USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=11 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 Set 1.1: A 13 ASN : amide:sc= -0.679 X(o=-20,f=-20) USER MOD Set 1.2: A 17 ASN : amide:sc= -19.4! C(o=-20!,f=-20!) USER MOD Set 1.3: A 26 LYS NZ :NH3+ -158:sc= -0.186! (180deg=-1.05!) USER MOD Single : A 1 THR N :NH3+ -109:sc= 0.544 (180deg=0.0182) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.186 USER MOD Single : A 7 SER OG : rot 100:sc= 1.01 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 14 SER OG : rot 112:sc= 0.801 USER MOD Single : A 15 THR OG1 : rot -74:sc= 1.49 USER MOD Single : A 21 TYR OH : rot 30:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -1.66! USER MOD Single : A 30 HIS : no HD1:sc= -7.14! C(o=-7.1!,f=-11!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 54:sc= 1.44 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 18.980 9.570 -6.354 1.00 0.00 N ATOM 2 CA THR A 1 18.383 8.219 -6.247 1.00 0.00 C ATOM 3 C THR A 1 18.873 7.550 -4.954 1.00 0.00 C ATOM 4 O THR A 1 19.428 6.462 -4.971 1.00 0.00 O ATOM 5 CB THR A 1 18.808 7.392 -7.469 1.00 0.00 C ATOM 6 OG1 THR A 1 19.304 8.266 -8.481 1.00 0.00 O ATOM 7 CG2 THR A 1 17.608 6.611 -8.011 1.00 0.00 C ATOM 0 H1 THR A 1 18.244 10.288 -6.197 1.00 0.00 H new ATOM 0 H2 THR A 1 19.727 9.677 -5.638 1.00 0.00 H new ATOM 0 H3 THR A 1 19.389 9.695 -7.302 1.00 0.00 H new ATOM 0 HA THR A 1 17.295 8.286 -6.218 1.00 0.00 H new ATOM 0 HB THR A 1 19.588 6.690 -7.176 1.00 0.00 H new ATOM 0 HG1 THR A 1 19.578 7.741 -9.262 1.00 0.00 H new ATOM 0 HG21 THR A 1 17.916 6.026 -8.878 1.00 0.00 H new ATOM 0 HG22 THR A 1 17.230 5.942 -7.238 1.00 0.00 H new ATOM 0 HG23 THR A 1 16.823 7.308 -8.304 1.00 0.00 H new ATOM 17 N VAL A 2 18.655 8.179 -3.828 1.00 0.00 N ATOM 18 CA VAL A 2 19.086 7.576 -2.536 1.00 0.00 C ATOM 19 C VAL A 2 18.604 6.125 -2.476 1.00 0.00 C ATOM 20 O VAL A 2 19.260 5.276 -1.920 1.00 0.00 O ATOM 21 CB VAL A 2 18.484 8.370 -1.369 1.00 0.00 C ATOM 22 CG1 VAL A 2 19.129 7.922 -0.054 1.00 0.00 C ATOM 23 CG2 VAL A 2 18.753 9.863 -1.574 1.00 0.00 C ATOM 0 H VAL A 2 18.196 9.086 -3.750 1.00 0.00 H new ATOM 0 HA VAL A 2 20.173 7.604 -2.462 1.00 0.00 H new ATOM 0 HB VAL A 2 17.410 8.190 -1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 2 18.700 8.487 0.773 1.00 0.00 H new ATOM 0 HG12 VAL A 2 18.944 6.859 0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 2 20.203 8.100 -0.096 1.00 0.00 H new ATOM 0 HG21 VAL A 2 18.325 10.427 -0.745 1.00 0.00 H new ATOM 0 HG22 VAL A 2 19.828 10.037 -1.615 1.00 0.00 H new ATOM 0 HG23 VAL A 2 18.297 10.190 -2.509 1.00 0.00 H new ATOM 33 N PHE A 3 17.486 5.828 -3.081 1.00 0.00 N ATOM 34 CA PHE A 3 16.993 4.420 -3.097 1.00 0.00 C ATOM 35 C PHE A 3 18.138 3.494 -3.512 1.00 0.00 C ATOM 36 O PHE A 3 18.321 2.428 -2.955 1.00 0.00 O ATOM 37 CB PHE A 3 15.842 4.286 -4.102 1.00 0.00 C ATOM 38 CG PHE A 3 14.703 3.521 -3.469 1.00 0.00 C ATOM 39 CD1 PHE A 3 14.807 2.138 -3.278 1.00 0.00 C ATOM 40 CD2 PHE A 3 13.540 4.194 -3.075 1.00 0.00 C ATOM 41 CE1 PHE A 3 13.750 1.429 -2.696 1.00 0.00 C ATOM 42 CE2 PHE A 3 12.484 3.485 -2.493 1.00 0.00 C ATOM 43 CZ PHE A 3 12.588 2.103 -2.303 1.00 0.00 C ATOM 0 H PHE A 3 16.892 6.500 -3.566 1.00 0.00 H new ATOM 0 HA PHE A 3 16.637 4.148 -2.104 1.00 0.00 H new ATOM 0 HB2 PHE A 3 15.501 5.273 -4.414 1.00 0.00 H new ATOM 0 HB3 PHE A 3 16.186 3.770 -4.998 1.00 0.00 H new ATOM 0 HD1 PHE A 3 15.704 1.618 -3.580 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.458 5.261 -3.221 1.00 0.00 H new ATOM 0 HE1 PHE A 3 13.831 0.362 -2.550 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.587 4.005 -2.190 1.00 0.00 H new ATOM 0 HZ PHE A 3 11.772 1.556 -1.853 1.00 0.00 H new ATOM 53 N ALA A 4 18.944 3.923 -4.447 1.00 0.00 N ATOM 54 CA ALA A 4 20.120 3.103 -4.852 1.00 0.00 C ATOM 55 C ALA A 4 21.096 3.046 -3.680 1.00 0.00 C ATOM 56 O ALA A 4 21.553 1.989 -3.287 1.00 0.00 O ATOM 57 CB ALA A 4 20.806 3.743 -6.060 1.00 0.00 C ATOM 0 H ALA A 4 18.838 4.806 -4.947 1.00 0.00 H new ATOM 0 HA ALA A 4 19.798 2.097 -5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 4 21.665 3.140 -6.352 1.00 0.00 H new ATOM 0 HB2 ALA A 4 20.102 3.799 -6.891 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.140 4.747 -5.799 1.00 0.00 H new ATOM 63 N PHE A 5 21.372 4.173 -3.083 1.00 0.00 N ATOM 64 CA PHE A 5 22.266 4.187 -1.891 1.00 0.00 C ATOM 65 C PHE A 5 21.656 3.303 -0.808 1.00 0.00 C ATOM 66 O PHE A 5 22.248 2.339 -0.389 1.00 0.00 O ATOM 67 CB PHE A 5 22.417 5.619 -1.359 1.00 0.00 C ATOM 68 CG PHE A 5 23.841 5.848 -0.900 1.00 0.00 C ATOM 69 CD1 PHE A 5 24.503 4.871 -0.142 1.00 0.00 C ATOM 70 CD2 PHE A 5 24.500 7.035 -1.234 1.00 0.00 C ATOM 71 CE1 PHE A 5 25.821 5.085 0.278 1.00 0.00 C ATOM 72 CE2 PHE A 5 25.818 7.248 -0.815 1.00 0.00 C ATOM 73 CZ PHE A 5 26.478 6.273 -0.059 1.00 0.00 C ATOM 0 H PHE A 5 21.017 5.085 -3.369 1.00 0.00 H new ATOM 0 HA PHE A 5 23.250 3.812 -2.171 1.00 0.00 H new ATOM 0 HB2 PHE A 5 22.157 6.335 -2.138 1.00 0.00 H new ATOM 0 HB3 PHE A 5 21.727 5.784 -0.531 1.00 0.00 H new ATOM 0 HD1 PHE A 5 23.996 3.954 0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 5 23.991 7.789 -1.816 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.331 4.333 0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 5 26.326 8.165 -1.075 1.00 0.00 H new ATOM 0 HZ PHE A 5 27.495 6.438 0.264 1.00 0.00 H new ATOM 83 N ALA A 6 20.469 3.620 -0.365 1.00 0.00 N ATOM 84 CA ALA A 6 19.804 2.791 0.686 1.00 0.00 C ATOM 85 C ALA A 6 19.892 1.313 0.302 1.00 0.00 C ATOM 86 O ALA A 6 20.174 0.467 1.127 1.00 0.00 O ATOM 87 CB ALA A 6 18.330 3.194 0.809 1.00 0.00 C ATOM 0 H ALA A 6 19.927 4.422 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 6 20.305 2.953 1.640 1.00 0.00 H new ATOM 0 HB1 ALA A 6 17.850 2.587 1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 6 18.262 4.247 1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.829 3.035 -0.146 1.00 0.00 H new ATOM 93 N SER A 7 19.666 0.999 -0.943 1.00 0.00 N ATOM 94 CA SER A 7 19.752 -0.422 -1.383 1.00 0.00 C ATOM 95 C SER A 7 21.185 -0.927 -1.196 1.00 0.00 C ATOM 96 O SER A 7 21.431 -1.878 -0.478 1.00 0.00 O ATOM 97 CB SER A 7 19.370 -0.514 -2.857 1.00 0.00 C ATOM 98 OG SER A 7 18.056 0.009 -3.042 1.00 0.00 O ATOM 0 H SER A 7 19.425 1.666 -1.676 1.00 0.00 H new ATOM 0 HA SER A 7 19.072 -1.032 -0.789 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.083 0.043 -3.464 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.410 -1.551 -3.190 1.00 0.00 H new ATOM 0 HG SER A 7 18.114 0.928 -3.379 1.00 0.00 H new ATOM 104 N MET A 8 22.133 -0.285 -1.821 1.00 0.00 N ATOM 105 CA MET A 8 23.552 -0.711 -1.667 1.00 0.00 C ATOM 106 C MET A 8 23.925 -0.678 -0.188 1.00 0.00 C ATOM 107 O MET A 8 24.697 -1.480 0.286 1.00 0.00 O ATOM 108 CB MET A 8 24.456 0.254 -2.437 1.00 0.00 C ATOM 109 CG MET A 8 24.891 -0.390 -3.754 1.00 0.00 C ATOM 110 SD MET A 8 25.588 0.882 -4.837 1.00 0.00 S ATOM 111 CE MET A 8 24.446 0.656 -6.223 1.00 0.00 C ATOM 0 H MET A 8 21.986 0.518 -2.433 1.00 0.00 H new ATOM 0 HA MET A 8 23.678 -1.721 -2.057 1.00 0.00 H new ATOM 0 HB2 MET A 8 23.926 1.186 -2.634 1.00 0.00 H new ATOM 0 HB3 MET A 8 25.331 0.506 -1.837 1.00 0.00 H new ATOM 0 HG2 MET A 8 25.630 -1.169 -3.565 1.00 0.00 H new ATOM 0 HG3 MET A 8 24.039 -0.869 -4.237 1.00 0.00 H new ATOM 0 HE1 MET A 8 24.699 1.355 -7.020 1.00 0.00 H new ATOM 0 HE2 MET A 8 24.525 -0.365 -6.597 1.00 0.00 H new ATOM 0 HE3 MET A 8 23.426 0.842 -5.888 1.00 0.00 H new ATOM 121 N LEU A 9 23.383 0.254 0.533 1.00 0.00 N ATOM 122 CA LEU A 9 23.694 0.371 1.982 1.00 0.00 C ATOM 123 C LEU A 9 23.134 -0.846 2.711 1.00 0.00 C ATOM 124 O LEU A 9 23.858 -1.599 3.330 1.00 0.00 O ATOM 125 CB LEU A 9 23.040 1.644 2.528 1.00 0.00 C ATOM 126 CG LEU A 9 24.121 2.625 2.989 1.00 0.00 C ATOM 127 CD1 LEU A 9 23.505 4.011 3.189 1.00 0.00 C ATOM 128 CD2 LEU A 9 24.723 2.139 4.312 1.00 0.00 C ATOM 0 H LEU A 9 22.728 0.951 0.178 1.00 0.00 H new ATOM 0 HA LEU A 9 24.772 0.420 2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 9 22.422 2.105 1.758 1.00 0.00 H new ATOM 0 HB3 LEU A 9 22.381 1.397 3.360 1.00 0.00 H new ATOM 0 HG LEU A 9 24.903 2.682 2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 9 24.276 4.708 3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 9 23.078 4.359 2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 9 22.721 3.955 3.944 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.493 2.838 4.640 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.940 2.080 5.068 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.165 1.153 4.170 1.00 0.00 H new ATOM 140 N CYS A 10 21.848 -1.048 2.631 1.00 0.00 N ATOM 141 CA CYS A 10 21.227 -2.222 3.306 1.00 0.00 C ATOM 142 C CYS A 10 21.985 -3.491 2.924 1.00 0.00 C ATOM 143 O CYS A 10 22.084 -4.425 3.695 1.00 0.00 O ATOM 144 CB CYS A 10 19.770 -2.353 2.860 1.00 0.00 C ATOM 145 SG CYS A 10 18.745 -1.200 3.807 1.00 0.00 S ATOM 0 H CYS A 10 21.197 -0.447 2.125 1.00 0.00 H new ATOM 0 HA CYS A 10 21.270 -2.082 4.386 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.684 -2.142 1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 10 19.422 -3.375 3.012 1.00 0.00 H new ATOM 0 HG CYS A 10 17.506 -1.308 3.428 1.00 0.00 H new ATOM 151 N LEU A 11 22.508 -3.540 1.736 1.00 0.00 N ATOM 152 CA LEU A 11 23.246 -4.756 1.300 1.00 0.00 C ATOM 153 C LEU A 11 24.708 -4.656 1.754 1.00 0.00 C ATOM 154 O LEU A 11 25.177 -5.441 2.559 1.00 0.00 O ATOM 155 CB LEU A 11 23.177 -4.859 -0.231 1.00 0.00 C ATOM 156 CG LEU A 11 23.051 -6.329 -0.648 1.00 0.00 C ATOM 157 CD1 LEU A 11 21.606 -6.798 -0.459 1.00 0.00 C ATOM 158 CD2 LEU A 11 23.440 -6.472 -2.122 1.00 0.00 C ATOM 0 H LEU A 11 22.458 -2.791 1.046 1.00 0.00 H new ATOM 0 HA LEU A 11 22.797 -5.644 1.744 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.325 -4.291 -0.605 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.071 -4.421 -0.675 1.00 0.00 H new ATOM 0 HG LEU A 11 23.712 -6.937 -0.031 1.00 0.00 H new ATOM 0 HD11 LEU A 11 21.521 -7.843 -0.757 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.324 -6.695 0.589 1.00 0.00 H new ATOM 0 HD13 LEU A 11 20.943 -6.190 -1.075 1.00 0.00 H new ATOM 0 HD21 LEU A 11 23.352 -7.516 -2.422 1.00 0.00 H new ATOM 0 HD22 LEU A 11 22.777 -5.861 -2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 11 24.469 -6.141 -2.261 1.00 0.00 H new ATOM 170 N LEU A 12 25.436 -3.724 1.211 1.00 0.00 N ATOM 171 CA LEU A 12 26.881 -3.589 1.550 1.00 0.00 C ATOM 172 C LEU A 12 27.072 -3.510 3.063 1.00 0.00 C ATOM 173 O LEU A 12 28.103 -3.895 3.581 1.00 0.00 O ATOM 174 CB LEU A 12 27.433 -2.307 0.924 1.00 0.00 C ATOM 175 CG LEU A 12 27.687 -2.526 -0.572 1.00 0.00 C ATOM 176 CD1 LEU A 12 28.141 -1.214 -1.213 1.00 0.00 C ATOM 177 CD2 LEU A 12 28.769 -3.593 -0.771 1.00 0.00 C ATOM 0 H LEU A 12 25.089 -3.041 0.538 1.00 0.00 H new ATOM 0 HA LEU A 12 27.409 -4.461 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.727 -1.489 1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.359 -2.019 1.421 1.00 0.00 H new ATOM 0 HG LEU A 12 26.763 -2.862 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.321 -1.372 -2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.366 -0.459 -1.084 1.00 0.00 H new ATOM 0 HD13 LEU A 12 29.060 -0.875 -0.736 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.942 -3.741 -1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.694 -3.267 -0.295 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.442 -4.531 -0.323 1.00 0.00 H new ATOM 189 N ASN A 13 26.144 -2.923 3.763 1.00 0.00 N ATOM 190 CA ASN A 13 26.344 -2.725 5.227 1.00 0.00 C ATOM 191 C ASN A 13 26.036 -4.004 5.964 1.00 0.00 C ATOM 192 O ASN A 13 26.782 -4.441 6.810 1.00 0.00 O ATOM 193 CB ASN A 13 25.406 -1.643 5.756 1.00 0.00 C ATOM 194 CG ASN A 13 26.081 -0.912 6.917 1.00 0.00 C ATOM 195 OD1 ASN A 13 25.521 -0.797 7.990 1.00 0.00 O ATOM 196 ND2 ASN A 13 27.275 -0.424 6.752 1.00 0.00 N ATOM 0 H ASN A 13 25.261 -2.573 3.390 1.00 0.00 H new ATOM 0 HA ASN A 13 27.381 -2.429 5.387 1.00 0.00 H new ATOM 0 HB2 ASN A 13 25.160 -0.938 4.961 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.468 -2.089 6.088 1.00 0.00 H new ATOM 0 HD21 ASN A 13 27.741 0.055 7.523 1.00 0.00 H new ATOM 0 HD22 ASN A 13 27.745 -0.520 5.852 1.00 0.00 H new ATOM 203 N SER A 14 24.888 -4.546 5.738 1.00 0.00 N ATOM 204 CA SER A 14 24.474 -5.719 6.526 1.00 0.00 C ATOM 205 C SER A 14 25.186 -6.961 5.987 1.00 0.00 C ATOM 206 O SER A 14 24.759 -8.081 6.190 1.00 0.00 O ATOM 207 CB SER A 14 22.958 -5.854 6.437 1.00 0.00 C ATOM 208 OG SER A 14 22.407 -4.618 5.980 1.00 0.00 O ATOM 0 H SER A 14 24.216 -4.227 5.040 1.00 0.00 H new ATOM 0 HA SER A 14 24.749 -5.604 7.575 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.691 -6.660 5.754 1.00 0.00 H new ATOM 0 HB3 SER A 14 22.545 -6.113 7.412 1.00 0.00 H new ATOM 0 HG SER A 14 22.035 -4.738 5.081 1.00 0.00 H new ATOM 214 N THR A 15 26.301 -6.760 5.339 1.00 0.00 N ATOM 215 CA THR A 15 27.099 -7.899 4.821 1.00 0.00 C ATOM 216 C THR A 15 28.567 -7.670 5.184 1.00 0.00 C ATOM 217 O THR A 15 29.030 -8.044 6.248 1.00 0.00 O ATOM 218 CB THR A 15 26.945 -7.953 3.299 1.00 0.00 C ATOM 219 OG1 THR A 15 27.235 -6.668 2.756 1.00 0.00 O ATOM 220 CG2 THR A 15 25.513 -8.357 2.937 1.00 0.00 C ATOM 0 H THR A 15 26.696 -5.839 5.146 1.00 0.00 H new ATOM 0 HA THR A 15 26.757 -8.838 5.255 1.00 0.00 H new ATOM 0 HB THR A 15 27.635 -8.689 2.887 1.00 0.00 H new ATOM 0 HG1 THR A 15 26.492 -6.058 2.944 1.00 0.00 H new ATOM 0 HG21 THR A 15 25.408 -8.394 1.853 1.00 0.00 H new ATOM 0 HG22 THR A 15 25.295 -9.339 3.356 1.00 0.00 H new ATOM 0 HG23 THR A 15 24.815 -7.626 3.344 1.00 0.00 H new ATOM 228 N VAL A 16 29.284 -7.023 4.318 1.00 0.00 N ATOM 229 CA VAL A 16 30.715 -6.715 4.584 1.00 0.00 C ATOM 230 C VAL A 16 30.826 -5.272 5.034 1.00 0.00 C ATOM 231 O VAL A 16 31.019 -4.370 4.235 1.00 0.00 O ATOM 232 CB VAL A 16 31.508 -6.902 3.292 1.00 0.00 C ATOM 233 CG1 VAL A 16 32.933 -7.371 3.604 1.00 0.00 C ATOM 234 CG2 VAL A 16 30.813 -7.942 2.406 1.00 0.00 C ATOM 0 H VAL A 16 28.935 -6.687 3.420 1.00 0.00 H new ATOM 0 HA VAL A 16 31.107 -7.376 5.357 1.00 0.00 H new ATOM 0 HB VAL A 16 31.555 -5.947 2.770 1.00 0.00 H new ATOM 0 HG11 VAL A 16 33.486 -7.500 2.673 1.00 0.00 H new ATOM 0 HG12 VAL A 16 33.434 -6.627 4.223 1.00 0.00 H new ATOM 0 HG13 VAL A 16 32.895 -8.321 4.138 1.00 0.00 H new ATOM 0 HG21 VAL A 16 31.381 -8.073 1.485 1.00 0.00 H new ATOM 0 HG22 VAL A 16 30.757 -8.893 2.936 1.00 0.00 H new ATOM 0 HG23 VAL A 16 29.806 -7.601 2.166 1.00 0.00 H new ATOM 244 N ASN A 17 30.677 -5.023 6.296 1.00 0.00 N ATOM 245 CA ASN A 17 30.745 -3.613 6.740 1.00 0.00 C ATOM 246 C ASN A 17 30.981 -3.489 8.235 1.00 0.00 C ATOM 247 O ASN A 17 31.833 -2.733 8.655 1.00 0.00 O ATOM 248 CB ASN A 17 29.447 -2.908 6.364 1.00 0.00 C ATOM 249 CG ASN A 17 29.776 -1.611 5.646 1.00 0.00 C ATOM 250 OD1 ASN A 17 29.022 -1.150 4.814 1.00 0.00 O ATOM 251 ND2 ASN A 17 30.894 -1.014 5.914 1.00 0.00 N ATOM 0 H ASN A 17 30.515 -5.717 7.026 1.00 0.00 H new ATOM 0 HA ASN A 17 31.593 -3.146 6.240 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.843 -3.550 5.723 1.00 0.00 H new ATOM 0 HB3 ASN A 17 28.857 -2.704 7.258 1.00 0.00 H new ATOM 0 HD21 ASN A 17 31.143 -0.154 5.425 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.525 -1.404 6.614 1.00 0.00 H new ATOM 258 N PRO A 18 30.220 -4.174 9.039 1.00 0.00 N ATOM 259 CA PRO A 18 30.349 -4.064 10.518 1.00 0.00 C ATOM 260 C PRO A 18 31.780 -4.371 10.936 1.00 0.00 C ATOM 261 O PRO A 18 32.200 -4.112 12.051 1.00 0.00 O ATOM 262 CB PRO A 18 29.375 -5.115 11.059 1.00 0.00 C ATOM 263 CG PRO A 18 28.413 -5.378 9.944 1.00 0.00 C ATOM 264 CD PRO A 18 29.173 -5.127 8.646 1.00 0.00 C ATOM 0 HA PRO A 18 30.123 -3.067 10.897 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.900 -6.026 11.347 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.857 -4.751 11.946 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.043 -6.403 9.985 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.545 -4.723 10.018 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.598 -6.047 8.246 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.524 -4.714 7.874 1.00 0.00 H new ATOM 272 N ILE A 19 32.538 -4.888 10.015 1.00 0.00 N ATOM 273 CA ILE A 19 33.952 -5.189 10.298 1.00 0.00 C ATOM 274 C ILE A 19 34.726 -3.879 10.439 1.00 0.00 C ATOM 275 O ILE A 19 35.305 -3.604 11.473 1.00 0.00 O ATOM 276 CB ILE A 19 34.545 -6.028 9.156 1.00 0.00 C ATOM 277 CG1 ILE A 19 33.557 -7.131 8.752 1.00 0.00 C ATOM 278 CG2 ILE A 19 35.853 -6.679 9.617 1.00 0.00 C ATOM 279 CD1 ILE A 19 33.377 -7.124 7.234 1.00 0.00 C ATOM 0 H ILE A 19 32.229 -5.115 9.070 1.00 0.00 H new ATOM 0 HA ILE A 19 34.026 -5.756 11.226 1.00 0.00 H new ATOM 0 HB ILE A 19 34.737 -5.376 8.304 1.00 0.00 H new ATOM 0 HG12 ILE A 19 33.926 -8.103 9.081 1.00 0.00 H new ATOM 0 HG13 ILE A 19 32.597 -6.972 9.243 1.00 0.00 H new ATOM 0 HG21 ILE A 19 36.270 -7.273 8.804 1.00 0.00 H new ATOM 0 HG22 ILE A 19 36.564 -5.904 9.902 1.00 0.00 H new ATOM 0 HG23 ILE A 19 35.656 -7.324 10.474 1.00 0.00 H new ATOM 0 HD11 ILE A 19 32.675 -7.907 6.947 1.00 0.00 H new ATOM 0 HD12 ILE A 19 32.989 -6.156 6.918 1.00 0.00 H new ATOM 0 HD13 ILE A 19 34.338 -7.304 6.753 1.00 0.00 H new ATOM 291 N ILE A 20 34.763 -3.081 9.404 1.00 0.00 N ATOM 292 CA ILE A 20 35.539 -1.805 9.479 1.00 0.00 C ATOM 293 C ILE A 20 34.962 -0.766 8.510 1.00 0.00 C ATOM 294 O ILE A 20 34.665 0.346 8.894 1.00 0.00 O ATOM 295 CB ILE A 20 37.007 -2.068 9.116 1.00 0.00 C ATOM 296 CG1 ILE A 20 37.113 -3.306 8.221 1.00 0.00 C ATOM 297 CG2 ILE A 20 37.830 -2.302 10.386 1.00 0.00 C ATOM 298 CD1 ILE A 20 38.378 -3.207 7.375 1.00 0.00 C ATOM 0 H ILE A 20 34.293 -3.255 8.515 1.00 0.00 H new ATOM 0 HA ILE A 20 35.471 -1.420 10.497 1.00 0.00 H new ATOM 0 HB ILE A 20 37.392 -1.197 8.585 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.139 -4.209 8.831 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.236 -3.381 7.578 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.870 -2.488 10.117 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.772 -1.420 11.025 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.435 -3.165 10.922 1.00 0.00 H new ATOM 0 HD11 ILE A 20 38.458 -4.086 6.736 1.00 0.00 H new ATOM 0 HD12 ILE A 20 38.332 -2.311 6.756 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.249 -3.153 8.028 1.00 0.00 H new ATOM 310 N TYR A 21 34.877 -1.089 7.247 1.00 0.00 N ATOM 311 CA TYR A 21 34.409 -0.084 6.236 1.00 0.00 C ATOM 312 C TYR A 21 32.985 0.388 6.560 1.00 0.00 C ATOM 313 O TYR A 21 32.366 1.034 5.748 1.00 0.00 O ATOM 314 CB TYR A 21 34.440 -0.693 4.818 1.00 0.00 C ATOM 315 CG TYR A 21 34.848 -2.148 4.886 1.00 0.00 C ATOM 316 CD1 TYR A 21 36.204 -2.488 4.929 1.00 0.00 C ATOM 317 CD2 TYR A 21 33.875 -3.153 4.910 1.00 0.00 C ATOM 318 CE1 TYR A 21 36.587 -3.832 4.995 1.00 0.00 C ATOM 319 CE2 TYR A 21 34.257 -4.496 4.976 1.00 0.00 C ATOM 320 CZ TYR A 21 35.614 -4.836 5.017 1.00 0.00 C ATOM 321 OH TYR A 21 35.991 -6.159 5.079 1.00 0.00 O ATOM 0 H TYR A 21 35.111 -2.006 6.867 1.00 0.00 H new ATOM 0 HA TYR A 21 35.083 0.772 6.274 1.00 0.00 H new ATOM 0 HB2 TYR A 21 33.458 -0.604 4.354 1.00 0.00 H new ATOM 0 HB3 TYR A 21 35.140 -0.140 4.191 1.00 0.00 H new ATOM 0 HD1 TYR A 21 36.956 -1.713 4.911 1.00 0.00 H new ATOM 0 HD2 TYR A 21 32.828 -2.891 4.878 1.00 0.00 H new ATOM 0 HE1 TYR A 21 37.634 -4.094 5.029 1.00 0.00 H new ATOM 0 HE2 TYR A 21 33.505 -5.271 4.995 1.00 0.00 H new ATOM 0 HH TYR A 21 36.841 -6.235 5.560 1.00 0.00 H new ATOM 331 N ALA A 22 32.468 0.049 7.728 1.00 0.00 N ATOM 332 CA ALA A 22 31.072 0.445 8.134 1.00 0.00 C ATOM 333 C ALA A 22 30.456 1.428 7.133 1.00 0.00 C ATOM 334 O ALA A 22 29.584 1.076 6.366 1.00 0.00 O ATOM 335 CB ALA A 22 31.112 1.097 9.518 1.00 0.00 C ATOM 0 H ALA A 22 32.967 -0.497 8.430 1.00 0.00 H new ATOM 0 HA ALA A 22 30.457 -0.454 8.155 1.00 0.00 H new ATOM 0 HB1 ALA A 22 30.103 1.384 9.814 1.00 0.00 H new ATOM 0 HB2 ALA A 22 31.515 0.389 10.242 1.00 0.00 H new ATOM 0 HB3 ALA A 22 31.747 1.983 9.485 1.00 0.00 H new ATOM 341 N LEU A 23 30.939 2.638 7.105 1.00 0.00 N ATOM 342 CA LEU A 23 30.427 3.633 6.122 1.00 0.00 C ATOM 343 C LEU A 23 31.572 4.572 5.764 1.00 0.00 C ATOM 344 O LEU A 23 32.077 4.559 4.658 1.00 0.00 O ATOM 345 CB LEU A 23 29.278 4.437 6.748 1.00 0.00 C ATOM 346 CG LEU A 23 28.070 3.521 6.987 1.00 0.00 C ATOM 347 CD1 LEU A 23 27.999 3.120 8.465 1.00 0.00 C ATOM 348 CD2 LEU A 23 26.784 4.256 6.596 1.00 0.00 C ATOM 0 H LEU A 23 31.672 2.983 7.725 1.00 0.00 H new ATOM 0 HA LEU A 23 30.055 3.128 5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.603 4.879 7.690 1.00 0.00 H new ATOM 0 HB3 LEU A 23 28.997 5.260 6.090 1.00 0.00 H new ATOM 0 HG LEU A 23 28.179 2.624 6.378 1.00 0.00 H new ATOM 0 HD11 LEU A 23 27.139 2.470 8.625 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.910 2.590 8.742 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.897 4.014 9.080 1.00 0.00 H new ATOM 0 HD21 LEU A 23 25.927 3.605 6.766 1.00 0.00 H new ATOM 0 HD22 LEU A 23 26.681 5.157 7.201 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.828 4.530 5.542 1.00 0.00 H new ATOM 360 N ARG A 24 32.003 5.347 6.722 1.00 0.00 N ATOM 361 CA ARG A 24 33.147 6.284 6.521 1.00 0.00 C ATOM 362 C ARG A 24 34.114 5.731 5.473 1.00 0.00 C ATOM 363 O ARG A 24 34.493 6.414 4.540 1.00 0.00 O ATOM 364 CB ARG A 24 33.882 6.440 7.860 1.00 0.00 C ATOM 365 CG ARG A 24 35.105 7.348 7.697 1.00 0.00 C ATOM 366 CD ARG A 24 34.652 8.794 7.477 1.00 0.00 C ATOM 367 NE ARG A 24 34.504 9.052 6.014 1.00 0.00 N ATOM 368 CZ ARG A 24 35.560 9.081 5.240 1.00 0.00 C ATOM 369 NH1 ARG A 24 36.745 8.880 5.754 1.00 0.00 N ATOM 370 NH2 ARG A 24 35.429 9.317 3.961 1.00 0.00 N ATOM 0 H ARG A 24 31.600 5.370 7.659 1.00 0.00 H new ATOM 0 HA ARG A 24 32.774 7.247 6.172 1.00 0.00 H new ATOM 0 HB2 ARG A 24 33.207 6.860 8.606 1.00 0.00 H new ATOM 0 HB3 ARG A 24 34.194 5.462 8.227 1.00 0.00 H new ATOM 0 HG2 ARG A 24 35.736 7.286 8.584 1.00 0.00 H new ATOM 0 HG3 ARG A 24 35.708 7.014 6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 24 33.705 8.971 7.986 1.00 0.00 H new ATOM 0 HD3 ARG A 24 35.379 9.483 7.907 1.00 0.00 H new ATOM 0 HE ARG A 24 33.578 9.206 5.616 1.00 0.00 H new ATOM 0 HH11 ARG A 24 36.844 8.702 6.753 1.00 0.00 H new ATOM 0 HH12 ARG A 24 37.571 8.901 5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.503 9.479 3.564 1.00 0.00 H new ATOM 0 HH22 ARG A 24 36.252 9.339 3.360 1.00 0.00 H new ATOM 384 N SER A 25 34.588 4.537 5.672 1.00 0.00 N ATOM 385 CA SER A 25 35.613 3.986 4.750 1.00 0.00 C ATOM 386 C SER A 25 35.028 2.831 3.929 1.00 0.00 C ATOM 387 O SER A 25 35.743 2.138 3.229 1.00 0.00 O ATOM 388 CB SER A 25 36.811 3.512 5.574 1.00 0.00 C ATOM 389 OG SER A 25 37.947 3.379 4.734 1.00 0.00 O ATOM 0 H SER A 25 34.310 3.918 6.434 1.00 0.00 H new ATOM 0 HA SER A 25 35.935 4.759 4.053 1.00 0.00 H new ATOM 0 HB2 SER A 25 37.019 4.223 6.373 1.00 0.00 H new ATOM 0 HB3 SER A 25 36.584 2.557 6.048 1.00 0.00 H new ATOM 0 HG SER A 25 38.713 3.077 5.265 1.00 0.00 H new ATOM 395 N LYS A 26 33.727 2.732 3.848 1.00 0.00 N ATOM 396 CA LYS A 26 33.148 1.758 2.881 1.00 0.00 C ATOM 397 C LYS A 26 33.581 2.198 1.500 1.00 0.00 C ATOM 398 O LYS A 26 33.780 1.398 0.611 1.00 0.00 O ATOM 399 CB LYS A 26 31.618 1.757 2.950 1.00 0.00 C ATOM 400 CG LYS A 26 31.110 0.325 3.161 1.00 0.00 C ATOM 401 CD LYS A 26 31.426 -0.553 1.942 1.00 0.00 C ATOM 402 CE LYS A 26 31.795 -1.961 2.420 1.00 0.00 C ATOM 403 NZ LYS A 26 30.572 -2.809 2.481 1.00 0.00 N ATOM 0 H LYS A 26 33.055 3.270 4.396 1.00 0.00 H new ATOM 0 HA LYS A 26 33.494 0.751 3.114 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.281 2.396 3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.203 2.168 2.030 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.572 -0.102 4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.034 0.338 3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.564 -0.596 1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.249 -0.122 1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.524 -2.406 1.742 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.263 -1.910 3.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.733 -3.604 3.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.771 -2.240 2.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.356 -3.176 1.532 1.00 0.00 H new ATOM 417 N ASP A 27 33.753 3.475 1.333 1.00 0.00 N ATOM 418 CA ASP A 27 34.207 4.003 0.028 1.00 0.00 C ATOM 419 C ASP A 27 35.613 3.487 -0.263 1.00 0.00 C ATOM 420 O ASP A 27 35.878 2.924 -1.306 1.00 0.00 O ATOM 421 CB ASP A 27 34.234 5.526 0.074 1.00 0.00 C ATOM 422 CG ASP A 27 34.513 6.059 -1.326 1.00 0.00 C ATOM 423 OD1 ASP A 27 33.765 5.719 -2.227 1.00 0.00 O ATOM 424 OD2 ASP A 27 35.467 6.794 -1.483 1.00 0.00 O ATOM 0 H ASP A 27 33.596 4.180 2.053 1.00 0.00 H new ATOM 0 HA ASP A 27 33.522 3.674 -0.753 1.00 0.00 H new ATOM 0 HB2 ASP A 27 33.281 5.909 0.440 1.00 0.00 H new ATOM 0 HB3 ASP A 27 35.002 5.868 0.767 1.00 0.00 H new ATOM 429 N LEU A 28 36.513 3.663 0.665 1.00 0.00 N ATOM 430 CA LEU A 28 37.899 3.172 0.463 1.00 0.00 C ATOM 431 C LEU A 28 37.857 1.672 0.190 1.00 0.00 C ATOM 432 O LEU A 28 38.637 1.158 -0.568 1.00 0.00 O ATOM 433 CB LEU A 28 38.727 3.438 1.724 1.00 0.00 C ATOM 434 CG LEU A 28 39.340 4.845 1.674 1.00 0.00 C ATOM 435 CD1 LEU A 28 40.327 4.946 0.506 1.00 0.00 C ATOM 436 CD2 LEU A 28 38.236 5.890 1.489 1.00 0.00 C ATOM 0 H LEU A 28 36.344 4.128 1.557 1.00 0.00 H new ATOM 0 HA LEU A 28 38.354 3.690 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.097 3.340 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 28 39.518 2.693 1.812 1.00 0.00 H new ATOM 0 HG LEU A 28 39.865 5.030 2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.757 5.947 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.123 4.213 0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 28 39.804 4.750 -0.430 1.00 0.00 H new ATOM 0 HD21 LEU A 28 38.679 6.885 1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 28 37.705 5.697 0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 28 37.537 5.833 2.324 1.00 0.00 H new ATOM 448 N ARG A 29 36.956 0.965 0.814 1.00 0.00 N ATOM 449 CA ARG A 29 36.878 -0.512 0.597 1.00 0.00 C ATOM 450 C ARG A 29 36.860 -0.817 -0.903 1.00 0.00 C ATOM 451 O ARG A 29 37.746 -1.466 -1.426 1.00 0.00 O ATOM 452 CB ARG A 29 35.601 -1.057 1.244 1.00 0.00 C ATOM 453 CG ARG A 29 35.435 -2.546 0.910 1.00 0.00 C ATOM 454 CD ARG A 29 36.187 -3.386 1.942 1.00 0.00 C ATOM 455 NE ARG A 29 37.020 -4.409 1.242 1.00 0.00 N ATOM 456 CZ ARG A 29 38.218 -4.714 1.681 1.00 0.00 C ATOM 457 NH1 ARG A 29 38.715 -4.113 2.727 1.00 0.00 N ATOM 458 NH2 ARG A 29 38.920 -5.622 1.067 1.00 0.00 N ATOM 0 H ARG A 29 36.269 1.344 1.466 1.00 0.00 H new ATOM 0 HA ARG A 29 37.748 -0.987 1.049 1.00 0.00 H new ATOM 0 HB2 ARG A 29 35.645 -0.921 2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 29 34.736 -0.498 0.888 1.00 0.00 H new ATOM 0 HG2 ARG A 29 34.378 -2.814 0.908 1.00 0.00 H new ATOM 0 HG3 ARG A 29 35.818 -2.750 -0.090 1.00 0.00 H new ATOM 0 HD2 ARG A 29 36.820 -2.745 2.556 1.00 0.00 H new ATOM 0 HD3 ARG A 29 35.481 -3.874 2.613 1.00 0.00 H new ATOM 0 HE ARG A 29 36.653 -4.876 0.413 1.00 0.00 H new ATOM 0 HH11 ARG A 29 38.171 -3.399 3.211 1.00 0.00 H new ATOM 0 HH12 ARG A 29 39.647 -4.357 3.060 1.00 0.00 H new ATOM 0 HH21 ARG A 29 38.538 -6.094 0.247 1.00 0.00 H new ATOM 0 HH22 ARG A 29 39.852 -5.862 1.406 1.00 0.00 H new ATOM 472 N HIS A 30 35.840 -0.393 -1.594 1.00 0.00 N ATOM 473 CA HIS A 30 35.757 -0.705 -3.048 1.00 0.00 C ATOM 474 C HIS A 30 36.765 0.159 -3.799 1.00 0.00 C ATOM 475 O HIS A 30 37.558 -0.337 -4.574 1.00 0.00 O ATOM 476 CB HIS A 30 34.344 -0.433 -3.567 1.00 0.00 C ATOM 477 CG HIS A 30 34.052 1.040 -3.491 1.00 0.00 C ATOM 478 ND1 HIS A 30 34.155 1.862 -4.602 1.00 0.00 N ATOM 479 CD2 HIS A 30 33.687 1.859 -2.447 1.00 0.00 C ATOM 480 CE1 HIS A 30 33.862 3.115 -4.212 1.00 0.00 C ATOM 481 NE2 HIS A 30 33.571 3.170 -2.912 1.00 0.00 N ATOM 0 H HIS A 30 35.064 0.153 -1.218 1.00 0.00 H new ATOM 0 HA HIS A 30 35.986 -1.759 -3.208 1.00 0.00 H new ATOM 0 HB2 HIS A 30 34.251 -0.779 -4.596 1.00 0.00 H new ATOM 0 HB3 HIS A 30 33.616 -0.989 -2.977 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.517 1.538 -1.430 1.00 0.00 H new ATOM 0 HE1 HIS A 30 33.862 3.971 -4.870 1.00 0.00 H new ATOM 0 HE2 HIS A 30 33.317 3.996 -2.371 1.00 0.00 H new ATOM 490 N ALA A 31 36.791 1.436 -3.529 1.00 0.00 N ATOM 491 CA ALA A 31 37.809 2.304 -4.183 1.00 0.00 C ATOM 492 C ALA A 31 39.181 1.670 -3.975 1.00 0.00 C ATOM 493 O ALA A 31 40.039 1.709 -4.819 1.00 0.00 O ATOM 494 CB ALA A 31 37.786 3.701 -3.559 1.00 0.00 C ATOM 0 H ALA A 31 36.156 1.912 -2.888 1.00 0.00 H new ATOM 0 HA ALA A 31 37.592 2.397 -5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 31 38.534 4.328 -4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 31 36.799 4.143 -3.693 1.00 0.00 H new ATOM 0 HB3 ALA A 31 38.009 3.628 -2.495 1.00 0.00 H new ATOM 500 N PHE A 32 39.357 0.991 -2.901 1.00 0.00 N ATOM 501 CA PHE A 32 40.624 0.256 -2.705 1.00 0.00 C ATOM 502 C PHE A 32 40.646 -0.923 -3.670 1.00 0.00 C ATOM 503 O PHE A 32 41.436 -0.966 -4.591 1.00 0.00 O ATOM 504 CB PHE A 32 40.676 -0.232 -1.270 1.00 0.00 C ATOM 505 CG PHE A 32 41.865 -1.138 -1.060 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.147 -0.699 -1.403 1.00 0.00 C ATOM 507 CD2 PHE A 32 41.685 -2.414 -0.513 1.00 0.00 C ATOM 508 CE1 PHE A 32 44.251 -1.534 -1.203 1.00 0.00 C ATOM 509 CE2 PHE A 32 42.788 -3.248 -0.310 1.00 0.00 C ATOM 510 CZ PHE A 32 44.071 -2.809 -0.656 1.00 0.00 C ATOM 0 H PHE A 32 38.680 0.908 -2.142 1.00 0.00 H new ATOM 0 HA PHE A 32 41.487 0.894 -2.897 1.00 0.00 H new ATOM 0 HB2 PHE A 32 40.737 0.620 -0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 32 39.757 -0.767 -1.028 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.285 0.286 -1.823 1.00 0.00 H new ATOM 0 HD2 PHE A 32 40.695 -2.754 -0.248 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.241 -1.195 -1.470 1.00 0.00 H new ATOM 0 HE2 PHE A 32 42.650 -4.232 0.114 1.00 0.00 H new ATOM 0 HZ PHE A 32 44.923 -3.455 -0.501 1.00 0.00 H new ATOM 520 N ARG A 33 39.746 -1.848 -3.503 1.00 0.00 N ATOM 521 CA ARG A 33 39.673 -2.998 -4.444 1.00 0.00 C ATOM 522 C ARG A 33 38.990 -2.558 -5.739 1.00 0.00 C ATOM 523 O ARG A 33 38.067 -3.197 -6.214 1.00 0.00 O ATOM 524 CB ARG A 33 38.872 -4.125 -3.792 1.00 0.00 C ATOM 525 CG ARG A 33 39.693 -4.739 -2.655 1.00 0.00 C ATOM 526 CD ARG A 33 40.477 -5.940 -3.187 1.00 0.00 C ATOM 527 NE ARG A 33 41.591 -5.451 -4.057 1.00 0.00 N ATOM 528 CZ ARG A 33 42.768 -5.191 -3.543 1.00 0.00 C ATOM 529 NH1 ARG A 33 42.973 -5.354 -2.263 1.00 0.00 N ATOM 530 NH2 ARG A 33 43.732 -4.756 -4.307 1.00 0.00 N ATOM 0 H ARG A 33 39.055 -1.858 -2.753 1.00 0.00 H new ATOM 0 HA ARG A 33 40.678 -3.351 -4.675 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.928 -3.740 -3.407 1.00 0.00 H new ATOM 0 HB3 ARG A 33 38.627 -4.887 -4.532 1.00 0.00 H new ATOM 0 HG2 ARG A 33 40.377 -3.997 -2.244 1.00 0.00 H new ATOM 0 HG3 ARG A 33 39.035 -5.050 -1.843 1.00 0.00 H new ATOM 0 HD2 ARG A 33 40.876 -6.525 -2.359 1.00 0.00 H new ATOM 0 HD3 ARG A 33 39.818 -6.598 -3.754 1.00 0.00 H new ATOM 0 HE ARG A 33 41.434 -5.319 -5.056 1.00 0.00 H new ATOM 0 HH11 ARG A 33 42.217 -5.684 -1.663 1.00 0.00 H new ATOM 0 HH12 ARG A 33 43.889 -5.151 -1.863 1.00 0.00 H new ATOM 0 HH21 ARG A 33 43.570 -4.618 -5.305 1.00 0.00 H new ATOM 0 HH22 ARG A 33 44.648 -4.554 -3.907 1.00 0.00 H new ATOM 544 N SER A 34 39.439 -1.479 -6.318 1.00 0.00 N ATOM 545 CA SER A 34 38.821 -0.999 -7.588 1.00 0.00 C ATOM 546 C SER A 34 39.476 0.314 -8.041 1.00 0.00 C ATOM 547 O SER A 34 39.331 0.721 -9.178 1.00 0.00 O ATOM 548 CB SER A 34 37.323 -0.758 -7.372 1.00 0.00 C ATOM 549 OG SER A 34 36.588 -1.334 -8.447 1.00 0.00 O ATOM 0 H SER A 34 40.208 -0.908 -5.967 1.00 0.00 H new ATOM 0 HA SER A 34 38.971 -1.759 -8.355 1.00 0.00 H new ATOM 0 HB2 SER A 34 37.006 -1.196 -6.425 1.00 0.00 H new ATOM 0 HB3 SER A 34 37.121 0.311 -7.312 1.00 0.00 H new ATOM 0 HG SER A 34 35.630 -1.181 -8.307 1.00 0.00 H new ATOM 555 N MET A 35 40.095 1.035 -7.146 1.00 0.00 N ATOM 556 CA MET A 35 40.637 2.381 -7.508 1.00 0.00 C ATOM 557 C MET A 35 42.038 2.563 -6.921 1.00 0.00 C ATOM 558 O MET A 35 42.942 3.028 -7.589 1.00 0.00 O ATOM 559 CB MET A 35 39.716 3.465 -6.935 1.00 0.00 C ATOM 560 CG MET A 35 38.350 3.396 -7.627 1.00 0.00 C ATOM 561 SD MET A 35 38.562 3.670 -9.405 1.00 0.00 S ATOM 562 CE MET A 35 37.816 5.317 -9.482 1.00 0.00 C ATOM 0 H MET A 35 40.250 0.752 -6.178 1.00 0.00 H new ATOM 0 HA MET A 35 40.688 2.462 -8.594 1.00 0.00 H new ATOM 0 HB2 MET A 35 39.598 3.326 -5.860 1.00 0.00 H new ATOM 0 HB3 MET A 35 40.160 4.449 -7.082 1.00 0.00 H new ATOM 0 HG2 MET A 35 37.889 2.424 -7.450 1.00 0.00 H new ATOM 0 HG3 MET A 35 37.680 4.148 -7.209 1.00 0.00 H new ATOM 0 HE1 MET A 35 37.843 5.681 -10.509 1.00 0.00 H new ATOM 0 HE2 MET A 35 36.781 5.264 -9.143 1.00 0.00 H new ATOM 0 HE3 MET A 35 38.373 5.999 -8.840 1.00 0.00 H new ATOM 572 N PHE A 36 42.196 2.306 -5.653 1.00 0.00 N ATOM 573 CA PHE A 36 43.504 2.582 -4.999 1.00 0.00 C ATOM 574 C PHE A 36 44.609 1.812 -5.721 1.00 0.00 C ATOM 575 O PHE A 36 44.596 0.599 -5.771 1.00 0.00 O ATOM 576 CB PHE A 36 43.461 2.153 -3.534 1.00 0.00 C ATOM 577 CG PHE A 36 44.493 2.931 -2.749 1.00 0.00 C ATOM 578 CD1 PHE A 36 44.272 4.283 -2.455 1.00 0.00 C ATOM 579 CD2 PHE A 36 45.666 2.302 -2.309 1.00 0.00 C ATOM 580 CE1 PHE A 36 45.221 5.005 -1.724 1.00 0.00 C ATOM 581 CE2 PHE A 36 46.616 3.026 -1.576 1.00 0.00 C ATOM 582 CZ PHE A 36 46.393 4.376 -1.284 1.00 0.00 C ATOM 0 H PHE A 36 41.477 1.917 -5.042 1.00 0.00 H new ATOM 0 HA PHE A 36 43.707 3.652 -5.051 1.00 0.00 H new ATOM 0 HB2 PHE A 36 42.467 2.328 -3.122 1.00 0.00 H new ATOM 0 HB3 PHE A 36 43.656 1.084 -3.451 1.00 0.00 H new ATOM 0 HD1 PHE A 36 43.368 4.768 -2.793 1.00 0.00 H new ATOM 0 HD2 PHE A 36 45.838 1.260 -2.535 1.00 0.00 H new ATOM 0 HE1 PHE A 36 45.050 6.047 -1.499 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.520 2.542 -1.237 1.00 0.00 H new ATOM 0 HZ PHE A 36 47.125 4.934 -0.719 1.00 0.00 H new ATOM 592 N PRO A 37 45.575 2.515 -6.247 1.00 0.00 N ATOM 593 CA PRO A 37 46.734 1.901 -6.951 1.00 0.00 C ATOM 594 C PRO A 37 47.816 1.496 -5.965 1.00 0.00 C ATOM 595 O PRO A 37 48.541 0.541 -6.168 1.00 0.00 O ATOM 596 CB PRO A 37 47.239 3.043 -7.813 1.00 0.00 C ATOM 597 CG PRO A 37 47.004 4.244 -6.965 1.00 0.00 C ATOM 598 CD PRO A 37 45.682 3.986 -6.235 1.00 0.00 C ATOM 0 HA PRO A 37 46.467 1.001 -7.506 1.00 0.00 H new ATOM 0 HB2 PRO A 37 48.294 2.925 -8.059 1.00 0.00 H new ATOM 0 HB3 PRO A 37 46.697 3.105 -8.757 1.00 0.00 H new ATOM 0 HG2 PRO A 37 47.820 4.389 -6.257 1.00 0.00 H new ATOM 0 HG3 PRO A 37 46.945 5.147 -7.573 1.00 0.00 H new ATOM 0 HD2 PRO A 37 45.699 4.381 -5.219 1.00 0.00 H new ATOM 0 HD3 PRO A 37 44.841 4.456 -6.746 1.00 0.00 H new ATOM 606 N SER A 38 47.923 2.233 -4.891 1.00 0.00 N ATOM 607 CA SER A 38 48.945 1.917 -3.867 1.00 0.00 C ATOM 608 C SER A 38 50.335 2.081 -4.487 1.00 0.00 C ATOM 609 O SER A 38 51.138 1.164 -4.514 1.00 0.00 O ATOM 610 CB SER A 38 48.714 0.486 -3.396 1.00 0.00 C ATOM 611 OG SER A 38 48.222 0.502 -2.060 1.00 0.00 O ATOM 0 H SER A 38 47.340 3.044 -4.684 1.00 0.00 H new ATOM 0 HA SER A 38 48.873 2.589 -3.012 1.00 0.00 H new ATOM 0 HB2 SER A 38 48.001 -0.014 -4.052 1.00 0.00 H new ATOM 0 HB3 SER A 38 49.644 -0.080 -3.446 1.00 0.00 H new ATOM 0 HG SER A 38 47.427 1.073 -2.011 1.00 0.00 H new ATOM 617 N ALA A 39 50.629 3.260 -4.963 1.00 0.00 N ATOM 618 CA ALA A 39 51.969 3.522 -5.557 1.00 0.00 C ATOM 619 C ALA A 39 52.986 3.685 -4.429 1.00 0.00 C ATOM 620 O ALA A 39 52.659 3.536 -3.264 1.00 0.00 O ATOM 621 CB ALA A 39 51.920 4.809 -6.387 1.00 0.00 C ATOM 0 H ALA A 39 49.993 4.058 -4.965 1.00 0.00 H new ATOM 0 HA ALA A 39 52.256 2.690 -6.200 1.00 0.00 H new ATOM 0 HB1 ALA A 39 52.901 5.000 -6.821 1.00 0.00 H new ATOM 0 HB2 ALA A 39 51.185 4.700 -7.185 1.00 0.00 H new ATOM 0 HB3 ALA A 39 51.638 5.645 -5.746 1.00 0.00 H new ATOM 627 N GLU A 40 54.205 4.009 -4.754 1.00 0.00 N ATOM 628 CA GLU A 40 55.234 4.199 -3.695 1.00 0.00 C ATOM 629 C GLU A 40 54.907 5.459 -2.894 1.00 0.00 C ATOM 630 O GLU A 40 54.727 6.498 -3.502 1.00 0.00 O ATOM 631 CB GLU A 40 56.614 4.352 -4.338 1.00 0.00 C ATOM 632 CG GLU A 40 56.928 3.113 -5.182 1.00 0.00 C ATOM 633 CD GLU A 40 57.821 3.508 -6.351 1.00 0.00 C ATOM 634 OE1 GLU A 40 59.022 3.492 -6.181 1.00 0.00 O ATOM 635 OE2 GLU A 40 57.291 3.836 -7.396 1.00 0.00 O ATOM 636 OXT GLU A 40 54.838 5.365 -1.687 1.00 0.00 O ATOM 0 H GLU A 40 54.534 4.151 -5.709 1.00 0.00 H new ATOM 0 HA GLU A 40 55.238 3.332 -3.034 1.00 0.00 H new ATOM 0 HB2 GLU A 40 56.638 5.245 -4.962 1.00 0.00 H new ATOM 0 HB3 GLU A 40 57.373 4.481 -3.567 1.00 0.00 H new ATOM 0 HG2 GLU A 40 57.424 2.359 -4.570 1.00 0.00 H new ATOM 0 HG3 GLU A 40 56.004 2.667 -5.551 1.00 0.00 H new TER 643 GLU A 40