USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 34:sc= 0.785 USER MOD Single : A 4 SER OG : rot 94:sc= 0.181 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 171:sc= -0.689 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=-0.024) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= -0.431 (180deg=-0.609) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0299) USER MOD Single : A 19 SER OG : rot -38:sc= 0.884 USER MOD Single : A 27 GLN :FLIP amide:sc= 1.12 F(o=-0.37,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.928 -2.136 -19.324 1.00 73.13 N ATOM 2 CA SER A 1 -8.003 -3.069 -19.642 1.00 51.25 C ATOM 3 C SER A 1 -7.987 -4.261 -18.690 1.00 55.14 C ATOM 4 O SER A 1 -7.082 -5.093 -18.735 1.00 65.15 O ATOM 5 CB SER A 1 -7.875 -3.554 -21.088 1.00 23.14 C ATOM 6 OG SER A 1 -6.649 -4.236 -21.290 1.00 2.33 O ATOM 0 H1 SER A 1 -6.958 -1.333 -19.984 1.00 73.13 H new ATOM 0 H2 SER A 1 -7.046 -1.789 -18.351 1.00 73.13 H new ATOM 0 H3 SER A 1 -6.012 -2.620 -19.410 1.00 73.13 H new ATOM 0 HA SER A 1 -8.952 -2.546 -19.525 1.00 51.25 H new ATOM 0 HB2 SER A 1 -8.707 -4.216 -21.328 1.00 23.14 H new ATOM 0 HB3 SER A 1 -7.938 -2.704 -21.767 1.00 23.14 H new ATOM 0 HG SER A 1 -6.409 -4.725 -20.475 1.00 2.33 H new ATOM 12 N TRP A 2 -8.996 -4.336 -17.830 1.00 13.50 N ATOM 13 CA TRP A 2 -9.099 -5.425 -16.866 1.00 75.42 C ATOM 14 C TRP A 2 -7.926 -5.405 -15.893 1.00 44.15 C ATOM 15 O TRP A 2 -7.538 -6.440 -15.351 1.00 31.54 O ATOM 16 CB TRP A 2 -9.154 -6.771 -17.591 1.00 64.21 C ATOM 17 CG TRP A 2 -10.150 -7.724 -17.002 1.00 42.40 C ATOM 18 CD1 TRP A 2 -9.880 -8.830 -16.248 1.00 5.30 C ATOM 19 CD2 TRP A 2 -11.575 -7.655 -17.120 1.00 40.43 C ATOM 20 NE1 TRP A 2 -11.051 -9.453 -15.890 1.00 40.44 N ATOM 21 CE2 TRP A 2 -12.105 -8.751 -16.412 1.00 53.13 C ATOM 22 CE3 TRP A 2 -12.455 -6.773 -17.753 1.00 42.35 C ATOM 23 CZ2 TRP A 2 -13.475 -8.987 -16.323 1.00 5.33 C ATOM 24 CZ3 TRP A 2 -13.813 -7.008 -17.664 1.00 34.32 C ATOM 25 CH2 TRP A 2 -14.313 -8.107 -16.952 1.00 62.33 C ATOM 0 H TRP A 2 -9.754 -3.656 -17.781 1.00 13.50 H new ATOM 0 HA TRP A 2 -10.019 -5.288 -16.298 1.00 75.42 H new ATOM 0 HB2 TRP A 2 -9.401 -6.601 -18.639 1.00 64.21 H new ATOM 0 HB3 TRP A 2 -8.165 -7.229 -17.567 1.00 64.21 H new ATOM 0 HD1 TRP A 2 -8.891 -9.166 -15.973 1.00 5.30 H new ATOM 0 HE1 TRP A 2 -11.124 -10.300 -15.327 1.00 40.44 H new ATOM 0 HE3 TRP A 2 -12.080 -5.922 -18.302 1.00 42.35 H new ATOM 0 HZ2 TRP A 2 -13.862 -9.835 -15.777 1.00 5.33 H new ATOM 0 HZ3 TRP A 2 -14.501 -6.333 -18.151 1.00 34.32 H new ATOM 0 HH2 TRP A 2 -15.380 -8.262 -16.899 1.00 62.33 H new ATOM 36 N LEU A 3 -7.363 -4.221 -15.677 1.00 31.12 N ATOM 37 CA LEU A 3 -6.232 -4.066 -14.768 1.00 74.11 C ATOM 38 C LEU A 3 -4.979 -4.720 -15.341 1.00 75.43 C ATOM 39 O LEU A 3 -4.070 -4.037 -15.811 1.00 61.13 O ATOM 40 CB LEU A 3 -6.562 -4.676 -13.404 1.00 44.33 C ATOM 41 CG LEU A 3 -6.608 -3.701 -12.227 1.00 23.10 C ATOM 42 CD1 LEU A 3 -7.787 -2.751 -12.367 1.00 5.43 C ATOM 43 CD2 LEU A 3 -6.685 -4.459 -10.910 1.00 23.32 C ATOM 0 H LEU A 3 -7.671 -3.355 -16.119 1.00 31.12 H new ATOM 0 HA LEU A 3 -6.039 -3.000 -14.646 1.00 74.11 H new ATOM 0 HB2 LEU A 3 -7.529 -5.174 -13.475 1.00 44.33 H new ATOM 0 HB3 LEU A 3 -5.822 -5.446 -13.184 1.00 44.33 H new ATOM 0 HG LEU A 3 -5.691 -3.112 -12.231 1.00 23.10 H new ATOM 0 HD11 LEU A 3 -7.804 -2.065 -11.520 1.00 5.43 H new ATOM 0 HD12 LEU A 3 -7.689 -2.184 -13.292 1.00 5.43 H new ATOM 0 HD13 LEU A 3 -8.715 -3.323 -12.389 1.00 5.43 H new ATOM 0 HD21 LEU A 3 -6.717 -3.749 -10.083 1.00 23.32 H new ATOM 0 HD22 LEU A 3 -7.585 -5.073 -10.896 1.00 23.32 H new ATOM 0 HD23 LEU A 3 -5.808 -5.098 -10.806 1.00 23.32 H new ATOM 55 N SER A 4 -4.940 -6.048 -15.301 1.00 33.42 N ATOM 56 CA SER A 4 -3.798 -6.795 -15.815 1.00 32.53 C ATOM 57 C SER A 4 -2.515 -6.388 -15.097 1.00 32.55 C ATOM 58 O SER A 4 -1.429 -6.420 -15.675 1.00 23.41 O ATOM 59 CB SER A 4 -3.648 -6.567 -17.320 1.00 31.00 C ATOM 60 OG SER A 4 -4.764 -7.079 -18.027 1.00 54.43 O ATOM 0 H SER A 4 -5.686 -6.629 -14.918 1.00 33.42 H new ATOM 0 HA SER A 4 -3.976 -7.855 -15.631 1.00 32.53 H new ATOM 0 HB2 SER A 4 -3.544 -5.501 -17.521 1.00 31.00 H new ATOM 0 HB3 SER A 4 -2.737 -7.048 -17.675 1.00 31.00 H new ATOM 0 HG SER A 4 -5.419 -6.363 -18.168 1.00 54.43 H new ATOM 66 N LYS A 5 -2.649 -6.006 -13.831 1.00 41.53 N ATOM 67 CA LYS A 5 -1.502 -5.593 -13.031 1.00 11.20 C ATOM 68 C LYS A 5 -0.443 -6.690 -12.992 1.00 1.23 C ATOM 69 O LYS A 5 -0.682 -7.780 -12.472 1.00 71.41 O ATOM 70 CB LYS A 5 -1.945 -5.246 -11.608 1.00 35.11 C ATOM 71 CG LYS A 5 -2.679 -6.376 -10.907 1.00 74.21 C ATOM 72 CD LYS A 5 -3.763 -5.848 -9.982 1.00 72.32 C ATOM 73 CE LYS A 5 -3.235 -5.628 -8.573 1.00 22.30 C ATOM 74 NZ LYS A 5 -4.106 -6.267 -7.548 1.00 0.11 N ATOM 0 H LYS A 5 -3.541 -5.974 -13.337 1.00 41.53 H new ATOM 0 HA LYS A 5 -1.066 -4.708 -13.495 1.00 11.20 H new ATOM 0 HB2 LYS A 5 -1.069 -4.973 -11.020 1.00 35.11 H new ATOM 0 HB3 LYS A 5 -2.592 -4.369 -11.641 1.00 35.11 H new ATOM 0 HG2 LYS A 5 -3.124 -7.038 -11.650 1.00 74.21 H new ATOM 0 HG3 LYS A 5 -1.969 -6.972 -10.334 1.00 74.21 H new ATOM 0 HD2 LYS A 5 -4.154 -4.910 -10.376 1.00 72.32 H new ATOM 0 HD3 LYS A 5 -4.594 -6.553 -9.954 1.00 72.32 H new ATOM 0 HE2 LYS A 5 -2.226 -6.033 -8.496 1.00 22.30 H new ATOM 0 HE3 LYS A 5 -3.165 -4.559 -8.374 1.00 22.30 H new ATOM 0 HZ1 LYS A 5 -3.712 -6.094 -6.601 1.00 0.11 H new ATOM 0 HZ2 LYS A 5 -5.062 -5.862 -7.604 1.00 0.11 H new ATOM 0 HZ3 LYS A 5 -4.153 -7.291 -7.722 1.00 0.11 H new ATOM 88 N THR A 6 0.730 -6.394 -13.543 1.00 40.22 N ATOM 89 CA THR A 6 1.826 -7.354 -13.571 1.00 33.42 C ATOM 90 C THR A 6 3.024 -6.845 -12.777 1.00 75.13 C ATOM 91 O THR A 6 3.828 -7.631 -12.278 1.00 4.43 O ATOM 92 CB THR A 6 2.271 -7.657 -15.014 1.00 4.11 C ATOM 93 OG1 THR A 6 3.404 -8.533 -15.003 1.00 73.43 O ATOM 94 CG2 THR A 6 2.624 -6.374 -15.752 1.00 13.04 C ATOM 0 H THR A 6 0.945 -5.496 -13.976 1.00 40.22 H new ATOM 0 HA THR A 6 1.454 -8.271 -13.114 1.00 33.42 H new ATOM 0 HB THR A 6 1.443 -8.140 -15.532 1.00 4.11 H new ATOM 0 HG1 THR A 6 3.592 -8.837 -15.916 1.00 73.43 H new ATOM 0 HG21 THR A 6 2.935 -6.613 -16.769 1.00 13.04 H new ATOM 0 HG22 THR A 6 1.752 -5.721 -15.784 1.00 13.04 H new ATOM 0 HG23 THR A 6 3.438 -5.868 -15.233 1.00 13.04 H new ATOM 102 N ALA A 7 3.135 -5.526 -12.665 1.00 0.44 N ATOM 103 CA ALA A 7 4.234 -4.912 -11.929 1.00 54.20 C ATOM 104 C ALA A 7 5.574 -5.211 -12.593 1.00 35.25 C ATOM 105 O ALA A 7 6.617 -5.205 -11.939 1.00 40.11 O ATOM 106 CB ALA A 7 4.237 -5.395 -10.486 1.00 43.41 C ATOM 0 H ALA A 7 2.478 -4.862 -13.074 1.00 0.44 H new ATOM 0 HA ALA A 7 4.087 -3.832 -11.938 1.00 54.20 H new ATOM 0 HB1 ALA A 7 5.062 -4.929 -9.948 1.00 43.41 H new ATOM 0 HB2 ALA A 7 3.295 -5.124 -10.010 1.00 43.41 H new ATOM 0 HB3 ALA A 7 4.356 -6.478 -10.465 1.00 43.41 H new ATOM 112 N LYS A 8 5.538 -5.474 -13.894 1.00 61.05 N ATOM 113 CA LYS A 8 6.750 -5.776 -14.648 1.00 15.41 C ATOM 114 C LYS A 8 7.812 -4.705 -14.421 1.00 50.11 C ATOM 115 O LYS A 8 9.010 -4.976 -14.505 1.00 71.42 O ATOM 116 CB LYS A 8 6.432 -5.886 -16.141 1.00 20.12 C ATOM 117 CG LYS A 8 6.045 -7.288 -16.578 1.00 72.12 C ATOM 118 CD LYS A 8 5.354 -7.279 -17.932 1.00 21.24 C ATOM 119 CE LYS A 8 5.976 -8.291 -18.882 1.00 5.13 C ATOM 120 NZ LYS A 8 5.298 -9.614 -18.805 1.00 30.32 N ATOM 0 H LYS A 8 4.683 -5.484 -14.449 1.00 61.05 H new ATOM 0 HA LYS A 8 7.140 -6.731 -14.295 1.00 15.41 H new ATOM 0 HB2 LYS A 8 5.619 -5.202 -16.382 1.00 20.12 H new ATOM 0 HB3 LYS A 8 7.301 -5.563 -16.714 1.00 20.12 H new ATOM 0 HG2 LYS A 8 6.936 -7.914 -16.627 1.00 72.12 H new ATOM 0 HG3 LYS A 8 5.384 -7.733 -15.834 1.00 72.12 H new ATOM 0 HD2 LYS A 8 4.295 -7.503 -17.803 1.00 21.24 H new ATOM 0 HD3 LYS A 8 5.418 -6.282 -18.368 1.00 21.24 H new ATOM 0 HE2 LYS A 8 5.920 -7.913 -19.903 1.00 5.13 H new ATOM 0 HE3 LYS A 8 7.033 -8.410 -18.644 1.00 5.13 H new ATOM 0 HZ1 LYS A 8 5.751 -10.275 -19.467 1.00 30.32 H new ATOM 0 HZ2 LYS A 8 5.373 -9.987 -17.837 1.00 30.32 H new ATOM 0 HZ3 LYS A 8 4.295 -9.505 -19.057 1.00 30.32 H new ATOM 134 N LYS A 9 7.366 -3.487 -14.132 1.00 31.21 N ATOM 135 CA LYS A 9 8.278 -2.375 -13.890 1.00 34.31 C ATOM 136 C LYS A 9 7.507 -1.102 -13.556 1.00 75.23 C ATOM 137 O LYS A 9 7.886 -0.007 -13.974 1.00 33.11 O ATOM 138 CB LYS A 9 9.165 -2.141 -15.114 1.00 50.35 C ATOM 139 CG LYS A 9 8.391 -2.046 -16.418 1.00 15.44 C ATOM 140 CD LYS A 9 8.807 -3.132 -17.394 1.00 70.44 C ATOM 141 CE LYS A 9 7.968 -3.093 -18.663 1.00 5.02 C ATOM 142 NZ LYS A 9 8.788 -2.754 -19.859 1.00 71.21 N ATOM 0 H LYS A 9 6.378 -3.245 -14.060 1.00 31.21 H new ATOM 0 HA LYS A 9 8.907 -2.632 -13.037 1.00 34.31 H new ATOM 0 HB2 LYS A 9 9.732 -1.221 -14.970 1.00 50.35 H new ATOM 0 HB3 LYS A 9 9.888 -2.953 -15.189 1.00 50.35 H new ATOM 0 HG2 LYS A 9 7.323 -2.128 -16.215 1.00 15.44 H new ATOM 0 HG3 LYS A 9 8.556 -1.068 -16.869 1.00 15.44 H new ATOM 0 HD2 LYS A 9 9.860 -3.010 -17.649 1.00 70.44 H new ATOM 0 HD3 LYS A 9 8.705 -4.108 -16.919 1.00 70.44 H new ATOM 0 HE2 LYS A 9 7.490 -4.061 -18.813 1.00 5.02 H new ATOM 0 HE3 LYS A 9 7.171 -2.358 -18.549 1.00 5.02 H new ATOM 0 HZ1 LYS A 9 8.181 -2.737 -20.703 1.00 71.21 H new ATOM 0 HZ2 LYS A 9 9.224 -1.819 -19.727 1.00 71.21 H new ATOM 0 HZ3 LYS A 9 9.533 -3.469 -19.983 1.00 71.21 H new ATOM 156 N LEU A 10 6.424 -1.252 -12.801 1.00 22.41 N ATOM 157 CA LEU A 10 5.600 -0.114 -12.409 1.00 44.25 C ATOM 158 C LEU A 10 5.209 -0.205 -10.938 1.00 72.31 C ATOM 159 O LEU A 10 5.244 0.789 -10.214 1.00 40.12 O ATOM 160 CB LEU A 10 4.344 -0.045 -13.280 1.00 4.10 C ATOM 161 CG LEU A 10 3.704 -1.385 -13.641 1.00 72.44 C ATOM 162 CD1 LEU A 10 2.200 -1.336 -13.419 1.00 42.20 C ATOM 163 CD2 LEU A 10 4.020 -1.756 -15.083 1.00 54.12 C ATOM 0 H LEU A 10 6.096 -2.151 -12.448 1.00 22.41 H new ATOM 0 HA LEU A 10 6.185 0.794 -12.554 1.00 44.25 H new ATOM 0 HB2 LEU A 10 3.601 0.562 -12.764 1.00 4.10 H new ATOM 0 HB3 LEU A 10 4.595 0.476 -14.204 1.00 4.10 H new ATOM 0 HG LEU A 10 4.122 -2.152 -12.989 1.00 72.44 H new ATOM 0 HD11 LEU A 10 1.762 -2.299 -13.681 1.00 42.20 H new ATOM 0 HD12 LEU A 10 1.994 -1.117 -12.371 1.00 42.20 H new ATOM 0 HD13 LEU A 10 1.765 -0.557 -14.045 1.00 42.20 H new ATOM 0 HD21 LEU A 10 3.556 -2.713 -15.322 1.00 54.12 H new ATOM 0 HD22 LEU A 10 3.631 -0.987 -15.750 1.00 54.12 H new ATOM 0 HD23 LEU A 10 5.100 -1.834 -15.210 1.00 54.12 H new ATOM 175 N GLU A 11 4.838 -1.406 -10.503 1.00 51.51 N ATOM 176 CA GLU A 11 4.441 -1.626 -9.117 1.00 63.14 C ATOM 177 C GLU A 11 3.325 -0.668 -8.712 1.00 11.01 C ATOM 178 O GLU A 11 2.799 0.074 -9.540 1.00 13.33 O ATOM 179 CB GLU A 11 5.642 -1.451 -8.186 1.00 4.42 C ATOM 180 CG GLU A 11 6.004 -2.709 -7.416 1.00 23.44 C ATOM 181 CD GLU A 11 5.230 -2.843 -6.119 1.00 2.44 C ATOM 182 OE1 GLU A 11 4.840 -1.800 -5.551 1.00 64.34 O ATOM 183 OE2 GLU A 11 5.014 -3.988 -5.671 1.00 4.13 O ATOM 0 H GLU A 11 4.804 -2.240 -11.090 1.00 51.51 H new ATOM 0 HA GLU A 11 4.069 -2.647 -9.030 1.00 63.14 H new ATOM 0 HB2 GLU A 11 6.504 -1.135 -8.774 1.00 4.42 H new ATOM 0 HB3 GLU A 11 5.428 -0.651 -7.478 1.00 4.42 H new ATOM 0 HG2 GLU A 11 5.812 -3.581 -8.041 1.00 23.44 H new ATOM 0 HG3 GLU A 11 7.072 -2.702 -7.198 1.00 23.44 H new ATOM 190 N ASN A 12 2.969 -0.692 -7.432 1.00 11.45 N ATOM 191 CA ASN A 12 1.914 0.174 -6.915 1.00 64.44 C ATOM 192 C ASN A 12 2.505 1.417 -6.258 1.00 15.42 C ATOM 193 O ASN A 12 1.909 2.494 -6.296 1.00 42.12 O ATOM 194 CB ASN A 12 1.049 -0.587 -5.909 1.00 32.11 C ATOM 195 CG ASN A 12 0.403 -1.817 -6.516 1.00 35.52 C ATOM 196 OD1 ASN A 12 -0.228 -1.745 -7.571 1.00 1.33 O ATOM 197 ND2 ASN A 12 0.557 -2.956 -5.850 1.00 13.01 N ATOM 0 H ASN A 12 3.395 -1.301 -6.733 1.00 11.45 H new ATOM 0 HA ASN A 12 1.292 0.489 -7.753 1.00 64.44 H new ATOM 0 HB2 ASN A 12 1.662 -0.884 -5.058 1.00 32.11 H new ATOM 0 HB3 ASN A 12 0.273 0.076 -5.526 1.00 32.11 H new ATOM 0 HD21 ASN A 12 0.144 -3.817 -6.209 1.00 13.01 H new ATOM 0 HD22 ASN A 12 1.088 -2.970 -4.979 1.00 13.01 H new ATOM 204 N SER A 13 3.679 1.261 -5.655 1.00 71.12 N ATOM 205 CA SER A 13 4.349 2.370 -4.986 1.00 53.02 C ATOM 206 C SER A 13 5.681 1.922 -4.394 1.00 4.22 C ATOM 207 O SER A 13 6.105 2.414 -3.348 1.00 33.50 O ATOM 208 CB SER A 13 3.455 2.943 -3.885 1.00 0.53 C ATOM 209 OG SER A 13 3.447 4.360 -3.920 1.00 42.12 O ATOM 0 H SER A 13 4.186 0.377 -5.616 1.00 71.12 H new ATOM 0 HA SER A 13 4.543 3.146 -5.727 1.00 53.02 H new ATOM 0 HB2 SER A 13 2.439 2.567 -4.005 1.00 0.53 H new ATOM 0 HB3 SER A 13 3.808 2.602 -2.912 1.00 0.53 H new ATOM 0 HG SER A 13 2.867 4.702 -3.208 1.00 42.12 H new ATOM 215 N ALA A 14 6.338 0.986 -5.071 1.00 32.31 N ATOM 216 CA ALA A 14 7.623 0.472 -4.614 1.00 1.11 C ATOM 217 C ALA A 14 8.772 1.335 -5.125 1.00 61.42 C ATOM 218 O ALA A 14 9.825 1.423 -4.493 1.00 12.41 O ATOM 219 CB ALA A 14 7.804 -0.971 -5.061 1.00 41.24 C ATOM 0 H ALA A 14 6.001 0.568 -5.938 1.00 32.31 H new ATOM 0 HA ALA A 14 7.634 0.507 -3.525 1.00 1.11 H new ATOM 0 HB1 ALA A 14 8.768 -1.342 -4.713 1.00 41.24 H new ATOM 0 HB2 ALA A 14 7.006 -1.584 -4.642 1.00 41.24 H new ATOM 0 HB3 ALA A 14 7.767 -1.022 -6.149 1.00 41.24 H new ATOM 225 N LYS A 15 8.564 1.969 -6.274 1.00 71.21 N ATOM 226 CA LYS A 15 9.582 2.825 -6.871 1.00 54.32 C ATOM 227 C LYS A 15 9.490 4.245 -6.320 1.00 23.55 C ATOM 228 O LYS A 15 10.462 4.999 -6.355 1.00 42.53 O ATOM 229 CB LYS A 15 9.429 2.848 -8.394 1.00 24.22 C ATOM 230 CG LYS A 15 8.281 3.717 -8.878 1.00 25.15 C ATOM 231 CD LYS A 15 6.960 2.969 -8.835 1.00 75.23 C ATOM 232 CE LYS A 15 6.018 3.559 -7.796 1.00 63.52 C ATOM 233 NZ LYS A 15 4.591 3.425 -8.201 1.00 45.41 N ATOM 0 H LYS A 15 7.699 1.906 -6.811 1.00 71.21 H new ATOM 0 HA LYS A 15 10.560 2.417 -6.616 1.00 54.32 H new ATOM 0 HB2 LYS A 15 10.357 3.207 -8.838 1.00 24.22 H new ATOM 0 HB3 LYS A 15 9.278 1.829 -8.751 1.00 24.22 H new ATOM 0 HG2 LYS A 15 8.214 4.611 -8.259 1.00 25.15 H new ATOM 0 HG3 LYS A 15 8.479 4.049 -9.897 1.00 25.15 H new ATOM 0 HD2 LYS A 15 6.488 3.005 -9.817 1.00 75.23 H new ATOM 0 HD3 LYS A 15 7.143 1.919 -8.607 1.00 75.23 H new ATOM 0 HE2 LYS A 15 6.173 3.059 -6.840 1.00 63.52 H new ATOM 0 HE3 LYS A 15 6.256 4.612 -7.647 1.00 63.52 H new ATOM 0 HZ1 LYS A 15 3.999 4.023 -7.590 1.00 45.41 H new ATOM 0 HZ2 LYS A 15 4.481 3.726 -9.191 1.00 45.41 H new ATOM 0 HZ3 LYS A 15 4.295 2.433 -8.106 1.00 45.41 H new ATOM 247 N LYS A 16 8.317 4.601 -5.808 1.00 51.33 N ATOM 248 CA LYS A 16 8.099 5.929 -5.246 1.00 74.20 C ATOM 249 C LYS A 16 8.555 5.986 -3.792 1.00 24.42 C ATOM 250 O LYS A 16 8.988 7.032 -3.308 1.00 22.41 O ATOM 251 CB LYS A 16 6.619 6.309 -5.342 1.00 63.13 C ATOM 252 CG LYS A 16 6.369 7.582 -6.132 1.00 14.02 C ATOM 253 CD LYS A 16 6.806 7.435 -7.580 1.00 13.53 C ATOM 254 CE LYS A 16 7.685 8.597 -8.017 1.00 23.13 C ATOM 255 NZ LYS A 16 6.964 9.898 -7.942 1.00 70.42 N ATOM 0 H LYS A 16 7.502 3.988 -5.771 1.00 51.33 H new ATOM 0 HA LYS A 16 8.690 6.641 -5.822 1.00 74.20 H new ATOM 0 HB2 LYS A 16 6.071 5.489 -5.807 1.00 63.13 H new ATOM 0 HB3 LYS A 16 6.218 6.431 -4.336 1.00 63.13 H new ATOM 0 HG2 LYS A 16 5.309 7.832 -6.095 1.00 14.02 H new ATOM 0 HG3 LYS A 16 6.908 8.409 -5.671 1.00 14.02 H new ATOM 0 HD2 LYS A 16 7.350 6.499 -7.704 1.00 13.53 H new ATOM 0 HD3 LYS A 16 5.927 7.380 -8.223 1.00 13.53 H new ATOM 0 HE2 LYS A 16 8.573 8.637 -7.386 1.00 23.13 H new ATOM 0 HE3 LYS A 16 8.027 8.430 -9.038 1.00 23.13 H new ATOM 0 HZ1 LYS A 16 7.532 10.637 -8.404 1.00 70.42 H new ATOM 0 HZ2 LYS A 16 6.046 9.815 -8.424 1.00 70.42 H new ATOM 0 HZ3 LYS A 16 6.809 10.152 -6.945 1.00 70.42 H new ATOM 269 N ARG A 17 8.457 4.855 -3.101 1.00 23.41 N ATOM 270 CA ARG A 17 8.861 4.776 -1.702 1.00 52.41 C ATOM 271 C ARG A 17 10.381 4.727 -1.577 1.00 33.13 C ATOM 272 O ARG A 17 10.945 5.168 -0.575 1.00 63.11 O ATOM 273 CB ARG A 17 8.243 3.544 -1.039 1.00 63.32 C ATOM 274 CG ARG A 17 8.950 2.245 -1.391 1.00 73.32 C ATOM 275 CD ARG A 17 8.099 1.035 -1.037 1.00 63.35 C ATOM 276 NE ARG A 17 7.839 0.949 0.397 1.00 0.10 N ATOM 277 CZ ARG A 17 7.092 0.002 0.953 1.00 24.42 C ATOM 278 NH1 ARG A 17 6.536 -0.936 0.199 1.00 34.33 N ATOM 279 NH2 ARG A 17 6.902 -0.009 2.266 1.00 32.33 N ATOM 0 H ARG A 17 8.101 3.980 -3.487 1.00 23.41 H new ATOM 0 HA ARG A 17 8.501 5.671 -1.195 1.00 52.41 H new ATOM 0 HB2 ARG A 17 8.261 3.676 0.043 1.00 63.32 H new ATOM 0 HB3 ARG A 17 7.196 3.470 -1.334 1.00 63.32 H new ATOM 0 HG2 ARG A 17 9.179 2.231 -2.457 1.00 73.32 H new ATOM 0 HG3 ARG A 17 9.900 2.191 -0.860 1.00 73.32 H new ATOM 0 HD2 ARG A 17 7.152 1.088 -1.574 1.00 63.35 H new ATOM 0 HD3 ARG A 17 8.603 0.128 -1.369 1.00 63.35 H new ATOM 0 HE ARG A 17 8.254 1.655 1.005 1.00 0.10 H new ATOM 0 HH11 ARG A 17 6.681 -0.932 -0.811 1.00 34.33 H new ATOM 0 HH12 ARG A 17 5.963 -1.662 0.628 1.00 34.33 H new ATOM 0 HH21 ARG A 17 7.330 0.710 2.849 1.00 32.33 H new ATOM 0 HH22 ARG A 17 6.328 -0.737 2.692 1.00 32.33 H new ATOM 293 N ILE A 18 11.036 4.187 -2.599 1.00 2.33 N ATOM 294 CA ILE A 18 12.490 4.081 -2.603 1.00 30.13 C ATOM 295 C ILE A 18 13.133 5.360 -3.128 1.00 63.20 C ATOM 296 O ILE A 18 14.265 5.689 -2.773 1.00 21.31 O ATOM 297 CB ILE A 18 12.965 2.892 -3.458 1.00 61.31 C ATOM 298 CG1 ILE A 18 12.607 3.118 -4.928 1.00 61.35 C ATOM 299 CG2 ILE A 18 12.351 1.596 -2.951 1.00 73.50 C ATOM 300 CD1 ILE A 18 13.152 2.053 -5.854 1.00 24.42 C ATOM 0 H ILE A 18 10.583 3.816 -3.435 1.00 2.33 H new ATOM 0 HA ILE A 18 12.798 3.921 -1.570 1.00 30.13 H new ATOM 0 HB ILE A 18 14.049 2.814 -3.375 1.00 61.31 H new ATOM 0 HG12 ILE A 18 11.522 3.154 -5.028 1.00 61.35 H new ATOM 0 HG13 ILE A 18 12.988 4.090 -5.241 1.00 61.35 H new ATOM 0 HG21 ILE A 18 12.696 0.765 -3.566 1.00 73.50 H new ATOM 0 HG22 ILE A 18 12.651 1.431 -1.916 1.00 73.50 H new ATOM 0 HG23 ILE A 18 11.264 1.662 -3.007 1.00 73.50 H new ATOM 0 HD11 ILE A 18 12.859 2.278 -6.880 1.00 24.42 H new ATOM 0 HD12 ILE A 18 14.240 2.031 -5.784 1.00 24.42 H new ATOM 0 HD13 ILE A 18 12.750 1.081 -5.567 1.00 24.42 H new ATOM 312 N SER A 19 12.403 6.078 -3.975 1.00 0.42 N ATOM 313 CA SER A 19 12.903 7.321 -4.551 1.00 50.12 C ATOM 314 C SER A 19 13.121 8.373 -3.468 1.00 55.31 C ATOM 315 O SER A 19 13.778 9.388 -3.697 1.00 70.14 O ATOM 316 CB SER A 19 11.926 7.850 -5.603 1.00 35.33 C ATOM 317 OG SER A 19 10.687 8.206 -5.014 1.00 74.32 O ATOM 0 H SER A 19 11.464 5.821 -4.278 1.00 0.42 H new ATOM 0 HA SER A 19 13.861 7.112 -5.028 1.00 50.12 H new ATOM 0 HB2 SER A 19 12.358 8.718 -6.102 1.00 35.33 H new ATOM 0 HB3 SER A 19 11.764 7.091 -6.368 1.00 35.33 H new ATOM 0 HG SER A 19 10.460 7.559 -4.314 1.00 74.32 H new ATOM 323 N GLU A 20 12.563 8.123 -2.288 1.00 30.44 N ATOM 324 CA GLU A 20 12.695 9.049 -1.169 1.00 21.40 C ATOM 325 C GLU A 20 13.989 8.793 -0.401 1.00 51.12 C ATOM 326 O GLU A 20 14.733 9.722 -0.091 1.00 0.35 O ATOM 327 CB GLU A 20 11.496 8.920 -0.227 1.00 23.20 C ATOM 328 CG GLU A 20 10.938 10.256 0.234 1.00 60.31 C ATOM 329 CD GLU A 20 10.722 10.311 1.734 1.00 51.53 C ATOM 330 OE1 GLU A 20 9.841 9.581 2.234 1.00 4.45 O ATOM 331 OE2 GLU A 20 11.434 11.086 2.407 1.00 64.23 O ATOM 0 H GLU A 20 12.015 7.287 -2.082 1.00 30.44 H new ATOM 0 HA GLU A 20 12.725 10.062 -1.570 1.00 21.40 H new ATOM 0 HB2 GLU A 20 10.708 8.361 -0.731 1.00 23.20 H new ATOM 0 HB3 GLU A 20 11.792 8.338 0.646 1.00 23.20 H new ATOM 0 HG2 GLU A 20 11.622 11.052 -0.060 1.00 60.31 H new ATOM 0 HG3 GLU A 20 9.992 10.445 -0.273 1.00 60.31 H new ATOM 338 N GLY A 21 14.250 7.525 -0.098 1.00 13.13 N ATOM 339 CA GLY A 21 15.453 7.169 0.632 1.00 52.33 C ATOM 340 C GLY A 21 16.679 7.125 -0.259 1.00 12.04 C ATOM 341 O GLY A 21 17.777 7.483 0.168 1.00 10.20 O ATOM 0 H GLY A 21 13.650 6.738 -0.345 1.00 13.13 H new ATOM 0 HA2 GLY A 21 15.615 7.890 1.433 1.00 52.33 H new ATOM 0 HA3 GLY A 21 15.314 6.196 1.103 1.00 52.33 H new ATOM 345 N ILE A 22 16.493 6.683 -1.498 1.00 15.22 N ATOM 346 CA ILE A 22 17.593 6.593 -2.450 1.00 12.04 C ATOM 347 C ILE A 22 18.001 7.974 -2.950 1.00 40.34 C ATOM 348 O ILE A 22 19.122 8.169 -3.420 1.00 55.14 O ATOM 349 CB ILE A 22 17.222 5.711 -3.656 1.00 63.43 C ATOM 350 CG1 ILE A 22 16.875 4.294 -3.193 1.00 11.53 C ATOM 351 CG2 ILE A 22 18.365 5.680 -4.660 1.00 71.34 C ATOM 352 CD1 ILE A 22 16.385 3.397 -4.307 1.00 65.24 C ATOM 0 H ILE A 22 15.591 6.382 -1.866 1.00 15.22 H new ATOM 0 HA ILE A 22 18.431 6.138 -1.922 1.00 12.04 H new ATOM 0 HB ILE A 22 16.346 6.138 -4.144 1.00 63.43 H new ATOM 0 HG12 ILE A 22 17.756 3.844 -2.736 1.00 11.53 H new ATOM 0 HG13 ILE A 22 16.109 4.351 -2.420 1.00 11.53 H new ATOM 0 HG21 ILE A 22 18.088 5.053 -5.507 1.00 71.34 H new ATOM 0 HG22 ILE A 22 18.570 6.692 -5.010 1.00 71.34 H new ATOM 0 HG23 ILE A 22 19.257 5.273 -4.183 1.00 71.34 H new ATOM 0 HD11 ILE A 22 16.158 2.409 -3.906 1.00 65.24 H new ATOM 0 HD12 ILE A 22 15.485 3.824 -4.749 1.00 65.24 H new ATOM 0 HD13 ILE A 22 17.158 3.310 -5.071 1.00 65.24 H new ATOM 364 N ALA A 23 17.084 8.931 -2.845 1.00 24.23 N ATOM 365 CA ALA A 23 17.350 10.295 -3.283 1.00 41.22 C ATOM 366 C ALA A 23 18.320 10.997 -2.338 1.00 73.40 C ATOM 367 O ALA A 23 19.165 11.780 -2.771 1.00 4.02 O ATOM 368 CB ALA A 23 16.050 11.079 -3.386 1.00 1.21 C ATOM 0 H ALA A 23 16.151 8.786 -2.460 1.00 24.23 H new ATOM 0 HA ALA A 23 17.814 10.250 -4.268 1.00 41.22 H new ATOM 0 HB1 ALA A 23 16.264 12.096 -3.714 1.00 1.21 H new ATOM 0 HB2 ALA A 23 15.390 10.596 -4.107 1.00 1.21 H new ATOM 0 HB3 ALA A 23 15.564 11.107 -2.411 1.00 1.21 H new ATOM 374 N ILE A 24 18.191 10.711 -1.047 1.00 31.22 N ATOM 375 CA ILE A 24 19.057 11.314 -0.041 1.00 54.43 C ATOM 376 C ILE A 24 20.313 10.478 0.176 1.00 40.11 C ATOM 377 O ILE A 24 21.365 11.003 0.540 1.00 32.22 O ATOM 378 CB ILE A 24 18.326 11.481 1.304 1.00 54.21 C ATOM 379 CG1 ILE A 24 17.902 10.117 1.852 1.00 62.22 C ATOM 380 CG2 ILE A 24 17.117 12.391 1.141 1.00 70.32 C ATOM 381 CD1 ILE A 24 17.211 10.193 3.195 1.00 23.03 C ATOM 0 H ILE A 24 17.495 10.066 -0.673 1.00 31.22 H new ATOM 0 HA ILE A 24 19.339 12.298 -0.416 1.00 54.43 H new ATOM 0 HB ILE A 24 19.010 11.942 2.017 1.00 54.21 H new ATOM 0 HG12 ILE A 24 17.234 9.638 1.136 1.00 62.22 H new ATOM 0 HG13 ILE A 24 18.783 9.481 1.941 1.00 62.22 H new ATOM 0 HG21 ILE A 24 16.611 12.499 2.100 1.00 70.32 H new ATOM 0 HG22 ILE A 24 17.443 13.370 0.790 1.00 70.32 H new ATOM 0 HG23 ILE A 24 16.430 11.956 0.415 1.00 70.32 H new ATOM 0 HD11 ILE A 24 16.939 9.189 3.521 1.00 23.03 H new ATOM 0 HD12 ILE A 24 17.884 10.642 3.925 1.00 23.03 H new ATOM 0 HD13 ILE A 24 16.311 10.802 3.107 1.00 23.03 H new ATOM 393 N ALA A 25 20.196 9.174 -0.052 1.00 50.11 N ATOM 394 CA ALA A 25 21.323 8.265 0.115 1.00 43.22 C ATOM 395 C ALA A 25 22.438 8.586 -0.875 1.00 70.52 C ATOM 396 O ALA A 25 23.620 8.435 -0.563 1.00 53.25 O ATOM 397 CB ALA A 25 20.867 6.823 -0.049 1.00 62.04 C ATOM 0 H ALA A 25 19.332 8.723 -0.353 1.00 50.11 H new ATOM 0 HA ALA A 25 21.718 8.397 1.122 1.00 43.22 H new ATOM 0 HB1 ALA A 25 21.719 6.155 0.078 1.00 62.04 H new ATOM 0 HB2 ALA A 25 20.111 6.593 0.701 1.00 62.04 H new ATOM 0 HB3 ALA A 25 20.444 6.686 -1.044 1.00 62.04 H new ATOM 403 N ILE A 26 22.054 9.027 -2.068 1.00 64.45 N ATOM 404 CA ILE A 26 23.022 9.368 -3.103 1.00 43.14 C ATOM 405 C ILE A 26 23.363 10.854 -3.069 1.00 12.13 C ATOM 406 O ILE A 26 24.443 11.263 -3.495 1.00 34.14 O ATOM 407 CB ILE A 26 22.499 9.006 -4.506 1.00 33.54 C ATOM 408 CG1 ILE A 26 22.082 7.534 -4.554 1.00 11.15 C ATOM 409 CG2 ILE A 26 23.558 9.296 -5.558 1.00 41.21 C ATOM 410 CD1 ILE A 26 23.162 6.585 -4.084 1.00 71.42 C ATOM 0 H ILE A 26 21.080 9.157 -2.342 1.00 64.45 H new ATOM 0 HA ILE A 26 23.920 8.786 -2.898 1.00 43.14 H new ATOM 0 HB ILE A 26 21.624 9.620 -4.721 1.00 33.54 H new ATOM 0 HG12 ILE A 26 21.194 7.396 -3.937 1.00 11.15 H new ATOM 0 HG13 ILE A 26 21.803 7.277 -5.576 1.00 11.15 H new ATOM 0 HG21 ILE A 26 23.173 9.035 -6.544 1.00 41.21 H new ATOM 0 HG22 ILE A 26 23.811 10.356 -5.537 1.00 41.21 H new ATOM 0 HG23 ILE A 26 24.450 8.705 -5.349 1.00 41.21 H new ATOM 0 HD11 ILE A 26 22.797 5.560 -4.145 1.00 71.42 H new ATOM 0 HD12 ILE A 26 24.043 6.695 -4.716 1.00 71.42 H new ATOM 0 HD13 ILE A 26 23.425 6.816 -3.052 1.00 71.42 H new ATOM 422 N GLN A 27 22.435 11.656 -2.557 1.00 51.51 N ATOM 423 CA GLN A 27 22.638 13.098 -2.466 1.00 31.52 C ATOM 424 C GLN A 27 23.907 13.420 -1.684 1.00 13.04 C ATOM 425 O GLN A 27 24.506 14.479 -1.863 1.00 44.12 O ATOM 426 CB GLN A 27 21.432 13.763 -1.801 1.00 34.54 C ATOM 427 CG GLN A 27 21.574 15.268 -1.649 1.00 51.41 C ATOM 428 CD GLN A 27 21.892 15.959 -2.960 1.00 44.43 C ATOM 429 OE1 GLN A 27 20.856 16.396 -3.667 1.00 0.12 O flip ATOM 430 NE2 GLN A 27 23.057 16.099 -3.335 1.00 2.25 N flip ATOM 0 H GLN A 27 21.536 11.333 -2.199 1.00 51.51 H new ATOM 0 HA GLN A 27 22.747 13.489 -3.478 1.00 31.52 H new ATOM 0 HB2 GLN A 27 20.539 13.548 -2.389 1.00 34.54 H new ATOM 0 HB3 GLN A 27 21.280 13.320 -0.817 1.00 34.54 H new ATOM 0 HG2 GLN A 27 20.649 15.677 -1.242 1.00 51.41 H new ATOM 0 HG3 GLN A 27 22.363 15.484 -0.928 1.00 51.41 H new ATOM 0 HE21 GLN A 27 23.823 15.748 -2.761 1.00 2.25 H new ATOM 0 HE22 GLN A 27 23.255 16.566 -4.220 1.00 2.25 H new ATOM 439 N GLY A 28 24.310 12.499 -0.814 1.00 24.22 N ATOM 440 CA GLY A 28 25.506 12.704 -0.017 1.00 15.43 C ATOM 441 C GLY A 28 26.331 11.441 0.127 1.00 42.34 C ATOM 442 O GLY A 28 27.038 11.263 1.117 1.00 24.43 O ATOM 0 H GLY A 28 23.830 11.615 -0.647 1.00 24.22 H new ATOM 0 HA2 GLY A 28 26.116 13.482 -0.476 1.00 15.43 H new ATOM 0 HA3 GLY A 28 25.222 13.064 0.972 1.00 15.43 H new ATOM 446 N GLY A 29 26.240 10.561 -0.866 1.00 23.34 N ATOM 447 CA GLY A 29 26.989 9.318 -0.825 1.00 73.03 C ATOM 448 C GLY A 29 28.095 9.273 -1.861 1.00 55.31 C ATOM 449 O GLY A 29 28.467 10.290 -2.447 1.00 1.22 O ATOM 0 H GLY A 29 25.662 10.686 -1.697 1.00 23.34 H new ATOM 0 HA2 GLY A 29 27.420 9.190 0.168 1.00 73.03 H new ATOM 0 HA3 GLY A 29 26.309 8.482 -0.988 1.00 73.03 H new ATOM 453 N PRO A 30 28.640 8.071 -2.099 1.00 12.12 N ATOM 454 CA PRO A 30 29.718 7.869 -3.071 1.00 5.42 C ATOM 455 C PRO A 30 29.244 8.047 -4.509 1.00 14.21 C ATOM 456 O PRO A 30 30.052 8.181 -5.427 1.00 63.44 O ATOM 457 CB PRO A 30 30.151 6.422 -2.826 1.00 33.45 C ATOM 458 CG PRO A 30 28.949 5.761 -2.245 1.00 34.43 C ATOM 459 CD PRO A 30 28.245 6.816 -1.437 1.00 40.23 C ATOM 0 HA PRO A 30 30.521 8.596 -2.945 1.00 5.42 H new ATOM 0 HB2 PRO A 30 30.460 5.939 -3.753 1.00 33.45 H new ATOM 0 HB3 PRO A 30 30.999 6.373 -2.143 1.00 33.45 H new ATOM 0 HG2 PRO A 30 28.300 5.373 -3.030 1.00 34.43 H new ATOM 0 HG3 PRO A 30 29.233 4.915 -1.619 1.00 34.43 H new ATOM 0 HD2 PRO A 30 27.164 6.678 -1.450 1.00 40.23 H new ATOM 0 HD3 PRO A 30 28.556 6.797 -0.393 1.00 40.23 H new ATOM 467 N ARG A 31 27.928 8.049 -4.697 1.00 30.51 N ATOM 468 CA ARG A 31 27.346 8.209 -6.024 1.00 0.41 C ATOM 469 C ARG A 31 27.755 7.059 -6.940 1.00 13.42 C ATOM 470 O ARG A 31 27.476 5.895 -6.652 1.00 43.13 O ATOM 471 CB ARG A 31 27.780 9.542 -6.636 1.00 42.34 C ATOM 472 CG ARG A 31 26.649 10.549 -6.768 1.00 42.03 C ATOM 473 CD ARG A 31 26.990 11.642 -7.769 1.00 3.10 C ATOM 474 NE ARG A 31 27.885 12.646 -7.199 1.00 63.23 N ATOM 475 CZ ARG A 31 28.256 13.749 -7.840 1.00 72.44 C ATOM 476 NH1 ARG A 31 27.810 13.988 -9.066 1.00 5.30 N ATOM 477 NH2 ARG A 31 29.073 14.615 -7.255 1.00 63.32 N ATOM 0 H ARG A 31 27.245 7.942 -3.947 1.00 30.51 H new ATOM 0 HA ARG A 31 26.261 8.200 -5.921 1.00 0.41 H new ATOM 0 HB2 ARG A 31 28.570 9.974 -6.022 1.00 42.34 H new ATOM 0 HB3 ARG A 31 28.208 9.357 -7.621 1.00 42.34 H new ATOM 0 HG2 ARG A 31 25.739 10.037 -7.082 1.00 42.03 H new ATOM 0 HG3 ARG A 31 26.443 10.996 -5.795 1.00 42.03 H new ATOM 0 HD2 ARG A 31 27.457 11.196 -8.647 1.00 3.10 H new ATOM 0 HD3 ARG A 31 26.072 12.124 -8.106 1.00 3.10 H new ATOM 0 HE ARG A 31 28.245 12.492 -6.257 1.00 63.23 H new ATOM 0 HH11 ARG A 31 27.181 13.324 -9.518 1.00 5.30 H new ATOM 0 HH12 ARG A 31 28.096 14.835 -9.557 1.00 5.30 H new ATOM 0 HH21 ARG A 31 29.417 14.434 -6.312 1.00 63.32 H new ATOM 0 HH22 ARG A 31 29.357 15.461 -7.748 1.00 63.32 H new TER 491 ARG A 31