 0 HB3 ARG A 24 32.576 7.590 7.086 1.00 0.00 H new ATOM 0 HG2 ARG A 24 33.848 5.066 7.504 1.00 0.00 H new ATOM 0 HG3 ARG A 24 35.120 6.261 7.660 1.00 0.00 H new ATOM 0 HD2 ARG A 24 34.296 6.987 9.669 1.00 0.00 H new ATOM 0 HD3 ARG A 24 32.696 7.223 8.994 1.00 0.00 H new ATOM 0 HE ARG A 24 32.055 4.996 9.709 1.00 0.00 H new ATOM 0 HH11 ARG A 24 35.439 5.769 10.200 1.00 0.00 H new ATOM 0 HH12 ARG A 24 35.733 4.364 11.230 1.00 0.00 H new ATOM 0 HH21 ARG A 24 32.433 3.213 11.020 1.00 0.00 H new ATOM 0 HH22 ARG A 24 34.043 2.928 11.690 1.00 0.00 H new ATOM 384 N SER A 25 34.410 4.434 4.932 1.00 0.00 N ATOM 385 CA SER A 25 35.494 3.880 4.080 1.00 0.00 C ATOM 386 C SER A 25 34.910 2.921 3.038 1.00 0.00 C ATOM 387 O SER A 25 35.576 2.562 2.083 1.00 0.00 O ATOM 388 CB SER A 25 36.497 3.133 4.949 1.00 0.00 C ATOM 389 OG SER A 25 35.837 2.637 6.110 1.00 0.00 O ATOM 0 H SER A 25 34.153 3.865 5.739 1.00 0.00 H new ATOM 0 HA SER A 25 35.994 4.702 3.567 1.00 0.00 H new ATOM 0 HB2 SER A 25 36.939 2.309 4.388 1.00 0.00 H new ATOM 0 HB3 SER A 25 37.312 3.797 5.236 1.00 0.00 H new ATOM 0 HG SER A 25 36.480 2.154 6.671 1.00 0.00 H new ATOM 395 N LYS A 26 33.668 2.528 3.177 1.00 0.00 N ATOM 396 CA LYS A 26 33.067 1.634 2.146 1.00 0.00 C ATOM 397 C LYS A 26 33.280 2.283 0.797 1.00 0.00 C ATOM 398 O LYS A 26 33.537 1.623 -0.190 1.00 0.00 O ATOM 399 CB LYS A 26 31.565 1.454 2.387 1.00 0.00 C ATOM 400 CG LYS A 26 31.254 -0.019 2.672 1.00 0.00 C ATOM 401 CD LYS A 26 31.498 -0.879 1.426 1.00 0.00 C ATOM 402 CE LYS A 26 31.685 -2.342 1.855 1.00 0.00 C ATOM 403 NZ LYS A 26 30.540 -3.168 1.372 1.00 0.00 N ATOM 0 H LYS A 26 33.053 2.784 3.949 1.00 0.00 H new ATOM 0 HA LYS A 26 33.538 0.652 2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.246 2.071 3.227 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.005 1.790 1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.877 -0.375 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.217 -0.121 2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.656 -0.793 0.739 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.382 -0.527 0.893 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.620 -2.731 1.451 1.00 0.00 H new ATOM 0 HE3 LYS A 26 31.756 -2.405 2.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.874 -4.127 1.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.812 -3.219 2.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.135 -2.734 0.518 1.00 0.00 H new ATOM 417 N ASP A 27 33.234 3.580 0.769 1.00 0.00 N ATOM 418 CA ASP A 27 33.495 4.304 -0.494 1.00 0.00 C ATOM 419 C ASP A 27 34.884 3.929 -1.002 1.00 0.00 C ATOM 420 O ASP A 27 35.065 3.544 -2.141 1.00 0.00 O ATOM 421 CB ASP A 27 33.440 5.807 -0.243 1.00 0.00 C ATOM 422 CG ASP A 27 33.563 6.533 -1.576 1.00 0.00 C ATOM 423 OD1 ASP A 27 32.727 6.301 -2.432 1.00 0.00 O ATOM 424 OD2 ASP A 27 34.483 7.310 -1.721 1.00 0.00 O ATOM 0 H ASP A 27 33.025 4.172 1.573 1.00 0.00 H new ATOM 0 HA ASP A 27 32.742 4.034 -1.234 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.503 6.074 0.247 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.246 6.107 0.426 1.00 0.00 H new ATOM 429 N LEU A 28 35.860 3.990 -0.142 1.00 0.00 N ATOM 430 CA LEU A 28 37.230 3.587 -0.542 1.00 0.00 C ATOM 431 C LEU A 28 37.194 2.136 -1.014 1.00 0.00 C ATOM 432 O LEU A 28 37.845 1.774 -1.963 1.00 0.00 O ATOM 433 CB LEU A 28 38.179 3.716 0.659 1.00 0.00 C ATOM 434 CG LEU A 28 39.636 3.664 0.178 1.00 0.00 C ATOM 435 CD1 LEU A 28 40.119 5.076 -0.157 1.00 0.00 C ATOM 436 CD2 LEU A 28 40.518 3.077 1.283 1.00 0.00 C ATOM 0 H LEU A 28 35.765 4.303 0.824 1.00 0.00 H new ATOM 0 HA LEU A 28 37.587 4.231 -1.346 1.00 0.00 H new ATOM 0 HB2 LEU A 28 37.992 4.654 1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 28 37.992 2.911 1.370 1.00 0.00 H new ATOM 0 HG LEU A 28 39.698 3.038 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.153 5.035 -0.498 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.494 5.497 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 28 40.055 5.703 0.732 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.553 3.040 0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 28 40.452 3.703 2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.179 2.069 1.523 1.00 0.00 H new ATOM 448 N ARG A 29 36.470 1.293 -0.332 1.00 0.00 N ATOM 449 CA ARG A 29 36.437 -0.149 -0.715 1.00 0.00 C ATOM 450 C ARG A 29 36.164 -0.290 -2.210 1.00 0.00 C ATOM 451 O ARG A 29 36.903 -0.957 -2.908 1.00 0.00 O ATOM 452 CB ARG A 29 35.354 -0.885 0.091 1.00 0.00 C ATOM 453 CG ARG A 29 34.757 -2.056 -0.714 1.00 0.00 C ATOM 454 CD ARG A 29 35.702 -3.264 -0.675 1.00 0.00 C ATOM 455 NE ARG A 29 37.032 -2.892 -1.250 1.00 0.00 N ATOM 456 CZ ARG A 29 38.087 -3.626 -0.993 1.00 0.00 C ATOM 457 NH1 ARG A 29 37.967 -4.731 -0.311 1.00 0.00 N ATOM 458 NH2 ARG A 29 39.259 -3.265 -1.440 1.00 0.00 N ATOM 0 H ARG A 29 35.898 1.539 0.476 1.00 0.00 H new ATOM 0 HA ARG A 29 37.407 -0.594 -0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 29 35.781 -1.260 1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 29 34.562 -0.187 0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 29 33.786 -2.332 -0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 29 34.590 -1.749 -1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 29 35.824 -3.608 0.352 1.00 0.00 H new ATOM 0 HD3 ARG A 29 35.271 -4.091 -1.239 1.00 0.00 H new ATOM 0 HE ARG A 29 37.118 -2.066 -1.843 1.00 0.00 H new ATOM 0 HH11 ARG A 29 37.050 -5.026 0.024 1.00 0.00 H new ATOM 0 HH12 ARG A 29 38.790 -5.300 -0.113 1.00 0.00 H new ATOM 0 HH21 ARG A 29 39.354 -2.411 -1.990 1.00 0.00 H new ATOM 0 HH22 ARG A 29 40.080 -3.837 -1.240 1.00 0.00 H new ATOM 472 N HIS A 30 35.083 0.251 -2.701 1.00 0.00 N ATOM 473 CA HIS A 30 34.767 0.048 -4.142 1.00 0.00 C ATOM 474 C HIS A 30 35.642 0.980 -4.969 1.00 0.00 C ATOM 475 O HIS A 30 36.365 0.539 -5.838 1.00 0.00 O ATOM 476 CB HIS A 30 33.289 0.323 -4.434 1.00 0.00 C ATOM 477 CG HIS A 30 32.981 1.773 -4.196 1.00 0.00 C ATOM 478 ND1 HIS A 30 32.916 2.685 -5.239 1.00 0.00 N ATOM 479 CD2 HIS A 30 32.745 2.492 -3.048 1.00 0.00 C ATOM 480 CE1 HIS A 30 32.657 3.893 -4.709 1.00 0.00 C ATOM 481 NE2 HIS A 30 32.544 3.833 -3.383 1.00 0.00 N ATOM 0 H HIS A 30 34.415 0.816 -2.177 1.00 0.00 H new ATOM 0 HA HIS A 30 34.967 -0.991 -4.404 1.00 0.00 H new ATOM 0 HB2 HIS A 30 33.058 0.058 -5.466 1.00 0.00 H new ATOM 0 HB3 HIS A 30 32.662 -0.300 -3.797 1.00 0.00 H new ATOM 0 HD2 HIS A 30 32.719 2.085 -2.048 1.00 0.00 H new ATOM 0 HE1 HIS A 30 32.553 4.800 -5.287 1.00 0.00 H new ATOM 0 HE2 HIS A 30 32.351 4.605 -2.745 1.00 0.00 H new ATOM 490 N ALA A 31 35.665 2.249 -4.644 1.00 0.00 N ATOM 491 CA ALA A 31 36.591 3.173 -5.354 1.00 0.00 C ATOM 492 C ALA A 31 37.951 2.496 -5.436 1.00 0.00 C ATOM 493 O ALA A 31 38.621 2.531 -6.435 1.00 0.00 O ATOM 494 CB ALA A 31 36.712 4.487 -4.580 1.00 0.00 C ATOM 0 H ALA A 31 35.086 2.679 -3.923 1.00 0.00 H new ATOM 0 HA ALA A 31 36.214 3.395 -6.352 1.00 0.00 H new ATOM 0 HB1 ALA A 31 37.391 5.158 -5.106 1.00 0.00 H new ATOM 0 HB2 ALA A 31 35.730 4.954 -4.500 1.00 0.00 H new ATOM 0 HB3 ALA A 31 37.101 4.287 -3.582 1.00 0.00 H new ATOM 500 N PHE A 32 38.292 1.769 -4.429 1.00 0.00 N ATOM 501 CA PHE A 32 39.530 0.956 -4.466 1.00 0.00 C ATOM 502 C PHE A 32 39.319 -0.209 -5.438 1.00 0.00 C ATOM 503 O PHE A 32 39.983 -0.313 -6.450 1.00 0.00 O ATOM 504 CB PHE A 32 39.768 0.440 -3.054 1.00 0.00 C ATOM 505 CG PHE A 32 41.018 -0.396 -2.963 1.00 0.00 C ATOM 506 CD1 PHE A 32 40.985 -1.746 -3.317 1.00 0.00 C ATOM 507 CD2 PHE A 32 42.202 0.177 -2.495 1.00 0.00 C ATOM 508 CE1 PHE A 32 42.141 -2.526 -3.203 1.00 0.00 C ATOM 509 CE2 PHE A 32 43.361 -0.599 -2.386 1.00 0.00 C ATOM 510 CZ PHE A 32 43.330 -1.952 -2.740 1.00 0.00 C ATOM 0 H PHE A 32 37.759 1.698 -3.562 1.00 0.00 H new ATOM 0 HA PHE A 32 40.390 1.536 -4.801 1.00 0.00 H new ATOM 0 HB2 PHE A 32 39.845 1.283 -2.368 1.00 0.00 H new ATOM 0 HB3 PHE A 32 38.911 -0.153 -2.735 1.00 0.00 H new ATOM 0 HD1 PHE A 32 40.068 -2.188 -3.678 1.00 0.00 H new ATOM 0 HD2 PHE A 32 42.223 1.220 -2.217 1.00 0.00 H new ATOM 0 HE1 PHE A 32 42.115 -3.572 -3.472 1.00 0.00 H new ATOM 0 HE2 PHE A 32 44.278 -0.154 -2.029 1.00 0.00 H new ATOM 0 HZ PHE A 32 44.223 -2.553 -2.656 1.00 0.00 H new ATOM 520 N ARG A 33 38.323 -1.019 -5.195 1.00 0.00 N ATOM 521 CA ARG A 33 37.974 -2.111 -6.156 1.00 0.00 C ATOM 522 C ARG A 33 37.389 -1.497 -7.424 1.00 0.00 C ATOM 523 O ARG A 33 36.352 -1.916 -7.906 1.00 0.00 O ATOM 524 CB ARG A 33 36.922 -3.027 -5.521 1.00 0.00 C ATOM 525 CG ARG A 33 37.468 -3.630 -4.228 1.00 0.00 C ATOM 526 CD ARG A 33 37.978 -5.053 -4.495 1.00 0.00 C ATOM 527 NE ARG A 33 39.081 -5.011 -5.502 1.00 0.00 N ATOM 528 CZ ARG A 33 38.867 -5.338 -6.755 1.00 0.00 C ATOM 529 NH1 ARG A 33 37.683 -5.721 -7.150 1.00 0.00 N ATOM 530 NH2 ARG A 33 39.846 -5.282 -7.611 1.00 0.00 N ATOM 0 H ARG A 33 37.731 -0.972 -4.366 1.00 0.00 H new ATOM 0 HA ARG A 33 38.870 -2.684 -6.397 1.00 0.00 H new ATOM 0 HB2 ARG A 33 36.013 -2.462 -5.313 1.00 0.00 H new ATOM 0 HB3 ARG A 33 36.651 -3.821 -6.217 1.00 0.00 H new ATOM 0 HG2 ARG A 33 38.276 -3.011 -3.840 1.00 0.00 H new ATOM 0 HG3 ARG A 33 36.688 -3.650 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 33 38.335 -5.502 -3.568 1.00 0.00 H new ATOM 0 HD3 ARG A 33 37.164 -5.679 -4.859 1.00 0.00 H new ATOM 0 HE ARG A 33 40.015 -4.724 -5.211 1.00 0.00 H new ATOM 0 HH11 ARG A 33 36.913 -5.768 -6.482 1.00 0.00 H new ATOM 0 HH12 ARG A 33 37.528 -5.973 -8.126 1.00 0.00 H new ATOM 0 HH21 ARG A 33 40.773 -4.985 -7.307 1.00 0.00 H new ATOM 0 HH22 ARG A 33 39.686 -5.535 -8.586 1.00 0.00 H new ATOM 544 N SER A 34 38.001 -0.469 -7.932 1.00 0.00 N ATOM 545 CA SER A 34 37.433 0.222 -9.122 1.00 0.00 C ATOM 546 C SER A 34 38.371 1.350 -9.572 1.00 0.00 C ATOM 547 O SER A 34 38.321 1.793 -10.703 1.00 0.00 O ATOM 548 CB SER A 34 36.083 0.827 -8.748 1.00 0.00 C ATOM 549 OG SER A 34 35.075 -0.178 -8.813 1.00 0.00 O ATOM 0 H SER A 34 38.872 -0.075 -7.575 1.00 0.00 H new ATOM 0 HA SER A 34 37.316 -0.498 -9.932 1.00 0.00 H new ATOM 0 HB2 SER A 34 36.127 1.248 -7.743 1.00 0.00 H new ATOM 0 HB3 SER A 34 35.839 1.645 -9.426 1.00 0.00 H new ATOM 0 HG SER A 34 35.485 -1.060 -8.695 1.00 0.00 H new ATOM 555 N MET A 35 39.141 1.888 -8.669 1.00 0.00 N ATOM 556 CA MET A 35 39.984 3.068 -8.995 1.00 0.00 C ATOM 557 C MET A 35 41.392 2.829 -8.478 1.00 0.00 C ATOM 558 O MET A 35 42.355 2.888 -9.219 1.00 0.00 O ATOM 559 CB MET A 35 39.410 4.301 -8.298 1.00 0.00 C ATOM 560 CG MET A 35 37.930 4.456 -8.661 1.00 0.00 C ATOM 561 SD MET A 35 37.503 6.213 -8.699 1.00 0.00 S ATOM 562 CE MET A 35 38.248 6.597 -10.304 1.00 0.00 C ATOM 0 H MET A 35 39.222 1.556 -7.708 1.00 0.00 H new ATOM 0 HA MET A 35 40.001 3.221 -10.074 1.00 0.00 H new ATOM 0 HB2 MET A 35 39.522 4.205 -7.218 1.00 0.00 H new ATOM 0 HB3 MET A 35 39.963 5.191 -8.598 1.00 0.00 H new ATOM 0 HG2 MET A 35 37.733 4.001 -9.632 1.00 0.00 H new ATOM 0 HG3 MET A 35 37.309 3.935 -7.933 1.00 0.00 H new ATOM 0 HE1 MET A 35 38.966 7.408 -10.187 1.00 0.00 H new ATOM 0 HE2 MET A 35 38.758 5.714 -10.689 1.00 0.00 H new ATOM 0 HE3 MET A 35 37.469 6.900 -11.003 1.00 0.00 H new ATOM 572 N PHE A 36 41.525 2.596 -7.202 1.00 0.00 N ATOM 573 CA PHE A 36 42.881 2.391 -6.632 1.00 0.00 C ATOM 574 C PHE A 36 43.557 1.259 -7.395 1.00 0.00 C ATOM 575 O PHE A 36 43.064 0.149 -7.430 1.00 0.00 O ATOM 576 CB PHE A 36 42.790 2.024 -5.149 1.00 0.00 C ATOM 577 CG PHE A 36 44.082 2.401 -4.465 1.00 0.00 C ATOM 578 CD1 PHE A 36 44.295 3.721 -4.056 1.00 0.00 C ATOM 579 CD2 PHE A 36 45.066 1.432 -4.243 1.00 0.00 C ATOM 580 CE1 PHE A 36 45.491 4.073 -3.424 1.00 0.00 C ATOM 581 CE2 PHE A 36 46.264 1.783 -3.611 1.00 0.00 C ATOM 582 CZ PHE A 36 46.477 3.104 -3.201 1.00 0.00 C ATOM 0 H PHE A 36 40.756 2.539 -6.534 1.00 0.00 H new ATOM 0 HA PHE A 36 43.457 3.312 -6.724 1.00 0.00 H new ATOM 0 HB2 PHE A 36 41.953 2.544 -4.684 1.00 0.00 H new ATOM 0 HB3 PHE A 36 42.603 0.956 -5.037 1.00 0.00 H new ATOM 0 HD1 PHE A 36 43.535 4.469 -4.228 1.00 0.00 H new ATOM 0 HD2 PHE A 36 44.901 0.413 -4.559 1.00 0.00 H new ATOM 0 HE1 PHE A 36 45.655 5.093 -3.108 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.024 1.035 -3.440 1.00 0.00 H new ATOM 0 HZ PHE A 36 47.401 3.376 -2.713 1.00 0.00 H new ATOM 592 N PRO A 37 44.663 1.539 -8.021 1.00 0.00 N ATOM 593 CA PRO A 37 45.406 0.532 -8.824 1.00 0.00 C ATOM 594 C PRO A 37 46.187 -0.388 -7.911 1.00 0.00 C ATOM 595 O PRO A 37 46.400 -1.549 -8.205 1.00 0.00 O ATOM 596 CB PRO A 37 46.364 1.389 -9.640 1.00 0.00 C ATOM 597 CG PRO A 37 46.684 2.501 -8.713 1.00 0.00 C ATOM 598 CD PRO A 37 45.357 2.841 -8.030 1.00 0.00 C ATOM 0 HA PRO A 37 44.760 -0.101 -9.432 1.00 0.00 H new ATOM 0 HB2 PRO A 37 47.257 0.834 -9.929 1.00 0.00 H new ATOM 0 HB3 PRO A 37 45.901 1.749 -10.559 1.00 0.00 H new ATOM 0 HG2 PRO A 37 47.438 2.203 -7.984 1.00 0.00 H new ATOM 0 HG3 PRO A 37 47.083 3.361 -9.251 1.00 0.00 H new ATOM 0 HD2 PRO A 37 45.506 3.229 -7.022 1.00 0.00 H new ATOM 0 HD3 PRO A 37 44.797 3.596 -8.582 1.00 0.00 H new ATOM 606 N SER A 38 46.627 0.139 -6.798 1.00 0.00 N ATOM 607 CA SER A 38 47.411 -0.687 -5.855 1.00 0.00 C ATOM 608 C SER A 38 48.656 -1.188 -6.583 1.00 0.00 C ATOM 609 O SER A 38 49.149 -2.272 -6.339 1.00 0.00 O ATOM 610 CB SER A 38 46.532 -1.850 -5.417 1.00 0.00 C ATOM 611 OG SER A 38 45.981 -1.565 -4.138 1.00 0.00 O ATOM 0 H SER A 38 46.474 1.105 -6.508 1.00 0.00 H new ATOM 0 HA SER A 38 47.721 -0.120 -4.977 1.00 0.00 H new ATOM 0 HB2 SER A 38 45.734 -2.011 -6.142 1.00 0.00 H new ATOM 0 HB3 SER A 38 47.117 -2.769 -5.377 1.00 0.00 H new ATOM 0 HG SER A 38 45.050 -1.869 -4.108 1.00 0.00 H new ATOM 617 N ALA A 39 49.146 -0.409 -7.508 1.00 0.00 N ATOM 618 CA ALA A 39 50.336 -0.832 -8.289 1.00 0.00 C ATOM 619 C ALA A 39 51.574 -0.712 -7.407 1.00 0.00 C ATOM 620 O ALA A 39 52.371 -1.626 -7.298 1.00 0.00 O ATOM 621 CB ALA A 39 50.496 0.076 -9.512 1.00 0.00 C ATOM 0 H ALA A 39 48.769 0.506 -7.755 1.00 0.00 H new ATOM 0 HA ALA A 39 50.212 -1.863 -8.619 1.00 0.00 H new ATOM 0 HB1 ALA A 39 51.370 -0.235 -10.084 1.00 0.00 H new ATOM 0 HB2 ALA A 39 49.607 0.003 -10.138 1.00 0.00 H new ATOM 0 HB3 ALA A 39 50.625 1.108 -9.185 1.00 0.00 H new ATOM 627 N GLU A 40 51.751 0.424 -6.796 1.00 0.00 N ATOM 628 CA GLU A 40 52.947 0.639 -5.941 1.00 0.00 C ATOM 629 C GLU A 40 52.524 1.371 -4.670 1.00 0.00 C ATOM 630 O GLU A 40 53.172 1.189 -3.659 1.00 0.00 O ATOM 631 CB GLU A 40 53.973 1.480 -6.710 1.00 0.00 C ATOM 632 CG GLU A 40 53.808 1.235 -8.216 1.00 0.00 C ATOM 633 CD GLU A 40 55.050 1.710 -8.959 1.00 0.00 C ATOM 634 OE1 GLU A 40 56.050 1.015 -8.913 1.00 0.00 O ATOM 635 OE2 GLU A 40 54.984 2.756 -9.572 1.00 0.00 O ATOM 636 OXT GLU A 40 51.551 2.098 -4.725 1.00 0.00 O ATOM 0 H GLU A 40 51.113 1.218 -6.853 1.00 0.00 H new ATOM 0 HA GLU A 40 53.395 -0.319 -5.676 1.00 0.00 H new ATOM 0 HB2 GLU A 40 53.834 2.538 -6.485 1.00 0.00 H new ATOM 0 HB3 GLU A 40 54.983 1.217 -6.396 1.00 0.00 H new ATOM 0 HG2 GLU A 40 53.645 0.174 -8.405 1.00 0.00 H new ATOM 0 HG3 GLU A 40 52.929 1.763 -8.585 1.00 0.00 H new TER 643 GLU A 40