USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 297 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 4 SER OG : rot 132:sc= 1.28 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0804 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -144:sc= -0.0485 (180deg=-0.0868) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -172:sc= 1.39 (180deg=1.34) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -156:sc= -16.5! (180deg=-17.7!) USER MOD Single : A 23 ASN : amide:sc= 0.922 K(o=0.92,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.293 X(o=-0.29,f=-0.5) USER MOD Single : A 28 LYS NZ :NH3+ -128:sc= -0.223 (180deg=-0.605) USER MOD Single : A 30 GLN : amide:sc= 0.16 X(o=0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -19.571 -1.567 1.180 1.00 0.00 N ATOM 2 CA PRO A 1 -19.240 -0.338 0.492 1.00 0.00 C ATOM 3 C PRO A 1 -19.130 0.797 1.500 1.00 0.00 C ATOM 4 O PRO A 1 -20.076 1.073 2.234 1.00 0.00 O ATOM 5 CB PRO A 1 -20.401 -0.103 -0.472 1.00 0.00 C ATOM 6 CG PRO A 1 -21.580 -0.745 0.257 1.00 0.00 C ATOM 7 CD PRO A 1 -20.940 -1.959 0.926 1.00 0.00 C ATOM 0 H2 PRO A 1 -19.430 -1.447 2.183 1.00 0.00 H new ATOM 0 H3 PRO A 1 -18.941 -2.309 0.877 1.00 0.00 H new ATOM 0 HA PRO A 1 -18.287 -0.390 -0.035 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -20.567 0.959 -0.654 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -20.223 -0.568 -1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -22.023 -0.067 0.987 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -22.374 -1.034 -0.432 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -21.455 -2.217 1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -20.986 -2.836 0.280 1.00 0.00 H new ATOM 15 N PRO A 2 -17.969 1.455 1.536 1.00 0.00 N ATOM 16 CA PRO A 2 -17.684 2.559 2.427 1.00 0.00 C ATOM 17 C PRO A 2 -18.450 3.793 1.973 1.00 0.00 C ATOM 18 O PRO A 2 -19.383 3.689 1.179 1.00 0.00 O ATOM 19 CB PRO A 2 -16.177 2.777 2.311 1.00 0.00 C ATOM 20 CG PRO A 2 -15.880 2.334 0.879 1.00 0.00 C ATOM 21 CD PRO A 2 -16.835 1.158 0.688 1.00 0.00 C ATOM 0 HA PRO A 2 -17.982 2.361 3.457 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -15.905 3.820 2.476 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.625 2.184 3.040 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -16.070 3.131 0.161 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.839 2.035 0.755 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -17.137 1.060 -0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.364 0.217 0.973 1.00 0.00 H new ATOM 29 N LEU A 3 -18.055 4.963 2.480 1.00 0.00 N ATOM 30 CA LEU A 3 -18.706 6.209 2.126 1.00 0.00 C ATOM 31 C LEU A 3 -18.115 6.752 0.833 1.00 0.00 C ATOM 32 O LEU A 3 -18.421 7.872 0.430 1.00 0.00 O ATOM 33 CB LEU A 3 -18.534 7.213 3.262 1.00 0.00 C ATOM 34 CG LEU A 3 -19.904 7.589 3.821 1.00 0.00 C ATOM 35 CD1 LEU A 3 -19.860 7.551 5.346 1.00 0.00 C ATOM 36 CD2 LEU A 3 -20.274 8.994 3.356 1.00 0.00 C ATOM 0 H LEU A 3 -17.283 5.065 3.139 1.00 0.00 H new ATOM 0 HA LEU A 3 -19.771 6.035 1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.913 6.785 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -18.020 8.104 2.900 1.00 0.00 H new ATOM 0 HG LEU A 3 -20.650 6.880 3.463 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.838 7.819 5.745 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.596 6.547 5.677 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -19.114 8.260 5.706 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.252 9.263 3.755 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.528 9.704 3.714 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -20.306 9.020 2.267 1.00 0.00 H new ATOM 48 N SER A 4 -17.265 5.954 0.183 1.00 0.00 N ATOM 49 CA SER A 4 -16.638 6.358 -1.060 1.00 0.00 C ATOM 50 C SER A 4 -16.698 5.215 -2.064 1.00 0.00 C ATOM 51 O SER A 4 -17.658 4.449 -2.079 1.00 0.00 O ATOM 52 CB SER A 4 -15.192 6.765 -0.790 1.00 0.00 C ATOM 53 OG SER A 4 -15.139 7.570 0.366 1.00 0.00 O ATOM 0 H SER A 4 -17.000 5.023 0.505 1.00 0.00 H new ATOM 0 HA SER A 4 -17.170 7.212 -1.480 1.00 0.00 H new ATOM 0 HB2 SER A 4 -14.572 5.878 -0.658 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.791 7.310 -1.644 1.00 0.00 H new ATOM 0 HG SER A 4 -14.426 7.248 0.956 1.00 0.00 H new ATOM 59 N GLN A 5 -15.667 5.102 -2.904 1.00 0.00 N ATOM 60 CA GLN A 5 -15.608 4.056 -3.905 1.00 0.00 C ATOM 61 C GLN A 5 -14.444 4.312 -4.852 1.00 0.00 C ATOM 62 O GLN A 5 -13.707 3.390 -5.196 1.00 0.00 O ATOM 63 CB GLN A 5 -16.928 4.013 -4.671 1.00 0.00 C ATOM 64 CG GLN A 5 -17.598 2.659 -4.454 1.00 0.00 C ATOM 65 CD GLN A 5 -18.944 2.600 -5.162 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.020 2.799 -6.372 1.00 0.00 O ATOM 67 NE2 GLN A 5 -20.007 2.326 -4.402 1.00 0.00 N ATOM 0 H GLN A 5 -14.863 5.729 -2.904 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.451 3.092 -3.421 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.584 4.814 -4.331 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.750 4.176 -5.734 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -16.951 1.865 -4.827 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.736 2.484 -3.387 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.891 2.168 -3.401 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.935 2.274 -4.822 1.00 0.00 H new ATOM 76 N GLU A 6 -14.279 5.568 -5.274 1.00 0.00 N ATOM 77 CA GLU A 6 -13.206 5.934 -6.176 1.00 0.00 C ATOM 78 C GLU A 6 -11.989 5.056 -5.919 1.00 0.00 C ATOM 79 O GLU A 6 -11.685 4.166 -6.710 1.00 0.00 O ATOM 80 CB GLU A 6 -12.861 7.408 -5.982 1.00 0.00 C ATOM 81 CG GLU A 6 -14.005 8.272 -6.502 1.00 0.00 C ATOM 82 CD GLU A 6 -13.778 8.655 -7.958 1.00 0.00 C ATOM 83 OE1 GLU A 6 -13.950 7.760 -8.813 1.00 0.00 O ATOM 84 OE2 GLU A 6 -13.437 9.835 -8.187 1.00 0.00 O ATOM 0 H GLU A 6 -14.881 6.344 -5.000 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.526 5.781 -7.207 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.686 7.615 -4.926 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.939 7.649 -6.512 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.947 7.731 -6.407 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.091 9.173 -5.894 1.00 0.00 H new ATOM 91 N THR A 7 -11.293 5.309 -4.809 1.00 0.00 N ATOM 92 CA THR A 7 -10.116 4.540 -4.457 1.00 0.00 C ATOM 93 C THR A 7 -10.525 3.287 -3.695 1.00 0.00 C ATOM 94 O THR A 7 -10.813 2.256 -4.299 1.00 0.00 O ATOM 95 CB THR A 7 -9.179 5.402 -3.616 1.00 0.00 C ATOM 96 OG1 THR A 7 -9.630 6.738 -3.630 1.00 0.00 O ATOM 97 CG2 THR A 7 -7.769 5.335 -4.195 1.00 0.00 C ATOM 0 H THR A 7 -11.531 6.044 -4.143 1.00 0.00 H new ATOM 0 HA THR A 7 -9.593 4.235 -5.363 1.00 0.00 H new ATOM 0 HB THR A 7 -9.168 5.033 -2.590 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.029 7.292 -3.089 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.099 5.951 -3.594 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.420 4.302 -4.184 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.779 5.704 -5.221 1.00 0.00 H new ATOM 105 N PHE A 8 -10.550 3.378 -2.363 1.00 0.00 N ATOM 106 CA PHE A 8 -10.923 2.254 -1.529 1.00 0.00 C ATOM 107 C PHE A 8 -11.086 1.006 -2.385 1.00 0.00 C ATOM 108 O PHE A 8 -10.356 0.033 -2.211 1.00 0.00 O ATOM 109 CB PHE A 8 -12.220 2.578 -0.792 1.00 0.00 C ATOM 110 CG PHE A 8 -12.312 4.014 -0.335 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.120 5.054 -1.253 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.586 4.306 1.006 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.203 6.385 -0.830 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.668 5.638 1.430 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.477 6.677 0.512 1.00 0.00 C ATOM 0 H PHE A 8 -10.314 4.225 -1.846 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.140 2.065 -0.795 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.064 2.359 -1.446 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.309 1.923 0.075 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.908 4.829 -2.288 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.734 3.504 1.714 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.056 7.187 -1.538 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.879 5.863 2.465 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.541 7.704 0.839 1.00 0.00 H new ATOM 125 N SER A 9 -12.046 1.037 -3.312 1.00 0.00 N ATOM 126 CA SER A 9 -12.297 -0.089 -4.189 1.00 0.00 C ATOM 127 C SER A 9 -10.992 -0.814 -4.485 1.00 0.00 C ATOM 128 O SER A 9 -10.854 -1.997 -4.182 1.00 0.00 O ATOM 129 CB SER A 9 -12.944 0.407 -5.479 1.00 0.00 C ATOM 130 OG SER A 9 -13.398 -0.697 -6.231 1.00 0.00 O ATOM 0 H SER A 9 -12.660 1.837 -3.468 1.00 0.00 H new ATOM 0 HA SER A 9 -12.976 -0.789 -3.703 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.777 1.071 -5.249 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.226 0.986 -6.060 1.00 0.00 H new ATOM 0 HG SER A 9 -13.815 -0.379 -7.059 1.00 0.00 H new ATOM 136 N ASP A 10 -10.032 -0.101 -5.078 1.00 0.00 N ATOM 137 CA ASP A 10 -8.745 -0.678 -5.411 1.00 0.00 C ATOM 138 C ASP A 10 -7.689 -0.179 -4.436 1.00 0.00 C ATOM 139 O ASP A 10 -6.625 -0.781 -4.309 1.00 0.00 O ATOM 140 CB ASP A 10 -8.377 -0.306 -6.844 1.00 0.00 C ATOM 141 CG ASP A 10 -9.248 -1.057 -7.842 1.00 0.00 C ATOM 142 OD1 ASP A 10 -9.596 -2.217 -7.531 1.00 0.00 O ATOM 143 OD2 ASP A 10 -9.549 -0.458 -8.897 1.00 0.00 O ATOM 0 H ASP A 10 -10.131 0.881 -5.335 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.798 -1.764 -5.334 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.497 0.768 -6.987 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.327 -0.537 -7.026 1.00 0.00 H new ATOM 148 N LEU A 11 -7.984 0.925 -3.746 1.00 0.00 N ATOM 149 CA LEU A 11 -7.061 1.498 -2.787 1.00 0.00 C ATOM 150 C LEU A 11 -6.879 0.548 -1.613 1.00 0.00 C ATOM 151 O LEU A 11 -5.828 -0.072 -1.470 1.00 0.00 O ATOM 152 CB LEU A 11 -7.593 2.848 -2.313 1.00 0.00 C ATOM 153 CG LEU A 11 -6.423 3.758 -1.954 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.885 4.809 -0.949 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.300 2.926 -1.341 1.00 0.00 C ATOM 0 H LEU A 11 -8.862 1.436 -3.841 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.090 1.650 -3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.198 3.307 -3.095 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.241 2.712 -1.447 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.058 4.252 -2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.049 5.459 -0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.686 5.404 -1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.250 4.315 -0.048 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.464 3.576 -1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.664 2.431 -0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.969 2.176 -2.059 1.00 0.00 H new ATOM 167 N TRP A 12 -7.908 0.433 -0.770 1.00 0.00 N ATOM 168 CA TRP A 12 -7.853 -0.442 0.384 1.00 0.00 C ATOM 169 C TRP A 12 -7.371 -1.823 -0.036 1.00 0.00 C ATOM 170 O TRP A 12 -6.622 -2.470 0.692 1.00 0.00 O ATOM 171 CB TRP A 12 -9.235 -0.524 1.025 1.00 0.00 C ATOM 172 CG TRP A 12 -9.879 -1.872 0.965 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.027 -2.161 0.315 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.436 -3.127 1.567 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.323 -3.498 0.472 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.373 -4.143 1.237 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.338 -3.510 2.358 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.231 -5.465 1.667 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.185 -4.834 2.794 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.127 -5.812 2.452 1.00 0.00 C ATOM 0 H TRP A 12 -8.787 0.940 -0.873 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.150 -0.041 1.115 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.153 -0.223 2.069 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.890 0.197 0.536 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.622 -1.453 -0.243 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.143 -3.954 0.072 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.600 -2.772 2.634 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.965 -6.210 1.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.332 -5.102 3.400 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.002 -6.829 2.793 1.00 0.00 H new ATOM 191 N LYS A 13 -7.803 -2.274 -1.216 1.00 0.00 N ATOM 192 CA LYS A 13 -7.413 -3.574 -1.726 1.00 0.00 C ATOM 193 C LYS A 13 -5.936 -3.565 -2.093 1.00 0.00 C ATOM 194 O LYS A 13 -5.252 -4.576 -1.950 1.00 0.00 O ATOM 195 CB LYS A 13 -8.270 -3.921 -2.940 1.00 0.00 C ATOM 196 CG LYS A 13 -8.730 -5.372 -2.839 1.00 0.00 C ATOM 197 CD LYS A 13 -8.594 -6.046 -4.202 1.00 0.00 C ATOM 198 CE LYS A 13 -9.795 -5.684 -5.071 1.00 0.00 C ATOM 199 NZ LYS A 13 -9.423 -4.706 -6.105 1.00 0.00 N ATOM 0 H LYS A 13 -8.425 -1.750 -1.832 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.570 -4.331 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.133 -3.257 -2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.699 -3.772 -3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.133 -5.903 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.766 -5.414 -2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.671 -5.727 -4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.533 -7.127 -4.080 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.192 -6.583 -5.542 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.589 -5.274 -4.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.212 -4.046 -6.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.583 -4.176 -5.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.210 -5.204 -6.993 1.00 0.00 H new ATOM 213 N LEU A 14 -5.445 -2.418 -2.567 1.00 0.00 N ATOM 214 CA LEU A 14 -4.054 -2.282 -2.952 1.00 0.00 C ATOM 215 C LEU A 14 -3.157 -2.548 -1.751 1.00 0.00 C ATOM 216 O LEU A 14 -2.176 -3.281 -1.856 1.00 0.00 O ATOM 217 CB LEU A 14 -3.814 -0.880 -3.505 1.00 0.00 C ATOM 218 CG LEU A 14 -3.579 -0.961 -5.010 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.161 -1.458 -5.278 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.584 -1.928 -5.631 1.00 0.00 C ATOM 0 H LEU A 14 -6.000 -1.571 -2.691 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.815 -3.010 -3.727 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.672 -0.242 -3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.952 -0.427 -3.015 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.706 0.028 -5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.993 -1.516 -6.353 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.444 -0.767 -4.835 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.032 -2.446 -4.837 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.416 -1.986 -6.706 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.458 -2.917 -5.190 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.597 -1.572 -5.440 1.00 0.00 H new ATOM 232 N LEU A 15 -3.497 -1.951 -0.606 1.00 0.00 N ATOM 233 CA LEU A 15 -2.724 -2.126 0.607 1.00 0.00 C ATOM 234 C LEU A 15 -2.841 -3.564 1.091 1.00 0.00 C ATOM 235 O LEU A 15 -2.109 -3.982 1.985 1.00 0.00 O ATOM 236 CB LEU A 15 -3.224 -1.155 1.673 1.00 0.00 C ATOM 237 CG LEU A 15 -2.468 0.165 1.552 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.176 1.235 2.379 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.043 -0.016 2.068 1.00 0.00 C ATOM 0 H LEU A 15 -4.308 -1.341 -0.503 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.674 -1.916 0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.294 -0.986 1.553 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.078 -1.581 2.666 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.440 0.473 0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.636 2.178 2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.194 1.365 2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.204 0.927 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.502 0.927 1.982 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.071 -0.324 3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.537 -0.780 1.478 1.00 0.00 H new ATOM 251 N LYS A 16 -3.765 -4.322 0.497 1.00 0.00 N ATOM 252 CA LYS A 16 -3.971 -5.707 0.871 1.00 0.00 C ATOM 253 C LYS A 16 -2.830 -6.563 0.339 1.00 0.00 C ATOM 254 O LYS A 16 -2.919 -7.788 0.336 1.00 0.00 O ATOM 255 CB LYS A 16 -5.310 -6.188 0.318 1.00 0.00 C ATOM 256 CG LYS A 16 -6.066 -6.946 1.405 1.00 0.00 C ATOM 257 CD LYS A 16 -7.196 -7.754 0.772 1.00 0.00 C ATOM 258 CE LYS A 16 -6.874 -9.242 0.870 1.00 0.00 C ATOM 259 NZ LYS A 16 -7.716 -9.898 1.882 1.00 0.00 N ATOM 0 H LYS A 16 -4.380 -3.991 -0.246 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.987 -5.795 1.957 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.900 -5.338 -0.025 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.148 -6.834 -0.545 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.386 -7.609 1.940 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.471 -6.246 2.136 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.138 -7.541 1.278 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.323 -7.466 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.029 -9.716 -0.099 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.823 -9.374 1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.478 -10.909 1.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.549 -9.459 2.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.717 -9.790 1.623 1.00 0.00 H new ATOM 273 N LYS A 17 -1.755 -5.912 -0.112 1.00 0.00 N ATOM 274 CA LYS A 17 -0.604 -6.616 -0.642 1.00 0.00 C ATOM 275 C LYS A 17 0.575 -5.661 -0.766 1.00 0.00 C ATOM 276 O LYS A 17 1.720 -6.055 -0.555 1.00 0.00 O ATOM 277 CB LYS A 17 -0.958 -7.216 -2.000 1.00 0.00 C ATOM 278 CG LYS A 17 0.223 -7.051 -2.952 1.00 0.00 C ATOM 279 CD LYS A 17 0.422 -5.570 -3.264 1.00 0.00 C ATOM 280 CE LYS A 17 0.530 -5.379 -4.774 1.00 0.00 C ATOM 281 NZ LYS A 17 1.740 -4.619 -5.125 1.00 0.00 N ATOM 0 H LYS A 17 -1.666 -4.896 -0.117 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.323 -7.422 0.036 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.205 -8.272 -1.890 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.840 -6.723 -2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.126 -7.464 -2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.042 -7.606 -3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.413 -4.989 -2.872 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.324 -5.202 -2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.552 -6.351 -5.266 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.352 -4.855 -5.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.722 -4.386 -6.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.772 -3.741 -4.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.582 -5.192 -4.917 1.00 0.00 H new ATOM 295 N TRP A 18 0.293 -4.402 -1.109 1.00 0.00 N ATOM 296 CA TRP A 18 1.332 -3.403 -1.256 1.00 0.00 C ATOM 297 C TRP A 18 1.828 -2.965 0.115 1.00 0.00 C ATOM 298 O TRP A 18 3.026 -2.777 0.314 1.00 0.00 O ATOM 299 CB TRP A 18 0.784 -2.213 -2.038 1.00 0.00 C ATOM 300 CG TRP A 18 1.750 -1.590 -2.995 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.644 -1.620 -4.341 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.971 -0.843 -2.708 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.709 -0.947 -4.903 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.560 -0.447 -3.939 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.642 -0.459 -1.533 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.747 0.287 -4.003 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.834 0.278 -1.586 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.388 0.652 -2.816 1.00 0.00 C ATOM 0 H TRP A 18 -0.650 -4.058 -1.289 1.00 0.00 H new ATOM 0 HA TRP A 18 2.173 -3.827 -1.805 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.097 -2.536 -2.592 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.454 -1.452 -1.330 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.848 -2.098 -4.893 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.850 -0.833 -5.907 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.232 -0.737 -0.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.164 0.569 -4.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.329 0.560 -0.669 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.306 1.220 -2.847 1.00 0.00 H new ATOM 319 N LYS A 19 0.901 -2.802 1.062 1.00 0.00 N ATOM 320 CA LYS A 19 1.248 -2.388 2.407 1.00 0.00 C ATOM 321 C LYS A 19 2.578 -3.008 2.812 1.00 0.00 C ATOM 322 O LYS A 19 3.452 -2.322 3.337 1.00 0.00 O ATOM 323 CB LYS A 19 0.141 -2.807 3.369 1.00 0.00 C ATOM 324 CG LYS A 19 0.508 -2.374 4.786 1.00 0.00 C ATOM 325 CD LYS A 19 -0.740 -1.872 5.505 1.00 0.00 C ATOM 326 CE LYS A 19 -0.962 -2.691 6.773 1.00 0.00 C ATOM 327 NZ LYS A 19 -1.414 -4.053 6.449 1.00 0.00 N ATOM 0 H LYS A 19 -0.097 -2.953 0.913 1.00 0.00 H new ATOM 0 HA LYS A 19 1.351 -1.303 2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.805 -2.353 3.072 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.002 -3.887 3.332 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.943 -3.211 5.332 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.263 -1.588 4.753 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.628 -0.817 5.756 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.607 -1.954 4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.036 -2.738 7.346 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.703 -2.199 7.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.558 -4.589 7.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.309 -4.005 5.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.695 -4.528 5.867 1.00 0.00 H new ATOM 341 N MET A 20 2.730 -4.312 2.568 1.00 0.00 N ATOM 342 CA MET A 20 3.950 -5.015 2.910 1.00 0.00 C ATOM 343 C MET A 20 5.156 -4.135 2.614 1.00 0.00 C ATOM 344 O MET A 20 6.064 -4.025 3.434 1.00 0.00 O ATOM 345 CB MET A 20 4.025 -6.317 2.119 1.00 0.00 C ATOM 346 CG MET A 20 5.431 -6.488 1.551 1.00 0.00 C ATOM 347 SD MET A 20 5.471 -6.797 -0.232 1.00 0.00 S ATOM 348 CE MET A 20 4.474 -5.395 -0.792 1.00 0.00 C ATOM 0 H MET A 20 2.016 -4.896 2.133 1.00 0.00 H new ATOM 0 HA MET A 20 3.950 -5.250 3.974 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.776 -7.161 2.763 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.294 -6.306 1.311 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.011 -5.591 1.767 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.921 -7.315 2.064 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.033 -5.626 -1.762 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.681 -5.201 -0.070 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.106 -4.512 -0.883 1.00 0.00 H new ATOM 358 N ARG A 21 5.162 -3.506 1.436 1.00 0.00 N ATOM 359 CA ARG A 21 6.253 -2.641 1.036 1.00 0.00 C ATOM 360 C ARG A 21 5.998 -1.226 1.534 1.00 0.00 C ATOM 361 O ARG A 21 6.910 -0.564 2.025 1.00 0.00 O ATOM 362 CB ARG A 21 6.387 -2.663 -0.484 1.00 0.00 C ATOM 363 CG ARG A 21 7.169 -3.903 -0.907 1.00 0.00 C ATOM 364 CD ARG A 21 6.813 -4.262 -2.347 1.00 0.00 C ATOM 365 NE ARG A 21 6.927 -5.703 -2.573 1.00 0.00 N ATOM 366 CZ ARG A 21 6.442 -6.307 -3.667 1.00 0.00 C ATOM 367 NH1 ARG A 21 5.822 -5.586 -4.611 1.00 0.00 N ATOM 368 NH2 ARG A 21 6.576 -7.631 -3.816 1.00 0.00 N ATOM 0 H ARG A 21 4.415 -3.586 0.746 1.00 0.00 H new ATOM 0 HA ARG A 21 7.185 -2.997 1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.400 -2.667 -0.947 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.897 -1.763 -0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.240 -3.718 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.936 -4.737 -0.245 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.796 -3.936 -2.566 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.473 -3.730 -3.032 1.00 0.00 H new ATOM 0 HE ARG A 21 7.395 -6.272 -1.868 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.719 -4.578 -4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.453 -6.046 -5.443 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.047 -8.180 -3.097 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.207 -8.090 -4.648 1.00 0.00 H new ATOM 382 N ARG A 22 4.752 -0.762 1.408 1.00 0.00 N ATOM 383 CA ARG A 22 4.384 0.570 1.844 1.00 0.00 C ATOM 384 C ARG A 22 4.364 0.627 3.365 1.00 0.00 C ATOM 385 O ARG A 22 3.649 1.439 3.948 1.00 0.00 O ATOM 386 CB ARG A 22 3.016 0.931 1.272 1.00 0.00 C ATOM 387 CG ARG A 22 2.705 2.392 1.582 1.00 0.00 C ATOM 388 CD ARG A 22 2.846 3.223 0.310 1.00 0.00 C ATOM 389 NE ARG A 22 4.120 2.953 -0.356 1.00 0.00 N ATOM 390 CZ ARG A 22 4.558 3.666 -1.402 1.00 0.00 C ATOM 391 NH1 ARG A 22 3.820 4.677 -1.880 1.00 0.00 N ATOM 392 NH2 ARG A 22 5.735 3.369 -1.970 1.00 0.00 N ATOM 0 H ARG A 22 3.984 -1.299 1.005 1.00 0.00 H new ATOM 0 HA ARG A 22 5.117 1.291 1.482 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.005 0.766 0.195 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.249 0.286 1.700 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.694 2.483 1.979 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.383 2.764 2.350 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.023 2.998 -0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.777 4.283 0.555 1.00 0.00 H new ATOM 0 HE ARG A 22 4.700 2.189 -0.009 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.925 4.904 -1.447 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.154 5.220 -2.676 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.297 2.600 -1.606 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.068 3.912 -2.766 1.00 0.00 H new ATOM 406 N ASN A 23 5.154 -0.236 4.007 1.00 0.00 N ATOM 407 CA ASN A 23 5.223 -0.277 5.454 1.00 0.00 C ATOM 408 C ASN A 23 6.477 -1.019 5.893 1.00 0.00 C ATOM 409 O ASN A 23 6.526 -1.563 6.994 1.00 0.00 O ATOM 410 CB ASN A 23 3.972 -0.957 6.002 1.00 0.00 C ATOM 411 CG ASN A 23 3.288 -0.081 7.042 1.00 0.00 C ATOM 412 OD1 ASN A 23 3.227 -0.441 8.216 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.776 1.073 6.610 1.00 0.00 N ATOM 0 H ASN A 23 5.754 -0.915 3.538 1.00 0.00 H new ATOM 0 HA ASN A 23 5.272 0.738 5.848 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.280 -1.167 5.186 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.240 -1.915 6.447 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.309 1.700 7.265 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.852 1.328 5.625 1.00 0.00 H new ATOM 420 N GLN A 24 7.494 -1.040 5.028 1.00 0.00 N ATOM 421 CA GLN A 24 8.740 -1.715 5.331 1.00 0.00 C ATOM 422 C GLN A 24 9.736 -1.489 4.202 1.00 0.00 C ATOM 423 O GLN A 24 10.912 -1.232 4.451 1.00 0.00 O ATOM 424 CB GLN A 24 8.475 -3.205 5.528 1.00 0.00 C ATOM 425 CG GLN A 24 8.822 -3.958 4.248 1.00 0.00 C ATOM 426 CD GLN A 24 8.540 -5.446 4.400 1.00 0.00 C ATOM 427 OE1 GLN A 24 7.444 -5.834 4.798 1.00 0.00 O ATOM 428 NE2 GLN A 24 9.534 -6.279 4.083 1.00 0.00 N ATOM 0 H GLN A 24 7.470 -0.593 4.111 1.00 0.00 H new ATOM 0 HA GLN A 24 9.164 -1.310 6.250 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.071 -3.584 6.358 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.429 -3.368 5.786 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.242 -3.557 3.417 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.874 -3.806 4.006 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.426 -5.908 3.757 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.401 -7.287 4.167 1.00 0.00 H new ATOM 437 N PHE A 25 9.264 -1.586 2.957 1.00 0.00 N ATOM 438 CA PHE A 25 10.115 -1.391 1.801 1.00 0.00 C ATOM 439 C PHE A 25 10.202 0.091 1.467 1.00 0.00 C ATOM 440 O PHE A 25 11.295 0.646 1.378 1.00 0.00 O ATOM 441 CB PHE A 25 9.555 -2.180 0.621 1.00 0.00 C ATOM 442 CG PHE A 25 10.247 -1.881 -0.687 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.182 -0.593 -1.234 1.00 0.00 C ATOM 444 CD2 PHE A 25 10.951 -2.890 -1.355 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.822 -0.316 -2.448 1.00 0.00 C ATOM 446 CE2 PHE A 25 11.591 -2.612 -2.569 1.00 0.00 C ATOM 447 CZ PHE A 25 11.526 -1.325 -3.115 1.00 0.00 C ATOM 0 H PHE A 25 8.292 -1.800 2.732 1.00 0.00 H new ATOM 0 HA PHE A 25 11.120 -1.752 2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.641 -3.246 0.833 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.492 -1.960 0.519 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.639 0.186 -0.720 1.00 0.00 H new ATOM 0 HD2 PHE A 25 11.000 -3.883 -0.934 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.772 0.677 -2.870 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.135 -3.390 -3.084 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.019 -1.110 -4.051 1.00 0.00 H new ATOM 457 N TRP A 26 9.046 0.733 1.282 1.00 0.00 N ATOM 458 CA TRP A 26 9.002 2.146 0.962 1.00 0.00 C ATOM 459 C TRP A 26 10.035 2.897 1.790 1.00 0.00 C ATOM 460 O TRP A 26 10.730 3.771 1.276 1.00 0.00 O ATOM 461 CB TRP A 26 7.600 2.684 1.229 1.00 0.00 C ATOM 462 CG TRP A 26 7.302 2.981 2.664 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.409 2.316 3.430 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.879 4.008 3.526 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.394 2.858 4.697 1.00 0.00 N ATOM 466 CE2 TRP A 26 7.284 3.907 4.812 1.00 0.00 C ATOM 467 CE3 TRP A 26 8.845 5.016 3.353 1.00 0.00 C ATOM 468 CZ2 TRP A 26 7.626 4.757 5.868 1.00 0.00 C ATOM 469 CZ3 TRP A 26 9.196 5.874 4.405 1.00 0.00 C ATOM 470 CH2 TRP A 26 8.590 5.747 5.661 1.00 0.00 C ATOM 0 H TRP A 26 8.131 0.288 1.350 1.00 0.00 H new ATOM 0 HA TRP A 26 9.238 2.290 -0.092 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.460 3.595 0.648 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.873 1.958 0.865 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.801 1.487 3.100 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.799 2.525 5.456 1.00 0.00 H new ATOM 0 HE3 TRP A 26 9.325 5.131 2.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 7.151 4.650 6.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 9.941 6.640 4.245 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.867 6.411 6.466 1.00 0.00 H new ATOM 481 N VAL A 27 10.135 2.554 3.076 1.00 0.00 N ATOM 482 CA VAL A 27 11.080 3.195 3.968 1.00 0.00 C ATOM 483 C VAL A 27 12.395 3.431 3.240 1.00 0.00 C ATOM 484 O VAL A 27 12.968 4.515 3.326 1.00 0.00 O ATOM 485 CB VAL A 27 11.292 2.318 5.199 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.964 1.688 5.611 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.296 1.216 4.871 1.00 0.00 C ATOM 0 H VAL A 27 9.566 1.831 3.517 1.00 0.00 H new ATOM 0 HA VAL A 27 10.687 4.160 4.290 1.00 0.00 H new ATOM 0 HB VAL A 27 11.674 2.928 6.017 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.116 1.062 6.490 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.246 2.474 5.845 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.581 1.078 4.793 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.448 0.589 5.750 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.913 0.607 4.052 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.245 1.664 4.576 1.00 0.00 H new ATOM 497 N LYS A 28 12.873 2.413 2.521 1.00 0.00 N ATOM 498 CA LYS A 28 14.117 2.517 1.784 1.00 0.00 C ATOM 499 C LYS A 28 13.966 3.526 0.654 1.00 0.00 C ATOM 500 O LYS A 28 14.906 4.251 0.337 1.00 0.00 O ATOM 501 CB LYS A 28 14.498 1.145 1.236 1.00 0.00 C ATOM 502 CG LYS A 28 15.145 0.317 2.343 1.00 0.00 C ATOM 503 CD LYS A 28 15.181 -1.151 1.927 1.00 0.00 C ATOM 504 CE LYS A 28 13.763 -1.715 1.933 1.00 0.00 C ATOM 505 NZ LYS A 28 13.278 -1.938 0.562 1.00 0.00 N ATOM 0 H LYS A 28 12.410 1.508 2.439 1.00 0.00 H new ATOM 0 HA LYS A 28 14.909 2.862 2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.613 0.635 0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.187 1.255 0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.156 0.676 2.536 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.584 0.429 3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.618 -1.248 0.933 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.813 -1.719 2.610 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.744 -2.654 2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.096 -1.026 2.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.354 -1.477 0.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.957 -1.536 -0.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.180 -2.959 0.390 1.00 0.00 H new ATOM 519 N VAL A 29 12.778 3.570 0.047 1.00 0.00 N ATOM 520 CA VAL A 29 12.509 4.487 -1.043 1.00 0.00 C ATOM 521 C VAL A 29 13.011 5.877 -0.680 1.00 0.00 C ATOM 522 O VAL A 29 13.163 6.731 -1.551 1.00 0.00 O ATOM 523 CB VAL A 29 11.011 4.510 -1.330 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.704 5.608 -2.343 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.581 3.160 -1.897 1.00 0.00 C ATOM 0 H VAL A 29 11.989 2.975 0.299 1.00 0.00 H new ATOM 0 HA VAL A 29 13.031 4.156 -1.941 1.00 0.00 H new ATOM 0 HB VAL A 29 10.467 4.706 -0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.634 5.625 -2.548 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.011 6.572 -1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.248 5.413 -3.267 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.511 3.176 -2.102 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.125 2.964 -2.821 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.800 2.375 -1.173 1.00 0.00 H new ATOM 535 N GLN A 30 13.269 6.103 0.610 1.00 0.00 N ATOM 536 CA GLN A 30 13.751 7.387 1.079 1.00 0.00 C ATOM 537 C GLN A 30 15.263 7.341 1.248 1.00 0.00 C ATOM 538 O GLN A 30 15.957 8.295 0.903 1.00 0.00 O ATOM 539 CB GLN A 30 13.070 7.732 2.400 1.00 0.00 C ATOM 540 CG GLN A 30 13.983 7.346 3.560 1.00 0.00 C ATOM 541 CD GLN A 30 13.250 7.461 4.889 1.00 0.00 C ATOM 542 OE1 GLN A 30 12.829 8.549 5.276 1.00 0.00 O ATOM 543 NE2 GLN A 30 13.099 6.334 5.589 1.00 0.00 N ATOM 0 H GLN A 30 13.149 5.405 1.344 1.00 0.00 H new ATOM 0 HA GLN A 30 13.511 8.159 0.348 1.00 0.00 H new ATOM 0 HB2 GLN A 30 12.847 8.798 2.438 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.120 7.204 2.480 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.339 6.325 3.424 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.861 7.992 3.567 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.466 5.455 5.225 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.616 6.352 6.487 1.00 0.00 H new ATOM 552 N ARG A 31 15.772 6.228 1.780 1.00 0.00 N ATOM 553 CA ARG A 31 17.196 6.063 1.992 1.00 0.00 C ATOM 554 C ARG A 31 17.845 7.422 2.213 1.00 0.00 C ATOM 555 O ARG A 31 18.339 8.038 1.271 1.00 0.00 O ATOM 556 CB ARG A 31 17.811 5.362 0.784 1.00 0.00 C ATOM 557 CG ARG A 31 19.332 5.369 0.912 1.00 0.00 C ATOM 558 CD ARG A 31 19.858 3.940 0.806 1.00 0.00 C ATOM 559 NE ARG A 31 20.918 3.697 1.785 1.00 0.00 N ATOM 560 CZ ARG A 31 21.836 2.732 1.637 1.00 0.00 C ATOM 561 NH1 ARG A 31 21.807 1.941 0.556 1.00 0.00 N ATOM 562 NH2 ARG A 31 22.782 2.558 2.569 1.00 0.00 N ATOM 0 H ARG A 31 15.209 5.429 2.070 1.00 0.00 H new ATOM 0 HA ARG A 31 17.367 5.451 2.878 1.00 0.00 H new ATOM 0 HB2 ARG A 31 17.445 4.337 0.720 1.00 0.00 H new ATOM 0 HB3 ARG A 31 17.510 5.866 -0.135 1.00 0.00 H new ATOM 0 HG2 ARG A 31 19.771 5.988 0.130 1.00 0.00 H new ATOM 0 HG3 ARG A 31 19.625 5.806 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 31 19.042 3.236 0.966 1.00 0.00 H new ATOM 0 HD3 ARG A 31 20.239 3.763 -0.200 1.00 0.00 H new ATOM 0 HE ARG A 31 20.960 4.287 2.616 1.00 0.00 H new ATOM 0 HH11 ARG A 31 21.086 2.074 -0.154 1.00 0.00 H new ATOM 0 HH12 ARG A 31 22.505 1.206 0.443 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.804 3.160 3.392 1.00 0.00 H new ATOM 0 HH22 ARG A 31 23.480 1.823 2.456 1.00 0.00 H new ATOM 576 N GLY A 32 17.843 7.891 3.464 1.00 0.00 N ATOM 577 CA GLY A 32 18.431 9.173 3.796 1.00 0.00 C ATOM 578 C GLY A 32 19.846 8.983 4.326 1.00 0.00 C ATOM 579 O GLY A 32 20.370 7.871 4.318 1.00 0.00 O ATOM 0 H GLY A 32 17.438 7.395 4.258 1.00 0.00 H new ATOM 0 HA2 GLY A 32 18.449 9.812 2.913 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.820 9.679 4.544 1.00 0.00 H new TER 583 GLY A 32