USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=31 USER MOD reduce.3.24.130724 removed 574 hydrogens (19 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 NoAdj-H: B 4 M3L H2 : B 4 M3L N : B 3 THR C :(H bumps) USER MOD NoAdj-H: B 4 M3L H : B 4 M3L N : B 3 THR C :(H bumps) USER MOD Set 1.1: A 31 ASN :FLIP amide:sc= -2.83 F(o=-20!,f=-6.7) USER MOD Set 1.2: A 33 TYR OH : rot 70:sc= -3.91! USER MOD Set 2.1: A 26 CYS SG : rot -157:sc= -41.9! USER MOD Set 2.2: A 29 CYS SG : rot -121:sc= -60! USER MOD Set 2.3: A 56 CYS SG : rot 125:sc= -63! USER MOD Set 3.1: A 11 CYS SG : rot 148:sc= -43.6! USER MOD Set 3.2: A 13 CYS SG : rot -147:sc= -41.6! USER MOD Set 3.3: A 15 THR OG1 : rot 109:sc= -1.7! USER MOD Set 3.4: A 21 LYS NZ :NH3+ -138:sc= -0.118 (180deg=-0.71) USER MOD Set 3.5: A 23 TYR OH : rot 180:sc= -0.251 USER MOD Set 3.6: A 34 HIS : no HE2:sc= -26! C(o=-1.7e+02!,f=-2.4e+02!) USER MOD Set 3.7: A 37 CYS SG : rot 116:sc= -57! USER MOD Single : A 1 GLY N :NH3+ -123:sc= -0.802 (180deg=-2.53!) USER MOD Single : A 5 SER OG : rot 72:sc= 0.845 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= -1.09 (180deg=-1.8) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= -0.0993 (180deg=-0.728) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.314 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -9.69! C(o=-12!,f=-9.7!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -26:sc= -0.281 USER MOD Single : A 55 GLN : amide:sc= -0.364 X(o=-0.36,f=-0.44) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -48:sc= 0.0666 USER MOD Single : B 1 ALA N :NH3+ -178:sc= -0.225! (180deg=-0.395!) USER MOD Single : B 3 THR OG1 : rot 140:sc= -2.68! USER MOD Single : B 5 GLN : amide:sc= -2.58! C(o=-2.6!,f=-3.6!) USER MOD Single : B 6 THR OG1 : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 SER OG : rot 180:sc= 0 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ -120:sc= -1.61 (180deg=-3.11!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.817 15.697 -9.524 1.00 0.00 N ATOM 2 CA GLY A 1 -6.754 15.270 -10.950 1.00 0.00 C ATOM 3 C GLY A 1 -6.778 16.499 -11.853 1.00 0.00 C ATOM 4 O GLY A 1 -5.767 16.862 -12.454 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.994 15.321 -9.012 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.812 16.736 -9.472 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.690 15.333 -9.091 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.846 14.693 -11.128 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.596 14.619 -11.183 1.00 0.00 H new ATOM 9 N PRO A 2 -7.911 17.139 -11.953 1.00 0.00 N ATOM 10 CA PRO A 2 -8.079 18.358 -12.799 1.00 0.00 C ATOM 11 C PRO A 2 -7.147 19.487 -12.364 1.00 0.00 C ATOM 12 O PRO A 2 -6.869 20.406 -13.136 1.00 0.00 O ATOM 13 CB PRO A 2 -9.554 18.748 -12.608 1.00 0.00 C ATOM 14 CG PRO A 2 -10.006 18.038 -11.372 1.00 0.00 C ATOM 15 CD PRO A 2 -9.157 16.773 -11.268 1.00 0.00 C ATOM 0 HA PRO A 2 -7.826 18.169 -13.842 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.662 19.827 -12.501 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.152 18.452 -13.470 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.874 18.668 -10.492 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.066 17.791 -11.431 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.977 16.495 -10.230 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.643 15.923 -11.746 1.00 0.00 H new ATOM 23 N LEU A 3 -6.669 19.412 -11.126 1.00 0.00 N ATOM 24 CA LEU A 3 -5.769 20.435 -10.603 1.00 0.00 C ATOM 25 C LEU A 3 -4.552 20.583 -11.510 1.00 0.00 C ATOM 26 O LEU A 3 -4.071 21.692 -11.744 1.00 0.00 O ATOM 27 CB LEU A 3 -5.319 20.053 -9.189 1.00 0.00 C ATOM 28 CG LEU A 3 -4.497 21.195 -8.571 1.00 0.00 C ATOM 29 CD1 LEU A 3 -5.425 22.337 -8.143 1.00 0.00 C ATOM 30 CD2 LEU A 3 -3.744 20.668 -7.347 1.00 0.00 C ATOM 0 H LEU A 3 -6.887 18.661 -10.471 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.299 21.387 -10.569 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.189 19.842 -8.567 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.722 19.141 -9.222 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.789 21.569 -9.310 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.834 23.142 -7.706 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.964 22.713 -9.013 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.138 21.969 -7.405 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.159 21.474 -6.905 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.458 20.293 -6.614 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.078 19.860 -7.650 1.00 0.00 H new ATOM 42 N GLY A 4 -4.061 19.459 -12.022 1.00 50.00 N ATOM 43 CA GLY A 4 -2.902 19.477 -12.906 1.00 50.00 C ATOM 44 C GLY A 4 -2.388 18.064 -13.157 1.00 50.00 C ATOM 45 O GLY A 4 -2.940 17.093 -12.642 1.00 50.00 O ATOM 0 H GLY A 4 -4.444 18.531 -11.842 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -3.169 19.945 -13.854 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -2.111 20.083 -12.463 1.00 50.00 H new ATOM 49 N SER A 5 -1.326 17.958 -13.951 1.00 50.00 N ATOM 50 CA SER A 5 -0.744 16.658 -14.263 1.00 50.00 C ATOM 51 C SER A 5 0.377 16.807 -15.288 1.00 50.00 C ATOM 52 O SER A 5 0.134 16.781 -16.495 1.00 50.00 O ATOM 53 CB SER A 5 -1.824 15.720 -14.810 1.00 50.00 C ATOM 54 OG SER A 5 -2.471 15.064 -13.725 1.00 50.00 O ATOM 0 H SER A 5 -0.855 18.751 -14.387 1.00 50.00 H new ATOM 0 HA SER A 5 -0.329 16.235 -13.348 1.00 50.00 H new ATOM 0 HB2 SER A 5 -2.551 16.285 -15.394 1.00 50.00 H new ATOM 0 HB3 SER A 5 -1.378 14.985 -15.480 1.00 50.00 H new ATOM 0 HG SER A 5 -3.038 15.704 -13.247 1.00 50.00 H new ATOM 60 N ASP A 6 1.602 16.964 -14.801 1.00 50.00 N ATOM 61 CA ASP A 6 2.754 17.116 -15.685 1.00 50.00 C ATOM 62 C ASP A 6 3.341 15.754 -16.040 1.00 50.00 C ATOM 63 O ASP A 6 4.394 15.666 -16.670 1.00 50.00 O ATOM 64 CB ASP A 6 3.823 17.980 -15.010 1.00 50.00 C ATOM 65 CG ASP A 6 4.358 17.277 -13.764 1.00 50.00 C ATOM 66 OD1 ASP A 6 5.043 17.928 -12.992 1.00 50.00 O ATOM 67 OD2 ASP A 6 4.076 16.102 -13.601 1.00 50.00 O ATOM 0 H ASP A 6 1.824 16.989 -13.806 1.00 50.00 H new ATOM 0 HA ASP A 6 2.423 17.604 -16.602 1.00 50.00 H new ATOM 0 HB2 ASP A 6 4.639 18.173 -15.707 1.00 50.00 H new ATOM 0 HB3 ASP A 6 3.401 18.947 -14.738 1.00 50.00 H new ATOM 73 N THR A 7 2.651 14.694 -15.631 1.00 50.00 N ATOM 74 CA THR A 7 3.113 13.339 -15.912 1.00 50.00 C ATOM 75 C THR A 7 2.675 12.899 -17.303 1.00 50.00 C ATOM 76 O THR A 7 1.777 13.493 -17.901 1.00 50.00 O ATOM 77 CB THR A 7 2.553 12.366 -14.870 1.00 50.00 C ATOM 78 OG1 THR A 7 1.159 12.199 -15.081 1.00 50.00 O ATOM 79 CG2 THR A 7 2.798 12.923 -13.467 1.00 50.00 C ATOM 0 H THR A 7 1.777 14.746 -15.108 1.00 50.00 H new ATOM 0 HA THR A 7 4.202 13.334 -15.867 1.00 50.00 H new ATOM 0 HB THR A 7 3.052 11.402 -14.967 1.00 50.00 H new ATOM 0 HG1 THR A 7 0.800 11.575 -14.416 1.00 50.00 H new ATOM 0 HG21 THR A 7 2.399 12.230 -12.726 1.00 50.00 H new ATOM 0 HG22 THR A 7 3.869 13.049 -13.307 1.00 50.00 H new ATOM 0 HG23 THR A 7 2.301 13.888 -13.367 1.00 50.00 H new ATOM 87 N LYS A 8 3.314 11.851 -17.814 1.00 25.00 N ATOM 88 CA LYS A 8 2.986 11.332 -19.139 1.00 25.00 C ATOM 89 C LYS A 8 1.925 10.235 -19.034 1.00 25.00 C ATOM 90 O LYS A 8 1.407 9.965 -17.950 1.00 25.00 O ATOM 91 CB LYS A 8 4.243 10.806 -19.850 1.00 50.00 C ATOM 92 CG LYS A 8 5.147 10.026 -18.878 1.00 50.00 C ATOM 93 CD LYS A 8 4.583 8.624 -18.611 1.00 50.00 C ATOM 94 CE LYS A 8 4.411 7.860 -19.929 1.00 50.00 C ATOM 95 NZ LYS A 8 5.535 8.190 -20.849 1.00 50.00 N ATOM 0 H LYS A 8 4.059 11.346 -17.334 1.00 25.00 H new ATOM 0 HA LYS A 8 2.581 12.150 -19.735 1.00 25.00 H new ATOM 0 HB2 LYS A 8 3.952 10.160 -20.678 1.00 50.00 H new ATOM 0 HB3 LYS A 8 4.799 11.641 -20.277 1.00 50.00 H new ATOM 0 HG2 LYS A 8 6.151 9.945 -19.294 1.00 50.00 H new ATOM 0 HG3 LYS A 8 5.234 10.572 -17.939 1.00 50.00 H new ATOM 0 HD2 LYS A 8 5.253 8.075 -17.949 1.00 50.00 H new ATOM 0 HD3 LYS A 8 3.623 8.702 -18.100 1.00 50.00 H new ATOM 0 HE2 LYS A 8 4.387 6.787 -19.738 1.00 50.00 H new ATOM 0 HE3 LYS A 8 3.460 8.123 -20.392 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 5.617 7.451 -21.576 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 5.352 9.106 -21.305 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 6.422 8.243 -20.308 1.00 50.00 H new ATOM 108 N LEU A 9 1.594 9.624 -20.166 1.00 16.66 N ATOM 109 CA LEU A 9 0.575 8.576 -20.195 1.00 16.66 C ATOM 110 C LEU A 9 0.971 7.379 -19.341 1.00 16.66 C ATOM 111 O LEU A 9 2.110 7.254 -18.903 1.00 16.66 O ATOM 112 CB LEU A 9 0.355 8.101 -21.627 1.00 25.00 C ATOM 113 CG LEU A 9 -0.028 9.287 -22.511 1.00 25.00 C ATOM 114 CD1 LEU A 9 0.027 8.866 -23.979 1.00 50.00 C ATOM 115 CD2 LEU A 9 -1.449 9.738 -22.171 1.00 50.00 C ATOM 0 H LEU A 9 2.013 9.833 -21.072 1.00 16.66 H new ATOM 0 HA LEU A 9 -0.342 9.005 -19.791 1.00 16.66 H new ATOM 0 HB2 LEU A 9 1.261 7.630 -22.007 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -0.432 7.347 -21.653 1.00 25.00 H new ATOM 0 HG LEU A 9 0.669 10.107 -22.338 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -0.246 9.711 -24.610 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.037 8.540 -24.226 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -0.671 8.046 -24.149 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -1.723 10.584 -22.801 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.143 8.916 -22.345 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -1.495 10.036 -21.124 1.00 50.00 H new ATOM 127 N TYR A 10 0.004 6.505 -19.100 1.00 25.00 N ATOM 128 CA TYR A 10 0.233 5.324 -18.293 1.00 25.00 C ATOM 129 C TYR A 10 0.771 4.179 -19.143 1.00 25.00 C ATOM 130 O TYR A 10 1.915 4.209 -19.596 1.00 25.00 O ATOM 131 CB TYR A 10 -1.098 4.935 -17.659 1.00 25.00 C ATOM 132 CG TYR A 10 -1.731 6.181 -17.086 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.983 7.047 -16.274 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.061 6.484 -17.382 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.567 8.200 -15.756 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.639 7.642 -16.864 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.896 8.499 -16.048 1.00 25.00 C ATOM 138 OH TYR A 10 -3.475 9.644 -15.539 1.00 25.00 O ATOM 0 H TYR A 10 -0.948 6.596 -19.455 1.00 25.00 H new ATOM 0 HA TYR A 10 0.978 5.534 -17.525 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.755 4.482 -18.402 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.943 4.193 -16.876 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.049 6.819 -16.050 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.640 5.824 -18.010 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.990 8.862 -15.128 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.667 7.878 -17.095 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.406 9.702 -15.840 1.00 25.00 H new ATOM 148 N CYS A 11 -0.059 3.168 -19.333 1.00 16.66 N ATOM 149 CA CYS A 11 0.316 1.999 -20.098 1.00 16.66 C ATOM 150 C CYS A 11 1.168 2.361 -21.292 1.00 16.66 C ATOM 151 O CYS A 11 0.871 3.277 -22.059 1.00 16.66 O ATOM 152 CB CYS A 11 -0.957 1.241 -20.517 1.00 16.66 C ATOM 153 SG CYS A 11 -0.953 0.771 -22.293 1.00 16.66 S ATOM 0 H CYS A 11 -1.008 3.137 -18.961 1.00 16.66 H new ATOM 0 HA CYS A 11 0.928 1.348 -19.473 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.056 0.342 -19.908 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.829 1.863 -20.312 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.594 -0.350 -22.447 1.00 16.66 H new ATOM 158 N ILE A 12 2.241 1.604 -21.409 1.00 16.66 N ATOM 159 CA ILE A 12 3.206 1.759 -22.468 1.00 16.66 C ATOM 160 C ILE A 12 2.497 1.861 -23.817 1.00 16.66 C ATOM 161 O ILE A 12 3.116 2.125 -24.847 1.00 16.66 O ATOM 162 CB ILE A 12 4.146 0.552 -22.392 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.414 -0.707 -22.859 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.557 0.349 -20.922 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.379 -1.893 -22.860 1.00 50.00 C ATOM 0 H ILE A 12 2.466 0.852 -20.757 1.00 16.66 H new ATOM 0 HA ILE A 12 3.783 2.678 -22.359 1.00 16.66 H new ATOM 0 HB ILE A 12 5.016 0.728 -23.024 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.569 -0.913 -22.202 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.009 -0.554 -23.859 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.227 -0.507 -20.847 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.067 1.242 -20.560 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.668 0.168 -20.317 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.855 -2.789 -23.193 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.209 -1.686 -23.536 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.762 -2.051 -21.852 1.00 50.00 H new ATOM 177 N CYS A 13 1.182 1.659 -23.782 1.00 16.66 N ATOM 178 CA CYS A 13 0.355 1.732 -24.978 1.00 16.66 C ATOM 179 C CYS A 13 0.017 3.193 -25.315 1.00 16.66 C ATOM 180 O CYS A 13 -0.188 3.524 -26.481 1.00 16.66 O ATOM 181 CB CYS A 13 -0.934 0.916 -24.773 1.00 16.66 C ATOM 182 SG CYS A 13 -1.102 0.445 -23.006 1.00 16.66 S ATOM 0 H CYS A 13 0.665 1.442 -22.930 1.00 16.66 H new ATOM 0 HA CYS A 13 0.912 1.311 -25.815 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.799 1.501 -25.086 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.912 0.022 -25.396 1.00 16.66 H new ATOM 0 HG CYS A 13 -1.687 -0.713 -22.919 1.00 16.66 H new ATOM 187 N LYS A 14 -0.014 4.062 -24.291 1.00 16.66 N ATOM 188 CA LYS A 14 -0.295 5.496 -24.484 1.00 16.66 C ATOM 189 C LYS A 14 -1.795 5.813 -24.492 1.00 16.66 C ATOM 190 O LYS A 14 -2.383 6.024 -25.553 1.00 16.66 O ATOM 191 CB LYS A 14 0.338 6.001 -25.789 1.00 25.00 C ATOM 192 CG LYS A 14 1.844 5.729 -25.763 1.00 25.00 C ATOM 193 CD LYS A 14 2.515 6.443 -26.940 1.00 25.00 C ATOM 194 CE LYS A 14 1.939 5.924 -28.261 1.00 25.00 C ATOM 195 NZ LYS A 14 1.674 4.461 -28.153 1.00 25.00 N ATOM 0 H LYS A 14 0.152 3.797 -23.320 1.00 16.66 H new ATOM 0 HA LYS A 14 0.147 6.011 -23.631 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.118 5.502 -26.644 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.152 7.069 -25.907 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.271 6.077 -24.822 1.00 25.00 H new ATOM 0 HG3 LYS A 14 2.031 4.657 -25.820 1.00 25.00 H new ATOM 0 HD2 LYS A 14 2.357 7.519 -26.862 1.00 25.00 H new ATOM 0 HD3 LYS A 14 3.592 6.276 -26.912 1.00 25.00 H new ATOM 0 HE2 LYS A 14 1.017 6.454 -28.500 1.00 25.00 H new ATOM 0 HE3 LYS A 14 2.638 6.118 -29.075 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 1.630 4.045 -29.105 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 2.439 4.009 -27.612 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 0.768 4.307 -27.666 1.00 25.00 H new ATOM 208 N THR A 15 -2.404 5.874 -23.304 1.00 25.00 N ATOM 209 CA THR A 15 -3.831 6.200 -23.197 1.00 25.00 C ATOM 210 C THR A 15 -4.159 6.781 -21.816 1.00 25.00 C ATOM 211 O THR A 15 -3.529 6.425 -20.820 1.00 25.00 O ATOM 212 CB THR A 15 -4.680 4.949 -23.438 1.00 50.00 C ATOM 213 OG1 THR A 15 -4.168 3.882 -22.659 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.640 4.569 -24.921 1.00 50.00 C ATOM 0 H THR A 15 -1.939 5.704 -22.412 1.00 25.00 H new ATOM 0 HA THR A 15 -4.062 6.948 -23.956 1.00 25.00 H new ATOM 0 HB THR A 15 -5.712 5.151 -23.152 1.00 50.00 H new ATOM 0 HG1 THR A 15 -4.787 3.687 -21.925 1.00 50.00 H new ATOM 0 HG21 THR A 15 -5.246 3.678 -25.085 1.00 50.00 H new ATOM 0 HG22 THR A 15 -5.035 5.391 -25.518 1.00 50.00 H new ATOM 0 HG23 THR A 15 -3.611 4.367 -25.217 1.00 50.00 H new ATOM 222 N PRO A 16 -5.132 7.663 -21.742 1.00 50.00 N ATOM 223 CA PRO A 16 -5.559 8.306 -20.456 1.00 50.00 C ATOM 224 C PRO A 16 -6.219 7.307 -19.502 1.00 50.00 C ATOM 225 O PRO A 16 -6.566 6.194 -19.901 1.00 50.00 O ATOM 226 CB PRO A 16 -6.554 9.385 -20.899 1.00 50.00 C ATOM 227 CG PRO A 16 -7.071 8.924 -22.221 1.00 50.00 C ATOM 228 CD PRO A 16 -5.933 8.147 -22.879 1.00 50.00 C ATOM 0 HA PRO A 16 -4.712 8.708 -19.899 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.363 9.495 -20.177 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -6.068 10.357 -20.984 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.951 8.293 -22.096 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.371 9.771 -22.838 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.310 7.321 -23.483 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.345 8.783 -23.540 1.00 50.00 H new ATOM 236 N TYR A 17 -6.378 7.706 -18.239 1.00 25.00 N ATOM 237 CA TYR A 17 -6.982 6.827 -17.248 1.00 25.00 C ATOM 238 C TYR A 17 -8.425 6.552 -17.595 1.00 25.00 C ATOM 239 O TYR A 17 -9.186 7.457 -17.937 1.00 25.00 O ATOM 240 CB TYR A 17 -6.945 7.460 -15.854 1.00 25.00 C ATOM 241 CG TYR A 17 -7.136 6.424 -14.745 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.303 5.051 -15.021 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.130 6.854 -13.414 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.466 4.137 -13.970 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.294 5.932 -12.373 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.462 4.579 -12.648 1.00 50.00 C ATOM 247 OH TYR A 17 -7.624 3.676 -11.617 1.00 50.00 O ATOM 0 H TYR A 17 -6.099 8.621 -17.885 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.408 5.900 -17.248 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.992 7.969 -15.713 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.725 8.218 -15.780 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.305 4.703 -16.043 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.998 7.902 -13.188 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.595 3.087 -14.186 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.290 6.274 -11.349 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.595 4.150 -10.760 1.00 50.00 H new ATOM 257 N ASP A 18 -8.790 5.303 -17.474 1.00 25.00 N ATOM 258 CA ASP A 18 -10.140 4.882 -17.741 1.00 25.00 C ATOM 259 C ASP A 18 -10.550 3.863 -16.693 1.00 25.00 C ATOM 260 O ASP A 18 -9.986 2.772 -16.625 1.00 25.00 O ATOM 261 CB ASP A 18 -10.217 4.277 -19.135 1.00 50.00 C ATOM 262 CG ASP A 18 -10.217 5.378 -20.190 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.155 5.049 -21.362 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.278 6.536 -19.810 1.00 50.00 O ATOM 0 H ASP A 18 -8.163 4.551 -17.189 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.818 5.734 -17.697 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.371 3.609 -19.296 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.121 3.675 -19.228 1.00 50.00 H new ATOM 270 N GLU A 19 -11.524 4.223 -15.870 1.00 25.00 N ATOM 271 CA GLU A 19 -11.986 3.323 -14.825 1.00 25.00 C ATOM 272 C GLU A 19 -12.416 1.999 -15.443 1.00 25.00 C ATOM 273 O GLU A 19 -12.905 1.103 -14.755 1.00 25.00 O ATOM 274 CB GLU A 19 -13.159 3.949 -14.068 1.00 50.00 C ATOM 275 CG GLU A 19 -12.703 5.250 -13.405 1.00 50.00 C ATOM 276 CD GLU A 19 -13.843 5.847 -12.587 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.949 5.344 -12.692 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.593 6.800 -11.867 1.00 50.00 O ATOM 0 H GLU A 19 -12.005 5.122 -15.905 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.171 3.146 -14.123 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.983 4.147 -14.753 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.531 3.255 -13.314 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.844 5.058 -12.761 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.379 5.961 -14.165 1.00 50.00 H new ATOM 286 N SER A 20 -12.199 1.884 -16.749 1.00 50.00 N ATOM 287 CA SER A 20 -12.533 0.668 -17.477 1.00 50.00 C ATOM 288 C SER A 20 -11.259 -0.115 -17.722 1.00 50.00 C ATOM 289 O SER A 20 -11.279 -1.243 -18.213 1.00 50.00 O ATOM 290 CB SER A 20 -13.198 1.013 -18.810 1.00 50.00 C ATOM 291 OG SER A 20 -14.549 1.387 -18.577 1.00 50.00 O ATOM 0 H SER A 20 -11.792 2.621 -17.325 1.00 50.00 H new ATOM 0 HA SER A 20 -13.231 0.070 -16.891 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.662 1.827 -19.297 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.156 0.157 -19.483 1.00 50.00 H new ATOM 0 HG SER A 20 -14.978 1.611 -19.429 1.00 50.00 H new ATOM 297 N LYS A 21 -10.145 0.509 -17.357 1.00 16.66 N ATOM 298 CA LYS A 21 -8.844 -0.092 -17.508 1.00 16.66 C ATOM 299 C LYS A 21 -8.212 -0.194 -16.150 1.00 16.66 C ATOM 300 O LYS A 21 -8.247 0.748 -15.364 1.00 16.66 O ATOM 301 CB LYS A 21 -7.989 0.766 -18.432 1.00 16.66 C ATOM 302 CG LYS A 21 -7.431 -0.127 -19.533 1.00 16.66 C ATOM 303 CD LYS A 21 -8.519 -0.433 -20.565 1.00 25.00 C ATOM 304 CE LYS A 21 -7.900 -1.172 -21.753 1.00 50.00 C ATOM 305 NZ LYS A 21 -6.951 -0.269 -22.462 1.00 50.00 N ATOM 0 H LYS A 21 -10.128 1.444 -16.950 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.930 -1.086 -17.947 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.585 1.571 -18.862 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.177 1.233 -17.874 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.587 0.364 -20.018 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -7.055 -1.056 -19.103 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -9.303 -1.041 -20.113 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.987 0.492 -20.902 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -7.379 -2.065 -21.408 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -8.682 -1.503 -22.436 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -7.070 -0.378 -23.489 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -7.144 0.717 -22.194 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -5.975 -0.514 -22.198 1.00 50.00 H new ATOM 318 N PHE A 22 -7.648 -1.344 -15.869 1.00 16.66 N ATOM 319 CA PHE A 22 -7.018 -1.553 -14.594 1.00 16.66 C ATOM 320 C PHE A 22 -5.531 -1.621 -14.771 1.00 16.66 C ATOM 321 O PHE A 22 -5.030 -2.136 -15.766 1.00 16.66 O ATOM 322 CB PHE A 22 -7.521 -2.811 -13.971 1.00 16.66 C ATOM 323 CG PHE A 22 -7.078 -3.936 -14.838 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.857 -4.316 -15.922 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.859 -4.554 -14.586 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.419 -5.325 -16.769 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.414 -5.572 -15.422 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.192 -5.962 -16.524 1.00 16.66 C ATOM 0 H PHE A 22 -7.614 -2.142 -16.503 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.261 -0.719 -13.935 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.127 -2.925 -12.961 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.608 -2.793 -13.889 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.802 -3.828 -16.106 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.259 -4.244 -13.743 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -8.021 -5.620 -17.616 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.472 -6.062 -15.224 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.848 -6.748 -17.180 1.00 16.66 H new ATOM 338 N TYR A 23 -4.839 -1.039 -13.827 1.00 16.66 N ATOM 339 CA TYR A 23 -3.406 -0.958 -13.902 1.00 16.66 C ATOM 340 C TYR A 23 -2.678 -1.639 -12.785 1.00 16.66 C ATOM 341 O TYR A 23 -3.233 -2.137 -11.806 1.00 16.66 O ATOM 342 CB TYR A 23 -2.995 0.487 -13.883 1.00 16.66 C ATOM 343 CG TYR A 23 -3.789 1.219 -14.898 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.143 1.448 -14.680 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.180 1.677 -16.055 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.881 2.135 -15.622 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.920 2.366 -16.992 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.276 2.600 -16.783 1.00 50.00 C ATOM 349 OH TYR A 23 -6.016 3.286 -17.724 1.00 50.00 O ATOM 0 H TYR A 23 -5.247 -0.613 -12.995 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.136 -1.471 -14.825 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.160 0.914 -12.894 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -1.930 0.580 -14.097 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.615 1.090 -13.777 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.129 1.495 -16.222 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.933 2.312 -15.456 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.445 2.726 -17.893 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.438 3.540 -18.473 1.00 50.00 H new ATOM 359 N ILE A 24 -1.391 -1.589 -12.991 1.00 16.66 N ATOM 360 CA ILE A 24 -0.396 -2.124 -12.078 1.00 16.66 C ATOM 361 C ILE A 24 0.809 -1.180 -12.085 1.00 16.66 C ATOM 362 O ILE A 24 1.382 -0.925 -13.149 1.00 16.66 O ATOM 363 CB ILE A 24 0.079 -3.531 -12.509 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.573 -3.499 -13.963 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.030 -4.594 -12.360 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.451 -2.821 -14.888 1.00 16.66 C ATOM 0 H ILE A 24 -0.984 -1.163 -13.823 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.841 -2.206 -11.086 1.00 16.66 H new ATOM 0 HB ILE A 24 0.897 -3.812 -11.845 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.522 -2.965 -14.015 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.760 -4.516 -14.308 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.648 -5.565 -12.675 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.344 -4.648 -11.318 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.882 -4.320 -12.982 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.071 -2.815 -15.909 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.392 -3.371 -14.854 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.618 -1.796 -14.557 1.00 16.66 H new ATOM 378 N GLY A 25 1.189 -0.649 -10.917 1.00 16.66 N ATOM 379 CA GLY A 25 2.329 0.260 -10.851 1.00 16.66 C ATOM 380 C GLY A 25 3.615 -0.506 -10.526 1.00 16.66 C ATOM 381 O GLY A 25 3.713 -1.167 -9.494 1.00 16.66 O ATOM 0 H GLY A 25 0.732 -0.831 -10.024 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.441 0.781 -11.802 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.151 1.020 -10.090 1.00 16.66 H new ATOM 385 N CYS A 26 4.588 -0.419 -11.428 1.00 16.66 N ATOM 386 CA CYS A 26 5.864 -1.101 -11.269 1.00 16.66 C ATOM 387 C CYS A 26 6.785 -0.282 -10.369 1.00 16.66 C ATOM 388 O CYS A 26 7.165 0.845 -10.684 1.00 16.66 O ATOM 389 CB CYS A 26 6.404 -1.325 -12.681 1.00 16.66 C ATOM 390 SG CYS A 26 8.269 -1.250 -12.813 1.00 16.66 S ATOM 0 H CYS A 26 4.513 0.125 -12.287 1.00 16.66 H new ATOM 0 HA CYS A 26 5.774 -2.066 -10.771 1.00 16.66 H new ATOM 0 HB2 CYS A 26 6.065 -2.298 -13.037 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.974 -0.575 -13.345 1.00 16.66 H new ATOM 0 HG CYS A 26 8.607 -0.971 -14.037 1.00 16.66 H new ATOM 395 N ASP A 27 7.070 -0.863 -9.210 1.00 16.66 N ATOM 396 CA ASP A 27 7.872 -0.214 -8.169 1.00 16.66 C ATOM 397 C ASP A 27 9.053 0.594 -8.707 1.00 16.66 C ATOM 398 O ASP A 27 9.352 1.665 -8.178 1.00 16.66 O ATOM 399 CB ASP A 27 8.386 -1.275 -7.193 1.00 25.00 C ATOM 400 CG ASP A 27 7.231 -1.817 -6.357 1.00 25.00 C ATOM 401 OD1 ASP A 27 6.158 -1.241 -6.420 1.00 25.00 O ATOM 402 OD2 ASP A 27 7.438 -2.800 -5.665 1.00 25.00 O ATOM 0 H ASP A 27 6.753 -1.800 -8.961 1.00 16.66 H new ATOM 0 HA ASP A 27 7.214 0.498 -7.671 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.861 -2.088 -7.743 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.146 -0.844 -6.542 1.00 25.00 H new ATOM 408 N ARG A 28 9.738 0.097 -9.729 1.00 16.66 N ATOM 409 CA ARG A 28 10.890 0.822 -10.268 1.00 16.66 C ATOM 410 C ARG A 28 10.520 1.534 -11.563 1.00 16.66 C ATOM 411 O ARG A 28 11.289 2.343 -12.081 1.00 16.66 O ATOM 412 CB ARG A 28 12.059 -0.143 -10.507 1.00 16.66 C ATOM 413 CG ARG A 28 11.521 -1.516 -10.926 1.00 16.66 C ATOM 414 CD ARG A 28 11.046 -2.290 -9.701 1.00 50.00 C ATOM 415 NE ARG A 28 12.156 -3.030 -9.112 1.00 50.00 N ATOM 416 CZ ARG A 28 12.001 -3.734 -7.996 1.00 50.00 C ATOM 417 NH1 ARG A 28 10.835 -3.789 -7.414 1.00 50.00 N ATOM 418 NH2 ARG A 28 13.018 -4.371 -7.487 1.00 50.00 N ATOM 0 H ARG A 28 9.526 -0.785 -10.195 1.00 16.66 H new ATOM 0 HA ARG A 28 11.196 1.573 -9.539 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.716 0.252 -11.282 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.656 -0.237 -9.600 1.00 16.66 H new ATOM 0 HG2 ARG A 28 10.698 -1.393 -11.630 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.300 -2.078 -11.441 1.00 16.66 H new ATOM 0 HD2 ARG A 28 10.628 -1.602 -8.967 1.00 50.00 H new ATOM 0 HD3 ARG A 28 10.249 -2.978 -9.983 1.00 50.00 H new ATOM 0 HE ARG A 28 13.069 -3.007 -9.566 1.00 50.00 H new ATOM 0 HH11 ARG A 28 10.041 -3.291 -7.816 1.00 50.00 H new ATOM 0 HH12 ARG A 28 10.718 -4.330 -6.557 1.00 50.00 H new ATOM 0 HH21 ARG A 28 13.928 -4.328 -7.945 1.00 50.00 H new ATOM 0 HH22 ARG A 28 12.904 -4.913 -6.630 1.00 50.00 H new ATOM 431 N CYS A 29 9.333 1.232 -12.077 1.00 16.66 N ATOM 432 CA CYS A 29 8.856 1.841 -13.300 1.00 16.66 C ATOM 433 C CYS A 29 7.874 2.958 -12.944 1.00 16.66 C ATOM 434 O CYS A 29 7.409 3.709 -13.800 1.00 16.66 O ATOM 435 CB CYS A 29 8.206 0.748 -14.147 1.00 16.66 C ATOM 436 SG CYS A 29 8.547 -0.907 -13.335 1.00 16.66 S ATOM 0 H CYS A 29 8.685 0.565 -11.659 1.00 16.66 H new ATOM 0 HA CYS A 29 9.667 2.287 -13.876 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.132 0.918 -14.227 1.00 16.66 H new ATOM 0 HB3 CYS A 29 8.607 0.764 -15.160 1.00 16.66 H new ATOM 0 HG CYS A 29 9.189 -1.674 -14.166 1.00 16.66 H new ATOM 441 N GLN A 30 7.624 3.072 -11.640 1.00 16.66 N ATOM 442 CA GLN A 30 6.759 4.109 -11.072 1.00 16.66 C ATOM 443 C GLN A 30 5.545 4.435 -11.937 1.00 16.66 C ATOM 444 O GLN A 30 4.923 5.477 -11.726 1.00 16.66 O ATOM 445 CB GLN A 30 7.566 5.408 -10.869 1.00 16.66 C ATOM 446 CG GLN A 30 9.066 5.135 -11.030 1.00 16.66 C ATOM 447 CD GLN A 30 9.799 6.419 -11.391 1.00 16.66 C ATOM 448 OE1 GLN A 30 9.860 7.353 -10.591 1.00 16.66 O ATOM 449 NE2 GLN A 30 10.357 6.518 -12.566 1.00 16.66 N ATOM 0 H GLN A 30 8.019 2.443 -10.941 1.00 16.66 H new ATOM 0 HA GLN A 30 6.394 3.709 -10.126 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.247 6.159 -11.592 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.368 5.816 -9.878 1.00 16.66 H new ATOM 0 HG2 GLN A 30 9.470 4.725 -10.104 1.00 16.66 H new ATOM 0 HG3 GLN A 30 9.225 4.386 -11.806 1.00 16.66 H new ATOM 0 HE21 GLN A 30 10.302 5.740 -13.224 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.848 7.373 -12.827 1.00 16.66 H new ATOM 458 N ASN A 31 5.192 3.588 -12.899 1.00 16.66 N ATOM 459 CA ASN A 31 4.042 3.896 -13.724 1.00 16.66 C ATOM 460 C ASN A 31 3.129 2.705 -13.902 1.00 16.66 C ATOM 461 O ASN A 31 3.444 1.591 -13.486 1.00 16.66 O ATOM 462 CB ASN A 31 4.474 4.472 -15.045 1.00 16.66 C ATOM 463 CG ASN A 31 5.276 3.456 -15.843 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.896 2.500 -15.218 1.00 50.00 O flip ATOM 465 ND2 ASN A 31 5.350 3.547 -17.068 1.00 50.00 N flip ATOM 0 H ASN A 31 5.670 2.714 -13.118 1.00 16.66 H new ATOM 0 HA ASN A 31 3.457 4.653 -13.202 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.598 4.780 -15.616 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.075 5.366 -14.878 1.00 16.66 H new ATOM 0 HD21 ASN A 31 4.862 4.299 -17.554 1.00 50.00 H new ATOM 0 HD22 ASN A 31 5.900 2.870 -17.597 1.00 50.00 H new ATOM 472 N TRP A 32 1.955 2.980 -14.447 1.00 16.66 N ATOM 473 CA TRP A 32 0.923 1.967 -14.591 1.00 16.66 C ATOM 474 C TRP A 32 0.568 1.623 -16.023 1.00 16.66 C ATOM 475 O TRP A 32 0.480 2.502 -16.881 1.00 16.66 O ATOM 476 CB TRP A 32 -0.325 2.549 -13.991 1.00 16.66 C ATOM 477 CG TRP A 32 0.086 3.859 -13.540 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.100 4.992 -14.244 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.668 4.123 -12.306 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.645 5.985 -13.452 1.00 16.66 N ATOM 481 CE2 TRP A 32 1.015 5.472 -12.229 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.901 3.294 -11.243 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.599 5.979 -11.094 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.476 3.779 -10.119 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.834 5.118 -10.026 1.00 16.66 C ATOM 0 H TRP A 32 1.693 3.901 -14.798 1.00 16.66 H new ATOM 0 HA TRP A 32 1.299 1.060 -14.118 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.129 2.613 -14.724 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.694 1.940 -13.166 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.253 5.113 -15.257 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.757 6.959 -13.733 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.626 2.251 -11.301 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.870 7.023 -11.032 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.659 3.118 -9.285 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.295 5.491 -9.124 1.00 16.66 H new ATOM 496 N TYR A 33 0.280 0.357 -16.257 1.00 16.66 N ATOM 497 CA TYR A 33 -0.169 -0.066 -17.575 1.00 16.66 C ATOM 498 C TYR A 33 -1.430 -0.915 -17.476 1.00 16.66 C ATOM 499 O TYR A 33 -1.594 -1.662 -16.515 1.00 16.66 O ATOM 500 CB TYR A 33 0.907 -0.904 -18.266 1.00 16.66 C ATOM 501 CG TYR A 33 2.247 -0.533 -17.721 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.981 0.499 -18.302 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.752 -1.229 -16.632 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.224 0.839 -17.793 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.995 -0.895 -16.115 1.00 16.66 C ATOM 506 CZ TYR A 33 4.739 0.145 -16.697 1.00 50.00 C ATOM 507 OH TYR A 33 5.973 0.486 -16.194 1.00 50.00 O ATOM 0 H TYR A 33 0.347 -0.389 -15.565 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.374 0.837 -18.150 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.717 -1.965 -18.105 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.880 -0.735 -19.343 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.581 1.035 -19.150 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.178 -2.029 -16.188 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.793 1.639 -18.243 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.390 -1.434 -15.266 1.00 16.66 H new ATOM 0 HH TYR A 33 5.918 1.362 -15.758 1.00 50.00 H new ATOM 517 N HIS A 34 -2.301 -0.855 -18.492 1.00 16.66 N ATOM 518 CA HIS A 34 -3.448 -1.709 -18.482 1.00 16.66 C ATOM 519 C HIS A 34 -2.885 -3.118 -18.528 1.00 16.66 C ATOM 520 O HIS A 34 -1.871 -3.357 -19.194 1.00 16.66 O ATOM 521 CB HIS A 34 -4.346 -1.466 -19.703 1.00 16.66 C ATOM 522 CG HIS A 34 -4.126 -0.081 -20.274 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.469 0.137 -21.487 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.569 1.154 -19.869 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.572 1.453 -21.765 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.226 2.114 -20.810 1.00 16.66 N ATOM 0 H HIS A 34 -2.220 -0.237 -19.299 1.00 16.66 H new ATOM 0 HA HIS A 34 -4.068 -1.527 -17.604 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.137 -2.215 -20.467 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.392 -1.584 -19.419 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -2.999 -0.567 -22.056 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -5.106 1.349 -18.952 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.172 1.916 -22.655 1.00 16.66 H new ATOM 534 N GLY A 35 -3.483 -4.036 -17.810 1.00 16.66 N ATOM 535 CA GLY A 35 -2.949 -5.381 -17.785 1.00 16.66 C ATOM 536 C GLY A 35 -2.512 -5.841 -19.163 1.00 16.66 C ATOM 537 O GLY A 35 -1.343 -6.168 -19.377 1.00 16.66 O ATOM 0 H GLY A 35 -4.320 -3.886 -17.247 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -2.100 -5.422 -17.102 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.704 -6.064 -17.396 1.00 16.66 H new ATOM 541 N ARG A 36 -3.441 -5.864 -20.095 1.00 16.66 N ATOM 542 CA ARG A 36 -3.119 -6.285 -21.445 1.00 16.66 C ATOM 543 C ARG A 36 -2.235 -5.262 -22.124 1.00 16.66 C ATOM 544 O ARG A 36 -1.560 -5.573 -23.105 1.00 16.66 O ATOM 545 CB ARG A 36 -4.395 -6.518 -22.265 1.00 16.66 C ATOM 546 CG ARG A 36 -5.353 -5.323 -22.113 1.00 16.66 C ATOM 547 CD ARG A 36 -5.143 -4.331 -23.260 1.00 50.00 C ATOM 548 NE ARG A 36 -5.942 -4.721 -24.415 1.00 50.00 N ATOM 549 CZ ARG A 36 -5.941 -3.997 -25.530 1.00 50.00 C ATOM 550 NH1 ARG A 36 -5.219 -2.912 -25.605 1.00 50.00 N ATOM 551 NH2 ARG A 36 -6.666 -4.370 -26.548 1.00 50.00 N ATOM 0 H ARG A 36 -4.415 -5.600 -19.947 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.576 -7.228 -21.384 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.140 -6.657 -23.316 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.887 -7.432 -21.933 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.385 -5.673 -22.109 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.180 -4.828 -21.157 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -5.421 -3.327 -22.938 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -4.088 -4.297 -23.533 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.513 -5.565 -24.367 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -4.655 -2.619 -24.808 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -5.219 -2.357 -26.461 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -7.233 -5.216 -26.488 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -6.666 -3.816 -27.404 1.00 50.00 H new ATOM 564 N CYS A 37 -2.233 -4.040 -21.613 1.00 16.66 N ATOM 565 CA CYS A 37 -1.409 -3.014 -22.218 1.00 16.66 C ATOM 566 C CYS A 37 0.006 -3.546 -22.373 1.00 16.66 C ATOM 567 O CYS A 37 0.728 -3.175 -23.297 1.00 16.66 O ATOM 568 CB CYS A 37 -1.392 -1.744 -21.365 1.00 16.66 C ATOM 569 SG CYS A 37 -1.250 -0.264 -22.440 1.00 16.66 S ATOM 0 H CYS A 37 -2.778 -3.743 -20.803 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.826 -2.759 -23.192 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.303 -1.684 -20.770 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.556 -1.777 -20.666 1.00 16.66 H new ATOM 0 HG CYS A 37 -2.327 0.456 -22.332 1.00 16.66 H new ATOM 574 N VAL A 38 0.387 -4.427 -21.450 1.00 16.66 N ATOM 575 CA VAL A 38 1.716 -5.025 -21.475 1.00 16.66 C ATOM 576 C VAL A 38 1.626 -6.533 -21.678 1.00 16.66 C ATOM 577 O VAL A 38 2.619 -7.250 -21.555 1.00 16.66 O ATOM 578 CB VAL A 38 2.451 -4.688 -20.177 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.266 -3.207 -19.897 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.881 -5.480 -19.003 1.00 16.66 C ATOM 0 H VAL A 38 -0.204 -4.740 -20.680 1.00 16.66 H new ATOM 0 HA VAL A 38 2.277 -4.614 -22.314 1.00 16.66 H new ATOM 0 HB VAL A 38 3.505 -4.943 -20.290 1.00 16.66 H new ATOM 0 HG11 VAL A 38 2.783 -2.944 -18.974 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.679 -2.626 -20.722 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.204 -2.986 -19.794 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.422 -5.221 -18.093 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.825 -5.238 -18.879 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.988 -6.547 -19.198 1.00 16.66 H new ATOM 590 N GLY A 39 0.428 -7.001 -22.017 1.00 16.66 N ATOM 591 CA GLY A 39 0.212 -8.421 -22.271 1.00 16.66 C ATOM 592 C GLY A 39 0.202 -9.237 -20.991 1.00 16.66 C ATOM 593 O GLY A 39 0.829 -10.296 -20.918 1.00 16.66 O ATOM 0 H GLY A 39 -0.404 -6.420 -22.122 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.736 -8.555 -22.793 1.00 16.66 H new ATOM 0 HA3 GLY A 39 0.995 -8.794 -22.931 1.00 16.66 H new ATOM 597 N ILE A 40 -0.506 -8.750 -19.984 1.00 16.66 N ATOM 598 CA ILE A 40 -0.581 -9.457 -18.712 1.00 16.66 C ATOM 599 C ILE A 40 -2.001 -9.942 -18.438 1.00 16.66 C ATOM 600 O ILE A 40 -2.955 -9.526 -19.098 1.00 16.66 O ATOM 601 CB ILE A 40 -0.107 -8.542 -17.571 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.853 -9.326 -16.668 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.305 -8.049 -16.755 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.027 -8.603 -15.334 1.00 16.66 C ATOM 0 H ILE A 40 -1.033 -7.877 -20.020 1.00 16.66 H new ATOM 0 HA ILE A 40 0.072 -10.328 -18.768 1.00 16.66 H new ATOM 0 HB ILE A 40 0.406 -7.676 -17.990 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.466 -10.331 -16.498 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.820 -9.436 -17.160 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.956 -7.402 -15.950 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.981 -7.490 -17.402 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.833 -8.903 -16.331 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.711 -9.168 -14.700 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.435 -7.608 -15.510 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.060 -8.517 -14.838 1.00 16.66 H new ATOM 616 N LEU A 41 -2.123 -10.816 -17.450 1.00 16.66 N ATOM 617 CA LEU A 41 -3.416 -11.358 -17.063 1.00 16.66 C ATOM 618 C LEU A 41 -4.323 -10.279 -16.509 1.00 16.66 C ATOM 619 O LEU A 41 -3.888 -9.173 -16.192 1.00 16.66 O ATOM 620 CB LEU A 41 -3.261 -12.463 -16.034 1.00 25.00 C ATOM 621 CG LEU A 41 -2.601 -13.691 -16.672 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.152 -14.653 -15.569 1.00 50.00 C ATOM 623 CD2 LEU A 41 -3.601 -14.405 -17.592 1.00 50.00 C ATOM 0 H LEU A 41 -1.338 -11.166 -16.900 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.870 -11.771 -17.963 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.657 -12.110 -15.198 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.237 -12.734 -15.630 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.740 -13.371 -17.259 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.682 -15.528 -16.018 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.437 -14.151 -14.918 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.017 -14.966 -14.985 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -3.124 -15.276 -18.041 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -4.466 -14.724 -17.011 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.924 -13.722 -18.378 1.00 50.00 H new ATOM 635 N GLN A 42 -5.591 -10.618 -16.409 1.00 16.66 N ATOM 636 CA GLN A 42 -6.578 -9.688 -15.902 1.00 16.66 C ATOM 637 C GLN A 42 -6.511 -9.637 -14.392 1.00 16.66 C ATOM 638 O GLN A 42 -6.306 -8.582 -13.792 1.00 16.66 O ATOM 639 CB GLN A 42 -7.973 -10.127 -16.350 1.00 16.66 C ATOM 640 CG GLN A 42 -9.027 -9.411 -15.512 1.00 16.66 C ATOM 641 CD GLN A 42 -8.823 -7.906 -15.594 1.00 25.00 C ATOM 642 OE1 GLN A 42 -7.766 -7.377 -15.048 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -9.639 -7.195 -16.182 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.963 -11.531 -16.672 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.371 -8.693 -16.297 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.116 -9.898 -17.406 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.078 -11.206 -16.241 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -10.024 -9.671 -15.867 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.963 -9.739 -14.474 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -10.466 -7.613 -16.608 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.488 -6.188 -16.242 1.00 25.00 H new ATOM 652 N SER A 43 -6.664 -10.796 -13.785 1.00 16.66 N ATOM 653 CA SER A 43 -6.601 -10.890 -12.348 1.00 16.66 C ATOM 654 C SER A 43 -5.254 -10.394 -11.881 1.00 16.66 C ATOM 655 O SER A 43 -5.102 -9.920 -10.756 1.00 16.66 O ATOM 656 CB SER A 43 -6.772 -12.341 -11.919 1.00 50.00 C ATOM 657 OG SER A 43 -8.119 -12.743 -12.131 1.00 50.00 O ATOM 0 H SER A 43 -6.832 -11.680 -14.265 1.00 16.66 H new ATOM 0 HA SER A 43 -7.396 -10.286 -11.910 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.097 -12.981 -12.487 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.509 -12.454 -10.867 1.00 50.00 H new ATOM 0 HG SER A 43 -8.229 -13.677 -11.857 1.00 50.00 H new ATOM 663 N GLU A 44 -4.274 -10.540 -12.762 1.00 16.66 N ATOM 664 CA GLU A 44 -2.911 -10.158 -12.459 1.00 16.66 C ATOM 665 C GLU A 44 -2.861 -8.843 -11.725 1.00 16.66 C ATOM 666 O GLU A 44 -1.870 -8.526 -11.087 1.00 16.66 O ATOM 667 CB GLU A 44 -2.087 -10.081 -13.738 1.00 16.66 C ATOM 668 CG GLU A 44 -0.901 -11.057 -13.655 1.00 16.66 C ATOM 669 CD GLU A 44 -1.348 -12.449 -13.208 1.00 25.00 C ATOM 670 OE1 GLU A 44 -0.497 -13.209 -12.778 1.00 50.00 O ATOM 671 OE2 GLU A 44 -2.529 -12.732 -13.292 1.00 50.00 O ATOM 0 H GLU A 44 -4.404 -10.924 -13.698 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.485 -10.922 -11.808 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.711 -10.325 -14.598 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.723 -9.064 -13.886 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.416 -11.125 -14.629 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.159 -10.671 -12.956 1.00 16.66 H new ATOM 679 N ALA A 45 -3.922 -8.079 -11.811 1.00 16.66 N ATOM 680 CA ALA A 45 -3.960 -6.813 -11.129 1.00 16.66 C ATOM 681 C ALA A 45 -4.020 -7.027 -9.609 1.00 16.66 C ATOM 682 O ALA A 45 -3.212 -6.476 -8.864 1.00 16.66 O ATOM 683 CB ALA A 45 -5.182 -6.029 -11.609 1.00 25.00 C ATOM 0 H ALA A 45 -4.762 -8.310 -12.341 1.00 16.66 H new ATOM 0 HA ALA A 45 -3.055 -6.248 -11.354 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -5.221 -5.067 -11.098 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -5.110 -5.866 -12.684 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.087 -6.594 -11.387 1.00 25.00 H new ATOM 689 N GLU A 46 -4.998 -7.811 -9.152 1.00 16.66 N ATOM 690 CA GLU A 46 -5.171 -8.051 -7.712 1.00 16.66 C ATOM 691 C GLU A 46 -4.374 -9.233 -7.152 1.00 16.66 C ATOM 692 O GLU A 46 -3.825 -9.148 -6.055 1.00 16.66 O ATOM 693 CB GLU A 46 -6.659 -8.248 -7.407 1.00 25.00 C ATOM 694 CG GLU A 46 -6.876 -8.307 -5.894 1.00 25.00 C ATOM 695 CD GLU A 46 -8.346 -8.575 -5.587 1.00 25.00 C ATOM 696 OE1 GLU A 46 -8.688 -8.622 -4.418 1.00 50.00 O ATOM 697 OE2 GLU A 46 -9.108 -8.725 -6.528 1.00 50.00 O ATOM 0 H GLU A 46 -5.676 -8.287 -9.747 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.771 -7.167 -7.215 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.238 -7.430 -7.835 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.016 -9.168 -7.871 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.257 -9.092 -5.460 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.566 -7.367 -5.437 1.00 25.00 H new ATOM 705 N LEU A 47 -4.361 -10.346 -7.864 1.00 16.66 N ATOM 706 CA LEU A 47 -3.685 -11.550 -7.376 1.00 16.66 C ATOM 707 C LEU A 47 -2.220 -11.321 -7.031 1.00 16.66 C ATOM 708 O LEU A 47 -1.659 -12.044 -6.208 1.00 16.66 O ATOM 709 CB LEU A 47 -3.792 -12.658 -8.420 1.00 16.66 C ATOM 710 CG LEU A 47 -3.387 -12.089 -9.780 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.874 -11.829 -9.818 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.786 -13.057 -10.903 1.00 16.66 C ATOM 0 H LEU A 47 -4.805 -10.448 -8.776 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.188 -11.838 -6.453 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.145 -13.494 -8.152 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.811 -13.043 -8.460 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.909 -11.144 -9.931 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.599 -11.424 -10.792 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.608 -11.114 -9.039 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.340 -12.764 -9.650 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.491 -12.639 -11.866 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.285 -14.013 -10.754 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.866 -13.207 -10.888 1.00 16.66 H new ATOM 724 N ILE A 48 -1.592 -10.341 -7.655 1.00 16.66 N ATOM 725 CA ILE A 48 -0.185 -10.089 -7.377 1.00 16.66 C ATOM 726 C ILE A 48 -0.047 -9.193 -6.172 1.00 16.66 C ATOM 727 O ILE A 48 -1.025 -8.671 -5.637 1.00 16.66 O ATOM 728 CB ILE A 48 0.524 -9.415 -8.556 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.363 -8.314 -9.111 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.846 -10.416 -9.666 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.256 -7.078 -8.251 1.00 25.00 C ATOM 0 H ILE A 48 -2.018 -9.719 -8.342 1.00 16.66 H new ATOM 0 HA ILE A 48 0.279 -11.059 -7.195 1.00 16.66 H new ATOM 0 HB ILE A 48 1.464 -8.999 -8.194 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.069 -8.081 -10.134 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.398 -8.653 -9.146 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.348 -9.902 -10.485 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.498 -11.197 -9.274 1.00 25.00 H new ATOM 0 HG23 ILE A 48 -0.078 -10.864 -10.031 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -0.896 -6.295 -8.658 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.572 -7.313 -7.235 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.778 -6.732 -8.238 1.00 25.00 H new ATOM 743 N ASP A 49 1.184 -9.046 -5.746 1.00 25.00 N ATOM 744 CA ASP A 49 1.495 -8.244 -4.589 1.00 25.00 C ATOM 745 C ASP A 49 2.969 -7.878 -4.625 1.00 25.00 C ATOM 746 O ASP A 49 3.531 -7.346 -3.668 1.00 25.00 O ATOM 747 CB ASP A 49 1.161 -9.072 -3.365 1.00 25.00 C ATOM 748 CG ASP A 49 1.470 -8.299 -2.088 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.721 -7.109 -2.183 1.00 50.00 O ATOM 750 OD2 ASP A 49 1.453 -8.910 -1.031 1.00 50.00 O ATOM 0 H ASP A 49 1.995 -9.477 -6.190 1.00 25.00 H new ATOM 0 HA ASP A 49 0.921 -7.318 -4.569 1.00 25.00 H new ATOM 0 HB2 ASP A 49 0.106 -9.347 -3.383 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.733 -10.000 -3.381 1.00 25.00 H new ATOM 756 N GLU A 50 3.568 -8.168 -5.771 1.00 16.66 N ATOM 757 CA GLU A 50 4.963 -7.889 -6.025 1.00 16.66 C ATOM 758 C GLU A 50 5.114 -7.669 -7.523 1.00 16.66 C ATOM 759 O GLU A 50 6.117 -8.052 -8.128 1.00 16.66 O ATOM 760 CB GLU A 50 5.830 -9.072 -5.563 1.00 50.00 C ATOM 761 CG GLU A 50 7.030 -8.560 -4.761 1.00 50.00 C ATOM 762 CD GLU A 50 7.846 -7.590 -5.609 1.00 50.00 C ATOM 763 OE1 GLU A 50 8.089 -6.489 -5.147 1.00 50.00 O ATOM 764 OE2 GLU A 50 8.217 -7.964 -6.710 1.00 50.00 O ATOM 0 H GLU A 50 3.088 -8.609 -6.556 1.00 16.66 H new ATOM 0 HA GLU A 50 5.289 -7.006 -5.476 1.00 16.66 H new ATOM 0 HB2 GLU A 50 5.236 -9.751 -4.951 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.175 -9.640 -6.427 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.687 -8.063 -3.854 1.00 50.00 H new ATOM 0 HG3 GLU A 50 7.654 -9.398 -4.449 1.00 50.00 H new ATOM 772 N TYR A 51 4.086 -7.062 -8.113 1.00 16.66 N ATOM 773 CA TYR A 51 4.078 -6.807 -9.536 1.00 16.66 C ATOM 774 C TYR A 51 5.134 -5.801 -9.918 1.00 16.66 C ATOM 775 O TYR A 51 5.463 -4.887 -9.163 1.00 16.66 O ATOM 776 CB TYR A 51 2.728 -6.275 -10.004 1.00 16.66 C ATOM 777 CG TYR A 51 2.917 -5.713 -11.392 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.311 -4.379 -11.548 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.740 -6.528 -12.515 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.524 -3.858 -12.827 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.949 -6.005 -13.796 1.00 16.66 C ATOM 782 CZ TYR A 51 3.341 -4.671 -13.952 1.00 16.66 C ATOM 783 OH TYR A 51 3.550 -4.157 -15.215 1.00 16.66 O ATOM 0 H TYR A 51 3.252 -6.741 -7.621 1.00 16.66 H new ATOM 0 HA TYR A 51 4.282 -7.763 -10.019 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.984 -7.071 -10.011 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.364 -5.504 -9.325 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.450 -3.752 -10.680 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.443 -7.559 -12.394 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.830 -2.829 -12.948 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.808 -6.631 -14.664 1.00 16.66 H new ATOM 0 HH TYR A 51 3.408 -3.187 -15.201 1.00 16.66 H new ATOM 793 N VAL A 52 5.637 -5.981 -11.120 1.00 16.66 N ATOM 794 CA VAL A 52 6.647 -5.093 -11.659 1.00 16.66 C ATOM 795 C VAL A 52 6.358 -4.779 -13.121 1.00 16.66 C ATOM 796 O VAL A 52 5.633 -5.508 -13.794 1.00 16.66 O ATOM 797 CB VAL A 52 8.032 -5.695 -11.512 1.00 50.00 C ATOM 798 CG1 VAL A 52 9.068 -4.612 -11.833 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.211 -6.189 -10.072 1.00 50.00 C ATOM 0 H VAL A 52 5.362 -6.738 -11.746 1.00 16.66 H new ATOM 0 HA VAL A 52 6.617 -4.163 -11.091 1.00 16.66 H new ATOM 0 HB VAL A 52 8.161 -6.536 -12.194 1.00 50.00 H new ATOM 0 HG11 VAL A 52 10.071 -5.027 -11.732 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.922 -4.260 -12.854 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.949 -3.778 -11.141 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.204 -6.623 -9.957 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.100 -5.351 -9.383 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.457 -6.944 -9.850 1.00 50.00 H new ATOM 809 N CYS A 53 6.933 -3.683 -13.600 1.00 16.66 N ATOM 810 CA CYS A 53 6.747 -3.253 -14.950 1.00 16.66 C ATOM 811 C CYS A 53 7.500 -4.166 -15.841 1.00 16.66 C ATOM 812 O CYS A 53 8.387 -4.890 -15.407 1.00 16.66 O ATOM 813 CB CYS A 53 7.263 -1.815 -15.159 1.00 16.66 C ATOM 814 SG CYS A 53 8.233 -1.255 -13.691 1.00 16.66 S ATOM 0 H CYS A 53 7.540 -3.076 -13.049 1.00 16.66 H new ATOM 0 HA CYS A 53 5.681 -3.270 -15.178 1.00 16.66 H new ATOM 0 HB2 CYS A 53 7.887 -1.773 -16.052 1.00 16.66 H new ATOM 0 HB3 CYS A 53 6.422 -1.141 -15.325 1.00 16.66 H new ATOM 819 N PRO A 54 7.186 -4.135 -17.063 1.00 16.66 N ATOM 820 CA PRO A 54 7.867 -4.968 -18.040 1.00 16.66 C ATOM 821 C PRO A 54 9.166 -4.294 -18.458 1.00 16.66 C ATOM 822 O PRO A 54 10.125 -4.947 -18.872 1.00 16.66 O ATOM 823 CB PRO A 54 6.818 -5.037 -19.116 1.00 16.66 C ATOM 824 CG PRO A 54 6.230 -3.680 -19.147 1.00 16.66 C ATOM 825 CD PRO A 54 6.141 -3.288 -17.684 1.00 16.66 C ATOM 0 HA PRO A 54 8.186 -5.959 -17.716 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.254 -5.303 -20.079 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.065 -5.791 -18.888 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.855 -2.986 -19.709 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.248 -3.680 -19.621 1.00 16.66 H new ATOM 0 HD2 PRO A 54 6.337 -2.226 -17.535 1.00 16.66 H new ATOM 0 HD3 PRO A 54 5.154 -3.491 -17.269 1.00 16.66 H new ATOM 833 N GLN A 55 9.187 -2.970 -18.293 1.00 16.66 N ATOM 834 CA GLN A 55 10.369 -2.174 -18.599 1.00 16.66 C ATOM 835 C GLN A 55 11.289 -2.076 -17.377 1.00 16.66 C ATOM 836 O GLN A 55 12.463 -2.434 -17.449 1.00 16.66 O ATOM 837 CB GLN A 55 9.964 -0.764 -19.039 1.00 16.66 C ATOM 838 CG GLN A 55 9.208 -0.827 -20.369 1.00 16.66 C ATOM 839 CD GLN A 55 10.115 -1.382 -21.463 1.00 50.00 C ATOM 840 OE1 GLN A 55 11.223 -0.887 -21.664 1.00 50.00 O ATOM 841 NE2 GLN A 55 9.705 -2.387 -22.188 1.00 50.00 N ATOM 0 H GLN A 55 8.394 -2.428 -17.948 1.00 16.66 H new ATOM 0 HA GLN A 55 10.904 -2.668 -19.410 1.00 16.66 H new ATOM 0 HB2 GLN A 55 9.337 -0.302 -18.276 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.850 -0.138 -19.144 1.00 16.66 H new ATOM 0 HG2 GLN A 55 8.325 -1.457 -20.264 1.00 16.66 H new ATOM 0 HG3 GLN A 55 8.859 0.168 -20.645 1.00 16.66 H new ATOM 0 HE21 GLN A 55 8.786 -2.796 -22.020 1.00 50.00 H new ATOM 0 HE22 GLN A 55 10.304 -2.763 -22.923 1.00 50.00 H new ATOM 850 N CYS A 56 10.753 -1.553 -16.264 1.00 16.66 N ATOM 851 CA CYS A 56 11.556 -1.376 -15.052 1.00 16.66 C ATOM 852 C CYS A 56 11.962 -2.701 -14.401 1.00 16.66 C ATOM 853 O CYS A 56 12.887 -2.731 -13.593 1.00 16.66 O ATOM 854 CB CYS A 56 10.858 -0.438 -14.034 1.00 16.66 C ATOM 855 SG CYS A 56 9.203 -1.052 -13.462 1.00 16.66 S ATOM 0 H CYS A 56 9.782 -1.251 -16.181 1.00 16.66 H new ATOM 0 HA CYS A 56 12.480 -0.896 -15.373 1.00 16.66 H new ATOM 0 HB2 CYS A 56 11.507 -0.310 -13.168 1.00 16.66 H new ATOM 0 HB3 CYS A 56 10.733 0.546 -14.487 1.00 16.66 H new ATOM 0 HG CYS A 56 9.191 -1.123 -12.164 1.00 16.66 H new ATOM 860 N GLN A 57 11.295 -3.796 -14.753 1.00 16.66 N ATOM 861 CA GLN A 57 11.655 -5.091 -14.174 1.00 16.66 C ATOM 862 C GLN A 57 13.140 -5.379 -14.381 1.00 16.66 C ATOM 863 O GLN A 57 13.816 -5.868 -13.474 1.00 16.66 O ATOM 864 CB GLN A 57 10.831 -6.214 -14.810 1.00 25.00 C ATOM 865 CG GLN A 57 11.233 -7.563 -14.206 1.00 25.00 C ATOM 866 CD GLN A 57 10.417 -8.682 -14.842 1.00 50.00 C ATOM 867 OE1 GLN A 57 9.196 -8.569 -14.965 1.00 50.00 O ATOM 868 NE2 GLN A 57 11.020 -9.760 -15.262 1.00 50.00 N ATOM 0 H GLN A 57 10.522 -3.818 -15.418 1.00 16.66 H new ATOM 0 HA GLN A 57 11.442 -5.049 -13.106 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.768 -6.035 -14.646 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.989 -6.227 -15.888 1.00 25.00 H new ATOM 0 HG2 GLN A 57 12.296 -7.740 -14.367 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.071 -7.551 -13.128 1.00 25.00 H new ATOM 0 HE21 GLN A 57 12.031 -9.852 -15.159 1.00 50.00 H new ATOM 0 HE22 GLN A 57 10.481 -10.511 -15.693 1.00 50.00 H new ATOM 877 N SER A 58 13.642 -5.081 -15.577 1.00 25.00 N ATOM 878 CA SER A 58 15.052 -5.323 -15.888 1.00 25.00 C ATOM 879 C SER A 58 15.818 -4.009 -16.034 1.00 25.00 C ATOM 880 O SER A 58 16.924 -3.867 -15.514 1.00 25.00 O ATOM 881 CB SER A 58 15.165 -6.122 -17.185 1.00 50.00 C ATOM 882 OG SER A 58 16.487 -6.629 -17.309 1.00 50.00 O ATOM 0 H SER A 58 13.101 -4.676 -16.341 1.00 25.00 H new ATOM 0 HA SER A 58 15.488 -5.888 -15.064 1.00 25.00 H new ATOM 0 HB2 SER A 58 14.447 -6.942 -17.184 1.00 50.00 H new ATOM 0 HB3 SER A 58 14.924 -5.488 -18.039 1.00 50.00 H new ATOM 0 HG SER A 58 16.563 -7.144 -18.139 1.00 50.00 H new ATOM 888 N THR A 59 15.230 -3.058 -16.752 1.00 50.00 N ATOM 889 CA THR A 59 15.877 -1.768 -16.968 1.00 50.00 C ATOM 890 C THR A 59 15.912 -0.955 -15.678 1.00 50.00 C ATOM 891 O THR A 59 16.684 -0.004 -15.555 1.00 50.00 O ATOM 892 CB THR A 59 15.134 -0.978 -18.047 1.00 50.00 C ATOM 893 OG1 THR A 59 13.859 -0.589 -17.555 1.00 50.00 O ATOM 894 CG2 THR A 59 14.960 -1.846 -19.294 1.00 50.00 C ATOM 0 H THR A 59 14.314 -3.154 -17.191 1.00 50.00 H new ATOM 0 HA THR A 59 16.900 -1.955 -17.294 1.00 50.00 H new ATOM 0 HB THR A 59 15.710 -0.090 -18.306 1.00 50.00 H new ATOM 0 HG1 THR A 59 13.419 -1.361 -17.141 1.00 50.00 H new ATOM 0 HG21 THR A 59 14.430 -1.280 -20.060 1.00 50.00 H new ATOM 0 HG22 THR A 59 15.939 -2.140 -19.672 1.00 50.00 H new ATOM 0 HG23 THR A 59 14.386 -2.737 -19.040 1.00 50.00 H new ATOM 902 N GLU A 60 15.070 -1.330 -14.719 1.00 50.00 N ATOM 903 CA GLU A 60 15.018 -0.619 -13.447 1.00 50.00 C ATOM 904 C GLU A 60 15.063 0.888 -13.678 1.00 50.00 C ATOM 905 O GLU A 60 14.608 1.379 -14.711 1.00 50.00 O ATOM 906 CB GLU A 60 16.193 -1.043 -12.563 1.00 50.00 C ATOM 907 CG GLU A 60 16.104 -2.546 -12.285 1.00 50.00 C ATOM 908 CD GLU A 60 17.222 -2.968 -11.337 1.00 50.00 C ATOM 909 OE1 GLU A 60 17.191 -4.099 -10.884 1.00 50.00 O ATOM 910 OE2 GLU A 60 18.091 -2.152 -11.080 1.00 50.00 O ATOM 0 H GLU A 60 14.421 -2.113 -14.797 1.00 50.00 H new ATOM 0 HA GLU A 60 14.083 -0.870 -12.946 1.00 50.00 H new ATOM 0 HB2 GLU A 60 17.136 -0.808 -13.056 1.00 50.00 H new ATOM 0 HB3 GLU A 60 16.176 -0.487 -11.626 1.00 50.00 H new ATOM 0 HG2 GLU A 60 15.135 -2.787 -11.848 1.00 50.00 H new ATOM 0 HG3 GLU A 60 16.179 -3.102 -13.219 1.00 50.00 H new ATOM 918 N ASP A 61 15.612 1.618 -12.713 1.00 50.00 N ATOM 919 CA ASP A 61 15.706 3.069 -12.830 1.00 50.00 C ATOM 920 C ASP A 61 16.417 3.455 -14.123 1.00 50.00 C ATOM 921 O ASP A 61 16.061 4.441 -14.768 1.00 50.00 O ATOM 922 CB ASP A 61 16.468 3.641 -11.634 1.00 50.00 C ATOM 923 CG ASP A 61 15.650 3.458 -10.359 1.00 50.00 C ATOM 924 OD1 ASP A 61 16.205 3.654 -9.290 1.00 50.00 O ATOM 925 OD2 ASP A 61 14.482 3.124 -10.472 1.00 50.00 O ATOM 0 H ASP A 61 15.995 1.234 -11.849 1.00 50.00 H new ATOM 0 HA ASP A 61 14.697 3.481 -12.846 1.00 50.00 H new ATOM 0 HB2 ASP A 61 17.431 3.141 -11.533 1.00 50.00 H new ATOM 0 HB3 ASP A 61 16.674 4.699 -11.795 1.00 50.00 H new ATOM 931 N ALA A 62 17.423 2.672 -14.497 1.00 50.00 N ATOM 932 CA ALA A 62 18.176 2.941 -15.715 1.00 50.00 C ATOM 933 C ALA A 62 19.204 1.845 -15.964 1.00 50.00 C ATOM 934 O ALA A 62 20.309 1.971 -15.463 1.00 0.00 O ATOM 935 CB ALA A 62 18.884 4.293 -15.601 1.00 50.00 C ATOM 936 OXT ALA A 62 18.872 0.894 -16.653 1.00 0.00 O ATOM 0 H ALA A 62 17.734 1.851 -13.978 1.00 50.00 H new ATOM 0 HA ALA A 62 17.480 2.964 -16.553 1.00 50.00 H new ATOM 0 HB1 ALA A 62 19.445 4.488 -16.515 1.00 50.00 H new ATOM 0 HB2 ALA A 62 18.144 5.080 -15.455 1.00 50.00 H new ATOM 0 HB3 ALA A 62 19.568 4.275 -14.752 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 1.883 -5.047 -3.408 1.00 0.00 N ATOM 944 CA ALA B 1 2.513 -4.192 -4.451 1.00 0.00 C ATOM 945 C ALA B 1 1.677 -2.932 -4.641 1.00 0.00 C ATOM 946 O ALA B 1 0.564 -2.830 -4.127 1.00 0.00 O ATOM 947 CB ALA B 1 2.590 -4.968 -5.769 1.00 0.00 C ATOM 0 H1 ALA B 1 2.469 -5.892 -3.251 1.00 0.00 H new ATOM 0 H2 ALA B 1 1.804 -4.511 -2.520 1.00 0.00 H new ATOM 0 H3 ALA B 1 0.935 -5.337 -3.723 1.00 0.00 H new ATOM 0 HA ALA B 1 3.520 -3.914 -4.140 1.00 0.00 H new ATOM 0 HB1 ALA B 1 3.051 -4.342 -6.533 1.00 0.00 H new ATOM 0 HB2 ALA B 1 3.188 -5.868 -5.627 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.585 -5.247 -6.086 1.00 0.00 H new ATOM 954 N ARG B 2 2.221 -1.975 -5.383 1.00 0.00 N ATOM 955 CA ARG B 2 1.516 -0.728 -5.639 1.00 0.00 C ATOM 956 C ARG B 2 0.595 -0.877 -6.847 1.00 0.00 C ATOM 957 O ARG B 2 0.521 0.004 -7.704 1.00 0.00 O ATOM 958 CB ARG B 2 2.522 0.399 -5.887 1.00 0.00 C ATOM 959 CG ARG B 2 3.277 0.133 -7.188 1.00 0.00 C ATOM 960 CD ARG B 2 4.418 1.137 -7.339 1.00 0.00 C ATOM 961 NE ARG B 2 4.935 1.082 -8.704 1.00 0.00 N ATOM 962 CZ ARG B 2 4.638 2.023 -9.601 1.00 0.00 C ATOM 963 NH1 ARG B 2 3.943 3.071 -9.249 1.00 0.00 N ATOM 964 NH2 ARG B 2 5.051 1.904 -10.830 1.00 0.00 N ATOM 0 H ARG B 2 3.143 -2.039 -5.815 1.00 0.00 H new ATOM 0 HA ARG B 2 0.912 -0.483 -4.766 1.00 0.00 H new ATOM 0 HB2 ARG B 2 2.004 1.357 -5.944 1.00 0.00 H new ATOM 0 HB3 ARG B 2 3.223 0.465 -5.055 1.00 0.00 H new ATOM 0 HG2 ARG B 2 3.672 -0.883 -7.189 1.00 0.00 H new ATOM 0 HG3 ARG B 2 2.597 0.211 -8.036 1.00 0.00 H new ATOM 0 HD2 ARG B 2 4.064 2.143 -7.113 1.00 0.00 H new ATOM 0 HD3 ARG B 2 5.213 0.911 -6.628 1.00 0.00 H new ATOM 0 HE ARG B 2 5.537 0.306 -8.978 1.00 0.00 H new ATOM 0 HH11 ARG B 2 3.625 3.172 -8.285 1.00 0.00 H new ATOM 0 HH12 ARG B 2 3.718 3.789 -9.938 1.00 0.00 H new ATOM 0 HH21 ARG B 2 5.602 1.091 -11.107 1.00 0.00 H new ATOM 0 HH22 ARG B 2 4.824 2.624 -11.516 1.00 0.00 H new ATOM 977 N THR B 3 -0.109 -2.001 -6.911 1.00 0.00 N ATOM 978 CA THR B 3 -1.017 -2.248 -8.022 1.00 0.00 C ATOM 979 C THR B 3 -2.000 -1.096 -8.161 1.00 0.00 C ATOM 980 O THR B 3 -2.511 -0.578 -7.169 1.00 0.00 O ATOM 981 CB THR B 3 -1.799 -3.542 -7.788 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.896 -4.577 -7.429 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.552 -3.931 -9.072 1.00 0.00 C ATOM 0 H THR B 3 -0.069 -2.746 -6.216 1.00 0.00 H new ATOM 0 HA THR B 3 -0.427 -2.338 -8.934 1.00 0.00 H new ATOM 0 HB THR B 3 -2.519 -3.393 -6.984 1.00 0.00 H new ATOM 0 HG1 THR B 3 -1.292 -5.126 -6.720 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.108 -4.853 -8.902 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.245 -3.134 -9.343 1.00 0.00 H new ATOM 0 HG23 THR B 3 -1.838 -4.082 -9.881 1.00 0.00 H new HETATM 991 N M3L B 4 -2.265 -0.705 -9.400 1.00 0.00 N HETATM 992 CA M3L B 4 -3.191 0.378 -9.677 1.00 0.00 C HETATM 993 CB M3L B 4 -2.477 1.444 -10.527 1.00 0.00 C HETATM 994 CG M3L B 4 -2.716 2.837 -9.953 1.00 0.00 C HETATM 995 CD M3L B 4 -2.421 3.897 -11.025 1.00 0.00 C HETATM 996 CE M3L B 4 -3.724 4.283 -11.747 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.449 4.895 -13.096 1.00 0.00 N HETATM 998 C M3L B 4 -4.403 -0.194 -10.414 1.00 0.00 C HETATM 999 O M3L B 4 -4.514 -0.092 -11.632 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -4.676 5.547 -13.577 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -3.090 3.837 -14.083 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -2.381 5.927 -13.005 1.00 0.00 C HETATM 0 HM33 M3L B 4 -2.694 6.716 -12.321 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -1.463 5.469 -12.635 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -2.202 6.353 -13.992 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -2.198 3.311 -13.744 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -3.915 3.131 -14.175 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -2.894 4.295 -15.052 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -5.472 4.807 -13.662 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -4.976 6.323 -12.873 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -4.491 5.995 -14.553 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.747 2.928 -9.612 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -2.078 2.997 -9.084 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -4.349 3.398 -11.869 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -4.285 4.988 -11.134 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -1.974 4.778 -10.565 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -1.697 3.510 -11.743 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -1.407 1.236 -10.558 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -2.840 1.401 -11.554 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.530 0.846 -8.753 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.291 -0.837 -9.664 1.00 0.00 N ATOM 1023 CA GLN B 5 -6.468 -1.467 -10.256 1.00 0.00 C ATOM 1024 C GLN B 5 -7.748 -0.736 -9.884 1.00 0.00 C ATOM 1025 O GLN B 5 -7.768 0.098 -8.977 1.00 0.00 O ATOM 1026 CB GLN B 5 -6.562 -2.914 -9.777 1.00 0.00 C ATOM 1027 CG GLN B 5 -6.799 -2.924 -8.266 1.00 0.00 C ATOM 1028 CD GLN B 5 -6.616 -4.334 -7.719 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -7.563 -5.120 -7.691 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -5.442 -4.704 -7.286 1.00 0.00 N ATOM 0 H GLN B 5 -5.220 -0.936 -8.651 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.358 -1.427 -11.340 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.375 -3.428 -10.289 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -5.644 -3.451 -10.018 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -6.104 -2.242 -7.776 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -7.805 -2.567 -8.045 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -4.660 -4.050 -7.311 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -5.306 -5.647 -6.923 1.00 0.00 H new ATOM 1039 N THR B 6 -8.819 -1.068 -10.600 1.00 0.00 N ATOM 1040 CA THR B 6 -10.121 -0.459 -10.363 1.00 0.00 C ATOM 1041 C THR B 6 -11.152 -1.533 -10.025 1.00 0.00 C ATOM 1042 O THR B 6 -10.979 -2.702 -10.372 1.00 0.00 O ATOM 1043 CB THR B 6 -10.561 0.304 -11.613 1.00 0.00 C ATOM 1044 OG1 THR B 6 -10.820 -0.618 -12.663 1.00 0.00 O ATOM 1045 CG2 THR B 6 -9.453 1.269 -12.039 1.00 0.00 C ATOM 0 H THR B 6 -8.809 -1.758 -11.351 1.00 0.00 H new ATOM 0 HA THR B 6 -10.044 0.231 -9.522 1.00 0.00 H new ATOM 0 HB THR B 6 -11.467 0.869 -11.395 1.00 0.00 H new ATOM 0 HG1 THR B 6 -11.104 -0.130 -13.464 1.00 0.00 H new ATOM 0 HG21 THR B 6 -9.767 1.813 -12.930 1.00 0.00 H new ATOM 0 HG22 THR B 6 -9.256 1.976 -11.233 1.00 0.00 H new ATOM 0 HG23 THR B 6 -8.545 0.707 -12.258 1.00 0.00 H new ATOM 1053 N ALA B 7 -12.222 -1.132 -9.347 1.00 0.00 N ATOM 1054 CA ALA B 7 -13.269 -2.076 -8.967 1.00 0.00 C ATOM 1055 C ALA B 7 -14.073 -2.514 -10.189 1.00 0.00 C ATOM 1056 O ALA B 7 -14.353 -1.714 -11.080 1.00 0.00 O ATOM 1057 CB ALA B 7 -14.204 -1.432 -7.942 1.00 0.00 C ATOM 0 H ALA B 7 -12.387 -0.170 -9.051 1.00 0.00 H new ATOM 0 HA ALA B 7 -12.796 -2.954 -8.528 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -14.983 -2.142 -7.663 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -13.635 -1.151 -7.056 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -14.662 -0.543 -8.375 1.00 0.00 H new ATOM 1063 N ARG B 8 -14.441 -3.793 -10.217 1.00 0.00 N ATOM 1064 CA ARG B 8 -15.216 -4.338 -11.329 1.00 0.00 C ATOM 1065 C ARG B 8 -16.376 -5.187 -10.814 1.00 0.00 C ATOM 1066 O ARG B 8 -16.373 -5.629 -9.664 1.00 0.00 O ATOM 1067 CB ARG B 8 -14.320 -5.190 -12.228 1.00 0.00 C ATOM 1068 CG ARG B 8 -13.293 -4.294 -12.923 1.00 0.00 C ATOM 1069 CD ARG B 8 -12.485 -5.125 -13.920 1.00 0.00 C ATOM 1070 NE ARG B 8 -13.347 -5.590 -15.002 1.00 0.00 N ATOM 1071 CZ ARG B 8 -13.824 -4.749 -15.914 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -13.517 -3.483 -15.859 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -14.599 -5.192 -16.866 1.00 0.00 N ATOM 0 H ARG B 8 -14.216 -4.468 -9.486 1.00 0.00 H new ATOM 0 HA ARG B 8 -15.618 -3.504 -11.904 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -13.812 -5.952 -11.636 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -14.923 -5.713 -12.970 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -13.797 -3.477 -13.439 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -12.629 -3.844 -12.185 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -11.669 -4.527 -14.326 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -12.033 -5.978 -13.413 1.00 0.00 H new ATOM 0 HE ARG B 8 -13.588 -6.579 -15.059 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -12.910 -3.137 -15.116 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -13.884 -2.838 -16.559 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -14.838 -6.183 -16.910 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -14.966 -4.548 -17.566 1.00 0.00 H new ATOM 1086 N LYS B 9 -17.363 -5.409 -11.676 1.00 0.00 N ATOM 1087 CA LYS B 9 -18.526 -6.208 -11.304 1.00 0.00 C ATOM 1088 C LYS B 9 -18.123 -7.652 -11.024 1.00 0.00 C ATOM 1089 O LYS B 9 -16.969 -8.033 -11.217 1.00 0.00 O ATOM 1090 CB LYS B 9 -19.561 -6.182 -12.429 1.00 0.00 C ATOM 1091 CG LYS B 9 -20.172 -4.784 -12.535 1.00 0.00 C ATOM 1092 CD LYS B 9 -21.146 -4.737 -13.717 1.00 0.00 C ATOM 1093 CE LYS B 9 -22.277 -5.747 -13.499 1.00 0.00 C ATOM 1094 NZ LYS B 9 -23.492 -5.300 -14.236 1.00 0.00 N ATOM 0 H LYS B 9 -17.382 -5.050 -12.631 1.00 0.00 H new ATOM 0 HA LYS B 9 -18.957 -5.779 -10.399 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -19.092 -6.457 -13.374 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -20.342 -6.917 -12.235 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -20.693 -4.533 -11.611 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -19.385 -4.042 -12.669 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -21.558 -3.733 -13.821 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -20.618 -4.963 -14.644 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -21.970 -6.733 -13.847 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -22.497 -5.838 -12.435 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -24.260 -5.986 -14.088 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -23.788 -4.367 -13.884 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -23.278 -5.234 -15.252 1.00 0.00 H new ATOM 1107 N SER B 10 -19.086 -8.446 -10.565 1.00 0.00 N ATOM 1108 CA SER B 10 -18.834 -9.849 -10.256 1.00 0.00 C ATOM 1109 C SER B 10 -17.770 -9.981 -9.173 1.00 0.00 C ATOM 1110 O SER B 10 -16.677 -10.494 -9.420 1.00 0.00 O ATOM 1111 CB SER B 10 -18.385 -10.596 -11.513 1.00 0.00 C ATOM 1112 OG SER B 10 -19.444 -10.600 -12.460 1.00 0.00 O ATOM 0 H SER B 10 -20.046 -8.142 -10.399 1.00 0.00 H new ATOM 0 HA SER B 10 -19.762 -10.288 -9.890 1.00 0.00 H new ATOM 0 HB2 SER B 10 -17.503 -10.118 -11.939 1.00 0.00 H new ATOM 0 HB3 SER B 10 -18.103 -11.618 -11.261 1.00 0.00 H new ATOM 0 HG SER B 10 -19.159 -11.076 -13.268 1.00 0.00 H new ATOM 1118 N THR B 11 -18.097 -9.515 -7.971 1.00 0.00 N ATOM 1119 CA THR B 11 -17.166 -9.586 -6.849 1.00 0.00 C ATOM 1120 C THR B 11 -17.882 -10.071 -5.593 1.00 0.00 C ATOM 1121 O THR B 11 -19.104 -9.959 -5.482 1.00 0.00 O ATOM 1122 CB THR B 11 -16.552 -8.207 -6.595 1.00 0.00 C ATOM 1123 OG1 THR B 11 -15.430 -8.341 -5.732 1.00 0.00 O ATOM 1124 CG2 THR B 11 -17.591 -7.289 -5.947 1.00 0.00 C ATOM 0 H THR B 11 -18.995 -9.086 -7.749 1.00 0.00 H new ATOM 0 HA THR B 11 -16.375 -10.294 -7.097 1.00 0.00 H new ATOM 0 HB THR B 11 -16.233 -7.774 -7.543 1.00 0.00 H new ATOM 0 HG1 THR B 11 -15.035 -7.459 -5.570 1.00 0.00 H new ATOM 0 HG21 THR B 11 -17.149 -6.309 -5.768 1.00 0.00 H new ATOM 0 HG22 THR B 11 -18.449 -7.185 -6.611 1.00 0.00 H new ATOM 0 HG23 THR B 11 -17.916 -7.719 -4.999 1.00 0.00 H new ATOM 1132 N GLY B 12 -17.118 -10.614 -4.652 1.00 0.00 N ATOM 1133 CA GLY B 12 -17.696 -11.114 -3.410 1.00 0.00 C ATOM 1134 C GLY B 12 -16.730 -12.055 -2.697 1.00 0.00 C ATOM 1135 O GLY B 12 -16.103 -11.681 -1.707 1.00 0.00 O ATOM 0 H GLY B 12 -16.106 -10.719 -4.724 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -17.943 -10.277 -2.757 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -18.628 -11.637 -3.623 1.00 0.00 H new ATOM 1139 N GLY B 13 -16.615 -13.278 -3.207 1.00 0.00 N ATOM 1140 CA GLY B 13 -15.723 -14.263 -2.605 1.00 0.00 C ATOM 1141 C GLY B 13 -16.341 -14.854 -1.343 1.00 0.00 C ATOM 1142 O GLY B 13 -15.685 -14.945 -0.304 1.00 0.00 O ATOM 0 H GLY B 13 -17.123 -13.608 -4.028 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -15.516 -15.059 -3.321 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -14.768 -13.796 -2.363 1.00 0.00 H new ATOM 1146 N LYS B 14 -17.606 -15.248 -1.436 1.00 0.00 N ATOM 1147 CA LYS B 14 -18.304 -15.822 -0.291 1.00 0.00 C ATOM 1148 C LYS B 14 -17.546 -17.037 0.237 1.00 0.00 C ATOM 1149 O LYS B 14 -17.512 -17.283 1.442 1.00 0.00 O ATOM 1150 CB LYS B 14 -19.728 -16.243 -0.688 1.00 0.00 C ATOM 1151 CG LYS B 14 -20.237 -15.369 -1.845 1.00 0.00 C ATOM 1152 CD LYS B 14 -19.911 -16.044 -3.183 1.00 0.00 C ATOM 1153 CE LYS B 14 -20.309 -15.119 -4.333 1.00 0.00 C ATOM 1154 NZ LYS B 14 -19.528 -13.854 -4.245 1.00 0.00 N ATOM 0 H LYS B 14 -18.166 -15.181 -2.286 1.00 0.00 H new ATOM 0 HA LYS B 14 -18.359 -15.064 0.490 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -19.736 -17.292 -0.984 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -20.395 -16.149 0.169 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -21.313 -15.219 -1.755 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -19.773 -14.384 -1.801 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -18.846 -16.272 -3.237 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -20.444 -16.991 -3.264 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -20.122 -15.608 -5.289 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -21.377 -14.904 -4.288 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -20.180 -13.050 -4.141 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -18.894 -13.894 -3.422 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -18.965 -13.733 -5.111 1.00 0.00 H new ATOM 1167 N ALA B 15 -16.942 -17.791 -0.674 1.00 0.00 N ATOM 1168 CA ALA B 15 -16.187 -18.978 -0.291 1.00 0.00 C ATOM 1169 C ALA B 15 -17.054 -19.917 0.544 1.00 0.00 C ATOM 1170 O ALA B 15 -16.495 -20.663 1.331 1.00 0.00 O ATOM 1171 CB ALA B 15 -14.950 -18.573 0.511 1.00 0.00 C ATOM 1172 OXT ALA B 15 -18.262 -19.873 0.386 1.00 0.00 O ATOM 0 H ALA B 15 -16.960 -17.603 -1.676 1.00 0.00 H new ATOM 0 HA ALA B 15 -15.877 -19.498 -1.197 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -14.391 -19.465 0.793 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -14.318 -17.926 -0.097 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -15.258 -18.038 1.410 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 9.138 -2.180 -13.869 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -0.050 -0.436 -22.661 1.00 0.00 ZN