USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 208 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 THR N :NH3+ -145:sc= 1.23 (180deg=0.88) USER MOD Single : A 1 THR OG1 : rot -45:sc= 0.892 USER MOD Single : A 6 LYS NZ :NH3+ 146:sc= 1.24 (180deg=1.07) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= 1.24 (180deg=1.2) USER MOD Single : A 21 SER OG : rot -27:sc= 0.294 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -12.092 -10.187 -2.387 1.00 0.00 N ATOM 2 CA THR A 1 -12.867 -9.254 -1.540 1.00 0.00 C ATOM 3 C THR A 1 -12.125 -7.937 -1.362 1.00 0.00 C ATOM 4 O THR A 1 -10.982 -7.800 -1.807 1.00 0.00 O ATOM 5 CB THR A 1 -13.150 -9.845 -0.138 1.00 0.00 C ATOM 6 OG1 THR A 1 -11.925 -10.062 0.576 1.00 0.00 O ATOM 7 CG2 THR A 1 -13.914 -11.155 -0.234 1.00 0.00 C ATOM 0 H1 THR A 1 -12.744 -10.751 -2.968 1.00 0.00 H new ATOM 0 H2 THR A 1 -11.455 -9.646 -3.006 1.00 0.00 H new ATOM 0 H3 THR A 1 -11.531 -10.820 -1.782 1.00 0.00 H new ATOM 0 HA THR A 1 -13.813 -9.086 -2.054 1.00 0.00 H new ATOM 0 HB THR A 1 -13.762 -9.122 0.402 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.270 -10.482 -0.019 1.00 0.00 H new ATOM 0 HG21 THR A 1 -14.097 -11.544 0.768 1.00 0.00 H new ATOM 0 HG22 THR A 1 -14.866 -10.985 -0.737 1.00 0.00 H new ATOM 0 HG23 THR A 1 -13.328 -11.877 -0.802 1.00 0.00 H new ATOM 17 N ASP A 2 -12.761 -6.974 -0.703 1.00 0.00 N ATOM 18 CA ASP A 2 -12.118 -5.696 -0.423 1.00 0.00 C ATOM 19 C ASP A 2 -10.892 -5.904 0.452 1.00 0.00 C ATOM 20 O ASP A 2 -9.868 -5.260 0.257 1.00 0.00 O ATOM 21 CB ASP A 2 -13.086 -4.730 0.262 1.00 0.00 C ATOM 22 CG ASP A 2 -12.415 -3.421 0.645 1.00 0.00 C ATOM 23 OD1 ASP A 2 -12.123 -2.609 -0.258 1.00 0.00 O ATOM 24 OD2 ASP A 2 -12.180 -3.198 1.848 1.00 0.00 O ATOM 0 H ASP A 2 -13.716 -7.054 -0.355 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.812 -5.259 -1.374 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.924 -4.525 -0.404 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.496 -5.201 1.155 1.00 0.00 H new ATOM 29 N GLU A 3 -10.999 -6.836 1.392 1.00 0.00 N ATOM 30 CA GLU A 3 -9.906 -7.143 2.310 1.00 0.00 C ATOM 31 C GLU A 3 -8.665 -7.616 1.558 1.00 0.00 C ATOM 32 O GLU A 3 -7.539 -7.309 1.948 1.00 0.00 O ATOM 33 CB GLU A 3 -10.347 -8.208 3.310 1.00 0.00 C ATOM 34 CG GLU A 3 -11.423 -7.732 4.271 1.00 0.00 C ATOM 35 CD GLU A 3 -10.939 -6.610 5.164 1.00 0.00 C ATOM 36 OE1 GLU A 3 -10.256 -6.898 6.168 1.00 0.00 O ATOM 37 OE2 GLU A 3 -11.241 -5.437 4.871 1.00 0.00 O ATOM 0 H GLU A 3 -11.838 -7.397 1.540 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.649 -6.229 2.845 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.717 -9.076 2.764 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.480 -8.538 3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.290 -7.394 3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.752 -8.568 4.888 1.00 0.00 H new ATOM 44 N ASP A 4 -8.876 -8.363 0.477 1.00 0.00 N ATOM 45 CA ASP A 4 -7.765 -8.849 -0.339 1.00 0.00 C ATOM 46 C ASP A 4 -7.077 -7.685 -1.033 1.00 0.00 C ATOM 47 O ASP A 4 -5.851 -7.637 -1.140 1.00 0.00 O ATOM 48 CB ASP A 4 -8.247 -9.849 -1.394 1.00 0.00 C ATOM 49 CG ASP A 4 -8.925 -11.059 -0.794 1.00 0.00 C ATOM 50 OD1 ASP A 4 -8.226 -11.937 -0.249 1.00 0.00 O ATOM 51 OD2 ASP A 4 -10.167 -11.137 -0.861 1.00 0.00 O ATOM 0 H ASP A 4 -9.799 -8.644 0.147 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.062 -9.352 0.325 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.940 -9.349 -2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.397 -10.175 -1.993 1.00 0.00 H new ATOM 56 N VAL A 5 -7.881 -6.742 -1.497 1.00 0.00 N ATOM 57 CA VAL A 5 -7.370 -5.566 -2.179 1.00 0.00 C ATOM 58 C VAL A 5 -6.740 -4.598 -1.191 1.00 0.00 C ATOM 59 O VAL A 5 -5.661 -4.060 -1.434 1.00 0.00 O ATOM 60 CB VAL A 5 -8.486 -4.861 -2.967 1.00 0.00 C ATOM 61 CG1 VAL A 5 -7.999 -3.540 -3.536 1.00 0.00 C ATOM 62 CG2 VAL A 5 -8.981 -5.774 -4.070 1.00 0.00 C ATOM 0 H VAL A 5 -8.897 -6.770 -1.412 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.604 -5.896 -2.880 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.312 -4.642 -2.290 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.808 -3.062 -4.089 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.681 -2.888 -2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.158 -3.720 -4.206 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.772 -5.274 -4.629 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.157 -6.012 -4.742 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.371 -6.694 -3.634 1.00 0.00 H new ATOM 72 N LYS A 6 -7.415 -4.403 -0.071 1.00 0.00 N ATOM 73 CA LYS A 6 -6.923 -3.575 1.010 1.00 0.00 C ATOM 74 C LYS A 6 -5.513 -3.992 1.402 1.00 0.00 C ATOM 75 O LYS A 6 -4.677 -3.157 1.748 1.00 0.00 O ATOM 76 CB LYS A 6 -7.872 -3.713 2.197 1.00 0.00 C ATOM 77 CG LYS A 6 -7.450 -2.942 3.426 1.00 0.00 C ATOM 78 CD LYS A 6 -8.444 -3.123 4.560 1.00 0.00 C ATOM 79 CE LYS A 6 -9.799 -2.526 4.214 1.00 0.00 C ATOM 80 NZ LYS A 6 -10.822 -2.843 5.241 1.00 0.00 N ATOM 0 H LYS A 6 -8.328 -4.820 0.112 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.884 -2.534 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.864 -3.377 1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.959 -4.768 2.457 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.464 -3.277 3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.363 -1.883 3.182 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.558 -4.185 4.779 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.057 -2.651 5.463 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.705 -1.444 4.117 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.126 -2.906 3.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.485 -2.046 5.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.343 -3.698 4.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.356 -3.007 6.156 1.00 0.00 H new ATOM 94 N LYS A 7 -5.259 -5.289 1.301 1.00 0.00 N ATOM 95 CA LYS A 7 -3.967 -5.854 1.646 1.00 0.00 C ATOM 96 C LYS A 7 -2.865 -5.255 0.780 1.00 0.00 C ATOM 97 O LYS A 7 -1.908 -4.678 1.298 1.00 0.00 O ATOM 98 CB LYS A 7 -4.001 -7.376 1.487 1.00 0.00 C ATOM 99 CG LYS A 7 -2.696 -8.063 1.859 1.00 0.00 C ATOM 100 CD LYS A 7 -2.818 -9.578 1.788 1.00 0.00 C ATOM 101 CE LYS A 7 -3.750 -10.113 2.866 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.832 -11.597 2.847 1.00 0.00 N ATOM 0 H LYS A 7 -5.941 -5.975 0.979 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.751 -5.611 2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.802 -7.779 2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.246 -7.618 0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.905 -7.730 1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.404 -7.768 2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.191 -9.869 0.806 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.832 -10.029 1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.400 -9.782 3.844 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.746 -9.693 2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.477 -11.919 3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.190 -11.913 1.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.886 -11.999 3.008 1.00 0.00 H new ATOM 116 N TRP A 8 -3.007 -5.377 -0.537 1.00 0.00 N ATOM 117 CA TRP A 8 -1.989 -4.877 -1.450 1.00 0.00 C ATOM 118 C TRP A 8 -2.008 -3.360 -1.517 1.00 0.00 C ATOM 119 O TRP A 8 -0.965 -2.731 -1.707 1.00 0.00 O ATOM 120 CB TRP A 8 -2.136 -5.484 -2.855 1.00 0.00 C ATOM 121 CG TRP A 8 -3.236 -4.914 -3.705 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.451 -5.471 -3.934 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.209 -3.695 -4.461 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.184 -4.684 -4.788 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.444 -3.585 -5.120 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.262 -2.688 -4.638 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -4.754 -2.509 -5.946 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -2.570 -1.619 -5.456 1.00 0.00 C ATOM 129 CH2 TRP A 8 -3.807 -1.537 -6.102 1.00 0.00 C ATOM 0 H TRP A 8 -3.810 -5.814 -0.991 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.023 -5.189 -1.054 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.192 -5.358 -3.385 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.302 -6.556 -2.751 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.794 -6.401 -3.506 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.127 -4.887 -5.120 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.303 -2.743 -4.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.709 -2.445 -6.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.843 -0.833 -5.599 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.018 -0.689 -6.737 1.00 0.00 H new ATOM 140 N ARG A 9 -3.194 -2.775 -1.372 1.00 0.00 N ATOM 141 CA ARG A 9 -3.349 -1.336 -1.475 1.00 0.00 C ATOM 142 C ARG A 9 -2.435 -0.607 -0.509 1.00 0.00 C ATOM 143 O ARG A 9 -1.644 0.244 -0.915 1.00 0.00 O ATOM 144 CB ARG A 9 -4.797 -0.910 -1.237 1.00 0.00 C ATOM 145 CG ARG A 9 -5.669 -1.015 -2.471 1.00 0.00 C ATOM 146 CD ARG A 9 -6.992 -0.290 -2.281 1.00 0.00 C ATOM 147 NE ARG A 9 -7.746 -0.787 -1.129 1.00 0.00 N ATOM 148 CZ ARG A 9 -9.045 -1.093 -1.162 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.747 -0.914 -2.276 1.00 0.00 N ATOM 150 NH2 ARG A 9 -9.649 -1.550 -0.071 1.00 0.00 N ATOM 0 H ARG A 9 -4.060 -3.280 -1.183 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.069 -1.062 -2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.224 -1.528 -0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.810 0.119 -0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.142 -0.594 -3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.857 -2.065 -2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.803 0.776 -2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.596 -0.402 -3.181 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.248 -0.907 -0.247 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.294 -0.541 -3.110 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.739 -1.149 -2.297 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.120 -1.667 0.793 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.642 -1.783 -0.097 1.00 0.00 H new ATOM 164 N GLU A 10 -2.532 -0.948 0.763 1.00 0.00 N ATOM 165 CA GLU A 10 -1.709 -0.316 1.780 1.00 0.00 C ATOM 166 C GLU A 10 -0.257 -0.761 1.651 1.00 0.00 C ATOM 167 O GLU A 10 0.664 -0.016 1.992 1.00 0.00 O ATOM 168 CB GLU A 10 -2.256 -0.619 3.168 1.00 0.00 C ATOM 169 CG GLU A 10 -2.270 -2.094 3.516 1.00 0.00 C ATOM 170 CD GLU A 10 -2.817 -2.355 4.901 1.00 0.00 C ATOM 171 OE1 GLU A 10 -4.049 -2.498 5.040 1.00 0.00 O ATOM 172 OE2 GLU A 10 -2.016 -2.424 5.855 1.00 0.00 O ATOM 0 H GLU A 10 -3.172 -1.659 1.117 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.740 0.763 1.632 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.657 -0.087 3.907 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.271 -0.229 3.240 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.872 -2.631 2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.257 -2.490 3.448 1.00 0.00 H new ATOM 179 N GLU A 11 -0.066 -1.973 1.142 1.00 0.00 N ATOM 180 CA GLU A 11 1.266 -2.527 0.935 1.00 0.00 C ATOM 181 C GLU A 11 2.053 -1.642 -0.026 1.00 0.00 C ATOM 182 O GLU A 11 3.116 -1.129 0.315 1.00 0.00 O ATOM 183 CB GLU A 11 1.153 -3.948 0.374 1.00 0.00 C ATOM 184 CG GLU A 11 2.487 -4.617 0.090 1.00 0.00 C ATOM 185 CD GLU A 11 2.316 -5.980 -0.547 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.134 -6.970 0.192 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.352 -6.068 -1.793 1.00 0.00 O ATOM 0 H GLU A 11 -0.825 -2.595 0.863 1.00 0.00 H new ATOM 0 HA GLU A 11 1.793 -2.564 1.889 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.596 -4.562 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.572 -3.917 -0.548 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.078 -3.981 -0.569 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.046 -4.719 1.020 1.00 0.00 H new ATOM 194 N ARG A 12 1.497 -1.436 -1.215 1.00 0.00 N ATOM 195 CA ARG A 12 2.125 -0.596 -2.226 1.00 0.00 C ATOM 196 C ARG A 12 2.104 0.867 -1.802 1.00 0.00 C ATOM 197 O ARG A 12 2.988 1.644 -2.172 1.00 0.00 O ATOM 198 CB ARG A 12 1.429 -0.771 -3.579 1.00 0.00 C ATOM 199 CG ARG A 12 1.650 -2.140 -4.202 1.00 0.00 C ATOM 200 CD ARG A 12 0.957 -2.266 -5.551 1.00 0.00 C ATOM 201 NE ARG A 12 1.490 -1.328 -6.542 1.00 0.00 N ATOM 202 CZ ARG A 12 1.057 -1.248 -7.801 1.00 0.00 C ATOM 203 NH1 ARG A 12 0.095 -2.053 -8.233 1.00 0.00 N ATOM 204 NH2 ARG A 12 1.595 -0.361 -8.629 1.00 0.00 N ATOM 0 H ARG A 12 0.607 -1.843 -1.503 1.00 0.00 H new ATOM 0 HA ARG A 12 3.164 -0.907 -2.329 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.359 -0.607 -3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.790 -0.005 -4.266 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.719 -2.315 -4.325 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.276 -2.911 -3.528 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.071 -3.285 -5.921 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.111 -2.090 -5.426 1.00 0.00 H new ATOM 0 HE ARG A 12 2.238 -0.698 -6.252 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.318 -2.739 -7.601 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.231 -1.986 -9.197 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.338 0.257 -8.302 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.266 -0.298 -9.592 1.00 0.00 H new ATOM 218 N LYS A 13 1.091 1.231 -1.023 1.00 0.00 N ATOM 219 CA LYS A 13 0.942 2.589 -0.529 1.00 0.00 C ATOM 220 C LYS A 13 2.160 3.008 0.290 1.00 0.00 C ATOM 221 O LYS A 13 2.770 4.044 0.033 1.00 0.00 O ATOM 222 CB LYS A 13 -0.310 2.695 0.342 1.00 0.00 C ATOM 223 CG LYS A 13 -0.805 4.118 0.519 1.00 0.00 C ATOM 224 CD LYS A 13 -1.419 4.655 -0.762 1.00 0.00 C ATOM 225 CE LYS A 13 -1.553 6.163 -0.712 1.00 0.00 C ATOM 226 NZ LYS A 13 -2.323 6.700 -1.865 1.00 0.00 N ATOM 0 H LYS A 13 0.355 0.594 -0.719 1.00 0.00 H new ATOM 0 HA LYS A 13 0.850 3.252 -1.389 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.104 2.095 -0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.098 2.268 1.322 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.544 4.151 1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.023 4.758 0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.800 4.370 -1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.400 4.205 -0.916 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.046 6.451 0.217 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.561 6.613 -0.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.388 7.735 -1.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.841 6.449 -2.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.280 6.292 -1.864 1.00 0.00 H new ATOM 240 N LYS A 14 2.516 2.192 1.270 1.00 0.00 N ATOM 241 CA LYS A 14 3.630 2.504 2.151 1.00 0.00 C ATOM 242 C LYS A 14 4.948 2.510 1.391 1.00 0.00 C ATOM 243 O LYS A 14 5.852 3.278 1.712 1.00 0.00 O ATOM 244 CB LYS A 14 3.692 1.497 3.290 1.00 0.00 C ATOM 245 CG LYS A 14 2.451 1.500 4.159 1.00 0.00 C ATOM 246 CD LYS A 14 2.485 0.366 5.160 1.00 0.00 C ATOM 247 CE LYS A 14 1.244 0.362 6.032 1.00 0.00 C ATOM 248 NZ LYS A 14 1.339 -0.641 7.123 1.00 0.00 N ATOM 0 H LYS A 14 2.049 1.309 1.475 1.00 0.00 H new ATOM 0 HA LYS A 14 3.469 3.502 2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.835 0.499 2.876 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.562 1.713 3.910 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.374 2.452 4.685 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.564 1.410 3.532 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.564 -0.585 4.633 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.372 0.458 5.787 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.098 1.353 6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.369 0.149 5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.472 -0.613 7.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.453 -1.590 6.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.159 -0.423 7.724 1.00 0.00 H new ATOM 262 N MET A 15 5.046 1.670 0.370 1.00 0.00 N ATOM 263 CA MET A 15 6.286 1.540 -0.384 1.00 0.00 C ATOM 264 C MET A 15 6.682 2.863 -1.016 1.00 0.00 C ATOM 265 O MET A 15 7.829 3.294 -0.898 1.00 0.00 O ATOM 266 CB MET A 15 6.163 0.468 -1.464 1.00 0.00 C ATOM 267 CG MET A 15 5.809 -0.902 -0.919 1.00 0.00 C ATOM 268 SD MET A 15 6.912 -1.437 0.401 1.00 0.00 S ATOM 269 CE MET A 15 6.111 -2.959 0.901 1.00 0.00 C ATOM 0 H MET A 15 4.287 1.071 0.046 1.00 0.00 H new ATOM 0 HA MET A 15 7.064 1.241 0.319 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.401 0.773 -2.182 1.00 0.00 H new ATOM 0 HB3 MET A 15 7.105 0.402 -2.008 1.00 0.00 H new ATOM 0 HG2 MET A 15 4.785 -0.886 -0.546 1.00 0.00 H new ATOM 0 HG3 MET A 15 5.841 -1.630 -1.730 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.674 -3.416 1.715 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.097 -2.743 1.237 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.074 -3.646 0.055 1.00 0.00 H new ATOM 279 N TRP A 16 5.732 3.523 -1.670 1.00 0.00 N ATOM 280 CA TRP A 16 6.035 4.777 -2.338 1.00 0.00 C ATOM 281 C TRP A 16 6.113 5.919 -1.327 1.00 0.00 C ATOM 282 O TRP A 16 6.895 6.853 -1.499 1.00 0.00 O ATOM 283 CB TRP A 16 5.014 5.083 -3.450 1.00 0.00 C ATOM 284 CG TRP A 16 3.684 5.588 -2.978 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.538 4.867 -2.810 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.360 6.940 -2.637 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.527 5.690 -2.383 1.00 0.00 N ATOM 288 CE2 TRP A 16 2.009 6.968 -2.268 1.00 0.00 C ATOM 289 CE3 TRP A 16 4.091 8.129 -2.604 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.373 8.142 -1.875 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.461 9.290 -2.213 1.00 0.00 C ATOM 292 CH2 TRP A 16 2.114 9.290 -1.854 1.00 0.00 C ATOM 0 H TRP A 16 4.763 3.215 -1.750 1.00 0.00 H new ATOM 0 HA TRP A 16 7.011 4.678 -2.814 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.446 5.823 -4.124 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.854 4.176 -4.033 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.441 3.806 -2.987 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.570 5.398 -2.183 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.135 8.138 -2.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.330 8.146 -1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.019 10.214 -2.184 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.647 10.216 -1.553 1.00 0.00 H new ATOM 303 N LEU A 17 5.315 5.822 -0.264 1.00 0.00 N ATOM 304 CA LEU A 17 5.275 6.850 0.774 1.00 0.00 C ATOM 305 C LEU A 17 6.604 6.926 1.510 1.00 0.00 C ATOM 306 O LEU A 17 7.120 8.009 1.788 1.00 0.00 O ATOM 307 CB LEU A 17 4.152 6.557 1.768 1.00 0.00 C ATOM 308 CG LEU A 17 2.766 7.046 1.352 1.00 0.00 C ATOM 309 CD1 LEU A 17 1.698 6.440 2.248 1.00 0.00 C ATOM 310 CD2 LEU A 17 2.704 8.565 1.415 1.00 0.00 C ATOM 0 H LEU A 17 4.685 5.037 -0.099 1.00 0.00 H new ATOM 0 HA LEU A 17 5.086 7.810 0.293 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.105 5.480 1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.408 7.013 2.724 1.00 0.00 H new ATOM 0 HG LEU A 17 2.580 6.728 0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.717 6.799 1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.729 5.353 2.168 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.881 6.733 3.282 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.711 8.901 1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.908 8.896 2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.449 8.988 0.740 1.00 0.00 H new ATOM 322 N LEU A 18 7.154 5.765 1.822 1.00 0.00 N ATOM 323 CA LEU A 18 8.444 5.688 2.485 1.00 0.00 C ATOM 324 C LEU A 18 9.557 6.055 1.515 1.00 0.00 C ATOM 325 O LEU A 18 10.597 6.579 1.914 1.00 0.00 O ATOM 326 CB LEU A 18 8.664 4.283 3.057 1.00 0.00 C ATOM 327 CG LEU A 18 8.089 4.034 4.461 1.00 0.00 C ATOM 328 CD1 LEU A 18 6.623 4.436 4.550 1.00 0.00 C ATOM 329 CD2 LEU A 18 8.248 2.572 4.834 1.00 0.00 C ATOM 0 H LEU A 18 6.726 4.860 1.626 1.00 0.00 H new ATOM 0 HA LEU A 18 8.459 6.400 3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.224 3.559 2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.736 4.086 3.084 1.00 0.00 H new ATOM 0 HG LEU A 18 8.647 4.654 5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.254 4.245 5.558 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.522 5.497 4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.042 3.854 3.834 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.838 2.404 5.830 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.715 1.952 4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.305 2.308 4.827 1.00 0.00 H new ATOM 341 N LYS A 19 9.317 5.800 0.232 1.00 0.00 N ATOM 342 CA LYS A 19 10.262 6.132 -0.814 1.00 0.00 C ATOM 343 C LYS A 19 10.395 7.648 -0.965 1.00 0.00 C ATOM 344 O LYS A 19 11.427 8.148 -1.407 1.00 0.00 O ATOM 345 CB LYS A 19 9.806 5.496 -2.131 1.00 0.00 C ATOM 346 CG LYS A 19 10.803 5.648 -3.257 1.00 0.00 C ATOM 347 CD LYS A 19 12.163 5.117 -2.853 1.00 0.00 C ATOM 348 CE LYS A 19 13.184 5.375 -3.928 1.00 0.00 C ATOM 349 NZ LYS A 19 14.562 5.094 -3.452 1.00 0.00 N ATOM 0 H LYS A 19 8.462 5.358 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 19 11.242 5.738 -0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.617 4.435 -1.966 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.860 5.945 -2.432 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.447 5.113 -4.138 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.887 6.699 -3.534 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.481 5.590 -1.924 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.096 4.046 -2.659 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.964 4.753 -4.796 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.116 6.413 -4.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.205 5.034 -4.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.874 5.859 -2.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.573 4.192 -2.934 1.00 0.00 H new ATOM 363 N ILE A 20 9.347 8.372 -0.577 1.00 0.00 N ATOM 364 CA ILE A 20 9.366 9.835 -0.599 1.00 0.00 C ATOM 365 C ILE A 20 10.496 10.367 0.282 1.00 0.00 C ATOM 366 O ILE A 20 11.088 11.407 0.000 1.00 0.00 O ATOM 367 CB ILE A 20 8.023 10.427 -0.099 1.00 0.00 C ATOM 368 CG1 ILE A 20 6.842 9.888 -0.915 1.00 0.00 C ATOM 369 CG2 ILE A 20 8.047 11.949 -0.155 1.00 0.00 C ATOM 370 CD1 ILE A 20 6.881 10.259 -2.382 1.00 0.00 C ATOM 0 H ILE A 20 8.472 7.969 -0.243 1.00 0.00 H new ATOM 0 HA ILE A 20 9.524 10.140 -1.633 1.00 0.00 H new ATOM 0 HB ILE A 20 7.893 10.118 0.938 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.820 8.802 -0.827 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.914 10.262 -0.482 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.094 12.341 0.201 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.852 12.324 0.477 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.212 12.273 -1.183 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.011 9.839 -2.887 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.871 11.344 -2.483 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.790 9.861 -2.834 1.00 0.00 H new ATOM 382 N SER A 21 10.801 9.630 1.340 1.00 0.00 N ATOM 383 CA SER A 21 11.821 10.044 2.289 1.00 0.00 C ATOM 384 C SER A 21 13.151 9.345 2.003 1.00 0.00 C ATOM 385 O SER A 21 14.166 9.637 2.639 1.00 0.00 O ATOM 386 CB SER A 21 11.348 9.739 3.715 1.00 0.00 C ATOM 387 OG SER A 21 12.264 10.222 4.685 1.00 0.00 O ATOM 0 H SER A 21 10.355 8.740 1.562 1.00 0.00 H new ATOM 0 HA SER A 21 11.982 11.117 2.186 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.371 10.193 3.879 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.224 8.663 3.835 1.00 0.00 H new ATOM 0 HG SER A 21 13.163 10.257 4.297 1.00 0.00 H new ATOM 393 N ASN A 22 13.151 8.430 1.040 1.00 0.00 N ATOM 394 CA ASN A 22 14.361 7.691 0.701 1.00 0.00 C ATOM 395 C ASN A 22 14.779 7.993 -0.731 1.00 0.00 C ATOM 396 O ASN A 22 14.654 7.106 -1.602 1.00 0.00 O ATOM 397 CB ASN A 22 14.160 6.180 0.884 1.00 0.00 C ATOM 398 CG ASN A 22 13.856 5.793 2.321 1.00 0.00 C ATOM 399 OD1 ASN A 22 14.233 6.491 3.264 1.00 0.00 O ATOM 400 ND2 ASN A 22 13.182 4.667 2.501 1.00 0.00 N ATOM 401 OXT ASN A 22 15.217 9.132 -0.991 1.00 0.00 O ATOM 0 H ASN A 22 12.332 8.183 0.484 1.00 0.00 H new ATOM 0 HA ASN A 22 15.151 8.012 1.379 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.344 5.847 0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 22 15.058 5.657 0.554 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.959 4.352 3.445 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.886 4.115 1.696 1.00 0.00 H new TER 408 ASN A 22