USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=4 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+ -126:sc= 0.179 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0.57 K(o=0.57,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.873 K(o=0.87,f=-6.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= 0.939 (180deg=0.642) USER MOD Single : A 20 HIS : no HD1:sc= -0.015 X(o=-0.015,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= 2.12 (180deg=1.8) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.113 X(o=-0.11,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLN A 4 20.805 22.022 35.885 1.00 0.00 N ATOM 50 CA GLN A 4 20.229 22.033 34.533 1.00 0.00 C ATOM 51 C GLN A 4 21.286 22.219 33.428 1.00 0.00 C ATOM 52 O GLN A 4 20.993 22.752 32.360 1.00 0.00 O ATOM 53 CB GLN A 4 19.119 23.081 34.486 1.00 0.00 C ATOM 54 CG GLN A 4 19.603 24.539 34.593 1.00 0.00 C ATOM 55 CD GLN A 4 18.409 25.399 34.920 1.00 0.00 C ATOM 56 OE1 GLN A 4 18.223 25.876 36.031 1.00 0.00 O ATOM 57 NE2 GLN A 4 17.512 25.517 33.977 1.00 0.00 N ATOM 0 HA GLN A 4 19.799 21.054 34.323 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.567 22.964 33.553 1.00 0.00 H new ATOM 0 HB3 GLN A 4 18.419 22.885 35.298 1.00 0.00 H new ATOM 0 HG2 GLN A 4 20.365 24.633 35.367 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.059 24.860 33.656 1.00 0.00 H new ATOM 0 HE21 GLN A 4 17.684 25.113 33.056 1.00 0.00 H new ATOM 0 HE22 GLN A 4 16.640 26.013 34.162 1.00 0.00 H new ATOM 66 N PHE A 5 22.544 21.855 33.698 1.00 0.00 N ATOM 67 CA PHE A 5 23.697 22.094 32.817 1.00 0.00 C ATOM 68 C PHE A 5 23.860 23.575 32.401 1.00 0.00 C ATOM 69 O PHE A 5 24.366 23.869 31.325 1.00 0.00 O ATOM 70 CB PHE A 5 23.656 21.120 31.623 1.00 0.00 C ATOM 71 CG PHE A 5 23.680 19.648 31.996 1.00 0.00 C ATOM 72 CD1 PHE A 5 22.506 18.989 32.407 1.00 0.00 C ATOM 73 CD2 PHE A 5 24.883 18.923 31.909 1.00 0.00 C ATOM 74 CE1 PHE A 5 22.543 17.626 32.753 1.00 0.00 C ATOM 75 CE2 PHE A 5 24.906 17.553 32.224 1.00 0.00 C ATOM 76 CZ PHE A 5 23.741 16.905 32.664 1.00 0.00 C ATOM 0 H PHE A 5 22.798 21.372 34.560 1.00 0.00 H new ATOM 0 HA PHE A 5 24.602 21.885 33.387 1.00 0.00 H new ATOM 0 HB2 PHE A 5 22.755 21.318 31.043 1.00 0.00 H new ATOM 0 HB3 PHE A 5 24.506 21.329 30.973 1.00 0.00 H new ATOM 0 HD1 PHE A 5 21.574 19.532 32.457 1.00 0.00 H new ATOM 0 HD2 PHE A 5 25.791 19.420 31.600 1.00 0.00 H new ATOM 0 HE1 PHE A 5 21.643 17.133 33.089 1.00 0.00 H new ATOM 0 HE2 PHE A 5 25.826 16.996 32.127 1.00 0.00 H new ATOM 0 HZ PHE A 5 23.768 15.859 32.932 1.00 0.00 H new ATOM 86 N GLY A 6 23.370 24.518 33.214 1.00 0.00 N ATOM 87 CA GLY A 6 23.290 25.947 32.877 1.00 0.00 C ATOM 88 C GLY A 6 22.273 26.312 31.781 1.00 0.00 C ATOM 89 O GLY A 6 22.122 27.490 31.445 1.00 0.00 O ATOM 0 H GLY A 6 23.010 24.306 34.145 1.00 0.00 H new ATOM 0 HA2 GLY A 6 23.039 26.502 33.781 1.00 0.00 H new ATOM 0 HA3 GLY A 6 24.277 26.284 32.560 1.00 0.00 H new ATOM 93 N CYS A 7 21.549 25.332 31.244 1.00 0.00 N ATOM 94 CA CYS A 7 20.695 25.466 30.076 1.00 0.00 C ATOM 95 C CYS A 7 19.213 25.682 30.416 1.00 0.00 C ATOM 96 O CYS A 7 18.656 25.065 31.328 1.00 0.00 O ATOM 97 CB CYS A 7 20.848 24.201 29.223 1.00 0.00 C ATOM 98 SG CYS A 7 22.513 23.890 28.603 1.00 0.00 S ATOM 0 H CYS A 7 21.544 24.388 31.629 1.00 0.00 H new ATOM 0 HA CYS A 7 21.014 26.358 29.537 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.532 23.342 29.815 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.168 24.270 28.374 1.00 0.00 H new ATOM 103 N PHE A 8 18.553 26.532 29.630 1.00 0.00 N ATOM 104 CA PHE A 8 17.098 26.650 29.629 1.00 0.00 C ATOM 105 C PHE A 8 16.578 27.086 28.251 1.00 0.00 C ATOM 106 O PHE A 8 17.091 28.033 27.649 1.00 0.00 O ATOM 107 CB PHE A 8 16.624 27.586 30.749 1.00 0.00 C ATOM 108 CG PHE A 8 15.123 27.610 30.911 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.345 28.494 30.140 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.503 26.721 31.805 1.00 0.00 C ATOM 111 CE1 PHE A 8 12.941 28.453 30.241 1.00 0.00 C ATOM 112 CE2 PHE A 8 13.104 26.678 31.900 1.00 0.00 C ATOM 113 CZ PHE A 8 12.323 27.532 31.108 1.00 0.00 C ATOM 0 H PHE A 8 19.016 27.160 28.974 1.00 0.00 H new ATOM 0 HA PHE A 8 16.675 25.666 29.831 1.00 0.00 H new ATOM 0 HB2 PHE A 8 17.079 27.276 31.690 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.977 28.596 30.542 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.822 29.199 29.475 1.00 0.00 H new ATOM 0 HD2 PHE A 8 15.105 26.069 32.421 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.338 29.129 29.653 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.629 25.988 32.582 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.246 27.483 31.163 1.00 0.00 H new ATOM 123 N ALA A 9 15.550 26.391 27.753 1.00 0.00 N ATOM 124 CA ALA A 9 14.883 26.652 26.477 1.00 0.00 C ATOM 125 C ALA A 9 15.868 26.856 25.301 1.00 0.00 C ATOM 126 O ALA A 9 15.840 27.886 24.621 1.00 0.00 O ATOM 127 CB ALA A 9 13.858 27.781 26.667 1.00 0.00 C ATOM 0 H ALA A 9 15.144 25.598 28.250 1.00 0.00 H new ATOM 0 HA ALA A 9 14.333 25.762 26.172 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.357 27.981 25.720 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.120 27.481 27.411 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.369 28.683 27.005 1.00 0.00 H new ATOM 133 N ASN A 10 16.761 25.878 25.094 1.00 0.00 N ATOM 134 CA ASN A 10 17.824 25.867 24.072 1.00 0.00 C ATOM 135 C ASN A 10 18.926 26.947 24.199 1.00 0.00 C ATOM 136 O ASN A 10 19.687 27.157 23.251 1.00 0.00 O ATOM 137 CB ASN A 10 17.205 25.832 22.662 1.00 0.00 C ATOM 138 CG ASN A 10 16.419 24.616 22.321 1.00 0.00 C ATOM 139 OD1 ASN A 10 16.551 23.531 22.872 1.00 0.00 O ATOM 140 ND2 ASN A 10 15.610 24.769 21.316 1.00 0.00 N ATOM 0 H ASN A 10 16.764 25.030 25.661 1.00 0.00 H new ATOM 0 HA ASN A 10 18.378 24.947 24.261 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.557 26.701 22.550 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.008 25.937 21.932 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.069 23.976 20.971 1.00 0.00 H new ATOM 0 HD22 ASN A 10 15.516 25.682 20.872 1.00 0.00 H new ATOM 147 N VAL A 11 19.057 27.632 25.342 1.00 0.00 N ATOM 148 CA VAL A 11 20.050 28.708 25.536 1.00 0.00 C ATOM 149 C VAL A 11 20.831 28.533 26.840 1.00 0.00 C ATOM 150 O VAL A 11 20.289 28.097 27.856 1.00 0.00 O ATOM 151 CB VAL A 11 19.382 30.102 25.465 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.429 31.229 25.465 1.00 0.00 C ATOM 153 CG2 VAL A 11 18.574 30.286 24.172 1.00 0.00 C ATOM 0 H VAL A 11 18.478 27.459 26.164 1.00 0.00 H new ATOM 0 HA VAL A 11 20.768 28.638 24.719 1.00 0.00 H new ATOM 0 HB VAL A 11 18.736 30.155 26.342 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.925 32.194 25.414 1.00 0.00 H new ATOM 0 HG12 VAL A 11 21.020 31.176 26.379 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.085 31.116 24.602 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.122 31.278 24.163 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.235 30.181 23.312 1.00 0.00 H new ATOM 0 HG23 VAL A 11 17.790 29.530 24.122 1.00 0.00 H new ATOM 163 N ASP A 12 22.104 28.934 26.837 1.00 0.00 N ATOM 164 CA ASP A 12 22.976 29.039 28.015 1.00 0.00 C ATOM 165 C ASP A 12 22.658 30.292 28.868 1.00 0.00 C ATOM 166 O ASP A 12 23.528 31.105 29.190 1.00 0.00 O ATOM 167 CB ASP A 12 24.453 28.886 27.589 1.00 0.00 C ATOM 168 CG ASP A 12 25.021 30.003 26.701 1.00 0.00 C ATOM 169 OD1 ASP A 12 26.110 30.535 27.032 1.00 0.00 O ATOM 170 OD2 ASP A 12 24.444 30.301 25.625 1.00 0.00 O1- ATOM 0 H ASP A 12 22.579 29.207 25.977 1.00 0.00 H new ATOM 0 HA ASP A 12 22.772 28.213 28.696 1.00 0.00 H new ATOM 0 HB2 ASP A 12 25.064 28.819 28.489 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.561 27.939 27.060 1.00 0.00 H new ATOM 175 N VAL A 13 21.372 30.481 29.196 1.00 0.00 N ATOM 176 CA VAL A 13 20.836 31.634 29.956 1.00 0.00 C ATOM 177 C VAL A 13 21.077 31.554 31.460 1.00 0.00 C ATOM 178 O VAL A 13 21.167 32.596 32.113 1.00 0.00 O ATOM 179 CB VAL A 13 19.311 31.817 29.773 1.00 0.00 C ATOM 180 CG1 VAL A 13 19.008 32.705 28.579 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.537 30.506 29.629 1.00 0.00 C ATOM 0 H VAL A 13 20.645 29.815 28.933 1.00 0.00 H new ATOM 0 HA VAL A 13 21.387 32.476 29.537 1.00 0.00 H new ATOM 0 HB VAL A 13 18.972 32.290 30.695 1.00 0.00 H new ATOM 0 HG11 VAL A 13 17.929 32.817 28.473 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.461 33.685 28.730 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.416 32.252 27.676 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.476 30.722 29.505 1.00 0.00 H new ATOM 0 HG22 VAL A 13 18.901 29.962 28.757 1.00 0.00 H new ATOM 0 HG23 VAL A 13 18.682 29.898 30.522 1.00 0.00 H new ATOM 191 N LYS A 14 21.124 30.345 32.025 1.00 0.00 N ATOM 192 CA LYS A 14 21.225 30.134 33.486 1.00 0.00 C ATOM 193 C LYS A 14 22.669 29.931 33.958 1.00 0.00 C ATOM 194 O LYS A 14 22.984 30.308 35.086 1.00 0.00 O ATOM 195 CB LYS A 14 20.308 28.987 33.969 1.00 0.00 C ATOM 196 CG LYS A 14 18.885 28.935 33.382 1.00 0.00 C ATOM 197 CD LYS A 14 18.058 30.226 33.489 1.00 0.00 C ATOM 198 CE LYS A 14 17.662 30.571 34.929 1.00 0.00 C ATOM 199 NZ LYS A 14 17.122 31.948 35.023 1.00 0.00 N1+ ATOM 0 H LYS A 14 21.094 29.478 31.488 1.00 0.00 H new ATOM 0 HA LYS A 14 20.871 31.056 33.948 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.802 28.041 33.745 1.00 0.00 H new ATOM 0 HB3 LYS A 14 20.225 29.054 35.054 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.959 28.662 32.329 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.338 28.135 33.881 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.631 31.053 33.068 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.156 30.123 32.886 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.916 29.860 35.284 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.530 30.473 35.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.863 32.153 36.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.844 32.626 34.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.280 32.033 34.419 1.00 0.00 H new ATOM 213 N GLY A 15 23.534 29.356 33.122 1.00 0.00 N ATOM 214 CA GLY A 15 24.948 29.091 33.424 1.00 0.00 C ATOM 215 C GLY A 15 25.709 28.518 32.225 1.00 0.00 C ATOM 216 O GLY A 15 25.491 28.961 31.097 1.00 0.00 O ATOM 0 H GLY A 15 23.265 29.051 32.186 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.427 30.016 33.745 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.013 28.392 34.258 1.00 0.00 H new ATOM 220 N ASP A 16 26.578 27.525 32.451 1.00 0.00 N ATOM 221 CA ASP A 16 27.381 26.866 31.406 1.00 0.00 C ATOM 222 C ASP A 16 27.224 25.332 31.341 1.00 0.00 C ATOM 223 O ASP A 16 27.214 24.641 32.364 1.00 0.00 O ATOM 224 CB ASP A 16 28.865 27.262 31.528 1.00 0.00 C ATOM 225 CG ASP A 16 29.584 26.580 32.693 1.00 0.00 C ATOM 226 OD1 ASP A 16 30.552 25.826 32.434 1.00 0.00 O ATOM 227 OD2 ASP A 16 29.220 26.828 33.869 1.00 0.00 O1- ATOM 0 H ASP A 16 26.748 27.147 33.383 1.00 0.00 H new ATOM 0 HA ASP A 16 26.980 27.233 30.461 1.00 0.00 H new ATOM 0 HB2 ASP A 16 29.377 27.012 30.599 1.00 0.00 H new ATOM 0 HB3 ASP A 16 28.936 28.343 31.650 1.00 0.00 H new ATOM 232 N CYS A 17 27.185 24.830 30.103 1.00 0.00 N ATOM 233 CA CYS A 17 27.160 23.421 29.667 1.00 0.00 C ATOM 234 C CYS A 17 28.503 23.005 29.033 1.00 0.00 C ATOM 235 O CYS A 17 28.858 21.824 29.042 1.00 0.00 O ATOM 236 CB CYS A 17 25.932 23.265 28.742 1.00 0.00 C ATOM 237 SG CYS A 17 26.066 22.524 27.089 1.00 0.00 S ATOM 0 H CYS A 17 27.168 25.457 29.299 1.00 0.00 H new ATOM 0 HA CYS A 17 27.051 22.734 30.506 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.196 22.678 29.292 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.510 24.261 28.608 1.00 0.00 H new ATOM 242 N LYS A 18 29.313 23.980 28.595 1.00 0.00 N ATOM 243 CA LYS A 18 30.710 23.844 28.150 1.00 0.00 C ATOM 244 C LYS A 18 31.498 22.843 29.003 1.00 0.00 C ATOM 245 O LYS A 18 32.078 21.917 28.441 1.00 0.00 O ATOM 246 CB LYS A 18 31.351 25.249 28.205 1.00 0.00 C ATOM 247 CG LYS A 18 32.885 25.309 28.097 1.00 0.00 C ATOM 248 CD LYS A 18 33.465 25.027 26.701 1.00 0.00 C ATOM 249 CE LYS A 18 33.492 26.326 25.877 1.00 0.00 C ATOM 250 NZ LYS A 18 34.391 26.236 24.701 1.00 0.00 N1+ ATOM 0 H LYS A 18 28.991 24.946 28.538 1.00 0.00 H new ATOM 0 HA LYS A 18 30.733 23.448 27.135 1.00 0.00 H new ATOM 0 HB2 LYS A 18 30.929 25.848 27.399 1.00 0.00 H new ATOM 0 HB3 LYS A 18 31.056 25.722 29.142 1.00 0.00 H new ATOM 0 HG2 LYS A 18 33.215 26.298 28.415 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.309 24.591 28.799 1.00 0.00 H new ATOM 0 HD2 LYS A 18 34.473 24.621 26.791 1.00 0.00 H new ATOM 0 HD3 LYS A 18 32.863 24.275 26.192 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.482 26.560 25.541 1.00 0.00 H new ATOM 0 HE3 LYS A 18 33.814 27.150 26.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 34.669 27.193 24.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 35.240 25.692 24.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 33.895 25.760 23.921 1.00 0.00 H new ATOM 264 N ARG A 19 31.488 22.971 30.339 1.00 0.00 N ATOM 265 CA ARG A 19 32.278 22.109 31.244 1.00 0.00 C ATOM 266 C ARG A 19 31.897 20.622 31.218 1.00 0.00 C ATOM 267 O ARG A 19 32.774 19.789 31.454 1.00 0.00 O ATOM 268 CB ARG A 19 32.267 22.688 32.674 1.00 0.00 C ATOM 269 CG ARG A 19 33.376 23.744 32.813 1.00 0.00 C ATOM 270 CD ARG A 19 33.485 24.359 34.211 1.00 0.00 C ATOM 271 NE ARG A 19 32.434 25.355 34.472 1.00 0.00 N ATOM 272 CZ ARG A 19 32.463 26.291 35.401 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.437 26.423 36.256 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 31.493 27.145 35.503 1.00 0.00 N ATOM 0 H ARG A 19 30.933 23.674 30.826 1.00 0.00 H new ATOM 0 HA ARG A 19 33.298 22.122 30.859 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.296 23.135 32.888 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.418 21.890 33.401 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.331 23.288 32.553 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.196 24.540 32.091 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.425 23.568 34.958 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.462 24.829 34.322 1.00 0.00 H new ATOM 0 HE ARG A 19 31.605 25.318 33.879 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.231 25.783 36.228 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.406 27.167 36.954 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.701 27.096 34.862 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.522 27.866 36.224 1.00 0.00 H new ATOM 288 N HIS A 20 30.660 20.273 30.856 1.00 0.00 N ATOM 289 CA HIS A 20 30.230 18.877 30.660 1.00 0.00 C ATOM 290 C HIS A 20 30.794 18.278 29.360 1.00 0.00 C ATOM 291 O HIS A 20 31.364 17.187 29.374 1.00 0.00 O ATOM 292 CB HIS A 20 28.694 18.824 30.715 1.00 0.00 C ATOM 293 CG HIS A 20 28.108 17.511 30.270 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.225 16.300 30.944 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.391 17.320 29.128 1.00 0.00 C ATOM 296 CE1 HIS A 20 27.580 15.396 30.184 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.071 15.979 29.084 1.00 0.00 N ATOM 0 H HIS A 20 29.919 20.953 30.688 1.00 0.00 H new ATOM 0 HA HIS A 20 30.633 18.257 31.461 1.00 0.00 H new ATOM 0 HB2 HIS A 20 28.371 19.027 31.736 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.291 19.620 30.089 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.125 18.071 28.399 1.00 0.00 H new ATOM 0 HE1 HIS A 20 27.484 14.347 30.424 1.00 0.00 H new ATOM 0 HE2 HIS A 20 26.542 15.512 28.347 1.00 0.00 H new ATOM 305 N CYS A 21 30.723 19.016 28.246 1.00 0.00 N ATOM 306 CA CYS A 21 31.264 18.557 26.959 1.00 0.00 C ATOM 307 C CYS A 21 32.799 18.654 26.879 1.00 0.00 C ATOM 308 O CYS A 21 33.433 17.812 26.245 1.00 0.00 O ATOM 309 CB CYS A 21 30.561 19.317 25.834 1.00 0.00 C ATOM 310 SG CYS A 21 28.836 18.798 25.618 1.00 0.00 S ATOM 0 H CYS A 21 30.293 19.940 28.209 1.00 0.00 H new ATOM 0 HA CYS A 21 31.058 17.492 26.852 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.592 20.386 26.047 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.103 19.162 24.901 1.00 0.00 H new ATOM 315 N LYS A 22 33.422 19.595 27.600 1.00 0.00 N ATOM 316 CA LYS A 22 34.884 19.750 27.694 1.00 0.00 C ATOM 317 C LYS A 22 35.557 18.532 28.336 1.00 0.00 C ATOM 318 O LYS A 22 36.684 18.220 27.961 1.00 0.00 O ATOM 319 CB LYS A 22 35.184 21.056 28.454 1.00 0.00 C ATOM 320 CG LYS A 22 36.662 21.422 28.690 1.00 0.00 C ATOM 321 CD LYS A 22 37.417 22.006 27.482 1.00 0.00 C ATOM 322 CE LYS A 22 37.799 21.027 26.365 1.00 0.00 C ATOM 323 NZ LYS A 22 38.698 19.939 26.828 1.00 0.00 N1+ ATOM 0 H LYS A 22 32.913 20.288 28.149 1.00 0.00 H new ATOM 0 HA LYS A 22 35.308 19.812 26.692 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.718 21.877 27.908 1.00 0.00 H new ATOM 0 HB3 LYS A 22 34.693 21.000 29.425 1.00 0.00 H new ATOM 0 HG2 LYS A 22 36.711 22.143 29.506 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.188 20.527 29.023 1.00 0.00 H new ATOM 0 HD2 LYS A 22 36.803 22.795 27.047 1.00 0.00 H new ATOM 0 HD3 LYS A 22 38.330 22.477 27.847 1.00 0.00 H new ATOM 0 HE2 LYS A 22 36.892 20.589 25.948 1.00 0.00 H new ATOM 0 HE3 LYS A 22 38.287 21.576 25.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 39.149 19.488 26.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 39.431 20.335 27.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 38.145 19.231 27.352 1.00 0.00 H new ATOM 337 N ALA A 23 34.860 17.804 29.214 1.00 0.00 N ATOM 338 CA ALA A 23 35.313 16.525 29.776 1.00 0.00 C ATOM 339 C ALA A 23 35.317 15.371 28.744 1.00 0.00 C ATOM 340 O ALA A 23 36.129 14.447 28.841 1.00 0.00 O ATOM 341 CB ALA A 23 34.414 16.210 30.974 1.00 0.00 C ATOM 0 H ALA A 23 33.946 18.092 29.562 1.00 0.00 H new ATOM 0 HA ALA A 23 36.354 16.619 30.087 1.00 0.00 H new ATOM 0 HB1 ALA A 23 34.720 15.264 31.420 1.00 0.00 H new ATOM 0 HB2 ALA A 23 34.502 17.005 31.714 1.00 0.00 H new ATOM 0 HB3 ALA A 23 33.378 16.136 30.642 1.00 0.00 H new ATOM 347 N GLU A 24 34.467 15.454 27.715 1.00 0.00 N ATOM 348 CA GLU A 24 34.475 14.593 26.515 1.00 0.00 C ATOM 349 C GLU A 24 35.401 15.163 25.409 1.00 0.00 C ATOM 350 O GLU A 24 35.392 14.693 24.269 1.00 0.00 O ATOM 351 CB GLU A 24 33.039 14.419 25.977 1.00 0.00 C ATOM 352 CG GLU A 24 31.977 13.977 26.998 1.00 0.00 C ATOM 353 CD GLU A 24 32.244 12.619 27.665 1.00 0.00 C ATOM 354 OE1 GLU A 24 32.792 11.686 27.025 1.00 0.00 O ATOM 355 OE2 GLU A 24 31.856 12.456 28.847 1.00 0.00 O1- ATOM 0 H GLU A 24 33.722 16.150 27.689 1.00 0.00 H new ATOM 0 HA GLU A 24 34.869 13.619 26.805 1.00 0.00 H new ATOM 0 HB2 GLU A 24 32.720 15.365 25.540 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.063 13.687 25.170 1.00 0.00 H new ATOM 0 HG2 GLU A 24 31.902 14.738 27.775 1.00 0.00 H new ATOM 0 HG3 GLU A 24 31.009 13.936 26.498 1.00 0.00 H new ATOM 362 N ASP A 25 36.173 16.206 25.737 1.00 0.00 N ATOM 363 CA ASP A 25 37.037 17.007 24.860 1.00 0.00 C ATOM 364 C ASP A 25 36.323 17.650 23.645 1.00 0.00 C ATOM 365 O ASP A 25 36.932 17.861 22.590 1.00 0.00 O ATOM 366 CB ASP A 25 38.339 16.241 24.558 1.00 0.00 C ATOM 367 CG ASP A 25 39.517 17.157 24.214 1.00 0.00 C ATOM 368 OD1 ASP A 25 40.374 16.746 23.394 1.00 0.00 O ATOM 369 OD2 ASP A 25 39.616 18.265 24.792 1.00 0.00 O1- ATOM 0 H ASP A 25 36.213 16.539 26.700 1.00 0.00 H new ATOM 0 HA ASP A 25 37.328 17.903 25.408 1.00 0.00 H new ATOM 0 HB2 ASP A 25 38.602 15.632 25.423 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.165 15.557 23.727 1.00 0.00 H new ATOM 374 N LYS A 26 35.033 17.988 23.817 1.00 0.00 N ATOM 375 CA LYS A 26 34.127 18.606 22.828 1.00 0.00 C ATOM 376 C LYS A 26 33.622 19.996 23.235 1.00 0.00 C ATOM 377 O LYS A 26 33.753 20.418 24.382 1.00 0.00 O ATOM 378 CB LYS A 26 32.918 17.690 22.578 1.00 0.00 C ATOM 379 CG LYS A 26 33.294 16.353 21.928 1.00 0.00 C ATOM 380 CD LYS A 26 32.234 15.952 20.900 1.00 0.00 C ATOM 381 CE LYS A 26 32.564 14.559 20.364 1.00 0.00 C ATOM 382 NZ LYS A 26 31.501 14.017 19.485 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.563 17.827 24.708 1.00 0.00 H new ATOM 0 HA LYS A 26 34.717 18.733 21.920 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.415 17.497 23.526 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.204 18.209 21.938 1.00 0.00 H new ATOM 0 HG2 LYS A 26 34.268 16.436 21.445 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.382 15.580 22.692 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.245 15.955 21.358 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.209 16.674 20.083 1.00 0.00 H new ATOM 0 HE2 LYS A 26 33.502 14.600 19.810 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.718 13.879 21.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 31.776 13.072 19.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.610 13.950 20.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 31.369 14.649 18.669 1.00 0.00 H new ATOM 396 N GLU A 27 32.990 20.684 22.289 1.00 0.00 N ATOM 397 CA GLU A 27 32.209 21.903 22.505 1.00 0.00 C ATOM 398 C GLU A 27 30.822 21.505 23.045 1.00 0.00 C ATOM 399 O GLU A 27 30.317 20.429 22.729 1.00 0.00 O ATOM 400 CB GLU A 27 32.072 22.675 21.180 1.00 0.00 C ATOM 401 CG GLU A 27 33.390 23.232 20.608 1.00 0.00 C ATOM 402 CD GLU A 27 33.743 24.654 21.073 1.00 0.00 C ATOM 403 OE1 GLU A 27 34.262 25.440 20.239 1.00 0.00 O ATOM 404 OE2 GLU A 27 33.511 25.026 22.253 1.00 0.00 O1- ATOM 0 H GLU A 27 33.007 20.398 21.310 1.00 0.00 H new ATOM 0 HA GLU A 27 32.709 22.550 23.226 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.622 22.015 20.438 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.380 23.504 21.330 1.00 0.00 H new ATOM 0 HG2 GLU A 27 34.203 22.561 20.886 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.329 23.225 19.520 1.00 0.00 H new ATOM 411 N GLY A 28 30.190 22.365 23.837 1.00 0.00 N ATOM 412 CA GLY A 28 28.825 22.204 24.367 1.00 0.00 C ATOM 413 C GLY A 28 27.811 23.195 23.774 1.00 0.00 C ATOM 414 O GLY A 28 28.178 24.320 23.416 1.00 0.00 O ATOM 0 H GLY A 28 30.627 23.234 24.145 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.485 21.188 24.168 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.848 22.326 25.450 1.00 0.00 H new ATOM 418 N ILE A 29 26.529 22.822 23.690 1.00 0.00 N ATOM 419 CA ILE A 29 25.425 23.677 23.248 1.00 0.00 C ATOM 420 C ILE A 29 24.133 23.227 23.947 1.00 0.00 C ATOM 421 O ILE A 29 23.887 22.033 24.121 1.00 0.00 O ATOM 422 CB ILE A 29 25.346 23.674 21.702 1.00 0.00 C ATOM 423 CG1 ILE A 29 24.429 24.778 21.140 1.00 0.00 C ATOM 424 CG2 ILE A 29 25.075 22.301 21.068 1.00 0.00 C ATOM 425 CD1 ILE A 29 22.965 24.384 20.929 1.00 0.00 C ATOM 0 H ILE A 29 26.222 21.881 23.937 1.00 0.00 H new ATOM 0 HA ILE A 29 25.588 24.716 23.534 1.00 0.00 H new ATOM 0 HB ILE A 29 26.361 23.921 21.390 1.00 0.00 H new ATOM 0 HG12 ILE A 29 24.462 25.631 21.817 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.837 25.112 20.186 1.00 0.00 H new ATOM 0 HG21 ILE A 29 25.037 22.402 19.983 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.873 21.610 21.341 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.122 21.915 21.430 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.413 25.235 20.531 1.00 0.00 H new ATOM 0 HD12 ILE A 29 22.909 23.554 20.224 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.529 24.081 21.881 1.00 0.00 H new ATOM 437 N CYS A 30 23.316 24.170 24.408 1.00 0.00 N ATOM 438 CA CYS A 30 22.120 23.873 25.194 1.00 0.00 C ATOM 439 C CYS A 30 20.947 23.386 24.334 1.00 0.00 C ATOM 440 O CYS A 30 20.521 24.062 23.399 1.00 0.00 O ATOM 441 CB CYS A 30 21.728 25.113 25.999 1.00 0.00 C ATOM 442 SG CYS A 30 22.839 25.472 27.375 1.00 0.00 S ATOM 0 H CYS A 30 23.465 25.166 24.247 1.00 0.00 H new ATOM 0 HA CYS A 30 22.359 23.051 25.869 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.702 25.974 25.332 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.718 24.979 26.386 1.00 0.00 H new ATOM 447 N HIS A 31 20.383 22.229 24.682 1.00 0.00 N ATOM 448 CA HIS A 31 19.126 21.704 24.139 1.00 0.00 C ATOM 449 C HIS A 31 18.134 21.471 25.292 1.00 0.00 C ATOM 450 O HIS A 31 18.360 20.653 26.179 1.00 0.00 O ATOM 451 CB HIS A 31 19.387 20.437 23.311 1.00 0.00 C ATOM 452 CG HIS A 31 19.932 20.678 21.919 1.00 0.00 C ATOM 453 ND1 HIS A 31 19.286 20.312 20.731 1.00 0.00 N ATOM 454 CD2 HIS A 31 21.150 21.209 21.609 1.00 0.00 C ATOM 455 CE1 HIS A 31 20.151 20.604 19.739 1.00 0.00 C ATOM 456 NE2 HIS A 31 21.270 21.153 20.234 1.00 0.00 N ATOM 0 H HIS A 31 20.802 21.608 25.374 1.00 0.00 H new ATOM 0 HA HIS A 31 18.678 22.428 23.459 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.089 19.805 23.855 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.455 19.878 23.227 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.879 21.598 22.304 1.00 0.00 H new ATOM 0 HE1 HIS A 31 19.968 20.421 18.690 1.00 0.00 H new ATOM 0 HE2 HIS A 31 22.071 21.474 19.690 1.00 0.00 H new ATOM 464 N GLY A 32 17.042 22.234 25.297 1.00 0.00 N ATOM 465 CA GLY A 32 16.053 22.260 26.379 1.00 0.00 C ATOM 466 C GLY A 32 16.657 22.782 27.687 1.00 0.00 C ATOM 467 O GLY A 32 17.233 23.872 27.709 1.00 0.00 O ATOM 0 H GLY A 32 16.813 22.867 24.531 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.213 22.891 26.089 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.659 21.256 26.536 1.00 0.00 H new ATOM 471 N THR A 33 16.546 21.990 28.755 1.00 0.00 N ATOM 472 CA THR A 33 17.214 22.191 30.060 1.00 0.00 C ATOM 473 C THR A 33 18.397 21.235 30.265 1.00 0.00 C ATOM 474 O THR A 33 18.700 20.820 31.385 1.00 0.00 O ATOM 475 CB THR A 33 16.226 22.126 31.234 1.00 0.00 C ATOM 476 OG1 THR A 33 15.567 20.876 31.269 1.00 0.00 O ATOM 477 CG2 THR A 33 15.193 23.249 31.139 1.00 0.00 C ATOM 0 H THR A 33 15.965 21.152 28.742 1.00 0.00 H new ATOM 0 HA THR A 33 17.623 23.201 30.040 1.00 0.00 H new ATOM 0 HB THR A 33 16.798 22.249 32.154 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.944 20.856 32.025 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.504 23.182 31.981 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.701 24.213 31.161 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.636 23.153 30.207 1.00 0.00 H new ATOM 485 N LYS A 34 19.036 20.834 29.160 1.00 0.00 N ATOM 486 CA LYS A 34 20.150 19.876 29.095 1.00 0.00 C ATOM 487 C LYS A 34 21.239 20.375 28.135 1.00 0.00 C ATOM 488 O LYS A 34 21.026 21.288 27.335 1.00 0.00 O ATOM 489 CB LYS A 34 19.619 18.489 28.662 1.00 0.00 C ATOM 490 CG LYS A 34 18.480 17.913 29.528 1.00 0.00 C ATOM 491 CD LYS A 34 18.908 17.543 30.958 1.00 0.00 C ATOM 492 CE LYS A 34 17.693 17.148 31.807 1.00 0.00 C ATOM 493 NZ LYS A 34 16.915 18.320 32.290 1.00 0.00 N1+ ATOM 0 H LYS A 34 18.778 21.186 28.238 1.00 0.00 H new ATOM 0 HA LYS A 34 20.599 19.784 30.084 1.00 0.00 H new ATOM 0 HB2 LYS A 34 19.269 18.559 27.632 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.450 17.783 28.669 1.00 0.00 H new ATOM 0 HG2 LYS A 34 17.672 18.642 29.579 1.00 0.00 H new ATOM 0 HG3 LYS A 34 18.078 17.026 29.039 1.00 0.00 H new ATOM 0 HD2 LYS A 34 19.619 16.718 30.927 1.00 0.00 H new ATOM 0 HD3 LYS A 34 19.420 18.388 31.419 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.040 16.503 31.219 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.030 16.564 32.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.814 18.267 33.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 17.414 19.196 32.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.973 18.317 31.849 1.00 0.00 H new ATOM 507 N CYS A 35 22.420 19.773 28.212 1.00 0.00 N ATOM 508 CA CYS A 35 23.536 20.014 27.300 1.00 0.00 C ATOM 509 C CYS A 35 23.495 19.015 26.131 1.00 0.00 C ATOM 510 O CYS A 35 22.865 17.956 26.223 1.00 0.00 O ATOM 511 CB CYS A 35 24.825 19.906 28.122 1.00 0.00 C ATOM 512 SG CYS A 35 26.362 20.534 27.393 1.00 0.00 S ATOM 0 H CYS A 35 22.636 19.083 28.931 1.00 0.00 H new ATOM 0 HA CYS A 35 23.479 21.006 26.851 1.00 0.00 H new ATOM 0 HB2 CYS A 35 24.664 20.431 29.064 1.00 0.00 H new ATOM 0 HB3 CYS A 35 24.977 18.855 28.365 1.00 0.00 H new ATOM 517 N LYS A 36 24.174 19.338 25.030 1.00 0.00 N ATOM 518 CA LYS A 36 24.393 18.502 23.858 1.00 0.00 C ATOM 519 C LYS A 36 25.782 18.857 23.332 1.00 0.00 C ATOM 520 O LYS A 36 26.136 20.035 23.322 1.00 0.00 O ATOM 521 CB LYS A 36 23.272 18.815 22.853 1.00 0.00 C ATOM 522 CG LYS A 36 23.258 17.895 21.632 1.00 0.00 C ATOM 523 CD LYS A 36 24.009 18.485 20.433 1.00 0.00 C ATOM 524 CE LYS A 36 24.432 17.334 19.525 1.00 0.00 C ATOM 525 NZ LYS A 36 24.608 17.782 18.127 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.614 20.253 24.931 1.00 0.00 H new ATOM 0 HA LYS A 36 24.361 17.432 24.063 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.311 18.742 23.362 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.377 19.847 22.517 1.00 0.00 H new ATOM 0 HG2 LYS A 36 23.705 16.938 21.899 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.225 17.695 21.345 1.00 0.00 H new ATOM 0 HD2 LYS A 36 23.371 19.183 19.891 1.00 0.00 H new ATOM 0 HD3 LYS A 36 24.882 19.045 20.769 1.00 0.00 H new ATOM 0 HE2 LYS A 36 25.365 16.905 19.891 1.00 0.00 H new ATOM 0 HE3 LYS A 36 23.681 16.545 19.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 24.895 16.975 17.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 23.711 18.169 17.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 25.342 18.518 18.088 1.00 0.00 H new ATOM 539 N CYS A 37 26.583 17.880 22.927 1.00 0.00 N ATOM 540 CA CYS A 37 27.957 18.158 22.488 1.00 0.00 C ATOM 541 C CYS A 37 28.085 18.363 20.971 1.00 0.00 C ATOM 542 O CYS A 37 27.535 17.598 20.177 1.00 0.00 O ATOM 543 CB CYS A 37 28.940 17.122 23.039 1.00 0.00 C ATOM 544 SG CYS A 37 28.908 16.903 24.846 1.00 0.00 S ATOM 0 H CYS A 37 26.315 16.896 22.891 1.00 0.00 H new ATOM 0 HA CYS A 37 28.233 19.120 22.920 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.731 16.161 22.569 1.00 0.00 H new ATOM 0 HB3 CYS A 37 29.949 17.409 22.742 1.00 0.00 H new ATOM 549 N GLY A 38 28.841 19.394 20.590 1.00 0.00 N ATOM 550 CA GLY A 38 29.156 19.781 19.217 1.00 0.00 C ATOM 551 C GLY A 38 30.359 19.020 18.662 1.00 0.00 C ATOM 552 O GLY A 38 30.389 17.790 18.675 1.00 0.00 O ATOM 0 H GLY A 38 29.274 20.016 21.272 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.289 19.598 18.582 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.358 20.852 19.181 1.00 0.00 H new ATOM 556 N VAL A 39 31.352 19.736 18.138 1.00 0.00 N ATOM 557 CA VAL A 39 32.611 19.174 17.634 1.00 0.00 C ATOM 558 C VAL A 39 33.697 19.062 18.719 1.00 0.00 C ATOM 559 O VAL A 39 33.659 19.805 19.700 1.00 0.00 O ATOM 560 CB VAL A 39 33.142 19.972 16.423 1.00 0.00 C ATOM 561 CG1 VAL A 39 32.196 19.846 15.223 1.00 0.00 C ATOM 562 CG2 VAL A 39 33.360 21.457 16.735 1.00 0.00 C ATOM 0 H VAL A 39 31.305 20.751 18.048 1.00 0.00 H new ATOM 0 HA VAL A 39 32.376 18.160 17.310 1.00 0.00 H new ATOM 0 HB VAL A 39 34.110 19.534 16.181 1.00 0.00 H new ATOM 0 HG11 VAL A 39 32.594 20.417 14.384 1.00 0.00 H new ATOM 0 HG12 VAL A 39 32.107 18.798 14.938 1.00 0.00 H new ATOM 0 HG13 VAL A 39 31.213 20.233 15.492 1.00 0.00 H new ATOM 0 HG21 VAL A 39 33.734 21.965 15.846 1.00 0.00 H new ATOM 0 HG22 VAL A 39 32.415 21.907 17.040 1.00 0.00 H new ATOM 0 HG23 VAL A 39 34.086 21.557 17.542 1.00 0.00 H new ATOM 572 N PRO A 40 34.669 18.145 18.565 1.00 0.00 N ATOM 573 CA PRO A 40 35.898 18.091 19.358 1.00 0.00 C ATOM 574 C PRO A 40 36.631 19.439 19.343 1.00 0.00 C ATOM 575 O PRO A 40 36.688 20.106 18.301 1.00 0.00 O ATOM 576 CB PRO A 40 36.763 16.989 18.734 1.00 0.00 C ATOM 577 CG PRO A 40 35.761 16.111 17.996 1.00 0.00 C ATOM 578 CD PRO A 40 34.639 17.067 17.601 1.00 0.00 C ATOM 0 HA PRO A 40 35.678 17.876 20.404 1.00 0.00 H new ATOM 0 HB2 PRO A 40 37.508 17.403 18.055 1.00 0.00 H new ATOM 0 HB3 PRO A 40 37.303 16.426 19.495 1.00 0.00 H new ATOM 0 HG2 PRO A 40 36.211 15.643 17.121 1.00 0.00 H new ATOM 0 HG3 PRO A 40 35.392 15.307 18.633 1.00 0.00 H new ATOM 0 HD2 PRO A 40 34.788 17.445 16.590 1.00 0.00 H new ATOM 0 HD3 PRO A 40 33.674 16.561 17.613 1.00 0.00 H new