USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 262 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 4 GLN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.967 K(o=0.97,f=-4.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= 1.16 (180deg=0.176) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0895 X(o=-0.089,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLN A 4 20.484 20.526 34.865 1.00 0.00 N ATOM 50 CA GLN A 4 20.172 21.079 33.540 1.00 0.00 C ATOM 51 C GLN A 4 21.385 21.501 32.702 1.00 0.00 C ATOM 52 O GLN A 4 21.221 22.060 31.619 1.00 0.00 O ATOM 53 CB GLN A 4 19.152 22.201 33.722 1.00 0.00 C ATOM 54 CG GLN A 4 19.684 23.489 34.363 1.00 0.00 C ATOM 55 CD GLN A 4 18.497 24.342 34.730 1.00 0.00 C ATOM 56 OE1 GLN A 4 18.149 24.549 35.883 1.00 0.00 O ATOM 57 NE2 GLN A 4 17.750 24.754 33.747 1.00 0.00 N ATOM 0 HA GLN A 4 19.747 20.276 32.938 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.735 22.449 32.746 1.00 0.00 H new ATOM 0 HB3 GLN A 4 18.332 21.825 34.333 1.00 0.00 H new ATOM 0 HG2 GLN A 4 20.278 23.259 35.248 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.337 24.020 33.670 1.00 0.00 H new ATOM 0 HE21 GLN A 4 18.036 24.584 32.783 1.00 0.00 H new ATOM 0 HE22 GLN A 4 16.878 25.247 33.941 1.00 0.00 H new ATOM 66 N PHE A 5 22.610 21.255 33.185 1.00 0.00 N ATOM 67 CA PHE A 5 23.858 21.741 32.580 1.00 0.00 C ATOM 68 C PHE A 5 23.874 23.271 32.382 1.00 0.00 C ATOM 69 O PHE A 5 24.440 23.779 31.418 1.00 0.00 O ATOM 70 CB PHE A 5 24.150 20.976 31.284 1.00 0.00 C ATOM 71 CG PHE A 5 24.104 19.464 31.393 1.00 0.00 C ATOM 72 CD1 PHE A 5 22.890 18.782 31.188 1.00 0.00 C ATOM 73 CD2 PHE A 5 25.270 18.737 31.690 1.00 0.00 C ATOM 74 CE1 PHE A 5 22.844 17.385 31.300 1.00 0.00 C ATOM 75 CE2 PHE A 5 25.216 17.337 31.816 1.00 0.00 C ATOM 76 CZ PHE A 5 23.999 16.661 31.621 1.00 0.00 C ATOM 0 H PHE A 5 22.765 20.700 34.027 1.00 0.00 H new ATOM 0 HA PHE A 5 24.667 21.539 33.282 1.00 0.00 H new ATOM 0 HB2 PHE A 5 23.431 21.290 30.527 1.00 0.00 H new ATOM 0 HB3 PHE A 5 25.137 21.267 30.926 1.00 0.00 H new ATOM 0 HD1 PHE A 5 21.994 19.334 30.945 1.00 0.00 H new ATOM 0 HD2 PHE A 5 26.209 19.254 31.822 1.00 0.00 H new ATOM 0 HE1 PHE A 5 21.912 16.864 31.138 1.00 0.00 H new ATOM 0 HE2 PHE A 5 26.109 16.782 32.062 1.00 0.00 H new ATOM 0 HZ PHE A 5 23.955 15.586 31.718 1.00 0.00 H new ATOM 86 N GLY A 6 23.170 24.009 33.243 1.00 0.00 N ATOM 87 CA GLY A 6 22.944 25.448 33.090 1.00 0.00 C ATOM 88 C GLY A 6 22.003 25.871 31.944 1.00 0.00 C ATOM 89 O GLY A 6 21.662 27.052 31.852 1.00 0.00 O ATOM 0 H GLY A 6 22.734 23.618 34.078 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.539 25.833 34.026 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.909 25.932 32.938 1.00 0.00 H new ATOM 93 N CYS A 7 21.549 24.934 31.104 1.00 0.00 N ATOM 94 CA CYS A 7 20.694 25.209 29.952 1.00 0.00 C ATOM 95 C CYS A 7 19.213 25.374 30.295 1.00 0.00 C ATOM 96 O CYS A 7 18.636 24.583 31.046 1.00 0.00 O ATOM 97 CB CYS A 7 20.776 24.064 28.936 1.00 0.00 C ATOM 98 SG CYS A 7 22.363 23.832 28.130 1.00 0.00 S ATOM 0 H CYS A 7 21.772 23.945 31.211 1.00 0.00 H new ATOM 0 HA CYS A 7 21.070 26.151 29.553 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.510 23.136 29.443 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.023 24.234 28.167 1.00 0.00 H new ATOM 103 N PHE A 8 18.578 26.353 29.656 1.00 0.00 N ATOM 104 CA PHE A 8 17.117 26.475 29.607 1.00 0.00 C ATOM 105 C PHE A 8 16.686 27.207 28.326 1.00 0.00 C ATOM 106 O PHE A 8 17.366 28.143 27.912 1.00 0.00 O ATOM 107 CB PHE A 8 16.587 27.168 30.868 1.00 0.00 C ATOM 108 CG PHE A 8 15.080 27.218 30.907 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.396 28.307 30.337 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.364 26.135 31.442 1.00 0.00 C ATOM 111 CE1 PHE A 8 12.991 28.281 30.257 1.00 0.00 C ATOM 112 CE2 PHE A 8 12.963 26.114 31.372 1.00 0.00 C ATOM 113 CZ PHE A 8 12.280 27.178 30.763 1.00 0.00 C ATOM 0 H PHE A 8 19.065 27.094 29.151 1.00 0.00 H new ATOM 0 HA PHE A 8 16.680 25.477 29.581 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.953 26.642 31.749 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.983 28.183 30.915 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.946 29.158 29.963 1.00 0.00 H new ATOM 0 HD2 PHE A 8 14.893 25.317 31.908 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.460 29.107 29.808 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.412 25.282 31.785 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.203 27.150 30.682 1.00 0.00 H new ATOM 123 N ALA A 9 15.584 26.784 27.688 1.00 0.00 N ATOM 124 CA ALA A 9 15.050 27.374 26.452 1.00 0.00 C ATOM 125 C ALA A 9 16.132 27.590 25.373 1.00 0.00 C ATOM 126 O ALA A 9 16.256 28.672 24.800 1.00 0.00 O ATOM 127 CB ALA A 9 14.229 28.628 26.786 1.00 0.00 C ATOM 0 H ALA A 9 15.025 26.001 28.027 1.00 0.00 H new ATOM 0 HA ALA A 9 14.369 26.660 25.990 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.836 29.061 25.866 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.402 28.357 27.442 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.866 29.357 27.287 1.00 0.00 H new ATOM 133 N ASN A 10 16.955 26.559 25.140 1.00 0.00 N ATOM 134 CA ASN A 10 18.115 26.582 24.240 1.00 0.00 C ATOM 135 C ASN A 10 19.201 27.648 24.544 1.00 0.00 C ATOM 136 O ASN A 10 19.984 27.972 23.648 1.00 0.00 O ATOM 137 CB ASN A 10 17.648 26.633 22.770 1.00 0.00 C ATOM 138 CG ASN A 10 16.736 25.545 22.318 1.00 0.00 C ATOM 139 OD1 ASN A 10 16.410 24.582 22.995 1.00 0.00 O ATOM 140 ND2 ASN A 10 16.312 25.674 21.100 1.00 0.00 N ATOM 0 H ASN A 10 16.826 25.653 25.590 1.00 0.00 H new ATOM 0 HA ASN A 10 18.638 25.645 24.431 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.147 27.587 22.605 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.532 26.623 22.132 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.698 24.966 20.696 1.00 0.00 H new ATOM 0 HD22 ASN A 10 16.592 26.483 20.546 1.00 0.00 H new ATOM 147 N VAL A 11 19.298 28.197 25.763 1.00 0.00 N ATOM 148 CA VAL A 11 20.263 29.259 26.133 1.00 0.00 C ATOM 149 C VAL A 11 21.033 28.919 27.414 1.00 0.00 C ATOM 150 O VAL A 11 20.519 28.264 28.323 1.00 0.00 O ATOM 151 CB VAL A 11 19.552 30.629 26.246 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.493 31.783 26.627 1.00 0.00 C ATOM 153 CG2 VAL A 11 18.936 31.043 24.901 1.00 0.00 C ATOM 0 H VAL A 11 18.699 27.915 26.539 1.00 0.00 H new ATOM 0 HA VAL A 11 21.001 29.324 25.333 1.00 0.00 H new ATOM 0 HB VAL A 11 18.806 30.479 27.026 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.925 32.711 26.687 1.00 0.00 H new ATOM 0 HG12 VAL A 11 20.951 31.575 27.594 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.271 31.883 25.870 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.443 32.009 25.009 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.721 31.118 24.149 1.00 0.00 H new ATOM 0 HG23 VAL A 11 18.206 30.296 24.590 1.00 0.00 H new ATOM 163 N ASP A 12 22.272 29.411 27.500 1.00 0.00 N ATOM 164 CA ASP A 12 23.182 29.328 28.652 1.00 0.00 C ATOM 165 C ASP A 12 22.770 30.319 29.771 1.00 0.00 C ATOM 166 O ASP A 12 23.554 31.179 30.187 1.00 0.00 O ATOM 167 CB ASP A 12 24.634 29.612 28.192 1.00 0.00 C ATOM 168 CG ASP A 12 25.233 28.678 27.140 1.00 0.00 C ATOM 169 OD1 ASP A 12 24.587 28.387 26.106 1.00 0.00 O ATOM 170 OD2 ASP A 12 26.413 28.282 27.299 1.00 0.00 O1- ATOM 0 H ASP A 12 22.696 29.910 26.718 1.00 0.00 H new ATOM 0 HA ASP A 12 23.122 28.320 29.063 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.671 30.629 27.800 1.00 0.00 H new ATOM 0 HB3 ASP A 12 25.277 29.586 29.071 1.00 0.00 H new ATOM 175 N VAL A 13 21.511 30.290 30.224 1.00 0.00 N ATOM 176 CA VAL A 13 20.981 31.269 31.201 1.00 0.00 C ATOM 177 C VAL A 13 21.442 30.987 32.633 1.00 0.00 C ATOM 178 O VAL A 13 21.977 31.885 33.292 1.00 0.00 O ATOM 179 CB VAL A 13 19.441 31.403 31.146 1.00 0.00 C ATOM 180 CG1 VAL A 13 19.016 32.481 30.150 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.709 30.111 30.783 1.00 0.00 C ATOM 0 H VAL A 13 20.827 29.593 29.929 1.00 0.00 H new ATOM 0 HA VAL A 13 21.406 32.226 30.898 1.00 0.00 H new ATOM 0 HB VAL A 13 19.157 31.673 32.163 1.00 0.00 H new ATOM 0 HG11 VAL A 13 17.928 32.552 30.133 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.438 33.440 30.450 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.378 32.221 29.155 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.635 30.294 30.767 1.00 0.00 H new ATOM 0 HG22 VAL A 13 19.034 29.773 29.799 1.00 0.00 H new ATOM 0 HG23 VAL A 13 18.935 29.344 31.524 1.00 0.00 H new ATOM 191 N LYS A 14 21.285 29.745 33.111 1.00 0.00 N ATOM 192 CA LYS A 14 21.648 29.341 34.486 1.00 0.00 C ATOM 193 C LYS A 14 23.133 28.980 34.632 1.00 0.00 C ATOM 194 O LYS A 14 23.678 29.161 35.724 1.00 0.00 O ATOM 195 CB LYS A 14 20.735 28.187 34.945 1.00 0.00 C ATOM 196 CG LYS A 14 19.243 28.562 35.054 1.00 0.00 C ATOM 197 CD LYS A 14 18.907 29.566 36.168 1.00 0.00 C ATOM 198 CE LYS A 14 19.205 28.977 37.551 1.00 0.00 C ATOM 199 NZ LYS A 14 18.879 29.923 38.637 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.900 28.983 32.554 1.00 0.00 H new ATOM 0 HA LYS A 14 21.491 30.201 35.137 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.839 27.357 34.246 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.080 27.831 35.916 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.917 28.977 34.100 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.666 27.652 35.219 1.00 0.00 H new ATOM 0 HD2 LYS A 14 19.486 30.479 36.026 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.855 29.843 36.107 1.00 0.00 H new ATOM 0 HE2 LYS A 14 18.632 28.059 37.685 1.00 0.00 H new ATOM 0 HE3 LYS A 14 20.259 28.706 37.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 19.095 29.485 39.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 19.444 30.789 38.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.868 30.162 38.597 1.00 0.00 H new ATOM 213 N GLY A 15 23.781 28.551 33.545 1.00 0.00 N ATOM 214 CA GLY A 15 25.209 28.211 33.492 1.00 0.00 C ATOM 215 C GLY A 15 25.661 27.772 32.095 1.00 0.00 C ATOM 216 O GLY A 15 24.851 27.738 31.169 1.00 0.00 O ATOM 0 H GLY A 15 23.312 28.426 32.648 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.796 29.075 33.804 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.415 27.412 34.204 1.00 0.00 H new ATOM 220 N ASP A 16 26.937 27.414 31.954 1.00 0.00 N ATOM 221 CA ASP A 16 27.556 27.048 30.679 1.00 0.00 C ATOM 222 C ASP A 16 27.709 25.526 30.504 1.00 0.00 C ATOM 223 O ASP A 16 28.625 24.888 31.027 1.00 0.00 O ATOM 224 CB ASP A 16 28.863 27.832 30.463 1.00 0.00 C ATOM 225 CG ASP A 16 29.947 27.666 31.539 1.00 0.00 C ATOM 226 OD1 ASP A 16 29.672 27.826 32.755 1.00 0.00 O ATOM 227 OD2 ASP A 16 31.129 27.483 31.171 1.00 0.00 O1- ATOM 0 H ASP A 16 27.584 27.369 32.741 1.00 0.00 H new ATOM 0 HA ASP A 16 26.876 27.345 29.881 1.00 0.00 H new ATOM 0 HB2 ASP A 16 29.286 27.533 29.504 1.00 0.00 H new ATOM 0 HB3 ASP A 16 28.617 28.891 30.387 1.00 0.00 H new ATOM 232 N CYS A 17 26.839 24.946 29.679 1.00 0.00 N ATOM 233 CA CYS A 17 26.783 23.511 29.363 1.00 0.00 C ATOM 234 C CYS A 17 28.035 23.004 28.650 1.00 0.00 C ATOM 235 O CYS A 17 28.470 21.868 28.861 1.00 0.00 O ATOM 236 CB CYS A 17 25.505 23.272 28.536 1.00 0.00 C ATOM 237 SG CYS A 17 25.593 22.608 26.838 1.00 0.00 S ATOM 0 H CYS A 17 26.122 25.481 29.190 1.00 0.00 H new ATOM 0 HA CYS A 17 26.750 22.937 30.289 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.875 22.594 29.111 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.979 24.225 28.479 1.00 0.00 H new ATOM 242 N LYS A 18 28.669 23.858 27.840 1.00 0.00 N ATOM 243 CA LYS A 18 29.924 23.525 27.177 1.00 0.00 C ATOM 244 C LYS A 18 31.048 23.165 28.160 1.00 0.00 C ATOM 245 O LYS A 18 31.926 22.406 27.764 1.00 0.00 O ATOM 246 CB LYS A 18 30.273 24.626 26.165 1.00 0.00 C ATOM 247 CG LYS A 18 31.399 24.200 25.209 1.00 0.00 C ATOM 248 CD LYS A 18 32.785 24.718 25.616 1.00 0.00 C ATOM 249 CE LYS A 18 32.993 26.210 25.325 1.00 0.00 C ATOM 250 NZ LYS A 18 32.850 26.491 23.880 1.00 0.00 N1+ ATOM 0 H LYS A 18 28.325 24.795 27.629 1.00 0.00 H new ATOM 0 HA LYS A 18 29.796 22.602 26.611 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.385 24.881 25.587 1.00 0.00 H new ATOM 0 HB3 LYS A 18 30.574 25.527 26.700 1.00 0.00 H new ATOM 0 HG2 LYS A 18 31.428 23.112 25.159 1.00 0.00 H new ATOM 0 HG3 LYS A 18 31.167 24.559 24.206 1.00 0.00 H new ATOM 0 HD2 LYS A 18 32.932 24.540 26.681 1.00 0.00 H new ATOM 0 HD3 LYS A 18 33.547 24.144 25.089 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.268 26.799 25.887 1.00 0.00 H new ATOM 0 HE3 LYS A 18 33.983 26.516 25.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 33.451 27.300 23.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 33.141 25.656 23.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.857 26.715 23.667 1.00 0.00 H new ATOM 264 N ARG A 19 30.992 23.558 29.439 1.00 0.00 N ATOM 265 CA ARG A 19 31.938 23.103 30.471 1.00 0.00 C ATOM 266 C ARG A 19 31.894 21.587 30.713 1.00 0.00 C ATOM 267 O ARG A 19 32.950 20.977 30.888 1.00 0.00 O ATOM 268 CB ARG A 19 31.680 23.885 31.773 1.00 0.00 C ATOM 269 CG ARG A 19 32.920 24.009 32.674 1.00 0.00 C ATOM 270 CD ARG A 19 34.051 24.847 32.057 1.00 0.00 C ATOM 271 NE ARG A 19 33.615 26.222 31.756 1.00 0.00 N ATOM 272 CZ ARG A 19 34.362 27.303 31.668 1.00 0.00 C ATOM 273 NH1 ARG A 19 35.653 27.318 31.787 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 33.789 28.441 31.453 1.00 0.00 N ATOM 0 H ARG A 19 30.286 24.204 29.791 1.00 0.00 H new ATOM 0 HA ARG A 19 32.945 23.308 30.109 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.322 24.884 31.522 1.00 0.00 H new ATOM 0 HB3 ARG A 19 30.884 23.392 32.331 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.625 24.456 33.623 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.298 23.011 32.895 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.897 24.877 32.744 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.400 24.368 31.142 1.00 0.00 H new ATOM 0 HE ARG A 19 32.616 26.352 31.597 1.00 0.00 H new ATOM 0 HH11 ARG A 19 36.159 26.450 31.961 1.00 0.00 H new ATOM 0 HH12 ARG A 19 36.162 28.198 31.706 1.00 0.00 H new ATOM 0 HH21 ARG A 19 32.775 28.491 31.355 1.00 0.00 H new ATOM 0 HH22 ARG A 19 34.351 29.289 31.382 1.00 0.00 H new ATOM 288 N HIS A 20 30.708 20.975 30.640 1.00 0.00 N ATOM 289 CA HIS A 20 30.539 19.515 30.706 1.00 0.00 C ATOM 290 C HIS A 20 31.109 18.835 29.454 1.00 0.00 C ATOM 291 O HIS A 20 31.857 17.865 29.571 1.00 0.00 O ATOM 292 CB HIS A 20 29.051 19.164 30.965 1.00 0.00 C ATOM 293 CG HIS A 20 28.588 17.841 30.404 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.795 16.577 30.965 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.891 17.703 29.236 1.00 0.00 C ATOM 296 CE1 HIS A 20 28.212 15.709 30.124 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.665 16.352 29.081 1.00 0.00 N ATOM 0 H HIS A 20 29.829 21.481 30.532 1.00 0.00 H new ATOM 0 HA HIS A 20 31.112 19.124 31.546 1.00 0.00 H new ATOM 0 HB2 HIS A 20 28.878 19.163 32.041 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.431 19.955 30.543 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.580 18.493 28.569 1.00 0.00 H new ATOM 0 HE1 HIS A 20 28.187 14.639 30.267 1.00 0.00 H new ATOM 0 HE2 HIS A 20 27.167 15.915 28.305 1.00 0.00 H new ATOM 305 N CYS A 21 30.838 19.366 28.261 1.00 0.00 N ATOM 306 CA CYS A 21 31.398 18.822 27.019 1.00 0.00 C ATOM 307 C CYS A 21 32.926 19.010 26.936 1.00 0.00 C ATOM 308 O CYS A 21 33.631 18.086 26.534 1.00 0.00 O ATOM 309 CB CYS A 21 30.643 19.453 25.845 1.00 0.00 C ATOM 310 SG CYS A 21 28.873 19.056 25.802 1.00 0.00 S ATOM 0 H CYS A 21 30.232 20.175 28.126 1.00 0.00 H new ATOM 0 HA CYS A 21 31.259 17.741 26.987 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.760 20.536 25.892 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.101 19.122 24.913 1.00 0.00 H new ATOM 315 N LYS A 22 33.472 20.141 27.406 1.00 0.00 N ATOM 316 CA LYS A 22 34.917 20.430 27.380 1.00 0.00 C ATOM 317 C LYS A 22 35.716 19.440 28.232 1.00 0.00 C ATOM 318 O LYS A 22 36.831 19.079 27.850 1.00 0.00 O ATOM 319 CB LYS A 22 35.153 21.897 27.789 1.00 0.00 C ATOM 320 CG LYS A 22 36.637 22.303 27.718 1.00 0.00 C ATOM 321 CD LYS A 22 36.861 23.814 27.878 1.00 0.00 C ATOM 322 CE LYS A 22 36.426 24.569 26.615 1.00 0.00 C ATOM 323 NZ LYS A 22 36.621 26.031 26.748 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.918 20.891 27.820 1.00 0.00 H new ATOM 0 HA LYS A 22 35.287 20.298 26.363 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.571 22.549 27.138 1.00 0.00 H new ATOM 0 HB3 LYS A 22 34.787 22.050 28.804 1.00 0.00 H new ATOM 0 HG2 LYS A 22 37.188 21.776 28.497 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.050 21.981 26.762 1.00 0.00 H new ATOM 0 HD2 LYS A 22 36.299 24.180 28.737 1.00 0.00 H new ATOM 0 HD3 LYS A 22 37.914 24.010 28.079 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.995 24.204 25.760 1.00 0.00 H new ATOM 0 HE3 LYS A 22 35.376 24.360 26.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 36.315 26.503 25.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 36.058 26.385 27.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 37.627 26.233 26.916 1.00 0.00 H new ATOM 337 N ALA A 23 35.108 18.915 29.299 1.00 0.00 N ATOM 338 CA ALA A 23 35.662 17.835 30.115 1.00 0.00 C ATOM 339 C ALA A 23 35.748 16.485 29.366 1.00 0.00 C ATOM 340 O ALA A 23 36.600 15.659 29.699 1.00 0.00 O ATOM 341 CB ALA A 23 34.811 17.720 31.385 1.00 0.00 C ATOM 0 H ALA A 23 34.197 19.237 29.626 1.00 0.00 H new ATOM 0 HA ALA A 23 36.694 18.081 30.366 1.00 0.00 H new ATOM 0 HB1 ALA A 23 35.202 16.920 32.014 1.00 0.00 H new ATOM 0 HB2 ALA A 23 34.845 18.662 31.932 1.00 0.00 H new ATOM 0 HB3 ALA A 23 33.780 17.496 31.113 1.00 0.00 H new ATOM 347 N GLU A 24 34.932 16.268 28.328 1.00 0.00 N ATOM 348 CA GLU A 24 35.024 15.130 27.391 1.00 0.00 C ATOM 349 C GLU A 24 35.859 15.451 26.130 1.00 0.00 C ATOM 350 O GLU A 24 35.925 14.637 25.203 1.00 0.00 O ATOM 351 CB GLU A 24 33.623 14.631 26.984 1.00 0.00 C ATOM 352 CG GLU A 24 32.652 14.414 28.153 1.00 0.00 C ATOM 353 CD GLU A 24 31.589 13.362 27.812 1.00 0.00 C ATOM 354 OE1 GLU A 24 30.989 13.400 26.718 1.00 0.00 O ATOM 355 OE2 GLU A 24 31.352 12.445 28.639 1.00 0.00 O1- ATOM 0 H GLU A 24 34.162 16.898 28.105 1.00 0.00 H new ATOM 0 HA GLU A 24 35.545 14.338 27.929 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.183 15.350 26.293 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.731 13.692 26.441 1.00 0.00 H new ATOM 0 HG2 GLU A 24 33.208 14.098 29.036 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.165 15.357 28.403 1.00 0.00 H new ATOM 362 N ASP A 25 36.490 16.632 26.094 1.00 0.00 N ATOM 363 CA ASP A 25 37.204 17.231 24.959 1.00 0.00 C ATOM 364 C ASP A 25 36.303 17.580 23.746 1.00 0.00 C ATOM 365 O ASP A 25 36.708 17.465 22.584 1.00 0.00 O ATOM 366 CB ASP A 25 38.489 16.435 24.654 1.00 0.00 C ATOM 367 CG ASP A 25 39.710 17.340 24.521 1.00 0.00 C ATOM 368 OD1 ASP A 25 40.304 17.397 23.416 1.00 0.00 O ATOM 369 OD2 ASP A 25 40.100 17.961 25.536 1.00 0.00 O1- ATOM 0 H ASP A 25 36.517 17.236 26.915 1.00 0.00 H new ATOM 0 HA ASP A 25 37.537 18.226 25.254 1.00 0.00 H new ATOM 0 HB2 ASP A 25 38.662 15.709 25.449 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.355 15.871 23.731 1.00 0.00 H new ATOM 374 N LYS A 26 35.064 18.013 24.025 1.00 0.00 N ATOM 375 CA LYS A 26 33.970 18.299 23.081 1.00 0.00 C ATOM 376 C LYS A 26 33.356 19.699 23.263 1.00 0.00 C ATOM 377 O LYS A 26 33.353 20.256 24.355 1.00 0.00 O ATOM 378 CB LYS A 26 32.883 17.227 23.303 1.00 0.00 C ATOM 379 CG LYS A 26 33.147 15.917 22.544 1.00 0.00 C ATOM 380 CD LYS A 26 32.624 16.080 21.116 1.00 0.00 C ATOM 381 CE LYS A 26 32.934 14.909 20.181 1.00 0.00 C ATOM 382 NZ LYS A 26 31.980 13.788 20.347 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.778 18.186 24.989 1.00 0.00 H new ATOM 0 HA LYS A 26 34.374 18.276 22.069 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.810 17.011 24.369 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.919 17.629 22.992 1.00 0.00 H new ATOM 0 HG2 LYS A 26 34.213 15.691 22.535 1.00 0.00 H new ATOM 0 HG3 LYS A 26 32.648 15.084 23.039 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.544 16.220 21.154 1.00 0.00 H new ATOM 0 HD3 LYS A 26 33.049 16.989 20.690 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.908 15.255 19.148 1.00 0.00 H new ATOM 0 HE3 LYS A 26 33.946 14.553 20.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 32.231 13.019 19.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 32.022 13.438 21.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 31.016 14.119 20.139 1.00 0.00 H new ATOM 396 N GLU A 27 32.799 20.267 22.197 1.00 0.00 N ATOM 397 CA GLU A 27 31.957 21.465 22.255 1.00 0.00 C ATOM 398 C GLU A 27 30.563 21.070 22.770 1.00 0.00 C ATOM 399 O GLU A 27 30.178 19.906 22.699 1.00 0.00 O ATOM 400 CB GLU A 27 31.871 22.136 20.874 1.00 0.00 C ATOM 401 CG GLU A 27 33.172 22.827 20.430 1.00 0.00 C ATOM 402 CD GLU A 27 33.359 24.214 21.061 1.00 0.00 C ATOM 403 OE1 GLU A 27 33.289 25.224 20.306 1.00 0.00 O ATOM 404 OE2 GLU A 27 33.601 24.335 22.277 1.00 0.00 O1- ATOM 0 H GLU A 27 32.920 19.904 21.251 1.00 0.00 H new ATOM 0 HA GLU A 27 32.398 22.190 22.940 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.600 21.384 20.133 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.068 22.873 20.889 1.00 0.00 H new ATOM 0 HG2 GLU A 27 34.021 22.196 20.694 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.173 22.924 19.344 1.00 0.00 H new ATOM 411 N GLY A 28 29.801 22.027 23.292 1.00 0.00 N ATOM 412 CA GLY A 28 28.457 21.822 23.861 1.00 0.00 C ATOM 413 C GLY A 28 27.453 22.935 23.540 1.00 0.00 C ATOM 414 O GLY A 28 27.830 24.109 23.446 1.00 0.00 O ATOM 0 H GLY A 28 30.104 23.000 23.336 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.061 20.876 23.492 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.545 21.731 24.944 1.00 0.00 H new ATOM 418 N ILE A 29 26.178 22.575 23.358 1.00 0.00 N ATOM 419 CA ILE A 29 25.098 23.485 22.968 1.00 0.00 C ATOM 420 C ILE A 29 23.777 23.078 23.631 1.00 0.00 C ATOM 421 O ILE A 29 23.488 21.892 23.791 1.00 0.00 O ATOM 422 CB ILE A 29 25.033 23.577 21.425 1.00 0.00 C ATOM 423 CG1 ILE A 29 24.060 24.661 20.911 1.00 0.00 C ATOM 424 CG2 ILE A 29 24.826 22.226 20.725 1.00 0.00 C ATOM 425 CD1 ILE A 29 22.625 24.206 20.608 1.00 0.00 C ATOM 0 H ILE A 29 25.861 21.614 23.482 1.00 0.00 H new ATOM 0 HA ILE A 29 25.301 24.492 23.332 1.00 0.00 H new ATOM 0 HB ILE A 29 26.032 23.905 21.137 1.00 0.00 H new ATOM 0 HG12 ILE A 29 24.016 25.459 21.652 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.480 25.093 20.003 1.00 0.00 H new ATOM 0 HG21 ILE A 29 24.792 22.377 19.646 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.651 21.558 20.972 1.00 0.00 H new ATOM 0 HG23 ILE A 29 23.888 21.783 21.060 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.041 25.056 20.255 1.00 0.00 H new ATOM 0 HD12 ILE A 29 22.643 23.434 19.839 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.171 23.805 21.514 1.00 0.00 H new ATOM 437 N CYS A 30 22.976 24.055 24.054 1.00 0.00 N ATOM 438 CA CYS A 30 21.732 23.806 24.779 1.00 0.00 C ATOM 439 C CYS A 30 20.574 23.357 23.867 1.00 0.00 C ATOM 440 O CYS A 30 20.132 24.080 22.971 1.00 0.00 O ATOM 441 CB CYS A 30 21.357 25.044 25.600 1.00 0.00 C ATOM 442 SG CYS A 30 22.516 25.460 26.926 1.00 0.00 S ATOM 0 H CYS A 30 23.173 25.044 23.903 1.00 0.00 H new ATOM 0 HA CYS A 30 21.909 22.968 25.453 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.277 25.897 24.927 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.370 24.888 26.036 1.00 0.00 H new ATOM 447 N HIS A 31 20.047 22.165 24.142 1.00 0.00 N ATOM 448 CA HIS A 31 18.809 21.620 23.570 1.00 0.00 C ATOM 449 C HIS A 31 17.757 21.480 24.674 1.00 0.00 C ATOM 450 O HIS A 31 17.789 20.545 25.477 1.00 0.00 O ATOM 451 CB HIS A 31 19.097 20.277 22.890 1.00 0.00 C ATOM 452 CG HIS A 31 19.711 20.392 21.524 1.00 0.00 C ATOM 453 ND1 HIS A 31 19.130 19.913 20.349 1.00 0.00 N ATOM 454 CD2 HIS A 31 20.954 20.871 21.243 1.00 0.00 C ATOM 455 CE1 HIS A 31 20.047 20.100 19.384 1.00 0.00 C ATOM 456 NE2 HIS A 31 21.146 20.676 19.895 1.00 0.00 N ATOM 0 H HIS A 31 20.488 21.521 24.799 1.00 0.00 H new ATOM 0 HA HIS A 31 18.418 22.298 22.812 1.00 0.00 H new ATOM 0 HB2 HIS A 31 19.764 19.697 23.527 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.165 19.717 22.810 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.650 21.315 21.939 1.00 0.00 H new ATOM 0 HE1 HIS A 31 19.918 19.826 18.347 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.984 20.927 19.371 1.00 0.00 H new ATOM 464 N GLY A 32 16.834 22.439 24.719 1.00 0.00 N ATOM 465 CA GLY A 32 15.833 22.596 25.770 1.00 0.00 C ATOM 466 C GLY A 32 16.491 22.920 27.113 1.00 0.00 C ATOM 467 O GLY A 32 17.303 23.842 27.227 1.00 0.00 O ATOM 0 H GLY A 32 16.761 23.155 23.996 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.139 23.392 25.500 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.248 21.680 25.859 1.00 0.00 H new ATOM 471 N THR A 33 16.145 22.127 28.126 1.00 0.00 N ATOM 472 CA THR A 33 16.673 22.187 29.502 1.00 0.00 C ATOM 473 C THR A 33 17.918 21.318 29.732 1.00 0.00 C ATOM 474 O THR A 33 18.208 20.944 30.872 1.00 0.00 O ATOM 475 CB THR A 33 15.585 21.841 30.531 1.00 0.00 C ATOM 476 OG1 THR A 33 15.227 20.477 30.438 1.00 0.00 O ATOM 477 CG2 THR A 33 14.312 22.656 30.340 1.00 0.00 C ATOM 0 H THR A 33 15.454 21.385 28.011 1.00 0.00 H new ATOM 0 HA THR A 33 16.990 23.220 29.643 1.00 0.00 H new ATOM 0 HB THR A 33 16.016 22.073 31.505 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.535 20.275 31.101 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.580 22.369 31.095 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.541 23.717 30.441 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.904 22.466 29.347 1.00 0.00 H new ATOM 485 N LYS A 34 18.627 20.935 28.660 1.00 0.00 N ATOM 486 CA LYS A 34 19.777 20.012 28.682 1.00 0.00 C ATOM 487 C LYS A 34 20.880 20.434 27.698 1.00 0.00 C ATOM 488 O LYS A 34 20.650 21.220 26.780 1.00 0.00 O ATOM 489 CB LYS A 34 19.293 18.587 28.344 1.00 0.00 C ATOM 490 CG LYS A 34 18.315 17.934 29.338 1.00 0.00 C ATOM 491 CD LYS A 34 18.935 17.669 30.716 1.00 0.00 C ATOM 492 CE LYS A 34 18.053 16.694 31.497 1.00 0.00 C ATOM 493 NZ LYS A 34 18.534 16.480 32.880 1.00 0.00 N1+ ATOM 0 H LYS A 34 18.410 21.269 27.721 1.00 0.00 H new ATOM 0 HA LYS A 34 20.208 20.039 29.683 1.00 0.00 H new ATOM 0 HB2 LYS A 34 18.815 18.613 27.365 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.168 17.943 28.255 1.00 0.00 H new ATOM 0 HG2 LYS A 34 17.445 18.579 29.457 1.00 0.00 H new ATOM 0 HG3 LYS A 34 17.959 16.992 28.921 1.00 0.00 H new ATOM 0 HD2 LYS A 34 19.937 17.257 30.602 1.00 0.00 H new ATOM 0 HD3 LYS A 34 19.036 18.604 31.266 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.032 17.075 31.525 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.022 15.738 30.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 17.903 15.812 33.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 19.498 16.091 32.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 18.539 17.386 33.390 1.00 0.00 H new ATOM 507 N CYS A 35 22.081 19.886 27.884 1.00 0.00 N ATOM 508 CA CYS A 35 23.220 20.048 26.976 1.00 0.00 C ATOM 509 C CYS A 35 23.226 18.974 25.875 1.00 0.00 C ATOM 510 O CYS A 35 22.677 17.891 26.077 1.00 0.00 O ATOM 511 CB CYS A 35 24.502 19.961 27.809 1.00 0.00 C ATOM 512 SG CYS A 35 26.006 20.629 27.060 1.00 0.00 S ATOM 0 H CYS A 35 22.296 19.301 28.692 1.00 0.00 H new ATOM 0 HA CYS A 35 23.149 21.014 26.476 1.00 0.00 H new ATOM 0 HB2 CYS A 35 24.331 20.482 28.751 1.00 0.00 H new ATOM 0 HB3 CYS A 35 24.679 18.913 28.052 1.00 0.00 H new ATOM 517 N LYS A 36 23.896 19.236 24.752 1.00 0.00 N ATOM 518 CA LYS A 36 24.175 18.292 23.662 1.00 0.00 C ATOM 519 C LYS A 36 25.610 18.546 23.190 1.00 0.00 C ATOM 520 O LYS A 36 25.928 19.677 22.828 1.00 0.00 O ATOM 521 CB LYS A 36 23.132 18.545 22.552 1.00 0.00 C ATOM 522 CG LYS A 36 23.213 17.709 21.261 1.00 0.00 C ATOM 523 CD LYS A 36 22.765 16.241 21.389 1.00 0.00 C ATOM 524 CE LYS A 36 23.906 15.333 21.854 1.00 0.00 C ATOM 525 NZ LYS A 36 23.449 13.945 22.094 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.281 20.162 24.566 1.00 0.00 H new ATOM 0 HA LYS A 36 24.098 17.249 23.968 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.144 18.391 22.985 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.196 19.596 22.271 1.00 0.00 H new ATOM 0 HG2 LYS A 36 22.602 18.191 20.498 1.00 0.00 H new ATOM 0 HG3 LYS A 36 24.242 17.726 20.902 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.938 16.175 22.095 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.392 15.890 20.427 1.00 0.00 H new ATOM 0 HE2 LYS A 36 24.696 15.330 21.103 1.00 0.00 H new ATOM 0 HE3 LYS A 36 24.339 15.735 22.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 24.253 13.364 22.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.714 13.944 22.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 23.059 13.551 21.214 1.00 0.00 H new ATOM 539 N CYS A 37 26.479 17.538 23.237 1.00 0.00 N ATOM 540 CA CYS A 37 27.882 17.696 22.847 1.00 0.00 C ATOM 541 C CYS A 37 28.115 17.507 21.336 1.00 0.00 C ATOM 542 O CYS A 37 27.621 16.553 20.728 1.00 0.00 O ATOM 543 CB CYS A 37 28.804 16.805 23.689 1.00 0.00 C ATOM 544 SG CYS A 37 28.725 17.039 25.490 1.00 0.00 S ATOM 0 H CYS A 37 26.235 16.596 23.543 1.00 0.00 H new ATOM 0 HA CYS A 37 28.145 18.733 23.059 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.568 15.764 23.469 1.00 0.00 H new ATOM 0 HB3 CYS A 37 29.831 16.974 23.367 1.00 0.00 H new ATOM 549 N GLY A 38 28.896 18.419 20.756 1.00 0.00 N ATOM 550 CA GLY A 38 29.119 18.625 19.327 1.00 0.00 C ATOM 551 C GLY A 38 30.450 18.082 18.802 1.00 0.00 C ATOM 552 O GLY A 38 30.741 16.894 18.919 1.00 0.00 O ATOM 0 H GLY A 38 29.429 19.083 21.317 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.307 18.153 18.775 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.069 19.693 19.116 1.00 0.00 H new ATOM 556 N VAL A 39 31.251 18.965 18.203 1.00 0.00 N ATOM 557 CA VAL A 39 32.582 18.675 17.633 1.00 0.00 C ATOM 558 C VAL A 39 33.730 18.788 18.652 1.00 0.00 C ATOM 559 O VAL A 39 33.584 19.471 19.663 1.00 0.00 O ATOM 560 CB VAL A 39 32.865 19.559 16.399 1.00 0.00 C ATOM 561 CG1 VAL A 39 32.040 19.062 15.212 1.00 0.00 C ATOM 562 CG2 VAL A 39 32.606 21.051 16.633 1.00 0.00 C ATOM 0 H VAL A 39 30.986 19.944 18.094 1.00 0.00 H new ATOM 0 HA VAL A 39 32.548 17.630 17.324 1.00 0.00 H new ATOM 0 HB VAL A 39 33.931 19.468 16.189 1.00 0.00 H new ATOM 0 HG11 VAL A 39 32.241 19.687 14.342 1.00 0.00 H new ATOM 0 HG12 VAL A 39 32.310 18.030 14.988 1.00 0.00 H new ATOM 0 HG13 VAL A 39 30.980 19.114 15.459 1.00 0.00 H new ATOM 0 HG21 VAL A 39 32.827 21.606 15.721 1.00 0.00 H new ATOM 0 HG22 VAL A 39 31.561 21.201 16.904 1.00 0.00 H new ATOM 0 HG23 VAL A 39 33.245 21.409 17.440 1.00 0.00 H new ATOM 572 N PRO A 40 34.880 18.124 18.428 1.00 0.00 N ATOM 573 CA PRO A 40 36.040 18.159 19.326 1.00 0.00 C ATOM 574 C PRO A 40 36.668 19.560 19.457 1.00 0.00 C ATOM 575 O PRO A 40 36.682 20.341 18.500 1.00 0.00 O ATOM 576 CB PRO A 40 37.024 17.117 18.776 1.00 0.00 C ATOM 577 CG PRO A 40 36.614 16.939 17.316 1.00 0.00 C ATOM 578 CD PRO A 40 35.107 17.175 17.351 1.00 0.00 C ATOM 0 HA PRO A 40 35.742 17.921 20.347 1.00 0.00 H new ATOM 0 HB2 PRO A 40 38.055 17.461 18.860 1.00 0.00 H new ATOM 0 HB3 PRO A 40 36.956 16.178 19.325 1.00 0.00 H new ATOM 0 HG2 PRO A 40 37.119 17.653 16.665 1.00 0.00 H new ATOM 0 HG3 PRO A 40 36.858 15.943 16.947 1.00 0.00 H new ATOM 0 HD2 PRO A 40 34.751 17.571 16.400 1.00 0.00 H new ATOM 0 HD3 PRO A 40 34.569 16.244 17.530 1.00 0.00 H new