USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 171:sc= 0 (180deg=-0.11) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.059 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -43:sc= 1.02 USER MOD Single : A 15 LYS NZ :NH3+ 171:sc= -0.477 (180deg=-0.526) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0109 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.171 -13.851 1.688 1.00 31.14 N ATOM 2 CA SER A 1 -0.686 -12.828 2.591 1.00 41.23 C ATOM 3 C SER A 1 0.228 -11.606 2.605 1.00 71.23 C ATOM 4 O SER A 1 0.480 -11.018 3.656 1.00 20.34 O ATOM 5 CB SER A 1 -0.826 -13.390 4.007 1.00 72.14 C ATOM 6 OG SER A 1 0.429 -13.802 4.518 1.00 24.14 O ATOM 0 H1 SER A 1 -0.719 -14.727 1.807 1.00 31.14 H new ATOM 0 H2 SER A 1 -0.255 -13.521 0.705 1.00 31.14 H new ATOM 0 H3 SER A 1 0.829 -14.036 1.907 1.00 31.14 H new ATOM 0 HA SER A 1 -1.668 -12.522 2.231 1.00 41.23 H new ATOM 0 HB2 SER A 1 -1.258 -12.633 4.661 1.00 72.14 H new ATOM 0 HB3 SER A 1 -1.514 -14.235 4.000 1.00 72.14 H new ATOM 0 HG SER A 1 0.313 -14.156 5.425 1.00 24.14 H new ATOM 12 N TRP A 2 0.720 -11.231 1.430 1.00 45.21 N ATOM 13 CA TRP A 2 1.607 -10.079 1.306 1.00 72.12 C ATOM 14 C TRP A 2 1.342 -9.326 0.007 1.00 62.02 C ATOM 15 O TRP A 2 0.699 -9.848 -0.905 1.00 12.21 O ATOM 16 CB TRP A 2 3.068 -10.526 1.362 1.00 25.01 C ATOM 17 CG TRP A 2 3.503 -11.291 0.149 1.00 73.32 C ATOM 18 CD1 TRP A 2 2.896 -12.391 -0.387 1.00 73.02 C ATOM 19 CD2 TRP A 2 4.639 -11.015 -0.678 1.00 13.14 C ATOM 20 NE1 TRP A 2 3.586 -12.815 -1.497 1.00 41.11 N ATOM 21 CE2 TRP A 2 4.659 -11.987 -1.697 1.00 12.11 C ATOM 22 CE3 TRP A 2 5.640 -10.040 -0.657 1.00 54.20 C ATOM 23 CZ2 TRP A 2 5.641 -12.011 -2.683 1.00 43.41 C ATOM 24 CZ3 TRP A 2 6.614 -10.065 -1.636 1.00 41.04 C ATOM 25 CH2 TRP A 2 6.609 -11.044 -2.639 1.00 21.23 C ATOM 0 H TRP A 2 0.520 -11.707 0.550 1.00 45.21 H new ATOM 0 HA TRP A 2 1.408 -9.407 2.141 1.00 72.12 H new ATOM 0 HB2 TRP A 2 3.705 -9.649 1.477 1.00 25.01 H new ATOM 0 HB3 TRP A 2 3.217 -11.146 2.246 1.00 25.01 H new ATOM 0 HD1 TRP A 2 2.005 -12.859 0.004 1.00 73.02 H new ATOM 0 HE1 TRP A 2 3.339 -13.616 -2.078 1.00 41.11 H new ATOM 0 HE3 TRP A 2 5.652 -9.281 0.111 1.00 54.20 H new ATOM 0 HZ2 TRP A 2 5.639 -12.766 -3.455 1.00 43.41 H new ATOM 0 HZ3 TRP A 2 7.393 -9.317 -1.629 1.00 41.04 H new ATOM 0 HH2 TRP A 2 7.384 -11.035 -3.392 1.00 21.23 H new ATOM 36 N LEU A 3 1.842 -8.098 -0.072 1.00 52.32 N ATOM 37 CA LEU A 3 1.659 -7.273 -1.261 1.00 44.53 C ATOM 38 C LEU A 3 2.930 -7.244 -2.105 1.00 1.05 C ATOM 39 O LEU A 3 3.942 -7.843 -1.741 1.00 31.51 O ATOM 40 CB LEU A 3 1.266 -5.849 -0.863 1.00 20.02 C ATOM 41 CG LEU A 3 -0.218 -5.503 -0.988 1.00 12.13 C ATOM 42 CD1 LEU A 3 -0.515 -4.173 -0.312 1.00 20.54 C ATOM 43 CD2 LEU A 3 -0.636 -5.464 -2.451 1.00 25.34 C ATOM 0 H LEU A 3 2.377 -7.652 0.673 1.00 52.32 H new ATOM 0 HA LEU A 3 0.858 -7.711 -1.857 1.00 44.53 H new ATOM 0 HB2 LEU A 3 1.571 -5.685 0.170 1.00 20.02 H new ATOM 0 HB3 LEU A 3 1.834 -5.151 -1.478 1.00 20.02 H new ATOM 0 HG LEU A 3 -0.795 -6.280 -0.486 1.00 12.13 H new ATOM 0 HD11 LEU A 3 -1.576 -3.943 -0.411 1.00 20.54 H new ATOM 0 HD12 LEU A 3 -0.255 -4.236 0.745 1.00 20.54 H new ATOM 0 HD13 LEU A 3 0.072 -3.386 -0.784 1.00 20.54 H new ATOM 0 HD21 LEU A 3 -1.695 -5.216 -2.520 1.00 25.34 H new ATOM 0 HD22 LEU A 3 -0.052 -4.709 -2.976 1.00 25.34 H new ATOM 0 HD23 LEU A 3 -0.461 -6.439 -2.906 1.00 25.34 H new ATOM 55 N SER A 4 2.871 -6.542 -3.231 1.00 52.44 N ATOM 56 CA SER A 4 4.016 -6.436 -4.127 1.00 43.15 C ATOM 57 C SER A 4 3.697 -5.531 -5.314 1.00 35.14 C ATOM 58 O SER A 4 2.968 -5.919 -6.227 1.00 65.25 O ATOM 59 CB SER A 4 4.431 -7.822 -4.626 1.00 15.22 C ATOM 60 OG SER A 4 3.297 -8.639 -4.860 1.00 20.43 O ATOM 0 H SER A 4 2.042 -6.038 -3.545 1.00 52.44 H new ATOM 0 HA SER A 4 4.842 -5.996 -3.568 1.00 43.15 H new ATOM 0 HB2 SER A 4 5.008 -7.723 -5.545 1.00 15.22 H new ATOM 0 HB3 SER A 4 5.081 -8.297 -3.891 1.00 15.22 H new ATOM 0 HG SER A 4 3.588 -9.519 -5.180 1.00 20.43 H new ATOM 66 N LYS A 5 4.246 -4.322 -5.292 1.00 44.31 N ATOM 67 CA LYS A 5 4.023 -3.360 -6.365 1.00 15.23 C ATOM 68 C LYS A 5 5.142 -3.427 -7.398 1.00 44.12 C ATOM 69 O LYS A 5 4.948 -3.921 -8.509 1.00 73.23 O ATOM 70 CB LYS A 5 3.924 -1.943 -5.795 1.00 5.12 C ATOM 71 CG LYS A 5 2.537 -1.335 -5.911 1.00 64.14 C ATOM 72 CD LYS A 5 1.563 -1.980 -4.940 1.00 54.33 C ATOM 73 CE LYS A 5 0.259 -2.356 -5.627 1.00 34.11 C ATOM 74 NZ LYS A 5 -0.928 -1.925 -4.838 1.00 33.35 N ATOM 0 H LYS A 5 4.849 -3.984 -4.542 1.00 44.31 H new ATOM 0 HA LYS A 5 3.084 -3.614 -6.857 1.00 15.23 H new ATOM 0 HB2 LYS A 5 4.216 -1.962 -4.745 1.00 5.12 H new ATOM 0 HB3 LYS A 5 4.637 -1.302 -6.313 1.00 5.12 H new ATOM 0 HG2 LYS A 5 2.591 -0.264 -5.716 1.00 64.14 H new ATOM 0 HG3 LYS A 5 2.170 -1.456 -6.930 1.00 64.14 H new ATOM 0 HD2 LYS A 5 2.017 -2.871 -4.505 1.00 54.33 H new ATOM 0 HD3 LYS A 5 1.358 -1.294 -4.118 1.00 54.33 H new ATOM 0 HE2 LYS A 5 0.224 -1.898 -6.615 1.00 34.11 H new ATOM 0 HE3 LYS A 5 0.224 -3.435 -5.775 1.00 34.11 H new ATOM 0 HZ1 LYS A 5 -1.797 -2.200 -5.340 1.00 33.35 H new ATOM 0 HZ2 LYS A 5 -0.909 -2.382 -3.904 1.00 33.35 H new ATOM 0 HZ3 LYS A 5 -0.909 -0.892 -4.719 1.00 33.35 H new ATOM 88 N THR A 6 6.317 -2.928 -7.025 1.00 52.22 N ATOM 89 CA THR A 6 7.468 -2.932 -7.919 1.00 54.53 C ATOM 90 C THR A 6 7.301 -1.906 -9.035 1.00 13.14 C ATOM 91 O THR A 6 8.008 -0.899 -9.076 1.00 74.51 O ATOM 92 CB THR A 6 7.689 -4.322 -8.545 1.00 13.24 C ATOM 93 OG1 THR A 6 7.423 -5.342 -7.576 1.00 24.50 O ATOM 94 CG2 THR A 6 9.113 -4.463 -9.060 1.00 52.15 C ATOM 0 H THR A 6 6.496 -2.516 -6.109 1.00 52.22 H new ATOM 0 HA THR A 6 8.337 -2.671 -7.315 1.00 54.53 H new ATOM 0 HB THR A 6 7.004 -4.432 -9.385 1.00 13.24 H new ATOM 0 HG1 THR A 6 7.564 -6.223 -7.981 1.00 24.50 H new ATOM 0 HG21 THR A 6 9.245 -5.453 -9.498 1.00 52.15 H new ATOM 0 HG22 THR A 6 9.303 -3.703 -9.818 1.00 52.15 H new ATOM 0 HG23 THR A 6 9.813 -4.335 -8.234 1.00 52.15 H new ATOM 102 N ALA A 7 6.361 -2.168 -9.937 1.00 52.40 N ATOM 103 CA ALA A 7 6.099 -1.265 -11.051 1.00 64.35 C ATOM 104 C ALA A 7 7.324 -1.135 -11.951 1.00 11.52 C ATOM 105 O ALA A 7 7.425 -0.202 -12.748 1.00 4.52 O ATOM 106 CB ALA A 7 5.673 0.101 -10.535 1.00 51.15 C ATOM 0 H ALA A 7 5.768 -2.998 -9.918 1.00 52.40 H new ATOM 0 HA ALA A 7 5.287 -1.685 -11.644 1.00 64.35 H new ATOM 0 HB1 ALA A 7 5.481 0.765 -11.378 1.00 51.15 H new ATOM 0 HB2 ALA A 7 4.766 -0.002 -9.940 1.00 51.15 H new ATOM 0 HB3 ALA A 7 6.467 0.520 -9.917 1.00 51.15 H new ATOM 112 N LYS A 8 8.253 -2.075 -11.818 1.00 0.03 N ATOM 113 CA LYS A 8 9.472 -2.066 -12.618 1.00 74.14 C ATOM 114 C LYS A 8 9.144 -2.019 -14.107 1.00 51.54 C ATOM 115 O LYS A 8 9.942 -1.542 -14.915 1.00 0.35 O ATOM 116 CB LYS A 8 10.317 -3.304 -12.311 1.00 5.22 C ATOM 117 CG LYS A 8 11.226 -3.135 -11.105 1.00 60.44 C ATOM 118 CD LYS A 8 11.861 -4.454 -10.697 1.00 63.03 C ATOM 119 CE LYS A 8 13.358 -4.460 -10.970 1.00 54.13 C ATOM 120 NZ LYS A 8 13.659 -4.720 -12.405 1.00 73.42 N ATOM 0 H LYS A 8 8.185 -2.854 -11.163 1.00 0.03 H new ATOM 0 HA LYS A 8 10.040 -1.172 -12.360 1.00 74.14 H new ATOM 0 HB2 LYS A 8 9.655 -4.153 -12.140 1.00 5.22 H new ATOM 0 HB3 LYS A 8 10.925 -3.544 -13.183 1.00 5.22 H new ATOM 0 HG2 LYS A 8 12.007 -2.410 -11.335 1.00 60.44 H new ATOM 0 HG3 LYS A 8 10.653 -2.732 -10.270 1.00 60.44 H new ATOM 0 HD2 LYS A 8 11.683 -4.632 -9.637 1.00 63.03 H new ATOM 0 HD3 LYS A 8 11.387 -5.271 -11.242 1.00 63.03 H new ATOM 0 HE2 LYS A 8 13.784 -3.500 -10.678 1.00 54.13 H new ATOM 0 HE3 LYS A 8 13.836 -5.222 -10.355 1.00 54.13 H new ATOM 0 HZ1 LYS A 8 14.689 -4.716 -12.550 1.00 73.42 H new ATOM 0 HZ2 LYS A 8 13.274 -5.647 -12.678 1.00 73.42 H new ATOM 0 HZ3 LYS A 8 13.224 -3.979 -12.991 1.00 73.42 H new ATOM 134 N LYS A 9 7.964 -2.514 -14.465 1.00 62.40 N ATOM 135 CA LYS A 9 7.529 -2.526 -15.857 1.00 32.25 C ATOM 136 C LYS A 9 6.139 -3.142 -15.987 1.00 2.24 C ATOM 137 O LYS A 9 5.863 -3.882 -16.932 1.00 12.14 O ATOM 138 CB LYS A 9 8.526 -3.305 -16.718 1.00 13.02 C ATOM 139 CG LYS A 9 8.815 -2.649 -18.057 1.00 31.11 C ATOM 140 CD LYS A 9 7.541 -2.423 -18.854 1.00 0.34 C ATOM 141 CE LYS A 9 7.825 -1.713 -20.169 1.00 32.13 C ATOM 142 NZ LYS A 9 6.681 -0.861 -20.597 1.00 62.13 N ATOM 0 H LYS A 9 7.291 -2.912 -13.810 1.00 62.40 H new ATOM 0 HA LYS A 9 7.485 -1.495 -16.207 1.00 32.25 H new ATOM 0 HB2 LYS A 9 9.460 -3.415 -16.168 1.00 13.02 H new ATOM 0 HB3 LYS A 9 8.138 -4.309 -16.891 1.00 13.02 H new ATOM 0 HG2 LYS A 9 9.318 -1.696 -17.895 1.00 31.11 H new ATOM 0 HG3 LYS A 9 9.498 -3.276 -18.631 1.00 31.11 H new ATOM 0 HD2 LYS A 9 7.060 -3.381 -19.053 1.00 0.34 H new ATOM 0 HD3 LYS A 9 6.841 -1.832 -18.264 1.00 0.34 H new ATOM 0 HE2 LYS A 9 8.718 -1.096 -20.064 1.00 32.13 H new ATOM 0 HE3 LYS A 9 8.037 -2.451 -20.942 1.00 32.13 H new ATOM 0 HZ1 LYS A 9 6.913 -0.394 -21.497 1.00 62.13 H new ATOM 0 HZ2 LYS A 9 5.835 -1.453 -20.722 1.00 62.13 H new ATOM 0 HZ3 LYS A 9 6.494 -0.140 -19.871 1.00 62.13 H new ATOM 156 N LEU A 10 5.268 -2.831 -15.033 1.00 51.44 N ATOM 157 CA LEU A 10 3.905 -3.352 -15.042 1.00 65.03 C ATOM 158 C LEU A 10 2.904 -2.265 -14.667 1.00 12.32 C ATOM 159 O LEU A 10 2.234 -2.354 -13.638 1.00 41.43 O ATOM 160 CB LEU A 10 3.783 -4.530 -14.075 1.00 21.43 C ATOM 161 CG LEU A 10 4.310 -4.294 -12.659 1.00 4.00 C ATOM 162 CD1 LEU A 10 3.367 -4.898 -11.630 1.00 63.22 C ATOM 163 CD2 LEU A 10 5.710 -4.873 -12.507 1.00 55.24 C ATOM 0 H LEU A 10 5.481 -2.221 -14.244 1.00 51.44 H new ATOM 0 HA LEU A 10 3.679 -3.694 -16.052 1.00 65.03 H new ATOM 0 HB2 LEU A 10 2.732 -4.811 -14.008 1.00 21.43 H new ATOM 0 HB3 LEU A 10 4.314 -5.381 -14.502 1.00 21.43 H new ATOM 0 HG LEU A 10 4.362 -3.219 -12.486 1.00 4.00 H new ATOM 0 HD11 LEU A 10 3.759 -4.720 -10.629 1.00 63.22 H new ATOM 0 HD12 LEU A 10 2.384 -4.436 -11.722 1.00 63.22 H new ATOM 0 HD13 LEU A 10 3.281 -5.971 -11.801 1.00 63.22 H new ATOM 0 HD21 LEU A 10 6.069 -4.696 -11.493 1.00 55.24 H new ATOM 0 HD22 LEU A 10 5.683 -5.945 -12.700 1.00 55.24 H new ATOM 0 HD23 LEU A 10 6.382 -4.393 -13.219 1.00 55.24 H new ATOM 175 N GLU A 11 2.806 -1.241 -15.509 1.00 10.20 N ATOM 176 CA GLU A 11 1.884 -0.137 -15.265 1.00 64.41 C ATOM 177 C GLU A 11 1.832 0.804 -16.465 1.00 65.54 C ATOM 178 O GLU A 11 2.636 0.691 -17.390 1.00 51.52 O ATOM 179 CB GLU A 11 2.302 0.638 -14.013 1.00 74.44 C ATOM 180 CG GLU A 11 1.284 0.568 -12.887 1.00 51.43 C ATOM 181 CD GLU A 11 1.477 1.665 -11.858 1.00 50.33 C ATOM 182 OE1 GLU A 11 2.597 1.780 -11.318 1.00 0.32 O ATOM 183 OE2 GLU A 11 0.509 2.408 -11.593 1.00 51.13 O ATOM 0 H GLU A 11 3.353 -1.153 -16.365 1.00 10.20 H new ATOM 0 HA GLU A 11 0.889 -0.555 -15.110 1.00 64.41 H new ATOM 0 HB2 GLU A 11 3.255 0.248 -13.655 1.00 74.44 H new ATOM 0 HB3 GLU A 11 2.465 1.682 -14.280 1.00 74.44 H new ATOM 0 HG2 GLU A 11 0.280 0.639 -13.305 1.00 51.43 H new ATOM 0 HG3 GLU A 11 1.357 -0.403 -12.396 1.00 51.43 H new ATOM 190 N ASN A 12 0.880 1.730 -16.442 1.00 43.54 N ATOM 191 CA ASN A 12 0.722 2.691 -17.529 1.00 32.53 C ATOM 192 C ASN A 12 1.884 3.678 -17.556 1.00 2.44 C ATOM 193 O ASN A 12 2.601 3.782 -18.551 1.00 23.04 O ATOM 194 CB ASN A 12 -0.601 3.446 -17.381 1.00 24.30 C ATOM 195 CG ASN A 12 -1.681 2.904 -18.296 1.00 74.34 C ATOM 196 OD1 ASN A 12 -1.922 3.441 -19.378 1.00 4.24 O ATOM 197 ND2 ASN A 12 -2.339 1.834 -17.866 1.00 33.41 N ATOM 0 H ASN A 12 0.206 1.836 -15.684 1.00 43.54 H new ATOM 0 HA ASN A 12 0.715 2.140 -18.470 1.00 32.53 H new ATOM 0 HB2 ASN A 12 -0.939 3.382 -16.347 1.00 24.30 H new ATOM 0 HB3 ASN A 12 -0.440 4.502 -17.599 1.00 24.30 H new ATOM 0 HD21 ASN A 12 -3.077 1.425 -18.439 1.00 33.41 H new ATOM 0 HD22 ASN A 12 -2.107 1.421 -16.963 1.00 33.41 H new ATOM 204 N SER A 13 2.064 4.402 -16.455 1.00 64.31 N ATOM 205 CA SER A 13 3.138 5.384 -16.353 1.00 74.31 C ATOM 206 C SER A 13 3.184 5.995 -14.956 1.00 34.11 C ATOM 207 O SER A 13 3.442 7.188 -14.797 1.00 34.55 O ATOM 208 CB SER A 13 2.951 6.485 -17.398 1.00 55.31 C ATOM 209 OG SER A 13 3.993 7.442 -17.323 1.00 22.01 O ATOM 0 H SER A 13 1.480 4.327 -15.622 1.00 64.31 H new ATOM 0 HA SER A 13 4.083 4.874 -16.539 1.00 74.31 H new ATOM 0 HB2 SER A 13 2.929 6.045 -18.395 1.00 55.31 H new ATOM 0 HB3 SER A 13 1.990 6.976 -17.245 1.00 55.31 H new ATOM 0 HG SER A 13 4.173 7.656 -16.384 1.00 22.01 H new ATOM 215 N ALA A 14 2.931 5.168 -13.947 1.00 22.04 N ATOM 216 CA ALA A 14 2.945 5.625 -12.563 1.00 5.24 C ATOM 217 C ALA A 14 4.237 5.216 -11.862 1.00 72.35 C ATOM 218 O ALA A 14 4.477 5.587 -10.713 1.00 61.24 O ATOM 219 CB ALA A 14 1.740 5.077 -11.813 1.00 51.23 C ATOM 0 H ALA A 14 2.714 4.178 -14.062 1.00 22.04 H new ATOM 0 HA ALA A 14 2.893 6.714 -12.566 1.00 5.24 H new ATOM 0 HB1 ALA A 14 1.764 5.427 -10.781 1.00 51.23 H new ATOM 0 HB2 ALA A 14 0.825 5.424 -12.292 1.00 51.23 H new ATOM 0 HB3 ALA A 14 1.767 3.987 -11.828 1.00 51.23 H new ATOM 225 N LYS A 15 5.066 4.448 -12.562 1.00 35.33 N ATOM 226 CA LYS A 15 6.333 3.987 -12.008 1.00 45.42 C ATOM 227 C LYS A 15 7.463 4.951 -12.360 1.00 75.10 C ATOM 228 O LYS A 15 8.518 4.945 -11.726 1.00 50.11 O ATOM 229 CB LYS A 15 6.663 2.587 -12.530 1.00 32.13 C ATOM 230 CG LYS A 15 7.299 2.585 -13.909 1.00 55.41 C ATOM 231 CD LYS A 15 6.255 2.734 -15.004 1.00 5.20 C ATOM 232 CE LYS A 15 6.410 4.053 -15.745 1.00 53.41 C ATOM 233 NZ LYS A 15 6.242 3.887 -17.215 1.00 72.44 N ATOM 0 H LYS A 15 4.882 4.132 -13.514 1.00 35.33 H new ATOM 0 HA LYS A 15 6.234 3.950 -10.923 1.00 45.42 H new ATOM 0 HB2 LYS A 15 7.337 2.096 -11.828 1.00 32.13 H new ATOM 0 HB3 LYS A 15 5.748 1.995 -12.560 1.00 32.13 H new ATOM 0 HG2 LYS A 15 8.020 3.399 -13.979 1.00 55.41 H new ATOM 0 HG3 LYS A 15 7.851 1.657 -14.055 1.00 55.41 H new ATOM 0 HD2 LYS A 15 6.344 1.907 -15.708 1.00 5.20 H new ATOM 0 HD3 LYS A 15 5.258 2.675 -14.568 1.00 5.20 H new ATOM 0 HE2 LYS A 15 5.674 4.767 -15.374 1.00 53.41 H new ATOM 0 HE3 LYS A 15 7.394 4.473 -15.537 1.00 53.41 H new ATOM 0 HZ1 LYS A 15 6.203 4.822 -17.668 1.00 72.44 H new ATOM 0 HZ2 LYS A 15 7.047 3.351 -17.598 1.00 72.44 H new ATOM 0 HZ3 LYS A 15 5.359 3.372 -17.408 1.00 72.44 H new ATOM 247 N LYS A 16 7.233 5.779 -13.374 1.00 23.24 N ATOM 248 CA LYS A 16 8.229 6.751 -13.809 1.00 24.43 C ATOM 249 C LYS A 16 8.190 7.999 -12.933 1.00 40.24 C ATOM 250 O LYS A 16 9.215 8.644 -12.709 1.00 34.21 O ATOM 251 CB LYS A 16 7.994 7.133 -15.272 1.00 20.13 C ATOM 252 CG LYS A 16 9.230 6.993 -16.143 1.00 40.14 C ATOM 253 CD LYS A 16 9.671 5.543 -16.257 1.00 40.53 C ATOM 254 CE LYS A 16 11.186 5.425 -16.323 1.00 0.31 C ATOM 255 NZ LYS A 16 11.645 4.907 -17.641 1.00 63.32 N ATOM 0 H LYS A 16 6.365 5.796 -13.910 1.00 23.24 H new ATOM 0 HA LYS A 16 9.213 6.293 -13.714 1.00 24.43 H new ATOM 0 HB2 LYS A 16 7.200 6.507 -15.679 1.00 20.13 H new ATOM 0 HB3 LYS A 16 7.642 8.164 -15.318 1.00 20.13 H new ATOM 0 HG2 LYS A 16 9.023 7.390 -17.137 1.00 40.14 H new ATOM 0 HG3 LYS A 16 10.041 7.589 -15.724 1.00 40.14 H new ATOM 0 HD2 LYS A 16 9.298 4.980 -15.402 1.00 40.53 H new ATOM 0 HD3 LYS A 16 9.231 5.097 -17.149 1.00 40.53 H new ATOM 0 HE2 LYS A 16 11.635 6.401 -16.140 1.00 0.31 H new ATOM 0 HE3 LYS A 16 11.533 4.762 -15.531 1.00 0.31 H new ATOM 0 HZ1 LYS A 16 12.683 4.841 -17.646 1.00 63.32 H new ATOM 0 HZ2 LYS A 16 11.238 3.964 -17.804 1.00 63.32 H new ATOM 0 HZ3 LYS A 16 11.336 5.553 -18.395 1.00 63.32 H new ATOM 269 N ARG A 17 7.002 8.334 -12.441 1.00 31.32 N ATOM 270 CA ARG A 17 6.830 9.505 -11.590 1.00 31.12 C ATOM 271 C ARG A 17 7.425 9.263 -10.206 1.00 4.52 C ATOM 272 O ARG A 17 7.930 10.187 -9.567 1.00 5.10 O ATOM 273 CB ARG A 17 5.347 9.857 -11.464 1.00 54.12 C ATOM 274 CG ARG A 17 4.589 8.966 -10.494 1.00 20.23 C ATOM 275 CD ARG A 17 3.121 8.849 -10.874 1.00 43.11 C ATOM 276 NE ARG A 17 2.253 9.538 -9.923 1.00 30.31 N ATOM 277 CZ ARG A 17 2.016 10.844 -9.957 1.00 54.21 C ATOM 278 NH1 ARG A 17 2.578 11.599 -10.890 1.00 43.44 N ATOM 279 NH2 ARG A 17 1.213 11.398 -9.057 1.00 23.22 N ATOM 0 H ARG A 17 6.144 7.811 -12.617 1.00 31.32 H new ATOM 0 HA ARG A 17 7.357 10.340 -12.053 1.00 31.12 H new ATOM 0 HB2 ARG A 17 5.255 10.894 -11.140 1.00 54.12 H new ATOM 0 HB3 ARG A 17 4.881 9.788 -12.447 1.00 54.12 H new ATOM 0 HG2 ARG A 17 5.042 7.975 -10.479 1.00 20.23 H new ATOM 0 HG3 ARG A 17 4.674 9.370 -9.485 1.00 20.23 H new ATOM 0 HD2 ARG A 17 2.970 9.265 -11.870 1.00 43.11 H new ATOM 0 HD3 ARG A 17 2.842 7.796 -10.923 1.00 43.11 H new ATOM 0 HE ARG A 17 1.804 8.986 -9.192 1.00 30.31 H new ATOM 0 HH11 ARG A 17 3.194 11.177 -11.585 1.00 43.44 H new ATOM 0 HH12 ARG A 17 2.394 12.602 -10.914 1.00 43.44 H new ATOM 0 HH21 ARG A 17 0.777 10.820 -8.338 1.00 23.22 H new ATOM 0 HH22 ARG A 17 1.032 12.401 -9.084 1.00 23.22 H new ATOM 293 N ILE A 18 7.362 8.017 -9.749 1.00 54.32 N ATOM 294 CA ILE A 18 7.895 7.655 -8.442 1.00 12.01 C ATOM 295 C ILE A 18 9.399 7.416 -8.509 1.00 4.43 C ATOM 296 O ILE A 18 10.111 7.594 -7.520 1.00 31.41 O ATOM 297 CB ILE A 18 7.210 6.393 -7.885 1.00 25.30 C ATOM 298 CG1 ILE A 18 7.607 5.166 -8.709 1.00 31.34 C ATOM 299 CG2 ILE A 18 5.699 6.568 -7.880 1.00 2.14 C ATOM 300 CD1 ILE A 18 6.964 3.883 -8.230 1.00 31.04 C ATOM 0 H ILE A 18 6.947 7.241 -10.265 1.00 54.32 H new ATOM 0 HA ILE A 18 7.692 8.493 -7.775 1.00 12.01 H new ATOM 0 HB ILE A 18 7.541 6.241 -6.858 1.00 25.30 H new ATOM 0 HG12 ILE A 18 7.333 5.334 -9.751 1.00 31.34 H new ATOM 0 HG13 ILE A 18 8.691 5.053 -8.679 1.00 31.34 H new ATOM 0 HG21 ILE A 18 5.230 5.668 -7.484 1.00 2.14 H new ATOM 0 HG22 ILE A 18 5.434 7.421 -7.255 1.00 2.14 H new ATOM 0 HG23 ILE A 18 5.349 6.741 -8.898 1.00 2.14 H new ATOM 0 HD11 ILE A 18 7.290 3.055 -8.860 1.00 31.04 H new ATOM 0 HD12 ILE A 18 7.258 3.692 -7.198 1.00 31.04 H new ATOM 0 HD13 ILE A 18 5.879 3.976 -8.287 1.00 31.04 H new ATOM 312 N SER A 19 9.878 7.015 -9.682 1.00 51.00 N ATOM 313 CA SER A 19 11.298 6.750 -9.878 1.00 44.21 C ATOM 314 C SER A 19 12.124 8.011 -9.641 1.00 51.21 C ATOM 315 O SER A 19 13.337 7.944 -9.446 1.00 32.53 O ATOM 316 CB SER A 19 11.550 6.221 -11.291 1.00 72.52 C ATOM 317 OG SER A 19 12.294 5.015 -11.259 1.00 44.31 O ATOM 0 H SER A 19 9.303 6.866 -10.511 1.00 51.00 H new ATOM 0 HA SER A 19 11.604 5.994 -9.155 1.00 44.21 H new ATOM 0 HB2 SER A 19 10.598 6.051 -11.794 1.00 72.52 H new ATOM 0 HB3 SER A 19 12.089 6.969 -11.872 1.00 72.52 H new ATOM 0 HG SER A 19 12.440 4.697 -12.174 1.00 44.31 H new ATOM 323 N GLU A 20 11.456 9.160 -9.660 1.00 40.53 N ATOM 324 CA GLU A 20 12.128 10.437 -9.448 1.00 52.24 C ATOM 325 C GLU A 20 12.390 10.674 -7.964 1.00 0.30 C ATOM 326 O GLU A 20 13.488 11.065 -7.571 1.00 43.31 O ATOM 327 CB GLU A 20 11.287 11.582 -10.018 1.00 63.23 C ATOM 328 CG GLU A 20 12.076 12.537 -10.898 1.00 63.22 C ATOM 329 CD GLU A 20 11.905 13.986 -10.486 1.00 50.02 C ATOM 330 OE1 GLU A 20 10.961 14.636 -10.983 1.00 33.44 O ATOM 331 OE2 GLU A 20 12.715 14.471 -9.668 1.00 75.34 O ATOM 0 H GLU A 20 10.451 9.233 -9.820 1.00 40.53 H new ATOM 0 HA GLU A 20 13.086 10.405 -9.968 1.00 52.24 H new ATOM 0 HB2 GLU A 20 10.464 11.164 -10.597 1.00 63.23 H new ATOM 0 HB3 GLU A 20 10.845 12.142 -9.194 1.00 63.23 H new ATOM 0 HG2 GLU A 20 13.133 12.274 -10.857 1.00 63.22 H new ATOM 0 HG3 GLU A 20 11.758 12.418 -11.934 1.00 63.22 H new ATOM 338 N GLY A 21 11.372 10.435 -7.143 1.00 75.13 N ATOM 339 CA GLY A 21 11.511 10.628 -5.712 1.00 0.22 C ATOM 340 C GLY A 21 12.191 9.456 -5.032 1.00 50.40 C ATOM 341 O GLY A 21 12.902 9.632 -4.042 1.00 43.03 O ATOM 0 H GLY A 21 10.453 10.111 -7.444 1.00 75.13 H new ATOM 0 HA2 GLY A 21 12.085 11.536 -5.525 1.00 0.22 H new ATOM 0 HA3 GLY A 21 10.525 10.778 -5.271 1.00 0.22 H new ATOM 345 N ILE A 22 11.971 8.258 -5.562 1.00 43.13 N ATOM 346 CA ILE A 22 12.568 7.053 -4.999 1.00 50.15 C ATOM 347 C ILE A 22 14.044 6.946 -5.369 1.00 14.43 C ATOM 348 O ILE A 22 14.813 6.259 -4.699 1.00 23.41 O ATOM 349 CB ILE A 22 11.837 5.786 -5.480 1.00 61.42 C ATOM 350 CG1 ILE A 22 10.369 5.823 -5.051 1.00 10.21 C ATOM 351 CG2 ILE A 22 12.522 4.541 -4.936 1.00 60.22 C ATOM 352 CD1 ILE A 22 10.176 5.760 -3.552 1.00 20.11 C ATOM 0 H ILE A 22 11.384 8.096 -6.380 1.00 43.13 H new ATOM 0 HA ILE A 22 12.472 7.129 -3.916 1.00 50.15 H new ATOM 0 HB ILE A 22 11.877 5.753 -6.569 1.00 61.42 H new ATOM 0 HG12 ILE A 22 9.911 6.737 -5.430 1.00 10.21 H new ATOM 0 HG13 ILE A 22 9.843 4.987 -5.512 1.00 10.21 H new ATOM 0 HG21 ILE A 22 11.994 3.653 -5.285 1.00 60.22 H new ATOM 0 HG22 ILE A 22 13.554 4.511 -5.287 1.00 60.22 H new ATOM 0 HG23 ILE A 22 12.510 4.566 -3.846 1.00 60.22 H new ATOM 0 HD11 ILE A 22 9.111 5.791 -3.321 1.00 20.11 H new ATOM 0 HD12 ILE A 22 10.604 4.834 -3.169 1.00 20.11 H new ATOM 0 HD13 ILE A 22 10.673 6.610 -3.085 1.00 20.11 H new ATOM 364 N ALA A 23 14.431 7.633 -6.438 1.00 45.42 N ATOM 365 CA ALA A 23 15.816 7.619 -6.895 1.00 13.24 C ATOM 366 C ALA A 23 16.715 8.403 -5.945 1.00 20.04 C ATOM 367 O ALA A 23 17.849 8.004 -5.678 1.00 42.22 O ATOM 368 CB ALA A 23 15.913 8.185 -8.304 1.00 12.14 C ATOM 0 H ALA A 23 13.806 8.206 -7.004 1.00 45.42 H new ATOM 0 HA ALA A 23 16.158 6.584 -6.907 1.00 13.24 H new ATOM 0 HB1 ALA A 23 16.952 8.168 -8.632 1.00 12.14 H new ATOM 0 HB2 ALA A 23 15.309 7.581 -8.981 1.00 12.14 H new ATOM 0 HB3 ALA A 23 15.547 9.212 -8.310 1.00 12.14 H new ATOM 374 N ILE A 24 16.202 9.519 -5.438 1.00 22.14 N ATOM 375 CA ILE A 24 16.960 10.358 -4.517 1.00 74.31 C ATOM 376 C ILE A 24 16.732 9.932 -3.071 1.00 35.32 C ATOM 377 O ILE A 24 17.595 10.119 -2.214 1.00 63.34 O ATOM 378 CB ILE A 24 16.582 11.843 -4.669 1.00 1.14 C ATOM 379 CG1 ILE A 24 15.148 12.079 -4.190 1.00 61.20 C ATOM 380 CG2 ILE A 24 16.743 12.286 -6.115 1.00 60.33 C ATOM 381 CD1 ILE A 24 15.064 12.655 -2.794 1.00 31.42 C ATOM 0 H ILE A 24 15.265 9.863 -5.649 1.00 22.14 H new ATOM 0 HA ILE A 24 18.013 10.232 -4.768 1.00 74.31 H new ATOM 0 HB ILE A 24 17.254 12.438 -4.051 1.00 1.14 H new ATOM 0 HG12 ILE A 24 14.649 12.755 -4.884 1.00 61.20 H new ATOM 0 HG13 ILE A 24 14.604 11.135 -4.218 1.00 61.20 H new ATOM 0 HG21 ILE A 24 16.472 13.338 -6.206 1.00 60.33 H new ATOM 0 HG22 ILE A 24 17.780 12.151 -6.424 1.00 60.33 H new ATOM 0 HG23 ILE A 24 16.093 11.688 -6.753 1.00 60.33 H new ATOM 0 HD11 ILE A 24 14.018 12.796 -2.521 1.00 31.42 H new ATOM 0 HD12 ILE A 24 15.534 11.970 -2.089 1.00 31.42 H new ATOM 0 HD13 ILE A 24 15.579 13.615 -2.765 1.00 31.42 H new ATOM 393 N ALA A 25 15.563 9.356 -2.806 1.00 40.44 N ATOM 394 CA ALA A 25 15.223 8.900 -1.465 1.00 35.13 C ATOM 395 C ALA A 25 16.094 7.720 -1.049 1.00 31.42 C ATOM 396 O ALA A 25 16.499 7.613 0.109 1.00 2.01 O ATOM 397 CB ALA A 25 13.750 8.523 -1.393 1.00 63.44 C ATOM 0 H ALA A 25 14.836 9.195 -3.503 1.00 40.44 H new ATOM 0 HA ALA A 25 15.411 9.719 -0.771 1.00 35.13 H new ATOM 0 HB1 ALA A 25 13.510 8.184 -0.385 1.00 63.44 H new ATOM 0 HB2 ALA A 25 13.140 9.392 -1.639 1.00 63.44 H new ATOM 0 HB3 ALA A 25 13.544 7.723 -2.104 1.00 63.44 H new ATOM 403 N ILE A 26 16.377 6.836 -1.999 1.00 65.34 N ATOM 404 CA ILE A 26 17.201 5.663 -1.731 1.00 1.43 C ATOM 405 C ILE A 26 18.682 5.978 -1.915 1.00 12.01 C ATOM 406 O ILE A 26 19.539 5.373 -1.272 1.00 11.24 O ATOM 407 CB ILE A 26 16.820 4.486 -2.647 1.00 61.31 C ATOM 408 CG1 ILE A 26 15.343 4.129 -2.469 1.00 11.43 C ATOM 409 CG2 ILE A 26 17.701 3.280 -2.354 1.00 14.11 C ATOM 410 CD1 ILE A 26 14.954 3.869 -1.030 1.00 54.04 C ATOM 0 H ILE A 26 16.048 6.909 -2.962 1.00 65.34 H new ATOM 0 HA ILE A 26 17.018 5.379 -0.695 1.00 1.43 H new ATOM 0 HB ILE A 26 16.979 4.785 -3.683 1.00 61.31 H new ATOM 0 HG12 ILE A 26 14.731 4.941 -2.861 1.00 11.43 H new ATOM 0 HG13 ILE A 26 15.117 3.244 -3.064 1.00 11.43 H new ATOM 0 HG21 ILE A 26 17.420 2.456 -3.010 1.00 14.11 H new ATOM 0 HG22 ILE A 26 18.745 3.541 -2.527 1.00 14.11 H new ATOM 0 HG23 ILE A 26 17.570 2.978 -1.315 1.00 14.11 H new ATOM 0 HD11 ILE A 26 13.894 3.622 -0.979 1.00 54.04 H new ATOM 0 HD12 ILE A 26 15.540 3.037 -0.639 1.00 54.04 H new ATOM 0 HD13 ILE A 26 15.148 4.761 -0.434 1.00 54.04 H new ATOM 422 N GLN A 27 18.974 6.929 -2.796 1.00 51.21 N ATOM 423 CA GLN A 27 20.352 7.325 -3.064 1.00 35.12 C ATOM 424 C GLN A 27 21.055 7.751 -1.779 1.00 52.04 C ATOM 425 O GLN A 27 22.279 7.681 -1.677 1.00 72.43 O ATOM 426 CB GLN A 27 20.388 8.466 -4.082 1.00 30.10 C ATOM 427 CG GLN A 27 21.778 9.042 -4.301 1.00 72.51 C ATOM 428 CD GLN A 27 21.883 9.840 -5.585 1.00 51.14 C ATOM 429 OE1 GLN A 27 22.074 11.056 -5.560 1.00 14.41 O ATOM 430 NE2 GLN A 27 21.759 9.159 -6.718 1.00 71.33 N ATOM 0 H GLN A 27 18.276 7.440 -3.336 1.00 51.21 H new ATOM 0 HA GLN A 27 20.878 6.464 -3.476 1.00 35.12 H new ATOM 0 HB2 GLN A 27 19.999 8.105 -5.034 1.00 30.10 H new ATOM 0 HB3 GLN A 27 19.723 9.262 -3.747 1.00 30.10 H new ATOM 0 HG2 GLN A 27 22.039 9.682 -3.458 1.00 72.51 H new ATOM 0 HG3 GLN A 27 22.505 8.230 -4.322 1.00 72.51 H new ATOM 0 HE21 GLN A 27 21.601 8.152 -6.693 1.00 71.33 H new ATOM 0 HE22 GLN A 27 21.821 9.643 -7.614 1.00 71.33 H new ATOM 439 N GLY A 28 20.272 8.194 -0.800 1.00 54.14 N ATOM 440 CA GLY A 28 20.837 8.626 0.464 1.00 24.34 C ATOM 441 C GLY A 28 20.169 7.965 1.654 1.00 41.31 C ATOM 442 O GLY A 28 20.189 8.500 2.762 1.00 64.51 O ATOM 0 H GLY A 28 19.256 8.261 -0.860 1.00 54.14 H new ATOM 0 HA2 GLY A 28 21.903 8.400 0.478 1.00 24.34 H new ATOM 0 HA3 GLY A 28 20.739 9.708 0.551 1.00 24.34 H new ATOM 446 N GLY A 29 19.573 6.799 1.424 1.00 51.20 N ATOM 447 CA GLY A 29 18.902 6.085 2.495 1.00 41.24 C ATOM 448 C GLY A 29 19.871 5.337 3.388 1.00 30.24 C ATOM 449 O GLY A 29 20.151 5.745 4.516 1.00 72.12 O ATOM 0 H GLY A 29 19.543 6.336 0.516 1.00 51.20 H new ATOM 0 HA2 GLY A 29 18.330 6.792 3.096 1.00 41.24 H new ATOM 0 HA3 GLY A 29 18.189 5.380 2.067 1.00 41.24 H new ATOM 453 N PRO A 30 20.400 4.212 2.884 1.00 51.24 N ATOM 454 CA PRO A 30 21.350 3.381 3.628 1.00 21.33 C ATOM 455 C PRO A 30 22.705 4.059 3.797 1.00 65.20 C ATOM 456 O PRO A 30 23.440 3.772 4.742 1.00 23.31 O ATOM 457 CB PRO A 30 21.483 2.128 2.758 1.00 4.41 C ATOM 458 CG PRO A 30 21.144 2.586 1.382 1.00 61.25 C ATOM 459 CD PRO A 30 20.111 3.666 1.547 1.00 43.11 C ATOM 0 HA PRO A 30 21.006 3.178 4.642 1.00 21.33 H new ATOM 0 HB2 PRO A 30 22.493 1.720 2.802 1.00 4.41 H new ATOM 0 HB3 PRO A 30 20.807 1.341 3.091 1.00 4.41 H new ATOM 0 HG2 PRO A 30 22.027 2.966 0.869 1.00 61.25 H new ATOM 0 HG3 PRO A 30 20.756 1.763 0.782 1.00 61.25 H new ATOM 0 HD2 PRO A 30 20.200 4.429 0.773 1.00 43.11 H new ATOM 0 HD3 PRO A 30 19.099 3.267 1.486 1.00 43.11 H new ATOM 467 N ARG A 31 23.030 4.960 2.875 1.00 21.34 N ATOM 468 CA ARG A 31 24.298 5.678 2.922 1.00 11.04 C ATOM 469 C ARG A 31 24.337 6.636 4.110 1.00 75.52 C ATOM 470 O ARG A 31 24.765 6.267 5.203 1.00 23.33 O ATOM 471 CB ARG A 31 24.518 6.453 1.622 1.00 61.54 C ATOM 472 CG ARG A 31 25.983 6.701 1.302 1.00 50.54 C ATOM 473 CD ARG A 31 26.349 6.175 -0.077 1.00 42.33 C ATOM 474 NE ARG A 31 26.550 4.729 -0.076 1.00 33.34 N ATOM 475 CZ ARG A 31 27.611 4.135 0.458 1.00 63.41 C ATOM 476 NH1 ARG A 31 28.563 4.859 1.030 1.00 11.11 N ATOM 477 NH2 ARG A 31 27.722 2.813 0.420 1.00 22.22 N ATOM 0 H ARG A 31 22.433 5.210 2.087 1.00 21.34 H new ATOM 0 HA ARG A 31 25.097 4.946 3.041 1.00 11.04 H new ATOM 0 HB2 ARG A 31 24.063 5.902 0.799 1.00 61.54 H new ATOM 0 HB3 ARG A 31 24.002 7.411 1.688 1.00 61.54 H new ATOM 0 HG2 ARG A 31 26.192 7.770 1.352 1.00 50.54 H new ATOM 0 HG3 ARG A 31 26.607 6.219 2.054 1.00 50.54 H new ATOM 0 HD2 ARG A 31 25.559 6.431 -0.784 1.00 42.33 H new ATOM 0 HD3 ARG A 31 27.258 6.667 -0.423 1.00 42.33 H new ATOM 0 HE ARG A 31 25.836 4.143 -0.509 1.00 33.34 H new ATOM 0 HH11 ARG A 31 28.482 5.875 1.061 1.00 11.11 H new ATOM 0 HH12 ARG A 31 29.377 4.400 1.439 1.00 11.11 H new ATOM 0 HH21 ARG A 31 26.992 2.252 -0.020 1.00 22.22 H new ATOM 0 HH22 ARG A 31 28.537 2.358 0.830 1.00 22.22 H new TER 491 ARG A 31