USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 2 THR OG1 : rot -31:sc= 0.385 USER MOD Single : A 5 SER OG : rot 39:sc= 0.104 USER MOD Single : A 12 ASN : amide:sc= 0.00113 X(o=0.0011,f=-0.32) USER MOD Single : A 18 SER OG : rot 125:sc= 0.463 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.131 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.61 K(o=-1.6,f=-2.5) USER MOD Single : A 38 GLN : amide:sc= -0.0101 X(o=-0.01,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -9.431 4.086 0.875 1.00 0.00 N ATOM 16 CA THR A 2 -9.102 4.555 2.216 1.00 0.00 C ATOM 17 C THR A 2 -7.938 3.758 2.798 1.00 0.00 C ATOM 18 O THR A 2 -7.966 3.355 3.961 1.00 0.00 O ATOM 19 CB THR A 2 -10.323 4.444 3.131 1.00 0.00 C ATOM 20 OG1 THR A 2 -11.020 3.235 2.893 1.00 0.00 O ATOM 21 CG2 THR A 2 -11.305 5.582 2.959 1.00 0.00 C ATOM 0 HA THR A 2 -8.804 5.601 2.148 1.00 0.00 H new ATOM 0 HB THR A 2 -9.927 4.478 4.146 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.914 2.976 1.954 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.147 5.442 3.637 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.810 6.527 3.185 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.666 5.599 1.931 1.00 0.00 H new ATOM 29 N CYS A 3 -6.915 3.535 1.979 1.00 0.00 N ATOM 30 CA CYS A 3 -5.740 2.786 2.409 1.00 0.00 C ATOM 31 C CYS A 3 -4.817 3.659 3.253 1.00 0.00 C ATOM 32 O CYS A 3 -4.151 3.172 4.167 1.00 0.00 O ATOM 33 CB CYS A 3 -4.983 2.246 1.195 1.00 0.00 C ATOM 34 SG CYS A 3 -3.483 1.298 1.612 1.00 0.00 S ATOM 0 H CYS A 3 -6.876 3.862 1.014 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.076 1.949 3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.653 1.609 0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.704 3.082 0.553 1.00 0.00 H new ATOM 39 N ALA A 4 -4.782 4.950 2.941 1.00 0.00 N ATOM 40 CA ALA A 4 -3.940 5.890 3.673 1.00 0.00 C ATOM 41 C ALA A 4 -4.303 5.913 5.151 1.00 0.00 C ATOM 42 O ALA A 4 -3.432 5.846 6.019 1.00 0.00 O ATOM 43 CB ALA A 4 -4.061 7.283 3.075 1.00 0.00 C ATOM 0 H ALA A 4 -5.326 5.369 2.187 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.905 5.559 3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.427 7.974 3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.745 7.260 2.032 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.098 7.615 3.133 1.00 0.00 H new ATOM 49 N SER A 5 -5.597 6.005 5.429 1.00 0.00 N ATOM 50 CA SER A 5 -6.087 6.036 6.802 1.00 0.00 C ATOM 51 C SER A 5 -5.915 4.676 7.476 1.00 0.00 C ATOM 52 O SER A 5 -5.869 4.584 8.703 1.00 0.00 O ATOM 53 CB SER A 5 -7.560 6.446 6.829 1.00 0.00 C ATOM 54 OG SER A 5 -8.254 5.925 5.710 1.00 0.00 O ATOM 0 H SER A 5 -6.328 6.060 4.720 1.00 0.00 H new ATOM 0 HA SER A 5 -5.500 6.770 7.353 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.024 6.087 7.748 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.638 7.533 6.836 1.00 0.00 H new ATOM 0 HG SER A 5 -7.935 5.018 5.521 1.00 0.00 H new ATOM 60 N ARG A 6 -5.823 3.624 6.668 1.00 0.00 N ATOM 61 CA ARG A 6 -5.659 2.271 7.190 1.00 0.00 C ATOM 62 C ARG A 6 -4.206 2.003 7.579 1.00 0.00 C ATOM 63 O ARG A 6 -3.925 1.111 8.379 1.00 0.00 O ATOM 64 CB ARG A 6 -6.122 1.245 6.153 1.00 0.00 C ATOM 65 CG ARG A 6 -7.446 0.582 6.502 1.00 0.00 C ATOM 66 CD ARG A 6 -8.342 0.444 5.281 1.00 0.00 C ATOM 67 NE ARG A 6 -8.368 -0.926 4.773 1.00 0.00 N ATOM 68 CZ ARG A 6 -8.771 -1.254 3.548 1.00 0.00 C ATOM 69 NH1 ARG A 6 -9.180 -0.316 2.702 1.00 0.00 N ATOM 70 NH2 ARG A 6 -8.764 -2.524 3.167 1.00 0.00 N ATOM 0 H ARG A 6 -5.859 3.682 5.650 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.274 2.178 8.085 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.215 1.736 5.184 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.357 0.476 6.048 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.259 -0.403 6.930 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.958 1.169 7.265 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.355 0.755 5.538 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.992 1.115 4.497 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.059 -1.674 5.394 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.186 0.663 2.990 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.488 -0.574 1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.450 -3.248 3.813 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.073 -2.777 2.228 1.00 0.00 H new ATOM 84 N CYS A 7 -3.287 2.780 7.011 1.00 0.00 N ATOM 85 CA CYS A 7 -1.865 2.624 7.302 1.00 0.00 C ATOM 86 C CYS A 7 -1.609 2.653 8.809 1.00 0.00 C ATOM 87 O CYS A 7 -2.442 3.138 9.575 1.00 0.00 O ATOM 88 CB CYS A 7 -1.064 3.732 6.613 1.00 0.00 C ATOM 89 SG CYS A 7 -0.842 3.485 4.821 1.00 0.00 S ATOM 0 H CYS A 7 -3.502 3.524 6.347 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.542 1.656 6.919 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.566 4.685 6.778 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.083 3.803 7.083 1.00 0.00 H new ATOM 94 N PRO A 8 -0.454 2.129 9.259 1.00 0.00 N ATOM 95 CA PRO A 8 0.564 1.542 8.390 1.00 0.00 C ATOM 96 C PRO A 8 0.364 0.045 8.168 1.00 0.00 C ATOM 97 O PRO A 8 1.292 -0.657 7.765 1.00 0.00 O ATOM 98 CB PRO A 8 1.838 1.795 9.185 1.00 0.00 C ATOM 99 CG PRO A 8 1.415 1.674 10.613 1.00 0.00 C ATOM 100 CD PRO A 8 -0.044 2.074 10.674 1.00 0.00 C ATOM 0 HA PRO A 8 0.555 1.968 7.387 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.612 1.069 8.937 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.248 2.783 8.974 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.551 0.654 10.971 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.019 2.319 11.251 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.634 1.348 11.233 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.174 3.038 11.166 1.00 0.00 H new ATOM 108 N ARG A 9 -0.845 -0.443 8.433 1.00 0.00 N ATOM 109 CA ARG A 9 -1.146 -1.860 8.260 1.00 0.00 C ATOM 110 C ARG A 9 -2.520 -2.060 7.621 1.00 0.00 C ATOM 111 O ARG A 9 -3.437 -2.585 8.252 1.00 0.00 O ATOM 112 CB ARG A 9 -1.087 -2.582 9.608 1.00 0.00 C ATOM 113 CG ARG A 9 0.304 -3.076 9.974 1.00 0.00 C ATOM 114 CD ARG A 9 0.446 -4.575 9.753 1.00 0.00 C ATOM 115 NE ARG A 9 0.787 -5.280 10.986 1.00 0.00 N ATOM 116 CZ ARG A 9 -0.106 -5.653 11.901 1.00 0.00 C ATOM 117 NH1 ARG A 9 -1.396 -5.397 11.726 1.00 0.00 N ATOM 118 NH2 ARG A 9 0.294 -6.286 12.997 1.00 0.00 N ATOM 0 H ARG A 9 -1.628 0.119 8.767 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.395 -2.283 7.593 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.441 -1.907 10.388 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.771 -3.431 9.586 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.047 -2.548 9.376 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.510 -2.841 11.018 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.487 -4.973 9.354 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.217 -4.760 9.005 1.00 0.00 H new ATOM 0 HE ARG A 9 1.768 -5.500 11.157 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.710 -4.911 10.886 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.074 -5.686 12.432 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.284 -6.486 13.138 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.389 -6.572 13.699 1.00 0.00 H new ATOM 132 N PRO A 10 -2.680 -1.642 6.353 1.00 0.00 N ATOM 133 CA PRO A 10 -3.946 -1.775 5.628 1.00 0.00 C ATOM 134 C PRO A 10 -4.246 -3.223 5.249 1.00 0.00 C ATOM 135 O PRO A 10 -5.380 -3.685 5.374 1.00 0.00 O ATOM 136 CB PRO A 10 -3.742 -0.924 4.362 1.00 0.00 C ATOM 137 CG PRO A 10 -2.466 -0.176 4.576 1.00 0.00 C ATOM 138 CD PRO A 10 -1.651 -1.003 5.525 1.00 0.00 C ATOM 0 HA PRO A 10 -4.791 -1.453 6.236 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.683 -1.553 3.474 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.577 -0.239 4.213 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.937 -0.030 3.634 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.660 0.814 4.989 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.038 -1.737 5.001 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.974 -0.390 6.120 1.00 0.00 H new ATOM 146 N CYS A 11 -3.223 -3.933 4.781 1.00 0.00 N ATOM 147 CA CYS A 11 -3.380 -5.327 4.380 1.00 0.00 C ATOM 148 C CYS A 11 -2.437 -6.234 5.165 1.00 0.00 C ATOM 149 O CYS A 11 -1.574 -5.759 5.903 1.00 0.00 O ATOM 150 CB CYS A 11 -3.119 -5.478 2.880 1.00 0.00 C ATOM 151 SG CYS A 11 -4.125 -4.373 1.837 1.00 0.00 S ATOM 0 H CYS A 11 -2.278 -3.566 4.670 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.405 -5.627 4.598 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.064 -5.285 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.313 -6.511 2.590 1.00 0.00 H new ATOM 156 N ASN A 12 -2.608 -7.542 4.997 1.00 0.00 N ATOM 157 CA ASN A 12 -1.773 -8.518 5.687 1.00 0.00 C ATOM 158 C ASN A 12 -0.310 -8.364 5.284 1.00 0.00 C ATOM 159 O ASN A 12 0.059 -7.409 4.600 1.00 0.00 O ATOM 160 CB ASN A 12 -2.254 -9.938 5.380 1.00 0.00 C ATOM 161 CG ASN A 12 -2.378 -10.790 6.628 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.505 -11.605 6.927 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.467 -10.604 7.365 1.00 0.00 N ATOM 0 H ASN A 12 -3.318 -7.950 4.389 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.855 -8.338 6.759 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.221 -9.891 4.879 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.559 -10.412 4.687 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.605 -11.148 8.217 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.165 -9.917 7.079 1.00 0.00 H new ATOM 170 N ALA A 13 0.520 -9.310 5.712 1.00 0.00 N ATOM 171 CA ALA A 13 1.942 -9.279 5.395 1.00 0.00 C ATOM 172 C ALA A 13 2.200 -9.798 3.985 1.00 0.00 C ATOM 173 O ALA A 13 1.580 -10.767 3.546 1.00 0.00 O ATOM 174 CB ALA A 13 2.727 -10.093 6.412 1.00 0.00 C ATOM 0 H ALA A 13 0.232 -10.107 6.279 1.00 0.00 H new ATOM 0 HA ALA A 13 2.278 -8.243 5.440 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.788 -10.061 6.163 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.575 -9.676 7.407 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.381 -11.127 6.396 1.00 0.00 H new ATOM 180 N GLY A 14 3.118 -9.147 3.279 1.00 0.00 N ATOM 181 CA GLY A 14 3.441 -9.556 1.925 1.00 0.00 C ATOM 182 C GLY A 14 2.904 -8.592 0.886 1.00 0.00 C ATOM 183 O GLY A 14 3.466 -8.465 -0.202 1.00 0.00 O ATOM 0 H GLY A 14 3.644 -8.343 3.621 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.523 -9.633 1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.031 -10.549 1.741 1.00 0.00 H new ATOM 187 N LEU A 15 1.813 -7.912 1.221 1.00 0.00 N ATOM 188 CA LEU A 15 1.199 -6.953 0.310 1.00 0.00 C ATOM 189 C LEU A 15 1.696 -5.539 0.592 1.00 0.00 C ATOM 190 O LEU A 15 2.391 -5.300 1.580 1.00 0.00 O ATOM 191 CB LEU A 15 -0.326 -7.004 0.434 1.00 0.00 C ATOM 192 CG LEU A 15 -0.964 -8.338 0.039 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.109 -9.241 1.254 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.317 -8.107 -0.623 1.00 0.00 C ATOM 0 H LEU A 15 1.335 -8.007 2.117 1.00 0.00 H new ATOM 0 HA LEU A 15 1.484 -7.223 -0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.599 -6.779 1.465 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.752 -6.217 -0.188 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.311 -8.833 -0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.564 -10.185 0.954 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.126 -9.433 1.684 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.741 -8.753 1.996 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.756 -9.066 -0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.979 -7.590 0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.185 -7.499 -1.518 1.00 0.00 H new ATOM 206 N CYS A 16 1.336 -4.606 -0.283 1.00 0.00 N ATOM 207 CA CYS A 16 1.746 -3.214 -0.129 1.00 0.00 C ATOM 208 C CYS A 16 0.670 -2.270 -0.656 1.00 0.00 C ATOM 209 O CYS A 16 -0.180 -2.665 -1.453 1.00 0.00 O ATOM 210 CB CYS A 16 3.065 -2.963 -0.862 1.00 0.00 C ATOM 211 SG CYS A 16 4.374 -4.169 -0.469 1.00 0.00 S ATOM 0 H CYS A 16 0.761 -4.788 -1.106 1.00 0.00 H new ATOM 0 HA CYS A 16 1.888 -3.019 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.881 -2.980 -1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.421 -1.963 -0.615 1.00 0.00 H new ATOM 216 N CYS A 17 0.714 -1.020 -0.205 1.00 0.00 N ATOM 217 CA CYS A 17 -0.257 -0.021 -0.633 1.00 0.00 C ATOM 218 C CYS A 17 0.315 0.850 -1.747 1.00 0.00 C ATOM 219 O CYS A 17 1.399 1.415 -1.610 1.00 0.00 O ATOM 220 CB CYS A 17 -0.677 0.853 0.550 1.00 0.00 C ATOM 221 SG CYS A 17 -2.131 1.900 0.222 1.00 0.00 S ATOM 0 H CYS A 17 1.411 -0.676 0.456 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.133 -0.543 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.890 0.211 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.161 1.491 0.832 1.00 0.00 H new ATOM 226 N SER A 18 -0.421 0.952 -2.849 1.00 0.00 N ATOM 227 CA SER A 18 0.013 1.752 -3.988 1.00 0.00 C ATOM 228 C SER A 18 -0.463 3.195 -3.854 1.00 0.00 C ATOM 229 O SER A 18 -1.592 3.448 -3.430 1.00 0.00 O ATOM 230 CB SER A 18 -0.510 1.149 -5.293 1.00 0.00 C ATOM 231 OG SER A 18 0.258 1.585 -6.401 1.00 0.00 O ATOM 0 H SER A 18 -1.321 0.490 -2.977 1.00 0.00 H new ATOM 0 HA SER A 18 1.103 1.748 -4.006 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.481 0.061 -5.232 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.553 1.432 -5.436 1.00 0.00 H new ATOM 0 HG SER A 18 0.592 0.807 -6.894 1.00 0.00 H new ATOM 237 N ILE A 19 0.411 4.133 -4.215 1.00 0.00 N ATOM 238 CA ILE A 19 0.101 5.558 -4.136 1.00 0.00 C ATOM 239 C ILE A 19 -1.279 5.871 -4.708 1.00 0.00 C ATOM 240 O ILE A 19 -1.992 6.734 -4.197 1.00 0.00 O ATOM 241 CB ILE A 19 1.152 6.403 -4.883 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.367 5.860 -6.297 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.463 6.420 -4.112 1.00 0.00 C ATOM 244 CD1 ILE A 19 2.163 6.789 -7.187 1.00 0.00 C ATOM 0 H ILE A 19 1.346 3.929 -4.568 1.00 0.00 H new ATOM 0 HA ILE A 19 0.113 5.816 -3.077 1.00 0.00 H new ATOM 0 HB ILE A 19 0.784 7.426 -4.960 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.881 4.901 -6.235 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.397 5.672 -6.757 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.195 7.021 -4.652 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.299 6.850 -3.124 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.836 5.401 -4.007 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.276 6.339 -8.173 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.640 7.741 -7.280 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.147 6.957 -6.750 1.00 0.00 H new ATOM 256 N TYR A 20 -1.648 5.165 -5.770 1.00 0.00 N ATOM 257 CA TYR A 20 -2.943 5.367 -6.411 1.00 0.00 C ATOM 258 C TYR A 20 -4.086 5.150 -5.421 1.00 0.00 C ATOM 259 O TYR A 20 -5.208 5.605 -5.646 1.00 0.00 O ATOM 260 CB TYR A 20 -3.098 4.423 -7.606 1.00 0.00 C ATOM 261 CG TYR A 20 -3.614 5.105 -8.854 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.876 6.103 -9.478 1.00 0.00 C ATOM 263 CD2 TYR A 20 -4.838 4.750 -9.407 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.344 6.728 -10.618 1.00 0.00 C ATOM 265 CE2 TYR A 20 -5.312 5.371 -10.547 1.00 0.00 C ATOM 266 CZ TYR A 20 -4.561 6.358 -11.149 1.00 0.00 C ATOM 267 OH TYR A 20 -5.030 6.978 -12.284 1.00 0.00 O ATOM 0 H TYR A 20 -1.069 4.447 -6.206 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.987 6.398 -6.763 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.133 3.966 -7.825 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.779 3.616 -7.335 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.921 6.395 -9.066 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.428 3.976 -8.939 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.759 7.503 -11.091 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.266 5.084 -10.964 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.901 6.600 -12.527 1.00 0.00 H new ATOM 277 N GLY A 21 -3.797 4.450 -4.328 1.00 0.00 N ATOM 278 CA GLY A 21 -4.812 4.184 -3.328 1.00 0.00 C ATOM 279 C GLY A 21 -5.393 2.793 -3.462 1.00 0.00 C ATOM 280 O GLY A 21 -6.611 2.616 -3.431 1.00 0.00 O ATOM 0 H GLY A 21 -2.877 4.063 -4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.381 4.302 -2.334 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.611 4.920 -3.418 1.00 0.00 H new ATOM 284 N TYR A 22 -4.520 1.803 -3.619 1.00 0.00 N ATOM 285 CA TYR A 22 -4.960 0.420 -3.766 1.00 0.00 C ATOM 286 C TYR A 22 -3.882 -0.556 -3.305 1.00 0.00 C ATOM 287 O TYR A 22 -2.691 -0.328 -3.515 1.00 0.00 O ATOM 288 CB TYR A 22 -5.330 0.136 -5.223 1.00 0.00 C ATOM 289 CG TYR A 22 -6.801 0.320 -5.520 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.752 -0.523 -4.960 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.239 1.336 -6.360 1.00 0.00 C ATOM 292 CE1 TYR A 22 -9.098 -0.359 -5.228 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.582 1.507 -6.633 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.508 0.657 -6.065 1.00 0.00 C ATOM 295 OH TYR A 22 -10.847 0.824 -6.335 1.00 0.00 O ATOM 0 H TYR A 22 -3.509 1.931 -3.648 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.838 0.279 -3.136 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.752 0.795 -5.871 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.043 -0.886 -5.470 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.435 -1.320 -4.304 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.517 2.003 -6.807 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.825 -1.023 -4.784 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.906 2.302 -7.288 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.966 1.585 -6.941 1.00 0.00 H new ATOM 305 N CYS A 23 -4.312 -1.647 -2.678 1.00 0.00 N ATOM 306 CA CYS A 23 -3.389 -2.665 -2.188 1.00 0.00 C ATOM 307 C CYS A 23 -2.974 -3.607 -3.314 1.00 0.00 C ATOM 308 O CYS A 23 -3.535 -3.566 -4.409 1.00 0.00 O ATOM 309 CB CYS A 23 -4.035 -3.462 -1.054 1.00 0.00 C ATOM 310 SG CYS A 23 -2.892 -3.904 0.294 1.00 0.00 S ATOM 0 H CYS A 23 -5.295 -1.849 -2.497 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.498 -2.163 -1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.859 -2.881 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.464 -4.376 -1.466 1.00 0.00 H new ATOM 315 N GLY A 24 -1.990 -4.457 -3.038 1.00 0.00 N ATOM 316 CA GLY A 24 -1.521 -5.398 -4.039 1.00 0.00 C ATOM 317 C GLY A 24 -0.131 -5.922 -3.739 1.00 0.00 C ATOM 318 O GLY A 24 0.265 -6.023 -2.578 1.00 0.00 O ATOM 0 H GLY A 24 -1.509 -4.511 -2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.216 -6.236 -4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.520 -4.914 -5.016 1.00 0.00 H new ATOM 322 N SER A 25 0.612 -6.258 -4.790 1.00 0.00 N ATOM 323 CA SER A 25 1.966 -6.777 -4.634 1.00 0.00 C ATOM 324 C SER A 25 2.846 -6.371 -5.812 1.00 0.00 C ATOM 325 O SER A 25 2.455 -5.548 -6.639 1.00 0.00 O ATOM 326 CB SER A 25 1.937 -8.301 -4.506 1.00 0.00 C ATOM 327 OG SER A 25 3.233 -8.816 -4.252 1.00 0.00 O ATOM 0 H SER A 25 0.299 -6.180 -5.758 1.00 0.00 H new ATOM 0 HA SER A 25 2.389 -6.349 -3.725 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.263 -8.589 -3.699 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.541 -8.739 -5.423 1.00 0.00 H new ATOM 0 HG SER A 25 3.188 -9.792 -4.173 1.00 0.00 H new ATOM 333 N GLY A 26 4.037 -6.956 -5.879 1.00 0.00 N ATOM 334 CA GLY A 26 4.956 -6.646 -6.957 1.00 0.00 C ATOM 335 C GLY A 26 5.380 -5.190 -6.958 1.00 0.00 C ATOM 336 O GLY A 26 5.318 -4.517 -5.930 1.00 0.00 O ATOM 0 H GLY A 26 4.382 -7.640 -5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.840 -7.278 -6.870 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.486 -6.885 -7.911 1.00 0.00 H new ATOM 340 N ALA A 27 5.813 -4.704 -8.117 1.00 0.00 N ATOM 341 CA ALA A 27 6.251 -3.319 -8.250 1.00 0.00 C ATOM 342 C ALA A 27 5.066 -2.385 -8.475 1.00 0.00 C ATOM 343 O ALA A 27 5.123 -1.203 -8.137 1.00 0.00 O ATOM 344 CB ALA A 27 7.249 -3.190 -9.391 1.00 0.00 C ATOM 0 H ALA A 27 5.870 -5.249 -8.978 1.00 0.00 H new ATOM 0 HA ALA A 27 6.737 -3.028 -7.319 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.568 -2.152 -9.480 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.115 -3.820 -9.189 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.780 -3.506 -10.323 1.00 0.00 H new ATOM 350 N ALA A 28 3.994 -2.922 -9.049 1.00 0.00 N ATOM 351 CA ALA A 28 2.799 -2.133 -9.319 1.00 0.00 C ATOM 352 C ALA A 28 2.235 -1.532 -8.037 1.00 0.00 C ATOM 353 O ALA A 28 1.743 -0.403 -8.032 1.00 0.00 O ATOM 354 CB ALA A 28 1.748 -2.989 -10.009 1.00 0.00 C ATOM 0 H ALA A 28 3.929 -3.899 -9.335 1.00 0.00 H new ATOM 0 HA ALA A 28 3.077 -1.313 -9.981 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.860 -2.388 -10.205 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.147 -3.365 -10.951 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.483 -3.828 -9.366 1.00 0.00 H new ATOM 360 N TYR A 29 2.308 -2.294 -6.953 1.00 0.00 N ATOM 361 CA TYR A 29 1.801 -1.838 -5.662 1.00 0.00 C ATOM 362 C TYR A 29 2.923 -1.718 -4.632 1.00 0.00 C ATOM 363 O TYR A 29 2.766 -1.052 -3.609 1.00 0.00 O ATOM 364 CB TYR A 29 0.721 -2.794 -5.153 1.00 0.00 C ATOM 365 CG TYR A 29 -0.402 -3.012 -6.140 1.00 0.00 C ATOM 366 CD1 TYR A 29 -0.239 -3.855 -7.232 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.626 -2.373 -5.982 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.262 -4.055 -8.139 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.654 -2.569 -6.884 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.468 -3.410 -7.960 1.00 0.00 C ATOM 371 OH TYR A 29 -3.489 -3.606 -8.861 1.00 0.00 O ATOM 0 H TYR A 29 2.713 -3.230 -6.941 1.00 0.00 H new ATOM 0 HA TYR A 29 1.368 -0.848 -5.804 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.179 -3.755 -4.917 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.307 -2.401 -4.224 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.703 -4.363 -7.374 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.776 -1.713 -5.141 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.118 -4.713 -8.983 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.599 -2.065 -6.747 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.270 -3.080 -8.590 1.00 0.00 H new ATOM 381 N CYS A 30 4.054 -2.364 -4.904 1.00 0.00 N ATOM 382 CA CYS A 30 5.194 -2.321 -3.995 1.00 0.00 C ATOM 383 C CYS A 30 6.473 -1.956 -4.741 1.00 0.00 C ATOM 384 O CYS A 30 7.562 -2.406 -4.382 1.00 0.00 O ATOM 385 CB CYS A 30 5.365 -3.669 -3.293 1.00 0.00 C ATOM 386 SG CYS A 30 5.957 -3.542 -1.574 1.00 0.00 S ATOM 0 H CYS A 30 4.205 -2.922 -5.745 1.00 0.00 H new ATOM 0 HA CYS A 30 5.001 -1.552 -3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.410 -4.194 -3.299 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.067 -4.277 -3.864 1.00 0.00 H new ATOM 391 N GLY A 31 6.335 -1.138 -5.780 1.00 0.00 N ATOM 392 CA GLY A 31 7.489 -0.728 -6.558 1.00 0.00 C ATOM 393 C GLY A 31 8.097 0.567 -6.056 1.00 0.00 C ATOM 394 O GLY A 31 7.585 1.177 -5.117 1.00 0.00 O ATOM 0 H GLY A 31 5.445 -0.752 -6.096 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.242 -1.515 -6.527 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.196 -0.608 -7.601 1.00 0.00 H new ATOM 398 N ALA A 32 9.191 0.987 -6.683 1.00 0.00 N ATOM 399 CA ALA A 32 9.869 2.218 -6.293 1.00 0.00 C ATOM 400 C ALA A 32 9.080 3.444 -6.736 1.00 0.00 C ATOM 401 O ALA A 32 8.645 3.534 -7.884 1.00 0.00 O ATOM 402 CB ALA A 32 11.274 2.252 -6.875 1.00 0.00 C ATOM 0 H ALA A 32 9.627 0.494 -7.462 1.00 0.00 H new ATOM 0 HA ALA A 32 9.937 2.238 -5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.769 3.176 -6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.842 1.399 -6.504 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.219 2.205 -7.963 1.00 0.00 H new ATOM 408 N GLY A 33 8.899 4.387 -5.817 1.00 0.00 N ATOM 409 CA GLY A 33 8.161 5.595 -6.130 1.00 0.00 C ATOM 410 C GLY A 33 6.741 5.307 -6.578 1.00 0.00 C ATOM 411 O GLY A 33 6.133 6.106 -7.289 1.00 0.00 O ATOM 0 H GLY A 33 9.251 4.335 -4.861 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.138 6.241 -5.252 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.682 6.143 -6.915 1.00 0.00 H new ATOM 415 N ASN A 34 6.213 4.160 -6.161 1.00 0.00 N ATOM 416 CA ASN A 34 4.857 3.767 -6.525 1.00 0.00 C ATOM 417 C ASN A 34 4.166 3.043 -5.373 1.00 0.00 C ATOM 418 O ASN A 34 3.230 2.272 -5.586 1.00 0.00 O ATOM 419 CB ASN A 34 4.880 2.870 -7.764 1.00 0.00 C ATOM 420 CG ASN A 34 3.503 2.687 -8.372 1.00 0.00 C ATOM 421 OD1 ASN A 34 2.673 3.595 -8.342 1.00 0.00 O ATOM 422 ND2 ASN A 34 3.255 1.507 -8.928 1.00 0.00 N ATOM 0 H ASN A 34 6.703 3.488 -5.571 1.00 0.00 H new ATOM 0 HA ASN A 34 4.293 4.673 -6.748 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.548 3.302 -8.509 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.288 1.895 -7.496 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.346 1.325 -9.353 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.973 0.783 -8.930 1.00 0.00 H new ATOM 429 N CYS A 35 4.632 3.292 -4.152 1.00 0.00 N ATOM 430 CA CYS A 35 4.054 2.659 -2.972 1.00 0.00 C ATOM 431 C CYS A 35 3.763 3.690 -1.885 1.00 0.00 C ATOM 432 O CYS A 35 4.647 4.445 -1.479 1.00 0.00 O ATOM 433 CB CYS A 35 4.997 1.581 -2.434 1.00 0.00 C ATOM 434 SG CYS A 35 6.566 2.226 -1.767 1.00 0.00 S ATOM 0 H CYS A 35 5.406 3.926 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 35 3.112 2.195 -3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.484 1.023 -1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.218 0.875 -3.235 1.00 0.00 H new ATOM 439 N ARG A 36 2.519 3.714 -1.418 1.00 0.00 N ATOM 440 CA ARG A 36 2.109 4.651 -0.377 1.00 0.00 C ATOM 441 C ARG A 36 2.539 4.158 1.002 1.00 0.00 C ATOM 442 O ARG A 36 3.041 4.930 1.819 1.00 0.00 O ATOM 443 CB ARG A 36 0.592 4.848 -0.407 1.00 0.00 C ATOM 444 CG ARG A 36 0.138 6.169 0.191 1.00 0.00 C ATOM 445 CD ARG A 36 0.577 7.350 -0.660 1.00 0.00 C ATOM 446 NE ARG A 36 -0.534 8.251 -0.960 1.00 0.00 N ATOM 447 CZ ARG A 36 -0.381 9.519 -1.334 1.00 0.00 C ATOM 448 NH1 ARG A 36 0.833 10.041 -1.459 1.00 0.00 N ATOM 449 NH2 ARG A 36 -1.446 10.267 -1.587 1.00 0.00 N ATOM 0 H ARG A 36 1.777 3.095 -1.744 1.00 0.00 H new ATOM 0 HA ARG A 36 2.598 5.605 -0.572 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.247 4.788 -1.439 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.117 4.031 0.136 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.948 6.172 0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.546 6.273 1.196 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.360 7.901 -0.139 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.010 6.985 -1.592 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.483 7.886 -0.878 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.656 9.470 -1.268 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.943 11.014 -1.746 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.381 9.870 -1.495 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.330 11.239 -1.874 1.00 0.00 H new ATOM 463 N CYS A 37 2.338 2.869 1.256 1.00 0.00 N ATOM 464 CA CYS A 37 2.705 2.275 2.537 1.00 0.00 C ATOM 465 C CYS A 37 3.393 0.929 2.337 1.00 0.00 C ATOM 466 O CYS A 37 3.377 0.369 1.241 1.00 0.00 O ATOM 467 CB CYS A 37 1.466 2.101 3.419 1.00 0.00 C ATOM 468 SG CYS A 37 1.173 3.479 4.575 1.00 0.00 S ATOM 0 H CYS A 37 1.923 2.216 0.592 1.00 0.00 H new ATOM 0 HA CYS A 37 3.403 2.950 3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.591 1.986 2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.567 1.178 3.990 1.00 0.00 H new ATOM 473 N GLN A 38 3.996 0.415 3.404 1.00 0.00 N ATOM 474 CA GLN A 38 4.692 -0.865 3.350 1.00 0.00 C ATOM 475 C GLN A 38 5.850 -0.810 2.360 1.00 0.00 C ATOM 476 O GLN A 38 6.033 -1.717 1.548 1.00 0.00 O ATOM 477 CB GLN A 38 3.721 -1.984 2.965 1.00 0.00 C ATOM 478 CG GLN A 38 2.901 -2.506 4.133 1.00 0.00 C ATOM 479 CD GLN A 38 3.246 -3.938 4.497 1.00 0.00 C ATOM 480 OE1 GLN A 38 4.416 -4.319 4.522 1.00 0.00 O ATOM 481 NE2 GLN A 38 2.225 -4.738 4.782 1.00 0.00 N ATOM 0 H GLN A 38 4.016 0.867 4.318 1.00 0.00 H new ATOM 0 HA GLN A 38 5.096 -1.075 4.341 1.00 0.00 H new ATOM 0 HB2 GLN A 38 3.045 -1.617 2.192 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.285 -2.809 2.530 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.063 -1.866 5.000 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.842 -2.444 3.884 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.271 -4.379 4.749 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.395 -5.712 5.034 1.00 0.00 H new ATOM 490 N CYS A 39 6.630 0.262 2.437 1.00 0.00 N ATOM 491 CA CYS A 39 7.774 0.442 1.552 1.00 0.00 C ATOM 492 C CYS A 39 9.080 0.161 2.288 1.00 0.00 C ATOM 493 O CYS A 39 10.049 -0.311 1.695 1.00 0.00 O ATOM 494 CB CYS A 39 7.790 1.864 0.987 1.00 0.00 C ATOM 495 SG CYS A 39 6.216 2.381 0.227 1.00 0.00 S ATOM 0 H CYS A 39 6.490 1.021 3.104 1.00 0.00 H new ATOM 0 HA CYS A 39 7.681 -0.267 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.040 2.559 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.582 1.939 0.242 1.00 0.00 H new