USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 247 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 11 SER OG : rot -48:sc= 1.2 USER MOD Set 1.2: A 12 SER OG : rot 180:sc= -1.37 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 99:sc= 0.00484 USER MOD Single : A 28 SER OG : rot 72:sc= 1.22 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0.0017) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.999 -0.279 0.724 1.00 42.13 N ATOM 2 CA GLY A 1 1.683 -0.288 -0.556 1.00 62.02 C ATOM 3 C GLY A 1 1.354 -1.516 -1.381 1.00 34.30 C ATOM 4 O GLY A 1 2.222 -2.349 -1.643 1.00 2.23 O ATOM 0 H1 GLY A 1 1.257 0.580 1.250 1.00 42.13 H new ATOM 0 H2 GLY A 1 -0.029 -0.294 0.568 1.00 42.13 H new ATOM 0 H3 GLY A 1 1.278 -1.117 1.273 1.00 42.13 H new ATOM 0 HA2 GLY A 1 1.410 0.606 -1.116 1.00 62.02 H new ATOM 0 HA3 GLY A 1 2.759 -0.244 -0.390 1.00 62.02 H new ATOM 8 N PHE A 2 0.095 -1.632 -1.791 1.00 13.43 N ATOM 9 CA PHE A 2 -0.349 -2.769 -2.588 1.00 65.04 C ATOM 10 C PHE A 2 0.346 -2.784 -3.947 1.00 25.42 C ATOM 11 O PHE A 2 0.311 -3.785 -4.663 1.00 44.14 O ATOM 12 CB PHE A 2 -1.866 -2.724 -2.780 1.00 21.52 C ATOM 13 CG PHE A 2 -2.471 -4.065 -3.085 1.00 13.23 C ATOM 14 CD1 PHE A 2 -2.900 -4.895 -2.062 1.00 15.24 C ATOM 15 CD2 PHE A 2 -2.612 -4.495 -4.394 1.00 43.44 C ATOM 16 CE1 PHE A 2 -3.457 -6.129 -2.340 1.00 11.14 C ATOM 17 CE2 PHE A 2 -3.168 -5.728 -4.679 1.00 0.44 C ATOM 18 CZ PHE A 2 -3.592 -6.545 -3.650 1.00 31.34 C ATOM 0 H PHE A 2 -0.636 -0.952 -1.584 1.00 13.43 H new ATOM 0 HA PHE A 2 -0.085 -3.681 -2.053 1.00 65.04 H new ATOM 0 HB2 PHE A 2 -2.327 -2.323 -1.877 1.00 21.52 H new ATOM 0 HB3 PHE A 2 -2.101 -2.035 -3.591 1.00 21.52 H new ATOM 0 HD1 PHE A 2 -2.798 -4.574 -1.036 1.00 15.24 H new ATOM 0 HD2 PHE A 2 -2.283 -3.859 -5.202 1.00 43.44 H new ATOM 0 HE1 PHE A 2 -3.786 -6.767 -1.534 1.00 11.14 H new ATOM 0 HE2 PHE A 2 -3.271 -6.052 -5.704 1.00 0.44 H new ATOM 0 HZ PHE A 2 -4.029 -7.508 -3.869 1.00 31.34 H new ATOM 28 N PHE A 3 0.977 -1.668 -4.295 1.00 2.44 N ATOM 29 CA PHE A 3 1.679 -1.551 -5.567 1.00 44.13 C ATOM 30 C PHE A 3 3.191 -1.583 -5.360 1.00 33.14 C ATOM 31 O PHE A 3 3.955 -1.760 -6.308 1.00 33.41 O ATOM 32 CB PHE A 3 1.278 -0.257 -6.278 1.00 45.24 C ATOM 33 CG PHE A 3 1.671 -0.223 -7.728 1.00 0.22 C ATOM 34 CD1 PHE A 3 1.056 -1.058 -8.646 1.00 34.53 C ATOM 35 CD2 PHE A 3 2.656 0.645 -8.172 1.00 70.42 C ATOM 36 CE1 PHE A 3 1.414 -1.030 -9.980 1.00 42.53 C ATOM 37 CE2 PHE A 3 3.018 0.678 -9.506 1.00 4.35 C ATOM 38 CZ PHE A 3 2.398 -0.161 -10.410 1.00 53.44 C ATOM 0 H PHE A 3 1.017 -0.831 -3.713 1.00 2.44 H new ATOM 0 HA PHE A 3 1.397 -2.401 -6.188 1.00 44.13 H new ATOM 0 HB2 PHE A 3 0.199 -0.128 -6.199 1.00 45.24 H new ATOM 0 HB3 PHE A 3 1.738 0.588 -5.765 1.00 45.24 H new ATOM 0 HD1 PHE A 3 0.287 -1.740 -8.315 1.00 34.53 H new ATOM 0 HD2 PHE A 3 3.146 1.302 -7.469 1.00 70.42 H new ATOM 0 HE1 PHE A 3 0.926 -1.686 -10.685 1.00 42.53 H new ATOM 0 HE2 PHE A 3 3.786 1.360 -9.841 1.00 4.35 H new ATOM 0 HZ PHE A 3 2.682 -0.138 -11.452 1.00 53.44 H new ATOM 48 N ALA A 4 3.614 -1.410 -4.112 1.00 3.31 N ATOM 49 CA ALA A 4 5.033 -1.420 -3.778 1.00 62.24 C ATOM 50 C ALA A 4 5.355 -2.531 -2.785 1.00 65.51 C ATOM 51 O ALA A 4 6.407 -2.519 -2.143 1.00 53.12 O ATOM 52 CB ALA A 4 5.453 -0.070 -3.217 1.00 45.13 C ATOM 0 H ALA A 4 2.994 -1.261 -3.316 1.00 3.31 H new ATOM 0 HA ALA A 4 5.595 -1.611 -4.692 1.00 62.24 H new ATOM 0 HB1 ALA A 4 6.515 -0.092 -2.972 1.00 45.13 H new ATOM 0 HB2 ALA A 4 5.268 0.706 -3.960 1.00 45.13 H new ATOM 0 HB3 ALA A 4 4.877 0.145 -2.317 1.00 45.13 H new ATOM 58 N LEU A 5 4.445 -3.491 -2.662 1.00 61.03 N ATOM 59 CA LEU A 5 4.632 -4.610 -1.746 1.00 23.52 C ATOM 60 C LEU A 5 5.578 -5.649 -2.340 1.00 42.25 C ATOM 61 O LEU A 5 6.090 -6.515 -1.630 1.00 45.34 O ATOM 62 CB LEU A 5 3.286 -5.258 -1.419 1.00 74.42 C ATOM 63 CG LEU A 5 3.315 -6.383 -0.383 1.00 44.23 C ATOM 64 CD1 LEU A 5 3.665 -7.707 -1.043 1.00 65.43 C ATOM 65 CD2 LEU A 5 4.305 -6.060 0.726 1.00 3.53 C ATOM 0 H LEU A 5 3.570 -3.517 -3.186 1.00 61.03 H new ATOM 0 HA LEU A 5 5.076 -4.225 -0.828 1.00 23.52 H new ATOM 0 HB2 LEU A 5 2.609 -4.481 -1.063 1.00 74.42 H new ATOM 0 HB3 LEU A 5 2.862 -5.653 -2.342 1.00 74.42 H new ATOM 0 HG LEU A 5 2.322 -6.472 0.058 1.00 44.23 H new ATOM 0 HD11 LEU A 5 3.681 -8.496 -0.291 1.00 65.43 H new ATOM 0 HD12 LEU A 5 2.919 -7.944 -1.801 1.00 65.43 H new ATOM 0 HD13 LEU A 5 4.647 -7.632 -1.511 1.00 65.43 H new ATOM 0 HD21 LEU A 5 4.313 -6.871 1.454 1.00 3.53 H new ATOM 0 HD22 LEU A 5 5.302 -5.944 0.301 1.00 3.53 H new ATOM 0 HD23 LEU A 5 4.010 -5.133 1.218 1.00 3.53 H new ATOM 77 N ILE A 6 5.807 -5.554 -3.646 1.00 34.50 N ATOM 78 CA ILE A 6 6.694 -6.484 -4.335 1.00 13.42 C ATOM 79 C ILE A 6 8.134 -6.321 -3.862 1.00 63.21 C ATOM 80 O ILE A 6 8.788 -7.277 -3.445 1.00 25.11 O ATOM 81 CB ILE A 6 6.641 -6.286 -5.861 1.00 53.42 C ATOM 82 CG1 ILE A 6 5.522 -7.134 -6.469 1.00 61.30 C ATOM 83 CG2 ILE A 6 7.981 -6.639 -6.488 1.00 2.00 C ATOM 84 CD1 ILE A 6 4.256 -7.148 -5.641 1.00 50.54 C ATOM 0 H ILE A 6 5.391 -4.843 -4.248 1.00 34.50 H new ATOM 0 HA ILE A 6 6.347 -7.489 -4.095 1.00 13.42 H new ATOM 0 HB ILE A 6 6.430 -5.237 -6.069 1.00 53.42 H new ATOM 0 HG12 ILE A 6 5.291 -6.756 -7.465 1.00 61.30 H new ATOM 0 HG13 ILE A 6 5.878 -8.157 -6.591 1.00 61.30 H new ATOM 0 HG21 ILE A 6 7.927 -6.494 -7.567 1.00 2.00 H new ATOM 0 HG22 ILE A 6 8.757 -5.996 -6.074 1.00 2.00 H new ATOM 0 HG23 ILE A 6 8.220 -7.681 -6.273 1.00 2.00 H new ATOM 0 HD11 ILE A 6 3.507 -7.768 -6.133 1.00 50.54 H new ATOM 0 HD12 ILE A 6 4.472 -7.554 -4.653 1.00 50.54 H new ATOM 0 HD13 ILE A 6 3.876 -6.131 -5.540 1.00 50.54 H new ATOM 96 N PRO A 7 8.642 -5.081 -3.926 1.00 72.21 N ATOM 97 CA PRO A 7 10.010 -4.763 -3.506 1.00 71.25 C ATOM 98 C PRO A 7 10.191 -4.865 -1.996 1.00 3.11 C ATOM 99 O PRO A 7 11.298 -5.093 -1.507 1.00 10.12 O ATOM 100 CB PRO A 7 10.196 -3.317 -3.971 1.00 42.42 C ATOM 101 CG PRO A 7 8.818 -2.754 -4.021 1.00 34.15 C ATOM 102 CD PRO A 7 7.919 -3.894 -4.413 1.00 31.23 C ATOM 0 HA PRO A 7 10.738 -5.457 -3.926 1.00 71.25 H new ATOM 0 HB2 PRO A 7 10.827 -2.757 -3.281 1.00 42.42 H new ATOM 0 HB3 PRO A 7 10.677 -3.274 -4.948 1.00 42.42 H new ATOM 0 HG2 PRO A 7 8.529 -2.344 -3.053 1.00 34.15 H new ATOM 0 HG3 PRO A 7 8.755 -1.941 -4.744 1.00 34.15 H new ATOM 0 HD2 PRO A 7 6.935 -3.806 -3.953 1.00 31.23 H new ATOM 0 HD3 PRO A 7 7.765 -3.932 -5.491 1.00 31.23 H new ATOM 110 N LYS A 8 9.098 -4.695 -1.261 1.00 12.05 N ATOM 111 CA LYS A 8 9.135 -4.769 0.195 1.00 31.32 C ATOM 112 C LYS A 8 9.021 -6.215 0.669 1.00 2.32 C ATOM 113 O LYS A 8 9.416 -6.543 1.788 1.00 23.42 O ATOM 114 CB LYS A 8 8.004 -3.933 0.798 1.00 33.21 C ATOM 115 CG LYS A 8 7.410 -4.534 2.060 1.00 12.35 C ATOM 116 CD LYS A 8 6.405 -3.594 2.706 1.00 60.03 C ATOM 117 CE LYS A 8 7.091 -2.393 3.338 1.00 24.24 C ATOM 118 NZ LYS A 8 7.170 -2.517 4.820 1.00 3.44 N ATOM 0 H LYS A 8 8.174 -4.505 -1.650 1.00 12.05 H new ATOM 0 HA LYS A 8 10.092 -4.369 0.530 1.00 31.32 H new ATOM 0 HB2 LYS A 8 8.381 -2.935 1.023 1.00 33.21 H new ATOM 0 HB3 LYS A 8 7.215 -3.815 0.055 1.00 33.21 H new ATOM 0 HG2 LYS A 8 6.923 -5.479 1.820 1.00 12.35 H new ATOM 0 HG3 LYS A 8 8.208 -4.757 2.768 1.00 12.35 H new ATOM 0 HD2 LYS A 8 5.690 -3.253 1.957 1.00 60.03 H new ATOM 0 HD3 LYS A 8 5.838 -4.132 3.466 1.00 60.03 H new ATOM 0 HE2 LYS A 8 8.096 -2.291 2.928 1.00 24.24 H new ATOM 0 HE3 LYS A 8 6.547 -1.485 3.078 1.00 24.24 H new ATOM 0 HZ1 LYS A 8 7.644 -1.679 5.214 1.00 3.44 H new ATOM 0 HZ2 LYS A 8 6.210 -2.589 5.214 1.00 3.44 H new ATOM 0 HZ3 LYS A 8 7.711 -3.370 5.069 1.00 3.44 H new ATOM 132 N ILE A 9 8.481 -7.073 -0.189 1.00 33.21 N ATOM 133 CA ILE A 9 8.318 -8.483 0.142 1.00 22.32 C ATOM 134 C ILE A 9 9.666 -9.144 0.411 1.00 41.22 C ATOM 135 O ILE A 9 9.782 -10.011 1.278 1.00 41.43 O ATOM 136 CB ILE A 9 7.601 -9.247 -0.986 1.00 75.50 C ATOM 137 CG1 ILE A 9 6.578 -10.223 -0.400 1.00 71.44 C ATOM 138 CG2 ILE A 9 8.611 -9.986 -1.851 1.00 74.12 C ATOM 139 CD1 ILE A 9 7.205 -11.372 0.358 1.00 34.23 C ATOM 0 H ILE A 9 8.149 -6.817 -1.119 1.00 33.21 H new ATOM 0 HA ILE A 9 7.708 -8.527 1.044 1.00 22.32 H new ATOM 0 HB ILE A 9 7.073 -8.528 -1.613 1.00 75.50 H new ATOM 0 HG12 ILE A 9 5.910 -9.679 0.268 1.00 71.44 H new ATOM 0 HG13 ILE A 9 5.965 -10.623 -1.208 1.00 71.44 H new ATOM 0 HG21 ILE A 9 8.088 -10.521 -2.644 1.00 74.12 H new ATOM 0 HG22 ILE A 9 9.305 -9.270 -2.292 1.00 74.12 H new ATOM 0 HG23 ILE A 9 9.165 -10.697 -1.237 1.00 74.12 H new ATOM 0 HD11 ILE A 9 6.421 -12.023 0.745 1.00 34.23 H new ATOM 0 HD12 ILE A 9 7.851 -11.940 -0.311 1.00 34.23 H new ATOM 0 HD13 ILE A 9 7.795 -10.982 1.187 1.00 34.23 H new ATOM 151 N ILE A 10 10.682 -8.727 -0.337 1.00 23.11 N ATOM 152 CA ILE A 10 12.023 -9.276 -0.177 1.00 61.33 C ATOM 153 C ILE A 10 12.863 -8.413 0.758 1.00 41.34 C ATOM 154 O ILE A 10 13.862 -8.871 1.312 1.00 44.52 O ATOM 155 CB ILE A 10 12.746 -9.400 -1.532 1.00 12.33 C ATOM 156 CG1 ILE A 10 11.941 -10.285 -2.485 1.00 53.12 C ATOM 157 CG2 ILE A 10 14.147 -9.960 -1.335 1.00 75.24 C ATOM 158 CD1 ILE A 10 11.570 -11.628 -1.895 1.00 41.44 C ATOM 0 H ILE A 10 10.602 -8.011 -1.059 1.00 23.11 H new ATOM 0 HA ILE A 10 11.907 -10.270 0.256 1.00 61.33 H new ATOM 0 HB ILE A 10 12.832 -8.407 -1.974 1.00 12.33 H new ATOM 0 HG12 ILE A 10 11.030 -9.760 -2.773 1.00 53.12 H new ATOM 0 HG13 ILE A 10 12.519 -10.444 -3.395 1.00 53.12 H new ATOM 0 HG21 ILE A 10 14.645 -10.042 -2.301 1.00 75.24 H new ATOM 0 HG22 ILE A 10 14.717 -9.294 -0.688 1.00 75.24 H new ATOM 0 HG23 ILE A 10 14.083 -10.946 -0.875 1.00 75.24 H new ATOM 0 HD11 ILE A 10 11.001 -12.202 -2.626 1.00 41.44 H new ATOM 0 HD12 ILE A 10 12.477 -12.173 -1.632 1.00 41.44 H new ATOM 0 HD13 ILE A 10 10.965 -11.478 -1.001 1.00 41.44 H new ATOM 170 N SER A 11 12.450 -7.161 0.930 1.00 74.34 N ATOM 171 CA SER A 11 13.165 -6.232 1.796 1.00 30.14 C ATOM 172 C SER A 11 13.429 -6.858 3.163 1.00 42.54 C ATOM 173 O SER A 11 14.495 -6.668 3.749 1.00 60.14 O ATOM 174 CB SER A 11 12.366 -4.938 1.961 1.00 4.43 C ATOM 175 OG SER A 11 11.284 -5.117 2.858 1.00 2.25 O ATOM 0 H SER A 11 11.623 -6.767 0.481 1.00 74.34 H new ATOM 0 HA SER A 11 14.123 -6.002 1.329 1.00 30.14 H new ATOM 0 HB2 SER A 11 13.020 -4.148 2.329 1.00 4.43 H new ATOM 0 HB3 SER A 11 11.989 -4.614 0.991 1.00 4.43 H new ATOM 0 HG SER A 11 10.790 -5.928 2.617 1.00 2.25 H new ATOM 181 N SER A 12 12.450 -7.604 3.664 1.00 4.11 N ATOM 182 CA SER A 12 12.574 -8.255 4.963 1.00 2.10 C ATOM 183 C SER A 12 13.206 -9.636 4.820 1.00 32.34 C ATOM 184 O SER A 12 14.338 -9.876 5.240 1.00 45.54 O ATOM 185 CB SER A 12 11.202 -8.375 5.630 1.00 64.23 C ATOM 186 OG SER A 12 10.165 -8.032 4.727 1.00 1.24 O ATOM 0 H SER A 12 11.562 -7.773 3.190 1.00 4.11 H new ATOM 0 HA SER A 12 13.222 -7.642 5.589 1.00 2.10 H new ATOM 0 HB2 SER A 12 11.055 -9.394 5.987 1.00 64.23 H new ATOM 0 HB3 SER A 12 11.160 -7.723 6.502 1.00 64.23 H new ATOM 0 HG SER A 12 9.298 -8.118 5.176 1.00 1.24 H new ATOM 192 N PRO A 13 12.456 -10.569 4.214 1.00 4.10 N ATOM 193 CA PRO A 13 12.921 -11.943 4.001 1.00 45.41 C ATOM 194 C PRO A 13 14.036 -12.023 2.963 1.00 13.00 C ATOM 195 O PRO A 13 14.544 -11.000 2.503 1.00 42.15 O ATOM 196 CB PRO A 13 11.670 -12.667 3.499 1.00 51.01 C ATOM 197 CG PRO A 13 10.833 -11.597 2.886 1.00 24.41 C ATOM 198 CD PRO A 13 11.097 -10.354 3.689 1.00 4.13 C ATOM 0 HA PRO A 13 13.345 -12.375 4.907 1.00 45.41 H new ATOM 0 HB2 PRO A 13 11.924 -13.437 2.771 1.00 51.01 H new ATOM 0 HB3 PRO A 13 11.144 -13.162 4.316 1.00 51.01 H new ATOM 0 HG2 PRO A 13 11.096 -11.448 1.839 1.00 24.41 H new ATOM 0 HG3 PRO A 13 9.776 -11.863 2.915 1.00 24.41 H new ATOM 0 HD2 PRO A 13 11.042 -9.457 3.071 1.00 4.13 H new ATOM 0 HD3 PRO A 13 10.370 -10.233 4.492 1.00 4.13 H new ATOM 206 N LEU A 14 14.411 -13.244 2.598 1.00 10.11 N ATOM 207 CA LEU A 14 15.466 -13.458 1.613 1.00 14.21 C ATOM 208 C LEU A 14 15.057 -14.523 0.600 1.00 0.24 C ATOM 209 O LEU A 14 15.895 -15.274 0.101 1.00 2.22 O ATOM 210 CB LEU A 14 16.764 -13.871 2.309 1.00 50.44 C ATOM 211 CG LEU A 14 16.678 -15.096 3.219 1.00 73.45 C ATOM 212 CD1 LEU A 14 16.662 -16.374 2.393 1.00 2.32 C ATOM 213 CD2 LEU A 14 17.836 -15.111 4.205 1.00 0.12 C ATOM 0 H LEU A 14 14.000 -14.101 2.969 1.00 10.11 H new ATOM 0 HA LEU A 14 15.629 -12.521 1.081 1.00 14.21 H new ATOM 0 HB2 LEU A 14 17.517 -14.063 1.545 1.00 50.44 H new ATOM 0 HB3 LEU A 14 17.119 -13.028 2.901 1.00 50.44 H new ATOM 0 HG LEU A 14 15.747 -15.040 3.784 1.00 73.45 H new ATOM 0 HD11 LEU A 14 16.601 -17.236 3.057 1.00 2.32 H new ATOM 0 HD12 LEU A 14 15.799 -16.366 1.728 1.00 2.32 H new ATOM 0 HD13 LEU A 14 17.575 -16.436 1.801 1.00 2.32 H new ATOM 0 HD21 LEU A 14 17.758 -15.990 4.844 1.00 0.12 H new ATOM 0 HD22 LEU A 14 18.779 -15.142 3.659 1.00 0.12 H new ATOM 0 HD23 LEU A 14 17.802 -14.211 4.819 1.00 0.12 H new ATOM 225 N PHE A 15 13.764 -14.581 0.300 1.00 51.12 N ATOM 226 CA PHE A 15 13.244 -15.553 -0.655 1.00 12.03 C ATOM 227 C PHE A 15 13.284 -14.996 -2.075 1.00 22.13 C ATOM 228 O PHE A 15 12.709 -15.573 -2.997 1.00 75.43 O ATOM 229 CB PHE A 15 11.810 -15.943 -0.288 1.00 42.42 C ATOM 230 CG PHE A 15 10.797 -15.542 -1.322 1.00 62.03 C ATOM 231 CD1 PHE A 15 10.233 -14.277 -1.305 1.00 10.43 C ATOM 232 CD2 PHE A 15 10.410 -16.431 -2.312 1.00 54.52 C ATOM 233 CE1 PHE A 15 9.300 -13.906 -2.255 1.00 1.14 C ATOM 234 CE2 PHE A 15 9.477 -16.065 -3.265 1.00 63.31 C ATOM 235 CZ PHE A 15 8.923 -14.801 -3.237 1.00 13.23 C ATOM 0 H PHE A 15 13.057 -13.967 0.704 1.00 51.12 H new ATOM 0 HA PHE A 15 13.877 -16.440 -0.614 1.00 12.03 H new ATOM 0 HB2 PHE A 15 11.761 -17.022 -0.142 1.00 42.42 H new ATOM 0 HB3 PHE A 15 11.548 -15.481 0.664 1.00 42.42 H new ATOM 0 HD1 PHE A 15 10.526 -13.572 -0.541 1.00 10.43 H new ATOM 0 HD2 PHE A 15 10.842 -17.421 -2.340 1.00 54.52 H new ATOM 0 HE1 PHE A 15 8.866 -12.917 -2.229 1.00 1.14 H new ATOM 0 HE2 PHE A 15 9.182 -16.768 -4.030 1.00 63.31 H new ATOM 0 HZ PHE A 15 8.196 -14.512 -3.982 1.00 13.23 H new ATOM 245 N LYS A 16 13.968 -13.869 -2.243 1.00 23.53 N ATOM 246 CA LYS A 16 14.086 -13.233 -3.549 1.00 50.31 C ATOM 247 C LYS A 16 14.403 -14.262 -4.629 1.00 42.13 C ATOM 248 O LYS A 16 14.024 -14.097 -5.789 1.00 63.15 O ATOM 249 CB LYS A 16 15.174 -12.157 -3.519 1.00 24.30 C ATOM 250 CG LYS A 16 16.168 -12.329 -2.383 1.00 62.43 C ATOM 251 CD LYS A 16 16.889 -13.664 -2.471 1.00 22.13 C ATOM 252 CE LYS A 16 18.282 -13.586 -1.865 1.00 2.10 C ATOM 253 NZ LYS A 16 18.810 -14.933 -1.512 1.00 11.12 N ATOM 0 H LYS A 16 14.449 -13.377 -1.490 1.00 23.53 H new ATOM 0 HA LYS A 16 13.130 -12.767 -3.786 1.00 50.31 H new ATOM 0 HB2 LYS A 16 15.712 -12.170 -4.467 1.00 24.30 H new ATOM 0 HB3 LYS A 16 14.703 -11.178 -3.433 1.00 24.30 H new ATOM 0 HG2 LYS A 16 16.896 -11.519 -2.410 1.00 62.43 H new ATOM 0 HG3 LYS A 16 15.647 -12.258 -1.428 1.00 62.43 H new ATOM 0 HD2 LYS A 16 16.308 -14.427 -1.953 1.00 22.13 H new ATOM 0 HD3 LYS A 16 16.962 -13.972 -3.514 1.00 22.13 H new ATOM 0 HE2 LYS A 16 18.959 -13.104 -2.571 1.00 2.10 H new ATOM 0 HE3 LYS A 16 18.255 -12.961 -0.972 1.00 2.10 H new ATOM 0 HZ1 LYS A 16 19.761 -14.837 -1.102 1.00 11.12 H new ATOM 0 HZ2 LYS A 16 18.178 -15.383 -0.819 1.00 11.12 H new ATOM 0 HZ3 LYS A 16 18.860 -15.522 -2.368 1.00 11.12 H new ATOM 267 N THR A 17 15.100 -15.326 -4.241 1.00 12.41 N ATOM 268 CA THR A 17 15.467 -16.382 -5.176 1.00 4.53 C ATOM 269 C THR A 17 14.232 -17.002 -5.818 1.00 51.43 C ATOM 270 O THR A 17 14.200 -17.237 -7.027 1.00 21.21 O ATOM 271 CB THR A 17 16.281 -17.489 -4.480 1.00 61.23 C ATOM 272 OG1 THR A 17 16.939 -18.302 -5.459 1.00 13.30 O ATOM 273 CG2 THR A 17 15.382 -18.358 -3.614 1.00 21.04 C ATOM 0 H THR A 17 15.422 -15.479 -3.285 1.00 12.41 H new ATOM 0 HA THR A 17 16.081 -15.921 -5.949 1.00 4.53 H new ATOM 0 HB THR A 17 17.026 -17.015 -3.841 1.00 61.23 H new ATOM 0 HG1 THR A 17 17.456 -19.003 -5.009 1.00 13.30 H new ATOM 0 HG21 THR A 17 15.979 -19.133 -3.133 1.00 21.04 H new ATOM 0 HG22 THR A 17 14.905 -17.742 -2.852 1.00 21.04 H new ATOM 0 HG23 THR A 17 14.617 -18.823 -4.236 1.00 21.04 H new ATOM 281 N LEU A 18 13.216 -17.263 -5.004 1.00 33.41 N ATOM 282 CA LEU A 18 11.976 -17.856 -5.494 1.00 12.05 C ATOM 283 C LEU A 18 10.998 -16.776 -5.947 1.00 22.51 C ATOM 284 O LEU A 18 10.007 -17.064 -6.620 1.00 23.02 O ATOM 285 CB LEU A 18 11.334 -18.717 -4.404 1.00 53.41 C ATOM 286 CG LEU A 18 11.195 -20.206 -4.720 1.00 60.21 C ATOM 287 CD1 LEU A 18 10.993 -21.006 -3.443 1.00 33.32 C ATOM 288 CD2 LEU A 18 10.044 -20.441 -5.687 1.00 34.31 C ATOM 0 H LEU A 18 13.226 -17.074 -4.002 1.00 33.41 H new ATOM 0 HA LEU A 18 12.216 -18.485 -6.351 1.00 12.05 H new ATOM 0 HB2 LEU A 18 11.923 -18.613 -3.493 1.00 53.41 H new ATOM 0 HB3 LEU A 18 10.343 -18.317 -4.190 1.00 53.41 H new ATOM 0 HG LEU A 18 12.116 -20.545 -5.194 1.00 60.21 H new ATOM 0 HD11 LEU A 18 10.896 -22.064 -3.688 1.00 33.32 H new ATOM 0 HD12 LEU A 18 11.850 -20.863 -2.785 1.00 33.32 H new ATOM 0 HD13 LEU A 18 10.088 -20.666 -2.940 1.00 33.32 H new ATOM 0 HD21 LEU A 18 9.960 -21.507 -5.901 1.00 34.31 H new ATOM 0 HD22 LEU A 18 9.115 -20.086 -5.240 1.00 34.31 H new ATOM 0 HD23 LEU A 18 10.231 -19.899 -6.614 1.00 34.31 H new ATOM 300 N LEU A 19 11.284 -15.533 -5.576 1.00 62.32 N ATOM 301 CA LEU A 19 10.431 -14.409 -5.947 1.00 24.14 C ATOM 302 C LEU A 19 10.234 -14.350 -7.458 1.00 44.00 C ATOM 303 O LEU A 19 9.132 -14.091 -7.941 1.00 21.03 O ATOM 304 CB LEU A 19 11.039 -13.097 -5.448 1.00 41.23 C ATOM 305 CG LEU A 19 10.170 -11.849 -5.613 1.00 62.44 C ATOM 306 CD1 LEU A 19 9.064 -11.828 -4.570 1.00 0.51 C ATOM 307 CD2 LEU A 19 11.020 -10.591 -5.519 1.00 3.14 C ATOM 0 H LEU A 19 12.099 -15.278 -5.019 1.00 62.32 H new ATOM 0 HA LEU A 19 9.457 -14.553 -5.479 1.00 24.14 H new ATOM 0 HB2 LEU A 19 11.280 -13.210 -4.391 1.00 41.23 H new ATOM 0 HB3 LEU A 19 11.980 -12.933 -5.974 1.00 41.23 H new ATOM 0 HG LEU A 19 9.709 -11.878 -6.600 1.00 62.44 H new ATOM 0 HD11 LEU A 19 8.456 -10.933 -4.703 1.00 0.51 H new ATOM 0 HD12 LEU A 19 8.438 -12.713 -4.686 1.00 0.51 H new ATOM 0 HD13 LEU A 19 9.504 -11.823 -3.573 1.00 0.51 H new ATOM 0 HD21 LEU A 19 10.385 -9.713 -5.639 1.00 3.14 H new ATOM 0 HD22 LEU A 19 11.510 -10.555 -4.546 1.00 3.14 H new ATOM 0 HD23 LEU A 19 11.775 -10.603 -6.305 1.00 3.14 H new ATOM 319 N SER A 20 11.310 -14.594 -8.200 1.00 0.11 N ATOM 320 CA SER A 20 11.256 -14.567 -9.657 1.00 11.22 C ATOM 321 C SER A 20 10.386 -15.701 -10.189 1.00 61.53 C ATOM 322 O SER A 20 9.872 -15.633 -11.305 1.00 52.22 O ATOM 323 CB SER A 20 12.665 -14.671 -10.243 1.00 24.54 C ATOM 324 OG SER A 20 12.992 -13.516 -10.995 1.00 2.22 O ATOM 0 H SER A 20 12.229 -14.813 -7.816 1.00 0.11 H new ATOM 0 HA SER A 20 10.813 -13.619 -9.962 1.00 11.22 H new ATOM 0 HB2 SER A 20 13.388 -14.801 -9.438 1.00 24.54 H new ATOM 0 HB3 SER A 20 12.733 -15.554 -10.879 1.00 24.54 H new ATOM 0 HG SER A 20 13.898 -13.607 -11.357 1.00 2.22 H new ATOM 330 N ALA A 21 10.226 -16.745 -9.382 1.00 65.10 N ATOM 331 CA ALA A 21 9.418 -17.894 -9.770 1.00 32.22 C ATOM 332 C ALA A 21 7.953 -17.685 -9.400 1.00 4.31 C ATOM 333 O ALA A 21 7.055 -17.990 -10.184 1.00 72.21 O ATOM 334 CB ALA A 21 9.953 -19.160 -9.118 1.00 21.34 C ATOM 0 H ALA A 21 10.646 -16.818 -8.455 1.00 65.10 H new ATOM 0 HA ALA A 21 9.481 -18.002 -10.853 1.00 32.22 H new ATOM 0 HB1 ALA A 21 9.340 -20.010 -9.417 1.00 21.34 H new ATOM 0 HB2 ALA A 21 10.982 -19.326 -9.436 1.00 21.34 H new ATOM 0 HB3 ALA A 21 9.921 -19.052 -8.034 1.00 21.34 H new ATOM 340 N VAL A 22 7.720 -17.162 -8.200 1.00 74.51 N ATOM 341 CA VAL A 22 6.364 -16.912 -7.726 1.00 54.14 C ATOM 342 C VAL A 22 5.803 -15.624 -8.320 1.00 23.30 C ATOM 343 O VAL A 22 4.592 -15.477 -8.480 1.00 23.53 O ATOM 344 CB VAL A 22 6.314 -16.820 -6.190 1.00 31.03 C ATOM 345 CG1 VAL A 22 4.899 -16.523 -5.718 1.00 12.22 C ATOM 346 CG2 VAL A 22 6.835 -18.104 -5.562 1.00 62.15 C ATOM 0 H VAL A 22 8.452 -16.903 -7.539 1.00 74.51 H new ATOM 0 HA VAL A 22 5.755 -17.755 -8.052 1.00 54.14 H new ATOM 0 HB VAL A 22 6.957 -15.999 -5.872 1.00 31.03 H new ATOM 0 HG11 VAL A 22 4.884 -16.462 -4.630 1.00 12.22 H new ATOM 0 HG12 VAL A 22 4.566 -15.574 -6.140 1.00 12.22 H new ATOM 0 HG13 VAL A 22 4.231 -17.320 -6.046 1.00 12.22 H new ATOM 0 HG21 VAL A 22 6.792 -18.021 -4.476 1.00 62.15 H new ATOM 0 HG22 VAL A 22 6.220 -18.943 -5.886 1.00 62.15 H new ATOM 0 HG23 VAL A 22 7.867 -18.269 -5.873 1.00 62.15 H new ATOM 356 N GLY A 23 6.694 -14.692 -8.646 1.00 21.50 N ATOM 357 CA GLY A 23 6.270 -13.429 -9.219 1.00 54.40 C ATOM 358 C GLY A 23 5.816 -13.568 -10.659 1.00 12.04 C ATOM 359 O GLY A 23 5.008 -12.774 -11.142 1.00 22.54 O ATOM 0 H GLY A 23 7.702 -14.790 -8.523 1.00 21.50 H new ATOM 0 HA2 GLY A 23 5.455 -13.018 -8.623 1.00 54.40 H new ATOM 0 HA3 GLY A 23 7.093 -12.716 -9.168 1.00 54.40 H new ATOM 363 N SER A 24 6.337 -14.579 -11.347 1.00 4.43 N ATOM 364 CA SER A 24 5.985 -14.816 -12.742 1.00 2.04 C ATOM 365 C SER A 24 4.651 -15.548 -12.848 1.00 70.20 C ATOM 366 O SER A 24 3.914 -15.381 -13.819 1.00 42.54 O ATOM 367 CB SER A 24 7.081 -15.627 -13.436 1.00 5.44 C ATOM 368 OG SER A 24 6.527 -16.553 -14.353 1.00 61.32 O ATOM 0 H SER A 24 7.004 -15.247 -10.961 1.00 4.43 H new ATOM 0 HA SER A 24 5.890 -13.849 -13.237 1.00 2.04 H new ATOM 0 HB2 SER A 24 7.760 -14.954 -13.960 1.00 5.44 H new ATOM 0 HB3 SER A 24 7.672 -16.158 -12.690 1.00 5.44 H new ATOM 0 HG SER A 24 7.248 -17.058 -14.784 1.00 61.32 H new ATOM 374 N ALA A 25 4.347 -16.361 -11.841 1.00 64.04 N ATOM 375 CA ALA A 25 3.102 -17.118 -11.820 1.00 12.24 C ATOM 376 C ALA A 25 1.953 -16.269 -11.285 1.00 22.44 C ATOM 377 O ALA A 25 0.806 -16.421 -11.707 1.00 63.25 O ATOM 378 CB ALA A 25 3.264 -18.378 -10.982 1.00 44.32 C ATOM 0 H ALA A 25 4.946 -16.512 -11.029 1.00 64.04 H new ATOM 0 HA ALA A 25 2.862 -17.404 -12.844 1.00 12.24 H new ATOM 0 HB1 ALA A 25 2.326 -18.934 -10.975 1.00 44.32 H new ATOM 0 HB2 ALA A 25 4.051 -19.000 -11.408 1.00 44.32 H new ATOM 0 HB3 ALA A 25 3.531 -18.104 -9.961 1.00 44.32 H new ATOM 384 N LEU A 26 2.268 -15.377 -10.352 1.00 54.34 N ATOM 385 CA LEU A 26 1.261 -14.504 -9.759 1.00 10.34 C ATOM 386 C LEU A 26 0.895 -13.369 -10.710 1.00 11.12 C ATOM 387 O LEU A 26 -0.179 -12.776 -10.601 1.00 64.41 O ATOM 388 CB LEU A 26 1.771 -13.931 -8.435 1.00 41.32 C ATOM 389 CG LEU A 26 0.726 -13.752 -7.334 1.00 14.02 C ATOM 390 CD1 LEU A 26 -0.303 -12.708 -7.739 1.00 12.23 C ATOM 391 CD2 LEU A 26 0.048 -15.078 -7.022 1.00 32.15 C ATOM 0 H LEU A 26 3.212 -15.239 -9.990 1.00 54.34 H new ATOM 0 HA LEU A 26 0.366 -15.098 -9.571 1.00 10.34 H new ATOM 0 HB2 LEU A 26 2.558 -14.585 -8.058 1.00 41.32 H new ATOM 0 HB3 LEU A 26 2.229 -12.962 -8.634 1.00 41.32 H new ATOM 0 HG LEU A 26 1.231 -13.404 -6.433 1.00 14.02 H new ATOM 0 HD11 LEU A 26 -1.039 -12.594 -6.943 1.00 12.23 H new ATOM 0 HD12 LEU A 26 0.195 -11.754 -7.912 1.00 12.23 H new ATOM 0 HD13 LEU A 26 -0.804 -13.026 -8.653 1.00 12.23 H new ATOM 0 HD21 LEU A 26 -0.693 -14.932 -6.236 1.00 32.15 H new ATOM 0 HD22 LEU A 26 -0.444 -15.455 -7.919 1.00 32.15 H new ATOM 0 HD23 LEU A 26 0.794 -15.798 -6.687 1.00 32.15 H new ATOM 403 N SER A 27 1.794 -13.073 -11.643 1.00 53.22 N ATOM 404 CA SER A 27 1.566 -12.008 -12.613 1.00 41.01 C ATOM 405 C SER A 27 1.214 -12.585 -13.981 1.00 32.02 C ATOM 406 O SER A 27 0.937 -11.846 -14.926 1.00 34.53 O ATOM 407 CB SER A 27 2.806 -11.119 -12.726 1.00 51.21 C ATOM 408 OG SER A 27 3.012 -10.377 -11.536 1.00 54.14 O ATOM 0 H SER A 27 2.687 -13.555 -11.748 1.00 53.22 H new ATOM 0 HA SER A 27 0.726 -11.407 -12.265 1.00 41.01 H new ATOM 0 HB2 SER A 27 3.682 -11.735 -12.930 1.00 51.21 H new ATOM 0 HB3 SER A 27 2.693 -10.437 -13.569 1.00 51.21 H new ATOM 0 HG SER A 27 3.696 -10.818 -10.990 1.00 54.14 H new ATOM 414 N SER A 28 1.227 -13.911 -14.078 1.00 41.40 N ATOM 415 CA SER A 28 0.913 -14.588 -15.330 1.00 70.43 C ATOM 416 C SER A 28 -0.596 -14.680 -15.535 1.00 52.40 C ATOM 417 O SER A 28 -1.066 -15.196 -16.549 1.00 11.12 O ATOM 418 CB SER A 28 1.527 -15.990 -15.344 1.00 54.32 C ATOM 419 OG SER A 28 2.752 -16.003 -16.056 1.00 74.04 O ATOM 0 H SER A 28 1.452 -14.537 -13.305 1.00 41.40 H new ATOM 0 HA SER A 28 1.338 -14.004 -16.146 1.00 70.43 H new ATOM 0 HB2 SER A 28 1.694 -16.328 -14.321 1.00 54.32 H new ATOM 0 HB3 SER A 28 0.829 -16.691 -15.802 1.00 54.32 H new ATOM 0 HG SER A 28 3.441 -15.545 -15.531 1.00 74.04 H new ATOM 425 N SER A 29 -1.350 -14.174 -14.564 1.00 73.31 N ATOM 426 CA SER A 29 -2.807 -14.202 -14.635 1.00 5.45 C ATOM 427 C SER A 29 -3.371 -12.789 -14.754 1.00 32.22 C ATOM 428 O SER A 29 -4.507 -12.527 -14.360 1.00 61.33 O ATOM 429 CB SER A 29 -3.385 -14.892 -13.398 1.00 12.43 C ATOM 430 OG SER A 29 -2.829 -16.184 -13.227 1.00 42.34 O ATOM 0 H SER A 29 -0.977 -13.740 -13.720 1.00 73.31 H new ATOM 0 HA SER A 29 -3.093 -14.765 -15.523 1.00 5.45 H new ATOM 0 HB2 SER A 29 -3.185 -14.287 -12.514 1.00 12.43 H new ATOM 0 HB3 SER A 29 -4.468 -14.969 -13.494 1.00 12.43 H new ATOM 0 HG SER A 29 -3.214 -16.603 -12.429 1.00 42.34 H new ATOM 436 N GLY A 30 -2.568 -11.882 -15.301 1.00 1.44 N ATOM 437 CA GLY A 30 -3.004 -10.507 -15.462 1.00 45.24 C ATOM 438 C GLY A 30 -3.137 -10.108 -16.919 1.00 25.41 C ATOM 439 O GLY A 30 -2.990 -8.937 -17.265 1.00 62.12 O ATOM 0 H GLY A 30 -1.624 -12.074 -15.635 1.00 1.44 H new ATOM 0 HA2 GLY A 30 -3.963 -10.372 -14.963 1.00 45.24 H new ATOM 0 HA3 GLY A 30 -2.293 -9.843 -14.970 1.00 45.24 H new ATOM 443 N GLY A 31 -3.414 -11.087 -17.776 1.00 1.33 N ATOM 444 CA GLY A 31 -3.560 -10.812 -19.193 1.00 61.02 C ATOM 445 C GLY A 31 -4.679 -9.831 -19.481 1.00 44.44 C ATOM 446 O GLY A 31 -4.683 -9.174 -20.522 1.00 73.34 O ATOM 0 H GLY A 31 -3.540 -12.065 -17.514 1.00 1.33 H new ATOM 0 HA2 GLY A 31 -2.623 -10.413 -19.581 1.00 61.02 H new ATOM 0 HA3 GLY A 31 -3.753 -11.745 -19.723 1.00 61.02 H new ATOM 450 N GLN A 32 -5.629 -9.732 -18.558 1.00 13.41 N ATOM 451 CA GLN A 32 -6.760 -8.825 -18.720 1.00 5.40 C ATOM 452 C GLN A 32 -6.374 -7.400 -18.335 1.00 61.12 C ATOM 453 O GLN A 32 -7.190 -6.483 -18.417 1.00 71.04 O ATOM 454 CB GLN A 32 -7.942 -9.293 -17.870 1.00 51.32 C ATOM 455 CG GLN A 32 -9.286 -9.146 -18.565 1.00 14.53 C ATOM 456 CD GLN A 32 -10.201 -8.162 -17.862 1.00 55.14 C ATOM 457 OE1 GLN A 32 -10.171 -6.962 -18.138 1.00 72.23 O ATOM 458 NE2 GLN A 32 -11.022 -8.666 -16.948 1.00 55.43 N ATOM 0 H GLN A 32 -5.639 -10.268 -17.690 1.00 13.41 H new ATOM 0 HA GLN A 32 -7.052 -8.832 -19.770 1.00 5.40 H new ATOM 0 HB2 GLN A 32 -7.794 -10.339 -17.601 1.00 51.32 H new ATOM 0 HB3 GLN A 32 -7.959 -8.724 -16.941 1.00 51.32 H new ATOM 0 HG2 GLN A 32 -9.126 -8.818 -19.592 1.00 14.53 H new ATOM 0 HG3 GLN A 32 -9.774 -10.119 -18.614 1.00 14.53 H new ATOM 0 HE21 GLN A 32 -11.013 -9.667 -16.751 1.00 55.43 H new ATOM 0 HE22 GLN A 32 -11.661 -8.052 -16.443 1.00 55.43 H new ATOM 467 N GLU A 33 -5.125 -7.223 -17.915 1.00 32.33 N ATOM 468 CA GLU A 33 -4.633 -5.910 -17.516 1.00 41.10 C ATOM 469 C GLU A 33 -4.244 -5.081 -18.737 1.00 31.11 C ATOM 470 O GLU A 33 -3.165 -4.491 -18.780 1.00 72.04 O ATOM 471 CB GLU A 33 -3.431 -6.054 -16.580 1.00 12.32 C ATOM 472 CG GLU A 33 -3.269 -4.891 -15.615 1.00 64.02 C ATOM 473 CD GLU A 33 -3.290 -5.330 -14.164 1.00 12.31 C ATOM 474 OE1 GLU A 33 -2.397 -6.105 -13.764 1.00 61.35 O ATOM 475 OE2 GLU A 33 -4.201 -4.897 -13.427 1.00 52.54 O ATOM 0 H GLU A 33 -4.436 -7.972 -17.842 1.00 32.33 H new ATOM 0 HA GLU A 33 -5.435 -5.394 -16.988 1.00 41.10 H new ATOM 0 HB2 GLU A 33 -3.534 -6.977 -16.010 1.00 12.32 H new ATOM 0 HB3 GLU A 33 -2.525 -6.148 -17.178 1.00 12.32 H new ATOM 0 HG2 GLU A 33 -2.329 -4.380 -15.822 1.00 64.02 H new ATOM 0 HG3 GLU A 33 -4.068 -4.169 -15.784 1.00 64.02 H new TER 482 GLU A 33