USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 22 SER OG : rot 150:sc= 0.168 USER MOD Set 1.2: A 25 THR OG1 : rot -36:sc= -0.189 USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00653 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -131:sc= -2.42 (180deg=-4.19!) USER MOD Single : A 20 LYS NZ :NH3+ -156:sc= -0.106 (180deg=-0.788) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 87:sc= 1.28 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.0853 X(o=-0.085,f=-0.19) USER MOD Single : A 35 LYS NZ :NH3+ 150:sc= -0.0136 (180deg=-0.324) USER MOD Single : A 37 SER OG : rot 180:sc= -0.208 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.45 X(o=-0.45,f=-0.026) USER MOD Single : A 46 LYS NZ :NH3+ 138:sc= -0.288 (180deg=-1.33!) USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 10 4.429 -11.254 -12.190 1.00 0.00 N ATOM 12 CA ALA A 10 3.082 -11.173 -11.625 1.00 0.00 C ATOM 13 C ALA A 10 2.451 -12.561 -11.544 1.00 0.00 C ATOM 14 O ALA A 10 2.849 -13.477 -12.263 1.00 0.00 O ATOM 15 CB ALA A 10 2.204 -10.253 -12.484 1.00 0.00 C ATOM 0 HA ALA A 10 3.155 -10.762 -10.618 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.204 -10.200 -12.055 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.641 -9.255 -12.511 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.143 -10.650 -13.497 1.00 0.00 H new ATOM 21 N THR A 11 1.462 -12.705 -10.664 1.00 0.00 N ATOM 22 CA THR A 11 0.768 -13.978 -10.485 1.00 0.00 C ATOM 23 C THR A 11 -0.714 -13.730 -10.208 1.00 0.00 C ATOM 24 O THR A 11 -1.076 -12.730 -9.590 1.00 0.00 O ATOM 25 CB THR A 11 1.389 -14.748 -9.312 1.00 0.00 C ATOM 26 OG1 THR A 11 1.632 -13.848 -8.240 1.00 0.00 O ATOM 27 CG2 THR A 11 2.710 -15.392 -9.744 1.00 0.00 C ATOM 0 H THR A 11 1.123 -11.954 -10.063 1.00 0.00 H new ATOM 0 HA THR A 11 0.868 -14.567 -11.397 1.00 0.00 H new ATOM 0 HB THR A 11 0.701 -15.531 -8.992 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.027 -14.335 -7.487 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.142 -15.936 -8.904 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.526 -16.083 -10.567 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.404 -14.617 -10.069 1.00 0.00 H new ATOM 35 N MET A 12 -1.562 -14.640 -10.673 1.00 0.00 N ATOM 36 CA MET A 12 -3.000 -14.496 -10.470 1.00 0.00 C ATOM 37 C MET A 12 -3.300 -14.160 -9.016 1.00 0.00 C ATOM 38 O MET A 12 -4.318 -13.540 -8.707 1.00 0.00 O ATOM 39 CB MET A 12 -3.714 -15.794 -10.856 1.00 0.00 C ATOM 40 CG MET A 12 -3.108 -16.961 -10.075 1.00 0.00 C ATOM 41 SD MET A 12 -3.792 -18.519 -10.692 1.00 0.00 S ATOM 42 CE MET A 12 -5.216 -18.599 -9.576 1.00 0.00 C ATOM 0 H MET A 12 -1.284 -15.476 -11.187 1.00 0.00 H new ATOM 0 HA MET A 12 -3.360 -13.684 -11.101 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.780 -15.713 -10.641 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.617 -15.970 -11.927 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.023 -16.960 -10.182 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.324 -16.852 -9.012 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.792 -19.501 -9.785 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.868 -18.621 -8.543 1.00 0.00 H new ATOM 0 HE3 MET A 12 -5.847 -17.723 -9.727 1.00 0.00 H new ATOM 52 N LYS A 13 -2.405 -14.570 -8.125 1.00 0.00 N ATOM 53 CA LYS A 13 -2.579 -14.303 -6.702 1.00 0.00 C ATOM 54 C LYS A 13 -2.190 -12.864 -6.375 1.00 0.00 C ATOM 55 O LYS A 13 -2.918 -12.162 -5.674 1.00 0.00 O ATOM 56 CB LYS A 13 -1.721 -15.267 -5.877 1.00 0.00 C ATOM 57 CG LYS A 13 -2.269 -16.692 -6.001 1.00 0.00 C ATOM 58 CD LYS A 13 -1.599 -17.592 -4.957 1.00 0.00 C ATOM 59 CE LYS A 13 -0.095 -17.679 -5.233 1.00 0.00 C ATOM 60 NZ LYS A 13 0.468 -18.871 -4.537 1.00 0.00 N ATOM 0 H LYS A 13 -1.557 -15.085 -8.360 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.630 -14.450 -6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.688 -15.234 -6.223 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.717 -14.960 -4.831 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.349 -16.691 -5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.082 -17.079 -7.003 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.772 -17.195 -3.957 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.041 -18.588 -4.985 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.085 -17.751 -6.306 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.403 -16.773 -4.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.489 -18.932 -4.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.307 -18.783 -3.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.000 -19.731 -4.888 1.00 0.00 H new ATOM 74 N ASP A 14 -1.035 -12.433 -6.877 1.00 0.00 N ATOM 75 CA ASP A 14 -0.561 -11.080 -6.619 1.00 0.00 C ATOM 76 C ASP A 14 -1.581 -10.059 -7.090 1.00 0.00 C ATOM 77 O ASP A 14 -1.768 -9.017 -6.462 1.00 0.00 O ATOM 78 CB ASP A 14 0.769 -10.843 -7.340 1.00 0.00 C ATOM 79 CG ASP A 14 1.322 -9.471 -6.969 1.00 0.00 C ATOM 80 OD1 ASP A 14 1.066 -9.029 -5.861 1.00 0.00 O ATOM 81 OD2 ASP A 14 1.995 -8.882 -7.800 1.00 0.00 O ATOM 0 H ASP A 14 -0.416 -12.997 -7.460 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.417 -10.966 -5.545 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.484 -11.619 -7.067 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.625 -10.907 -8.418 1.00 0.00 H new ATOM 86 N VAL A 15 -2.236 -10.359 -8.203 1.00 0.00 N ATOM 87 CA VAL A 15 -3.231 -9.455 -8.756 1.00 0.00 C ATOM 88 C VAL A 15 -4.342 -9.192 -7.740 1.00 0.00 C ATOM 89 O VAL A 15 -4.762 -8.051 -7.549 1.00 0.00 O ATOM 90 CB VAL A 15 -3.813 -10.060 -10.043 1.00 0.00 C ATOM 91 CG1 VAL A 15 -5.060 -9.284 -10.477 1.00 0.00 C ATOM 92 CG2 VAL A 15 -2.766 -9.991 -11.157 1.00 0.00 C ATOM 0 H VAL A 15 -2.097 -11.217 -8.737 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.755 -8.503 -8.990 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.086 -11.098 -9.852 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.462 -9.723 -11.390 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.812 -9.333 -9.689 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.795 -8.243 -10.661 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.178 -10.420 -12.070 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.493 -8.951 -11.336 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.881 -10.553 -10.859 1.00 0.00 H new ATOM 102 N ALA A 16 -4.818 -10.252 -7.098 1.00 0.00 N ATOM 103 CA ALA A 16 -5.884 -10.117 -6.110 1.00 0.00 C ATOM 104 C ALA A 16 -5.522 -9.069 -5.065 1.00 0.00 C ATOM 105 O ALA A 16 -6.365 -8.272 -4.653 1.00 0.00 O ATOM 106 CB ALA A 16 -6.139 -11.460 -5.421 1.00 0.00 C ATOM 0 H ALA A 16 -4.487 -11.206 -7.241 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.789 -9.799 -6.628 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.936 -11.346 -4.686 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.434 -12.200 -6.165 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.229 -11.791 -4.921 1.00 0.00 H new ATOM 112 N LEU A 17 -4.265 -9.075 -4.638 1.00 0.00 N ATOM 113 CA LEU A 17 -3.807 -8.117 -3.633 1.00 0.00 C ATOM 114 C LEU A 17 -3.608 -6.736 -4.258 1.00 0.00 C ATOM 115 O LEU A 17 -4.021 -5.724 -3.693 1.00 0.00 O ATOM 116 CB LEU A 17 -2.493 -8.600 -2.998 1.00 0.00 C ATOM 117 CG LEU A 17 -2.778 -9.710 -1.960 1.00 0.00 C ATOM 118 CD1 LEU A 17 -1.533 -10.590 -1.783 1.00 0.00 C ATOM 119 CD2 LEU A 17 -3.138 -9.084 -0.599 1.00 0.00 C ATOM 0 H LEU A 17 -3.550 -9.724 -4.966 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.569 -8.042 -2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.824 -8.978 -3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.984 -7.764 -2.517 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.612 -10.313 -2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.740 -11.370 -1.050 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.273 -11.048 -2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.701 -9.978 -1.435 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.337 -9.875 0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.307 -8.472 -0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.026 -8.461 -0.708 1.00 0.00 H new ATOM 131 N LYS A 18 -2.967 -6.701 -5.423 1.00 0.00 N ATOM 132 CA LYS A 18 -2.715 -5.438 -6.108 1.00 0.00 C ATOM 133 C LYS A 18 -4.022 -4.695 -6.378 1.00 0.00 C ATOM 134 O LYS A 18 -4.102 -3.480 -6.194 1.00 0.00 O ATOM 135 CB LYS A 18 -1.984 -5.700 -7.432 1.00 0.00 C ATOM 136 CG LYS A 18 -1.672 -4.362 -8.160 1.00 0.00 C ATOM 137 CD LYS A 18 -2.687 -4.107 -9.294 1.00 0.00 C ATOM 138 CE LYS A 18 -2.503 -5.128 -10.437 1.00 0.00 C ATOM 139 NZ LYS A 18 -3.490 -6.233 -10.279 1.00 0.00 N ATOM 0 H LYS A 18 -2.615 -7.526 -5.909 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.092 -4.817 -5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.057 -6.241 -7.241 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.597 -6.334 -8.072 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.702 -3.539 -7.446 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.662 -4.392 -8.569 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.702 -4.174 -8.901 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.560 -3.096 -9.680 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.640 -4.639 -11.401 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.489 -5.527 -10.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.002 -7.148 -10.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.944 -6.162 -9.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.214 -6.161 -11.022 1.00 0.00 H new ATOM 153 N ALA A 19 -5.043 -5.428 -6.821 1.00 0.00 N ATOM 154 CA ALA A 19 -6.346 -4.829 -7.124 1.00 0.00 C ATOM 155 C ALA A 19 -7.333 -5.079 -5.984 1.00 0.00 C ATOM 156 O ALA A 19 -8.542 -4.935 -6.160 1.00 0.00 O ATOM 157 CB ALA A 19 -6.894 -5.420 -8.427 1.00 0.00 C ATOM 0 H ALA A 19 -4.995 -6.435 -6.978 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.217 -3.753 -7.239 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.863 -4.973 -8.650 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.201 -5.210 -9.242 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.009 -6.498 -8.318 1.00 0.00 H new ATOM 163 N LYS A 20 -6.803 -5.455 -4.819 1.00 0.00 N ATOM 164 CA LYS A 20 -7.630 -5.729 -3.639 1.00 0.00 C ATOM 165 C LYS A 20 -8.952 -6.383 -4.034 1.00 0.00 C ATOM 166 O LYS A 20 -10.023 -5.970 -3.588 1.00 0.00 O ATOM 167 CB LYS A 20 -7.897 -4.436 -2.856 1.00 0.00 C ATOM 168 CG LYS A 20 -8.547 -3.384 -3.766 1.00 0.00 C ATOM 169 CD LYS A 20 -9.040 -2.213 -2.913 1.00 0.00 C ATOM 170 CE LYS A 20 -9.475 -1.064 -3.826 1.00 0.00 C ATOM 171 NZ LYS A 20 -8.291 -0.550 -4.574 1.00 0.00 N ATOM 0 H LYS A 20 -5.802 -5.577 -4.666 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.081 -6.422 -3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.549 -4.645 -2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.962 -4.048 -2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.828 -3.032 -4.506 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.379 -3.825 -4.314 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.874 -2.531 -2.288 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.248 -1.879 -2.242 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.238 -1.408 -4.524 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.921 -0.264 -3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.463 0.434 -4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.450 -0.589 -3.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.133 -1.136 -5.418 1.00 0.00 H new ATOM 185 N VAL A 21 -8.858 -7.398 -4.879 1.00 0.00 N ATOM 186 CA VAL A 21 -10.043 -8.107 -5.345 1.00 0.00 C ATOM 187 C VAL A 21 -10.676 -8.897 -4.208 1.00 0.00 C ATOM 188 O VAL A 21 -11.678 -8.475 -3.630 1.00 0.00 O ATOM 189 CB VAL A 21 -9.670 -9.052 -6.488 1.00 0.00 C ATOM 190 CG1 VAL A 21 -10.942 -9.605 -7.125 1.00 0.00 C ATOM 191 CG2 VAL A 21 -8.868 -8.286 -7.543 1.00 0.00 C ATOM 0 H VAL A 21 -7.978 -7.749 -5.256 1.00 0.00 H new ATOM 0 HA VAL A 21 -10.765 -7.374 -5.705 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.069 -9.873 -6.098 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.678 -10.279 -7.940 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -11.517 -10.150 -6.376 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -11.541 -8.782 -7.515 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.602 -8.959 -8.358 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.470 -7.465 -7.933 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.960 -7.887 -7.091 1.00 0.00 H new ATOM 201 N SER A 22 -10.086 -10.040 -3.890 1.00 0.00 N ATOM 202 CA SER A 22 -10.601 -10.880 -2.815 1.00 0.00 C ATOM 203 C SER A 22 -9.927 -12.249 -2.837 1.00 0.00 C ATOM 204 O SER A 22 -9.711 -12.829 -3.901 1.00 0.00 O ATOM 205 CB SER A 22 -12.119 -11.050 -2.960 1.00 0.00 C ATOM 206 OG SER A 22 -12.508 -12.306 -2.419 1.00 0.00 O ATOM 0 H SER A 22 -9.256 -10.406 -4.356 1.00 0.00 H new ATOM 0 HA SER A 22 -10.382 -10.395 -1.864 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.637 -10.243 -2.443 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.404 -10.990 -4.010 1.00 0.00 H new ATOM 0 HG SER A 22 -13.421 -12.242 -2.068 1.00 0.00 H new ATOM 212 N THR A 23 -9.596 -12.753 -1.655 1.00 0.00 N ATOM 213 CA THR A 23 -8.943 -14.051 -1.539 1.00 0.00 C ATOM 214 C THR A 23 -9.894 -15.174 -1.940 1.00 0.00 C ATOM 215 O THR A 23 -9.461 -16.228 -2.408 1.00 0.00 O ATOM 216 CB THR A 23 -8.471 -14.270 -0.100 1.00 0.00 C ATOM 217 OG1 THR A 23 -7.707 -13.150 0.322 1.00 0.00 O ATOM 218 CG2 THR A 23 -7.611 -15.533 -0.029 1.00 0.00 C ATOM 0 H THR A 23 -9.768 -12.285 -0.765 1.00 0.00 H new ATOM 0 HA THR A 23 -8.085 -14.063 -2.211 1.00 0.00 H new ATOM 0 HB THR A 23 -9.337 -14.386 0.552 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.406 -13.288 1.244 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.276 -15.688 0.997 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.199 -16.392 -0.352 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.745 -15.420 -0.681 1.00 0.00 H new ATOM 226 N ALA A 24 -11.190 -14.943 -1.760 1.00 0.00 N ATOM 227 CA ALA A 24 -12.192 -15.944 -2.112 1.00 0.00 C ATOM 228 C ALA A 24 -12.449 -15.949 -3.615 1.00 0.00 C ATOM 229 O ALA A 24 -12.548 -17.007 -4.234 1.00 0.00 O ATOM 230 CB ALA A 24 -13.500 -15.655 -1.372 1.00 0.00 C ATOM 0 H ALA A 24 -11.570 -14.078 -1.375 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.814 -16.923 -1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -14.243 -16.406 -1.640 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -13.324 -15.686 -0.297 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.866 -14.667 -1.652 1.00 0.00 H new ATOM 236 N THR A 25 -12.567 -14.759 -4.193 1.00 0.00 N ATOM 237 CA THR A 25 -12.830 -14.649 -5.625 1.00 0.00 C ATOM 238 C THR A 25 -11.732 -15.348 -6.415 1.00 0.00 C ATOM 239 O THR A 25 -11.981 -16.342 -7.096 1.00 0.00 O ATOM 240 CB THR A 25 -12.897 -13.177 -6.036 1.00 0.00 C ATOM 241 OG1 THR A 25 -11.696 -12.524 -5.655 1.00 0.00 O ATOM 242 CG2 THR A 25 -14.088 -12.506 -5.351 1.00 0.00 C ATOM 0 H THR A 25 -12.486 -13.869 -3.702 1.00 0.00 H new ATOM 0 HA THR A 25 -13.786 -15.126 -5.840 1.00 0.00 H new ATOM 0 HB THR A 25 -13.019 -13.108 -7.117 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.379 -12.892 -4.804 1.00 0.00 H new ATOM 0 HG21 THR A 25 -14.134 -11.457 -5.645 1.00 0.00 H new ATOM 0 HG22 THR A 25 -15.009 -13.007 -5.649 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.972 -12.575 -4.269 1.00 0.00 H new ATOM 250 N VAL A 26 -10.517 -14.822 -6.323 1.00 0.00 N ATOM 251 CA VAL A 26 -9.388 -15.401 -7.041 1.00 0.00 C ATOM 252 C VAL A 26 -9.286 -16.905 -6.784 1.00 0.00 C ATOM 253 O VAL A 26 -8.806 -17.658 -7.631 1.00 0.00 O ATOM 254 CB VAL A 26 -8.092 -14.701 -6.610 1.00 0.00 C ATOM 255 CG1 VAL A 26 -7.667 -15.182 -5.216 1.00 0.00 C ATOM 256 CG2 VAL A 26 -6.981 -15.012 -7.615 1.00 0.00 C ATOM 0 H VAL A 26 -10.289 -14.001 -5.762 1.00 0.00 H new ATOM 0 HA VAL A 26 -9.543 -15.253 -8.110 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.267 -13.626 -6.578 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.746 -14.678 -4.922 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.453 -14.951 -4.496 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.500 -16.259 -5.238 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.062 -14.514 -7.307 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.815 -16.089 -7.653 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.273 -14.655 -8.603 1.00 0.00 H new ATOM 266 N SER A 27 -9.737 -17.335 -5.608 1.00 0.00 N ATOM 267 CA SER A 27 -9.688 -18.750 -5.248 1.00 0.00 C ATOM 268 C SER A 27 -10.873 -19.503 -5.850 1.00 0.00 C ATOM 269 O SER A 27 -10.739 -20.649 -6.277 1.00 0.00 O ATOM 270 CB SER A 27 -9.707 -18.899 -3.728 1.00 0.00 C ATOM 271 OG SER A 27 -8.480 -18.424 -3.194 1.00 0.00 O ATOM 0 H SER A 27 -10.138 -16.729 -4.892 1.00 0.00 H new ATOM 0 HA SER A 27 -8.766 -19.174 -5.646 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.541 -18.338 -3.307 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.855 -19.944 -3.455 1.00 0.00 H new ATOM 0 HG SER A 27 -8.541 -17.457 -3.045 1.00 0.00 H new ATOM 277 N ARG A 28 -12.028 -18.846 -5.886 1.00 0.00 N ATOM 278 CA ARG A 28 -13.232 -19.454 -6.445 1.00 0.00 C ATOM 279 C ARG A 28 -13.242 -19.308 -7.963 1.00 0.00 C ATOM 280 O ARG A 28 -13.956 -20.025 -8.660 1.00 0.00 O ATOM 281 CB ARG A 28 -14.478 -18.782 -5.855 1.00 0.00 C ATOM 282 CG ARG A 28 -14.556 -19.043 -4.337 1.00 0.00 C ATOM 283 CD ARG A 28 -15.299 -20.354 -4.058 1.00 0.00 C ATOM 284 NE ARG A 28 -15.041 -20.796 -2.692 1.00 0.00 N ATOM 285 CZ ARG A 28 -15.681 -21.842 -2.176 1.00 0.00 C ATOM 286 NH1 ARG A 28 -16.555 -22.492 -2.894 1.00 0.00 N ATOM 287 NH2 ARG A 28 -15.433 -22.217 -0.950 1.00 0.00 N ATOM 0 H ARG A 28 -12.156 -17.896 -5.536 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.238 -20.514 -6.191 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -14.446 -17.709 -6.046 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.373 -19.166 -6.344 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -13.551 -19.091 -3.918 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -15.068 -18.216 -3.845 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.370 -20.213 -4.207 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -14.977 -21.120 -4.763 1.00 0.00 H new ATOM 0 HE ARG A 28 -14.359 -20.295 -2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.748 -22.198 -3.852 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -17.045 -23.294 -2.498 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.749 -21.708 -0.389 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.923 -23.019 -0.553 1.00 0.00 H new ATOM 301 N ALA A 29 -12.453 -18.365 -8.462 1.00 0.00 N ATOM 302 CA ALA A 29 -12.382 -18.120 -9.898 1.00 0.00 C ATOM 303 C ALA A 29 -12.181 -19.426 -10.655 1.00 0.00 C ATOM 304 O ALA A 29 -12.934 -19.742 -11.574 1.00 0.00 O ATOM 305 CB ALA A 29 -11.228 -17.166 -10.213 1.00 0.00 C ATOM 0 H ALA A 29 -11.856 -17.760 -7.898 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.322 -17.669 -10.214 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.184 -16.990 -11.288 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.387 -16.219 -9.697 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.289 -17.608 -9.879 1.00 0.00 H new ATOM 311 N LEU A 30 -11.156 -20.176 -10.272 1.00 0.00 N ATOM 312 CA LEU A 30 -10.862 -21.440 -10.932 1.00 0.00 C ATOM 313 C LEU A 30 -11.923 -22.488 -10.608 1.00 0.00 C ATOM 314 O LEU A 30 -11.949 -23.563 -11.208 1.00 0.00 O ATOM 315 CB LEU A 30 -9.473 -21.948 -10.502 1.00 0.00 C ATOM 316 CG LEU A 30 -9.379 -22.052 -8.951 1.00 0.00 C ATOM 317 CD1 LEU A 30 -9.630 -23.495 -8.484 1.00 0.00 C ATOM 318 CD2 LEU A 30 -7.981 -21.626 -8.482 1.00 0.00 C ATOM 0 H LEU A 30 -10.519 -19.933 -9.513 1.00 0.00 H new ATOM 0 HA LEU A 30 -10.867 -21.271 -12.009 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -9.283 -22.924 -10.949 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -8.703 -21.272 -10.873 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.138 -21.396 -8.524 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.559 -23.543 -7.397 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.625 -23.811 -8.797 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.884 -24.155 -8.926 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.923 -21.701 -7.396 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.232 -22.278 -8.932 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.794 -20.596 -8.785 1.00 0.00 H new ATOM 330 N MET A 31 -12.795 -22.175 -9.650 1.00 0.00 N ATOM 331 CA MET A 31 -13.853 -23.106 -9.247 1.00 0.00 C ATOM 332 C MET A 31 -15.151 -22.821 -10.001 1.00 0.00 C ATOM 333 O MET A 31 -15.746 -23.722 -10.588 1.00 0.00 O ATOM 334 CB MET A 31 -14.101 -22.985 -7.742 1.00 0.00 C ATOM 335 CG MET A 31 -12.781 -23.169 -6.992 1.00 0.00 C ATOM 336 SD MET A 31 -13.108 -23.290 -5.215 1.00 0.00 S ATOM 337 CE MET A 31 -13.260 -25.091 -5.131 1.00 0.00 C ATOM 0 H MET A 31 -12.792 -21.291 -9.141 1.00 0.00 H new ATOM 0 HA MET A 31 -13.527 -24.118 -9.489 1.00 0.00 H new ATOM 0 HB2 MET A 31 -14.530 -22.010 -7.510 1.00 0.00 H new ATOM 0 HB3 MET A 31 -14.822 -23.736 -7.420 1.00 0.00 H new ATOM 0 HG2 MET A 31 -12.274 -24.069 -7.341 1.00 0.00 H new ATOM 0 HG3 MET A 31 -12.116 -22.330 -7.194 1.00 0.00 H new ATOM 0 HE1 MET A 31 -13.467 -25.391 -4.104 1.00 0.00 H new ATOM 0 HE2 MET A 31 -14.076 -25.418 -5.776 1.00 0.00 H new ATOM 0 HE3 MET A 31 -12.329 -25.551 -5.463 1.00 0.00 H new ATOM 347 N ASN A 32 -15.591 -21.567 -9.969 1.00 0.00 N ATOM 348 CA ASN A 32 -16.826 -21.182 -10.643 1.00 0.00 C ATOM 349 C ASN A 32 -16.872 -19.669 -10.868 1.00 0.00 C ATOM 350 O ASN A 32 -17.417 -18.933 -10.045 1.00 0.00 O ATOM 351 CB ASN A 32 -18.024 -21.599 -9.786 1.00 0.00 C ATOM 352 CG ASN A 32 -19.320 -21.114 -10.429 1.00 0.00 C ATOM 353 OD1 ASN A 32 -19.526 -21.300 -11.628 1.00 0.00 O ATOM 354 ND2 ASN A 32 -20.209 -20.502 -9.698 1.00 0.00 N ATOM 0 H ASN A 32 -15.115 -20.805 -9.487 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.864 -21.682 -11.611 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -18.045 -22.684 -9.679 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -17.927 -21.182 -8.784 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -21.079 -20.176 -10.119 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -20.035 -20.350 -8.705 1.00 0.00 H new ATOM 361 N PRO A 33 -16.319 -19.186 -11.955 1.00 0.00 N ATOM 362 CA PRO A 33 -16.311 -17.725 -12.268 1.00 0.00 C ATOM 363 C PRO A 33 -17.694 -17.095 -12.087 1.00 0.00 C ATOM 364 O PRO A 33 -18.595 -17.317 -12.896 1.00 0.00 O ATOM 365 CB PRO A 33 -15.855 -17.673 -13.731 1.00 0.00 C ATOM 366 CG PRO A 33 -15.018 -18.899 -13.909 1.00 0.00 C ATOM 367 CD PRO A 33 -15.642 -19.969 -13.007 1.00 0.00 C ATOM 0 HA PRO A 33 -15.660 -17.159 -11.602 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -16.706 -17.672 -14.412 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -15.282 -16.769 -13.936 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -15.013 -19.221 -14.950 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -13.982 -18.708 -13.629 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -16.345 -20.595 -13.556 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -14.885 -20.632 -12.588 1.00 0.00 H new ATOM 375 N ASP A 34 -17.844 -16.310 -11.023 1.00 0.00 N ATOM 376 CA ASP A 34 -19.118 -15.649 -10.739 1.00 0.00 C ATOM 377 C ASP A 34 -19.019 -14.740 -9.511 1.00 0.00 C ATOM 378 O ASP A 34 -19.718 -13.731 -9.422 1.00 0.00 O ATOM 379 CB ASP A 34 -20.212 -16.695 -10.497 1.00 0.00 C ATOM 380 CG ASP A 34 -21.519 -16.009 -10.111 1.00 0.00 C ATOM 381 OD1 ASP A 34 -22.058 -15.295 -10.941 1.00 0.00 O ATOM 382 OD2 ASP A 34 -21.961 -16.207 -8.992 1.00 0.00 O ATOM 0 H ASP A 34 -17.106 -16.116 -10.347 1.00 0.00 H new ATOM 0 HA ASP A 34 -19.369 -15.037 -11.606 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -20.358 -17.294 -11.396 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -19.904 -17.378 -9.706 1.00 0.00 H new ATOM 387 N LYS A 35 -18.167 -15.110 -8.559 1.00 0.00 N ATOM 388 CA LYS A 35 -18.012 -14.326 -7.336 1.00 0.00 C ATOM 389 C LYS A 35 -17.409 -12.952 -7.624 1.00 0.00 C ATOM 390 O LYS A 35 -17.024 -12.233 -6.703 1.00 0.00 O ATOM 391 CB LYS A 35 -17.114 -15.079 -6.344 1.00 0.00 C ATOM 392 CG LYS A 35 -17.694 -16.478 -6.050 1.00 0.00 C ATOM 393 CD LYS A 35 -18.732 -16.406 -4.912 1.00 0.00 C ATOM 394 CE LYS A 35 -18.034 -16.506 -3.550 1.00 0.00 C ATOM 395 NZ LYS A 35 -17.712 -17.932 -3.263 1.00 0.00 N ATOM 0 H LYS A 35 -17.577 -15.941 -8.609 1.00 0.00 H new ATOM 0 HA LYS A 35 -19.003 -14.181 -6.905 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -16.108 -15.174 -6.753 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -17.029 -14.511 -5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -18.160 -16.881 -6.949 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -16.890 -17.160 -5.774 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -19.288 -15.471 -4.976 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -19.455 -17.215 -5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -17.122 -15.909 -3.552 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -18.678 -16.103 -2.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -16.857 -17.983 -2.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -18.507 -18.373 -2.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -17.547 -18.437 -4.157 1.00 0.00 H new ATOM 409 N VAL A 36 -17.339 -12.583 -8.904 1.00 0.00 N ATOM 410 CA VAL A 36 -16.792 -11.281 -9.300 1.00 0.00 C ATOM 411 C VAL A 36 -17.920 -10.359 -9.762 1.00 0.00 C ATOM 412 O VAL A 36 -18.724 -10.730 -10.618 1.00 0.00 O ATOM 413 CB VAL A 36 -15.772 -11.460 -10.434 1.00 0.00 C ATOM 414 CG1 VAL A 36 -14.449 -11.983 -9.866 1.00 0.00 C ATOM 415 CG2 VAL A 36 -16.314 -12.465 -11.455 1.00 0.00 C ATOM 0 H VAL A 36 -17.652 -13.163 -9.682 1.00 0.00 H new ATOM 0 HA VAL A 36 -16.294 -10.834 -8.440 1.00 0.00 H new ATOM 0 HB VAL A 36 -15.603 -10.498 -10.917 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.730 -12.108 -10.675 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.058 -11.271 -9.140 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.617 -12.943 -9.378 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -15.590 -12.592 -12.260 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -16.485 -13.424 -10.966 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -17.253 -12.095 -11.867 1.00 0.00 H new ATOM 425 N SER A 37 -17.974 -9.161 -9.191 1.00 0.00 N ATOM 426 CA SER A 37 -19.007 -8.198 -9.554 1.00 0.00 C ATOM 427 C SER A 37 -18.742 -7.628 -10.939 1.00 0.00 C ATOM 428 O SER A 37 -17.645 -7.763 -11.476 1.00 0.00 O ATOM 429 CB SER A 37 -19.051 -7.063 -8.530 1.00 0.00 C ATOM 430 OG SER A 37 -20.087 -6.155 -8.881 1.00 0.00 O ATOM 0 H SER A 37 -17.320 -8.835 -8.480 1.00 0.00 H new ATOM 0 HA SER A 37 -19.968 -8.712 -9.563 1.00 0.00 H new ATOM 0 HB2 SER A 37 -19.226 -7.465 -7.532 1.00 0.00 H new ATOM 0 HB3 SER A 37 -18.092 -6.546 -8.502 1.00 0.00 H new ATOM 0 HG SER A 37 -20.120 -5.427 -8.226 1.00 0.00 H new ATOM 436 N GLN A 38 -19.755 -6.993 -11.514 1.00 0.00 N ATOM 437 CA GLN A 38 -19.619 -6.407 -12.844 1.00 0.00 C ATOM 438 C GLN A 38 -18.335 -5.594 -12.935 1.00 0.00 C ATOM 439 O GLN A 38 -17.505 -5.819 -13.814 1.00 0.00 O ATOM 440 CB GLN A 38 -20.822 -5.507 -13.146 1.00 0.00 C ATOM 441 CG GLN A 38 -20.621 -4.818 -14.497 1.00 0.00 C ATOM 442 CD GLN A 38 -21.925 -4.174 -14.954 1.00 0.00 C ATOM 443 OE1 GLN A 38 -22.420 -3.248 -14.312 1.00 0.00 O ATOM 444 NE2 GLN A 38 -22.516 -4.614 -16.032 1.00 0.00 N ATOM 0 H GLN A 38 -20.673 -6.870 -11.086 1.00 0.00 H new ATOM 0 HA GLN A 38 -19.580 -7.213 -13.577 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -21.737 -6.099 -13.161 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -20.938 -4.761 -12.360 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -19.841 -4.061 -14.416 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -20.285 -5.543 -15.238 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -22.104 -5.382 -16.562 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -23.390 -4.190 -16.344 1.00 0.00 H new ATOM 453 N ALA A 39 -18.176 -4.647 -12.021 1.00 0.00 N ATOM 454 CA ALA A 39 -16.978 -3.820 -12.025 1.00 0.00 C ATOM 455 C ALA A 39 -15.743 -4.708 -11.894 1.00 0.00 C ATOM 456 O ALA A 39 -14.816 -4.624 -12.699 1.00 0.00 O ATOM 457 CB ALA A 39 -17.020 -2.818 -10.866 1.00 0.00 C ATOM 0 H ALA A 39 -18.846 -4.435 -11.282 1.00 0.00 H new ATOM 0 HA ALA A 39 -16.932 -3.269 -12.964 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -16.118 -2.206 -10.881 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -17.895 -2.177 -10.971 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -17.077 -3.357 -9.921 1.00 0.00 H new ATOM 463 N THR A 40 -15.739 -5.549 -10.866 1.00 0.00 N ATOM 464 CA THR A 40 -14.614 -6.445 -10.619 1.00 0.00 C ATOM 465 C THR A 40 -14.424 -7.419 -11.779 1.00 0.00 C ATOM 466 O THR A 40 -13.333 -7.948 -11.981 1.00 0.00 O ATOM 467 CB THR A 40 -14.857 -7.226 -9.322 1.00 0.00 C ATOM 468 OG1 THR A 40 -14.849 -6.325 -8.223 1.00 0.00 O ATOM 469 CG2 THR A 40 -13.759 -8.275 -9.130 1.00 0.00 C ATOM 0 H THR A 40 -16.500 -5.630 -10.191 1.00 0.00 H new ATOM 0 HA THR A 40 -13.709 -5.845 -10.525 1.00 0.00 H new ATOM 0 HB THR A 40 -15.823 -7.728 -9.380 1.00 0.00 H new ATOM 0 HG1 THR A 40 -15.006 -6.821 -7.392 1.00 0.00 H new ATOM 0 HG21 THR A 40 -13.939 -8.825 -8.206 1.00 0.00 H new ATOM 0 HG22 THR A 40 -13.766 -8.967 -9.972 1.00 0.00 H new ATOM 0 HG23 THR A 40 -12.789 -7.781 -9.075 1.00 0.00 H new ATOM 477 N ARG A 41 -15.487 -7.653 -12.538 1.00 0.00 N ATOM 478 CA ARG A 41 -15.410 -8.567 -13.669 1.00 0.00 C ATOM 479 C ARG A 41 -14.589 -7.948 -14.794 1.00 0.00 C ATOM 480 O ARG A 41 -13.744 -8.611 -15.396 1.00 0.00 O ATOM 481 CB ARG A 41 -16.822 -8.910 -14.175 1.00 0.00 C ATOM 482 CG ARG A 41 -16.759 -9.997 -15.282 1.00 0.00 C ATOM 483 CD ARG A 41 -16.876 -9.355 -16.673 1.00 0.00 C ATOM 484 NE ARG A 41 -16.526 -10.324 -17.706 1.00 0.00 N ATOM 485 CZ ARG A 41 -17.347 -11.322 -18.019 1.00 0.00 C ATOM 486 NH1 ARG A 41 -18.485 -11.451 -17.395 1.00 0.00 N ATOM 487 NH2 ARG A 41 -17.014 -12.172 -18.952 1.00 0.00 N ATOM 0 H ARG A 41 -16.403 -7.228 -12.393 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.921 -9.484 -13.341 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -17.435 -9.263 -13.346 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -17.302 -8.013 -14.566 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -15.821 -10.547 -15.207 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -17.564 -10.718 -15.139 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -17.893 -8.995 -16.831 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -16.217 -8.489 -16.738 1.00 0.00 H new ATOM 0 HE ARG A 41 -15.636 -10.234 -18.197 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -18.745 -10.786 -16.667 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -19.115 -12.217 -17.635 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -16.124 -12.070 -19.441 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -17.643 -12.938 -19.192 1.00 0.00 H new ATOM 501 N ASN A 42 -14.851 -6.678 -15.077 1.00 0.00 N ATOM 502 CA ASN A 42 -14.137 -5.982 -16.141 1.00 0.00 C ATOM 503 C ASN A 42 -12.681 -5.735 -15.756 1.00 0.00 C ATOM 504 O ASN A 42 -11.780 -5.911 -16.575 1.00 0.00 O ATOM 505 CB ASN A 42 -14.820 -4.647 -16.445 1.00 0.00 C ATOM 506 CG ASN A 42 -14.186 -4.007 -17.676 1.00 0.00 C ATOM 507 OD1 ASN A 42 -14.723 -4.117 -18.778 1.00 0.00 O ATOM 508 ND2 ASN A 42 -13.071 -3.341 -17.554 1.00 0.00 N ATOM 0 H ASN A 42 -15.546 -6.113 -14.590 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.157 -6.614 -17.029 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -15.885 -4.804 -16.614 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -14.728 -3.979 -15.589 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -12.642 -2.910 -18.373 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -12.628 -3.251 -16.640 1.00 0.00 H new ATOM 515 N ARG A 43 -12.454 -5.323 -14.512 1.00 0.00 N ATOM 516 CA ARG A 43 -11.099 -5.053 -14.048 1.00 0.00 C ATOM 517 C ARG A 43 -10.283 -6.338 -14.028 1.00 0.00 C ATOM 518 O ARG A 43 -9.140 -6.368 -14.484 1.00 0.00 O ATOM 519 CB ARG A 43 -11.139 -4.449 -12.642 1.00 0.00 C ATOM 520 CG ARG A 43 -11.685 -3.022 -12.713 1.00 0.00 C ATOM 521 CD ARG A 43 -11.977 -2.516 -11.301 1.00 0.00 C ATOM 522 NE ARG A 43 -10.735 -2.376 -10.548 1.00 0.00 N ATOM 523 CZ ARG A 43 -9.940 -1.325 -10.724 1.00 0.00 C ATOM 524 NH1 ARG A 43 -10.266 -0.396 -11.580 1.00 0.00 N ATOM 525 NH2 ARG A 43 -8.833 -1.223 -10.041 1.00 0.00 N ATOM 0 H ARG A 43 -13.183 -5.170 -13.815 1.00 0.00 H new ATOM 0 HA ARG A 43 -10.631 -4.345 -14.732 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -11.767 -5.058 -11.991 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -10.139 -4.446 -12.208 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -10.962 -2.369 -13.202 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -12.594 -2.999 -13.314 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -12.491 -1.556 -11.350 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -12.645 -3.209 -10.789 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.472 -3.096 -9.875 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -11.131 -0.476 -12.114 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.656 0.410 -11.715 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.578 -1.950 -9.372 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.223 -0.417 -10.176 1.00 0.00 H new ATOM 539 N VAL A 44 -10.882 -7.398 -13.501 1.00 0.00 N ATOM 540 CA VAL A 44 -10.205 -8.683 -13.430 1.00 0.00 C ATOM 541 C VAL A 44 -9.838 -9.160 -14.834 1.00 0.00 C ATOM 542 O VAL A 44 -8.708 -9.573 -15.083 1.00 0.00 O ATOM 543 CB VAL A 44 -11.112 -9.708 -12.730 1.00 0.00 C ATOM 544 CG1 VAL A 44 -10.599 -11.132 -12.975 1.00 0.00 C ATOM 545 CG2 VAL A 44 -11.123 -9.432 -11.220 1.00 0.00 C ATOM 0 H VAL A 44 -11.828 -7.393 -13.120 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.287 -8.576 -12.853 1.00 0.00 H new ATOM 0 HB VAL A 44 -12.120 -9.618 -13.135 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -11.252 -11.846 -12.473 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -10.592 -11.337 -14.045 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -9.587 -11.227 -12.581 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -11.766 -10.158 -10.722 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -10.110 -9.515 -10.828 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -11.502 -8.426 -11.037 1.00 0.00 H new ATOM 555 N GLU A 45 -10.802 -9.102 -15.747 1.00 0.00 N ATOM 556 CA GLU A 45 -10.565 -9.539 -17.121 1.00 0.00 C ATOM 557 C GLU A 45 -9.312 -8.878 -17.690 1.00 0.00 C ATOM 558 O GLU A 45 -8.427 -9.555 -18.213 1.00 0.00 O ATOM 559 CB GLU A 45 -11.770 -9.197 -18.007 1.00 0.00 C ATOM 560 CG GLU A 45 -11.625 -9.890 -19.364 1.00 0.00 C ATOM 561 CD GLU A 45 -11.796 -11.397 -19.203 1.00 0.00 C ATOM 562 OE1 GLU A 45 -12.875 -11.812 -18.817 1.00 0.00 O ATOM 563 OE2 GLU A 45 -10.844 -12.112 -19.467 1.00 0.00 O ATOM 0 H GLU A 45 -11.746 -8.761 -15.565 1.00 0.00 H new ATOM 0 HA GLU A 45 -10.421 -10.619 -17.110 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.693 -9.516 -17.522 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.838 -8.118 -18.144 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -12.370 -9.504 -20.060 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.646 -9.671 -19.791 1.00 0.00 H new ATOM 570 N LYS A 46 -9.242 -7.555 -17.588 1.00 0.00 N ATOM 571 CA LYS A 46 -8.089 -6.818 -18.100 1.00 0.00 C ATOM 572 C LYS A 46 -6.851 -7.082 -17.245 1.00 0.00 C ATOM 573 O LYS A 46 -5.744 -7.222 -17.765 1.00 0.00 O ATOM 574 CB LYS A 46 -8.392 -5.316 -18.117 1.00 0.00 C ATOM 575 CG LYS A 46 -9.369 -4.994 -19.263 1.00 0.00 C ATOM 576 CD LYS A 46 -9.841 -3.535 -19.164 1.00 0.00 C ATOM 577 CE LYS A 46 -8.786 -2.597 -19.759 1.00 0.00 C ATOM 578 NZ LYS A 46 -8.524 -2.977 -21.177 1.00 0.00 N ATOM 0 H LYS A 46 -9.962 -6.974 -17.160 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.890 -7.160 -19.116 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -8.823 -5.012 -17.163 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.469 -4.751 -18.244 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -8.882 -5.162 -20.224 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.227 -5.665 -19.219 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -10.786 -3.414 -19.693 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.024 -3.274 -18.122 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -9.131 -1.564 -19.706 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.864 -2.655 -19.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.450 -2.118 -21.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.634 -3.512 -21.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.305 -3.567 -21.528 1.00 0.00 H new ATOM 592 N ALA A 47 -7.045 -7.143 -15.931 1.00 0.00 N ATOM 593 CA ALA A 47 -5.938 -7.384 -15.011 1.00 0.00 C ATOM 594 C ALA A 47 -5.459 -8.830 -15.103 1.00 0.00 C ATOM 595 O ALA A 47 -4.319 -9.138 -14.758 1.00 0.00 O ATOM 596 CB ALA A 47 -6.378 -7.081 -13.578 1.00 0.00 C ATOM 0 H ALA A 47 -7.953 -7.030 -15.481 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.114 -6.727 -15.288 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.547 -7.263 -12.896 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.686 -6.038 -13.505 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -7.215 -7.726 -13.310 1.00 0.00 H new ATOM 602 N ALA A 48 -6.337 -9.708 -15.570 1.00 0.00 N ATOM 603 CA ALA A 48 -5.992 -11.121 -15.706 1.00 0.00 C ATOM 604 C ALA A 48 -5.047 -11.341 -16.888 1.00 0.00 C ATOM 605 O ALA A 48 -4.123 -12.150 -16.812 1.00 0.00 O ATOM 606 CB ALA A 48 -7.261 -11.951 -15.901 1.00 0.00 C ATOM 0 H ALA A 48 -7.286 -9.472 -15.859 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.486 -11.438 -14.794 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.996 -13.003 -16.002 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.916 -11.823 -15.039 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.778 -11.619 -16.802 1.00 0.00 H new ATOM 612 N ARG A 49 -5.291 -10.624 -17.981 1.00 0.00 N ATOM 613 CA ARG A 49 -4.463 -10.755 -19.175 1.00 0.00 C ATOM 614 C ARG A 49 -3.070 -10.175 -18.942 1.00 0.00 C ATOM 615 O ARG A 49 -2.080 -10.690 -19.462 1.00 0.00 O ATOM 616 CB ARG A 49 -5.128 -10.030 -20.348 1.00 0.00 C ATOM 617 CG ARG A 49 -4.219 -10.096 -21.581 1.00 0.00 C ATOM 618 CD ARG A 49 -4.994 -9.625 -22.812 1.00 0.00 C ATOM 619 NE ARG A 49 -5.817 -8.468 -22.478 1.00 0.00 N ATOM 620 CZ ARG A 49 -6.825 -8.091 -23.259 1.00 0.00 C ATOM 621 NH1 ARG A 49 -7.090 -8.761 -24.348 1.00 0.00 N ATOM 622 NH2 ARG A 49 -7.547 -7.053 -22.938 1.00 0.00 N ATOM 0 H ARG A 49 -6.052 -9.949 -18.065 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.362 -11.816 -19.405 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -6.092 -10.487 -20.571 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.322 -8.991 -20.083 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.339 -9.471 -21.431 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.864 -11.116 -21.730 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -4.299 -9.367 -23.611 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.624 -10.433 -23.185 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.616 -7.938 -21.630 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.524 -9.572 -24.598 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.863 -8.473 -24.948 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.338 -6.530 -22.087 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.320 -6.764 -23.538 1.00 0.00 H new ATOM 636 N GLU A 50 -2.999 -9.102 -18.162 1.00 0.00 N ATOM 637 CA GLU A 50 -1.721 -8.462 -17.875 1.00 0.00 C ATOM 638 C GLU A 50 -0.742 -9.469 -17.278 1.00 0.00 C ATOM 639 O GLU A 50 0.399 -9.579 -17.726 1.00 0.00 O ATOM 640 CB GLU A 50 -1.925 -7.298 -16.895 1.00 0.00 C ATOM 641 CG GLU A 50 -2.530 -6.097 -17.636 1.00 0.00 C ATOM 642 CD GLU A 50 -1.455 -5.398 -18.461 1.00 0.00 C ATOM 643 OE1 GLU A 50 -0.452 -5.012 -17.884 1.00 0.00 O ATOM 644 OE2 GLU A 50 -1.649 -5.259 -19.658 1.00 0.00 O ATOM 0 H GLU A 50 -3.805 -8.660 -17.720 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.308 -8.080 -18.809 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.583 -7.605 -16.082 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -0.973 -7.018 -16.445 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.339 -6.430 -18.286 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -2.963 -5.398 -16.920 1.00 0.00 H new ATOM 651 N VAL A 51 -1.192 -10.195 -16.262 1.00 0.00 N ATOM 652 CA VAL A 51 -0.340 -11.182 -15.607 1.00 0.00 C ATOM 653 C VAL A 51 -0.194 -12.432 -16.473 1.00 0.00 C ATOM 654 O VAL A 51 0.599 -13.321 -16.163 1.00 0.00 O ATOM 655 CB VAL A 51 -0.925 -11.552 -14.241 1.00 0.00 C ATOM 656 CG1 VAL A 51 -2.331 -12.128 -14.419 1.00 0.00 C ATOM 657 CG2 VAL A 51 -0.025 -12.592 -13.559 1.00 0.00 C ATOM 0 H VAL A 51 -2.133 -10.121 -15.876 1.00 0.00 H new ATOM 0 HA VAL A 51 0.649 -10.746 -15.466 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.979 -10.658 -13.620 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.743 -12.390 -13.444 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -2.971 -11.385 -14.896 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.282 -13.020 -15.044 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.443 -12.854 -12.587 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.035 -13.485 -14.181 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.974 -12.176 -13.424 1.00 0.00 H new ATOM 667 N GLY A 52 -0.951 -12.487 -17.563 1.00 0.00 N ATOM 668 CA GLY A 52 -0.887 -13.627 -18.474 1.00 0.00 C ATOM 669 C GLY A 52 -1.693 -14.803 -17.940 1.00 0.00 C ATOM 670 O GLY A 52 -2.248 -15.589 -18.709 1.00 0.00 O ATOM 0 H GLY A 52 -1.613 -11.761 -17.838 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.268 -13.336 -19.453 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.152 -13.927 -18.613 1.00 0.00 H new