USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 472 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 16 TYR OH : rot 95:sc= -1.2 USER MOD Set 1.2: A 23 GLN : amide:sc= 0.0545 K(o=-1.1,f=-15!) USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.119 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.017 X(o=-0.017,f=-0.0018) USER MOD Single : A 38 THR OG1 : rot 130:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.00421 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot -18:sc= -2.42! USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0178 K(o=-0.018,f=-0.95) USER MOD Single : A 58 HIS :FLIP no HD1:sc= -1.62 F(o=-3!,f=-1.6) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= -2.11! C(o=-2.1!,f=-2.9!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.724 -2.167 -5.968 1.00 0.00 N ATOM 2 CA GLY A 1 -19.786 -2.141 -7.077 1.00 0.00 C ATOM 3 C GLY A 1 -18.496 -1.416 -6.688 1.00 0.00 C ATOM 4 O GLY A 1 -18.372 -0.920 -5.570 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.923 -3.153 -5.705 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.313 -1.667 -5.154 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.609 -1.699 -6.251 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.555 -3.160 -7.387 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.243 -1.644 -7.933 1.00 0.00 H new ATOM 8 N SER A 2 -17.568 -1.379 -7.633 1.00 0.00 N ATOM 9 CA SER A 2 -16.292 -0.723 -7.404 1.00 0.00 C ATOM 10 C SER A 2 -16.518 0.732 -6.988 1.00 0.00 C ATOM 11 O SER A 2 -17.558 1.314 -7.294 1.00 0.00 O ATOM 12 CB SER A 2 -15.407 -0.787 -8.650 1.00 0.00 C ATOM 13 OG SER A 2 -15.959 -0.046 -9.735 1.00 0.00 O ATOM 0 H SER A 2 -17.675 -1.793 -8.559 1.00 0.00 H new ATOM 0 HA SER A 2 -15.778 -1.249 -6.599 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.417 -0.398 -8.412 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.277 -1.827 -8.950 1.00 0.00 H new ATOM 0 HG SER A 2 -15.364 -0.110 -10.511 1.00 0.00 H new ATOM 19 N SER A 3 -15.528 1.277 -6.297 1.00 0.00 N ATOM 20 CA SER A 3 -15.606 2.653 -5.836 1.00 0.00 C ATOM 21 C SER A 3 -14.225 3.306 -5.903 1.00 0.00 C ATOM 22 O SER A 3 -13.209 2.640 -5.712 1.00 0.00 O ATOM 23 CB SER A 3 -16.159 2.726 -4.411 1.00 0.00 C ATOM 24 OG SER A 3 -17.325 3.542 -4.332 1.00 0.00 O ATOM 0 H SER A 3 -14.667 0.791 -6.045 1.00 0.00 H new ATOM 0 HA SER A 3 -16.289 3.195 -6.490 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.396 1.721 -4.062 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.393 3.123 -3.745 1.00 0.00 H new ATOM 0 HG SER A 3 -17.648 3.562 -3.407 1.00 0.00 H new ATOM 30 N GLY A 4 -14.231 4.603 -6.175 1.00 0.00 N ATOM 31 CA GLY A 4 -12.991 5.354 -6.270 1.00 0.00 C ATOM 32 C GLY A 4 -12.492 5.408 -7.715 1.00 0.00 C ATOM 33 O GLY A 4 -12.614 4.432 -8.455 1.00 0.00 O ATOM 0 H GLY A 4 -15.076 5.153 -6.333 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.145 6.366 -5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.233 4.893 -5.637 1.00 0.00 H new ATOM 37 N SER A 5 -11.939 6.557 -8.074 1.00 0.00 N ATOM 38 CA SER A 5 -11.420 6.750 -9.418 1.00 0.00 C ATOM 39 C SER A 5 -9.891 6.700 -9.401 1.00 0.00 C ATOM 40 O SER A 5 -9.285 5.887 -10.097 1.00 0.00 O ATOM 41 CB SER A 5 -11.900 8.077 -10.008 1.00 0.00 C ATOM 42 OG SER A 5 -13.322 8.181 -10.002 1.00 0.00 O ATOM 0 H SER A 5 -11.839 7.364 -7.458 1.00 0.00 H new ATOM 0 HA SER A 5 -11.797 5.945 -10.049 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.474 8.902 -9.438 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.534 8.173 -11.030 1.00 0.00 H new ATOM 0 HG SER A 5 -13.589 9.043 -10.385 1.00 0.00 H new ATOM 48 N SER A 6 -9.310 7.579 -8.597 1.00 0.00 N ATOM 49 CA SER A 6 -7.864 7.645 -8.480 1.00 0.00 C ATOM 50 C SER A 6 -7.387 6.719 -7.359 1.00 0.00 C ATOM 51 O SER A 6 -8.158 6.370 -6.467 1.00 0.00 O ATOM 52 CB SER A 6 -7.397 9.078 -8.220 1.00 0.00 C ATOM 53 OG SER A 6 -6.218 9.398 -8.955 1.00 0.00 O ATOM 0 H SER A 6 -9.815 8.251 -8.020 1.00 0.00 H new ATOM 0 HA SER A 6 -7.429 7.316 -9.424 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.192 9.773 -8.490 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.207 9.210 -7.155 1.00 0.00 H new ATOM 0 HG SER A 6 -5.953 10.322 -8.763 1.00 0.00 H new ATOM 59 N GLY A 7 -6.117 6.348 -7.441 1.00 0.00 N ATOM 60 CA GLY A 7 -5.528 5.470 -6.444 1.00 0.00 C ATOM 61 C GLY A 7 -4.544 6.233 -5.555 1.00 0.00 C ATOM 62 O GLY A 7 -4.318 7.425 -5.754 1.00 0.00 O ATOM 0 H GLY A 7 -5.480 6.640 -8.182 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.315 5.032 -5.830 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.014 4.646 -6.938 1.00 0.00 H new ATOM 66 N GLU A 8 -3.986 5.513 -4.592 1.00 0.00 N ATOM 67 CA GLU A 8 -3.032 6.107 -3.671 1.00 0.00 C ATOM 68 C GLU A 8 -1.695 5.366 -3.741 1.00 0.00 C ATOM 69 O GLU A 8 -1.663 4.136 -3.751 1.00 0.00 O ATOM 70 CB GLU A 8 -3.580 6.116 -2.243 1.00 0.00 C ATOM 71 CG GLU A 8 -4.556 7.276 -2.038 1.00 0.00 C ATOM 72 CD GLU A 8 -5.608 6.928 -0.983 1.00 0.00 C ATOM 73 OE1 GLU A 8 -5.194 6.655 0.164 1.00 0.00 O ATOM 74 OE2 GLU A 8 -6.804 6.941 -1.348 1.00 0.00 O ATOM 0 H GLU A 8 -4.176 4.524 -4.430 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.867 7.143 -3.968 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.084 5.172 -2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.756 6.199 -1.534 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.008 8.167 -1.730 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.047 7.514 -2.982 1.00 0.00 H new ATOM 81 N GLU A 9 -0.624 6.144 -3.787 1.00 0.00 N ATOM 82 CA GLU A 9 0.711 5.577 -3.855 1.00 0.00 C ATOM 83 C GLU A 9 1.277 5.380 -2.447 1.00 0.00 C ATOM 84 O GLU A 9 1.456 6.346 -1.706 1.00 0.00 O ATOM 85 CB GLU A 9 1.637 6.454 -4.701 1.00 0.00 C ATOM 86 CG GLU A 9 2.011 5.754 -6.009 1.00 0.00 C ATOM 87 CD GLU A 9 1.826 6.691 -7.204 1.00 0.00 C ATOM 88 OE1 GLU A 9 0.668 7.104 -7.428 1.00 0.00 O ATOM 89 OE2 GLU A 9 2.848 6.973 -7.867 1.00 0.00 O ATOM 0 H GLU A 9 -0.654 7.164 -3.778 1.00 0.00 H new ATOM 0 HA GLU A 9 0.646 4.602 -4.339 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.146 7.402 -4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.541 6.685 -4.137 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.047 5.418 -5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.393 4.866 -6.140 1.00 0.00 H new ATOM 96 N PHE A 10 1.543 4.124 -2.121 1.00 0.00 N ATOM 97 CA PHE A 10 2.085 3.789 -0.815 1.00 0.00 C ATOM 98 C PHE A 10 3.488 3.192 -0.940 1.00 0.00 C ATOM 99 O PHE A 10 3.892 2.769 -2.022 1.00 0.00 O ATOM 100 CB PHE A 10 1.152 2.744 -0.198 1.00 0.00 C ATOM 101 CG PHE A 10 -0.037 3.341 0.557 1.00 0.00 C ATOM 102 CD1 PHE A 10 -1.052 3.932 -0.129 1.00 0.00 C ATOM 103 CD2 PHE A 10 -0.079 3.280 1.915 1.00 0.00 C ATOM 104 CE1 PHE A 10 -2.155 4.485 0.572 1.00 0.00 C ATOM 105 CE2 PHE A 10 -1.183 3.833 2.617 1.00 0.00 C ATOM 106 CZ PHE A 10 -2.198 4.424 1.930 1.00 0.00 C ATOM 0 H PHE A 10 1.393 3.326 -2.738 1.00 0.00 H new ATOM 0 HA PHE A 10 2.155 4.686 -0.200 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.778 2.094 -0.989 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.726 2.118 0.485 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.018 3.980 -1.207 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.727 2.811 2.460 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.961 4.954 0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.217 3.784 3.695 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.038 4.845 2.463 1.00 0.00 H new ATOM 116 N VAL A 11 4.192 3.176 0.182 1.00 0.00 N ATOM 117 CA VAL A 11 5.542 2.638 0.211 1.00 0.00 C ATOM 118 C VAL A 11 5.624 1.537 1.270 1.00 0.00 C ATOM 119 O VAL A 11 5.103 1.692 2.374 1.00 0.00 O ATOM 120 CB VAL A 11 6.550 3.765 0.441 1.00 0.00 C ATOM 121 CG1 VAL A 11 7.795 3.248 1.165 1.00 0.00 C ATOM 122 CG2 VAL A 11 6.924 4.444 -0.878 1.00 0.00 C ATOM 0 H VAL A 11 3.853 3.527 1.078 1.00 0.00 H new ATOM 0 HA VAL A 11 5.794 2.186 -0.748 1.00 0.00 H new ATOM 0 HB VAL A 11 6.078 4.512 1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.495 4.069 1.316 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.508 2.833 2.131 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.270 2.472 0.564 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.642 5.241 -0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.368 3.711 -1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 11 6.029 4.864 -1.337 1.00 0.00 H new ATOM 132 N ALA A 12 6.282 0.449 0.897 1.00 0.00 N ATOM 133 CA ALA A 12 6.439 -0.678 1.801 1.00 0.00 C ATOM 134 C ALA A 12 7.412 -0.298 2.918 1.00 0.00 C ATOM 135 O ALA A 12 8.579 -0.006 2.658 1.00 0.00 O ATOM 136 CB ALA A 12 6.906 -1.903 1.013 1.00 0.00 C ATOM 0 H ALA A 12 6.713 0.324 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 12 5.487 -0.933 2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.024 -2.748 1.691 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.166 -2.149 0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.861 -1.686 0.535 1.00 0.00 H new ATOM 142 N ILE A 13 6.897 -0.313 4.139 1.00 0.00 N ATOM 143 CA ILE A 13 7.707 0.026 5.297 1.00 0.00 C ATOM 144 C ILE A 13 8.794 -1.034 5.482 1.00 0.00 C ATOM 145 O ILE A 13 9.777 -0.804 6.186 1.00 0.00 O ATOM 146 CB ILE A 13 6.822 0.222 6.530 1.00 0.00 C ATOM 147 CG1 ILE A 13 5.946 -1.008 6.777 1.00 0.00 C ATOM 148 CG2 ILE A 13 5.992 1.502 6.412 1.00 0.00 C ATOM 149 CD1 ILE A 13 5.814 -1.295 8.275 1.00 0.00 C ATOM 0 H ILE A 13 5.929 -0.555 4.351 1.00 0.00 H new ATOM 0 HA ILE A 13 8.214 0.978 5.142 1.00 0.00 H new ATOM 0 HB ILE A 13 7.469 0.337 7.400 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.958 -0.848 6.345 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.377 -1.873 6.274 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.372 1.617 7.301 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.658 2.360 6.320 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.354 1.442 5.530 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.187 -2.174 8.423 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.801 -1.478 8.699 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.360 -0.437 8.771 1.00 0.00 H new ATOM 161 N ALA A 14 8.582 -2.173 4.839 1.00 0.00 N ATOM 162 CA ALA A 14 9.531 -3.269 4.924 1.00 0.00 C ATOM 163 C ALA A 14 9.253 -4.267 3.799 1.00 0.00 C ATOM 164 O ALA A 14 8.141 -4.327 3.277 1.00 0.00 O ATOM 165 CB ALA A 14 9.446 -3.913 6.309 1.00 0.00 C ATOM 0 H ALA A 14 7.766 -2.360 4.256 1.00 0.00 H new ATOM 0 HA ALA A 14 10.550 -2.904 4.797 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.158 -4.736 6.372 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.681 -3.170 7.071 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.438 -4.293 6.472 1.00 0.00 H new ATOM 171 N ASP A 15 10.283 -5.028 3.457 1.00 0.00 N ATOM 172 CA ASP A 15 10.164 -6.021 2.404 1.00 0.00 C ATOM 173 C ASP A 15 9.124 -7.067 2.810 1.00 0.00 C ATOM 174 O ASP A 15 9.020 -7.420 3.984 1.00 0.00 O ATOM 175 CB ASP A 15 11.494 -6.741 2.172 1.00 0.00 C ATOM 176 CG ASP A 15 11.798 -7.870 3.159 1.00 0.00 C ATOM 177 OD1 ASP A 15 11.416 -7.711 4.338 1.00 0.00 O ATOM 178 OD2 ASP A 15 12.406 -8.866 2.711 1.00 0.00 O ATOM 0 H ASP A 15 11.204 -4.976 3.892 1.00 0.00 H new ATOM 0 HA ASP A 15 9.868 -5.508 1.489 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.497 -7.151 1.162 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.300 -6.009 2.221 1.00 0.00 H new ATOM 183 N TYR A 16 8.381 -7.533 1.817 1.00 0.00 N ATOM 184 CA TYR A 16 7.353 -8.532 2.057 1.00 0.00 C ATOM 185 C TYR A 16 7.438 -9.663 1.030 1.00 0.00 C ATOM 186 O TYR A 16 7.898 -9.455 -0.091 1.00 0.00 O ATOM 187 CB TYR A 16 6.015 -7.808 1.892 1.00 0.00 C ATOM 188 CG TYR A 16 4.821 -8.745 1.697 1.00 0.00 C ATOM 189 CD1 TYR A 16 4.488 -9.183 0.432 1.00 0.00 C ATOM 190 CD2 TYR A 16 4.078 -9.151 2.787 1.00 0.00 C ATOM 191 CE1 TYR A 16 3.364 -10.064 0.248 1.00 0.00 C ATOM 192 CE2 TYR A 16 2.954 -10.032 2.603 1.00 0.00 C ATOM 193 CZ TYR A 16 2.652 -10.445 1.343 1.00 0.00 C ATOM 194 OH TYR A 16 1.590 -11.278 1.170 1.00 0.00 O ATOM 0 H TYR A 16 8.470 -7.238 0.845 1.00 0.00 H new ATOM 0 HA TYR A 16 7.470 -8.974 3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.838 -7.188 2.771 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.080 -7.136 1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.070 -8.865 -0.420 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.339 -8.808 3.777 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.092 -10.414 -0.737 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.364 -10.358 3.447 1.00 0.00 H new ATOM 0 HH TYR A 16 1.874 -12.205 1.316 1.00 0.00 H new ATOM 204 N ALA A 17 6.986 -10.836 1.450 1.00 0.00 N ATOM 205 CA ALA A 17 7.005 -12.000 0.581 1.00 0.00 C ATOM 206 C ALA A 17 5.623 -12.657 0.586 1.00 0.00 C ATOM 207 O ALA A 17 5.180 -13.171 1.612 1.00 0.00 O ATOM 208 CB ALA A 17 8.108 -12.958 1.035 1.00 0.00 C ATOM 0 H ALA A 17 6.604 -11.005 2.381 1.00 0.00 H new ATOM 0 HA ALA A 17 7.228 -11.709 -0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.122 -13.831 0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.072 -12.452 0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.916 -13.274 2.060 1.00 0.00 H new ATOM 214 N ALA A 18 4.981 -12.619 -0.572 1.00 0.00 N ATOM 215 CA ALA A 18 3.658 -13.205 -0.714 1.00 0.00 C ATOM 216 C ALA A 18 3.693 -14.655 -0.229 1.00 0.00 C ATOM 217 O ALA A 18 4.569 -15.424 -0.621 1.00 0.00 O ATOM 218 CB ALA A 18 3.201 -13.087 -2.169 1.00 0.00 C ATOM 0 H ALA A 18 5.352 -12.192 -1.421 1.00 0.00 H new ATOM 0 HA ALA A 18 2.933 -12.670 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.209 -13.526 -2.276 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.165 -12.036 -2.455 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.903 -13.615 -2.815 1.00 0.00 H new ATOM 224 N THR A 19 2.729 -14.986 0.618 1.00 0.00 N ATOM 225 CA THR A 19 2.638 -16.330 1.161 1.00 0.00 C ATOM 226 C THR A 19 1.887 -17.247 0.192 1.00 0.00 C ATOM 227 O THR A 19 2.225 -18.422 0.057 1.00 0.00 O ATOM 228 CB THR A 19 1.984 -16.240 2.541 1.00 0.00 C ATOM 229 OG1 THR A 19 3.076 -16.344 3.450 1.00 0.00 O ATOM 230 CG2 THR A 19 1.117 -17.459 2.859 1.00 0.00 C ATOM 0 H THR A 19 2.004 -14.346 0.941 1.00 0.00 H new ATOM 0 HA THR A 19 3.626 -16.775 1.282 1.00 0.00 H new ATOM 0 HB THR A 19 1.375 -15.338 2.595 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.742 -16.293 4.370 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.677 -17.344 3.849 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.323 -17.545 2.117 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.732 -18.359 2.838 1.00 0.00 H new ATOM 238 N ASP A 20 0.884 -16.674 -0.457 1.00 0.00 N ATOM 239 CA ASP A 20 0.083 -17.425 -1.409 1.00 0.00 C ATOM 240 C ASP A 20 0.410 -16.953 -2.827 1.00 0.00 C ATOM 241 O ASP A 20 1.333 -16.165 -3.026 1.00 0.00 O ATOM 242 CB ASP A 20 -1.411 -17.202 -1.169 1.00 0.00 C ATOM 243 CG ASP A 20 -2.290 -18.438 -1.370 1.00 0.00 C ATOM 244 OD1 ASP A 20 -1.738 -19.457 -1.838 1.00 0.00 O ATOM 245 OD2 ASP A 20 -3.494 -18.336 -1.050 1.00 0.00 O ATOM 0 H ASP A 20 0.608 -15.699 -0.342 1.00 0.00 H new ATOM 0 HA ASP A 20 0.314 -18.483 -1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.550 -16.838 -0.151 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.758 -16.415 -1.839 1.00 0.00 H new ATOM 250 N GLU A 21 -0.366 -17.455 -3.777 1.00 0.00 N ATOM 251 CA GLU A 21 -0.171 -17.095 -5.171 1.00 0.00 C ATOM 252 C GLU A 21 -1.179 -16.023 -5.588 1.00 0.00 C ATOM 253 O GLU A 21 -1.408 -15.810 -6.778 1.00 0.00 O ATOM 254 CB GLU A 21 -0.273 -18.325 -6.075 1.00 0.00 C ATOM 255 CG GLU A 21 -1.623 -19.024 -5.900 1.00 0.00 C ATOM 256 CD GLU A 21 -1.444 -20.421 -5.303 1.00 0.00 C ATOM 257 OE1 GLU A 21 -0.705 -21.214 -5.927 1.00 0.00 O ATOM 258 OE2 GLU A 21 -2.049 -20.665 -4.237 1.00 0.00 O ATOM 0 H GLU A 21 -1.131 -18.108 -3.608 1.00 0.00 H new ATOM 0 HA GLU A 21 0.833 -16.685 -5.283 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.146 -18.027 -7.116 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.533 -19.020 -5.842 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.264 -18.427 -5.252 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.126 -19.098 -6.864 1.00 0.00 H new ATOM 265 N THR A 22 -1.756 -15.376 -4.586 1.00 0.00 N ATOM 266 CA THR A 22 -2.735 -14.331 -4.834 1.00 0.00 C ATOM 267 C THR A 22 -2.355 -13.055 -4.080 1.00 0.00 C ATOM 268 O THR A 22 -3.225 -12.269 -3.705 1.00 0.00 O ATOM 269 CB THR A 22 -4.113 -14.875 -4.454 1.00 0.00 C ATOM 270 OG1 THR A 22 -3.950 -15.328 -3.113 1.00 0.00 O ATOM 271 CG2 THR A 22 -4.479 -16.140 -5.233 1.00 0.00 C ATOM 0 H THR A 22 -1.564 -15.555 -3.600 1.00 0.00 H new ATOM 0 HA THR A 22 -2.759 -14.053 -5.888 1.00 0.00 H new ATOM 0 HB THR A 22 -4.867 -14.108 -4.632 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.798 -15.695 -2.786 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.466 -16.484 -4.925 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.488 -15.920 -6.301 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.744 -16.918 -5.029 1.00 0.00 H new ATOM 279 N GLN A 23 -1.057 -12.888 -3.879 1.00 0.00 N ATOM 280 CA GLN A 23 -0.552 -11.721 -3.176 1.00 0.00 C ATOM 281 C GLN A 23 0.513 -11.014 -4.017 1.00 0.00 C ATOM 282 O GLN A 23 1.046 -11.591 -4.964 1.00 0.00 O ATOM 283 CB GLN A 23 0.002 -12.105 -1.802 1.00 0.00 C ATOM 284 CG GLN A 23 -1.127 -12.494 -0.845 1.00 0.00 C ATOM 285 CD GLN A 23 -0.574 -13.172 0.409 1.00 0.00 C ATOM 286 OE1 GLN A 23 0.618 -13.385 0.556 1.00 0.00 O ATOM 287 NE2 GLN A 23 -1.503 -13.498 1.303 1.00 0.00 N ATOM 0 H GLN A 23 -0.339 -13.542 -4.191 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.380 -11.031 -3.018 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.698 -12.937 -1.906 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.564 -11.269 -1.386 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.692 -11.605 -0.563 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.821 -13.166 -1.350 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.484 -13.291 1.117 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.234 -13.955 2.174 1.00 0.00 H new ATOM 296 N LEU A 24 0.790 -9.774 -3.642 1.00 0.00 N ATOM 297 CA LEU A 24 1.781 -8.982 -4.350 1.00 0.00 C ATOM 298 C LEU A 24 3.050 -8.881 -3.501 1.00 0.00 C ATOM 299 O LEU A 24 2.976 -8.659 -2.293 1.00 0.00 O ATOM 300 CB LEU A 24 1.198 -7.624 -4.747 1.00 0.00 C ATOM 301 CG LEU A 24 0.161 -7.643 -5.872 1.00 0.00 C ATOM 302 CD1 LEU A 24 -0.165 -6.223 -6.341 1.00 0.00 C ATOM 303 CD2 LEU A 24 0.619 -8.537 -7.026 1.00 0.00 C ATOM 0 H LEU A 24 0.345 -9.298 -2.857 1.00 0.00 H new ATOM 0 HA LEU A 24 2.060 -9.469 -5.284 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.740 -7.175 -3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.019 -6.972 -5.047 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.761 -8.072 -5.479 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.904 -6.265 -7.141 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.565 -5.647 -5.507 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.742 -5.744 -6.710 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.136 -8.532 -7.812 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.561 -8.161 -7.426 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.759 -9.555 -6.664 1.00 0.00 H new ATOM 315 N SER A 25 4.184 -9.050 -4.165 1.00 0.00 N ATOM 316 CA SER A 25 5.466 -8.982 -3.486 1.00 0.00 C ATOM 317 C SER A 25 6.208 -7.708 -3.896 1.00 0.00 C ATOM 318 O SER A 25 6.287 -7.385 -5.080 1.00 0.00 O ATOM 319 CB SER A 25 6.319 -10.215 -3.793 1.00 0.00 C ATOM 320 OG SER A 25 6.321 -10.530 -5.182 1.00 0.00 O ATOM 0 H SER A 25 4.241 -9.234 -5.167 1.00 0.00 H new ATOM 0 HA SER A 25 5.283 -8.959 -2.412 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.342 -10.040 -3.459 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.941 -11.067 -3.229 1.00 0.00 H new ATOM 0 HG SER A 25 6.878 -11.321 -5.337 1.00 0.00 H new ATOM 326 N PHE A 26 6.733 -7.018 -2.894 1.00 0.00 N ATOM 327 CA PHE A 26 7.466 -5.787 -3.136 1.00 0.00 C ATOM 328 C PHE A 26 8.646 -5.653 -2.171 1.00 0.00 C ATOM 329 O PHE A 26 8.879 -6.532 -1.343 1.00 0.00 O ATOM 330 CB PHE A 26 6.492 -4.632 -2.896 1.00 0.00 C ATOM 331 CG PHE A 26 5.492 -4.887 -1.766 1.00 0.00 C ATOM 332 CD1 PHE A 26 5.901 -4.832 -0.471 1.00 0.00 C ATOM 333 CD2 PHE A 26 4.193 -5.167 -2.058 1.00 0.00 C ATOM 334 CE1 PHE A 26 4.972 -5.068 0.578 1.00 0.00 C ATOM 335 CE2 PHE A 26 3.265 -5.403 -1.010 1.00 0.00 C ATOM 336 CZ PHE A 26 3.674 -5.348 0.286 1.00 0.00 C ATOM 0 H PHE A 26 6.665 -7.288 -1.913 1.00 0.00 H new ATOM 0 HA PHE A 26 7.860 -5.782 -4.152 1.00 0.00 H new ATOM 0 HB2 PHE A 26 7.062 -3.731 -2.667 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.942 -4.436 -3.817 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.932 -4.609 -0.239 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.868 -5.210 -3.087 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.297 -5.025 1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.234 -5.626 -1.242 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.968 -5.527 1.083 1.00 0.00 H new ATOM 346 N LEU A 27 9.358 -4.544 -2.309 1.00 0.00 N ATOM 347 CA LEU A 27 10.508 -4.283 -1.459 1.00 0.00 C ATOM 348 C LEU A 27 10.362 -2.900 -0.822 1.00 0.00 C ATOM 349 O LEU A 27 9.856 -1.972 -1.452 1.00 0.00 O ATOM 350 CB LEU A 27 11.807 -4.463 -2.246 1.00 0.00 C ATOM 351 CG LEU A 27 12.851 -3.357 -2.080 1.00 0.00 C ATOM 352 CD1 LEU A 27 13.562 -3.472 -0.730 1.00 0.00 C ATOM 353 CD2 LEU A 27 13.838 -3.353 -3.249 1.00 0.00 C ATOM 0 H LEU A 27 9.161 -3.816 -2.996 1.00 0.00 H new ATOM 0 HA LEU A 27 10.552 -5.006 -0.645 1.00 0.00 H new ATOM 0 HB2 LEU A 27 12.259 -5.410 -1.950 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.559 -4.545 -3.304 1.00 0.00 H new ATOM 0 HG LEU A 27 12.335 -2.397 -2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 27 14.299 -2.674 -0.638 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.831 -3.386 0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 27 14.063 -4.438 -0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 27 14.569 -2.557 -3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 27 14.352 -4.313 -3.295 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.298 -3.186 -4.181 1.00 0.00 H new ATOM 365 N ARG A 28 10.814 -2.805 0.420 1.00 0.00 N ATOM 366 CA ARG A 28 10.739 -1.551 1.150 1.00 0.00 C ATOM 367 C ARG A 28 11.048 -0.376 0.219 1.00 0.00 C ATOM 368 O ARG A 28 12.112 -0.329 -0.396 1.00 0.00 O ATOM 369 CB ARG A 28 11.724 -1.536 2.321 1.00 0.00 C ATOM 370 CG ARG A 28 11.742 -0.167 3.005 1.00 0.00 C ATOM 371 CD ARG A 28 12.811 -0.115 4.098 1.00 0.00 C ATOM 372 NE ARG A 28 13.650 1.092 3.928 1.00 0.00 N ATOM 373 CZ ARG A 28 14.547 1.517 4.828 1.00 0.00 C ATOM 374 NH1 ARG A 28 14.726 0.836 5.968 1.00 0.00 N ATOM 375 NH2 ARG A 28 15.265 2.623 4.589 1.00 0.00 N ATOM 0 H ARG A 28 11.234 -3.576 0.939 1.00 0.00 H new ATOM 0 HA ARG A 28 9.726 -1.454 1.540 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.447 -2.304 3.043 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.724 -1.781 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.934 0.610 2.266 1.00 0.00 H new ATOM 0 HG3 ARG A 28 10.763 0.040 3.438 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.338 -0.104 5.080 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.433 -1.009 4.053 1.00 0.00 H new ATOM 0 HE ARG A 28 13.538 1.635 3.072 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.179 -0.006 6.150 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.409 1.159 6.653 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.129 3.142 3.721 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.948 2.946 5.275 1.00 0.00 H new ATOM 389 N GLY A 29 10.097 0.544 0.145 1.00 0.00 N ATOM 390 CA GLY A 29 10.253 1.715 -0.701 1.00 0.00 C ATOM 391 C GLY A 29 9.408 1.592 -1.970 1.00 0.00 C ATOM 392 O GLY A 29 8.927 2.593 -2.499 1.00 0.00 O ATOM 0 H GLY A 29 9.216 0.502 0.657 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.959 2.608 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.302 1.837 -0.969 1.00 0.00 H new ATOM 396 N GLU A 30 9.253 0.356 -2.422 1.00 0.00 N ATOM 397 CA GLU A 30 8.474 0.089 -3.619 1.00 0.00 C ATOM 398 C GLU A 30 7.155 0.863 -3.578 1.00 0.00 C ATOM 399 O GLU A 30 6.432 0.811 -2.584 1.00 0.00 O ATOM 400 CB GLU A 30 8.225 -1.411 -3.788 1.00 0.00 C ATOM 401 CG GLU A 30 9.365 -2.071 -4.567 1.00 0.00 C ATOM 402 CD GLU A 30 8.855 -3.264 -5.379 1.00 0.00 C ATOM 403 OE1 GLU A 30 7.777 -3.113 -5.993 1.00 0.00 O ATOM 404 OE2 GLU A 30 9.555 -4.299 -5.367 1.00 0.00 O ATOM 0 H GLU A 30 9.654 -0.472 -1.981 1.00 0.00 H new ATOM 0 HA GLU A 30 9.045 0.429 -4.483 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.129 -1.880 -2.809 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.282 -1.570 -4.311 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.824 -1.342 -5.234 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.139 -2.402 -3.875 1.00 0.00 H new ATOM 411 N LYS A 31 6.881 1.562 -4.669 1.00 0.00 N ATOM 412 CA LYS A 31 5.661 2.345 -4.770 1.00 0.00 C ATOM 413 C LYS A 31 4.480 1.409 -5.039 1.00 0.00 C ATOM 414 O LYS A 31 4.289 0.954 -6.166 1.00 0.00 O ATOM 415 CB LYS A 31 5.819 3.452 -5.814 1.00 0.00 C ATOM 416 CG LYS A 31 7.056 4.306 -5.525 1.00 0.00 C ATOM 417 CD LYS A 31 6.687 5.542 -4.703 1.00 0.00 C ATOM 418 CE LYS A 31 7.863 5.992 -3.832 1.00 0.00 C ATOM 419 NZ LYS A 31 7.613 7.342 -3.281 1.00 0.00 N ATOM 0 H LYS A 31 7.483 1.603 -5.491 1.00 0.00 H new ATOM 0 HA LYS A 31 5.456 2.854 -3.828 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.901 3.011 -6.807 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.930 4.083 -5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.794 3.713 -4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.518 4.613 -6.463 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.393 6.352 -5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.826 5.320 -4.072 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.013 5.283 -3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.779 5.998 -4.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.420 7.632 -2.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.493 8.019 -4.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.750 7.326 -2.701 1.00 0.00 H new ATOM 433 N ILE A 32 3.719 1.151 -3.986 1.00 0.00 N ATOM 434 CA ILE A 32 2.563 0.278 -4.095 1.00 0.00 C ATOM 435 C ILE A 32 1.311 1.125 -4.331 1.00 0.00 C ATOM 436 O ILE A 32 1.291 2.313 -4.012 1.00 0.00 O ATOM 437 CB ILE A 32 2.465 -0.636 -2.872 1.00 0.00 C ATOM 438 CG1 ILE A 32 3.846 -1.145 -2.456 1.00 0.00 C ATOM 439 CG2 ILE A 32 1.483 -1.783 -3.122 1.00 0.00 C ATOM 440 CD1 ILE A 32 4.350 -2.218 -3.424 1.00 0.00 C ATOM 0 H ILE A 32 3.880 1.531 -3.053 1.00 0.00 H new ATOM 0 HA ILE A 32 2.666 -0.386 -4.953 1.00 0.00 H new ATOM 0 HB ILE A 32 2.073 -0.052 -2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.551 -0.314 -2.430 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.798 -1.554 -1.447 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.432 -2.418 -2.237 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.494 -1.376 -3.334 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.822 -2.373 -3.973 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.334 -2.563 -3.105 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.655 -3.058 -3.430 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.420 -1.799 -4.428 1.00 0.00 H new ATOM 452 N LEU A 33 0.296 0.481 -4.889 1.00 0.00 N ATOM 453 CA LEU A 33 -0.957 1.160 -5.171 1.00 0.00 C ATOM 454 C LEU A 33 -2.081 0.505 -4.365 1.00 0.00 C ATOM 455 O LEU A 33 -2.187 -0.719 -4.324 1.00 0.00 O ATOM 456 CB LEU A 33 -1.220 1.193 -6.678 1.00 0.00 C ATOM 457 CG LEU A 33 -1.623 2.550 -7.259 1.00 0.00 C ATOM 458 CD1 LEU A 33 -2.859 3.106 -6.550 1.00 0.00 C ATOM 459 CD2 LEU A 33 -0.450 3.532 -7.221 1.00 0.00 C ATOM 0 H LEU A 33 0.316 -0.504 -5.153 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.905 2.202 -4.856 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.321 0.853 -7.191 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.008 0.474 -6.905 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.891 2.407 -8.306 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.123 4.071 -6.983 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.691 2.413 -6.673 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -2.644 3.231 -5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.763 4.489 -7.640 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.128 3.675 -6.189 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.378 3.133 -7.807 1.00 0.00 H new ATOM 471 N ILE A 34 -2.890 1.351 -3.744 1.00 0.00 N ATOM 472 CA ILE A 34 -4.001 0.869 -2.941 1.00 0.00 C ATOM 473 C ILE A 34 -5.318 1.253 -3.618 1.00 0.00 C ATOM 474 O ILE A 34 -5.818 2.361 -3.428 1.00 0.00 O ATOM 475 CB ILE A 34 -3.880 1.374 -1.502 1.00 0.00 C ATOM 476 CG1 ILE A 34 -2.506 1.040 -0.917 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.019 0.834 -0.634 1.00 0.00 C ATOM 478 CD1 ILE A 34 -2.179 -0.443 -1.098 1.00 0.00 C ATOM 0 H ILE A 34 -2.798 2.366 -3.781 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.980 -0.219 -2.876 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.970 2.460 -1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.742 1.646 -1.404 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.487 1.294 0.143 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.909 1.208 0.384 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.975 1.164 -1.041 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.985 -0.255 -0.626 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.197 -0.654 -0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.931 -1.046 -0.589 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.175 -0.688 -2.160 1.00 0.00 H new ATOM 490 N LEU A 35 -5.842 0.317 -4.395 1.00 0.00 N ATOM 491 CA LEU A 35 -7.091 0.543 -5.102 1.00 0.00 C ATOM 492 C LEU A 35 -8.244 0.568 -4.097 1.00 0.00 C ATOM 493 O LEU A 35 -8.915 1.587 -3.941 1.00 0.00 O ATOM 494 CB LEU A 35 -7.270 -0.489 -6.217 1.00 0.00 C ATOM 495 CG LEU A 35 -6.267 -0.412 -7.370 1.00 0.00 C ATOM 496 CD1 LEU A 35 -5.984 1.041 -7.755 1.00 0.00 C ATOM 497 CD2 LEU A 35 -4.984 -1.176 -7.031 1.00 0.00 C ATOM 0 H LEU A 35 -5.424 -0.600 -4.551 1.00 0.00 H new ATOM 0 HA LEU A 35 -7.078 1.514 -5.597 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.211 -1.484 -5.777 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.274 -0.381 -6.627 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.710 -0.895 -8.241 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.268 1.067 -8.577 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.911 1.522 -8.066 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -5.571 1.571 -6.897 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -4.287 -1.106 -7.866 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.527 -0.744 -6.141 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -5.223 -2.223 -6.844 1.00 0.00 H new ATOM 509 N ARG A 36 -8.439 -0.566 -3.440 1.00 0.00 N ATOM 510 CA ARG A 36 -9.499 -0.687 -2.453 1.00 0.00 C ATOM 511 C ARG A 36 -8.956 -1.306 -1.164 1.00 0.00 C ATOM 512 O ARG A 36 -7.956 -2.021 -1.188 1.00 0.00 O ATOM 513 CB ARG A 36 -10.647 -1.550 -2.981 1.00 0.00 C ATOM 514 CG ARG A 36 -11.997 -0.871 -2.743 1.00 0.00 C ATOM 515 CD ARG A 36 -13.007 -1.854 -2.148 1.00 0.00 C ATOM 516 NE ARG A 36 -14.261 -1.829 -2.934 1.00 0.00 N ATOM 517 CZ ARG A 36 -15.260 -2.710 -2.785 1.00 0.00 C ATOM 518 NH1 ARG A 36 -15.157 -3.691 -1.878 1.00 0.00 N ATOM 519 NH2 ARG A 36 -16.361 -2.610 -3.542 1.00 0.00 N ATOM 0 H ARG A 36 -7.881 -1.409 -3.572 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.877 0.315 -2.248 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.510 -1.731 -4.047 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.633 -2.522 -2.488 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.868 -0.024 -2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.380 -0.475 -3.684 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.589 -2.861 -2.146 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.213 -1.593 -1.110 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.372 -1.095 -3.633 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.319 -3.767 -1.302 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.917 -4.362 -1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.439 -1.863 -4.232 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -17.121 -3.281 -3.428 1.00 0.00 H new ATOM 533 N GLN A 37 -9.639 -1.008 -0.068 1.00 0.00 N ATOM 534 CA GLN A 37 -9.238 -1.526 1.228 1.00 0.00 C ATOM 535 C GLN A 37 -9.916 -2.872 1.495 1.00 0.00 C ATOM 536 O GLN A 37 -9.496 -3.619 2.377 1.00 0.00 O ATOM 537 CB GLN A 37 -9.553 -0.524 2.341 1.00 0.00 C ATOM 538 CG GLN A 37 -8.402 0.467 2.527 1.00 0.00 C ATOM 539 CD GLN A 37 -8.634 1.352 3.754 1.00 0.00 C ATOM 540 OE1 GLN A 37 -8.825 0.882 4.863 1.00 0.00 O ATOM 541 NE2 GLN A 37 -8.606 2.656 3.493 1.00 0.00 N ATOM 0 H GLN A 37 -10.468 -0.414 -0.052 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.159 -1.680 1.217 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -10.468 0.017 2.100 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -9.734 -1.057 3.275 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -7.464 -0.076 2.638 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.306 1.090 1.638 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.441 2.982 2.541 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.750 3.330 4.245 1.00 0.00 H new ATOM 550 N THR A 38 -10.954 -3.140 0.716 1.00 0.00 N ATOM 551 CA THR A 38 -11.694 -4.382 0.857 1.00 0.00 C ATOM 552 C THR A 38 -12.342 -4.463 2.241 1.00 0.00 C ATOM 553 O THR A 38 -13.537 -4.213 2.386 1.00 0.00 O ATOM 554 CB THR A 38 -10.736 -5.539 0.566 1.00 0.00 C ATOM 555 OG1 THR A 38 -10.258 -5.272 -0.749 1.00 0.00 O ATOM 556 CG2 THR A 38 -11.460 -6.880 0.434 1.00 0.00 C ATOM 0 H THR A 38 -11.300 -2.518 -0.015 1.00 0.00 H new ATOM 0 HA THR A 38 -12.517 -4.435 0.144 1.00 0.00 H new ATOM 0 HB THR A 38 -9.994 -5.604 1.362 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.279 -5.325 -0.758 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.734 -7.667 0.228 1.00 0.00 H new ATOM 0 HG22 THR A 38 -11.984 -7.104 1.363 1.00 0.00 H new ATOM 0 HG23 THR A 38 -12.179 -6.826 -0.383 1.00 0.00 H new ATOM 564 N THR A 39 -11.524 -4.814 3.222 1.00 0.00 N ATOM 565 CA THR A 39 -12.002 -4.930 4.589 1.00 0.00 C ATOM 566 C THR A 39 -11.300 -3.912 5.489 1.00 0.00 C ATOM 567 O THR A 39 -11.940 -3.013 6.033 1.00 0.00 O ATOM 568 CB THR A 39 -11.801 -6.379 5.039 1.00 0.00 C ATOM 569 OG1 THR A 39 -10.448 -6.664 4.694 1.00 0.00 O ATOM 570 CG2 THR A 39 -12.615 -7.370 4.204 1.00 0.00 C ATOM 0 H THR A 39 -10.533 -5.022 3.097 1.00 0.00 H new ATOM 0 HA THR A 39 -13.065 -4.697 4.657 1.00 0.00 H new ATOM 0 HB THR A 39 -12.079 -6.475 6.089 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.231 -7.584 4.952 1.00 0.00 H new ATOM 0 HG21 THR A 39 -12.436 -8.383 4.565 1.00 0.00 H new ATOM 0 HG22 THR A 39 -13.676 -7.135 4.293 1.00 0.00 H new ATOM 0 HG23 THR A 39 -12.314 -7.299 3.159 1.00 0.00 H new ATOM 578 N ALA A 40 -9.993 -4.087 5.619 1.00 0.00 N ATOM 579 CA ALA A 40 -9.196 -3.194 6.443 1.00 0.00 C ATOM 580 C ALA A 40 -7.798 -3.787 6.625 1.00 0.00 C ATOM 581 O ALA A 40 -6.804 -3.062 6.597 1.00 0.00 O ATOM 582 CB ALA A 40 -9.908 -2.960 7.777 1.00 0.00 C ATOM 0 H ALA A 40 -9.466 -4.834 5.167 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.082 -2.224 5.959 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.311 -2.290 8.396 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.884 -2.511 7.594 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.037 -3.912 8.293 1.00 0.00 H new ATOM 588 N ASP A 41 -7.765 -5.098 6.808 1.00 0.00 N ATOM 589 CA ASP A 41 -6.504 -5.797 6.994 1.00 0.00 C ATOM 590 C ASP A 41 -5.931 -6.180 5.628 1.00 0.00 C ATOM 591 O ASP A 41 -4.723 -6.101 5.414 1.00 0.00 O ATOM 592 CB ASP A 41 -6.700 -7.081 7.802 1.00 0.00 C ATOM 593 CG ASP A 41 -6.132 -7.046 9.222 1.00 0.00 C ATOM 594 OD1 ASP A 41 -6.595 -6.181 9.997 1.00 0.00 O ATOM 595 OD2 ASP A 41 -5.247 -7.883 9.500 1.00 0.00 O ATOM 0 H ASP A 41 -8.591 -5.696 6.832 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.827 -5.133 7.531 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.767 -7.297 7.859 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.236 -7.906 7.262 1.00 0.00 H new ATOM 600 N TRP A 42 -6.826 -6.586 4.740 1.00 0.00 N ATOM 601 CA TRP A 42 -6.425 -6.982 3.401 1.00 0.00 C ATOM 602 C TRP A 42 -6.844 -5.872 2.434 1.00 0.00 C ATOM 603 O TRP A 42 -8.018 -5.510 2.371 1.00 0.00 O ATOM 604 CB TRP A 42 -7.010 -8.347 3.033 1.00 0.00 C ATOM 605 CG TRP A 42 -6.466 -9.504 3.874 1.00 0.00 C ATOM 606 CD1 TRP A 42 -6.960 -9.995 5.019 1.00 0.00 C ATOM 607 CD2 TRP A 42 -5.297 -10.300 3.587 1.00 0.00 C ATOM 608 NE1 TRP A 42 -6.197 -11.045 5.489 1.00 0.00 N ATOM 609 CE2 TRP A 42 -5.154 -11.236 4.590 1.00 0.00 C ATOM 610 CE3 TRP A 42 -4.391 -10.231 2.514 1.00 0.00 C ATOM 611 CZ2 TRP A 42 -4.115 -12.174 4.621 1.00 0.00 C ATOM 612 CZ3 TRP A 42 -3.358 -11.175 2.560 1.00 0.00 C ATOM 613 CH2 TRP A 42 -3.200 -12.124 3.563 1.00 0.00 C ATOM 0 H TRP A 42 -7.828 -6.649 4.922 1.00 0.00 H new ATOM 0 HA TRP A 42 -5.343 -7.105 3.344 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -8.094 -8.308 3.144 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -6.804 -8.548 1.981 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -7.844 -9.617 5.512 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -6.367 -11.582 6.339 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -4.484 -9.507 1.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -4.024 -12.897 5.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.633 -11.165 1.760 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.375 -12.820 3.526 1.00 0.00 H new ATOM 624 N TRP A 43 -5.862 -5.363 1.706 1.00 0.00 N ATOM 625 CA TRP A 43 -6.114 -4.302 0.746 1.00 0.00 C ATOM 626 C TRP A 43 -5.894 -4.871 -0.657 1.00 0.00 C ATOM 627 O TRP A 43 -5.150 -5.835 -0.830 1.00 0.00 O ATOM 628 CB TRP A 43 -5.242 -3.079 1.038 1.00 0.00 C ATOM 629 CG TRP A 43 -5.535 -2.413 2.384 1.00 0.00 C ATOM 630 CD1 TRP A 43 -6.449 -2.767 3.298 1.00 0.00 C ATOM 631 CD2 TRP A 43 -4.871 -1.255 2.933 1.00 0.00 C ATOM 632 NE1 TRP A 43 -6.422 -1.925 4.392 1.00 0.00 N ATOM 633 CE2 TRP A 43 -5.432 -0.977 4.163 1.00 0.00 C ATOM 634 CE3 TRP A 43 -3.830 -0.469 2.408 1.00 0.00 C ATOM 635 CZ2 TRP A 43 -5.018 0.089 4.971 1.00 0.00 C ATOM 636 CZ3 TRP A 43 -3.428 0.592 3.228 1.00 0.00 C ATOM 637 CH2 TRP A 43 -3.983 0.885 4.468 1.00 0.00 C ATOM 0 H TRP A 43 -4.890 -5.666 1.761 1.00 0.00 H new ATOM 0 HA TRP A 43 -7.143 -3.951 0.822 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.194 -3.378 1.013 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.384 -2.347 0.243 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -7.122 -3.605 3.192 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -7.019 -1.987 5.217 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.377 -0.668 1.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.473 0.286 5.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.631 1.227 2.872 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -3.617 1.724 5.041 1.00 0.00 H new ATOM 648 N TRP A 44 -6.555 -4.251 -1.623 1.00 0.00 N ATOM 649 CA TRP A 44 -6.442 -4.684 -3.005 1.00 0.00 C ATOM 650 C TRP A 44 -5.553 -3.681 -3.743 1.00 0.00 C ATOM 651 O TRP A 44 -5.981 -2.565 -4.037 1.00 0.00 O ATOM 652 CB TRP A 44 -7.822 -4.844 -3.645 1.00 0.00 C ATOM 653 CG TRP A 44 -7.781 -5.253 -5.119 1.00 0.00 C ATOM 654 CD1 TRP A 44 -7.765 -4.457 -6.196 1.00 0.00 C ATOM 655 CD2 TRP A 44 -7.752 -6.600 -5.636 1.00 0.00 C ATOM 656 NE1 TRP A 44 -7.727 -5.189 -7.366 1.00 0.00 N ATOM 657 CE2 TRP A 44 -7.720 -6.534 -7.014 1.00 0.00 C ATOM 658 CE3 TRP A 44 -7.754 -7.834 -4.962 1.00 0.00 C ATOM 659 CZ2 TRP A 44 -7.686 -7.667 -7.836 1.00 0.00 C ATOM 660 CZ3 TRP A 44 -7.720 -8.957 -5.798 1.00 0.00 C ATOM 661 CH2 TRP A 44 -7.686 -8.907 -7.186 1.00 0.00 C ATOM 0 H TRP A 44 -7.171 -3.452 -1.476 1.00 0.00 H new ATOM 0 HA TRP A 44 -5.979 -5.669 -3.064 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -8.386 -5.592 -3.087 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -8.364 -3.903 -3.555 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -7.780 -3.378 -6.154 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -7.708 -4.812 -8.314 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -7.780 -7.910 -3.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -7.661 -7.589 -8.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -7.720 -9.931 -5.331 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -7.660 -9.821 -7.761 1.00 0.00 H new ATOM 672 N GLY A 45 -4.332 -4.113 -4.023 1.00 0.00 N ATOM 673 CA GLY A 45 -3.380 -3.267 -4.721 1.00 0.00 C ATOM 674 C GLY A 45 -3.207 -3.717 -6.173 1.00 0.00 C ATOM 675 O GLY A 45 -3.939 -4.584 -6.649 1.00 0.00 O ATOM 0 H GLY A 45 -3.980 -5.039 -3.779 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.721 -2.232 -4.696 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.418 -3.298 -4.210 1.00 0.00 H new ATOM 679 N GLU A 46 -2.236 -3.108 -6.837 1.00 0.00 N ATOM 680 CA GLU A 46 -1.958 -3.436 -8.225 1.00 0.00 C ATOM 681 C GLU A 46 -0.465 -3.279 -8.519 1.00 0.00 C ATOM 682 O GLU A 46 0.095 -2.197 -8.348 1.00 0.00 O ATOM 683 CB GLU A 46 -2.797 -2.574 -9.170 1.00 0.00 C ATOM 684 CG GLU A 46 -2.411 -2.825 -10.629 1.00 0.00 C ATOM 685 CD GLU A 46 -2.941 -1.712 -11.536 1.00 0.00 C ATOM 686 OE1 GLU A 46 -2.987 -0.560 -11.053 1.00 0.00 O ATOM 687 OE2 GLU A 46 -3.287 -2.039 -12.691 1.00 0.00 O ATOM 0 H GLU A 46 -1.632 -2.389 -6.440 1.00 0.00 H new ATOM 0 HA GLU A 46 -2.234 -4.477 -8.395 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.855 -2.795 -9.027 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.656 -1.520 -8.929 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -1.326 -2.885 -10.717 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.811 -3.785 -10.955 1.00 0.00 H new ATOM 694 N ARG A 47 0.138 -4.375 -8.955 1.00 0.00 N ATOM 695 CA ARG A 47 1.556 -4.372 -9.275 1.00 0.00 C ATOM 696 C ARG A 47 1.767 -4.033 -10.752 1.00 0.00 C ATOM 697 O ARG A 47 0.808 -3.760 -11.473 1.00 0.00 O ATOM 698 CB ARG A 47 2.191 -5.731 -8.975 1.00 0.00 C ATOM 699 CG ARG A 47 2.911 -5.714 -7.625 1.00 0.00 C ATOM 700 CD ARG A 47 4.397 -5.393 -7.801 1.00 0.00 C ATOM 701 NE ARG A 47 5.134 -6.612 -8.201 1.00 0.00 N ATOM 702 CZ ARG A 47 6.386 -6.610 -8.680 1.00 0.00 C ATOM 703 NH1 ARG A 47 7.047 -5.454 -8.821 1.00 0.00 N ATOM 704 NH2 ARG A 47 6.976 -7.765 -9.018 1.00 0.00 N ATOM 0 H ARG A 47 -0.329 -5.271 -9.094 1.00 0.00 H new ATOM 0 HA ARG A 47 2.034 -3.615 -8.653 1.00 0.00 H new ATOM 0 HB2 ARG A 47 1.421 -6.503 -8.971 1.00 0.00 H new ATOM 0 HB3 ARG A 47 2.897 -5.989 -9.764 1.00 0.00 H new ATOM 0 HG2 ARG A 47 2.450 -4.973 -6.972 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.800 -6.682 -7.137 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.523 -4.618 -8.557 1.00 0.00 H new ATOM 0 HD3 ARG A 47 4.805 -5.000 -6.870 1.00 0.00 H new ATOM 0 HE ARG A 47 4.660 -7.510 -8.106 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.598 -4.575 -8.564 1.00 0.00 H new ATOM 0 HH12 ARG A 47 8.000 -5.452 -9.185 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.472 -8.645 -8.911 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.929 -7.764 -9.382 1.00 0.00 H new ATOM 718 N ALA A 48 3.027 -4.063 -11.159 1.00 0.00 N ATOM 719 CA ALA A 48 3.376 -3.762 -12.537 1.00 0.00 C ATOM 720 C ALA A 48 2.665 -4.749 -13.465 1.00 0.00 C ATOM 721 O ALA A 48 3.073 -5.904 -13.579 1.00 0.00 O ATOM 722 CB ALA A 48 4.897 -3.802 -12.699 1.00 0.00 C ATOM 0 H ALA A 48 3.819 -4.291 -10.559 1.00 0.00 H new ATOM 0 HA ALA A 48 3.046 -2.759 -12.806 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.159 -3.576 -13.733 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.353 -3.063 -12.040 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.264 -4.795 -12.440 1.00 0.00 H new ATOM 728 N GLY A 49 1.613 -4.258 -14.104 1.00 0.00 N ATOM 729 CA GLY A 49 0.842 -5.083 -15.019 1.00 0.00 C ATOM 730 C GLY A 49 0.194 -6.258 -14.284 1.00 0.00 C ATOM 731 O GLY A 49 -0.390 -7.141 -14.911 1.00 0.00 O ATOM 0 H GLY A 49 1.277 -3.300 -14.006 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.071 -4.479 -15.497 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.490 -5.458 -15.811 1.00 0.00 H new ATOM 735 N CYS A 50 0.319 -6.232 -12.965 1.00 0.00 N ATOM 736 CA CYS A 50 -0.247 -7.284 -12.139 1.00 0.00 C ATOM 737 C CYS A 50 -1.344 -6.671 -11.265 1.00 0.00 C ATOM 738 O CYS A 50 -1.396 -5.455 -11.091 1.00 0.00 O ATOM 739 CB CYS A 50 0.826 -7.983 -11.301 1.00 0.00 C ATOM 740 SG CYS A 50 1.306 -9.562 -12.091 1.00 0.00 S ATOM 0 H CYS A 50 0.804 -5.499 -12.448 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.680 -8.056 -12.775 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.698 -7.337 -11.200 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.450 -8.170 -10.295 1.00 0.00 H new ATOM 0 HG CYS A 50 2.219 -10.146 -11.373 1.00 0.00 H new ATOM 746 N CYS A 51 -2.193 -7.542 -10.740 1.00 0.00 N ATOM 747 CA CYS A 51 -3.285 -7.102 -9.889 1.00 0.00 C ATOM 748 C CYS A 51 -3.567 -8.201 -8.863 1.00 0.00 C ATOM 749 O CYS A 51 -4.052 -9.275 -9.215 1.00 0.00 O ATOM 750 CB CYS A 51 -4.531 -6.750 -10.705 1.00 0.00 C ATOM 751 SG CYS A 51 -4.065 -5.732 -12.152 1.00 0.00 S ATOM 0 H CYS A 51 -2.147 -8.550 -10.888 1.00 0.00 H new ATOM 0 HA CYS A 51 -3.000 -6.187 -9.370 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.028 -7.662 -11.036 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.242 -6.207 -10.082 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.880 -5.231 -11.966 1.00 0.00 H new ATOM 757 N GLY A 52 -3.251 -7.894 -7.613 1.00 0.00 N ATOM 758 CA GLY A 52 -3.464 -8.842 -6.533 1.00 0.00 C ATOM 759 C GLY A 52 -3.774 -8.118 -5.221 1.00 0.00 C ATOM 760 O GLY A 52 -3.873 -6.892 -5.193 1.00 0.00 O ATOM 0 H GLY A 52 -2.849 -7.002 -7.324 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.287 -9.510 -6.787 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.577 -9.463 -6.409 1.00 0.00 H new ATOM 764 N TYR A 53 -3.919 -8.907 -4.167 1.00 0.00 N ATOM 765 CA TYR A 53 -4.216 -8.356 -2.855 1.00 0.00 C ATOM 766 C TYR A 53 -2.930 -8.046 -2.086 1.00 0.00 C ATOM 767 O TYR A 53 -1.866 -8.573 -2.410 1.00 0.00 O ATOM 768 CB TYR A 53 -4.993 -9.442 -2.108 1.00 0.00 C ATOM 769 CG TYR A 53 -6.513 -9.282 -2.184 1.00 0.00 C ATOM 770 CD1 TYR A 53 -7.147 -8.334 -1.406 1.00 0.00 C ATOM 771 CD2 TYR A 53 -7.250 -10.086 -3.029 1.00 0.00 C ATOM 772 CE1 TYR A 53 -8.577 -8.184 -1.477 1.00 0.00 C ATOM 773 CE2 TYR A 53 -8.680 -9.936 -3.101 1.00 0.00 C ATOM 774 CZ TYR A 53 -9.273 -8.993 -2.321 1.00 0.00 C ATOM 775 OH TYR A 53 -10.624 -8.851 -2.388 1.00 0.00 O ATOM 0 H TYR A 53 -3.836 -9.923 -4.194 1.00 0.00 H new ATOM 0 HA TYR A 53 -4.779 -7.427 -2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.719 -10.415 -2.515 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -4.689 -9.437 -1.061 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -6.570 -7.705 -0.744 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.754 -10.828 -3.637 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -9.086 -7.446 -0.874 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -9.268 -10.558 -3.759 1.00 0.00 H new ATOM 0 HH TYR A 53 -10.989 -9.493 -3.032 1.00 0.00 H new ATOM 785 N ILE A 54 -3.069 -7.192 -1.083 1.00 0.00 N ATOM 786 CA ILE A 54 -1.931 -6.806 -0.266 1.00 0.00 C ATOM 787 C ILE A 54 -2.392 -6.607 1.180 1.00 0.00 C ATOM 788 O ILE A 54 -3.523 -6.189 1.423 1.00 0.00 O ATOM 789 CB ILE A 54 -1.233 -5.583 -0.863 1.00 0.00 C ATOM 790 CG1 ILE A 54 -2.253 -4.588 -1.421 1.00 0.00 C ATOM 791 CG2 ILE A 54 -0.203 -5.998 -1.915 1.00 0.00 C ATOM 792 CD1 ILE A 54 -1.666 -3.176 -1.480 1.00 0.00 C ATOM 0 H ILE A 54 -3.952 -6.756 -0.817 1.00 0.00 H new ATOM 0 HA ILE A 54 -1.182 -7.598 -0.257 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.691 -5.076 -0.065 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -2.562 -4.899 -2.419 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.146 -4.589 -0.796 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.278 -5.109 -2.323 1.00 0.00 H new ATOM 0 HG22 ILE A 54 0.549 -6.639 -1.455 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -0.701 -6.542 -2.718 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -2.411 -2.489 -1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.381 -2.858 -0.477 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.787 -3.174 -2.125 1.00 0.00 H new ATOM 804 N PRO A 55 -1.467 -6.923 2.126 1.00 0.00 N ATOM 805 CA PRO A 55 -1.767 -6.783 3.541 1.00 0.00 C ATOM 806 C PRO A 55 -1.746 -5.313 3.963 1.00 0.00 C ATOM 807 O PRO A 55 -1.217 -4.465 3.246 1.00 0.00 O ATOM 808 CB PRO A 55 -0.714 -7.620 4.250 1.00 0.00 C ATOM 809 CG PRO A 55 0.408 -7.818 3.245 1.00 0.00 C ATOM 810 CD PRO A 55 -0.118 -7.421 1.875 1.00 0.00 C ATOM 0 HA PRO A 55 -2.769 -7.128 3.795 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -0.352 -7.115 5.145 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -1.126 -8.577 4.569 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.272 -7.210 3.513 1.00 0.00 H new ATOM 0 HG3 PRO A 55 0.738 -8.857 3.241 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.508 -6.655 1.417 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.130 -8.272 1.194 1.00 0.00 H new ATOM 818 N ALA A 56 -2.329 -5.056 5.125 1.00 0.00 N ATOM 819 CA ALA A 56 -2.384 -3.702 5.651 1.00 0.00 C ATOM 820 C ALA A 56 -1.468 -3.596 6.871 1.00 0.00 C ATOM 821 O ALA A 56 -1.923 -3.723 8.007 1.00 0.00 O ATOM 822 CB ALA A 56 -3.834 -3.340 5.978 1.00 0.00 C ATOM 0 H ALA A 56 -2.767 -5.762 5.717 1.00 0.00 H new ATOM 0 HA ALA A 56 -2.029 -2.987 4.909 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.875 -2.325 6.372 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.438 -3.402 5.073 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -4.223 -4.035 6.722 1.00 0.00 H new ATOM 828 N ASN A 57 -0.193 -3.365 6.596 1.00 0.00 N ATOM 829 CA ASN A 57 0.792 -3.240 7.657 1.00 0.00 C ATOM 830 C ASN A 57 2.178 -3.044 7.040 1.00 0.00 C ATOM 831 O ASN A 57 2.986 -2.271 7.554 1.00 0.00 O ATOM 832 CB ASN A 57 0.833 -4.502 8.521 1.00 0.00 C ATOM 833 CG ASN A 57 1.541 -4.234 9.850 1.00 0.00 C ATOM 834 OD1 ASN A 57 2.129 -3.187 10.070 1.00 0.00 O ATOM 835 ND2 ASN A 57 1.453 -5.235 10.722 1.00 0.00 N ATOM 0 H ASN A 57 0.181 -3.261 5.653 1.00 0.00 H new ATOM 0 HA ASN A 57 0.514 -2.387 8.277 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.182 -4.851 8.710 1.00 0.00 H new ATOM 0 HB3 ASN A 57 1.349 -5.298 7.984 1.00 0.00 H new ATOM 0 HD21 ASN A 57 1.893 -5.153 11.639 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.946 -6.084 10.474 1.00 0.00 H new ATOM 842 N HIS A 58 2.411 -3.757 5.948 1.00 0.00 N ATOM 843 CA HIS A 58 3.686 -3.670 5.256 1.00 0.00 C ATOM 844 C HIS A 58 3.802 -2.312 4.562 1.00 0.00 C ATOM 845 O HIS A 58 4.905 -1.803 4.367 1.00 0.00 O ATOM 846 CB HIS A 58 3.861 -4.846 4.292 1.00 0.00 C ATOM 847 CG HIS A 58 4.347 -6.114 4.952 1.00 0.00 C ATOM 848 ND1 HIS A 58 5.600 -6.645 5.050 1.00 0.00 N flip ATOM 849 CD2 HIS A 58 3.500 -6.990 5.608 1.00 0.00 C flip ATOM 850 CE1 HIS A 58 5.522 -7.782 5.729 1.00 0.00 C flip ATOM 851 NE2 HIS A 58 4.221 -7.998 6.076 1.00 0.00 N flip ATOM 0 H HIS A 58 1.739 -4.397 5.525 1.00 0.00 H new ATOM 0 HA HIS A 58 4.501 -3.741 5.976 1.00 0.00 H new ATOM 0 HB2 HIS A 58 2.908 -5.046 3.802 1.00 0.00 H new ATOM 0 HB3 HIS A 58 4.567 -4.561 3.512 1.00 0.00 H new ATOM 0 HD2 HIS A 58 2.432 -6.872 5.720 1.00 0.00 H new ATOM 0 HE1 HIS A 58 6.352 -8.430 5.968 1.00 0.00 H new ATOM 0 HE2 HIS A 58 3.866 -8.796 6.603 1.00 0.00 H new ATOM 859 N VAL A 59 2.649 -1.764 4.207 1.00 0.00 N ATOM 860 CA VAL A 59 2.608 -0.474 3.539 1.00 0.00 C ATOM 861 C VAL A 59 2.002 0.566 4.484 1.00 0.00 C ATOM 862 O VAL A 59 1.162 0.236 5.320 1.00 0.00 O ATOM 863 CB VAL A 59 1.848 -0.595 2.216 1.00 0.00 C ATOM 864 CG1 VAL A 59 2.650 -1.403 1.195 1.00 0.00 C ATOM 865 CG2 VAL A 59 0.462 -1.206 2.434 1.00 0.00 C ATOM 0 H VAL A 59 1.736 -2.190 4.369 1.00 0.00 H new ATOM 0 HA VAL A 59 3.615 -0.139 3.291 1.00 0.00 H new ATOM 0 HB VAL A 59 1.712 0.409 1.815 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.087 -1.474 0.264 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.603 -0.908 1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.833 -2.404 1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.057 -1.281 1.478 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.567 -2.200 2.869 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.112 -0.573 3.110 1.00 0.00 H new ATOM 875 N GLY A 60 2.452 1.801 4.319 1.00 0.00 N ATOM 876 CA GLY A 60 1.965 2.891 5.147 1.00 0.00 C ATOM 877 C GLY A 60 2.205 4.243 4.471 1.00 0.00 C ATOM 878 O GLY A 60 2.125 4.352 3.248 1.00 0.00 O ATOM 0 H GLY A 60 3.148 2.071 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 60 0.900 2.760 5.338 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.467 2.870 6.114 1.00 0.00 H new ATOM 882 N LYS A 61 2.496 5.238 5.296 1.00 0.00 N ATOM 883 CA LYS A 61 2.748 6.577 4.793 1.00 0.00 C ATOM 884 C LYS A 61 4.229 6.917 4.980 1.00 0.00 C ATOM 885 O LYS A 61 4.815 6.606 6.015 1.00 0.00 O ATOM 886 CB LYS A 61 1.799 7.583 5.447 1.00 0.00 C ATOM 887 CG LYS A 61 1.833 8.926 4.715 1.00 0.00 C ATOM 888 CD LYS A 61 0.724 9.005 3.663 1.00 0.00 C ATOM 889 CE LYS A 61 -0.244 10.149 3.973 1.00 0.00 C ATOM 890 NZ LYS A 61 -1.229 9.732 4.996 1.00 0.00 N ATOM 0 H LYS A 61 2.563 5.143 6.309 1.00 0.00 H new ATOM 0 HA LYS A 61 2.541 6.627 3.724 1.00 0.00 H new ATOM 0 HB2 LYS A 61 0.783 7.187 5.441 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.079 7.727 6.491 1.00 0.00 H new ATOM 0 HG2 LYS A 61 1.717 9.738 5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.803 9.059 4.237 1.00 0.00 H new ATOM 0 HD2 LYS A 61 1.163 9.153 2.676 1.00 0.00 H new ATOM 0 HD3 LYS A 61 0.179 8.061 3.632 1.00 0.00 H new ATOM 0 HE2 LYS A 61 0.312 11.017 4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -0.762 10.452 3.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -1.878 10.520 5.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -1.771 8.917 4.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -0.731 9.465 5.869 1.00 0.00 H new ATOM 904 N HIS A 62 4.791 7.551 3.961 1.00 0.00 N ATOM 905 CA HIS A 62 6.191 7.936 4.000 1.00 0.00 C ATOM 906 C HIS A 62 6.302 9.451 4.187 1.00 0.00 C ATOM 907 O HIS A 62 5.553 10.212 3.576 1.00 0.00 O ATOM 908 CB HIS A 62 6.927 7.437 2.755 1.00 0.00 C ATOM 909 CG HIS A 62 8.287 8.060 2.554 1.00 0.00 C ATOM 910 ND1 HIS A 62 9.372 7.768 3.362 1.00 0.00 N ATOM 911 CD2 HIS A 62 8.727 8.962 1.630 1.00 0.00 C ATOM 912 CE1 HIS A 62 10.413 8.468 2.935 1.00 0.00 C ATOM 913 NE2 HIS A 62 10.011 9.208 1.862 1.00 0.00 N ATOM 0 H HIS A 62 4.302 7.807 3.104 1.00 0.00 H new ATOM 0 HA HIS A 62 6.678 7.463 4.853 1.00 0.00 H new ATOM 0 HB2 HIS A 62 7.041 6.355 2.822 1.00 0.00 H new ATOM 0 HB3 HIS A 62 6.313 7.639 1.877 1.00 0.00 H new ATOM 0 HD2 HIS A 62 8.132 9.401 0.843 1.00 0.00 H new ATOM 0 HE1 HIS A 62 11.405 8.455 3.362 1.00 0.00 H new ATOM 0 HE2 HIS A 62 10.600 9.845 1.326 1.00 0.00 H new ATOM 921 N SER A 63 7.242 9.843 5.034 1.00 0.00 N ATOM 922 CA SER A 63 7.460 11.253 5.309 1.00 0.00 C ATOM 923 C SER A 63 8.577 11.794 4.414 1.00 0.00 C ATOM 924 O SER A 63 8.351 12.701 3.614 1.00 0.00 O ATOM 925 CB SER A 63 7.805 11.480 6.782 1.00 0.00 C ATOM 926 OG SER A 63 6.638 11.626 7.587 1.00 0.00 O ATOM 0 H SER A 63 7.861 9.209 5.539 1.00 0.00 H new ATOM 0 HA SER A 63 6.537 11.790 5.093 1.00 0.00 H new ATOM 0 HB2 SER A 63 8.396 10.641 7.149 1.00 0.00 H new ATOM 0 HB3 SER A 63 8.424 12.372 6.876 1.00 0.00 H new ATOM 0 HG SER A 63 6.900 11.767 8.521 1.00 0.00 H new ATOM 932 N GLY A 64 9.757 11.214 4.578 1.00 0.00 N ATOM 933 CA GLY A 64 10.909 11.627 3.794 1.00 0.00 C ATOM 934 C GLY A 64 12.171 11.672 4.657 1.00 0.00 C ATOM 935 O GLY A 64 12.331 10.866 5.573 1.00 0.00 O ATOM 0 H GLY A 64 9.940 10.462 5.242 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.056 10.935 2.964 1.00 0.00 H new ATOM 0 HA3 GLY A 64 10.725 12.610 3.361 1.00 0.00 H new ATOM 939 N PRO A 65 13.059 12.648 4.326 1.00 0.00 N ATOM 940 CA PRO A 65 14.302 12.809 5.061 1.00 0.00 C ATOM 941 C PRO A 65 14.053 13.451 6.427 1.00 0.00 C ATOM 942 O PRO A 65 14.676 13.073 7.418 1.00 0.00 O ATOM 943 CB PRO A 65 15.185 13.655 4.159 1.00 0.00 C ATOM 944 CG PRO A 65 14.248 14.323 3.166 1.00 0.00 C ATOM 945 CD PRO A 65 12.903 13.619 3.248 1.00 0.00 C ATOM 0 HA PRO A 65 14.783 11.857 5.288 1.00 0.00 H new ATOM 0 HB2 PRO A 65 15.736 14.397 4.737 1.00 0.00 H new ATOM 0 HB3 PRO A 65 15.923 13.039 3.646 1.00 0.00 H new ATOM 0 HG2 PRO A 65 14.139 15.383 3.397 1.00 0.00 H new ATOM 0 HG3 PRO A 65 14.652 14.257 2.156 1.00 0.00 H new ATOM 0 HD2 PRO A 65 12.100 14.324 3.463 1.00 0.00 H new ATOM 0 HD3 PRO A 65 12.654 13.129 2.307 1.00 0.00 H new ATOM 953 N SER A 66 13.140 14.412 6.435 1.00 0.00 N ATOM 954 CA SER A 66 12.801 15.110 7.663 1.00 0.00 C ATOM 955 C SER A 66 14.047 15.781 8.245 1.00 0.00 C ATOM 956 O SER A 66 14.758 15.184 9.052 1.00 0.00 O ATOM 957 CB SER A 66 12.185 14.156 8.688 1.00 0.00 C ATOM 958 OG SER A 66 10.781 14.000 8.496 1.00 0.00 O ATOM 0 H SER A 66 12.625 14.723 5.611 1.00 0.00 H new ATOM 0 HA SER A 66 12.060 15.874 7.428 1.00 0.00 H new ATOM 0 HB2 SER A 66 12.671 13.183 8.616 1.00 0.00 H new ATOM 0 HB3 SER A 66 12.374 14.533 9.693 1.00 0.00 H new ATOM 0 HG SER A 66 10.425 13.382 9.169 1.00 0.00 H new ATOM 964 N SER A 67 14.273 17.013 7.813 1.00 0.00 N ATOM 965 CA SER A 67 15.421 17.771 8.282 1.00 0.00 C ATOM 966 C SER A 67 15.476 17.747 9.810 1.00 0.00 C ATOM 967 O SER A 67 14.458 17.538 10.469 1.00 0.00 O ATOM 968 CB SER A 67 15.371 19.214 7.775 1.00 0.00 C ATOM 969 OG SER A 67 16.614 19.627 7.215 1.00 0.00 O ATOM 0 H SER A 67 13.681 17.505 7.144 1.00 0.00 H new ATOM 0 HA SER A 67 16.323 17.305 7.886 1.00 0.00 H new ATOM 0 HB2 SER A 67 14.586 19.307 7.024 1.00 0.00 H new ATOM 0 HB3 SER A 67 15.106 19.878 8.598 1.00 0.00 H new ATOM 0 HG SER A 67 16.540 20.553 6.902 1.00 0.00 H new ATOM 975 N GLY A 68 16.675 17.963 10.331 1.00 0.00 N ATOM 976 CA GLY A 68 16.876 17.969 11.770 1.00 0.00 C ATOM 977 C GLY A 68 18.231 17.359 12.136 1.00 0.00 C ATOM 978 O GLY A 68 19.087 18.036 12.704 1.00 0.00 O ATOM 0 H GLY A 68 17.517 18.135 9.782 1.00 0.00 H new ATOM 0 HA2 GLY A 68 16.820 18.991 12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 68 16.077 17.408 12.255 1.00 0.00 H new TER 982 GLY A 68