USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 271 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 Set 1.1: A 6 CYS SG : rot 81:sc= 0.141 USER MOD Set 1.2: A 9 CYS SG : rot -97:sc= 1.43 USER MOD Set 1.3: A 26 CYS SG : rot -152:sc= -2.61 USER MOD Set 1.4: A 29 CYS SG : rot 170:sc= -0.634 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -121:sc= 0 (180deg=-0.0137) USER MOD Single : A 4 TYR OH : rot 180:sc= -0.668 USER MOD Single : A 7 THR OG1 : rot -146:sc= -0.92! USER MOD Single : A 11 TYR OH : rot 30:sc= -0.0862 USER MOD Single : A 13 TYR OH : rot -48:sc= 0.958 USER MOD Single : A 32 SER OG : rot 180:sc= -0.116 USER MOD Single : A 33 LYS NZ :NH3+ -150:sc= -0.795 (180deg=-2.06!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -1.32 K(o=-1.3,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.035 1.575 -2.343 1.00 1.00 N ATOM 2 CA MET A 1 2.389 1.601 -2.868 1.00 1.00 C ATOM 3 C MET A 1 3.378 2.101 -1.813 1.00 1.00 C ATOM 4 O MET A 1 4.083 3.085 -2.034 1.00 1.00 O ATOM 5 CB MET A 1 2.444 2.517 -4.093 1.00 1.00 C ATOM 6 CG MET A 1 1.719 1.884 -5.283 1.00 1.00 C ATOM 7 SD MET A 1 2.257 2.650 -6.803 1.00 1.00 S ATOM 8 CE MET A 1 2.934 1.229 -7.644 1.00 1.00 C ATOM 0 H1 MET A 1 0.660 0.606 -2.397 1.00 1.00 H new ATOM 0 H2 MET A 1 1.041 1.889 -1.352 1.00 1.00 H new ATOM 0 H3 MET A 1 0.433 2.211 -2.904 1.00 1.00 H new ATOM 0 HA MET A 1 2.669 0.586 -3.148 1.00 1.00 H new ATOM 0 HB2 MET A 1 1.988 3.478 -3.854 1.00 1.00 H new ATOM 0 HB3 MET A 1 3.483 2.714 -4.358 1.00 1.00 H new ATOM 0 HG2 MET A 1 1.920 0.813 -5.315 1.00 1.00 H new ATOM 0 HG3 MET A 1 0.642 2.002 -5.168 1.00 1.00 H new ATOM 0 HE1 MET A 1 3.318 1.532 -8.618 1.00 1.00 H new ATOM 0 HE2 MET A 1 3.745 0.807 -7.050 1.00 1.00 H new ATOM 0 HE3 MET A 1 2.154 0.480 -7.778 1.00 1.00 H new ATOM 18 N ASP A 2 3.397 1.403 -0.688 1.00 1.00 N ATOM 19 CA ASP A 2 4.287 1.763 0.403 1.00 1.00 C ATOM 20 C ASP A 2 4.249 3.280 0.605 1.00 1.00 C ATOM 21 O ASP A 2 5.012 4.012 -0.024 1.00 1.00 O ATOM 22 CB ASP A 2 5.730 1.364 0.092 1.00 1.00 C ATOM 23 CG ASP A 2 6.001 -0.142 0.107 1.00 1.00 C ATOM 24 OD1 ASP A 2 5.474 -0.895 -0.725 1.00 1.00 O ATOM 25 OD2 ASP A 2 6.802 -0.542 1.036 1.00 1.00 O ATOM 0 H ASP A 2 2.810 0.589 -0.508 1.00 1.00 H new ATOM 0 HA ASP A 2 3.953 1.238 1.298 1.00 1.00 H new ATOM 0 HB2 ASP A 2 5.996 1.756 -0.889 1.00 1.00 H new ATOM 0 HB3 ASP A 2 6.388 1.844 0.816 1.00 1.00 H new ATOM 31 N ILE A 3 3.355 3.705 1.485 1.00 1.00 N ATOM 32 CA ILE A 3 3.209 5.121 1.778 1.00 1.00 C ATOM 33 C ILE A 3 2.853 5.298 3.256 1.00 1.00 C ATOM 34 O ILE A 3 1.990 4.616 3.805 1.00 1.00 O ATOM 35 CB ILE A 3 2.202 5.765 0.822 1.00 1.00 C ATOM 36 CG1 ILE A 3 2.706 5.712 -0.622 1.00 1.00 C ATOM 37 CG2 ILE A 3 1.865 7.191 1.260 1.00 1.00 C ATOM 38 CD1 ILE A 3 1.690 6.335 -1.580 1.00 1.00 C ATOM 0 H ILE A 3 2.725 3.094 2.005 1.00 1.00 H new ATOM 0 HA ILE A 3 4.151 5.643 1.612 1.00 1.00 H new ATOM 0 HB ILE A 3 1.277 5.190 0.861 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.656 6.241 -0.699 1.00 1.00 H new ATOM 0 HG13 ILE A 3 2.894 4.677 -0.908 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.148 7.626 0.564 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.433 7.172 2.261 1.00 1.00 H new ATOM 0 HG23 ILE A 3 2.773 7.793 1.268 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.073 6.285 -2.599 1.00 1.00 H new ATOM 0 HD12 ILE A 3 0.749 5.788 -1.518 1.00 1.00 H new ATOM 0 HD13 ILE A 3 1.523 7.377 -1.306 1.00 1.00 H new ATOM 50 N TYR A 4 3.547 6.242 3.894 1.00 1.00 N ATOM 51 CA TYR A 4 3.331 6.531 5.297 1.00 1.00 C ATOM 52 C TYR A 4 2.726 7.920 5.451 1.00 1.00 C ATOM 53 O TYR A 4 3.478 8.890 5.537 1.00 1.00 O ATOM 54 CB TYR A 4 4.657 6.434 6.046 1.00 1.00 C ATOM 55 CG TYR A 4 5.231 5.036 6.075 1.00 1.00 C ATOM 56 CD1 TYR A 4 4.889 4.162 7.114 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.103 4.617 5.064 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.420 2.867 7.141 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.634 3.321 5.092 1.00 1.00 C ATOM 60 CZ TYR A 4 6.293 2.447 6.131 1.00 1.00 C ATOM 61 OH TYR A 4 6.810 1.185 6.156 1.00 1.00 O ATOM 0 H TYR A 4 4.264 6.817 3.452 1.00 1.00 H new ATOM 0 HA TYR A 4 2.636 5.805 5.718 1.00 1.00 H new ATOM 0 HB2 TYR A 4 5.379 7.105 5.580 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.514 6.781 7.069 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.216 4.487 7.894 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.366 5.292 4.263 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.156 2.192 7.941 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.307 2.996 4.312 1.00 1.00 H new ATOM 0 HH TYR A 4 7.396 1.056 5.381 1.00 1.00 H new ATOM 71 N VAL A 5 1.403 7.991 5.482 1.00 1.00 N ATOM 72 CA VAL A 5 0.726 9.267 5.626 1.00 1.00 C ATOM 73 C VAL A 5 0.383 9.495 7.100 1.00 1.00 C ATOM 74 O VAL A 5 -0.420 8.761 7.675 1.00 1.00 O ATOM 75 CB VAL A 5 -0.501 9.315 4.713 1.00 1.00 C ATOM 76 CG1 VAL A 5 -1.162 10.694 4.755 1.00 1.00 C ATOM 77 CG2 VAL A 5 -0.132 8.927 3.280 1.00 1.00 C ATOM 0 H VAL A 5 0.782 7.185 5.410 1.00 1.00 H new ATOM 0 HA VAL A 5 1.379 10.082 5.314 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.223 8.587 5.082 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -2.031 10.701 4.097 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.477 10.916 5.775 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.450 11.449 4.423 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -1.021 8.969 2.651 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.617 9.620 2.897 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.272 7.915 3.270 1.00 1.00 H new ATOM 87 N CYS A 6 1.008 10.515 7.669 1.00 1.00 N ATOM 88 CA CYS A 6 0.779 10.848 9.065 1.00 1.00 C ATOM 89 C CYS A 6 -0.731 10.939 9.295 1.00 1.00 C ATOM 90 O CYS A 6 -1.486 11.250 8.376 1.00 1.00 O ATOM 91 CB CYS A 6 1.496 12.139 9.463 1.00 1.00 C ATOM 92 SG CYS A 6 1.488 12.499 11.257 1.00 1.00 S ATOM 0 H CYS A 6 1.673 11.122 7.189 1.00 1.00 H new ATOM 0 HA CYS A 6 1.196 10.068 9.701 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.530 12.084 9.122 1.00 1.00 H new ATOM 0 HB3 CYS A 6 1.031 12.973 8.937 1.00 1.00 H new ATOM 0 HG CYS A 6 2.427 11.815 11.841 1.00 1.00 H new ATOM 97 N THR A 7 -1.126 10.661 10.529 1.00 1.00 N ATOM 98 CA THR A 7 -2.533 10.708 10.893 1.00 1.00 C ATOM 99 C THR A 7 -2.806 11.896 11.815 1.00 1.00 C ATOM 100 O THR A 7 -3.829 11.936 12.497 1.00 1.00 O ATOM 101 CB THR A 7 -2.906 9.359 11.512 1.00 1.00 C ATOM 102 OG1 THR A 7 -1.971 9.195 12.575 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.616 8.185 10.576 1.00 1.00 C ATOM 0 H THR A 7 -0.497 10.403 11.289 1.00 1.00 H new ATOM 0 HA THR A 7 -3.163 10.866 10.018 1.00 1.00 H new ATOM 0 HB THR A 7 -3.964 9.360 11.775 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.752 8.245 12.675 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.899 7.252 11.064 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.190 8.302 9.657 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.552 8.163 10.339 1.00 1.00 H new ATOM 111 N VAL A 8 -1.874 12.838 11.806 1.00 1.00 N ATOM 112 CA VAL A 8 -2.001 14.026 12.633 1.00 1.00 C ATOM 113 C VAL A 8 -2.136 15.257 11.735 1.00 1.00 C ATOM 114 O VAL A 8 -3.070 16.041 11.887 1.00 1.00 O ATOM 115 CB VAL A 8 -0.820 14.118 13.601 1.00 1.00 C ATOM 116 CG1 VAL A 8 -0.699 15.528 14.186 1.00 1.00 C ATOM 117 CG2 VAL A 8 -0.937 13.073 14.712 1.00 1.00 C ATOM 0 H VAL A 8 -1.027 12.802 11.239 1.00 1.00 H new ATOM 0 HA VAL A 8 -2.902 13.971 13.244 1.00 1.00 H new ATOM 0 HB VAL A 8 0.090 13.908 13.039 1.00 1.00 H new ATOM 0 HG11 VAL A 8 0.148 15.566 14.871 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -0.546 16.245 13.379 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -1.613 15.778 14.725 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.085 13.161 15.386 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -1.859 13.237 15.270 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -0.951 12.075 14.273 1.00 1.00 H new ATOM 127 N CYS A 9 -1.189 15.387 10.818 1.00 1.00 N ATOM 128 CA CYS A 9 -1.189 16.508 9.894 1.00 1.00 C ATOM 129 C CYS A 9 -1.561 15.987 8.505 1.00 1.00 C ATOM 130 O CYS A 9 -1.998 16.753 7.647 1.00 1.00 O ATOM 131 CB CYS A 9 0.155 17.238 9.889 1.00 1.00 C ATOM 132 SG CYS A 9 1.622 16.144 9.855 1.00 1.00 S ATOM 0 H CYS A 9 -0.415 14.734 10.695 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.926 17.245 10.213 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.191 17.898 9.022 1.00 1.00 H new ATOM 0 HB3 CYS A 9 0.212 17.871 10.774 1.00 1.00 H new ATOM 0 HG CYS A 9 2.075 15.988 11.064 1.00 1.00 H new ATOM 137 N GLY A 10 -1.374 14.688 8.327 1.00 1.00 N ATOM 138 CA GLY A 10 -1.685 14.055 7.056 1.00 1.00 C ATOM 139 C GLY A 10 -0.461 14.040 6.138 1.00 1.00 C ATOM 140 O GLY A 10 -0.542 13.749 4.947 1.00 1.00 O ATOM 0 H GLY A 10 -1.011 14.056 9.041 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.028 13.035 7.228 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.502 14.588 6.570 1.00 1.00 H new ATOM 144 N TYR A 11 0.691 14.362 6.729 1.00 1.00 N ATOM 145 CA TYR A 11 1.941 14.396 5.996 1.00 1.00 C ATOM 146 C TYR A 11 2.000 13.227 5.022 1.00 1.00 C ATOM 147 O TYR A 11 1.305 12.236 5.240 1.00 1.00 O ATOM 148 CB TYR A 11 3.107 14.339 6.979 1.00 1.00 C ATOM 149 CG TYR A 11 4.452 14.562 6.332 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.608 15.565 5.369 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.545 13.764 6.695 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.856 15.771 4.768 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.792 13.970 6.095 1.00 1.00 C ATOM 154 CZ TYR A 11 6.948 14.973 5.131 1.00 1.00 C ATOM 155 OH TYR A 11 8.164 15.174 4.545 1.00 1.00 O ATOM 0 H TYR A 11 0.776 14.602 7.717 1.00 1.00 H new ATOM 0 HA TYR A 11 2.008 15.322 5.426 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.956 15.091 7.753 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.107 13.368 7.474 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.766 16.180 5.089 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.425 12.990 7.438 1.00 1.00 H new ATOM 0 HE1 TYR A 11 5.976 16.545 4.025 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.634 13.355 6.376 1.00 1.00 H new ATOM 0 HH TYR A 11 8.256 16.118 4.298 1.00 1.00 H new ATOM 165 N GLU A 12 2.813 13.360 3.985 1.00 1.00 N ATOM 166 CA GLU A 12 2.943 12.304 2.996 1.00 1.00 C ATOM 167 C GLU A 12 4.417 11.943 2.796 1.00 1.00 C ATOM 168 O GLU A 12 5.242 12.763 2.398 1.00 1.00 O ATOM 169 CB GLU A 12 2.294 12.709 1.671 1.00 1.00 C ATOM 170 CG GLU A 12 0.859 12.185 1.582 1.00 1.00 C ATOM 171 CD GLU A 12 0.720 11.156 0.457 1.00 1.00 C ATOM 172 OE1 GLU A 12 1.443 11.234 -0.546 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.177 10.252 0.655 1.00 1.00 O ATOM 0 H GLU A 12 3.389 14.183 3.808 1.00 1.00 H new ATOM 0 HA GLU A 12 2.419 11.422 3.364 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.295 13.795 1.578 1.00 1.00 H new ATOM 0 HB3 GLU A 12 2.880 12.317 0.840 1.00 1.00 H new ATOM 0 HG2 GLU A 12 0.574 11.732 2.531 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.175 13.015 1.407 1.00 1.00 H new ATOM 181 N TYR A 13 4.733 10.680 3.085 1.00 1.00 N ATOM 182 CA TYR A 13 6.086 10.181 2.950 1.00 1.00 C ATOM 183 C TYR A 13 6.189 9.293 1.717 1.00 1.00 C ATOM 184 O TYR A 13 5.167 8.773 1.272 1.00 1.00 O ATOM 185 CB TYR A 13 6.469 9.406 4.207 1.00 1.00 C ATOM 186 CG TYR A 13 7.936 9.051 4.273 1.00 1.00 C ATOM 187 CD1 TYR A 13 8.884 10.040 4.558 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.347 7.731 4.048 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.244 9.710 4.618 1.00 1.00 C ATOM 190 CE2 TYR A 13 9.706 7.402 4.108 1.00 1.00 C ATOM 191 CZ TYR A 13 10.654 8.392 4.394 1.00 1.00 C ATOM 192 OH TYR A 13 11.979 8.070 4.452 1.00 1.00 O ATOM 0 H TYR A 13 4.061 9.987 3.415 1.00 1.00 H new ATOM 0 HA TYR A 13 6.775 11.017 2.830 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.207 9.999 5.083 1.00 1.00 H new ATOM 0 HB3 TYR A 13 5.879 8.490 4.253 1.00 1.00 H new ATOM 0 HD1 TYR A 13 8.567 11.058 4.732 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.615 6.967 3.828 1.00 1.00 H new ATOM 0 HE1 TYR A 13 10.976 10.473 4.837 1.00 1.00 H new ATOM 0 HE2 TYR A 13 10.024 6.385 3.934 1.00 1.00 H new ATOM 0 HH TYR A 13 12.495 8.712 3.922 1.00 1.00 H new ATOM 202 N ASP A 14 7.398 9.137 1.198 1.00 1.00 N ATOM 203 CA ASP A 14 7.605 8.309 0.021 1.00 1.00 C ATOM 204 C ASP A 14 8.830 7.419 0.239 1.00 1.00 C ATOM 205 O ASP A 14 9.958 7.765 -0.102 1.00 1.00 O ATOM 206 CB ASP A 14 7.861 9.169 -1.219 1.00 1.00 C ATOM 207 CG ASP A 14 7.505 8.506 -2.550 1.00 1.00 C ATOM 208 OD1 ASP A 14 7.075 7.343 -2.589 1.00 1.00 O ATOM 209 OD2 ASP A 14 7.690 9.242 -3.593 1.00 1.00 O ATOM 0 H ASP A 14 8.244 9.569 1.570 1.00 1.00 H new ATOM 0 HA ASP A 14 6.707 7.711 -0.133 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.290 10.093 -1.126 1.00 1.00 H new ATOM 0 HB3 ASP A 14 8.915 9.447 -1.239 1.00 1.00 H new ATOM 215 N PRO A 15 8.577 6.245 0.824 1.00 1.00 N ATOM 216 CA PRO A 15 9.584 5.250 1.124 1.00 1.00 C ATOM 217 C PRO A 15 10.654 5.263 0.041 1.00 1.00 C ATOM 218 O PRO A 15 10.383 4.803 -1.067 1.00 1.00 O ATOM 219 CB PRO A 15 8.830 3.922 1.132 1.00 1.00 C ATOM 220 CG PRO A 15 7.472 4.393 1.781 1.00 1.00 C ATOM 221 CD PRO A 15 7.262 5.806 1.238 1.00 1.00 C ATOM 0 HA PRO A 15 10.090 5.430 2.073 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.695 3.512 0.131 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.334 3.158 1.724 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.649 3.734 1.503 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.530 4.390 2.869 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.563 5.808 0.401 1.00 1.00 H new ATOM 0 HD3 PRO A 15 6.848 6.465 2.001 1.00 1.00 H new ATOM 229 N ALA A 16 11.827 5.782 0.372 1.00 1.00 N ATOM 230 CA ALA A 16 12.915 5.844 -0.588 1.00 1.00 C ATOM 231 C ALA A 16 14.076 6.639 0.015 1.00 1.00 C ATOM 232 O ALA A 16 14.383 7.738 -0.442 1.00 1.00 O ATOM 233 CB ALA A 16 12.408 6.453 -1.896 1.00 1.00 C ATOM 0 H ALA A 16 12.048 6.163 1.292 1.00 1.00 H new ATOM 0 HA ALA A 16 13.283 4.844 -0.816 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.225 6.499 -2.616 1.00 1.00 H new ATOM 0 HB2 ALA A 16 11.605 5.835 -2.298 1.00 1.00 H new ATOM 0 HB3 ALA A 16 12.033 7.459 -1.708 1.00 1.00 H new ATOM 239 N PHE A 17 14.690 6.050 1.030 1.00 1.00 N ATOM 240 CA PHE A 17 15.810 6.689 1.700 1.00 1.00 C ATOM 241 C PHE A 17 16.726 5.650 2.348 1.00 1.00 C ATOM 242 O PHE A 17 16.560 4.450 2.135 1.00 1.00 O ATOM 243 CB PHE A 17 15.225 7.588 2.792 1.00 1.00 C ATOM 244 CG PHE A 17 14.499 8.824 2.257 1.00 1.00 C ATOM 245 CD1 PHE A 17 15.200 9.957 1.981 1.00 1.00 C ATOM 246 CD2 PHE A 17 13.155 8.790 2.058 1.00 1.00 C ATOM 247 CE1 PHE A 17 14.527 11.105 1.485 1.00 1.00 C ATOM 248 CE2 PHE A 17 12.481 9.938 1.562 1.00 1.00 C ATOM 249 CZ PHE A 17 13.181 11.071 1.285 1.00 1.00 C ATOM 0 H PHE A 17 14.433 5.137 1.405 1.00 1.00 H new ATOM 0 HA PHE A 17 16.400 7.256 0.980 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.530 7.004 3.396 1.00 1.00 H new ATOM 0 HB3 PHE A 17 16.030 7.910 3.453 1.00 1.00 H new ATOM 0 HD1 PHE A 17 16.268 9.983 2.139 1.00 1.00 H new ATOM 0 HD2 PHE A 17 12.599 7.890 2.277 1.00 1.00 H new ATOM 0 HE1 PHE A 17 15.083 12.005 1.267 1.00 1.00 H new ATOM 0 HE2 PHE A 17 11.413 9.911 1.405 1.00 1.00 H new ATOM 0 HZ PHE A 17 12.669 11.943 0.906 1.00 1.00 H new ATOM 259 N GLU A 18 17.675 6.148 3.127 1.00 1.00 N ATOM 260 CA GLU A 18 18.619 5.278 3.809 1.00 1.00 C ATOM 261 C GLU A 18 18.976 5.853 5.181 1.00 1.00 C ATOM 262 O GLU A 18 20.134 6.178 5.439 1.00 1.00 O ATOM 263 CB GLU A 18 19.874 5.060 2.962 1.00 1.00 C ATOM 264 CG GLU A 18 20.558 3.740 3.324 1.00 1.00 C ATOM 265 CD GLU A 18 22.068 3.822 3.089 1.00 1.00 C ATOM 266 OE1 GLU A 18 22.765 4.566 3.793 1.00 1.00 O ATOM 267 OE2 GLU A 18 22.511 3.077 2.134 1.00 1.00 O ATOM 0 H GLU A 18 17.811 7.144 3.301 1.00 1.00 H new ATOM 0 HA GLU A 18 18.147 4.307 3.956 1.00 1.00 H new ATOM 0 HB2 GLU A 18 19.608 5.058 1.905 1.00 1.00 H new ATOM 0 HB3 GLU A 18 20.568 5.887 3.114 1.00 1.00 H new ATOM 0 HG2 GLU A 18 20.362 3.499 4.369 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.137 2.932 2.726 1.00 1.00 H new ATOM 275 N ASP A 19 17.959 5.962 6.025 1.00 1.00 N ATOM 276 CA ASP A 19 18.152 6.491 7.364 1.00 1.00 C ATOM 277 C ASP A 19 16.799 6.581 8.071 1.00 1.00 C ATOM 278 O ASP A 19 16.078 7.566 7.919 1.00 1.00 O ATOM 279 CB ASP A 19 18.756 7.898 7.318 1.00 1.00 C ATOM 280 CG ASP A 19 19.994 8.098 8.193 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.935 7.290 8.163 1.00 1.00 O ATOM 282 OD2 ASP A 19 19.969 9.149 8.941 1.00 1.00 O ATOM 0 H ASP A 19 17.000 5.693 5.807 1.00 1.00 H new ATOM 0 HA ASP A 19 18.830 5.824 7.896 1.00 1.00 H new ATOM 0 HB2 ASP A 19 19.017 8.131 6.286 1.00 1.00 H new ATOM 0 HB3 ASP A 19 17.994 8.615 7.624 1.00 1.00 H new ATOM 288 N LEU A 20 16.494 5.538 8.830 1.00 1.00 N ATOM 289 CA LEU A 20 15.240 5.486 9.562 1.00 1.00 C ATOM 290 C LEU A 20 15.471 4.809 10.914 1.00 1.00 C ATOM 291 O LEU A 20 15.234 3.617 11.097 1.00 1.00 O ATOM 292 CB LEU A 20 14.154 4.818 8.717 1.00 1.00 C ATOM 293 CG LEU A 20 12.712 5.205 9.051 1.00 1.00 C ATOM 294 CD1 LEU A 20 11.762 4.803 7.922 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.283 4.617 10.396 1.00 1.00 C ATOM 0 H LEU A 20 17.094 4.722 8.954 1.00 1.00 H new ATOM 0 HA LEU A 20 14.877 6.493 9.768 1.00 1.00 H new ATOM 0 HB2 LEU A 20 14.339 5.055 7.669 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.253 3.738 8.822 1.00 1.00 H new ATOM 0 HG LEU A 20 12.663 6.290 9.144 1.00 1.00 H new ATOM 0 HD11 LEU A 20 10.743 5.089 8.184 1.00 1.00 H new ATOM 0 HD12 LEU A 20 12.056 5.309 7.002 1.00 1.00 H new ATOM 0 HD13 LEU A 20 11.809 3.724 7.774 1.00 1.00 H new ATOM 0 HD21 LEU A 20 11.254 4.908 10.609 1.00 1.00 H new ATOM 0 HD22 LEU A 20 12.352 3.530 10.357 1.00 1.00 H new ATOM 0 HD23 LEU A 20 12.936 4.994 11.183 1.00 1.00 H new ATOM 307 N PRO A 21 15.946 5.609 11.873 1.00 1.00 N ATOM 308 CA PRO A 21 16.235 5.180 13.224 1.00 1.00 C ATOM 309 C PRO A 21 14.938 4.827 13.937 1.00 1.00 C ATOM 310 O PRO A 21 13.885 4.858 13.302 1.00 1.00 O ATOM 311 CB PRO A 21 16.911 6.382 13.880 1.00 1.00 C ATOM 312 CG PRO A 21 17.324 7.327 12.718 1.00 1.00 C ATOM 313 CD PRO A 21 16.235 7.015 11.693 1.00 1.00 C ATOM 0 HA PRO A 21 16.869 4.294 13.261 1.00 1.00 H new ATOM 0 HB2 PRO A 21 16.232 6.884 14.569 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.781 6.073 14.459 1.00 1.00 H new ATOM 0 HG2 PRO A 21 17.322 8.375 13.017 1.00 1.00 H new ATOM 0 HG3 PRO A 21 18.322 7.106 12.340 1.00 1.00 H new ATOM 0 HD2 PRO A 21 15.348 7.625 11.861 1.00 1.00 H new ATOM 0 HD3 PRO A 21 16.576 7.221 10.679 1.00 1.00 H new ATOM 321 N ASP A 22 15.034 4.501 15.217 1.00 1.00 N ATOM 322 CA ASP A 22 13.855 4.145 15.989 1.00 1.00 C ATOM 323 C ASP A 22 13.386 5.364 16.786 1.00 1.00 C ATOM 324 O ASP A 22 13.257 5.300 18.007 1.00 1.00 O ATOM 325 CB ASP A 22 14.165 3.022 16.981 1.00 1.00 C ATOM 326 CG ASP A 22 15.540 3.107 17.645 1.00 1.00 C ATOM 327 OD1 ASP A 22 15.703 3.740 18.699 1.00 1.00 O ATOM 328 OD2 ASP A 22 16.483 2.480 17.027 1.00 1.00 O ATOM 0 H ASP A 22 15.910 4.476 15.739 1.00 1.00 H new ATOM 0 HA ASP A 22 13.085 3.810 15.294 1.00 1.00 H new ATOM 0 HB2 ASP A 22 13.402 3.024 17.759 1.00 1.00 H new ATOM 0 HB3 ASP A 22 14.088 2.067 16.461 1.00 1.00 H new ATOM 334 N ASP A 23 13.143 6.447 16.061 1.00 1.00 N ATOM 335 CA ASP A 23 12.690 7.679 16.685 1.00 1.00 C ATOM 336 C ASP A 23 12.536 8.761 15.615 1.00 1.00 C ATOM 337 O ASP A 23 13.227 9.778 15.651 1.00 1.00 O ATOM 338 CB ASP A 23 13.702 8.176 17.720 1.00 1.00 C ATOM 339 CG ASP A 23 13.110 9.023 18.848 1.00 1.00 C ATOM 340 OD1 ASP A 23 12.289 9.921 18.609 1.00 1.00 O ATOM 341 OD2 ASP A 23 13.531 8.727 20.030 1.00 1.00 O ATOM 0 H ASP A 23 13.251 6.497 15.048 1.00 1.00 H new ATOM 0 HA ASP A 23 11.739 7.478 17.178 1.00 1.00 H new ATOM 0 HB2 ASP A 23 14.204 7.314 18.159 1.00 1.00 H new ATOM 0 HB3 ASP A 23 14.465 8.762 17.208 1.00 1.00 H new ATOM 347 N TRP A 24 11.624 8.505 14.687 1.00 1.00 N ATOM 348 CA TRP A 24 11.371 9.445 13.609 1.00 1.00 C ATOM 349 C TRP A 24 10.154 10.288 13.992 1.00 1.00 C ATOM 350 O TRP A 24 9.181 9.768 14.538 1.00 1.00 O ATOM 351 CB TRP A 24 11.198 8.716 12.275 1.00 1.00 C ATOM 352 CG TRP A 24 11.369 9.613 11.048 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.407 10.404 10.742 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.428 9.780 9.967 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.205 11.065 9.548 1.00 1.00 N ATOM 356 CE2 TRP A 24 10.963 10.674 9.062 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.167 9.195 9.760 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.305 11.063 7.888 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.522 9.594 8.583 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.047 10.493 7.661 1.00 1.00 C ATOM 0 H TRP A 24 11.052 7.661 14.660 1.00 1.00 H new ATOM 0 HA TRP A 24 12.224 10.109 13.469 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.921 7.902 12.221 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.207 8.264 12.246 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.291 10.511 11.354 1.00 1.00 H new ATOM 0 HE1 TRP A 24 12.849 11.720 9.104 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.730 8.493 10.454 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 10.745 11.765 7.195 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.549 9.174 8.377 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.487 10.750 6.774 1.00 1.00 H new ATOM 371 N ALA A 25 10.246 11.576 13.692 1.00 1.00 N ATOM 372 CA ALA A 25 9.164 12.495 13.999 1.00 1.00 C ATOM 373 C ALA A 25 8.775 13.258 12.730 1.00 1.00 C ATOM 374 O ALA A 25 9.640 13.670 11.960 1.00 1.00 O ATOM 375 CB ALA A 25 9.593 13.428 15.133 1.00 1.00 C ATOM 0 H ALA A 25 11.054 12.004 13.239 1.00 1.00 H new ATOM 0 HA ALA A 25 8.283 11.952 14.341 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.781 14.118 15.363 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.831 12.839 16.019 1.00 1.00 H new ATOM 0 HB3 ALA A 25 10.473 13.993 14.826 1.00 1.00 H new ATOM 381 N CYS A 26 7.472 13.423 12.555 1.00 1.00 N ATOM 382 CA CYS A 26 6.957 14.130 11.394 1.00 1.00 C ATOM 383 C CYS A 26 7.656 15.488 11.310 1.00 1.00 C ATOM 384 O CYS A 26 7.779 16.220 12.289 1.00 1.00 O ATOM 385 CB CYS A 26 5.435 14.274 11.448 1.00 1.00 C ATOM 386 SG CYS A 26 4.613 14.355 9.815 1.00 1.00 S ATOM 0 H CYS A 26 6.758 13.080 13.197 1.00 1.00 H new ATOM 0 HA CYS A 26 7.170 13.556 10.492 1.00 1.00 H new ATOM 0 HB2 CYS A 26 5.024 13.432 12.004 1.00 1.00 H new ATOM 0 HB3 CYS A 26 5.189 15.176 12.008 1.00 1.00 H new ATOM 0 HG CYS A 26 3.510 15.035 9.918 1.00 1.00 H new ATOM 391 N PRO A 27 8.116 15.812 10.099 1.00 1.00 N ATOM 392 CA PRO A 27 8.806 17.046 9.792 1.00 1.00 C ATOM 393 C PRO A 27 7.815 18.201 9.801 1.00 1.00 C ATOM 394 O PRO A 27 8.229 19.341 9.595 1.00 1.00 O ATOM 395 CB PRO A 27 9.386 16.833 8.394 1.00 1.00 C ATOM 396 CG PRO A 27 8.306 15.893 7.749 1.00 1.00 C ATOM 397 CD PRO A 27 7.989 14.974 8.926 1.00 1.00 C ATOM 0 HA PRO A 27 9.584 17.289 10.516 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.494 17.770 7.847 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.371 16.366 8.425 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.430 16.444 7.407 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.694 15.346 6.890 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.984 14.559 8.844 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.679 14.131 8.966 1.00 1.00 H new ATOM 405 N VAL A 28 6.547 17.893 10.033 1.00 1.00 N ATOM 406 CA VAL A 28 5.521 18.922 10.062 1.00 1.00 C ATOM 407 C VAL A 28 5.041 19.118 11.501 1.00 1.00 C ATOM 408 O VAL A 28 5.604 19.922 12.243 1.00 1.00 O ATOM 409 CB VAL A 28 4.389 18.558 9.098 1.00 1.00 C ATOM 410 CG1 VAL A 28 3.295 19.629 9.109 1.00 1.00 C ATOM 411 CG2 VAL A 28 4.924 18.336 7.683 1.00 1.00 C ATOM 0 H VAL A 28 6.207 16.946 10.202 1.00 1.00 H new ATOM 0 HA VAL A 28 5.926 19.875 9.723 1.00 1.00 H new ATOM 0 HB VAL A 28 3.946 17.622 9.439 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.503 19.347 8.416 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.883 19.718 10.114 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.719 20.586 8.805 1.00 1.00 H new ATOM 0 HG21 VAL A 28 4.099 18.079 7.018 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.405 19.248 7.329 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.650 17.523 7.692 1.00 1.00 H new ATOM 421 N CYS A 29 4.007 18.368 11.853 1.00 1.00 N ATOM 422 CA CYS A 29 3.445 18.449 13.192 1.00 1.00 C ATOM 423 C CYS A 29 4.588 18.327 14.200 1.00 1.00 C ATOM 424 O CYS A 29 4.700 19.138 15.118 1.00 1.00 O ATOM 425 CB CYS A 29 2.367 17.388 13.417 1.00 1.00 C ATOM 426 SG CYS A 29 2.899 15.670 13.077 1.00 1.00 S ATOM 0 H CYS A 29 3.544 17.702 11.235 1.00 1.00 H new ATOM 0 HA CYS A 29 2.948 19.410 13.324 1.00 1.00 H new ATOM 0 HB2 CYS A 29 2.026 17.450 14.450 1.00 1.00 H new ATOM 0 HB3 CYS A 29 1.511 17.620 12.784 1.00 1.00 H new ATOM 0 HG CYS A 29 1.990 14.843 13.499 1.00 1.00 H new ATOM 431 N GLY A 30 5.406 17.305 13.997 1.00 1.00 N ATOM 432 CA GLY A 30 6.537 17.065 14.878 1.00 1.00 C ATOM 433 C GLY A 30 6.289 15.847 15.770 1.00 1.00 C ATOM 434 O GLY A 30 7.206 15.357 16.427 1.00 1.00 O ATOM 0 H GLY A 30 5.308 16.633 13.235 1.00 1.00 H new ATOM 0 HA2 GLY A 30 7.438 16.908 14.285 1.00 1.00 H new ATOM 0 HA3 GLY A 30 6.713 17.944 15.498 1.00 1.00 H new ATOM 438 N ALA A 31 5.044 15.394 15.765 1.00 1.00 N ATOM 439 CA ALA A 31 4.663 14.242 16.565 1.00 1.00 C ATOM 440 C ALA A 31 5.532 13.045 16.174 1.00 1.00 C ATOM 441 O ALA A 31 6.189 13.065 15.134 1.00 1.00 O ATOM 442 CB ALA A 31 3.170 13.964 16.381 1.00 1.00 C ATOM 0 H ALA A 31 4.286 15.804 15.220 1.00 1.00 H new ATOM 0 HA ALA A 31 4.830 14.438 17.624 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.884 13.100 16.981 1.00 1.00 H new ATOM 0 HB2 ALA A 31 2.596 14.834 16.701 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.965 13.760 15.330 1.00 1.00 H new ATOM 448 N SER A 32 5.508 12.033 17.027 1.00 1.00 N ATOM 449 CA SER A 32 6.285 10.829 16.785 1.00 1.00 C ATOM 450 C SER A 32 5.712 10.071 15.587 1.00 1.00 C ATOM 451 O SER A 32 4.635 10.401 15.094 1.00 1.00 O ATOM 452 CB SER A 32 6.308 9.930 18.023 1.00 1.00 C ATOM 453 OG SER A 32 5.019 9.805 18.616 1.00 1.00 O ATOM 0 H SER A 32 4.962 12.021 17.888 1.00 1.00 H new ATOM 0 HA SER A 32 7.312 11.121 16.564 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.677 8.942 17.747 1.00 1.00 H new ATOM 0 HB3 SER A 32 7.005 10.338 18.754 1.00 1.00 H new ATOM 0 HG SER A 32 5.076 9.222 19.402 1.00 1.00 H new ATOM 459 N LYS A 33 6.459 9.066 15.152 1.00 1.00 N ATOM 460 CA LYS A 33 6.039 8.256 14.021 1.00 1.00 C ATOM 461 C LYS A 33 5.212 7.072 14.526 1.00 1.00 C ATOM 462 O LYS A 33 5.355 5.955 14.031 1.00 1.00 O ATOM 463 CB LYS A 33 7.248 7.847 13.177 1.00 1.00 C ATOM 464 CG LYS A 33 8.222 6.994 13.992 1.00 1.00 C ATOM 465 CD LYS A 33 8.293 5.567 13.446 1.00 1.00 C ATOM 466 CE LYS A 33 9.096 5.518 12.144 1.00 1.00 C ATOM 467 NZ LYS A 33 8.204 5.691 10.977 1.00 1.00 N ATOM 0 H LYS A 33 7.352 8.795 15.563 1.00 1.00 H new ATOM 0 HA LYS A 33 5.396 8.833 13.356 1.00 1.00 H new ATOM 0 HB2 LYS A 33 6.914 7.288 12.303 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.758 8.738 12.810 1.00 1.00 H new ATOM 0 HG2 LYS A 33 9.214 7.446 13.968 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.907 6.972 15.035 1.00 1.00 H new ATOM 0 HD2 LYS A 33 8.753 4.913 14.186 1.00 1.00 H new ATOM 0 HD3 LYS A 33 7.285 5.190 13.271 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.855 6.301 12.148 1.00 1.00 H new ATOM 0 HE3 LYS A 33 9.621 4.566 12.070 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 8.597 5.180 10.161 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.262 5.313 11.201 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 8.125 6.702 10.747 1.00 1.00 H new ATOM 480 N ASP A 34 4.364 7.358 15.502 1.00 1.00 N ATOM 481 CA ASP A 34 3.514 6.330 16.080 1.00 1.00 C ATOM 482 C ASP A 34 2.141 6.373 15.407 1.00 1.00 C ATOM 483 O ASP A 34 1.635 5.348 14.954 1.00 1.00 O ATOM 484 CB ASP A 34 3.313 6.559 17.580 1.00 1.00 C ATOM 485 CG ASP A 34 2.742 7.928 17.954 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.874 8.903 17.198 1.00 1.00 O ATOM 487 OD2 ASP A 34 2.133 7.972 19.089 1.00 1.00 O ATOM 0 H ASP A 34 4.247 8.286 15.908 1.00 1.00 H new ATOM 0 HA ASP A 34 3.998 5.366 15.925 1.00 1.00 H new ATOM 0 HB2 ASP A 34 2.646 5.787 17.964 1.00 1.00 H new ATOM 0 HB3 ASP A 34 4.271 6.432 18.083 1.00 1.00 H new ATOM 493 N ALA A 35 1.576 7.572 15.363 1.00 1.00 N ATOM 494 CA ALA A 35 0.272 7.763 14.753 1.00 1.00 C ATOM 495 C ALA A 35 0.343 7.373 13.275 1.00 1.00 C ATOM 496 O ALA A 35 -0.688 7.190 12.628 1.00 1.00 O ATOM 497 CB ALA A 35 -0.179 9.211 14.953 1.00 1.00 C ATOM 0 H ALA A 35 1.999 8.420 15.740 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.471 7.122 15.228 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.158 9.354 14.495 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.242 9.428 16.019 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.541 9.884 14.487 1.00 1.00 H new ATOM 503 N PHE A 36 1.568 7.259 12.784 1.00 1.00 N ATOM 504 CA PHE A 36 1.787 6.895 11.394 1.00 1.00 C ATOM 505 C PHE A 36 1.279 5.481 11.112 1.00 1.00 C ATOM 506 O PHE A 36 1.525 4.561 11.892 1.00 1.00 O ATOM 507 CB PHE A 36 3.296 6.940 11.152 1.00 1.00 C ATOM 508 CG PHE A 36 3.826 8.327 10.784 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.762 9.342 11.688 1.00 1.00 C ATOM 510 CD2 PHE A 36 4.361 8.546 9.552 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.255 10.630 11.346 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.852 9.834 9.211 1.00 1.00 C ATOM 513 CZ PHE A 36 4.789 10.848 10.115 1.00 1.00 C ATOM 0 H PHE A 36 2.420 7.412 13.324 1.00 1.00 H new ATOM 0 HA PHE A 36 1.250 7.582 10.740 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.808 6.593 12.050 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.546 6.243 10.352 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.337 9.169 12.665 1.00 1.00 H new ATOM 0 HD2 PHE A 36 4.412 7.741 8.834 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.206 11.435 12.064 1.00 1.00 H new ATOM 0 HE2 PHE A 36 5.276 10.008 8.233 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.163 11.827 9.855 1.00 1.00 H new ATOM 523 N GLU A 37 0.579 5.349 9.994 1.00 1.00 N ATOM 524 CA GLU A 37 0.034 4.061 9.599 1.00 1.00 C ATOM 525 C GLU A 37 0.523 3.685 8.199 1.00 1.00 C ATOM 526 O GLU A 37 0.848 4.559 7.396 1.00 1.00 O ATOM 527 CB GLU A 37 -1.495 4.069 9.663 1.00 1.00 C ATOM 528 CG GLU A 37 -2.033 2.703 10.092 1.00 1.00 C ATOM 529 CD GLU A 37 -3.307 2.854 10.926 1.00 1.00 C ATOM 530 OE1 GLU A 37 -4.190 3.649 10.572 1.00 1.00 O ATOM 531 OE2 GLU A 37 -3.362 2.105 11.976 1.00 1.00 O ATOM 0 H GLU A 37 0.377 6.113 9.349 1.00 1.00 H new ATOM 0 HA GLU A 37 0.389 3.307 10.301 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.829 4.832 10.366 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -1.902 4.334 8.687 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -2.241 2.097 9.210 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -1.275 2.175 10.671 1.00 1.00 H new ATOM 539 N LYS A 38 0.559 2.385 7.949 1.00 1.00 N ATOM 540 CA LYS A 38 1.003 1.882 6.660 1.00 1.00 C ATOM 541 C LYS A 38 -0.213 1.656 5.760 1.00 1.00 C ATOM 542 O LYS A 38 -0.956 0.692 5.945 1.00 1.00 O ATOM 543 CB LYS A 38 1.874 0.638 6.841 1.00 1.00 C ATOM 544 CG LYS A 38 2.706 0.363 5.586 1.00 1.00 C ATOM 545 CD LYS A 38 4.041 -0.291 5.944 1.00 1.00 C ATOM 546 CE LYS A 38 4.063 -1.761 5.522 1.00 1.00 C ATOM 547 NZ LYS A 38 5.360 -2.382 5.871 1.00 1.00 N ATOM 0 H LYS A 38 0.288 1.664 8.618 1.00 1.00 H new ATOM 0 HA LYS A 38 1.637 2.616 6.162 1.00 1.00 H new ATOM 0 HB2 LYS A 38 2.535 0.774 7.697 1.00 1.00 H new ATOM 0 HB3 LYS A 38 1.243 -0.224 7.059 1.00 1.00 H new ATOM 0 HG2 LYS A 38 2.148 -0.287 4.911 1.00 1.00 H new ATOM 0 HG3 LYS A 38 2.886 1.297 5.053 1.00 1.00 H new ATOM 0 HD2 LYS A 38 4.855 0.244 5.454 1.00 1.00 H new ATOM 0 HD3 LYS A 38 4.211 -0.215 7.018 1.00 1.00 H new ATOM 0 HE2 LYS A 38 3.252 -2.299 6.013 1.00 1.00 H new ATOM 0 HE3 LYS A 38 3.893 -1.840 4.448 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 5.357 -3.380 5.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 6.128 -1.879 5.382 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 5.507 -2.324 6.899 1.00 1.00 H new ATOM 560 N GLN A 39 -0.379 2.559 4.804 1.00 1.00 N ATOM 561 CA GLN A 39 -1.492 2.470 3.875 1.00 1.00 C ATOM 562 C GLN A 39 -1.105 3.074 2.524 1.00 1.00 C ATOM 563 O GLN A 39 -0.575 4.183 2.464 1.00 1.00 O ATOM 564 CB GLN A 39 -2.737 3.153 4.445 1.00 1.00 C ATOM 565 CG GLN A 39 -4.014 2.499 3.910 1.00 1.00 C ATOM 566 CD GLN A 39 -4.485 3.185 2.626 1.00 1.00 C ATOM 567 OE1 GLN A 39 -3.713 3.475 1.728 1.00 1.00 O ATOM 568 NE2 GLN A 39 -5.792 3.428 2.592 1.00 1.00 N ATOM 0 H GLN A 39 0.239 3.356 4.653 1.00 1.00 H new ATOM 0 HA GLN A 39 -1.732 1.417 3.725 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.722 3.094 5.533 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -2.728 4.211 4.183 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -3.832 1.442 3.716 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.799 2.554 4.665 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -6.382 3.158 3.380 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -6.205 3.884 1.778 1.00 1.00 H new TER 577 GLN A 39