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 4 GLN : amide:sc= 1.93 K(o=3.1,f=-7.4!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -168:sc= 1.21 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0.862 K(o=0.86,f=-3.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc=-0.00514 X(o=-0.0051,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 179:sc= 1.25 (180deg=1.23) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.319 X(o=-0.32,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 20.641 20.256 34.748 1.00 0.00 N ATOM 50 CA GLN A 4 20.207 20.973 33.542 1.00 0.00 C ATOM 51 C GLN A 4 21.400 21.534 32.748 1.00 0.00 C ATOM 52 O GLN A 4 21.204 22.155 31.708 1.00 0.00 O ATOM 53 CB GLN A 4 19.181 22.059 33.899 1.00 0.00 C ATOM 54 CG GLN A 4 19.819 23.284 34.566 1.00 0.00 C ATOM 55 CD GLN A 4 18.786 24.339 34.906 1.00 0.00 C ATOM 56 OE1 GLN A 4 18.536 24.644 36.063 1.00 0.00 O ATOM 57 NE2 GLN A 4 18.179 24.962 33.923 1.00 0.00 N ATOM 0 HA GLN A 4 19.714 20.258 32.883 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.662 22.373 32.994 1.00 0.00 H new ATOM 0 HB3 GLN A 4 18.430 21.637 34.567 1.00 0.00 H new ATOM 0 HG2 GLN A 4 20.336 22.975 35.474 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.570 23.711 33.901 1.00 0.00 H new ATOM 0 HE21 GLN A 4 18.384 24.711 32.956 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.502 25.697 34.126 1.00 0.00 H new ATOM 66 N PHE A 5 22.633 21.358 33.246 1.00 0.00 N ATOM 67 CA PHE A 5 23.869 21.883 32.638 1.00 0.00 C ATOM 68 C PHE A 5 23.857 23.409 32.433 1.00 0.00 C ATOM 69 O PHE A 5 24.438 23.924 31.483 1.00 0.00 O ATOM 70 CB PHE A 5 24.202 21.088 31.366 1.00 0.00 C ATOM 71 CG PHE A 5 24.268 19.588 31.604 1.00 0.00 C ATOM 72 CD1 PHE A 5 25.473 18.999 32.032 1.00 0.00 C ATOM 73 CD2 PHE A 5 23.110 18.795 31.494 1.00 0.00 C ATOM 74 CE1 PHE A 5 25.516 17.632 32.357 1.00 0.00 C ATOM 75 CE2 PHE A 5 23.147 17.433 31.843 1.00 0.00 C ATOM 76 CZ PHE A 5 24.351 16.848 32.273 1.00 0.00 C ATOM 0 H PHE A 5 22.805 20.834 34.104 1.00 0.00 H new ATOM 0 HA PHE A 5 24.683 21.731 33.347 1.00 0.00 H new ATOM 0 HB2 PHE A 5 23.449 21.297 30.606 1.00 0.00 H new ATOM 0 HB3 PHE A 5 25.158 21.430 30.970 1.00 0.00 H new ATOM 0 HD1 PHE A 5 26.367 19.599 32.111 1.00 0.00 H new ATOM 0 HD2 PHE A 5 22.189 19.234 31.140 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.446 17.182 32.672 1.00 0.00 H new ATOM 0 HE2 PHE A 5 22.249 16.836 31.781 1.00 0.00 H new ATOM 0 HZ PHE A 5 24.381 15.801 32.538 1.00 0.00 H new ATOM 86 N GLY A 6 23.111 24.125 33.286 1.00 0.00 N ATOM 87 CA GLY A 6 22.887 25.572 33.167 1.00 0.00 C ATOM 88 C GLY A 6 21.970 26.006 32.007 1.00 0.00 C ATOM 89 O GLY A 6 21.595 27.179 31.921 1.00 0.00 O ATOM 0 H GLY A 6 22.640 23.709 34.089 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.458 25.934 34.101 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.853 26.063 33.048 1.00 0.00 H new ATOM 93 N CYS A 7 21.548 25.067 31.158 1.00 0.00 N ATOM 94 CA CYS A 7 20.707 25.317 29.998 1.00 0.00 C ATOM 95 C CYS A 7 19.223 25.476 30.362 1.00 0.00 C ATOM 96 O CYS A 7 18.653 24.669 31.103 1.00 0.00 O ATOM 97 CB CYS A 7 20.882 24.171 28.994 1.00 0.00 C ATOM 98 SG CYS A 7 22.545 23.994 28.302 1.00 0.00 S ATOM 0 H CYS A 7 21.793 24.083 31.267 1.00 0.00 H new ATOM 0 HA CYS A 7 21.024 26.262 29.558 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.609 23.236 29.484 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.179 24.318 28.174 1.00 0.00 H new ATOM 103 N PHE A 8 18.566 26.486 29.791 1.00 0.00 N ATOM 104 CA PHE A 8 17.106 26.641 29.817 1.00 0.00 C ATOM 105 C PHE A 8 16.600 27.328 28.540 1.00 0.00 C ATOM 106 O PHE A 8 17.169 28.323 28.092 1.00 0.00 O ATOM 107 CB PHE A 8 16.655 27.395 31.077 1.00 0.00 C ATOM 108 CG PHE A 8 15.152 27.597 31.142 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.589 28.852 30.841 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.310 26.509 31.444 1.00 0.00 C ATOM 111 CE1 PHE A 8 13.192 29.016 30.828 1.00 0.00 C ATOM 112 CE2 PHE A 8 12.912 26.670 31.414 1.00 0.00 C ATOM 113 CZ PHE A 8 12.353 27.921 31.103 1.00 0.00 C ATOM 0 H PHE A 8 19.040 27.235 29.287 1.00 0.00 H new ATOM 0 HA PHE A 8 16.662 25.646 29.852 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.980 26.844 31.959 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.148 28.367 31.108 1.00 0.00 H new ATOM 0 HD1 PHE A 8 15.232 29.691 30.619 1.00 0.00 H new ATOM 0 HD2 PHE A 8 14.737 25.550 31.699 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.764 29.982 30.607 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.268 25.831 31.630 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.280 28.042 31.075 1.00 0.00 H new ATOM 123 N ALA A 9 15.522 26.798 27.949 1.00 0.00 N ATOM 124 CA ALA A 9 14.883 27.320 26.735 1.00 0.00 C ATOM 125 C ALA A 9 15.882 27.635 25.593 1.00 0.00 C ATOM 126 O ALA A 9 15.870 28.724 25.016 1.00 0.00 O ATOM 127 CB ALA A 9 13.965 28.480 27.135 1.00 0.00 C ATOM 0 H ALA A 9 15.056 25.968 28.314 1.00 0.00 H new ATOM 0 HA ALA A 9 14.265 26.543 26.284 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.480 28.883 26.246 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.207 28.121 27.831 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.555 29.263 27.613 1.00 0.00 H new ATOM 133 N ASN A 10 16.766 26.672 25.300 1.00 0.00 N ATOM 134 CA ASN A 10 17.856 26.729 24.315 1.00 0.00 C ATOM 135 C ASN A 10 19.001 27.730 24.608 1.00 0.00 C ATOM 136 O ASN A 10 19.851 27.925 23.733 1.00 0.00 O ATOM 137 CB ASN A 10 17.286 26.851 22.882 1.00 0.00 C ATOM 138 CG ASN A 10 16.512 25.630 22.439 1.00 0.00 C ATOM 139 OD1 ASN A 10 17.085 24.570 22.232 1.00 0.00 O ATOM 140 ND2 ASN A 10 15.215 25.722 22.279 1.00 0.00 N ATOM 0 H ASN A 10 16.737 25.771 25.777 1.00 0.00 H new ATOM 0 HA ASN A 10 18.372 25.773 24.408 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.635 27.724 22.831 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.107 27.025 22.186 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.679 24.907 21.981 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.741 26.608 22.453 1.00 0.00 H new ATOM 147 N VAL A 11 19.075 28.322 25.810 1.00 0.00 N ATOM 148 CA VAL A 11 20.074 29.346 26.191 1.00 0.00 C ATOM 149 C VAL A 11 20.839 28.967 27.470 1.00 0.00 C ATOM 150 O VAL A 11 20.286 28.370 28.390 1.00 0.00 O ATOM 151 CB VAL A 11 19.412 30.734 26.350 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.447 31.849 26.568 1.00 0.00 C ATOM 153 CG2 VAL A 11 18.589 31.137 25.119 1.00 0.00 C ATOM 0 H VAL A 11 18.428 28.100 26.567 1.00 0.00 H new ATOM 0 HA VAL A 11 20.800 29.394 25.379 1.00 0.00 H new ATOM 0 HB VAL A 11 18.766 30.631 27.222 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.935 32.805 26.674 1.00 0.00 H new ATOM 0 HG12 VAL A 11 21.020 31.642 27.472 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.121 31.892 25.713 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.146 32.119 25.283 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.238 31.173 24.244 1.00 0.00 H new ATOM 0 HG23 VAL A 11 17.798 30.405 24.955 1.00 0.00 H new ATOM 163 N ASP A 12 22.106 29.378 27.562 1.00 0.00 N ATOM 164 CA ASP A 12 23.017 29.214 28.712 1.00 0.00 C ATOM 165 C ASP A 12 22.767 30.237 29.860 1.00 0.00 C ATOM 166 O ASP A 12 23.700 30.775 30.466 1.00 0.00 O ATOM 167 CB ASP A 12 24.476 29.148 28.195 1.00 0.00 C ATOM 168 CG ASP A 12 24.963 30.359 27.381 1.00 0.00 C ATOM 169 OD1 ASP A 12 26.019 30.949 27.720 1.00 0.00 O ATOM 170 OD2 ASP A 12 24.346 30.683 26.336 1.00 0.00 O1- ATOM 0 H ASP A 12 22.558 29.866 26.789 1.00 0.00 H new ATOM 0 HA ASP A 12 22.802 28.265 29.204 1.00 0.00 H new ATOM 0 HB2 ASP A 12 25.138 29.023 29.052 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.581 28.256 27.578 1.00 0.00 H new ATOM 175 N VAL A 13 21.489 30.521 30.166 1.00 0.00 N ATOM 176 CA VAL A 13 21.034 31.576 31.116 1.00 0.00 C ATOM 177 C VAL A 13 21.309 31.288 32.597 1.00 0.00 C ATOM 178 O VAL A 13 21.364 32.217 33.409 1.00 0.00 O ATOM 179 CB VAL A 13 19.520 31.864 31.006 1.00 0.00 C ATOM 180 CG1 VAL A 13 19.213 32.817 29.863 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.665 30.604 30.822 1.00 0.00 C ATOM 0 H VAL A 13 20.710 30.010 29.750 1.00 0.00 H new ATOM 0 HA VAL A 13 21.632 32.432 30.805 1.00 0.00 H new ATOM 0 HB VAL A 13 19.257 32.318 31.961 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.139 32.996 29.817 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.731 33.762 30.028 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.548 32.378 28.923 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.614 30.884 30.753 1.00 0.00 H new ATOM 0 HG22 VAL A 13 18.965 30.091 29.908 1.00 0.00 H new ATOM 0 HG23 VAL A 13 18.808 29.940 31.674 1.00 0.00 H new ATOM 191 N LYS A 14 21.463 30.014 32.971 1.00 0.00 N ATOM 192 CA LYS A 14 21.863 29.576 34.329 1.00 0.00 C ATOM 193 C LYS A 14 23.289 29.007 34.380 1.00 0.00 C ATOM 194 O LYS A 14 23.832 28.772 35.461 1.00 0.00 O ATOM 195 CB LYS A 14 20.823 28.597 34.893 1.00 0.00 C ATOM 196 CG LYS A 14 19.452 29.277 35.042 1.00 0.00 C ATOM 197 CD LYS A 14 18.397 28.299 35.544 1.00 0.00 C ATOM 198 CE LYS A 14 18.560 27.970 37.034 1.00 0.00 C ATOM 199 NZ LYS A 14 17.639 26.890 37.453 1.00 0.00 N1+ ATOM 0 H LYS A 14 21.312 29.235 32.330 1.00 0.00 H new ATOM 0 HA LYS A 14 21.886 30.459 34.968 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.735 27.734 34.233 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.156 28.225 35.862 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.533 30.114 35.735 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.142 29.688 34.081 1.00 0.00 H new ATOM 0 HD2 LYS A 14 17.406 28.721 35.375 1.00 0.00 H new ATOM 0 HD3 LYS A 14 18.455 27.378 34.964 1.00 0.00 H new ATOM 0 HE2 LYS A 14 19.589 27.669 37.231 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.369 28.864 37.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 17.625 26.829 38.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.681 27.096 37.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.963 25.984 37.058 1.00 0.00 H new ATOM 213 N GLY A 15 23.910 28.806 33.222 1.00 0.00 N ATOM 214 CA GLY A 15 25.302 28.392 33.068 1.00 0.00 C ATOM 215 C GLY A 15 25.570 27.744 31.714 1.00 0.00 C ATOM 216 O GLY A 15 24.644 27.439 30.968 1.00 0.00 O ATOM 0 H GLY A 15 23.438 28.932 32.327 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.951 29.259 33.187 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.559 27.690 33.861 1.00 0.00 H new ATOM 220 N ASP A 16 26.847 27.540 31.407 1.00 0.00 N ATOM 221 CA ASP A 16 27.302 26.881 30.184 1.00 0.00 C ATOM 222 C ASP A 16 27.426 25.358 30.342 1.00 0.00 C ATOM 223 O ASP A 16 27.869 24.855 31.377 1.00 0.00 O ATOM 224 CB ASP A 16 28.628 27.502 29.723 1.00 0.00 C ATOM 225 CG ASP A 16 29.805 27.132 30.630 1.00 0.00 C ATOM 226 OD1 ASP A 16 29.919 27.709 31.743 1.00 0.00 O ATOM 227 OD2 ASP A 16 30.643 26.302 30.201 1.00 0.00 O1- ATOM 0 H ASP A 16 27.612 27.834 32.014 1.00 0.00 H new ATOM 0 HA ASP A 16 26.543 27.044 29.418 1.00 0.00 H new ATOM 0 HB2 ASP A 16 28.843 27.175 28.706 1.00 0.00 H new ATOM 0 HB3 ASP A 16 28.525 28.587 29.694 1.00 0.00 H new ATOM 232 N CYS A 17 27.119 24.623 29.271 1.00 0.00 N ATOM 233 CA CYS A 17 27.375 23.186 29.179 1.00 0.00 C ATOM 234 C CYS A 17 28.739 22.873 28.531 1.00 0.00 C ATOM 235 O CYS A 17 29.255 21.759 28.664 1.00 0.00 O ATOM 236 CB CYS A 17 26.221 22.540 28.419 1.00 0.00 C ATOM 237 SG CYS A 17 26.351 20.739 28.333 1.00 0.00 S ATOM 0 H CYS A 17 26.682 25.013 28.436 1.00 0.00 H new ATOM 0 HA CYS A 17 27.430 22.768 30.184 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.281 22.808 28.901 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.188 22.945 27.408 1.00 0.00 H new ATOM 242 N LYS A 18 29.376 23.848 27.861 1.00 0.00 N ATOM 243 CA LYS A 18 30.704 23.677 27.250 1.00 0.00 C ATOM 244 C LYS A 18 31.728 23.153 28.259 1.00 0.00 C ATOM 245 O LYS A 18 32.510 22.290 27.885 1.00 0.00 O ATOM 246 CB LYS A 18 31.140 24.965 26.522 1.00 0.00 C ATOM 247 CG LYS A 18 32.421 24.761 25.683 1.00 0.00 C ATOM 248 CD LYS A 18 33.707 25.170 26.423 1.00 0.00 C ATOM 249 CE LYS A 18 33.952 26.678 26.264 1.00 0.00 C ATOM 250 NZ LYS A 18 34.767 27.229 27.369 1.00 0.00 N1+ ATOM 0 H LYS A 18 28.983 24.780 27.728 1.00 0.00 H new ATOM 0 HA LYS A 18 30.641 22.904 26.484 1.00 0.00 H new ATOM 0 HB2 LYS A 18 30.333 25.303 25.872 1.00 0.00 H new ATOM 0 HB3 LYS A 18 31.310 25.754 27.255 1.00 0.00 H new ATOM 0 HG2 LYS A 18 32.494 23.712 25.394 1.00 0.00 H new ATOM 0 HG3 LYS A 18 32.340 25.340 24.763 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.624 24.917 27.480 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.556 24.612 26.028 1.00 0.00 H new ATOM 0 HE2 LYS A 18 34.455 26.865 25.315 1.00 0.00 H new ATOM 0 HE3 LYS A 18 32.995 27.198 26.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 34.908 28.249 27.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 34.276 27.074 28.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 35.691 26.752 27.391 1.00 0.00 H new ATOM 264 N ARG A 19 31.668 23.544 29.538 1.00 0.00 N ATOM 265 CA ARG A 19 32.459 22.944 30.633 1.00 0.00 C ATOM 266 C ARG A 19 32.294 21.422 30.799 1.00 0.00 C ATOM 267 O ARG A 19 33.304 20.731 30.945 1.00 0.00 O ATOM 268 CB ARG A 19 32.122 23.700 31.931 1.00 0.00 C ATOM 269 CG ARG A 19 33.091 24.875 32.157 1.00 0.00 C ATOM 270 CD ARG A 19 32.539 25.938 33.114 1.00 0.00 C ATOM 271 NE ARG A 19 31.961 25.365 34.341 1.00 0.00 N ATOM 272 CZ ARG A 19 30.700 25.425 34.729 1.00 0.00 C ATOM 273 NH1 ARG A 19 29.757 26.029 34.064 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 30.370 24.858 35.845 1.00 0.00 N ATOM 0 H ARG A 19 31.059 24.299 29.852 1.00 0.00 H new ATOM 0 HA ARG A 19 33.512 23.056 30.376 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.099 24.073 31.883 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.172 23.015 32.778 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.031 24.491 32.554 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.317 25.341 31.198 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.340 26.627 33.384 1.00 0.00 H new ATOM 0 HD3 ARG A 19 31.777 26.522 32.598 1.00 0.00 H new ATOM 0 HE ARG A 19 32.604 24.868 34.958 1.00 0.00 H new ATOM 0 HH11 ARG A 19 29.973 26.496 33.183 1.00 0.00 H new ATOM 0 HH12 ARG A 19 28.803 26.035 34.424 1.00 0.00 H new ATOM 0 HH21 ARG A 19 31.077 24.379 36.402 1.00 0.00 H new ATOM 0 HH22 ARG A 19 29.403 24.890 36.167 1.00 0.00 H new ATOM 288 N HIS A 20 31.080 20.874 30.726 1.00 0.00 N ATOM 289 CA HIS A 20 30.825 19.421 30.821 1.00 0.00 C ATOM 290 C HIS A 20 31.378 18.651 29.610 1.00 0.00 C ATOM 291 O HIS A 20 31.990 17.592 29.762 1.00 0.00 O ATOM 292 CB HIS A 20 29.315 19.191 30.995 1.00 0.00 C ATOM 293 CG HIS A 20 28.869 17.756 30.830 1.00 0.00 C ATOM 294 ND1 HIS A 20 29.180 16.701 31.694 1.00 0.00 N ATOM 295 CD2 HIS A 20 28.087 17.287 29.818 1.00 0.00 C ATOM 296 CE1 HIS A 20 28.569 15.617 31.177 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.888 15.942 30.068 1.00 0.00 N ATOM 0 H HIS A 20 30.232 21.426 30.598 1.00 0.00 H new ATOM 0 HA HIS A 20 31.355 19.030 31.690 1.00 0.00 H new ATOM 0 HB2 HIS A 20 29.021 19.536 31.986 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.782 19.808 30.271 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.699 17.854 28.985 1.00 0.00 H new ATOM 0 HE1 HIS A 20 28.620 14.624 31.598 1.00 0.00 H new ATOM 0 HE2 HIS A 20 27.321 15.307 29.506 1.00 0.00 H new ATOM 305 N CYS A 21 31.235 19.218 28.411 1.00 0.00 N ATOM 306 CA CYS A 21 31.759 18.635 27.171 1.00 0.00 C ATOM 307 C CYS A 21 33.294 18.810 27.037 1.00 0.00 C ATOM 308 O CYS A 21 33.977 17.907 26.554 1.00 0.00 O ATOM 309 CB CYS A 21 30.961 19.227 26.002 1.00 0.00 C ATOM 310 SG CYS A 21 29.197 18.768 25.995 1.00 0.00 S ATOM 0 H CYS A 21 30.748 20.103 28.270 1.00 0.00 H new ATOM 0 HA CYS A 21 31.623 17.553 27.175 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.042 20.313 26.034 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.414 18.901 25.065 1.00 0.00 H new ATOM 315 N LYS A 22 33.872 19.905 27.560 1.00 0.00 N ATOM 316 CA LYS A 22 35.322 20.204 27.631 1.00 0.00 C ATOM 317 C LYS A 22 36.080 19.181 28.470 1.00 0.00 C ATOM 318 O LYS A 22 37.235 18.873 28.170 1.00 0.00 O ATOM 319 CB LYS A 22 35.501 21.627 28.210 1.00 0.00 C ATOM 320 CG LYS A 22 36.892 22.082 28.709 1.00 0.00 C ATOM 321 CD LYS A 22 37.934 22.530 27.670 1.00 0.00 C ATOM 322 CE LYS A 22 38.366 21.436 26.685 1.00 0.00 C ATOM 323 NZ LYS A 22 39.813 21.496 26.373 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.311 20.652 27.970 1.00 0.00 H new ATOM 0 HA LYS A 22 35.741 20.150 26.626 1.00 0.00 H new ATOM 0 HB2 LYS A 22 35.183 22.333 27.443 1.00 0.00 H new ATOM 0 HB3 LYS A 22 34.807 21.729 29.044 1.00 0.00 H new ATOM 0 HG2 LYS A 22 36.741 22.908 29.404 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.325 21.260 29.279 1.00 0.00 H new ATOM 0 HD2 LYS A 22 37.527 23.369 27.105 1.00 0.00 H new ATOM 0 HD3 LYS A 22 38.816 22.897 28.195 1.00 0.00 H new ATOM 0 HE2 LYS A 22 38.128 20.459 27.105 1.00 0.00 H new ATOM 0 HE3 LYS A 22 37.794 21.535 25.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 40.059 20.727 25.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 40.035 22.411 25.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 40.362 21.392 27.250 1.00 0.00 H new ATOM 337 N ALA A 23 35.442 18.591 29.474 1.00 0.00 N ATOM 338 CA ALA A 23 36.035 17.501 30.244 1.00 0.00 C ATOM 339 C ALA A 23 36.333 16.254 29.375 1.00 0.00 C ATOM 340 O ALA A 23 37.248 15.491 29.691 1.00 0.00 O ATOM 341 CB ALA A 23 35.110 17.214 31.428 1.00 0.00 C ATOM 0 H ALA A 23 34.504 18.852 29.777 1.00 0.00 H new ATOM 0 HA ALA A 23 37.015 17.796 30.620 1.00 0.00 H new ATOM 0 HB1 ALA A 23 35.525 16.402 32.026 1.00 0.00 H new ATOM 0 HB2 ALA A 23 35.019 18.109 32.044 1.00 0.00 H new ATOM 0 HB3 ALA A 23 34.125 16.926 31.059 1.00 0.00 H new ATOM 347 N GLU A 24 35.608 16.085 28.258 1.00 0.00 N ATOM 348 CA GLU A 24 35.875 15.121 27.183 1.00 0.00 C ATOM 349 C GLU A 24 36.396 15.773 25.883 1.00 0.00 C ATOM 350 O GLU A 24 36.321 15.177 24.807 1.00 0.00 O ATOM 351 CB GLU A 24 34.619 14.281 26.909 1.00 0.00 C ATOM 352 CG GLU A 24 34.065 13.600 28.165 1.00 0.00 C ATOM 353 CD GLU A 24 33.196 12.399 27.795 1.00 0.00 C ATOM 354 OE1 GLU A 24 33.754 11.312 27.519 1.00 0.00 O ATOM 355 OE2 GLU A 24 31.952 12.520 27.715 1.00 0.00 O1- ATOM 0 H GLU A 24 34.777 16.647 28.072 1.00 0.00 H new ATOM 0 HA GLU A 24 36.680 14.475 27.533 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.848 14.921 26.480 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.853 13.521 26.164 1.00 0.00 H new ATOM 0 HG2 GLU A 24 34.889 13.276 28.801 1.00 0.00 H new ATOM 0 HG3 GLU A 24 33.478 14.315 28.742 1.00 0.00 H new ATOM 362 N ASP A 25 36.908 17.003 25.966 1.00 0.00 N ATOM 363 CA ASP A 25 37.504 17.770 24.862 1.00 0.00 C ATOM 364 C ASP A 25 36.562 18.073 23.667 1.00 0.00 C ATOM 365 O ASP A 25 37.022 18.281 22.540 1.00 0.00 O ATOM 366 CB ASP A 25 38.868 17.147 24.489 1.00 0.00 C ATOM 367 CG ASP A 25 39.945 18.192 24.212 1.00 0.00 C ATOM 368 OD1 ASP A 25 40.652 18.047 23.187 1.00 0.00 O ATOM 369 OD2 ASP A 25 40.127 19.092 25.069 1.00 0.00 O1- ATOM 0 H ASP A 25 36.920 17.519 26.846 1.00 0.00 H new ATOM 0 HA ASP A 25 37.684 18.782 25.224 1.00 0.00 H new ATOM 0 HB2 ASP A 25 39.199 16.498 25.300 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.745 16.518 23.608 1.00 0.00 H new ATOM 374 N LYS A 26 35.245 18.127 23.912 1.00 0.00 N ATOM 375 CA LYS A 26 34.169 18.494 22.974 1.00 0.00 C ATOM 376 C LYS A 26 33.514 19.846 23.300 1.00 0.00 C ATOM 377 O LYS A 26 33.584 20.337 24.425 1.00 0.00 O ATOM 378 CB LYS A 26 33.072 17.412 23.021 1.00 0.00 C ATOM 379 CG LYS A 26 33.442 16.083 22.340 1.00 0.00 C ATOM 380 CD LYS A 26 32.450 15.769 21.210 1.00 0.00 C ATOM 381 CE LYS A 26 32.781 14.465 20.478 1.00 0.00 C ATOM 382 NZ LYS A 26 32.341 13.262 21.219 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.875 17.900 24.835 1.00 0.00 H new ATOM 0 HA LYS A 26 34.626 18.574 21.988 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.824 17.212 24.063 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.172 17.807 22.549 1.00 0.00 H new ATOM 0 HG2 LYS A 26 34.454 16.141 21.939 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.436 15.277 23.073 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.444 15.703 21.623 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.448 16.592 20.495 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.307 14.475 19.496 1.00 0.00 H new ATOM 0 HE3 LYS A 26 33.857 14.410 20.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 32.591 12.410 20.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 32.812 13.233 22.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 31.311 13.296 21.355 1.00 0.00 H new ATOM 396 N GLU A 27 32.813 20.414 22.324 1.00 0.00 N ATOM 397 CA GLU A 27 31.891 21.530 22.524 1.00 0.00 C ATOM 398 C GLU A 27 30.581 21.027 23.154 1.00 0.00 C ATOM 399 O GLU A 27 30.192 19.878 22.950 1.00 0.00 O ATOM 400 CB GLU A 27 31.561 22.221 21.193 1.00 0.00 C ATOM 401 CG GLU A 27 32.744 22.971 20.569 1.00 0.00 C ATOM 402 CD GLU A 27 32.261 24.101 19.652 1.00 0.00 C ATOM 403 OE1 GLU A 27 32.871 25.194 19.667 1.00 0.00 O ATOM 404 OE2 GLU A 27 31.236 23.962 18.942 1.00 0.00 O1- ATOM 0 H GLU A 27 32.870 20.107 21.353 1.00 0.00 H new ATOM 0 HA GLU A 27 32.377 22.245 23.187 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.205 21.472 20.485 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.743 22.923 21.353 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.374 23.383 21.358 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.360 22.275 20.000 1.00 0.00 H new ATOM 411 N GLY A 28 29.887 21.898 23.886 1.00 0.00 N ATOM 412 CA GLY A 28 28.551 21.664 24.466 1.00 0.00 C ATOM 413 C GLY A 28 27.521 22.729 24.077 1.00 0.00 C ATOM 414 O GLY A 28 27.864 23.913 23.984 1.00 0.00 O ATOM 0 H GLY A 28 30.249 22.826 24.104 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.190 20.687 24.145 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.636 21.631 25.552 1.00 0.00 H new ATOM 418 N ILE A 29 26.266 22.320 23.851 1.00 0.00 N ATOM 419 CA ILE A 29 25.202 23.153 23.278 1.00 0.00 C ATOM 420 C ILE A 29 23.855 22.885 23.961 1.00 0.00 C ATOM 421 O ILE A 29 23.449 21.734 24.153 1.00 0.00 O ATOM 422 CB ILE A 29 25.173 22.968 21.738 1.00 0.00 C ATOM 423 CG1 ILE A 29 24.186 23.915 21.024 1.00 0.00 C ATOM 424 CG2 ILE A 29 25.025 21.513 21.261 1.00 0.00 C ATOM 425 CD1 ILE A 29 22.764 23.384 20.796 1.00 0.00 C ATOM 0 H ILE A 29 25.954 21.373 24.068 1.00 0.00 H new ATOM 0 HA ILE A 29 25.412 24.205 23.470 1.00 0.00 H new ATOM 0 HB ILE A 29 26.176 23.266 21.431 1.00 0.00 H new ATOM 0 HG12 ILE A 29 24.117 24.835 21.605 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.609 24.181 20.055 1.00 0.00 H new ATOM 0 HG21 ILE A 29 25.015 21.487 20.171 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.863 20.922 21.631 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.092 21.098 21.643 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.170 24.143 20.287 1.00 0.00 H new ATOM 0 HD12 ILE A 29 22.806 22.484 20.183 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.305 23.148 21.756 1.00 0.00 H new ATOM 437 N CYS A 30 23.147 23.957 24.329 1.00 0.00 N ATOM 438 CA CYS A 30 21.855 23.855 25.002 1.00 0.00 C ATOM 439 C CYS A 30 20.737 23.447 24.027 1.00 0.00 C ATOM 440 O CYS A 30 20.373 24.203 23.120 1.00 0.00 O ATOM 441 CB CYS A 30 21.538 25.168 25.729 1.00 0.00 C ATOM 442 SG CYS A 30 22.686 25.602 27.063 1.00 0.00 S ATOM 0 H CYS A 30 23.455 24.916 24.168 1.00 0.00 H new ATOM 0 HA CYS A 30 21.913 23.062 25.747 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.531 25.977 24.999 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.532 25.103 26.143 1.00 0.00 H new ATOM 447 N HIS A 31 20.181 22.257 24.258 1.00 0.00 N ATOM 448 CA HIS A 31 19.009 21.691 23.583 1.00 0.00 C ATOM 449 C HIS A 31 17.817 21.701 24.551 1.00 0.00 C ATOM 450 O HIS A 31 17.713 20.862 25.450 1.00 0.00 O ATOM 451 CB HIS A 31 19.336 20.279 23.057 1.00 0.00 C ATOM 452 CG HIS A 31 19.751 20.262 21.606 1.00 0.00 C ATOM 453 ND1 HIS A 31 18.859 20.274 20.529 1.00 0.00 N ATOM 454 CD2 HIS A 31 21.028 20.226 21.134 1.00 0.00 C ATOM 455 CE1 HIS A 31 19.631 20.272 19.425 1.00 0.00 C ATOM 456 NE2 HIS A 31 20.929 20.225 19.757 1.00 0.00 N ATOM 0 H HIS A 31 20.558 21.624 24.963 1.00 0.00 H new ATOM 0 HA HIS A 31 18.737 22.295 22.717 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.136 19.850 23.661 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.462 19.640 23.185 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.935 20.203 21.719 1.00 0.00 H new ATOM 0 HE1 HIS A 31 19.256 20.304 18.413 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.711 20.194 19.103 1.00 0.00 H new ATOM 464 N GLY A 32 16.930 22.682 24.382 1.00 0.00 N ATOM 465 CA GLY A 32 15.750 22.896 25.221 1.00 0.00 C ATOM 466 C GLY A 32 16.125 23.241 26.661 1.00 0.00 C ATOM 467 O GLY A 32 16.720 24.290 26.912 1.00 0.00 O ATOM 0 H GLY A 32 17.015 23.371 23.635 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.148 23.701 24.801 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.132 21.998 25.213 1.00 0.00 H new ATOM 471 N THR A 33 15.770 22.377 27.610 1.00 0.00 N ATOM 472 CA THR A 33 16.067 22.531 29.051 1.00 0.00 C ATOM 473 C THR A 33 17.190 21.594 29.526 1.00 0.00 C ATOM 474 O THR A 33 17.356 21.377 30.730 1.00 0.00 O ATOM 475 CB THR A 33 14.784 22.375 29.887 1.00 0.00 C ATOM 476 OG1 THR A 33 14.224 21.099 29.678 1.00 0.00 O ATOM 477 CG2 THR A 33 13.724 23.410 29.501 1.00 0.00 C ATOM 0 H THR A 33 15.253 21.523 27.402 1.00 0.00 H new ATOM 0 HA THR A 33 16.444 23.542 29.203 1.00 0.00 H new ATOM 0 HB THR A 33 15.067 22.517 30.930 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.409 21.007 30.215 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.834 23.266 30.114 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.118 24.413 29.664 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.463 23.289 28.450 1.00 0.00 H new ATOM 485 N LYS A 34 17.949 21.035 28.564 1.00 0.00 N ATOM 486 CA LYS A 34 19.020 20.032 28.703 1.00 0.00 C ATOM 487 C LYS A 34 20.179 20.341 27.730 1.00 0.00 C ATOM 488 O LYS A 34 20.216 21.404 27.107 1.00 0.00 O ATOM 489 CB LYS A 34 18.413 18.629 28.447 1.00 0.00 C ATOM 490 CG LYS A 34 17.206 18.254 29.334 1.00 0.00 C ATOM 491 CD LYS A 34 17.537 18.087 30.823 1.00 0.00 C ATOM 492 CE LYS A 34 18.282 16.776 31.087 1.00 0.00 C ATOM 493 NZ LYS A 34 18.420 16.537 32.540 1.00 0.00 N1+ ATOM 0 H LYS A 34 17.817 21.296 27.587 1.00 0.00 H new ATOM 0 HA LYS A 34 19.436 20.060 29.710 1.00 0.00 H new ATOM 0 HB2 LYS A 34 18.106 18.570 27.403 1.00 0.00 H new ATOM 0 HB3 LYS A 34 19.194 17.883 28.592 1.00 0.00 H new ATOM 0 HG2 LYS A 34 16.441 19.024 29.229 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.775 17.324 28.964 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.146 18.927 31.158 1.00 0.00 H new ATOM 0 HD3 LYS A 34 16.616 18.108 31.406 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.744 15.947 30.626 1.00 0.00 H new ATOM 0 HE3 LYS A 34 19.268 16.813 30.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 18.928 15.643 32.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 18.953 17.319 32.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 17.476 16.480 32.974 1.00 0.00 H new ATOM 507 N CYS A 35 21.145 19.428 27.601 1.00 0.00 N ATOM 508 CA CYS A 35 22.345 19.607 26.766 1.00 0.00 C ATOM 509 C CYS A 35 22.699 18.382 25.890 1.00 0.00 C ATOM 510 O CYS A 35 22.316 17.248 26.194 1.00 0.00 O ATOM 511 CB CYS A 35 23.505 19.995 27.694 1.00 0.00 C ATOM 512 SG CYS A 35 25.071 20.297 26.844 1.00 0.00 S ATOM 0 H CYS A 35 21.119 18.528 28.080 1.00 0.00 H new ATOM 0 HA CYS A 35 22.142 20.397 26.043 1.00 0.00 H new ATOM 0 HB2 CYS A 35 23.227 20.892 28.248 1.00 0.00 H new ATOM 0 HB3 CYS A 35 23.650 19.201 28.426 1.00 0.00 H new ATOM 517 N LYS A 36 23.462 18.622 24.813 1.00 0.00 N ATOM 518 CA LYS A 36 24.128 17.681 23.920 1.00 0.00 C ATOM 519 C LYS A 36 25.548 18.206 23.654 1.00 0.00 C ATOM 520 O LYS A 36 25.762 19.420 23.648 1.00 0.00 O ATOM 521 CB LYS A 36 23.296 17.623 22.633 1.00 0.00 C ATOM 522 CG LYS A 36 22.300 16.462 22.658 1.00 0.00 C ATOM 523 CD LYS A 36 21.375 16.475 21.435 1.00 0.00 C ATOM 524 CE LYS A 36 20.412 15.292 21.549 1.00 0.00 C ATOM 525 NZ LYS A 36 19.411 15.310 20.457 1.00 0.00 N1+ ATOM 0 H LYS A 36 23.642 19.583 24.522 1.00 0.00 H new ATOM 0 HA LYS A 36 24.208 16.679 24.342 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.758 18.562 22.504 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.959 17.516 21.775 1.00 0.00 H new ATOM 0 HG2 LYS A 36 22.844 15.518 22.692 1.00 0.00 H new ATOM 0 HG3 LYS A 36 21.701 16.517 23.567 1.00 0.00 H new ATOM 0 HD2 LYS A 36 20.821 17.413 21.388 1.00 0.00 H new ATOM 0 HD3 LYS A 36 21.958 16.403 20.517 1.00 0.00 H new ATOM 0 HE2 LYS A 36 20.973 14.358 21.516 1.00 0.00 H new ATOM 0 HE3 LYS A 36 19.904 15.325 22.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 18.771 14.497 20.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 18.861 16.191 20.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 19.897 15.255 19.539 1.00 0.00 H new ATOM 539 N CYS A 37 26.503 17.314 23.416 1.00 0.00 N ATOM 540 CA CYS A 37 27.844 17.678 22.951 1.00 0.00 C ATOM 541 C CYS A 37 27.933 17.717 21.411 1.00 0.00 C ATOM 542 O CYS A 37 27.182 17.039 20.701 1.00 0.00 O ATOM 543 CB CYS A 37 28.936 16.800 23.586 1.00 0.00 C ATOM 544 SG CYS A 37 29.064 16.809 25.404 1.00 0.00 S ATOM 0 H CYS A 37 26.371 16.310 23.540 1.00 0.00 H new ATOM 0 HA CYS A 37 28.033 18.695 23.294 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.771 15.772 23.265 1.00 0.00 H new ATOM 0 HB3 CYS A 37 29.898 17.111 23.179 1.00 0.00 H new ATOM 549 N GLY A 38 28.851 18.534 20.894 1.00 0.00 N ATOM 550 CA GLY A 38 29.019 18.860 19.475 1.00 0.00 C ATOM 551 C GLY A 38 30.253 18.227 18.830 1.00 0.00 C ATOM 552 O GLY A 38 30.339 17.010 18.645 1.00 0.00 O ATOM 0 H GLY A 38 29.533 19.012 21.483 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.132 18.536 18.931 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.081 19.943 19.367 1.00 0.00 H new ATOM 556 N VAL A 39 31.200 19.089 18.461 1.00 0.00 N ATOM 557 CA VAL A 39 32.483 18.759 17.813 1.00 0.00 C ATOM 558 C VAL A 39 33.683 18.855 18.766 1.00 0.00 C ATOM 559 O VAL A 39 33.593 19.537 19.786 1.00 0.00 O ATOM 560 CB VAL A 39 32.708 19.630 16.559 1.00 0.00 C ATOM 561 CG1 VAL A 39 31.775 19.155 15.446 1.00 0.00 C ATOM 562 CG2 VAL A 39 32.524 21.131 16.816 1.00 0.00 C ATOM 0 H VAL A 39 31.093 20.092 18.611 1.00 0.00 H new ATOM 0 HA VAL A 39 32.413 17.715 17.509 1.00 0.00 H new ATOM 0 HB VAL A 39 33.749 19.507 16.260 1.00 0.00 H new ATOM 0 HG11 VAL A 39 31.929 19.766 14.557 1.00 0.00 H new ATOM 0 HG12 VAL A 39 31.990 18.112 15.211 1.00 0.00 H new ATOM 0 HG13 VAL A 39 30.740 19.247 15.775 1.00 0.00 H new ATOM 0 HG21 VAL A 39 32.697 21.682 15.892 1.00 0.00 H new ATOM 0 HG22 VAL A 39 31.509 21.319 17.165 1.00 0.00 H new ATOM 0 HG23 VAL A 39 33.235 21.460 17.574 1.00 0.00 H new ATOM 572 N PRO A 40 34.804 18.168 18.479 1.00 0.00 N ATOM 573 CA PRO A 40 36.052 18.282 19.235 1.00 0.00 C ATOM 574 C PRO A 40 36.654 19.691 19.115 1.00 0.00 C ATOM 575 O PRO A 40 36.625 20.290 18.040 1.00 0.00 O ATOM 576 CB PRO A 40 36.977 17.195 18.671 1.00 0.00 C ATOM 577 CG PRO A 40 36.441 16.936 17.264 1.00 0.00 C ATOM 578 CD PRO A 40 34.945 17.203 17.406 1.00 0.00 C ATOM 0 HA PRO A 40 35.895 18.137 20.304 1.00 0.00 H new ATOM 0 HB2 PRO A 40 38.014 17.529 18.646 1.00 0.00 H new ATOM 0 HB3 PRO A 40 36.947 16.292 19.281 1.00 0.00 H new ATOM 0 HG2 PRO A 40 36.900 17.598 16.530 1.00 0.00 H new ATOM 0 HG3 PRO A 40 36.639 15.914 16.940 1.00 0.00 H new ATOM 0 HD2 PRO A 40 34.529 17.592 16.476 1.00 0.00 H new ATOM 0 HD3 PRO A 40 34.406 16.284 17.636 1.00 0.00 H new