USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 346 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 48 CYS SG : rot -140:sc= -0.0841 USER MOD Set 1.2: A 51 CYS SG : rot 134:sc= 0.0589 USER MOD Set 1.3: A 64 HIS : no HE2:sc= 0 X(o=-0.025,f=-0.089) USER MOD Set 2.1: A 20 CYS SG : rot -143:sc= 0.326 USER MOD Set 2.2: A 23 CYS SG : rot 180:sc= 0.142 USER MOD Set 2.3: A 36 HIS : no HD1:sc= -0.634 X(o=-0.17,f=0.33) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= -0.0469 USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.125) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 26 SER OG : rot 160:sc= -0.569 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 130:sc= -0.16 (180deg=-1.09) USER MOD Single : A 32 ASN : amide:sc= -1.51 K(o=-1.5,f=-2.4!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= -0.0615 (180deg=-0.565) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.62 K(o=-0.62,f=-7!) USER MOD Single : A 54 GLN : amide:sc= -3.59! C(o=-3.6!,f=-8.4!) USER MOD Single : A 56 ASN : amide:sc= -1.02 K(o=-1,f=0) USER MOD Single : A 60 ASN : amide:sc= -3.78! C(o=-3.8!,f=-1.5!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0.00391 USER MOD Single : A 65 THR OG1 : rot -25:sc= 0.506 USER MOD ----------------------------------------------------------------- ATOM 73 N LYS A 16 43.711 -10.712 16.455 1.00 1.00 N ATOM 74 CA LYS A 16 42.906 -10.139 15.365 1.00 1.00 C ATOM 75 C LYS A 16 43.655 -10.299 14.035 1.00 1.00 C ATOM 76 O LYS A 16 44.096 -9.315 13.443 1.00 1.00 O ATOM 77 CB LYS A 16 42.624 -8.646 15.617 1.00 1.00 C ATOM 78 CG LYS A 16 41.680 -8.487 16.816 1.00 1.00 C ATOM 79 CD LYS A 16 41.533 -6.999 17.161 1.00 1.00 C ATOM 80 CE LYS A 16 40.476 -6.823 18.261 1.00 1.00 C ATOM 81 NZ LYS A 16 40.325 -5.372 18.578 1.00 1.00 N ATOM 0 HA LYS A 16 41.955 -10.670 15.323 1.00 1.00 H new ATOM 0 HB2 LYS A 16 43.558 -8.118 15.806 1.00 1.00 H new ATOM 0 HB3 LYS A 16 42.178 -8.197 14.730 1.00 1.00 H new ATOM 0 HG2 LYS A 16 40.705 -8.915 16.583 1.00 1.00 H new ATOM 0 HG3 LYS A 16 42.071 -9.033 17.675 1.00 1.00 H new ATOM 0 HD2 LYS A 16 42.490 -6.597 17.495 1.00 1.00 H new ATOM 0 HD3 LYS A 16 41.244 -6.437 16.273 1.00 1.00 H new ATOM 0 HE2 LYS A 16 39.522 -7.236 17.933 1.00 1.00 H new ATOM 0 HE3 LYS A 16 40.771 -7.373 19.155 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 39.609 -5.252 19.323 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 41.235 -4.992 18.908 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 40.025 -4.859 17.724 1.00 1.00 H new ATOM 95 N PRO A 17 43.797 -11.501 13.546 1.00 1.00 N ATOM 96 CA PRO A 17 44.504 -11.758 12.254 1.00 1.00 C ATOM 97 C PRO A 17 43.632 -11.417 11.044 1.00 1.00 C ATOM 98 O PRO A 17 44.111 -11.374 9.911 1.00 1.00 O ATOM 99 CB PRO A 17 44.847 -13.261 12.320 1.00 1.00 C ATOM 100 CG PRO A 17 43.779 -13.864 13.191 1.00 1.00 C ATOM 101 CD PRO A 17 43.314 -12.754 14.160 1.00 1.00 C ATOM 0 HA PRO A 17 45.389 -11.134 12.129 1.00 1.00 H new ATOM 0 HB2 PRO A 17 44.847 -13.710 11.327 1.00 1.00 H new ATOM 0 HB3 PRO A 17 45.839 -13.422 12.743 1.00 1.00 H new ATOM 0 HG2 PRO A 17 42.946 -14.224 12.588 1.00 1.00 H new ATOM 0 HG3 PRO A 17 44.167 -14.720 13.742 1.00 1.00 H new ATOM 0 HD2 PRO A 17 42.229 -12.751 14.268 1.00 1.00 H new ATOM 0 HD3 PRO A 17 43.733 -12.895 15.156 1.00 1.00 H new ATOM 109 N TYR A 18 42.347 -11.180 11.287 1.00 1.00 N ATOM 110 CA TYR A 18 41.410 -10.854 10.197 1.00 1.00 C ATOM 111 C TYR A 18 40.847 -9.451 10.365 1.00 1.00 C ATOM 112 O TYR A 18 39.984 -9.203 11.205 1.00 1.00 O ATOM 113 CB TYR A 18 40.265 -11.872 10.191 1.00 1.00 C ATOM 114 CG TYR A 18 40.830 -13.276 10.037 1.00 1.00 C ATOM 115 CD1 TYR A 18 41.418 -13.665 8.825 1.00 1.00 C ATOM 116 CD2 TYR A 18 40.761 -14.191 11.101 1.00 1.00 C ATOM 117 CE1 TYR A 18 41.934 -14.962 8.677 1.00 1.00 C ATOM 118 CE2 TYR A 18 41.277 -15.484 10.951 1.00 1.00 C ATOM 119 CZ TYR A 18 41.862 -15.870 9.741 1.00 1.00 C ATOM 120 OH TYR A 18 42.368 -17.146 9.596 1.00 1.00 O ATOM 0 H TYR A 18 41.926 -11.205 12.216 1.00 1.00 H new ATOM 0 HA TYR A 18 41.949 -10.895 9.250 1.00 1.00 H new ATOM 0 HB2 TYR A 18 39.695 -11.798 11.117 1.00 1.00 H new ATOM 0 HB3 TYR A 18 39.576 -11.655 9.374 1.00 1.00 H new ATOM 0 HD1 TYR A 18 41.474 -12.966 8.004 1.00 1.00 H new ATOM 0 HD2 TYR A 18 40.309 -13.896 12.037 1.00 1.00 H new ATOM 0 HE1 TYR A 18 42.387 -15.260 7.743 1.00 1.00 H new ATOM 0 HE2 TYR A 18 41.223 -16.184 11.771 1.00 1.00 H new ATOM 0 HH TYR A 18 42.238 -17.646 10.429 1.00 1.00 H new ATOM 130 N LYS A 19 41.338 -8.519 9.555 1.00 1.00 N ATOM 131 CA LYS A 19 40.883 -7.132 9.614 1.00 1.00 C ATOM 132 C LYS A 19 40.795 -6.558 8.209 1.00 1.00 C ATOM 133 O LYS A 19 41.494 -6.993 7.292 1.00 1.00 O ATOM 134 CB LYS A 19 41.842 -6.308 10.484 1.00 1.00 C ATOM 135 CG LYS A 19 43.283 -6.503 10.006 1.00 1.00 C ATOM 136 CD LYS A 19 44.253 -5.822 10.983 1.00 1.00 C ATOM 137 CE LYS A 19 45.688 -6.233 10.646 1.00 1.00 C ATOM 138 NZ LYS A 19 46.072 -5.655 9.329 1.00 1.00 N ATOM 0 H LYS A 19 42.052 -8.698 8.849 1.00 1.00 H new ATOM 0 HA LYS A 19 39.891 -7.093 10.063 1.00 1.00 H new ATOM 0 HB2 LYS A 19 41.574 -5.253 10.435 1.00 1.00 H new ATOM 0 HB3 LYS A 19 41.752 -6.612 11.527 1.00 1.00 H new ATOM 0 HG2 LYS A 19 43.511 -7.566 9.935 1.00 1.00 H new ATOM 0 HG3 LYS A 19 43.404 -6.083 9.007 1.00 1.00 H new ATOM 0 HD2 LYS A 19 44.149 -4.739 10.920 1.00 1.00 H new ATOM 0 HD3 LYS A 19 44.013 -6.106 12.008 1.00 1.00 H new ATOM 0 HE2 LYS A 19 46.370 -5.884 11.421 1.00 1.00 H new ATOM 0 HE3 LYS A 19 45.769 -7.320 10.616 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 47.092 -5.788 9.176 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 45.543 -6.134 8.572 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 45.850 -4.639 9.318 1.00 1.00 H new ATOM 152 N CYS A 20 39.926 -5.568 8.026 1.00 1.00 N ATOM 153 CA CYS A 20 39.748 -4.955 6.716 1.00 1.00 C ATOM 154 C CYS A 20 40.893 -4.005 6.389 1.00 1.00 C ATOM 155 O CYS A 20 41.031 -2.945 7.000 1.00 1.00 O ATOM 156 CB CYS A 20 38.429 -4.193 6.694 1.00 1.00 C ATOM 157 SG CYS A 20 38.127 -3.563 5.027 1.00 1.00 S ATOM 0 H CYS A 20 39.339 -5.176 8.763 1.00 1.00 H new ATOM 0 HA CYS A 20 39.739 -5.744 5.964 1.00 1.00 H new ATOM 0 HB2 CYS A 20 37.613 -4.848 7.001 1.00 1.00 H new ATOM 0 HB3 CYS A 20 38.461 -3.368 7.406 1.00 1.00 H new ATOM 0 HG CYS A 20 37.561 -2.395 5.100 1.00 1.00 H new ATOM 162 N ASP A 21 41.715 -4.382 5.416 1.00 1.00 N ATOM 163 CA ASP A 21 42.842 -3.553 5.006 1.00 1.00 C ATOM 164 C ASP A 21 42.335 -2.258 4.380 1.00 1.00 C ATOM 165 O ASP A 21 42.962 -1.203 4.488 1.00 1.00 O ATOM 166 CB ASP A 21 43.743 -4.305 4.012 1.00 1.00 C ATOM 167 CG ASP A 21 42.951 -4.738 2.780 1.00 1.00 C ATOM 168 OD1 ASP A 21 41.745 -4.553 2.776 1.00 1.00 O ATOM 169 OD2 ASP A 21 43.566 -5.253 1.860 1.00 1.00 O ATOM 0 H ASP A 21 41.622 -5.255 4.897 1.00 1.00 H new ATOM 0 HA ASP A 21 43.434 -3.315 5.890 1.00 1.00 H new ATOM 0 HB2 ASP A 21 44.572 -3.665 3.710 1.00 1.00 H new ATOM 0 HB3 ASP A 21 44.176 -5.180 4.497 1.00 1.00 H new ATOM 174 N ARG A 22 41.184 -2.321 3.720 1.00 1.00 N ATOM 175 CA ARG A 22 40.594 -1.149 3.080 1.00 1.00 C ATOM 176 C ARG A 22 40.134 -0.141 4.133 1.00 1.00 C ATOM 177 O ARG A 22 40.325 1.066 3.986 1.00 1.00 O ATOM 178 CB ARG A 22 39.403 -1.581 2.213 1.00 1.00 C ATOM 179 CG ARG A 22 38.849 -0.373 1.454 1.00 1.00 C ATOM 180 CD ARG A 22 37.733 -0.820 0.502 1.00 1.00 C ATOM 181 NE ARG A 22 37.344 0.287 -0.371 1.00 1.00 N ATOM 182 CZ ARG A 22 36.417 0.134 -1.317 1.00 1.00 C ATOM 183 NH1 ARG A 22 35.824 -1.018 -1.479 1.00 1.00 N ATOM 184 NH2 ARG A 22 36.101 1.141 -2.087 1.00 1.00 N ATOM 0 H ARG A 22 40.638 -3.176 3.613 1.00 1.00 H new ATOM 0 HA ARG A 22 41.346 -0.674 2.451 1.00 1.00 H new ATOM 0 HB2 ARG A 22 39.715 -2.353 1.509 1.00 1.00 H new ATOM 0 HB3 ARG A 22 38.625 -2.017 2.839 1.00 1.00 H new ATOM 0 HG2 ARG A 22 38.464 0.364 2.158 1.00 1.00 H new ATOM 0 HG3 ARG A 22 39.647 0.111 0.891 1.00 1.00 H new ATOM 0 HD2 ARG A 22 38.073 -1.664 -0.098 1.00 1.00 H new ATOM 0 HD3 ARG A 22 36.871 -1.162 1.075 1.00 1.00 H new ATOM 0 HE ARG A 22 37.792 1.196 -0.254 1.00 1.00 H new ATOM 0 HH11 ARG A 22 36.069 -1.806 -0.880 1.00 1.00 H new ATOM 0 HH12 ARG A 22 35.116 -1.129 -2.204 1.00 1.00 H new ATOM 0 HH21 ARG A 22 36.563 2.042 -1.964 1.00 1.00 H new ATOM 0 HH22 ARG A 22 35.392 1.026 -2.811 1.00 1.00 H new ATOM 198 N CYS A 23 39.525 -0.642 5.203 1.00 1.00 N ATOM 199 CA CYS A 23 39.029 0.207 6.296 1.00 1.00 C ATOM 200 C CYS A 23 39.918 0.055 7.522 1.00 1.00 C ATOM 201 O CYS A 23 40.981 -0.564 7.470 1.00 1.00 O ATOM 202 CB CYS A 23 37.590 -0.183 6.643 1.00 1.00 C ATOM 203 SG CYS A 23 36.548 0.001 5.174 1.00 1.00 S ATOM 0 H CYS A 23 39.359 -1.639 5.343 1.00 1.00 H new ATOM 0 HA CYS A 23 39.050 1.248 5.974 1.00 1.00 H new ATOM 0 HB2 CYS A 23 37.556 -1.212 7.000 1.00 1.00 H new ATOM 0 HB3 CYS A 23 37.215 0.447 7.450 1.00 1.00 H new ATOM 0 HG CYS A 23 35.325 -0.332 5.465 1.00 1.00 H new ATOM 208 N GLN A 24 39.497 0.628 8.644 1.00 1.00 N ATOM 209 CA GLN A 24 40.272 0.568 9.893 1.00 1.00 C ATOM 210 C GLN A 24 39.734 -0.510 10.833 1.00 1.00 C ATOM 211 O GLN A 24 40.453 -0.961 11.726 1.00 1.00 O ATOM 212 CB GLN A 24 40.227 1.933 10.593 1.00 1.00 C ATOM 213 CG GLN A 24 41.160 1.931 11.811 1.00 1.00 C ATOM 214 CD GLN A 24 41.251 3.331 12.410 1.00 1.00 C ATOM 215 OE1 GLN A 24 40.234 4.003 12.578 1.00 1.00 O ATOM 216 NE2 GLN A 24 42.418 3.813 12.747 1.00 1.00 N ATOM 0 H GLN A 24 38.620 1.143 8.721 1.00 1.00 H new ATOM 0 HA GLN A 24 41.301 0.313 9.641 1.00 1.00 H new ATOM 0 HB2 GLN A 24 40.526 2.717 9.897 1.00 1.00 H new ATOM 0 HB3 GLN A 24 39.207 2.156 10.906 1.00 1.00 H new ATOM 0 HG2 GLN A 24 40.790 1.231 12.560 1.00 1.00 H new ATOM 0 HG3 GLN A 24 42.152 1.589 11.517 1.00 1.00 H new ATOM 0 HE21 GLN A 24 43.260 3.255 12.607 1.00 1.00 H new ATOM 0 HE22 GLN A 24 42.487 4.748 13.150 1.00 1.00 H new ATOM 225 N ALA A 25 38.487 -0.931 10.640 1.00 1.00 N ATOM 226 CA ALA A 25 37.864 -1.954 11.477 1.00 1.00 C ATOM 227 C ALA A 25 38.728 -3.204 11.566 1.00 1.00 C ATOM 228 O ALA A 25 39.605 -3.443 10.735 1.00 1.00 O ATOM 229 CB ALA A 25 36.494 -2.326 10.908 1.00 1.00 C ATOM 0 H ALA A 25 37.881 -0.574 9.901 1.00 1.00 H new ATOM 0 HA ALA A 25 37.753 -1.542 12.480 1.00 1.00 H new ATOM 0 HB1 ALA A 25 36.034 -3.089 11.536 1.00 1.00 H new ATOM 0 HB2 ALA A 25 35.857 -1.442 10.886 1.00 1.00 H new ATOM 0 HB3 ALA A 25 36.613 -2.713 9.896 1.00 1.00 H new ATOM 235 N SER A 26 38.487 -4.019 12.587 1.00 1.00 N ATOM 236 CA SER A 26 39.244 -5.262 12.795 1.00 1.00 C ATOM 237 C SER A 26 38.319 -6.388 13.250 1.00 1.00 C ATOM 238 O SER A 26 37.347 -6.158 13.969 1.00 1.00 O ATOM 239 CB SER A 26 40.340 -5.034 13.836 1.00 1.00 C ATOM 240 OG SER A 26 41.201 -6.164 13.868 1.00 1.00 O ATOM 0 H SER A 26 37.770 -3.845 13.291 1.00 1.00 H new ATOM 0 HA SER A 26 39.700 -5.552 11.849 1.00 1.00 H new ATOM 0 HB2 SER A 26 40.908 -4.136 13.592 1.00 1.00 H new ATOM 0 HB3 SER A 26 39.896 -4.873 14.818 1.00 1.00 H new ATOM 0 HG SER A 26 42.057 -5.911 14.272 1.00 1.00 H new ATOM 246 N PHE A 27 38.617 -7.613 12.829 1.00 1.00 N ATOM 247 CA PHE A 27 37.801 -8.788 13.188 1.00 1.00 C ATOM 248 C PHE A 27 38.665 -9.954 13.673 1.00 1.00 C ATOM 249 O PHE A 27 39.831 -10.086 13.302 1.00 1.00 O ATOM 250 CB PHE A 27 36.977 -9.227 11.973 1.00 1.00 C ATOM 251 CG PHE A 27 36.006 -8.128 11.582 1.00 1.00 C ATOM 252 CD1 PHE A 27 34.754 -8.040 12.209 1.00 1.00 C ATOM 253 CD2 PHE A 27 36.353 -7.201 10.589 1.00 1.00 C ATOM 254 CE1 PHE A 27 33.855 -7.029 11.842 1.00 1.00 C ATOM 255 CE2 PHE A 27 35.453 -6.192 10.223 1.00 1.00 C ATOM 256 CZ PHE A 27 34.204 -6.106 10.850 1.00 1.00 C ATOM 0 H PHE A 27 39.419 -7.827 12.236 1.00 1.00 H new ATOM 0 HA PHE A 27 37.141 -8.501 14.007 1.00 1.00 H new ATOM 0 HB2 PHE A 27 37.639 -9.454 11.137 1.00 1.00 H new ATOM 0 HB3 PHE A 27 36.431 -10.141 12.204 1.00 1.00 H new ATOM 0 HD1 PHE A 27 34.483 -8.752 12.975 1.00 1.00 H new ATOM 0 HD2 PHE A 27 37.316 -7.265 10.105 1.00 1.00 H new ATOM 0 HE1 PHE A 27 32.892 -6.962 12.326 1.00 1.00 H new ATOM 0 HE2 PHE A 27 35.723 -5.480 9.457 1.00 1.00 H new ATOM 0 HZ PHE A 27 33.510 -5.328 10.568 1.00 1.00 H new ATOM 266 N ARG A 28 38.074 -10.806 14.503 1.00 1.00 N ATOM 267 CA ARG A 28 38.773 -11.973 15.048 1.00 1.00 C ATOM 268 C ARG A 28 38.472 -13.225 14.225 1.00 1.00 C ATOM 269 O ARG A 28 39.020 -14.294 14.487 1.00 1.00 O ATOM 270 CB ARG A 28 38.327 -12.203 16.494 1.00 1.00 C ATOM 271 CG ARG A 28 38.774 -11.031 17.370 1.00 1.00 C ATOM 272 CD ARG A 28 38.275 -11.250 18.800 1.00 1.00 C ATOM 273 NE ARG A 28 36.822 -11.152 18.835 1.00 1.00 N ATOM 274 CZ ARG A 28 36.139 -11.368 19.954 1.00 1.00 C ATOM 275 NH1 ARG A 28 36.766 -11.674 21.058 1.00 1.00 N ATOM 276 NH2 ARG A 28 34.839 -11.273 19.945 1.00 1.00 N ATOM 0 H ARG A 28 37.108 -10.713 14.817 1.00 1.00 H new ATOM 0 HA ARG A 28 39.845 -11.781 15.010 1.00 1.00 H new ATOM 0 HB2 ARG A 28 37.243 -12.308 16.537 1.00 1.00 H new ATOM 0 HB3 ARG A 28 38.752 -13.133 16.871 1.00 1.00 H new ATOM 0 HG2 ARG A 28 39.861 -10.949 17.360 1.00 1.00 H new ATOM 0 HG3 ARG A 28 38.380 -10.095 16.974 1.00 1.00 H new ATOM 0 HD2 ARG A 28 38.592 -12.229 19.160 1.00 1.00 H new ATOM 0 HD3 ARG A 28 38.715 -10.508 19.466 1.00 1.00 H new ATOM 0 HE ARG A 28 36.318 -10.912 17.981 1.00 1.00 H new ATOM 0 HH11 ARG A 28 37.783 -11.748 21.063 1.00 1.00 H new ATOM 0 HH12 ARG A 28 36.238 -11.839 21.915 1.00 1.00 H new ATOM 0 HH21 ARG A 28 34.351 -11.034 19.082 1.00 1.00 H new ATOM 0 HH22 ARG A 28 34.310 -11.438 20.801 1.00 1.00 H new ATOM 290 N TYR A 29 37.599 -13.093 13.229 1.00 1.00 N ATOM 291 CA TYR A 29 37.217 -14.231 12.372 1.00 1.00 C ATOM 292 C TYR A 29 37.286 -13.852 10.895 1.00 1.00 C ATOM 293 O TYR A 29 37.021 -12.713 10.512 1.00 1.00 O ATOM 294 CB TYR A 29 35.793 -14.667 12.716 1.00 1.00 C ATOM 295 CG TYR A 29 35.700 -14.960 14.201 1.00 1.00 C ATOM 296 CD1 TYR A 29 35.475 -13.910 15.098 1.00 1.00 C ATOM 297 CD2 TYR A 29 35.842 -16.271 14.680 1.00 1.00 C ATOM 298 CE1 TYR A 29 35.387 -14.164 16.470 1.00 1.00 C ATOM 299 CE2 TYR A 29 35.754 -16.526 16.056 1.00 1.00 C ATOM 300 CZ TYR A 29 35.526 -15.472 16.950 1.00 1.00 C ATOM 301 OH TYR A 29 35.440 -15.723 18.305 1.00 1.00 O ATOM 0 H TYR A 29 37.139 -12.214 12.990 1.00 1.00 H new ATOM 0 HA TYR A 29 37.915 -15.048 12.552 1.00 1.00 H new ATOM 0 HB2 TYR A 29 35.085 -13.884 12.444 1.00 1.00 H new ATOM 0 HB3 TYR A 29 35.524 -15.553 12.142 1.00 1.00 H new ATOM 0 HD1 TYR A 29 35.369 -12.900 14.729 1.00 1.00 H new ATOM 0 HD2 TYR A 29 36.019 -17.083 13.990 1.00 1.00 H new ATOM 0 HE1 TYR A 29 35.212 -13.351 17.160 1.00 1.00 H new ATOM 0 HE2 TYR A 29 35.862 -17.535 16.426 1.00 1.00 H new ATOM 0 HH TYR A 29 35.558 -16.682 18.468 1.00 1.00 H new ATOM 311 N LYS A 30 37.646 -14.822 10.062 1.00 1.00 N ATOM 312 CA LYS A 30 37.749 -14.593 8.622 1.00 1.00 C ATOM 313 C LYS A 30 36.374 -14.402 7.990 1.00 1.00 C ATOM 314 O LYS A 30 36.218 -13.616 7.056 1.00 1.00 O ATOM 315 CB LYS A 30 38.475 -15.765 7.953 1.00 1.00 C ATOM 316 CG LYS A 30 37.677 -17.069 8.136 1.00 1.00 C ATOM 317 CD LYS A 30 38.461 -18.269 7.540 1.00 1.00 C ATOM 318 CE LYS A 30 39.451 -18.835 8.570 1.00 1.00 C ATOM 319 NZ LYS A 30 38.695 -19.323 9.757 1.00 1.00 N ATOM 0 H LYS A 30 37.871 -15.772 10.356 1.00 1.00 H new ATOM 0 HA LYS A 30 38.321 -13.678 8.468 1.00 1.00 H new ATOM 0 HB2 LYS A 30 38.608 -15.559 6.891 1.00 1.00 H new ATOM 0 HB3 LYS A 30 39.470 -15.877 8.383 1.00 1.00 H new ATOM 0 HG2 LYS A 30 37.486 -17.241 9.195 1.00 1.00 H new ATOM 0 HG3 LYS A 30 36.707 -16.981 7.647 1.00 1.00 H new ATOM 0 HD2 LYS A 30 37.764 -19.048 7.231 1.00 1.00 H new ATOM 0 HD3 LYS A 30 38.999 -17.951 6.647 1.00 1.00 H new ATOM 0 HE2 LYS A 30 40.026 -19.649 8.130 1.00 1.00 H new ATOM 0 HE3 LYS A 30 40.164 -18.066 8.868 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 39.001 -20.289 9.990 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 38.879 -18.697 10.567 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 37.677 -19.324 9.544 1.00 1.00 H new ATOM 333 N GLY A 31 35.371 -15.115 8.492 1.00 1.00 N ATOM 334 CA GLY A 31 34.014 -15.014 7.966 1.00 1.00 C ATOM 335 C GLY A 31 33.455 -13.627 8.222 1.00 1.00 C ATOM 336 O GLY A 31 32.745 -13.061 7.390 1.00 1.00 O ATOM 0 H GLY A 31 35.473 -15.772 9.266 1.00 1.00 H new ATOM 0 HA2 GLY A 31 34.014 -15.222 6.896 1.00 1.00 H new ATOM 0 HA3 GLY A 31 33.377 -15.763 8.436 1.00 1.00 H new ATOM 340 N ASN A 32 33.782 -13.075 9.385 1.00 1.00 N ATOM 341 CA ASN A 32 33.320 -11.752 9.750 1.00 1.00 C ATOM 342 C ASN A 32 33.896 -10.730 8.777 1.00 1.00 C ATOM 343 O ASN A 32 33.218 -9.783 8.378 1.00 1.00 O ATOM 344 CB ASN A 32 33.757 -11.422 11.184 1.00 1.00 C ATOM 345 CG ASN A 32 32.973 -12.274 12.177 1.00 1.00 C ATOM 346 OD1 ASN A 32 31.955 -12.866 11.820 1.00 1.00 O ATOM 347 ND2 ASN A 32 33.383 -12.369 13.412 1.00 1.00 N ATOM 0 H ASN A 32 34.366 -13.528 10.088 1.00 1.00 H new ATOM 0 HA ASN A 32 32.232 -11.721 9.701 1.00 1.00 H new ATOM 0 HB2 ASN A 32 34.825 -11.605 11.299 1.00 1.00 H new ATOM 0 HB3 ASN A 32 33.591 -10.364 11.389 1.00 1.00 H new ATOM 0 HD21 ASN A 32 32.860 -12.934 14.081 1.00 1.00 H new ATOM 0 HD22 ASN A 32 34.227 -11.879 13.708 1.00 1.00 H new ATOM 354 N LEU A 33 35.153 -10.927 8.395 1.00 1.00 N ATOM 355 CA LEU A 33 35.821 -10.027 7.474 1.00 1.00 C ATOM 356 C LEU A 33 35.087 -10.031 6.137 1.00 1.00 C ATOM 357 O LEU A 33 34.862 -8.985 5.530 1.00 1.00 O ATOM 358 CB LEU A 33 37.292 -10.473 7.288 1.00 1.00 C ATOM 359 CG LEU A 33 38.206 -9.258 7.023 1.00 1.00 C ATOM 360 CD1 LEU A 33 39.630 -9.740 6.714 1.00 1.00 C ATOM 361 CD2 LEU A 33 37.673 -8.427 5.841 1.00 1.00 C ATOM 0 H LEU A 33 35.728 -11.707 8.713 1.00 1.00 H new ATOM 0 HA LEU A 33 35.812 -9.014 7.876 1.00 1.00 H new ATOM 0 HB2 LEU A 33 37.632 -11.001 8.179 1.00 1.00 H new ATOM 0 HB3 LEU A 33 37.361 -11.174 6.456 1.00 1.00 H new ATOM 0 HG LEU A 33 38.218 -8.630 7.914 1.00 1.00 H new ATOM 0 HD11 LEU A 33 40.273 -8.880 6.527 1.00 1.00 H new ATOM 0 HD12 LEU A 33 40.016 -10.304 7.563 1.00 1.00 H new ATOM 0 HD13 LEU A 33 39.614 -10.379 5.831 1.00 1.00 H new ATOM 0 HD21 LEU A 33 38.331 -7.575 5.670 1.00 1.00 H new ATOM 0 HD22 LEU A 33 37.642 -9.047 4.945 1.00 1.00 H new ATOM 0 HD23 LEU A 33 36.669 -8.070 6.071 1.00 1.00 H new ATOM 373 N ALA A 34 34.710 -11.220 5.678 1.00 1.00 N ATOM 374 CA ALA A 34 33.993 -11.359 4.422 1.00 1.00 C ATOM 375 C ALA A 34 32.612 -10.755 4.562 1.00 1.00 C ATOM 376 O ALA A 34 32.094 -10.134 3.634 1.00 1.00 O ATOM 377 CB ALA A 34 33.892 -12.836 4.032 1.00 1.00 C ATOM 0 H ALA A 34 34.891 -12.100 6.160 1.00 1.00 H new ATOM 0 HA ALA A 34 34.535 -10.833 3.636 1.00 1.00 H new ATOM 0 HB1 ALA A 34 33.353 -12.927 3.089 1.00 1.00 H new ATOM 0 HB2 ALA A 34 34.893 -13.252 3.919 1.00 1.00 H new ATOM 0 HB3 ALA A 34 33.358 -13.382 4.810 1.00 1.00 H new ATOM 383 N SER A 35 32.009 -10.927 5.735 1.00 1.00 N ATOM 384 CA SER A 35 30.690 -10.377 5.996 1.00 1.00 C ATOM 385 C SER A 35 30.737 -8.860 5.884 1.00 1.00 C ATOM 386 O SER A 35 29.818 -8.231 5.362 1.00 1.00 O ATOM 387 CB SER A 35 30.217 -10.778 7.390 1.00 1.00 C ATOM 388 OG SER A 35 28.920 -10.243 7.615 1.00 1.00 O ATOM 0 H SER A 35 32.415 -11.442 6.516 1.00 1.00 H new ATOM 0 HA SER A 35 29.990 -10.773 5.260 1.00 1.00 H new ATOM 0 HB2 SER A 35 30.196 -11.864 7.482 1.00 1.00 H new ATOM 0 HB3 SER A 35 30.912 -10.408 8.144 1.00 1.00 H new ATOM 0 HG SER A 35 28.611 -10.499 8.509 1.00 1.00 H new ATOM 394 N HIS A 36 31.822 -8.270 6.375 1.00 1.00 N ATOM 395 CA HIS A 36 32.002 -6.819 6.330 1.00 1.00 C ATOM 396 C HIS A 36 32.148 -6.333 4.888 1.00 1.00 C ATOM 397 O HIS A 36 31.687 -5.244 4.545 1.00 1.00 O ATOM 398 CB HIS A 36 33.249 -6.436 7.152 1.00 1.00 C ATOM 399 CG HIS A 36 33.665 -5.015 6.856 1.00 1.00 C ATOM 400 ND1 HIS A 36 33.303 -3.947 7.658 1.00 1.00 N ATOM 401 CD2 HIS A 36 34.411 -4.485 5.837 1.00 1.00 C ATOM 402 CE1 HIS A 36 33.828 -2.833 7.111 1.00 1.00 C ATOM 403 NE2 HIS A 36 34.516 -3.103 5.997 1.00 1.00 N ATOM 0 H HIS A 36 32.594 -8.775 6.811 1.00 1.00 H new ATOM 0 HA HIS A 36 31.122 -6.339 6.758 1.00 1.00 H new ATOM 0 HB2 HIS A 36 33.037 -6.545 8.216 1.00 1.00 H new ATOM 0 HB3 HIS A 36 34.068 -7.116 6.919 1.00 1.00 H new ATOM 0 HD2 HIS A 36 34.852 -5.052 5.030 1.00 1.00 H new ATOM 0 HE1 HIS A 36 33.708 -1.842 7.523 1.00 1.00 H new ATOM 0 HE2 HIS A 36 35.010 -2.443 5.396 1.00 1.00 H new ATOM 411 N LYS A 37 32.795 -7.134 4.047 1.00 1.00 N ATOM 412 CA LYS A 37 33.006 -6.756 2.644 1.00 1.00 C ATOM 413 C LYS A 37 31.747 -6.129 2.034 1.00 1.00 C ATOM 414 O LYS A 37 31.811 -5.349 1.084 1.00 1.00 O ATOM 415 CB LYS A 37 33.437 -8.006 1.835 1.00 1.00 C ATOM 416 CG LYS A 37 32.227 -8.678 1.148 1.00 1.00 C ATOM 417 CD LYS A 37 32.619 -10.052 0.614 1.00 1.00 C ATOM 418 CE LYS A 37 31.381 -10.710 0.001 1.00 1.00 C ATOM 419 NZ LYS A 37 30.900 -9.894 -1.152 1.00 1.00 N ATOM 0 H LYS A 37 33.181 -8.042 4.304 1.00 1.00 H new ATOM 0 HA LYS A 37 33.794 -6.004 2.603 1.00 1.00 H new ATOM 0 HB2 LYS A 37 34.171 -7.719 1.082 1.00 1.00 H new ATOM 0 HB3 LYS A 37 33.924 -8.721 2.499 1.00 1.00 H new ATOM 0 HG2 LYS A 37 31.406 -8.777 1.858 1.00 1.00 H new ATOM 0 HG3 LYS A 37 31.869 -8.051 0.331 1.00 1.00 H new ATOM 0 HD2 LYS A 37 33.406 -9.956 -0.134 1.00 1.00 H new ATOM 0 HD3 LYS A 37 33.017 -10.671 1.418 1.00 1.00 H new ATOM 0 HE2 LYS A 37 31.620 -11.721 -0.330 1.00 1.00 H new ATOM 0 HE3 LYS A 37 30.595 -10.798 0.751 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 30.313 -10.485 -1.774 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 30.336 -9.095 -0.800 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 31.716 -9.533 -1.686 1.00 1.00 H new ATOM 552 N TYR A 46 33.756 -13.324 -5.297 1.00 1.00 N ATOM 553 CA TYR A 46 34.889 -13.612 -4.397 1.00 1.00 C ATOM 554 C TYR A 46 36.179 -12.989 -4.922 1.00 1.00 C ATOM 555 O TYR A 46 36.403 -12.890 -6.129 1.00 1.00 O ATOM 556 CB TYR A 46 35.062 -15.131 -4.265 1.00 1.00 C ATOM 557 CG TYR A 46 33.704 -15.761 -4.054 1.00 1.00 C ATOM 558 CD1 TYR A 46 33.148 -15.815 -2.771 1.00 1.00 C ATOM 559 CD2 TYR A 46 32.997 -16.284 -5.147 1.00 1.00 C ATOM 560 CE1 TYR A 46 31.888 -16.392 -2.579 1.00 1.00 C ATOM 561 CE2 TYR A 46 31.735 -16.859 -4.953 1.00 1.00 C ATOM 562 CZ TYR A 46 31.180 -16.912 -3.669 1.00 1.00 C ATOM 563 OH TYR A 46 29.938 -17.481 -3.477 1.00 1.00 O ATOM 0 HA TYR A 46 34.675 -13.177 -3.421 1.00 1.00 H new ATOM 0 HB2 TYR A 46 35.531 -15.537 -5.162 1.00 1.00 H new ATOM 0 HB3 TYR A 46 35.720 -15.364 -3.428 1.00 1.00 H new ATOM 0 HD1 TYR A 46 33.691 -15.411 -1.929 1.00 1.00 H new ATOM 0 HD2 TYR A 46 33.426 -16.243 -6.137 1.00 1.00 H new ATOM 0 HE1 TYR A 46 31.461 -16.436 -1.588 1.00 1.00 H new ATOM 0 HE2 TYR A 46 31.190 -17.262 -5.794 1.00 1.00 H new ATOM 0 HH TYR A 46 29.584 -17.791 -4.337 1.00 1.00 H new ATOM 573 N ARG A 47 37.036 -12.565 -3.999 1.00 1.00 N ATOM 574 CA ARG A 47 38.320 -11.948 -4.344 1.00 1.00 C ATOM 575 C ARG A 47 39.407 -12.451 -3.400 1.00 1.00 C ATOM 576 O ARG A 47 39.181 -12.609 -2.200 1.00 1.00 O ATOM 577 CB ARG A 47 38.210 -10.421 -4.261 1.00 1.00 C ATOM 578 CG ARG A 47 39.533 -9.778 -4.702 1.00 1.00 C ATOM 579 CD ARG A 47 39.380 -8.255 -4.747 1.00 1.00 C ATOM 580 NE ARG A 47 38.466 -7.866 -5.818 1.00 1.00 N ATOM 581 CZ ARG A 47 38.103 -6.596 -5.986 1.00 1.00 C ATOM 582 NH1 ARG A 47 38.564 -5.671 -5.186 1.00 1.00 N ATOM 583 NH2 ARG A 47 37.289 -6.272 -6.954 1.00 1.00 N ATOM 0 H ARG A 47 36.866 -12.637 -2.996 1.00 1.00 H new ATOM 0 HA ARG A 47 38.584 -12.224 -5.365 1.00 1.00 H new ATOM 0 HB2 ARG A 47 37.396 -10.071 -4.896 1.00 1.00 H new ATOM 0 HB3 ARG A 47 37.971 -10.120 -3.241 1.00 1.00 H new ATOM 0 HG2 ARG A 47 40.330 -10.052 -4.010 1.00 1.00 H new ATOM 0 HG3 ARG A 47 39.821 -10.153 -5.684 1.00 1.00 H new ATOM 0 HD2 ARG A 47 39.004 -7.893 -3.790 1.00 1.00 H new ATOM 0 HD3 ARG A 47 40.353 -7.790 -4.904 1.00 1.00 H new ATOM 0 HE ARG A 47 38.100 -8.580 -6.448 1.00 1.00 H new ATOM 0 HH11 ARG A 47 39.203 -5.921 -4.431 1.00 1.00 H new ATOM 0 HH12 ARG A 47 38.285 -4.699 -5.316 1.00 1.00 H new ATOM 0 HH21 ARG A 47 36.931 -6.992 -7.582 1.00 1.00 H new ATOM 0 HH22 ARG A 47 37.011 -5.299 -7.082 1.00 1.00 H new ATOM 597 N CYS A 48 40.597 -12.702 -3.935 1.00 1.00 N ATOM 598 CA CYS A 48 41.713 -13.200 -3.128 1.00 1.00 C ATOM 599 C CYS A 48 42.372 -12.060 -2.342 1.00 1.00 C ATOM 600 O CYS A 48 42.966 -11.145 -2.912 1.00 1.00 O ATOM 601 CB CYS A 48 42.740 -13.875 -4.048 1.00 1.00 C ATOM 602 SG CYS A 48 44.280 -14.167 -3.160 1.00 1.00 S ATOM 0 H CYS A 48 40.817 -12.570 -4.922 1.00 1.00 H new ATOM 0 HA CYS A 48 41.333 -13.926 -2.409 1.00 1.00 H new ATOM 0 HB2 CYS A 48 42.341 -14.820 -4.418 1.00 1.00 H new ATOM 0 HB3 CYS A 48 42.928 -13.246 -4.918 1.00 1.00 H new ATOM 0 HG CYS A 48 45.287 -13.912 -3.942 1.00 1.00 H new ATOM 607 N ASN A 49 42.266 -12.132 -1.020 1.00 1.00 N ATOM 608 CA ASN A 49 42.850 -11.122 -0.141 1.00 1.00 C ATOM 609 C ASN A 49 44.379 -11.133 -0.225 1.00 1.00 C ATOM 610 O ASN A 49 45.026 -10.092 -0.106 1.00 1.00 O ATOM 611 CB ASN A 49 42.414 -11.377 1.305 1.00 1.00 C ATOM 612 CG ASN A 49 42.886 -12.754 1.762 1.00 1.00 C ATOM 613 OD1 ASN A 49 42.763 -13.732 1.025 1.00 1.00 O ATOM 614 ND2 ASN A 49 43.424 -12.890 2.945 1.00 1.00 N ATOM 0 H ASN A 49 41.779 -12.883 -0.530 1.00 1.00 H new ATOM 0 HA ASN A 49 42.495 -10.144 -0.466 1.00 1.00 H new ATOM 0 HB2 ASN A 49 42.826 -10.608 1.958 1.00 1.00 H new ATOM 0 HB3 ASN A 49 41.329 -11.312 1.382 1.00 1.00 H new ATOM 0 HD21 ASN A 49 43.742 -13.807 3.258 1.00 1.00 H new ATOM 0 HD22 ASN A 49 43.526 -12.079 3.555 1.00 1.00 H new ATOM 621 N ILE A 50 44.948 -12.316 -0.433 1.00 1.00 N ATOM 622 CA ILE A 50 46.402 -12.491 -0.519 1.00 1.00 C ATOM 623 C ILE A 50 46.976 -11.735 -1.715 1.00 1.00 C ATOM 624 O ILE A 50 48.016 -11.082 -1.614 1.00 1.00 O ATOM 625 CB ILE A 50 46.732 -13.987 -0.641 1.00 1.00 C ATOM 626 CG1 ILE A 50 46.041 -14.781 0.494 1.00 1.00 C ATOM 627 CG2 ILE A 50 48.251 -14.191 -0.561 1.00 1.00 C ATOM 628 CD1 ILE A 50 45.997 -16.267 0.132 1.00 1.00 C ATOM 0 H ILE A 50 44.420 -13.181 -0.547 1.00 1.00 H new ATOM 0 HA ILE A 50 46.853 -12.086 0.387 1.00 1.00 H new ATOM 0 HB ILE A 50 46.367 -14.351 -1.601 1.00 1.00 H new ATOM 0 HG12 ILE A 50 46.582 -14.641 1.430 1.00 1.00 H new ATOM 0 HG13 ILE A 50 45.030 -14.405 0.650 1.00 1.00 H new ATOM 0 HG21 ILE A 50 48.481 -15.253 -0.648 1.00 1.00 H new ATOM 0 HG22 ILE A 50 48.734 -13.648 -1.373 1.00 1.00 H new ATOM 0 HG23 ILE A 50 48.618 -13.817 0.395 1.00 1.00 H new ATOM 0 HD11 ILE A 50 45.510 -16.822 0.933 1.00 1.00 H new ATOM 0 HD12 ILE A 50 45.437 -16.400 -0.794 1.00 1.00 H new ATOM 0 HD13 ILE A 50 47.013 -16.639 -0.002 1.00 1.00 H new ATOM 640 N CYS A 51 46.304 -11.817 -2.858 1.00 1.00 N ATOM 641 CA CYS A 51 46.755 -11.135 -4.086 1.00 1.00 C ATOM 642 C CYS A 51 45.744 -10.074 -4.509 1.00 1.00 C ATOM 643 O CYS A 51 46.016 -8.878 -4.410 1.00 1.00 O ATOM 644 CB CYS A 51 46.934 -12.159 -5.217 1.00 1.00 C ATOM 645 SG CYS A 51 47.860 -13.580 -4.596 1.00 1.00 S ATOM 0 H CYS A 51 45.441 -12.349 -2.969 1.00 1.00 H new ATOM 0 HA CYS A 51 47.710 -10.650 -3.883 1.00 1.00 H new ATOM 0 HB2 CYS A 51 45.961 -12.479 -5.590 1.00 1.00 H new ATOM 0 HB3 CYS A 51 47.463 -11.704 -6.055 1.00 1.00 H new ATOM 0 HG CYS A 51 47.279 -14.678 -4.979 1.00 1.00 H new ATOM 650 N GLY A 52 44.581 -10.503 -4.985 1.00 1.00 N ATOM 651 CA GLY A 52 43.529 -9.577 -5.424 1.00 1.00 C ATOM 652 C GLY A 52 42.779 -10.100 -6.652 1.00 1.00 C ATOM 653 O GLY A 52 42.032 -9.352 -7.283 1.00 1.00 O ATOM 0 H GLY A 52 44.337 -11.489 -5.079 1.00 1.00 H new ATOM 0 HA2 GLY A 52 42.823 -9.418 -4.609 1.00 1.00 H new ATOM 0 HA3 GLY A 52 43.972 -8.608 -5.655 1.00 1.00 H new ATOM 657 N ALA A 53 42.962 -11.370 -6.996 1.00 1.00 N ATOM 658 CA ALA A 53 42.297 -11.958 -8.159 1.00 1.00 C ATOM 659 C ALA A 53 40.801 -12.120 -7.928 1.00 1.00 C ATOM 660 O ALA A 53 40.357 -12.532 -6.857 1.00 1.00 O ATOM 661 CB ALA A 53 42.924 -13.322 -8.466 1.00 1.00 C ATOM 0 H ALA A 53 43.566 -12.015 -6.487 1.00 1.00 H new ATOM 0 HA ALA A 53 42.432 -11.284 -9.005 1.00 1.00 H new ATOM 0 HB1 ALA A 53 42.430 -13.763 -9.332 1.00 1.00 H new ATOM 0 HB2 ALA A 53 43.985 -13.195 -8.679 1.00 1.00 H new ATOM 0 HB3 ALA A 53 42.803 -13.980 -7.606 1.00 1.00 H new ATOM 667 N GLN A 54 40.016 -11.795 -8.950 1.00 1.00 N ATOM 668 CA GLN A 54 38.556 -11.906 -8.880 1.00 1.00 C ATOM 669 C GLN A 54 38.107 -13.264 -9.413 1.00 1.00 C ATOM 670 O GLN A 54 38.694 -13.808 -10.348 1.00 1.00 O ATOM 671 CB GLN A 54 37.912 -10.787 -9.702 1.00 1.00 C ATOM 672 CG GLN A 54 38.286 -9.418 -9.112 1.00 1.00 C ATOM 673 CD GLN A 54 39.752 -9.104 -9.398 1.00 1.00 C ATOM 674 OE1 GLN A 54 40.354 -9.712 -10.283 1.00 1.00 O ATOM 675 NE2 GLN A 54 40.362 -8.186 -8.703 1.00 1.00 N ATOM 0 H GLN A 54 40.366 -11.450 -9.844 1.00 1.00 H new ATOM 0 HA GLN A 54 38.243 -11.814 -7.840 1.00 1.00 H new ATOM 0 HB2 GLN A 54 38.244 -10.848 -10.738 1.00 1.00 H new ATOM 0 HB3 GLN A 54 36.829 -10.906 -9.707 1.00 1.00 H new ATOM 0 HG2 GLN A 54 37.650 -8.643 -9.540 1.00 1.00 H new ATOM 0 HG3 GLN A 54 38.109 -9.417 -8.036 1.00 1.00 H new ATOM 0 HE21 GLN A 54 39.861 -7.684 -7.970 1.00 1.00 H new ATOM 0 HE22 GLN A 54 41.341 -7.970 -8.892 1.00 1.00 H new ATOM 684 N PHE A 55 37.062 -13.822 -8.809 1.00 1.00 N ATOM 685 CA PHE A 55 36.545 -15.139 -9.228 1.00 1.00 C ATOM 686 C PHE A 55 35.027 -15.144 -9.339 1.00 1.00 C ATOM 687 O PHE A 55 34.315 -14.565 -8.518 1.00 1.00 O ATOM 688 CB PHE A 55 36.972 -16.193 -8.213 1.00 1.00 C ATOM 689 CG PHE A 55 38.485 -16.216 -8.130 1.00 1.00 C ATOM 690 CD1 PHE A 55 39.222 -17.054 -8.973 1.00 1.00 C ATOM 691 CD2 PHE A 55 39.146 -15.398 -7.205 1.00 1.00 C ATOM 692 CE1 PHE A 55 40.619 -17.076 -8.893 1.00 1.00 C ATOM 693 CE2 PHE A 55 40.543 -15.421 -7.123 1.00 1.00 C ATOM 694 CZ PHE A 55 41.280 -16.260 -7.968 1.00 1.00 C ATOM 0 H PHE A 55 36.554 -13.395 -8.034 1.00 1.00 H new ATOM 0 HA PHE A 55 36.957 -15.361 -10.212 1.00 1.00 H new ATOM 0 HB2 PHE A 55 36.545 -15.969 -7.236 1.00 1.00 H new ATOM 0 HB3 PHE A 55 36.596 -17.173 -8.508 1.00 1.00 H new ATOM 0 HD1 PHE A 55 38.713 -17.685 -9.686 1.00 1.00 H new ATOM 0 HD2 PHE A 55 38.578 -14.749 -6.555 1.00 1.00 H new ATOM 0 HE1 PHE A 55 41.187 -17.723 -9.545 1.00 1.00 H new ATOM 0 HE2 PHE A 55 41.053 -14.792 -6.408 1.00 1.00 H new ATOM 0 HZ PHE A 55 42.358 -16.277 -7.906 1.00 1.00 H new ATOM 704 N ASN A 56 34.519 -15.818 -10.366 1.00 1.00 N ATOM 705 CA ASN A 56 33.071 -15.909 -10.584 1.00 1.00 C ATOM 706 C ASN A 56 32.520 -17.158 -9.901 1.00 1.00 C ATOM 707 O ASN A 56 31.334 -17.472 -9.993 1.00 1.00 O ATOM 708 CB ASN A 56 32.774 -15.972 -12.085 1.00 1.00 C ATOM 709 CG ASN A 56 33.309 -14.720 -12.773 1.00 1.00 C ATOM 710 OD1 ASN A 56 33.640 -14.756 -13.959 1.00 1.00 O ATOM 711 ND2 ASN A 56 33.414 -13.607 -12.099 1.00 1.00 N ATOM 0 H ASN A 56 35.082 -16.309 -11.060 1.00 1.00 H new ATOM 0 HA ASN A 56 32.593 -15.027 -10.159 1.00 1.00 H new ATOM 0 HB2 ASN A 56 33.234 -16.860 -12.519 1.00 1.00 H new ATOM 0 HB3 ASN A 56 31.700 -16.057 -12.249 1.00 1.00 H new ATOM 0 HD21 ASN A 56 33.770 -12.767 -12.554 1.00 1.00 H new ATOM 0 HD22 ASN A 56 33.140 -13.578 -11.117 1.00 1.00 H new ATOM 718 N ARG A 57 33.388 -17.881 -9.200 1.00 1.00 N ATOM 719 CA ARG A 57 32.979 -19.096 -8.493 1.00 1.00 C ATOM 720 C ARG A 57 34.080 -19.546 -7.510 1.00 1.00 C ATOM 721 O ARG A 57 35.263 -19.343 -7.784 1.00 1.00 O ATOM 722 CB ARG A 57 32.685 -20.218 -9.504 1.00 1.00 C ATOM 723 CG ARG A 57 33.822 -20.316 -10.530 1.00 1.00 C ATOM 724 CD ARG A 57 33.541 -21.473 -11.497 1.00 1.00 C ATOM 725 NE ARG A 57 32.421 -21.133 -12.376 1.00 1.00 N ATOM 726 CZ ARG A 57 32.579 -20.336 -13.433 1.00 1.00 C ATOM 727 NH1 ARG A 57 33.757 -19.843 -13.710 1.00 1.00 N ATOM 728 NH2 ARG A 57 31.557 -20.051 -14.192 1.00 1.00 N ATOM 0 H ARG A 57 34.377 -17.650 -9.105 1.00 1.00 H new ATOM 0 HA ARG A 57 32.074 -18.880 -7.925 1.00 1.00 H new ATOM 0 HB2 ARG A 57 32.573 -21.168 -8.982 1.00 1.00 H new ATOM 0 HB3 ARG A 57 31.742 -20.021 -10.013 1.00 1.00 H new ATOM 0 HG2 ARG A 57 33.910 -19.380 -11.082 1.00 1.00 H new ATOM 0 HG3 ARG A 57 34.772 -20.476 -10.021 1.00 1.00 H new ATOM 0 HD2 ARG A 57 34.430 -21.684 -12.092 1.00 1.00 H new ATOM 0 HD3 ARG A 57 33.311 -22.379 -10.936 1.00 1.00 H new ATOM 0 HE ARG A 57 31.497 -21.515 -12.175 1.00 1.00 H new ATOM 0 HH11 ARG A 57 34.556 -20.068 -13.117 1.00 1.00 H new ATOM 0 HH12 ARG A 57 33.877 -19.233 -14.519 1.00 1.00 H new ATOM 0 HH21 ARG A 57 30.638 -20.438 -13.977 1.00 1.00 H new ATOM 0 HH22 ARG A 57 31.677 -19.441 -15.001 1.00 1.00 H new ATOM 742 N PRO A 58 33.734 -20.141 -6.401 1.00 1.00 N ATOM 743 CA PRO A 58 34.743 -20.608 -5.398 1.00 1.00 C ATOM 744 C PRO A 58 35.601 -21.750 -5.941 1.00 1.00 C ATOM 745 O PRO A 58 36.744 -21.930 -5.521 1.00 1.00 O ATOM 746 CB PRO A 58 33.895 -21.057 -4.185 1.00 1.00 C ATOM 747 CG PRO A 58 32.541 -21.374 -4.751 1.00 1.00 C ATOM 748 CD PRO A 58 32.355 -20.442 -5.959 1.00 1.00 C ATOM 0 HA PRO A 58 35.456 -19.825 -5.138 1.00 1.00 H new ATOM 0 HB2 PRO A 58 34.333 -21.929 -3.699 1.00 1.00 H new ATOM 0 HB3 PRO A 58 33.834 -20.270 -3.434 1.00 1.00 H new ATOM 0 HG2 PRO A 58 32.480 -22.420 -5.053 1.00 1.00 H new ATOM 0 HG3 PRO A 58 31.760 -21.210 -4.008 1.00 1.00 H new ATOM 0 HD2 PRO A 58 31.780 -20.924 -6.749 1.00 1.00 H new ATOM 0 HD3 PRO A 58 31.818 -19.534 -5.683 1.00 1.00 H new ATOM 756 N ALA A 59 35.048 -22.518 -6.873 1.00 1.00 N ATOM 757 CA ALA A 59 35.768 -23.635 -7.462 1.00 1.00 C ATOM 758 C ALA A 59 37.079 -23.154 -8.061 1.00 1.00 C ATOM 759 O ALA A 59 38.130 -23.755 -7.840 1.00 1.00 O ATOM 760 CB ALA A 59 34.913 -24.292 -8.545 1.00 1.00 C ATOM 0 H ALA A 59 34.104 -22.386 -7.235 1.00 1.00 H new ATOM 0 HA ALA A 59 35.982 -24.367 -6.683 1.00 1.00 H new ATOM 0 HB1 ALA A 59 35.459 -25.128 -8.982 1.00 1.00 H new ATOM 0 HB2 ALA A 59 33.984 -24.655 -8.105 1.00 1.00 H new ATOM 0 HB3 ALA A 59 34.685 -23.562 -9.322 1.00 1.00 H new ATOM 766 N ASN A 60 37.024 -22.063 -8.817 1.00 1.00 N ATOM 767 CA ASN A 60 38.212 -21.500 -9.432 1.00 1.00 C ATOM 768 C ASN A 60 39.161 -20.988 -8.356 1.00 1.00 C ATOM 769 O ASN A 60 40.377 -21.137 -8.475 1.00 1.00 O ATOM 770 CB ASN A 60 37.824 -20.357 -10.376 1.00 1.00 C ATOM 771 CG ASN A 60 37.096 -20.918 -11.593 1.00 1.00 C ATOM 772 OD1 ASN A 60 37.200 -22.109 -11.885 1.00 1.00 O ATOM 773 ND2 ASN A 60 36.359 -20.130 -12.325 1.00 1.00 N ATOM 0 H ASN A 60 36.164 -21.552 -9.017 1.00 1.00 H new ATOM 0 HA ASN A 60 38.715 -22.277 -10.008 1.00 1.00 H new ATOM 0 HB2 ASN A 60 37.185 -19.644 -9.855 1.00 1.00 H new ATOM 0 HB3 ASN A 60 38.715 -19.815 -10.692 1.00 1.00 H new ATOM 0 HD21 ASN A 60 35.869 -20.501 -13.139 1.00 1.00 H new ATOM 0 HD22 ASN A 60 36.272 -19.143 -12.083 1.00 1.00 H new ATOM 780 N LEU A 61 38.615 -20.389 -7.303 1.00 1.00 N ATOM 781 CA LEU A 61 39.433 -19.860 -6.220 1.00 1.00 C ATOM 782 C LEU A 61 40.170 -21.011 -5.546 1.00 1.00 C ATOM 783 O LEU A 61 41.383 -20.953 -5.342 1.00 1.00 O ATOM 784 CB LEU A 61 38.528 -19.110 -5.198 1.00 1.00 C ATOM 785 CG LEU A 61 39.236 -17.866 -4.611 1.00 1.00 C ATOM 786 CD1 LEU A 61 38.238 -17.027 -3.809 1.00 1.00 C ATOM 787 CD2 LEU A 61 40.385 -18.282 -3.694 1.00 1.00 C ATOM 0 H LEU A 61 37.611 -20.258 -7.177 1.00 1.00 H new ATOM 0 HA LEU A 61 40.164 -19.154 -6.614 1.00 1.00 H new ATOM 0 HB2 LEU A 61 37.603 -18.805 -5.687 1.00 1.00 H new ATOM 0 HB3 LEU A 61 38.253 -19.788 -4.390 1.00 1.00 H new ATOM 0 HG LEU A 61 39.633 -17.279 -5.439 1.00 1.00 H new ATOM 0 HD11 LEU A 61 38.744 -16.153 -3.399 1.00 1.00 H new ATOM 0 HD12 LEU A 61 37.427 -16.704 -4.462 1.00 1.00 H new ATOM 0 HD13 LEU A 61 37.831 -17.626 -2.994 1.00 1.00 H new ATOM 0 HD21 LEU A 61 40.870 -17.392 -3.292 1.00 1.00 H new ATOM 0 HD22 LEU A 61 39.996 -18.886 -2.874 1.00 1.00 H new ATOM 0 HD23 LEU A 61 41.110 -18.865 -4.261 1.00 1.00 H new ATOM 799 N LYS A 62 39.436 -22.065 -5.202 1.00 1.00 N ATOM 800 CA LYS A 62 40.024 -23.238 -4.555 1.00 1.00 C ATOM 801 C LYS A 62 41.306 -23.630 -5.273 1.00 1.00 C ATOM 802 O LYS A 62 42.325 -23.937 -4.655 1.00 1.00 O ATOM 803 CB LYS A 62 39.026 -24.406 -4.613 1.00 1.00 C ATOM 804 CG LYS A 62 37.837 -24.168 -3.641 1.00 1.00 C ATOM 805 CD LYS A 62 38.170 -24.680 -2.215 1.00 1.00 C ATOM 806 CE LYS A 62 37.936 -26.196 -2.117 1.00 1.00 C ATOM 807 NZ LYS A 62 38.246 -26.649 -0.732 1.00 1.00 N ATOM 0 H LYS A 62 38.431 -22.133 -5.360 1.00 1.00 H new ATOM 0 HA LYS A 62 40.251 -23.002 -3.515 1.00 1.00 H new ATOM 0 HB2 LYS A 62 38.652 -24.520 -5.630 1.00 1.00 H new ATOM 0 HB3 LYS A 62 39.533 -25.336 -4.354 1.00 1.00 H new ATOM 0 HG2 LYS A 62 37.602 -23.104 -3.603 1.00 1.00 H new ATOM 0 HG3 LYS A 62 36.949 -24.678 -4.016 1.00 1.00 H new ATOM 0 HD2 LYS A 62 39.208 -24.450 -1.973 1.00 1.00 H new ATOM 0 HD3 LYS A 62 37.550 -24.163 -1.483 1.00 1.00 H new ATOM 0 HE2 LYS A 62 36.902 -26.434 -2.368 1.00 1.00 H new ATOM 0 HE3 LYS A 62 38.567 -26.721 -2.834 1.00 1.00 H new ATOM 0 HZ1 LYS A 62 38.090 -27.675 -0.659 1.00 1.00 H new ATOM 0 HZ2 LYS A 62 39.239 -26.434 -0.510 1.00 1.00 H new ATOM 0 HZ3 LYS A 62 37.626 -26.155 -0.058 1.00 1.00 H new ATOM 821 N THR A 63 41.253 -23.603 -6.601 1.00 1.00 N ATOM 822 CA THR A 63 42.402 -23.925 -7.417 1.00 1.00 C ATOM 823 C THR A 63 43.510 -22.904 -7.164 1.00 1.00 C ATOM 824 O THR A 63 44.689 -23.257 -7.139 1.00 1.00 O ATOM 825 CB THR A 63 41.997 -23.932 -8.891 1.00 1.00 C ATOM 826 OG1 THR A 63 40.802 -24.690 -9.036 1.00 1.00 O ATOM 827 CG2 THR A 63 43.107 -24.559 -9.730 1.00 1.00 C ATOM 0 H THR A 63 40.417 -23.359 -7.131 1.00 1.00 H new ATOM 0 HA THR A 63 42.776 -24.915 -7.155 1.00 1.00 H new ATOM 0 HB THR A 63 41.831 -22.910 -9.231 1.00 1.00 H new ATOM 0 HG1 THR A 63 40.533 -24.699 -9.978 1.00 1.00 H new ATOM 0 HG21 THR A 63 42.813 -24.561 -10.780 1.00 1.00 H new ATOM 0 HG22 THR A 63 44.023 -23.981 -9.611 1.00 1.00 H new ATOM 0 HG23 THR A 63 43.279 -25.583 -9.399 1.00 1.00 H new ATOM 835 N HIS A 64 43.123 -21.646 -6.978 1.00 1.00 N ATOM 836 CA HIS A 64 44.081 -20.577 -6.710 1.00 1.00 C ATOM 837 C HIS A 64 44.646 -20.739 -5.301 1.00 1.00 C ATOM 838 O HIS A 64 45.833 -20.534 -5.051 1.00 1.00 O ATOM 839 CB HIS A 64 43.403 -19.210 -6.852 1.00 1.00 C ATOM 840 CG HIS A 64 44.407 -18.120 -6.633 1.00 1.00 C ATOM 841 ND1 HIS A 64 45.529 -17.978 -7.430 1.00 1.00 N ATOM 842 CD2 HIS A 64 44.469 -17.107 -5.714 1.00 1.00 C ATOM 843 CE1 HIS A 64 46.218 -16.914 -6.978 1.00 1.00 C ATOM 844 NE2 HIS A 64 45.615 -16.344 -5.931 1.00 1.00 N ATOM 0 H HIS A 64 42.150 -21.341 -7.008 1.00 1.00 H new ATOM 0 HA HIS A 64 44.895 -20.637 -7.433 1.00 1.00 H new ATOM 0 HB2 HIS A 64 42.960 -19.115 -7.843 1.00 1.00 H new ATOM 0 HB3 HIS A 64 42.591 -19.120 -6.130 1.00 1.00 H new ATOM 0 HD1 HIS A 64 45.787 -18.572 -8.218 1.00 1.00 H new ATOM 0 HD2 HIS A 64 43.740 -16.926 -4.938 1.00 1.00 H new ATOM 0 HE1 HIS A 64 47.144 -16.564 -7.409 1.00 1.00 H new ATOM 852 N THR A 65 43.779 -21.117 -4.368 1.00 1.00 N ATOM 853 CA THR A 65 44.209 -21.307 -2.989 1.00 1.00 C ATOM 854 C THR A 65 45.270 -22.400 -2.935 1.00 1.00 C ATOM 855 O THR A 65 46.188 -22.351 -2.117 1.00 1.00 O ATOM 856 CB THR A 65 43.016 -21.697 -2.093 1.00 1.00 C ATOM 857 OG1 THR A 65 42.506 -22.951 -2.519 1.00 1.00 O ATOM 858 CG2 THR A 65 41.894 -20.641 -2.185 1.00 1.00 C ATOM 0 H THR A 65 42.789 -21.295 -4.538 1.00 1.00 H new ATOM 0 HA THR A 65 44.625 -20.369 -2.620 1.00 1.00 H new ATOM 0 HB THR A 65 43.359 -21.756 -1.060 1.00 1.00 H new ATOM 0 HG1 THR A 65 42.719 -23.086 -3.466 1.00 1.00 H new ATOM 0 HG21 THR A 65 41.063 -20.937 -1.545 1.00 1.00 H new ATOM 0 HG22 THR A 65 42.277 -19.674 -1.859 1.00 1.00 H new ATOM 0 HG23 THR A 65 41.549 -20.566 -3.216 1.00 1.00 H new ATOM 866 N ARG A 66 45.144 -23.382 -3.820 1.00 1.00 N ATOM 867 CA ARG A 66 46.097 -24.485 -3.880 1.00 1.00 C ATOM 868 C ARG A 66 47.504 -23.952 -4.154 1.00 1.00 C ATOM 869 O ARG A 66 48.487 -24.496 -3.653 1.00 1.00 O ATOM 870 CB ARG A 66 45.684 -25.471 -4.976 1.00 1.00 C ATOM 871 CG ARG A 66 46.596 -26.706 -4.960 1.00 1.00 C ATOM 872 CD ARG A 66 46.197 -27.642 -6.106 1.00 1.00 C ATOM 873 NE ARG A 66 46.903 -28.916 -5.996 1.00 1.00 N ATOM 874 CZ ARG A 66 46.684 -29.902 -6.865 1.00 1.00 C ATOM 875 NH1 ARG A 66 45.818 -29.748 -7.831 1.00 1.00 N ATOM 876 NH2 ARG A 66 47.330 -31.030 -6.746 1.00 1.00 N ATOM 0 H ARG A 66 44.391 -23.437 -4.506 1.00 1.00 H new ATOM 0 HA ARG A 66 46.100 -25.002 -2.921 1.00 1.00 H new ATOM 0 HB2 ARG A 66 44.648 -25.775 -4.828 1.00 1.00 H new ATOM 0 HB3 ARG A 66 45.738 -24.985 -5.950 1.00 1.00 H new ATOM 0 HG2 ARG A 66 47.638 -26.405 -5.067 1.00 1.00 H new ATOM 0 HG3 ARG A 66 46.510 -27.224 -4.005 1.00 1.00 H new ATOM 0 HD2 ARG A 66 45.121 -27.813 -6.086 1.00 1.00 H new ATOM 0 HD3 ARG A 66 46.427 -27.173 -7.063 1.00 1.00 H new ATOM 0 HE ARG A 66 47.575 -29.053 -5.241 1.00 1.00 H new ATOM 0 HH11 ARG A 66 45.306 -28.870 -7.922 1.00 1.00 H new ATOM 0 HH12 ARG A 66 45.654 -30.505 -8.494 1.00 1.00 H new ATOM 0 HH21 ARG A 66 48.001 -31.156 -5.988 1.00 1.00 H new ATOM 0 HH22 ARG A 66 47.163 -31.786 -7.410 1.00 1.00 H new