USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=13 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+ -109:sc= 0.63 (180deg=0.00791) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.193 USER MOD Single : A 7 SER OG : rot 110:sc= 1.08 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) USER MOD Single : A 14 SER OG : rot -42:sc= 1.09 USER MOD Single : A 15 THR OG1 : rot -111:sc= 0.933 USER MOD Single : A 17 ASN : amide:sc= -15.7! C(o=-16!,f=-13!) USER MOD Single : A 21 TYR OH : rot 151:sc= -0.457! USER MOD Single : A 25 SER OG : rot 51:sc= 0.124 USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= -0.18! (180deg=-2.03!) USER MOD Single : A 30 HIS : no HE2:sc= -2.13 K(o=-2.1,f=-3) USER MOD Single : A 34 SER OG : rot -28:sc= 0.339 USER MOD Single : A 35 MET CE :methyl -111:sc=-0.00642 (180deg=-0.0625) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 23.392 11.267 -5.761 1.00 0.00 N ATOM 2 CA THR A 1 22.563 10.089 -6.118 1.00 0.00 C ATOM 3 C THR A 1 22.266 9.272 -4.852 1.00 0.00 C ATOM 4 O THR A 1 22.574 8.094 -4.769 1.00 0.00 O ATOM 5 CB THR A 1 23.337 9.233 -7.129 1.00 0.00 C ATOM 6 OG1 THR A 1 24.481 9.953 -7.576 1.00 0.00 O ATOM 7 CG2 THR A 1 22.445 8.899 -8.327 1.00 0.00 C ATOM 0 H1 THR A 1 22.820 12.132 -5.842 1.00 0.00 H new ATOM 0 H2 THR A 1 23.733 11.168 -4.784 1.00 0.00 H new ATOM 0 H3 THR A 1 24.205 11.328 -6.407 1.00 0.00 H new ATOM 0 HA THR A 1 21.619 10.410 -6.559 1.00 0.00 H new ATOM 0 HB THR A 1 23.648 8.305 -6.649 1.00 0.00 H new ATOM 0 HG1 THR A 1 24.979 9.408 -8.221 1.00 0.00 H new ATOM 0 HG21 THR A 1 23.004 8.291 -9.039 1.00 0.00 H new ATOM 0 HG22 THR A 1 21.570 8.346 -7.986 1.00 0.00 H new ATOM 0 HG23 THR A 1 22.125 9.822 -8.811 1.00 0.00 H new ATOM 17 N VAL A 2 21.668 9.884 -3.863 1.00 0.00 N ATOM 18 CA VAL A 2 21.350 9.148 -2.606 1.00 0.00 C ATOM 19 C VAL A 2 20.613 7.848 -2.944 1.00 0.00 C ATOM 20 O VAL A 2 20.808 6.834 -2.310 1.00 0.00 O ATOM 21 CB VAL A 2 20.472 10.027 -1.704 1.00 0.00 C ATOM 22 CG1 VAL A 2 21.257 11.266 -1.262 1.00 0.00 C ATOM 23 CG2 VAL A 2 19.220 10.471 -2.471 1.00 0.00 C ATOM 0 H VAL A 2 21.386 10.864 -3.873 1.00 0.00 H new ATOM 0 HA VAL A 2 22.275 8.908 -2.081 1.00 0.00 H new ATOM 0 HB VAL A 2 20.178 9.450 -0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 2 20.629 11.886 -0.622 1.00 0.00 H new ATOM 0 HG12 VAL A 2 22.144 10.957 -0.709 1.00 0.00 H new ATOM 0 HG13 VAL A 2 21.558 11.838 -2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 2 18.600 11.094 -1.826 1.00 0.00 H new ATOM 0 HG22 VAL A 2 19.516 11.041 -3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 2 18.653 9.593 -2.781 1.00 0.00 H new ATOM 33 N PHE A 3 19.784 7.869 -3.954 1.00 0.00 N ATOM 34 CA PHE A 3 19.053 6.626 -4.349 1.00 0.00 C ATOM 35 C PHE A 3 20.073 5.522 -4.614 1.00 0.00 C ATOM 36 O PHE A 3 20.024 4.458 -4.025 1.00 0.00 O ATOM 37 CB PHE A 3 18.217 6.871 -5.619 1.00 0.00 C ATOM 38 CG PHE A 3 18.346 8.311 -6.066 1.00 0.00 C ATOM 39 CD1 PHE A 3 17.793 9.338 -5.290 1.00 0.00 C ATOM 40 CD2 PHE A 3 19.019 8.620 -7.254 1.00 0.00 C ATOM 41 CE1 PHE A 3 17.915 10.669 -5.703 1.00 0.00 C ATOM 42 CE2 PHE A 3 19.141 9.952 -7.666 1.00 0.00 C ATOM 43 CZ PHE A 3 18.589 10.976 -6.890 1.00 0.00 C ATOM 0 H PHE A 3 19.581 8.691 -4.523 1.00 0.00 H new ATOM 0 HA PHE A 3 18.379 6.333 -3.544 1.00 0.00 H new ATOM 0 HB2 PHE A 3 18.550 6.205 -6.415 1.00 0.00 H new ATOM 0 HB3 PHE A 3 17.171 6.636 -5.424 1.00 0.00 H new ATOM 0 HD1 PHE A 3 17.273 9.102 -4.373 1.00 0.00 H new ATOM 0 HD2 PHE A 3 19.445 7.829 -7.854 1.00 0.00 H new ATOM 0 HE1 PHE A 3 17.488 11.461 -5.105 1.00 0.00 H new ATOM 0 HE2 PHE A 3 19.661 10.189 -8.582 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.683 12.004 -7.207 1.00 0.00 H new ATOM 53 N ALA A 4 21.029 5.786 -5.460 1.00 0.00 N ATOM 54 CA ALA A 4 22.089 4.775 -5.719 1.00 0.00 C ATOM 55 C ALA A 4 22.826 4.491 -4.413 1.00 0.00 C ATOM 56 O ALA A 4 23.079 3.354 -4.067 1.00 0.00 O ATOM 57 CB ALA A 4 23.080 5.314 -6.753 1.00 0.00 C ATOM 0 H ALA A 4 21.121 6.657 -5.982 1.00 0.00 H new ATOM 0 HA ALA A 4 21.637 3.860 -6.102 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.854 4.569 -6.938 1.00 0.00 H new ATOM 0 HB2 ALA A 4 22.554 5.530 -7.683 1.00 0.00 H new ATOM 0 HB3 ALA A 4 23.539 6.228 -6.375 1.00 0.00 H new ATOM 63 N PHE A 5 23.161 5.522 -3.683 1.00 0.00 N ATOM 64 CA PHE A 5 23.878 5.329 -2.388 1.00 0.00 C ATOM 65 C PHE A 5 23.078 4.387 -1.495 1.00 0.00 C ATOM 66 O PHE A 5 23.507 3.295 -1.205 1.00 0.00 O ATOM 67 CB PHE A 5 24.044 6.679 -1.683 1.00 0.00 C ATOM 68 CG PHE A 5 25.269 6.644 -0.797 1.00 0.00 C ATOM 69 CD1 PHE A 5 25.277 5.851 0.357 1.00 0.00 C ATOM 70 CD2 PHE A 5 26.394 7.407 -1.128 1.00 0.00 C ATOM 71 CE1 PHE A 5 26.409 5.823 1.178 1.00 0.00 C ATOM 72 CE2 PHE A 5 27.527 7.379 -0.306 1.00 0.00 C ATOM 73 CZ PHE A 5 27.535 6.587 0.847 1.00 0.00 C ATOM 0 H PHE A 5 22.968 6.493 -3.929 1.00 0.00 H new ATOM 0 HA PHE A 5 24.860 4.899 -2.583 1.00 0.00 H new ATOM 0 HB2 PHE A 5 24.139 7.476 -2.420 1.00 0.00 H new ATOM 0 HB3 PHE A 5 23.159 6.900 -1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 5 24.409 5.261 0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 5 26.388 8.018 -2.018 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.415 5.212 2.068 1.00 0.00 H new ATOM 0 HE2 PHE A 5 28.395 7.969 -0.562 1.00 0.00 H new ATOM 0 HZ PHE A 5 28.409 6.565 1.481 1.00 0.00 H new ATOM 83 N ALA A 6 21.927 4.809 -1.045 1.00 0.00 N ATOM 84 CA ALA A 6 21.097 3.946 -0.151 1.00 0.00 C ATOM 85 C ALA A 6 21.040 2.527 -0.717 1.00 0.00 C ATOM 86 O ALA A 6 21.223 1.554 -0.009 1.00 0.00 O ATOM 87 CB ALA A 6 19.678 4.513 -0.064 1.00 0.00 C ATOM 0 H ALA A 6 21.522 5.720 -1.259 1.00 0.00 H new ATOM 0 HA ALA A 6 21.543 3.924 0.843 1.00 0.00 H new ATOM 0 HB1 ALA A 6 19.074 3.883 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.714 5.524 0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.234 4.536 -1.059 1.00 0.00 H new ATOM 93 N SER A 7 20.798 2.406 -1.990 1.00 0.00 N ATOM 94 CA SER A 7 20.740 1.059 -2.618 1.00 0.00 C ATOM 95 C SER A 7 22.075 0.341 -2.407 1.00 0.00 C ATOM 96 O SER A 7 22.140 -0.717 -1.806 1.00 0.00 O ATOM 97 CB SER A 7 20.478 1.230 -4.110 1.00 0.00 C ATOM 98 OG SER A 7 19.393 2.140 -4.291 1.00 0.00 O ATOM 0 H SER A 7 20.637 3.187 -2.626 1.00 0.00 H new ATOM 0 HA SER A 7 19.943 0.468 -2.167 1.00 0.00 H new ATOM 0 HB2 SER A 7 21.372 1.606 -4.608 1.00 0.00 H new ATOM 0 HB3 SER A 7 20.241 0.267 -4.563 1.00 0.00 H new ATOM 0 HG SER A 7 19.729 2.978 -4.672 1.00 0.00 H new ATOM 104 N MET A 8 23.144 0.932 -2.856 1.00 0.00 N ATOM 105 CA MET A 8 24.483 0.322 -2.643 1.00 0.00 C ATOM 106 C MET A 8 24.720 0.180 -1.145 1.00 0.00 C ATOM 107 O MET A 8 25.457 -0.672 -0.697 1.00 0.00 O ATOM 108 CB MET A 8 25.554 1.237 -3.240 1.00 0.00 C ATOM 109 CG MET A 8 26.041 0.660 -4.573 1.00 0.00 C ATOM 110 SD MET A 8 26.767 1.986 -5.571 1.00 0.00 S ATOM 111 CE MET A 8 27.675 0.936 -6.735 1.00 0.00 C ATOM 0 H MET A 8 23.148 1.816 -3.364 1.00 0.00 H new ATOM 0 HA MET A 8 24.531 -0.655 -3.123 1.00 0.00 H new ATOM 0 HB2 MET A 8 25.148 2.237 -3.392 1.00 0.00 H new ATOM 0 HB3 MET A 8 26.390 1.334 -2.548 1.00 0.00 H new ATOM 0 HG2 MET A 8 26.779 -0.123 -4.396 1.00 0.00 H new ATOM 0 HG3 MET A 8 25.210 0.200 -5.108 1.00 0.00 H new ATOM 0 HE1 MET A 8 28.205 1.562 -7.453 1.00 0.00 H new ATOM 0 HE2 MET A 8 28.392 0.323 -6.189 1.00 0.00 H new ATOM 0 HE3 MET A 8 26.975 0.290 -7.265 1.00 0.00 H new ATOM 121 N LEU A 9 24.091 1.012 -0.376 1.00 0.00 N ATOM 122 CA LEU A 9 24.256 0.950 1.096 1.00 0.00 C ATOM 123 C LEU A 9 23.665 -0.364 1.598 1.00 0.00 C ATOM 124 O LEU A 9 24.370 -1.228 2.083 1.00 0.00 O ATOM 125 CB LEU A 9 23.521 2.136 1.730 1.00 0.00 C ATOM 126 CG LEU A 9 24.336 2.693 2.903 1.00 0.00 C ATOM 127 CD1 LEU A 9 23.666 3.961 3.434 1.00 0.00 C ATOM 128 CD2 LEU A 9 24.408 1.650 4.023 1.00 0.00 C ATOM 0 H LEU A 9 23.461 1.742 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 9 25.311 0.999 1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.361 2.916 0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 9 22.537 1.821 2.077 1.00 0.00 H new ATOM 0 HG LEU A 9 25.344 2.928 2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 9 24.246 4.357 4.268 1.00 0.00 H new ATOM 0 HD12 LEU A 9 23.617 4.706 2.640 1.00 0.00 H new ATOM 0 HD13 LEU A 9 22.657 3.725 3.773 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.988 2.049 4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.400 1.412 4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.887 0.746 3.648 1.00 0.00 H new ATOM 140 N CYS A 10 22.381 -0.540 1.447 1.00 0.00 N ATOM 141 CA CYS A 10 21.746 -1.818 1.880 1.00 0.00 C ATOM 142 C CYS A 10 22.495 -2.993 1.249 1.00 0.00 C ATOM 143 O CYS A 10 22.730 -4.006 1.881 1.00 0.00 O ATOM 144 CB CYS A 10 20.283 -1.845 1.426 1.00 0.00 C ATOM 145 SG CYS A 10 19.259 -0.960 2.628 1.00 0.00 S ATOM 0 H CYS A 10 21.744 0.146 1.042 1.00 0.00 H new ATOM 0 HA CYS A 10 21.789 -1.895 2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 10 20.188 -1.384 0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 10 19.940 -2.875 1.330 1.00 0.00 H new ATOM 0 HG CYS A 10 18.018 -0.982 2.240 1.00 0.00 H new ATOM 151 N LEU A 11 22.851 -2.871 0.001 1.00 0.00 N ATOM 152 CA LEU A 11 23.562 -3.983 -0.689 1.00 0.00 C ATOM 153 C LEU A 11 24.954 -4.161 -0.076 1.00 0.00 C ATOM 154 O LEU A 11 25.246 -5.169 0.540 1.00 0.00 O ATOM 155 CB LEU A 11 23.685 -3.654 -2.183 1.00 0.00 C ATOM 156 CG LEU A 11 23.527 -4.933 -3.013 1.00 0.00 C ATOM 157 CD1 LEU A 11 23.197 -4.568 -4.461 1.00 0.00 C ATOM 158 CD2 LEU A 11 24.831 -5.731 -2.978 1.00 0.00 C ATOM 0 H LEU A 11 22.679 -2.046 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 11 23.001 -4.910 -0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.923 -2.928 -2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.653 -3.196 -2.385 1.00 0.00 H new ATOM 0 HG LEU A 11 22.719 -5.534 -2.596 1.00 0.00 H new ATOM 0 HD11 LEU A 11 23.085 -5.479 -5.049 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.267 -4.001 -4.490 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.004 -3.964 -4.877 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.717 -6.640 -3.569 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.638 -5.127 -3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 11 25.068 -5.995 -1.947 1.00 0.00 H new ATOM 170 N LEU A 12 25.819 -3.198 -0.251 1.00 0.00 N ATOM 171 CA LEU A 12 27.201 -3.319 0.306 1.00 0.00 C ATOM 172 C LEU A 12 27.127 -3.615 1.801 1.00 0.00 C ATOM 173 O LEU A 12 28.044 -4.173 2.379 1.00 0.00 O ATOM 174 CB LEU A 12 27.967 -2.006 0.093 1.00 0.00 C ATOM 175 CG LEU A 12 28.395 -1.882 -1.373 1.00 0.00 C ATOM 176 CD1 LEU A 12 28.622 -0.411 -1.719 1.00 0.00 C ATOM 177 CD2 LEU A 12 29.697 -2.650 -1.597 1.00 0.00 C ATOM 0 H LEU A 12 25.630 -2.332 -0.755 1.00 0.00 H new ATOM 0 HA LEU A 12 27.719 -4.130 -0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.339 -1.160 0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 12 28.844 -1.977 0.740 1.00 0.00 H new ATOM 0 HG LEU A 12 27.611 -2.294 -2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 12 28.926 -0.325 -2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 12 27.698 0.146 -1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 12 29.404 -0.003 -1.078 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.998 -2.559 -2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 12 30.477 -2.238 -0.957 1.00 0.00 H new ATOM 0 HD23 LEU A 12 29.546 -3.702 -1.353 1.00 0.00 H new ATOM 189 N ASN A 13 26.070 -3.202 2.443 1.00 0.00 N ATOM 190 CA ASN A 13 25.964 -3.411 3.913 1.00 0.00 C ATOM 191 C ASN A 13 25.504 -4.833 4.201 1.00 0.00 C ATOM 192 O ASN A 13 26.111 -5.547 4.972 1.00 0.00 O ATOM 193 CB ASN A 13 24.950 -2.435 4.502 1.00 0.00 C ATOM 194 CG ASN A 13 24.907 -2.602 6.022 1.00 0.00 C ATOM 195 OD1 ASN A 13 24.008 -3.229 6.550 1.00 0.00 O ATOM 196 ND2 ASN A 13 25.850 -2.079 6.753 1.00 0.00 N ATOM 0 H ASN A 13 25.275 -2.729 2.013 1.00 0.00 H new ATOM 0 HA ASN A 13 26.942 -3.243 4.363 1.00 0.00 H new ATOM 0 HB2 ASN A 13 25.223 -1.411 4.245 1.00 0.00 H new ATOM 0 HB3 ASN A 13 23.963 -2.618 4.077 1.00 0.00 H new ATOM 0 HD21 ASN A 13 25.834 -2.196 7.766 1.00 0.00 H new ATOM 0 HD22 ASN A 13 26.605 -1.553 6.312 1.00 0.00 H new ATOM 203 N SER A 14 24.418 -5.241 3.617 1.00 0.00 N ATOM 204 CA SER A 14 23.887 -6.603 3.892 1.00 0.00 C ATOM 205 C SER A 14 24.719 -7.643 3.138 1.00 0.00 C ATOM 206 O SER A 14 24.246 -8.726 2.833 1.00 0.00 O ATOM 207 CB SER A 14 22.431 -6.673 3.435 1.00 0.00 C ATOM 208 OG SER A 14 21.924 -7.992 3.643 1.00 0.00 O ATOM 0 H SER A 14 23.871 -4.688 2.957 1.00 0.00 H new ATOM 0 HA SER A 14 23.944 -6.811 4.960 1.00 0.00 H new ATOM 0 HB2 SER A 14 21.831 -5.951 3.989 1.00 0.00 H new ATOM 0 HB3 SER A 14 22.358 -6.407 2.381 1.00 0.00 H new ATOM 0 HG SER A 14 22.602 -8.648 3.380 1.00 0.00 H new ATOM 214 N THR A 15 25.948 -7.331 2.833 1.00 0.00 N ATOM 215 CA THR A 15 26.806 -8.300 2.100 1.00 0.00 C ATOM 216 C THR A 15 28.182 -8.353 2.755 1.00 0.00 C ATOM 217 O THR A 15 28.575 -9.354 3.321 1.00 0.00 O ATOM 218 CB THR A 15 26.936 -7.843 0.649 1.00 0.00 C ATOM 219 OG1 THR A 15 27.239 -6.452 0.614 1.00 0.00 O ATOM 220 CG2 THR A 15 25.618 -8.095 -0.069 1.00 0.00 C ATOM 0 H THR A 15 26.395 -6.443 3.061 1.00 0.00 H new ATOM 0 HA THR A 15 26.360 -9.294 2.130 1.00 0.00 H new ATOM 0 HB THR A 15 27.736 -8.397 0.157 1.00 0.00 H new ATOM 0 HG1 THR A 15 26.472 -5.959 0.253 1.00 0.00 H new ATOM 0 HG21 THR A 15 25.701 -7.772 -1.107 1.00 0.00 H new ATOM 0 HG22 THR A 15 25.385 -9.159 -0.038 1.00 0.00 H new ATOM 0 HG23 THR A 15 24.823 -7.535 0.423 1.00 0.00 H new ATOM 228 N VAL A 16 28.921 -7.289 2.674 1.00 0.00 N ATOM 229 CA VAL A 16 30.279 -7.273 3.279 1.00 0.00 C ATOM 230 C VAL A 16 30.430 -6.017 4.111 1.00 0.00 C ATOM 231 O VAL A 16 30.990 -5.030 3.674 1.00 0.00 O ATOM 232 CB VAL A 16 31.335 -7.287 2.174 1.00 0.00 C ATOM 233 CG1 VAL A 16 32.594 -8.000 2.667 1.00 0.00 C ATOM 234 CG2 VAL A 16 30.796 -8.028 0.950 1.00 0.00 C ATOM 0 H VAL A 16 28.643 -6.423 2.212 1.00 0.00 H new ATOM 0 HA VAL A 16 30.412 -8.152 3.909 1.00 0.00 H new ATOM 0 HB VAL A 16 31.575 -6.258 1.906 1.00 0.00 H new ATOM 0 HG11 VAL A 16 33.342 -8.006 1.875 1.00 0.00 H new ATOM 0 HG12 VAL A 16 32.991 -7.477 3.537 1.00 0.00 H new ATOM 0 HG13 VAL A 16 32.347 -9.026 2.941 1.00 0.00 H new ATOM 0 HG21 VAL A 16 31.553 -8.035 0.166 1.00 0.00 H new ATOM 0 HG22 VAL A 16 30.549 -9.054 1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 16 29.900 -7.525 0.585 1.00 0.00 H new ATOM 244 N ASN A 17 29.910 -6.027 5.296 1.00 0.00 N ATOM 245 CA ASN A 17 30.008 -4.808 6.135 1.00 0.00 C ATOM 246 C ASN A 17 29.996 -5.151 7.618 1.00 0.00 C ATOM 247 O ASN A 17 30.803 -4.642 8.368 1.00 0.00 O ATOM 248 CB ASN A 17 28.836 -3.884 5.817 1.00 0.00 C ATOM 249 CG ASN A 17 29.362 -2.508 5.426 1.00 0.00 C ATOM 250 OD1 ASN A 17 28.747 -1.808 4.651 1.00 0.00 O ATOM 251 ND2 ASN A 17 30.489 -2.095 5.924 1.00 0.00 N ATOM 0 H ASN A 17 29.425 -6.817 5.720 1.00 0.00 H new ATOM 0 HA ASN A 17 30.953 -4.312 5.910 1.00 0.00 H new ATOM 0 HB2 ASN A 17 28.241 -4.301 5.005 1.00 0.00 H new ATOM 0 HB3 ASN A 17 28.180 -3.801 6.683 1.00 0.00 H new ATOM 0 HD21 ASN A 17 30.857 -1.180 5.663 1.00 0.00 H new ATOM 0 HD22 ASN A 17 31.005 -2.685 6.576 1.00 0.00 H new ATOM 258 N PRO A 18 29.085 -5.980 8.050 1.00 0.00 N ATOM 259 CA PRO A 18 28.973 -6.347 9.489 1.00 0.00 C ATOM 260 C PRO A 18 30.247 -7.024 9.983 1.00 0.00 C ATOM 261 O PRO A 18 30.312 -7.523 11.088 1.00 0.00 O ATOM 262 CB PRO A 18 27.787 -7.316 9.550 1.00 0.00 C ATOM 263 CG PRO A 18 27.054 -7.153 8.259 1.00 0.00 C ATOM 264 CD PRO A 18 28.073 -6.664 7.235 1.00 0.00 C ATOM 0 HA PRO A 18 28.829 -5.473 10.124 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.129 -8.343 9.677 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.140 -7.088 10.397 1.00 0.00 H new ATOM 0 HG2 PRO A 18 26.611 -8.098 7.944 1.00 0.00 H new ATOM 0 HG3 PRO A 18 26.238 -6.438 8.365 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.505 -7.492 6.673 1.00 0.00 H new ATOM 0 HD3 PRO A 18 27.619 -5.988 6.510 1.00 0.00 H new ATOM 272 N ILE A 19 31.253 -7.061 9.157 1.00 0.00 N ATOM 273 CA ILE A 19 32.512 -7.719 9.559 1.00 0.00 C ATOM 274 C ILE A 19 33.453 -6.665 10.146 1.00 0.00 C ATOM 275 O ILE A 19 33.644 -6.587 11.346 1.00 0.00 O ATOM 276 CB ILE A 19 33.176 -8.387 8.345 1.00 0.00 C ATOM 277 CG1 ILE A 19 32.112 -8.917 7.373 1.00 0.00 C ATOM 278 CG2 ILE A 19 34.039 -9.558 8.818 1.00 0.00 C ATOM 279 CD1 ILE A 19 32.443 -8.451 5.955 1.00 0.00 C ATOM 0 H ILE A 19 31.252 -6.661 8.219 1.00 0.00 H new ATOM 0 HA ILE A 19 32.299 -8.486 10.303 1.00 0.00 H new ATOM 0 HB ILE A 19 33.791 -7.646 7.834 1.00 0.00 H new ATOM 0 HG12 ILE A 19 32.079 -10.006 7.411 1.00 0.00 H new ATOM 0 HG13 ILE A 19 31.125 -8.557 7.665 1.00 0.00 H new ATOM 0 HG21 ILE A 19 34.511 -10.033 7.958 1.00 0.00 H new ATOM 0 HG22 ILE A 19 34.808 -9.192 9.498 1.00 0.00 H new ATOM 0 HG23 ILE A 19 33.414 -10.285 9.336 1.00 0.00 H new ATOM 0 HD11 ILE A 19 31.689 -8.826 5.263 1.00 0.00 H new ATOM 0 HD12 ILE A 19 32.454 -7.362 5.923 1.00 0.00 H new ATOM 0 HD13 ILE A 19 33.422 -8.833 5.666 1.00 0.00 H new ATOM 291 N ILE A 20 34.024 -5.839 9.310 1.00 0.00 N ATOM 292 CA ILE A 20 34.935 -4.767 9.809 1.00 0.00 C ATOM 293 C ILE A 20 34.620 -3.464 9.072 1.00 0.00 C ATOM 294 O ILE A 20 34.576 -2.403 9.658 1.00 0.00 O ATOM 295 CB ILE A 20 36.402 -5.147 9.548 1.00 0.00 C ATOM 296 CG1 ILE A 20 36.569 -6.674 9.508 1.00 0.00 C ATOM 297 CG2 ILE A 20 37.284 -4.581 10.659 1.00 0.00 C ATOM 298 CD1 ILE A 20 36.634 -7.143 8.054 1.00 0.00 C ATOM 0 H ILE A 20 33.898 -5.861 8.298 1.00 0.00 H new ATOM 0 HA ILE A 20 34.785 -4.643 10.882 1.00 0.00 H new ATOM 0 HB ILE A 20 36.698 -4.731 8.585 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.477 -6.965 10.036 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.735 -7.155 10.019 1.00 0.00 H new ATOM 0 HG21 ILE A 20 38.323 -4.852 10.472 1.00 0.00 H new ATOM 0 HG22 ILE A 20 37.190 -3.495 10.681 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.969 -4.992 11.618 1.00 0.00 H new ATOM 0 HD11 ILE A 20 36.752 -8.226 8.026 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.713 -6.865 7.541 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.483 -6.672 7.557 1.00 0.00 H new ATOM 310 N TYR A 21 34.457 -3.537 7.777 1.00 0.00 N ATOM 311 CA TYR A 21 34.210 -2.305 6.970 1.00 0.00 C ATOM 312 C TYR A 21 33.032 -1.529 7.566 1.00 0.00 C ATOM 313 O TYR A 21 33.006 -0.316 7.520 1.00 0.00 O ATOM 314 CB TYR A 21 33.936 -2.700 5.511 1.00 0.00 C ATOM 315 CG TYR A 21 34.778 -3.911 5.173 1.00 0.00 C ATOM 316 CD1 TYR A 21 36.111 -3.975 5.611 1.00 0.00 C ATOM 317 CD2 TYR A 21 34.236 -4.971 4.437 1.00 0.00 C ATOM 318 CE1 TYR A 21 36.894 -5.092 5.312 1.00 0.00 C ATOM 319 CE2 TYR A 21 35.026 -6.088 4.138 1.00 0.00 C ATOM 320 CZ TYR A 21 36.352 -6.148 4.576 1.00 0.00 C ATOM 321 OH TYR A 21 37.128 -7.245 4.271 1.00 0.00 O ATOM 0 H TYR A 21 34.485 -4.404 7.240 1.00 0.00 H new ATOM 0 HA TYR A 21 35.088 -1.659 6.993 1.00 0.00 H new ATOM 0 HB2 TYR A 21 32.878 -2.924 5.372 1.00 0.00 H new ATOM 0 HB3 TYR A 21 34.177 -1.873 4.843 1.00 0.00 H new ATOM 0 HD1 TYR A 21 36.531 -3.159 6.180 1.00 0.00 H new ATOM 0 HD2 TYR A 21 33.211 -4.928 4.100 1.00 0.00 H new ATOM 0 HE1 TYR A 21 37.919 -5.139 5.650 1.00 0.00 H new ATOM 0 HE2 TYR A 21 34.610 -6.905 3.568 1.00 0.00 H new ATOM 0 HH TYR A 21 36.558 -8.039 4.198 1.00 0.00 H new ATOM 331 N ALA A 22 32.141 -2.213 8.241 1.00 0.00 N ATOM 332 CA ALA A 22 31.040 -1.526 8.992 1.00 0.00 C ATOM 333 C ALA A 22 30.258 -0.578 8.082 1.00 0.00 C ATOM 334 O ALA A 22 29.131 -0.848 7.722 1.00 0.00 O ATOM 335 CB ALA A 22 31.636 -0.733 10.158 1.00 0.00 C ATOM 0 H ALA A 22 32.128 -3.231 8.305 1.00 0.00 H new ATOM 0 HA ALA A 22 30.355 -2.287 9.366 1.00 0.00 H new ATOM 0 HB1 ALA A 22 30.836 -0.233 10.705 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.164 -1.412 10.828 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.333 0.012 9.773 1.00 0.00 H new ATOM 341 N LEU A 23 30.841 0.535 7.729 1.00 0.00 N ATOM 342 CA LEU A 23 30.145 1.530 6.862 1.00 0.00 C ATOM 343 C LEU A 23 31.047 2.756 6.731 1.00 0.00 C ATOM 344 O LEU A 23 31.043 3.442 5.728 1.00 0.00 O ATOM 345 CB LEU A 23 28.808 1.946 7.497 1.00 0.00 C ATOM 346 CG LEU A 23 27.651 1.420 6.642 1.00 0.00 C ATOM 347 CD1 LEU A 23 26.368 1.391 7.474 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.450 2.329 5.425 1.00 0.00 C ATOM 0 H LEU A 23 31.785 0.802 8.009 1.00 0.00 H new ATOM 0 HA LEU A 23 29.943 1.093 5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 23 28.735 1.550 8.510 1.00 0.00 H new ATOM 0 HB3 LEU A 23 28.752 3.032 7.575 1.00 0.00 H new ATOM 0 HG LEU A 23 27.887 0.411 6.303 1.00 0.00 H new ATOM 0 HD11 LEU A 23 25.547 1.016 6.863 1.00 0.00 H new ATOM 0 HD12 LEU A 23 26.507 0.737 8.335 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.134 2.399 7.818 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.626 1.950 4.820 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.219 3.340 5.760 1.00 0.00 H new ATOM 0 HD23 LEU A 23 28.362 2.344 4.828 1.00 0.00 H new ATOM 360 N ARG A 24 31.815 3.034 7.753 1.00 0.00 N ATOM 361 CA ARG A 24 32.721 4.219 7.730 1.00 0.00 C ATOM 362 C ARG A 24 33.685 4.118 6.543 1.00 0.00 C ATOM 363 O ARG A 24 33.530 4.798 5.547 1.00 0.00 O ATOM 364 CB ARG A 24 33.518 4.266 9.040 1.00 0.00 C ATOM 365 CG ARG A 24 34.014 5.693 9.298 1.00 0.00 C ATOM 366 CD ARG A 24 34.591 5.788 10.715 1.00 0.00 C ATOM 367 NE ARG A 24 35.925 5.118 10.747 1.00 0.00 N ATOM 368 CZ ARG A 24 36.404 4.632 11.865 1.00 0.00 C ATOM 369 NH1 ARG A 24 35.712 4.712 12.968 1.00 0.00 N ATOM 370 NH2 ARG A 24 37.574 4.054 11.874 1.00 0.00 N ATOM 0 H ARG A 24 31.853 2.484 8.611 1.00 0.00 H new ATOM 0 HA ARG A 24 32.128 5.128 7.626 1.00 0.00 H new ATOM 0 HB2 ARG A 24 32.892 3.934 9.869 1.00 0.00 H new ATOM 0 HB3 ARG A 24 34.365 3.582 8.985 1.00 0.00 H new ATOM 0 HG2 ARG A 24 34.775 5.962 8.566 1.00 0.00 H new ATOM 0 HG3 ARG A 24 33.194 6.401 9.180 1.00 0.00 H new ATOM 0 HD2 ARG A 24 34.688 6.832 11.012 1.00 0.00 H new ATOM 0 HD3 ARG A 24 33.916 5.315 11.428 1.00 0.00 H new ATOM 0 HE ARG A 24 36.470 5.038 9.888 1.00 0.00 H new ATOM 0 HH11 ARG A 24 34.793 5.155 12.963 1.00 0.00 H new ATOM 0 HH12 ARG A 24 36.090 4.332 13.836 1.00 0.00 H new ATOM 0 HH21 ARG A 24 38.114 3.981 11.011 1.00 0.00 H new ATOM 0 HH22 ARG A 24 37.949 3.675 12.744 1.00 0.00 H new ATOM 384 N SER A 25 34.705 3.313 6.661 1.00 0.00 N ATOM 385 CA SER A 25 35.709 3.214 5.564 1.00 0.00 C ATOM 386 C SER A 25 35.193 2.281 4.469 1.00 0.00 C ATOM 387 O SER A 25 35.890 1.988 3.519 1.00 0.00 O ATOM 388 CB SER A 25 37.013 2.658 6.130 1.00 0.00 C ATOM 389 OG SER A 25 36.722 1.854 7.271 1.00 0.00 O ATOM 0 H SER A 25 34.887 2.719 7.470 1.00 0.00 H new ATOM 0 HA SER A 25 35.880 4.203 5.139 1.00 0.00 H new ATOM 0 HB2 SER A 25 37.528 2.065 5.374 1.00 0.00 H new ATOM 0 HB3 SER A 25 37.681 3.474 6.406 1.00 0.00 H new ATOM 0 HG SER A 25 36.025 1.204 7.044 1.00 0.00 H new ATOM 395 N LYS A 26 33.985 1.798 4.602 1.00 0.00 N ATOM 396 CA LYS A 26 33.434 0.867 3.575 1.00 0.00 C ATOM 397 C LYS A 26 33.718 1.428 2.187 1.00 0.00 C ATOM 398 O LYS A 26 34.161 0.725 1.302 1.00 0.00 O ATOM 399 CB LYS A 26 31.919 0.728 3.752 1.00 0.00 C ATOM 400 CG LYS A 26 31.514 -0.743 3.625 1.00 0.00 C ATOM 401 CD LYS A 26 31.916 -1.292 2.249 1.00 0.00 C ATOM 402 CE LYS A 26 31.987 -2.822 2.311 1.00 0.00 C ATOM 403 NZ LYS A 26 30.654 -3.400 1.992 1.00 0.00 N ATOM 0 H LYS A 26 33.357 2.008 5.378 1.00 0.00 H new ATOM 0 HA LYS A 26 33.904 -0.110 3.691 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.621 1.114 4.727 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.400 1.324 3.001 1.00 0.00 H new ATOM 0 HG2 LYS A 26 31.992 -1.328 4.411 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.438 -0.844 3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.192 -0.981 1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.882 -0.884 1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.732 -3.190 1.605 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.304 -3.141 3.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.578 -4.349 2.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.908 -2.788 2.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.543 -3.468 0.960 1.00 0.00 H new ATOM 417 N ASP A 27 33.445 2.686 1.992 1.00 0.00 N ATOM 418 CA ASP A 27 33.675 3.305 0.660 1.00 0.00 C ATOM 419 C ASP A 27 35.104 3.015 0.206 1.00 0.00 C ATOM 420 O ASP A 27 35.334 2.213 -0.680 1.00 0.00 O ATOM 421 CB ASP A 27 33.472 4.818 0.759 1.00 0.00 C ATOM 422 CG ASP A 27 33.689 5.447 -0.613 1.00 0.00 C ATOM 423 OD1 ASP A 27 32.740 5.506 -1.372 1.00 0.00 O ATOM 424 OD2 ASP A 27 34.799 5.863 -0.884 1.00 0.00 O ATOM 0 H ASP A 27 33.070 3.315 2.702 1.00 0.00 H new ATOM 0 HA ASP A 27 32.971 2.889 -0.061 1.00 0.00 H new ATOM 0 HB2 ASP A 27 32.467 5.039 1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.169 5.243 1.481 1.00 0.00 H new ATOM 429 N LEU A 28 36.060 3.674 0.802 1.00 0.00 N ATOM 430 CA LEU A 28 37.476 3.467 0.408 1.00 0.00 C ATOM 431 C LEU A 28 37.802 1.978 0.426 1.00 0.00 C ATOM 432 O LEU A 28 38.597 1.511 -0.349 1.00 0.00 O ATOM 433 CB LEU A 28 38.397 4.204 1.390 1.00 0.00 C ATOM 434 CG LEU A 28 39.126 5.353 0.674 1.00 0.00 C ATOM 435 CD1 LEU A 28 40.120 4.782 -0.343 1.00 0.00 C ATOM 436 CD2 LEU A 28 38.110 6.244 -0.051 1.00 0.00 C ATOM 0 H LEU A 28 35.916 4.352 1.551 1.00 0.00 H new ATOM 0 HA LEU A 28 37.630 3.859 -0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 28 37.813 4.597 2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 28 39.124 3.509 1.810 1.00 0.00 H new ATOM 0 HG LEU A 28 39.664 5.947 1.413 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.634 5.600 -0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 28 40.850 4.158 0.173 1.00 0.00 H new ATOM 0 HD13 LEU A 28 39.584 4.182 -1.078 1.00 0.00 H new ATOM 0 HD21 LEU A 28 38.633 7.056 -0.556 1.00 0.00 H new ATOM 0 HD22 LEU A 28 37.565 5.651 -0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 28 37.409 6.659 0.673 1.00 0.00 H new ATOM 448 N ARG A 29 37.221 1.235 1.325 1.00 0.00 N ATOM 449 CA ARG A 29 37.539 -0.220 1.407 1.00 0.00 C ATOM 450 C ARG A 29 37.463 -0.843 0.016 1.00 0.00 C ATOM 451 O ARG A 29 38.429 -1.380 -0.485 1.00 0.00 O ATOM 452 CB ARG A 29 36.540 -0.920 2.327 1.00 0.00 C ATOM 453 CG ARG A 29 37.077 -2.305 2.707 1.00 0.00 C ATOM 454 CD ARG A 29 36.442 -3.383 1.822 1.00 0.00 C ATOM 455 NE ARG A 29 36.941 -4.716 2.264 1.00 0.00 N ATOM 456 CZ ARG A 29 36.932 -5.745 1.453 1.00 0.00 C ATOM 457 NH1 ARG A 29 36.591 -5.597 0.202 1.00 0.00 N ATOM 458 NH2 ARG A 29 37.291 -6.918 1.896 1.00 0.00 N ATOM 0 H ARG A 29 36.540 1.570 2.007 1.00 0.00 H new ATOM 0 HA ARG A 29 38.546 -0.340 1.807 1.00 0.00 H new ATOM 0 HB2 ARG A 29 36.376 -0.323 3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 29 35.576 -1.017 1.828 1.00 0.00 H new ATOM 0 HG2 ARG A 29 38.161 -2.325 2.595 1.00 0.00 H new ATOM 0 HG3 ARG A 29 36.861 -2.511 3.755 1.00 0.00 H new ATOM 0 HD2 ARG A 29 35.355 -3.342 1.897 1.00 0.00 H new ATOM 0 HD3 ARG A 29 36.696 -3.212 0.776 1.00 0.00 H new ATOM 0 HE ARG A 29 37.295 -4.829 3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 29 36.329 -4.676 -0.150 1.00 0.00 H new ATOM 0 HH12 ARG A 29 36.586 -6.402 -0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 29 37.577 -7.030 2.869 1.00 0.00 H new ATOM 0 HH22 ARG A 29 37.286 -7.723 1.270 1.00 0.00 H new ATOM 472 N HIS A 30 36.333 -0.773 -0.626 1.00 0.00 N ATOM 473 CA HIS A 30 36.245 -1.361 -1.989 1.00 0.00 C ATOM 474 C HIS A 30 36.746 -0.337 -3.002 1.00 0.00 C ATOM 475 O HIS A 30 37.469 -0.675 -3.917 1.00 0.00 O ATOM 476 CB HIS A 30 34.809 -1.776 -2.306 1.00 0.00 C ATOM 477 CG HIS A 30 33.906 -0.576 -2.248 1.00 0.00 C ATOM 478 ND1 HIS A 30 33.698 0.244 -3.347 1.00 0.00 N ATOM 479 CD2 HIS A 30 33.151 -0.041 -1.229 1.00 0.00 C ATOM 480 CE1 HIS A 30 32.850 1.220 -2.971 1.00 0.00 C ATOM 481 NE2 HIS A 30 32.489 1.092 -1.693 1.00 0.00 N ATOM 0 H HIS A 30 35.479 -0.341 -0.273 1.00 0.00 H new ATOM 0 HA HIS A 30 36.866 -2.255 -2.039 1.00 0.00 H new ATOM 0 HB2 HIS A 30 34.762 -2.230 -3.296 1.00 0.00 H new ATOM 0 HB3 HIS A 30 34.473 -2.530 -1.594 1.00 0.00 H new ATOM 0 HD1 HIS A 30 34.112 0.129 -4.272 1.00 0.00 H new ATOM 0 HD2 HIS A 30 33.083 -0.438 -0.227 1.00 0.00 H new ATOM 0 HE1 HIS A 30 32.505 2.009 -3.623 1.00 0.00 H new ATOM 490 N ALA A 31 36.537 0.929 -2.748 1.00 0.00 N ATOM 491 CA ALA A 31 37.199 1.953 -3.605 1.00 0.00 C ATOM 492 C ALA A 31 38.709 1.730 -3.506 1.00 0.00 C ATOM 493 O ALA A 31 39.487 2.269 -4.260 1.00 0.00 O ATOM 494 CB ALA A 31 36.852 3.366 -3.123 1.00 0.00 C ATOM 0 H ALA A 31 35.948 1.292 -1.999 1.00 0.00 H new ATOM 0 HA ALA A 31 36.857 1.857 -4.636 1.00 0.00 H new ATOM 0 HB1 ALA A 31 37.345 4.099 -3.761 1.00 0.00 H new ATOM 0 HB2 ALA A 31 35.773 3.511 -3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 31 37.191 3.493 -2.095 1.00 0.00 H new ATOM 500 N PHE A 32 39.115 0.890 -2.604 1.00 0.00 N ATOM 501 CA PHE A 32 40.549 0.554 -2.467 1.00 0.00 C ATOM 502 C PHE A 32 40.762 -0.821 -3.075 1.00 0.00 C ATOM 503 O PHE A 32 41.375 -0.974 -4.112 1.00 0.00 O ATOM 504 CB PHE A 32 40.901 0.510 -0.976 1.00 0.00 C ATOM 505 CG PHE A 32 42.291 -0.056 -0.746 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.256 -0.026 -1.762 1.00 0.00 C ATOM 507 CD2 PHE A 32 42.610 -0.611 0.500 1.00 0.00 C ATOM 508 CE1 PHE A 32 44.533 -0.548 -1.532 1.00 0.00 C ATOM 509 CE2 PHE A 32 43.887 -1.134 0.729 1.00 0.00 C ATOM 510 CZ PHE A 32 44.849 -1.103 -0.286 1.00 0.00 C ATOM 0 H PHE A 32 38.500 0.414 -1.944 1.00 0.00 H new ATOM 0 HA PHE A 32 41.175 1.292 -2.968 1.00 0.00 H new ATOM 0 HB2 PHE A 32 40.843 1.515 -0.558 1.00 0.00 H new ATOM 0 HB3 PHE A 32 40.168 -0.098 -0.446 1.00 0.00 H new ATOM 0 HD1 PHE A 32 43.013 0.401 -2.724 1.00 0.00 H new ATOM 0 HD2 PHE A 32 41.869 -0.635 1.285 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.276 -0.523 -2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 32 44.130 -1.562 1.690 1.00 0.00 H new ATOM 0 HZ PHE A 32 45.835 -1.507 -0.109 1.00 0.00 H new ATOM 520 N ARG A 33 40.251 -1.818 -2.421 1.00 0.00 N ATOM 521 CA ARG A 33 40.399 -3.217 -2.903 1.00 0.00 C ATOM 522 C ARG A 33 39.667 -3.416 -4.220 1.00 0.00 C ATOM 523 O ARG A 33 39.400 -4.532 -4.626 1.00 0.00 O ATOM 524 CB ARG A 33 39.809 -4.149 -1.850 1.00 0.00 C ATOM 525 CG ARG A 33 40.384 -3.787 -0.476 1.00 0.00 C ATOM 526 CD ARG A 33 41.923 -3.836 -0.490 1.00 0.00 C ATOM 527 NE ARG A 33 42.408 -4.758 -1.565 1.00 0.00 N ATOM 528 CZ ARG A 33 43.446 -4.436 -2.306 1.00 0.00 C ATOM 529 NH1 ARG A 33 44.084 -3.314 -2.098 1.00 0.00 N ATOM 530 NH2 ARG A 33 43.837 -5.239 -3.257 1.00 0.00 N ATOM 0 H ARG A 33 39.725 -1.722 -1.553 1.00 0.00 H new ATOM 0 HA ARG A 33 41.455 -3.434 -3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 33 38.723 -4.061 -1.837 1.00 0.00 H new ATOM 0 HB3 ARG A 33 40.042 -5.186 -2.093 1.00 0.00 H new ATOM 0 HG2 ARG A 33 40.051 -2.789 -0.190 1.00 0.00 H new ATOM 0 HG3 ARG A 33 40.002 -4.478 0.275 1.00 0.00 H new ATOM 0 HD2 ARG A 33 42.323 -2.835 -0.653 1.00 0.00 H new ATOM 0 HD3 ARG A 33 42.291 -4.172 0.479 1.00 0.00 H new ATOM 0 HE ARG A 33 41.929 -5.644 -1.724 1.00 0.00 H new ATOM 0 HH11 ARG A 33 43.778 -2.683 -1.358 1.00 0.00 H new ATOM 0 HH12 ARG A 33 44.888 -3.070 -2.676 1.00 0.00 H new ATOM 0 HH21 ARG A 33 43.338 -6.113 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 33 44.641 -4.993 -3.834 1.00 0.00 H new ATOM 544 N SER A 34 39.309 -2.362 -4.877 1.00 0.00 N ATOM 545 CA SER A 34 38.569 -2.517 -6.147 1.00 0.00 C ATOM 546 C SER A 34 38.629 -1.219 -6.964 1.00 0.00 C ATOM 547 O SER A 34 37.997 -1.109 -7.993 1.00 0.00 O ATOM 548 CB SER A 34 37.119 -2.871 -5.819 1.00 0.00 C ATOM 549 OG SER A 34 37.089 -4.038 -4.995 1.00 0.00 O ATOM 0 H SER A 34 39.496 -1.401 -4.592 1.00 0.00 H new ATOM 0 HA SER A 34 39.020 -3.310 -6.744 1.00 0.00 H new ATOM 0 HB2 SER A 34 36.637 -2.038 -5.307 1.00 0.00 H new ATOM 0 HB3 SER A 34 36.559 -3.047 -6.738 1.00 0.00 H new ATOM 0 HG SER A 34 37.876 -4.591 -5.182 1.00 0.00 H new ATOM 555 N MET A 35 39.425 -0.257 -6.554 1.00 0.00 N ATOM 556 CA MET A 35 39.558 0.996 -7.356 1.00 0.00 C ATOM 557 C MET A 35 40.917 1.637 -7.081 1.00 0.00 C ATOM 558 O MET A 35 41.688 1.879 -7.990 1.00 0.00 O ATOM 559 CB MET A 35 38.454 1.991 -6.974 1.00 0.00 C ATOM 560 CG MET A 35 37.125 1.575 -7.601 1.00 0.00 C ATOM 561 SD MET A 35 37.336 1.388 -9.389 1.00 0.00 S ATOM 562 CE MET A 35 37.214 3.142 -9.824 1.00 0.00 C ATOM 0 H MET A 35 39.985 -0.288 -5.702 1.00 0.00 H new ATOM 0 HA MET A 35 39.469 0.745 -8.413 1.00 0.00 H new ATOM 0 HB2 MET A 35 38.354 2.035 -5.889 1.00 0.00 H new ATOM 0 HB3 MET A 35 38.725 2.992 -7.310 1.00 0.00 H new ATOM 0 HG2 MET A 35 36.782 0.637 -7.164 1.00 0.00 H new ATOM 0 HG3 MET A 35 36.361 2.323 -7.390 1.00 0.00 H new ATOM 0 HE1 MET A 35 36.287 3.318 -10.369 1.00 0.00 H new ATOM 0 HE2 MET A 35 37.221 3.744 -8.915 1.00 0.00 H new ATOM 0 HE3 MET A 35 38.061 3.421 -10.450 1.00 0.00 H new ATOM 572 N PHE A 36 41.199 1.967 -5.850 1.00 0.00 N ATOM 573 CA PHE A 36 42.486 2.653 -5.549 1.00 0.00 C ATOM 574 C PHE A 36 43.636 1.783 -6.047 1.00 0.00 C ATOM 575 O PHE A 36 43.763 0.637 -5.664 1.00 0.00 O ATOM 576 CB PHE A 36 42.642 2.879 -4.047 1.00 0.00 C ATOM 577 CG PHE A 36 43.486 4.112 -3.811 1.00 0.00 C ATOM 578 CD1 PHE A 36 42.912 5.386 -3.913 1.00 0.00 C ATOM 579 CD2 PHE A 36 44.844 3.980 -3.492 1.00 0.00 C ATOM 580 CE1 PHE A 36 43.696 6.526 -3.693 1.00 0.00 C ATOM 581 CE2 PHE A 36 45.626 5.120 -3.272 1.00 0.00 C ATOM 582 CZ PHE A 36 45.052 6.393 -3.372 1.00 0.00 C ATOM 0 H PHE A 36 40.598 1.792 -5.045 1.00 0.00 H new ATOM 0 HA PHE A 36 42.495 3.622 -6.048 1.00 0.00 H new ATOM 0 HB2 PHE A 36 41.663 3.000 -3.582 1.00 0.00 H new ATOM 0 HB3 PHE A 36 43.110 2.010 -3.584 1.00 0.00 H new ATOM 0 HD1 PHE A 36 41.866 5.489 -4.161 1.00 0.00 H new ATOM 0 HD2 PHE A 36 45.288 2.998 -3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 36 43.254 7.508 -3.771 1.00 0.00 H new ATOM 0 HE2 PHE A 36 46.672 5.017 -3.025 1.00 0.00 H new ATOM 0 HZ PHE A 36 45.655 7.272 -3.201 1.00 0.00 H new ATOM 592 N PRO A 37 44.464 2.314 -6.897 1.00 0.00 N ATOM 593 CA PRO A 37 45.620 1.571 -7.465 1.00 0.00 C ATOM 594 C PRO A 37 46.789 1.572 -6.495 1.00 0.00 C ATOM 595 O PRO A 37 47.623 0.688 -6.500 1.00 0.00 O ATOM 596 CB PRO A 37 45.962 2.389 -8.696 1.00 0.00 C ATOM 597 CG PRO A 37 45.683 3.783 -8.262 1.00 0.00 C ATOM 598 CD PRO A 37 44.408 3.693 -7.422 1.00 0.00 C ATOM 0 HA PRO A 37 45.401 0.524 -7.676 1.00 0.00 H new ATOM 0 HB2 PRO A 37 47.004 2.259 -8.990 1.00 0.00 H new ATOM 0 HB3 PRO A 37 45.351 2.103 -9.552 1.00 0.00 H new ATOM 0 HG2 PRO A 37 46.511 4.187 -7.679 1.00 0.00 H new ATOM 0 HG3 PRO A 37 45.544 4.442 -9.119 1.00 0.00 H new ATOM 0 HD2 PRO A 37 44.398 4.432 -6.620 1.00 0.00 H new ATOM 0 HD3 PRO A 37 43.514 3.862 -8.023 1.00 0.00 H new ATOM 606 N SER A 38 46.839 2.565 -5.650 1.00 0.00 N ATOM 607 CA SER A 38 47.930 2.636 -4.654 1.00 0.00 C ATOM 608 C SER A 38 49.261 2.782 -5.392 1.00 0.00 C ATOM 609 O SER A 38 50.320 2.483 -4.867 1.00 0.00 O ATOM 610 CB SER A 38 47.897 1.351 -3.841 1.00 0.00 C ATOM 611 OG SER A 38 47.439 1.637 -2.523 1.00 0.00 O ATOM 0 H SER A 38 46.166 3.330 -5.611 1.00 0.00 H new ATOM 0 HA SER A 38 47.811 3.490 -3.988 1.00 0.00 H new ATOM 0 HB2 SER A 38 47.239 0.624 -4.317 1.00 0.00 H new ATOM 0 HB3 SER A 38 48.891 0.905 -3.804 1.00 0.00 H new ATOM 0 HG SER A 38 47.415 0.810 -1.998 1.00 0.00 H new ATOM 617 N ALA A 39 49.213 3.275 -6.603 1.00 0.00 N ATOM 618 CA ALA A 39 50.466 3.483 -7.376 1.00 0.00 C ATOM 619 C ALA A 39 51.301 4.547 -6.672 1.00 0.00 C ATOM 620 O ALA A 39 52.454 4.332 -6.347 1.00 0.00 O ATOM 621 CB ALA A 39 50.130 3.949 -8.796 1.00 0.00 C ATOM 0 H ALA A 39 48.356 3.542 -7.088 1.00 0.00 H new ATOM 0 HA ALA A 39 51.024 2.548 -7.435 1.00 0.00 H new ATOM 0 HB1 ALA A 39 51.052 4.100 -9.357 1.00 0.00 H new ATOM 0 HB2 ALA A 39 49.522 3.193 -9.293 1.00 0.00 H new ATOM 0 HB3 ALA A 39 49.576 4.887 -8.750 1.00 0.00 H new ATOM 627 N GLU A 40 50.707 5.678 -6.402 1.00 0.00 N ATOM 628 CA GLU A 40 51.424 6.762 -5.678 1.00 0.00 C ATOM 629 C GLU A 40 50.422 7.515 -4.796 1.00 0.00 C ATOM 630 O GLU A 40 50.668 8.666 -4.496 1.00 0.00 O ATOM 631 CB GLU A 40 52.046 7.723 -6.695 1.00 0.00 C ATOM 632 CG GLU A 40 52.953 6.939 -7.650 1.00 0.00 C ATOM 633 CD GLU A 40 53.799 7.909 -8.462 1.00 0.00 C ATOM 634 OE1 GLU A 40 54.523 8.679 -7.861 1.00 0.00 O ATOM 635 OE2 GLU A 40 53.716 7.865 -9.672 1.00 0.00 O ATOM 636 OXT GLU A 40 49.415 6.927 -4.444 1.00 0.00 O ATOM 0 H GLU A 40 49.744 5.898 -6.656 1.00 0.00 H new ATOM 0 HA GLU A 40 52.213 6.340 -5.056 1.00 0.00 H new ATOM 0 HB2 GLU A 40 51.263 8.232 -7.256 1.00 0.00 H new ATOM 0 HB3 GLU A 40 52.621 8.493 -6.180 1.00 0.00 H new ATOM 0 HG2 GLU A 40 53.596 6.264 -7.085 1.00 0.00 H new ATOM 0 HG3 GLU A 40 52.350 6.321 -8.316 1.00 0.00 H new TER 643 GLU A 40