USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 100:sc= -0.207 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -1.26 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -95:sc= 0.252 USER MOD Single : A 27 GLN : amide:sc= -0.217 K(o=-0.22,f=-2.2!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 37 GLN : amide:sc= -0.119 K(o=-0.12,f=-1.3!) USER MOD Single : A 38 SER OG : rot 94:sc= 0.697 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 101:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -30.950 5.153 15.138 1.00 0.00 N ATOM 53 CA THR A 5 -29.504 5.523 15.089 1.00 0.00 C ATOM 54 C THR A 5 -28.709 4.456 14.332 1.00 0.00 C ATOM 55 O THR A 5 -27.722 4.746 13.685 1.00 0.00 O ATOM 56 CB THR A 5 -29.057 5.597 16.553 1.00 0.00 C ATOM 57 OG1 THR A 5 -27.684 5.959 16.608 1.00 0.00 O ATOM 58 CG2 THR A 5 -29.254 4.236 17.225 1.00 0.00 C ATOM 0 HA THR A 5 -29.338 6.467 14.569 1.00 0.00 H new ATOM 0 HB THR A 5 -29.654 6.344 17.076 1.00 0.00 H new ATOM 0 HG1 THR A 5 -27.396 6.009 17.543 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.935 4.294 18.266 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.307 3.959 17.184 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.660 3.484 16.705 1.00 0.00 H new ATOM 66 N THR A 6 -29.134 3.222 14.407 1.00 0.00 N ATOM 67 CA THR A 6 -28.407 2.130 13.691 1.00 0.00 C ATOM 68 C THR A 6 -28.230 2.490 12.212 1.00 0.00 C ATOM 69 O THR A 6 -27.311 2.035 11.559 1.00 0.00 O ATOM 70 CB THR A 6 -29.298 0.894 13.838 1.00 0.00 C ATOM 71 OG1 THR A 6 -30.567 1.156 13.254 1.00 0.00 O ATOM 72 CG2 THR A 6 -29.473 0.560 15.319 1.00 0.00 C ATOM 0 H THR A 6 -29.954 2.922 14.934 1.00 0.00 H new ATOM 0 HA THR A 6 -27.410 1.965 14.099 1.00 0.00 H new ATOM 0 HB THR A 6 -28.833 0.048 13.332 1.00 0.00 H new ATOM 0 HG1 THR A 6 -31.139 0.365 13.345 1.00 0.00 H new ATOM 0 HG21 THR A 6 -30.108 -0.320 15.421 1.00 0.00 H new ATOM 0 HG22 THR A 6 -28.499 0.358 15.764 1.00 0.00 H new ATOM 0 HG23 THR A 6 -29.938 1.403 15.830 1.00 0.00 H new ATOM 80 N GLU A 7 -29.104 3.304 11.682 1.00 0.00 N ATOM 81 CA GLU A 7 -28.988 3.693 10.245 1.00 0.00 C ATOM 82 C GLU A 7 -27.741 4.555 10.029 1.00 0.00 C ATOM 83 O GLU A 7 -26.921 4.272 9.178 1.00 0.00 O ATOM 84 CB GLU A 7 -30.254 4.498 9.947 1.00 0.00 C ATOM 85 CG GLU A 7 -30.309 4.827 8.454 1.00 0.00 C ATOM 86 CD GLU A 7 -31.767 4.874 7.994 1.00 0.00 C ATOM 87 OE1 GLU A 7 -32.535 5.604 8.598 1.00 0.00 O ATOM 88 OE2 GLU A 7 -32.091 4.179 7.045 1.00 0.00 O ATOM 0 H GLU A 7 -29.892 3.716 12.181 1.00 0.00 H new ATOM 0 HA GLU A 7 -28.893 2.827 9.590 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -31.137 3.929 10.238 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -30.260 5.417 10.533 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -29.826 5.785 8.264 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -29.761 4.076 7.885 1.00 0.00 H new ATOM 95 N VAL A 8 -27.592 5.604 10.795 1.00 0.00 N ATOM 96 CA VAL A 8 -26.398 6.483 10.632 1.00 0.00 C ATOM 97 C VAL A 8 -25.148 5.791 11.184 1.00 0.00 C ATOM 98 O VAL A 8 -24.042 6.052 10.753 1.00 0.00 O ATOM 99 CB VAL A 8 -26.716 7.752 11.432 1.00 0.00 C ATOM 100 CG1 VAL A 8 -27.970 8.415 10.859 1.00 0.00 C ATOM 101 CG2 VAL A 8 -26.958 7.397 12.902 1.00 0.00 C ATOM 0 H VAL A 8 -28.245 5.889 11.525 1.00 0.00 H new ATOM 0 HA VAL A 8 -26.195 6.709 9.585 1.00 0.00 H new ATOM 0 HB VAL A 8 -25.872 8.438 11.362 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -28.197 9.317 11.427 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -27.798 8.677 9.815 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -28.810 7.724 10.926 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -27.183 8.304 13.463 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -27.798 6.707 12.976 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -26.065 6.927 13.315 1.00 0.00 H new ATOM 111 N ARG A 9 -25.315 4.910 12.134 1.00 0.00 N ATOM 112 CA ARG A 9 -24.136 4.199 12.713 1.00 0.00 C ATOM 113 C ARG A 9 -23.624 3.142 11.731 1.00 0.00 C ATOM 114 O ARG A 9 -22.435 2.982 11.538 1.00 0.00 O ATOM 115 CB ARG A 9 -24.656 3.540 13.990 1.00 0.00 C ATOM 116 CG ARG A 9 -24.273 4.393 15.202 1.00 0.00 C ATOM 117 CD ARG A 9 -23.958 3.483 16.394 1.00 0.00 C ATOM 118 NE ARG A 9 -24.906 3.907 17.463 1.00 0.00 N ATOM 119 CZ ARG A 9 -24.448 4.381 18.589 1.00 0.00 C ATOM 120 NH1 ARG A 9 -23.661 3.653 19.332 1.00 0.00 N ATOM 121 NH2 ARG A 9 -24.777 5.584 18.972 1.00 0.00 N ATOM 0 H ARG A 9 -26.217 4.651 12.535 1.00 0.00 H new ATOM 0 HA ARG A 9 -23.304 4.874 12.915 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -25.739 3.429 13.939 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -24.237 2.539 14.091 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -23.407 5.011 14.965 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -25.089 5.070 15.455 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -24.097 2.433 16.137 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -22.923 3.598 16.716 1.00 0.00 H new ATOM 0 HE ARG A 9 -25.912 3.827 17.314 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -23.403 2.713 19.033 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -23.303 4.024 20.212 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -25.392 6.154 18.391 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -24.419 5.955 19.852 1.00 0.00 H new ATOM 135 N GLU A 10 -24.518 2.417 11.111 1.00 0.00 N ATOM 136 CA GLU A 10 -24.087 1.369 10.141 1.00 0.00 C ATOM 137 C GLU A 10 -23.586 2.017 8.848 1.00 0.00 C ATOM 138 O GLU A 10 -22.688 1.515 8.201 1.00 0.00 O ATOM 139 CB GLU A 10 -25.341 0.535 9.874 1.00 0.00 C ATOM 140 CG GLU A 10 -24.949 -0.771 9.181 1.00 0.00 C ATOM 141 CD GLU A 10 -24.745 -1.864 10.233 1.00 0.00 C ATOM 142 OE1 GLU A 10 -24.187 -1.561 11.274 1.00 0.00 O ATOM 143 OE2 GLU A 10 -25.152 -2.986 9.977 1.00 0.00 O ATOM 0 H GLU A 10 -25.527 2.506 11.235 1.00 0.00 H new ATOM 0 HA GLU A 10 -23.269 0.761 10.527 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -25.855 0.321 10.811 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -26.037 1.095 9.250 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -25.726 -1.069 8.477 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -24.034 -0.630 8.605 1.00 0.00 H new ATOM 150 N ARG A 11 -24.162 3.125 8.467 1.00 0.00 N ATOM 151 CA ARG A 11 -23.721 3.807 7.213 1.00 0.00 C ATOM 152 C ARG A 11 -22.311 4.379 7.385 1.00 0.00 C ATOM 153 O ARG A 11 -21.429 4.128 6.587 1.00 0.00 O ATOM 154 CB ARG A 11 -24.733 4.934 6.993 1.00 0.00 C ATOM 155 CG ARG A 11 -25.731 4.524 5.907 1.00 0.00 C ATOM 156 CD ARG A 11 -25.153 4.861 4.530 1.00 0.00 C ATOM 157 NE ARG A 11 -25.561 3.727 3.653 1.00 0.00 N ATOM 158 CZ ARG A 11 -24.961 3.539 2.509 1.00 0.00 C ATOM 159 NH1 ARG A 11 -25.050 4.440 1.570 1.00 0.00 N ATOM 160 NH2 ARG A 11 -24.273 2.449 2.305 1.00 0.00 N ATOM 0 H ARG A 11 -24.919 3.589 8.969 1.00 0.00 H new ATOM 0 HA ARG A 11 -23.684 3.122 6.366 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -25.260 5.150 7.922 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -24.216 5.848 6.700 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -25.940 3.456 5.974 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -26.678 5.044 6.053 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -25.545 5.808 4.159 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -24.068 4.958 4.570 1.00 0.00 H new ATOM 0 HE ARG A 11 -26.309 3.098 3.947 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -25.588 5.291 1.730 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -24.581 4.293 0.676 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -24.204 1.744 3.039 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -23.804 2.302 1.411 1.00 0.00 H new ATOM 174 N ARG A 12 -22.092 5.147 8.418 1.00 0.00 N ATOM 175 CA ARG A 12 -20.737 5.733 8.638 1.00 0.00 C ATOM 176 C ARG A 12 -19.713 4.624 8.891 1.00 0.00 C ATOM 177 O ARG A 12 -18.546 4.763 8.579 1.00 0.00 O ATOM 178 CB ARG A 12 -20.880 6.633 9.870 1.00 0.00 C ATOM 179 CG ARG A 12 -21.329 5.799 11.074 1.00 0.00 C ATOM 180 CD ARG A 12 -20.100 5.327 11.858 1.00 0.00 C ATOM 181 NE ARG A 12 -20.299 5.854 13.238 1.00 0.00 N ATOM 182 CZ ARG A 12 -19.821 5.201 14.260 1.00 0.00 C ATOM 183 NH1 ARG A 12 -20.095 3.933 14.411 1.00 0.00 N ATOM 184 NH2 ARG A 12 -19.071 5.815 15.134 1.00 0.00 N ATOM 0 H ARG A 12 -22.791 5.394 9.118 1.00 0.00 H new ATOM 0 HA ARG A 12 -20.387 6.292 7.771 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -19.930 7.120 10.088 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -21.605 7.423 9.672 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -21.978 6.392 11.718 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -21.911 4.941 10.738 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -20.025 4.240 11.858 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -19.179 5.710 11.418 1.00 0.00 H new ATOM 0 HE ARG A 12 -20.809 6.725 13.383 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -20.683 3.454 13.729 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -19.721 3.422 15.211 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -18.859 6.806 15.017 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -18.697 5.304 15.934 1.00 0.00 H new ATOM 198 N ARG A 13 -20.138 3.525 9.457 1.00 0.00 N ATOM 199 CA ARG A 13 -19.186 2.406 9.733 1.00 0.00 C ATOM 200 C ARG A 13 -18.774 1.718 8.426 1.00 0.00 C ATOM 201 O ARG A 13 -17.669 1.227 8.297 1.00 0.00 O ATOM 202 CB ARG A 13 -19.962 1.437 10.625 1.00 0.00 C ATOM 203 CG ARG A 13 -18.998 0.412 11.228 1.00 0.00 C ATOM 204 CD ARG A 13 -19.544 -0.074 12.572 1.00 0.00 C ATOM 205 NE ARG A 13 -18.337 -0.381 13.388 1.00 0.00 N ATOM 206 CZ ARG A 13 -18.250 -1.518 14.023 1.00 0.00 C ATOM 207 NH1 ARG A 13 -18.962 -1.722 15.097 1.00 0.00 N ATOM 208 NH2 ARG A 13 -17.452 -2.452 13.581 1.00 0.00 N ATOM 0 H ARG A 13 -21.103 3.353 9.740 1.00 0.00 H new ATOM 0 HA ARG A 13 -18.269 2.756 10.208 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -20.470 1.985 11.419 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -20.732 0.929 10.044 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -18.874 -0.431 10.548 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -18.013 0.859 11.364 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -20.159 0.690 13.048 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -20.172 -0.956 12.448 1.00 0.00 H new ATOM 0 HE ARG A 13 -17.578 0.297 13.451 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -19.587 -0.993 15.441 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.894 -2.611 15.593 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -16.897 -2.293 12.740 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -17.383 -3.341 14.077 1.00 0.00 H new ATOM 222 N SER A 14 -19.653 1.676 7.460 1.00 0.00 N ATOM 223 CA SER A 14 -19.314 1.015 6.161 1.00 0.00 C ATOM 224 C SER A 14 -18.065 1.649 5.541 1.00 0.00 C ATOM 225 O SER A 14 -17.321 0.999 4.833 1.00 0.00 O ATOM 226 CB SER A 14 -20.525 1.235 5.250 1.00 0.00 C ATOM 227 OG SER A 14 -21.615 1.743 6.008 1.00 0.00 O ATOM 0 H SER A 14 -20.592 2.070 7.512 1.00 0.00 H new ATOM 0 HA SER A 14 -19.100 -0.045 6.301 1.00 0.00 H new ATOM 0 HB2 SER A 14 -20.269 1.932 4.452 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.808 0.296 4.774 1.00 0.00 H new ATOM 0 HG SER A 14 -21.680 2.712 5.879 1.00 0.00 H new ATOM 233 N TYR A 15 -17.839 2.915 5.790 1.00 0.00 N ATOM 234 CA TYR A 15 -16.644 3.605 5.206 1.00 0.00 C ATOM 235 C TYR A 15 -15.386 2.728 5.326 1.00 0.00 C ATOM 236 O TYR A 15 -14.469 2.836 4.536 1.00 0.00 O ATOM 237 CB TYR A 15 -16.502 4.909 6.010 1.00 0.00 C ATOM 238 CG TYR A 15 -15.589 4.708 7.201 1.00 0.00 C ATOM 239 CD1 TYR A 15 -15.967 3.852 8.241 1.00 0.00 C ATOM 240 CD2 TYR A 15 -14.362 5.382 7.262 1.00 0.00 C ATOM 241 CE1 TYR A 15 -15.121 3.669 9.341 1.00 0.00 C ATOM 242 CE2 TYR A 15 -13.517 5.200 8.363 1.00 0.00 C ATOM 243 CZ TYR A 15 -13.896 4.343 9.402 1.00 0.00 C ATOM 244 OH TYR A 15 -13.062 4.163 10.487 1.00 0.00 O ATOM 0 H TYR A 15 -18.432 3.504 6.375 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.765 3.802 4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -16.104 5.695 5.369 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.483 5.241 6.350 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -16.912 3.332 8.195 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -14.068 6.042 6.459 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -15.414 3.007 10.143 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -12.572 5.721 8.410 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.253 4.703 10.371 1.00 0.00 H new ATOM 254 N LEU A 16 -15.342 1.861 6.302 1.00 0.00 N ATOM 255 CA LEU A 16 -14.152 0.980 6.463 1.00 0.00 C ATOM 256 C LEU A 16 -14.592 -0.464 6.684 1.00 0.00 C ATOM 257 O LEU A 16 -13.949 -1.224 7.379 1.00 0.00 O ATOM 258 CB LEU A 16 -13.411 1.524 7.688 1.00 0.00 C ATOM 259 CG LEU A 16 -12.145 0.698 7.958 1.00 0.00 C ATOM 260 CD1 LEU A 16 -11.359 0.489 6.658 1.00 0.00 C ATOM 261 CD2 LEU A 16 -11.263 1.440 8.964 1.00 0.00 C ATOM 0 H LEU A 16 -16.079 1.726 6.994 1.00 0.00 H new ATOM 0 HA LEU A 16 -13.514 0.980 5.579 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -13.144 2.568 7.525 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -14.065 1.494 8.559 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.435 -0.273 8.359 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.464 -0.098 6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.982 -0.040 5.937 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.071 1.457 6.247 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.363 0.857 9.158 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.985 2.412 8.556 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.812 1.581 9.895 1.00 0.00 H new ATOM 273 N THR A 17 -15.682 -0.856 6.089 1.00 0.00 N ATOM 274 CA THR A 17 -16.148 -2.258 6.266 1.00 0.00 C ATOM 275 C THR A 17 -15.038 -3.236 5.833 1.00 0.00 C ATOM 276 O THR A 17 -14.736 -4.171 6.547 1.00 0.00 O ATOM 277 CB THR A 17 -17.408 -2.386 5.390 1.00 0.00 C ATOM 278 OG1 THR A 17 -18.556 -2.160 6.195 1.00 0.00 O ATOM 279 CG2 THR A 17 -17.496 -3.785 4.770 1.00 0.00 C ATOM 0 H THR A 17 -16.267 -0.271 5.492 1.00 0.00 H new ATOM 0 HA THR A 17 -16.378 -2.499 7.304 1.00 0.00 H new ATOM 0 HB THR A 17 -17.356 -1.650 4.588 1.00 0.00 H new ATOM 0 HG1 THR A 17 -19.363 -2.238 5.644 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.393 -3.855 4.155 1.00 0.00 H new ATOM 0 HG22 THR A 17 -16.617 -3.965 4.151 1.00 0.00 H new ATOM 0 HG23 THR A 17 -17.541 -4.532 5.562 1.00 0.00 H new ATOM 287 N PRO A 18 -14.455 -2.986 4.682 1.00 0.00 N ATOM 288 CA PRO A 18 -13.374 -3.848 4.179 1.00 0.00 C ATOM 289 C PRO A 18 -12.025 -3.288 4.621 1.00 0.00 C ATOM 290 O PRO A 18 -11.419 -2.491 3.931 1.00 0.00 O ATOM 291 CB PRO A 18 -13.527 -3.744 2.669 1.00 0.00 C ATOM 292 CG PRO A 18 -14.209 -2.426 2.418 1.00 0.00 C ATOM 293 CD PRO A 18 -14.734 -1.904 3.740 1.00 0.00 C ATOM 0 HA PRO A 18 -13.423 -4.875 4.542 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.557 -3.783 2.174 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.119 -4.572 2.278 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.510 -1.714 1.979 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.026 -2.550 1.707 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -14.233 -0.981 4.032 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.801 -1.685 3.688 1.00 0.00 H new ATOM 301 N VAL A 19 -11.558 -3.684 5.767 1.00 0.00 N ATOM 302 CA VAL A 19 -10.252 -3.158 6.254 1.00 0.00 C ATOM 303 C VAL A 19 -9.091 -3.883 5.576 1.00 0.00 C ATOM 304 O VAL A 19 -7.943 -3.512 5.719 1.00 0.00 O ATOM 305 CB VAL A 19 -10.248 -3.424 7.759 1.00 0.00 C ATOM 306 CG1 VAL A 19 -8.940 -2.915 8.369 1.00 0.00 C ATOM 307 CG2 VAL A 19 -11.426 -2.698 8.414 1.00 0.00 C ATOM 0 H VAL A 19 -12.020 -4.347 6.389 1.00 0.00 H new ATOM 0 HA VAL A 19 -10.131 -2.099 6.028 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.338 -4.496 7.932 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.940 -3.106 9.442 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.098 -3.432 7.909 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.848 -1.843 8.191 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -11.420 -2.890 9.487 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.337 -1.626 8.236 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.360 -3.060 7.986 1.00 0.00 H new ATOM 317 N ARG A 20 -9.390 -4.909 4.839 1.00 0.00 N ATOM 318 CA ARG A 20 -8.320 -5.681 4.131 1.00 0.00 C ATOM 319 C ARG A 20 -7.361 -4.733 3.399 1.00 0.00 C ATOM 320 O ARG A 20 -6.188 -5.016 3.253 1.00 0.00 O ATOM 321 CB ARG A 20 -9.066 -6.566 3.127 1.00 0.00 C ATOM 322 CG ARG A 20 -10.101 -5.731 2.366 1.00 0.00 C ATOM 323 CD ARG A 20 -10.470 -6.439 1.059 1.00 0.00 C ATOM 324 NE ARG A 20 -11.048 -5.375 0.193 1.00 0.00 N ATOM 325 CZ ARG A 20 -11.106 -5.547 -1.100 1.00 0.00 C ATOM 326 NH1 ARG A 20 -11.810 -6.528 -1.596 1.00 0.00 N ATOM 327 NH2 ARG A 20 -10.461 -4.738 -1.895 1.00 0.00 N ATOM 0 H ARG A 20 -10.338 -5.255 4.690 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.714 -6.265 4.824 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.360 -7.012 2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.559 -7.386 3.648 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.991 -5.590 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.699 -4.740 2.154 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.594 -6.893 0.595 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.189 -7.240 1.233 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.398 -4.512 0.609 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.314 -7.159 -0.974 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.856 -6.663 -2.606 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.912 -3.971 -1.506 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.506 -4.872 -2.905 1.00 0.00 H new ATOM 341 N ASP A 21 -7.850 -3.609 2.943 1.00 0.00 N ATOM 342 CA ASP A 21 -6.962 -2.645 2.228 1.00 0.00 C ATOM 343 C ASP A 21 -6.099 -1.886 3.228 1.00 0.00 C ATOM 344 O ASP A 21 -4.982 -1.501 2.947 1.00 0.00 O ATOM 345 CB ASP A 21 -7.909 -1.693 1.491 1.00 0.00 C ATOM 346 CG ASP A 21 -7.701 -1.829 -0.019 1.00 0.00 C ATOM 347 OD1 ASP A 21 -7.716 -2.949 -0.502 1.00 0.00 O ATOM 348 OD2 ASP A 21 -7.529 -0.809 -0.668 1.00 0.00 O ATOM 0 H ASP A 21 -8.823 -3.318 3.034 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.281 -3.144 1.539 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.943 -1.922 1.748 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.723 -0.665 1.803 1.00 0.00 H new ATOM 353 N GLU A 22 -6.624 -1.675 4.393 1.00 0.00 N ATOM 354 CA GLU A 22 -5.870 -0.944 5.442 1.00 0.00 C ATOM 355 C GLU A 22 -4.809 -1.855 6.062 1.00 0.00 C ATOM 356 O GLU A 22 -3.763 -1.405 6.489 1.00 0.00 O ATOM 357 CB GLU A 22 -6.918 -0.553 6.485 1.00 0.00 C ATOM 358 CG GLU A 22 -7.706 0.661 5.987 1.00 0.00 C ATOM 359 CD GLU A 22 -6.874 1.928 6.190 1.00 0.00 C ATOM 360 OE1 GLU A 22 -6.552 2.226 7.328 1.00 0.00 O ATOM 361 OE2 GLU A 22 -6.574 2.580 5.203 1.00 0.00 O ATOM 0 H GLU A 22 -7.557 -1.981 4.670 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.348 -0.074 5.044 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.594 -1.388 6.668 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.434 -0.321 7.434 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.952 0.540 4.932 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.649 0.742 6.527 1.00 0.00 H new ATOM 368 N GLU A 23 -5.072 -3.133 6.115 1.00 0.00 N ATOM 369 CA GLU A 23 -4.081 -4.077 6.710 1.00 0.00 C ATOM 370 C GLU A 23 -2.945 -4.342 5.720 1.00 0.00 C ATOM 371 O GLU A 23 -1.782 -4.183 6.039 1.00 0.00 O ATOM 372 CB GLU A 23 -4.867 -5.362 6.979 1.00 0.00 C ATOM 373 CG GLU A 23 -5.284 -5.408 8.450 1.00 0.00 C ATOM 374 CD GLU A 23 -6.198 -6.612 8.685 1.00 0.00 C ATOM 375 OE1 GLU A 23 -7.273 -6.635 8.108 1.00 0.00 O ATOM 376 OE2 GLU A 23 -5.807 -7.489 9.437 1.00 0.00 O ATOM 0 H GLU A 23 -5.930 -3.565 5.772 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.627 -3.680 7.618 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.748 -5.402 6.339 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.257 -6.232 6.736 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.402 -5.478 9.087 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.801 -4.487 8.721 1.00 0.00 H new ATOM 383 N SER A 24 -3.271 -4.744 4.521 1.00 0.00 N ATOM 384 CA SER A 24 -2.209 -5.020 3.508 1.00 0.00 C ATOM 385 C SER A 24 -1.386 -3.755 3.245 1.00 0.00 C ATOM 386 O SER A 24 -0.172 -3.792 3.203 1.00 0.00 O ATOM 387 CB SER A 24 -2.962 -5.440 2.246 1.00 0.00 C ATOM 388 OG SER A 24 -3.109 -6.854 2.236 1.00 0.00 O ATOM 0 H SER A 24 -4.227 -4.894 4.198 1.00 0.00 H new ATOM 0 HA SER A 24 -1.512 -5.789 3.841 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.941 -4.961 2.216 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.420 -5.113 1.359 1.00 0.00 H new ATOM 0 HG SER A 24 -3.593 -7.127 1.429 1.00 0.00 H new ATOM 394 N GLU A 25 -2.039 -2.638 3.069 1.00 0.00 N ATOM 395 CA GLU A 25 -1.295 -1.370 2.809 1.00 0.00 C ATOM 396 C GLU A 25 -0.392 -1.031 3.997 1.00 0.00 C ATOM 397 O GLU A 25 0.737 -0.614 3.832 1.00 0.00 O ATOM 398 CB GLU A 25 -2.378 -0.302 2.638 1.00 0.00 C ATOM 399 CG GLU A 25 -1.741 0.999 2.147 1.00 0.00 C ATOM 400 CD GLU A 25 -1.813 1.058 0.620 1.00 0.00 C ATOM 401 OE1 GLU A 25 -1.635 0.024 -0.002 1.00 0.00 O ATOM 402 OE2 GLU A 25 -2.044 2.137 0.099 1.00 0.00 O ATOM 0 H GLU A 25 -3.055 -2.548 3.094 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.651 -1.443 1.932 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -3.130 -0.642 1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.890 -0.133 3.585 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.258 1.855 2.579 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.703 1.055 2.475 1.00 0.00 H new ATOM 409 N SER A 26 -0.882 -1.206 5.196 1.00 0.00 N ATOM 410 CA SER A 26 -0.053 -0.892 6.398 1.00 0.00 C ATOM 411 C SER A 26 1.014 -1.970 6.608 1.00 0.00 C ATOM 412 O SER A 26 2.120 -1.687 7.026 1.00 0.00 O ATOM 413 CB SER A 26 -1.039 -0.880 7.566 1.00 0.00 C ATOM 414 OG SER A 26 -1.612 -2.173 7.710 1.00 0.00 O ATOM 0 H SER A 26 -1.820 -1.553 5.395 1.00 0.00 H new ATOM 0 HA SER A 26 0.474 0.057 6.297 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.529 -0.591 8.485 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.820 -0.141 7.390 1.00 0.00 H new ATOM 0 HG SER A 26 -2.462 -2.210 7.224 1.00 0.00 H new ATOM 420 N GLN A 27 0.690 -3.204 6.327 1.00 0.00 N ATOM 421 CA GLN A 27 1.686 -4.300 6.515 1.00 0.00 C ATOM 422 C GLN A 27 2.790 -4.205 5.458 1.00 0.00 C ATOM 423 O GLN A 27 3.965 -4.253 5.768 1.00 0.00 O ATOM 424 CB GLN A 27 0.891 -5.595 6.346 1.00 0.00 C ATOM 425 CG GLN A 27 1.597 -6.729 7.093 1.00 0.00 C ATOM 426 CD GLN A 27 1.016 -6.851 8.503 1.00 0.00 C ATOM 427 OE1 GLN A 27 -0.139 -6.543 8.726 1.00 0.00 O ATOM 428 NE2 GLN A 27 1.773 -7.290 9.471 1.00 0.00 N ATOM 0 H GLN A 27 -0.220 -3.501 5.976 1.00 0.00 H new ATOM 0 HA GLN A 27 2.175 -4.247 7.488 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.121 -5.466 6.731 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.800 -5.843 5.288 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.471 -7.668 6.554 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.668 -6.533 7.145 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.742 -7.548 9.284 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.396 -7.375 10.415 1.00 0.00 H new ATOM 437 N ARG A 28 2.422 -4.072 4.211 1.00 0.00 N ATOM 438 CA ARG A 28 3.451 -3.976 3.134 1.00 0.00 C ATOM 439 C ARG A 28 4.246 -2.676 3.277 1.00 0.00 C ATOM 440 O ARG A 28 5.441 -2.641 3.060 1.00 0.00 O ATOM 441 CB ARG A 28 2.660 -3.981 1.823 1.00 0.00 C ATOM 442 CG ARG A 28 3.325 -4.934 0.827 1.00 0.00 C ATOM 443 CD ARG A 28 4.644 -4.329 0.342 1.00 0.00 C ATOM 444 NE ARG A 28 5.184 -5.316 -0.634 1.00 0.00 N ATOM 445 CZ ARG A 28 5.142 -5.059 -1.913 1.00 0.00 C ATOM 446 NH1 ARG A 28 6.127 -4.420 -2.482 1.00 0.00 N ATOM 447 NH2 ARG A 28 4.116 -5.441 -2.623 1.00 0.00 N ATOM 0 H ARG A 28 1.454 -4.026 3.892 1.00 0.00 H new ATOM 0 HA ARG A 28 4.170 -4.794 3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.632 -4.291 2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.619 -2.974 1.407 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.508 -5.900 1.298 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.662 -5.113 -0.019 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.484 -3.358 -0.126 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.335 -4.174 1.170 1.00 0.00 H new ATOM 0 HE ARG A 28 5.587 -6.193 -0.303 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.929 -4.122 -1.927 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.095 -4.219 -3.481 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.346 -5.941 -2.179 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.084 -5.240 -3.622 1.00 0.00 H new ATOM 461 N LYS A 29 3.591 -1.605 3.641 1.00 0.00 N ATOM 462 CA LYS A 29 4.308 -0.306 3.799 1.00 0.00 C ATOM 463 C LYS A 29 5.347 -0.409 4.919 1.00 0.00 C ATOM 464 O LYS A 29 6.512 -0.116 4.727 1.00 0.00 O ATOM 465 CB LYS A 29 3.222 0.707 4.167 1.00 0.00 C ATOM 466 CG LYS A 29 3.845 2.098 4.305 1.00 0.00 C ATOM 467 CD LYS A 29 2.827 3.158 3.878 1.00 0.00 C ATOM 468 CE LYS A 29 3.561 4.362 3.282 1.00 0.00 C ATOM 469 NZ LYS A 29 2.879 5.554 3.862 1.00 0.00 N ATOM 0 H LYS A 29 2.590 -1.574 3.836 1.00 0.00 H new ATOM 0 HA LYS A 29 4.843 -0.018 2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.447 0.719 3.401 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.742 0.418 5.102 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.153 2.269 5.336 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.741 2.170 3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.137 2.740 3.145 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.230 3.470 4.735 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.619 4.347 3.542 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.500 4.363 2.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.326 6.420 3.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.875 5.545 3.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.960 5.530 4.899 1.00 0.00 H new ATOM 483 N ALA A 30 4.935 -0.825 6.087 1.00 0.00 N ATOM 484 CA ALA A 30 5.898 -0.947 7.221 1.00 0.00 C ATOM 485 C ALA A 30 6.989 -1.966 6.881 1.00 0.00 C ATOM 486 O ALA A 30 8.146 -1.782 7.204 1.00 0.00 O ATOM 487 CB ALA A 30 5.061 -1.434 8.405 1.00 0.00 C ATOM 0 H ALA A 30 3.973 -1.086 6.305 1.00 0.00 H new ATOM 0 HA ALA A 30 6.400 -0.004 7.438 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.701 -1.548 9.280 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.278 -0.707 8.620 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.607 -2.394 8.159 1.00 0.00 H new ATOM 493 N ARG A 31 6.627 -3.042 6.232 1.00 0.00 N ATOM 494 CA ARG A 31 7.641 -4.074 5.870 1.00 0.00 C ATOM 495 C ARG A 31 8.517 -3.575 4.716 1.00 0.00 C ATOM 496 O ARG A 31 9.701 -3.842 4.664 1.00 0.00 O ATOM 497 CB ARG A 31 6.829 -5.295 5.437 1.00 0.00 C ATOM 498 CG ARG A 31 7.776 -6.462 5.146 1.00 0.00 C ATOM 499 CD ARG A 31 8.011 -7.260 6.431 1.00 0.00 C ATOM 500 NE ARG A 31 7.963 -8.688 6.010 1.00 0.00 N ATOM 501 CZ ARG A 31 9.006 -9.240 5.452 1.00 0.00 C ATOM 502 NH1 ARG A 31 10.166 -9.190 6.047 1.00 0.00 N ATOM 503 NH2 ARG A 31 8.889 -9.839 4.299 1.00 0.00 N ATOM 0 H ARG A 31 5.673 -3.250 5.937 1.00 0.00 H new ATOM 0 HA ARG A 31 8.310 -4.303 6.700 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.124 -5.572 6.220 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.243 -5.059 4.549 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.350 -7.107 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.724 -6.088 4.759 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.973 -7.012 6.879 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.246 -7.042 7.177 1.00 0.00 H new ATOM 0 HE ARG A 31 7.115 -9.235 6.158 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.257 -8.720 6.948 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.981 -9.621 5.612 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.982 -9.876 3.833 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.704 -10.270 3.863 1.00 0.00 H new ATOM 517 N SER A 32 7.941 -2.851 3.794 1.00 0.00 N ATOM 518 CA SER A 32 8.738 -2.334 2.643 1.00 0.00 C ATOM 519 C SER A 32 9.742 -1.283 3.124 1.00 0.00 C ATOM 520 O SER A 32 10.904 -1.311 2.767 1.00 0.00 O ATOM 521 CB SER A 32 7.715 -1.705 1.698 1.00 0.00 C ATOM 522 OG SER A 32 8.395 -0.959 0.698 1.00 0.00 O ATOM 0 H SER A 32 6.954 -2.595 3.788 1.00 0.00 H new ATOM 0 HA SER A 32 9.312 -3.121 2.154 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.104 -2.481 1.237 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.039 -1.056 2.255 1.00 0.00 H new ATOM 0 HG SER A 32 7.741 -0.556 0.089 1.00 0.00 H new ATOM 528 N ARG A 33 9.302 -0.355 3.932 1.00 0.00 N ATOM 529 CA ARG A 33 10.231 0.700 4.437 1.00 0.00 C ATOM 530 C ARG A 33 11.345 0.066 5.276 1.00 0.00 C ATOM 531 O ARG A 33 12.505 0.400 5.137 1.00 0.00 O ATOM 532 CB ARG A 33 9.364 1.618 5.302 1.00 0.00 C ATOM 533 CG ARG A 33 9.076 2.916 4.544 1.00 0.00 C ATOM 534 CD ARG A 33 10.107 3.976 4.935 1.00 0.00 C ATOM 535 NE ARG A 33 10.445 4.672 3.663 1.00 0.00 N ATOM 536 CZ ARG A 33 11.274 4.122 2.818 1.00 0.00 C ATOM 537 NH1 ARG A 33 12.543 4.040 3.107 1.00 0.00 N ATOM 538 NH2 ARG A 33 10.831 3.652 1.683 1.00 0.00 N ATOM 0 H ARG A 33 8.340 -0.281 4.264 1.00 0.00 H new ATOM 0 HA ARG A 33 10.714 1.245 3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.429 1.119 5.556 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.873 1.838 6.240 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.112 2.737 3.469 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.071 3.269 4.775 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.700 4.671 5.669 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.990 3.521 5.383 1.00 0.00 H new ATOM 0 HE ARG A 33 10.029 5.579 3.452 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.889 4.406 3.994 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.190 3.610 2.446 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.838 3.715 1.458 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.478 3.222 1.022 1.00 0.00 H new ATOM 552 N GLN A 34 10.999 -0.847 6.144 1.00 0.00 N ATOM 553 CA GLN A 34 12.036 -1.504 6.993 1.00 0.00 C ATOM 554 C GLN A 34 12.855 -2.493 6.158 1.00 0.00 C ATOM 555 O GLN A 34 14.018 -2.725 6.419 1.00 0.00 O ATOM 556 CB GLN A 34 11.253 -2.238 8.083 1.00 0.00 C ATOM 557 CG GLN A 34 11.937 -2.029 9.436 1.00 0.00 C ATOM 558 CD GLN A 34 11.199 -2.827 10.513 1.00 0.00 C ATOM 559 OE1 GLN A 34 10.056 -3.202 10.334 1.00 0.00 O ATOM 560 NE2 GLN A 34 11.808 -3.106 11.633 1.00 0.00 N ATOM 0 H GLN A 34 10.043 -1.166 6.302 1.00 0.00 H new ATOM 0 HA GLN A 34 12.740 -0.786 7.414 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.229 -1.867 8.121 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.199 -3.302 7.852 1.00 0.00 H new ATOM 0 HG2 GLN A 34 12.978 -2.348 9.382 1.00 0.00 H new ATOM 0 HG3 GLN A 34 11.941 -0.970 9.693 1.00 0.00 H new ATOM 0 HE21 GLN A 34 12.767 -2.792 11.784 1.00 0.00 H new ATOM 0 HE22 GLN A 34 11.325 -3.638 12.357 1.00 0.00 H new ATOM 569 N ALA A 35 12.253 -3.077 5.156 1.00 0.00 N ATOM 570 CA ALA A 35 12.994 -4.053 4.303 1.00 0.00 C ATOM 571 C ALA A 35 14.148 -3.353 3.579 1.00 0.00 C ATOM 572 O ALA A 35 15.278 -3.799 3.616 1.00 0.00 O ATOM 573 CB ALA A 35 11.965 -4.568 3.297 1.00 0.00 C ATOM 0 H ALA A 35 11.280 -2.921 4.891 1.00 0.00 H new ATOM 0 HA ALA A 35 13.429 -4.863 4.889 1.00 0.00 H new ATOM 0 HB1 ALA A 35 12.436 -5.293 2.633 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.143 -5.045 3.830 1.00 0.00 H new ATOM 0 HB3 ALA A 35 11.581 -3.734 2.710 1.00 0.00 H new ATOM 579 N ARG A 36 13.870 -2.259 2.921 1.00 0.00 N ATOM 580 CA ARG A 36 14.949 -1.529 2.193 1.00 0.00 C ATOM 581 C ARG A 36 15.863 -0.806 3.187 1.00 0.00 C ATOM 582 O ARG A 36 17.060 -0.719 2.994 1.00 0.00 O ATOM 583 CB ARG A 36 14.220 -0.521 1.304 1.00 0.00 C ATOM 584 CG ARG A 36 13.497 -1.261 0.177 1.00 0.00 C ATOM 585 CD ARG A 36 13.490 -0.395 -1.085 1.00 0.00 C ATOM 586 NE ARG A 36 13.936 -1.302 -2.178 1.00 0.00 N ATOM 587 CZ ARG A 36 13.172 -1.495 -3.219 1.00 0.00 C ATOM 588 NH1 ARG A 36 12.966 -0.524 -4.065 1.00 0.00 N ATOM 589 NH2 ARG A 36 12.615 -2.660 -3.412 1.00 0.00 N ATOM 0 H ARG A 36 12.943 -1.839 2.856 1.00 0.00 H new ATOM 0 HA ARG A 36 15.580 -2.201 1.612 1.00 0.00 H new ATOM 0 HB2 ARG A 36 13.505 0.050 1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.931 0.193 0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 36 13.993 -2.211 -0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 36 12.475 -1.492 0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 36 12.495 0.004 -1.284 1.00 0.00 H new ATOM 0 HD3 ARG A 36 14.161 0.458 -0.982 1.00 0.00 H new ATOM 0 HE ARG A 36 14.839 -1.773 -2.114 1.00 0.00 H new ATOM 0 HH11 ARG A 36 13.402 0.386 -3.913 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.369 -0.674 -4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 36 12.777 -3.419 -2.750 1.00 0.00 H new ATOM 0 HH22 ARG A 36 12.018 -2.811 -4.225 1.00 0.00 H new ATOM 603 N GLN A 37 15.305 -0.288 4.249 1.00 0.00 N ATOM 604 CA GLN A 37 16.140 0.430 5.258 1.00 0.00 C ATOM 605 C GLN A 37 17.056 -0.559 5.983 1.00 0.00 C ATOM 606 O GLN A 37 18.207 -0.272 6.249 1.00 0.00 O ATOM 607 CB GLN A 37 15.138 1.049 6.235 1.00 0.00 C ATOM 608 CG GLN A 37 15.890 1.885 7.273 1.00 0.00 C ATOM 609 CD GLN A 37 16.456 3.140 6.605 1.00 0.00 C ATOM 610 OE1 GLN A 37 15.856 3.684 5.700 1.00 0.00 O ATOM 611 NE2 GLN A 37 17.596 3.625 7.017 1.00 0.00 N ATOM 0 H GLN A 37 14.308 -0.331 4.462 1.00 0.00 H new ATOM 0 HA GLN A 37 16.782 1.184 4.802 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.426 1.674 5.696 1.00 0.00 H new ATOM 0 HB3 GLN A 37 14.564 0.265 6.730 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.219 2.164 8.086 1.00 0.00 H new ATOM 0 HG3 GLN A 37 16.697 1.299 7.712 1.00 0.00 H new ATOM 0 HE21 GLN A 37 18.100 3.168 7.777 1.00 0.00 H new ATOM 0 HE22 GLN A 37 17.983 4.461 6.579 1.00 0.00 H new ATOM 620 N SER A 38 16.554 -1.721 6.304 1.00 0.00 N ATOM 621 CA SER A 38 17.396 -2.731 7.011 1.00 0.00 C ATOM 622 C SER A 38 18.421 -3.332 6.047 1.00 0.00 C ATOM 623 O SER A 38 19.524 -3.672 6.432 1.00 0.00 O ATOM 624 CB SER A 38 16.416 -3.802 7.488 1.00 0.00 C ATOM 625 OG SER A 38 15.622 -3.275 8.544 1.00 0.00 O ATOM 0 H SER A 38 15.597 -2.015 6.108 1.00 0.00 H new ATOM 0 HA SER A 38 17.956 -2.295 7.838 1.00 0.00 H new ATOM 0 HB2 SER A 38 15.779 -4.122 6.663 1.00 0.00 H new ATOM 0 HB3 SER A 38 16.960 -4.682 7.831 1.00 0.00 H new ATOM 0 HG SER A 38 14.787 -2.916 8.178 1.00 0.00 H new ATOM 631 N ARG A 39 18.068 -3.463 4.796 1.00 0.00 N ATOM 632 CA ARG A 39 19.023 -4.041 3.806 1.00 0.00 C ATOM 633 C ARG A 39 20.218 -3.104 3.618 1.00 0.00 C ATOM 634 O ARG A 39 21.339 -3.540 3.443 1.00 0.00 O ATOM 635 CB ARG A 39 18.225 -4.162 2.505 1.00 0.00 C ATOM 636 CG ARG A 39 18.925 -5.145 1.565 1.00 0.00 C ATOM 637 CD ARG A 39 18.324 -6.541 1.743 1.00 0.00 C ATOM 638 NE ARG A 39 18.752 -7.300 0.536 1.00 0.00 N ATOM 639 CZ ARG A 39 18.857 -8.600 0.586 1.00 0.00 C ATOM 640 NH1 ARG A 39 17.896 -9.313 1.108 1.00 0.00 N ATOM 641 NH2 ARG A 39 19.922 -9.187 0.113 1.00 0.00 N ATOM 0 H ARG A 39 17.160 -3.195 4.417 1.00 0.00 H new ATOM 0 HA ARG A 39 19.420 -5.003 4.129 1.00 0.00 H new ATOM 0 HB2 ARG A 39 17.212 -4.505 2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 39 18.137 -3.186 2.028 1.00 0.00 H new ATOM 0 HG2 ARG A 39 18.812 -4.818 0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 39 19.994 -5.168 1.777 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.687 -7.014 2.656 1.00 0.00 H new ATOM 0 HD3 ARG A 39 17.237 -6.497 1.817 1.00 0.00 H new ATOM 0 HE ARG A 39 18.963 -6.804 -0.330 1.00 0.00 H new ATOM 0 HH11 ARG A 39 17.063 -8.854 1.477 1.00 0.00 H new ATOM 0 HH12 ARG A 39 17.978 -10.329 1.147 1.00 0.00 H new ATOM 0 HH21 ARG A 39 20.672 -8.630 -0.296 1.00 0.00 H new ATOM 0 HH22 ARG A 39 20.004 -10.203 0.152 1.00 0.00 H new ATOM 655 N ARG A 40 19.985 -1.818 3.653 1.00 0.00 N ATOM 656 CA ARG A 40 21.108 -0.850 3.478 1.00 0.00 C ATOM 657 C ARG A 40 21.978 -0.819 4.738 1.00 0.00 C ATOM 658 O ARG A 40 23.184 -0.954 4.675 1.00 0.00 O ATOM 659 CB ARG A 40 20.435 0.506 3.253 1.00 0.00 C ATOM 660 CG ARG A 40 21.100 1.219 2.074 1.00 0.00 C ATOM 661 CD ARG A 40 20.122 2.229 1.469 1.00 0.00 C ATOM 662 NE ARG A 40 20.945 3.046 0.535 1.00 0.00 N ATOM 663 CZ ARG A 40 21.110 4.321 0.758 1.00 0.00 C ATOM 664 NH1 ARG A 40 21.831 4.720 1.770 1.00 0.00 N ATOM 665 NH2 ARG A 40 20.556 5.199 -0.033 1.00 0.00 N ATOM 0 H ARG A 40 19.067 -1.397 3.795 1.00 0.00 H new ATOM 0 HA ARG A 40 21.761 -1.120 2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.372 0.368 3.055 1.00 0.00 H new ATOM 0 HB3 ARG A 40 20.515 1.117 4.152 1.00 0.00 H new ATOM 0 HG2 ARG A 40 22.005 1.728 2.407 1.00 0.00 H new ATOM 0 HG3 ARG A 40 21.402 0.493 1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 40 19.310 1.727 0.944 1.00 0.00 H new ATOM 0 HD3 ARG A 40 19.667 2.850 2.241 1.00 0.00 H new ATOM 0 HE ARG A 40 21.379 2.609 -0.278 1.00 0.00 H new ATOM 0 HH11 ARG A 40 22.266 4.035 2.388 1.00 0.00 H new ATOM 0 HH12 ARG A 40 21.959 5.717 1.943 1.00 0.00 H new ATOM 0 HH21 ARG A 40 19.994 4.888 -0.826 1.00 0.00 H new ATOM 0 HH22 ARG A 40 20.685 6.196 0.141 1.00 0.00 H new ATOM 679 N SER A 41 21.373 -0.643 5.883 1.00 0.00 N ATOM 680 CA SER A 41 22.163 -0.605 7.149 1.00 0.00 C ATOM 681 C SER A 41 22.844 -1.956 7.382 1.00 0.00 C ATOM 682 O SER A 41 24.052 -2.044 7.480 1.00 0.00 O ATOM 683 CB SER A 41 21.138 -0.329 8.247 1.00 0.00 C ATOM 684 OG SER A 41 21.645 0.668 9.123 1.00 0.00 O ATOM 0 H SER A 41 20.366 -0.524 5.996 1.00 0.00 H new ATOM 0 HA SER A 41 22.948 0.151 7.125 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.197 0.001 7.807 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.927 -1.243 8.802 1.00 0.00 H new ATOM 0 HG SER A 41 20.989 0.849 9.828 1.00 0.00 H new ATOM 791 N ASP A 49 28.348 -4.365 -0.849 1.00 0.00 N ATOM 792 CA ASP A 49 29.427 -4.885 0.042 1.00 0.00 C ATOM 793 C ASP A 49 30.482 -5.624 -0.786 1.00 0.00 C ATOM 794 O ASP A 49 31.648 -5.646 -0.444 1.00 0.00 O ATOM 795 CB ASP A 49 28.724 -5.850 0.998 1.00 0.00 C ATOM 796 CG ASP A 49 29.712 -6.320 2.068 1.00 0.00 C ATOM 797 OD1 ASP A 49 30.392 -7.304 1.826 1.00 0.00 O ATOM 798 OD2 ASP A 49 29.774 -5.687 3.109 1.00 0.00 O ATOM 0 HA ASP A 49 29.942 -4.087 0.577 1.00 0.00 H new ATOM 0 HB2 ASP A 49 27.871 -5.358 1.466 1.00 0.00 H new ATOM 0 HB3 ASP A 49 28.335 -6.706 0.446 1.00 0.00 H new ATOM 803 N LEU A 50 30.080 -6.228 -1.872 1.00 0.00 N ATOM 804 CA LEU A 50 31.059 -6.966 -2.725 1.00 0.00 C ATOM 805 C LEU A 50 31.995 -5.981 -3.430 1.00 0.00 C ATOM 806 O LEU A 50 33.166 -6.247 -3.615 1.00 0.00 O ATOM 807 CB LEU A 50 30.208 -7.722 -3.747 1.00 0.00 C ATOM 808 CG LEU A 50 30.815 -9.104 -3.997 1.00 0.00 C ATOM 809 CD1 LEU A 50 29.699 -10.107 -4.292 1.00 0.00 C ATOM 810 CD2 LEU A 50 31.765 -9.033 -5.195 1.00 0.00 C ATOM 0 H LEU A 50 29.116 -6.243 -2.206 1.00 0.00 H new ATOM 0 HA LEU A 50 31.687 -7.639 -2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 50 29.186 -7.823 -3.381 1.00 0.00 H new ATOM 0 HB3 LEU A 50 30.158 -7.161 -4.680 1.00 0.00 H new ATOM 0 HG LEU A 50 31.366 -9.424 -3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 50 30.132 -11.091 -4.470 1.00 0.00 H new ATOM 0 HD12 LEU A 50 29.021 -10.158 -3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 50 29.147 -9.788 -5.176 1.00 0.00 H new ATOM 0 HD21 LEU A 50 32.198 -10.017 -5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 50 31.213 -8.713 -6.079 1.00 0.00 H new ATOM 0 HD23 LEU A 50 32.561 -8.318 -4.986 1.00 0.00 H new ATOM 822 N GLN A 51 31.486 -4.843 -3.824 1.00 0.00 N ATOM 823 CA GLN A 51 32.346 -3.839 -4.517 1.00 0.00 C ATOM 824 C GLN A 51 33.464 -3.368 -3.584 1.00 0.00 C ATOM 825 O GLN A 51 34.623 -3.349 -3.950 1.00 0.00 O ATOM 826 CB GLN A 51 31.409 -2.681 -4.860 1.00 0.00 C ATOM 827 CG GLN A 51 30.440 -3.117 -5.960 1.00 0.00 C ATOM 828 CD GLN A 51 29.612 -1.916 -6.419 1.00 0.00 C ATOM 829 OE1 GLN A 51 30.146 -0.850 -6.654 1.00 0.00 O ATOM 830 NE2 GLN A 51 28.321 -2.045 -6.559 1.00 0.00 N ATOM 0 H GLN A 51 30.513 -4.566 -3.696 1.00 0.00 H new ATOM 0 HA GLN A 51 32.826 -4.250 -5.405 1.00 0.00 H new ATOM 0 HB2 GLN A 51 30.855 -2.373 -3.973 1.00 0.00 H new ATOM 0 HB3 GLN A 51 31.986 -1.818 -5.191 1.00 0.00 H new ATOM 0 HG2 GLN A 51 30.993 -3.533 -6.802 1.00 0.00 H new ATOM 0 HG3 GLN A 51 29.783 -3.904 -5.589 1.00 0.00 H new ATOM 0 HE21 GLN A 51 27.874 -2.940 -6.362 1.00 0.00 H new ATOM 0 HE22 GLN A 51 27.759 -1.251 -6.866 1.00 0.00 H new ATOM 839 N GLU A 52 33.124 -2.989 -2.381 1.00 0.00 N ATOM 840 CA GLU A 52 34.168 -2.520 -1.422 1.00 0.00 C ATOM 841 C GLU A 52 35.110 -3.672 -1.062 1.00 0.00 C ATOM 842 O GLU A 52 36.271 -3.468 -0.765 1.00 0.00 O ATOM 843 CB GLU A 52 33.397 -2.051 -0.189 1.00 0.00 C ATOM 844 CG GLU A 52 33.131 -0.547 -0.294 1.00 0.00 C ATOM 845 CD GLU A 52 34.439 0.217 -0.089 1.00 0.00 C ATOM 846 OE1 GLU A 52 35.237 -0.219 0.724 1.00 0.00 O ATOM 847 OE2 GLU A 52 34.620 1.228 -0.748 1.00 0.00 O ATOM 0 H GLU A 52 32.170 -2.984 -2.021 1.00 0.00 H new ATOM 0 HA GLU A 52 34.784 -1.724 -1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 52 32.455 -2.593 -0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 52 33.968 -2.268 0.714 1.00 0.00 H new ATOM 0 HG2 GLU A 52 32.707 -0.309 -1.270 1.00 0.00 H new ATOM 0 HG3 GLU A 52 32.399 -0.243 0.454 1.00 0.00 H new ATOM 854 N ALA A 53 34.617 -4.882 -1.088 1.00 0.00 N ATOM 855 CA ALA A 53 35.483 -6.050 -0.749 1.00 0.00 C ATOM 856 C ALA A 53 36.635 -6.160 -1.751 1.00 0.00 C ATOM 857 O ALA A 53 37.791 -6.211 -1.377 1.00 0.00 O ATOM 858 CB ALA A 53 34.566 -7.270 -0.850 1.00 0.00 C ATOM 0 H ALA A 53 33.653 -5.112 -1.329 1.00 0.00 H new ATOM 0 HA ALA A 53 35.929 -5.959 0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 53 35.132 -8.171 -0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 53 33.741 -7.165 -0.145 1.00 0.00 H new ATOM 0 HB3 ALA A 53 34.170 -7.345 -1.863 1.00 0.00 H new ATOM 864 N GLU A 54 36.328 -6.195 -3.020 1.00 0.00 N ATOM 865 CA GLU A 54 37.406 -6.300 -4.048 1.00 0.00 C ATOM 866 C GLU A 54 38.225 -5.007 -4.086 1.00 0.00 C ATOM 867 O GLU A 54 39.417 -5.024 -4.320 1.00 0.00 O ATOM 868 CB GLU A 54 36.672 -6.510 -5.375 1.00 0.00 C ATOM 869 CG GLU A 54 36.670 -7.999 -5.728 1.00 0.00 C ATOM 870 CD GLU A 54 35.787 -8.758 -4.736 1.00 0.00 C ATOM 871 OE1 GLU A 54 36.228 -8.960 -3.616 1.00 0.00 O ATOM 872 OE2 GLU A 54 34.686 -9.124 -5.113 1.00 0.00 O ATOM 0 H GLU A 54 35.378 -6.156 -3.390 1.00 0.00 H new ATOM 0 HA GLU A 54 38.102 -7.112 -3.836 1.00 0.00 H new ATOM 0 HB2 GLU A 54 35.649 -6.142 -5.299 1.00 0.00 H new ATOM 0 HB3 GLU A 54 37.158 -5.939 -6.166 1.00 0.00 H new ATOM 0 HG2 GLU A 54 36.301 -8.142 -6.743 1.00 0.00 H new ATOM 0 HG3 GLU A 54 37.687 -8.391 -5.700 1.00 0.00 H new ATOM 879 N LYS A 55 37.591 -3.887 -3.857 1.00 0.00 N ATOM 880 CA LYS A 55 38.331 -2.590 -3.878 1.00 0.00 C ATOM 881 C LYS A 55 39.415 -2.584 -2.797 1.00 0.00 C ATOM 882 O LYS A 55 40.494 -2.058 -2.990 1.00 0.00 O ATOM 883 CB LYS A 55 37.274 -1.525 -3.585 1.00 0.00 C ATOM 884 CG LYS A 55 37.905 -0.135 -3.688 1.00 0.00 C ATOM 885 CD LYS A 55 38.312 0.347 -2.293 1.00 0.00 C ATOM 886 CE LYS A 55 38.543 1.860 -2.323 1.00 0.00 C ATOM 887 NZ LYS A 55 37.970 2.361 -1.042 1.00 0.00 N ATOM 0 H LYS A 55 36.594 -3.814 -3.656 1.00 0.00 H new ATOM 0 HA LYS A 55 38.831 -2.415 -4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 55 36.448 -1.614 -4.291 1.00 0.00 H new ATOM 0 HB3 LYS A 55 36.859 -1.674 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 55 38.777 -0.167 -4.342 1.00 0.00 H new ATOM 0 HG3 LYS A 55 37.198 0.565 -4.134 1.00 0.00 H new ATOM 0 HD2 LYS A 55 37.534 0.101 -1.570 1.00 0.00 H new ATOM 0 HD3 LYS A 55 39.219 -0.164 -1.970 1.00 0.00 H new ATOM 0 HE2 LYS A 55 39.604 2.096 -2.400 1.00 0.00 H new ATOM 0 HE3 LYS A 55 38.051 2.318 -3.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 38.090 3.393 -0.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 36.957 2.128 -1.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 38.462 1.913 -0.243 1.00 0.00 H new ATOM 901 N THR A 56 39.134 -3.163 -1.660 1.00 0.00 N ATOM 902 CA THR A 56 40.146 -3.194 -0.564 1.00 0.00 C ATOM 903 C THR A 56 41.252 -4.200 -0.895 1.00 0.00 C ATOM 904 O THR A 56 42.393 -4.030 -0.512 1.00 0.00 O ATOM 905 CB THR A 56 39.373 -3.634 0.680 1.00 0.00 C ATOM 906 OG1 THR A 56 38.221 -2.817 0.833 1.00 0.00 O ATOM 907 CG2 THR A 56 40.265 -3.498 1.914 1.00 0.00 C ATOM 0 H THR A 56 38.246 -3.616 -1.443 1.00 0.00 H new ATOM 0 HA THR A 56 40.629 -2.227 -0.420 1.00 0.00 H new ATOM 0 HB THR A 56 39.069 -4.675 0.569 1.00 0.00 H new ATOM 0 HG1 THR A 56 37.432 -3.299 0.507 1.00 0.00 H new ATOM 0 HG21 THR A 56 39.712 -3.812 2.799 1.00 0.00 H new ATOM 0 HG22 THR A 56 41.148 -4.126 1.796 1.00 0.00 H new ATOM 0 HG23 THR A 56 40.572 -2.458 2.028 1.00 0.00 H new