USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 312 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 84:sc= 1.35 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc=-0.00198 X(o=-0.002,f=-0.00076) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.239 F(o=-2.6!,f=-0.24) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -4.12! C(o=-5.5!,f=-4.1!) USER MOD Single : A 37 LYS NZ :NH3+ 171:sc=-0.00261 (180deg=-0.105) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.022 2.148 -16.623 1.00 0.00 N ATOM 2 CA ALA A 1 -9.275 3.431 -15.932 1.00 0.00 C ATOM 3 C ALA A 1 -9.610 3.204 -14.460 1.00 0.00 C ATOM 4 O ALA A 1 -10.678 3.595 -13.987 1.00 0.00 O ATOM 5 CB ALA A 1 -10.398 4.189 -16.624 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.797 2.330 -17.622 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.222 1.662 -16.171 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.870 1.548 -16.563 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.366 4.030 -15.981 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -10.574 5.131 -16.106 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.118 4.390 -17.658 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.308 3.589 -16.605 1.00 0.00 H new ATOM 13 N THR A 2 -8.693 2.566 -13.739 1.00 0.00 N ATOM 14 CA THR A 2 -8.878 2.286 -12.320 1.00 0.00 C ATOM 15 C THR A 2 -8.682 3.554 -11.476 1.00 0.00 C ATOM 16 O THR A 2 -9.259 4.600 -11.777 1.00 0.00 O ATOM 17 CB THR A 2 -7.907 1.179 -11.867 1.00 0.00 C ATOM 18 OG1 THR A 2 -6.675 1.282 -12.598 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.517 -0.197 -12.086 1.00 0.00 C ATOM 0 H THR A 2 -7.808 2.231 -14.119 1.00 0.00 H new ATOM 0 HA THR A 2 -9.901 1.940 -12.170 1.00 0.00 H new ATOM 0 HB THR A 2 -7.712 1.308 -10.802 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.091 1.938 -12.163 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.814 -0.963 -11.759 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.439 -0.282 -11.511 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.736 -0.334 -13.145 1.00 0.00 H new ATOM 27 N CYS A 3 -7.864 3.470 -10.429 1.00 0.00 N ATOM 28 CA CYS A 3 -7.603 4.627 -9.579 1.00 0.00 C ATOM 29 C CYS A 3 -6.855 5.679 -10.380 1.00 0.00 C ATOM 30 O CYS A 3 -7.118 6.876 -10.274 1.00 0.00 O ATOM 31 CB CYS A 3 -6.790 4.220 -8.352 1.00 0.00 C ATOM 32 SG CYS A 3 -7.549 2.884 -7.380 1.00 0.00 S ATOM 0 H CYS A 3 -7.374 2.619 -10.151 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.552 5.039 -9.235 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.798 3.904 -8.674 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.655 5.092 -7.711 1.00 0.00 H new ATOM 37 N ASP A 4 -5.943 5.203 -11.206 1.00 0.00 N ATOM 38 CA ASP A 4 -5.157 6.055 -12.073 1.00 0.00 C ATOM 39 C ASP A 4 -6.011 6.526 -13.241 1.00 0.00 C ATOM 40 O ASP A 4 -6.669 5.727 -13.909 1.00 0.00 O ATOM 41 CB ASP A 4 -3.920 5.300 -12.577 1.00 0.00 C ATOM 42 CG ASP A 4 -4.249 3.909 -13.092 1.00 0.00 C ATOM 43 OD1 ASP A 4 -4.816 3.102 -12.319 1.00 0.00 O ATOM 44 OD2 ASP A 4 -3.934 3.606 -14.259 1.00 0.00 O ATOM 0 H ASP A 4 -5.727 4.210 -11.294 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.820 6.926 -11.511 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.448 5.875 -13.374 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.194 5.221 -11.768 1.00 0.00 H new ATOM 49 N LEU A 5 -6.000 7.825 -13.474 1.00 0.00 N ATOM 50 CA LEU A 5 -6.774 8.424 -14.550 1.00 0.00 C ATOM 51 C LEU A 5 -6.169 9.770 -14.908 1.00 0.00 C ATOM 52 O LEU A 5 -5.962 10.081 -16.081 1.00 0.00 O ATOM 53 CB LEU A 5 -8.238 8.592 -14.124 1.00 0.00 C ATOM 54 CG LEU A 5 -9.199 9.029 -15.231 1.00 0.00 C ATOM 55 CD1 LEU A 5 -9.358 7.927 -16.268 1.00 0.00 C ATOM 56 CD2 LEU A 5 -10.549 9.404 -14.640 1.00 0.00 C ATOM 0 H LEU A 5 -5.458 8.494 -12.927 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.747 7.772 -15.423 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.590 7.645 -13.714 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.282 9.325 -13.318 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.781 9.906 -15.726 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.045 8.257 -17.047 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.388 7.702 -16.711 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.755 7.032 -15.790 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.223 9.713 -15.439 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.971 8.543 -14.122 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.422 10.225 -13.935 1.00 0.00 H new ATOM 68 N ALA A 6 -5.858 10.554 -13.882 1.00 0.00 N ATOM 69 CA ALA A 6 -5.245 11.857 -14.072 1.00 0.00 C ATOM 70 C ALA A 6 -3.850 11.683 -14.654 1.00 0.00 C ATOM 71 O ALA A 6 -3.438 12.412 -15.557 1.00 0.00 O ATOM 72 CB ALA A 6 -5.182 12.614 -12.753 1.00 0.00 C ATOM 0 H ALA A 6 -6.023 10.305 -12.907 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.851 12.438 -14.767 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.720 13.588 -12.914 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.191 12.751 -12.364 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.590 12.046 -12.035 1.00 0.00 H new ATOM 78 N SER A 7 -3.139 10.696 -14.134 1.00 0.00 N ATOM 79 CA SER A 7 -1.800 10.389 -14.590 1.00 0.00 C ATOM 80 C SER A 7 -1.855 9.268 -15.624 1.00 0.00 C ATOM 81 O SER A 7 -2.382 8.189 -15.349 1.00 0.00 O ATOM 82 CB SER A 7 -0.940 9.968 -13.398 1.00 0.00 C ATOM 83 OG SER A 7 -1.174 10.816 -12.283 1.00 0.00 O ATOM 0 H SER A 7 -3.475 10.089 -13.387 1.00 0.00 H new ATOM 0 HA SER A 7 -1.359 11.272 -15.052 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.164 8.936 -13.129 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.114 10.004 -13.673 1.00 0.00 H new ATOM 0 HG SER A 7 -0.616 10.529 -11.531 1.00 0.00 H new ATOM 89 N PHE A 8 -1.321 9.522 -16.810 1.00 0.00 N ATOM 90 CA PHE A 8 -1.320 8.522 -17.871 1.00 0.00 C ATOM 91 C PHE A 8 -0.099 7.625 -17.763 1.00 0.00 C ATOM 92 O PHE A 8 -0.141 6.449 -18.133 1.00 0.00 O ATOM 93 CB PHE A 8 -1.378 9.178 -19.253 1.00 0.00 C ATOM 94 CG PHE A 8 -2.737 9.711 -19.615 1.00 0.00 C ATOM 95 CD1 PHE A 8 -3.329 10.719 -18.870 1.00 0.00 C ATOM 96 CD2 PHE A 8 -3.425 9.196 -20.701 1.00 0.00 C ATOM 97 CE1 PHE A 8 -4.581 11.203 -19.203 1.00 0.00 C ATOM 98 CE2 PHE A 8 -4.676 9.675 -21.039 1.00 0.00 C ATOM 99 CZ PHE A 8 -5.254 10.680 -20.288 1.00 0.00 C ATOM 0 H PHE A 8 -0.884 10.408 -17.063 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.214 7.910 -17.750 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.657 9.994 -19.288 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.072 8.450 -20.004 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.806 11.131 -18.020 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.978 8.410 -21.291 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.031 11.989 -18.615 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.201 9.264 -21.889 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.232 11.056 -20.550 1.00 0.00 H new ATOM 109 N SER A 9 0.977 8.195 -17.244 1.00 0.00 N ATOM 110 CA SER A 9 2.235 7.481 -17.057 1.00 0.00 C ATOM 111 C SER A 9 2.711 6.850 -18.371 1.00 0.00 C ATOM 112 O SER A 9 2.586 7.452 -19.440 1.00 0.00 O ATOM 113 CB SER A 9 2.062 6.408 -15.975 1.00 0.00 C ATOM 114 OG SER A 9 1.378 6.928 -14.846 1.00 0.00 O ATOM 0 H SER A 9 1.005 9.168 -16.939 1.00 0.00 H new ATOM 0 HA SER A 9 2.996 8.193 -16.737 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.508 5.562 -16.382 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.039 6.032 -15.671 1.00 0.00 H new ATOM 0 HG SER A 9 1.279 6.224 -14.171 1.00 0.00 H new ATOM 120 N SER A 10 3.238 5.633 -18.276 1.00 0.00 N ATOM 121 CA SER A 10 3.722 4.884 -19.428 1.00 0.00 C ATOM 122 C SER A 10 4.222 3.531 -18.946 1.00 0.00 C ATOM 123 O SER A 10 5.101 3.473 -18.079 1.00 0.00 O ATOM 124 CB SER A 10 4.851 5.641 -20.143 1.00 0.00 C ATOM 125 OG SER A 10 5.232 4.992 -21.346 1.00 0.00 O ATOM 0 H SER A 10 3.341 5.137 -17.391 1.00 0.00 H new ATOM 0 HA SER A 10 2.909 4.754 -20.142 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.526 6.658 -20.364 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.714 5.719 -19.482 1.00 0.00 H new ATOM 0 HG SER A 10 5.951 5.499 -21.778 1.00 0.00 H new ATOM 131 N GLN A 11 3.646 2.453 -19.477 1.00 0.00 N ATOM 132 CA GLN A 11 4.023 1.100 -19.073 1.00 0.00 C ATOM 133 C GLN A 11 3.873 0.952 -17.563 1.00 0.00 C ATOM 134 O GLN A 11 4.851 0.722 -16.845 1.00 0.00 O ATOM 135 CB GLN A 11 5.454 0.777 -19.509 1.00 0.00 C ATOM 136 CG GLN A 11 5.627 0.697 -21.016 1.00 0.00 C ATOM 137 CD GLN A 11 7.068 0.469 -21.421 1.00 0.00 C ATOM 138 OE1 GLN A 11 7.718 -0.463 -20.951 1.00 0.00 O ATOM 139 NE2 GLN A 11 7.571 1.309 -22.308 1.00 0.00 N ATOM 0 H GLN A 11 2.916 2.491 -20.188 1.00 0.00 H new ATOM 0 HA GLN A 11 3.358 0.391 -19.566 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.126 1.539 -19.114 1.00 0.00 H new ATOM 0 HB3 GLN A 11 5.754 -0.173 -19.066 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.010 -0.112 -21.407 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.267 1.620 -21.470 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.997 2.069 -22.673 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.533 1.197 -22.628 1.00 0.00 H new ATOM 148 N TRP A 12 2.645 1.125 -17.093 1.00 0.00 N ATOM 149 CA TRP A 12 2.322 1.048 -15.673 1.00 0.00 C ATOM 150 C TRP A 12 2.324 -0.401 -15.182 1.00 0.00 C ATOM 151 O TRP A 12 1.309 -0.925 -14.720 1.00 0.00 O ATOM 152 CB TRP A 12 0.963 1.716 -15.426 1.00 0.00 C ATOM 153 CG TRP A 12 0.556 1.809 -13.985 1.00 0.00 C ATOM 154 CD1 TRP A 12 -0.659 1.473 -13.465 1.00 0.00 C ATOM 155 CD2 TRP A 12 1.349 2.274 -12.884 1.00 0.00 C ATOM 156 NE1 TRP A 12 -0.674 1.698 -12.112 1.00 0.00 N ATOM 157 CE2 TRP A 12 0.547 2.188 -11.730 1.00 0.00 C ATOM 158 CE3 TRP A 12 2.657 2.753 -12.760 1.00 0.00 C ATOM 159 CZ2 TRP A 12 1.009 2.563 -10.472 1.00 0.00 C ATOM 160 CZ3 TRP A 12 3.114 3.124 -11.511 1.00 0.00 C ATOM 161 CH2 TRP A 12 2.292 3.027 -10.381 1.00 0.00 C ATOM 0 H TRP A 12 1.841 1.324 -17.688 1.00 0.00 H new ATOM 0 HA TRP A 12 3.087 1.578 -15.105 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.987 2.721 -15.847 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.198 1.161 -15.969 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -1.490 1.086 -14.036 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.465 1.528 -11.491 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.298 2.831 -13.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.377 2.490 -9.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.122 3.495 -11.403 1.00 0.00 H new ATOM 0 HH2 TRP A 12 2.680 3.325 -9.418 1.00 0.00 H new ATOM 172 N VAL A 13 3.472 -1.043 -15.290 1.00 0.00 N ATOM 173 CA VAL A 13 3.629 -2.412 -14.853 1.00 0.00 C ATOM 174 C VAL A 13 4.009 -2.443 -13.378 1.00 0.00 C ATOM 175 O VAL A 13 4.833 -1.643 -12.934 1.00 0.00 O ATOM 176 CB VAL A 13 4.693 -3.149 -15.692 1.00 0.00 C ATOM 177 CG1 VAL A 13 4.165 -3.434 -17.088 1.00 0.00 C ATOM 178 CG2 VAL A 13 5.978 -2.338 -15.769 1.00 0.00 C ATOM 0 H VAL A 13 4.318 -0.629 -15.682 1.00 0.00 H new ATOM 0 HA VAL A 13 2.678 -2.926 -14.993 1.00 0.00 H new ATOM 0 HB VAL A 13 4.915 -4.097 -15.202 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.928 -3.954 -17.667 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.274 -4.058 -17.020 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.914 -2.495 -17.581 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.714 -2.878 -16.366 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.772 -1.373 -16.233 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.370 -2.181 -14.764 1.00 0.00 H new ATOM 188 N THR A 14 3.386 -3.349 -12.629 1.00 0.00 N ATOM 189 CA THR A 14 3.624 -3.488 -11.191 1.00 0.00 C ATOM 190 C THR A 14 2.946 -2.349 -10.423 1.00 0.00 C ATOM 191 O THR A 14 3.028 -1.187 -10.822 1.00 0.00 O ATOM 192 CB THR A 14 5.137 -3.503 -10.854 1.00 0.00 C ATOM 193 OG1 THR A 14 5.829 -4.401 -11.737 1.00 0.00 O ATOM 194 CG2 THR A 14 5.385 -3.933 -9.414 1.00 0.00 C ATOM 0 H THR A 14 2.702 -4.008 -13.000 1.00 0.00 H new ATOM 0 HA THR A 14 3.196 -4.444 -10.887 1.00 0.00 H new ATOM 0 HB THR A 14 5.512 -2.488 -10.982 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.784 -4.403 -11.518 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.456 -3.932 -9.213 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.888 -3.239 -8.736 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.988 -4.937 -9.260 1.00 0.00 H new ATOM 202 N PRO A 15 2.255 -2.669 -9.312 1.00 0.00 N ATOM 203 CA PRO A 15 1.559 -1.669 -8.493 1.00 0.00 C ATOM 204 C PRO A 15 2.458 -0.492 -8.115 1.00 0.00 C ATOM 205 O PRO A 15 1.993 0.642 -8.013 1.00 0.00 O ATOM 206 CB PRO A 15 1.155 -2.456 -7.244 1.00 0.00 C ATOM 207 CG PRO A 15 1.039 -3.865 -7.710 1.00 0.00 C ATOM 208 CD PRO A 15 2.084 -4.035 -8.777 1.00 0.00 C ATOM 0 HA PRO A 15 0.719 -1.222 -9.025 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.902 -2.359 -6.456 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.211 -2.094 -6.835 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.203 -4.563 -6.889 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.043 -4.065 -8.104 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.016 -4.425 -8.368 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.759 -4.731 -9.550 1.00 0.00 H new ATOM 216 N ASN A 16 3.749 -0.780 -7.922 1.00 0.00 N ATOM 217 CA ASN A 16 4.742 0.232 -7.566 1.00 0.00 C ATOM 218 C ASN A 16 4.310 1.026 -6.343 1.00 0.00 C ATOM 219 O ASN A 16 4.393 2.255 -6.311 1.00 0.00 O ATOM 220 CB ASN A 16 5.007 1.164 -8.749 1.00 0.00 C ATOM 221 CG ASN A 16 6.097 0.655 -9.678 1.00 0.00 C ATOM 222 OD1 ASN A 16 6.733 -0.454 -9.319 1.00 0.00 O flip ATOM 223 ND2 ASN A 16 6.377 1.265 -10.709 1.00 0.00 N flip ATOM 0 H ASN A 16 4.132 -1.721 -8.009 1.00 0.00 H new ATOM 0 HA ASN A 16 5.669 -0.284 -7.316 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.085 1.292 -9.316 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.289 2.147 -8.373 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.867 2.114 -10.954 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.119 0.922 -11.319 1.00 0.00 H new ATOM 230 N ASP A 17 3.846 0.304 -5.341 1.00 0.00 N ATOM 231 CA ASP A 17 3.396 0.911 -4.097 1.00 0.00 C ATOM 232 C ASP A 17 4.455 0.737 -3.013 1.00 0.00 C ATOM 233 O ASP A 17 4.868 1.704 -2.371 1.00 0.00 O ATOM 234 CB ASP A 17 2.088 0.278 -3.651 1.00 0.00 C ATOM 235 CG ASP A 17 1.637 0.812 -2.319 1.00 0.00 C ATOM 236 OD1 ASP A 17 1.108 1.939 -2.258 1.00 0.00 O ATOM 237 OD2 ASP A 17 1.844 0.118 -1.325 1.00 0.00 O ATOM 0 H ASP A 17 3.769 -0.713 -5.363 1.00 0.00 H new ATOM 0 HA ASP A 17 3.235 1.976 -4.265 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.318 0.468 -4.399 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.210 -0.803 -3.587 1.00 0.00 H new ATOM 242 N SER A 18 4.899 -0.510 -2.846 1.00 0.00 N ATOM 243 CA SER A 18 5.937 -0.885 -1.880 1.00 0.00 C ATOM 244 C SER A 18 5.499 -0.772 -0.409 1.00 0.00 C ATOM 245 O SER A 18 5.688 -1.713 0.359 1.00 0.00 O ATOM 246 CB SER A 18 7.205 -0.053 -2.111 1.00 0.00 C ATOM 247 OG SER A 18 8.250 -0.455 -1.240 1.00 0.00 O ATOM 0 H SER A 18 4.544 -1.300 -3.385 1.00 0.00 H new ATOM 0 HA SER A 18 6.138 -1.941 -2.058 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.530 -0.160 -3.146 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.984 1.003 -1.954 1.00 0.00 H new ATOM 0 HG SER A 18 9.046 0.091 -1.410 1.00 0.00 H new ATOM 253 N LEU A 19 4.961 0.372 -0.003 1.00 0.00 N ATOM 254 CA LEU A 19 4.562 0.576 1.393 1.00 0.00 C ATOM 255 C LEU A 19 3.372 -0.292 1.792 1.00 0.00 C ATOM 256 O LEU A 19 3.508 -1.204 2.606 1.00 0.00 O ATOM 257 CB LEU A 19 4.248 2.052 1.642 1.00 0.00 C ATOM 258 CG LEU A 19 5.411 3.015 1.387 1.00 0.00 C ATOM 259 CD1 LEU A 19 4.968 4.453 1.598 1.00 0.00 C ATOM 260 CD2 LEU A 19 6.590 2.683 2.291 1.00 0.00 C ATOM 0 H LEU A 19 4.790 1.171 -0.613 1.00 0.00 H new ATOM 0 HA LEU A 19 5.403 0.273 2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.411 2.342 1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.920 2.169 2.675 1.00 0.00 H new ATOM 0 HG LEU A 19 5.730 2.900 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.807 5.123 1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.156 4.688 0.909 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.622 4.580 2.624 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.406 3.378 2.095 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.284 2.768 3.334 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.925 1.665 2.093 1.00 0.00 H new ATOM 272 N CYS A 20 2.220 -0.025 1.203 1.00 0.00 N ATOM 273 CA CYS A 20 1.018 -0.798 1.480 1.00 0.00 C ATOM 274 C CYS A 20 1.207 -2.206 0.934 1.00 0.00 C ATOM 275 O CYS A 20 0.759 -3.196 1.521 1.00 0.00 O ATOM 276 CB CYS A 20 -0.202 -0.132 0.833 1.00 0.00 C ATOM 277 SG CYS A 20 -1.760 -0.366 1.752 1.00 0.00 S ATOM 0 H CYS A 20 2.089 0.726 0.525 1.00 0.00 H new ATOM 0 HA CYS A 20 0.847 -0.843 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.009 0.936 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.325 -0.528 -0.175 1.00 0.00 H new ATOM 282 N ALA A 21 1.895 -2.273 -0.201 1.00 0.00 N ATOM 283 CA ALA A 21 2.191 -3.525 -0.873 1.00 0.00 C ATOM 284 C ALA A 21 3.005 -4.456 0.017 1.00 0.00 C ATOM 285 O ALA A 21 2.850 -5.664 -0.068 1.00 0.00 O ATOM 286 CB ALA A 21 2.927 -3.264 -2.177 1.00 0.00 C ATOM 0 H ALA A 21 2.264 -1.452 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 21 1.244 -4.017 -1.093 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.142 -4.212 -2.669 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.306 -2.649 -2.829 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.862 -2.743 -1.969 1.00 0.00 H new ATOM 292 N ALA A 22 3.868 -3.894 0.869 1.00 0.00 N ATOM 293 CA ALA A 22 4.693 -4.707 1.769 1.00 0.00 C ATOM 294 C ALA A 22 3.823 -5.638 2.606 1.00 0.00 C ATOM 295 O ALA A 22 4.125 -6.823 2.761 1.00 0.00 O ATOM 296 CB ALA A 22 5.533 -3.818 2.672 1.00 0.00 C ATOM 0 H ALA A 22 4.013 -2.888 0.955 1.00 0.00 H new ATOM 0 HA ALA A 22 5.361 -5.315 1.160 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.138 -4.439 3.333 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.186 -3.193 2.062 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.878 -3.184 3.269 1.00 0.00 H new ATOM 302 N HIS A 23 2.725 -5.090 3.115 1.00 0.00 N ATOM 303 CA HIS A 23 1.768 -5.844 3.919 1.00 0.00 C ATOM 304 C HIS A 23 1.215 -7.010 3.100 1.00 0.00 C ATOM 305 O HIS A 23 1.004 -8.114 3.605 1.00 0.00 O ATOM 306 CB HIS A 23 0.622 -4.913 4.334 1.00 0.00 C ATOM 307 CG HIS A 23 -0.314 -5.471 5.364 1.00 0.00 C ATOM 308 ND1 HIS A 23 -1.536 -4.899 5.644 1.00 0.00 N ATOM 309 CD2 HIS A 23 -0.197 -6.526 6.205 1.00 0.00 C ATOM 310 CE1 HIS A 23 -2.126 -5.574 6.610 1.00 0.00 C ATOM 311 NE2 HIS A 23 -1.336 -6.568 6.972 1.00 0.00 N ATOM 0 H HIS A 23 2.473 -4.111 2.982 1.00 0.00 H new ATOM 0 HA HIS A 23 2.262 -6.237 4.808 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.049 -3.987 4.718 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.046 -4.654 3.446 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.638 -7.209 6.262 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.094 -5.351 7.034 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.538 -7.253 7.700 1.00 0.00 H new ATOM 320 N CYS A 24 0.984 -6.730 1.829 1.00 0.00 N ATOM 321 CA CYS A 24 0.453 -7.700 0.888 1.00 0.00 C ATOM 322 C CYS A 24 1.505 -8.737 0.495 1.00 0.00 C ATOM 323 O CYS A 24 1.240 -9.938 0.523 1.00 0.00 O ATOM 324 CB CYS A 24 -0.047 -6.951 -0.342 1.00 0.00 C ATOM 325 SG CYS A 24 -1.286 -5.683 0.064 1.00 0.00 S ATOM 0 H CYS A 24 1.162 -5.814 1.418 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.367 -8.243 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.798 -6.480 -0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.479 -7.663 -1.045 1.00 0.00 H new ATOM 330 N ILE A 25 2.693 -8.263 0.128 1.00 0.00 N ATOM 331 CA ILE A 25 3.797 -9.130 -0.283 1.00 0.00 C ATOM 332 C ILE A 25 4.095 -10.187 0.774 1.00 0.00 C ATOM 333 O ILE A 25 4.288 -11.362 0.450 1.00 0.00 O ATOM 334 CB ILE A 25 5.077 -8.309 -0.563 1.00 0.00 C ATOM 335 CG1 ILE A 25 4.834 -7.319 -1.705 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.243 -9.230 -0.897 1.00 0.00 C ATOM 337 CD1 ILE A 25 5.995 -6.382 -1.957 1.00 0.00 C ATOM 0 H ILE A 25 2.919 -7.268 0.107 1.00 0.00 H new ATOM 0 HA ILE A 25 3.486 -9.628 -1.201 1.00 0.00 H new ATOM 0 HB ILE A 25 5.330 -7.748 0.337 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.624 -7.876 -2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.945 -6.729 -1.480 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.134 -8.633 -1.091 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.430 -9.899 -0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.000 -9.818 -1.782 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.749 -5.711 -2.780 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.192 -5.797 -1.058 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.881 -6.962 -2.215 1.00 0.00 H new ATOM 349 N ALA A 26 4.114 -9.765 2.031 1.00 0.00 N ATOM 350 CA ALA A 26 4.375 -10.670 3.142 1.00 0.00 C ATOM 351 C ALA A 26 3.347 -11.798 3.180 1.00 0.00 C ATOM 352 O ALA A 26 3.657 -12.927 3.560 1.00 0.00 O ATOM 353 CB ALA A 26 4.365 -9.904 4.457 1.00 0.00 C ATOM 0 H ALA A 26 3.951 -8.797 2.308 1.00 0.00 H new ATOM 0 HA ALA A 26 5.361 -11.113 2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.561 -10.591 5.280 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.136 -9.134 4.435 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.390 -9.437 4.599 1.00 0.00 H new ATOM 359 N ARG A 27 2.121 -11.479 2.788 1.00 0.00 N ATOM 360 CA ARG A 27 1.035 -12.451 2.779 1.00 0.00 C ATOM 361 C ARG A 27 0.905 -13.157 1.430 1.00 0.00 C ATOM 362 O ARG A 27 -0.185 -13.573 1.043 1.00 0.00 O ATOM 363 CB ARG A 27 -0.273 -11.763 3.155 1.00 0.00 C ATOM 364 CG ARG A 27 -0.407 -11.527 4.645 1.00 0.00 C ATOM 365 CD ARG A 27 -1.330 -10.363 4.954 1.00 0.00 C ATOM 366 NE ARG A 27 -1.635 -10.273 6.383 1.00 0.00 N ATOM 367 CZ ARG A 27 -0.726 -10.110 7.350 1.00 0.00 C ATOM 368 NH1 ARG A 27 0.563 -9.957 7.056 1.00 0.00 N ATOM 369 NH2 ARG A 27 -1.114 -10.093 8.614 1.00 0.00 N ATOM 0 H ARG A 27 1.852 -10.548 2.470 1.00 0.00 H new ATOM 0 HA ARG A 27 1.266 -13.219 3.517 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.338 -10.808 2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.110 -12.372 2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.789 -12.429 5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.577 -11.333 5.072 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.866 -9.434 4.623 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.257 -10.475 4.391 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.614 -10.340 6.662 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.868 -9.963 6.083 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.246 -9.834 7.804 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.101 -10.204 8.846 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.426 -9.969 9.357 1.00 0.00 H new ATOM 383 N ARG A 28 2.035 -13.313 0.743 1.00 0.00 N ATOM 384 CA ARG A 28 2.097 -14.000 -0.554 1.00 0.00 C ATOM 385 C ARG A 28 1.350 -13.255 -1.665 1.00 0.00 C ATOM 386 O ARG A 28 1.143 -13.801 -2.749 1.00 0.00 O ATOM 387 CB ARG A 28 1.553 -15.429 -0.426 1.00 0.00 C ATOM 388 CG ARG A 28 2.243 -16.243 0.657 1.00 0.00 C ATOM 389 CD ARG A 28 1.610 -17.614 0.838 1.00 0.00 C ATOM 390 NE ARG A 28 0.205 -17.533 1.237 1.00 0.00 N ATOM 391 CZ ARG A 28 -0.492 -18.561 1.722 1.00 0.00 C ATOM 392 NH1 ARG A 28 0.089 -19.741 1.898 1.00 0.00 N ATOM 393 NH2 ARG A 28 -1.772 -18.404 2.029 1.00 0.00 N ATOM 0 H ARG A 28 2.938 -12.967 1.067 1.00 0.00 H new ATOM 0 HA ARG A 28 3.148 -14.027 -0.841 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.485 -15.385 -0.213 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.666 -15.940 -1.382 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.296 -16.362 0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.201 -15.698 1.600 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.688 -18.173 -0.095 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.167 -18.171 1.591 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.270 -16.636 1.138 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.074 -19.865 1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.449 -20.524 2.269 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.221 -17.498 1.894 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.307 -19.189 2.400 1.00 0.00 H new ATOM 407 N TYR A 29 0.968 -12.009 -1.423 1.00 0.00 N ATOM 408 CA TYR A 29 0.276 -11.227 -2.439 1.00 0.00 C ATOM 409 C TYR A 29 1.277 -10.473 -3.300 1.00 0.00 C ATOM 410 O TYR A 29 2.425 -10.267 -2.898 1.00 0.00 O ATOM 411 CB TYR A 29 -0.724 -10.248 -1.822 1.00 0.00 C ATOM 412 CG TYR A 29 -1.913 -10.914 -1.171 1.00 0.00 C ATOM 413 CD1 TYR A 29 -2.994 -11.334 -1.931 1.00 0.00 C ATOM 414 CD2 TYR A 29 -1.961 -11.109 0.203 1.00 0.00 C ATOM 415 CE1 TYR A 29 -4.089 -11.930 -1.342 1.00 0.00 C ATOM 416 CE2 TYR A 29 -3.054 -11.709 0.799 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.114 -12.116 0.022 1.00 0.00 C ATOM 418 OH TYR A 29 -5.210 -12.708 0.612 1.00 0.00 O ATOM 0 H TYR A 29 1.123 -11.521 -0.541 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.283 -11.925 -3.062 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.209 -9.639 -1.079 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.080 -9.570 -2.598 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.978 -11.192 -3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.132 -10.787 0.815 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.924 -12.250 -1.948 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.076 -11.858 1.869 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.069 -12.766 1.580 1.00 0.00 H new ATOM 428 N ARG A 30 0.837 -10.058 -4.477 1.00 0.00 N ATOM 429 CA ARG A 30 1.682 -9.315 -5.398 1.00 0.00 C ATOM 430 C ARG A 30 1.891 -7.897 -4.882 1.00 0.00 C ATOM 431 O ARG A 30 3.017 -7.402 -4.821 1.00 0.00 O ATOM 432 CB ARG A 30 1.036 -9.272 -6.782 1.00 0.00 C ATOM 433 CG ARG A 30 0.734 -10.645 -7.363 1.00 0.00 C ATOM 434 CD ARG A 30 2.002 -11.399 -7.723 1.00 0.00 C ATOM 435 NE ARG A 30 2.784 -10.700 -8.740 1.00 0.00 N ATOM 436 CZ ARG A 30 3.843 -11.215 -9.355 1.00 0.00 C ATOM 437 NH1 ARG A 30 4.240 -12.455 -9.088 1.00 0.00 N ATOM 438 NH2 ARG A 30 4.499 -10.488 -10.249 1.00 0.00 N ATOM 0 H ARG A 30 -0.109 -10.225 -4.819 1.00 0.00 H new ATOM 0 HA ARG A 30 2.648 -9.814 -5.472 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.109 -8.702 -6.722 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.696 -8.737 -7.464 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.159 -11.226 -6.642 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.113 -10.534 -8.252 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.610 -11.535 -6.828 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.742 -12.393 -8.086 1.00 0.00 H new ATOM 0 HE ARG A 30 2.498 -9.755 -8.995 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.731 -13.018 -8.407 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.054 -12.844 -9.564 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.190 -9.539 -10.461 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.313 -10.877 -10.725 1.00 0.00 H new ATOM 452 N GLY A 31 0.795 -7.257 -4.503 1.00 0.00 N ATOM 453 CA GLY A 31 0.857 -5.908 -3.986 1.00 0.00 C ATOM 454 C GLY A 31 -0.521 -5.360 -3.692 1.00 0.00 C ATOM 455 O GLY A 31 -1.413 -6.108 -3.295 1.00 0.00 O ATOM 0 H GLY A 31 -0.144 -7.653 -4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.456 -5.894 -3.076 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.359 -5.264 -4.708 1.00 0.00 H new ATOM 459 N GLY A 32 -0.701 -4.061 -3.884 1.00 0.00 N ATOM 460 CA GLY A 32 -1.991 -3.457 -3.626 1.00 0.00 C ATOM 461 C GLY A 32 -1.931 -1.946 -3.586 1.00 0.00 C ATOM 462 O GLY A 32 -2.334 -1.336 -2.601 1.00 0.00 O ATOM 0 H GLY A 32 0.019 -3.418 -4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.694 -3.768 -4.398 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.377 -3.826 -2.676 1.00 0.00 H new ATOM 466 N TYR A 33 -1.428 -1.338 -4.657 1.00 0.00 N ATOM 467 CA TYR A 33 -1.322 0.117 -4.729 1.00 0.00 C ATOM 468 C TYR A 33 -2.692 0.761 -4.552 1.00 0.00 C ATOM 469 O TYR A 33 -2.882 1.628 -3.698 1.00 0.00 O ATOM 470 CB TYR A 33 -0.705 0.540 -6.067 1.00 0.00 C ATOM 471 CG TYR A 33 -0.466 2.030 -6.200 1.00 0.00 C ATOM 472 CD1 TYR A 33 0.228 2.734 -5.225 1.00 0.00 C ATOM 473 CD2 TYR A 33 -0.930 2.729 -7.307 1.00 0.00 C ATOM 474 CE1 TYR A 33 0.452 4.091 -5.347 1.00 0.00 C ATOM 475 CE2 TYR A 33 -0.710 4.088 -7.436 1.00 0.00 C ATOM 476 CZ TYR A 33 -0.019 4.763 -6.454 1.00 0.00 C ATOM 477 OH TYR A 33 0.203 6.116 -6.578 1.00 0.00 O ATOM 0 H TYR A 33 -1.088 -1.828 -5.485 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.673 0.457 -3.922 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.243 0.019 -6.197 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.361 0.216 -6.875 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.599 2.211 -4.356 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.471 2.203 -8.079 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.994 4.623 -4.579 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.078 4.618 -8.302 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.192 6.437 -7.415 1.00 0.00 H new ATOM 487 N CYS A 34 -3.640 0.312 -5.355 1.00 0.00 N ATOM 488 CA CYS A 34 -5.002 0.809 -5.306 1.00 0.00 C ATOM 489 C CYS A 34 -5.863 -0.062 -6.205 1.00 0.00 C ATOM 490 O CYS A 34 -5.551 -0.241 -7.380 1.00 0.00 O ATOM 491 CB CYS A 34 -5.061 2.269 -5.762 1.00 0.00 C ATOM 492 SG CYS A 34 -6.688 3.060 -5.552 1.00 0.00 S ATOM 0 H CYS A 34 -3.486 -0.409 -6.060 1.00 0.00 H new ATOM 0 HA CYS A 34 -5.372 0.767 -4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.318 2.841 -5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.779 2.320 -6.814 1.00 0.00 H new ATOM 497 N ASN A 35 -6.920 -0.630 -5.651 1.00 0.00 N ATOM 498 CA ASN A 35 -7.796 -1.502 -6.423 1.00 0.00 C ATOM 499 C ASN A 35 -9.042 -0.751 -6.877 1.00 0.00 C ATOM 500 O ASN A 35 -9.162 0.452 -6.655 1.00 0.00 O ATOM 501 CB ASN A 35 -8.194 -2.736 -5.606 1.00 0.00 C ATOM 502 CG ASN A 35 -7.042 -3.702 -5.353 1.00 0.00 C ATOM 503 OD1 ASN A 35 -5.813 -3.287 -5.634 1.00 0.00 O flip ATOM 504 ND2 ASN A 35 -7.256 -4.820 -4.886 1.00 0.00 N flip ATOM 0 H ASN A 35 -7.194 -0.506 -4.676 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.247 -1.832 -7.305 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.601 -2.411 -4.648 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.992 -3.265 -6.128 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.211 -5.112 -4.680 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.478 -5.455 -4.705 1.00 0.00 H new ATOM 511 N GLY A 36 -9.971 -1.470 -7.500 1.00 0.00 N ATOM 512 CA GLY A 36 -11.208 -0.869 -7.976 1.00 0.00 C ATOM 513 C GLY A 36 -11.998 -0.202 -6.867 1.00 0.00 C ATOM 514 O GLY A 36 -12.774 0.720 -7.112 1.00 0.00 O ATOM 0 H GLY A 36 -9.889 -2.470 -7.686 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.977 -0.133 -8.746 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.824 -1.637 -8.444 1.00 0.00 H new ATOM 518 N LYS A 37 -11.795 -0.674 -5.642 1.00 0.00 N ATOM 519 CA LYS A 37 -12.479 -0.136 -4.471 1.00 0.00 C ATOM 520 C LYS A 37 -11.928 1.249 -4.092 1.00 0.00 C ATOM 521 O LYS A 37 -12.298 1.808 -3.060 1.00 0.00 O ATOM 522 CB LYS A 37 -12.315 -1.114 -3.298 1.00 0.00 C ATOM 523 CG LYS A 37 -13.243 -0.851 -2.119 1.00 0.00 C ATOM 524 CD LYS A 37 -14.701 -1.039 -2.503 1.00 0.00 C ATOM 525 CE LYS A 37 -15.623 -0.858 -1.308 1.00 0.00 C ATOM 526 NZ LYS A 37 -15.552 0.518 -0.752 1.00 0.00 N ATOM 0 H LYS A 37 -11.153 -1.439 -5.433 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.537 -0.017 -4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.487 -2.127 -3.660 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.284 -1.072 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.992 -1.525 -1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.090 0.165 -1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.968 -0.324 -3.281 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.841 -2.035 -2.924 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -16.649 -1.076 -1.605 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.356 -1.576 -0.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -16.301 0.644 -0.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.624 0.665 -0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.682 1.209 -1.518 1.00 0.00 H new ATOM 540 N ARG A 38 -11.041 1.790 -4.934 1.00 0.00 N ATOM 541 CA ARG A 38 -10.432 3.105 -4.702 1.00 0.00 C ATOM 542 C ARG A 38 -9.664 3.117 -3.389 1.00 0.00 C ATOM 543 O ARG A 38 -9.661 4.111 -2.660 1.00 0.00 O ATOM 544 CB ARG A 38 -11.503 4.202 -4.690 1.00 0.00 C ATOM 545 CG ARG A 38 -12.148 4.444 -6.042 1.00 0.00 C ATOM 546 CD ARG A 38 -11.182 5.116 -6.998 1.00 0.00 C ATOM 547 NE ARG A 38 -11.766 5.324 -8.319 1.00 0.00 N ATOM 548 CZ ARG A 38 -11.207 6.076 -9.266 1.00 0.00 C ATOM 549 NH1 ARG A 38 -10.072 6.719 -9.024 1.00 0.00 N ATOM 550 NH2 ARG A 38 -11.791 6.195 -10.450 1.00 0.00 N ATOM 0 H ARG A 38 -10.726 1.333 -5.790 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.736 3.302 -5.517 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.277 3.933 -3.972 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.054 5.132 -4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -12.481 3.496 -6.464 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.034 5.067 -5.919 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.873 6.076 -6.584 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.284 4.506 -7.092 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.653 4.867 -8.529 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -9.625 6.638 -8.111 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.647 7.294 -9.751 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -12.669 5.711 -10.637 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.362 6.771 -11.175 1.00 0.00 H new ATOM 564 N VAL A 39 -9.033 1.997 -3.081 1.00 0.00 N ATOM 565 CA VAL A 39 -8.289 1.860 -1.851 1.00 0.00 C ATOM 566 C VAL A 39 -7.273 0.725 -1.954 1.00 0.00 C ATOM 567 O VAL A 39 -7.406 -0.165 -2.801 1.00 0.00 O ATOM 568 CB VAL A 39 -9.266 1.599 -0.689 1.00 0.00 C ATOM 569 CG1 VAL A 39 -9.773 0.164 -0.697 1.00 0.00 C ATOM 570 CG2 VAL A 39 -8.642 1.954 0.647 1.00 0.00 C ATOM 0 H VAL A 39 -9.024 1.167 -3.673 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.742 2.784 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 39 -10.127 2.251 -0.836 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -10.460 0.016 0.136 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -10.293 -0.033 -1.635 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.930 -0.520 -0.599 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -9.357 1.758 1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.749 1.349 0.803 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.371 3.010 0.653 1.00 0.00 H new ATOM 580 N CYS A 40 -6.261 0.769 -1.098 1.00 0.00 N ATOM 581 CA CYS A 40 -5.225 -0.251 -1.078 1.00 0.00 C ATOM 582 C CYS A 40 -5.806 -1.586 -0.626 1.00 0.00 C ATOM 583 O CYS A 40 -6.294 -1.715 0.500 1.00 0.00 O ATOM 584 CB CYS A 40 -4.083 0.167 -0.143 1.00 0.00 C ATOM 585 SG CYS A 40 -3.011 -1.210 0.396 1.00 0.00 S ATOM 0 H CYS A 40 -6.137 1.506 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.830 -0.362 -2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.470 0.913 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.508 0.648 0.738 1.00 0.00 H new ATOM 590 N VAL A 41 -5.740 -2.571 -1.506 1.00 0.00 N ATOM 591 CA VAL A 41 -6.236 -3.907 -1.220 1.00 0.00 C ATOM 592 C VAL A 41 -5.230 -4.915 -1.749 1.00 0.00 C ATOM 593 O VAL A 41 -4.755 -4.786 -2.879 1.00 0.00 O ATOM 594 CB VAL A 41 -7.619 -4.182 -1.861 1.00 0.00 C ATOM 595 CG1 VAL A 41 -8.132 -5.558 -1.466 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.630 -3.113 -1.472 1.00 0.00 C ATOM 0 H VAL A 41 -5.341 -2.467 -2.439 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.360 -3.995 -0.141 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.492 -4.153 -2.943 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.104 -5.730 -1.927 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.430 -6.319 -1.805 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.230 -5.612 -0.382 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.591 -3.334 -1.937 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.746 -3.100 -0.388 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.278 -2.139 -1.811 1.00 0.00 H new ATOM 606 N CYS A 42 -4.885 -5.889 -0.926 1.00 0.00 N ATOM 607 CA CYS A 42 -3.908 -6.893 -1.307 1.00 0.00 C ATOM 608 C CYS A 42 -4.420 -7.799 -2.420 1.00 0.00 C ATOM 609 O CYS A 42 -5.554 -8.287 -2.383 1.00 0.00 O ATOM 610 CB CYS A 42 -3.492 -7.710 -0.085 1.00 0.00 C ATOM 611 SG CYS A 42 -2.630 -6.720 1.172 1.00 0.00 S ATOM 0 H CYS A 42 -5.268 -6.006 0.012 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.034 -6.374 -1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.378 -8.162 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.844 -8.526 -0.404 1.00 0.00 H new ATOM 616 N ARG A 43 -3.567 -8.007 -3.410 1.00 0.00 N ATOM 617 CA ARG A 43 -3.875 -8.841 -4.558 1.00 0.00 C ATOM 618 C ARG A 43 -2.577 -9.232 -5.242 1.00 0.00 C ATOM 619 O ARG A 43 -1.523 -8.720 -4.822 1.00 0.00 O ATOM 620 CB ARG A 43 -4.777 -8.102 -5.551 1.00 0.00 C ATOM 621 CG ARG A 43 -4.251 -6.733 -5.951 1.00 0.00 C ATOM 622 CD ARG A 43 -4.622 -6.387 -7.381 1.00 0.00 C ATOM 623 NE ARG A 43 -3.996 -7.298 -8.339 1.00 0.00 N ATOM 624 CZ ARG A 43 -3.996 -7.112 -9.658 1.00 0.00 C ATOM 625 NH1 ARG A 43 -4.596 -6.054 -10.187 1.00 0.00 N ATOM 626 NH2 ARG A 43 -3.391 -7.991 -10.449 1.00 0.00 N ATOM 627 OXT ARG A 43 -2.613 -10.043 -6.188 1.00 0.00 O ATOM 0 H ARG A 43 -2.633 -7.598 -3.439 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.406 -9.729 -4.216 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.894 -8.713 -6.446 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.768 -7.987 -5.112 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.654 -5.977 -5.277 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.167 -6.713 -5.841 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.705 -6.427 -7.496 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.316 -5.364 -7.599 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.530 -8.128 -7.974 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.061 -5.377 -9.583 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -4.592 -5.918 -11.198 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.928 -8.806 -10.046 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.389 -7.851 -11.459 1.00 0.00 H new TER 641 ARG A 43