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+ 147:sc= 0.251 (180deg=0.00783) USER MOD Single : A 1 SER OG : rot 180:sc= 0.113 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 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 -57:sc= 0.968 USER MOD Single : A 15 LYS NZ :NH3+ 175:sc= -0.909 (180deg=-0.946) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.354 -10.252 -3.301 1.00 34.00 N ATOM 2 CA SER A 1 -6.081 -10.626 -2.696 1.00 52.23 C ATOM 3 C SER A 1 -5.737 -12.079 -3.010 1.00 1.35 C ATOM 4 O SER A 1 -6.282 -13.001 -2.404 1.00 71.51 O ATOM 5 CB SER A 1 -6.131 -10.417 -1.182 1.00 0.34 C ATOM 6 OG SER A 1 -6.939 -9.302 -0.847 1.00 2.40 O ATOM 0 H1 SER A 1 -7.838 -9.562 -2.692 1.00 34.00 H new ATOM 0 H2 SER A 1 -7.183 -9.830 -4.236 1.00 34.00 H new ATOM 0 H3 SER A 1 -7.950 -11.098 -3.407 1.00 34.00 H new ATOM 0 HA SER A 1 -5.305 -9.988 -3.118 1.00 52.23 H new ATOM 0 HB2 SER A 1 -6.524 -11.313 -0.701 1.00 0.34 H new ATOM 0 HB3 SER A 1 -5.122 -10.267 -0.799 1.00 0.34 H new ATOM 0 HG SER A 1 -6.956 -9.191 0.127 1.00 2.40 H new ATOM 12 N TRP A 2 -4.829 -12.273 -3.959 1.00 21.10 N ATOM 13 CA TRP A 2 -4.411 -13.614 -4.354 1.00 0.44 C ATOM 14 C TRP A 2 -3.150 -13.561 -5.209 1.00 53.15 C ATOM 15 O TRP A 2 -2.110 -14.103 -4.834 1.00 60.21 O ATOM 16 CB TRP A 2 -5.534 -14.315 -5.120 1.00 25.21 C ATOM 17 CG TRP A 2 -6.055 -15.536 -4.424 1.00 1.10 C ATOM 18 CD1 TRP A 2 -7.311 -15.718 -3.919 1.00 4.24 C ATOM 19 CD2 TRP A 2 -5.333 -16.743 -4.155 1.00 75.15 C ATOM 20 NE1 TRP A 2 -7.413 -16.965 -3.352 1.00 31.40 N ATOM 21 CE2 TRP A 2 -6.214 -17.614 -3.485 1.00 72.41 C ATOM 22 CE3 TRP A 2 -4.030 -17.174 -4.418 1.00 12.31 C ATOM 23 CZ2 TRP A 2 -5.831 -18.888 -3.074 1.00 31.31 C ATOM 24 CZ3 TRP A 2 -3.651 -18.438 -4.009 1.00 35.21 C ATOM 25 CH2 TRP A 2 -4.549 -19.284 -3.344 1.00 12.22 C ATOM 0 H TRP A 2 -4.368 -11.520 -4.469 1.00 21.10 H new ATOM 0 HA TRP A 2 -4.190 -14.181 -3.450 1.00 0.44 H new ATOM 0 HB2 TRP A 2 -6.354 -13.613 -5.271 1.00 25.21 H new ATOM 0 HB3 TRP A 2 -5.170 -14.596 -6.108 1.00 25.21 H new ATOM 0 HD1 TRP A 2 -8.107 -14.989 -3.960 1.00 4.24 H new ATOM 0 HE1 TRP A 2 -8.247 -17.346 -2.904 1.00 31.40 H new ATOM 0 HE3 TRP A 2 -3.332 -16.530 -4.932 1.00 12.31 H new ATOM 0 HZ2 TRP A 2 -6.521 -19.541 -2.560 1.00 31.31 H new ATOM 0 HZ3 TRP A 2 -2.646 -18.780 -4.205 1.00 35.21 H new ATOM 0 HH2 TRP A 2 -4.223 -20.267 -3.039 1.00 12.22 H new ATOM 36 N LEU A 3 -3.249 -12.905 -6.360 1.00 41.04 N ATOM 37 CA LEU A 3 -2.115 -12.781 -7.270 1.00 71.21 C ATOM 38 C LEU A 3 -1.201 -11.635 -6.848 1.00 71.33 C ATOM 39 O LEU A 3 0.002 -11.659 -7.109 1.00 54.05 O ATOM 40 CB LEU A 3 -2.606 -12.556 -8.701 1.00 74.52 C ATOM 41 CG LEU A 3 -1.992 -13.459 -9.771 1.00 61.44 C ATOM 42 CD1 LEU A 3 -0.473 -13.412 -9.702 1.00 54.34 C ATOM 43 CD2 LEU A 3 -2.490 -14.889 -9.614 1.00 12.43 C ATOM 0 H LEU A 3 -4.102 -12.451 -6.685 1.00 41.04 H new ATOM 0 HA LEU A 3 -1.545 -13.710 -7.230 1.00 71.21 H new ATOM 0 HB2 LEU A 3 -3.688 -12.690 -8.718 1.00 74.52 H new ATOM 0 HB3 LEU A 3 -2.409 -11.519 -8.973 1.00 74.52 H new ATOM 0 HG LEU A 3 -2.303 -13.093 -10.749 1.00 61.44 H new ATOM 0 HD11 LEU A 3 -0.054 -14.061 -10.471 1.00 54.34 H new ATOM 0 HD12 LEU A 3 -0.133 -12.389 -9.865 1.00 54.34 H new ATOM 0 HD13 LEU A 3 -0.143 -13.752 -8.721 1.00 54.34 H new ATOM 0 HD21 LEU A 3 -2.042 -15.517 -10.384 1.00 12.43 H new ATOM 0 HD22 LEU A 3 -2.210 -15.266 -8.630 1.00 12.43 H new ATOM 0 HD23 LEU A 3 -3.575 -14.909 -9.715 1.00 12.43 H new ATOM 55 N SER A 4 -1.780 -10.634 -6.193 1.00 23.23 N ATOM 56 CA SER A 4 -1.018 -9.478 -5.736 1.00 25.14 C ATOM 57 C SER A 4 -0.266 -8.830 -6.895 1.00 12.05 C ATOM 58 O SER A 4 0.900 -9.136 -7.143 1.00 3.25 O ATOM 59 CB SER A 4 -0.032 -9.891 -4.641 1.00 65.01 C ATOM 60 OG SER A 4 -0.693 -10.572 -3.589 1.00 71.43 O ATOM 0 H SER A 4 -2.774 -10.600 -5.967 1.00 23.23 H new ATOM 0 HA SER A 4 -1.719 -8.750 -5.328 1.00 25.14 H new ATOM 0 HB2 SER A 4 0.740 -10.533 -5.066 1.00 65.01 H new ATOM 0 HB3 SER A 4 0.470 -9.007 -4.247 1.00 65.01 H new ATOM 0 HG SER A 4 -0.041 -10.826 -2.903 1.00 71.43 H new ATOM 66 N LYS A 5 -0.944 -7.932 -7.602 1.00 63.30 N ATOM 67 CA LYS A 5 -0.343 -7.238 -8.735 1.00 24.23 C ATOM 68 C LYS A 5 0.666 -6.196 -8.261 1.00 74.05 C ATOM 69 O LYS A 5 0.416 -5.465 -7.302 1.00 74.22 O ATOM 70 CB LYS A 5 -1.426 -6.567 -9.582 1.00 33.24 C ATOM 71 CG LYS A 5 -2.239 -5.533 -8.822 1.00 23.03 C ATOM 72 CD LYS A 5 -3.667 -5.458 -9.336 1.00 24.03 C ATOM 73 CE LYS A 5 -3.714 -4.998 -10.785 1.00 20.23 C ATOM 74 NZ LYS A 5 -4.900 -4.139 -11.056 1.00 4.25 N ATOM 0 H LYS A 5 -1.910 -7.668 -7.410 1.00 63.30 H new ATOM 0 HA LYS A 5 0.181 -7.975 -9.344 1.00 24.23 H new ATOM 0 HB2 LYS A 5 -0.958 -6.088 -10.442 1.00 33.24 H new ATOM 0 HB3 LYS A 5 -2.098 -7.332 -9.970 1.00 33.24 H new ATOM 0 HG2 LYS A 5 -2.246 -5.783 -7.761 1.00 23.03 H new ATOM 0 HG3 LYS A 5 -1.766 -4.556 -8.916 1.00 23.03 H new ATOM 0 HD2 LYS A 5 -4.138 -6.437 -9.248 1.00 24.03 H new ATOM 0 HD3 LYS A 5 -4.242 -4.771 -8.716 1.00 24.03 H new ATOM 0 HE2 LYS A 5 -2.804 -4.446 -11.020 1.00 20.23 H new ATOM 0 HE3 LYS A 5 -3.738 -5.868 -11.442 1.00 20.23 H new ATOM 0 HZ1 LYS A 5 -4.896 -3.846 -12.054 1.00 4.25 H new ATOM 0 HZ2 LYS A 5 -5.769 -4.674 -10.856 1.00 4.25 H new ATOM 0 HZ3 LYS A 5 -4.864 -3.296 -10.448 1.00 4.25 H new ATOM 88 N THR A 6 1.806 -6.131 -8.941 1.00 64.21 N ATOM 89 CA THR A 6 2.852 -5.178 -8.590 1.00 70.34 C ATOM 90 C THR A 6 3.420 -4.503 -9.834 1.00 22.45 C ATOM 91 O THR A 6 4.398 -4.973 -10.414 1.00 60.43 O ATOM 92 CB THR A 6 3.999 -5.861 -7.821 1.00 52.40 C ATOM 93 OG1 THR A 6 4.095 -7.237 -8.204 1.00 35.24 O ATOM 94 CG2 THR A 6 3.778 -5.761 -6.319 1.00 55.43 C ATOM 0 H THR A 6 2.029 -6.727 -9.738 1.00 64.21 H new ATOM 0 HA THR A 6 2.393 -4.425 -7.949 1.00 70.34 H new ATOM 0 HB THR A 6 4.929 -5.350 -8.070 1.00 52.40 H new ATOM 0 HG1 THR A 6 4.828 -7.663 -7.712 1.00 35.24 H new ATOM 0 HG21 THR A 6 4.600 -6.250 -5.797 1.00 55.43 H new ATOM 0 HG22 THR A 6 3.735 -4.712 -6.027 1.00 55.43 H new ATOM 0 HG23 THR A 6 2.840 -6.249 -6.056 1.00 55.43 H new ATOM 102 N ALA A 7 2.801 -3.398 -10.236 1.00 65.33 N ATOM 103 CA ALA A 7 3.248 -2.657 -11.409 1.00 71.24 C ATOM 104 C ALA A 7 3.123 -3.502 -12.673 1.00 15.32 C ATOM 105 O ALA A 7 3.764 -3.222 -13.686 1.00 3.14 O ATOM 106 CB ALA A 7 4.684 -2.191 -11.224 1.00 65.30 C ATOM 0 H ALA A 7 1.989 -2.996 -9.767 1.00 65.33 H new ATOM 0 HA ALA A 7 2.606 -1.783 -11.522 1.00 71.24 H new ATOM 0 HB1 ALA A 7 5.004 -1.639 -12.108 1.00 65.30 H new ATOM 0 HB2 ALA A 7 4.747 -1.543 -10.349 1.00 65.30 H new ATOM 0 HB3 ALA A 7 5.332 -3.056 -11.082 1.00 65.30 H new ATOM 112 N LYS A 8 2.292 -4.537 -12.607 1.00 25.22 N ATOM 113 CA LYS A 8 2.082 -5.423 -13.745 1.00 72.33 C ATOM 114 C LYS A 8 1.665 -4.632 -14.981 1.00 0.11 C ATOM 115 O LYS A 8 1.872 -5.072 -16.112 1.00 70.00 O ATOM 116 CB LYS A 8 1.015 -6.469 -13.413 1.00 64.51 C ATOM 117 CG LYS A 8 1.388 -7.369 -12.247 1.00 63.15 C ATOM 118 CD LYS A 8 1.856 -8.734 -12.724 1.00 21.01 C ATOM 119 CE LYS A 8 2.319 -9.601 -11.563 1.00 70.01 C ATOM 120 NZ LYS A 8 2.168 -11.052 -11.860 1.00 62.43 N ATOM 0 H LYS A 8 1.753 -4.783 -11.777 1.00 25.22 H new ATOM 0 HA LYS A 8 3.024 -5.928 -13.959 1.00 72.33 H new ATOM 0 HB2 LYS A 8 0.079 -5.961 -13.184 1.00 64.51 H new ATOM 0 HB3 LYS A 8 0.836 -7.085 -14.294 1.00 64.51 H new ATOM 0 HG2 LYS A 8 2.176 -6.898 -11.660 1.00 63.15 H new ATOM 0 HG3 LYS A 8 0.528 -7.488 -11.588 1.00 63.15 H new ATOM 0 HD2 LYS A 8 1.044 -9.234 -13.252 1.00 21.01 H new ATOM 0 HD3 LYS A 8 2.672 -8.612 -13.436 1.00 21.01 H new ATOM 0 HE2 LYS A 8 3.363 -9.383 -11.341 1.00 70.01 H new ATOM 0 HE3 LYS A 8 1.744 -9.351 -10.671 1.00 70.01 H new ATOM 0 HZ1 LYS A 8 2.494 -11.609 -11.045 1.00 62.43 H new ATOM 0 HZ2 LYS A 8 1.168 -11.266 -12.047 1.00 62.43 H new ATOM 0 HZ3 LYS A 8 2.737 -11.296 -12.696 1.00 62.43 H new ATOM 134 N LYS A 9 1.078 -3.461 -14.758 1.00 30.03 N ATOM 135 CA LYS A 9 0.634 -2.606 -15.852 1.00 44.03 C ATOM 136 C LYS A 9 0.009 -1.321 -15.320 1.00 0.33 C ATOM 137 O LYS A 9 -1.010 -0.855 -15.832 1.00 21.30 O ATOM 138 CB LYS A 9 -0.373 -3.350 -16.732 1.00 14.24 C ATOM 139 CG LYS A 9 -1.444 -4.083 -15.943 1.00 13.05 C ATOM 140 CD LYS A 9 -2.810 -3.944 -16.594 1.00 31.22 C ATOM 141 CE LYS A 9 -3.148 -5.159 -17.445 1.00 44.31 C ATOM 142 NZ LYS A 9 -4.566 -5.142 -17.898 1.00 13.23 N ATOM 0 H LYS A 9 0.899 -3.082 -13.828 1.00 30.03 H new ATOM 0 HA LYS A 9 1.506 -2.343 -16.451 1.00 44.03 H new ATOM 0 HB2 LYS A 9 -0.852 -2.638 -17.404 1.00 14.24 H new ATOM 0 HB3 LYS A 9 0.162 -4.067 -17.356 1.00 14.24 H new ATOM 0 HG2 LYS A 9 -1.182 -5.138 -15.866 1.00 13.05 H new ATOM 0 HG3 LYS A 9 -1.482 -3.689 -14.927 1.00 13.05 H new ATOM 0 HD2 LYS A 9 -3.570 -3.815 -15.823 1.00 31.22 H new ATOM 0 HD3 LYS A 9 -2.829 -3.048 -17.214 1.00 31.22 H new ATOM 0 HE2 LYS A 9 -2.490 -5.189 -18.313 1.00 44.31 H new ATOM 0 HE3 LYS A 9 -2.961 -6.067 -16.872 1.00 44.31 H new ATOM 0 HZ1 LYS A 9 -4.756 -5.986 -18.475 1.00 13.23 H new ATOM 0 HZ2 LYS A 9 -5.195 -5.139 -17.070 1.00 13.23 H new ATOM 0 HZ3 LYS A 9 -4.739 -4.288 -18.466 1.00 13.23 H new ATOM 156 N LEU A 10 0.626 -0.751 -14.290 1.00 54.33 N ATOM 157 CA LEU A 10 0.130 0.483 -13.689 1.00 60.40 C ATOM 158 C LEU A 10 1.280 1.324 -13.146 1.00 44.31 C ATOM 159 O LEU A 10 1.257 1.754 -11.993 1.00 71.14 O ATOM 160 CB LEU A 10 -0.858 0.164 -12.566 1.00 15.32 C ATOM 161 CG LEU A 10 -0.413 -0.898 -11.560 1.00 64.04 C ATOM 162 CD1 LEU A 10 -0.646 -0.417 -10.137 1.00 1.22 C ATOM 163 CD2 LEU A 10 -1.145 -2.208 -11.809 1.00 71.52 C ATOM 0 H LEU A 10 1.470 -1.123 -13.854 1.00 54.33 H new ATOM 0 HA LEU A 10 -0.381 1.056 -14.463 1.00 60.40 H new ATOM 0 HB2 LEU A 10 -1.068 1.085 -12.022 1.00 15.32 H new ATOM 0 HB3 LEU A 10 -1.796 -0.162 -13.016 1.00 15.32 H new ATOM 0 HG LEU A 10 0.655 -1.071 -11.692 1.00 64.04 H new ATOM 0 HD11 LEU A 10 -0.323 -1.186 -9.435 1.00 1.22 H new ATOM 0 HD12 LEU A 10 -0.075 0.495 -9.963 1.00 1.22 H new ATOM 0 HD13 LEU A 10 -1.707 -0.215 -9.991 1.00 1.22 H new ATOM 0 HD21 LEU A 10 -0.816 -2.952 -11.084 1.00 71.52 H new ATOM 0 HD22 LEU A 10 -2.219 -2.050 -11.705 1.00 71.52 H new ATOM 0 HD23 LEU A 10 -0.926 -2.561 -12.817 1.00 71.52 H new ATOM 175 N GLU A 11 2.284 1.557 -13.986 1.00 4.11 N ATOM 176 CA GLU A 11 3.443 2.349 -13.590 1.00 31.15 C ATOM 177 C GLU A 11 4.444 2.461 -14.736 1.00 74.42 C ATOM 178 O GLU A 11 5.221 1.541 -14.987 1.00 5.03 O ATOM 179 CB GLU A 11 4.119 1.727 -12.366 1.00 65.33 C ATOM 180 CG GLU A 11 3.986 2.564 -11.105 1.00 73.42 C ATOM 181 CD GLU A 11 5.178 2.418 -10.179 1.00 52.34 C ATOM 182 OE1 GLU A 11 5.980 1.484 -10.386 1.00 71.02 O ATOM 183 OE2 GLU A 11 5.308 3.240 -9.248 1.00 4.01 O ATOM 0 H GLU A 11 2.318 1.209 -14.944 1.00 4.11 H new ATOM 0 HA GLU A 11 3.096 3.351 -13.335 1.00 31.15 H new ATOM 0 HB2 GLU A 11 3.688 0.742 -12.185 1.00 65.33 H new ATOM 0 HB3 GLU A 11 5.177 1.577 -12.583 1.00 65.33 H new ATOM 0 HG2 GLU A 11 3.871 3.612 -11.380 1.00 73.42 H new ATOM 0 HG3 GLU A 11 3.080 2.272 -10.574 1.00 73.42 H new ATOM 190 N ASN A 12 4.416 3.594 -15.429 1.00 42.24 N ATOM 191 CA ASN A 12 5.320 3.827 -16.550 1.00 73.44 C ATOM 192 C ASN A 12 6.377 4.866 -16.190 1.00 61.24 C ATOM 193 O ASN A 12 6.067 6.042 -16.001 1.00 61.02 O ATOM 194 CB ASN A 12 4.533 4.287 -17.779 1.00 42.53 C ATOM 195 CG ASN A 12 4.939 3.545 -19.037 1.00 60.45 C ATOM 196 OD1 ASN A 12 5.600 4.101 -19.914 1.00 43.03 O ATOM 197 ND2 ASN A 12 4.543 2.280 -19.132 1.00 3.43 N ATOM 0 H ASN A 12 3.778 4.365 -15.235 1.00 42.24 H new ATOM 0 HA ASN A 12 5.824 2.888 -16.780 1.00 73.44 H new ATOM 0 HB2 ASN A 12 3.468 4.139 -17.601 1.00 42.53 H new ATOM 0 HB3 ASN A 12 4.686 5.356 -17.926 1.00 42.53 H new ATOM 0 HD21 ASN A 12 4.786 1.730 -19.956 1.00 3.43 H new ATOM 0 HD22 ASN A 12 3.996 1.859 -18.381 1.00 3.43 H new ATOM 204 N SER A 13 7.627 4.423 -16.098 1.00 71.12 N ATOM 205 CA SER A 13 8.730 5.313 -15.758 1.00 3.50 C ATOM 206 C SER A 13 8.565 5.868 -14.346 1.00 40.55 C ATOM 207 O SER A 13 9.212 6.846 -13.972 1.00 64.23 O ATOM 208 CB SER A 13 8.814 6.463 -16.764 1.00 3.33 C ATOM 209 OG SER A 13 8.196 7.632 -16.254 1.00 44.54 O ATOM 0 H SER A 13 7.901 3.453 -16.254 1.00 71.12 H new ATOM 0 HA SER A 13 9.655 4.737 -15.797 1.00 3.50 H new ATOM 0 HB2 SER A 13 9.858 6.672 -16.996 1.00 3.33 H new ATOM 0 HB3 SER A 13 8.332 6.170 -17.697 1.00 3.33 H new ATOM 0 HG SER A 13 7.263 7.436 -16.028 1.00 44.54 H new ATOM 215 N ALA A 14 7.693 5.237 -13.568 1.00 30.25 N ATOM 216 CA ALA A 14 7.443 5.665 -12.197 1.00 0.02 C ATOM 217 C ALA A 14 8.593 5.266 -11.279 1.00 22.14 C ATOM 218 O ALA A 14 8.890 5.955 -10.302 1.00 72.41 O ATOM 219 CB ALA A 14 6.133 5.078 -11.691 1.00 44.31 C ATOM 0 H ALA A 14 7.147 4.427 -13.863 1.00 30.25 H new ATOM 0 HA ALA A 14 7.368 6.752 -12.190 1.00 0.02 H new ATOM 0 HB1 ALA A 14 5.959 5.406 -10.666 1.00 44.31 H new ATOM 0 HB2 ALA A 14 5.313 5.417 -12.325 1.00 44.31 H new ATOM 0 HB3 ALA A 14 6.187 3.990 -11.720 1.00 44.31 H new ATOM 225 N LYS A 15 9.238 4.149 -11.597 1.00 62.23 N ATOM 226 CA LYS A 15 10.357 3.657 -10.802 1.00 12.12 C ATOM 227 C LYS A 15 11.664 4.312 -11.238 1.00 33.04 C ATOM 228 O LYS A 15 12.627 4.368 -10.473 1.00 43.03 O ATOM 229 CB LYS A 15 10.469 2.136 -10.928 1.00 4.11 C ATOM 230 CG LYS A 15 11.078 1.678 -12.242 1.00 5.13 C ATOM 231 CD LYS A 15 10.036 1.609 -13.345 1.00 62.33 C ATOM 232 CE LYS A 15 10.291 2.655 -14.419 1.00 64.15 C ATOM 233 NZ LYS A 15 9.839 2.194 -15.761 1.00 70.13 N ATOM 0 H LYS A 15 9.005 3.566 -12.401 1.00 62.23 H new ATOM 0 HA LYS A 15 10.172 3.916 -9.760 1.00 12.12 H new ATOM 0 HB2 LYS A 15 11.073 1.755 -10.105 1.00 4.11 H new ATOM 0 HB3 LYS A 15 9.477 1.697 -10.825 1.00 4.11 H new ATOM 0 HG2 LYS A 15 11.873 2.364 -12.534 1.00 5.13 H new ATOM 0 HG3 LYS A 15 11.535 0.697 -12.110 1.00 5.13 H new ATOM 0 HD2 LYS A 15 10.045 0.616 -13.794 1.00 62.33 H new ATOM 0 HD3 LYS A 15 9.044 1.758 -12.919 1.00 62.33 H new ATOM 0 HE2 LYS A 15 9.772 3.577 -14.158 1.00 64.15 H new ATOM 0 HE3 LYS A 15 11.355 2.887 -14.454 1.00 64.15 H new ATOM 0 HZ1 LYS A 15 9.952 2.965 -16.449 1.00 70.13 H new ATOM 0 HZ2 LYS A 15 10.411 1.378 -16.059 1.00 70.13 H new ATOM 0 HZ3 LYS A 15 8.838 1.916 -15.714 1.00 70.13 H new ATOM 247 N LYS A 16 11.690 4.808 -12.470 1.00 75.21 N ATOM 248 CA LYS A 16 12.877 5.462 -13.007 1.00 73.25 C ATOM 249 C LYS A 16 12.914 6.934 -12.610 1.00 54.14 C ATOM 250 O LYS A 16 13.986 7.514 -12.439 1.00 62.34 O ATOM 251 CB LYS A 16 12.909 5.333 -14.532 1.00 61.11 C ATOM 252 CG LYS A 16 14.154 4.638 -15.057 1.00 54.34 C ATOM 253 CD LYS A 16 14.178 3.169 -14.670 1.00 12.20 C ATOM 254 CE LYS A 16 15.587 2.704 -14.336 1.00 50.02 C ATOM 255 NZ LYS A 16 15.942 1.449 -15.055 1.00 54.12 N ATOM 0 H LYS A 16 10.902 4.769 -13.116 1.00 75.21 H new ATOM 0 HA LYS A 16 13.754 4.969 -12.588 1.00 73.25 H new ATOM 0 HB2 LYS A 16 12.029 4.780 -14.860 1.00 61.11 H new ATOM 0 HB3 LYS A 16 12.844 6.327 -14.974 1.00 61.11 H new ATOM 0 HG2 LYS A 16 14.193 4.730 -16.142 1.00 54.34 H new ATOM 0 HG3 LYS A 16 15.042 5.133 -14.663 1.00 54.34 H new ATOM 0 HD2 LYS A 16 13.527 3.007 -13.811 1.00 12.20 H new ATOM 0 HD3 LYS A 16 13.780 2.569 -15.489 1.00 12.20 H new ATOM 0 HE2 LYS A 16 16.299 3.486 -14.598 1.00 50.02 H new ATOM 0 HE3 LYS A 16 15.671 2.543 -13.261 1.00 50.02 H new ATOM 0 HZ1 LYS A 16 16.910 1.165 -14.801 1.00 54.12 H new ATOM 0 HZ2 LYS A 16 15.278 0.695 -14.786 1.00 54.12 H new ATOM 0 HZ3 LYS A 16 15.887 1.609 -16.081 1.00 54.12 H new ATOM 269 N ARG A 17 11.736 7.532 -12.464 1.00 1.50 N ATOM 270 CA ARG A 17 11.635 8.937 -12.087 1.00 15.05 C ATOM 271 C ARG A 17 11.916 9.122 -10.598 1.00 71.22 C ATOM 272 O ARG A 17 12.345 10.192 -10.166 1.00 12.01 O ATOM 273 CB ARG A 17 10.244 9.479 -12.425 1.00 24.22 C ATOM 274 CG ARG A 17 9.174 9.079 -11.422 1.00 63.32 C ATOM 275 CD ARG A 17 7.777 9.296 -11.982 1.00 3.51 C ATOM 276 NE ARG A 17 7.580 10.668 -12.442 1.00 53.31 N ATOM 277 CZ ARG A 17 6.614 11.031 -13.279 1.00 33.13 C ATOM 278 NH1 ARG A 17 5.761 10.128 -13.744 1.00 24.02 N ATOM 279 NH2 ARG A 17 6.498 12.299 -13.651 1.00 44.23 N ATOM 0 H ARG A 17 10.839 7.066 -12.601 1.00 1.50 H new ATOM 0 HA ARG A 17 12.382 9.494 -12.653 1.00 15.05 H new ATOM 0 HB2 ARG A 17 10.291 10.567 -12.479 1.00 24.22 H new ATOM 0 HB3 ARG A 17 9.955 9.122 -13.414 1.00 24.22 H new ATOM 0 HG2 ARG A 17 9.300 8.030 -11.152 1.00 63.32 H new ATOM 0 HG3 ARG A 17 9.295 9.660 -10.508 1.00 63.32 H new ATOM 0 HD2 ARG A 17 7.607 8.608 -12.810 1.00 3.51 H new ATOM 0 HD3 ARG A 17 7.038 9.061 -11.216 1.00 3.51 H new ATOM 0 HE ARG A 17 8.219 11.387 -12.102 1.00 53.31 H new ATOM 0 HH11 ARG A 17 5.846 9.152 -13.459 1.00 24.02 H new ATOM 0 HH12 ARG A 17 5.020 10.409 -14.386 1.00 24.02 H new ATOM 0 HH21 ARG A 17 7.151 12.997 -13.294 1.00 44.23 H new ATOM 0 HH22 ARG A 17 5.756 12.576 -14.294 1.00 44.23 H new ATOM 293 N ILE A 18 11.671 8.073 -9.821 1.00 22.45 N ATOM 294 CA ILE A 18 11.899 8.119 -8.382 1.00 12.45 C ATOM 295 C ILE A 18 13.336 7.741 -8.040 1.00 32.43 C ATOM 296 O ILE A 18 13.879 8.177 -7.025 1.00 42.42 O ATOM 297 CB ILE A 18 10.939 7.179 -7.629 1.00 10.11 C ATOM 298 CG1 ILE A 18 11.222 5.722 -8.001 1.00 15.12 C ATOM 299 CG2 ILE A 18 9.494 7.540 -7.938 1.00 34.41 C ATOM 300 CD1 ILE A 18 10.401 4.727 -7.211 1.00 30.23 C ATOM 0 H ILE A 18 11.315 7.181 -10.163 1.00 22.45 H new ATOM 0 HA ILE A 18 11.711 9.145 -8.066 1.00 12.45 H new ATOM 0 HB ILE A 18 11.101 7.299 -6.558 1.00 10.11 H new ATOM 0 HG12 ILE A 18 11.024 5.582 -9.064 1.00 15.12 H new ATOM 0 HG13 ILE A 18 12.280 5.514 -7.844 1.00 15.12 H new ATOM 0 HG21 ILE A 18 8.828 6.867 -7.399 1.00 34.41 H new ATOM 0 HG22 ILE A 18 9.301 8.567 -7.628 1.00 34.41 H new ATOM 0 HG23 ILE A 18 9.316 7.445 -9.009 1.00 34.41 H new ATOM 0 HD11 ILE A 18 10.653 3.715 -7.527 1.00 30.23 H new ATOM 0 HD12 ILE A 18 10.616 4.840 -6.148 1.00 30.23 H new ATOM 0 HD13 ILE A 18 9.341 4.908 -7.388 1.00 30.23 H new ATOM 312 N SER A 19 13.947 6.926 -8.894 1.00 53.45 N ATOM 313 CA SER A 19 15.321 6.487 -8.682 1.00 72.23 C ATOM 314 C SER A 19 16.285 7.667 -8.751 1.00 64.21 C ATOM 315 O SER A 19 17.443 7.559 -8.348 1.00 41.32 O ATOM 316 CB SER A 19 15.709 5.435 -9.723 1.00 54.04 C ATOM 317 OG SER A 19 16.483 6.008 -10.763 1.00 24.44 O ATOM 0 H SER A 19 13.512 6.556 -9.739 1.00 53.45 H new ATOM 0 HA SER A 19 15.386 6.045 -7.688 1.00 72.23 H new ATOM 0 HB2 SER A 19 16.274 4.635 -9.244 1.00 54.04 H new ATOM 0 HB3 SER A 19 14.809 4.984 -10.141 1.00 54.04 H new ATOM 0 HG SER A 19 16.720 5.315 -11.415 1.00 24.44 H new ATOM 323 N GLU A 20 15.798 8.792 -9.265 1.00 5.12 N ATOM 324 CA GLU A 20 16.618 9.992 -9.387 1.00 54.24 C ATOM 325 C GLU A 20 16.603 10.796 -8.090 1.00 74.13 C ATOM 326 O GLU A 20 17.646 11.229 -7.604 1.00 1.15 O ATOM 327 CB GLU A 20 16.119 10.861 -10.544 1.00 60.22 C ATOM 328 CG GLU A 20 17.235 11.412 -11.416 1.00 13.31 C ATOM 329 CD GLU A 20 17.093 12.900 -11.672 1.00 43.14 C ATOM 330 OE1 GLU A 20 16.352 13.273 -12.606 1.00 34.34 O ATOM 331 OE2 GLU A 20 17.724 13.691 -10.941 1.00 0.41 O ATOM 0 H GLU A 20 14.841 8.898 -9.603 1.00 5.12 H new ATOM 0 HA GLU A 20 17.643 9.682 -9.590 1.00 54.24 H new ATOM 0 HB2 GLU A 20 15.442 10.273 -11.163 1.00 60.22 H new ATOM 0 HB3 GLU A 20 15.541 11.692 -10.140 1.00 60.22 H new ATOM 0 HG2 GLU A 20 18.195 11.219 -10.937 1.00 13.31 H new ATOM 0 HG3 GLU A 20 17.242 10.882 -12.368 1.00 13.31 H new ATOM 338 N GLY A 21 15.410 10.992 -7.536 1.00 20.43 N ATOM 339 CA GLY A 21 15.280 11.743 -6.301 1.00 44.21 C ATOM 340 C GLY A 21 15.610 10.911 -5.078 1.00 63.41 C ATOM 341 O GLY A 21 16.157 11.422 -4.100 1.00 60.33 O ATOM 0 H GLY A 21 14.532 10.644 -7.920 1.00 20.43 H new ATOM 0 HA2 GLY A 21 15.940 12.610 -6.336 1.00 44.21 H new ATOM 0 HA3 GLY A 21 14.261 12.121 -6.215 1.00 44.21 H new ATOM 345 N ILE A 22 15.276 9.626 -5.131 1.00 63.45 N ATOM 346 CA ILE A 22 15.540 8.721 -4.019 1.00 41.41 C ATOM 347 C ILE A 22 17.019 8.358 -3.945 1.00 3.10 C ATOM 348 O ILE A 22 17.516 7.945 -2.897 1.00 54.14 O ATOM 349 CB ILE A 22 14.711 7.429 -4.135 1.00 72.13 C ATOM 350 CG1 ILE A 22 13.216 7.756 -4.150 1.00 21.32 C ATOM 351 CG2 ILE A 22 15.041 6.483 -2.990 1.00 53.22 C ATOM 352 CD1 ILE A 22 12.337 6.554 -4.417 1.00 64.12 C ATOM 0 H ILE A 22 14.822 9.188 -5.932 1.00 63.45 H new ATOM 0 HA ILE A 22 15.251 9.247 -3.109 1.00 41.41 H new ATOM 0 HB ILE A 22 14.965 6.935 -5.073 1.00 72.13 H new ATOM 0 HG12 ILE A 22 12.938 8.193 -3.191 1.00 21.32 H new ATOM 0 HG13 ILE A 22 13.025 8.512 -4.912 1.00 21.32 H new ATOM 0 HG21 ILE A 22 14.447 5.574 -3.086 1.00 53.22 H new ATOM 0 HG22 ILE A 22 16.100 6.229 -3.022 1.00 53.22 H new ATOM 0 HG23 ILE A 22 14.812 6.967 -2.041 1.00 53.22 H new ATOM 0 HD11 ILE A 22 11.291 6.860 -4.413 1.00 64.12 H new ATOM 0 HD12 ILE A 22 12.587 6.129 -5.389 1.00 64.12 H new ATOM 0 HD13 ILE A 22 12.499 5.805 -3.641 1.00 64.12 H new ATOM 364 N ALA A 23 17.719 8.517 -5.064 1.00 33.41 N ATOM 365 CA ALA A 23 19.142 8.209 -5.125 1.00 2.00 C ATOM 366 C ALA A 23 19.963 9.258 -4.382 1.00 52.03 C ATOM 367 O ALA A 23 20.937 8.931 -3.704 1.00 0.22 O ATOM 368 CB ALA A 23 19.598 8.107 -6.573 1.00 4.21 C ATOM 0 H ALA A 23 17.323 8.857 -5.940 1.00 33.41 H new ATOM 0 HA ALA A 23 19.302 7.248 -4.637 1.00 2.00 H new ATOM 0 HB1 ALA A 23 20.663 7.877 -6.604 1.00 4.21 H new ATOM 0 HB2 ALA A 23 19.041 7.316 -7.075 1.00 4.21 H new ATOM 0 HB3 ALA A 23 19.417 9.055 -7.079 1.00 4.21 H new ATOM 374 N ILE A 24 19.563 10.518 -4.516 1.00 4.23 N ATOM 375 CA ILE A 24 20.262 11.614 -3.857 1.00 3.45 C ATOM 376 C ILE A 24 19.696 11.869 -2.464 1.00 23.45 C ATOM 377 O ILE A 24 20.397 12.358 -1.578 1.00 34.13 O ATOM 378 CB ILE A 24 20.174 12.914 -4.679 1.00 25.40 C ATOM 379 CG1 ILE A 24 18.719 13.368 -4.801 1.00 14.31 C ATOM 380 CG2 ILE A 24 20.789 12.711 -6.056 1.00 0.21 C ATOM 381 CD1 ILE A 24 18.294 14.332 -3.715 1.00 74.02 C ATOM 0 H ILE A 24 18.759 10.805 -5.075 1.00 4.23 H new ATOM 0 HA ILE A 24 21.307 11.316 -3.774 1.00 3.45 H new ATOM 0 HB ILE A 24 20.735 13.693 -4.163 1.00 25.40 H new ATOM 0 HG12 ILE A 24 18.575 13.841 -5.772 1.00 14.31 H new ATOM 0 HG13 ILE A 24 18.070 12.493 -4.773 1.00 14.31 H new ATOM 0 HG21 ILE A 24 20.720 13.638 -6.626 1.00 0.21 H new ATOM 0 HG22 ILE A 24 21.836 12.428 -5.949 1.00 0.21 H new ATOM 0 HG23 ILE A 24 20.252 11.921 -6.581 1.00 0.21 H new ATOM 0 HD11 ILE A 24 17.251 14.612 -3.864 1.00 74.02 H new ATOM 0 HD12 ILE A 24 18.406 13.855 -2.741 1.00 74.02 H new ATOM 0 HD13 ILE A 24 18.918 15.225 -3.756 1.00 74.02 H new ATOM 393 N ALA A 25 18.424 11.531 -2.277 1.00 5.21 N ATOM 394 CA ALA A 25 17.765 11.719 -0.991 1.00 1.13 C ATOM 395 C ALA A 25 18.398 10.842 0.084 1.00 4.22 C ATOM 396 O ALA A 25 18.445 11.217 1.256 1.00 35.13 O ATOM 397 CB ALA A 25 16.278 11.419 -1.111 1.00 23.01 C ATOM 0 H ALA A 25 17.830 11.126 -3.000 1.00 5.21 H new ATOM 0 HA ALA A 25 17.892 12.760 -0.695 1.00 1.13 H new ATOM 0 HB1 ALA A 25 15.798 11.564 -0.143 1.00 23.01 H new ATOM 0 HB2 ALA A 25 15.829 12.091 -1.842 1.00 23.01 H new ATOM 0 HB3 ALA A 25 16.140 10.387 -1.434 1.00 23.01 H new ATOM 403 N ILE A 26 18.884 9.674 -0.322 1.00 44.32 N ATOM 404 CA ILE A 26 19.515 8.745 0.607 1.00 62.01 C ATOM 405 C ILE A 26 21.033 8.889 0.583 1.00 41.02 C ATOM 406 O ILE A 26 21.714 8.547 1.549 1.00 15.05 O ATOM 407 CB ILE A 26 19.144 7.286 0.283 1.00 60.14 C ATOM 408 CG1 ILE A 26 17.624 7.127 0.214 1.00 72.41 C ATOM 409 CG2 ILE A 26 19.734 6.346 1.323 1.00 61.41 C ATOM 410 CD1 ILE A 26 16.907 7.633 1.446 1.00 30.41 C ATOM 0 H ILE A 26 18.853 9.349 -1.288 1.00 44.32 H new ATOM 0 HA ILE A 26 19.145 8.993 1.602 1.00 62.01 H new ATOM 0 HB ILE A 26 19.562 7.028 -0.690 1.00 60.14 H new ATOM 0 HG12 ILE A 26 17.250 7.662 -0.659 1.00 72.41 H new ATOM 0 HG13 ILE A 26 17.383 6.074 0.070 1.00 72.41 H new ATOM 0 HG21 ILE A 26 19.463 5.319 1.080 1.00 61.41 H new ATOM 0 HG22 ILE A 26 20.820 6.444 1.327 1.00 61.41 H new ATOM 0 HG23 ILE A 26 19.343 6.601 2.308 1.00 61.41 H new ATOM 0 HD11 ILE A 26 15.833 7.488 1.327 1.00 30.41 H new ATOM 0 HD12 ILE A 26 17.253 7.082 2.320 1.00 30.41 H new ATOM 0 HD13 ILE A 26 17.118 8.694 1.580 1.00 30.41 H new ATOM 422 N GLN A 27 21.556 9.399 -0.528 1.00 21.05 N ATOM 423 CA GLN A 27 22.994 9.589 -0.677 1.00 0.45 C ATOM 424 C GLN A 27 23.549 10.452 0.452 1.00 32.25 C ATOM 425 O GLN A 27 24.728 10.365 0.791 1.00 44.31 O ATOM 426 CB GLN A 27 23.307 10.234 -2.028 1.00 0.32 C ATOM 427 CG GLN A 27 24.790 10.474 -2.259 1.00 24.33 C ATOM 428 CD GLN A 27 25.245 10.035 -3.637 1.00 32.23 C ATOM 429 OE1 GLN A 27 25.739 8.921 -3.815 1.00 10.14 O ATOM 430 NE2 GLN A 27 25.080 10.910 -4.621 1.00 54.25 N ATOM 0 H GLN A 27 21.006 9.688 -1.337 1.00 21.05 H new ATOM 0 HA GLN A 27 23.471 8.610 -0.630 1.00 0.45 H new ATOM 0 HB2 GLN A 27 22.923 9.596 -2.824 1.00 0.32 H new ATOM 0 HB3 GLN A 27 22.778 11.185 -2.098 1.00 0.32 H new ATOM 0 HG2 GLN A 27 25.007 11.534 -2.130 1.00 24.33 H new ATOM 0 HG3 GLN A 27 25.363 9.937 -1.503 1.00 24.33 H new ATOM 0 HE21 GLN A 27 24.666 11.822 -4.428 1.00 54.25 H new ATOM 0 HE22 GLN A 27 25.367 10.670 -5.570 1.00 54.25 H new ATOM 439 N GLY A 28 22.689 11.285 1.032 1.00 62.51 N ATOM 440 CA GLY A 28 23.112 12.151 2.116 1.00 3.14 C ATOM 441 C GLY A 28 22.205 12.050 3.327 1.00 42.23 C ATOM 442 O GLY A 28 22.125 12.978 4.130 1.00 1.32 O ATOM 0 H GLY A 28 21.707 11.375 0.770 1.00 62.51 H new ATOM 0 HA2 GLY A 28 24.131 11.893 2.406 1.00 3.14 H new ATOM 0 HA3 GLY A 28 23.132 13.183 1.766 1.00 3.14 H new ATOM 446 N GLY A 29 21.518 10.919 3.457 1.00 51.42 N ATOM 447 CA GLY A 29 20.620 10.722 4.579 1.00 15.54 C ATOM 448 C GLY A 29 21.360 10.519 5.886 1.00 24.30 C ATOM 449 O GLY A 29 21.355 11.378 6.768 1.00 71.20 O ATOM 0 H GLY A 29 21.568 10.136 2.805 1.00 51.42 H new ATOM 0 HA2 GLY A 29 19.961 11.586 4.669 1.00 15.54 H new ATOM 0 HA3 GLY A 29 19.987 9.856 4.386 1.00 15.54 H new ATOM 453 N PRO A 30 22.015 9.356 6.024 1.00 4.44 N ATOM 454 CA PRO A 30 22.775 9.015 7.230 1.00 24.25 C ATOM 455 C PRO A 30 24.038 9.857 7.378 1.00 62.43 C ATOM 456 O PRO A 30 24.546 10.042 8.484 1.00 43.24 O ATOM 457 CB PRO A 30 23.136 7.542 7.017 1.00 10.53 C ATOM 458 CG PRO A 30 23.127 7.361 5.539 1.00 62.43 C ATOM 459 CD PRO A 30 22.065 8.286 5.014 1.00 51.51 C ATOM 0 HA PRO A 30 22.202 9.201 8.138 1.00 24.25 H new ATOM 0 HB2 PRO A 30 24.114 7.309 7.439 1.00 10.53 H new ATOM 0 HB3 PRO A 30 22.415 6.883 7.501 1.00 10.53 H new ATOM 0 HG2 PRO A 30 24.100 7.601 5.111 1.00 62.43 H new ATOM 0 HG3 PRO A 30 22.909 6.326 5.274 1.00 62.43 H new ATOM 0 HD2 PRO A 30 22.322 8.675 4.029 1.00 51.51 H new ATOM 0 HD3 PRO A 30 21.104 7.780 4.916 1.00 51.51 H new ATOM 467 N ARG A 31 24.540 10.364 6.256 1.00 33.04 N ATOM 468 CA ARG A 31 25.744 11.186 6.261 1.00 30.33 C ATOM 469 C ARG A 31 25.419 12.624 6.656 1.00 64.42 C ATOM 470 O ARG A 31 25.329 12.947 7.840 1.00 12.12 O ATOM 471 CB ARG A 31 26.409 11.161 4.884 1.00 3.30 C ATOM 472 CG ARG A 31 27.928 11.206 4.940 1.00 14.02 C ATOM 473 CD ARG A 31 28.500 12.079 3.835 1.00 5.51 C ATOM 474 NE ARG A 31 28.038 13.461 3.935 1.00 44.34 N ATOM 475 CZ ARG A 31 28.301 14.392 3.023 1.00 23.55 C ATOM 476 NH1 ARG A 31 29.019 14.089 1.950 1.00 11.14 N ATOM 477 NH2 ARG A 31 27.846 15.627 3.185 1.00 53.34 N ATOM 0 H ARG A 31 24.131 10.220 5.333 1.00 33.04 H new ATOM 0 HA ARG A 31 26.433 10.773 6.997 1.00 30.33 H new ATOM 0 HB2 ARG A 31 26.100 10.258 4.357 1.00 3.30 H new ATOM 0 HB3 ARG A 31 26.050 12.009 4.301 1.00 3.30 H new ATOM 0 HG2 ARG A 31 28.246 11.589 5.910 1.00 14.02 H new ATOM 0 HG3 ARG A 31 28.327 10.196 4.850 1.00 14.02 H new ATOM 0 HD2 ARG A 31 29.589 12.056 3.882 1.00 5.51 H new ATOM 0 HD3 ARG A 31 28.214 11.670 2.866 1.00 5.51 H new ATOM 0 HE ARG A 31 27.483 13.726 4.749 1.00 44.34 H new ATOM 0 HH11 ARG A 31 29.371 13.140 1.823 1.00 11.14 H new ATOM 0 HH12 ARG A 31 29.219 14.805 1.252 1.00 11.14 H new ATOM 0 HH21 ARG A 31 27.294 15.863 4.010 1.00 53.34 H new ATOM 0 HH22 ARG A 31 28.048 16.341 2.485 1.00 53.34 H new TER 491 ARG A 31