USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 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 4 GLN : amide:sc= -2.09! K(o=-2.1!,f=-0.68) USER MOD Single : A 5 GLN : amide:sc= -0.823 K(o=-0.82,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= -0.0128 (180deg=-0.121) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.17 K(o=-1.2,f=-0.028) USER MOD Single : A 14 ASN : amide:sc= -0.0598 X(o=-0.06,f=-0.16) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -3.16 K(o=-3.2,f=-1.7) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.997 K(o=-1,f=0) USER MOD Single : A 26 MET CE :methyl 136:sc= -0.418 (180deg=-1.18) USER MOD Single : A 28 SER OG : rot -96:sc= -2.07! USER MOD ----------------------------------------------------------------- ATOM 35 N GLN A 4 -10.648 6.093 -1.615 1.00 0.00 N ATOM 36 CA GLN A 4 -9.589 7.084 -1.471 1.00 0.00 C ATOM 37 C GLN A 4 -8.482 6.569 -0.562 1.00 0.00 C ATOM 38 O GLN A 4 -7.297 6.711 -0.871 1.00 0.00 O ATOM 39 CB GLN A 4 -10.141 8.403 -0.909 1.00 0.00 C ATOM 40 CG GLN A 4 -11.300 8.996 -1.715 1.00 0.00 C ATOM 41 CD GLN A 4 -12.635 8.330 -1.419 1.00 0.00 C ATOM 42 OE1 GLN A 4 -13.483 8.203 -2.298 1.00 0.00 O ATOM 43 NE2 GLN A 4 -12.844 7.921 -0.174 1.00 0.00 N ATOM 0 HA GLN A 4 -9.177 7.267 -2.463 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.474 8.237 0.115 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.333 9.133 -0.867 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -11.377 10.062 -1.499 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.081 8.901 -2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -12.117 8.042 0.531 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -13.731 7.485 0.078 1.00 0.00 H new ATOM 52 N GLN A 5 -8.875 5.958 0.547 1.00 0.00 N ATOM 53 CA GLN A 5 -7.911 5.446 1.517 1.00 0.00 C ATOM 54 C GLN A 5 -7.123 4.282 0.931 1.00 0.00 C ATOM 55 O GLN A 5 -5.926 4.136 1.181 1.00 0.00 O ATOM 56 CB GLN A 5 -8.598 5.010 2.814 1.00 0.00 C ATOM 57 CG GLN A 5 -9.135 6.170 3.653 1.00 0.00 C ATOM 58 CD GLN A 5 -9.874 5.704 4.896 1.00 0.00 C ATOM 59 OE1 GLN A 5 -10.795 6.371 5.367 1.00 0.00 O ATOM 60 NE2 GLN A 5 -9.478 4.564 5.439 1.00 0.00 N ATOM 0 H GLN A 5 -9.851 5.804 0.799 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.223 6.258 1.752 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.422 4.340 2.569 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.890 4.438 3.414 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.306 6.813 3.948 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.806 6.774 3.042 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.711 4.039 5.020 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.940 4.210 6.277 1.00 0.00 H new ATOM 69 N ALA A 6 -7.798 3.463 0.141 1.00 0.00 N ATOM 70 CA ALA A 6 -7.145 2.348 -0.531 1.00 0.00 C ATOM 71 C ALA A 6 -6.083 2.856 -1.493 1.00 0.00 C ATOM 72 O ALA A 6 -4.974 2.324 -1.544 1.00 0.00 O ATOM 73 CB ALA A 6 -8.156 1.482 -1.268 1.00 0.00 C ATOM 0 H ALA A 6 -8.796 3.548 -0.051 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.665 1.733 0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.639 0.658 -1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.880 1.084 -0.558 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.674 2.083 -2.015 1.00 0.00 H new ATOM 79 N LYS A 7 -6.414 3.908 -2.228 1.00 0.00 N ATOM 80 CA LYS A 7 -5.489 4.477 -3.198 1.00 0.00 C ATOM 81 C LYS A 7 -4.308 5.131 -2.478 1.00 0.00 C ATOM 82 O LYS A 7 -3.210 5.242 -3.022 1.00 0.00 O ATOM 83 CB LYS A 7 -6.217 5.497 -4.079 1.00 0.00 C ATOM 84 CG LYS A 7 -5.501 5.818 -5.385 1.00 0.00 C ATOM 85 CD LYS A 7 -5.390 4.576 -6.275 1.00 0.00 C ATOM 86 CE LYS A 7 -4.760 4.897 -7.630 1.00 0.00 C ATOM 87 NZ LYS A 7 -3.397 5.470 -7.490 1.00 0.00 N ATOM 0 H LYS A 7 -7.314 4.384 -2.172 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.105 3.680 -3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.213 5.118 -4.307 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.349 6.420 -3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.041 6.602 -5.916 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.505 6.206 -5.171 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.792 3.819 -5.768 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.382 4.150 -6.428 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.711 3.989 -8.231 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.395 5.601 -8.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.955 5.547 -8.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.460 6.414 -7.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.821 4.851 -6.885 1.00 0.00 H new ATOM 101 N TYR A 8 -4.550 5.563 -1.248 1.00 0.00 N ATOM 102 CA TYR A 8 -3.504 6.123 -0.403 1.00 0.00 C ATOM 103 C TYR A 8 -2.581 5.018 0.110 1.00 0.00 C ATOM 104 O TYR A 8 -1.359 5.168 0.105 1.00 0.00 O ATOM 105 CB TYR A 8 -4.132 6.881 0.771 1.00 0.00 C ATOM 106 CG TYR A 8 -3.136 7.532 1.702 1.00 0.00 C ATOM 107 CD1 TYR A 8 -2.773 6.916 2.893 1.00 0.00 C ATOM 108 CD2 TYR A 8 -2.568 8.760 1.397 1.00 0.00 C ATOM 109 CE1 TYR A 8 -1.872 7.505 3.754 1.00 0.00 C ATOM 110 CE2 TYR A 8 -1.663 9.358 2.255 1.00 0.00 C ATOM 111 CZ TYR A 8 -1.320 8.726 3.433 1.00 0.00 C ATOM 112 OH TYR A 8 -0.416 9.315 4.293 1.00 0.00 O ATOM 0 H TYR A 8 -5.471 5.536 -0.810 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.909 6.818 -0.995 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.797 7.649 0.377 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.749 6.189 1.345 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.204 5.959 3.149 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.836 9.256 0.476 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.600 7.012 4.676 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -1.227 10.314 2.005 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.120 10.172 3.920 1.00 0.00 H new ATOM 122 N CYS A 9 -3.176 3.907 0.539 1.00 0.00 N ATOM 123 CA CYS A 9 -2.412 2.777 1.069 1.00 0.00 C ATOM 124 C CYS A 9 -1.456 2.236 0.012 1.00 0.00 C ATOM 125 O CYS A 9 -0.270 2.040 0.280 1.00 0.00 O ATOM 126 CB CYS A 9 -3.353 1.660 1.556 1.00 0.00 C ATOM 127 SG CYS A 9 -2.516 0.317 2.472 1.00 0.00 S ATOM 0 H CYS A 9 -4.186 3.764 0.530 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.830 3.132 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.118 2.099 2.197 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.866 1.232 0.695 1.00 0.00 H new ATOM 132 N TYR A 10 -1.971 2.032 -1.197 1.00 0.00 N ATOM 133 CA TYR A 10 -1.169 1.494 -2.293 1.00 0.00 C ATOM 134 C TYR A 10 -0.131 2.498 -2.781 1.00 0.00 C ATOM 135 O TYR A 10 0.859 2.122 -3.404 1.00 0.00 O ATOM 136 CB TYR A 10 -2.061 1.065 -3.461 1.00 0.00 C ATOM 137 CG TYR A 10 -2.778 -0.242 -3.230 1.00 0.00 C ATOM 138 CD1 TYR A 10 -2.115 -1.444 -3.411 1.00 0.00 C ATOM 139 CD2 TYR A 10 -4.113 -0.278 -2.844 1.00 0.00 C ATOM 140 CE1 TYR A 10 -2.754 -2.647 -3.215 1.00 0.00 C ATOM 141 CE2 TYR A 10 -4.761 -1.479 -2.643 1.00 0.00 C ATOM 142 CZ TYR A 10 -4.077 -2.662 -2.831 1.00 0.00 C ATOM 143 OH TYR A 10 -4.719 -3.867 -2.633 1.00 0.00 O ATOM 0 H TYR A 10 -2.941 2.231 -1.443 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.643 0.622 -1.904 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.799 1.845 -3.649 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.451 0.980 -4.360 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.078 -1.437 -3.711 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.650 0.648 -2.699 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.221 -3.575 -3.361 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.798 -1.493 -2.340 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.647 -3.703 -2.364 1.00 0.00 H new ATOM 153 N GLU A 11 -0.361 3.772 -2.520 1.00 0.00 N ATOM 154 CA GLU A 11 0.613 4.787 -2.875 1.00 0.00 C ATOM 155 C GLU A 11 1.752 4.792 -1.865 1.00 0.00 C ATOM 156 O GLU A 11 2.910 4.566 -2.211 1.00 0.00 O ATOM 157 CB GLU A 11 -0.025 6.176 -2.923 1.00 0.00 C ATOM 158 CG GLU A 11 0.881 7.226 -3.549 1.00 0.00 C ATOM 159 CD GLU A 11 0.240 8.596 -3.609 1.00 0.00 C ATOM 160 OE1 GLU A 11 -0.689 8.785 -4.421 1.00 0.00 O ATOM 161 OE2 GLU A 11 0.670 9.493 -2.860 1.00 0.00 O ATOM 0 H GLU A 11 -1.204 4.126 -2.068 1.00 0.00 H new ATOM 0 HA GLU A 11 0.998 4.547 -3.866 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.955 6.123 -3.489 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.285 6.485 -1.911 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.807 7.288 -2.977 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.150 6.912 -4.557 1.00 0.00 H new ATOM 168 N GLN A 12 1.401 5.013 -0.606 1.00 0.00 N ATOM 169 CA GLN A 12 2.388 5.222 0.441 1.00 0.00 C ATOM 170 C GLN A 12 3.150 3.949 0.778 1.00 0.00 C ATOM 171 O GLN A 12 4.220 4.016 1.373 1.00 0.00 O ATOM 172 CB GLN A 12 1.725 5.782 1.696 1.00 0.00 C ATOM 173 CG GLN A 12 1.032 7.103 1.452 1.00 0.00 C ATOM 174 CD GLN A 12 1.990 8.246 1.177 1.00 0.00 C ATOM 175 OE1 GLN A 12 1.667 9.169 0.431 1.00 0.00 O ATOM 176 NE2 GLN A 12 3.164 8.206 1.786 1.00 0.00 N ATOM 0 H GLN A 12 0.434 5.052 -0.285 1.00 0.00 H new ATOM 0 HA GLN A 12 3.109 5.945 0.059 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.000 5.060 2.071 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.478 5.910 2.473 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.353 6.997 0.606 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.423 7.351 2.321 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.395 7.423 2.397 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.838 8.958 1.644 1.00 0.00 H new ATOM 185 N CYS A 13 2.611 2.795 0.401 1.00 0.00 N ATOM 186 CA CYS A 13 3.256 1.529 0.731 1.00 0.00 C ATOM 187 C CYS A 13 4.651 1.459 0.105 1.00 0.00 C ATOM 188 O CYS A 13 5.642 1.256 0.806 1.00 0.00 O ATOM 189 CB CYS A 13 2.387 0.336 0.287 1.00 0.00 C ATOM 190 SG CYS A 13 2.182 0.160 -1.515 1.00 0.00 S ATOM 0 H CYS A 13 1.742 2.709 -0.126 1.00 0.00 H new ATOM 0 HA CYS A 13 3.367 1.473 1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.828 -0.581 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.401 0.435 0.742 1.00 0.00 H new ATOM 195 N ASN A 14 4.733 1.660 -1.204 1.00 0.00 N ATOM 196 CA ASN A 14 6.022 1.650 -1.893 1.00 0.00 C ATOM 197 C ASN A 14 6.801 2.935 -1.628 1.00 0.00 C ATOM 198 O ASN A 14 8.031 2.931 -1.637 1.00 0.00 O ATOM 199 CB ASN A 14 5.841 1.441 -3.404 1.00 0.00 C ATOM 200 CG ASN A 14 4.997 2.530 -4.065 1.00 0.00 C ATOM 201 OD1 ASN A 14 3.780 2.393 -4.172 1.00 0.00 O ATOM 202 ND2 ASN A 14 5.621 3.621 -4.511 1.00 0.00 N ATOM 0 H ASN A 14 3.930 1.831 -1.809 1.00 0.00 H new ATOM 0 HA ASN A 14 6.596 0.813 -1.496 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.821 1.411 -3.880 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.373 0.472 -3.577 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.087 4.369 -4.954 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.632 3.708 -4.409 1.00 0.00 H new ATOM 209 N VAL A 15 6.084 4.030 -1.391 1.00 0.00 N ATOM 210 CA VAL A 15 6.720 5.309 -1.097 1.00 0.00 C ATOM 211 C VAL A 15 7.447 5.246 0.243 1.00 0.00 C ATOM 212 O VAL A 15 8.507 5.853 0.415 1.00 0.00 O ATOM 213 CB VAL A 15 5.699 6.476 -1.081 1.00 0.00 C ATOM 214 CG1 VAL A 15 6.353 7.773 -0.619 1.00 0.00 C ATOM 215 CG2 VAL A 15 5.075 6.673 -2.458 1.00 0.00 C ATOM 0 H VAL A 15 5.064 4.057 -1.397 1.00 0.00 H new ATOM 0 HA VAL A 15 7.438 5.501 -1.895 1.00 0.00 H new ATOM 0 HB VAL A 15 4.913 6.212 -0.373 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.613 8.573 -0.618 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.748 7.643 0.389 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.166 8.032 -1.297 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.363 7.497 -2.420 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.857 6.902 -3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.559 5.761 -2.757 1.00 0.00 H new ATOM 225 N ASN A 16 6.883 4.501 1.189 1.00 0.00 N ATOM 226 CA ASN A 16 7.520 4.339 2.493 1.00 0.00 C ATOM 227 C ASN A 16 8.701 3.389 2.370 1.00 0.00 C ATOM 228 O ASN A 16 9.845 3.832 2.367 1.00 0.00 O ATOM 229 CB ASN A 16 6.526 3.798 3.532 1.00 0.00 C ATOM 230 CG ASN A 16 7.124 3.734 4.928 1.00 0.00 C ATOM 231 OD1 ASN A 16 7.725 2.726 5.310 1.00 0.00 O ATOM 232 ND2 ASN A 16 6.971 4.800 5.701 1.00 0.00 N ATOM 0 H ASN A 16 5.998 4.006 1.081 1.00 0.00 H new ATOM 0 HA ASN A 16 7.866 5.316 2.829 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.640 4.433 3.548 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.199 2.802 3.234 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.356 4.805 6.645 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.468 5.616 5.351 1.00 0.00 H new ATOM 239 N LYS A 17 8.400 2.091 2.248 1.00 0.00 N ATOM 240 CA LYS A 17 9.381 1.053 1.918 1.00 0.00 C ATOM 241 C LYS A 17 8.733 -0.326 2.000 1.00 0.00 C ATOM 242 O LYS A 17 8.837 -0.986 3.035 1.00 0.00 O ATOM 243 CB LYS A 17 10.588 1.078 2.864 1.00 0.00 C ATOM 244 CG LYS A 17 11.820 1.759 2.280 1.00 0.00 C ATOM 245 CD LYS A 17 12.937 1.834 3.309 1.00 0.00 C ATOM 246 CE LYS A 17 14.049 2.759 2.842 1.00 0.00 C ATOM 247 NZ LYS A 17 15.077 2.962 3.895 1.00 0.00 N ATOM 0 H LYS A 17 7.456 1.728 2.378 1.00 0.00 H new ATOM 0 HA LYS A 17 9.728 1.256 0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.305 1.589 3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.846 0.054 3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.164 1.209 1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.561 2.763 1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.538 2.190 4.259 1.00 0.00 H new ATOM 0 HD3 LYS A 17 13.340 0.837 3.487 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.519 2.342 1.951 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.625 3.722 2.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 15.818 3.598 3.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.634 3.384 4.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.500 2.046 4.149 1.00 0.00 H new ATOM 261 N VAL A 18 8.072 -0.782 0.939 1.00 0.00 N ATOM 262 CA VAL A 18 7.532 -2.141 0.924 1.00 0.00 C ATOM 263 C VAL A 18 7.515 -2.673 -0.511 1.00 0.00 C ATOM 264 O VAL A 18 7.309 -1.913 -1.462 1.00 0.00 O ATOM 265 CB VAL A 18 6.086 -2.258 1.527 1.00 0.00 C ATOM 266 CG1 VAL A 18 5.847 -1.280 2.674 1.00 0.00 C ATOM 267 CG2 VAL A 18 5.025 -2.109 0.450 1.00 0.00 C ATOM 0 H VAL A 18 7.899 -0.242 0.091 1.00 0.00 H new ATOM 0 HA VAL A 18 8.190 -2.734 1.560 1.00 0.00 H new ATOM 0 HB VAL A 18 6.005 -3.260 1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.832 -1.404 3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.560 -1.477 3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.978 -0.259 2.315 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.036 -2.195 0.900 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.124 -1.133 -0.026 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.153 -2.892 -0.298 1.00 0.00 H new ATOM 277 N PRO A 19 7.776 -3.974 -0.686 1.00 0.00 N ATOM 278 CA PRO A 19 7.595 -4.651 -1.971 1.00 0.00 C ATOM 279 C PRO A 19 6.119 -4.715 -2.362 1.00 0.00 C ATOM 280 O PRO A 19 5.254 -4.686 -1.481 1.00 0.00 O ATOM 281 CB PRO A 19 8.132 -6.068 -1.726 1.00 0.00 C ATOM 282 CG PRO A 19 8.913 -5.992 -0.457 1.00 0.00 C ATOM 283 CD PRO A 19 8.301 -4.878 0.343 1.00 0.00 C ATOM 0 HA PRO A 19 8.105 -4.130 -2.781 1.00 0.00 H new ATOM 0 HB2 PRO A 19 7.316 -6.786 -1.641 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.761 -6.396 -2.553 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.864 -6.935 0.087 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.966 -5.794 -0.659 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.511 -5.241 1.000 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.039 -4.384 0.975 1.00 0.00 H new ATOM 291 N PHE A 20 5.815 -4.805 -3.654 1.00 0.00 N ATOM 292 CA PHE A 20 4.421 -4.799 -4.102 1.00 0.00 C ATOM 293 C PHE A 20 3.608 -5.891 -3.409 1.00 0.00 C ATOM 294 O PHE A 20 2.480 -5.647 -2.969 1.00 0.00 O ATOM 295 CB PHE A 20 4.315 -4.961 -5.622 1.00 0.00 C ATOM 296 CG PHE A 20 2.917 -4.735 -6.130 1.00 0.00 C ATOM 297 CD1 PHE A 20 2.492 -3.462 -6.472 1.00 0.00 C ATOM 298 CD2 PHE A 20 2.026 -5.791 -6.254 1.00 0.00 C ATOM 299 CE1 PHE A 20 1.207 -3.246 -6.934 1.00 0.00 C ATOM 300 CE2 PHE A 20 0.742 -5.581 -6.714 1.00 0.00 C ATOM 301 CZ PHE A 20 0.331 -4.307 -7.053 1.00 0.00 C ATOM 0 H PHE A 20 6.504 -4.882 -4.403 1.00 0.00 H new ATOM 0 HA PHE A 20 4.008 -3.828 -3.828 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.992 -4.258 -6.107 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.642 -5.963 -5.901 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.172 -2.629 -6.377 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.341 -6.789 -5.987 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.889 -2.249 -7.201 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.059 -6.412 -6.809 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.674 -4.141 -7.411 1.00 0.00 H new ATOM 311 N ASP A 21 4.190 -7.080 -3.290 1.00 0.00 N ATOM 312 CA ASP A 21 3.519 -8.202 -2.638 1.00 0.00 C ATOM 313 C ASP A 21 3.122 -7.845 -1.210 1.00 0.00 C ATOM 314 O ASP A 21 1.999 -8.117 -0.789 1.00 0.00 O ATOM 315 CB ASP A 21 4.400 -9.457 -2.657 1.00 0.00 C ATOM 316 CG ASP A 21 5.798 -9.216 -2.120 1.00 0.00 C ATOM 317 OD1 ASP A 21 6.041 -9.497 -0.932 1.00 0.00 O ATOM 318 OD2 ASP A 21 6.665 -8.753 -2.893 1.00 0.00 O ATOM 0 H ASP A 21 5.125 -7.293 -3.636 1.00 0.00 H new ATOM 0 HA ASP A 21 2.610 -8.418 -3.200 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.921 -10.238 -2.066 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.470 -9.828 -3.679 1.00 0.00 H new ATOM 323 N GLN A 22 4.029 -7.210 -0.473 1.00 0.00 N ATOM 324 CA GLN A 22 3.722 -6.753 0.875 1.00 0.00 C ATOM 325 C GLN A 22 2.653 -5.664 0.842 1.00 0.00 C ATOM 326 O GLN A 22 1.798 -5.593 1.727 1.00 0.00 O ATOM 327 CB GLN A 22 4.969 -6.216 1.576 1.00 0.00 C ATOM 328 CG GLN A 22 4.690 -5.719 2.985 1.00 0.00 C ATOM 329 CD GLN A 22 5.896 -5.075 3.637 1.00 0.00 C ATOM 330 OE1 GLN A 22 5.759 -4.149 4.438 1.00 0.00 O ATOM 331 NE2 GLN A 22 7.084 -5.568 3.318 1.00 0.00 N ATOM 0 H GLN A 22 4.977 -7.002 -0.786 1.00 0.00 H new ATOM 0 HA GLN A 22 3.349 -7.611 1.433 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.723 -7.002 1.616 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.389 -5.401 0.986 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.873 -4.998 2.955 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.355 -6.555 3.599 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.155 -6.336 2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.927 -5.180 3.741 1.00 0.00 H new ATOM 340 N CYS A 23 2.706 -4.816 -0.180 1.00 0.00 N ATOM 341 CA CYS A 23 1.707 -3.759 -0.340 1.00 0.00 C ATOM 342 C CYS A 23 0.323 -4.380 -0.459 1.00 0.00 C ATOM 343 O CYS A 23 -0.634 -3.916 0.163 1.00 0.00 O ATOM 344 CB CYS A 23 1.997 -2.871 -1.565 1.00 0.00 C ATOM 345 SG CYS A 23 0.914 -1.413 -1.702 1.00 0.00 S ATOM 0 H CYS A 23 3.423 -4.837 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 23 1.751 -3.120 0.542 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.034 -2.537 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.894 -3.472 -2.468 1.00 0.00 H new ATOM 350 N TYR A 24 0.227 -5.452 -1.236 1.00 0.00 N ATOM 351 CA TYR A 24 -1.019 -6.185 -1.348 1.00 0.00 C ATOM 352 C TYR A 24 -1.392 -6.815 -0.012 1.00 0.00 C ATOM 353 O TYR A 24 -2.556 -6.819 0.360 1.00 0.00 O ATOM 354 CB TYR A 24 -0.938 -7.266 -2.435 1.00 0.00 C ATOM 355 CG TYR A 24 -2.218 -8.058 -2.571 1.00 0.00 C ATOM 356 CD1 TYR A 24 -2.311 -9.353 -2.080 1.00 0.00 C ATOM 357 CD2 TYR A 24 -3.337 -7.503 -3.175 1.00 0.00 C ATOM 358 CE1 TYR A 24 -3.483 -10.073 -2.190 1.00 0.00 C ATOM 359 CE2 TYR A 24 -4.512 -8.216 -3.288 1.00 0.00 C ATOM 360 CZ TYR A 24 -4.581 -9.500 -2.795 1.00 0.00 C ATOM 361 OH TYR A 24 -5.754 -10.213 -2.904 1.00 0.00 O ATOM 0 H TYR A 24 0.994 -5.828 -1.793 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.794 -5.474 -1.634 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.703 -6.797 -3.390 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.118 -7.946 -2.204 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.453 -9.804 -1.604 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.287 -6.496 -3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.540 -11.080 -1.804 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.374 -7.769 -3.761 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.430 -9.664 -3.354 1.00 0.00 H new ATOM 371 N GLN A 25 -0.401 -7.304 0.725 1.00 0.00 N ATOM 372 CA GLN A 25 -0.667 -8.004 1.985 1.00 0.00 C ATOM 373 C GLN A 25 -1.303 -7.055 2.992 1.00 0.00 C ATOM 374 O GLN A 25 -2.248 -7.414 3.693 1.00 0.00 O ATOM 375 CB GLN A 25 0.624 -8.590 2.601 1.00 0.00 C ATOM 376 CG GLN A 25 1.297 -9.711 1.793 1.00 0.00 C ATOM 377 CD GLN A 25 2.522 -10.279 2.492 1.00 0.00 C ATOM 378 OE1 GLN A 25 2.863 -11.450 2.317 1.00 0.00 O ATOM 379 NE2 GLN A 25 3.191 -9.462 3.294 1.00 0.00 N ATOM 0 H GLN A 25 0.586 -7.232 0.479 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.348 -8.824 1.758 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.342 -7.781 2.733 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.390 -8.973 3.594 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.578 -10.512 1.620 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.587 -9.326 0.815 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.880 -8.498 3.415 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.017 -9.797 3.790 1.00 0.00 H new ATOM 388 N MET A 26 -0.790 -5.834 3.038 1.00 0.00 N ATOM 389 CA MET A 26 -1.220 -4.860 4.025 1.00 0.00 C ATOM 390 C MET A 26 -2.498 -4.136 3.595 1.00 0.00 C ATOM 391 O MET A 26 -3.410 -3.954 4.400 1.00 0.00 O ATOM 392 CB MET A 26 -0.090 -3.852 4.265 1.00 0.00 C ATOM 393 CG MET A 26 -0.451 -2.698 5.195 1.00 0.00 C ATOM 394 SD MET A 26 0.866 -1.465 5.309 1.00 0.00 S ATOM 395 CE MET A 26 0.989 -0.908 3.607 1.00 0.00 C ATOM 0 H MET A 26 -0.071 -5.495 2.398 1.00 0.00 H new ATOM 0 HA MET A 26 -1.448 -5.389 4.950 1.00 0.00 H new ATOM 0 HB2 MET A 26 0.768 -4.381 4.681 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.223 -3.442 3.305 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.363 -2.219 4.838 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.665 -3.090 6.189 1.00 0.00 H new ATOM 0 HE1 MET A 26 1.068 0.179 3.585 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.873 -1.345 3.144 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.101 -1.219 3.057 1.00 0.00 H new ATOM 405 N CYS A 27 -2.573 -3.734 2.332 1.00 0.00 N ATOM 406 CA CYS A 27 -3.693 -2.911 1.866 1.00 0.00 C ATOM 407 C CYS A 27 -4.923 -3.737 1.472 1.00 0.00 C ATOM 408 O CYS A 27 -6.017 -3.186 1.348 1.00 0.00 O ATOM 409 CB CYS A 27 -3.267 -2.031 0.682 1.00 0.00 C ATOM 410 SG CYS A 27 -1.841 -0.950 1.033 1.00 0.00 S ATOM 0 H CYS A 27 -1.882 -3.959 1.616 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.978 -2.284 2.711 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.023 -2.673 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.112 -1.413 0.380 1.00 0.00 H new ATOM 415 N SER A 28 -4.761 -5.044 1.273 1.00 0.00 N ATOM 416 CA SER A 28 -5.891 -5.878 0.852 1.00 0.00 C ATOM 417 C SER A 28 -7.048 -5.898 1.873 1.00 0.00 C ATOM 418 O SER A 28 -8.197 -5.725 1.471 1.00 0.00 O ATOM 419 CB SER A 28 -5.442 -7.300 0.483 1.00 0.00 C ATOM 420 OG SER A 28 -4.617 -7.871 1.485 1.00 0.00 O ATOM 0 H SER A 28 -3.879 -5.542 1.393 1.00 0.00 H new ATOM 0 HA SER A 28 -6.289 -5.408 -0.048 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.319 -7.930 0.332 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.901 -7.276 -0.463 1.00 0.00 H new ATOM 0 HG SER A 28 -3.675 -7.738 1.249 1.00 0.00 H new ATOM 426 N PRO A 29 -6.794 -6.093 3.196 1.00 0.00 N ATOM 427 CA PRO A 29 -7.869 -6.090 4.210 1.00 0.00 C ATOM 428 C PRO A 29 -8.685 -4.794 4.227 1.00 0.00 C ATOM 429 O PRO A 29 -9.799 -4.756 4.750 1.00 0.00 O ATOM 430 CB PRO A 29 -7.116 -6.251 5.533 1.00 0.00 C ATOM 431 CG PRO A 29 -5.855 -6.947 5.157 1.00 0.00 C ATOM 432 CD PRO A 29 -5.483 -6.387 3.810 1.00 0.00 C ATOM 0 HA PRO A 29 -8.598 -6.875 4.009 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -6.914 -5.285 5.996 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.693 -6.834 6.251 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.070 -6.763 5.890 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.000 -8.026 5.109 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -4.870 -5.490 3.902 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -4.913 -7.104 3.219 1.00 0.00 H new ATOM 440 N LEU A 30 -8.127 -3.739 3.651 1.00 0.00 N ATOM 441 CA LEU A 30 -8.800 -2.448 3.591 1.00 0.00 C ATOM 442 C LEU A 30 -9.813 -2.458 2.453 1.00 0.00 C ATOM 443 O LEU A 30 -11.014 -2.298 2.669 1.00 0.00 O ATOM 444 CB LEU A 30 -7.766 -1.325 3.377 1.00 0.00 C ATOM 445 CG LEU A 30 -8.203 0.107 3.750 1.00 0.00 C ATOM 446 CD1 LEU A 30 -7.055 1.074 3.505 1.00 0.00 C ATOM 447 CD2 LEU A 30 -9.432 0.554 2.963 1.00 0.00 C ATOM 0 H LEU A 30 -7.205 -3.752 3.216 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.321 -2.265 4.531 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.875 -1.569 3.956 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.475 -1.328 2.327 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.471 0.106 4.807 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.367 2.084 3.770 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.200 0.787 4.117 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.773 1.045 2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.704 1.567 3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.208 0.534 1.896 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.263 -0.120 3.172 1.00 0.00 H new ATOM 459 N GLU A 31 -9.314 -2.666 1.244 1.00 0.00 N ATOM 460 CA GLU A 31 -10.152 -2.604 0.052 1.00 0.00 C ATOM 461 C GLU A 31 -11.001 -3.864 -0.067 1.00 0.00 C ATOM 462 O GLU A 31 -12.230 -3.805 -0.031 1.00 0.00 O ATOM 463 CB GLU A 31 -9.286 -2.425 -1.208 1.00 0.00 C ATOM 464 CG GLU A 31 -10.043 -1.927 -2.450 1.00 0.00 C ATOM 465 CD GLU A 31 -11.116 -2.886 -2.940 1.00 0.00 C ATOM 466 OE1 GLU A 31 -10.778 -4.021 -3.344 1.00 0.00 O ATOM 467 OE2 GLU A 31 -12.307 -2.507 -2.934 1.00 0.00 O ATOM 0 H GLU A 31 -8.334 -2.879 1.060 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.815 -1.744 0.143 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.484 -1.721 -0.983 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.815 -3.379 -1.446 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.504 -0.966 -2.222 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.328 -1.754 -3.255 1.00 0.00 H new