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+ 136:sc= 0.0181 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0125 K(o=-0.012,f=-4.5!) USER MOD Single : A 4 GLN : amide:sc= 0.888 K(o=0.89,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.901 K(o=0.9,f=-4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -134:sc= 1.15 (180deg=-0.139) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -155:sc= 1.41 (180deg=0.17) USER MOD Single : A 31 HIS : no HE2:sc= -0.395 X(o=-0.39,f=-0.35) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 1.21 (180deg=1.19) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 85:sc= 1.21 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 26.072 22.647 38.757 1.00 0.00 N ATOM 2 CA ALA A 1 24.874 22.307 37.967 1.00 0.00 C ATOM 3 C ALA A 1 25.118 21.025 37.184 1.00 0.00 C ATOM 4 O ALA A 1 26.189 20.859 36.598 1.00 0.00 O ATOM 5 CB ALA A 1 24.504 23.452 37.022 1.00 0.00 C ATOM 0 H1 ALA A 1 26.268 23.665 38.670 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.908 22.410 39.756 1.00 0.00 H new ATOM 0 H3 ALA A 1 26.887 22.106 38.402 1.00 0.00 H new ATOM 0 HA ALA A 1 24.038 22.151 38.649 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.618 23.179 36.449 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.298 24.351 37.603 1.00 0.00 H new ATOM 0 HB3 ALA A 1 25.332 23.643 36.340 1.00 0.00 H new ATOM 13 N LYS A 2 24.128 20.125 37.133 1.00 0.00 N ATOM 14 CA LYS A 2 24.245 18.814 36.462 1.00 0.00 C ATOM 15 C LYS A 2 22.954 18.302 35.820 1.00 0.00 C ATOM 16 O LYS A 2 23.034 17.568 34.837 1.00 0.00 O ATOM 17 CB LYS A 2 24.793 17.770 37.456 1.00 0.00 C ATOM 18 CG LYS A 2 23.887 17.519 38.674 1.00 0.00 C ATOM 19 CD LYS A 2 24.407 16.411 39.597 1.00 0.00 C ATOM 20 CE LYS A 2 25.693 16.801 40.342 1.00 0.00 C ATOM 21 NZ LYS A 2 25.973 15.841 41.436 1.00 0.00 N1+ ATOM 0 H LYS A 2 23.214 20.283 37.558 1.00 0.00 H new ATOM 0 HA LYS A 2 24.937 18.965 35.634 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.943 16.828 36.929 1.00 0.00 H new ATOM 0 HB3 LYS A 2 25.771 18.098 37.807 1.00 0.00 H new ATOM 0 HG2 LYS A 2 23.792 18.443 39.244 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.888 17.255 38.327 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.635 16.160 40.324 1.00 0.00 H new ATOM 0 HD3 LYS A 2 24.594 15.513 39.008 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.531 16.822 39.646 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.593 17.807 40.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.845 16.120 41.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 25.180 15.841 42.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.090 14.887 41.039 1.00 0.00 H new ATOM 35 N ASN A 3 21.780 18.682 36.332 1.00 0.00 N ATOM 36 CA ASN A 3 20.504 18.171 35.825 1.00 0.00 C ATOM 37 C ASN A 3 19.992 18.889 34.571 1.00 0.00 C ATOM 38 O ASN A 3 19.512 18.230 33.652 1.00 0.00 O ATOM 39 CB ASN A 3 19.470 18.098 36.951 1.00 0.00 C ATOM 40 CG ASN A 3 19.145 19.361 37.729 1.00 0.00 C ATOM 41 OD1 ASN A 3 19.323 20.490 37.291 1.00 0.00 O ATOM 42 ND2 ASN A 3 18.632 19.173 38.919 1.00 0.00 N ATOM 0 H ASN A 3 21.687 19.345 37.101 1.00 0.00 H new ATOM 0 HA ASN A 3 20.687 17.155 35.477 1.00 0.00 H new ATOM 0 HB2 ASN A 3 18.540 17.727 36.521 1.00 0.00 H new ATOM 0 HB3 ASN A 3 19.812 17.349 37.665 1.00 0.00 H new ATOM 0 HD21 ASN A 3 18.374 19.974 39.496 1.00 0.00 H new ATOM 0 HD22 ASN A 3 18.490 18.226 39.269 1.00 0.00 H new ATOM 49 N GLN A 4 20.160 20.206 34.504 1.00 0.00 N ATOM 50 CA GLN A 4 19.935 21.018 33.302 1.00 0.00 C ATOM 51 C GLN A 4 21.211 21.716 32.811 1.00 0.00 C ATOM 52 O GLN A 4 21.168 22.437 31.821 1.00 0.00 O ATOM 53 CB GLN A 4 18.748 21.980 33.498 1.00 0.00 C ATOM 54 CG GLN A 4 19.040 23.128 34.472 1.00 0.00 C ATOM 55 CD GLN A 4 17.832 24.025 34.695 1.00 0.00 C ATOM 56 OE1 GLN A 4 17.143 23.924 35.703 1.00 0.00 O ATOM 57 NE2 GLN A 4 17.519 24.910 33.777 1.00 0.00 N ATOM 0 H GLN A 4 20.465 20.759 35.305 1.00 0.00 H new ATOM 0 HA GLN A 4 19.659 20.340 32.495 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.467 22.398 32.531 1.00 0.00 H new ATOM 0 HB3 GLN A 4 17.890 21.415 33.863 1.00 0.00 H new ATOM 0 HG2 GLN A 4 19.364 22.716 35.428 1.00 0.00 H new ATOM 0 HG3 GLN A 4 19.866 23.726 34.087 1.00 0.00 H new ATOM 0 HE21 GLN A 4 18.090 24.997 32.937 1.00 0.00 H new ATOM 0 HE22 GLN A 4 16.705 25.511 33.904 1.00 0.00 H new ATOM 66 N PHE A 5 22.349 21.506 33.487 1.00 0.00 N ATOM 67 CA PHE A 5 23.665 22.098 33.193 1.00 0.00 C ATOM 68 C PHE A 5 23.716 23.642 33.260 1.00 0.00 C ATOM 69 O PHE A 5 24.727 24.238 32.891 1.00 0.00 O ATOM 70 CB PHE A 5 24.165 21.588 31.832 1.00 0.00 C ATOM 71 CG PHE A 5 24.103 20.092 31.614 1.00 0.00 C ATOM 72 CD1 PHE A 5 25.157 19.265 32.039 1.00 0.00 C ATOM 73 CD2 PHE A 5 22.991 19.527 30.956 1.00 0.00 C ATOM 74 CE1 PHE A 5 25.088 17.881 31.823 1.00 0.00 C ATOM 75 CE2 PHE A 5 22.925 18.137 30.745 1.00 0.00 C ATOM 76 CZ PHE A 5 23.976 17.316 31.183 1.00 0.00 C ATOM 0 H PHE A 5 22.380 20.886 34.297 1.00 0.00 H new ATOM 0 HA PHE A 5 24.330 21.769 33.991 1.00 0.00 H new ATOM 0 HB2 PHE A 5 23.581 22.072 31.049 1.00 0.00 H new ATOM 0 HB3 PHE A 5 25.198 21.910 31.704 1.00 0.00 H new ATOM 0 HD1 PHE A 5 26.018 19.694 32.531 1.00 0.00 H new ATOM 0 HD2 PHE A 5 22.188 20.163 30.613 1.00 0.00 H new ATOM 0 HE1 PHE A 5 25.897 17.246 32.152 1.00 0.00 H new ATOM 0 HE2 PHE A 5 22.069 17.704 30.248 1.00 0.00 H new ATOM 0 HZ PHE A 5 23.928 16.248 31.027 1.00 0.00 H new ATOM 86 N GLY A 6 22.640 24.281 33.727 1.00 0.00 N ATOM 87 CA GLY A 6 22.419 25.733 33.628 1.00 0.00 C ATOM 88 C GLY A 6 21.722 26.193 32.330 1.00 0.00 C ATOM 89 O GLY A 6 21.376 27.370 32.198 1.00 0.00 O ATOM 0 H GLY A 6 21.877 23.794 34.197 1.00 0.00 H new ATOM 0 HA2 GLY A 6 21.819 26.054 34.480 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.381 26.239 33.707 1.00 0.00 H new ATOM 93 N CYS A 7 21.445 25.273 31.402 1.00 0.00 N ATOM 94 CA CYS A 7 20.705 25.536 30.168 1.00 0.00 C ATOM 95 C CYS A 7 19.191 25.600 30.408 1.00 0.00 C ATOM 96 O CYS A 7 18.630 24.789 31.150 1.00 0.00 O ATOM 97 CB CYS A 7 20.972 24.419 29.148 1.00 0.00 C ATOM 98 SG CYS A 7 22.621 24.364 28.419 1.00 0.00 S ATOM 0 H CYS A 7 21.737 24.300 31.492 1.00 0.00 H new ATOM 0 HA CYS A 7 21.047 26.501 29.793 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.783 23.462 29.634 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.246 24.515 28.341 1.00 0.00 H new ATOM 103 N PHE A 8 18.515 26.513 29.714 1.00 0.00 N ATOM 104 CA PHE A 8 17.053 26.552 29.626 1.00 0.00 C ATOM 105 C PHE A 8 16.604 27.204 28.305 1.00 0.00 C ATOM 106 O PHE A 8 17.152 28.231 27.901 1.00 0.00 O ATOM 107 CB PHE A 8 16.474 27.269 30.858 1.00 0.00 C ATOM 108 CG PHE A 8 14.964 27.359 30.875 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.321 28.440 30.245 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.200 26.354 31.496 1.00 0.00 C ATOM 111 CE1 PHE A 8 12.919 28.491 30.192 1.00 0.00 C ATOM 112 CE2 PHE A 8 12.796 26.406 31.444 1.00 0.00 C ATOM 113 CZ PHE A 8 12.158 27.468 30.784 1.00 0.00 C ATOM 0 H PHE A 8 18.972 27.258 29.189 1.00 0.00 H new ATOM 0 HA PHE A 8 16.664 25.534 29.622 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.805 26.747 31.756 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.887 28.277 30.904 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.907 29.232 29.802 1.00 0.00 H new ATOM 0 HD2 PHE A 8 14.692 25.543 32.012 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.426 29.315 29.697 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.209 25.629 31.911 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.080 27.499 30.731 1.00 0.00 H new ATOM 123 N ALA A 9 15.611 26.608 27.632 1.00 0.00 N ATOM 124 CA ALA A 9 15.033 27.085 26.369 1.00 0.00 C ATOM 125 C ALA A 9 16.099 27.453 25.311 1.00 0.00 C ATOM 126 O ALA A 9 16.100 28.557 24.763 1.00 0.00 O ATOM 127 CB ALA A 9 14.020 28.199 26.668 1.00 0.00 C ATOM 0 H ALA A 9 15.172 25.749 27.964 1.00 0.00 H new ATOM 0 HA ALA A 9 14.491 26.267 25.894 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.587 28.558 25.734 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.229 27.809 27.308 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.524 29.023 27.174 1.00 0.00 H new ATOM 133 N ASN A 10 17.035 26.525 25.058 1.00 0.00 N ATOM 134 CA ASN A 10 18.193 26.686 24.156 1.00 0.00 C ATOM 135 C ASN A 10 19.236 27.775 24.521 1.00 0.00 C ATOM 136 O ASN A 10 20.132 28.042 23.712 1.00 0.00 O ATOM 137 CB ASN A 10 17.709 26.783 22.691 1.00 0.00 C ATOM 138 CG ASN A 10 17.107 25.532 22.161 1.00 0.00 C ATOM 139 OD1 ASN A 10 17.335 24.419 22.614 1.00 0.00 O ATOM 140 ND2 ASN A 10 16.426 25.662 21.068 1.00 0.00 N ATOM 0 H ASN A 10 17.007 25.603 25.493 1.00 0.00 H new ATOM 0 HA ASN A 10 18.781 25.779 24.296 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.975 27.586 22.616 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.553 27.062 22.060 1.00 0.00 H new ATOM 0 HD21 ASN A 10 16.078 24.835 20.582 1.00 0.00 H new ATOM 0 HD22 ASN A 10 16.237 26.591 20.692 1.00 0.00 H new ATOM 147 N VAL A 11 19.188 28.365 25.724 1.00 0.00 N ATOM 148 CA VAL A 11 20.100 29.444 26.161 1.00 0.00 C ATOM 149 C VAL A 11 20.831 29.086 27.464 1.00 0.00 C ATOM 150 O VAL A 11 20.278 28.442 28.354 1.00 0.00 O ATOM 151 CB VAL A 11 19.343 30.786 26.287 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.281 31.960 26.608 1.00 0.00 C ATOM 153 CG2 VAL A 11 18.626 31.158 24.979 1.00 0.00 C ATOM 0 H VAL A 11 18.505 28.105 26.436 1.00 0.00 H new ATOM 0 HA VAL A 11 20.864 29.559 25.392 1.00 0.00 H new ATOM 0 HB VAL A 11 18.632 30.631 27.099 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.700 32.879 26.686 1.00 0.00 H new ATOM 0 HG12 VAL A 11 20.790 31.771 27.553 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.019 32.064 25.813 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.105 32.107 25.107 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.358 31.251 24.177 1.00 0.00 H new ATOM 0 HG23 VAL A 11 17.906 30.380 24.725 1.00 0.00 H new ATOM 163 N ASP A 12 22.075 29.553 27.598 1.00 0.00 N ATOM 164 CA ASP A 12 22.973 29.409 28.761 1.00 0.00 C ATOM 165 C ASP A 12 22.591 30.327 29.956 1.00 0.00 C ATOM 166 O ASP A 12 23.457 30.889 30.637 1.00 0.00 O ATOM 167 CB ASP A 12 24.414 29.706 28.304 1.00 0.00 C ATOM 168 CG ASP A 12 24.883 28.948 27.060 1.00 0.00 C ATOM 169 OD1 ASP A 12 24.494 29.312 25.921 1.00 0.00 O ATOM 170 OD2 ASP A 12 25.733 28.040 27.181 1.00 0.00 O1- ATOM 0 H ASP A 12 22.519 30.080 26.846 1.00 0.00 H new ATOM 0 HA ASP A 12 22.879 28.387 29.127 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.502 30.775 28.111 1.00 0.00 H new ATOM 0 HB3 ASP A 12 25.092 29.474 29.126 1.00 0.00 H new ATOM 175 N VAL A 13 21.290 30.544 30.188 1.00 0.00 N ATOM 176 CA VAL A 13 20.750 31.564 31.116 1.00 0.00 C ATOM 177 C VAL A 13 21.187 31.399 32.568 1.00 0.00 C ATOM 178 O VAL A 13 21.540 32.394 33.199 1.00 0.00 O ATOM 179 CB VAL A 13 19.207 31.653 31.079 1.00 0.00 C ATOM 180 CG1 VAL A 13 18.750 32.675 30.043 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.514 30.326 30.763 1.00 0.00 C ATOM 0 H VAL A 13 20.558 30.004 29.726 1.00 0.00 H new ATOM 0 HA VAL A 13 21.184 32.490 30.739 1.00 0.00 H new ATOM 0 HB VAL A 13 18.920 31.951 32.087 1.00 0.00 H new ATOM 0 HG11 VAL A 13 17.661 32.722 30.034 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.153 33.655 30.297 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.109 32.379 29.057 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.434 30.472 30.756 1.00 0.00 H new ATOM 0 HG22 VAL A 13 18.839 29.970 29.785 1.00 0.00 H new ATOM 0 HG23 VAL A 13 18.775 29.589 31.523 1.00 0.00 H new ATOM 191 N LYS A 14 21.177 30.176 33.110 1.00 0.00 N ATOM 192 CA LYS A 14 21.602 29.893 34.500 1.00 0.00 C ATOM 193 C LYS A 14 23.051 29.405 34.599 1.00 0.00 C ATOM 194 O LYS A 14 23.652 29.501 35.671 1.00 0.00 O ATOM 195 CB LYS A 14 20.618 28.922 35.183 1.00 0.00 C ATOM 196 CG LYS A 14 19.150 29.372 35.139 1.00 0.00 C ATOM 197 CD LYS A 14 18.904 30.756 35.756 1.00 0.00 C ATOM 198 CE LYS A 14 17.432 31.106 35.562 1.00 0.00 C ATOM 199 NZ LYS A 14 17.125 32.480 36.010 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.874 29.346 32.601 1.00 0.00 H new ATOM 0 HA LYS A 14 21.576 30.840 35.039 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.700 27.945 34.706 1.00 0.00 H new ATOM 0 HB3 LYS A 14 20.915 28.795 36.224 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.815 29.383 34.102 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.539 28.637 35.664 1.00 0.00 H new ATOM 0 HD2 LYS A 14 19.158 30.751 36.816 1.00 0.00 H new ATOM 0 HD3 LYS A 14 19.539 31.503 35.280 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.170 31.001 34.509 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.815 30.398 36.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.115 32.676 35.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.350 32.574 37.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.694 33.158 35.464 1.00 0.00 H new ATOM 213 N GLY A 15 23.620 28.944 33.486 1.00 0.00 N ATOM 214 CA GLY A 15 25.022 28.549 33.348 1.00 0.00 C ATOM 215 C GLY A 15 25.322 27.868 32.013 1.00 0.00 C ATOM 216 O GLY A 15 24.414 27.527 31.257 1.00 0.00 O ATOM 0 H GLY A 15 23.095 28.831 32.619 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.654 29.431 33.450 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.285 27.873 34.162 1.00 0.00 H new ATOM 220 N ASP A 16 26.608 27.674 31.726 1.00 0.00 N ATOM 221 CA ASP A 16 27.075 26.953 30.542 1.00 0.00 C ATOM 222 C ASP A 16 27.173 25.436 30.763 1.00 0.00 C ATOM 223 O ASP A 16 27.627 24.955 31.807 1.00 0.00 O ATOM 224 CB ASP A 16 28.421 27.521 30.072 1.00 0.00 C ATOM 225 CG ASP A 16 29.502 27.454 31.151 1.00 0.00 C ATOM 226 OD1 ASP A 16 30.329 26.511 31.154 1.00 0.00 O ATOM 227 OD2 ASP A 16 29.549 28.363 32.008 1.00 0.00 O1- ATOM 0 H ASP A 16 27.365 28.017 32.317 1.00 0.00 H new ATOM 0 HA ASP A 16 26.327 27.103 29.763 1.00 0.00 H new ATOM 0 HB2 ASP A 16 28.756 26.969 29.194 1.00 0.00 H new ATOM 0 HB3 ASP A 16 28.285 28.558 29.764 1.00 0.00 H new ATOM 232 N CYS A 17 26.831 24.671 29.727 1.00 0.00 N ATOM 233 CA CYS A 17 27.048 23.230 29.653 1.00 0.00 C ATOM 234 C CYS A 17 28.316 22.849 28.871 1.00 0.00 C ATOM 235 O CYS A 17 28.757 21.698 28.909 1.00 0.00 O ATOM 236 CB CYS A 17 25.791 22.572 29.096 1.00 0.00 C ATOM 237 SG CYS A 17 25.604 22.479 27.296 1.00 0.00 S ATOM 0 H CYS A 17 26.382 25.049 28.893 1.00 0.00 H new ATOM 0 HA CYS A 17 27.230 22.853 30.660 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.744 21.557 29.489 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.929 23.108 29.494 1.00 0.00 H new ATOM 242 N LYS A 18 28.939 23.811 28.178 1.00 0.00 N ATOM 243 CA LYS A 18 30.113 23.567 27.344 1.00 0.00 C ATOM 244 C LYS A 18 31.326 23.080 28.137 1.00 0.00 C ATOM 245 O LYS A 18 32.087 22.283 27.598 1.00 0.00 O ATOM 246 CB LYS A 18 30.389 24.817 26.496 1.00 0.00 C ATOM 247 CG LYS A 18 31.271 24.490 25.282 1.00 0.00 C ATOM 248 CD LYS A 18 32.718 24.959 25.447 1.00 0.00 C ATOM 249 CE LYS A 18 32.924 26.468 25.261 1.00 0.00 C ATOM 250 NZ LYS A 18 32.447 26.942 23.940 1.00 0.00 N1+ ATOM 0 H LYS A 18 28.637 24.785 28.183 1.00 0.00 H new ATOM 0 HA LYS A 18 29.901 22.737 26.671 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.445 25.244 26.157 1.00 0.00 H new ATOM 0 HB3 LYS A 18 30.878 25.573 27.110 1.00 0.00 H new ATOM 0 HG2 LYS A 18 31.261 23.413 25.113 1.00 0.00 H new ATOM 0 HG3 LYS A 18 30.844 24.956 24.394 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.067 24.678 26.441 1.00 0.00 H new ATOM 0 HD3 LYS A 18 33.343 24.429 24.728 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.396 27.004 26.049 1.00 0.00 H new ATOM 0 HE3 LYS A 18 33.983 26.704 25.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 33.162 27.567 23.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 32.286 26.126 23.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 31.557 27.467 24.060 1.00 0.00 H new ATOM 264 N ARG A 19 31.471 23.430 29.423 1.00 0.00 N ATOM 265 CA ARG A 19 32.497 22.835 30.312 1.00 0.00 C ATOM 266 C ARG A 19 32.306 21.329 30.550 1.00 0.00 C ATOM 267 O ARG A 19 33.295 20.596 30.559 1.00 0.00 O ATOM 268 CB ARG A 19 32.550 23.605 31.640 1.00 0.00 C ATOM 269 CG ARG A 19 33.553 24.764 31.583 1.00 0.00 C ATOM 270 CD ARG A 19 33.624 25.544 32.903 1.00 0.00 C ATOM 271 NE ARG A 19 32.494 26.476 33.073 1.00 0.00 N ATOM 272 CZ ARG A 19 32.381 27.381 34.029 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.216 27.477 35.019 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 31.411 28.239 34.023 1.00 0.00 N ATOM 0 H ARG A 19 30.887 24.130 29.881 1.00 0.00 H new ATOM 0 HA ARG A 19 33.454 22.930 29.798 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.559 23.992 31.876 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.826 22.924 32.445 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.542 24.373 31.342 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.273 25.443 30.778 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.639 24.841 33.736 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.559 26.102 32.941 1.00 0.00 H new ATOM 0 HE ARG A 19 31.735 26.417 32.395 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.006 26.835 35.084 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.082 28.195 35.731 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.720 28.222 33.273 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.338 28.931 34.768 1.00 0.00 H new ATOM 288 N HIS A 20 31.063 20.849 30.624 1.00 0.00 N ATOM 289 CA HIS A 20 30.727 19.417 30.728 1.00 0.00 C ATOM 290 C HIS A 20 31.077 18.649 29.438 1.00 0.00 C ATOM 291 O HIS A 20 31.571 17.528 29.507 1.00 0.00 O ATOM 292 CB HIS A 20 29.250 19.275 31.168 1.00 0.00 C ATOM 293 CG HIS A 20 28.492 18.129 30.547 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.408 16.832 31.059 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.785 18.193 29.383 1.00 0.00 C ATOM 296 CE1 HIS A 20 27.681 16.137 30.164 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.286 16.932 29.155 1.00 0.00 N ATOM 0 H HIS A 20 30.241 21.453 30.614 1.00 0.00 H new ATOM 0 HA HIS A 20 31.342 18.947 31.496 1.00 0.00 H new ATOM 0 HB2 HIS A 20 29.222 19.161 32.252 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.728 20.202 30.932 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.644 19.065 28.761 1.00 0.00 H new ATOM 0 HE1 HIS A 20 27.447 15.086 30.246 1.00 0.00 H new ATOM 0 HE2 HIS A 20 26.715 16.649 28.358 1.00 0.00 H new ATOM 305 N CYS A 21 30.926 19.260 28.262 1.00 0.00 N ATOM 306 CA CYS A 21 31.409 18.693 26.995 1.00 0.00 C ATOM 307 C CYS A 21 32.944 18.812 26.839 1.00 0.00 C ATOM 308 O CYS A 21 33.605 17.855 26.429 1.00 0.00 O ATOM 309 CB CYS A 21 30.607 19.346 25.859 1.00 0.00 C ATOM 310 SG CYS A 21 28.868 18.827 25.789 1.00 0.00 S ATOM 0 H CYS A 21 30.465 20.164 28.158 1.00 0.00 H new ATOM 0 HA CYS A 21 31.238 17.617 26.969 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.648 20.429 25.975 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.085 19.109 24.908 1.00 0.00 H new ATOM 315 N LYS A 22 33.547 19.929 27.261 1.00 0.00 N ATOM 316 CA LYS A 22 35.002 20.168 27.212 1.00 0.00 C ATOM 317 C LYS A 22 35.797 19.173 28.068 1.00 0.00 C ATOM 318 O LYS A 22 36.906 18.802 27.682 1.00 0.00 O ATOM 319 CB LYS A 22 35.271 21.623 27.622 1.00 0.00 C ATOM 320 CG LYS A 22 36.764 21.989 27.692 1.00 0.00 C ATOM 321 CD LYS A 22 36.968 23.493 27.928 1.00 0.00 C ATOM 322 CE LYS A 22 36.822 24.293 26.628 1.00 0.00 C ATOM 323 NZ LYS A 22 36.797 25.747 26.894 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.028 20.713 27.656 1.00 0.00 H new ATOM 0 HA LYS A 22 35.350 20.005 26.192 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.778 22.287 26.912 1.00 0.00 H new ATOM 0 HB3 LYS A 22 34.817 21.805 28.596 1.00 0.00 H new ATOM 0 HG2 LYS A 22 37.240 21.426 28.495 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.255 21.696 26.764 1.00 0.00 H new ATOM 0 HD2 LYS A 22 36.242 23.849 28.659 1.00 0.00 H new ATOM 0 HD3 LYS A 22 37.957 23.664 28.352 1.00 0.00 H new ATOM 0 HE2 LYS A 22 37.649 24.057 25.958 1.00 0.00 H new ATOM 0 HE3 LYS A 22 35.905 23.998 26.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 36.697 26.262 25.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 35.993 25.973 27.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 37.683 26.030 27.359 1.00 0.00 H new ATOM 337 N ALA A 23 35.192 18.655 29.138 1.00 0.00 N ATOM 338 CA ALA A 23 35.738 17.567 29.954 1.00 0.00 C ATOM 339 C ALA A 23 36.027 16.283 29.141 1.00 0.00 C ATOM 340 O ALA A 23 36.941 15.530 29.484 1.00 0.00 O ATOM 341 CB ALA A 23 34.715 17.271 31.052 1.00 0.00 C ATOM 0 H ALA A 23 34.287 18.988 29.470 1.00 0.00 H new ATOM 0 HA ALA A 23 36.698 17.883 30.363 1.00 0.00 H new ATOM 0 HB1 ALA A 23 35.084 16.464 31.685 1.00 0.00 H new ATOM 0 HB2 ALA A 23 34.561 18.165 31.657 1.00 0.00 H new ATOM 0 HB3 ALA A 23 33.770 16.973 30.598 1.00 0.00 H new ATOM 347 N GLU A 24 35.322 16.070 28.022 1.00 0.00 N ATOM 348 CA GLU A 24 35.447 14.901 27.139 1.00 0.00 C ATOM 349 C GLU A 24 35.966 15.288 25.732 1.00 0.00 C ATOM 350 O GLU A 24 35.795 14.535 24.769 1.00 0.00 O ATOM 351 CB GLU A 24 34.120 14.117 27.135 1.00 0.00 C ATOM 352 CG GLU A 24 33.760 13.654 28.558 1.00 0.00 C ATOM 353 CD GLU A 24 32.482 12.803 28.603 1.00 0.00 C ATOM 354 OE1 GLU A 24 32.534 11.642 29.092 1.00 0.00 O ATOM 355 OE2 GLU A 24 31.381 13.308 28.256 1.00 0.00 O1- ATOM 0 H GLU A 24 34.621 16.734 27.693 1.00 0.00 H new ATOM 0 HA GLU A 24 36.212 14.229 27.528 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.322 14.744 26.738 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.204 13.253 26.476 1.00 0.00 H new ATOM 0 HG2 GLU A 24 34.589 13.077 28.968 1.00 0.00 H new ATOM 0 HG3 GLU A 24 33.632 14.527 29.198 1.00 0.00 H new ATOM 362 N ASP A 25 36.625 16.454 25.616 1.00 0.00 N ATOM 363 CA ASP A 25 37.125 17.057 24.365 1.00 0.00 C ATOM 364 C ASP A 25 35.988 17.257 23.342 1.00 0.00 C ATOM 365 O ASP A 25 35.989 16.651 22.272 1.00 0.00 O ATOM 366 CB ASP A 25 38.339 16.254 23.842 1.00 0.00 C ATOM 367 CG ASP A 25 38.990 16.816 22.568 1.00 0.00 C ATOM 368 OD1 ASP A 25 39.152 18.054 22.451 1.00 0.00 O ATOM 369 OD2 ASP A 25 39.421 16.008 21.704 1.00 0.00 O1- ATOM 0 H ASP A 25 36.834 17.031 26.431 1.00 0.00 H new ATOM 0 HA ASP A 25 37.492 18.065 24.559 1.00 0.00 H new ATOM 0 HB2 ASP A 25 39.093 16.211 24.628 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.021 15.229 23.648 1.00 0.00 H new ATOM 374 N LYS A 26 34.971 18.058 23.701 1.00 0.00 N ATOM 375 CA LYS A 26 33.787 18.382 22.879 1.00 0.00 C ATOM 376 C LYS A 26 33.279 19.809 23.086 1.00 0.00 C ATOM 377 O LYS A 26 33.338 20.337 24.195 1.00 0.00 O ATOM 378 CB LYS A 26 32.610 17.456 23.257 1.00 0.00 C ATOM 379 CG LYS A 26 32.829 15.948 23.138 1.00 0.00 C ATOM 380 CD LYS A 26 32.886 15.541 21.666 1.00 0.00 C ATOM 381 CE LYS A 26 33.521 14.165 21.448 1.00 0.00 C ATOM 382 NZ LYS A 26 34.888 14.109 22.012 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.948 18.519 24.611 1.00 0.00 H new ATOM 0 HA LYS A 26 34.110 18.256 21.846 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.328 17.674 24.287 1.00 0.00 H new ATOM 0 HB3 LYS A 26 31.759 17.722 22.631 1.00 0.00 H new ATOM 0 HG2 LYS A 26 33.756 15.667 23.637 1.00 0.00 H new ATOM 0 HG3 LYS A 26 32.022 15.415 23.640 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.876 15.537 21.257 1.00 0.00 H new ATOM 0 HD3 LYS A 26 33.452 16.288 21.110 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.902 13.398 21.913 1.00 0.00 H new ATOM 0 HE3 LYS A 26 33.556 13.943 20.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 35.439 13.381 21.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 35.350 15.033 21.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 34.837 13.873 23.024 1.00 0.00 H new ATOM 396 N GLU A 27 32.726 20.414 22.038 1.00 0.00 N ATOM 397 CA GLU A 27 31.886 21.603 22.180 1.00 0.00 C ATOM 398 C GLU A 27 30.554 21.143 22.787 1.00 0.00 C ATOM 399 O GLU A 27 30.178 19.980 22.666 1.00 0.00 O ATOM 400 CB GLU A 27 31.647 22.304 20.832 1.00 0.00 C ATOM 401 CG GLU A 27 32.808 23.213 20.411 1.00 0.00 C ATOM 402 CD GLU A 27 33.096 24.355 21.401 1.00 0.00 C ATOM 403 OE1 GLU A 27 32.162 24.882 22.049 1.00 0.00 O ATOM 404 OE2 GLU A 27 34.281 24.741 21.543 1.00 0.00 O1- ATOM 0 H GLU A 27 32.845 20.099 21.075 1.00 0.00 H new ATOM 0 HA GLU A 27 32.384 22.331 22.820 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.486 21.550 20.061 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.734 22.896 20.894 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.708 22.608 20.298 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.586 23.640 19.433 1.00 0.00 H new ATOM 411 N GLY A 28 29.832 22.041 23.440 1.00 0.00 N ATOM 412 CA GLY A 28 28.544 21.759 24.085 1.00 0.00 C ATOM 413 C GLY A 28 27.548 22.899 23.930 1.00 0.00 C ATOM 414 O GLY A 28 27.920 24.061 24.095 1.00 0.00 O ATOM 0 H GLY A 28 30.127 23.012 23.543 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.120 20.850 23.658 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.708 21.566 25.145 1.00 0.00 H new ATOM 418 N ILE A 29 26.292 22.575 23.613 1.00 0.00 N ATOM 419 CA ILE A 29 25.246 23.541 23.264 1.00 0.00 C ATOM 420 C ILE A 29 23.911 23.149 23.907 1.00 0.00 C ATOM 421 O ILE A 29 23.568 21.966 23.974 1.00 0.00 O ATOM 422 CB ILE A 29 25.198 23.710 21.723 1.00 0.00 C ATOM 423 CG1 ILE A 29 24.224 24.814 21.251 1.00 0.00 C ATOM 424 CG2 ILE A 29 25.012 22.396 20.948 1.00 0.00 C ATOM 425 CD1 ILE A 29 22.801 24.364 20.909 1.00 0.00 C ATOM 0 H ILE A 29 25.965 21.609 23.591 1.00 0.00 H new ATOM 0 HA ILE A 29 25.476 24.524 23.674 1.00 0.00 H new ATOM 0 HB ILE A 29 26.199 24.057 21.467 1.00 0.00 H new ATOM 0 HG12 ILE A 29 24.164 25.573 22.031 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.652 25.294 20.371 1.00 0.00 H new ATOM 0 HG21 ILE A 29 24.989 22.605 19.878 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.840 21.723 21.169 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.074 21.927 21.246 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.213 25.225 20.591 1.00 0.00 H new ATOM 0 HD12 ILE A 29 22.835 23.631 20.103 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.340 23.915 21.789 1.00 0.00 H new ATOM 437 N CYS A 30 23.162 24.137 24.400 1.00 0.00 N ATOM 438 CA CYS A 30 21.892 23.908 25.082 1.00 0.00 C ATOM 439 C CYS A 30 20.798 23.386 24.128 1.00 0.00 C ATOM 440 O CYS A 30 20.382 24.081 23.201 1.00 0.00 O ATOM 441 CB CYS A 30 21.447 25.209 25.764 1.00 0.00 C ATOM 442 SG CYS A 30 22.549 25.861 27.046 1.00 0.00 S ATOM 0 H CYS A 30 23.422 25.121 24.336 1.00 0.00 H new ATOM 0 HA CYS A 30 22.043 23.130 25.831 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.325 25.973 24.996 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.465 25.044 26.208 1.00 0.00 H new ATOM 447 N HIS A 31 20.297 22.179 24.388 1.00 0.00 N ATOM 448 CA HIS A 31 19.111 21.583 23.758 1.00 0.00 C ATOM 449 C HIS A 31 17.975 21.542 24.785 1.00 0.00 C ATOM 450 O HIS A 31 17.938 20.674 25.660 1.00 0.00 O ATOM 451 CB HIS A 31 19.438 20.186 23.200 1.00 0.00 C ATOM 452 CG HIS A 31 19.985 20.211 21.793 1.00 0.00 C ATOM 453 ND1 HIS A 31 19.385 19.594 20.691 1.00 0.00 N ATOM 454 CD2 HIS A 31 21.126 20.834 21.380 1.00 0.00 C ATOM 455 CE1 HIS A 31 20.170 19.876 19.636 1.00 0.00 C ATOM 456 NE2 HIS A 31 21.217 20.621 20.023 1.00 0.00 N ATOM 0 H HIS A 31 20.724 21.558 25.075 1.00 0.00 H new ATOM 0 HA HIS A 31 18.791 22.191 22.911 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.163 19.703 23.855 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.535 19.576 23.219 1.00 0.00 H new ATOM 0 HD1 HIS A 31 18.527 19.043 20.688 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.821 21.385 21.996 1.00 0.00 H new ATOM 0 HE1 HIS A 31 19.985 19.550 18.623 1.00 0.00 H new ATOM 464 N GLY A 32 17.070 22.520 24.716 1.00 0.00 N ATOM 465 CA GLY A 32 15.986 22.707 25.682 1.00 0.00 C ATOM 466 C GLY A 32 16.531 22.967 27.091 1.00 0.00 C ATOM 467 O GLY A 32 17.200 23.973 27.332 1.00 0.00 O ATOM 0 H GLY A 32 17.070 23.218 23.972 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.361 23.544 25.372 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.350 21.822 25.694 1.00 0.00 H new ATOM 471 N THR A 33 16.261 22.031 28.001 1.00 0.00 N ATOM 472 CA THR A 33 16.750 21.968 29.395 1.00 0.00 C ATOM 473 C THR A 33 17.817 20.889 29.636 1.00 0.00 C ATOM 474 O THR A 33 17.971 20.386 30.750 1.00 0.00 O ATOM 475 CB THR A 33 15.595 21.895 30.413 1.00 0.00 C ATOM 476 OG1 THR A 33 14.808 20.733 30.267 1.00 0.00 O ATOM 477 CG2 THR A 33 14.667 23.098 30.284 1.00 0.00 C ATOM 0 H THR A 33 15.656 21.241 27.778 1.00 0.00 H new ATOM 0 HA THR A 33 17.266 22.914 29.563 1.00 0.00 H new ATOM 0 HB THR A 33 16.076 21.880 31.391 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.093 20.736 30.937 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.863 23.017 31.015 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.231 24.013 30.464 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.243 23.125 29.280 1.00 0.00 H new ATOM 485 N LYS A 34 18.580 20.540 28.593 1.00 0.00 N ATOM 486 CA LYS A 34 19.764 19.658 28.621 1.00 0.00 C ATOM 487 C LYS A 34 20.894 20.215 27.739 1.00 0.00 C ATOM 488 O LYS A 34 20.727 21.200 27.024 1.00 0.00 O ATOM 489 CB LYS A 34 19.366 18.240 28.156 1.00 0.00 C ATOM 490 CG LYS A 34 18.395 17.497 29.090 1.00 0.00 C ATOM 491 CD LYS A 34 19.063 17.102 30.418 1.00 0.00 C ATOM 492 CE LYS A 34 18.186 16.118 31.199 1.00 0.00 C ATOM 493 NZ LYS A 34 18.738 15.822 32.540 1.00 0.00 N1+ ATOM 0 H LYS A 34 18.381 20.882 27.653 1.00 0.00 H new ATOM 0 HA LYS A 34 20.136 19.611 29.644 1.00 0.00 H new ATOM 0 HB2 LYS A 34 18.912 18.312 27.168 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.271 17.642 28.048 1.00 0.00 H new ATOM 0 HG2 LYS A 34 17.531 18.130 29.293 1.00 0.00 H new ATOM 0 HG3 LYS A 34 18.024 16.602 28.590 1.00 0.00 H new ATOM 0 HD2 LYS A 34 20.036 16.651 30.221 1.00 0.00 H new ATOM 0 HD3 LYS A 34 19.241 17.993 31.020 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.183 16.532 31.304 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.091 15.191 30.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 18.072 15.220 33.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 19.647 15.326 32.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 18.884 16.711 33.059 1.00 0.00 H new ATOM 507 N CYS A 35 22.055 19.566 27.778 1.00 0.00 N ATOM 508 CA CYS A 35 23.195 19.842 26.902 1.00 0.00 C ATOM 509 C CYS A 35 23.231 18.874 25.702 1.00 0.00 C ATOM 510 O CYS A 35 22.550 17.844 25.708 1.00 0.00 O ATOM 511 CB CYS A 35 24.472 19.744 27.743 1.00 0.00 C ATOM 512 SG CYS A 35 25.934 20.500 26.984 1.00 0.00 S ATOM 0 H CYS A 35 22.236 18.811 28.439 1.00 0.00 H new ATOM 0 HA CYS A 35 23.106 20.844 26.482 1.00 0.00 H new ATOM 0 HB2 CYS A 35 24.293 20.218 28.708 1.00 0.00 H new ATOM 0 HB3 CYS A 35 24.683 18.693 27.939 1.00 0.00 H new ATOM 517 N LYS A 36 24.045 19.175 24.687 1.00 0.00 N ATOM 518 CA LYS A 36 24.320 18.309 23.533 1.00 0.00 C ATOM 519 C LYS A 36 25.768 18.531 23.089 1.00 0.00 C ATOM 520 O LYS A 36 26.117 19.652 22.723 1.00 0.00 O ATOM 521 CB LYS A 36 23.297 18.681 22.445 1.00 0.00 C ATOM 522 CG LYS A 36 23.112 17.689 21.292 1.00 0.00 C ATOM 523 CD LYS A 36 24.231 17.685 20.249 1.00 0.00 C ATOM 524 CE LYS A 36 24.546 19.072 19.680 1.00 0.00 C ATOM 525 NZ LYS A 36 25.402 18.984 18.478 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.550 20.060 24.643 1.00 0.00 H new ATOM 0 HA LYS A 36 24.218 17.248 23.763 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.329 18.825 22.926 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.589 19.642 22.021 1.00 0.00 H new ATOM 0 HG2 LYS A 36 23.022 16.686 21.708 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.170 17.912 20.790 1.00 0.00 H new ATOM 0 HD2 LYS A 36 25.134 17.273 20.699 1.00 0.00 H new ATOM 0 HD3 LYS A 36 23.951 17.021 19.431 1.00 0.00 H new ATOM 0 HE2 LYS A 36 23.616 19.583 19.429 1.00 0.00 H new ATOM 0 HE3 LYS A 36 25.045 19.673 20.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 25.596 19.941 18.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 26.299 18.518 18.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 24.915 18.431 17.744 1.00 0.00 H new ATOM 539 N CYS A 37 26.606 17.496 23.132 1.00 0.00 N ATOM 540 CA CYS A 37 28.023 17.597 22.767 1.00 0.00 C ATOM 541 C CYS A 37 28.259 17.454 21.252 1.00 0.00 C ATOM 542 O CYS A 37 27.765 16.521 20.613 1.00 0.00 O ATOM 543 CB CYS A 37 28.878 16.627 23.585 1.00 0.00 C ATOM 544 SG CYS A 37 28.826 16.813 25.399 1.00 0.00 S ATOM 0 H CYS A 37 26.323 16.560 23.422 1.00 0.00 H new ATOM 0 HA CYS A 37 28.345 18.607 23.021 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.569 15.611 23.339 1.00 0.00 H new ATOM 0 HB3 CYS A 37 29.914 16.732 23.262 1.00 0.00 H new ATOM 549 N GLY A 38 29.009 18.404 20.693 1.00 0.00 N ATOM 550 CA GLY A 38 29.320 18.570 19.274 1.00 0.00 C ATOM 551 C GLY A 38 30.699 18.039 18.874 1.00 0.00 C ATOM 552 O GLY A 38 31.129 16.981 19.332 1.00 0.00 O ATOM 0 H GLY A 38 29.446 19.129 21.261 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.560 18.059 18.683 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.262 19.629 19.021 1.00 0.00 H new ATOM 556 N VAL A 39 31.394 18.783 18.012 1.00 0.00 N ATOM 557 CA VAL A 39 32.764 18.491 17.555 1.00 0.00 C ATOM 558 C VAL A 39 33.834 18.751 18.628 1.00 0.00 C ATOM 559 O VAL A 39 33.617 19.569 19.523 1.00 0.00 O ATOM 560 CB VAL A 39 33.101 19.261 16.260 1.00 0.00 C ATOM 561 CG1 VAL A 39 32.341 18.663 15.073 1.00 0.00 C ATOM 562 CG2 VAL A 39 32.822 20.765 16.355 1.00 0.00 C ATOM 0 H VAL A 39 31.012 19.633 17.597 1.00 0.00 H new ATOM 0 HA VAL A 39 32.783 17.421 17.346 1.00 0.00 H new ATOM 0 HB VAL A 39 34.175 19.151 16.110 1.00 0.00 H new ATOM 0 HG11 VAL A 39 32.588 19.216 14.167 1.00 0.00 H new ATOM 0 HG12 VAL A 39 32.624 17.618 14.949 1.00 0.00 H new ATOM 0 HG13 VAL A 39 31.269 18.729 15.257 1.00 0.00 H new ATOM 0 HG21 VAL A 39 33.081 21.244 15.411 1.00 0.00 H new ATOM 0 HG22 VAL A 39 31.765 20.926 16.565 1.00 0.00 H new ATOM 0 HG23 VAL A 39 33.421 21.196 17.157 1.00 0.00 H new ATOM 572 N PRO A 40 34.999 18.081 18.563 1.00 0.00 N ATOM 573 CA PRO A 40 36.078 18.208 19.542 1.00 0.00 C ATOM 574 C PRO A 40 36.841 19.534 19.461 1.00 0.00 C ATOM 575 O PRO A 40 36.845 20.202 18.422 1.00 0.00 O ATOM 576 CB PRO A 40 36.981 16.999 19.309 1.00 0.00 C ATOM 577 CG PRO A 40 36.790 16.701 17.827 1.00 0.00 C ATOM 578 CD PRO A 40 35.311 17.019 17.623 1.00 0.00 C ATOM 0 HA PRO A 40 35.672 18.223 20.553 1.00 0.00 H new ATOM 0 HB2 PRO A 40 38.022 17.223 19.544 1.00 0.00 H new ATOM 0 HB3 PRO A 40 36.689 16.153 19.931 1.00 0.00 H new ATOM 0 HG2 PRO A 40 37.430 17.322 17.201 1.00 0.00 H new ATOM 0 HG3 PRO A 40 37.020 15.663 17.587 1.00 0.00 H new ATOM 0 HD2 PRO A 40 35.117 17.335 16.598 1.00 0.00 H new ATOM 0 HD3 PRO A 40 34.693 16.140 17.808 1.00 0.00 H new ATOM 586 N ILE A 41 37.501 19.918 20.562 1.00 0.00 N ATOM 587 CA ILE A 41 38.075 21.259 20.746 1.00 0.00 C ATOM 588 C ILE A 41 39.598 21.299 20.583 1.00 0.00 C ATOM 589 O ILE A 41 40.118 22.228 19.960 1.00 0.00 O ATOM 590 CB ILE A 41 37.582 21.887 22.076 1.00 0.00 C ATOM 591 CG1 ILE A 41 38.234 21.363 23.373 1.00 0.00 C ATOM 592 CG2 ILE A 41 36.058 21.743 22.203 1.00 0.00 C ATOM 593 CD1 ILE A 41 39.473 22.162 23.804 1.00 0.00 C ATOM 0 H ILE A 41 37.653 19.300 21.359 1.00 0.00 H new ATOM 0 HA ILE A 41 37.704 21.884 19.933 1.00 0.00 H new ATOM 0 HB ILE A 41 37.895 22.928 21.994 1.00 0.00 H new ATOM 0 HG12 ILE A 41 37.498 21.389 24.176 1.00 0.00 H new ATOM 0 HG13 ILE A 41 38.516 20.319 23.232 1.00 0.00 H new ATOM 0 HG21 ILE A 41 35.727 22.188 23.141 1.00 0.00 H new ATOM 0 HG22 ILE A 41 35.574 22.252 21.369 1.00 0.00 H new ATOM 0 HG23 ILE A 41 35.790 20.687 22.189 1.00 0.00 H new ATOM 0 HD11 ILE A 41 39.878 21.737 24.722 1.00 0.00 H new ATOM 0 HD12 ILE A 41 40.227 22.115 23.019 1.00 0.00 H new ATOM 0 HD13 ILE A 41 39.194 23.201 23.977 1.00 0.00 H new ATOM 605 N SER A 42 40.310 20.285 21.085 1.00 0.00 N ATOM 606 CA SER A 42 41.775 20.287 21.206 1.00 0.00 C ATOM 607 C SER A 42 42.463 20.374 19.839 1.00 0.00 C ATOM 608 O SER A 42 42.105 19.633 18.922 1.00 0.00 O ATOM 609 CB SER A 42 42.241 19.046 21.974 1.00 0.00 C ATOM 610 OG SER A 42 41.578 18.976 23.223 1.00 0.00 O ATOM 0 H SER A 42 39.879 19.425 21.425 1.00 0.00 H new ATOM 0 HA SER A 42 42.063 21.178 21.764 1.00 0.00 H new ATOM 0 HB2 SER A 42 42.034 18.148 21.392 1.00 0.00 H new ATOM 0 HB3 SER A 42 43.320 19.086 22.127 1.00 0.00 H new ATOM 0 HG SER A 42 40.712 18.532 23.109 1.00 0.00 H new ATOM 616 N TYR A 43 43.421 21.296 19.692 1.00 0.00 N ATOM 617 CA TYR A 43 44.024 21.661 18.397 1.00 0.00 C ATOM 618 C TYR A 43 45.549 21.893 18.431 1.00 0.00 C ATOM 619 O TYR A 43 46.171 22.071 17.375 1.00 0.00 O ATOM 620 CB TYR A 43 43.249 22.845 17.805 1.00 0.00 C ATOM 621 CG TYR A 43 43.681 24.195 18.325 1.00 0.00 C ATOM 622 CD1 TYR A 43 44.661 24.903 17.613 1.00 0.00 C ATOM 623 CD2 TYR A 43 43.154 24.718 19.522 1.00 0.00 C ATOM 624 CE1 TYR A 43 45.146 26.116 18.114 1.00 0.00 C ATOM 625 CE2 TYR A 43 43.629 25.950 20.011 1.00 0.00 C ATOM 626 CZ TYR A 43 44.639 26.652 19.312 1.00 0.00 C ATOM 627 OH TYR A 43 45.135 27.838 19.760 1.00 0.00 O ATOM 0 H TYR A 43 43.807 21.819 20.478 1.00 0.00 H new ATOM 0 HA TYR A 43 43.929 20.798 17.739 1.00 0.00 H new ATOM 0 HB2 TYR A 43 43.363 22.833 16.721 1.00 0.00 H new ATOM 0 HB3 TYR A 43 42.188 22.711 18.015 1.00 0.00 H new ATOM 0 HD1 TYR A 43 45.040 24.512 16.680 1.00 0.00 H new ATOM 0 HD2 TYR A 43 42.390 24.177 20.061 1.00 0.00 H new ATOM 0 HE1 TYR A 43 45.918 26.646 17.576 1.00 0.00 H new ATOM 0 HE2 TYR A 43 43.221 26.360 20.923 1.00 0.00 H new ATOM 0 HH TYR A 43 44.689 28.084 20.597 1.00 0.00 H new ATOM 637 N LEU A 44 46.163 21.847 19.619 1.00 0.00 N ATOM 638 CA LEU A 44 47.617 21.849 19.867 1.00 0.00 C ATOM 639 C LEU A 44 48.002 21.054 21.123 1.00 0.00 C ATOM 640 O LEU A 44 47.079 20.584 21.835 1.00 0.00 O ATOM 641 CB LEU A 44 48.131 23.311 19.846 1.00 0.00 C ATOM 642 CG LEU A 44 47.481 24.351 20.778 1.00 0.00 C ATOM 643 CD1 LEU A 44 47.793 24.093 22.248 1.00 0.00 C ATOM 644 CD2 LEU A 44 48.036 25.733 20.428 1.00 0.00 C ATOM 645 OXT LEU A 44 49.221 20.860 21.353 1.00 0.00 O1- ATOM 0 H LEU A 44 45.630 21.805 20.488 1.00 0.00 H new ATOM 0 HA LEU A 44 48.126 21.314 19.065 1.00 0.00 H new ATOM 0 HB2 LEU A 44 49.197 23.287 20.074 1.00 0.00 H new ATOM 0 HB3 LEU A 44 48.032 23.679 18.825 1.00 0.00 H new ATOM 0 HG LEU A 44 46.402 24.287 20.636 1.00 0.00 H new ATOM 0 HD11 LEU A 44 47.311 24.854 22.861 1.00 0.00 H new ATOM 0 HD12 LEU A 44 47.420 23.109 22.532 1.00 0.00 H new ATOM 0 HD13 LEU A 44 48.871 24.131 22.403 1.00 0.00 H new ATOM 0 HD21 LEU A 44 47.585 26.482 21.080 1.00 0.00 H new ATOM 0 HD22 LEU A 44 49.117 25.736 20.565 1.00 0.00 H new ATOM 0 HD23 LEU A 44 47.801 25.967 19.390 1.00 0.00 H new TER 657 LEU A 44