USER MOD reduce.3.24.130724 H: found=0, std=0, add=602, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 602 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 40 CYS SG : rot -156:sc= 1.21 USER MOD Set 1.2: A 43 CYS SG : rot -97:sc= -1.58 USER MOD Set 1.3: A 70 CYS SG : rot -82:sc= 0.857 USER MOD Set 1.4: A 73 CYS SG : rot -30:sc= 0.00629 USER MOD Set 2.1: A 24 CYS SG : rot -137:sc= -1.9 USER MOD Set 2.2: A 27 CYS SG : rot 180:sc= -0.702 USER MOD Set 2.3: A 29 CYS SG : rot -99:sc= -0.81! USER MOD Set 2.4: A 48 CYS SG : rot -155:sc= 1.09 USER MOD Set 2.5: A 51 CYS SG : rot 106:sc= 1.54 USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.0609 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -165:sc= -0.0587 (180deg=-0.397) USER MOD Single : A 9 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0263) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 11 SER OG : rot -64:sc= 1.03 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -2.53! C(o=-2.5!,f=-3.2!) USER MOD Single : A 25 ASN : amide:sc= -1.82! C(o=-1.8!,f=-5.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.12) USER MOD Single : A 39 HIS :FLIP no HD1:sc= -1.26 F(o=-2.6!,f=-1.3) USER MOD Single : A 42 ASN :FLIP amide:sc= -17.7! C(o=-18!,f=-18!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -61:sc= 1.09 USER MOD Single : A 54 HIS :FLIP no HE2:sc= 0.146 F(o=-0.59,f=0.15) USER MOD Single : A 60 MET CE :methyl -134:sc= -0.625 (180deg=-2.84!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 SER OG : rot -64:sc= 1.07 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 81 ASN : amide:sc=-0.00409 K(o=-0.0041,f=-1.1) USER MOD Single : A 82 MET CE :methyl 154:sc= -0.0377 (180deg=-0.876) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.912 3.256 -18.077 1.00 0.00 N ATOM 2 CA GLY A 1 -15.040 3.217 -16.595 1.00 0.00 C ATOM 3 C GLY A 1 -14.800 4.569 -15.954 1.00 0.00 C ATOM 4 O GLY A 1 -14.888 5.600 -16.621 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.767 2.853 -18.510 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.797 4.241 -18.390 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.082 2.701 -18.369 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.037 2.865 -16.329 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.329 2.496 -16.191 1.00 0.00 H new ATOM 10 N PRO A 2 -14.483 4.592 -14.652 1.00 0.00 N ATOM 11 CA PRO A 2 -14.222 5.834 -13.920 1.00 0.00 C ATOM 12 C PRO A 2 -13.044 6.603 -14.503 1.00 0.00 C ATOM 13 O PRO A 2 -12.115 6.013 -15.055 1.00 0.00 O ATOM 14 CB PRO A 2 -13.907 5.364 -12.494 1.00 0.00 C ATOM 15 CG PRO A 2 -13.548 3.922 -12.630 1.00 0.00 C ATOM 16 CD PRO A 2 -14.348 3.407 -13.791 1.00 0.00 C ATOM 0 HA PRO A 2 -15.068 6.520 -13.970 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -13.085 5.936 -12.063 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -14.766 5.496 -11.837 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.479 3.801 -12.807 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.784 3.373 -11.719 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -13.837 2.592 -14.303 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.319 3.025 -13.475 1.00 0.00 H new ATOM 24 N LEU A 3 -13.089 7.925 -14.382 1.00 0.00 N ATOM 25 CA LEU A 3 -12.025 8.775 -14.900 1.00 0.00 C ATOM 26 C LEU A 3 -10.855 8.833 -13.922 1.00 0.00 C ATOM 27 O LEU A 3 -11.050 8.895 -12.708 1.00 0.00 O ATOM 28 CB LEU A 3 -12.558 10.184 -15.168 1.00 0.00 C ATOM 29 CG LEU A 3 -13.796 10.251 -16.066 1.00 0.00 C ATOM 30 CD1 LEU A 3 -14.163 11.695 -16.367 1.00 0.00 C ATOM 31 CD2 LEU A 3 -13.563 9.478 -17.358 1.00 0.00 C ATOM 0 H LEU A 3 -13.851 8.431 -13.930 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.669 8.347 -15.837 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.795 10.653 -14.213 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.764 10.775 -15.625 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.629 9.790 -15.535 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.045 11.720 -17.006 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.375 12.218 -15.435 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.332 12.183 -16.876 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.454 9.537 -17.983 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.716 9.909 -17.892 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.352 8.434 -17.125 1.00 0.00 H new ATOM 43 N GLY A 4 -9.639 8.811 -14.459 1.00 0.00 N ATOM 44 CA GLY A 4 -8.457 8.859 -13.620 1.00 0.00 C ATOM 45 C GLY A 4 -8.090 10.272 -13.215 1.00 0.00 C ATOM 46 O GLY A 4 -8.796 11.224 -13.550 1.00 0.00 O ATOM 0 H GLY A 4 -9.452 8.761 -15.460 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.626 8.260 -12.725 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.619 8.408 -14.152 1.00 0.00 H new ATOM 50 N SER A 5 -6.982 10.411 -12.493 1.00 0.00 N ATOM 51 CA SER A 5 -6.524 11.720 -12.046 1.00 0.00 C ATOM 52 C SER A 5 -6.016 12.546 -13.225 1.00 0.00 C ATOM 53 O SER A 5 -5.650 11.999 -14.266 1.00 0.00 O ATOM 54 CB SER A 5 -5.421 11.567 -10.998 1.00 0.00 C ATOM 55 OG SER A 5 -4.192 11.205 -11.601 1.00 0.00 O ATOM 0 H SER A 5 -6.387 9.634 -12.206 1.00 0.00 H new ATOM 0 HA SER A 5 -7.369 12.242 -11.596 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.300 12.503 -10.453 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.710 10.809 -10.270 1.00 0.00 H new ATOM 0 HG SER A 5 -3.503 11.115 -10.910 1.00 0.00 H new ATOM 61 N MET A 6 -6.000 13.864 -13.057 1.00 0.00 N ATOM 62 CA MET A 6 -5.541 14.763 -14.111 1.00 0.00 C ATOM 63 C MET A 6 -4.087 14.487 -14.482 1.00 0.00 C ATOM 64 O MET A 6 -3.711 14.566 -15.651 1.00 0.00 O ATOM 65 CB MET A 6 -5.694 16.219 -13.669 1.00 0.00 C ATOM 66 CG MET A 6 -7.139 16.654 -13.492 1.00 0.00 C ATOM 67 SD MET A 6 -8.119 16.434 -14.989 1.00 0.00 S ATOM 68 CE MET A 6 -7.278 17.550 -16.110 1.00 0.00 C ATOM 0 H MET A 6 -6.299 14.334 -12.202 1.00 0.00 H new ATOM 0 HA MET A 6 -6.158 14.585 -14.992 1.00 0.00 H new ATOM 0 HB2 MET A 6 -5.163 16.362 -12.728 1.00 0.00 H new ATOM 0 HB3 MET A 6 -5.217 16.865 -14.406 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.589 16.083 -12.680 1.00 0.00 H new ATOM 0 HG3 MET A 6 -7.165 17.703 -13.196 1.00 0.00 H new ATOM 0 HE1 MET A 6 -7.907 17.732 -16.981 1.00 0.00 H new ATOM 0 HE2 MET A 6 -7.079 18.494 -15.602 1.00 0.00 H new ATOM 0 HE3 MET A 6 -6.336 17.104 -16.429 1.00 0.00 H new ATOM 78 N GLY A 7 -3.272 14.168 -13.483 1.00 0.00 N ATOM 79 CA GLY A 7 -1.869 13.893 -13.732 1.00 0.00 C ATOM 80 C GLY A 7 -1.605 12.427 -14.012 1.00 0.00 C ATOM 81 O GLY A 7 -2.512 11.600 -13.921 1.00 0.00 O ATOM 0 H GLY A 7 -3.557 14.095 -12.506 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.531 14.488 -14.580 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.282 14.206 -12.869 1.00 0.00 H new ATOM 85 N GLU A 8 -0.361 12.104 -14.347 1.00 0.00 N ATOM 86 CA GLU A 8 0.014 10.725 -14.634 1.00 0.00 C ATOM 87 C GLU A 8 0.501 10.020 -13.372 1.00 0.00 C ATOM 88 O GLU A 8 1.118 8.959 -13.441 1.00 0.00 O ATOM 89 CB GLU A 8 1.087 10.673 -15.726 1.00 0.00 C ATOM 90 CG GLU A 8 1.349 9.270 -16.253 1.00 0.00 C ATOM 91 CD GLU A 8 2.461 9.226 -17.283 1.00 0.00 C ATOM 92 OE1 GLU A 8 3.043 10.291 -17.577 1.00 0.00 O ATOM 93 OE2 GLU A 8 2.750 8.125 -17.796 1.00 0.00 O ATOM 0 H GLU A 8 0.402 12.776 -14.426 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.872 10.202 -14.996 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.782 11.313 -16.554 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.016 11.084 -15.331 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.606 8.616 -15.420 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.434 8.877 -16.696 1.00 0.00 H new ATOM 100 N LYS A 9 0.195 10.603 -12.214 1.00 0.00 N ATOM 101 CA LYS A 9 0.582 10.006 -10.943 1.00 0.00 C ATOM 102 C LYS A 9 -0.261 8.761 -10.684 1.00 0.00 C ATOM 103 O LYS A 9 -0.077 8.062 -9.687 1.00 0.00 O ATOM 104 CB LYS A 9 0.402 11.009 -9.799 1.00 0.00 C ATOM 105 CG LYS A 9 1.289 12.238 -9.921 1.00 0.00 C ATOM 106 CD LYS A 9 1.167 13.140 -8.702 1.00 0.00 C ATOM 107 CE LYS A 9 1.990 14.408 -8.865 1.00 0.00 C ATOM 108 NZ LYS A 9 1.379 15.346 -9.847 1.00 0.00 N ATOM 0 H LYS A 9 -0.316 11.482 -12.132 1.00 0.00 H new ATOM 0 HA LYS A 9 1.634 9.726 -10.992 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.640 11.326 -9.765 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.614 10.510 -8.853 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.327 11.928 -10.042 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.017 12.797 -10.816 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.121 13.401 -8.544 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.498 12.601 -7.814 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.086 14.905 -7.900 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.997 14.147 -9.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.893 16.250 -9.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.434 14.935 -10.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.383 15.509 -9.598 1.00 0.00 H new ATOM 122 N GLN A 10 -1.184 8.492 -11.606 1.00 0.00 N ATOM 123 CA GLN A 10 -2.066 7.339 -11.515 1.00 0.00 C ATOM 124 C GLN A 10 -1.288 6.038 -11.674 1.00 0.00 C ATOM 125 O GLN A 10 -0.814 5.716 -12.762 1.00 0.00 O ATOM 126 CB GLN A 10 -3.137 7.443 -12.602 1.00 0.00 C ATOM 127 CG GLN A 10 -3.958 6.177 -12.786 1.00 0.00 C ATOM 128 CD GLN A 10 -4.852 6.242 -14.008 1.00 0.00 C ATOM 129 OE1 GLN A 10 -4.400 6.575 -15.104 1.00 0.00 O ATOM 130 NE2 GLN A 10 -6.130 5.928 -13.828 1.00 0.00 N ATOM 0 H GLN A 10 -1.338 9.068 -12.434 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.533 7.331 -10.530 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.808 8.267 -12.358 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.657 7.693 -13.548 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.288 5.322 -12.874 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.570 6.012 -11.899 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.463 5.657 -12.903 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.778 5.958 -14.615 1.00 0.00 H new ATOM 139 N SER A 11 -1.166 5.296 -10.575 1.00 0.00 N ATOM 140 CA SER A 11 -0.450 4.023 -10.571 1.00 0.00 C ATOM 141 C SER A 11 -0.030 3.649 -9.151 1.00 0.00 C ATOM 142 O SER A 11 1.069 3.143 -8.930 1.00 0.00 O ATOM 143 CB SER A 11 0.782 4.096 -11.478 1.00 0.00 C ATOM 144 OG SER A 11 1.677 3.030 -11.216 1.00 0.00 O ATOM 0 H SER A 11 -1.557 5.558 -9.670 1.00 0.00 H new ATOM 0 HA SER A 11 -1.122 3.254 -10.953 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.470 4.064 -12.522 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.292 5.047 -11.327 1.00 0.00 H new ATOM 0 HG SER A 11 2.029 3.114 -10.305 1.00 0.00 H new ATOM 150 N LYS A 12 -0.916 3.904 -8.192 1.00 0.00 N ATOM 151 CA LYS A 12 -0.638 3.595 -6.795 1.00 0.00 C ATOM 152 C LYS A 12 -1.208 2.233 -6.418 1.00 0.00 C ATOM 153 O LYS A 12 -2.410 1.998 -6.540 1.00 0.00 O ATOM 154 CB LYS A 12 -1.229 4.677 -5.889 1.00 0.00 C ATOM 155 CG LYS A 12 -0.787 4.572 -4.439 1.00 0.00 C ATOM 156 CD LYS A 12 -1.480 5.608 -3.570 1.00 0.00 C ATOM 157 CE LYS A 12 -0.872 5.668 -2.179 1.00 0.00 C ATOM 158 NZ LYS A 12 -0.062 6.902 -1.982 1.00 0.00 N ATOM 0 H LYS A 12 -1.831 4.323 -8.358 1.00 0.00 H new ATOM 0 HA LYS A 12 0.443 3.566 -6.660 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.945 5.656 -6.275 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.317 4.620 -5.933 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.007 3.573 -4.062 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.293 4.706 -4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.407 6.588 -4.042 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.541 5.369 -3.494 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.666 5.632 -1.433 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.244 4.792 -2.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.336 6.906 -1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.711 6.924 -2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.667 7.738 -2.110 1.00 0.00 H new ATOM 172 N GLY A 13 -0.342 1.339 -5.953 1.00 0.00 N ATOM 173 CA GLY A 13 -0.786 0.016 -5.560 1.00 0.00 C ATOM 174 C GLY A 13 -1.289 -0.802 -6.734 1.00 0.00 C ATOM 175 O GLY A 13 -2.382 -1.366 -6.680 1.00 0.00 O ATOM 0 H GLY A 13 0.658 1.507 -5.842 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.038 -0.512 -5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.580 0.108 -4.819 1.00 0.00 H new ATOM 179 N TYR A 14 -0.493 -0.874 -7.797 1.00 0.00 N ATOM 180 CA TYR A 14 -0.879 -1.637 -8.979 1.00 0.00 C ATOM 181 C TYR A 14 -0.718 -3.132 -8.733 1.00 0.00 C ATOM 182 O TYR A 14 0.376 -3.609 -8.435 1.00 0.00 O ATOM 183 CB TYR A 14 -0.043 -1.216 -10.186 1.00 0.00 C ATOM 184 CG TYR A 14 -0.459 -1.892 -11.472 1.00 0.00 C ATOM 185 CD1 TYR A 14 -1.537 -1.418 -12.210 1.00 0.00 C ATOM 186 CD2 TYR A 14 0.223 -3.005 -11.947 1.00 0.00 C ATOM 187 CE1 TYR A 14 -1.923 -2.034 -13.385 1.00 0.00 C ATOM 188 CE2 TYR A 14 -0.157 -3.626 -13.120 1.00 0.00 C ATOM 189 CZ TYR A 14 -1.230 -3.137 -13.835 1.00 0.00 C ATOM 190 OH TYR A 14 -1.612 -3.754 -15.004 1.00 0.00 O ATOM 0 H TYR A 14 0.416 -0.417 -7.864 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.928 -1.428 -9.187 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.119 -0.136 -10.312 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.005 -1.441 -9.989 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.082 -0.554 -11.859 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.064 -3.391 -11.390 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.763 -1.653 -13.947 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.383 -4.491 -13.476 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.020 -4.515 -15.181 1.00 0.00 H new ATOM 200 N TRP A 15 -1.816 -3.863 -8.862 1.00 0.00 N ATOM 201 CA TRP A 15 -1.800 -5.310 -8.656 1.00 0.00 C ATOM 202 C TRP A 15 -1.416 -6.037 -9.939 1.00 0.00 C ATOM 203 O TRP A 15 -2.126 -5.961 -10.941 1.00 0.00 O ATOM 204 CB TRP A 15 -3.168 -5.796 -8.177 1.00 0.00 C ATOM 205 CG TRP A 15 -4.252 -5.619 -9.196 1.00 0.00 C ATOM 206 CD1 TRP A 15 -4.684 -6.545 -10.101 1.00 0.00 C ATOM 207 CD2 TRP A 15 -5.041 -4.444 -9.418 1.00 0.00 C ATOM 208 NE1 TRP A 15 -5.693 -6.019 -10.871 1.00 0.00 N ATOM 209 CE2 TRP A 15 -5.930 -4.731 -10.473 1.00 0.00 C ATOM 210 CE3 TRP A 15 -5.084 -3.176 -8.829 1.00 0.00 C ATOM 211 CZ2 TRP A 15 -6.848 -3.798 -10.948 1.00 0.00 C ATOM 212 CZ3 TRP A 15 -5.997 -2.250 -9.303 1.00 0.00 C ATOM 213 CH2 TRP A 15 -6.868 -2.566 -10.353 1.00 0.00 C ATOM 0 H TRP A 15 -2.729 -3.482 -9.108 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.054 -5.532 -7.893 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.098 -6.851 -7.911 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.440 -5.256 -7.270 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.290 -7.546 -10.198 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.186 -6.509 -11.618 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.416 -2.924 -8.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -7.521 -4.038 -11.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -6.038 -1.268 -8.856 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -7.570 -1.822 -10.700 1.00 0.00 H new ATOM 224 N GLN A 16 -0.303 -6.765 -9.895 1.00 0.00 N ATOM 225 CA GLN A 16 0.158 -7.533 -11.046 1.00 0.00 C ATOM 226 C GLN A 16 -0.539 -8.890 -11.070 1.00 0.00 C ATOM 227 O GLN A 16 -0.540 -9.625 -10.083 1.00 0.00 O ATOM 228 CB GLN A 16 1.678 -7.709 -10.999 1.00 0.00 C ATOM 229 CG GLN A 16 2.261 -8.364 -12.242 1.00 0.00 C ATOM 230 CD GLN A 16 3.774 -8.475 -12.184 1.00 0.00 C ATOM 231 OE1 GLN A 16 4.413 -7.918 -11.292 1.00 0.00 O ATOM 232 NE2 GLN A 16 4.355 -9.194 -13.138 1.00 0.00 N ATOM 0 H GLN A 16 0.296 -6.839 -9.073 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.092 -6.991 -11.958 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.143 -6.733 -10.863 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.938 -8.310 -10.128 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.831 -9.359 -12.361 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.976 -7.786 -13.121 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.787 -9.639 -13.859 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.369 -9.301 -13.150 1.00 0.00 H new ATOM 241 N GLU A 17 -1.163 -9.191 -12.205 1.00 0.00 N ATOM 242 CA GLU A 17 -1.911 -10.432 -12.378 1.00 0.00 C ATOM 243 C GLU A 17 -1.056 -11.678 -12.174 1.00 0.00 C ATOM 244 O GLU A 17 0.157 -11.668 -12.390 1.00 0.00 O ATOM 245 CB GLU A 17 -2.556 -10.472 -13.762 1.00 0.00 C ATOM 246 CG GLU A 17 -3.608 -9.396 -13.974 1.00 0.00 C ATOM 247 CD GLU A 17 -4.759 -9.500 -12.990 1.00 0.00 C ATOM 248 OE1 GLU A 17 -4.911 -10.572 -12.365 1.00 0.00 O ATOM 249 OE2 GLU A 17 -5.506 -8.511 -12.845 1.00 0.00 O ATOM 0 H GLU A 17 -1.165 -8.586 -13.026 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.680 -10.440 -11.606 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.779 -10.363 -14.519 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.013 -11.450 -13.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.142 -8.415 -13.880 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.996 -9.468 -14.990 1.00 0.00 H new ATOM 256 N ASP A 18 -1.723 -12.756 -11.780 1.00 0.00 N ATOM 257 CA ASP A 18 -1.079 -14.048 -11.562 1.00 0.00 C ATOM 258 C ASP A 18 -0.374 -14.534 -12.824 1.00 0.00 C ATOM 259 O ASP A 18 0.742 -15.051 -12.764 1.00 0.00 O ATOM 260 CB ASP A 18 -2.134 -15.076 -11.148 1.00 0.00 C ATOM 261 CG ASP A 18 -3.257 -15.195 -12.160 1.00 0.00 C ATOM 262 OD1 ASP A 18 -3.368 -14.310 -13.033 1.00 0.00 O ATOM 263 OD2 ASP A 18 -4.027 -16.174 -12.077 1.00 0.00 O ATOM 0 H ASP A 18 -2.727 -12.760 -11.602 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.334 -13.930 -10.775 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.659 -16.049 -11.021 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.550 -14.796 -10.180 1.00 0.00 H new ATOM 268 N GLU A 19 -1.041 -14.385 -13.961 1.00 0.00 N ATOM 269 CA GLU A 19 -0.492 -14.828 -15.239 1.00 0.00 C ATOM 270 C GLU A 19 0.741 -14.025 -15.636 1.00 0.00 C ATOM 271 O GLU A 19 1.728 -14.585 -16.115 1.00 0.00 O ATOM 272 CB GLU A 19 -1.552 -14.720 -16.334 1.00 0.00 C ATOM 273 CG GLU A 19 -2.707 -15.693 -16.164 1.00 0.00 C ATOM 274 CD GLU A 19 -3.727 -15.589 -17.282 1.00 0.00 C ATOM 275 OE1 GLU A 19 -3.646 -14.622 -18.071 1.00 0.00 O ATOM 276 OE2 GLU A 19 -4.607 -16.470 -17.369 1.00 0.00 O ATOM 0 H GLU A 19 -1.966 -13.960 -14.026 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.191 -15.869 -15.122 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.944 -13.703 -16.349 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.081 -14.894 -17.302 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.318 -16.710 -16.126 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.199 -15.504 -15.210 1.00 0.00 H new ATOM 283 N ASP A 20 0.691 -12.718 -15.421 1.00 0.00 N ATOM 284 CA ASP A 20 1.821 -11.857 -15.747 1.00 0.00 C ATOM 285 C ASP A 20 2.962 -12.087 -14.761 1.00 0.00 C ATOM 286 O ASP A 20 4.137 -11.944 -15.099 1.00 0.00 O ATOM 287 CB ASP A 20 1.399 -10.387 -15.727 1.00 0.00 C ATOM 288 CG ASP A 20 0.380 -10.065 -16.802 1.00 0.00 C ATOM 289 OD1 ASP A 20 0.206 -10.892 -17.722 1.00 0.00 O ATOM 290 OD2 ASP A 20 -0.245 -8.987 -16.724 1.00 0.00 O ATOM 0 H ASP A 20 -0.114 -12.232 -15.025 1.00 0.00 H new ATOM 0 HA ASP A 20 2.166 -12.107 -16.751 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.981 -10.145 -14.750 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.278 -9.757 -15.863 1.00 0.00 H new ATOM 295 N ALA A 21 2.591 -12.456 -13.539 1.00 0.00 N ATOM 296 CA ALA A 21 3.561 -12.726 -12.484 1.00 0.00 C ATOM 297 C ALA A 21 3.489 -14.186 -12.050 1.00 0.00 C ATOM 298 O ALA A 21 2.998 -14.502 -10.966 1.00 0.00 O ATOM 299 CB ALA A 21 3.322 -11.805 -11.297 1.00 0.00 C ATOM 0 H ALA A 21 1.619 -12.575 -13.254 1.00 0.00 H new ATOM 0 HA ALA A 21 4.560 -12.534 -12.876 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.054 -12.018 -10.518 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.423 -10.767 -11.615 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.318 -11.968 -10.906 1.00 0.00 H new ATOM 305 N PRO A 22 3.981 -15.095 -12.904 1.00 0.00 N ATOM 306 CA PRO A 22 3.981 -16.537 -12.629 1.00 0.00 C ATOM 307 C PRO A 22 5.039 -16.939 -11.612 1.00 0.00 C ATOM 308 O PRO A 22 5.056 -18.068 -11.120 1.00 0.00 O ATOM 309 CB PRO A 22 4.303 -17.145 -13.992 1.00 0.00 C ATOM 310 CG PRO A 22 5.131 -16.110 -14.669 1.00 0.00 C ATOM 311 CD PRO A 22 4.583 -14.784 -14.214 1.00 0.00 C ATOM 0 HA PRO A 22 3.036 -16.871 -12.200 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.846 -18.085 -13.890 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.396 -17.360 -14.556 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.182 -16.212 -14.399 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.069 -16.207 -15.753 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.368 -14.033 -14.127 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.844 -14.393 -14.913 1.00 0.00 H new ATOM 319 N ALA A 23 5.911 -15.995 -11.300 1.00 0.00 N ATOM 320 CA ALA A 23 6.975 -16.222 -10.334 1.00 0.00 C ATOM 321 C ALA A 23 7.097 -15.032 -9.390 1.00 0.00 C ATOM 322 O ALA A 23 6.657 -13.929 -9.714 1.00 0.00 O ATOM 323 CB ALA A 23 8.295 -16.477 -11.044 1.00 0.00 C ATOM 0 H ALA A 23 5.903 -15.058 -11.704 1.00 0.00 H new ATOM 0 HA ALA A 23 6.726 -17.106 -9.746 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.079 -16.645 -10.305 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.202 -17.357 -11.680 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.552 -15.612 -11.656 1.00 0.00 H new ATOM 329 N CYS A 24 7.679 -15.261 -8.219 1.00 0.00 N ATOM 330 CA CYS A 24 7.838 -14.208 -7.225 1.00 0.00 C ATOM 331 C CYS A 24 8.734 -13.087 -7.733 1.00 0.00 C ATOM 332 O CYS A 24 9.874 -13.315 -8.140 1.00 0.00 O ATOM 333 CB CYS A 24 8.420 -14.785 -5.937 1.00 0.00 C ATOM 334 SG CYS A 24 8.150 -13.747 -4.487 1.00 0.00 S ATOM 0 H CYS A 24 8.049 -16.168 -7.935 1.00 0.00 H new ATOM 0 HA CYS A 24 6.851 -13.790 -7.027 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.979 -15.766 -5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.491 -14.937 -6.069 1.00 0.00 H new ATOM 0 HG CYS A 24 9.236 -13.706 -3.774 1.00 0.00 H new ATOM 340 N ASN A 25 8.203 -11.873 -7.690 1.00 0.00 N ATOM 341 CA ASN A 25 8.930 -10.688 -8.125 1.00 0.00 C ATOM 342 C ASN A 25 10.162 -10.440 -7.255 1.00 0.00 C ATOM 343 O ASN A 25 11.116 -9.794 -7.689 1.00 0.00 O ATOM 344 CB ASN A 25 8.004 -9.471 -8.088 1.00 0.00 C ATOM 345 CG ASN A 25 6.882 -9.575 -9.103 1.00 0.00 C ATOM 346 OD1 ASN A 25 5.703 -9.504 -8.756 1.00 0.00 O ATOM 347 ND2 ASN A 25 7.246 -9.745 -10.369 1.00 0.00 N ATOM 0 H ASN A 25 7.259 -11.682 -7.354 1.00 0.00 H new ATOM 0 HA ASN A 25 9.272 -10.853 -9.147 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.580 -9.369 -7.089 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.584 -8.569 -8.281 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.536 -9.822 -11.098 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.235 -9.798 -10.613 1.00 0.00 H new ATOM 354 N GLY A 26 10.123 -10.925 -6.017 1.00 0.00 N ATOM 355 CA GLY A 26 11.229 -10.707 -5.100 1.00 0.00 C ATOM 356 C GLY A 26 12.359 -11.717 -5.217 1.00 0.00 C ATOM 357 O GLY A 26 13.512 -11.334 -5.410 1.00 0.00 O ATOM 0 H GLY A 26 9.347 -11.464 -5.633 1.00 0.00 H new ATOM 0 HA2 GLY A 26 11.633 -9.709 -5.270 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.846 -10.727 -4.080 1.00 0.00 H new ATOM 361 N CYS A 27 12.046 -13.002 -5.067 1.00 0.00 N ATOM 362 CA CYS A 27 13.077 -14.038 -5.125 1.00 0.00 C ATOM 363 C CYS A 27 13.053 -14.826 -6.433 1.00 0.00 C ATOM 364 O CYS A 27 13.895 -15.697 -6.648 1.00 0.00 O ATOM 365 CB CYS A 27 12.934 -14.995 -3.942 1.00 0.00 C ATOM 366 SG CYS A 27 11.418 -15.980 -3.970 1.00 0.00 S ATOM 0 H CYS A 27 11.100 -13.349 -4.906 1.00 0.00 H new ATOM 0 HA CYS A 27 14.038 -13.526 -5.075 1.00 0.00 H new ATOM 0 HB2 CYS A 27 13.792 -15.668 -3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.964 -14.419 -3.017 1.00 0.00 H new ATOM 0 HG CYS A 27 11.388 -16.760 -2.930 1.00 0.00 H new ATOM 372 N GLY A 28 12.110 -14.514 -7.311 1.00 0.00 N ATOM 373 CA GLY A 28 12.039 -15.211 -8.584 1.00 0.00 C ATOM 374 C GLY A 28 11.476 -16.616 -8.472 1.00 0.00 C ATOM 375 O GLY A 28 11.383 -17.327 -9.472 1.00 0.00 O ATOM 0 H GLY A 28 11.398 -13.798 -7.169 1.00 0.00 H new ATOM 0 HA2 GLY A 28 11.421 -14.634 -9.272 1.00 0.00 H new ATOM 0 HA3 GLY A 28 13.037 -15.261 -9.018 1.00 0.00 H new ATOM 379 N CYS A 29 11.084 -17.021 -7.267 1.00 0.00 N ATOM 380 CA CYS A 29 10.519 -18.353 -7.075 1.00 0.00 C ATOM 381 C CYS A 29 9.174 -18.446 -7.785 1.00 0.00 C ATOM 382 O CYS A 29 8.431 -17.471 -7.841 1.00 0.00 O ATOM 383 CB CYS A 29 10.367 -18.677 -5.589 1.00 0.00 C ATOM 384 SG CYS A 29 8.916 -17.932 -4.810 1.00 0.00 S ATOM 0 H CYS A 29 11.146 -16.455 -6.420 1.00 0.00 H new ATOM 0 HA CYS A 29 11.201 -19.086 -7.505 1.00 0.00 H new ATOM 0 HB2 CYS A 29 10.314 -19.759 -5.469 1.00 0.00 H new ATOM 0 HB3 CYS A 29 11.260 -18.341 -5.063 1.00 0.00 H new ATOM 0 HG CYS A 29 9.270 -16.854 -4.175 1.00 0.00 H new ATOM 390 N VAL A 30 8.873 -19.607 -8.351 1.00 0.00 N ATOM 391 CA VAL A 30 7.620 -19.781 -9.085 1.00 0.00 C ATOM 392 C VAL A 30 6.446 -20.127 -8.183 1.00 0.00 C ATOM 393 O VAL A 30 6.586 -20.864 -7.207 1.00 0.00 O ATOM 394 CB VAL A 30 7.723 -20.857 -10.175 1.00 0.00 C ATOM 395 CG1 VAL A 30 8.579 -22.026 -9.711 1.00 0.00 C ATOM 396 CG2 VAL A 30 6.333 -21.326 -10.574 1.00 0.00 C ATOM 0 H VAL A 30 9.468 -20.435 -8.319 1.00 0.00 H new ATOM 0 HA VAL A 30 7.438 -18.810 -9.547 1.00 0.00 H new ATOM 0 HB VAL A 30 8.209 -20.421 -11.048 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.635 -22.773 -10.503 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.582 -21.671 -9.476 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.134 -22.472 -8.822 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.415 -22.089 -11.348 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.826 -21.744 -9.704 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.760 -20.481 -10.957 1.00 0.00 H new ATOM 406 N PHE A 31 5.285 -19.592 -8.535 1.00 0.00 N ATOM 407 CA PHE A 31 4.062 -19.842 -7.778 1.00 0.00 C ATOM 408 C PHE A 31 3.411 -21.146 -8.224 1.00 0.00 C ATOM 409 O PHE A 31 3.291 -21.428 -9.417 1.00 0.00 O ATOM 410 CB PHE A 31 3.081 -18.680 -7.946 1.00 0.00 C ATOM 411 CG PHE A 31 3.601 -17.385 -7.393 1.00 0.00 C ATOM 412 CD1 PHE A 31 3.590 -17.149 -6.029 1.00 0.00 C ATOM 413 CD2 PHE A 31 4.105 -16.408 -8.236 1.00 0.00 C ATOM 414 CE1 PHE A 31 4.077 -15.963 -5.514 1.00 0.00 C ATOM 415 CE2 PHE A 31 4.591 -15.219 -7.726 1.00 0.00 C ATOM 416 CZ PHE A 31 4.578 -14.997 -6.364 1.00 0.00 C ATOM 0 H PHE A 31 5.162 -18.980 -9.342 1.00 0.00 H new ATOM 0 HA PHE A 31 4.326 -19.928 -6.724 1.00 0.00 H new ATOM 0 HB2 PHE A 31 2.857 -18.552 -9.005 1.00 0.00 H new ATOM 0 HB3 PHE A 31 2.143 -18.930 -7.450 1.00 0.00 H new ATOM 0 HD1 PHE A 31 3.196 -17.900 -5.360 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.118 -16.577 -9.303 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.066 -15.792 -4.448 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.981 -14.464 -8.393 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.959 -14.069 -5.964 1.00 0.00 H new ATOM 426 N THR A 32 2.998 -21.935 -7.240 1.00 0.00 N ATOM 427 CA THR A 32 2.358 -23.219 -7.495 1.00 0.00 C ATOM 428 C THR A 32 1.016 -23.315 -6.776 1.00 0.00 C ATOM 429 O THR A 32 0.690 -22.481 -5.931 1.00 0.00 O ATOM 430 CB THR A 32 3.271 -24.366 -7.055 1.00 0.00 C ATOM 431 OG1 THR A 32 3.348 -24.435 -5.643 1.00 0.00 O ATOM 432 CG2 THR A 32 4.682 -24.246 -7.588 1.00 0.00 C ATOM 0 H THR A 32 3.096 -21.706 -6.251 1.00 0.00 H new ATOM 0 HA THR A 32 2.179 -23.298 -8.567 1.00 0.00 H new ATOM 0 HB THR A 32 2.820 -25.268 -7.468 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.935 -25.176 -5.383 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.276 -25.091 -7.239 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.660 -24.244 -8.678 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.128 -23.317 -7.232 1.00 0.00 H new ATOM 440 N THR A 33 0.242 -24.338 -7.119 1.00 0.00 N ATOM 441 CA THR A 33 -1.065 -24.547 -6.510 1.00 0.00 C ATOM 442 C THR A 33 -0.993 -24.441 -4.991 1.00 0.00 C ATOM 443 O THR A 33 -1.845 -23.803 -4.371 1.00 0.00 O ATOM 444 CB THR A 33 -1.623 -25.915 -6.905 1.00 0.00 C ATOM 445 OG1 THR A 33 -1.634 -26.064 -8.313 1.00 0.00 O ATOM 446 CG2 THR A 33 -3.034 -26.145 -6.408 1.00 0.00 C ATOM 0 H THR A 33 0.498 -25.036 -7.817 1.00 0.00 H new ATOM 0 HA THR A 33 -1.730 -23.765 -6.877 1.00 0.00 H new ATOM 0 HB THR A 33 -0.963 -26.646 -6.437 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.993 -26.946 -8.546 1.00 0.00 H new ATOM 0 HG21 THR A 33 -3.373 -27.133 -6.720 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.051 -26.083 -5.320 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.695 -25.385 -6.825 1.00 0.00 H new ATOM 454 N THR A 34 0.014 -25.062 -4.385 1.00 0.00 N ATOM 455 CA THR A 34 0.153 -25.011 -2.934 1.00 0.00 C ATOM 456 C THR A 34 0.433 -23.583 -2.472 1.00 0.00 C ATOM 457 O THR A 34 -0.045 -23.164 -1.418 1.00 0.00 O ATOM 458 CB THR A 34 1.254 -25.958 -2.452 1.00 0.00 C ATOM 459 OG1 THR A 34 1.040 -27.266 -2.951 1.00 0.00 O ATOM 460 CG2 THR A 34 1.343 -26.053 -0.945 1.00 0.00 C ATOM 0 H THR A 34 0.735 -25.598 -4.867 1.00 0.00 H new ATOM 0 HA THR A 34 -0.789 -25.339 -2.494 1.00 0.00 H new ATOM 0 HB THR A 34 2.186 -25.536 -2.829 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.754 -27.858 -2.634 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.143 -26.740 -0.670 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.553 -25.067 -0.530 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.397 -26.420 -0.547 1.00 0.00 H new ATOM 468 N VAL A 35 1.204 -22.837 -3.255 1.00 0.00 N ATOM 469 CA VAL A 35 1.525 -21.464 -2.896 1.00 0.00 C ATOM 470 C VAL A 35 0.477 -20.492 -3.414 1.00 0.00 C ATOM 471 O VAL A 35 0.337 -20.283 -4.619 1.00 0.00 O ATOM 472 CB VAL A 35 2.893 -21.030 -3.450 1.00 0.00 C ATOM 473 CG1 VAL A 35 3.172 -19.575 -3.108 1.00 0.00 C ATOM 474 CG2 VAL A 35 4.001 -21.927 -2.923 1.00 0.00 C ATOM 0 H VAL A 35 1.614 -23.157 -4.133 1.00 0.00 H new ATOM 0 HA VAL A 35 1.549 -21.438 -1.807 1.00 0.00 H new ATOM 0 HB VAL A 35 2.866 -21.129 -4.535 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.144 -19.287 -3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.398 -18.944 -3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.174 -19.450 -2.025 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.958 -21.600 -3.329 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.030 -21.869 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.811 -22.956 -3.227 1.00 0.00 H new ATOM 484 N ARG A 36 -0.236 -19.891 -2.481 1.00 0.00 N ATOM 485 CA ARG A 36 -1.264 -18.912 -2.801 1.00 0.00 C ATOM 486 C ARG A 36 -0.622 -17.601 -3.236 1.00 0.00 C ATOM 487 O ARG A 36 0.471 -17.255 -2.788 1.00 0.00 O ATOM 488 CB ARG A 36 -2.170 -18.681 -1.589 1.00 0.00 C ATOM 489 CG ARG A 36 -2.900 -19.934 -1.134 1.00 0.00 C ATOM 490 CD ARG A 36 -3.893 -20.412 -2.183 1.00 0.00 C ATOM 491 NE ARG A 36 -4.979 -19.456 -2.384 1.00 0.00 N ATOM 492 CZ ARG A 36 -5.981 -19.293 -1.527 1.00 0.00 C ATOM 493 NH1 ARG A 36 -6.033 -20.023 -0.422 1.00 0.00 N ATOM 494 NH2 ARG A 36 -6.931 -18.401 -1.774 1.00 0.00 N ATOM 0 H ARG A 36 -0.122 -20.065 -1.482 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.870 -19.295 -3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.570 -18.299 -0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.902 -17.911 -1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.177 -20.724 -0.929 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.425 -19.732 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.373 -20.574 -3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.308 -21.373 -1.879 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.967 -18.883 -3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.304 -20.710 -0.230 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.802 -19.898 0.236 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.893 -17.838 -2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.699 -18.278 -1.114 1.00 0.00 H new ATOM 508 N ARG A 37 -1.306 -16.877 -4.114 1.00 0.00 N ATOM 509 CA ARG A 37 -0.800 -15.605 -4.611 1.00 0.00 C ATOM 510 C ARG A 37 -1.092 -14.484 -3.623 1.00 0.00 C ATOM 511 O ARG A 37 -2.160 -14.443 -3.012 1.00 0.00 O ATOM 512 CB ARG A 37 -1.418 -15.277 -5.970 1.00 0.00 C ATOM 513 CG ARG A 37 -0.849 -14.020 -6.608 1.00 0.00 C ATOM 514 CD ARG A 37 -1.481 -13.743 -7.961 1.00 0.00 C ATOM 515 NE ARG A 37 -2.918 -13.505 -7.854 1.00 0.00 N ATOM 516 CZ ARG A 37 -3.590 -12.646 -8.615 1.00 0.00 C ATOM 517 NH1 ARG A 37 -2.961 -11.923 -9.530 1.00 0.00 N ATOM 518 NH2 ARG A 37 -4.899 -12.511 -8.457 1.00 0.00 N ATOM 0 H ARG A 37 -2.212 -17.149 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 37 0.280 -15.694 -4.727 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.262 -16.119 -6.644 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.495 -15.159 -5.851 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.015 -13.169 -5.947 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.229 -14.127 -6.725 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.002 -12.875 -8.414 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.302 -14.589 -8.625 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.439 -14.030 -7.152 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.954 -12.023 -9.655 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.484 -11.267 -10.109 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.388 -13.065 -7.754 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.418 -11.853 -9.039 1.00 0.00 H new ATOM 532 N HIS A 38 -0.135 -13.578 -3.470 1.00 0.00 N ATOM 533 CA HIS A 38 -0.288 -12.457 -2.553 1.00 0.00 C ATOM 534 C HIS A 38 0.329 -11.187 -3.129 1.00 0.00 C ATOM 535 O HIS A 38 1.079 -11.236 -4.105 1.00 0.00 O ATOM 536 CB HIS A 38 0.359 -12.783 -1.206 1.00 0.00 C ATOM 537 CG HIS A 38 -0.267 -13.948 -0.503 1.00 0.00 C ATOM 538 ND1 HIS A 38 -1.560 -13.931 -0.022 1.00 0.00 N ATOM 539 CD2 HIS A 38 0.232 -15.169 -0.194 1.00 0.00 C ATOM 540 CE1 HIS A 38 -1.828 -15.090 0.553 1.00 0.00 C ATOM 541 NE2 HIS A 38 -0.758 -15.859 0.461 1.00 0.00 N ATOM 0 H HIS A 38 0.755 -13.598 -3.969 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.355 -12.285 -2.408 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.418 -12.991 -1.362 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.298 -11.906 -0.562 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.224 -15.532 -0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.763 -15.362 1.019 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.680 -16.811 0.819 1.00 0.00 H new ATOM 550 N HIS A 39 0.003 -10.052 -2.528 1.00 0.00 N ATOM 551 CA HIS A 39 0.520 -8.770 -2.994 1.00 0.00 C ATOM 552 C HIS A 39 1.084 -7.943 -1.845 1.00 0.00 C ATOM 553 O HIS A 39 0.573 -7.988 -0.726 1.00 0.00 O ATOM 554 CB HIS A 39 -0.588 -7.979 -3.693 1.00 0.00 C ATOM 555 CG HIS A 39 -1.191 -8.688 -4.866 1.00 0.00 C ATOM 556 ND1 HIS A 39 -2.394 -9.294 -5.013 1.00 0.00 N flip ATOM 557 CD2 HIS A 39 -0.543 -8.831 -6.076 1.00 0.00 C flip ATOM 558 CE1 HIS A 39 -2.449 -9.783 -6.294 1.00 0.00 C flip ATOM 559 NE2 HIS A 39 -1.323 -9.491 -6.916 1.00 0.00 N flip ATOM 0 H HIS A 39 -0.615 -9.991 -1.719 1.00 0.00 H new ATOM 0 HA HIS A 39 1.327 -8.976 -3.697 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.374 -7.758 -2.971 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.184 -7.023 -4.027 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.446 -8.462 -6.302 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.281 -10.321 -6.724 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.093 -9.733 -7.880 1.00 0.00 H new ATOM 568 N CYS A 40 2.113 -7.153 -2.143 1.00 0.00 N ATOM 569 CA CYS A 40 2.727 -6.267 -1.163 1.00 0.00 C ATOM 570 C CYS A 40 2.021 -4.914 -1.233 1.00 0.00 C ATOM 571 O CYS A 40 1.705 -4.426 -2.318 1.00 0.00 O ATOM 572 CB CYS A 40 4.223 -6.117 -1.461 1.00 0.00 C ATOM 573 SG CYS A 40 5.052 -4.856 -0.469 1.00 0.00 S ATOM 0 H CYS A 40 2.542 -7.111 -3.068 1.00 0.00 H new ATOM 0 HA CYS A 40 2.625 -6.680 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.713 -7.076 -1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.349 -5.875 -2.516 1.00 0.00 H new ATOM 0 HG CYS A 40 6.112 -4.439 -1.095 1.00 0.00 H new ATOM 579 N ARG A 41 1.727 -4.337 -0.070 1.00 0.00 N ATOM 580 CA ARG A 41 1.002 -3.069 0.000 1.00 0.00 C ATOM 581 C ARG A 41 1.848 -1.870 -0.432 1.00 0.00 C ATOM 582 O ARG A 41 1.339 -0.752 -0.526 1.00 0.00 O ATOM 583 CB ARG A 41 0.469 -2.857 1.418 1.00 0.00 C ATOM 584 CG ARG A 41 -0.517 -3.931 1.858 1.00 0.00 C ATOM 585 CD ARG A 41 -1.191 -3.569 3.172 1.00 0.00 C ATOM 586 NE ARG A 41 -2.150 -2.480 3.009 1.00 0.00 N ATOM 587 CZ ARG A 41 -3.412 -2.658 2.629 1.00 0.00 C ATOM 588 NH1 ARG A 41 -3.865 -3.879 2.376 1.00 0.00 N ATOM 589 NH2 ARG A 41 -4.223 -1.616 2.503 1.00 0.00 N ATOM 0 H ARG A 41 1.980 -4.727 0.838 1.00 0.00 H new ATOM 0 HA ARG A 41 0.174 -3.134 -0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.307 -2.836 2.114 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -0.017 -1.883 1.474 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.274 -4.069 1.086 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.005 -4.882 1.966 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.701 -4.445 3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.434 -3.280 3.901 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.834 -1.529 3.197 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.245 -4.683 2.473 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.833 -4.014 2.085 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.879 -0.676 2.698 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.190 -1.755 2.211 1.00 0.00 H new ATOM 603 N ASN A 42 3.127 -2.095 -0.700 1.00 0.00 N ATOM 604 CA ASN A 42 4.018 -1.017 -1.126 1.00 0.00 C ATOM 605 C ASN A 42 4.259 -1.041 -2.634 1.00 0.00 C ATOM 606 O ASN A 42 3.802 -0.155 -3.357 1.00 0.00 O ATOM 607 CB ASN A 42 5.355 -1.104 -0.387 1.00 0.00 C ATOM 608 CG ASN A 42 5.359 -0.302 0.894 1.00 0.00 C ATOM 609 OD1 ASN A 42 5.340 -0.998 2.019 1.00 0.00 O flip ATOM 610 ND2 ASN A 42 5.385 0.929 0.871 1.00 0.00 N flip ATOM 0 H ASN A 42 3.573 -3.010 -0.631 1.00 0.00 H new ATOM 0 HA ASN A 42 3.527 -0.076 -0.878 1.00 0.00 H new ATOM 0 HB2 ASN A 42 5.574 -2.147 -0.160 1.00 0.00 H new ATOM 0 HB3 ASN A 42 6.151 -0.746 -1.039 1.00 0.00 H new ATOM 0 HD21 ASN A 42 5.399 1.422 -0.022 1.00 0.00 H new ATOM 0 HD22 ASN A 42 5.393 1.455 1.745 1.00 0.00 H new ATOM 617 N CYS A 43 4.998 -2.040 -3.100 1.00 0.00 N ATOM 618 CA CYS A 43 5.319 -2.152 -4.520 1.00 0.00 C ATOM 619 C CYS A 43 4.126 -2.634 -5.342 1.00 0.00 C ATOM 620 O CYS A 43 4.034 -2.360 -6.539 1.00 0.00 O ATOM 621 CB CYS A 43 6.509 -3.091 -4.721 1.00 0.00 C ATOM 622 SG CYS A 43 6.222 -4.790 -4.167 1.00 0.00 S ATOM 0 H CYS A 43 5.386 -2.783 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 43 5.580 -1.155 -4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.770 -3.106 -5.779 1.00 0.00 H new ATOM 0 HB3 CYS A 43 7.369 -2.688 -4.186 1.00 0.00 H new ATOM 0 HG CYS A 43 6.705 -4.944 -2.970 1.00 0.00 H new ATOM 628 N GLY A 44 3.212 -3.342 -4.691 1.00 0.00 N ATOM 629 CA GLY A 44 2.033 -3.837 -5.381 1.00 0.00 C ATOM 630 C GLY A 44 2.340 -5.007 -6.295 1.00 0.00 C ATOM 631 O GLY A 44 1.592 -5.287 -7.230 1.00 0.00 O ATOM 0 H GLY A 44 3.264 -3.583 -3.701 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.287 -4.141 -4.646 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.593 -3.029 -5.966 1.00 0.00 H new ATOM 635 N TYR A 45 3.440 -5.695 -6.017 1.00 0.00 N ATOM 636 CA TYR A 45 3.847 -6.845 -6.813 1.00 0.00 C ATOM 637 C TYR A 45 3.430 -8.141 -6.131 1.00 0.00 C ATOM 638 O TYR A 45 3.110 -8.155 -4.943 1.00 0.00 O ATOM 639 CB TYR A 45 5.359 -6.843 -7.040 1.00 0.00 C ATOM 640 CG TYR A 45 5.868 -5.619 -7.768 1.00 0.00 C ATOM 641 CD1 TYR A 45 5.220 -5.137 -8.899 1.00 0.00 C ATOM 642 CD2 TYR A 45 7.002 -4.950 -7.326 1.00 0.00 C ATOM 643 CE1 TYR A 45 5.689 -4.022 -9.567 1.00 0.00 C ATOM 644 CE2 TYR A 45 7.477 -3.834 -7.989 1.00 0.00 C ATOM 645 CZ TYR A 45 6.816 -3.374 -9.109 1.00 0.00 C ATOM 646 OH TYR A 45 7.287 -2.267 -9.772 1.00 0.00 O ATOM 0 H TYR A 45 4.068 -5.475 -5.244 1.00 0.00 H new ATOM 0 HA TYR A 45 3.349 -6.776 -7.780 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.861 -6.915 -6.075 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.632 -7.732 -7.609 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.336 -5.642 -9.261 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.522 -5.308 -6.449 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.174 -3.660 -10.445 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.360 -3.325 -7.632 1.00 0.00 H new ATOM 0 HH TYR A 45 8.088 -1.930 -9.318 1.00 0.00 H new ATOM 656 N VAL A 46 3.427 -9.224 -6.895 1.00 0.00 N ATOM 657 CA VAL A 46 3.039 -10.520 -6.358 1.00 0.00 C ATOM 658 C VAL A 46 4.185 -11.150 -5.578 1.00 0.00 C ATOM 659 O VAL A 46 5.306 -11.255 -6.074 1.00 0.00 O ATOM 660 CB VAL A 46 2.587 -11.491 -7.460 1.00 0.00 C ATOM 661 CG1 VAL A 46 2.244 -12.845 -6.861 1.00 0.00 C ATOM 662 CG2 VAL A 46 1.402 -10.920 -8.223 1.00 0.00 C ATOM 0 H VAL A 46 3.687 -9.232 -7.881 1.00 0.00 H new ATOM 0 HA VAL A 46 2.196 -10.340 -5.691 1.00 0.00 H new ATOM 0 HB VAL A 46 3.408 -11.626 -8.164 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.925 -13.523 -7.653 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.122 -13.256 -6.363 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.438 -12.729 -6.137 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.097 -11.622 -8.999 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.572 -10.755 -7.536 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.687 -9.973 -8.682 1.00 0.00 H new ATOM 672 N LEU A 47 3.891 -11.573 -4.356 1.00 0.00 N ATOM 673 CA LEU A 47 4.893 -12.201 -3.504 1.00 0.00 C ATOM 674 C LEU A 47 4.347 -13.473 -2.871 1.00 0.00 C ATOM 675 O LEU A 47 3.197 -13.516 -2.435 1.00 0.00 O ATOM 676 CB LEU A 47 5.331 -11.251 -2.384 1.00 0.00 C ATOM 677 CG LEU A 47 6.158 -10.035 -2.806 1.00 0.00 C ATOM 678 CD1 LEU A 47 7.526 -10.463 -3.307 1.00 0.00 C ATOM 679 CD2 LEU A 47 5.435 -9.219 -3.861 1.00 0.00 C ATOM 0 H LEU A 47 2.967 -11.493 -3.932 1.00 0.00 H new ATOM 0 HA LEU A 47 5.748 -12.443 -4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 47 4.438 -10.895 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.910 -11.823 -1.659 1.00 0.00 H new ATOM 0 HG LEU A 47 6.294 -9.404 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.097 -9.583 -3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 47 8.056 -10.990 -2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 47 7.409 -11.124 -4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.047 -8.362 -4.141 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.255 -9.838 -4.740 1.00 0.00 H new ATOM 0 HD23 LEU A 47 4.483 -8.870 -3.462 1.00 0.00 H new ATOM 691 N CYS A 48 5.189 -14.492 -2.787 1.00 0.00 N ATOM 692 CA CYS A 48 4.798 -15.747 -2.163 1.00 0.00 C ATOM 693 C CYS A 48 4.957 -15.615 -0.657 1.00 0.00 C ATOM 694 O CYS A 48 5.441 -14.590 -0.178 1.00 0.00 O ATOM 695 CB CYS A 48 5.648 -16.907 -2.687 1.00 0.00 C ATOM 696 SG CYS A 48 7.329 -16.952 -2.021 1.00 0.00 S ATOM 0 H CYS A 48 6.145 -14.475 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 48 3.758 -15.961 -2.409 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.149 -17.846 -2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.701 -16.842 -3.774 1.00 0.00 H new ATOM 0 HG CYS A 48 8.109 -17.576 -2.853 1.00 0.00 H new ATOM 702 N GLY A 49 4.556 -16.625 0.101 1.00 0.00 N ATOM 703 CA GLY A 49 4.685 -16.532 1.539 1.00 0.00 C ATOM 704 C GLY A 49 6.091 -16.157 1.963 1.00 0.00 C ATOM 705 O GLY A 49 6.288 -15.205 2.717 1.00 0.00 O ATOM 0 H GLY A 49 4.150 -17.494 -0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.983 -15.790 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.414 -17.487 1.989 1.00 0.00 H new ATOM 709 N ASP A 50 7.071 -16.908 1.471 1.00 0.00 N ATOM 710 CA ASP A 50 8.473 -16.666 1.799 1.00 0.00 C ATOM 711 C ASP A 50 8.900 -15.229 1.518 1.00 0.00 C ATOM 712 O ASP A 50 9.706 -14.657 2.253 1.00 0.00 O ATOM 713 CB ASP A 50 9.377 -17.634 1.037 1.00 0.00 C ATOM 714 CG ASP A 50 9.317 -19.042 1.590 1.00 0.00 C ATOM 715 OD1 ASP A 50 8.672 -19.240 2.641 1.00 0.00 O ATOM 716 OD2 ASP A 50 9.917 -19.948 0.974 1.00 0.00 O ATOM 0 H ASP A 50 6.919 -17.694 0.840 1.00 0.00 H new ATOM 0 HA ASP A 50 8.578 -16.835 2.871 1.00 0.00 H new ATOM 0 HB2 ASP A 50 9.086 -17.647 -0.013 1.00 0.00 H new ATOM 0 HB3 ASP A 50 10.405 -17.275 1.078 1.00 0.00 H new ATOM 721 N CYS A 51 8.365 -14.653 0.449 1.00 0.00 N ATOM 722 CA CYS A 51 8.704 -13.285 0.072 1.00 0.00 C ATOM 723 C CYS A 51 7.732 -12.276 0.676 1.00 0.00 C ATOM 724 O CYS A 51 7.891 -11.069 0.496 1.00 0.00 O ATOM 725 CB CYS A 51 8.730 -13.143 -1.451 1.00 0.00 C ATOM 726 SG CYS A 51 10.354 -13.463 -2.182 1.00 0.00 S ATOM 0 H CYS A 51 7.696 -15.110 -0.171 1.00 0.00 H new ATOM 0 HA CYS A 51 9.696 -13.071 0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.004 -13.831 -1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 51 8.413 -12.135 -1.719 1.00 0.00 H new ATOM 0 HG CYS A 51 10.341 -14.618 -2.779 1.00 0.00 H new ATOM 732 N SER A 52 6.738 -12.771 1.409 1.00 0.00 N ATOM 733 CA SER A 52 5.755 -11.909 2.054 1.00 0.00 C ATOM 734 C SER A 52 5.566 -12.327 3.509 1.00 0.00 C ATOM 735 O SER A 52 4.514 -12.093 4.103 1.00 0.00 O ATOM 736 CB SER A 52 4.417 -11.973 1.313 1.00 0.00 C ATOM 737 OG SER A 52 3.819 -13.250 1.449 1.00 0.00 O ATOM 0 H SER A 52 6.593 -13.768 1.571 1.00 0.00 H new ATOM 0 HA SER A 52 6.121 -10.883 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.744 -11.210 1.704 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.572 -11.751 0.257 1.00 0.00 H new ATOM 0 HG SER A 52 4.406 -13.930 1.057 1.00 0.00 H new ATOM 743 N ARG A 53 6.598 -12.945 4.079 1.00 0.00 N ATOM 744 CA ARG A 53 6.554 -13.389 5.468 1.00 0.00 C ATOM 745 C ARG A 53 6.802 -12.230 6.429 1.00 0.00 C ATOM 746 O ARG A 53 6.417 -12.295 7.596 1.00 0.00 O ATOM 747 CB ARG A 53 7.586 -14.496 5.718 1.00 0.00 C ATOM 748 CG ARG A 53 7.062 -15.900 5.461 1.00 0.00 C ATOM 749 CD ARG A 53 5.957 -16.268 6.437 1.00 0.00 C ATOM 750 NE ARG A 53 5.556 -17.666 6.308 1.00 0.00 N ATOM 751 CZ ARG A 53 4.739 -18.278 7.159 1.00 0.00 C ATOM 752 NH1 ARG A 53 4.235 -17.615 8.190 1.00 0.00 N ATOM 753 NH2 ARG A 53 4.424 -19.553 6.979 1.00 0.00 N ATOM 0 H ARG A 53 7.475 -13.149 3.599 1.00 0.00 H new ATOM 0 HA ARG A 53 5.555 -13.784 5.652 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.453 -14.321 5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.930 -14.431 6.750 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.685 -15.968 4.440 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.879 -16.616 5.548 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.296 -16.081 7.456 1.00 0.00 H new ATOM 0 HD3 ARG A 53 5.093 -15.626 6.265 1.00 0.00 H new ATOM 0 HE ARG A 53 5.923 -18.202 5.522 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.474 -16.634 8.331 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.608 -18.086 8.842 1.00 0.00 H new ATOM 0 HH21 ARG A 53 4.809 -20.066 6.186 1.00 0.00 H new ATOM 0 HH22 ARG A 53 3.797 -20.021 7.633 1.00 0.00 H new ATOM 767 N HIS A 54 7.459 -11.179 5.948 1.00 0.00 N ATOM 768 CA HIS A 54 7.762 -10.030 6.796 1.00 0.00 C ATOM 769 C HIS A 54 6.540 -9.156 7.022 1.00 0.00 C ATOM 770 O HIS A 54 5.538 -9.256 6.312 1.00 0.00 O ATOM 771 CB HIS A 54 8.871 -9.176 6.183 1.00 0.00 C ATOM 772 CG HIS A 54 10.235 -9.784 6.281 1.00 0.00 C ATOM 773 ND1 HIS A 54 11.081 -10.222 5.318 1.00 0.00 N flip ATOM 774 CD2 HIS A 54 10.886 -9.983 7.480 1.00 0.00 C flip ATOM 775 CE1 HIS A 54 12.216 -10.670 5.947 1.00 0.00 C flip ATOM 776 NE2 HIS A 54 12.075 -10.514 7.250 1.00 0.00 N flip ATOM 0 H HIS A 54 7.789 -11.098 4.986 1.00 0.00 H new ATOM 0 HA HIS A 54 8.091 -10.430 7.755 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.639 -8.997 5.133 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.882 -8.204 6.677 1.00 0.00 H new ATOM 0 HD1 HIS A 54 10.907 -10.219 4.313 1.00 0.00 H new ATOM 0 HD2 HIS A 54 10.487 -9.743 8.455 1.00 0.00 H new ATOM 0 HE1 HIS A 54 13.084 -11.083 5.455 1.00 0.00 H new ATOM 785 N ARG A 55 6.651 -8.285 8.012 1.00 0.00 N ATOM 786 CA ARG A 55 5.584 -7.360 8.351 1.00 0.00 C ATOM 787 C ARG A 55 6.168 -5.990 8.691 1.00 0.00 C ATOM 788 O ARG A 55 7.147 -5.891 9.431 1.00 0.00 O ATOM 789 CB ARG A 55 4.762 -7.905 9.520 1.00 0.00 C ATOM 790 CG ARG A 55 4.126 -9.254 9.229 1.00 0.00 C ATOM 791 CD ARG A 55 3.259 -9.724 10.383 1.00 0.00 C ATOM 792 NE ARG A 55 2.863 -11.122 10.238 1.00 0.00 N ATOM 793 CZ ARG A 55 1.899 -11.692 10.954 1.00 0.00 C ATOM 794 NH1 ARG A 55 1.235 -10.983 11.855 1.00 0.00 N ATOM 795 NH2 ARG A 55 1.599 -12.969 10.769 1.00 0.00 N ATOM 0 H ARG A 55 7.480 -8.200 8.600 1.00 0.00 H new ATOM 0 HA ARG A 55 4.923 -7.250 7.491 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.404 -7.995 10.396 1.00 0.00 H new ATOM 0 HB3 ARG A 55 3.980 -7.189 9.771 1.00 0.00 H new ATOM 0 HG2 ARG A 55 3.522 -9.184 8.324 1.00 0.00 H new ATOM 0 HG3 ARG A 55 4.906 -9.990 9.036 1.00 0.00 H new ATOM 0 HD2 ARG A 55 3.802 -9.597 11.319 1.00 0.00 H new ATOM 0 HD3 ARG A 55 2.368 -9.100 10.444 1.00 0.00 H new ATOM 0 HE ARG A 55 3.353 -11.693 9.549 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.463 -9.999 11.999 1.00 0.00 H new ATOM 0 HH12 ARG A 55 0.495 -11.421 12.404 1.00 0.00 H new ATOM 0 HH21 ARG A 55 2.108 -13.517 10.076 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.859 -13.404 11.320 1.00 0.00 H new ATOM 809 N ALA A 56 5.573 -4.944 8.142 1.00 0.00 N ATOM 810 CA ALA A 56 6.056 -3.590 8.389 1.00 0.00 C ATOM 811 C ALA A 56 4.989 -2.544 8.106 1.00 0.00 C ATOM 812 O ALA A 56 4.088 -2.766 7.298 1.00 0.00 O ATOM 813 CB ALA A 56 7.298 -3.316 7.554 1.00 0.00 C ATOM 0 H ALA A 56 4.761 -5.002 7.527 1.00 0.00 H new ATOM 0 HA ALA A 56 6.309 -3.519 9.447 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.650 -2.302 7.747 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.079 -4.028 7.820 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.056 -3.421 6.496 1.00 0.00 H new ATOM 819 N ALA A 57 5.111 -1.387 8.749 1.00 0.00 N ATOM 820 CA ALA A 57 4.172 -0.296 8.536 1.00 0.00 C ATOM 821 C ALA A 57 4.597 0.507 7.317 1.00 0.00 C ATOM 822 O ALA A 57 5.756 0.453 6.906 1.00 0.00 O ATOM 823 CB ALA A 57 4.088 0.594 9.768 1.00 0.00 C ATOM 0 H ALA A 57 5.851 -1.183 9.421 1.00 0.00 H new ATOM 0 HA ALA A 57 3.179 -0.710 8.360 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.380 1.402 9.585 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.753 0.004 10.621 1.00 0.00 H new ATOM 0 HB3 ALA A 57 5.071 1.014 9.981 1.00 0.00 H new ATOM 829 N ILE A 58 3.666 1.250 6.738 1.00 0.00 N ATOM 830 CA ILE A 58 3.956 2.058 5.567 1.00 0.00 C ATOM 831 C ILE A 58 3.391 3.464 5.740 1.00 0.00 C ATOM 832 O ILE A 58 2.359 3.810 5.164 1.00 0.00 O ATOM 833 CB ILE A 58 3.373 1.406 4.303 1.00 0.00 C ATOM 834 CG1 ILE A 58 3.300 -0.114 4.484 1.00 0.00 C ATOM 835 CG2 ILE A 58 4.219 1.760 3.097 1.00 0.00 C ATOM 836 CD1 ILE A 58 2.891 -0.862 3.234 1.00 0.00 C ATOM 0 H ILE A 58 2.701 1.309 7.062 1.00 0.00 H new ATOM 0 HA ILE A 58 5.038 2.125 5.456 1.00 0.00 H new ATOM 0 HB ILE A 58 2.364 1.785 4.139 1.00 0.00 H new ATOM 0 HG12 ILE A 58 4.274 -0.478 4.811 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.591 -0.342 5.280 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.797 1.293 2.207 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.233 2.842 2.967 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.237 1.400 3.248 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.862 -1.931 3.443 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.903 -0.528 2.917 1.00 0.00 H new ATOM 0 HD13 ILE A 58 3.612 -0.667 2.441 1.00 0.00 H new ATOM 848 N PRO A 59 4.057 4.281 6.572 1.00 0.00 N ATOM 849 CA PRO A 59 3.626 5.651 6.877 1.00 0.00 C ATOM 850 C PRO A 59 3.612 6.591 5.677 1.00 0.00 C ATOM 851 O PRO A 59 3.009 7.663 5.740 1.00 0.00 O ATOM 852 CB PRO A 59 4.635 6.129 7.923 1.00 0.00 C ATOM 853 CG PRO A 59 5.820 5.243 7.748 1.00 0.00 C ATOM 854 CD PRO A 59 5.275 3.913 7.310 1.00 0.00 C ATOM 0 HA PRO A 59 2.591 5.655 7.218 1.00 0.00 H new ATOM 0 HB2 PRO A 59 4.898 7.175 7.768 1.00 0.00 H new ATOM 0 HB3 PRO A 59 4.227 6.048 8.931 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.505 5.649 7.004 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.379 5.149 8.679 1.00 0.00 H new ATOM 0 HD2 PRO A 59 5.982 3.375 6.679 1.00 0.00 H new ATOM 0 HD3 PRO A 59 5.052 3.268 8.160 1.00 0.00 H new ATOM 862 N MET A 60 4.241 6.196 4.579 1.00 0.00 N ATOM 863 CA MET A 60 4.240 7.030 3.385 1.00 0.00 C ATOM 864 C MET A 60 2.995 6.725 2.567 1.00 0.00 C ATOM 865 O MET A 60 2.387 7.612 1.966 1.00 0.00 O ATOM 866 CB MET A 60 5.495 6.769 2.549 1.00 0.00 C ATOM 867 CG MET A 60 6.787 7.137 3.261 1.00 0.00 C ATOM 868 SD MET A 60 8.234 6.999 2.192 1.00 0.00 S ATOM 869 CE MET A 60 8.161 5.266 1.745 1.00 0.00 C ATOM 0 H MET A 60 4.751 5.317 4.489 1.00 0.00 H new ATOM 0 HA MET A 60 4.238 8.080 3.679 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.527 5.714 2.277 1.00 0.00 H new ATOM 0 HB3 MET A 60 5.427 7.336 1.620 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.713 8.158 3.635 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.917 6.489 4.127 1.00 0.00 H new ATOM 0 HE1 MET A 60 9.152 4.823 1.844 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.464 4.749 2.405 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.822 5.170 0.713 1.00 0.00 H new ATOM 879 N ARG A 61 2.633 5.451 2.556 1.00 0.00 N ATOM 880 CA ARG A 61 1.468 4.981 1.820 1.00 0.00 C ATOM 881 C ARG A 61 0.191 5.188 2.633 1.00 0.00 C ATOM 882 O ARG A 61 -0.899 4.794 2.215 1.00 0.00 O ATOM 883 CB ARG A 61 1.640 3.501 1.484 1.00 0.00 C ATOM 884 CG ARG A 61 2.984 3.185 0.848 1.00 0.00 C ATOM 885 CD ARG A 61 3.141 3.861 -0.501 1.00 0.00 C ATOM 886 NE ARG A 61 2.238 3.299 -1.498 1.00 0.00 N ATOM 887 CZ ARG A 61 2.365 3.505 -2.804 1.00 0.00 C ATOM 888 NH1 ARG A 61 3.352 4.261 -3.266 1.00 0.00 N ATOM 889 NH2 ARG A 61 1.504 2.954 -3.648 1.00 0.00 N ATOM 0 H ARG A 61 3.136 4.716 3.054 1.00 0.00 H new ATOM 0 HA ARG A 61 1.381 5.557 0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 61 1.529 2.913 2.395 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.843 3.194 0.807 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.786 3.508 1.512 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.085 2.106 0.728 1.00 0.00 H new ATOM 0 HD2 ARG A 61 2.948 4.929 -0.397 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.171 3.755 -0.843 1.00 0.00 H new ATOM 0 HE ARG A 61 1.466 2.716 -1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.015 4.686 -2.618 1.00 0.00 H new ATOM 0 HH12 ARG A 61 3.448 4.418 -4.269 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.744 2.372 -3.294 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.601 3.112 -4.651 1.00 0.00 H new ATOM 903 N GLY A 62 0.342 5.810 3.797 1.00 0.00 N ATOM 904 CA GLY A 62 -0.795 6.069 4.659 1.00 0.00 C ATOM 905 C GLY A 62 -1.011 4.968 5.676 1.00 0.00 C ATOM 906 O GLY A 62 -2.025 4.948 6.374 1.00 0.00 O ATOM 0 H GLY A 62 1.236 6.141 4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.645 7.016 5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.692 6.178 4.050 1.00 0.00 H new ATOM 910 N ILE A 63 -0.056 4.051 5.762 1.00 0.00 N ATOM 911 CA ILE A 63 -0.143 2.943 6.700 1.00 0.00 C ATOM 912 C ILE A 63 0.726 3.218 7.924 1.00 0.00 C ATOM 913 O ILE A 63 1.946 3.059 7.882 1.00 0.00 O ATOM 914 CB ILE A 63 0.304 1.631 6.024 1.00 0.00 C ATOM 915 CG1 ILE A 63 -0.570 1.354 4.798 1.00 0.00 C ATOM 916 CG2 ILE A 63 0.247 0.465 7.002 1.00 0.00 C ATOM 917 CD1 ILE A 63 0.010 0.321 3.860 1.00 0.00 C ATOM 0 H ILE A 63 0.789 4.054 5.191 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.181 2.840 7.018 1.00 0.00 H new ATOM 0 HB ILE A 63 1.339 1.741 5.702 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.552 1.019 5.131 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.720 2.285 4.251 1.00 0.00 H new ATOM 0 HG21 ILE A 63 0.567 -0.448 6.499 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.907 0.665 7.846 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.774 0.342 7.362 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.664 0.177 3.015 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.979 0.663 3.497 1.00 0.00 H new ATOM 0 HD13 ILE A 63 0.134 -0.623 4.390 1.00 0.00 H new ATOM 929 N THR A 64 0.090 3.637 9.013 1.00 0.00 N ATOM 930 CA THR A 64 0.807 3.942 10.246 1.00 0.00 C ATOM 931 C THR A 64 0.971 2.702 11.116 1.00 0.00 C ATOM 932 O THR A 64 1.801 2.679 12.025 1.00 0.00 O ATOM 933 CB THR A 64 0.091 5.048 11.022 1.00 0.00 C ATOM 934 OG1 THR A 64 -1.215 4.643 11.387 1.00 0.00 O ATOM 935 CG2 THR A 64 -0.024 6.342 10.241 1.00 0.00 C ATOM 0 H THR A 64 -0.919 3.773 9.067 1.00 0.00 H new ATOM 0 HA THR A 64 1.803 4.292 9.974 1.00 0.00 H new ATOM 0 HB THR A 64 0.704 5.228 11.905 1.00 0.00 H new ATOM 0 HG1 THR A 64 -1.654 5.365 11.884 1.00 0.00 H new ATOM 0 HG21 THR A 64 -0.541 7.087 10.845 1.00 0.00 H new ATOM 0 HG22 THR A 64 0.973 6.706 9.991 1.00 0.00 H new ATOM 0 HG23 THR A 64 -0.586 6.165 9.324 1.00 0.00 H new ATOM 943 N GLU A 65 0.196 1.664 10.823 1.00 0.00 N ATOM 944 CA GLU A 65 0.280 0.416 11.570 1.00 0.00 C ATOM 945 C GLU A 65 1.041 -0.612 10.744 1.00 0.00 C ATOM 946 O GLU A 65 0.943 -0.622 9.518 1.00 0.00 O ATOM 947 CB GLU A 65 -1.117 -0.109 11.907 1.00 0.00 C ATOM 948 CG GLU A 65 -2.048 0.952 12.474 1.00 0.00 C ATOM 949 CD GLU A 65 -3.047 1.457 11.452 1.00 0.00 C ATOM 950 OE1 GLU A 65 -3.300 0.737 10.463 1.00 0.00 O ATOM 951 OE2 GLU A 65 -3.576 2.572 11.640 1.00 0.00 O ATOM 0 H GLU A 65 -0.497 1.662 10.074 1.00 0.00 H new ATOM 0 HA GLU A 65 0.808 0.597 12.506 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.565 -0.529 11.006 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.026 -0.922 12.627 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.585 0.540 13.329 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.456 1.790 12.843 1.00 0.00 H new ATOM 958 N PRO A 66 1.826 -1.485 11.388 1.00 0.00 N ATOM 959 CA PRO A 66 2.602 -2.492 10.669 1.00 0.00 C ATOM 960 C PRO A 66 1.715 -3.405 9.830 1.00 0.00 C ATOM 961 O PRO A 66 0.813 -4.066 10.345 1.00 0.00 O ATOM 962 CB PRO A 66 3.321 -3.272 11.776 1.00 0.00 C ATOM 963 CG PRO A 66 2.582 -2.942 13.032 1.00 0.00 C ATOM 964 CD PRO A 66 2.029 -1.556 12.840 1.00 0.00 C ATOM 0 HA PRO A 66 3.294 -2.043 9.956 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.302 -4.344 11.578 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.369 -2.979 11.847 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.781 -3.659 13.213 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.246 -2.980 13.896 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.097 -1.413 13.386 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.723 -0.792 13.189 1.00 0.00 H new ATOM 972 N GLU A 67 1.987 -3.429 8.531 1.00 0.00 N ATOM 973 CA GLU A 67 1.232 -4.246 7.592 1.00 0.00 C ATOM 974 C GLU A 67 2.166 -5.153 6.793 1.00 0.00 C ATOM 975 O GLU A 67 3.387 -5.005 6.847 1.00 0.00 O ATOM 976 CB GLU A 67 0.416 -3.354 6.653 1.00 0.00 C ATOM 977 CG GLU A 67 -0.643 -2.529 7.369 1.00 0.00 C ATOM 978 CD GLU A 67 -1.528 -1.756 6.412 1.00 0.00 C ATOM 979 OE1 GLU A 67 -1.218 -1.732 5.204 1.00 0.00 O ATOM 980 OE2 GLU A 67 -2.533 -1.173 6.872 1.00 0.00 O ATOM 0 H GLU A 67 2.735 -2.884 8.101 1.00 0.00 H new ATOM 0 HA GLU A 67 0.546 -4.878 8.156 1.00 0.00 H new ATOM 0 HB2 GLU A 67 1.092 -2.683 6.124 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -0.067 -3.978 5.901 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.262 -3.189 7.977 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.155 -1.832 8.050 1.00 0.00 H new ATOM 987 N ARG A 68 1.587 -6.106 6.073 1.00 0.00 N ATOM 988 CA ARG A 68 2.366 -7.055 5.284 1.00 0.00 C ATOM 989 C ARG A 68 2.981 -6.411 4.043 1.00 0.00 C ATOM 990 O ARG A 68 2.339 -5.644 3.326 1.00 0.00 O ATOM 991 CB ARG A 68 1.495 -8.245 4.890 1.00 0.00 C ATOM 992 CG ARG A 68 0.267 -7.866 4.078 1.00 0.00 C ATOM 993 CD ARG A 68 -0.685 -9.043 3.933 1.00 0.00 C ATOM 994 NE ARG A 68 -1.352 -9.369 5.192 1.00 0.00 N ATOM 995 CZ ARG A 68 -0.862 -10.218 6.092 1.00 0.00 C ATOM 996 NH1 ARG A 68 0.304 -10.814 5.883 1.00 0.00 N ATOM 997 NH2 ARG A 68 -1.536 -10.466 7.206 1.00 0.00 N ATOM 0 H ARG A 68 0.578 -6.243 6.019 1.00 0.00 H new ATOM 0 HA ARG A 68 3.191 -7.399 5.907 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.097 -8.948 4.314 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.175 -8.764 5.794 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -0.249 -7.036 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.574 -7.520 3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -1.434 -8.812 3.176 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -0.133 -9.914 3.580 1.00 0.00 H new ATOM 0 HE ARG A 68 -2.245 -8.919 5.393 1.00 0.00 H new ATOM 0 HH11 ARG A 68 0.829 -10.622 5.030 1.00 0.00 H new ATOM 0 HH12 ARG A 68 0.676 -11.464 6.576 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -2.431 -10.006 7.374 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -1.160 -11.117 7.895 1.00 0.00 H new ATOM 1011 N VAL A 69 4.239 -6.768 3.808 1.00 0.00 N ATOM 1012 CA VAL A 69 5.009 -6.289 2.664 1.00 0.00 C ATOM 1013 C VAL A 69 5.946 -7.382 2.177 1.00 0.00 C ATOM 1014 O VAL A 69 5.966 -8.484 2.728 1.00 0.00 O ATOM 1015 CB VAL A 69 5.859 -5.056 3.016 1.00 0.00 C ATOM 1016 CG1 VAL A 69 4.973 -3.858 3.316 1.00 0.00 C ATOM 1017 CG2 VAL A 69 6.792 -5.369 4.182 1.00 0.00 C ATOM 0 H VAL A 69 4.759 -7.405 4.412 1.00 0.00 H new ATOM 0 HA VAL A 69 4.292 -6.014 1.890 1.00 0.00 H new ATOM 0 HB VAL A 69 6.475 -4.799 2.154 1.00 0.00 H new ATOM 0 HG11 VAL A 69 5.595 -2.998 3.562 1.00 0.00 H new ATOM 0 HG12 VAL A 69 4.365 -3.627 2.441 1.00 0.00 H new ATOM 0 HG13 VAL A 69 4.323 -4.089 4.160 1.00 0.00 H new ATOM 0 HG21 VAL A 69 7.387 -4.487 4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.202 -5.654 5.053 1.00 0.00 H new ATOM 0 HG23 VAL A 69 7.454 -6.190 3.908 1.00 0.00 H new ATOM 1027 N CYS A 70 6.747 -7.068 1.166 1.00 0.00 N ATOM 1028 CA CYS A 70 7.713 -8.012 0.635 1.00 0.00 C ATOM 1029 C CYS A 70 9.076 -7.731 1.254 1.00 0.00 C ATOM 1030 O CYS A 70 9.163 -7.077 2.293 1.00 0.00 O ATOM 1031 CB CYS A 70 7.779 -7.931 -0.891 1.00 0.00 C ATOM 1032 SG CYS A 70 8.897 -6.669 -1.534 1.00 0.00 S ATOM 0 H CYS A 70 6.744 -6.162 0.698 1.00 0.00 H new ATOM 0 HA CYS A 70 7.402 -9.025 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.087 -8.902 -1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 70 6.777 -7.738 -1.274 1.00 0.00 H new ATOM 0 HG CYS A 70 8.296 -5.516 -1.535 1.00 0.00 H new ATOM 1038 N ASP A 71 10.133 -8.233 0.640 1.00 0.00 N ATOM 1039 CA ASP A 71 11.473 -8.024 1.179 1.00 0.00 C ATOM 1040 C ASP A 71 12.062 -6.670 0.774 1.00 0.00 C ATOM 1041 O ASP A 71 12.653 -5.979 1.604 1.00 0.00 O ATOM 1042 CB ASP A 71 12.406 -9.158 0.753 1.00 0.00 C ATOM 1043 CG ASP A 71 11.969 -10.501 1.308 1.00 0.00 C ATOM 1044 OD1 ASP A 71 11.042 -10.525 2.144 1.00 0.00 O ATOM 1045 OD2 ASP A 71 12.554 -11.527 0.904 1.00 0.00 O ATOM 0 H ASP A 71 10.096 -8.781 -0.220 1.00 0.00 H new ATOM 0 HA ASP A 71 11.382 -8.023 2.265 1.00 0.00 H new ATOM 0 HB2 ASP A 71 12.438 -9.210 -0.335 1.00 0.00 H new ATOM 0 HB3 ASP A 71 13.419 -8.939 1.092 1.00 0.00 H new ATOM 1050 N ALA A 72 11.911 -6.291 -0.489 1.00 0.00 N ATOM 1051 CA ALA A 72 12.448 -5.017 -0.964 1.00 0.00 C ATOM 1052 C ALA A 72 11.725 -3.833 -0.329 1.00 0.00 C ATOM 1053 O ALA A 72 12.358 -2.876 0.120 1.00 0.00 O ATOM 1054 CB ALA A 72 12.360 -4.941 -2.479 1.00 0.00 C ATOM 0 H ALA A 72 11.426 -6.840 -1.199 1.00 0.00 H new ATOM 0 HA ALA A 72 13.495 -4.964 -0.666 1.00 0.00 H new ATOM 0 HB1 ALA A 72 12.763 -3.987 -2.819 1.00 0.00 H new ATOM 0 HB2 ALA A 72 12.936 -5.756 -2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 72 11.318 -5.025 -2.788 1.00 0.00 H new ATOM 1060 N CYS A 73 10.402 -3.907 -0.285 1.00 0.00 N ATOM 1061 CA CYS A 73 9.597 -2.846 0.305 1.00 0.00 C ATOM 1062 C CYS A 73 9.893 -2.724 1.790 1.00 0.00 C ATOM 1063 O CYS A 73 10.002 -1.618 2.320 1.00 0.00 O ATOM 1064 CB CYS A 73 8.111 -3.123 0.080 1.00 0.00 C ATOM 1065 SG CYS A 73 7.668 -3.319 -1.659 1.00 0.00 S ATOM 0 H CYS A 73 9.863 -4.692 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 73 9.853 -1.903 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.832 -4.027 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.529 -2.305 0.505 1.00 0.00 H new ATOM 0 HG CYS A 73 8.466 -2.603 -2.394 1.00 0.00 H new ATOM 1071 N TYR A 74 10.046 -3.859 2.458 1.00 0.00 N ATOM 1072 CA TYR A 74 10.356 -3.850 3.877 1.00 0.00 C ATOM 1073 C TYR A 74 11.639 -3.062 4.107 1.00 0.00 C ATOM 1074 O TYR A 74 11.745 -2.281 5.051 1.00 0.00 O ATOM 1075 CB TYR A 74 10.506 -5.280 4.409 1.00 0.00 C ATOM 1076 CG TYR A 74 10.768 -5.349 5.899 1.00 0.00 C ATOM 1077 CD1 TYR A 74 9.723 -5.283 6.813 1.00 0.00 C ATOM 1078 CD2 TYR A 74 12.060 -5.480 6.390 1.00 0.00 C ATOM 1079 CE1 TYR A 74 9.960 -5.345 8.174 1.00 0.00 C ATOM 1080 CE2 TYR A 74 12.306 -5.543 7.750 1.00 0.00 C ATOM 1081 CZ TYR A 74 11.252 -5.475 8.637 1.00 0.00 C ATOM 1082 OH TYR A 74 11.491 -5.537 9.991 1.00 0.00 O ATOM 0 H TYR A 74 9.961 -4.787 2.044 1.00 0.00 H new ATOM 0 HA TYR A 74 9.537 -3.375 4.417 1.00 0.00 H new ATOM 0 HB2 TYR A 74 9.599 -5.840 4.182 1.00 0.00 H new ATOM 0 HB3 TYR A 74 11.324 -5.771 3.882 1.00 0.00 H new ATOM 0 HD1 TYR A 74 8.709 -5.182 6.454 1.00 0.00 H new ATOM 0 HD2 TYR A 74 12.888 -5.534 5.698 1.00 0.00 H new ATOM 0 HE1 TYR A 74 9.137 -5.292 8.871 1.00 0.00 H new ATOM 0 HE2 TYR A 74 13.317 -5.645 8.115 1.00 0.00 H new ATOM 0 HH TYR A 74 12.454 -5.629 10.149 1.00 0.00 H new ATOM 1092 N LEU A 75 12.607 -3.272 3.219 1.00 0.00 N ATOM 1093 CA LEU A 75 13.890 -2.584 3.298 1.00 0.00 C ATOM 1094 C LEU A 75 13.763 -1.105 2.955 1.00 0.00 C ATOM 1095 O LEU A 75 14.239 -0.245 3.695 1.00 0.00 O ATOM 1096 CB LEU A 75 14.897 -3.239 2.355 1.00 0.00 C ATOM 1097 CG LEU A 75 15.708 -4.384 2.962 1.00 0.00 C ATOM 1098 CD1 LEU A 75 16.279 -5.271 1.869 1.00 0.00 C ATOM 1099 CD2 LEU A 75 16.822 -3.838 3.844 1.00 0.00 C ATOM 0 H LEU A 75 12.525 -3.917 2.433 1.00 0.00 H new ATOM 0 HA LEU A 75 14.239 -2.664 4.328 1.00 0.00 H new ATOM 0 HB2 LEU A 75 14.362 -3.616 1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 75 15.588 -2.475 1.999 1.00 0.00 H new ATOM 0 HG LEU A 75 15.043 -4.987 3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 75 16.853 -6.080 2.320 1.00 0.00 H new ATOM 0 HD12 LEU A 75 15.465 -5.690 1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 75 16.930 -4.680 1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 75 17.389 -4.666 4.268 1.00 0.00 H new ATOM 0 HD22 LEU A 75 17.485 -3.212 3.247 1.00 0.00 H new ATOM 0 HD23 LEU A 75 16.390 -3.244 4.650 1.00 0.00 H new ATOM 1111 N ALA A 76 13.135 -0.808 1.819 1.00 0.00 N ATOM 1112 CA ALA A 76 12.979 0.578 1.389 1.00 0.00 C ATOM 1113 C ALA A 76 12.416 1.416 2.523 1.00 0.00 C ATOM 1114 O ALA A 76 12.958 2.472 2.849 1.00 0.00 O ATOM 1115 CB ALA A 76 12.093 0.664 0.155 1.00 0.00 C ATOM 0 H ALA A 76 12.731 -1.499 1.187 1.00 0.00 H new ATOM 0 HA ALA A 76 13.959 0.973 1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 76 11.991 1.706 -0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 76 12.543 0.093 -0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 76 11.109 0.255 0.384 1.00 0.00 H new ATOM 1121 N LEU A 77 11.358 0.930 3.153 1.00 0.00 N ATOM 1122 CA LEU A 77 10.779 1.640 4.281 1.00 0.00 C ATOM 1123 C LEU A 77 11.805 1.667 5.402 1.00 0.00 C ATOM 1124 O LEU A 77 12.007 2.680 6.070 1.00 0.00 O ATOM 1125 CB LEU A 77 9.502 0.949 4.751 1.00 0.00 C ATOM 1126 CG LEU A 77 8.380 0.874 3.712 1.00 0.00 C ATOM 1127 CD1 LEU A 77 7.333 -0.139 4.144 1.00 0.00 C ATOM 1128 CD2 LEU A 77 7.743 2.243 3.504 1.00 0.00 C ATOM 0 H LEU A 77 10.888 0.059 2.907 1.00 0.00 H new ATOM 0 HA LEU A 77 10.519 2.656 3.985 1.00 0.00 H new ATOM 0 HB2 LEU A 77 9.751 -0.064 5.066 1.00 0.00 H new ATOM 0 HB3 LEU A 77 9.127 1.473 5.630 1.00 0.00 H new ATOM 0 HG LEU A 77 8.809 0.552 2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 77 6.540 -0.184 3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 77 7.795 -1.121 4.241 1.00 0.00 H new ATOM 0 HD13 LEU A 77 6.911 0.160 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 77 6.949 2.166 2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 77 7.326 2.597 4.447 1.00 0.00 H new ATOM 0 HD23 LEU A 77 8.499 2.947 3.155 1.00 0.00 H new ATOM 1140 N ARG A 78 12.451 0.521 5.580 1.00 0.00 N ATOM 1141 CA ARG A 78 13.479 0.335 6.597 1.00 0.00 C ATOM 1142 C ARG A 78 14.597 1.364 6.460 1.00 0.00 C ATOM 1143 O ARG A 78 15.348 1.605 7.405 1.00 0.00 O ATOM 1144 CB ARG A 78 14.067 -1.072 6.481 1.00 0.00 C ATOM 1145 CG ARG A 78 15.005 -1.440 7.613 1.00 0.00 C ATOM 1146 CD ARG A 78 15.770 -2.717 7.309 1.00 0.00 C ATOM 1147 NE ARG A 78 16.550 -3.168 8.456 1.00 0.00 N ATOM 1148 CZ ARG A 78 17.678 -2.588 8.853 1.00 0.00 C ATOM 1149 NH1 ARG A 78 18.172 -1.560 8.174 1.00 0.00 N ATOM 1150 NH2 ARG A 78 18.316 -3.039 9.923 1.00 0.00 N ATOM 0 H ARG A 78 12.275 -0.312 5.018 1.00 0.00 H new ATOM 0 HA ARG A 78 13.013 0.468 7.573 1.00 0.00 H new ATOM 0 HB2 ARG A 78 13.252 -1.795 6.448 1.00 0.00 H new ATOM 0 HB3 ARG A 78 14.604 -1.154 5.536 1.00 0.00 H new ATOM 0 HG2 ARG A 78 15.708 -0.625 7.784 1.00 0.00 H new ATOM 0 HG3 ARG A 78 14.435 -1.567 8.533 1.00 0.00 H new ATOM 0 HD2 ARG A 78 15.070 -3.499 7.016 1.00 0.00 H new ATOM 0 HD3 ARG A 78 16.434 -2.550 6.461 1.00 0.00 H new ATOM 0 HE ARG A 78 16.211 -3.973 8.983 1.00 0.00 H new ATOM 0 HH11 ARG A 78 17.686 -1.214 7.347 1.00 0.00 H new ATOM 0 HH12 ARG A 78 19.038 -1.116 8.480 1.00 0.00 H new ATOM 0 HH21 ARG A 78 17.942 -3.832 10.443 1.00 0.00 H new ATOM 0 HH22 ARG A 78 19.182 -2.593 10.226 1.00 0.00 H new ATOM 1164 N SER A 79 14.702 1.973 5.284 1.00 0.00 N ATOM 1165 CA SER A 79 15.733 2.975 5.049 1.00 0.00 C ATOM 1166 C SER A 79 15.579 4.131 6.027 1.00 0.00 C ATOM 1167 O SER A 79 16.555 4.785 6.396 1.00 0.00 O ATOM 1168 CB SER A 79 15.658 3.495 3.611 1.00 0.00 C ATOM 1169 OG SER A 79 14.498 4.285 3.413 1.00 0.00 O ATOM 0 H SER A 79 14.092 1.793 4.486 1.00 0.00 H new ATOM 0 HA SER A 79 16.706 2.508 5.203 1.00 0.00 H new ATOM 0 HB2 SER A 79 16.546 4.086 3.388 1.00 0.00 H new ATOM 0 HB3 SER A 79 15.652 2.654 2.917 1.00 0.00 H new ATOM 0 HG SER A 79 13.700 3.730 3.534 1.00 0.00 H new ATOM 1175 N SER A 80 14.343 4.370 6.450 1.00 0.00 N ATOM 1176 CA SER A 80 14.048 5.441 7.393 1.00 0.00 C ATOM 1177 C SER A 80 13.394 4.883 8.654 1.00 0.00 C ATOM 1178 O SER A 80 12.558 3.981 8.583 1.00 0.00 O ATOM 1179 CB SER A 80 13.134 6.482 6.745 1.00 0.00 C ATOM 1180 OG SER A 80 12.943 7.595 7.599 1.00 0.00 O ATOM 0 H SER A 80 13.527 3.834 6.153 1.00 0.00 H new ATOM 0 HA SER A 80 14.987 5.920 7.672 1.00 0.00 H new ATOM 0 HB2 SER A 80 13.567 6.814 5.801 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.170 6.029 6.511 1.00 0.00 H new ATOM 0 HG SER A 80 12.357 8.247 7.161 1.00 0.00 H new ATOM 1186 N ASN A 81 13.779 5.424 9.805 1.00 0.00 N ATOM 1187 CA ASN A 81 13.230 4.978 11.081 1.00 0.00 C ATOM 1188 C ASN A 81 12.005 5.801 11.467 1.00 0.00 C ATOM 1189 O ASN A 81 11.964 7.011 11.252 1.00 0.00 O ATOM 1190 CB ASN A 81 14.290 5.075 12.180 1.00 0.00 C ATOM 1191 CG ASN A 81 15.437 4.107 11.961 1.00 0.00 C ATOM 1192 OD1 ASN A 81 15.310 3.135 11.218 1.00 0.00 O ATOM 1193 ND2 ASN A 81 16.566 4.372 12.608 1.00 0.00 N ATOM 0 H ASN A 81 14.469 6.172 9.881 1.00 0.00 H new ATOM 0 HA ASN A 81 12.925 3.937 10.970 1.00 0.00 H new ATOM 0 HB2 ASN A 81 14.679 6.093 12.218 1.00 0.00 H new ATOM 0 HB3 ASN A 81 13.828 4.874 13.146 1.00 0.00 H new ATOM 0 HD21 ASN A 81 17.373 3.758 12.499 1.00 0.00 H new ATOM 0 HD22 ASN A 81 16.626 5.190 13.214 1.00 0.00 H new ATOM 1200 N MET A 82 11.008 5.133 12.039 1.00 0.00 N ATOM 1201 CA MET A 82 9.782 5.799 12.456 1.00 0.00 C ATOM 1202 C MET A 82 9.955 6.452 13.822 1.00 0.00 C ATOM 1203 O MET A 82 10.506 5.850 14.744 1.00 0.00 O ATOM 1204 CB MET A 82 8.623 4.800 12.502 1.00 0.00 C ATOM 1205 CG MET A 82 8.256 4.230 11.141 1.00 0.00 C ATOM 1206 SD MET A 82 6.759 3.228 11.192 1.00 0.00 S ATOM 1207 CE MET A 82 5.512 4.492 11.437 1.00 0.00 C ATOM 0 H MET A 82 11.027 4.130 12.224 1.00 0.00 H new ATOM 0 HA MET A 82 9.556 6.576 11.726 1.00 0.00 H new ATOM 0 HB2 MET A 82 8.887 3.981 13.171 1.00 0.00 H new ATOM 0 HB3 MET A 82 7.748 5.291 12.929 1.00 0.00 H new ATOM 0 HG2 MET A 82 8.118 5.048 10.434 1.00 0.00 H new ATOM 0 HG3 MET A 82 9.082 3.624 10.770 1.00 0.00 H new ATOM 0 HE1 MET A 82 4.558 4.143 11.043 1.00 0.00 H new ATOM 0 HE2 MET A 82 5.410 4.701 12.502 1.00 0.00 H new ATOM 0 HE3 MET A 82 5.809 5.402 10.915 1.00 0.00 H new ATOM 1217 N ALA A 83 9.479 7.686 13.946 1.00 0.00 N ATOM 1218 CA ALA A 83 9.577 8.421 15.201 1.00 0.00 C ATOM 1219 C ALA A 83 8.782 7.728 16.299 1.00 0.00 C ATOM 1220 O ALA A 83 7.716 7.166 16.046 1.00 0.00 O ATOM 1221 CB ALA A 83 9.095 9.851 15.015 1.00 0.00 C ATOM 0 H ALA A 83 9.021 8.198 13.192 1.00 0.00 H new ATOM 0 HA ALA A 83 10.624 8.443 15.504 1.00 0.00 H new ATOM 0 HB1 ALA A 83 9.174 10.387 15.961 1.00 0.00 H new ATOM 0 HB2 ALA A 83 9.709 10.347 14.264 1.00 0.00 H new ATOM 0 HB3 ALA A 83 8.055 9.845 14.687 1.00 0.00 H new ATOM 1227 N GLY A 84 9.304 7.769 17.519 1.00 0.00 N ATOM 1228 CA GLY A 84 8.626 7.140 18.635 1.00 0.00 C ATOM 1229 C GLY A 84 9.373 7.317 19.942 1.00 0.00 C ATOM 1230 O GLY A 84 10.558 7.711 19.901 1.00 0.00 O ATOM 1231 OXT GLY A 84 8.773 7.060 21.007 1.00 0.00 O ATOM 0 H GLY A 84 10.185 8.227 17.755 1.00 0.00 H new ATOM 0 HA2 GLY A 84 7.625 7.561 18.732 1.00 0.00 H new ATOM 0 HA3 GLY A 84 8.506 6.076 18.430 1.00 0.00 H new TER 1235 GLY A 84