USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 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 43 LYS NZ :NH3+ 180:sc=0.000655 (180deg=0) USER MOD Set 1.2: A 50 SER OG : rot -70:sc= -1.51 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= 0.00867 (180deg=-0.119) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -7.08! C(o=-7.1!,f=-12!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -165:sc= -0.927 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -67:sc= 1.14 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.806 1.465 9.950 1.00 0.00 N ATOM 2 CA ALA A 1 0.400 1.011 10.150 1.00 0.00 C ATOM 3 C ALA A 1 0.272 -0.448 9.712 1.00 0.00 C ATOM 4 O ALA A 1 0.338 -1.356 10.517 1.00 0.00 O ATOM 5 CB ALA A 1 -0.541 1.880 9.313 1.00 0.00 C ATOM 0 H1 ALA A 1 1.896 2.458 10.247 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.446 0.874 10.518 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.058 1.381 8.945 1.00 0.00 H new ATOM 0 HA ALA A 1 0.134 1.100 11.203 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.569 1.548 9.459 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.448 2.921 9.624 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.277 1.791 8.259 1.00 0.00 H new ATOM 13 N GLU A 2 0.089 -0.682 8.442 1.00 0.00 N ATOM 14 CA GLU A 2 -0.043 -2.082 7.953 1.00 0.00 C ATOM 15 C GLU A 2 1.169 -2.437 7.090 1.00 0.00 C ATOM 16 O GLU A 2 1.053 -2.659 5.901 1.00 0.00 O ATOM 17 CB GLU A 2 -1.319 -2.214 7.120 1.00 0.00 C ATOM 18 CG GLU A 2 -2.003 -3.545 7.439 1.00 0.00 C ATOM 19 CD GLU A 2 -3.496 -3.442 7.120 1.00 0.00 C ATOM 20 OE1 GLU A 2 -3.857 -3.697 5.982 1.00 0.00 O ATOM 21 OE2 GLU A 2 -4.252 -3.112 8.018 1.00 0.00 O ATOM 0 H GLU A 2 0.025 0.037 7.721 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.094 -2.761 8.804 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.994 -1.386 7.336 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.079 -2.162 6.058 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.550 -4.347 6.856 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.862 -3.796 8.490 1.00 0.00 H new ATOM 28 N GLY A 3 2.332 -2.492 7.677 1.00 0.00 N ATOM 29 CA GLY A 3 3.549 -2.833 6.888 1.00 0.00 C ATOM 30 C GLY A 3 4.733 -2.000 7.385 1.00 0.00 C ATOM 31 O GLY A 3 5.731 -2.529 7.833 1.00 0.00 O ATOM 0 H GLY A 3 2.493 -2.316 8.669 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.772 -3.895 6.986 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.374 -2.640 5.830 1.00 0.00 H new ATOM 35 N ASP A 4 4.630 -0.701 7.308 1.00 0.00 N ATOM 36 CA ASP A 4 5.751 0.164 7.775 1.00 0.00 C ATOM 37 C ASP A 4 7.015 -0.171 6.982 1.00 0.00 C ATOM 38 O ASP A 4 7.746 -1.082 7.316 1.00 0.00 O ATOM 39 CB ASP A 4 6.003 -0.085 9.263 1.00 0.00 C ATOM 40 CG ASP A 4 6.379 1.231 9.944 1.00 0.00 C ATOM 41 OD1 ASP A 4 6.716 2.166 9.237 1.00 0.00 O ATOM 42 OD2 ASP A 4 6.325 1.281 11.161 1.00 0.00 O ATOM 0 H ASP A 4 3.819 -0.202 6.942 1.00 0.00 H new ATOM 0 HA ASP A 4 5.490 1.211 7.621 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.112 -0.506 9.728 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.803 -0.814 9.390 1.00 0.00 H new ATOM 47 N ASP A 5 7.279 0.557 5.933 1.00 0.00 N ATOM 48 CA ASP A 5 8.494 0.276 5.120 1.00 0.00 C ATOM 49 C ASP A 5 9.657 1.147 5.616 1.00 0.00 C ATOM 50 O ASP A 5 9.449 2.253 6.074 1.00 0.00 O ATOM 51 CB ASP A 5 8.206 0.593 3.652 1.00 0.00 C ATOM 52 CG ASP A 5 6.834 0.038 3.271 1.00 0.00 C ATOM 53 OD1 ASP A 5 6.756 -1.141 2.970 1.00 0.00 O ATOM 54 OD2 ASP A 5 5.883 0.801 3.286 1.00 0.00 O ATOM 0 H ASP A 5 6.706 1.334 5.604 1.00 0.00 H new ATOM 0 HA ASP A 5 8.764 -0.775 5.219 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.232 1.671 3.490 1.00 0.00 H new ATOM 0 HB3 ASP A 5 8.976 0.156 3.017 1.00 0.00 H new ATOM 59 N PRO A 6 10.852 0.614 5.505 1.00 0.00 N ATOM 60 CA PRO A 6 12.067 1.313 5.931 1.00 0.00 C ATOM 61 C PRO A 6 12.472 2.359 4.886 1.00 0.00 C ATOM 62 O PRO A 6 13.403 3.116 5.079 1.00 0.00 O ATOM 63 CB PRO A 6 13.115 0.201 6.026 1.00 0.00 C ATOM 64 CG PRO A 6 12.603 -0.953 5.116 1.00 0.00 C ATOM 65 CD PRO A 6 11.083 -0.726 4.945 1.00 0.00 C ATOM 0 HA PRO A 6 11.944 1.851 6.871 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.091 0.556 5.694 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.232 -0.137 7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.109 -0.941 4.151 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.803 -1.924 5.569 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.789 -0.775 3.897 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.505 -1.484 5.474 1.00 0.00 H new ATOM 73 N ALA A 7 11.779 2.404 3.781 1.00 0.00 N ATOM 74 CA ALA A 7 12.121 3.399 2.724 1.00 0.00 C ATOM 75 C ALA A 7 11.094 3.313 1.593 1.00 0.00 C ATOM 76 O ALA A 7 11.386 2.841 0.512 1.00 0.00 O ATOM 77 CB ALA A 7 13.516 3.098 2.172 1.00 0.00 C ATOM 0 H ALA A 7 10.990 1.795 3.564 1.00 0.00 H new ATOM 0 HA ALA A 7 12.109 4.402 3.150 1.00 0.00 H new ATOM 0 HB1 ALA A 7 13.766 3.825 1.399 1.00 0.00 H new ATOM 0 HB2 ALA A 7 14.247 3.159 2.978 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.530 2.095 1.745 1.00 0.00 H new ATOM 83 N LYS A 8 9.894 3.767 1.834 1.00 0.00 N ATOM 84 CA LYS A 8 8.847 3.712 0.773 1.00 0.00 C ATOM 85 C LYS A 8 9.450 4.146 -0.564 1.00 0.00 C ATOM 86 O LYS A 8 9.223 3.531 -1.587 1.00 0.00 O ATOM 87 CB LYS A 8 7.698 4.656 1.141 1.00 0.00 C ATOM 88 CG LYS A 8 6.428 4.227 0.405 1.00 0.00 C ATOM 89 CD LYS A 8 5.259 5.114 0.841 1.00 0.00 C ATOM 90 CE LYS A 8 4.052 4.237 1.178 1.00 0.00 C ATOM 91 NZ LYS A 8 4.304 3.513 2.457 1.00 0.00 N ATOM 0 H LYS A 8 9.593 4.174 2.720 1.00 0.00 H new ATOM 0 HA LYS A 8 8.470 2.693 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.530 4.639 2.218 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.956 5.681 0.875 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.575 4.305 -0.672 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.205 3.182 0.621 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.544 5.709 1.709 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.003 5.814 0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.156 4.851 1.266 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.871 3.524 0.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.397 3.241 2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.867 2.659 2.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.824 4.133 3.110 1.00 0.00 H new ATOM 105 N ALA A 9 10.213 5.203 -0.563 1.00 0.00 N ATOM 106 CA ALA A 9 10.828 5.681 -1.833 1.00 0.00 C ATOM 107 C ALA A 9 11.381 4.489 -2.619 1.00 0.00 C ATOM 108 O ALA A 9 11.008 4.254 -3.753 1.00 0.00 O ATOM 109 CB ALA A 9 11.965 6.653 -1.513 1.00 0.00 C ATOM 0 H ALA A 9 10.438 5.757 0.263 1.00 0.00 H new ATOM 0 HA ALA A 9 10.072 6.188 -2.432 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.416 7.004 -2.441 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.571 7.504 -0.957 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.720 6.145 -0.912 1.00 0.00 H new ATOM 115 N ALA A 10 12.271 3.737 -2.032 1.00 0.00 N ATOM 116 CA ALA A 10 12.845 2.568 -2.757 1.00 0.00 C ATOM 117 C ALA A 10 11.744 1.558 -3.064 1.00 0.00 C ATOM 118 O ALA A 10 11.752 0.920 -4.087 1.00 0.00 O ATOM 119 CB ALA A 10 13.915 1.900 -1.901 1.00 0.00 C ATOM 0 H ALA A 10 12.624 3.880 -1.086 1.00 0.00 H new ATOM 0 HA ALA A 10 13.291 2.916 -3.689 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.330 1.047 -2.437 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.709 2.615 -1.688 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.472 1.560 -0.965 1.00 0.00 H new ATOM 125 N PHE A 11 10.793 1.401 -2.190 1.00 0.00 N ATOM 126 CA PHE A 11 9.708 0.423 -2.466 1.00 0.00 C ATOM 127 C PHE A 11 9.232 0.615 -3.903 1.00 0.00 C ATOM 128 O PHE A 11 9.241 -0.303 -4.699 1.00 0.00 O ATOM 129 CB PHE A 11 8.546 0.651 -1.498 1.00 0.00 C ATOM 130 CG PHE A 11 8.380 -0.570 -0.627 1.00 0.00 C ATOM 131 CD1 PHE A 11 7.544 -1.615 -1.038 1.00 0.00 C ATOM 132 CD2 PHE A 11 9.070 -0.662 0.587 1.00 0.00 C ATOM 133 CE1 PHE A 11 7.395 -2.749 -0.233 1.00 0.00 C ATOM 134 CE2 PHE A 11 8.921 -1.797 1.392 1.00 0.00 C ATOM 135 CZ PHE A 11 8.084 -2.841 0.982 1.00 0.00 C ATOM 0 H PHE A 11 10.719 1.902 -1.305 1.00 0.00 H new ATOM 0 HA PHE A 11 10.080 -0.593 -2.332 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.737 1.529 -0.881 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.628 0.845 -2.052 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.014 -1.546 -1.977 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.717 0.143 0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 11 6.748 -3.554 -0.549 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.452 -1.867 2.330 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.970 -3.717 1.603 1.00 0.00 H new ATOM 145 N ASP A 12 8.836 1.806 -4.246 1.00 0.00 N ATOM 146 CA ASP A 12 8.373 2.069 -5.637 1.00 0.00 C ATOM 147 C ASP A 12 9.556 1.920 -6.606 1.00 0.00 C ATOM 148 O ASP A 12 9.385 1.581 -7.760 1.00 0.00 O ATOM 149 CB ASP A 12 7.815 3.493 -5.723 1.00 0.00 C ATOM 150 CG ASP A 12 7.369 3.785 -7.157 1.00 0.00 C ATOM 151 OD1 ASP A 12 6.335 3.272 -7.552 1.00 0.00 O ATOM 152 OD2 ASP A 12 8.069 4.519 -7.835 1.00 0.00 O ATOM 0 H ASP A 12 8.812 2.612 -3.622 1.00 0.00 H new ATOM 0 HA ASP A 12 7.594 1.356 -5.906 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.973 3.606 -5.040 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.575 4.211 -5.415 1.00 0.00 H new ATOM 157 N SER A 13 10.753 2.177 -6.145 1.00 0.00 N ATOM 158 CA SER A 13 11.946 2.055 -7.042 1.00 0.00 C ATOM 159 C SER A 13 12.313 0.576 -7.231 1.00 0.00 C ATOM 160 O SER A 13 12.038 -0.013 -8.261 1.00 0.00 O ATOM 161 CB SER A 13 13.126 2.790 -6.414 1.00 0.00 C ATOM 162 OG SER A 13 13.520 3.860 -7.265 1.00 0.00 O ATOM 0 H SER A 13 10.958 2.466 -5.188 1.00 0.00 H new ATOM 0 HA SER A 13 11.710 2.492 -8.012 1.00 0.00 H new ATOM 0 HB2 SER A 13 12.849 3.174 -5.432 1.00 0.00 H new ATOM 0 HB3 SER A 13 13.959 2.103 -6.264 1.00 0.00 H new ATOM 0 HG SER A 13 14.277 4.336 -6.864 1.00 0.00 H new ATOM 168 N LEU A 14 12.945 -0.021 -6.246 1.00 0.00 N ATOM 169 CA LEU A 14 13.346 -1.455 -6.361 1.00 0.00 C ATOM 170 C LEU A 14 12.251 -2.254 -7.076 1.00 0.00 C ATOM 171 O LEU A 14 12.534 -3.178 -7.812 1.00 0.00 O ATOM 172 CB LEU A 14 13.562 -2.037 -4.961 1.00 0.00 C ATOM 173 CG LEU A 14 12.236 -2.056 -4.205 1.00 0.00 C ATOM 174 CD1 LEU A 14 11.499 -3.366 -4.495 1.00 0.00 C ATOM 175 CD2 LEU A 14 12.510 -1.949 -2.706 1.00 0.00 C ATOM 0 H LEU A 14 13.200 0.428 -5.366 1.00 0.00 H new ATOM 0 HA LEU A 14 14.269 -1.520 -6.936 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.965 -3.047 -5.034 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.294 -1.440 -4.417 1.00 0.00 H new ATOM 0 HG LEU A 14 11.621 -1.216 -4.527 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.552 -3.378 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.307 -3.446 -5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.112 -4.208 -4.172 1.00 0.00 H new ATOM 0 HD21 LEU A 14 11.566 -1.962 -2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 14 13.124 -2.791 -2.387 1.00 0.00 H new ATOM 0 HD23 LEU A 14 13.036 -1.017 -2.498 1.00 0.00 H new ATOM 187 N GLN A 15 11.005 -1.911 -6.874 1.00 0.00 N ATOM 188 CA GLN A 15 9.920 -2.669 -7.561 1.00 0.00 C ATOM 189 C GLN A 15 9.864 -2.260 -9.031 1.00 0.00 C ATOM 190 O GLN A 15 9.959 -3.085 -9.913 1.00 0.00 O ATOM 191 CB GLN A 15 8.571 -2.373 -6.904 1.00 0.00 C ATOM 192 CG GLN A 15 8.120 -3.586 -6.083 1.00 0.00 C ATOM 193 CD GLN A 15 7.254 -4.505 -6.951 1.00 0.00 C ATOM 194 OE1 GLN A 15 7.082 -4.263 -8.129 1.00 0.00 O ATOM 195 NE2 GLN A 15 6.696 -5.558 -6.410 1.00 0.00 N ATOM 0 H GLN A 15 10.695 -1.149 -6.271 1.00 0.00 H new ATOM 0 HA GLN A 15 10.130 -3.736 -7.481 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.653 -1.497 -6.261 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.827 -2.141 -7.666 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.989 -4.131 -5.714 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.556 -3.257 -5.210 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.841 -5.760 -5.421 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.116 -6.176 -6.978 1.00 0.00 H new ATOM 204 N ALA A 16 9.705 -0.985 -9.298 1.00 0.00 N ATOM 205 CA ALA A 16 9.623 -0.505 -10.719 1.00 0.00 C ATOM 206 C ALA A 16 10.755 -1.070 -11.563 1.00 0.00 C ATOM 207 O ALA A 16 10.702 -1.053 -12.778 1.00 0.00 O ATOM 208 CB ALA A 16 9.673 1.024 -10.748 1.00 0.00 C ATOM 0 H ALA A 16 9.628 -0.253 -8.592 1.00 0.00 H new ATOM 0 HA ALA A 16 8.681 -0.854 -11.141 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.613 1.370 -11.780 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.833 1.426 -10.181 1.00 0.00 H new ATOM 0 HB3 ALA A 16 10.608 1.366 -10.304 1.00 0.00 H new ATOM 214 N SER A 17 11.759 -1.564 -10.951 1.00 0.00 N ATOM 215 CA SER A 17 12.899 -2.144 -11.724 1.00 0.00 C ATOM 216 C SER A 17 12.556 -3.580 -12.168 1.00 0.00 C ATOM 217 O SER A 17 13.393 -4.459 -12.128 1.00 0.00 O ATOM 218 CB SER A 17 14.151 -2.171 -10.845 1.00 0.00 C ATOM 219 OG SER A 17 15.291 -1.856 -11.638 1.00 0.00 O ATOM 0 H SER A 17 11.860 -1.601 -9.937 1.00 0.00 H new ATOM 0 HA SER A 17 13.082 -1.529 -12.605 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.052 -1.455 -10.030 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.270 -3.155 -10.392 1.00 0.00 H new ATOM 0 HG SER A 17 16.094 -1.871 -11.077 1.00 0.00 H new ATOM 225 N ALA A 18 11.331 -3.826 -12.588 1.00 0.00 N ATOM 226 CA ALA A 18 10.953 -5.206 -13.023 1.00 0.00 C ATOM 227 C ALA A 18 11.543 -6.217 -12.044 1.00 0.00 C ATOM 228 O ALA A 18 12.266 -7.116 -12.424 1.00 0.00 O ATOM 229 CB ALA A 18 11.505 -5.470 -14.425 1.00 0.00 C ATOM 0 H ALA A 18 10.585 -3.133 -12.646 1.00 0.00 H new ATOM 0 HA ALA A 18 9.867 -5.301 -13.040 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.229 -6.476 -14.741 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.089 -4.743 -15.123 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.591 -5.379 -14.411 1.00 0.00 H new ATOM 235 N THR A 19 11.257 -6.064 -10.783 1.00 0.00 N ATOM 236 CA THR A 19 11.821 -7.003 -9.772 1.00 0.00 C ATOM 237 C THR A 19 10.805 -8.104 -9.421 1.00 0.00 C ATOM 238 O THR A 19 11.165 -9.253 -9.254 1.00 0.00 O ATOM 239 CB THR A 19 12.179 -6.222 -8.502 1.00 0.00 C ATOM 240 OG1 THR A 19 13.035 -7.012 -7.687 1.00 0.00 O ATOM 241 CG2 THR A 19 10.902 -5.887 -7.729 1.00 0.00 C ATOM 0 H THR A 19 10.657 -5.330 -10.407 1.00 0.00 H new ATOM 0 HA THR A 19 12.712 -7.472 -10.190 1.00 0.00 H new ATOM 0 HB THR A 19 12.688 -5.298 -8.775 1.00 0.00 H new ATOM 0 HG1 THR A 19 13.266 -6.513 -6.876 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.158 -5.332 -6.827 1.00 0.00 H new ATOM 0 HG22 THR A 19 10.247 -5.281 -8.354 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.390 -6.809 -7.455 1.00 0.00 H new ATOM 249 N GLU A 20 9.545 -7.769 -9.284 1.00 0.00 N ATOM 250 CA GLU A 20 8.543 -8.819 -8.916 1.00 0.00 C ATOM 251 C GLU A 20 7.322 -8.761 -9.827 1.00 0.00 C ATOM 252 O GLU A 20 6.233 -8.470 -9.391 1.00 0.00 O ATOM 253 CB GLU A 20 8.089 -8.605 -7.495 1.00 0.00 C ATOM 254 CG GLU A 20 9.296 -8.633 -6.561 1.00 0.00 C ATOM 255 CD GLU A 20 9.180 -9.823 -5.606 1.00 0.00 C ATOM 256 OE1 GLU A 20 8.063 -10.213 -5.310 1.00 0.00 O ATOM 257 OE2 GLU A 20 10.211 -10.323 -5.187 1.00 0.00 O ATOM 0 H GLU A 20 9.170 -6.829 -9.409 1.00 0.00 H new ATOM 0 HA GLU A 20 9.021 -9.792 -9.026 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.572 -7.650 -7.408 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.378 -9.380 -7.209 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.216 -8.708 -7.141 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.352 -7.703 -5.994 1.00 0.00 H new ATOM 264 N TYR A 21 7.514 -9.045 -11.077 1.00 0.00 N ATOM 265 CA TYR A 21 6.390 -9.053 -12.097 1.00 0.00 C ATOM 266 C TYR A 21 5.596 -7.732 -12.124 1.00 0.00 C ATOM 267 O TYR A 21 4.705 -7.574 -12.933 1.00 0.00 O ATOM 268 CB TYR A 21 5.420 -10.222 -11.799 1.00 0.00 C ATOM 269 CG TYR A 21 4.590 -9.905 -10.574 1.00 0.00 C ATOM 270 CD1 TYR A 21 3.606 -8.910 -10.629 1.00 0.00 C ATOM 271 CD2 TYR A 21 4.825 -10.585 -9.376 1.00 0.00 C ATOM 272 CE1 TYR A 21 2.861 -8.596 -9.493 1.00 0.00 C ATOM 273 CE2 TYR A 21 4.076 -10.273 -8.238 1.00 0.00 C ATOM 274 CZ TYR A 21 3.093 -9.278 -8.295 1.00 0.00 C ATOM 275 OH TYR A 21 2.356 -8.969 -7.170 1.00 0.00 O ATOM 0 H TYR A 21 8.427 -9.282 -11.465 1.00 0.00 H new ATOM 0 HA TYR A 21 6.854 -9.177 -13.076 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.768 -10.392 -12.656 1.00 0.00 H new ATOM 0 HB3 TYR A 21 5.983 -11.141 -11.639 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.424 -8.384 -11.555 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.585 -11.351 -9.330 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.105 -7.826 -9.539 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.256 -10.801 -7.313 1.00 0.00 H new ATOM 0 HH TYR A 21 2.643 -9.537 -6.425 1.00 0.00 H new ATOM 285 N ILE A 22 5.890 -6.780 -11.285 1.00 0.00 N ATOM 286 CA ILE A 22 5.110 -5.518 -11.339 1.00 0.00 C ATOM 287 C ILE A 22 6.053 -4.355 -11.473 1.00 0.00 C ATOM 288 O ILE A 22 5.642 -3.225 -11.546 1.00 0.00 O ATOM 289 CB ILE A 22 4.214 -5.373 -10.084 1.00 0.00 C ATOM 290 CG1 ILE A 22 3.894 -3.906 -9.785 1.00 0.00 C ATOM 291 CG2 ILE A 22 4.913 -5.933 -8.910 1.00 0.00 C ATOM 292 CD1 ILE A 22 2.563 -3.834 -9.031 1.00 0.00 C ATOM 0 H ILE A 22 6.623 -6.820 -10.577 1.00 0.00 H new ATOM 0 HA ILE A 22 4.452 -5.538 -12.208 1.00 0.00 H new ATOM 0 HB ILE A 22 3.285 -5.908 -10.282 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.690 -3.460 -9.189 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.833 -3.336 -10.712 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.282 -5.830 -8.027 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.127 -6.988 -9.083 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.848 -5.395 -8.752 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.325 -2.793 -8.812 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.773 -4.266 -9.645 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.643 -4.392 -8.098 1.00 0.00 H new ATOM 304 N GLY A 23 7.317 -4.607 -11.565 1.00 0.00 N ATOM 305 CA GLY A 23 8.236 -3.485 -11.763 1.00 0.00 C ATOM 306 C GLY A 23 7.768 -2.744 -13.013 1.00 0.00 C ATOM 307 O GLY A 23 8.083 -1.591 -13.226 1.00 0.00 O ATOM 0 H GLY A 23 7.745 -5.531 -11.512 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.230 -2.823 -10.897 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.259 -3.841 -11.885 1.00 0.00 H new ATOM 311 N TYR A 24 6.981 -3.421 -13.836 1.00 0.00 N ATOM 312 CA TYR A 24 6.438 -2.804 -15.065 1.00 0.00 C ATOM 313 C TYR A 24 6.074 -1.320 -14.779 1.00 0.00 C ATOM 314 O TYR A 24 6.141 -0.509 -15.677 1.00 0.00 O ATOM 315 CB TYR A 24 5.258 -3.757 -15.603 1.00 0.00 C ATOM 316 CG TYR A 24 3.867 -3.188 -15.482 1.00 0.00 C ATOM 317 CD1 TYR A 24 3.616 -1.880 -15.796 1.00 0.00 C ATOM 318 CD2 TYR A 24 2.821 -4.015 -15.031 1.00 0.00 C ATOM 319 CE1 TYR A 24 2.368 -1.366 -15.669 1.00 0.00 C ATOM 320 CE2 TYR A 24 1.540 -3.500 -14.897 1.00 0.00 C ATOM 321 CZ TYR A 24 1.307 -2.163 -15.216 1.00 0.00 C ATOM 322 OH TYR A 24 0.040 -1.629 -15.090 1.00 0.00 O ATOM 0 H TYR A 24 6.699 -4.390 -13.689 1.00 0.00 H new ATOM 0 HA TYR A 24 7.157 -2.738 -15.881 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.449 -3.988 -16.651 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.296 -4.699 -15.057 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.420 -1.251 -16.148 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.016 -5.050 -14.790 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.189 -0.331 -15.920 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.733 -4.127 -14.550 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.575 -2.319 -14.765 1.00 0.00 H new ATOM 332 N ALA A 25 5.762 -0.951 -13.518 1.00 0.00 N ATOM 333 CA ALA A 25 5.452 0.527 -13.167 1.00 0.00 C ATOM 334 C ALA A 25 4.094 0.655 -12.454 1.00 0.00 C ATOM 335 O ALA A 25 3.235 1.407 -12.869 1.00 0.00 O ATOM 336 CB ALA A 25 5.416 1.401 -14.425 1.00 0.00 C ATOM 0 H ALA A 25 5.709 -1.595 -12.729 1.00 0.00 H new ATOM 0 HA ALA A 25 6.250 0.866 -12.506 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.196 2.432 -14.146 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.384 1.359 -14.925 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.642 1.035 -15.100 1.00 0.00 H new ATOM 342 N TRP A 26 3.893 -0.084 -11.404 1.00 0.00 N ATOM 343 CA TRP A 26 2.597 -0.028 -10.677 1.00 0.00 C ATOM 344 C TRP A 26 2.765 -0.613 -9.315 1.00 0.00 C ATOM 345 O TRP A 26 1.822 -1.071 -8.702 1.00 0.00 O ATOM 346 CB TRP A 26 1.565 -0.853 -11.401 1.00 0.00 C ATOM 347 CG TRP A 26 2.143 -2.182 -11.840 1.00 0.00 C ATOM 348 CD1 TRP A 26 3.282 -2.337 -12.523 1.00 0.00 C ATOM 349 CD2 TRP A 26 1.607 -3.524 -11.660 1.00 0.00 C ATOM 350 NE1 TRP A 26 3.500 -3.662 -12.751 1.00 0.00 N ATOM 351 CE2 TRP A 26 2.482 -4.436 -12.271 1.00 0.00 C ATOM 352 CE3 TRP A 26 0.464 -4.027 -11.044 1.00 0.00 C ATOM 353 CZ2 TRP A 26 2.239 -5.796 -12.281 1.00 0.00 C ATOM 354 CZ3 TRP A 26 0.203 -5.411 -11.043 1.00 0.00 C ATOM 355 CH2 TRP A 26 1.091 -6.295 -11.671 1.00 0.00 C ATOM 0 H TRP A 26 4.577 -0.732 -11.013 1.00 0.00 H new ATOM 0 HA TRP A 26 2.278 1.013 -10.617 1.00 0.00 H new ATOM 0 HB2 TRP A 26 0.708 -1.023 -10.750 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.201 -0.306 -12.271 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.930 -1.535 -12.845 1.00 0.00 H new ATOM 0 HE1 TRP A 26 4.325 -4.032 -13.224 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.228 -3.351 -10.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 2.936 -6.468 -12.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.683 -5.792 -10.557 1.00 0.00 H new ATOM 0 HH2 TRP A 26 0.886 -7.355 -11.682 1.00 0.00 H new ATOM 366 N ALA A 27 3.934 -0.628 -8.834 1.00 0.00 N ATOM 367 CA ALA A 27 4.146 -1.210 -7.522 1.00 0.00 C ATOM 368 C ALA A 27 3.502 -0.304 -6.477 1.00 0.00 C ATOM 369 O ALA A 27 2.833 -0.753 -5.567 1.00 0.00 O ATOM 370 CB ALA A 27 5.644 -1.342 -7.247 1.00 0.00 C ATOM 0 H ALA A 27 4.766 -0.259 -9.294 1.00 0.00 H new ATOM 0 HA ALA A 27 3.697 -2.202 -7.479 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.796 -1.780 -6.260 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.097 -1.984 -8.002 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.109 -0.357 -7.282 1.00 0.00 H new ATOM 376 N MET A 28 3.710 0.975 -6.608 1.00 0.00 N ATOM 377 CA MET A 28 3.138 1.932 -5.650 1.00 0.00 C ATOM 378 C MET A 28 1.612 1.794 -5.609 1.00 0.00 C ATOM 379 O MET A 28 0.977 2.125 -4.627 1.00 0.00 O ATOM 380 CB MET A 28 3.507 3.354 -6.079 1.00 0.00 C ATOM 381 CG MET A 28 2.836 3.673 -7.417 1.00 0.00 C ATOM 382 SD MET A 28 3.858 4.845 -8.342 1.00 0.00 S ATOM 383 CE MET A 28 3.132 4.539 -9.972 1.00 0.00 C ATOM 0 H MET A 28 4.263 1.395 -7.355 1.00 0.00 H new ATOM 0 HA MET A 28 3.539 1.726 -4.657 1.00 0.00 H new ATOM 0 HB2 MET A 28 3.188 4.069 -5.320 1.00 0.00 H new ATOM 0 HB3 MET A 28 4.589 3.448 -6.171 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.700 2.759 -7.994 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.845 4.094 -7.247 1.00 0.00 H new ATOM 0 HE1 MET A 28 3.623 5.170 -10.713 1.00 0.00 H new ATOM 0 HE2 MET A 28 3.268 3.491 -10.240 1.00 0.00 H new ATOM 0 HE3 MET A 28 2.067 4.771 -9.946 1.00 0.00 H new ATOM 393 N VAL A 29 1.018 1.320 -6.669 1.00 0.00 N ATOM 394 CA VAL A 29 -0.466 1.175 -6.691 1.00 0.00 C ATOM 395 C VAL A 29 -0.912 0.213 -5.584 1.00 0.00 C ATOM 396 O VAL A 29 -1.710 0.557 -4.734 1.00 0.00 O ATOM 397 CB VAL A 29 -0.900 0.628 -8.053 1.00 0.00 C ATOM 398 CG1 VAL A 29 -2.415 0.421 -8.066 1.00 0.00 C ATOM 399 CG2 VAL A 29 -0.514 1.627 -9.148 1.00 0.00 C ATOM 0 H VAL A 29 1.495 1.027 -7.521 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.927 2.148 -6.523 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.404 -0.325 -8.235 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.721 0.032 -9.037 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.692 -0.289 -7.287 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.914 1.373 -7.883 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.822 1.240 -10.119 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.011 2.579 -8.963 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.566 1.774 -9.142 1.00 0.00 H new ATOM 409 N VAL A 30 -0.408 -0.990 -5.589 1.00 0.00 N ATOM 410 CA VAL A 30 -0.810 -1.972 -4.540 1.00 0.00 C ATOM 411 C VAL A 30 -0.353 -1.476 -3.165 1.00 0.00 C ATOM 412 O VAL A 30 -0.970 -1.758 -2.154 1.00 0.00 O ATOM 413 CB VAL A 30 -0.159 -3.323 -4.836 1.00 0.00 C ATOM 414 CG1 VAL A 30 -0.774 -3.915 -6.105 1.00 0.00 C ATOM 415 CG2 VAL A 30 1.348 -3.131 -5.041 1.00 0.00 C ATOM 0 H VAL A 30 0.265 -1.336 -6.273 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.895 -2.079 -4.541 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.328 -4.000 -3.998 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.311 -4.879 -6.318 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.846 -4.051 -5.961 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.604 -3.238 -6.942 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.812 -4.094 -5.252 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.518 -2.455 -5.879 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.787 -2.707 -4.138 1.00 0.00 H new ATOM 425 N VAL A 31 0.721 -0.741 -3.117 1.00 0.00 N ATOM 426 CA VAL A 31 1.217 -0.233 -1.811 1.00 0.00 C ATOM 427 C VAL A 31 0.138 0.625 -1.142 1.00 0.00 C ATOM 428 O VAL A 31 -0.359 0.302 -0.075 1.00 0.00 O ATOM 429 CB VAL A 31 2.468 0.610 -2.046 1.00 0.00 C ATOM 430 CG1 VAL A 31 2.967 1.166 -0.712 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.558 -0.263 -2.677 1.00 0.00 C ATOM 0 H VAL A 31 1.277 -0.470 -3.928 1.00 0.00 H new ATOM 0 HA VAL A 31 1.456 -1.074 -1.160 1.00 0.00 H new ATOM 0 HB VAL A 31 2.230 1.436 -2.716 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.860 1.768 -0.880 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.191 1.786 -0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.206 0.341 -0.041 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.452 0.337 -2.846 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.796 -1.089 -2.007 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.202 -0.659 -3.628 1.00 0.00 H new ATOM 441 N ILE A 32 -0.220 1.725 -1.745 1.00 0.00 N ATOM 442 CA ILE A 32 -1.245 2.595 -1.132 1.00 0.00 C ATOM 443 C ILE A 32 -2.533 1.841 -0.938 1.00 0.00 C ATOM 444 O ILE A 32 -3.019 1.762 0.138 1.00 0.00 O ATOM 445 CB ILE A 32 -1.487 3.793 -2.007 1.00 0.00 C ATOM 446 CG1 ILE A 32 -2.672 4.597 -1.464 1.00 0.00 C ATOM 447 CG2 ILE A 32 -1.775 3.356 -3.444 1.00 0.00 C ATOM 448 CD1 ILE A 32 -2.347 5.097 -0.055 1.00 0.00 C ATOM 0 H ILE A 32 0.156 2.053 -2.634 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.882 2.924 -0.158 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.592 4.416 -2.004 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.884 5.441 -2.121 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.568 3.976 -1.443 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.948 4.236 -4.064 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.922 2.800 -3.833 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.661 2.721 -3.461 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.190 5.669 0.332 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.156 4.246 0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.462 5.733 -0.090 1.00 0.00 H new ATOM 460 N VAL A 33 -3.099 1.275 -1.964 1.00 0.00 N ATOM 461 CA VAL A 33 -4.371 0.533 -1.758 1.00 0.00 C ATOM 462 C VAL A 33 -4.218 -0.356 -0.542 1.00 0.00 C ATOM 463 O VAL A 33 -5.177 -0.683 0.124 1.00 0.00 O ATOM 464 CB VAL A 33 -4.696 -0.308 -2.991 1.00 0.00 C ATOM 465 CG1 VAL A 33 -5.907 -1.195 -2.701 1.00 0.00 C ATOM 466 CG2 VAL A 33 -5.014 0.617 -4.169 1.00 0.00 C ATOM 0 H VAL A 33 -2.744 1.292 -2.920 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.189 1.236 -1.601 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.839 -0.934 -3.239 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.138 -1.795 -3.581 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.683 -1.854 -1.862 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.765 -0.570 -2.453 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.246 0.018 -5.050 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.871 1.242 -3.919 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.151 1.250 -4.378 1.00 0.00 H new ATOM 476 N GLY A 34 -3.014 -0.711 -0.207 1.00 0.00 N ATOM 477 CA GLY A 34 -2.825 -1.526 1.010 1.00 0.00 C ATOM 478 C GLY A 34 -3.229 -0.645 2.185 1.00 0.00 C ATOM 479 O GLY A 34 -4.055 -1.004 3.005 1.00 0.00 O ATOM 0 H GLY A 34 -2.164 -0.474 -0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.436 -2.428 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.788 -1.848 1.105 1.00 0.00 H new ATOM 483 N ALA A 35 -2.656 0.527 2.253 1.00 0.00 N ATOM 484 CA ALA A 35 -2.995 1.474 3.348 1.00 0.00 C ATOM 485 C ALA A 35 -4.456 1.966 3.205 1.00 0.00 C ATOM 486 O ALA A 35 -5.217 1.908 4.141 1.00 0.00 O ATOM 487 CB ALA A 35 -2.049 2.675 3.290 1.00 0.00 C ATOM 0 H ALA A 35 -1.961 0.869 1.589 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.888 0.960 4.303 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.295 3.371 4.092 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.020 2.334 3.409 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.156 3.177 2.328 1.00 0.00 H new ATOM 493 N THR A 36 -4.856 2.463 2.044 1.00 0.00 N ATOM 494 CA THR A 36 -6.257 2.953 1.895 1.00 0.00 C ATOM 495 C THR A 36 -7.239 1.882 2.380 1.00 0.00 C ATOM 496 O THR A 36 -8.021 2.107 3.280 1.00 0.00 O ATOM 497 CB THR A 36 -6.533 3.266 0.423 1.00 0.00 C ATOM 498 OG1 THR A 36 -5.389 3.891 -0.148 1.00 0.00 O ATOM 499 CG2 THR A 36 -7.739 4.202 0.316 1.00 0.00 C ATOM 0 H THR A 36 -4.273 2.545 1.211 1.00 0.00 H new ATOM 0 HA THR A 36 -6.386 3.855 2.493 1.00 0.00 H new ATOM 0 HB THR A 36 -6.747 2.342 -0.113 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.634 4.304 -1.003 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.935 4.425 -0.733 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.613 3.721 0.754 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.529 5.129 0.850 1.00 0.00 H new ATOM 507 N ILE A 37 -7.208 0.726 1.781 1.00 0.00 N ATOM 508 CA ILE A 37 -8.150 -0.366 2.197 1.00 0.00 C ATOM 509 C ILE A 37 -7.885 -0.768 3.653 1.00 0.00 C ATOM 510 O ILE A 37 -8.731 -1.343 4.315 1.00 0.00 O ATOM 511 CB ILE A 37 -7.937 -1.578 1.299 1.00 0.00 C ATOM 512 CG1 ILE A 37 -8.414 -1.249 -0.121 1.00 0.00 C ATOM 513 CG2 ILE A 37 -8.733 -2.765 1.847 1.00 0.00 C ATOM 514 CD1 ILE A 37 -8.326 -2.499 -0.997 1.00 0.00 C ATOM 0 H ILE A 37 -6.573 0.483 1.020 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.175 -0.006 2.107 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.878 -1.834 1.275 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.440 -0.883 -0.095 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -7.803 -0.452 -0.545 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.581 -3.633 1.205 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -8.393 -2.996 2.856 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.793 -2.512 1.871 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.666 -2.261 -2.005 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -7.293 -2.845 -1.034 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.956 -3.283 -0.577 1.00 0.00 H new ATOM 526 N GLY A 38 -6.725 -0.464 4.156 1.00 0.00 N ATOM 527 CA GLY A 38 -6.402 -0.819 5.570 1.00 0.00 C ATOM 528 C GLY A 38 -7.217 0.074 6.479 1.00 0.00 C ATOM 529 O GLY A 38 -8.138 -0.364 7.139 1.00 0.00 O ATOM 0 H GLY A 38 -5.981 0.017 3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -6.632 -1.867 5.761 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -5.337 -0.686 5.762 1.00 0.00 H new ATOM 533 N ILE A 39 -6.911 1.336 6.496 1.00 0.00 N ATOM 534 CA ILE A 39 -7.688 2.268 7.329 1.00 0.00 C ATOM 535 C ILE A 39 -9.117 2.298 6.795 1.00 0.00 C ATOM 536 O ILE A 39 -10.010 2.820 7.422 1.00 0.00 O ATOM 537 CB ILE A 39 -7.070 3.669 7.242 1.00 0.00 C ATOM 538 CG1 ILE A 39 -5.806 3.723 8.103 1.00 0.00 C ATOM 539 CG2 ILE A 39 -8.073 4.709 7.749 1.00 0.00 C ATOM 540 CD1 ILE A 39 -4.808 4.706 7.486 1.00 0.00 C ATOM 0 H ILE A 39 -6.151 1.759 5.964 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.682 1.947 8.371 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.817 3.886 6.204 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.057 4.033 9.117 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.359 2.731 8.174 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.630 5.703 7.686 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.974 4.674 7.137 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -8.330 4.492 8.786 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.908 4.744 8.100 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.548 4.377 6.480 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.257 5.698 7.438 1.00 0.00 H new ATOM 552 N LYS A 40 -9.347 1.737 5.632 1.00 0.00 N ATOM 553 CA LYS A 40 -10.729 1.742 5.086 1.00 0.00 C ATOM 554 C LYS A 40 -11.633 0.898 5.993 1.00 0.00 C ATOM 555 O LYS A 40 -12.599 1.384 6.554 1.00 0.00 O ATOM 556 CB LYS A 40 -10.732 1.153 3.676 1.00 0.00 C ATOM 557 CG LYS A 40 -12.155 1.201 3.115 1.00 0.00 C ATOM 558 CD LYS A 40 -12.122 0.968 1.604 1.00 0.00 C ATOM 559 CE LYS A 40 -13.550 0.789 1.086 1.00 0.00 C ATOM 560 NZ LYS A 40 -13.521 0.591 -0.390 1.00 0.00 N ATOM 0 H LYS A 40 -8.644 1.283 5.048 1.00 0.00 H new ATOM 0 HA LYS A 40 -11.099 2.767 5.047 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -10.055 1.715 3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.371 0.125 3.697 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -12.772 0.442 3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -12.610 2.167 3.334 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.646 1.812 1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -11.527 0.084 1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -14.019 -0.068 1.570 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -14.151 1.664 1.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -14.492 0.469 -0.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -13.089 1.422 -0.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.962 -0.256 -0.616 1.00 0.00 H new ATOM 574 N LEU A 41 -11.327 -0.365 6.140 1.00 0.00 N ATOM 575 CA LEU A 41 -12.171 -1.244 7.006 1.00 0.00 C ATOM 576 C LEU A 41 -11.938 -0.906 8.485 1.00 0.00 C ATOM 577 O LEU A 41 -12.843 -0.967 9.294 1.00 0.00 O ATOM 578 CB LEU A 41 -11.797 -2.707 6.757 1.00 0.00 C ATOM 579 CG LEU A 41 -12.901 -3.617 7.299 1.00 0.00 C ATOM 580 CD1 LEU A 41 -13.903 -3.926 6.185 1.00 0.00 C ATOM 581 CD2 LEU A 41 -12.283 -4.922 7.802 1.00 0.00 C ATOM 0 H LEU A 41 -10.531 -0.826 5.699 1.00 0.00 H new ATOM 0 HA LEU A 41 -13.221 -1.082 6.764 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -11.659 -2.881 5.690 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -10.849 -2.939 7.243 1.00 0.00 H new ATOM 0 HG LEU A 41 -13.414 -3.115 8.120 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -14.689 -4.574 6.572 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.344 -2.997 5.824 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -13.391 -4.427 5.364 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.069 -5.571 8.189 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -11.770 -5.422 6.980 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -11.569 -4.704 8.596 1.00 0.00 H new ATOM 593 N PHE A 42 -10.733 -0.560 8.844 1.00 0.00 N ATOM 594 CA PHE A 42 -10.441 -0.229 10.271 1.00 0.00 C ATOM 595 C PHE A 42 -11.296 0.964 10.715 1.00 0.00 C ATOM 596 O PHE A 42 -12.039 0.883 11.670 1.00 0.00 O ATOM 597 CB PHE A 42 -8.957 0.123 10.410 1.00 0.00 C ATOM 598 CG PHE A 42 -8.704 0.742 11.765 1.00 0.00 C ATOM 599 CD1 PHE A 42 -9.408 0.288 12.886 1.00 0.00 C ATOM 600 CD2 PHE A 42 -7.765 1.771 11.897 1.00 0.00 C ATOM 601 CE1 PHE A 42 -9.172 0.863 14.140 1.00 0.00 C ATOM 602 CE2 PHE A 42 -7.529 2.346 13.151 1.00 0.00 C ATOM 603 CZ PHE A 42 -8.232 1.892 14.272 1.00 0.00 C ATOM 0 H PHE A 42 -9.936 -0.491 8.212 1.00 0.00 H new ATOM 0 HA PHE A 42 -10.677 -1.088 10.899 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -8.348 -0.773 10.290 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.663 0.816 9.622 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -10.133 -0.506 12.784 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -7.222 2.121 11.031 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -9.715 0.513 15.006 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -6.804 3.140 13.253 1.00 0.00 H new ATOM 0 HZ PHE A 42 -8.049 2.336 15.240 1.00 0.00 H new ATOM 613 N LYS A 43 -11.188 2.068 10.035 1.00 0.00 N ATOM 614 CA LYS A 43 -11.989 3.269 10.422 1.00 0.00 C ATOM 615 C LYS A 43 -13.486 2.978 10.247 1.00 0.00 C ATOM 616 O LYS A 43 -14.318 3.561 10.912 1.00 0.00 O ATOM 617 CB LYS A 43 -11.595 4.453 9.535 1.00 0.00 C ATOM 618 CG LYS A 43 -10.965 5.549 10.396 1.00 0.00 C ATOM 619 CD LYS A 43 -10.453 6.675 9.495 1.00 0.00 C ATOM 620 CE LYS A 43 -11.522 7.762 9.378 1.00 0.00 C ATOM 621 NZ LYS A 43 -11.303 8.540 8.125 1.00 0.00 N ATOM 0 H LYS A 43 -10.580 2.195 9.226 1.00 0.00 H new ATOM 0 HA LYS A 43 -11.790 3.510 11.466 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -10.891 4.128 8.769 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.472 4.841 9.018 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.699 5.939 11.102 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.144 5.138 10.984 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.535 7.095 9.907 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -10.209 6.283 8.508 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -12.515 7.312 9.371 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -11.479 8.424 10.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -12.030 9.280 8.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.361 8.981 8.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -11.365 7.903 7.305 1.00 0.00 H new ATOM 635 N LYS A 44 -13.837 2.087 9.359 1.00 0.00 N ATOM 636 CA LYS A 44 -15.282 1.774 9.153 1.00 0.00 C ATOM 637 C LYS A 44 -15.808 0.973 10.348 1.00 0.00 C ATOM 638 O LYS A 44 -16.999 0.846 10.546 1.00 0.00 O ATOM 639 CB LYS A 44 -15.453 0.952 7.871 1.00 0.00 C ATOM 640 CG LYS A 44 -16.849 1.195 7.293 1.00 0.00 C ATOM 641 CD LYS A 44 -17.235 0.028 6.380 1.00 0.00 C ATOM 642 CE LYS A 44 -18.739 0.070 6.106 1.00 0.00 C ATOM 643 NZ LYS A 44 -18.998 0.887 4.887 1.00 0.00 N ATOM 0 H LYS A 44 -13.189 1.564 8.769 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.844 2.704 9.064 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -14.692 1.232 7.142 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.315 -0.108 8.085 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -17.575 1.295 8.099 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -16.864 2.130 6.732 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -16.682 0.088 5.443 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.966 -0.919 6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -19.123 -0.941 5.968 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.264 0.496 6.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -20.021 0.916 4.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -18.645 1.854 5.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -18.509 0.462 4.074 1.00 0.00 H new ATOM 657 N PHE A 45 -14.928 0.432 11.143 1.00 0.00 N ATOM 658 CA PHE A 45 -15.376 -0.363 12.326 1.00 0.00 C ATOM 659 C PHE A 45 -16.294 0.493 13.207 1.00 0.00 C ATOM 660 O PHE A 45 -17.184 -0.011 13.858 1.00 0.00 O ATOM 661 CB PHE A 45 -14.156 -0.803 13.140 1.00 0.00 C ATOM 662 CG PHE A 45 -14.206 -2.297 13.357 1.00 0.00 C ATOM 663 CD1 PHE A 45 -13.721 -3.164 12.370 1.00 0.00 C ATOM 664 CD2 PHE A 45 -14.735 -2.816 14.546 1.00 0.00 C ATOM 665 CE1 PHE A 45 -13.765 -4.548 12.570 1.00 0.00 C ATOM 666 CE2 PHE A 45 -14.779 -4.201 14.747 1.00 0.00 C ATOM 667 CZ PHE A 45 -14.295 -5.067 13.759 1.00 0.00 C ATOM 0 H PHE A 45 -13.917 0.504 11.027 1.00 0.00 H new ATOM 0 HA PHE A 45 -15.921 -1.242 11.982 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -13.239 -0.532 12.616 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -14.140 -0.286 14.099 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -13.313 -2.764 11.454 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -15.109 -2.148 15.308 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -13.391 -5.216 11.808 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -15.186 -4.601 15.664 1.00 0.00 H new ATOM 0 HZ PHE A 45 -14.330 -6.135 13.913 1.00 0.00 H new ATOM 677 N THR A 46 -16.087 1.786 13.221 1.00 0.00 N ATOM 678 CA THR A 46 -16.938 2.677 14.040 1.00 0.00 C ATOM 679 C THR A 46 -16.273 4.048 14.153 1.00 0.00 C ATOM 680 O THR A 46 -16.118 4.587 15.231 1.00 0.00 O ATOM 681 CB THR A 46 -17.129 2.091 15.446 1.00 0.00 C ATOM 682 OG1 THR A 46 -17.716 3.075 16.288 1.00 0.00 O ATOM 683 CG2 THR A 46 -15.773 1.674 16.018 1.00 0.00 C ATOM 0 H THR A 46 -15.355 2.259 12.691 1.00 0.00 H new ATOM 0 HA THR A 46 -17.912 2.772 13.560 1.00 0.00 H new ATOM 0 HB THR A 46 -17.780 1.219 15.391 1.00 0.00 H new ATOM 0 HG1 THR A 46 -17.078 3.805 16.432 1.00 0.00 H new ATOM 0 HG21 THR A 46 -15.911 1.258 17.016 1.00 0.00 H new ATOM 0 HG22 THR A 46 -15.321 0.922 15.371 1.00 0.00 H new ATOM 0 HG23 THR A 46 -15.119 2.544 16.075 1.00 0.00 H new ATOM 691 N SER A 47 -15.880 4.618 13.051 1.00 0.00 N ATOM 692 CA SER A 47 -15.227 5.955 13.096 1.00 0.00 C ATOM 693 C SER A 47 -15.743 6.809 11.937 1.00 0.00 C ATOM 694 O SER A 47 -15.074 6.988 10.939 1.00 0.00 O ATOM 695 CB SER A 47 -13.714 5.786 12.974 1.00 0.00 C ATOM 696 OG SER A 47 -13.067 6.702 13.850 1.00 0.00 O ATOM 0 H SER A 47 -15.982 4.216 12.119 1.00 0.00 H new ATOM 0 HA SER A 47 -15.461 6.445 14.041 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.429 4.764 13.223 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.398 5.963 11.946 1.00 0.00 H new ATOM 0 HG SER A 47 -12.096 6.595 13.776 1.00 0.00 H new ATOM 702 N LYS A 48 -16.932 7.333 12.059 1.00 0.00 N ATOM 703 CA LYS A 48 -17.492 8.168 10.969 1.00 0.00 C ATOM 704 C LYS A 48 -17.770 7.284 9.756 1.00 0.00 C ATOM 705 O LYS A 48 -17.951 7.760 8.653 1.00 0.00 O ATOM 706 CB LYS A 48 -16.486 9.250 10.595 1.00 0.00 C ATOM 707 CG LYS A 48 -16.998 10.609 11.072 1.00 0.00 C ATOM 708 CD LYS A 48 -18.059 11.125 10.100 1.00 0.00 C ATOM 709 CE LYS A 48 -18.202 12.638 10.259 1.00 0.00 C ATOM 710 NZ LYS A 48 -19.024 12.935 11.466 1.00 0.00 N ATOM 0 H LYS A 48 -17.538 7.216 12.871 1.00 0.00 H new ATOM 0 HA LYS A 48 -18.419 8.636 11.299 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -15.519 9.034 11.048 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -16.336 9.264 9.515 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -17.420 10.519 12.073 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -16.173 11.318 11.136 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -17.778 10.881 9.075 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -19.014 10.636 10.294 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -17.219 13.099 10.353 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -18.671 13.065 9.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -19.122 13.965 11.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -19.966 12.507 11.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -18.559 12.541 12.308 1.00 0.00 H new ATOM 724 N ALA A 49 -17.804 5.997 9.955 1.00 0.00 N ATOM 725 CA ALA A 49 -18.069 5.072 8.818 1.00 0.00 C ATOM 726 C ALA A 49 -17.209 5.481 7.620 1.00 0.00 C ATOM 727 O ALA A 49 -17.637 6.228 6.763 1.00 0.00 O ATOM 728 CB ALA A 49 -19.549 5.144 8.436 1.00 0.00 C ATOM 0 H ALA A 49 -17.660 5.544 10.858 1.00 0.00 H new ATOM 0 HA ALA A 49 -17.821 4.052 9.111 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.743 4.467 7.604 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -20.160 4.853 9.291 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -19.799 6.163 8.141 1.00 0.00 H new ATOM 734 N SER A 50 -15.999 4.996 7.554 1.00 0.00 N ATOM 735 CA SER A 50 -15.113 5.356 6.412 1.00 0.00 C ATOM 736 C SER A 50 -15.419 4.445 5.221 1.00 0.00 C ATOM 737 O SER A 50 -16.557 4.442 4.780 1.00 0.00 O ATOM 738 CB SER A 50 -13.652 5.179 6.826 1.00 0.00 C ATOM 739 OG SER A 50 -13.192 6.375 7.444 1.00 0.00 O ATOM 740 OXT SER A 50 -14.511 3.766 4.770 1.00 0.00 O ATOM 0 H SER A 50 -15.586 4.366 8.242 1.00 0.00 H new ATOM 0 HA SER A 50 -15.288 6.394 6.130 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.556 4.340 7.515 1.00 0.00 H new ATOM 0 HB3 SER A 50 -13.040 4.948 5.954 1.00 0.00 H new ATOM 0 HG SER A 50 -13.113 7.082 6.770 1.00 0.00 H new TER 746 SER A 50