USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 20 GLN : amide:sc= 0.0215 K(o=1.7,f=-3!) USER MOD Set 1.2: A 32 SER OG : rot -23:sc= 1.64 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.23 K(o=2.1,f=1.5) USER MOD Set 2.2: A 15 ASN : amide:sc= 0.88 K(o=2.1,f=1.5) USER MOD Set 3.1: A 2 GLN : amide:sc= 0.575 K(o=2.7,f=-11!) USER MOD Set 3.2: A 10 LYS NZ :NH3+ -133:sc= 2.13 (180deg=1.74) USER MOD Single : A 6 GLN : amide:sc= 2.23 K(o=2.2,f=-8.7!) USER MOD Single : A 19 SER OG : rot 129:sc= 1.85 USER MOD Single : A 26 SER OG : rot 63:sc= 0.603 USER MOD Single : A 27 THR OG1 : rot 100:sc= 0.893 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLN A 2 3.440 2.498 2.981 1.00 0.00 N ATOM 19 CA GLN A 2 4.509 1.618 2.504 1.00 0.00 C ATOM 20 C GLN A 2 4.289 1.109 1.070 1.00 0.00 C ATOM 21 O GLN A 2 5.240 0.651 0.435 1.00 0.00 O ATOM 22 CB GLN A 2 4.626 0.450 3.499 1.00 0.00 C ATOM 23 CG GLN A 2 5.777 -0.518 3.196 1.00 0.00 C ATOM 24 CD GLN A 2 7.110 0.198 3.049 1.00 0.00 C ATOM 25 OE1 GLN A 2 7.716 0.202 1.988 1.00 0.00 O ATOM 26 NE2 GLN A 2 7.603 0.841 4.091 1.00 0.00 N ATOM 0 HA GLN A 2 5.437 2.188 2.458 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.760 0.854 4.503 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.689 -0.106 3.502 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.849 -1.255 3.996 1.00 0.00 H new ATOM 0 HG3 GLN A 2 5.557 -1.064 2.279 1.00 0.00 H new ATOM 0 HE21 GLN A 2 7.098 0.839 4.977 1.00 0.00 H new ATOM 0 HE22 GLN A 2 8.489 1.340 4.010 1.00 0.00 H new ATOM 35 N CYS A 3 3.066 1.195 0.542 1.00 0.00 N ATOM 36 CA CYS A 3 2.712 0.637 -0.760 1.00 0.00 C ATOM 37 C CYS A 3 1.411 1.258 -1.286 1.00 0.00 C ATOM 38 O CYS A 3 0.806 2.105 -0.628 1.00 0.00 O ATOM 39 CB CYS A 3 2.584 -0.883 -0.598 1.00 0.00 C ATOM 40 SG CYS A 3 1.336 -1.384 0.615 1.00 0.00 S ATOM 0 H CYS A 3 2.289 1.658 1.012 1.00 0.00 H new ATOM 0 HA CYS A 3 3.485 0.866 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.336 -1.323 -1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.550 -1.290 -0.301 1.00 0.00 H new ATOM 45 N GLY A 4 0.960 0.832 -2.468 1.00 0.00 N ATOM 46 CA GLY A 4 -0.345 1.218 -2.998 1.00 0.00 C ATOM 47 C GLY A 4 -0.387 2.663 -3.494 1.00 0.00 C ATOM 48 O GLY A 4 0.629 3.357 -3.545 1.00 0.00 O ATOM 0 H GLY A 4 1.489 0.212 -3.081 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.609 0.551 -3.818 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.099 1.084 -2.223 1.00 0.00 H new ATOM 52 N ARG A 5 -1.573 3.131 -3.902 1.00 0.00 N ATOM 53 CA ARG A 5 -1.753 4.434 -4.555 1.00 0.00 C ATOM 54 C ARG A 5 -1.183 5.592 -3.734 1.00 0.00 C ATOM 55 O ARG A 5 -0.511 6.458 -4.289 1.00 0.00 O ATOM 56 CB ARG A 5 -3.242 4.612 -4.890 1.00 0.00 C ATOM 57 CG ARG A 5 -3.545 5.776 -5.851 1.00 0.00 C ATOM 58 CD ARG A 5 -3.652 7.157 -5.188 1.00 0.00 C ATOM 59 NE ARG A 5 -4.617 7.148 -4.079 1.00 0.00 N ATOM 60 CZ ARG A 5 -5.930 7.311 -4.131 1.00 0.00 C ATOM 61 NH1 ARG A 5 -6.551 7.644 -5.239 1.00 0.00 N ATOM 62 NH2 ARG A 5 -6.632 7.120 -3.042 1.00 0.00 N ATOM 0 H ARG A 5 -2.443 2.611 -3.787 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.178 4.451 -5.481 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.616 3.687 -5.330 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.794 4.770 -3.963 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.763 5.814 -6.609 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.481 5.565 -6.369 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.673 7.461 -4.818 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.955 7.896 -5.930 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.225 6.997 -3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.020 7.786 -6.098 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.564 7.761 -5.240 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.166 6.851 -2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.645 7.240 -3.060 1.00 0.00 H new ATOM 76 N GLN A 6 -1.365 5.584 -2.411 1.00 0.00 N ATOM 77 CA GLN A 6 -0.789 6.617 -1.543 1.00 0.00 C ATOM 78 C GLN A 6 0.749 6.587 -1.516 1.00 0.00 C ATOM 79 O GLN A 6 1.368 7.578 -1.144 1.00 0.00 O ATOM 80 CB GLN A 6 -1.340 6.495 -0.117 1.00 0.00 C ATOM 81 CG GLN A 6 -2.817 6.899 0.002 1.00 0.00 C ATOM 82 CD GLN A 6 -3.772 5.921 -0.667 1.00 0.00 C ATOM 83 OE1 GLN A 6 -4.585 6.287 -1.508 1.00 0.00 O ATOM 84 NE2 GLN A 6 -3.665 4.652 -0.337 1.00 0.00 N ATOM 0 H GLN A 6 -1.906 4.875 -1.917 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.085 7.576 -1.968 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.224 5.466 0.223 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.745 7.120 0.549 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.078 6.984 1.057 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.952 7.886 -0.441 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.983 4.363 0.365 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.264 3.957 -0.783 1.00 0.00 H new ATOM 93 N ALA A 7 1.372 5.499 -1.975 1.00 0.00 N ATOM 94 CA ALA A 7 2.798 5.433 -2.265 1.00 0.00 C ATOM 95 C ALA A 7 3.024 5.292 -3.781 1.00 0.00 C ATOM 96 O ALA A 7 3.885 4.534 -4.228 1.00 0.00 O ATOM 97 CB ALA A 7 3.408 4.282 -1.462 1.00 0.00 C ATOM 0 H ALA A 7 0.884 4.622 -2.158 1.00 0.00 H new ATOM 0 HA ALA A 7 3.298 6.354 -1.964 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.476 4.220 -1.669 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.254 4.459 -0.398 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.928 3.345 -1.747 1.00 0.00 H new ATOM 103 N GLY A 8 2.200 5.963 -4.596 1.00 0.00 N ATOM 104 CA GLY A 8 2.385 6.035 -6.046 1.00 0.00 C ATOM 105 C GLY A 8 2.169 4.710 -6.777 1.00 0.00 C ATOM 106 O GLY A 8 2.500 4.604 -7.953 1.00 0.00 O ATOM 0 H GLY A 8 1.382 6.473 -4.263 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.696 6.776 -6.451 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.394 6.390 -6.254 1.00 0.00 H new ATOM 110 N GLY A 9 1.646 3.688 -6.095 1.00 0.00 N ATOM 111 CA GLY A 9 1.542 2.336 -6.635 1.00 0.00 C ATOM 112 C GLY A 9 2.682 1.420 -6.186 1.00 0.00 C ATOM 113 O GLY A 9 2.760 0.289 -6.663 1.00 0.00 O ATOM 0 H GLY A 9 1.281 3.779 -5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.591 1.900 -6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.532 2.386 -7.724 1.00 0.00 H new ATOM 117 N LYS A 10 3.569 1.869 -5.284 1.00 0.00 N ATOM 118 CA LYS A 10 4.668 1.040 -4.780 1.00 0.00 C ATOM 119 C LYS A 10 4.182 -0.319 -4.247 1.00 0.00 C ATOM 120 O LYS A 10 3.087 -0.433 -3.694 1.00 0.00 O ATOM 121 CB LYS A 10 5.435 1.841 -3.713 1.00 0.00 C ATOM 122 CG LYS A 10 6.437 0.958 -2.969 1.00 0.00 C ATOM 123 CD LYS A 10 7.297 1.715 -1.961 1.00 0.00 C ATOM 124 CE LYS A 10 8.262 0.726 -1.297 1.00 0.00 C ATOM 125 NZ LYS A 10 7.554 -0.351 -0.568 1.00 0.00 N ATOM 0 H LYS A 10 3.543 2.809 -4.888 1.00 0.00 H new ATOM 0 HA LYS A 10 5.340 0.800 -5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.960 2.671 -4.186 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.730 2.273 -3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.895 0.168 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.088 0.472 -3.696 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.853 2.509 -2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.667 2.191 -1.209 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.905 0.284 -2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.910 1.264 -0.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.977 -0.468 0.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.550 -0.100 -0.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.637 -1.242 -1.098 1.00 0.00 H new ATOM 139 N LEU A 11 5.041 -1.335 -4.362 1.00 0.00 N ATOM 140 CA LEU A 11 4.770 -2.712 -3.952 1.00 0.00 C ATOM 141 C LEU A 11 5.361 -3.050 -2.569 1.00 0.00 C ATOM 142 O LEU A 11 5.960 -2.207 -1.895 1.00 0.00 O ATOM 143 CB LEU A 11 5.300 -3.661 -5.044 1.00 0.00 C ATOM 144 CG LEU A 11 4.777 -3.341 -6.454 1.00 0.00 C ATOM 145 CD1 LEU A 11 5.326 -4.373 -7.436 1.00 0.00 C ATOM 146 CD2 LEU A 11 3.251 -3.383 -6.519 1.00 0.00 C ATOM 0 H LEU A 11 5.974 -1.216 -4.756 1.00 0.00 H new ATOM 0 HA LEU A 11 3.693 -2.838 -3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.389 -3.617 -5.052 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.024 -4.684 -4.788 1.00 0.00 H new ATOM 0 HG LEU A 11 5.107 -2.334 -6.709 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.959 -4.152 -8.438 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.415 -4.336 -7.432 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.996 -5.369 -7.140 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.923 -3.151 -7.532 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.902 -4.378 -6.244 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.837 -2.649 -5.827 1.00 0.00 H new ATOM 158 N CYS A 12 5.168 -4.303 -2.149 1.00 0.00 N ATOM 159 CA CYS A 12 5.506 -4.831 -0.832 1.00 0.00 C ATOM 160 C CYS A 12 6.613 -5.894 -0.907 1.00 0.00 C ATOM 161 O CYS A 12 6.942 -6.358 -1.998 1.00 0.00 O ATOM 162 CB CYS A 12 4.212 -5.423 -0.277 1.00 0.00 C ATOM 163 SG CYS A 12 3.056 -4.159 0.274 1.00 0.00 S ATOM 0 H CYS A 12 4.750 -5.011 -2.753 1.00 0.00 H new ATOM 0 HA CYS A 12 5.899 -4.045 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.738 -6.035 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.447 -6.084 0.557 1.00 0.00 H new ATOM 168 N PRO A 13 7.204 -6.294 0.232 1.00 0.00 N ATOM 169 CA PRO A 13 8.358 -7.181 0.221 1.00 0.00 C ATOM 170 C PRO A 13 7.986 -8.660 0.066 1.00 0.00 C ATOM 171 O PRO A 13 6.850 -9.075 0.318 1.00 0.00 O ATOM 172 CB PRO A 13 9.064 -6.927 1.557 1.00 0.00 C ATOM 173 CG PRO A 13 7.911 -6.558 2.487 1.00 0.00 C ATOM 174 CD PRO A 13 6.965 -5.779 1.573 1.00 0.00 C ATOM 0 HA PRO A 13 8.993 -6.971 -0.639 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.598 -7.811 1.906 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.795 -6.122 1.481 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.431 -7.443 2.904 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.249 -5.952 3.328 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.926 -5.924 1.869 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.164 -4.709 1.623 1.00 0.00 H new ATOM 182 N ASN A 14 9.005 -9.448 -0.302 1.00 0.00 N ATOM 183 CA ASN A 14 9.045 -10.905 -0.459 1.00 0.00 C ATOM 184 C ASN A 14 7.945 -11.480 -1.361 1.00 0.00 C ATOM 185 O ASN A 14 8.227 -12.003 -2.433 1.00 0.00 O ATOM 186 CB ASN A 14 9.084 -11.571 0.927 1.00 0.00 C ATOM 187 CG ASN A 14 9.698 -12.957 0.842 1.00 0.00 C ATOM 188 OD1 ASN A 14 10.907 -13.100 0.777 1.00 0.00 O ATOM 189 ND2 ASN A 14 8.910 -14.012 0.832 1.00 0.00 N ATOM 0 H ASN A 14 9.913 -9.037 -0.519 1.00 0.00 H new ATOM 0 HA ASN A 14 9.963 -11.143 -0.996 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.661 -10.954 1.616 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.074 -11.640 1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.311 -14.948 0.770 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.898 -13.893 0.886 1.00 0.00 H new ATOM 196 N ASN A 15 6.697 -11.393 -0.909 1.00 0.00 N ATOM 197 CA ASN A 15 5.519 -11.907 -1.595 1.00 0.00 C ATOM 198 C ASN A 15 4.209 -11.276 -1.088 1.00 0.00 C ATOM 199 O ASN A 15 3.152 -11.887 -1.251 1.00 0.00 O ATOM 200 CB ASN A 15 5.498 -13.438 -1.443 1.00 0.00 C ATOM 201 CG ASN A 15 5.256 -13.868 -0.005 1.00 0.00 C ATOM 202 OD1 ASN A 15 6.172 -14.225 0.720 1.00 0.00 O ATOM 203 ND2 ASN A 15 4.021 -13.809 0.446 1.00 0.00 N ATOM 0 H ASN A 15 6.472 -10.945 -0.021 1.00 0.00 H new ATOM 0 HA ASN A 15 5.584 -11.635 -2.648 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.719 -13.854 -2.081 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.446 -13.849 -1.789 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.818 -14.063 1.413 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.266 -13.509 -0.171 1.00 0.00 H new ATOM 210 N LEU A 16 4.250 -10.146 -0.370 1.00 0.00 N ATOM 211 CA LEU A 16 3.049 -9.628 0.270 1.00 0.00 C ATOM 212 C LEU A 16 2.217 -8.742 -0.666 1.00 0.00 C ATOM 213 O LEU A 16 2.699 -8.209 -1.665 1.00 0.00 O ATOM 214 CB LEU A 16 3.447 -8.864 1.538 1.00 0.00 C ATOM 215 CG LEU A 16 4.141 -9.708 2.617 1.00 0.00 C ATOM 216 CD1 LEU A 16 4.392 -8.825 3.838 1.00 0.00 C ATOM 217 CD2 LEU A 16 3.279 -10.880 3.082 1.00 0.00 C ATOM 0 H LEU A 16 5.090 -9.586 -0.223 1.00 0.00 H new ATOM 0 HA LEU A 16 2.413 -10.474 0.531 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.110 -8.045 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.552 -8.416 1.969 1.00 0.00 H new ATOM 0 HG LEU A 16 5.062 -10.098 2.183 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.885 -9.410 4.615 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.029 -7.986 3.556 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.442 -8.448 4.216 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.814 -11.445 3.845 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.345 -10.502 3.499 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.061 -11.530 2.235 1.00 0.00 H new ATOM 229 N CYS A 17 0.961 -8.561 -0.277 1.00 0.00 N ATOM 230 CA CYS A 17 -0.016 -7.659 -0.868 1.00 0.00 C ATOM 231 C CYS A 17 -0.042 -6.344 -0.072 1.00 0.00 C ATOM 232 O CYS A 17 0.754 -6.157 0.850 1.00 0.00 O ATOM 233 CB CYS A 17 -1.373 -8.375 -0.879 1.00 0.00 C ATOM 234 SG CYS A 17 -2.509 -7.922 -2.216 1.00 0.00 S ATOM 0 H CYS A 17 0.573 -9.076 0.513 1.00 0.00 H new ATOM 0 HA CYS A 17 0.242 -7.400 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.193 -9.449 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.869 -8.182 0.072 1.00 0.00 H new ATOM 239 N CYS A 18 -0.942 -5.432 -0.443 1.00 0.00 N ATOM 240 CA CYS A 18 -1.059 -4.086 0.112 1.00 0.00 C ATOM 241 C CYS A 18 -2.514 -3.751 0.490 1.00 0.00 C ATOM 242 O CYS A 18 -3.441 -4.289 -0.111 1.00 0.00 O ATOM 243 CB CYS A 18 -0.560 -3.114 -0.959 1.00 0.00 C ATOM 244 SG CYS A 18 -0.414 -1.398 -0.415 1.00 0.00 S ATOM 0 H CYS A 18 -1.636 -5.620 -1.167 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.469 -4.011 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.414 -3.453 -1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.239 -3.154 -1.811 1.00 0.00 H new ATOM 249 N SER A 19 -2.736 -2.835 1.439 1.00 0.00 N ATOM 250 CA SER A 19 -4.060 -2.314 1.792 1.00 0.00 C ATOM 251 C SER A 19 -4.495 -1.213 0.832 1.00 0.00 C ATOM 252 O SER A 19 -3.677 -0.645 0.107 1.00 0.00 O ATOM 253 CB SER A 19 -4.072 -1.762 3.227 1.00 0.00 C ATOM 254 OG SER A 19 -3.212 -0.659 3.417 1.00 0.00 O ATOM 0 H SER A 19 -1.984 -2.427 1.994 1.00 0.00 H new ATOM 0 HA SER A 19 -4.760 -3.147 1.720 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.089 -1.467 3.485 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.786 -2.557 3.915 1.00 0.00 H new ATOM 0 HG SER A 19 -3.707 0.073 3.841 1.00 0.00 H new ATOM 260 N GLN A 20 -5.779 -0.846 0.852 1.00 0.00 N ATOM 261 CA GLN A 20 -6.232 0.298 0.055 1.00 0.00 C ATOM 262 C GLN A 20 -5.610 1.608 0.555 1.00 0.00 C ATOM 263 O GLN A 20 -5.325 2.504 -0.242 1.00 0.00 O ATOM 264 CB GLN A 20 -7.769 0.359 -0.016 1.00 0.00 C ATOM 265 CG GLN A 20 -8.480 0.861 1.247 1.00 0.00 C ATOM 266 CD GLN A 20 -8.084 0.091 2.498 1.00 0.00 C ATOM 267 OE1 GLN A 20 -7.361 0.607 3.338 1.00 0.00 O ATOM 268 NE2 GLN A 20 -8.460 -1.165 2.615 1.00 0.00 N ATOM 0 H GLN A 20 -6.507 -1.310 1.396 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.880 0.157 -0.967 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.049 1.005 -0.848 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.142 -0.639 -0.247 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.252 1.917 1.390 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.558 0.784 1.105 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -9.063 -1.585 1.908 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.148 -1.719 3.413 1.00 0.00 H new ATOM 277 N TRP A 21 -5.335 1.704 1.862 1.00 0.00 N ATOM 278 CA TRP A 21 -4.648 2.852 2.437 1.00 0.00 C ATOM 279 C TRP A 21 -3.138 2.835 2.210 1.00 0.00 C ATOM 280 O TRP A 21 -2.566 3.911 2.053 1.00 0.00 O ATOM 281 CB TRP A 21 -5.018 3.035 3.915 1.00 0.00 C ATOM 282 CG TRP A 21 -5.959 4.183 4.087 1.00 0.00 C ATOM 283 CD1 TRP A 21 -7.278 4.106 4.371 1.00 0.00 C ATOM 284 CD2 TRP A 21 -5.679 5.590 3.830 1.00 0.00 C ATOM 285 NE1 TRP A 21 -7.834 5.372 4.295 1.00 0.00 N ATOM 286 CE2 TRP A 21 -6.902 6.314 3.913 1.00 0.00 C ATOM 287 CE3 TRP A 21 -4.515 6.323 3.514 1.00 0.00 C ATOM 288 CZ2 TRP A 21 -6.977 7.690 3.653 1.00 0.00 C ATOM 289 CZ3 TRP A 21 -4.573 7.711 3.287 1.00 0.00 C ATOM 290 CH2 TRP A 21 -5.802 8.392 3.336 1.00 0.00 C ATOM 0 H TRP A 21 -5.584 0.987 2.543 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.004 3.729 1.896 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -5.477 2.122 4.296 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.116 3.207 4.502 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -7.813 3.201 4.618 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -8.812 5.582 4.497 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.566 5.812 3.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -7.926 8.204 3.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.666 8.257 3.073 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -5.843 9.452 3.131 1.00 0.00 H new ATOM 301 N GLY A 22 -2.499 1.673 2.057 1.00 0.00 N ATOM 302 CA GLY A 22 -1.135 1.628 1.524 1.00 0.00 C ATOM 303 C GLY A 22 -0.129 0.892 2.392 1.00 0.00 C ATOM 304 O GLY A 22 1.023 1.321 2.480 1.00 0.00 O ATOM 0 H GLY A 22 -2.896 0.763 2.291 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.160 1.154 0.543 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.785 2.650 1.376 1.00 0.00 H new ATOM 308 N TRP A 23 -0.534 -0.196 3.049 1.00 0.00 N ATOM 309 CA TRP A 23 0.332 -0.920 3.977 1.00 0.00 C ATOM 310 C TRP A 23 0.319 -2.426 3.678 1.00 0.00 C ATOM 311 O TRP A 23 -0.623 -2.907 3.063 1.00 0.00 O ATOM 312 CB TRP A 23 -0.166 -0.573 5.375 1.00 0.00 C ATOM 313 CG TRP A 23 -0.143 0.895 5.696 1.00 0.00 C ATOM 314 CD1 TRP A 23 -1.165 1.769 5.539 1.00 0.00 C ATOM 315 CD2 TRP A 23 0.973 1.691 6.191 1.00 0.00 C ATOM 316 NE1 TRP A 23 -0.823 2.965 6.136 1.00 0.00 N ATOM 317 CE2 TRP A 23 0.499 2.995 6.501 1.00 0.00 C ATOM 318 CE3 TRP A 23 2.337 1.439 6.421 1.00 0.00 C ATOM 319 CZ2 TRP A 23 1.319 3.984 7.062 1.00 0.00 C ATOM 320 CZ3 TRP A 23 3.176 2.417 6.989 1.00 0.00 C ATOM 321 CH2 TRP A 23 2.661 3.677 7.345 1.00 0.00 C ATOM 0 H TRP A 23 -1.467 -0.597 2.953 1.00 0.00 H new ATOM 0 HA TRP A 23 1.378 -0.630 3.878 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.186 -0.941 5.486 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.445 -1.102 6.107 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.095 1.564 5.030 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.475 3.735 6.288 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.749 0.476 6.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.925 4.967 7.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.221 2.199 7.152 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.293 4.404 7.833 1.00 0.00 H new ATOM 332 N CYS A 24 1.351 -3.188 4.055 1.00 0.00 N ATOM 333 CA CYS A 24 1.589 -4.496 3.429 1.00 0.00 C ATOM 334 C CYS A 24 1.019 -5.674 4.231 1.00 0.00 C ATOM 335 O CYS A 24 0.939 -5.593 5.457 1.00 0.00 O ATOM 336 CB CYS A 24 3.098 -4.681 3.233 1.00 0.00 C ATOM 337 SG CYS A 24 3.842 -3.536 2.045 1.00 0.00 S ATOM 0 H CYS A 24 2.024 -2.930 4.776 1.00 0.00 H new ATOM 0 HA CYS A 24 1.064 -4.498 2.474 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.595 -4.561 4.196 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.287 -5.702 2.902 1.00 0.00 H new ATOM 342 N GLY A 25 0.696 -6.797 3.577 1.00 0.00 N ATOM 343 CA GLY A 25 0.180 -7.966 4.293 1.00 0.00 C ATOM 344 C GLY A 25 -0.029 -9.230 3.455 1.00 0.00 C ATOM 345 O GLY A 25 0.095 -9.218 2.236 1.00 0.00 O ATOM 0 H GLY A 25 0.782 -6.919 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.868 -8.202 5.105 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.772 -7.696 4.750 1.00 0.00 H new ATOM 349 N SER A 26 -0.357 -10.340 4.122 1.00 0.00 N ATOM 350 CA SER A 26 -0.680 -11.636 3.506 1.00 0.00 C ATOM 351 C SER A 26 -2.124 -12.014 3.837 1.00 0.00 C ATOM 352 O SER A 26 -2.390 -13.120 4.306 1.00 0.00 O ATOM 353 CB SER A 26 0.269 -12.720 4.031 1.00 0.00 C ATOM 354 OG SER A 26 -0.004 -12.975 5.392 1.00 0.00 O ATOM 0 H SER A 26 -0.408 -10.365 5.140 1.00 0.00 H new ATOM 0 HA SER A 26 -0.563 -11.555 2.425 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.150 -13.634 3.449 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.304 -12.399 3.912 1.00 0.00 H new ATOM 0 HG SER A 26 -0.916 -13.322 5.483 1.00 0.00 H new ATOM 360 N THR A 27 -3.019 -11.035 3.753 1.00 0.00 N ATOM 361 CA THR A 27 -4.299 -11.003 4.458 1.00 0.00 C ATOM 362 C THR A 27 -5.304 -10.225 3.598 1.00 0.00 C ATOM 363 O THR A 27 -4.934 -9.757 2.527 1.00 0.00 O ATOM 364 CB THR A 27 -4.074 -10.367 5.839 1.00 0.00 C ATOM 365 OG1 THR A 27 -3.346 -9.175 5.703 1.00 0.00 O ATOM 366 CG2 THR A 27 -3.192 -11.219 6.751 1.00 0.00 C ATOM 0 H THR A 27 -2.869 -10.211 3.171 1.00 0.00 H new ATOM 0 HA THR A 27 -4.707 -12.001 4.618 1.00 0.00 H new ATOM 0 HB THR A 27 -5.072 -10.239 6.258 1.00 0.00 H new ATOM 0 HG1 THR A 27 -3.958 -8.411 5.746 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.070 -10.717 7.711 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.661 -12.191 6.906 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.215 -11.357 6.287 1.00 0.00 H new ATOM 374 N ASP A 28 -6.573 -10.096 3.989 1.00 0.00 N ATOM 375 CA ASP A 28 -7.599 -9.489 3.134 1.00 0.00 C ATOM 376 C ASP A 28 -7.577 -7.967 3.230 1.00 0.00 C ATOM 377 O ASP A 28 -7.204 -7.286 2.268 1.00 0.00 O ATOM 378 CB ASP A 28 -8.976 -10.091 3.470 1.00 0.00 C ATOM 379 CG ASP A 28 -9.339 -10.023 4.958 1.00 0.00 C ATOM 380 OD1 ASP A 28 -8.444 -9.636 5.752 1.00 0.00 O ATOM 381 OD2 ASP A 28 -10.497 -10.359 5.281 1.00 0.00 O ATOM 0 H ASP A 28 -6.918 -10.405 4.898 1.00 0.00 H new ATOM 0 HA ASP A 28 -7.381 -9.722 2.092 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -9.740 -9.567 2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.994 -11.133 3.149 1.00 0.00 H new ATOM 386 N GLU A 29 -7.830 -7.409 4.414 1.00 0.00 N ATOM 387 CA GLU A 29 -7.209 -6.116 4.653 1.00 0.00 C ATOM 388 C GLU A 29 -5.697 -6.339 4.596 1.00 0.00 C ATOM 389 O GLU A 29 -5.197 -7.362 5.051 1.00 0.00 O ATOM 390 CB GLU A 29 -7.663 -5.466 5.963 1.00 0.00 C ATOM 391 CG GLU A 29 -7.025 -4.079 6.147 1.00 0.00 C ATOM 392 CD GLU A 29 -7.253 -3.163 4.936 1.00 0.00 C ATOM 393 OE1 GLU A 29 -6.516 -3.303 3.930 1.00 0.00 O ATOM 394 OE2 GLU A 29 -8.180 -2.329 4.980 1.00 0.00 O ATOM 0 H GLU A 29 -8.409 -7.793 5.161 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.519 -5.403 3.889 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.749 -5.373 5.968 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.394 -6.107 6.802 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.439 -3.607 7.038 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.954 -4.194 6.315 1.00 0.00 H new ATOM 401 N TYR A 30 -4.995 -5.431 3.930 1.00 0.00 N ATOM 402 CA TYR A 30 -3.611 -5.528 3.505 1.00 0.00 C ATOM 403 C TYR A 30 -3.416 -6.407 2.265 1.00 0.00 C ATOM 404 O TYR A 30 -2.283 -6.564 1.822 1.00 0.00 O ATOM 405 CB TYR A 30 -2.683 -5.912 4.646 1.00 0.00 C ATOM 406 CG TYR A 30 -2.844 -5.120 5.924 1.00 0.00 C ATOM 407 CD1 TYR A 30 -2.356 -3.806 5.978 1.00 0.00 C ATOM 408 CD2 TYR A 30 -3.442 -5.696 7.061 1.00 0.00 C ATOM 409 CE1 TYR A 30 -2.461 -3.069 7.165 1.00 0.00 C ATOM 410 CE2 TYR A 30 -3.584 -4.939 8.238 1.00 0.00 C ATOM 411 CZ TYR A 30 -3.083 -3.632 8.290 1.00 0.00 C ATOM 412 OH TYR A 30 -3.210 -2.896 9.424 1.00 0.00 O ATOM 0 H TYR A 30 -5.413 -4.542 3.654 1.00 0.00 H new ATOM 0 HA TYR A 30 -3.325 -4.523 3.195 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.836 -6.967 4.874 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.654 -5.806 4.303 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.900 -3.363 5.105 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -3.791 -6.718 7.030 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -2.063 -2.066 7.214 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.078 -5.364 9.099 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.663 -3.428 10.111 1.00 0.00 H new ATOM 422 N CYS A 31 -4.492 -6.906 1.645 1.00 0.00 N ATOM 423 CA CYS A 31 -4.524 -7.106 0.194 1.00 0.00 C ATOM 424 C CYS A 31 -5.605 -6.255 -0.508 1.00 0.00 C ATOM 425 O CYS A 31 -5.623 -6.168 -1.733 1.00 0.00 O ATOM 426 CB CYS A 31 -4.625 -8.596 -0.133 1.00 0.00 C ATOM 427 SG CYS A 31 -4.152 -9.070 -1.821 1.00 0.00 S ATOM 0 H CYS A 31 -5.350 -7.178 2.126 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.581 -6.742 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.997 -9.146 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.652 -8.918 0.040 1.00 0.00 H new ATOM 432 N SER A 32 -6.469 -5.559 0.248 1.00 0.00 N ATOM 433 CA SER A 32 -7.470 -4.596 -0.234 1.00 0.00 C ATOM 434 C SER A 32 -6.963 -3.491 -1.176 1.00 0.00 C ATOM 435 O SER A 32 -7.785 -2.723 -1.668 1.00 0.00 O ATOM 436 CB SER A 32 -8.121 -3.925 0.987 1.00 0.00 C ATOM 437 OG SER A 32 -9.101 -2.959 0.620 1.00 0.00 O ATOM 0 H SER A 32 -6.489 -5.658 1.263 1.00 0.00 H new ATOM 0 HA SER A 32 -8.163 -5.186 -0.835 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.584 -4.688 1.613 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.349 -3.445 1.588 1.00 0.00 H new ATOM 0 HG SER A 32 -8.922 -2.641 -0.289 1.00 0.00 H new