USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 140:sc= 0.00895 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.269 K(o=-0.27,f=-3.2!) USER MOD Single : A 4 GLN : amide:sc= 0.911 K(o=0.91,f=-0.73) USER MOD Single : A 10 ASN : amide:sc= -0.574 K(o=-0.57,f=-3.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.0587 X(o=-0.059,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 151:sc= 2.14 (180deg=0.99) USER MOD Single : A 26 LYS NZ :NH3+ 143:sc= 0.00506 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= -1.47 K(o=-1.5,f=-3.2!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.013 USER MOD Single : A 34 LYS NZ :NH3+ -162:sc= 1.25 (180deg=1.2) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 22.237 24.817 38.041 1.00 0.00 N ATOM 2 CA ALA A 1 21.806 23.429 38.267 1.00 0.00 C ATOM 3 C ALA A 1 22.349 22.541 37.155 1.00 0.00 C ATOM 4 O ALA A 1 22.254 22.873 35.975 1.00 0.00 O ATOM 5 CB ALA A 1 20.286 23.322 38.407 1.00 0.00 C ATOM 0 H1 ALA A 1 21.456 25.465 38.271 1.00 0.00 H new ATOM 0 H2 ALA A 1 23.054 25.030 38.648 1.00 0.00 H new ATOM 0 H3 ALA A 1 22.506 24.939 37.044 1.00 0.00 H new ATOM 0 HA ALA A 1 22.217 23.081 39.215 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.008 22.281 38.573 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.955 23.925 39.253 1.00 0.00 H new ATOM 0 HB3 ALA A 1 19.810 23.684 37.495 1.00 0.00 H new ATOM 13 N LYS A 2 22.904 21.385 37.520 1.00 0.00 N ATOM 14 CA LYS A 2 23.688 20.496 36.646 1.00 0.00 C ATOM 15 C LYS A 2 22.832 19.425 35.987 1.00 0.00 C ATOM 16 O LYS A 2 23.151 18.984 34.891 1.00 0.00 O ATOM 17 CB LYS A 2 24.896 19.919 37.403 1.00 0.00 C ATOM 18 CG LYS A 2 24.532 18.972 38.557 1.00 0.00 C ATOM 19 CD LYS A 2 25.762 18.348 39.231 1.00 0.00 C ATOM 20 CE LYS A 2 26.675 19.408 39.864 1.00 0.00 C ATOM 21 NZ LYS A 2 27.650 18.796 40.794 1.00 0.00 N1+ ATOM 0 H LYS A 2 22.819 21.023 38.470 1.00 0.00 H new ATOM 0 HA LYS A 2 24.078 21.095 35.824 1.00 0.00 H new ATOM 0 HB2 LYS A 2 25.529 19.383 36.696 1.00 0.00 H new ATOM 0 HB3 LYS A 2 25.488 20.744 37.800 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.955 19.521 39.302 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.889 18.177 38.179 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.437 17.646 39.998 1.00 0.00 H new ATOM 0 HD3 LYS A 2 26.327 17.777 38.495 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.207 19.947 39.080 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.069 20.139 40.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.251 19.539 41.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.141 18.302 41.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.244 18.116 40.277 1.00 0.00 H new ATOM 35 N ASN A 3 21.693 19.090 36.590 1.00 0.00 N ATOM 36 CA ASN A 3 20.657 18.276 35.951 1.00 0.00 C ATOM 37 C ASN A 3 20.066 18.962 34.705 1.00 0.00 C ATOM 38 O ASN A 3 19.674 18.277 33.762 1.00 0.00 O ATOM 39 CB ASN A 3 19.578 17.940 36.984 1.00 0.00 C ATOM 40 CG ASN A 3 19.134 19.099 37.851 1.00 0.00 C ATOM 41 OD1 ASN A 3 18.878 20.192 37.374 1.00 0.00 O ATOM 42 ND2 ASN A 3 19.040 18.911 39.141 1.00 0.00 N ATOM 0 H ASN A 3 21.460 19.376 37.541 1.00 0.00 H new ATOM 0 HA ASN A 3 21.108 17.350 35.593 1.00 0.00 H new ATOM 0 HB2 ASN A 3 18.708 17.544 36.461 1.00 0.00 H new ATOM 0 HB3 ASN A 3 19.951 17.145 37.630 1.00 0.00 H new ATOM 0 HD21 ASN A 3 18.753 19.678 39.749 1.00 0.00 H new ATOM 0 HD22 ASN A 3 19.254 17.997 39.540 1.00 0.00 H new ATOM 49 N GLN A 4 20.076 20.299 34.671 1.00 0.00 N ATOM 50 CA GLN A 4 19.766 21.077 33.455 1.00 0.00 C ATOM 51 C GLN A 4 21.029 21.572 32.722 1.00 0.00 C ATOM 52 O GLN A 4 20.921 22.231 31.691 1.00 0.00 O ATOM 53 CB GLN A 4 18.738 22.195 33.739 1.00 0.00 C ATOM 54 CG GLN A 4 19.318 23.428 34.443 1.00 0.00 C ATOM 55 CD GLN A 4 18.309 24.558 34.642 1.00 0.00 C ATOM 56 OE1 GLN A 4 18.039 24.986 35.757 1.00 0.00 O ATOM 57 NE2 GLN A 4 17.789 25.146 33.591 1.00 0.00 N ATOM 0 H GLN A 4 20.298 20.877 35.482 1.00 0.00 H new ATOM 0 HA GLN A 4 19.286 20.394 32.754 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.290 22.508 32.796 1.00 0.00 H new ATOM 0 HB3 GLN A 4 17.935 21.786 34.353 1.00 0.00 H new ATOM 0 HG2 GLN A 4 19.710 23.129 35.415 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.160 23.804 33.862 1.00 0.00 H new ATOM 0 HE21 GLN A 4 18.004 24.802 32.655 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.170 25.948 33.709 1.00 0.00 H new ATOM 66 N PHE A 5 22.227 21.289 33.255 1.00 0.00 N ATOM 67 CA PHE A 5 23.531 21.807 32.794 1.00 0.00 C ATOM 68 C PHE A 5 23.607 23.348 32.708 1.00 0.00 C ATOM 69 O PHE A 5 24.466 23.896 32.020 1.00 0.00 O ATOM 70 CB PHE A 5 23.956 21.099 31.495 1.00 0.00 C ATOM 71 CG PHE A 5 24.131 19.596 31.619 1.00 0.00 C ATOM 72 CD1 PHE A 5 25.415 19.054 31.826 1.00 0.00 C ATOM 73 CD2 PHE A 5 23.021 18.733 31.520 1.00 0.00 C ATOM 74 CE1 PHE A 5 25.587 17.661 31.924 1.00 0.00 C ATOM 75 CE2 PHE A 5 23.194 17.343 31.638 1.00 0.00 C ATOM 76 CZ PHE A 5 24.477 16.805 31.827 1.00 0.00 C ATOM 0 H PHE A 5 22.321 20.665 34.056 1.00 0.00 H new ATOM 0 HA PHE A 5 24.262 21.562 33.564 1.00 0.00 H new ATOM 0 HB2 PHE A 5 23.210 21.302 30.726 1.00 0.00 H new ATOM 0 HB3 PHE A 5 24.895 21.533 31.151 1.00 0.00 H new ATOM 0 HD1 PHE A 5 26.269 19.709 31.910 1.00 0.00 H new ATOM 0 HD2 PHE A 5 22.035 19.141 31.353 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.574 17.249 32.074 1.00 0.00 H new ATOM 0 HE2 PHE A 5 22.338 16.687 31.583 1.00 0.00 H new ATOM 0 HZ PHE A 5 24.610 15.736 31.898 1.00 0.00 H new ATOM 86 N GLY A 6 22.706 24.052 33.402 1.00 0.00 N ATOM 87 CA GLY A 6 22.500 25.503 33.286 1.00 0.00 C ATOM 88 C GLY A 6 21.732 25.971 32.034 1.00 0.00 C ATOM 89 O GLY A 6 21.439 27.163 31.905 1.00 0.00 O ATOM 0 H GLY A 6 22.081 23.617 34.080 1.00 0.00 H new ATOM 0 HA2 GLY A 6 21.962 25.847 34.169 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.474 25.992 33.296 1.00 0.00 H new ATOM 93 N CYS A 7 21.371 25.052 31.134 1.00 0.00 N ATOM 94 CA CYS A 7 20.643 25.337 29.903 1.00 0.00 C ATOM 95 C CYS A 7 19.146 25.572 30.157 1.00 0.00 C ATOM 96 O CYS A 7 18.492 24.785 30.849 1.00 0.00 O ATOM 97 CB CYS A 7 20.801 24.166 28.925 1.00 0.00 C ATOM 98 SG CYS A 7 22.483 23.758 28.383 1.00 0.00 S ATOM 0 H CYS A 7 21.585 24.061 31.249 1.00 0.00 H new ATOM 0 HA CYS A 7 21.064 26.250 29.482 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.371 23.278 29.389 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.204 24.383 28.039 1.00 0.00 H new ATOM 103 N PHE A 8 18.584 26.613 29.539 1.00 0.00 N ATOM 104 CA PHE A 8 17.136 26.839 29.481 1.00 0.00 C ATOM 105 C PHE A 8 16.719 27.495 28.155 1.00 0.00 C ATOM 106 O PHE A 8 17.376 28.426 27.681 1.00 0.00 O ATOM 107 CB PHE A 8 16.681 27.662 30.691 1.00 0.00 C ATOM 108 CG PHE A 8 15.184 27.874 30.728 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.620 28.999 30.095 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.352 26.923 31.346 1.00 0.00 C ATOM 111 CE1 PHE A 8 13.222 29.152 30.062 1.00 0.00 C ATOM 112 CE2 PHE A 8 12.956 27.084 31.320 1.00 0.00 C ATOM 113 CZ PHE A 8 12.391 28.195 30.670 1.00 0.00 C ATOM 0 H PHE A 8 19.126 27.331 29.059 1.00 0.00 H new ATOM 0 HA PHE A 8 16.635 25.872 29.521 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.994 27.158 31.605 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.180 28.631 30.674 1.00 0.00 H new ATOM 0 HD1 PHE A 8 15.258 29.741 29.637 1.00 0.00 H new ATOM 0 HD2 PHE A 8 14.787 26.067 31.841 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.786 30.008 29.568 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.318 26.355 31.799 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.318 28.313 30.638 1.00 0.00 H new ATOM 123 N ALA A 9 15.626 27.006 27.549 1.00 0.00 N ATOM 124 CA ALA A 9 15.107 27.450 26.247 1.00 0.00 C ATOM 125 C ALA A 9 16.218 27.606 25.182 1.00 0.00 C ATOM 126 O ALA A 9 16.346 28.625 24.498 1.00 0.00 O ATOM 127 CB ALA A 9 14.195 28.668 26.441 1.00 0.00 C ATOM 0 H ALA A 9 15.061 26.266 27.966 1.00 0.00 H new ATOM 0 HA ALA A 9 14.479 26.668 25.820 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.813 28.994 25.474 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.361 28.398 27.089 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.763 29.478 26.898 1.00 0.00 H new ATOM 133 N ASN A 10 17.042 26.560 25.077 1.00 0.00 N ATOM 134 CA ASN A 10 18.125 26.393 24.108 1.00 0.00 C ATOM 135 C ASN A 10 19.276 27.426 24.226 1.00 0.00 C ATOM 136 O ASN A 10 19.969 27.690 23.239 1.00 0.00 O ATOM 137 CB ASN A 10 17.571 26.214 22.675 1.00 0.00 C ATOM 138 CG ASN A 10 16.339 25.379 22.468 1.00 0.00 C ATOM 139 OD1 ASN A 10 15.512 25.101 23.322 1.00 0.00 O ATOM 140 ND2 ASN A 10 16.137 25.017 21.240 1.00 0.00 N ATOM 0 H ASN A 10 16.965 25.760 25.705 1.00 0.00 H new ATOM 0 HA ASN A 10 18.625 25.461 24.372 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.366 27.207 22.275 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.366 25.783 22.066 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.291 24.503 20.992 1.00 0.00 H new ATOM 0 HD22 ASN A 10 16.824 25.246 20.521 1.00 0.00 H new ATOM 147 N VAL A 11 19.490 27.996 25.422 1.00 0.00 N ATOM 148 CA VAL A 11 20.550 28.980 25.740 1.00 0.00 C ATOM 149 C VAL A 11 21.213 28.660 27.091 1.00 0.00 C ATOM 150 O VAL A 11 20.544 28.214 28.025 1.00 0.00 O ATOM 151 CB VAL A 11 19.976 30.418 25.757 1.00 0.00 C ATOM 152 CG1 VAL A 11 21.054 31.483 26.024 1.00 0.00 C ATOM 153 CG2 VAL A 11 19.338 30.794 24.412 1.00 0.00 C ATOM 0 H VAL A 11 18.908 27.778 26.231 1.00 0.00 H new ATOM 0 HA VAL A 11 21.308 28.915 24.960 1.00 0.00 H new ATOM 0 HB VAL A 11 19.238 30.409 26.559 1.00 0.00 H new ATOM 0 HG11 VAL A 11 20.596 32.472 26.025 1.00 0.00 H new ATOM 0 HG12 VAL A 11 21.517 31.297 26.993 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.813 31.436 25.244 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.948 31.810 24.466 1.00 0.00 H new ATOM 0 HG22 VAL A 11 20.089 30.735 23.624 1.00 0.00 H new ATOM 0 HG23 VAL A 11 18.524 30.104 24.190 1.00 0.00 H new ATOM 163 N ASP A 12 22.517 28.926 27.227 1.00 0.00 N ATOM 164 CA ASP A 12 23.303 28.804 28.470 1.00 0.00 C ATOM 165 C ASP A 12 23.048 29.949 29.481 1.00 0.00 C ATOM 166 O ASP A 12 23.973 30.601 29.965 1.00 0.00 O ATOM 167 CB ASP A 12 24.796 28.561 28.142 1.00 0.00 C ATOM 168 CG ASP A 12 25.565 29.728 27.505 1.00 0.00 C ATOM 169 OD1 ASP A 12 25.325 30.026 26.309 1.00 0.00 O ATOM 170 OD2 ASP A 12 26.516 30.259 28.141 1.00 0.00 O1- ATOM 0 H ASP A 12 23.083 29.247 26.441 1.00 0.00 H new ATOM 0 HA ASP A 12 22.948 27.922 29.003 1.00 0.00 H new ATOM 0 HB2 ASP A 12 25.305 28.282 29.065 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.861 27.705 27.471 1.00 0.00 H new ATOM 175 N VAL A 13 21.779 30.259 29.777 1.00 0.00 N ATOM 176 CA VAL A 13 21.379 31.413 30.618 1.00 0.00 C ATOM 177 C VAL A 13 21.706 31.240 32.106 1.00 0.00 C ATOM 178 O VAL A 13 22.327 32.123 32.705 1.00 0.00 O ATOM 179 CB VAL A 13 19.881 31.777 30.472 1.00 0.00 C ATOM 180 CG1 VAL A 13 19.669 32.799 29.357 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.969 30.576 30.202 1.00 0.00 C ATOM 0 H VAL A 13 20.986 29.714 29.439 1.00 0.00 H new ATOM 0 HA VAL A 13 21.984 32.233 30.232 1.00 0.00 H new ATOM 0 HB VAL A 13 19.603 32.194 31.440 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.608 33.036 29.277 1.00 0.00 H new ATOM 0 HG12 VAL A 13 20.227 33.707 29.585 1.00 0.00 H new ATOM 0 HG13 VAL A 13 20.020 32.385 28.412 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.937 30.916 30.113 1.00 0.00 H new ATOM 0 HG22 VAL A 13 19.273 30.090 29.275 1.00 0.00 H new ATOM 0 HG23 VAL A 13 19.048 29.867 31.026 1.00 0.00 H new ATOM 191 N LYS A 14 21.298 30.119 32.716 1.00 0.00 N ATOM 192 CA LYS A 14 21.403 29.884 34.175 1.00 0.00 C ATOM 193 C LYS A 14 22.715 29.196 34.586 1.00 0.00 C ATOM 194 O LYS A 14 23.033 29.121 35.776 1.00 0.00 O ATOM 195 CB LYS A 14 20.166 29.119 34.692 1.00 0.00 C ATOM 196 CG LYS A 14 18.796 29.702 34.298 1.00 0.00 C ATOM 197 CD LYS A 14 18.554 31.177 34.662 1.00 0.00 C ATOM 198 CE LYS A 14 18.348 31.398 36.167 1.00 0.00 C ATOM 199 NZ LYS A 14 18.082 32.829 36.463 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.880 29.337 32.211 1.00 0.00 H new ATOM 0 HA LYS A 14 21.427 30.864 34.653 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.220 28.093 34.328 1.00 0.00 H new ATOM 0 HB3 LYS A 14 20.220 29.074 35.780 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.674 29.591 33.221 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.019 29.101 34.771 1.00 0.00 H new ATOM 0 HD2 LYS A 14 19.403 31.772 34.326 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.678 31.539 34.124 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.514 30.789 36.517 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.233 31.069 36.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 17.946 32.952 37.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 18.889 33.404 36.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.224 33.134 35.961 1.00 0.00 H new ATOM 213 N GLY A 15 23.490 28.732 33.610 1.00 0.00 N ATOM 214 CA GLY A 15 24.859 28.237 33.747 1.00 0.00 C ATOM 215 C GLY A 15 25.385 27.697 32.413 1.00 0.00 C ATOM 216 O GLY A 15 24.634 27.595 31.445 1.00 0.00 O ATOM 0 H GLY A 15 23.161 28.688 32.645 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.506 29.040 34.099 1.00 0.00 H new ATOM 0 HA3 GLY A 15 24.891 27.449 34.500 1.00 0.00 H new ATOM 220 N ASP A 16 26.668 27.348 32.365 1.00 0.00 N ATOM 221 CA ASP A 16 27.325 26.803 31.174 1.00 0.00 C ATOM 222 C ASP A 16 27.349 25.268 31.131 1.00 0.00 C ATOM 223 O ASP A 16 27.590 24.587 32.133 1.00 0.00 O ATOM 224 CB ASP A 16 28.753 27.353 31.032 1.00 0.00 C ATOM 225 CG ASP A 16 29.681 26.855 32.139 1.00 0.00 C ATOM 226 OD1 ASP A 16 29.409 27.165 33.323 1.00 0.00 O ATOM 227 OD2 ASP A 16 30.715 26.208 31.852 1.00 0.00 O1- ATOM 0 H ASP A 16 27.294 27.437 33.166 1.00 0.00 H new ATOM 0 HA ASP A 16 26.719 27.132 30.329 1.00 0.00 H new ATOM 0 HB2 ASP A 16 29.158 27.060 30.063 1.00 0.00 H new ATOM 0 HB3 ASP A 16 28.723 28.442 31.049 1.00 0.00 H new ATOM 232 N CYS A 17 27.217 24.733 29.920 1.00 0.00 N ATOM 233 CA CYS A 17 27.432 23.324 29.621 1.00 0.00 C ATOM 234 C CYS A 17 28.815 23.066 28.987 1.00 0.00 C ATOM 235 O CYS A 17 29.265 21.921 28.916 1.00 0.00 O ATOM 236 CB CYS A 17 26.278 22.851 28.748 1.00 0.00 C ATOM 237 SG CYS A 17 26.338 21.083 28.407 1.00 0.00 S ATOM 0 H CYS A 17 26.951 25.282 29.102 1.00 0.00 H new ATOM 0 HA CYS A 17 27.443 22.744 30.544 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.335 23.089 29.240 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.293 23.399 27.806 1.00 0.00 H new ATOM 242 N LYS A 18 29.547 24.119 28.586 1.00 0.00 N ATOM 243 CA LYS A 18 30.888 24.018 28.003 1.00 0.00 C ATOM 244 C LYS A 18 31.818 23.168 28.870 1.00 0.00 C ATOM 245 O LYS A 18 32.480 22.293 28.326 1.00 0.00 O ATOM 246 CB LYS A 18 31.426 25.436 27.718 1.00 0.00 C ATOM 247 CG LYS A 18 32.689 25.447 26.834 1.00 0.00 C ATOM 248 CD LYS A 18 34.021 25.338 27.592 1.00 0.00 C ATOM 249 CE LYS A 18 34.373 26.644 28.308 1.00 0.00 C ATOM 250 NZ LYS A 18 35.743 26.607 28.864 1.00 0.00 N1+ ATOM 0 H LYS A 18 29.214 25.080 28.661 1.00 0.00 H new ATOM 0 HA LYS A 18 30.837 23.490 27.051 1.00 0.00 H new ATOM 0 HB2 LYS A 18 30.646 26.021 27.231 1.00 0.00 H new ATOM 0 HB3 LYS A 18 31.650 25.928 28.664 1.00 0.00 H new ATOM 0 HG2 LYS A 18 32.624 24.621 26.126 1.00 0.00 H new ATOM 0 HG3 LYS A 18 32.696 26.368 26.250 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.960 24.529 28.320 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.817 25.080 26.894 1.00 0.00 H new ATOM 0 HE2 LYS A 18 34.285 27.477 27.611 1.00 0.00 H new ATOM 0 HE3 LYS A 18 33.658 26.824 29.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 35.948 27.508 29.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 35.819 25.827 29.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 36.426 26.460 28.094 1.00 0.00 H new ATOM 264 N ARG A 19 31.809 23.333 30.201 1.00 0.00 N ATOM 265 CA ARG A 19 32.595 22.508 31.145 1.00 0.00 C ATOM 266 C ARG A 19 32.329 20.999 31.044 1.00 0.00 C ATOM 267 O ARG A 19 33.284 20.225 31.028 1.00 0.00 O ATOM 268 CB ARG A 19 32.356 23.013 32.581 1.00 0.00 C ATOM 269 CG ARG A 19 33.461 23.984 33.011 1.00 0.00 C ATOM 270 CD ARG A 19 33.179 24.638 34.366 1.00 0.00 C ATOM 271 NE ARG A 19 32.320 25.825 34.220 1.00 0.00 N ATOM 272 CZ ARG A 19 32.476 26.989 34.820 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.394 27.250 35.698 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 31.665 27.963 34.585 1.00 0.00 N ATOM 0 H ARG A 19 31.250 24.051 30.663 1.00 0.00 H new ATOM 0 HA ARG A 19 33.642 22.627 30.867 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.387 23.509 32.640 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.323 22.167 33.267 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.410 23.449 33.061 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.572 24.760 32.254 1.00 0.00 H new ATOM 0 HD2 ARG A 19 32.697 23.917 35.027 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.120 24.923 34.837 1.00 0.00 H new ATOM 0 HE ARG A 19 31.522 25.738 33.590 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.061 26.527 35.969 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.449 28.178 36.118 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.894 27.837 33.930 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.795 28.859 35.054 1.00 0.00 H new ATOM 288 N HIS A 20 31.069 20.583 30.895 1.00 0.00 N ATOM 289 CA HIS A 20 30.690 19.167 30.739 1.00 0.00 C ATOM 290 C HIS A 20 31.316 18.563 29.479 1.00 0.00 C ATOM 291 O HIS A 20 31.930 17.497 29.543 1.00 0.00 O ATOM 292 CB HIS A 20 29.154 19.029 30.731 1.00 0.00 C ATOM 293 CG HIS A 20 28.651 17.757 30.090 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.953 16.463 30.512 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.919 17.683 28.941 1.00 0.00 C ATOM 296 CE1 HIS A 20 28.404 15.641 29.602 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.765 16.345 28.657 1.00 0.00 N ATOM 0 H HIS A 20 30.273 21.221 30.878 1.00 0.00 H new ATOM 0 HA HIS A 20 31.078 18.606 31.589 1.00 0.00 H new ATOM 0 HB2 HIS A 20 28.791 19.074 31.758 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.726 19.882 30.204 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.535 18.513 28.366 1.00 0.00 H new ATOM 0 HE1 HIS A 20 28.469 14.563 29.628 1.00 0.00 H new ATOM 0 HE2 HIS A 20 27.253 15.956 27.865 1.00 0.00 H new ATOM 305 N CYS A 21 31.225 19.271 28.350 1.00 0.00 N ATOM 306 CA CYS A 21 31.756 18.774 27.085 1.00 0.00 C ATOM 307 C CYS A 21 33.278 18.967 26.950 1.00 0.00 C ATOM 308 O CYS A 21 33.943 18.123 26.349 1.00 0.00 O ATOM 309 CB CYS A 21 30.940 19.393 25.953 1.00 0.00 C ATOM 310 SG CYS A 21 29.229 18.798 25.971 1.00 0.00 S ATOM 0 H CYS A 21 30.788 20.190 28.290 1.00 0.00 H new ATOM 0 HA CYS A 21 31.644 17.691 27.038 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.950 20.479 26.046 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.401 19.151 24.995 1.00 0.00 H new ATOM 315 N LYS A 22 33.875 19.992 27.577 1.00 0.00 N ATOM 316 CA LYS A 22 35.326 20.227 27.599 1.00 0.00 C ATOM 317 C LYS A 22 36.093 19.164 28.393 1.00 0.00 C ATOM 318 O LYS A 22 37.266 18.924 28.106 1.00 0.00 O ATOM 319 CB LYS A 22 35.581 21.638 28.156 1.00 0.00 C ATOM 320 CG LYS A 22 36.991 22.177 27.890 1.00 0.00 C ATOM 321 CD LYS A 22 37.234 22.307 26.381 1.00 0.00 C ATOM 322 CE LYS A 22 38.472 23.140 26.083 1.00 0.00 C ATOM 323 NZ LYS A 22 39.715 22.383 26.350 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.350 20.697 28.095 1.00 0.00 H new ATOM 0 HA LYS A 22 35.704 20.152 26.579 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.855 22.324 27.721 1.00 0.00 H new ATOM 0 HB3 LYS A 22 35.406 21.628 29.232 1.00 0.00 H new ATOM 0 HG2 LYS A 22 37.113 23.148 28.370 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.732 21.509 28.329 1.00 0.00 H new ATOM 0 HD2 LYS A 22 37.348 21.315 25.943 1.00 0.00 H new ATOM 0 HD3 LYS A 22 36.364 22.765 25.910 1.00 0.00 H new ATOM 0 HE2 LYS A 22 38.455 23.457 25.040 1.00 0.00 H new ATOM 0 HE3 LYS A 22 38.458 24.044 26.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 40.471 22.725 25.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 39.999 22.520 27.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 39.550 21.371 26.174 1.00 0.00 H new ATOM 337 N ALA A 23 35.442 18.463 29.325 1.00 0.00 N ATOM 338 CA ALA A 23 35.999 17.272 29.974 1.00 0.00 C ATOM 339 C ALA A 23 36.249 16.120 28.972 1.00 0.00 C ATOM 340 O ALA A 23 37.162 15.312 29.156 1.00 0.00 O ATOM 341 CB ALA A 23 35.022 16.845 31.070 1.00 0.00 C ATOM 0 H ALA A 23 34.508 18.707 29.653 1.00 0.00 H new ATOM 0 HA ALA A 23 36.974 17.513 30.399 1.00 0.00 H new ATOM 0 HB1 ALA A 23 35.406 15.959 31.575 1.00 0.00 H new ATOM 0 HB2 ALA A 23 34.909 17.654 31.792 1.00 0.00 H new ATOM 0 HB3 ALA A 23 34.053 16.618 30.625 1.00 0.00 H new ATOM 347 N GLU A 24 35.483 16.079 27.878 1.00 0.00 N ATOM 348 CA GLU A 24 35.647 15.189 26.714 1.00 0.00 C ATOM 349 C GLU A 24 36.300 15.919 25.513 1.00 0.00 C ATOM 350 O GLU A 24 36.385 15.375 24.410 1.00 0.00 O ATOM 351 CB GLU A 24 34.270 14.611 26.335 1.00 0.00 C ATOM 352 CG GLU A 24 33.564 13.856 27.475 1.00 0.00 C ATOM 353 CD GLU A 24 34.271 12.548 27.848 1.00 0.00 C ATOM 354 OE1 GLU A 24 34.468 11.693 26.952 1.00 0.00 O ATOM 355 OE2 GLU A 24 34.605 12.357 29.045 1.00 0.00 O1- ATOM 0 H GLU A 24 34.682 16.702 27.770 1.00 0.00 H new ATOM 0 HA GLU A 24 36.324 14.378 26.982 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.627 15.425 26.001 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.393 13.935 25.489 1.00 0.00 H new ATOM 0 HG2 GLU A 24 33.513 14.499 28.353 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.538 13.638 27.179 1.00 0.00 H new ATOM 362 N ASP A 25 36.762 17.156 25.730 1.00 0.00 N ATOM 363 CA ASP A 25 37.341 18.110 24.774 1.00 0.00 C ATOM 364 C ASP A 25 36.470 18.435 23.534 1.00 0.00 C ATOM 365 O ASP A 25 36.984 18.693 22.437 1.00 0.00 O ATOM 366 CB ASP A 25 38.811 17.757 24.493 1.00 0.00 C ATOM 367 CG ASP A 25 39.681 18.996 24.275 1.00 0.00 C ATOM 368 OD1 ASP A 25 39.744 19.856 25.184 1.00 0.00 O ATOM 369 OD2 ASP A 25 40.364 19.085 23.224 1.00 0.00 O1- ATOM 0 H ASP A 25 36.738 17.553 26.669 1.00 0.00 H new ATOM 0 HA ASP A 25 37.341 19.086 25.259 1.00 0.00 H new ATOM 0 HB2 ASP A 25 39.209 17.181 25.328 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.866 17.119 23.611 1.00 0.00 H new ATOM 374 N LYS A 26 35.141 18.441 23.732 1.00 0.00 N ATOM 375 CA LYS A 26 34.089 18.826 22.771 1.00 0.00 C ATOM 376 C LYS A 26 33.397 20.145 23.131 1.00 0.00 C ATOM 377 O LYS A 26 33.446 20.609 24.268 1.00 0.00 O ATOM 378 CB LYS A 26 33.017 17.727 22.688 1.00 0.00 C ATOM 379 CG LYS A 26 33.498 16.438 22.007 1.00 0.00 C ATOM 380 CD LYS A 26 32.425 15.921 21.043 1.00 0.00 C ATOM 381 CE LYS A 26 32.880 14.641 20.344 1.00 0.00 C ATOM 382 NZ LYS A 26 31.843 14.142 19.406 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.744 18.158 24.628 1.00 0.00 H new ATOM 0 HA LYS A 26 34.591 18.958 21.813 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.677 17.489 23.696 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.156 18.114 22.144 1.00 0.00 H new ATOM 0 HG2 LYS A 26 34.424 16.628 21.465 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.718 15.680 22.759 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.502 15.731 21.590 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.202 16.685 20.299 1.00 0.00 H new ATOM 0 HE2 LYS A 26 33.805 14.830 19.800 1.00 0.00 H new ATOM 0 HE3 LYS A 26 33.099 13.875 21.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 32.301 13.745 18.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 31.279 13.403 19.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 31.221 14.927 19.126 1.00 0.00 H new ATOM 396 N GLU A 27 32.703 20.718 22.153 1.00 0.00 N ATOM 397 CA GLU A 27 31.769 21.825 22.322 1.00 0.00 C ATOM 398 C GLU A 27 30.526 21.326 23.070 1.00 0.00 C ATOM 399 O GLU A 27 30.077 20.202 22.847 1.00 0.00 O ATOM 400 CB GLU A 27 31.323 22.355 20.947 1.00 0.00 C ATOM 401 CG GLU A 27 32.424 23.072 20.152 1.00 0.00 C ATOM 402 CD GLU A 27 32.711 24.499 20.635 1.00 0.00 C ATOM 403 OE1 GLU A 27 32.336 24.883 21.773 1.00 0.00 O ATOM 404 OE2 GLU A 27 33.340 25.278 19.877 1.00 0.00 O1- ATOM 0 H GLU A 27 32.779 20.412 21.183 1.00 0.00 H new ATOM 0 HA GLU A 27 32.262 22.620 22.882 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.949 21.520 20.354 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.489 23.043 21.090 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.342 22.487 20.213 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.136 23.106 19.101 1.00 0.00 H new ATOM 411 N GLY A 28 29.949 22.161 23.928 1.00 0.00 N ATOM 412 CA GLY A 28 28.634 21.924 24.545 1.00 0.00 C ATOM 413 C GLY A 28 27.498 22.618 23.783 1.00 0.00 C ATOM 414 O GLY A 28 27.726 23.650 23.143 1.00 0.00 O ATOM 0 H GLY A 28 30.382 23.036 24.223 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.441 20.852 24.582 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.649 22.281 25.575 1.00 0.00 H new ATOM 418 N ILE A 29 26.274 22.083 23.829 1.00 0.00 N ATOM 419 CA ILE A 29 25.114 22.632 23.124 1.00 0.00 C ATOM 420 C ILE A 29 23.852 22.517 23.983 1.00 0.00 C ATOM 421 O ILE A 29 23.378 21.424 24.301 1.00 0.00 O ATOM 422 CB ILE A 29 24.986 22.005 21.715 1.00 0.00 C ATOM 423 CG1 ILE A 29 23.841 22.608 20.886 1.00 0.00 C ATOM 424 CG2 ILE A 29 24.989 20.473 21.658 1.00 0.00 C ATOM 425 CD1 ILE A 29 22.453 22.011 21.101 1.00 0.00 C ATOM 0 H ILE A 29 26.059 21.243 24.366 1.00 0.00 H new ATOM 0 HA ILE A 29 25.257 23.700 22.959 1.00 0.00 H new ATOM 0 HB ILE A 29 25.924 22.292 21.240 1.00 0.00 H new ATOM 0 HG12 ILE A 29 23.790 23.675 21.102 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.095 22.508 19.831 1.00 0.00 H new ATOM 0 HG21 ILE A 29 24.894 20.147 20.622 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.923 20.095 22.073 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.152 20.086 22.238 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.734 22.521 20.460 1.00 0.00 H new ATOM 0 HD12 ILE A 29 22.471 20.950 20.853 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.161 22.135 22.144 1.00 0.00 H new ATOM 437 N CYS A 30 23.273 23.671 24.315 1.00 0.00 N ATOM 438 CA CYS A 30 21.975 23.756 24.975 1.00 0.00 C ATOM 439 C CYS A 30 20.864 23.629 23.926 1.00 0.00 C ATOM 440 O CYS A 30 20.643 24.540 23.125 1.00 0.00 O ATOM 441 CB CYS A 30 21.864 25.080 25.747 1.00 0.00 C ATOM 442 SG CYS A 30 22.986 25.294 27.153 1.00 0.00 S ATOM 0 H CYS A 30 23.698 24.580 24.131 1.00 0.00 H new ATOM 0 HA CYS A 30 21.870 22.942 25.692 1.00 0.00 H new ATOM 0 HB2 CYS A 30 22.035 25.898 25.047 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.841 25.179 26.109 1.00 0.00 H new ATOM 447 N HIS A 31 20.155 22.498 23.909 1.00 0.00 N ATOM 448 CA HIS A 31 19.002 22.274 23.007 1.00 0.00 C ATOM 449 C HIS A 31 17.625 22.354 23.687 1.00 0.00 C ATOM 450 O HIS A 31 16.609 22.049 23.068 1.00 0.00 O ATOM 451 CB HIS A 31 19.194 20.968 22.232 1.00 0.00 C ATOM 452 CG HIS A 31 19.410 19.801 23.147 1.00 0.00 C ATOM 453 ND1 HIS A 31 18.408 19.124 23.846 1.00 0.00 N ATOM 454 CD2 HIS A 31 20.628 19.295 23.484 1.00 0.00 C ATOM 455 CE1 HIS A 31 19.043 18.197 24.580 1.00 0.00 C ATOM 456 NE2 HIS A 31 20.370 18.276 24.382 1.00 0.00 N ATOM 0 H HIS A 31 20.357 21.705 24.518 1.00 0.00 H new ATOM 0 HA HIS A 31 18.991 23.109 22.307 1.00 0.00 H new ATOM 0 HB2 HIS A 31 18.319 20.784 21.609 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.048 21.066 21.561 1.00 0.00 H new ATOM 0 HD1 HIS A 31 17.404 19.298 23.807 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.593 19.621 23.125 1.00 0.00 H new ATOM 0 HE1 HIS A 31 18.557 17.489 25.236 1.00 0.00 H new ATOM 464 N GLY A 32 17.577 22.780 24.948 1.00 0.00 N ATOM 465 CA GLY A 32 16.339 22.921 25.713 1.00 0.00 C ATOM 466 C GLY A 32 16.609 23.209 27.184 1.00 0.00 C ATOM 467 O GLY A 32 17.473 24.022 27.513 1.00 0.00 O ATOM 0 H GLY A 32 18.410 23.041 25.475 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.740 23.727 25.289 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.751 22.007 25.624 1.00 0.00 H new ATOM 471 N THR A 33 15.889 22.500 28.054 1.00 0.00 N ATOM 472 CA THR A 33 16.110 22.405 29.510 1.00 0.00 C ATOM 473 C THR A 33 17.200 21.381 29.869 1.00 0.00 C ATOM 474 O THR A 33 17.300 20.945 31.018 1.00 0.00 O ATOM 475 CB THR A 33 14.793 22.050 30.220 1.00 0.00 C ATOM 476 OG1 THR A 33 14.261 20.872 29.649 1.00 0.00 O ATOM 477 CG2 THR A 33 13.741 23.145 30.053 1.00 0.00 C ATOM 0 H THR A 33 15.090 21.943 27.752 1.00 0.00 H new ATOM 0 HA THR A 33 16.458 23.380 29.851 1.00 0.00 H new ATOM 0 HB THR A 33 15.020 21.926 31.279 1.00 0.00 H new ATOM 0 HG1 THR A 33 13.422 20.640 30.099 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.827 22.853 30.570 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.116 24.077 30.476 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.529 23.287 28.993 1.00 0.00 H new ATOM 485 N LYS A 34 17.977 20.951 28.863 1.00 0.00 N ATOM 486 CA LYS A 34 18.990 19.884 28.867 1.00 0.00 C ATOM 487 C LYS A 34 20.095 20.225 27.855 1.00 0.00 C ATOM 488 O LYS A 34 19.951 21.159 27.058 1.00 0.00 O ATOM 489 CB LYS A 34 18.326 18.532 28.505 1.00 0.00 C ATOM 490 CG LYS A 34 17.254 18.011 29.480 1.00 0.00 C ATOM 491 CD LYS A 34 17.738 17.712 30.909 1.00 0.00 C ATOM 492 CE LYS A 34 18.579 16.433 31.011 1.00 0.00 C ATOM 493 NZ LYS A 34 18.738 16.011 32.424 1.00 0.00 N1+ ATOM 0 H LYS A 34 17.906 21.381 27.941 1.00 0.00 H new ATOM 0 HA LYS A 34 19.432 19.801 29.860 1.00 0.00 H new ATOM 0 HB2 LYS A 34 17.872 18.628 27.518 1.00 0.00 H new ATOM 0 HB3 LYS A 34 19.109 17.778 28.424 1.00 0.00 H new ATOM 0 HG2 LYS A 34 16.451 18.747 29.535 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.824 17.100 29.064 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.327 18.555 31.269 1.00 0.00 H new ATOM 0 HD3 LYS A 34 16.873 17.623 31.567 1.00 0.00 H new ATOM 0 HE2 LYS A 34 18.104 15.635 30.441 1.00 0.00 H new ATOM 0 HE3 LYS A 34 19.560 16.602 30.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 19.536 15.349 32.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 18.922 16.845 33.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 17.867 15.543 32.746 1.00 0.00 H new ATOM 507 N CYS A 35 21.187 19.462 27.876 1.00 0.00 N ATOM 508 CA CYS A 35 22.376 19.672 27.045 1.00 0.00 C ATOM 509 C CYS A 35 22.819 18.404 26.283 1.00 0.00 C ATOM 510 O CYS A 35 22.244 17.324 26.432 1.00 0.00 O ATOM 511 CB CYS A 35 23.489 20.224 27.942 1.00 0.00 C ATOM 512 SG CYS A 35 24.896 20.894 27.028 1.00 0.00 S ATOM 0 H CYS A 35 21.273 18.653 28.492 1.00 0.00 H new ATOM 0 HA CYS A 35 22.136 20.391 26.261 1.00 0.00 H new ATOM 0 HB2 CYS A 35 23.076 21.006 28.579 1.00 0.00 H new ATOM 0 HB3 CYS A 35 23.840 19.429 28.600 1.00 0.00 H new ATOM 517 N LYS A 36 23.814 18.557 25.409 1.00 0.00 N ATOM 518 CA LYS A 36 24.476 17.574 24.556 1.00 0.00 C ATOM 519 C LYS A 36 25.875 18.116 24.239 1.00 0.00 C ATOM 520 O LYS A 36 26.143 19.299 24.448 1.00 0.00 O ATOM 521 CB LYS A 36 23.662 17.473 23.257 1.00 0.00 C ATOM 522 CG LYS A 36 22.853 16.184 23.092 1.00 0.00 C ATOM 523 CD LYS A 36 22.136 16.135 21.733 1.00 0.00 C ATOM 524 CE LYS A 36 23.138 16.057 20.572 1.00 0.00 C ATOM 525 NZ LYS A 36 22.493 16.194 19.249 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.221 19.481 25.267 1.00 0.00 H new ATOM 0 HA LYS A 36 24.548 16.596 25.032 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.978 18.321 23.209 1.00 0.00 H new ATOM 0 HB3 LYS A 36 24.344 17.565 22.412 1.00 0.00 H new ATOM 0 HG2 LYS A 36 23.516 15.324 23.185 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.119 16.110 23.894 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.472 15.271 21.701 1.00 0.00 H new ATOM 0 HD3 LYS A 36 21.512 17.021 21.617 1.00 0.00 H new ATOM 0 HE2 LYS A 36 23.885 16.842 20.690 1.00 0.00 H new ATOM 0 HE3 LYS A 36 23.666 15.104 20.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 23.215 16.134 18.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 21.798 15.431 19.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 22.011 17.114 19.191 1.00 0.00 H new ATOM 539 N CYS A 37 26.727 17.285 23.657 1.00 0.00 N ATOM 540 CA CYS A 37 27.998 17.702 23.068 1.00 0.00 C ATOM 541 C CYS A 37 27.946 17.741 21.528 1.00 0.00 C ATOM 542 O CYS A 37 27.215 16.982 20.883 1.00 0.00 O ATOM 543 CB CYS A 37 29.156 16.853 23.607 1.00 0.00 C ATOM 544 SG CYS A 37 29.310 16.832 25.418 1.00 0.00 S ATOM 0 H CYS A 37 26.554 16.283 23.578 1.00 0.00 H new ATOM 0 HA CYS A 37 28.185 18.730 23.377 1.00 0.00 H new ATOM 0 HB2 CYS A 37 29.031 15.829 23.256 1.00 0.00 H new ATOM 0 HB3 CYS A 37 30.088 17.224 23.182 1.00 0.00 H new ATOM 549 N GLY A 38 28.723 18.656 20.952 1.00 0.00 N ATOM 550 CA GLY A 38 28.837 18.939 19.522 1.00 0.00 C ATOM 551 C GLY A 38 30.047 18.257 18.883 1.00 0.00 C ATOM 552 O GLY A 38 30.162 17.027 18.890 1.00 0.00 O ATOM 0 H GLY A 38 29.329 19.259 21.508 1.00 0.00 H new ATOM 0 HA2 GLY A 38 27.929 18.609 19.016 1.00 0.00 H new ATOM 0 HA3 GLY A 38 28.911 20.016 19.373 1.00 0.00 H new ATOM 556 N VAL A 39 30.944 19.067 18.322 1.00 0.00 N ATOM 557 CA VAL A 39 32.232 18.672 17.735 1.00 0.00 C ATOM 558 C VAL A 39 33.422 18.935 18.677 1.00 0.00 C ATOM 559 O VAL A 39 33.308 19.742 19.599 1.00 0.00 O ATOM 560 CB VAL A 39 32.453 19.371 16.375 1.00 0.00 C ATOM 561 CG1 VAL A 39 31.456 18.852 15.336 1.00 0.00 C ATOM 562 CG2 VAL A 39 32.360 20.900 16.450 1.00 0.00 C ATOM 0 H VAL A 39 30.787 20.073 18.259 1.00 0.00 H new ATOM 0 HA VAL A 39 32.185 17.595 17.577 1.00 0.00 H new ATOM 0 HB VAL A 39 33.472 19.126 16.077 1.00 0.00 H new ATOM 0 HG11 VAL A 39 31.627 19.356 14.385 1.00 0.00 H new ATOM 0 HG12 VAL A 39 31.591 17.778 15.207 1.00 0.00 H new ATOM 0 HG13 VAL A 39 30.440 19.052 15.675 1.00 0.00 H new ATOM 0 HG21 VAL A 39 32.525 21.324 15.459 1.00 0.00 H new ATOM 0 HG22 VAL A 39 31.371 21.187 16.807 1.00 0.00 H new ATOM 0 HG23 VAL A 39 33.117 21.277 17.137 1.00 0.00 H new ATOM 572 N PRO A 40 34.568 18.260 18.478 1.00 0.00 N ATOM 573 CA PRO A 40 35.847 18.566 19.125 1.00 0.00 C ATOM 574 C PRO A 40 36.258 20.049 19.027 1.00 0.00 C ATOM 575 O PRO A 40 36.111 20.675 17.973 1.00 0.00 O ATOM 576 CB PRO A 40 36.865 17.680 18.399 1.00 0.00 C ATOM 577 CG PRO A 40 36.048 16.477 17.947 1.00 0.00 C ATOM 578 CD PRO A 40 34.686 17.087 17.631 1.00 0.00 C ATOM 0 HA PRO A 40 35.783 18.375 20.196 1.00 0.00 H new ATOM 0 HB2 PRO A 40 37.314 18.199 17.552 1.00 0.00 H new ATOM 0 HB3 PRO A 40 37.680 17.384 19.060 1.00 0.00 H new ATOM 0 HG2 PRO A 40 36.487 15.996 17.073 1.00 0.00 H new ATOM 0 HG3 PRO A 40 35.980 15.719 18.727 1.00 0.00 H new ATOM 0 HD2 PRO A 40 34.614 17.357 16.578 1.00 0.00 H new ATOM 0 HD3 PRO A 40 33.884 16.377 17.833 1.00 0.00 H new ATOM 586 N ILE A 41 36.826 20.614 20.102 1.00 0.00 N ATOM 587 CA ILE A 41 37.220 22.033 20.145 1.00 0.00 C ATOM 588 C ILE A 41 38.588 22.299 19.486 1.00 0.00 C ATOM 589 O ILE A 41 38.844 23.401 19.005 1.00 0.00 O ATOM 590 CB ILE A 41 37.132 22.583 21.587 1.00 0.00 C ATOM 591 CG1 ILE A 41 38.242 22.093 22.533 1.00 0.00 C ATOM 592 CG2 ILE A 41 35.792 22.267 22.260 1.00 0.00 C ATOM 593 CD1 ILE A 41 39.351 23.135 22.637 1.00 0.00 C ATOM 0 H ILE A 41 37.025 20.105 20.963 1.00 0.00 H new ATOM 0 HA ILE A 41 36.503 22.587 19.539 1.00 0.00 H new ATOM 0 HB ILE A 41 37.249 23.657 21.439 1.00 0.00 H new ATOM 0 HG12 ILE A 41 37.826 21.896 23.521 1.00 0.00 H new ATOM 0 HG13 ILE A 41 38.652 21.152 22.166 1.00 0.00 H new ATOM 0 HG21 ILE A 41 35.786 22.677 23.270 1.00 0.00 H new ATOM 0 HG22 ILE A 41 34.981 22.712 21.683 1.00 0.00 H new ATOM 0 HG23 ILE A 41 35.654 21.187 22.306 1.00 0.00 H new ATOM 0 HD11 ILE A 41 40.128 22.773 23.310 1.00 0.00 H new ATOM 0 HD12 ILE A 41 39.779 23.311 21.650 1.00 0.00 H new ATOM 0 HD13 ILE A 41 38.940 24.067 23.026 1.00 0.00 H new ATOM 605 N SER A 42 39.452 21.278 19.456 1.00 0.00 N ATOM 606 CA SER A 42 40.709 21.162 18.713 1.00 0.00 C ATOM 607 C SER A 42 41.654 22.382 18.702 1.00 0.00 C ATOM 608 O SER A 42 42.250 22.694 17.667 1.00 0.00 O ATOM 609 CB SER A 42 40.392 20.674 17.296 1.00 0.00 C ATOM 610 OG SER A 42 39.504 19.565 17.266 1.00 0.00 O ATOM 0 H SER A 42 39.271 20.436 20.002 1.00 0.00 H new ATOM 0 HA SER A 42 41.303 20.438 19.271 1.00 0.00 H new ATOM 0 HB2 SER A 42 39.956 21.495 16.726 1.00 0.00 H new ATOM 0 HB3 SER A 42 41.322 20.399 16.798 1.00 0.00 H new ATOM 0 HG SER A 42 39.340 19.302 16.336 1.00 0.00 H new ATOM 616 N TYR A 43 41.812 23.068 19.839 1.00 0.00 N ATOM 617 CA TYR A 43 42.706 24.240 19.981 1.00 0.00 C ATOM 618 C TYR A 43 43.365 24.416 21.368 1.00 0.00 C ATOM 619 O TYR A 43 44.484 24.937 21.453 1.00 0.00 O ATOM 620 CB TYR A 43 41.975 25.520 19.521 1.00 0.00 C ATOM 621 CG TYR A 43 41.351 26.360 20.618 1.00 0.00 C ATOM 622 CD1 TYR A 43 40.004 26.185 20.987 1.00 0.00 C ATOM 623 CD2 TYR A 43 42.141 27.319 21.278 1.00 0.00 C ATOM 624 CE1 TYR A 43 39.454 26.957 22.029 1.00 0.00 C ATOM 625 CE2 TYR A 43 41.599 28.084 22.322 1.00 0.00 C ATOM 626 CZ TYR A 43 40.252 27.910 22.702 1.00 0.00 C ATOM 627 OH TYR A 43 39.736 28.673 23.701 1.00 0.00 O ATOM 0 H TYR A 43 41.321 22.829 20.700 1.00 0.00 H new ATOM 0 HA TYR A 43 43.554 24.043 19.325 1.00 0.00 H new ATOM 0 HB2 TYR A 43 42.683 26.142 18.973 1.00 0.00 H new ATOM 0 HB3 TYR A 43 41.191 25.235 18.819 1.00 0.00 H new ATOM 0 HD1 TYR A 43 39.392 25.459 20.472 1.00 0.00 H new ATOM 0 HD2 TYR A 43 43.168 27.467 20.980 1.00 0.00 H new ATOM 0 HE1 TYR A 43 38.421 26.821 22.314 1.00 0.00 H new ATOM 0 HE2 TYR A 43 42.215 28.808 22.836 1.00 0.00 H new ATOM 0 HH TYR A 43 40.431 29.271 24.048 1.00 0.00 H new ATOM 637 N LEU A 44 42.709 23.966 22.447 1.00 0.00 N ATOM 638 CA LEU A 44 43.161 24.027 23.849 1.00 0.00 C ATOM 639 C LEU A 44 43.071 22.655 24.517 1.00 0.00 C ATOM 640 O LEU A 44 44.105 21.971 24.631 1.00 0.00 O ATOM 641 CB LEU A 44 42.365 25.136 24.573 1.00 0.00 C ATOM 642 CG LEU A 44 42.520 25.165 26.105 1.00 0.00 C ATOM 643 CD1 LEU A 44 43.978 25.198 26.554 1.00 0.00 C ATOM 644 CD2 LEU A 44 41.813 26.402 26.646 1.00 0.00 C ATOM 645 OXT LEU A 44 41.951 22.188 24.796 1.00 0.00 O1- ATOM 0 H LEU A 44 41.794 23.523 22.362 1.00 0.00 H new ATOM 0 HA LEU A 44 44.217 24.292 23.903 1.00 0.00 H new ATOM 0 HB2 LEU A 44 42.675 26.102 24.175 1.00 0.00 H new ATOM 0 HB3 LEU A 44 41.308 25.017 24.334 1.00 0.00 H new ATOM 0 HG LEU A 44 42.079 24.247 26.494 1.00 0.00 H new ATOM 0 HD11 LEU A 44 44.023 25.218 27.643 1.00 0.00 H new ATOM 0 HD12 LEU A 44 44.492 24.311 26.185 1.00 0.00 H new ATOM 0 HD13 LEU A 44 44.462 26.090 26.155 1.00 0.00 H new ATOM 0 HD21 LEU A 44 41.915 26.434 27.731 1.00 0.00 H new ATOM 0 HD22 LEU A 44 42.261 27.296 26.212 1.00 0.00 H new ATOM 0 HD23 LEU A 44 40.756 26.362 26.382 1.00 0.00 H new TER 657 LEU A 44