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= 0.00407 USER MOD Set 1.2: A 51 CYS SG : rot 131:sc= 0.0717 USER MOD Set 1.3: A 64 HIS : no HE2:sc= 0.00154 X(o=0.077,f=0.049) USER MOD Set 2.1: A 20 CYS SG : rot -143:sc= 1.16 USER MOD Set 2.2: A 23 CYS SG : rot 180:sc= 0.139 USER MOD Set 2.3: A 36 HIS : no HD1:sc= -0.0233 X(o=1.3,f=1.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN :FLIP amide:sc= -4.05! C(o=-7.2!,f=-4!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 54 GLN :FLIP amide:sc= -1.35! C(o=-3.7!,f=-1.4!) USER MOD Single : A 56 ASN : amide:sc= -0.0832 K(o=-0.083,f=-1.1) USER MOD Single : A 60 ASN : amide:sc= -0.0355 K(o=-0.035,f=-1.8!) USER MOD Single : A 62 LYS NZ :NH3+ -158:sc= -0.185 (180deg=-0.699) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -19:sc= 0.266 USER MOD ----------------------------------------------------------------- ATOM 73 N LYS A 16 44.108 -11.708 16.071 1.00 1.00 N ATOM 74 CA LYS A 16 43.275 -10.918 15.156 1.00 1.00 C ATOM 75 C LYS A 16 43.934 -10.855 13.774 1.00 1.00 C ATOM 76 O LYS A 16 44.263 -9.772 13.286 1.00 1.00 O ATOM 77 CB LYS A 16 43.092 -9.495 15.703 1.00 1.00 C ATOM 78 CG LYS A 16 42.223 -9.527 16.966 1.00 1.00 C ATOM 79 CD LYS A 16 42.092 -8.107 17.536 1.00 1.00 C ATOM 80 CE LYS A 16 41.027 -8.083 18.638 1.00 1.00 C ATOM 81 NZ LYS A 16 40.821 -6.680 19.102 1.00 1.00 N ATOM 0 HA LYS A 16 42.299 -11.396 15.070 1.00 1.00 H new ATOM 0 HB2 LYS A 16 44.063 -9.056 15.931 1.00 1.00 H new ATOM 0 HB3 LYS A 16 42.626 -8.863 14.947 1.00 1.00 H new ATOM 0 HG2 LYS A 16 41.237 -9.928 16.731 1.00 1.00 H new ATOM 0 HG3 LYS A 16 42.668 -10.189 17.709 1.00 1.00 H new ATOM 0 HD2 LYS A 16 43.050 -7.777 17.937 1.00 1.00 H new ATOM 0 HD3 LYS A 16 41.822 -7.411 16.742 1.00 1.00 H new ATOM 0 HE2 LYS A 16 40.090 -8.494 18.262 1.00 1.00 H new ATOM 0 HE3 LYS A 16 41.338 -8.711 19.473 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 40.098 -6.664 19.850 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 41.715 -6.303 19.477 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 40.506 -6.093 18.303 1.00 1.00 H new ATOM 95 N PRO A 17 44.135 -11.972 13.131 1.00 1.00 N ATOM 96 CA PRO A 17 44.777 -12.009 11.782 1.00 1.00 C ATOM 97 C PRO A 17 43.838 -11.511 10.681 1.00 1.00 C ATOM 98 O PRO A 17 44.268 -11.228 9.564 1.00 1.00 O ATOM 99 CB PRO A 17 45.148 -13.496 11.603 1.00 1.00 C ATOM 100 CG PRO A 17 44.130 -14.244 12.416 1.00 1.00 C ATOM 101 CD PRO A 17 43.778 -13.328 13.603 1.00 1.00 C ATOM 0 HA PRO A 17 45.641 -11.349 11.710 1.00 1.00 H new ATOM 0 HB2 PRO A 17 45.110 -13.790 10.554 1.00 1.00 H new ATOM 0 HB3 PRO A 17 46.160 -13.697 11.954 1.00 1.00 H new ATOM 0 HG2 PRO A 17 43.245 -14.469 11.821 1.00 1.00 H new ATOM 0 HG3 PRO A 17 44.531 -15.196 12.763 1.00 1.00 H new ATOM 0 HD2 PRO A 17 42.721 -13.395 13.859 1.00 1.00 H new ATOM 0 HD3 PRO A 17 44.340 -13.600 14.497 1.00 1.00 H new ATOM 109 N TYR A 18 42.554 -11.403 11.004 1.00 1.00 N ATOM 110 CA TYR A 18 41.556 -10.948 10.027 1.00 1.00 C ATOM 111 C TYR A 18 41.118 -9.522 10.322 1.00 1.00 C ATOM 112 O TYR A 18 40.427 -9.262 11.306 1.00 1.00 O ATOM 113 CB TYR A 18 40.346 -11.882 10.088 1.00 1.00 C ATOM 114 CG TYR A 18 40.783 -13.290 9.729 1.00 1.00 C ATOM 115 CD1 TYR A 18 41.119 -13.599 8.405 1.00 1.00 C ATOM 116 CD2 TYR A 18 40.853 -14.287 10.716 1.00 1.00 C ATOM 117 CE1 TYR A 18 41.525 -14.895 8.068 1.00 1.00 C ATOM 118 CE2 TYR A 18 41.257 -15.581 10.378 1.00 1.00 C ATOM 119 CZ TYR A 18 41.594 -15.888 9.054 1.00 1.00 C ATOM 120 OH TYR A 18 41.994 -17.165 8.722 1.00 1.00 O ATOM 0 H TYR A 18 42.176 -11.621 11.926 1.00 1.00 H new ATOM 0 HA TYR A 18 41.999 -10.967 9.031 1.00 1.00 H new ATOM 0 HB2 TYR A 18 39.910 -11.867 11.087 1.00 1.00 H new ATOM 0 HB3 TYR A 18 39.574 -11.541 9.398 1.00 1.00 H new ATOM 0 HD1 TYR A 18 41.065 -12.836 7.643 1.00 1.00 H new ATOM 0 HD2 TYR A 18 40.594 -14.053 11.738 1.00 1.00 H new ATOM 0 HE1 TYR A 18 41.785 -15.130 7.047 1.00 1.00 H new ATOM 0 HE2 TYR A 18 41.309 -16.346 11.139 1.00 1.00 H new ATOM 0 HH TYR A 18 41.987 -17.729 9.524 1.00 1.00 H new ATOM 130 N LYS A 19 41.518 -8.585 9.469 1.00 1.00 N ATOM 131 CA LYS A 19 41.161 -7.179 9.651 1.00 1.00 C ATOM 132 C LYS A 19 40.878 -6.533 8.303 1.00 1.00 C ATOM 133 O LYS A 19 41.402 -6.955 7.272 1.00 1.00 O ATOM 134 CB LYS A 19 42.298 -6.455 10.380 1.00 1.00 C ATOM 135 CG LYS A 19 43.612 -6.639 9.617 1.00 1.00 C ATOM 136 CD LYS A 19 44.773 -6.051 10.439 1.00 1.00 C ATOM 137 CE LYS A 19 46.097 -6.479 9.810 1.00 1.00 C ATOM 138 NZ LYS A 19 47.232 -5.943 10.617 1.00 1.00 N ATOM 0 H LYS A 19 42.089 -8.772 8.645 1.00 1.00 H new ATOM 0 HA LYS A 19 40.257 -7.106 10.255 1.00 1.00 H new ATOM 0 HB2 LYS A 19 42.066 -5.394 10.469 1.00 1.00 H new ATOM 0 HB3 LYS A 19 42.398 -6.846 11.393 1.00 1.00 H new ATOM 0 HG2 LYS A 19 43.788 -7.698 9.426 1.00 1.00 H new ATOM 0 HG3 LYS A 19 43.553 -6.145 8.647 1.00 1.00 H new ATOM 0 HD2 LYS A 19 44.703 -4.964 10.464 1.00 1.00 H new ATOM 0 HD3 LYS A 19 44.717 -6.398 11.471 1.00 1.00 H new ATOM 0 HE2 LYS A 19 46.154 -7.566 9.762 1.00 1.00 H new ATOM 0 HE3 LYS A 19 46.160 -6.111 8.786 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 48.132 -6.236 10.187 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 47.181 -4.905 10.641 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 47.175 -6.315 11.587 1.00 1.00 H new ATOM 152 N CYS A 20 40.038 -5.503 8.297 1.00 1.00 N ATOM 153 CA CYS A 20 39.688 -4.816 7.057 1.00 1.00 C ATOM 154 C CYS A 20 40.821 -3.917 6.586 1.00 1.00 C ATOM 155 O CYS A 20 41.115 -2.887 7.193 1.00 1.00 O ATOM 156 CB CYS A 20 38.431 -3.976 7.278 1.00 1.00 C ATOM 157 SG CYS A 20 37.997 -3.115 5.746 1.00 1.00 S ATOM 0 H CYS A 20 39.589 -5.127 9.132 1.00 1.00 H new ATOM 0 HA CYS A 20 39.506 -5.568 6.289 1.00 1.00 H new ATOM 0 HB2 CYS A 20 37.606 -4.614 7.594 1.00 1.00 H new ATOM 0 HB3 CYS A 20 38.600 -3.254 8.077 1.00 1.00 H new ATOM 0 HG CYS A 20 37.542 -1.930 6.028 1.00 1.00 H new ATOM 162 N ASP A 21 41.456 -4.306 5.485 1.00 1.00 N ATOM 163 CA ASP A 21 42.554 -3.523 4.932 1.00 1.00 C ATOM 164 C ASP A 21 42.060 -2.134 4.540 1.00 1.00 C ATOM 165 O ASP A 21 42.784 -1.145 4.629 1.00 1.00 O ATOM 166 CB ASP A 21 43.152 -4.234 3.714 1.00 1.00 C ATOM 167 CG ASP A 21 42.086 -4.462 2.645 1.00 1.00 C ATOM 168 OD1 ASP A 21 40.927 -4.195 2.916 1.00 1.00 O ATOM 169 OD2 ASP A 21 42.446 -4.911 1.570 1.00 1.00 O ATOM 0 H ASP A 21 41.231 -5.152 4.962 1.00 1.00 H new ATOM 0 HA ASP A 21 43.329 -3.421 5.691 1.00 1.00 H new ATOM 0 HB2 ASP A 21 43.966 -3.637 3.302 1.00 1.00 H new ATOM 0 HB3 ASP A 21 43.579 -5.189 4.018 1.00 1.00 H new ATOM 174 N ARG A 22 40.805 -2.045 4.110 1.00 1.00 N ATOM 175 CA ARG A 22 40.217 -0.770 3.710 1.00 1.00 C ATOM 176 C ARG A 22 40.058 0.145 4.928 1.00 1.00 C ATOM 177 O ARG A 22 40.380 1.331 4.876 1.00 1.00 O ATOM 178 CB ARG A 22 38.847 -1.034 3.034 1.00 1.00 C ATOM 179 CG ARG A 22 38.551 0.003 1.932 1.00 1.00 C ATOM 180 CD ARG A 22 38.580 1.426 2.506 1.00 1.00 C ATOM 181 NE ARG A 22 37.964 2.354 1.562 1.00 1.00 N ATOM 182 CZ ARG A 22 37.924 3.658 1.806 1.00 1.00 C ATOM 183 NH1 ARG A 22 38.457 4.136 2.893 1.00 1.00 N ATOM 184 NH2 ARG A 22 37.352 4.461 0.950 1.00 1.00 N ATOM 0 H ARG A 22 40.174 -2.842 4.029 1.00 1.00 H new ATOM 0 HA ARG A 22 40.874 -0.269 2.999 1.00 1.00 H new ATOM 0 HB2 ARG A 22 38.839 -2.036 2.604 1.00 1.00 H new ATOM 0 HB3 ARG A 22 38.058 -1.004 3.785 1.00 1.00 H new ATOM 0 HG2 ARG A 22 39.287 -0.088 1.133 1.00 1.00 H new ATOM 0 HG3 ARG A 22 37.575 -0.197 1.490 1.00 1.00 H new ATOM 0 HD2 ARG A 22 38.049 1.455 3.457 1.00 1.00 H new ATOM 0 HD3 ARG A 22 39.609 1.726 2.706 1.00 1.00 H new ATOM 0 HE ARG A 22 37.557 1.993 0.699 1.00 1.00 H new ATOM 0 HH11 ARG A 22 38.907 3.508 3.559 1.00 1.00 H new ATOM 0 HH12 ARG A 22 38.425 5.138 3.078 1.00 1.00 H new ATOM 0 HH21 ARG A 22 36.938 4.086 0.097 1.00 1.00 H new ATOM 0 HH22 ARG A 22 37.319 5.464 1.134 1.00 1.00 H new ATOM 198 N CYS A 23 39.563 -0.413 6.029 1.00 1.00 N ATOM 199 CA CYS A 23 39.354 0.339 7.273 1.00 1.00 C ATOM 200 C CYS A 23 40.369 -0.086 8.331 1.00 1.00 C ATOM 201 O CYS A 23 41.537 -0.330 8.027 1.00 1.00 O ATOM 202 CB CYS A 23 37.933 0.094 7.789 1.00 1.00 C ATOM 203 SG CYS A 23 36.742 0.503 6.490 1.00 1.00 S ATOM 0 H CYS A 23 39.295 -1.395 6.089 1.00 1.00 H new ATOM 0 HA CYS A 23 39.489 1.401 7.069 1.00 1.00 H new ATOM 0 HB2 CYS A 23 37.818 -0.948 8.088 1.00 1.00 H new ATOM 0 HB3 CYS A 23 37.746 0.702 8.674 1.00 1.00 H new ATOM 0 HG CYS A 23 35.535 0.293 6.926 1.00 1.00 H new ATOM 208 N GLN A 24 39.941 -0.171 9.586 1.00 1.00 N ATOM 209 CA GLN A 24 40.828 -0.564 10.691 1.00 1.00 C ATOM 210 C GLN A 24 40.171 -1.612 11.589 1.00 1.00 C ATOM 211 O GLN A 24 40.872 -2.342 12.289 1.00 1.00 O ATOM 212 CB GLN A 24 41.191 0.673 11.521 1.00 1.00 C ATOM 213 CG GLN A 24 42.200 0.290 12.611 1.00 1.00 C ATOM 214 CD GLN A 24 42.714 1.546 13.303 1.00 1.00 C ATOM 215 OE1 GLN A 24 42.309 2.657 12.960 1.00 1.00 O ATOM 216 NE2 GLN A 24 43.591 1.436 14.262 1.00 1.00 N ATOM 0 H GLN A 24 38.982 0.027 9.871 1.00 1.00 H new ATOM 0 HA GLN A 24 41.729 -1.004 10.264 1.00 1.00 H new ATOM 0 HB2 GLN A 24 41.613 1.444 10.876 1.00 1.00 H new ATOM 0 HB3 GLN A 24 40.294 1.094 11.975 1.00 1.00 H new ATOM 0 HG2 GLN A 24 41.729 -0.371 13.339 1.00 1.00 H new ATOM 0 HG3 GLN A 24 43.032 -0.261 12.172 1.00 1.00 H new ATOM 0 HE21 GLN A 24 43.925 0.515 14.544 1.00 1.00 H new ATOM 0 HE22 GLN A 24 43.943 2.271 14.730 1.00 1.00 H new ATOM 225 N ALA A 25 38.844 -1.697 11.570 1.00 1.00 N ATOM 226 CA ALA A 25 38.109 -2.659 12.390 1.00 1.00 C ATOM 227 C ALA A 25 38.721 -4.055 12.311 1.00 1.00 C ATOM 228 O ALA A 25 38.463 -4.820 11.381 1.00 1.00 O ATOM 229 CB ALA A 25 36.652 -2.722 11.928 1.00 1.00 C ATOM 0 H ALA A 25 38.249 -1.105 10.990 1.00 1.00 H new ATOM 0 HA ALA A 25 38.164 -2.322 13.425 1.00 1.00 H new ATOM 0 HB1 ALA A 25 36.107 -3.440 12.541 1.00 1.00 H new ATOM 0 HB2 ALA A 25 36.195 -1.737 12.029 1.00 1.00 H new ATOM 0 HB3 ALA A 25 36.614 -3.034 10.884 1.00 1.00 H new ATOM 235 N SER A 26 39.535 -4.404 13.302 1.00 1.00 N ATOM 236 CA SER A 26 40.174 -5.716 13.340 1.00 1.00 C ATOM 237 C SER A 26 39.167 -6.803 13.702 1.00 1.00 C ATOM 238 O SER A 26 38.295 -6.590 14.544 1.00 1.00 O ATOM 239 CB SER A 26 41.310 -5.709 14.362 1.00 1.00 C ATOM 240 OG SER A 26 42.293 -4.762 13.965 1.00 1.00 O ATOM 0 H SER A 26 39.768 -3.798 14.089 1.00 1.00 H new ATOM 0 HA SER A 26 40.573 -5.931 12.349 1.00 1.00 H new ATOM 0 HB2 SER A 26 40.924 -5.458 15.350 1.00 1.00 H new ATOM 0 HB3 SER A 26 41.754 -6.702 14.436 1.00 1.00 H new ATOM 0 HG SER A 26 43.022 -4.754 14.619 1.00 1.00 H new ATOM 246 N PHE A 27 39.278 -7.967 13.073 1.00 1.00 N ATOM 247 CA PHE A 27 38.363 -9.096 13.338 1.00 1.00 C ATOM 248 C PHE A 27 39.125 -10.391 13.642 1.00 1.00 C ATOM 249 O PHE A 27 40.204 -10.641 13.107 1.00 1.00 O ATOM 250 CB PHE A 27 37.450 -9.310 12.126 1.00 1.00 C ATOM 251 CG PHE A 27 36.610 -8.067 11.890 1.00 1.00 C ATOM 252 CD1 PHE A 27 35.629 -7.706 12.824 1.00 1.00 C ATOM 253 CD2 PHE A 27 36.804 -7.276 10.744 1.00 1.00 C ATOM 254 CE1 PHE A 27 34.846 -6.565 12.616 1.00 1.00 C ATOM 255 CE2 PHE A 27 36.021 -6.135 10.539 1.00 1.00 C ATOM 256 CZ PHE A 27 35.043 -5.779 11.475 1.00 1.00 C ATOM 0 H PHE A 27 39.992 -8.165 12.372 1.00 1.00 H new ATOM 0 HA PHE A 27 37.770 -8.845 14.217 1.00 1.00 H new ATOM 0 HB2 PHE A 27 38.049 -9.529 11.242 1.00 1.00 H new ATOM 0 HB3 PHE A 27 36.803 -10.171 12.294 1.00 1.00 H new ATOM 0 HD1 PHE A 27 35.477 -8.310 13.706 1.00 1.00 H new ATOM 0 HD2 PHE A 27 37.558 -7.550 10.021 1.00 1.00 H new ATOM 0 HE1 PHE A 27 34.089 -6.291 13.336 1.00 1.00 H new ATOM 0 HE2 PHE A 27 36.171 -5.528 9.658 1.00 1.00 H new ATOM 0 HZ PHE A 27 34.440 -4.897 11.317 1.00 1.00 H new ATOM 266 N ARG A 28 38.540 -11.217 14.502 1.00 1.00 N ATOM 267 CA ARG A 28 39.137 -12.504 14.902 1.00 1.00 C ATOM 268 C ARG A 28 38.561 -13.650 14.063 1.00 1.00 C ATOM 269 O ARG A 28 38.951 -14.804 14.236 1.00 1.00 O ATOM 270 CB ARG A 28 38.882 -12.759 16.423 1.00 1.00 C ATOM 271 CG ARG A 28 37.701 -11.904 16.907 1.00 1.00 C ATOM 272 CD ARG A 28 37.323 -12.299 18.333 1.00 1.00 C ATOM 273 NE ARG A 28 38.432 -12.021 19.235 1.00 1.00 N ATOM 274 CZ ARG A 28 38.400 -12.399 20.505 1.00 1.00 C ATOM 275 NH1 ARG A 28 37.363 -13.037 20.970 1.00 1.00 N ATOM 276 NH2 ARG A 28 39.410 -12.133 21.283 1.00 1.00 N ATOM 0 H ARG A 28 37.642 -11.023 14.945 1.00 1.00 H new ATOM 0 HA ARG A 28 40.212 -12.461 14.726 1.00 1.00 H new ATOM 0 HB2 ARG A 28 38.671 -13.815 16.593 1.00 1.00 H new ATOM 0 HB3 ARG A 28 39.777 -12.516 16.996 1.00 1.00 H new ATOM 0 HG2 ARG A 28 37.967 -10.848 16.871 1.00 1.00 H new ATOM 0 HG3 ARG A 28 36.847 -12.040 16.244 1.00 1.00 H new ATOM 0 HD2 ARG A 28 36.438 -11.747 18.650 1.00 1.00 H new ATOM 0 HD3 ARG A 28 37.069 -13.358 18.371 1.00 1.00 H new ATOM 0 HE ARG A 28 39.250 -11.525 18.882 1.00 1.00 H new ATOM 0 HH11 ARG A 28 36.575 -13.246 20.356 1.00 1.00 H new ATOM 0 HH12 ARG A 28 37.339 -13.328 21.947 1.00 1.00 H new ATOM 0 HH21 ARG A 28 40.221 -11.636 20.914 1.00 1.00 H new ATOM 0 HH22 ARG A 28 39.390 -12.422 22.261 1.00 1.00 H new ATOM 290 N TYR A 29 37.640 -13.337 13.157 1.00 1.00 N ATOM 291 CA TYR A 29 37.011 -14.357 12.301 1.00 1.00 C ATOM 292 C TYR A 29 37.052 -13.943 10.832 1.00 1.00 C ATOM 293 O TYR A 29 36.797 -12.788 10.489 1.00 1.00 O ATOM 294 CB TYR A 29 35.557 -14.549 12.729 1.00 1.00 C ATOM 295 CG TYR A 29 35.512 -14.845 14.214 1.00 1.00 C ATOM 296 CD1 TYR A 29 35.773 -16.138 14.682 1.00 1.00 C ATOM 297 CD2 TYR A 29 35.220 -13.820 15.124 1.00 1.00 C ATOM 298 CE1 TYR A 29 35.741 -16.404 16.057 1.00 1.00 C ATOM 299 CE2 TYR A 29 35.188 -14.084 16.494 1.00 1.00 C ATOM 300 CZ TYR A 29 35.449 -15.378 16.964 1.00 1.00 C ATOM 301 OH TYR A 29 35.418 -15.639 18.318 1.00 1.00 O ATOM 0 H TYR A 29 37.307 -12.387 12.991 1.00 1.00 H new ATOM 0 HA TYR A 29 37.565 -15.289 12.413 1.00 1.00 H new ATOM 0 HB2 TYR A 29 34.978 -13.653 12.507 1.00 1.00 H new ATOM 0 HB3 TYR A 29 35.105 -15.367 12.169 1.00 1.00 H new ATOM 0 HD1 TYR A 29 35.999 -16.930 13.984 1.00 1.00 H new ATOM 0 HD2 TYR A 29 35.019 -12.822 14.764 1.00 1.00 H new ATOM 0 HE1 TYR A 29 35.942 -17.402 16.418 1.00 1.00 H new ATOM 0 HE2 TYR A 29 34.962 -13.291 17.192 1.00 1.00 H new ATOM 0 HH TYR A 29 35.201 -14.817 18.805 1.00 1.00 H new ATOM 311 N LYS A 30 37.367 -14.893 9.961 1.00 1.00 N ATOM 312 CA LYS A 30 37.434 -14.623 8.528 1.00 1.00 C ATOM 313 C LYS A 30 36.051 -14.321 7.961 1.00 1.00 C ATOM 314 O LYS A 30 35.918 -13.527 7.030 1.00 1.00 O ATOM 315 CB LYS A 30 38.058 -15.814 7.794 1.00 1.00 C ATOM 316 CG LYS A 30 37.269 -17.095 8.098 1.00 1.00 C ATOM 317 CD LYS A 30 37.823 -18.268 7.273 1.00 1.00 C ATOM 318 CE LYS A 30 39.240 -18.652 7.732 1.00 1.00 C ATOM 319 NZ LYS A 30 39.561 -20.018 7.233 1.00 1.00 N ATOM 0 H LYS A 30 37.580 -15.856 10.220 1.00 1.00 H new ATOM 0 HA LYS A 30 38.061 -13.744 8.378 1.00 1.00 H new ATOM 0 HB2 LYS A 30 38.063 -15.627 6.720 1.00 1.00 H new ATOM 0 HB3 LYS A 30 39.097 -15.936 8.101 1.00 1.00 H new ATOM 0 HG2 LYS A 30 37.333 -17.326 9.161 1.00 1.00 H new ATOM 0 HG3 LYS A 30 36.214 -16.945 7.867 1.00 1.00 H new ATOM 0 HD2 LYS A 30 37.161 -19.129 7.370 1.00 1.00 H new ATOM 0 HD3 LYS A 30 37.841 -17.997 6.217 1.00 1.00 H new ATOM 0 HE2 LYS A 30 39.966 -17.933 7.352 1.00 1.00 H new ATOM 0 HE3 LYS A 30 39.303 -18.625 8.820 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 40.518 -20.284 7.540 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 38.873 -20.698 7.616 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 39.516 -20.028 6.194 1.00 1.00 H new ATOM 333 N GLY A 31 35.017 -14.950 8.510 1.00 1.00 N ATOM 334 CA GLY A 31 33.651 -14.739 8.050 1.00 1.00 C ATOM 335 C GLY A 31 33.208 -13.318 8.360 1.00 1.00 C ATOM 336 O GLY A 31 32.483 -12.693 7.587 1.00 1.00 O ATOM 0 H GLY A 31 35.101 -15.614 9.279 1.00 1.00 H new ATOM 0 HA2 GLY A 31 33.588 -14.922 6.977 1.00 1.00 H new ATOM 0 HA3 GLY A 31 32.982 -15.450 8.534 1.00 1.00 H new ATOM 340 N ASN A 32 33.649 -12.807 9.505 1.00 1.00 N ATOM 341 CA ASN A 32 33.305 -11.459 9.914 1.00 1.00 C ATOM 342 C ASN A 32 33.905 -10.461 8.935 1.00 1.00 C ATOM 343 O ASN A 32 33.267 -9.476 8.564 1.00 1.00 O ATOM 344 CB ASN A 32 33.835 -11.184 11.323 1.00 1.00 C ATOM 345 CG ASN A 32 33.435 -9.782 11.767 1.00 1.00 C ATOM 346 OD1 ASN A 32 33.815 -8.748 11.065 1.00 1.00 O flip ATOM 347 ND2 ASN A 32 32.754 -9.622 12.779 1.00 1.00 N flip ATOM 0 H ASN A 32 34.245 -13.310 10.163 1.00 1.00 H new ATOM 0 HA ASN A 32 32.220 -11.355 9.919 1.00 1.00 H new ATOM 0 HB2 ASN A 32 33.438 -11.922 12.020 1.00 1.00 H new ATOM 0 HB3 ASN A 32 34.920 -11.283 11.338 1.00 1.00 H new ATOM 0 HD21 ASN A 32 32.457 -10.430 13.327 1.00 1.00 H new ATOM 0 HD22 ASN A 32 32.486 -8.682 13.070 1.00 1.00 H new ATOM 354 N LEU A 33 35.136 -10.724 8.508 1.00 1.00 N ATOM 355 CA LEU A 33 35.825 -9.845 7.576 1.00 1.00 C ATOM 356 C LEU A 33 35.073 -9.820 6.249 1.00 1.00 C ATOM 357 O LEU A 33 34.854 -8.764 5.654 1.00 1.00 O ATOM 358 CB LEU A 33 37.280 -10.343 7.371 1.00 1.00 C ATOM 359 CG LEU A 33 38.245 -9.168 7.086 1.00 1.00 C ATOM 360 CD1 LEU A 33 39.620 -9.713 6.673 1.00 1.00 C ATOM 361 CD2 LEU A 33 37.697 -8.268 5.963 1.00 1.00 C ATOM 0 H LEU A 33 35.676 -11.541 8.794 1.00 1.00 H new ATOM 0 HA LEU A 33 35.857 -8.833 7.979 1.00 1.00 H new ATOM 0 HB2 LEU A 33 37.611 -10.880 8.260 1.00 1.00 H new ATOM 0 HB3 LEU A 33 37.311 -11.050 6.542 1.00 1.00 H new ATOM 0 HG LEU A 33 38.339 -8.575 7.996 1.00 1.00 H new ATOM 0 HD11 LEU A 33 40.296 -8.882 6.473 1.00 1.00 H new ATOM 0 HD12 LEU A 33 40.026 -10.325 7.479 1.00 1.00 H new ATOM 0 HD13 LEU A 33 39.516 -10.320 5.774 1.00 1.00 H new ATOM 0 HD21 LEU A 33 38.393 -7.449 5.781 1.00 1.00 H new ATOM 0 HD22 LEU A 33 37.580 -8.854 5.052 1.00 1.00 H new ATOM 0 HD23 LEU A 33 36.730 -7.863 6.261 1.00 1.00 H new ATOM 373 N ALA A 34 34.666 -10.997 5.786 1.00 1.00 N ATOM 374 CA ALA A 34 33.932 -11.108 4.536 1.00 1.00 C ATOM 375 C ALA A 34 32.595 -10.399 4.672 1.00 1.00 C ATOM 376 O ALA A 34 32.134 -9.728 3.749 1.00 1.00 O ATOM 377 CB ALA A 34 33.706 -12.580 4.184 1.00 1.00 C ATOM 0 H ALA A 34 34.833 -11.885 6.259 1.00 1.00 H new ATOM 0 HA ALA A 34 34.512 -10.643 3.738 1.00 1.00 H new ATOM 0 HB1 ALA A 34 33.155 -12.649 3.246 1.00 1.00 H new ATOM 0 HB2 ALA A 34 34.668 -13.081 4.078 1.00 1.00 H new ATOM 0 HB3 ALA A 34 33.133 -13.060 4.977 1.00 1.00 H new ATOM 383 N SER A 35 31.973 -10.541 5.836 1.00 1.00 N ATOM 384 CA SER A 35 30.689 -9.904 6.095 1.00 1.00 C ATOM 385 C SER A 35 30.843 -8.393 5.997 1.00 1.00 C ATOM 386 O SER A 35 30.012 -7.701 5.409 1.00 1.00 O ATOM 387 CB SER A 35 30.179 -10.287 7.487 1.00 1.00 C ATOM 388 OG SER A 35 29.119 -9.413 7.855 1.00 1.00 O ATOM 0 H SER A 35 32.337 -11.091 6.614 1.00 1.00 H new ATOM 0 HA SER A 35 29.966 -10.244 5.353 1.00 1.00 H new ATOM 0 HB2 SER A 35 29.831 -11.320 7.488 1.00 1.00 H new ATOM 0 HB3 SER A 35 30.988 -10.222 8.214 1.00 1.00 H new ATOM 0 HG SER A 35 28.789 -9.656 8.745 1.00 1.00 H new ATOM 394 N HIS A 36 31.924 -7.880 6.574 1.00 1.00 N ATOM 395 CA HIS A 36 32.210 -6.451 6.553 1.00 1.00 C ATOM 396 C HIS A 36 32.492 -5.974 5.127 1.00 1.00 C ATOM 397 O HIS A 36 32.145 -4.851 4.763 1.00 1.00 O ATOM 398 CB HIS A 36 33.419 -6.165 7.454 1.00 1.00 C ATOM 399 CG HIS A 36 33.809 -4.713 7.364 1.00 1.00 C ATOM 400 ND1 HIS A 36 33.134 -3.708 8.042 1.00 1.00 N ATOM 401 CD2 HIS A 36 34.806 -4.086 6.663 1.00 1.00 C ATOM 402 CE1 HIS A 36 33.731 -2.540 7.733 1.00 1.00 C ATOM 403 NE2 HIS A 36 34.757 -2.713 6.894 1.00 1.00 N ATOM 0 H HIS A 36 32.622 -8.438 7.066 1.00 1.00 H new ATOM 0 HA HIS A 36 31.340 -5.910 6.924 1.00 1.00 H new ATOM 0 HB2 HIS A 36 33.180 -6.421 8.486 1.00 1.00 H new ATOM 0 HB3 HIS A 36 34.259 -6.793 7.157 1.00 1.00 H new ATOM 0 HD2 HIS A 36 35.523 -4.583 6.026 1.00 1.00 H new ATOM 0 HE1 HIS A 36 33.418 -1.580 8.117 1.00 1.00 H new ATOM 0 HE2 HIS A 36 35.371 -1.996 6.507 1.00 1.00 H new ATOM 411 N LYS A 37 33.129 -6.822 4.325 1.00 1.00 N ATOM 412 CA LYS A 37 33.466 -6.470 2.951 1.00 1.00 C ATOM 413 C LYS A 37 32.207 -6.177 2.137 1.00 1.00 C ATOM 414 O LYS A 37 32.219 -5.350 1.226 1.00 1.00 O ATOM 415 CB LYS A 37 34.256 -7.612 2.296 1.00 1.00 C ATOM 416 CG LYS A 37 34.810 -7.153 0.934 1.00 1.00 C ATOM 417 CD LYS A 37 35.591 -8.291 0.248 1.00 1.00 C ATOM 418 CE LYS A 37 36.940 -8.540 0.941 1.00 1.00 C ATOM 419 NZ LYS A 37 37.784 -9.404 0.070 1.00 1.00 N ATOM 0 H LYS A 37 33.422 -7.758 4.604 1.00 1.00 H new ATOM 0 HA LYS A 37 34.080 -5.569 2.970 1.00 1.00 H new ATOM 0 HB2 LYS A 37 35.075 -7.919 2.947 1.00 1.00 H new ATOM 0 HB3 LYS A 37 33.612 -8.481 2.162 1.00 1.00 H new ATOM 0 HG2 LYS A 37 33.990 -6.831 0.293 1.00 1.00 H new ATOM 0 HG3 LYS A 37 35.462 -6.291 1.074 1.00 1.00 H new ATOM 0 HD2 LYS A 37 34.997 -9.205 0.265 1.00 1.00 H new ATOM 0 HD3 LYS A 37 35.759 -8.040 -0.799 1.00 1.00 H new ATOM 0 HE2 LYS A 37 37.444 -7.593 1.133 1.00 1.00 H new ATOM 0 HE3 LYS A 37 36.783 -9.019 1.907 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 38.699 -9.576 0.534 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 37.301 -10.311 -0.091 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 37.942 -8.929 -0.842 1.00 1.00 H new ATOM 552 N TYR A 46 26.401 5.826 -12.553 1.00 1.00 N ATOM 553 CA TYR A 46 25.214 6.024 -13.402 1.00 1.00 C ATOM 554 C TYR A 46 24.538 4.694 -13.716 1.00 1.00 C ATOM 555 O TYR A 46 25.185 3.651 -13.802 1.00 1.00 O ATOM 556 CB TYR A 46 25.614 6.720 -14.707 1.00 1.00 C ATOM 557 CG TYR A 46 26.498 7.902 -14.380 1.00 1.00 C ATOM 558 CD1 TYR A 46 25.926 9.099 -13.939 1.00 1.00 C ATOM 559 CD2 TYR A 46 27.889 7.796 -14.509 1.00 1.00 C ATOM 560 CE1 TYR A 46 26.741 10.192 -13.624 1.00 1.00 C ATOM 561 CE2 TYR A 46 28.704 8.890 -14.197 1.00 1.00 C ATOM 562 CZ TYR A 46 28.129 10.087 -13.753 1.00 1.00 C ATOM 563 OH TYR A 46 28.932 11.166 -13.441 1.00 1.00 O ATOM 0 HA TYR A 46 24.507 6.650 -12.857 1.00 1.00 H new ATOM 0 HB2 TYR A 46 26.141 6.024 -15.359 1.00 1.00 H new ATOM 0 HB3 TYR A 46 24.726 7.051 -15.245 1.00 1.00 H new ATOM 0 HD1 TYR A 46 24.854 9.180 -13.841 1.00 1.00 H new ATOM 0 HD2 TYR A 46 28.332 6.871 -14.849 1.00 1.00 H new ATOM 0 HE1 TYR A 46 26.298 11.116 -13.282 1.00 1.00 H new ATOM 0 HE2 TYR A 46 29.776 8.811 -14.299 1.00 1.00 H new ATOM 0 HH TYR A 46 29.872 10.927 -13.584 1.00 1.00 H new ATOM 573 N ARG A 47 23.219 4.735 -13.889 1.00 1.00 N ATOM 574 CA ARG A 47 22.435 3.535 -14.204 1.00 1.00 C ATOM 575 C ARG A 47 21.370 3.875 -15.244 1.00 1.00 C ATOM 576 O ARG A 47 20.704 4.907 -15.162 1.00 1.00 O ATOM 577 CB ARG A 47 21.780 2.982 -12.931 1.00 1.00 C ATOM 578 CG ARG A 47 21.060 1.657 -13.235 1.00 1.00 C ATOM 579 CD ARG A 47 20.324 1.169 -11.984 1.00 1.00 C ATOM 580 NE ARG A 47 21.274 0.783 -10.941 1.00 1.00 N ATOM 581 CZ ARG A 47 21.936 -0.367 -10.999 1.00 1.00 C ATOM 582 NH1 ARG A 47 21.751 -1.181 -12.000 1.00 1.00 N ATOM 583 NH2 ARG A 47 22.768 -0.686 -10.049 1.00 1.00 N ATOM 0 H ARG A 47 22.665 5.589 -13.817 1.00 1.00 H new ATOM 0 HA ARG A 47 23.098 2.771 -14.612 1.00 1.00 H new ATOM 0 HB2 ARG A 47 22.537 2.825 -12.163 1.00 1.00 H new ATOM 0 HB3 ARG A 47 21.070 3.707 -12.534 1.00 1.00 H new ATOM 0 HG2 ARG A 47 20.353 1.796 -14.053 1.00 1.00 H new ATOM 0 HG3 ARG A 47 21.781 0.907 -13.560 1.00 1.00 H new ATOM 0 HD2 ARG A 47 19.668 1.956 -11.612 1.00 1.00 H new ATOM 0 HD3 ARG A 47 19.690 0.319 -12.238 1.00 1.00 H new ATOM 0 HE ARG A 47 21.431 1.410 -10.152 1.00 1.00 H new ATOM 0 HH11 ARG A 47 21.096 -0.936 -12.742 1.00 1.00 H new ATOM 0 HH12 ARG A 47 22.261 -2.063 -12.041 1.00 1.00 H new ATOM 0 HH21 ARG A 47 22.910 -0.053 -9.262 1.00 1.00 H new ATOM 0 HH22 ARG A 47 23.277 -1.569 -10.092 1.00 1.00 H new ATOM 597 N CYS A 48 21.199 3.002 -16.232 1.00 1.00 N ATOM 598 CA CYS A 48 20.216 3.221 -17.293 1.00 1.00 C ATOM 599 C CYS A 48 18.797 2.929 -16.792 1.00 1.00 C ATOM 600 O CYS A 48 18.442 1.794 -16.476 1.00 1.00 O ATOM 601 CB CYS A 48 20.557 2.321 -18.493 1.00 1.00 C ATOM 602 SG CYS A 48 19.183 2.284 -19.662 1.00 1.00 S ATOM 0 H CYS A 48 21.728 2.135 -16.322 1.00 1.00 H new ATOM 0 HA CYS A 48 20.252 4.266 -17.600 1.00 1.00 H new ATOM 0 HB2 CYS A 48 21.455 2.690 -18.989 1.00 1.00 H new ATOM 0 HB3 CYS A 48 20.776 1.311 -18.147 1.00 1.00 H new ATOM 0 HG CYS A 48 19.037 1.077 -20.122 1.00 1.00 H new ATOM 607 N ASN A 49 17.983 3.978 -16.732 1.00 1.00 N ATOM 608 CA ASN A 49 16.601 3.857 -16.278 1.00 1.00 C ATOM 609 C ASN A 49 15.790 2.965 -17.223 1.00 1.00 C ATOM 610 O ASN A 49 14.914 2.219 -16.786 1.00 1.00 O ATOM 611 CB ASN A 49 15.957 5.248 -16.201 1.00 1.00 C ATOM 612 CG ASN A 49 16.601 6.065 -15.086 1.00 1.00 C ATOM 613 OD1 ASN A 49 16.673 5.611 -13.943 1.00 1.00 O ATOM 614 ND2 ASN A 49 17.080 7.248 -15.351 1.00 1.00 N ATOM 0 H ASN A 49 18.257 4.925 -16.993 1.00 1.00 H new ATOM 0 HA ASN A 49 16.604 3.399 -15.289 1.00 1.00 H new ATOM 0 HB2 ASN A 49 16.074 5.764 -17.154 1.00 1.00 H new ATOM 0 HB3 ASN A 49 14.887 5.152 -16.020 1.00 1.00 H new ATOM 0 HD21 ASN A 49 17.515 7.799 -14.611 1.00 1.00 H new ATOM 0 HD22 ASN A 49 17.020 7.622 -16.298 1.00 1.00 H new ATOM 621 N ILE A 50 16.089 3.046 -18.514 1.00 1.00 N ATOM 622 CA ILE A 50 15.385 2.267 -19.536 1.00 1.00 C ATOM 623 C ILE A 50 15.583 0.768 -19.316 1.00 1.00 C ATOM 624 O ILE A 50 14.638 -0.016 -19.413 1.00 1.00 O ATOM 625 CB ILE A 50 15.903 2.659 -20.933 1.00 1.00 C ATOM 626 CG1 ILE A 50 15.839 4.199 -21.122 1.00 1.00 C ATOM 627 CG2 ILE A 50 15.051 1.972 -22.009 1.00 1.00 C ATOM 628 CD1 ILE A 50 16.777 4.619 -22.259 1.00 1.00 C ATOM 0 H ILE A 50 16.823 3.650 -18.885 1.00 1.00 H new ATOM 0 HA ILE A 50 14.320 2.486 -19.463 1.00 1.00 H new ATOM 0 HB ILE A 50 16.940 2.337 -21.026 1.00 1.00 H new ATOM 0 HG12 ILE A 50 14.818 4.505 -21.348 1.00 1.00 H new ATOM 0 HG13 ILE A 50 16.125 4.701 -20.198 1.00 1.00 H new ATOM 0 HG21 ILE A 50 15.419 2.250 -22.997 1.00 1.00 H new ATOM 0 HG22 ILE A 50 15.116 0.891 -21.889 1.00 1.00 H new ATOM 0 HG23 ILE A 50 14.012 2.287 -21.907 1.00 1.00 H new ATOM 0 HD11 ILE A 50 16.730 5.700 -22.389 1.00 1.00 H new ATOM 0 HD12 ILE A 50 17.798 4.327 -22.015 1.00 1.00 H new ATOM 0 HD13 ILE A 50 16.471 4.129 -23.183 1.00 1.00 H new ATOM 640 N CYS A 51 16.810 0.359 -19.018 1.00 1.00 N ATOM 641 CA CYS A 51 17.132 -1.060 -18.785 1.00 1.00 C ATOM 642 C CYS A 51 17.542 -1.288 -17.334 1.00 1.00 C ATOM 643 O CYS A 51 16.807 -1.902 -16.559 1.00 1.00 O ATOM 644 CB CYS A 51 18.276 -1.495 -19.709 1.00 1.00 C ATOM 645 SG CYS A 51 17.917 -0.970 -21.403 1.00 1.00 S ATOM 0 H CYS A 51 17.609 0.987 -18.930 1.00 1.00 H new ATOM 0 HA CYS A 51 16.242 -1.652 -18.998 1.00 1.00 H new ATOM 0 HB2 CYS A 51 19.216 -1.057 -19.373 1.00 1.00 H new ATOM 0 HB3 CYS A 51 18.397 -2.578 -19.670 1.00 1.00 H new ATOM 0 HG CYS A 51 18.958 -0.372 -21.902 1.00 1.00 H new ATOM 650 N GLY A 52 18.718 -0.795 -16.960 1.00 1.00 N ATOM 651 CA GLY A 52 19.228 -0.946 -15.590 1.00 1.00 C ATOM 652 C GLY A 52 20.733 -1.227 -15.565 1.00 1.00 C ATOM 653 O GLY A 52 21.272 -1.595 -14.522 1.00 1.00 O ATOM 0 H GLY A 52 19.342 -0.285 -17.585 1.00 1.00 H new ATOM 0 HA2 GLY A 52 19.019 -0.038 -15.024 1.00 1.00 H new ATOM 0 HA3 GLY A 52 18.699 -1.760 -15.094 1.00 1.00 H new ATOM 657 N ALA A 53 21.416 -1.054 -16.691 1.00 1.00 N ATOM 658 CA ALA A 53 22.854 -1.307 -16.765 1.00 1.00 C ATOM 659 C ALA A 53 23.643 -0.282 -15.970 1.00 1.00 C ATOM 660 O ALA A 53 23.337 0.911 -15.976 1.00 1.00 O ATOM 661 CB ALA A 53 23.310 -1.279 -18.226 1.00 1.00 C ATOM 0 H ALA A 53 20.999 -0.739 -17.567 1.00 1.00 H new ATOM 0 HA ALA A 53 23.042 -2.290 -16.334 1.00 1.00 H new ATOM 0 HB1 ALA A 53 24.382 -1.468 -18.276 1.00 1.00 H new ATOM 0 HB2 ALA A 53 22.779 -2.048 -18.788 1.00 1.00 H new ATOM 0 HB3 ALA A 53 23.093 -0.301 -18.656 1.00 1.00 H new ATOM 667 N GLN A 54 24.676 -0.750 -15.278 1.00 1.00 N ATOM 668 CA GLN A 54 25.533 0.117 -14.467 1.00 1.00 C ATOM 669 C GLN A 54 26.734 0.583 -15.286 1.00 1.00 C ATOM 670 O GLN A 54 27.277 -0.168 -16.098 1.00 1.00 O ATOM 671 CB GLN A 54 26.012 -0.647 -13.231 1.00 1.00 C ATOM 672 CG GLN A 54 24.822 -0.926 -12.312 1.00 1.00 C ATOM 673 CD GLN A 54 25.277 -1.728 -11.100 1.00 1.00 C ATOM 674 OE1 GLN A 54 24.606 -2.788 -10.741 1.00 1.00 O flip ATOM 675 NE2 GLN A 54 26.271 -1.382 -10.463 1.00 1.00 N flip ATOM 0 H GLN A 54 24.944 -1.734 -15.261 1.00 1.00 H new ATOM 0 HA GLN A 54 24.961 0.990 -14.153 1.00 1.00 H new ATOM 0 HB2 GLN A 54 26.483 -1.584 -13.529 1.00 1.00 H new ATOM 0 HB3 GLN A 54 26.766 -0.066 -12.701 1.00 1.00 H new ATOM 0 HG2 GLN A 54 24.373 0.013 -11.989 1.00 1.00 H new ATOM 0 HG3 GLN A 54 24.054 -1.476 -12.855 1.00 1.00 H new ATOM 0 HE21 GLN A 54 26.794 -0.553 -10.745 1.00 1.00 H new ATOM 0 HE22 GLN A 54 26.572 -1.924 -9.653 1.00 1.00 H new ATOM 684 N PHE A 55 27.151 1.827 -15.081 1.00 1.00 N ATOM 685 CA PHE A 55 28.297 2.388 -15.823 1.00 1.00 C ATOM 686 C PHE A 55 29.287 3.088 -14.894 1.00 1.00 C ATOM 687 O PHE A 55 28.915 3.815 -13.974 1.00 1.00 O ATOM 688 CB PHE A 55 27.788 3.392 -16.851 1.00 1.00 C ATOM 689 CG PHE A 55 26.839 2.694 -17.800 1.00 1.00 C ATOM 690 CD1 PHE A 55 25.472 2.630 -17.500 1.00 1.00 C ATOM 691 CD2 PHE A 55 27.322 2.110 -18.979 1.00 1.00 C ATOM 692 CE1 PHE A 55 24.591 1.985 -18.375 1.00 1.00 C ATOM 693 CE2 PHE A 55 26.441 1.464 -19.853 1.00 1.00 C ATOM 694 CZ PHE A 55 25.075 1.404 -19.553 1.00 1.00 C ATOM 0 H PHE A 55 26.723 2.470 -14.415 1.00 1.00 H new ATOM 0 HA PHE A 55 28.815 1.563 -16.312 1.00 1.00 H new ATOM 0 HB2 PHE A 55 27.280 4.217 -16.351 1.00 1.00 H new ATOM 0 HB3 PHE A 55 28.624 3.821 -17.404 1.00 1.00 H new ATOM 0 HD1 PHE A 55 25.098 3.079 -16.592 1.00 1.00 H new ATOM 0 HD2 PHE A 55 28.375 2.159 -19.213 1.00 1.00 H new ATOM 0 HE1 PHE A 55 23.538 1.935 -18.142 1.00 1.00 H new ATOM 0 HE2 PHE A 55 26.815 1.011 -20.759 1.00 1.00 H new ATOM 0 HZ PHE A 55 24.395 0.909 -20.230 1.00 1.00 H new ATOM 704 N ASN A 56 30.574 2.871 -15.149 1.00 1.00 N ATOM 705 CA ASN A 56 31.639 3.489 -14.349 1.00 1.00 C ATOM 706 C ASN A 56 32.041 4.834 -14.951 1.00 1.00 C ATOM 707 O ASN A 56 32.731 5.640 -14.326 1.00 1.00 O ATOM 708 CB ASN A 56 32.859 2.563 -14.304 1.00 1.00 C ATOM 709 CG ASN A 56 33.920 3.152 -13.383 1.00 1.00 C ATOM 710 OD1 ASN A 56 33.590 3.763 -12.366 1.00 1.00 O ATOM 711 ND2 ASN A 56 35.184 3.003 -13.675 1.00 1.00 N ATOM 0 H ASN A 56 30.910 2.272 -15.903 1.00 1.00 H new ATOM 0 HA ASN A 56 31.267 3.650 -13.337 1.00 1.00 H new ATOM 0 HB2 ASN A 56 32.564 1.575 -13.950 1.00 1.00 H new ATOM 0 HB3 ASN A 56 33.266 2.434 -15.307 1.00 1.00 H new ATOM 0 HD21 ASN A 56 35.899 3.393 -13.061 1.00 1.00 H new ATOM 0 HD22 ASN A 56 35.457 2.497 -14.518 1.00 1.00 H new ATOM 718 N ARG A 57 31.604 5.082 -16.181 1.00 1.00 N ATOM 719 CA ARG A 57 31.926 6.344 -16.873 1.00 1.00 C ATOM 720 C ARG A 57 30.737 6.811 -17.732 1.00 1.00 C ATOM 721 O ARG A 57 30.016 5.976 -18.276 1.00 1.00 O ATOM 722 CB ARG A 57 33.153 6.139 -17.770 1.00 1.00 C ATOM 723 CG ARG A 57 34.382 5.823 -16.906 1.00 1.00 C ATOM 724 CD ARG A 57 35.646 5.824 -17.772 1.00 1.00 C ATOM 725 NE ARG A 57 36.778 5.299 -17.010 1.00 1.00 N ATOM 726 CZ ARG A 57 36.872 4.005 -16.719 1.00 1.00 C ATOM 727 NH1 ARG A 57 35.949 3.179 -17.126 1.00 1.00 N ATOM 728 NH2 ARG A 57 37.886 3.562 -16.030 1.00 1.00 N ATOM 0 H ARG A 57 31.030 4.437 -16.724 1.00 1.00 H new ATOM 0 HA ARG A 57 32.138 7.107 -16.124 1.00 1.00 H new ATOM 0 HB2 ARG A 57 32.971 5.324 -18.471 1.00 1.00 H new ATOM 0 HB3 ARG A 57 33.335 7.035 -18.363 1.00 1.00 H new ATOM 0 HG2 ARG A 57 34.476 6.561 -16.110 1.00 1.00 H new ATOM 0 HG3 ARG A 57 34.260 4.851 -16.427 1.00 1.00 H new ATOM 0 HD2 ARG A 57 35.486 5.218 -18.664 1.00 1.00 H new ATOM 0 HD3 ARG A 57 35.864 6.837 -18.110 1.00 1.00 H new ATOM 0 HE ARG A 57 37.509 5.937 -16.696 1.00 1.00 H new ATOM 0 HH11 ARG A 57 35.157 3.526 -17.667 1.00 1.00 H new ATOM 0 HH12 ARG A 57 36.019 2.186 -16.904 1.00 1.00 H new ATOM 0 HH21 ARG A 57 38.609 4.208 -15.713 1.00 1.00 H new ATOM 0 HH22 ARG A 57 37.957 2.569 -15.808 1.00 1.00 H new ATOM 742 N PRO A 58 30.516 8.089 -17.866 1.00 1.00 N ATOM 743 CA PRO A 58 29.378 8.607 -18.687 1.00 1.00 C ATOM 744 C PRO A 58 29.583 8.341 -20.179 1.00 1.00 C ATOM 745 O PRO A 58 28.614 8.213 -20.929 1.00 1.00 O ATOM 746 CB PRO A 58 29.345 10.121 -18.371 1.00 1.00 C ATOM 747 CG PRO A 58 30.752 10.456 -17.968 1.00 1.00 C ATOM 748 CD PRO A 58 31.300 9.200 -17.276 1.00 1.00 C ATOM 0 HA PRO A 58 28.436 8.113 -18.447 1.00 1.00 H new ATOM 0 HB2 PRO A 58 29.033 10.700 -19.240 1.00 1.00 H new ATOM 0 HB3 PRO A 58 28.640 10.343 -17.570 1.00 1.00 H new ATOM 0 HG2 PRO A 58 31.356 10.718 -18.837 1.00 1.00 H new ATOM 0 HG3 PRO A 58 30.772 11.313 -17.295 1.00 1.00 H new ATOM 0 HD2 PRO A 58 32.367 9.077 -17.461 1.00 1.00 H new ATOM 0 HD3 PRO A 58 31.168 9.251 -16.195 1.00 1.00 H new ATOM 756 N ALA A 59 30.839 8.261 -20.607 1.00 1.00 N ATOM 757 CA ALA A 59 31.149 8.013 -22.008 1.00 1.00 C ATOM 758 C ALA A 59 30.585 6.668 -22.439 1.00 1.00 C ATOM 759 O ALA A 59 30.055 6.530 -23.542 1.00 1.00 O ATOM 760 CB ALA A 59 32.664 8.026 -22.227 1.00 1.00 C ATOM 0 H ALA A 59 31.656 8.364 -20.005 1.00 1.00 H new ATOM 0 HA ALA A 59 30.695 8.802 -22.607 1.00 1.00 H new ATOM 0 HB1 ALA A 59 32.881 7.839 -23.279 1.00 1.00 H new ATOM 0 HB2 ALA A 59 33.065 8.998 -21.941 1.00 1.00 H new ATOM 0 HB3 ALA A 59 33.126 7.250 -21.618 1.00 1.00 H new ATOM 766 N ASN A 60 30.692 5.673 -21.565 1.00 1.00 N ATOM 767 CA ASN A 60 30.185 4.343 -21.857 1.00 1.00 C ATOM 768 C ASN A 60 28.671 4.389 -22.018 1.00 1.00 C ATOM 769 O ASN A 60 28.112 3.703 -22.872 1.00 1.00 O ATOM 770 CB ASN A 60 30.569 3.371 -20.734 1.00 1.00 C ATOM 771 CG ASN A 60 32.077 3.128 -20.743 1.00 1.00 C ATOM 772 OD1 ASN A 60 32.737 3.345 -21.760 1.00 1.00 O ATOM 773 ND2 ASN A 60 32.665 2.691 -19.664 1.00 1.00 N ATOM 0 H ASN A 60 31.127 5.766 -20.647 1.00 1.00 H new ATOM 0 HA ASN A 60 30.629 3.992 -22.788 1.00 1.00 H new ATOM 0 HB2 ASN A 60 30.264 3.778 -19.770 1.00 1.00 H new ATOM 0 HB3 ASN A 60 30.040 2.427 -20.863 1.00 1.00 H new ATOM 0 HD21 ASN A 60 33.672 2.529 -19.662 1.00 1.00 H new ATOM 0 HD22 ASN A 60 32.118 2.512 -18.822 1.00 1.00 H new ATOM 780 N LEU A 61 28.002 5.196 -21.202 1.00 1.00 N ATOM 781 CA LEU A 61 26.551 5.322 -21.268 1.00 1.00 C ATOM 782 C LEU A 61 26.162 5.870 -22.632 1.00 1.00 C ATOM 783 O LEU A 61 25.208 5.405 -23.255 1.00 1.00 O ATOM 784 CB LEU A 61 26.036 6.269 -20.134 1.00 1.00 C ATOM 785 CG LEU A 61 24.809 5.672 -19.414 1.00 1.00 C ATOM 786 CD1 LEU A 61 24.473 6.497 -18.172 1.00 1.00 C ATOM 787 CD2 LEU A 61 23.599 5.666 -20.349 1.00 1.00 C ATOM 0 H LEU A 61 28.442 5.774 -20.486 1.00 1.00 H new ATOM 0 HA LEU A 61 26.094 4.343 -21.127 1.00 1.00 H new ATOM 0 HB2 LEU A 61 26.834 6.442 -19.412 1.00 1.00 H new ATOM 0 HB3 LEU A 61 25.774 7.238 -20.559 1.00 1.00 H new ATOM 0 HG LEU A 61 25.048 4.650 -19.120 1.00 1.00 H new ATOM 0 HD11 LEU A 61 23.605 6.066 -17.673 1.00 1.00 H new ATOM 0 HD12 LEU A 61 25.324 6.492 -17.491 1.00 1.00 H new ATOM 0 HD13 LEU A 61 24.250 7.523 -18.466 1.00 1.00 H new ATOM 0 HD21 LEU A 61 22.740 5.242 -19.829 1.00 1.00 H new ATOM 0 HD22 LEU A 61 23.371 6.687 -20.655 1.00 1.00 H new ATOM 0 HD23 LEU A 61 23.823 5.064 -21.230 1.00 1.00 H new ATOM 799 N LYS A 62 26.904 6.868 -23.100 1.00 1.00 N ATOM 800 CA LYS A 62 26.636 7.487 -24.390 1.00 1.00 C ATOM 801 C LYS A 62 26.601 6.406 -25.464 1.00 1.00 C ATOM 802 O LYS A 62 25.775 6.432 -26.375 1.00 1.00 O ATOM 803 CB LYS A 62 27.737 8.509 -24.705 1.00 1.00 C ATOM 804 CG LYS A 62 27.387 9.310 -25.969 1.00 1.00 C ATOM 805 CD LYS A 62 28.593 10.158 -26.410 1.00 1.00 C ATOM 806 CE LYS A 62 28.941 11.220 -25.349 1.00 1.00 C ATOM 807 NZ LYS A 62 27.698 11.886 -24.858 1.00 1.00 N ATOM 0 H LYS A 62 27.700 7.266 -22.601 1.00 1.00 H new ATOM 0 HA LYS A 62 25.675 8.000 -24.364 1.00 1.00 H new ATOM 0 HB2 LYS A 62 27.863 9.188 -23.861 1.00 1.00 H new ATOM 0 HB3 LYS A 62 28.688 7.995 -24.845 1.00 1.00 H new ATOM 0 HG2 LYS A 62 27.098 8.631 -26.771 1.00 1.00 H new ATOM 0 HG3 LYS A 62 26.531 9.956 -25.774 1.00 1.00 H new ATOM 0 HD2 LYS A 62 29.454 9.511 -26.578 1.00 1.00 H new ATOM 0 HD3 LYS A 62 28.371 10.646 -27.359 1.00 1.00 H new ATOM 0 HE2 LYS A 62 29.466 10.753 -24.515 1.00 1.00 H new ATOM 0 HE3 LYS A 62 29.616 11.962 -25.775 1.00 1.00 H new ATOM 0 HZ1 LYS A 62 27.938 12.812 -24.451 1.00 1.00 H new ATOM 0 HZ2 LYS A 62 27.038 12.017 -25.651 1.00 1.00 H new ATOM 0 HZ3 LYS A 62 27.251 11.293 -24.130 1.00 1.00 H new ATOM 821 N THR A 63 27.509 5.441 -25.345 1.00 1.00 N ATOM 822 CA THR A 63 27.581 4.337 -26.284 1.00 1.00 C ATOM 823 C THR A 63 26.323 3.474 -26.161 1.00 1.00 C ATOM 824 O THR A 63 25.830 2.932 -27.150 1.00 1.00 O ATOM 825 CB THR A 63 28.839 3.501 -26.014 1.00 1.00 C ATOM 826 OG1 THR A 63 29.961 4.367 -25.895 1.00 1.00 O ATOM 827 CG2 THR A 63 29.072 2.519 -27.167 1.00 1.00 C ATOM 0 H THR A 63 28.207 5.406 -24.602 1.00 1.00 H new ATOM 0 HA THR A 63 27.639 4.728 -27.300 1.00 1.00 H new ATOM 0 HB THR A 63 28.706 2.940 -25.089 1.00 1.00 H new ATOM 0 HG1 THR A 63 30.766 3.837 -25.721 1.00 1.00 H new ATOM 0 HG21 THR A 63 29.967 1.929 -26.968 1.00 1.00 H new ATOM 0 HG22 THR A 63 28.213 1.855 -27.258 1.00 1.00 H new ATOM 0 HG23 THR A 63 29.202 3.073 -28.096 1.00 1.00 H new ATOM 835 N HIS A 64 25.821 3.352 -24.937 1.00 1.00 N ATOM 836 CA HIS A 64 24.613 2.567 -24.675 1.00 1.00 C ATOM 837 C HIS A 64 23.385 3.324 -25.183 1.00 1.00 C ATOM 838 O HIS A 64 22.487 2.754 -25.802 1.00 1.00 O ATOM 839 CB HIS A 64 24.481 2.297 -23.176 1.00 1.00 C ATOM 840 CG HIS A 64 23.266 1.451 -22.914 1.00 1.00 C ATOM 841 ND1 HIS A 64 23.222 0.100 -23.222 1.00 1.00 N ATOM 842 CD2 HIS A 64 22.042 1.751 -22.372 1.00 1.00 C ATOM 843 CE1 HIS A 64 22.008 -0.360 -22.865 1.00 1.00 C ATOM 844 NE2 HIS A 64 21.248 0.605 -22.341 1.00 1.00 N ATOM 0 H HIS A 64 26.229 3.785 -24.109 1.00 1.00 H new ATOM 0 HA HIS A 64 24.685 1.614 -25.199 1.00 1.00 H new ATOM 0 HB2 HIS A 64 25.374 1.791 -22.809 1.00 1.00 H new ATOM 0 HB3 HIS A 64 24.403 3.239 -22.633 1.00 1.00 H new ATOM 0 HD1 HIS A 64 23.973 -0.447 -23.643 1.00 1.00 H new ATOM 0 HD2 HIS A 64 21.739 2.727 -22.022 1.00 1.00 H new ATOM 0 HE1 HIS A 64 21.688 -1.384 -22.987 1.00 1.00 H new ATOM 852 N THR A 65 23.355 4.627 -24.923 1.00 1.00 N ATOM 853 CA THR A 65 22.229 5.448 -25.368 1.00 1.00 C ATOM 854 C THR A 65 22.054 5.298 -26.878 1.00 1.00 C ATOM 855 O THR A 65 20.936 5.322 -27.393 1.00 1.00 O ATOM 856 CB THR A 65 22.462 6.928 -25.021 1.00 1.00 C ATOM 857 OG1 THR A 65 23.713 7.342 -25.542 1.00 1.00 O ATOM 858 CG2 THR A 65 22.450 7.131 -23.500 1.00 1.00 C ATOM 0 H THR A 65 24.082 5.132 -24.416 1.00 1.00 H new ATOM 0 HA THR A 65 21.328 5.110 -24.856 1.00 1.00 H new ATOM 0 HB THR A 65 21.662 7.523 -25.461 1.00 1.00 H new ATOM 0 HG1 THR A 65 24.269 6.555 -25.722 1.00 1.00 H new ATOM 0 HG21 THR A 65 22.616 8.184 -23.272 1.00 1.00 H new ATOM 0 HG22 THR A 65 21.485 6.821 -23.099 1.00 1.00 H new ATOM 0 HG23 THR A 65 23.240 6.532 -23.047 1.00 1.00 H new ATOM 866 N ARG A 66 23.170 5.129 -27.580 1.00 1.00 N ATOM 867 CA ARG A 66 23.145 4.966 -29.028 1.00 1.00 C ATOM 868 C ARG A 66 22.283 3.763 -29.408 1.00 1.00 C ATOM 869 O ARG A 66 21.617 3.774 -30.443 1.00 1.00 O ATOM 870 CB ARG A 66 24.573 4.769 -29.556 1.00 1.00 C ATOM 871 CG ARG A 66 24.578 4.710 -31.090 1.00 1.00 C ATOM 872 CD ARG A 66 26.009 4.480 -31.577 1.00 1.00 C ATOM 873 NE ARG A 66 26.056 4.514 -33.041 1.00 1.00 N ATOM 874 CZ ARG A 66 26.211 5.653 -33.712 1.00 1.00 C ATOM 875 NH1 ARG A 66 26.288 6.781 -33.067 1.00 1.00 N ATOM 876 NH2 ARG A 66 26.272 5.639 -35.014 1.00 1.00 N ATOM 0 H ARG A 66 24.103 5.101 -27.169 1.00 1.00 H new ATOM 0 HA ARG A 66 22.717 5.863 -29.476 1.00 1.00 H new ATOM 0 HB2 ARG A 66 25.208 5.587 -29.216 1.00 1.00 H new ATOM 0 HB3 ARG A 66 24.993 3.849 -29.150 1.00 1.00 H new ATOM 0 HG2 ARG A 66 23.929 3.906 -31.438 1.00 1.00 H new ATOM 0 HG3 ARG A 66 24.185 5.639 -31.503 1.00 1.00 H new ATOM 0 HD2 ARG A 66 26.668 5.245 -31.167 1.00 1.00 H new ATOM 0 HD3 ARG A 66 26.374 3.518 -31.216 1.00 1.00 H new ATOM 0 HE ARG A 66 25.967 3.641 -33.560 1.00 1.00 H new ATOM 0 HH11 ARG A 66 26.230 6.791 -32.049 1.00 1.00 H new ATOM 0 HH12 ARG A 66 26.407 7.655 -33.580 1.00 1.00 H new ATOM 0 HH21 ARG A 66 26.201 4.755 -35.518 1.00 1.00 H new ATOM 0 HH22 ARG A 66 26.391 6.512 -35.528 1.00 1.00 H new