USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 339 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -42:sc= 1.01 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0496) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.263 K(o=-0.26,f=-3.2!) USER MOD Single : A 24 MET CE :methyl -163:sc= -1.48 (180deg=-2.64!) USER MOD Single : A 25 SER OG : rot -94:sc= 1.31 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.386 K(o=-0.39,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 33 SER OG : rot 180:sc= -0.123 USER MOD Single : A 35 HIS : no HD1:sc= -1.32 K(o=-1.3,f=-2.1) USER MOD Single : A 36 GLN : amide:sc= -0.0936 X(o=-0.094,f=-0.022) USER MOD Single : A 38 HIS : no HD1:sc= -0.319 X(o=-0.32,f=-0.012) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.893 F(o=-3.2,f=-0.89) USER MOD Single : A 42 THR OG1 : rot 65:sc= 0.164 USER MOD Single : A 46 ASN : amide:sc= -2.07! C(o=-2.1!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 76:sc= 0.195 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.538 -29.233 5.743 1.00 0.00 N ATOM 2 CA SER A 1 8.241 -28.519 5.544 1.00 0.00 C ATOM 3 C SER A 1 8.308 -27.145 6.157 1.00 0.00 C ATOM 4 O SER A 1 7.708 -26.886 7.201 1.00 0.00 O ATOM 5 CB SER A 1 7.096 -29.299 6.216 1.00 0.00 C ATOM 6 OG SER A 1 5.838 -28.786 5.789 1.00 0.00 O ATOM 0 H1 SER A 1 9.482 -30.180 5.317 1.00 0.00 H new ATOM 0 H2 SER A 1 10.304 -28.694 5.290 1.00 0.00 H new ATOM 0 H3 SER A 1 9.732 -29.323 6.761 1.00 0.00 H new ATOM 0 HA SER A 1 8.056 -28.440 4.473 1.00 0.00 H new ATOM 0 HB2 SER A 1 7.170 -30.357 5.965 1.00 0.00 H new ATOM 0 HB3 SER A 1 7.180 -29.222 7.300 1.00 0.00 H new ATOM 0 HG SER A 1 5.116 -29.289 6.220 1.00 0.00 H new ATOM 14 N SER A 2 9.052 -26.229 5.505 1.00 0.00 N ATOM 15 CA SER A 2 9.168 -24.890 6.024 1.00 0.00 C ATOM 16 C SER A 2 9.486 -23.997 4.862 1.00 0.00 C ATOM 17 O SER A 2 9.938 -24.457 3.814 1.00 0.00 O ATOM 18 CB SER A 2 10.291 -24.732 7.075 1.00 0.00 C ATOM 19 OG SER A 2 11.562 -24.984 6.481 1.00 0.00 O ATOM 0 H SER A 2 9.563 -26.404 4.640 1.00 0.00 H new ATOM 0 HA SER A 2 8.232 -24.637 6.521 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.270 -23.725 7.492 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.125 -25.423 7.902 1.00 0.00 H new ATOM 0 HG SER A 2 12.265 -24.879 7.156 1.00 0.00 H new ATOM 25 N THR A 3 9.251 -22.679 5.034 1.00 0.00 N ATOM 26 CA THR A 3 9.528 -21.753 3.970 1.00 0.00 C ATOM 27 C THR A 3 11.009 -21.447 4.030 1.00 0.00 C ATOM 28 O THR A 3 11.555 -21.116 5.082 1.00 0.00 O ATOM 29 CB THR A 3 8.776 -20.450 4.104 1.00 0.00 C ATOM 30 OG1 THR A 3 7.384 -20.707 4.272 1.00 0.00 O ATOM 31 CG2 THR A 3 9.008 -19.617 2.841 1.00 0.00 C ATOM 0 H THR A 3 8.879 -22.261 5.887 1.00 0.00 H new ATOM 0 HA THR A 3 9.216 -22.208 3.030 1.00 0.00 H new ATOM 0 HB THR A 3 9.134 -19.903 4.976 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.903 -19.858 4.360 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.470 -18.673 2.924 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.074 -19.419 2.726 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.645 -20.166 1.972 1.00 0.00 H new ATOM 39 N PRO A 4 11.659 -21.563 2.881 1.00 0.00 N ATOM 40 CA PRO A 4 13.110 -21.304 2.756 1.00 0.00 C ATOM 41 C PRO A 4 13.511 -19.971 3.310 1.00 0.00 C ATOM 42 O PRO A 4 14.531 -19.851 3.986 1.00 0.00 O ATOM 43 CB PRO A 4 13.352 -21.346 1.240 1.00 0.00 C ATOM 44 CG PRO A 4 12.253 -22.233 0.710 1.00 0.00 C ATOM 45 CD PRO A 4 11.053 -21.965 1.598 1.00 0.00 C ATOM 0 HA PRO A 4 13.697 -22.030 3.319 1.00 0.00 H new ATOM 0 HB2 PRO A 4 13.304 -20.349 0.802 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.337 -21.750 1.006 1.00 0.00 H new ATOM 0 HG2 PRO A 4 12.030 -22.002 -0.332 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.543 -23.283 0.748 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.419 -21.178 1.189 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.429 -22.852 1.709 1.00 0.00 H new ATOM 53 N ASP A 5 12.710 -18.938 3.026 1.00 0.00 N ATOM 54 CA ASP A 5 13.024 -17.629 3.517 1.00 0.00 C ATOM 55 C ASP A 5 11.730 -16.861 3.604 1.00 0.00 C ATOM 56 O ASP A 5 10.724 -17.367 4.091 1.00 0.00 O ATOM 57 CB ASP A 5 13.982 -16.862 2.602 1.00 0.00 C ATOM 58 CG ASP A 5 14.697 -15.735 3.333 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.443 -16.037 4.299 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.501 -14.554 2.933 1.00 0.00 O ATOM 0 H ASP A 5 11.859 -18.999 2.467 1.00 0.00 H new ATOM 0 HA ASP A 5 13.518 -17.735 4.483 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.719 -17.552 2.191 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.426 -16.451 1.759 1.00 0.00 H new ATOM 65 N GLY A 6 11.748 -15.610 3.126 1.00 0.00 N ATOM 66 CA GLY A 6 10.557 -14.794 3.174 1.00 0.00 C ATOM 67 C GLY A 6 10.752 -13.657 2.212 1.00 0.00 C ATOM 68 O GLY A 6 9.799 -13.163 1.623 1.00 0.00 O ATOM 0 H GLY A 6 12.564 -15.159 2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.679 -15.380 2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.390 -14.418 4.183 1.00 0.00 H new ATOM 72 N THR A 7 12.020 -13.213 2.040 1.00 0.00 N ATOM 73 CA THR A 7 12.293 -12.119 1.122 1.00 0.00 C ATOM 74 C THR A 7 12.800 -12.742 -0.134 1.00 0.00 C ATOM 75 O THR A 7 12.546 -12.264 -1.233 1.00 0.00 O ATOM 76 CB THR A 7 13.346 -11.158 1.629 1.00 0.00 C ATOM 77 OG1 THR A 7 12.855 -10.453 2.766 1.00 0.00 O ATOM 78 CG2 THR A 7 13.696 -10.173 0.507 1.00 0.00 C ATOM 0 H THR A 7 12.838 -13.593 2.517 1.00 0.00 H new ATOM 0 HA THR A 7 11.378 -11.542 0.988 1.00 0.00 H new ATOM 0 HB THR A 7 14.239 -11.710 1.924 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.543 -9.834 3.089 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.455 -9.474 0.860 1.00 0.00 H new ATOM 0 HG22 THR A 7 14.080 -10.722 -0.353 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.802 -9.621 0.215 1.00 0.00 H new ATOM 86 N TRP A 8 13.537 -13.832 0.024 1.00 0.00 N ATOM 87 CA TRP A 8 14.078 -14.528 -1.101 1.00 0.00 C ATOM 88 C TRP A 8 12.907 -15.041 -1.944 1.00 0.00 C ATOM 89 O TRP A 8 12.975 -15.066 -3.167 1.00 0.00 O ATOM 90 CB TRP A 8 14.937 -15.729 -0.667 1.00 0.00 C ATOM 91 CG TRP A 8 14.737 -16.953 -1.510 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.481 -17.392 -2.559 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.668 -17.913 -1.347 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.955 -18.540 -3.054 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.837 -18.874 -2.317 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.632 -17.993 -0.468 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.986 -19.924 -2.432 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.761 -19.052 -0.576 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.938 -20.010 -1.551 1.00 0.00 C ATOM 0 H TRP A 8 13.766 -14.243 0.929 1.00 0.00 H new ATOM 0 HA TRP A 8 14.714 -13.845 -1.665 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.988 -15.443 -0.702 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.707 -15.972 0.370 1.00 0.00 H new ATOM 0 HD1 TRP A 8 16.362 -16.899 -2.942 1.00 0.00 H new ATOM 0 HE1 TRP A 8 15.325 -19.070 -3.843 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.497 -17.242 0.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 13.130 -20.673 -3.197 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.931 -19.134 0.110 1.00 0.00 H new ATOM 0 HH2 TRP A 8 11.245 -20.836 -1.622 1.00 0.00 H new ATOM 110 N VAL A 9 11.820 -15.460 -1.276 1.00 0.00 N ATOM 111 CA VAL A 9 10.667 -15.980 -1.998 1.00 0.00 C ATOM 112 C VAL A 9 9.997 -14.837 -2.720 1.00 0.00 C ATOM 113 O VAL A 9 9.325 -15.039 -3.728 1.00 0.00 O ATOM 114 CB VAL A 9 9.653 -16.619 -1.102 1.00 0.00 C ATOM 115 CG1 VAL A 9 9.072 -15.542 -0.177 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.598 -17.274 -1.977 1.00 0.00 C ATOM 0 H VAL A 9 11.723 -15.447 -0.261 1.00 0.00 H new ATOM 0 HA VAL A 9 11.034 -16.744 -2.683 1.00 0.00 H new ATOM 0 HB VAL A 9 10.091 -17.391 -0.469 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.330 -15.991 0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.872 -15.105 0.420 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.600 -14.764 -0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.846 -17.748 -1.347 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.123 -16.518 -2.602 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.067 -18.027 -2.611 1.00 0.00 H new ATOM 126 N LYS A 10 10.169 -13.608 -2.216 1.00 0.00 N ATOM 127 CA LYS A 10 9.548 -12.469 -2.869 1.00 0.00 C ATOM 128 C LYS A 10 10.157 -12.359 -4.242 1.00 0.00 C ATOM 129 O LYS A 10 9.557 -11.808 -5.151 1.00 0.00 O ATOM 130 CB LYS A 10 9.774 -11.133 -2.137 1.00 0.00 C ATOM 131 CG LYS A 10 8.980 -11.038 -0.834 1.00 0.00 C ATOM 132 CD LYS A 10 9.331 -9.788 -0.022 1.00 0.00 C ATOM 133 CE LYS A 10 8.880 -8.497 -0.708 1.00 0.00 C ATOM 134 NZ LYS A 10 9.174 -7.328 0.149 1.00 0.00 N ATOM 0 H LYS A 10 10.717 -13.389 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 10 8.472 -12.641 -2.884 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.836 -11.016 -1.921 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.489 -10.310 -2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.914 -11.032 -1.062 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.172 -11.925 -0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.865 -9.855 0.961 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.409 -9.753 0.138 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.388 -8.390 -1.666 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.811 -8.543 -0.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.862 -6.459 -0.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.670 -7.425 1.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.197 -7.277 0.327 1.00 0.00 H new ATOM 148 N CYS A 11 11.383 -12.892 -4.401 1.00 0.00 N ATOM 149 CA CYS A 11 12.041 -12.842 -5.685 1.00 0.00 C ATOM 150 C CYS A 11 11.374 -13.868 -6.548 1.00 0.00 C ATOM 151 O CYS A 11 11.105 -13.630 -7.723 1.00 0.00 O ATOM 152 CB CYS A 11 13.545 -13.182 -5.610 1.00 0.00 C ATOM 153 SG CYS A 11 14.130 -13.975 -7.137 1.00 0.00 S ATOM 0 H CYS A 11 11.915 -13.350 -3.661 1.00 0.00 H new ATOM 0 HA CYS A 11 11.962 -11.827 -6.075 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.116 -12.271 -5.431 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.727 -13.844 -4.763 1.00 0.00 H new ATOM 158 N ARG A 12 11.101 -15.045 -5.963 1.00 0.00 N ATOM 159 CA ARG A 12 10.466 -16.095 -6.694 1.00 0.00 C ATOM 160 C ARG A 12 9.174 -15.558 -7.215 1.00 0.00 C ATOM 161 O ARG A 12 8.823 -15.757 -8.366 1.00 0.00 O ATOM 162 CB ARG A 12 10.134 -17.297 -5.817 1.00 0.00 C ATOM 163 CG ARG A 12 11.363 -17.957 -5.247 1.00 0.00 C ATOM 164 CD ARG A 12 11.970 -18.970 -6.199 1.00 0.00 C ATOM 165 NE ARG A 12 13.089 -19.645 -5.503 1.00 0.00 N ATOM 166 CZ ARG A 12 13.544 -20.859 -5.946 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.953 -21.459 -7.019 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.583 -21.472 -5.309 1.00 0.00 N ATOM 0 H ARG A 12 11.317 -15.270 -4.992 1.00 0.00 H new ATOM 0 HA ARG A 12 11.146 -16.421 -7.480 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.486 -16.978 -5.001 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.574 -18.026 -6.403 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.105 -17.194 -5.011 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.105 -18.452 -4.311 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.220 -19.698 -6.508 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.327 -18.476 -7.103 1.00 0.00 H new ATOM 0 HE ARG A 12 13.522 -19.205 -4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.172 -21.004 -7.492 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.292 -22.363 -7.349 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.021 -21.027 -4.503 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.922 -22.376 -5.639 1.00 0.00 H new ATOM 182 N HIS A 13 8.450 -14.857 -6.353 1.00 0.00 N ATOM 183 CA HIS A 13 7.167 -14.298 -6.742 1.00 0.00 C ATOM 184 C HIS A 13 7.411 -13.151 -7.712 1.00 0.00 C ATOM 185 O HIS A 13 6.674 -12.976 -8.677 1.00 0.00 O ATOM 186 CB HIS A 13 6.373 -13.748 -5.551 1.00 0.00 C ATOM 187 CG HIS A 13 5.182 -12.937 -5.952 1.00 0.00 C ATOM 188 ND1 HIS A 13 4.039 -13.566 -6.438 1.00 0.00 N ATOM 189 CD2 HIS A 13 5.004 -11.589 -5.922 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.203 -12.572 -6.690 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.737 -11.367 -6.396 1.00 0.00 N ATOM 0 H HIS A 13 8.727 -14.664 -5.390 1.00 0.00 H new ATOM 0 HA HIS A 13 6.586 -15.103 -7.192 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.043 -14.580 -4.929 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.032 -13.133 -4.938 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.715 -10.846 -5.592 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.207 -12.709 -7.086 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.282 -10.461 -6.506 1.00 0.00 H new ATOM 199 N ASP A 14 8.452 -12.353 -7.455 1.00 0.00 N ATOM 200 CA ASP A 14 8.742 -11.212 -8.324 1.00 0.00 C ATOM 201 C ASP A 14 8.975 -11.719 -9.735 1.00 0.00 C ATOM 202 O ASP A 14 8.360 -11.246 -10.675 1.00 0.00 O ATOM 203 CB ASP A 14 10.000 -10.432 -7.898 1.00 0.00 C ATOM 204 CG ASP A 14 10.108 -9.087 -8.603 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.180 -8.254 -8.432 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.121 -8.875 -9.320 1.00 0.00 O ATOM 0 H ASP A 14 9.094 -12.472 -6.671 1.00 0.00 H new ATOM 0 HA ASP A 14 7.887 -10.539 -8.258 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.980 -10.275 -6.820 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.886 -11.027 -8.117 1.00 0.00 H new ATOM 211 N CYS A 15 9.873 -12.700 -9.894 1.00 0.00 N ATOM 212 CA CYS A 15 10.157 -13.212 -11.228 1.00 0.00 C ATOM 213 C CYS A 15 8.967 -13.988 -11.680 1.00 0.00 C ATOM 214 O CYS A 15 8.718 -14.112 -12.865 1.00 0.00 O ATOM 215 CB CYS A 15 11.388 -14.154 -11.283 1.00 0.00 C ATOM 216 SG CYS A 15 12.939 -13.254 -10.934 1.00 0.00 S ATOM 0 H CYS A 15 10.398 -13.140 -9.138 1.00 0.00 H new ATOM 0 HA CYS A 15 10.377 -12.355 -11.865 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.263 -14.959 -10.559 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.449 -14.617 -12.268 1.00 0.00 H new ATOM 221 N PHE A 16 8.204 -14.534 -10.729 1.00 0.00 N ATOM 222 CA PHE A 16 7.042 -15.308 -11.090 1.00 0.00 C ATOM 223 C PHE A 16 6.091 -14.409 -11.817 1.00 0.00 C ATOM 224 O PHE A 16 5.589 -14.755 -12.867 1.00 0.00 O ATOM 225 CB PHE A 16 6.314 -15.874 -9.898 1.00 0.00 C ATOM 226 CG PHE A 16 5.149 -16.698 -10.260 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.306 -17.822 -11.039 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.892 -16.359 -9.820 1.00 0.00 C ATOM 229 CE1 PHE A 16 4.223 -18.593 -11.369 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.808 -17.131 -10.155 1.00 0.00 C ATOM 231 CZ PHE A 16 2.975 -18.247 -10.927 1.00 0.00 C ATOM 0 H PHE A 16 8.375 -14.450 -9.727 1.00 0.00 H new ATOM 0 HA PHE A 16 7.385 -16.144 -11.700 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.007 -16.477 -9.311 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.985 -15.054 -9.260 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.289 -18.098 -11.392 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.756 -15.480 -9.207 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.354 -19.475 -11.979 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.822 -16.857 -9.809 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.122 -18.856 -11.188 1.00 0.00 H new ATOM 241 N THR A 17 5.827 -13.227 -11.255 1.00 0.00 N ATOM 242 CA THR A 17 4.901 -12.307 -11.898 1.00 0.00 C ATOM 243 C THR A 17 5.484 -11.926 -13.232 1.00 0.00 C ATOM 244 O THR A 17 4.765 -11.785 -14.214 1.00 0.00 O ATOM 245 CB THR A 17 4.665 -11.045 -11.111 1.00 0.00 C ATOM 246 OG1 THR A 17 5.897 -10.364 -10.884 1.00 0.00 O ATOM 247 CG2 THR A 17 4.015 -11.418 -9.782 1.00 0.00 C ATOM 0 H THR A 17 6.232 -12.895 -10.379 1.00 0.00 H new ATOM 0 HA THR A 17 3.941 -12.815 -11.984 1.00 0.00 H new ATOM 0 HB THR A 17 4.009 -10.378 -11.671 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.590 -11.013 -10.641 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.837 -10.515 -9.198 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.067 -11.922 -9.969 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.676 -12.084 -9.228 1.00 0.00 H new ATOM 255 N LYS A 18 6.812 -11.748 -13.283 1.00 0.00 N ATOM 256 CA LYS A 18 7.454 -11.387 -14.538 1.00 0.00 C ATOM 257 C LYS A 18 7.276 -12.545 -15.481 1.00 0.00 C ATOM 258 O LYS A 18 7.181 -12.367 -16.694 1.00 0.00 O ATOM 259 CB LYS A 18 8.965 -11.125 -14.402 1.00 0.00 C ATOM 260 CG LYS A 18 9.276 -9.705 -13.940 1.00 0.00 C ATOM 261 CD LYS A 18 8.217 -9.155 -12.993 1.00 0.00 C ATOM 262 CE LYS A 18 8.743 -8.026 -12.120 1.00 0.00 C ATOM 263 NZ LYS A 18 9.194 -6.891 -12.957 1.00 0.00 N ATOM 0 H LYS A 18 7.442 -11.847 -12.487 1.00 0.00 H new ATOM 0 HA LYS A 18 6.995 -10.464 -14.891 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.390 -11.835 -13.693 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.449 -11.305 -15.362 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.246 -9.692 -13.442 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.355 -9.053 -14.810 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.368 -8.795 -13.573 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.850 -9.960 -12.357 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.962 -7.693 -11.436 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.570 -8.386 -11.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.422 -6.080 -12.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.040 -7.170 -13.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.437 -6.625 -13.618 1.00 0.00 H new ATOM 277 N TYR A 19 7.229 -13.761 -14.924 1.00 0.00 N ATOM 278 CA TYR A 19 7.078 -14.931 -15.739 1.00 0.00 C ATOM 279 C TYR A 19 5.658 -14.984 -16.219 1.00 0.00 C ATOM 280 O TYR A 19 5.400 -15.180 -17.397 1.00 0.00 O ATOM 281 CB TYR A 19 7.365 -16.211 -14.982 1.00 0.00 C ATOM 282 CG TYR A 19 6.673 -17.390 -15.534 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.102 -17.968 -16.706 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.588 -17.918 -14.885 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.453 -19.059 -17.217 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.938 -19.009 -15.396 1.00 0.00 C ATOM 287 CZ TYR A 19 5.371 -19.581 -16.562 1.00 0.00 C ATOM 288 OH TYR A 19 4.702 -20.707 -17.087 1.00 0.00 O ATOM 0 H TYR A 19 7.294 -13.941 -13.922 1.00 0.00 H new ATOM 0 HA TYR A 19 7.793 -14.860 -16.559 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.439 -16.394 -14.989 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.070 -16.081 -13.941 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.956 -17.559 -17.226 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.243 -17.471 -13.964 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.795 -19.508 -18.138 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.083 -19.419 -14.879 1.00 0.00 H new ATOM 0 HH TYR A 19 3.957 -20.949 -16.498 1.00 0.00 H new ATOM 298 N LYS A 20 4.709 -14.823 -15.293 1.00 0.00 N ATOM 299 CA LYS A 20 3.316 -14.861 -15.660 1.00 0.00 C ATOM 300 C LYS A 20 3.102 -13.796 -16.680 1.00 0.00 C ATOM 301 O LYS A 20 2.332 -13.963 -17.617 1.00 0.00 O ATOM 302 CB LYS A 20 2.390 -14.583 -14.490 1.00 0.00 C ATOM 303 CG LYS A 20 2.577 -15.580 -13.371 1.00 0.00 C ATOM 304 CD LYS A 20 2.132 -16.995 -13.758 1.00 0.00 C ATOM 305 CE LYS A 20 0.704 -17.302 -13.313 1.00 0.00 C ATOM 306 NZ LYS A 20 0.356 -18.705 -13.633 1.00 0.00 N ATOM 0 H LYS A 20 4.889 -14.668 -14.301 1.00 0.00 H new ATOM 0 HA LYS A 20 3.086 -15.861 -16.029 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.574 -13.577 -14.113 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.355 -14.611 -14.832 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.627 -15.601 -13.080 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.011 -15.252 -12.499 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.205 -17.112 -14.839 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.812 -17.721 -13.312 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.605 -17.131 -12.241 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.008 -16.625 -13.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.618 -18.900 -13.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.431 -18.856 -14.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.010 -19.346 -13.140 1.00 0.00 H new ATOM 320 N SER A 21 3.788 -12.668 -16.504 1.00 0.00 N ATOM 321 CA SER A 21 3.653 -11.572 -17.451 1.00 0.00 C ATOM 322 C SER A 21 4.167 -12.070 -18.785 1.00 0.00 C ATOM 323 O SER A 21 3.634 -11.727 -19.836 1.00 0.00 O ATOM 324 CB SER A 21 4.468 -10.320 -17.062 1.00 0.00 C ATOM 325 OG SER A 21 4.263 -9.283 -18.017 1.00 0.00 O ATOM 0 H SER A 21 4.429 -12.494 -15.730 1.00 0.00 H new ATOM 0 HA SER A 21 2.604 -11.276 -17.475 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.170 -9.976 -16.072 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.528 -10.570 -17.007 1.00 0.00 H new ATOM 0 HG SER A 21 4.783 -8.494 -17.759 1.00 0.00 H new ATOM 331 N CYS A 22 5.234 -12.893 -18.746 1.00 0.00 N ATOM 332 CA CYS A 22 5.806 -13.425 -19.972 1.00 0.00 C ATOM 333 C CYS A 22 4.791 -14.366 -20.581 1.00 0.00 C ATOM 334 O CYS A 22 4.642 -14.434 -21.789 1.00 0.00 O ATOM 335 CB CYS A 22 7.102 -14.221 -19.730 1.00 0.00 C ATOM 336 SG CYS A 22 8.013 -14.519 -21.280 1.00 0.00 S ATOM 0 H CYS A 22 5.701 -13.192 -17.890 1.00 0.00 H new ATOM 0 HA CYS A 22 6.049 -12.584 -20.622 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.739 -13.676 -19.033 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.860 -15.175 -19.261 1.00 0.00 H new ATOM 341 N GLN A 23 4.082 -15.112 -19.729 1.00 0.00 N ATOM 342 CA GLN A 23 3.091 -16.052 -20.224 1.00 0.00 C ATOM 343 C GLN A 23 1.937 -15.252 -20.790 1.00 0.00 C ATOM 344 O GLN A 23 1.147 -15.761 -21.583 1.00 0.00 O ATOM 345 CB GLN A 23 2.532 -16.982 -19.125 1.00 0.00 C ATOM 346 CG GLN A 23 3.560 -18.011 -18.645 1.00 0.00 C ATOM 347 CD GLN A 23 3.815 -18.995 -19.774 1.00 0.00 C ATOM 348 OE1 GLN A 23 4.859 -18.965 -20.417 1.00 0.00 O ATOM 349 NE2 GLN A 23 2.833 -19.899 -20.022 1.00 0.00 N ATOM 0 H GLN A 23 4.177 -15.081 -18.714 1.00 0.00 H new ATOM 0 HA GLN A 23 3.577 -16.682 -20.969 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.203 -16.380 -18.278 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.654 -17.502 -19.507 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.487 -17.515 -18.357 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.190 -18.533 -17.763 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.979 -19.891 -19.464 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.949 -20.587 -20.766 1.00 0.00 H new ATOM 358 N MET A 24 1.823 -13.970 -20.381 1.00 0.00 N ATOM 359 CA MET A 24 0.748 -13.149 -20.867 1.00 0.00 C ATOM 360 C MET A 24 1.221 -12.461 -22.105 1.00 0.00 C ATOM 361 O MET A 24 0.467 -11.736 -22.753 1.00 0.00 O ATOM 362 CB MET A 24 0.326 -12.094 -19.885 1.00 0.00 C ATOM 363 CG MET A 24 -0.485 -12.669 -18.744 1.00 0.00 C ATOM 364 SD MET A 24 -1.520 -11.433 -17.930 1.00 0.00 S ATOM 365 CE MET A 24 -0.277 -10.124 -18.033 1.00 0.00 C ATOM 0 H MET A 24 2.458 -13.510 -19.729 1.00 0.00 H new ATOM 0 HA MET A 24 -0.110 -13.797 -21.045 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.210 -11.597 -19.486 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.262 -11.334 -20.400 1.00 0.00 H new ATOM 0 HG2 MET A 24 -1.116 -13.473 -19.122 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.190 -13.111 -18.011 1.00 0.00 H new ATOM 0 HE1 MET A 24 -0.533 -9.324 -17.338 1.00 0.00 H new ATOM 0 HE2 MET A 24 0.701 -10.530 -17.775 1.00 0.00 H new ATOM 0 HE3 MET A 24 -0.249 -9.728 -19.048 1.00 0.00 H new ATOM 375 N SER A 25 2.484 -12.673 -22.457 1.00 0.00 N ATOM 376 CA SER A 25 3.020 -12.036 -23.645 1.00 0.00 C ATOM 377 C SER A 25 2.444 -12.744 -24.834 1.00 0.00 C ATOM 378 O SER A 25 1.872 -13.827 -24.720 1.00 0.00 O ATOM 379 CB SER A 25 4.561 -12.104 -23.756 1.00 0.00 C ATOM 380 OG SER A 25 4.978 -13.435 -24.045 1.00 0.00 O ATOM 0 H SER A 25 3.139 -13.267 -21.948 1.00 0.00 H new ATOM 0 HA SER A 25 2.752 -10.981 -23.594 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.906 -11.429 -24.540 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.015 -11.768 -22.824 1.00 0.00 H new ATOM 0 HG SER A 25 5.199 -13.897 -23.210 1.00 0.00 H new ATOM 386 N ASP A 26 2.599 -12.128 -26.016 1.00 0.00 N ATOM 387 CA ASP A 26 2.083 -12.719 -27.221 1.00 0.00 C ATOM 388 C ASP A 26 3.135 -13.656 -27.740 1.00 0.00 C ATOM 389 O ASP A 26 2.966 -14.279 -28.787 1.00 0.00 O ATOM 390 CB ASP A 26 1.795 -11.694 -28.313 1.00 0.00 C ATOM 391 CG ASP A 26 0.582 -10.833 -27.985 1.00 0.00 C ATOM 392 OD1 ASP A 26 -0.188 -11.220 -27.068 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.414 -9.776 -28.647 1.00 0.00 O ATOM 0 H ASP A 26 3.073 -11.234 -26.144 1.00 0.00 H new ATOM 0 HA ASP A 26 1.143 -13.215 -26.979 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.667 -11.054 -28.448 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.628 -12.210 -29.259 1.00 0.00 H new ATOM 398 N SER A 27 4.254 -13.770 -27.006 1.00 0.00 N ATOM 399 CA SER A 27 5.319 -14.646 -27.438 1.00 0.00 C ATOM 400 C SER A 27 5.016 -16.004 -26.890 1.00 0.00 C ATOM 401 O SER A 27 5.674 -16.985 -27.226 1.00 0.00 O ATOM 402 CB SER A 27 6.707 -14.224 -26.924 1.00 0.00 C ATOM 403 OG SER A 27 7.053 -12.946 -27.442 1.00 0.00 O ATOM 0 H SER A 27 4.429 -13.273 -26.133 1.00 0.00 H new ATOM 0 HA SER A 27 5.360 -14.616 -28.527 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.706 -14.195 -25.834 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.453 -14.960 -27.223 1.00 0.00 H new ATOM 0 HG SER A 27 7.937 -12.686 -27.108 1.00 0.00 H new ATOM 409 N CYS A 28 3.993 -16.080 -26.025 1.00 0.00 N ATOM 410 CA CYS A 28 3.625 -17.344 -25.443 1.00 0.00 C ATOM 411 C CYS A 28 2.654 -17.993 -26.393 1.00 0.00 C ATOM 412 O CYS A 28 1.484 -18.186 -26.072 1.00 0.00 O ATOM 413 CB CYS A 28 2.936 -17.192 -24.069 1.00 0.00 C ATOM 414 SG CYS A 28 2.797 -18.793 -23.180 1.00 0.00 S ATOM 0 H CYS A 28 3.425 -15.286 -25.728 1.00 0.00 H new ATOM 0 HA CYS A 28 4.528 -17.934 -25.285 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.500 -16.487 -23.458 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.941 -16.768 -24.208 1.00 0.00 H new ATOM 419 N HIS A 29 3.145 -18.341 -27.600 1.00 0.00 N ATOM 420 CA HIS A 29 2.292 -18.972 -28.580 1.00 0.00 C ATOM 421 C HIS A 29 2.815 -20.359 -28.787 1.00 0.00 C ATOM 422 O HIS A 29 2.061 -21.284 -29.081 1.00 0.00 O ATOM 423 CB HIS A 29 2.294 -18.255 -29.938 1.00 0.00 C ATOM 424 CG HIS A 29 3.663 -18.096 -30.533 1.00 0.00 C ATOM 425 ND1 HIS A 29 4.146 -19.038 -31.437 1.00 0.00 N ATOM 426 CD2 HIS A 29 4.589 -17.120 -30.330 1.00 0.00 C ATOM 427 CE1 HIS A 29 5.353 -18.597 -31.752 1.00 0.00 C ATOM 428 NE2 HIS A 29 5.663 -17.451 -31.114 1.00 0.00 N ATOM 0 H HIS A 29 4.109 -18.192 -27.898 1.00 0.00 H new ATOM 0 HA HIS A 29 1.269 -18.947 -28.206 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.667 -18.812 -30.634 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.842 -17.270 -29.820 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.677 -19.877 -31.779 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.496 -16.260 -29.683 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.015 -19.099 -32.442 1.00 0.00 H new ATOM 436 N ASP A 30 4.140 -20.527 -28.633 1.00 0.00 N ATOM 437 CA ASP A 30 4.731 -21.823 -28.809 1.00 0.00 C ATOM 438 C ASP A 30 5.029 -22.347 -27.446 1.00 0.00 C ATOM 439 O ASP A 30 5.301 -21.592 -26.525 1.00 0.00 O ATOM 440 CB ASP A 30 6.048 -21.800 -29.614 1.00 0.00 C ATOM 441 CG ASP A 30 5.799 -21.738 -31.116 1.00 0.00 C ATOM 442 OD1 ASP A 30 4.632 -21.957 -31.532 1.00 0.00 O ATOM 443 OD2 ASP A 30 6.776 -21.473 -31.865 1.00 0.00 O ATOM 0 H ASP A 30 4.795 -19.783 -28.391 1.00 0.00 H new ATOM 0 HA ASP A 30 4.031 -22.441 -29.372 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.644 -20.939 -29.310 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.631 -22.690 -29.380 1.00 0.00 H new ATOM 448 N GLU A 31 4.984 -23.671 -27.301 1.00 0.00 N ATOM 449 CA GLU A 31 5.250 -24.274 -26.012 1.00 0.00 C ATOM 450 C GLU A 31 6.689 -23.986 -25.655 1.00 0.00 C ATOM 451 O GLU A 31 7.007 -23.719 -24.511 1.00 0.00 O ATOM 452 CB GLU A 31 5.058 -25.802 -26.004 1.00 0.00 C ATOM 453 CG GLU A 31 3.581 -26.211 -26.140 1.00 0.00 C ATOM 454 CD GLU A 31 3.509 -27.731 -26.218 1.00 0.00 C ATOM 455 OE1 GLU A 31 4.586 -28.370 -26.354 1.00 0.00 O ATOM 456 OE2 GLU A 31 2.375 -28.271 -26.141 1.00 0.00 O ATOM 0 H GLU A 31 4.769 -24.329 -28.050 1.00 0.00 H new ATOM 0 HA GLU A 31 4.542 -23.851 -25.299 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.630 -26.241 -26.821 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.461 -26.211 -25.077 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.007 -25.847 -25.288 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.144 -25.764 -27.033 1.00 0.00 H new ATOM 463 N GLN A 32 7.587 -24.047 -26.659 1.00 0.00 N ATOM 464 CA GLN A 32 8.991 -23.793 -26.402 1.00 0.00 C ATOM 465 C GLN A 32 9.147 -22.340 -26.033 1.00 0.00 C ATOM 466 O GLN A 32 9.859 -22.003 -25.098 1.00 0.00 O ATOM 467 CB GLN A 32 9.868 -24.058 -27.615 1.00 0.00 C ATOM 468 CG GLN A 32 11.357 -23.902 -27.307 1.00 0.00 C ATOM 469 CD GLN A 32 12.146 -24.272 -28.555 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.579 -24.685 -29.561 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.492 -24.121 -28.487 1.00 0.00 N ATOM 0 H GLN A 32 7.358 -24.266 -27.629 1.00 0.00 H new ATOM 0 HA GLN A 32 9.306 -24.465 -25.603 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.680 -25.067 -27.982 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.592 -23.372 -28.416 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.577 -22.877 -27.009 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.642 -24.545 -26.474 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.924 -23.774 -27.630 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.073 -24.354 -29.292 1.00 0.00 H new ATOM 480 N SER A 33 8.478 -21.450 -26.783 1.00 0.00 N ATOM 481 CA SER A 33 8.587 -20.020 -26.499 1.00 0.00 C ATOM 482 C SER A 33 8.036 -19.782 -25.113 1.00 0.00 C ATOM 483 O SER A 33 8.604 -19.025 -24.332 1.00 0.00 O ATOM 484 CB SER A 33 7.794 -19.140 -27.479 1.00 0.00 C ATOM 485 OG SER A 33 8.341 -19.252 -28.787 1.00 0.00 O ATOM 0 H SER A 33 7.873 -21.690 -27.568 1.00 0.00 H new ATOM 0 HA SER A 33 9.638 -19.747 -26.594 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.747 -19.443 -27.487 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.823 -18.101 -27.152 1.00 0.00 H new ATOM 0 HG SER A 33 7.829 -18.690 -29.405 1.00 0.00 H new ATOM 491 N CYS A 34 6.907 -20.431 -24.793 1.00 0.00 N ATOM 492 CA CYS A 34 6.312 -20.257 -23.480 1.00 0.00 C ATOM 493 C CYS A 34 7.256 -20.875 -22.468 1.00 0.00 C ATOM 494 O CYS A 34 7.409 -20.376 -21.360 1.00 0.00 O ATOM 495 CB CYS A 34 4.940 -20.943 -23.337 1.00 0.00 C ATOM 496 SG CYS A 34 3.690 -20.141 -24.391 1.00 0.00 S ATOM 0 H CYS A 34 6.405 -21.064 -25.415 1.00 0.00 H new ATOM 0 HA CYS A 34 6.156 -19.190 -23.322 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.027 -21.995 -23.608 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.619 -20.907 -22.296 1.00 0.00 H new ATOM 501 N HIS A 35 7.903 -21.995 -22.851 1.00 0.00 N ATOM 502 CA HIS A 35 8.828 -22.661 -21.945 1.00 0.00 C ATOM 503 C HIS A 35 9.964 -21.713 -21.667 1.00 0.00 C ATOM 504 O HIS A 35 10.488 -21.670 -20.567 1.00 0.00 O ATOM 505 CB HIS A 35 9.422 -23.947 -22.525 1.00 0.00 C ATOM 506 CG HIS A 35 10.459 -24.573 -21.647 1.00 0.00 C ATOM 507 ND1 HIS A 35 10.104 -25.105 -20.411 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.792 -24.729 -21.863 1.00 0.00 C ATOM 509 CE1 HIS A 35 11.240 -25.567 -19.917 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.281 -25.367 -20.752 1.00 0.00 N ATOM 0 H HIS A 35 7.798 -22.440 -23.763 1.00 0.00 H new ATOM 0 HA HIS A 35 8.271 -22.932 -21.048 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.619 -24.665 -22.695 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.864 -23.728 -23.497 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.351 -24.415 -22.732 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.325 -26.050 -18.955 1.00 0.00 H new ATOM 0 HE2 HIS A 35 13.250 -25.639 -20.588 1.00 0.00 H new ATOM 518 N GLN A 36 10.365 -20.935 -22.687 1.00 0.00 N ATOM 519 CA GLN A 36 11.464 -19.997 -22.512 1.00 0.00 C ATOM 520 C GLN A 36 11.087 -19.042 -21.421 1.00 0.00 C ATOM 521 O GLN A 36 11.921 -18.622 -20.648 1.00 0.00 O ATOM 522 CB GLN A 36 11.755 -19.176 -23.761 1.00 0.00 C ATOM 523 CG GLN A 36 12.390 -20.005 -24.867 1.00 0.00 C ATOM 524 CD GLN A 36 13.875 -20.115 -24.584 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.650 -19.226 -24.919 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.286 -21.233 -23.948 1.00 0.00 N ATOM 0 H GLN A 36 9.949 -20.942 -23.618 1.00 0.00 H new ATOM 0 HA GLN A 36 12.356 -20.579 -22.280 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.827 -18.737 -24.128 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.419 -18.351 -23.503 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.937 -20.995 -24.908 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.222 -19.537 -25.837 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.608 -21.949 -23.686 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.274 -21.361 -23.729 1.00 0.00 H new ATOM 535 N CYS A 37 9.805 -18.684 -21.355 1.00 0.00 N ATOM 536 CA CYS A 37 9.356 -17.752 -20.324 1.00 0.00 C ATOM 537 C CYS A 37 9.606 -18.394 -18.996 1.00 0.00 C ATOM 538 O CYS A 37 10.032 -17.743 -18.045 1.00 0.00 O ATOM 539 CB CYS A 37 7.860 -17.437 -20.405 1.00 0.00 C ATOM 540 SG CYS A 37 7.468 -16.390 -21.844 1.00 0.00 S ATOM 0 H CYS A 37 9.076 -19.016 -21.986 1.00 0.00 H new ATOM 0 HA CYS A 37 9.901 -16.818 -20.464 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.295 -18.367 -20.467 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.544 -16.933 -19.492 1.00 0.00 H new ATOM 545 N HIS A 38 9.347 -19.689 -18.917 1.00 0.00 N ATOM 546 CA HIS A 38 9.535 -20.405 -17.675 1.00 0.00 C ATOM 547 C HIS A 38 11.007 -20.528 -17.437 1.00 0.00 C ATOM 548 O HIS A 38 11.478 -20.424 -16.313 1.00 0.00 O ATOM 549 CB HIS A 38 8.944 -21.803 -17.704 1.00 0.00 C ATOM 550 CG HIS A 38 9.016 -22.489 -16.398 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.905 -22.513 -15.559 1.00 0.00 N ATOM 552 CD2 HIS A 38 10.056 -23.134 -15.824 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.313 -23.176 -14.499 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.600 -23.572 -14.608 1.00 0.00 N ATOM 0 H HIS A 38 9.009 -20.258 -19.693 1.00 0.00 H new ATOM 0 HA HIS A 38 9.026 -19.849 -16.888 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.902 -21.744 -18.020 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.470 -22.398 -18.450 1.00 0.00 H new ATOM 0 HD2 HIS A 38 11.043 -23.275 -16.238 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.691 -23.380 -13.640 1.00 0.00 H new ATOM 0 HE2 HIS A 38 10.132 -24.098 -13.915 1.00 0.00 H new ATOM 562 N VAL A 39 11.750 -20.763 -18.499 1.00 0.00 N ATOM 563 CA VAL A 39 13.179 -20.899 -18.377 1.00 0.00 C ATOM 564 C VAL A 39 13.726 -19.570 -17.935 1.00 0.00 C ATOM 565 O VAL A 39 14.664 -19.504 -17.141 1.00 0.00 O ATOM 566 CB VAL A 39 13.832 -21.273 -19.661 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.341 -21.139 -19.492 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.400 -22.690 -20.010 1.00 0.00 C ATOM 0 H VAL A 39 11.388 -20.862 -19.447 1.00 0.00 H new ATOM 0 HA VAL A 39 13.386 -21.695 -17.662 1.00 0.00 H new ATOM 0 HB VAL A 39 13.537 -20.620 -20.482 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.837 -21.409 -20.424 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.588 -20.109 -19.235 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.678 -21.803 -18.696 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.865 -22.991 -20.949 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.710 -23.371 -19.217 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.316 -22.724 -20.114 1.00 0.00 H new ATOM 578 N LYS A 40 13.145 -18.477 -18.452 1.00 0.00 N ATOM 579 CA LYS A 40 13.612 -17.159 -18.077 1.00 0.00 C ATOM 580 C LYS A 40 13.336 -17.010 -16.624 1.00 0.00 C ATOM 581 O LYS A 40 14.107 -16.422 -15.895 1.00 0.00 O ATOM 582 CB LYS A 40 12.900 -16.019 -18.822 1.00 0.00 C ATOM 583 CG LYS A 40 13.361 -15.892 -20.272 1.00 0.00 C ATOM 584 CD LYS A 40 12.210 -15.571 -21.223 1.00 0.00 C ATOM 585 CE LYS A 40 12.562 -14.470 -22.217 1.00 0.00 C ATOM 586 NZ LYS A 40 11.414 -14.194 -23.111 1.00 0.00 N ATOM 0 H LYS A 40 12.370 -18.489 -19.115 1.00 0.00 H new ATOM 0 HA LYS A 40 14.669 -17.085 -18.331 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.824 -16.191 -18.800 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.083 -15.079 -18.302 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.116 -15.109 -20.343 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.836 -16.823 -20.582 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.932 -16.473 -21.768 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.338 -15.267 -20.643 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.840 -13.563 -21.681 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.428 -14.768 -22.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.670 -13.442 -23.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.167 -15.057 -23.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.598 -13.889 -22.544 1.00 0.00 H new ATOM 600 N HIS A 41 12.193 -17.549 -16.186 1.00 0.00 N ATOM 601 CA HIS A 41 11.832 -17.475 -14.796 1.00 0.00 C ATOM 602 C HIS A 41 12.851 -18.253 -14.025 1.00 0.00 C ATOM 603 O HIS A 41 13.295 -17.836 -12.972 1.00 0.00 O ATOM 604 CB HIS A 41 10.476 -18.090 -14.508 1.00 0.00 C ATOM 605 CG HIS A 41 10.142 -18.147 -13.047 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.634 -17.183 -12.236 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.359 -19.317 -12.327 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.530 -17.752 -10.995 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 9.974 -19.019 -11.100 1.00 0.00 N flip ATOM 0 H HIS A 41 11.519 -18.033 -16.779 1.00 0.00 H new ATOM 0 HA HIS A 41 11.791 -16.423 -14.515 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.708 -17.515 -15.026 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.449 -19.100 -14.918 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.753 -20.255 -12.689 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.161 -17.274 -10.100 1.00 0.00 H new ATOM 0 HE2 HIS A 41 10.009 -19.675 -10.319 1.00 0.00 H new ATOM 617 N THR A 42 13.231 -19.419 -14.557 1.00 0.00 N ATOM 618 CA THR A 42 14.193 -20.253 -13.892 1.00 0.00 C ATOM 619 C THR A 42 15.490 -19.468 -13.752 1.00 0.00 C ATOM 620 O THR A 42 16.092 -19.442 -12.690 1.00 0.00 O ATOM 621 CB THR A 42 14.486 -21.525 -14.656 1.00 0.00 C ATOM 622 OG1 THR A 42 13.327 -22.353 -14.683 1.00 0.00 O ATOM 623 CG2 THR A 42 15.634 -22.249 -13.983 1.00 0.00 C ATOM 0 H THR A 42 12.881 -19.790 -15.440 1.00 0.00 H new ATOM 0 HA THR A 42 13.778 -20.535 -12.924 1.00 0.00 H new ATOM 0 HB THR A 42 14.761 -21.284 -15.683 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.615 -21.903 -15.184 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.853 -23.168 -14.527 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.517 -21.609 -13.981 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.359 -22.491 -12.956 1.00 0.00 H new ATOM 631 N ASP A 43 15.929 -18.814 -14.840 1.00 0.00 N ATOM 632 CA ASP A 43 17.177 -18.047 -14.789 1.00 0.00 C ATOM 633 C ASP A 43 16.945 -16.810 -13.935 1.00 0.00 C ATOM 634 O ASP A 43 17.842 -16.348 -13.234 1.00 0.00 O ATOM 635 CB ASP A 43 17.653 -17.575 -16.172 1.00 0.00 C ATOM 636 CG ASP A 43 18.158 -18.729 -17.025 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.413 -19.823 -16.453 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.297 -18.533 -18.261 1.00 0.00 O ATOM 0 H ASP A 43 15.451 -18.802 -15.741 1.00 0.00 H new ATOM 0 HA ASP A 43 17.942 -18.705 -14.378 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.832 -17.076 -16.687 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.448 -16.839 -16.050 1.00 0.00 H new ATOM 643 N CYS A 44 15.728 -16.265 -13.993 1.00 0.00 N ATOM 644 CA CYS A 44 15.412 -15.063 -13.223 1.00 0.00 C ATOM 645 C CYS A 44 15.453 -15.437 -11.791 1.00 0.00 C ATOM 646 O CYS A 44 15.903 -14.677 -10.948 1.00 0.00 O ATOM 647 CB CYS A 44 13.996 -14.503 -13.523 1.00 0.00 C ATOM 648 SG CYS A 44 13.738 -12.862 -12.763 1.00 0.00 S ATOM 0 H CYS A 44 14.959 -16.630 -14.555 1.00 0.00 H new ATOM 0 HA CYS A 44 16.134 -14.292 -13.490 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.855 -14.430 -14.601 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.244 -15.198 -13.150 1.00 0.00 H new ATOM 653 N VAL A 45 14.980 -16.628 -11.496 1.00 0.00 N ATOM 654 CA VAL A 45 14.949 -17.086 -10.150 1.00 0.00 C ATOM 655 C VAL A 45 16.340 -17.480 -9.757 1.00 0.00 C ATOM 656 O VAL A 45 16.769 -17.227 -8.664 1.00 0.00 O ATOM 657 CB VAL A 45 14.061 -18.284 -9.979 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.644 -19.175 -8.870 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.645 -17.790 -9.669 1.00 0.00 C ATOM 0 H VAL A 45 14.614 -17.288 -12.182 1.00 0.00 H new ATOM 0 HA VAL A 45 14.558 -16.280 -9.528 1.00 0.00 H new ATOM 0 HB VAL A 45 14.009 -18.889 -10.884 1.00 0.00 H new ATOM 0 HG11 VAL A 45 14.008 -20.050 -8.735 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.648 -19.495 -9.150 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.690 -18.612 -7.938 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.981 -18.645 -9.541 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.658 -17.200 -8.753 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.286 -17.173 -10.493 1.00 0.00 H new ATOM 669 N ASN A 46 17.050 -18.097 -10.661 1.00 0.00 N ATOM 670 CA ASN A 46 18.391 -18.542 -10.363 1.00 0.00 C ATOM 671 C ASN A 46 19.261 -17.344 -10.055 1.00 0.00 C ATOM 672 O ASN A 46 20.194 -17.438 -9.263 1.00 0.00 O ATOM 673 CB ASN A 46 19.021 -19.271 -11.521 1.00 0.00 C ATOM 674 CG ASN A 46 18.597 -20.724 -11.582 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.443 -21.383 -10.559 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.399 -21.239 -12.812 1.00 0.00 N ATOM 0 H ASN A 46 16.728 -18.304 -11.606 1.00 0.00 H new ATOM 0 HA ASN A 46 18.320 -19.221 -9.513 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.747 -18.775 -12.452 1.00 0.00 H new ATOM 0 HB3 ASN A 46 20.106 -19.214 -11.437 1.00 0.00 H new ATOM 0 HD21 ASN A 46 18.110 -22.212 -12.917 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.538 -20.656 -13.637 1.00 0.00 H new ATOM 683 N THR A 47 18.979 -16.211 -10.678 1.00 0.00 N ATOM 684 CA THR A 47 19.804 -15.037 -10.445 1.00 0.00 C ATOM 685 C THR A 47 19.182 -14.211 -9.343 1.00 0.00 C ATOM 686 O THR A 47 19.872 -13.755 -8.433 1.00 0.00 O ATOM 687 CB THR A 47 19.928 -14.154 -11.662 1.00 0.00 C ATOM 688 OG1 THR A 47 20.498 -14.892 -12.743 1.00 0.00 O ATOM 689 CG2 THR A 47 20.817 -12.955 -11.313 1.00 0.00 C ATOM 0 H THR A 47 18.207 -16.080 -11.332 1.00 0.00 H new ATOM 0 HA THR A 47 20.799 -15.397 -10.181 1.00 0.00 H new ATOM 0 HB THR A 47 18.942 -13.802 -11.967 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.822 -15.491 -13.123 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.915 -12.308 -12.185 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.366 -12.394 -10.494 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.803 -13.309 -11.011 1.00 0.00 H new ATOM 697 N GLY A 48 17.867 -14.008 -9.409 1.00 0.00 N ATOM 698 CA GLY A 48 17.203 -13.189 -8.413 1.00 0.00 C ATOM 699 C GLY A 48 17.168 -13.930 -7.087 1.00 0.00 C ATOM 700 O GLY A 48 17.368 -13.329 -6.032 1.00 0.00 O ATOM 0 H GLY A 48 17.256 -14.393 -10.129 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.728 -12.241 -8.298 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.189 -12.954 -8.737 1.00 0.00 H new ATOM 704 N CYS A 49 16.911 -15.254 -7.117 1.00 0.00 N ATOM 705 CA CYS A 49 16.822 -15.995 -5.867 1.00 0.00 C ATOM 706 C CYS A 49 17.293 -17.413 -6.117 1.00 0.00 C ATOM 707 O CYS A 49 16.513 -18.363 -6.085 1.00 0.00 O ATOM 708 CB CYS A 49 15.382 -16.062 -5.327 1.00 0.00 C ATOM 709 SG CYS A 49 14.168 -15.944 -6.677 1.00 0.00 S ATOM 0 H CYS A 49 16.768 -15.804 -7.964 1.00 0.00 H new ATOM 0 HA CYS A 49 17.439 -15.480 -5.130 1.00 0.00 H new ATOM 0 HB2 CYS A 49 15.237 -16.996 -4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 49 15.219 -15.252 -4.616 1.00 0.00 H new ATOM 714 N PRO A 50 18.586 -17.546 -6.365 1.00 0.00 N ATOM 715 CA PRO A 50 19.213 -18.835 -6.619 1.00 0.00 C ATOM 716 C PRO A 50 18.571 -19.958 -5.842 1.00 0.00 C ATOM 717 O PRO A 50 18.109 -20.936 -6.490 1.00 0.00 O ATOM 718 CB PRO A 50 20.671 -18.634 -6.161 1.00 0.00 C ATOM 719 CG PRO A 50 20.861 -17.105 -6.035 1.00 0.00 C ATOM 720 CD PRO A 50 19.535 -16.462 -6.441 1.00 0.00 C ATOM 721 OXT PRO A 50 18.532 -19.862 -4.584 1.00 0.00 O ATOM 0 HA PRO A 50 19.118 -19.123 -7.666 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.855 -19.131 -5.209 1.00 0.00 H new ATOM 0 HB3 PRO A 50 21.370 -19.058 -6.882 1.00 0.00 H new ATOM 0 HG2 PRO A 50 21.127 -16.831 -5.014 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.671 -16.761 -6.679 1.00 0.00 H new ATOM 0 HD2 PRO A 50 19.265 -15.647 -5.770 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.585 -16.044 -7.447 1.00 0.00 H new TER 729 PRO A 50