USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.311 K(o=0.31,f=-1.8!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 30:sc= -0.388 USER MOD Single : A 20 SER OG : rot -133:sc= -0.309 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.410 7.668 9.923 1.00 0.00 N ATOM 2 CA GLY A 1 -1.426 6.210 9.613 1.00 0.00 C ATOM 3 C GLY A 1 -2.000 5.989 8.211 1.00 0.00 C ATOM 4 O GLY A 1 -3.200 6.031 8.011 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.020 7.816 10.876 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.819 8.165 9.226 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.380 8.042 9.884 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.416 5.804 9.671 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.026 5.678 10.351 1.00 0.00 H new ATOM 10 N CYS A 2 -1.151 5.752 7.243 1.00 0.00 N ATOM 11 CA CYS A 2 -1.641 5.524 5.846 1.00 0.00 C ATOM 12 C CYS A 2 -1.864 4.025 5.573 1.00 0.00 C ATOM 13 O CYS A 2 -2.193 3.639 4.467 1.00 0.00 O ATOM 14 CB CYS A 2 -0.540 6.083 4.936 1.00 0.00 C ATOM 15 SG CYS A 2 1.018 5.216 5.250 1.00 0.00 S ATOM 0 H CYS A 2 -0.139 5.706 7.358 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.601 6.011 5.673 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.826 5.967 3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.415 7.151 5.116 1.00 0.00 H new ATOM 20 N LEU A 3 -1.697 3.178 6.567 1.00 0.00 N ATOM 21 CA LEU A 3 -1.912 1.714 6.348 1.00 0.00 C ATOM 22 C LEU A 3 -3.412 1.414 6.256 1.00 0.00 C ATOM 23 O LEU A 3 -4.173 1.736 7.150 1.00 0.00 O ATOM 24 CB LEU A 3 -1.302 1.024 7.573 1.00 0.00 C ATOM 25 CG LEU A 3 -1.339 -0.496 7.381 1.00 0.00 C ATOM 26 CD1 LEU A 3 -0.104 -0.945 6.596 1.00 0.00 C ATOM 27 CD2 LEU A 3 -1.350 -1.184 8.750 1.00 0.00 C ATOM 0 H LEU A 3 -1.423 3.439 7.514 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.455 1.366 5.422 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.274 1.357 7.716 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.855 1.300 8.471 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.238 -0.768 6.829 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.132 -2.026 6.461 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.095 -0.457 5.621 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.796 -0.672 7.146 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.376 -2.265 8.614 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.451 -0.910 9.302 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.230 -0.867 9.309 1.00 0.00 H new ATOM 39 N GLY A 4 -3.840 0.809 5.177 1.00 0.00 N ATOM 40 CA GLY A 4 -5.291 0.495 5.016 1.00 0.00 C ATOM 41 C GLY A 4 -5.909 1.408 3.948 1.00 0.00 C ATOM 42 O GLY A 4 -6.999 1.156 3.471 1.00 0.00 O ATOM 0 H GLY A 4 -3.246 0.519 4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.416 -0.549 4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.809 0.630 5.966 1.00 0.00 H new ATOM 46 N ASP A 5 -5.223 2.463 3.561 1.00 0.00 N ATOM 47 CA ASP A 5 -5.779 3.378 2.518 1.00 0.00 C ATOM 48 C ASP A 5 -5.718 2.692 1.152 1.00 0.00 C ATOM 49 O ASP A 5 -4.758 2.017 0.834 1.00 0.00 O ATOM 50 CB ASP A 5 -4.878 4.617 2.541 1.00 0.00 C ATOM 51 CG ASP A 5 -5.251 5.505 3.732 1.00 0.00 C ATOM 52 OD1 ASP A 5 -4.785 5.225 4.825 1.00 0.00 O ATOM 53 OD2 ASP A 5 -5.999 6.449 3.532 1.00 0.00 O ATOM 0 H ASP A 5 -4.306 2.725 3.923 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.820 3.640 2.706 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.833 4.317 2.612 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.987 5.175 1.611 1.00 0.00 H new ATOM 58 N LYS A 6 -6.739 2.850 0.349 1.00 0.00 N ATOM 59 CA LYS A 6 -6.744 2.194 -0.996 1.00 0.00 C ATOM 60 C LYS A 6 -5.526 2.636 -1.820 1.00 0.00 C ATOM 61 O LYS A 6 -5.134 3.789 -1.800 1.00 0.00 O ATOM 62 CB LYS A 6 -8.053 2.637 -1.667 1.00 0.00 C ATOM 63 CG LYS A 6 -8.020 4.143 -1.953 1.00 0.00 C ATOM 64 CD LYS A 6 -7.794 4.375 -3.450 1.00 0.00 C ATOM 65 CE LYS A 6 -8.454 5.692 -3.872 1.00 0.00 C ATOM 66 NZ LYS A 6 -9.851 5.327 -4.246 1.00 0.00 N ATOM 0 H LYS A 6 -7.568 3.403 0.565 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.685 1.109 -0.916 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.198 2.086 -2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.899 2.401 -1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.957 4.604 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.225 4.616 -1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.726 4.406 -3.666 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.211 3.547 -4.024 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.441 6.417 -3.059 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.927 6.145 -4.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.364 6.180 -4.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.833 4.641 -5.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.331 4.905 -3.426 1.00 0.00 H new ATOM 80 N CYS A 7 -4.925 1.721 -2.538 1.00 0.00 N ATOM 81 CA CYS A 7 -3.730 2.074 -3.363 1.00 0.00 C ATOM 82 C CYS A 7 -3.878 1.516 -4.782 1.00 0.00 C ATOM 83 O CYS A 7 -4.419 0.444 -4.985 1.00 0.00 O ATOM 84 CB CYS A 7 -2.545 1.422 -2.648 1.00 0.00 C ATOM 85 SG CYS A 7 -1.027 1.724 -3.588 1.00 0.00 S ATOM 0 H CYS A 7 -5.211 0.743 -2.588 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.602 3.152 -3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.448 1.827 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.714 0.350 -2.546 1.00 0.00 H new ATOM 90 N ASP A 8 -3.395 2.238 -5.762 1.00 0.00 N ATOM 91 CA ASP A 8 -3.495 1.763 -7.173 1.00 0.00 C ATOM 92 C ASP A 8 -2.096 1.694 -7.799 1.00 0.00 C ATOM 93 O ASP A 8 -1.600 0.626 -8.104 1.00 0.00 O ATOM 94 CB ASP A 8 -4.368 2.809 -7.879 1.00 0.00 C ATOM 95 CG ASP A 8 -4.516 2.448 -9.360 1.00 0.00 C ATOM 96 OD1 ASP A 8 -5.448 1.730 -9.684 1.00 0.00 O ATOM 97 OD2 ASP A 8 -3.696 2.897 -10.144 1.00 0.00 O ATOM 0 H ASP A 8 -2.934 3.140 -5.643 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.924 0.764 -7.254 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.349 2.855 -7.407 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.919 3.797 -7.779 1.00 0.00 H new ATOM 102 N TYR A 9 -1.457 2.826 -7.987 1.00 0.00 N ATOM 103 CA TYR A 9 -0.087 2.834 -8.590 1.00 0.00 C ATOM 104 C TYR A 9 0.653 4.123 -8.210 1.00 0.00 C ATOM 105 O TYR A 9 1.708 4.085 -7.607 1.00 0.00 O ATOM 106 CB TYR A 9 -0.310 2.775 -10.106 1.00 0.00 C ATOM 107 CG TYR A 9 -0.058 1.370 -10.606 1.00 0.00 C ATOM 108 CD1 TYR A 9 1.231 0.824 -10.547 1.00 0.00 C ATOM 109 CD2 TYR A 9 -1.114 0.615 -11.132 1.00 0.00 C ATOM 110 CE1 TYR A 9 1.463 -0.476 -11.012 1.00 0.00 C ATOM 111 CE2 TYR A 9 -0.881 -0.685 -11.597 1.00 0.00 C ATOM 112 CZ TYR A 9 0.407 -1.230 -11.537 1.00 0.00 C ATOM 113 OH TYR A 9 0.636 -2.512 -11.995 1.00 0.00 O ATOM 0 H TYR A 9 -1.827 3.746 -7.748 1.00 0.00 H new ATOM 0 HA TYR A 9 0.519 2.000 -8.236 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.329 3.079 -10.345 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.357 3.475 -10.609 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.046 1.406 -10.143 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.108 1.035 -11.179 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.456 -0.897 -10.966 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.695 -1.267 -12.002 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.203 -2.896 -12.326 1.00 0.00 H new ATOM 123 N ASN A 10 0.104 5.261 -8.562 1.00 0.00 N ATOM 124 CA ASN A 10 0.770 6.557 -8.230 1.00 0.00 C ATOM 125 C ASN A 10 0.032 7.259 -7.080 1.00 0.00 C ATOM 126 O ASN A 10 -0.222 8.449 -7.126 1.00 0.00 O ATOM 127 CB ASN A 10 0.686 7.383 -9.518 1.00 0.00 C ATOM 128 CG ASN A 10 1.949 7.160 -10.354 1.00 0.00 C ATOM 129 OD1 ASN A 10 2.119 6.116 -10.953 1.00 0.00 O ATOM 130 ND2 ASN A 10 2.849 8.104 -10.424 1.00 0.00 N ATOM 0 H ASN A 10 -0.779 5.347 -9.066 1.00 0.00 H new ATOM 0 HA ASN A 10 1.800 6.422 -7.900 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.196 7.095 -10.090 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.579 8.441 -9.277 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.692 7.964 -10.980 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.708 8.981 -9.922 1.00 0.00 H new ATOM 137 N ASN A 11 -0.306 6.529 -6.045 1.00 0.00 N ATOM 138 CA ASN A 11 -1.021 7.150 -4.885 1.00 0.00 C ATOM 139 C ASN A 11 -0.038 7.945 -4.019 1.00 0.00 C ATOM 140 O ASN A 11 -0.315 9.062 -3.622 1.00 0.00 O ATOM 141 CB ASN A 11 -1.604 5.978 -4.090 1.00 0.00 C ATOM 142 CG ASN A 11 -3.020 5.675 -4.586 1.00 0.00 C ATOM 143 OD1 ASN A 11 -3.200 5.194 -5.688 1.00 0.00 O ATOM 144 ND2 ASN A 11 -4.041 5.937 -3.815 1.00 0.00 N ATOM 0 H ASN A 11 -0.118 5.531 -5.953 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.796 7.844 -5.210 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.972 5.098 -4.204 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.624 6.220 -3.027 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.988 5.738 -4.138 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.891 6.341 -2.890 1.00 0.00 H new ATOM 151 N GLY A 12 1.106 7.377 -3.720 1.00 0.00 N ATOM 152 CA GLY A 12 2.107 8.093 -2.877 1.00 0.00 C ATOM 153 C GLY A 12 1.812 7.824 -1.400 1.00 0.00 C ATOM 154 O GLY A 12 1.305 8.677 -0.696 1.00 0.00 O ATOM 0 H GLY A 12 1.387 6.446 -4.026 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.114 7.758 -3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.069 9.164 -3.078 1.00 0.00 H new ATOM 158 N CYS A 13 2.124 6.643 -0.927 1.00 0.00 N ATOM 159 CA CYS A 13 1.862 6.311 0.508 1.00 0.00 C ATOM 160 C CYS A 13 3.075 6.690 1.371 1.00 0.00 C ATOM 161 O CYS A 13 3.977 7.372 0.920 1.00 0.00 O ATOM 162 CB CYS A 13 1.622 4.798 0.529 1.00 0.00 C ATOM 163 SG CYS A 13 -0.034 4.451 -0.115 1.00 0.00 S ATOM 0 H CYS A 13 2.549 5.894 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 13 1.010 6.858 0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.374 4.290 -0.074 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.718 4.416 1.545 1.00 0.00 H new ATOM 168 N CYS A 14 3.102 6.256 2.608 1.00 0.00 N ATOM 169 CA CYS A 14 4.256 6.595 3.500 1.00 0.00 C ATOM 170 C CYS A 14 5.548 5.973 2.959 1.00 0.00 C ATOM 171 O CYS A 14 5.520 5.072 2.140 1.00 0.00 O ATOM 172 CB CYS A 14 3.912 5.992 4.866 1.00 0.00 C ATOM 173 SG CYS A 14 2.366 6.703 5.482 1.00 0.00 S ATOM 0 H CYS A 14 2.376 5.683 3.038 1.00 0.00 H new ATOM 0 HA CYS A 14 4.416 7.672 3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.816 4.909 4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.719 6.187 5.573 1.00 0.00 H new ATOM 178 N SER A 15 6.681 6.447 3.412 1.00 0.00 N ATOM 179 CA SER A 15 7.978 5.883 2.927 1.00 0.00 C ATOM 180 C SER A 15 8.134 4.438 3.412 1.00 0.00 C ATOM 181 O SER A 15 8.221 4.176 4.597 1.00 0.00 O ATOM 182 CB SER A 15 9.060 6.778 3.534 1.00 0.00 C ATOM 183 OG SER A 15 9.185 7.960 2.753 1.00 0.00 O ATOM 0 H SER A 15 6.764 7.199 4.096 1.00 0.00 H new ATOM 0 HA SER A 15 8.039 5.863 1.839 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.803 7.033 4.562 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.011 6.247 3.566 1.00 0.00 H new ATOM 0 HG SER A 15 9.876 8.536 3.140 1.00 0.00 H new ATOM 189 N GLY A 16 8.161 3.500 2.499 1.00 0.00 N ATOM 190 CA GLY A 16 8.300 2.065 2.890 1.00 0.00 C ATOM 191 C GLY A 16 6.943 1.352 2.785 1.00 0.00 C ATOM 192 O GLY A 16 6.776 0.259 3.291 1.00 0.00 O ATOM 0 H GLY A 16 8.092 3.668 1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.028 1.574 2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.679 1.993 3.910 1.00 0.00 H new ATOM 196 N TYR A 17 5.973 1.955 2.131 1.00 0.00 N ATOM 197 CA TYR A 17 4.636 1.298 1.997 1.00 0.00 C ATOM 198 C TYR A 17 4.445 0.787 0.567 1.00 0.00 C ATOM 199 O TYR A 17 4.499 1.544 -0.385 1.00 0.00 O ATOM 200 CB TYR A 17 3.609 2.386 2.323 1.00 0.00 C ATOM 201 CG TYR A 17 3.189 2.262 3.768 1.00 0.00 C ATOM 202 CD1 TYR A 17 4.109 2.522 4.791 1.00 0.00 C ATOM 203 CD2 TYR A 17 1.879 1.886 4.085 1.00 0.00 C ATOM 204 CE1 TYR A 17 3.720 2.406 6.130 1.00 0.00 C ATOM 205 CE2 TYR A 17 1.489 1.770 5.424 1.00 0.00 C ATOM 206 CZ TYR A 17 2.409 2.030 6.446 1.00 0.00 C ATOM 207 OH TYR A 17 2.023 1.915 7.766 1.00 0.00 O ATOM 0 H TYR A 17 6.052 2.870 1.687 1.00 0.00 H new ATOM 0 HA TYR A 17 4.533 0.440 2.661 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.037 3.372 2.140 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.741 2.289 1.671 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.120 2.812 4.546 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.169 1.685 3.296 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.430 2.606 6.919 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.478 1.480 5.669 1.00 0.00 H new ATOM 0 HH TYR A 17 2.541 2.541 8.314 1.00 0.00 H new ATOM 217 N VAL A 18 4.223 -0.493 0.411 1.00 0.00 N ATOM 218 CA VAL A 18 4.029 -1.063 -0.959 1.00 0.00 C ATOM 219 C VAL A 18 2.540 -1.054 -1.329 1.00 0.00 C ATOM 220 O VAL A 18 1.679 -0.919 -0.479 1.00 0.00 O ATOM 221 CB VAL A 18 4.555 -2.504 -0.884 1.00 0.00 C ATOM 222 CG1 VAL A 18 4.676 -3.082 -2.297 1.00 0.00 C ATOM 223 CG2 VAL A 18 5.934 -2.522 -0.214 1.00 0.00 C ATOM 0 H VAL A 18 4.167 -1.169 1.173 1.00 0.00 H new ATOM 0 HA VAL A 18 4.553 -0.483 -1.719 1.00 0.00 H new ATOM 0 HB VAL A 18 3.859 -3.105 -0.299 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.049 -4.105 -2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.697 -3.079 -2.776 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.368 -2.475 -2.881 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.301 -3.547 -0.164 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.629 -1.916 -0.795 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.854 -2.116 0.794 1.00 0.00 H new ATOM 233 N CYS A 19 2.237 -1.205 -2.594 1.00 0.00 N ATOM 234 CA CYS A 19 0.809 -1.213 -3.035 1.00 0.00 C ATOM 235 C CYS A 19 0.309 -2.657 -3.149 1.00 0.00 C ATOM 236 O CYS A 19 0.772 -3.419 -3.978 1.00 0.00 O ATOM 237 CB CYS A 19 0.810 -0.532 -4.407 1.00 0.00 C ATOM 238 SG CYS A 19 -0.847 0.096 -4.770 1.00 0.00 S ATOM 0 H CYS A 19 2.920 -1.323 -3.343 1.00 0.00 H new ATOM 0 HA CYS A 19 0.153 -0.700 -2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.531 0.285 -4.419 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.119 -1.240 -5.176 1.00 0.00 H new ATOM 243 N SER A 20 -0.631 -3.041 -2.320 1.00 0.00 N ATOM 244 CA SER A 20 -1.156 -4.439 -2.382 1.00 0.00 C ATOM 245 C SER A 20 -2.348 -4.519 -3.337 1.00 0.00 C ATOM 246 O SER A 20 -3.412 -4.004 -3.055 1.00 0.00 O ATOM 247 CB SER A 20 -1.596 -4.775 -0.956 1.00 0.00 C ATOM 248 OG SER A 20 -0.694 -5.722 -0.399 1.00 0.00 O ATOM 0 H SER A 20 -1.055 -2.449 -1.606 1.00 0.00 H new ATOM 0 HA SER A 20 -0.403 -5.137 -2.749 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.616 -3.872 -0.346 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.609 -5.179 -0.961 1.00 0.00 H new ATOM 0 HG SER A 20 -1.200 -6.441 0.034 1.00 0.00 H new ATOM 254 N ARG A 21 -2.183 -5.174 -4.459 1.00 0.00 N ATOM 255 CA ARG A 21 -3.319 -5.303 -5.422 1.00 0.00 C ATOM 256 C ARG A 21 -4.305 -6.368 -4.918 1.00 0.00 C ATOM 257 O ARG A 21 -5.482 -6.328 -5.223 1.00 0.00 O ATOM 258 CB ARG A 21 -2.687 -5.734 -6.750 1.00 0.00 C ATOM 259 CG ARG A 21 -3.182 -4.814 -7.869 1.00 0.00 C ATOM 260 CD ARG A 21 -2.421 -5.118 -9.164 1.00 0.00 C ATOM 261 NE ARG A 21 -2.091 -3.784 -9.745 1.00 0.00 N ATOM 262 CZ ARG A 21 -3.030 -3.057 -10.295 1.00 0.00 C ATOM 263 NH1 ARG A 21 -3.403 -1.938 -9.730 1.00 0.00 N ATOM 264 NH2 ARG A 21 -3.592 -3.449 -11.410 1.00 0.00 N ATOM 0 H ARG A 21 -1.314 -5.623 -4.749 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.875 -4.372 -5.533 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.600 -5.688 -6.680 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.949 -6.769 -6.972 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.252 -4.956 -8.023 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.036 -3.771 -7.587 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.518 -5.695 -8.964 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.030 -5.707 -9.850 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.132 -3.438 -9.713 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.962 -1.633 -8.862 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.135 -1.370 -10.157 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.298 -4.321 -11.850 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.324 -2.883 -11.839 1.00 0.00 H new ATOM 278 N THR A 22 -3.827 -7.312 -4.137 1.00 0.00 N ATOM 279 CA THR A 22 -4.725 -8.379 -3.594 1.00 0.00 C ATOM 280 C THR A 22 -5.722 -7.772 -2.599 1.00 0.00 C ATOM 281 O THR A 22 -6.900 -8.073 -2.631 1.00 0.00 O ATOM 282 CB THR A 22 -3.789 -9.368 -2.885 1.00 0.00 C ATOM 283 OG1 THR A 22 -2.791 -9.812 -3.794 1.00 0.00 O ATOM 284 CG2 THR A 22 -4.591 -10.570 -2.384 1.00 0.00 C ATOM 0 H THR A 22 -2.850 -7.387 -3.853 1.00 0.00 H new ATOM 0 HA THR A 22 -5.310 -8.864 -4.375 1.00 0.00 H new ATOM 0 HB THR A 22 -3.316 -8.871 -2.038 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.193 -10.442 -3.341 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.923 -11.269 -1.882 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.355 -10.231 -1.684 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.068 -11.067 -3.229 1.00 0.00 H new ATOM 292 N TRP A 23 -5.258 -6.915 -1.720 1.00 0.00 N ATOM 293 CA TRP A 23 -6.181 -6.281 -0.723 1.00 0.00 C ATOM 294 C TRP A 23 -6.610 -4.882 -1.194 1.00 0.00 C ATOM 295 O TRP A 23 -7.520 -4.293 -0.642 1.00 0.00 O ATOM 296 CB TRP A 23 -5.385 -6.161 0.583 1.00 0.00 C ATOM 297 CG TRP A 23 -4.552 -7.382 0.827 1.00 0.00 C ATOM 298 CD1 TRP A 23 -3.238 -7.367 1.149 1.00 0.00 C ATOM 299 CD2 TRP A 23 -4.949 -8.784 0.787 1.00 0.00 C ATOM 300 NE1 TRP A 23 -2.801 -8.671 1.301 1.00 0.00 N ATOM 301 CE2 TRP A 23 -3.819 -9.580 1.089 1.00 0.00 C ATOM 302 CE3 TRP A 23 -6.167 -9.435 0.518 1.00 0.00 C ATOM 303 CZ2 TRP A 23 -3.894 -10.973 1.123 1.00 0.00 C ATOM 304 CZ3 TRP A 23 -6.246 -10.836 0.552 1.00 0.00 C ATOM 305 CH2 TRP A 23 -5.113 -11.604 0.854 1.00 0.00 C ATOM 0 H TRP A 23 -4.282 -6.627 -1.649 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.084 -6.878 -0.596 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.742 -5.282 0.540 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.071 -6.013 1.417 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.630 -6.482 1.268 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.844 -8.929 1.540 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.046 -8.853 0.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.017 -11.560 1.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.186 -11.325 0.344 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -5.181 -12.682 0.879 1.00 0.00 H new ATOM 316 N LYS A 24 -5.957 -4.349 -2.206 1.00 0.00 N ATOM 317 CA LYS A 24 -6.305 -2.989 -2.731 1.00 0.00 C ATOM 318 C LYS A 24 -6.030 -1.892 -1.686 1.00 0.00 C ATOM 319 O LYS A 24 -6.729 -0.899 -1.629 1.00 0.00 O ATOM 320 CB LYS A 24 -7.796 -3.054 -3.079 1.00 0.00 C ATOM 321 CG LYS A 24 -8.004 -2.556 -4.510 1.00 0.00 C ATOM 322 CD LYS A 24 -9.252 -3.210 -5.104 1.00 0.00 C ATOM 323 CE LYS A 24 -10.472 -2.320 -4.844 1.00 0.00 C ATOM 324 NZ LYS A 24 -11.529 -3.243 -4.338 1.00 0.00 N ATOM 0 H LYS A 24 -5.188 -4.807 -2.695 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.697 -2.732 -3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.160 -4.077 -2.981 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.371 -2.444 -2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.111 -1.471 -4.516 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.132 -2.794 -5.119 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.121 -3.361 -6.176 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.406 -4.194 -4.660 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.245 -1.544 -4.113 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.793 -1.816 -5.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.395 -2.703 -4.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.731 -3.967 -5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.199 -3.703 -3.466 1.00 0.00 H new ATOM 338 N TRP A 25 -5.003 -2.047 -0.878 1.00 0.00 N ATOM 339 CA TRP A 25 -4.680 -0.993 0.137 1.00 0.00 C ATOM 340 C TRP A 25 -3.158 -0.924 0.355 1.00 0.00 C ATOM 341 O TRP A 25 -2.447 -1.883 0.123 1.00 0.00 O ATOM 342 CB TRP A 25 -5.471 -1.383 1.416 1.00 0.00 C ATOM 343 CG TRP A 25 -4.626 -2.112 2.429 1.00 0.00 C ATOM 344 CD1 TRP A 25 -3.489 -1.642 2.986 1.00 0.00 C ATOM 345 CD2 TRP A 25 -4.865 -3.412 3.047 1.00 0.00 C ATOM 346 NE1 TRP A 25 -2.994 -2.581 3.869 1.00 0.00 N ATOM 347 CE2 TRP A 25 -3.808 -3.686 3.947 1.00 0.00 C ATOM 348 CE3 TRP A 25 -5.875 -4.376 2.907 1.00 0.00 C ATOM 349 CZ2 TRP A 25 -3.756 -4.870 4.682 1.00 0.00 C ATOM 350 CZ3 TRP A 25 -5.827 -5.570 3.647 1.00 0.00 C ATOM 351 CH2 TRP A 25 -4.770 -5.816 4.532 1.00 0.00 C ATOM 0 H TRP A 25 -4.379 -2.854 -0.879 1.00 0.00 H new ATOM 0 HA TRP A 25 -4.971 0.009 -0.180 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.880 -0.482 1.873 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -6.317 -2.011 1.137 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -3.038 -0.684 2.774 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -2.130 -2.468 4.399 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -6.695 -4.199 2.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.937 -5.053 5.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -6.611 -6.303 3.532 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -4.740 -6.736 5.097 1.00 0.00 H new ATOM 362 N CYS A 26 -2.656 0.211 0.786 1.00 0.00 N ATOM 363 CA CYS A 26 -1.178 0.353 1.006 1.00 0.00 C ATOM 364 C CYS A 26 -0.745 -0.367 2.286 1.00 0.00 C ATOM 365 O CYS A 26 -1.129 -0.001 3.382 1.00 0.00 O ATOM 366 CB CYS A 26 -0.922 1.851 1.136 1.00 0.00 C ATOM 367 SG CYS A 26 -0.069 2.446 -0.344 1.00 0.00 S ATOM 0 H CYS A 26 -3.205 1.045 0.995 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.612 -0.089 0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.865 2.382 1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.320 2.053 2.022 1.00 0.00 H new ATOM 372 N VAL A 27 0.062 -1.381 2.146 1.00 0.00 N ATOM 373 CA VAL A 27 0.540 -2.144 3.343 1.00 0.00 C ATOM 374 C VAL A 27 2.013 -1.815 3.621 1.00 0.00 C ATOM 375 O VAL A 27 2.677 -1.180 2.823 1.00 0.00 O ATOM 376 CB VAL A 27 0.384 -3.637 2.991 1.00 0.00 C ATOM 377 CG1 VAL A 27 0.109 -4.437 4.267 1.00 0.00 C ATOM 378 CG2 VAL A 27 -0.780 -3.845 2.012 1.00 0.00 C ATOM 0 H VAL A 27 0.415 -1.719 1.251 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.029 -1.886 4.236 1.00 0.00 H new ATOM 0 HB VAL A 27 1.307 -3.979 2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.001 -5.492 4.018 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.941 -4.313 4.961 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.808 -4.076 4.732 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.873 -4.905 1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.706 -3.492 2.467 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.590 -3.286 1.096 1.00 0.00 H new ATOM 388 N LEU A 28 2.528 -2.246 4.746 1.00 0.00 N ATOM 389 CA LEU A 28 3.960 -1.965 5.077 1.00 0.00 C ATOM 390 C LEU A 28 4.874 -2.949 4.335 1.00 0.00 C ATOM 391 O LEU A 28 4.508 -4.083 4.087 1.00 0.00 O ATOM 392 CB LEU A 28 4.072 -2.162 6.593 1.00 0.00 C ATOM 393 CG LEU A 28 4.696 -0.917 7.229 1.00 0.00 C ATOM 394 CD1 LEU A 28 4.481 -0.955 8.743 1.00 0.00 C ATOM 395 CD2 LEU A 28 6.198 -0.887 6.927 1.00 0.00 C ATOM 0 H LEU A 28 2.019 -2.780 5.450 1.00 0.00 H new ATOM 0 HA LEU A 28 4.262 -0.961 4.779 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.086 -2.345 7.020 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.682 -3.039 6.812 1.00 0.00 H new ATOM 0 HG LEU A 28 4.225 -0.024 6.818 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.925 -0.069 9.196 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.413 -0.976 8.958 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.952 -1.848 9.155 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.643 -0.001 7.380 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.670 -1.780 7.338 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.352 -0.859 5.848 1.00 0.00 H new ATOM 407 N ALA A 29 6.060 -2.521 3.979 1.00 0.00 N ATOM 408 CA ALA A 29 7.001 -3.427 3.251 1.00 0.00 C ATOM 409 C ALA A 29 7.738 -4.340 4.240 1.00 0.00 C ATOM 410 O ALA A 29 8.792 -4.001 4.747 1.00 0.00 O ATOM 411 CB ALA A 29 7.985 -2.494 2.538 1.00 0.00 C ATOM 0 H ALA A 29 6.417 -1.583 4.161 1.00 0.00 H new ATOM 0 HA ALA A 29 6.481 -4.080 2.550 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.710 -3.087 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.440 -1.847 1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 29 8.507 -1.883 3.275 1.00 0.00 H new ATOM 417 N GLY A 30 7.189 -5.498 4.513 1.00 0.00 N ATOM 418 CA GLY A 30 7.848 -6.443 5.464 1.00 0.00 C ATOM 419 C GLY A 30 8.692 -7.450 4.675 1.00 0.00 C ATOM 420 O GLY A 30 9.844 -7.192 4.383 1.00 0.00 O ATOM 0 H GLY A 30 6.310 -5.830 4.116 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.477 -5.893 6.164 1.00 0.00 H new ATOM 0 HA3 GLY A 30 7.096 -6.966 6.055 1.00 0.00 H new