USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=3 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 Set 1.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -144:sc= 1.08 (180deg=-0.0999) USER MOD Single : A 4 GLN : amide:sc= 0.797 K(o=0.8,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.886 K(o=0.89,f=-4.8!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -147:sc= 1.26 (180deg=0.101) 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= -0.438 X(o=-0.44,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLN A 4 20.156 20.608 35.085 1.00 0.00 N ATOM 50 CA GLN A 4 19.836 21.279 33.813 1.00 0.00 C ATOM 51 C GLN A 4 21.072 21.783 33.048 1.00 0.00 C ATOM 52 O GLN A 4 20.942 22.401 31.995 1.00 0.00 O ATOM 53 CB GLN A 4 18.793 22.395 34.050 1.00 0.00 C ATOM 54 CG GLN A 4 19.381 23.640 34.734 1.00 0.00 C ATOM 55 CD GLN A 4 18.347 24.720 35.025 1.00 0.00 C ATOM 56 OE1 GLN A 4 17.982 24.975 36.167 1.00 0.00 O ATOM 57 NE2 GLN A 4 17.866 25.417 34.020 1.00 0.00 N ATOM 0 HA GLN A 4 19.398 20.527 33.156 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.358 22.685 33.094 1.00 0.00 H new ATOM 0 HB3 GLN A 4 17.982 22.001 34.663 1.00 0.00 H new ATOM 0 HG2 GLN A 4 19.855 23.341 35.669 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.163 24.058 34.100 1.00 0.00 H new ATOM 0 HE21 GLN A 4 18.165 25.211 33.067 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.194 26.164 34.193 1.00 0.00 H new ATOM 66 N PHE A 5 22.276 21.550 33.578 1.00 0.00 N ATOM 67 CA PHE A 5 23.551 22.040 33.037 1.00 0.00 C ATOM 68 C PHE A 5 23.613 23.575 32.856 1.00 0.00 C ATOM 69 O PHE A 5 24.325 24.071 31.987 1.00 0.00 O ATOM 70 CB PHE A 5 23.911 21.282 31.750 1.00 0.00 C ATOM 71 CG PHE A 5 23.920 19.774 31.864 1.00 0.00 C ATOM 72 CD1 PHE A 5 22.741 19.035 31.660 1.00 0.00 C ATOM 73 CD2 PHE A 5 25.119 19.100 32.146 1.00 0.00 C ATOM 74 CE1 PHE A 5 22.759 17.633 31.753 1.00 0.00 C ATOM 75 CE2 PHE A 5 25.131 17.699 32.234 1.00 0.00 C ATOM 76 CZ PHE A 5 23.956 16.960 32.034 1.00 0.00 C ATOM 0 H PHE A 5 22.396 20.996 34.426 1.00 0.00 H new ATOM 0 HA PHE A 5 24.312 21.828 33.789 1.00 0.00 H new ATOM 0 HB2 PHE A 5 23.203 21.566 30.972 1.00 0.00 H new ATOM 0 HB3 PHE A 5 24.897 21.610 31.419 1.00 0.00 H new ATOM 0 HD1 PHE A 5 21.818 19.547 31.431 1.00 0.00 H new ATOM 0 HD2 PHE A 5 26.031 19.659 32.295 1.00 0.00 H new ATOM 0 HE1 PHE A 5 21.848 17.072 31.607 1.00 0.00 H new ATOM 0 HE2 PHE A 5 26.054 17.185 32.458 1.00 0.00 H new ATOM 0 HZ PHE A 5 23.973 15.882 32.096 1.00 0.00 H new ATOM 86 N GLY A 6 22.816 24.335 33.618 1.00 0.00 N ATOM 87 CA GLY A 6 22.648 25.786 33.431 1.00 0.00 C ATOM 88 C GLY A 6 21.821 26.198 32.197 1.00 0.00 C ATOM 89 O GLY A 6 21.506 27.381 32.032 1.00 0.00 O ATOM 0 H GLY A 6 22.264 23.959 34.389 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.173 26.198 34.321 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.635 26.243 33.356 1.00 0.00 H new ATOM 93 N CYS A 7 21.415 25.238 31.362 1.00 0.00 N ATOM 94 CA CYS A 7 20.625 25.455 30.161 1.00 0.00 C ATOM 95 C CYS A 7 19.121 25.528 30.449 1.00 0.00 C ATOM 96 O CYS A 7 18.580 24.772 31.258 1.00 0.00 O ATOM 97 CB CYS A 7 20.890 24.318 29.165 1.00 0.00 C ATOM 98 SG CYS A 7 22.555 24.246 28.461 1.00 0.00 S ATOM 0 H CYS A 7 21.639 24.255 31.515 1.00 0.00 H new ATOM 0 HA CYS A 7 20.927 26.416 29.745 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.688 23.371 29.665 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.175 24.406 28.347 1.00 0.00 H new ATOM 103 N PHE A 8 18.426 26.406 29.732 1.00 0.00 N ATOM 104 CA PHE A 8 16.962 26.440 29.661 1.00 0.00 C ATOM 105 C PHE A 8 16.508 27.058 28.331 1.00 0.00 C ATOM 106 O PHE A 8 17.120 28.014 27.859 1.00 0.00 O ATOM 107 CB PHE A 8 16.385 27.193 30.868 1.00 0.00 C ATOM 108 CG PHE A 8 14.873 27.202 30.920 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.151 28.241 30.302 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.186 26.169 31.582 1.00 0.00 C ATOM 111 CE1 PHE A 8 12.745 28.231 30.328 1.00 0.00 C ATOM 112 CE2 PHE A 8 12.780 26.161 31.607 1.00 0.00 C ATOM 113 CZ PHE A 8 12.060 27.188 30.977 1.00 0.00 C ATOM 0 H PHE A 8 18.872 27.131 29.170 1.00 0.00 H new ATOM 0 HA PHE A 8 16.579 25.420 29.698 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.767 26.740 31.783 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.744 28.222 30.847 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.677 29.045 29.808 1.00 0.00 H new ATOM 0 HD2 PHE A 8 14.739 25.381 32.072 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.191 29.025 29.849 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.254 25.364 32.111 1.00 0.00 H new ATOM 0 HZ PHE A 8 10.980 27.177 30.991 1.00 0.00 H new ATOM 123 N ALA A 9 15.445 26.517 27.725 1.00 0.00 N ATOM 124 CA ALA A 9 14.859 26.988 26.463 1.00 0.00 C ATOM 125 C ALA A 9 15.907 27.258 25.358 1.00 0.00 C ATOM 126 O ALA A 9 15.893 28.305 24.713 1.00 0.00 O ATOM 127 CB ALA A 9 13.922 28.170 26.747 1.00 0.00 C ATOM 0 H ALA A 9 14.952 25.712 28.112 1.00 0.00 H new ATOM 0 HA ALA A 9 14.258 26.184 26.038 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.486 28.521 25.812 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.127 27.850 27.421 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.487 28.979 27.210 1.00 0.00 H new ATOM 133 N ASN A 10 16.830 26.310 25.153 1.00 0.00 N ATOM 134 CA ASN A 10 17.943 26.388 24.186 1.00 0.00 C ATOM 135 C ASN A 10 19.003 27.488 24.452 1.00 0.00 C ATOM 136 O ASN A 10 19.772 27.816 23.545 1.00 0.00 O ATOM 137 CB ASN A 10 17.396 26.444 22.740 1.00 0.00 C ATOM 138 CG ASN A 10 16.392 25.403 22.395 1.00 0.00 C ATOM 139 OD1 ASN A 10 16.289 24.328 22.968 1.00 0.00 O ATOM 140 ND2 ASN A 10 15.620 25.701 21.397 1.00 0.00 N ATOM 0 H ASN A 10 16.826 25.433 25.673 1.00 0.00 H new ATOM 0 HA ASN A 10 18.507 25.466 24.330 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.948 27.424 22.577 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.235 26.358 22.049 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.915 25.035 21.081 1.00 0.00 H new ATOM 0 HD22 ASN A 10 15.717 26.602 20.928 1.00 0.00 H new ATOM 147 N VAL A 11 19.073 28.052 25.669 1.00 0.00 N ATOM 148 CA VAL A 11 19.991 29.151 26.032 1.00 0.00 C ATOM 149 C VAL A 11 20.726 28.890 27.355 1.00 0.00 C ATOM 150 O VAL A 11 20.187 28.302 28.291 1.00 0.00 O ATOM 151 CB VAL A 11 19.240 30.504 26.086 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.183 31.689 26.347 1.00 0.00 C ATOM 153 CG2 VAL A 11 18.528 30.818 24.765 1.00 0.00 C ATOM 0 H VAL A 11 18.483 27.753 26.445 1.00 0.00 H new ATOM 0 HA VAL A 11 20.747 29.199 25.248 1.00 0.00 H new ATOM 0 HB VAL A 11 18.527 30.389 26.903 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.606 32.614 26.375 1.00 0.00 H new ATOM 0 HG12 VAL A 11 20.689 31.548 27.302 1.00 0.00 H new ATOM 0 HG13 VAL A 11 20.923 31.748 25.549 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.014 31.776 24.847 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.261 30.867 23.960 1.00 0.00 H new ATOM 0 HG23 VAL A 11 17.802 30.034 24.548 1.00 0.00 H new ATOM 163 N ASP A 12 21.957 29.394 27.458 1.00 0.00 N ATOM 164 CA ASP A 12 22.837 29.410 28.642 1.00 0.00 C ATOM 165 C ASP A 12 22.404 30.421 29.741 1.00 0.00 C ATOM 166 O ASP A 12 23.228 31.094 30.371 1.00 0.00 O ATOM 167 CB ASP A 12 24.294 29.596 28.161 1.00 0.00 C ATOM 168 CG ASP A 12 24.623 31.007 27.652 1.00 0.00 C ATOM 169 OD1 ASP A 12 24.020 31.470 26.651 1.00 0.00 O ATOM 170 OD2 ASP A 12 25.510 31.670 28.246 1.00 0.00 O1- ATOM 0 H ASP A 12 22.405 29.838 26.656 1.00 0.00 H new ATOM 0 HA ASP A 12 22.752 28.452 29.155 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.968 29.354 28.983 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.494 28.880 27.364 1.00 0.00 H new ATOM 175 N VAL A 13 21.093 30.579 29.962 1.00 0.00 N ATOM 176 CA VAL A 13 20.506 31.622 30.835 1.00 0.00 C ATOM 177 C VAL A 13 20.892 31.499 32.308 1.00 0.00 C ATOM 178 O VAL A 13 21.049 32.529 32.966 1.00 0.00 O ATOM 179 CB VAL A 13 18.965 31.677 30.748 1.00 0.00 C ATOM 180 CG1 VAL A 13 18.522 32.598 29.616 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.300 30.317 30.539 1.00 0.00 C ATOM 0 H VAL A 13 20.390 29.977 29.534 1.00 0.00 H new ATOM 0 HA VAL A 13 20.935 32.544 30.443 1.00 0.00 H new ATOM 0 HB VAL A 13 18.644 32.056 31.718 1.00 0.00 H new ATOM 0 HG11 VAL A 13 17.433 32.623 29.572 1.00 0.00 H new ATOM 0 HG12 VAL A 13 18.901 33.604 29.796 1.00 0.00 H new ATOM 0 HG13 VAL A 13 18.915 32.226 28.670 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.219 30.445 30.489 1.00 0.00 H new ATOM 0 HG22 VAL A 13 18.657 29.877 29.608 1.00 0.00 H new ATOM 0 HG23 VAL A 13 18.550 29.658 31.371 1.00 0.00 H new ATOM 191 N LYS A 14 21.075 30.273 32.813 1.00 0.00 N ATOM 192 CA LYS A 14 21.482 29.995 34.209 1.00 0.00 C ATOM 193 C LYS A 14 22.953 29.574 34.352 1.00 0.00 C ATOM 194 O LYS A 14 23.513 29.703 35.439 1.00 0.00 O ATOM 195 CB LYS A 14 20.524 28.973 34.864 1.00 0.00 C ATOM 196 CG LYS A 14 19.021 29.299 34.756 1.00 0.00 C ATOM 197 CD LYS A 14 18.644 30.643 35.396 1.00 0.00 C ATOM 198 CE LYS A 14 17.172 31.009 35.175 1.00 0.00 C ATOM 199 NZ LYS A 14 16.238 30.133 35.917 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.944 29.427 32.259 1.00 0.00 H new ATOM 0 HA LYS A 14 21.403 30.939 34.748 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.699 27.997 34.411 1.00 0.00 H new ATOM 0 HB3 LYS A 14 20.783 28.885 35.919 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.734 29.312 33.705 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.448 28.504 35.233 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.847 30.601 36.466 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.276 31.428 34.982 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.011 32.043 35.480 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.946 30.952 34.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.259 30.430 35.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.367 29.148 35.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.430 30.205 36.937 1.00 0.00 H new ATOM 213 N GLY A 15 23.594 29.110 33.279 1.00 0.00 N ATOM 214 CA GLY A 15 25.026 28.782 33.230 1.00 0.00 C ATOM 215 C GLY A 15 25.431 28.124 31.909 1.00 0.00 C ATOM 216 O GLY A 15 24.571 27.877 31.064 1.00 0.00 O ATOM 0 H GLY A 15 23.120 28.946 32.391 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.609 29.692 33.373 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.271 28.114 34.055 1.00 0.00 H new ATOM 220 N ASP A 16 26.724 27.836 31.728 1.00 0.00 N ATOM 221 CA ASP A 16 27.221 27.093 30.560 1.00 0.00 C ATOM 222 C ASP A 16 27.176 25.574 30.783 1.00 0.00 C ATOM 223 O ASP A 16 27.246 25.088 31.918 1.00 0.00 O ATOM 224 CB ASP A 16 28.624 27.565 30.116 1.00 0.00 C ATOM 225 CG ASP A 16 29.775 26.713 30.666 1.00 0.00 C ATOM 226 OD1 ASP A 16 30.034 26.770 31.886 1.00 0.00 O ATOM 227 OD2 ASP A 16 30.443 25.994 29.887 1.00 0.00 O1- ATOM 0 H ASP A 16 27.456 28.110 32.384 1.00 0.00 H new ATOM 0 HA ASP A 16 26.540 27.318 29.739 1.00 0.00 H new ATOM 0 HB2 ASP A 16 28.670 27.559 29.027 1.00 0.00 H new ATOM 0 HB3 ASP A 16 28.766 28.598 30.435 1.00 0.00 H new ATOM 232 N CYS A 17 27.164 24.827 29.679 1.00 0.00 N ATOM 233 CA CYS A 17 27.326 23.376 29.671 1.00 0.00 C ATOM 234 C CYS A 17 28.533 22.894 28.849 1.00 0.00 C ATOM 235 O CYS A 17 28.869 21.707 28.862 1.00 0.00 O ATOM 236 CB CYS A 17 26.012 22.756 29.212 1.00 0.00 C ATOM 237 SG CYS A 17 25.749 22.573 27.430 1.00 0.00 S ATOM 0 H CYS A 17 27.039 25.223 28.747 1.00 0.00 H new ATOM 0 HA CYS A 17 27.556 23.043 30.683 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.929 21.769 29.667 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.198 23.360 29.611 1.00 0.00 H new ATOM 242 N LYS A 18 29.228 23.802 28.154 1.00 0.00 N ATOM 243 CA LYS A 18 30.426 23.475 27.376 1.00 0.00 C ATOM 244 C LYS A 18 31.544 22.913 28.254 1.00 0.00 C ATOM 245 O LYS A 18 32.231 22.012 27.788 1.00 0.00 O ATOM 246 CB LYS A 18 30.858 24.684 26.530 1.00 0.00 C ATOM 247 CG LYS A 18 31.917 24.299 25.479 1.00 0.00 C ATOM 248 CD LYS A 18 33.351 24.632 25.906 1.00 0.00 C ATOM 249 CE LYS A 18 33.713 26.110 25.712 1.00 0.00 C ATOM 250 NZ LYS A 18 33.724 26.507 24.285 1.00 0.00 N1+ ATOM 0 H LYS A 18 28.973 24.789 28.116 1.00 0.00 H new ATOM 0 HA LYS A 18 30.182 22.671 26.681 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.987 25.107 26.030 1.00 0.00 H new ATOM 0 HB3 LYS A 18 31.259 25.459 27.183 1.00 0.00 H new ATOM 0 HG2 LYS A 18 31.845 23.230 25.277 1.00 0.00 H new ATOM 0 HG3 LYS A 18 31.695 24.815 24.545 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.481 24.368 26.955 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.045 24.017 25.334 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.998 26.730 26.253 1.00 0.00 H new ATOM 0 HE3 LYS A 18 34.694 26.301 26.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 34.451 27.235 24.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 33.937 25.677 23.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 32.792 26.888 24.023 1.00 0.00 H new ATOM 264 N ARG A 19 31.677 23.316 29.526 1.00 0.00 N ATOM 265 CA ARG A 19 32.606 22.664 30.480 1.00 0.00 C ATOM 266 C ARG A 19 32.332 21.160 30.679 1.00 0.00 C ATOM 267 O ARG A 19 33.281 20.378 30.685 1.00 0.00 O ATOM 268 CB ARG A 19 32.638 23.438 31.813 1.00 0.00 C ATOM 269 CG ARG A 19 33.591 24.642 31.717 1.00 0.00 C ATOM 270 CD ARG A 19 33.660 25.486 32.998 1.00 0.00 C ATOM 271 NE ARG A 19 32.538 26.434 33.075 1.00 0.00 N ATOM 272 CZ ARG A 19 32.419 27.494 33.851 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.258 27.805 34.793 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 31.399 28.269 33.675 1.00 0.00 N ATOM 0 H ARG A 19 31.153 24.094 29.926 1.00 0.00 H new ATOM 0 HA ARG A 19 33.600 22.707 30.036 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.634 23.781 32.065 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.960 22.776 32.617 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.591 24.282 31.476 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.274 25.279 30.891 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.646 24.831 33.869 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.603 26.032 33.026 1.00 0.00 H new ATOM 0 HE ARG A 19 31.754 26.248 32.450 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.070 27.213 34.969 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.105 28.641 35.357 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.713 28.053 32.951 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.280 29.096 34.260 1.00 0.00 H new ATOM 288 N HIS A 20 31.068 20.727 30.729 1.00 0.00 N ATOM 289 CA HIS A 20 30.688 19.301 30.807 1.00 0.00 C ATOM 290 C HIS A 20 31.083 18.511 29.541 1.00 0.00 C ATOM 291 O HIS A 20 31.591 17.396 29.660 1.00 0.00 O ATOM 292 CB HIS A 20 29.185 19.193 31.150 1.00 0.00 C ATOM 293 CG HIS A 20 28.520 17.913 30.718 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.517 16.709 31.426 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.807 17.757 29.565 1.00 0.00 C ATOM 296 CE1 HIS A 20 27.819 15.848 30.663 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.375 16.452 29.546 1.00 0.00 N ATOM 0 H HIS A 20 30.267 21.358 30.717 1.00 0.00 H new ATOM 0 HA HIS A 20 31.254 18.829 31.609 1.00 0.00 H new ATOM 0 HB2 HIS A 20 29.066 19.300 32.228 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.662 20.030 30.687 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.619 18.511 28.815 1.00 0.00 H new ATOM 0 HE1 HIS A 20 27.640 14.813 30.913 1.00 0.00 H new ATOM 0 HE2 HIS A 20 26.815 16.017 28.812 1.00 0.00 H new ATOM 305 N CYS A 21 30.948 19.098 28.347 1.00 0.00 N ATOM 306 CA CYS A 21 31.465 18.520 27.093 1.00 0.00 C ATOM 307 C CYS A 21 33.004 18.608 26.985 1.00 0.00 C ATOM 308 O CYS A 21 33.637 17.676 26.485 1.00 0.00 O ATOM 309 CB CYS A 21 30.744 19.195 25.920 1.00 0.00 C ATOM 310 SG CYS A 21 28.984 18.760 25.755 1.00 0.00 S ATOM 0 H CYS A 21 30.475 19.992 28.218 1.00 0.00 H new ATOM 0 HA CYS A 21 31.254 17.451 27.074 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.828 20.276 26.034 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.257 18.931 24.995 1.00 0.00 H new ATOM 315 N LYS A 22 33.650 19.651 27.529 1.00 0.00 N ATOM 316 CA LYS A 22 35.115 19.824 27.486 1.00 0.00 C ATOM 317 C LYS A 22 35.840 18.749 28.301 1.00 0.00 C ATOM 318 O LYS A 22 36.937 18.337 27.924 1.00 0.00 O ATOM 319 CB LYS A 22 35.486 21.255 27.919 1.00 0.00 C ATOM 320 CG LYS A 22 36.961 21.591 27.628 1.00 0.00 C ATOM 321 CD LYS A 22 37.279 23.087 27.789 1.00 0.00 C ATOM 322 CE LYS A 22 37.186 23.541 29.251 1.00 0.00 C ATOM 323 NZ LYS A 22 37.368 25.003 29.382 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.168 20.406 28.016 1.00 0.00 H new ATOM 0 HA LYS A 22 35.454 19.690 26.459 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.844 21.967 27.400 1.00 0.00 H new ATOM 0 HB3 LYS A 22 35.293 21.371 28.986 1.00 0.00 H new ATOM 0 HG2 LYS A 22 37.598 21.015 28.299 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.205 21.280 26.612 1.00 0.00 H new ATOM 0 HD2 LYS A 22 38.281 23.287 27.410 1.00 0.00 H new ATOM 0 HD3 LYS A 22 36.587 23.672 27.183 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.216 23.257 29.659 1.00 0.00 H new ATOM 0 HE3 LYS A 22 37.944 23.026 29.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.299 25.273 30.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 38.304 25.271 29.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.630 25.495 28.839 1.00 0.00 H new ATOM 337 N ALA A 23 35.192 18.204 29.332 1.00 0.00 N ATOM 338 CA ALA A 23 35.653 17.023 30.068 1.00 0.00 C ATOM 339 C ALA A 23 35.622 15.711 29.241 1.00 0.00 C ATOM 340 O ALA A 23 36.098 14.672 29.701 1.00 0.00 O ATOM 341 CB ALA A 23 34.817 16.919 31.348 1.00 0.00 C ATOM 0 H ALA A 23 34.312 18.579 29.687 1.00 0.00 H new ATOM 0 HA ALA A 23 36.708 17.153 30.308 1.00 0.00 H new ATOM 0 HB1 ALA A 23 35.135 16.048 31.921 1.00 0.00 H new ATOM 0 HB2 ALA A 23 34.956 17.818 31.948 1.00 0.00 H new ATOM 0 HB3 ALA A 23 33.764 16.817 31.087 1.00 0.00 H new ATOM 347 N GLU A 24 35.087 15.748 28.016 1.00 0.00 N ATOM 348 CA GLU A 24 35.097 14.683 26.999 1.00 0.00 C ATOM 349 C GLU A 24 35.760 15.144 25.686 1.00 0.00 C ATOM 350 O GLU A 24 35.548 14.553 24.626 1.00 0.00 O ATOM 351 CB GLU A 24 33.669 14.172 26.751 1.00 0.00 C ATOM 352 CG GLU A 24 33.019 13.665 28.040 1.00 0.00 C ATOM 353 CD GLU A 24 31.628 13.101 27.761 1.00 0.00 C ATOM 354 OE1 GLU A 24 30.615 13.717 28.169 1.00 0.00 O ATOM 355 OE2 GLU A 24 31.521 12.012 27.147 1.00 0.00 O1- ATOM 0 H GLU A 24 34.601 16.580 27.682 1.00 0.00 H new ATOM 0 HA GLU A 24 35.700 13.861 27.384 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.063 14.974 26.329 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.692 13.369 26.015 1.00 0.00 H new ATOM 0 HG2 GLU A 24 33.645 12.894 28.490 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.948 14.479 28.761 1.00 0.00 H new ATOM 362 N ASP A 25 36.558 16.217 25.748 1.00 0.00 N ATOM 363 CA ASP A 25 37.279 16.805 24.611 1.00 0.00 C ATOM 364 C ASP A 25 36.346 17.318 23.486 1.00 0.00 C ATOM 365 O ASP A 25 36.708 17.306 22.306 1.00 0.00 O ATOM 366 CB ASP A 25 38.386 15.824 24.166 1.00 0.00 C ATOM 367 CG ASP A 25 39.641 16.512 23.632 1.00 0.00 C ATOM 368 OD1 ASP A 25 40.408 17.071 24.457 1.00 0.00 O ATOM 369 OD2 ASP A 25 39.930 16.392 22.418 1.00 0.00 O1- ATOM 0 H ASP A 25 36.726 16.717 26.621 1.00 0.00 H new ATOM 0 HA ASP A 25 37.771 17.725 24.925 1.00 0.00 H new ATOM 0 HB2 ASP A 25 38.661 15.193 25.011 1.00 0.00 H new ATOM 0 HB3 ASP A 25 37.987 15.166 23.394 1.00 0.00 H new ATOM 374 N LYS A 26 35.128 17.744 23.851 1.00 0.00 N ATOM 375 CA LYS A 26 34.021 18.187 22.987 1.00 0.00 C ATOM 376 C LYS A 26 33.532 19.602 23.335 1.00 0.00 C ATOM 377 O LYS A 26 33.609 20.038 24.478 1.00 0.00 O ATOM 378 CB LYS A 26 32.841 17.210 23.189 1.00 0.00 C ATOM 379 CG LYS A 26 32.900 15.899 22.389 1.00 0.00 C ATOM 380 CD LYS A 26 32.277 16.105 21.005 1.00 0.00 C ATOM 381 CE LYS A 26 32.296 14.841 20.133 1.00 0.00 C ATOM 382 NZ LYS A 26 31.066 14.020 20.252 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.870 17.792 24.837 1.00 0.00 H new ATOM 0 HA LYS A 26 34.381 18.201 21.958 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.779 16.962 24.249 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.918 17.729 22.929 1.00 0.00 H new ATOM 0 HG2 LYS A 26 33.935 15.571 22.287 1.00 0.00 H new ATOM 0 HG3 LYS A 26 32.368 15.112 22.924 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.246 16.439 21.125 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.813 16.902 20.489 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.430 15.130 19.091 1.00 0.00 H new ATOM 0 HE3 LYS A 26 33.157 14.232 20.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 31.146 13.184 19.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.947 13.715 21.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.242 14.585 19.962 1.00 0.00 H new ATOM 396 N GLU A 27 32.964 20.306 22.363 1.00 0.00 N ATOM 397 CA GLU A 27 32.194 21.531 22.575 1.00 0.00 C ATOM 398 C GLU A 27 30.788 21.141 23.069 1.00 0.00 C ATOM 399 O GLU A 27 30.342 20.020 22.843 1.00 0.00 O ATOM 400 CB GLU A 27 32.101 22.325 21.263 1.00 0.00 C ATOM 401 CG GLU A 27 33.442 22.911 20.795 1.00 0.00 C ATOM 402 CD GLU A 27 33.790 24.229 21.492 1.00 0.00 C ATOM 403 OE1 GLU A 27 34.088 24.251 22.702 1.00 0.00 O ATOM 404 OE2 GLU A 27 33.808 25.280 20.803 1.00 0.00 O1- ATOM 0 H GLU A 27 33.026 20.036 21.381 1.00 0.00 H new ATOM 0 HA GLU A 27 32.684 22.160 23.318 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.708 21.674 20.482 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.385 23.137 21.391 1.00 0.00 H new ATOM 0 HG2 GLU A 27 34.235 22.186 20.982 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.406 23.074 19.718 1.00 0.00 H new ATOM 411 N GLY A 28 30.076 22.053 23.728 1.00 0.00 N ATOM 412 CA GLY A 28 28.718 21.839 24.265 1.00 0.00 C ATOM 413 C GLY A 28 27.759 23.017 24.071 1.00 0.00 C ATOM 414 O GLY A 28 28.180 24.178 24.111 1.00 0.00 O ATOM 0 H GLY A 28 30.431 22.991 23.913 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.289 20.957 23.789 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.794 21.622 25.330 1.00 0.00 H new ATOM 418 N ILE A 29 26.473 22.713 23.855 1.00 0.00 N ATOM 419 CA ILE A 29 25.410 23.659 23.487 1.00 0.00 C ATOM 420 C ILE A 29 24.059 23.223 24.079 1.00 0.00 C ATOM 421 O ILE A 29 23.791 22.031 24.246 1.00 0.00 O ATOM 422 CB ILE A 29 25.385 23.822 21.945 1.00 0.00 C ATOM 423 CG1 ILE A 29 24.465 24.965 21.463 1.00 0.00 C ATOM 424 CG2 ILE A 29 25.144 22.513 21.173 1.00 0.00 C ATOM 425 CD1 ILE A 29 23.035 24.571 21.068 1.00 0.00 C ATOM 0 H ILE A 29 26.128 21.756 23.936 1.00 0.00 H new ATOM 0 HA ILE A 29 25.614 24.640 23.916 1.00 0.00 H new ATOM 0 HB ILE A 29 26.403 24.120 21.695 1.00 0.00 H new ATOM 0 HG12 ILE A 29 24.407 25.713 22.254 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.937 25.444 20.605 1.00 0.00 H new ATOM 0 HG21 ILE A 29 25.142 22.717 20.102 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.937 21.802 21.405 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.182 22.091 21.464 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.488 25.458 20.748 1.00 0.00 H new ATOM 0 HD12 ILE A 29 23.069 23.851 20.251 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.531 24.124 21.925 1.00 0.00 H new ATOM 437 N CYS A 30 23.201 24.187 24.423 1.00 0.00 N ATOM 438 CA CYS A 30 21.929 23.917 25.094 1.00 0.00 C ATOM 439 C CYS A 30 20.829 23.387 24.150 1.00 0.00 C ATOM 440 O CYS A 30 20.356 24.089 23.254 1.00 0.00 O ATOM 441 CB CYS A 30 21.464 25.188 25.816 1.00 0.00 C ATOM 442 SG CYS A 30 22.556 25.787 27.135 1.00 0.00 S ATOM 0 H CYS A 30 23.370 25.177 24.244 1.00 0.00 H new ATOM 0 HA CYS A 30 22.104 23.115 25.812 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.347 25.981 25.078 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.478 25.002 26.242 1.00 0.00 H new ATOM 447 N HIS A 31 20.368 22.156 24.389 1.00 0.00 N ATOM 448 CA HIS A 31 19.174 21.560 23.778 1.00 0.00 C ATOM 449 C HIS A 31 18.084 21.451 24.845 1.00 0.00 C ATOM 450 O HIS A 31 18.130 20.594 25.730 1.00 0.00 O ATOM 451 CB HIS A 31 19.503 20.205 23.134 1.00 0.00 C ATOM 452 CG HIS A 31 20.122 20.316 21.762 1.00 0.00 C ATOM 453 ND1 HIS A 31 19.640 19.690 20.605 1.00 0.00 N ATOM 454 CD2 HIS A 31 21.219 21.060 21.437 1.00 0.00 C ATOM 455 CE1 HIS A 31 20.463 20.082 19.616 1.00 0.00 C ATOM 456 NE2 HIS A 31 21.422 20.890 20.089 1.00 0.00 N ATOM 0 H HIS A 31 20.833 21.522 25.038 1.00 0.00 H new ATOM 0 HA HIS A 31 18.808 22.196 22.971 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.184 19.659 23.787 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.589 19.616 23.063 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.811 21.664 22.108 1.00 0.00 H new ATOM 0 HE1 HIS A 31 20.365 19.786 18.582 1.00 0.00 H new ATOM 0 HE2 HIS A 31 22.174 21.308 19.541 1.00 0.00 H new ATOM 464 N GLY A 32 17.110 22.352 24.783 1.00 0.00 N ATOM 465 CA GLY A 32 16.019 22.448 25.750 1.00 0.00 C ATOM 466 C GLY A 32 16.519 22.860 27.131 1.00 0.00 C ATOM 467 O GLY A 32 17.032 23.968 27.301 1.00 0.00 O ATOM 0 H GLY A 32 17.054 23.052 24.043 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.285 23.173 25.398 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.510 21.487 25.820 1.00 0.00 H new ATOM 471 N THR A 33 16.383 21.959 28.105 1.00 0.00 N ATOM 472 CA THR A 33 16.882 22.094 29.487 1.00 0.00 C ATOM 473 C THR A 33 18.097 21.194 29.761 1.00 0.00 C ATOM 474 O THR A 33 18.349 20.807 30.903 1.00 0.00 O ATOM 475 CB THR A 33 15.751 21.857 30.505 1.00 0.00 C ATOM 476 OG1 THR A 33 15.285 20.528 30.412 1.00 0.00 O ATOM 477 CG2 THR A 33 14.561 22.785 30.259 1.00 0.00 C ATOM 0 H THR A 33 15.901 21.073 27.952 1.00 0.00 H new ATOM 0 HA THR A 33 17.230 23.120 29.607 1.00 0.00 H new ATOM 0 HB THR A 33 16.167 22.058 31.492 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.567 20.387 31.064 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.785 22.586 30.998 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.885 23.822 30.344 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.163 22.609 29.259 1.00 0.00 H new ATOM 485 N LYS A 34 18.811 20.788 28.700 1.00 0.00 N ATOM 486 CA LYS A 34 19.911 19.807 28.709 1.00 0.00 C ATOM 487 C LYS A 34 21.069 20.222 27.790 1.00 0.00 C ATOM 488 O LYS A 34 20.951 21.177 27.022 1.00 0.00 O ATOM 489 CB LYS A 34 19.347 18.417 28.325 1.00 0.00 C ATOM 490 CG LYS A 34 18.314 17.846 29.314 1.00 0.00 C ATOM 491 CD LYS A 34 18.886 17.594 30.725 1.00 0.00 C ATOM 492 CE LYS A 34 17.811 17.400 31.799 1.00 0.00 C ATOM 493 NZ LYS A 34 16.915 18.578 31.911 1.00 0.00 N1+ ATOM 0 H LYS A 34 18.629 21.152 27.765 1.00 0.00 H new ATOM 0 HA LYS A 34 20.331 19.762 29.714 1.00 0.00 H new ATOM 0 HB2 LYS A 34 18.886 18.487 27.340 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.176 17.714 28.241 1.00 0.00 H new ATOM 0 HG2 LYS A 34 17.474 18.537 29.389 1.00 0.00 H new ATOM 0 HG3 LYS A 34 17.922 16.910 28.917 1.00 0.00 H new ATOM 0 HD2 LYS A 34 19.523 16.710 30.697 1.00 0.00 H new ATOM 0 HD3 LYS A 34 19.520 18.435 31.006 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.219 16.516 31.563 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.289 17.216 32.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.651 18.720 32.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 17.408 19.424 31.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 16.057 18.417 31.345 1.00 0.00 H new ATOM 507 N CYS A 35 22.194 19.510 27.875 1.00 0.00 N ATOM 508 CA CYS A 35 23.410 19.790 27.106 1.00 0.00 C ATOM 509 C CYS A 35 23.680 18.735 26.027 1.00 0.00 C ATOM 510 O CYS A 35 23.683 17.529 26.301 1.00 0.00 O ATOM 511 CB CYS A 35 24.609 19.882 28.045 1.00 0.00 C ATOM 512 SG CYS A 35 26.080 20.579 27.246 1.00 0.00 S ATOM 0 H CYS A 35 22.288 18.705 28.494 1.00 0.00 H new ATOM 0 HA CYS A 35 23.256 20.742 26.599 1.00 0.00 H new ATOM 0 HB2 CYS A 35 24.344 20.496 28.905 1.00 0.00 H new ATOM 0 HB3 CYS A 35 24.844 18.887 28.424 1.00 0.00 H new ATOM 517 N LYS A 36 23.992 19.202 24.816 1.00 0.00 N ATOM 518 CA LYS A 36 24.299 18.413 23.636 1.00 0.00 C ATOM 519 C LYS A 36 25.723 18.759 23.223 1.00 0.00 C ATOM 520 O LYS A 36 26.070 19.935 23.127 1.00 0.00 O ATOM 521 CB LYS A 36 23.274 18.796 22.558 1.00 0.00 C ATOM 522 CG LYS A 36 23.233 17.821 21.383 1.00 0.00 C ATOM 523 CD LYS A 36 22.490 16.529 21.757 1.00 0.00 C ATOM 524 CE LYS A 36 23.138 15.331 21.067 1.00 0.00 C ATOM 525 NZ LYS A 36 22.441 14.067 21.397 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.038 20.204 24.629 1.00 0.00 H new ATOM 0 HA LYS A 36 24.239 17.338 23.805 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.284 18.848 23.011 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.507 19.793 22.185 1.00 0.00 H new ATOM 0 HG2 LYS A 36 22.741 18.293 20.533 1.00 0.00 H new ATOM 0 HG3 LYS A 36 24.249 17.581 21.071 1.00 0.00 H new ATOM 0 HD2 LYS A 36 22.509 16.390 22.838 1.00 0.00 H new ATOM 0 HD3 LYS A 36 21.443 16.605 21.464 1.00 0.00 H new ATOM 0 HE2 LYS A 36 23.126 15.482 19.988 1.00 0.00 H new ATOM 0 HE3 LYS A 36 24.183 15.259 21.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 22.909 13.276 20.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.474 13.910 22.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 21.450 14.126 21.088 1.00 0.00 H new ATOM 539 N CYS A 37 26.550 17.748 23.017 1.00 0.00 N ATOM 540 CA CYS A 37 27.939 17.955 22.606 1.00 0.00 C ATOM 541 C CYS A 37 28.095 18.080 21.073 1.00 0.00 C ATOM 542 O CYS A 37 27.371 17.442 20.302 1.00 0.00 O ATOM 543 CB CYS A 37 28.863 16.909 23.239 1.00 0.00 C ATOM 544 SG CYS A 37 28.878 16.830 25.063 1.00 0.00 S ATOM 0 H CYS A 37 26.287 16.769 23.127 1.00 0.00 H new ATOM 0 HA CYS A 37 28.258 18.922 22.994 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.579 15.928 22.858 1.00 0.00 H new ATOM 0 HB3 CYS A 37 29.880 17.102 22.898 1.00 0.00 H new ATOM 549 N GLY A 38 29.040 18.918 20.646 1.00 0.00 N ATOM 550 CA GLY A 38 29.297 19.333 19.263 1.00 0.00 C ATOM 551 C GLY A 38 30.590 18.759 18.677 1.00 0.00 C ATOM 552 O GLY A 38 30.805 17.546 18.674 1.00 0.00 O ATOM 0 H GLY A 38 29.690 19.355 21.299 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.458 19.025 18.639 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.342 20.421 19.222 1.00 0.00 H new ATOM 556 N VAL A 39 31.461 19.635 18.167 1.00 0.00 N ATOM 557 CA VAL A 39 32.775 19.288 17.605 1.00 0.00 C ATOM 558 C VAL A 39 33.875 19.162 18.669 1.00 0.00 C ATOM 559 O VAL A 39 33.724 19.686 19.771 1.00 0.00 O ATOM 560 CB VAL A 39 33.201 20.284 16.501 1.00 0.00 C ATOM 561 CG1 VAL A 39 32.269 20.181 15.291 1.00 0.00 C ATOM 562 CG2 VAL A 39 33.259 21.741 16.975 1.00 0.00 C ATOM 0 H VAL A 39 31.268 20.636 18.132 1.00 0.00 H new ATOM 0 HA VAL A 39 32.653 18.301 17.158 1.00 0.00 H new ATOM 0 HB VAL A 39 34.215 19.998 16.222 1.00 0.00 H new ATOM 0 HG11 VAL A 39 32.586 20.890 14.526 1.00 0.00 H new ATOM 0 HG12 VAL A 39 32.308 19.169 14.887 1.00 0.00 H new ATOM 0 HG13 VAL A 39 31.248 20.410 15.597 1.00 0.00 H new ATOM 0 HG21 VAL A 39 33.565 22.381 16.147 1.00 0.00 H new ATOM 0 HG22 VAL A 39 32.274 22.049 17.327 1.00 0.00 H new ATOM 0 HG23 VAL A 39 33.979 21.831 17.788 1.00 0.00 H new ATOM 572 N PRO A 40 34.991 18.480 18.364 1.00 0.00 N ATOM 573 CA PRO A 40 36.211 18.487 19.171 1.00 0.00 C ATOM 574 C PRO A 40 36.718 19.900 19.507 1.00 0.00 C ATOM 575 O PRO A 40 36.549 20.830 18.719 1.00 0.00 O ATOM 576 CB PRO A 40 37.247 17.749 18.320 1.00 0.00 C ATOM 577 CG PRO A 40 36.418 16.798 17.461 1.00 0.00 C ATOM 578 CD PRO A 40 35.106 17.550 17.255 1.00 0.00 C ATOM 0 HA PRO A 40 36.024 18.018 20.137 1.00 0.00 H new ATOM 0 HB2 PRO A 40 37.823 18.441 17.706 1.00 0.00 H new ATOM 0 HB3 PRO A 40 37.959 17.206 18.942 1.00 0.00 H new ATOM 0 HG2 PRO A 40 36.910 16.583 16.512 1.00 0.00 H new ATOM 0 HG3 PRO A 40 36.258 15.843 17.961 1.00 0.00 H new ATOM 0 HD2 PRO A 40 35.107 18.079 16.302 1.00 0.00 H new ATOM 0 HD3 PRO A 40 34.262 16.861 17.236 1.00 0.00 H new