USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 226 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 6 LYS NZ :NH3+ -175:sc= 1.05 (180deg=0.472) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.215 K(o=-0.22,f=-0.86!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.221 F(o=-1.4,f=-0.22) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.821 USER MOD Single : A 32 ASN : amide:sc= 0.908 K(o=0.91,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.163 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 10.616 -1.497 7.824 1.00 0.00 N ATOM 37 CA PHE A 4 10.712 -2.620 6.851 1.00 0.00 C ATOM 38 C PHE A 4 9.314 -3.125 6.480 1.00 0.00 C ATOM 39 O PHE A 4 8.573 -3.597 7.322 1.00 0.00 O ATOM 40 CB PHE A 4 11.493 -3.715 7.581 1.00 0.00 C ATOM 41 CG PHE A 4 12.606 -4.224 6.697 1.00 0.00 C ATOM 42 CD1 PHE A 4 12.317 -4.729 5.424 1.00 0.00 C ATOM 43 CD2 PHE A 4 13.930 -4.198 7.155 1.00 0.00 C ATOM 44 CE1 PHE A 4 13.350 -5.200 4.607 1.00 0.00 C ATOM 45 CE2 PHE A 4 14.963 -4.669 6.338 1.00 0.00 C ATOM 46 CZ PHE A 4 14.674 -5.173 5.066 1.00 0.00 C ATOM 0 HA PHE A 4 11.199 -2.316 5.924 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.905 -3.323 8.511 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.825 -4.534 7.849 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.296 -4.755 5.072 1.00 0.00 H new ATOM 0 HD2 PHE A 4 14.153 -3.814 8.139 1.00 0.00 H new ATOM 0 HE1 PHE A 4 13.127 -5.584 3.623 1.00 0.00 H new ATOM 0 HE2 PHE A 4 15.984 -4.643 6.690 1.00 0.00 H new ATOM 0 HZ PHE A 4 15.471 -5.541 4.437 1.00 0.00 H new ATOM 56 N CYS A 5 8.953 -3.031 5.229 1.00 0.00 N ATOM 57 CA CYS A 5 7.609 -3.513 4.785 1.00 0.00 C ATOM 58 C CYS A 5 7.631 -3.792 3.277 1.00 0.00 C ATOM 59 O CYS A 5 8.614 -3.524 2.607 1.00 0.00 O ATOM 60 CB CYS A 5 6.629 -2.372 5.121 1.00 0.00 C ATOM 61 SG CYS A 5 7.254 -0.795 4.472 1.00 0.00 S ATOM 0 H CYS A 5 9.534 -2.638 4.488 1.00 0.00 H new ATOM 0 HA CYS A 5 7.317 -4.440 5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.650 -2.587 4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.497 -2.302 6.201 1.00 0.00 H new ATOM 66 N LYS A 6 6.564 -4.320 2.729 1.00 0.00 N ATOM 67 CA LYS A 6 6.543 -4.598 1.261 1.00 0.00 C ATOM 68 C LYS A 6 6.416 -3.278 0.494 1.00 0.00 C ATOM 69 O LYS A 6 5.453 -2.549 0.654 1.00 0.00 O ATOM 70 CB LYS A 6 5.321 -5.496 1.021 1.00 0.00 C ATOM 71 CG LYS A 6 5.783 -6.939 0.782 1.00 0.00 C ATOM 72 CD LYS A 6 6.114 -7.609 2.120 1.00 0.00 C ATOM 73 CE LYS A 6 4.936 -8.490 2.558 1.00 0.00 C ATOM 74 NZ LYS A 6 5.020 -8.549 4.042 1.00 0.00 N ATOM 0 H LYS A 6 5.712 -4.569 3.232 1.00 0.00 H new ATOM 0 HA LYS A 6 7.455 -5.086 0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.652 -5.455 1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.756 -5.137 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.002 -7.500 0.268 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.660 -6.947 0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.017 -8.212 2.023 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.317 -6.852 2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.986 -8.065 2.234 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.006 -9.486 2.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.297 -9.203 4.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.963 -8.885 4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.858 -7.601 4.437 1.00 0.00 H new ATOM 88 N ALA A 7 7.394 -2.964 -0.311 1.00 0.00 N ATOM 89 CA ALA A 7 7.377 -1.692 -1.086 1.00 0.00 C ATOM 90 C ALA A 7 6.179 -1.634 -2.040 1.00 0.00 C ATOM 91 O ALA A 7 5.360 -2.536 -2.100 1.00 0.00 O ATOM 92 CB ALA A 7 8.688 -1.682 -1.874 1.00 0.00 C ATOM 0 H ALA A 7 8.218 -3.545 -0.466 1.00 0.00 H new ATOM 0 HA ALA A 7 7.284 -0.828 -0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.747 -0.772 -2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.529 -1.717 -1.181 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.724 -2.550 -2.532 1.00 0.00 H new ATOM 98 N ASP A 8 6.087 -0.571 -2.781 1.00 0.00 N ATOM 99 CA ASP A 8 4.954 -0.398 -3.745 1.00 0.00 C ATOM 100 C ASP A 8 5.074 -1.395 -4.894 1.00 0.00 C ATOM 101 O ASP A 8 6.125 -1.968 -5.132 1.00 0.00 O ATOM 102 CB ASP A 8 5.069 1.043 -4.256 1.00 0.00 C ATOM 103 CG ASP A 8 4.749 2.023 -3.133 1.00 0.00 C ATOM 104 OD1 ASP A 8 5.667 2.394 -2.422 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.590 2.373 -2.993 1.00 0.00 O ATOM 0 H ASP A 8 6.754 0.200 -2.765 1.00 0.00 H new ATOM 0 HA ASP A 8 3.987 -0.580 -3.275 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.076 1.225 -4.632 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.384 1.197 -5.090 1.00 0.00 H new ATOM 110 N GLU A 9 3.985 -1.626 -5.582 1.00 0.00 N ATOM 111 CA GLU A 9 3.940 -2.599 -6.714 1.00 0.00 C ATOM 112 C GLU A 9 4.017 -4.042 -6.195 1.00 0.00 C ATOM 113 O GLU A 9 3.382 -4.924 -6.726 1.00 0.00 O ATOM 114 CB GLU A 9 5.131 -2.260 -7.617 1.00 0.00 C ATOM 115 CG GLU A 9 4.707 -2.434 -9.075 1.00 0.00 C ATOM 116 CD GLU A 9 4.510 -1.067 -9.727 1.00 0.00 C ATOM 117 OE1 GLU A 9 3.490 -0.453 -9.476 1.00 0.00 O ATOM 118 OE2 GLU A 9 5.376 -0.661 -10.482 1.00 0.00 O ATOM 0 H GLU A 9 3.095 -1.163 -5.398 1.00 0.00 H new ATOM 0 HA GLU A 9 3.004 -2.526 -7.267 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.460 -1.236 -7.439 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.975 -2.911 -7.389 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.464 -2.999 -9.618 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.782 -3.008 -9.128 1.00 0.00 H new ATOM 125 N LYS A 10 4.764 -4.287 -5.150 1.00 0.00 N ATOM 126 CA LYS A 10 4.875 -5.672 -4.595 1.00 0.00 C ATOM 127 C LYS A 10 3.481 -6.255 -4.343 1.00 0.00 C ATOM 128 O LYS A 10 2.801 -5.854 -3.419 1.00 0.00 O ATOM 129 CB LYS A 10 5.648 -5.514 -3.278 1.00 0.00 C ATOM 130 CG LYS A 10 7.067 -5.006 -3.568 1.00 0.00 C ATOM 131 CD LYS A 10 8.026 -6.188 -3.762 1.00 0.00 C ATOM 132 CE LYS A 10 8.658 -6.121 -5.162 1.00 0.00 C ATOM 133 NZ LYS A 10 10.079 -6.526 -4.965 1.00 0.00 N ATOM 0 H LYS A 10 5.307 -3.582 -4.652 1.00 0.00 H new ATOM 0 HA LYS A 10 5.380 -6.353 -5.280 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.128 -4.816 -2.622 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.693 -6.469 -2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.062 -4.382 -4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.412 -4.380 -2.745 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.805 -6.165 -3.000 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.488 -7.128 -3.640 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.150 -6.790 -5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.588 -5.116 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.576 -6.504 -5.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.539 -5.867 -4.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.114 -7.489 -4.574 1.00 0.00 H new ATOM 162 N CYS A 12 0.761 -8.735 -3.048 1.00 0.00 N ATOM 163 CA CYS A 12 0.698 -9.624 -1.856 1.00 0.00 C ATOM 164 C CYS A 12 -0.768 -9.920 -1.503 1.00 0.00 C ATOM 165 O CYS A 12 -1.657 -9.690 -2.302 1.00 0.00 O ATOM 166 CB CYS A 12 1.417 -8.830 -0.752 1.00 0.00 C ATOM 167 SG CYS A 12 0.242 -7.769 0.130 1.00 0.00 S ATOM 0 HA CYS A 12 1.167 -10.596 -2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.893 -9.517 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.209 -8.222 -1.189 1.00 0.00 H new ATOM 172 N GLU A 13 -1.025 -10.443 -0.329 1.00 0.00 N ATOM 173 CA GLU A 13 -2.433 -10.773 0.050 1.00 0.00 C ATOM 174 C GLU A 13 -3.189 -9.538 0.563 1.00 0.00 C ATOM 175 O GLU A 13 -4.199 -9.157 0.009 1.00 0.00 O ATOM 176 CB GLU A 13 -2.322 -11.830 1.161 1.00 0.00 C ATOM 177 CG GLU A 13 -1.410 -12.980 0.712 1.00 0.00 C ATOM 178 CD GLU A 13 -1.842 -14.279 1.396 1.00 0.00 C ATOM 179 OE1 GLU A 13 -2.236 -14.226 2.550 1.00 0.00 O ATOM 180 OE2 GLU A 13 -1.773 -15.308 0.752 1.00 0.00 O ATOM 0 H GLU A 13 -0.323 -10.655 0.380 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.993 -11.135 -0.812 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.924 -11.374 2.068 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.312 -12.216 1.406 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.459 -13.094 -0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.373 -12.754 0.962 1.00 0.00 H new ATOM 187 N TYR A 14 -2.724 -8.930 1.627 1.00 0.00 N ATOM 188 CA TYR A 14 -3.447 -7.740 2.186 1.00 0.00 C ATOM 189 C TYR A 14 -2.495 -6.560 2.405 1.00 0.00 C ATOM 190 O TYR A 14 -1.305 -6.651 2.179 1.00 0.00 O ATOM 191 CB TYR A 14 -4.003 -8.207 3.545 1.00 0.00 C ATOM 192 CG TYR A 14 -4.818 -9.461 3.362 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.193 -10.709 3.412 1.00 0.00 C ATOM 194 CD2 TYR A 14 -6.188 -9.367 3.136 1.00 0.00 C ATOM 195 CE1 TYR A 14 -4.940 -11.876 3.231 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.947 -10.533 2.956 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.318 -11.793 3.003 1.00 0.00 C ATOM 198 OH TYR A 14 -7.055 -12.950 2.840 1.00 0.00 O ATOM 0 H TYR A 14 -1.880 -9.202 2.132 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.225 -7.399 1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.183 -8.394 4.238 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.620 -7.423 3.984 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.130 -10.772 3.591 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.666 -8.399 3.099 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.455 -12.840 3.267 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.011 -10.465 2.782 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.996 -12.720 2.691 1.00 0.00 H new ATOM 208 N HIS A 15 -3.016 -5.458 2.876 1.00 0.00 N ATOM 209 CA HIS A 15 -2.137 -4.270 3.149 1.00 0.00 C ATOM 210 C HIS A 15 -1.516 -4.412 4.542 1.00 0.00 C ATOM 211 O HIS A 15 -0.545 -3.746 4.859 1.00 0.00 O ATOM 212 CB HIS A 15 -3.002 -2.986 3.098 1.00 0.00 C ATOM 213 CG HIS A 15 -4.443 -3.280 2.786 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.347 -3.619 3.777 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.152 -3.300 1.610 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.534 -3.832 3.188 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.473 -3.651 1.866 1.00 0.00 N ATOM 0 H HIS A 15 -4.005 -5.324 3.084 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.345 -4.212 2.403 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.938 -2.469 4.056 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.600 -2.310 2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.745 -3.077 0.635 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.431 -4.116 3.719 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.231 -3.749 1.191 1.00 0.00 H new ATOM 225 N ALA A 16 -2.077 -5.265 5.371 1.00 0.00 N ATOM 226 CA ALA A 16 -1.533 -5.458 6.755 1.00 0.00 C ATOM 227 C ALA A 16 0.005 -5.549 6.766 1.00 0.00 C ATOM 228 O ALA A 16 0.650 -5.037 7.662 1.00 0.00 O ATOM 229 CB ALA A 16 -2.148 -6.779 7.242 1.00 0.00 C ATOM 0 H ALA A 16 -2.891 -5.837 5.147 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.785 -4.613 7.396 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.798 -6.993 8.252 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.235 -6.695 7.245 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.848 -7.588 6.575 1.00 0.00 H new ATOM 235 N ASP A 17 0.601 -6.204 5.802 1.00 0.00 N ATOM 236 CA ASP A 17 2.092 -6.328 5.802 1.00 0.00 C ATOM 237 C ASP A 17 2.724 -5.623 4.583 1.00 0.00 C ATOM 238 O ASP A 17 3.715 -6.086 4.035 1.00 0.00 O ATOM 239 CB ASP A 17 2.360 -7.850 5.772 1.00 0.00 C ATOM 240 CG ASP A 17 1.979 -8.459 4.411 1.00 0.00 C ATOM 241 OD1 ASP A 17 1.123 -7.912 3.738 1.00 0.00 O ATOM 242 OD2 ASP A 17 2.559 -9.476 4.066 1.00 0.00 O ATOM 0 H ASP A 17 0.125 -6.655 5.021 1.00 0.00 H new ATOM 0 HA ASP A 17 2.538 -5.849 6.674 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.414 -8.040 5.975 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.790 -8.337 6.563 1.00 0.00 H new ATOM 247 N CYS A 18 2.182 -4.508 4.163 1.00 0.00 N ATOM 248 CA CYS A 18 2.766 -3.775 2.991 1.00 0.00 C ATOM 249 C CYS A 18 3.118 -2.334 3.392 1.00 0.00 C ATOM 250 O CYS A 18 2.560 -1.793 4.326 1.00 0.00 O ATOM 251 CB CYS A 18 1.655 -3.785 1.928 1.00 0.00 C ATOM 252 SG CYS A 18 2.154 -2.789 0.492 1.00 0.00 S ATOM 0 H CYS A 18 1.360 -4.071 4.579 1.00 0.00 H new ATOM 0 HA CYS A 18 3.684 -4.236 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.449 -4.809 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.732 -3.389 2.352 1.00 0.00 H new ATOM 257 N CYS A 19 4.035 -1.704 2.696 1.00 0.00 N ATOM 258 CA CYS A 19 4.409 -0.290 3.044 1.00 0.00 C ATOM 259 C CYS A 19 3.226 0.652 2.815 1.00 0.00 C ATOM 260 O CYS A 19 3.083 1.650 3.490 1.00 0.00 O ATOM 261 CB CYS A 19 5.564 0.087 2.106 1.00 0.00 C ATOM 262 SG CYS A 19 7.018 -0.937 2.470 1.00 0.00 S ATOM 0 H CYS A 19 4.540 -2.103 1.905 1.00 0.00 H new ATOM 0 HA CYS A 19 4.694 -0.207 4.093 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.261 -0.053 1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.812 1.142 2.227 1.00 0.00 H new ATOM 267 N ASN A 20 2.375 0.345 1.869 1.00 0.00 N ATOM 268 CA ASN A 20 1.202 1.229 1.600 1.00 0.00 C ATOM 269 C ASN A 20 -0.085 0.394 1.622 1.00 0.00 C ATOM 270 O ASN A 20 -0.528 -0.023 2.675 1.00 0.00 O ATOM 271 CB ASN A 20 1.453 1.845 0.214 1.00 0.00 C ATOM 272 CG ASN A 20 2.838 2.483 0.173 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.875 1.728 -0.031 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 2.978 3.673 0.334 1.00 0.00 N flip ATOM 0 H ASN A 20 2.442 -0.479 1.272 1.00 0.00 H new ATOM 0 HA ASN A 20 1.085 2.010 2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.374 1.076 -0.555 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.691 2.594 -0.004 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.163 4.265 0.494 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.911 4.085 0.310 1.00 0.00 H new ATOM 281 N CYS A 21 -0.683 0.137 0.487 1.00 0.00 N ATOM 282 CA CYS A 21 -1.935 -0.676 0.477 1.00 0.00 C ATOM 283 C CYS A 21 -1.862 -1.774 -0.589 1.00 0.00 C ATOM 284 O CYS A 21 -1.760 -1.497 -1.768 1.00 0.00 O ATOM 285 CB CYS A 21 -3.051 0.312 0.149 1.00 0.00 C ATOM 286 SG CYS A 21 -3.283 1.448 1.542 1.00 0.00 S ATOM 0 H CYS A 21 -0.361 0.453 -0.428 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.099 -1.178 1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.802 0.872 -0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.978 -0.225 -0.055 1.00 0.00 H new ATOM 291 N CYS A 22 -1.933 -3.016 -0.189 1.00 0.00 N ATOM 292 CA CYS A 22 -1.890 -4.125 -1.186 1.00 0.00 C ATOM 293 C CYS A 22 -3.271 -4.251 -1.818 1.00 0.00 C ATOM 294 O CYS A 22 -4.230 -4.593 -1.153 1.00 0.00 O ATOM 295 CB CYS A 22 -1.551 -5.391 -0.387 1.00 0.00 C ATOM 296 SG CYS A 22 -0.170 -6.274 -1.165 1.00 0.00 S ATOM 0 H CYS A 22 -2.019 -3.310 0.784 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.160 -3.957 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.290 -5.124 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.424 -6.041 -0.335 1.00 0.00 H new ATOM 301 N LEU A 23 -3.394 -3.952 -3.082 1.00 0.00 N ATOM 302 CA LEU A 23 -4.733 -4.035 -3.731 1.00 0.00 C ATOM 303 C LEU A 23 -4.809 -5.244 -4.669 1.00 0.00 C ATOM 304 O LEU A 23 -3.990 -6.140 -4.590 1.00 0.00 O ATOM 305 CB LEU A 23 -4.876 -2.718 -4.496 1.00 0.00 C ATOM 306 CG LEU A 23 -6.247 -2.101 -4.203 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.226 -1.446 -2.822 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.563 -1.039 -5.256 1.00 0.00 C ATOM 0 H LEU A 23 -2.631 -3.656 -3.690 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.538 -4.171 -3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.085 -2.028 -4.203 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.766 -2.893 -5.566 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.008 -2.881 -4.228 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.201 -1.007 -2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.997 -2.197 -2.066 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.465 -0.666 -2.801 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.539 -0.599 -5.048 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.801 -0.260 -5.228 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.575 -1.499 -6.244 1.00 0.00 H new ATOM 320 N SER A 24 -5.799 -5.257 -5.542 1.00 0.00 N ATOM 321 CA SER A 24 -6.012 -6.384 -6.523 1.00 0.00 C ATOM 322 C SER A 24 -4.800 -7.320 -6.617 1.00 0.00 C ATOM 323 O SER A 24 -4.887 -8.490 -6.292 1.00 0.00 O ATOM 324 CB SER A 24 -6.263 -5.695 -7.870 1.00 0.00 C ATOM 325 OG SER A 24 -5.580 -4.445 -7.914 1.00 0.00 O ATOM 0 H SER A 24 -6.489 -4.510 -5.617 1.00 0.00 H new ATOM 0 HA SER A 24 -6.842 -7.018 -6.210 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.921 -6.334 -8.684 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.332 -5.540 -8.014 1.00 0.00 H new ATOM 0 HG SER A 24 -5.744 -4.013 -8.778 1.00 0.00 H new ATOM 331 N GLY A 25 -3.680 -6.814 -7.046 1.00 0.00 N ATOM 332 CA GLY A 25 -2.468 -7.667 -7.147 1.00 0.00 C ATOM 333 C GLY A 25 -1.226 -6.779 -7.172 1.00 0.00 C ATOM 334 O GLY A 25 -0.410 -6.885 -8.064 1.00 0.00 O ATOM 0 H GLY A 25 -3.552 -5.843 -7.332 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.421 -8.354 -6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.512 -8.276 -8.050 1.00 0.00 H new ATOM 338 N ILE A 26 -1.075 -5.898 -6.208 1.00 0.00 N ATOM 339 CA ILE A 26 0.125 -4.998 -6.193 1.00 0.00 C ATOM 340 C ILE A 26 0.089 -4.077 -4.963 1.00 0.00 C ATOM 341 O ILE A 26 -0.962 -3.631 -4.545 1.00 0.00 O ATOM 342 CB ILE A 26 0.025 -4.186 -7.508 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.185 -4.553 -8.432 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.076 -2.681 -7.235 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.803 -4.239 -9.879 1.00 0.00 C ATOM 0 H ILE A 26 -1.727 -5.764 -5.435 1.00 0.00 H new ATOM 0 HA ILE A 26 1.062 -5.551 -6.131 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.928 -4.429 -7.978 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.078 -3.995 -8.151 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.425 -5.611 -8.329 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.004 -2.138 -8.177 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.756 -2.400 -6.589 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.017 -2.432 -6.744 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.630 -4.501 -10.539 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.079 -4.817 -10.156 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.585 -3.175 -9.975 1.00 0.00 H new ATOM 357 N CYS A 27 1.232 -3.780 -4.392 1.00 0.00 N ATOM 358 CA CYS A 27 1.255 -2.862 -3.209 1.00 0.00 C ATOM 359 C CYS A 27 1.152 -1.420 -3.711 1.00 0.00 C ATOM 360 O CYS A 27 2.100 -0.880 -4.232 1.00 0.00 O ATOM 361 CB CYS A 27 2.592 -3.106 -2.496 1.00 0.00 C ATOM 362 SG CYS A 27 2.308 -4.124 -1.019 1.00 0.00 S ATOM 0 H CYS A 27 2.142 -4.130 -4.690 1.00 0.00 H new ATOM 0 HA CYS A 27 0.427 -3.041 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.289 -3.606 -3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.046 -2.156 -2.215 1.00 0.00 H new ATOM 367 N ALA A 28 0.008 -0.802 -3.603 1.00 0.00 N ATOM 368 CA ALA A 28 -0.131 0.596 -4.127 1.00 0.00 C ATOM 369 C ALA A 28 -0.556 1.578 -3.029 1.00 0.00 C ATOM 370 O ALA A 28 -0.827 1.182 -1.910 1.00 0.00 O ATOM 371 CB ALA A 28 -1.215 0.492 -5.204 1.00 0.00 C ATOM 0 H ALA A 28 -0.832 -1.196 -3.179 1.00 0.00 H new ATOM 0 HA ALA A 28 0.815 0.977 -4.511 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.385 1.474 -5.645 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.892 -0.203 -5.979 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.140 0.131 -4.755 1.00 0.00 H new ATOM 392 N SER A 30 -3.023 4.838 -1.481 1.00 0.00 N ATOM 393 CA SER A 30 -4.481 4.872 -1.159 1.00 0.00 C ATOM 394 C SER A 30 -4.862 6.263 -0.644 1.00 0.00 C ATOM 395 O SER A 30 -4.503 6.641 0.452 1.00 0.00 O ATOM 396 CB SER A 30 -4.679 3.824 -0.056 1.00 0.00 C ATOM 397 OG SER A 30 -5.785 2.983 -0.387 1.00 0.00 O ATOM 0 HA SER A 30 -5.102 4.662 -2.030 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.775 3.225 0.057 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.857 4.317 0.900 1.00 0.00 H new ATOM 0 HG SER A 30 -5.909 2.313 0.318 1.00 0.00 H new ATOM 403 N THR A 31 -5.574 7.030 -1.425 1.00 0.00 N ATOM 404 CA THR A 31 -5.966 8.395 -0.972 1.00 0.00 C ATOM 405 C THR A 31 -7.367 8.349 -0.342 1.00 0.00 C ATOM 406 O THR A 31 -7.513 8.330 0.866 1.00 0.00 O ATOM 407 CB THR A 31 -5.950 9.258 -2.246 1.00 0.00 C ATOM 408 OG1 THR A 31 -6.717 8.619 -3.263 1.00 0.00 O ATOM 409 CG2 THR A 31 -4.509 9.436 -2.733 1.00 0.00 C ATOM 0 H THR A 31 -5.901 6.771 -2.356 1.00 0.00 H new ATOM 0 HA THR A 31 -5.295 8.799 -0.214 1.00 0.00 H new ATOM 0 HB THR A 31 -6.379 10.235 -2.023 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.708 9.169 -4.074 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.503 10.048 -3.635 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.921 9.927 -1.958 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.076 8.460 -2.953 1.00 0.00 H new ATOM 417 N ASN A 32 -8.394 8.320 -1.150 1.00 0.00 N ATOM 418 CA ASN A 32 -9.782 8.266 -0.599 1.00 0.00 C ATOM 419 C ASN A 32 -10.784 7.760 -1.645 1.00 0.00 C ATOM 420 O ASN A 32 -11.721 7.065 -1.306 1.00 0.00 O ATOM 421 CB ASN A 32 -10.120 9.707 -0.187 1.00 0.00 C ATOM 422 CG ASN A 32 -10.586 9.728 1.273 1.00 0.00 C ATOM 423 OD1 ASN A 32 -11.655 10.223 1.576 1.00 0.00 O ATOM 424 ND2 ASN A 32 -9.818 9.232 2.201 1.00 0.00 N ATOM 0 H ASN A 32 -8.333 8.331 -2.168 1.00 0.00 H new ATOM 0 HA ASN A 32 -9.842 7.574 0.241 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -9.245 10.346 -0.309 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -10.900 10.108 -0.834 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.114 9.260 3.177 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -8.921 8.816 1.952 1.00 0.00 H new ATOM 431 N TRP A 33 -10.608 8.123 -2.898 1.00 0.00 N ATOM 432 CA TRP A 33 -11.564 7.684 -3.971 1.00 0.00 C ATOM 433 C TRP A 33 -12.009 6.217 -3.792 1.00 0.00 C ATOM 434 O TRP A 33 -13.188 5.912 -3.885 1.00 0.00 O ATOM 435 CB TRP A 33 -10.838 7.913 -5.318 1.00 0.00 C ATOM 436 CG TRP A 33 -9.600 7.060 -5.474 1.00 0.00 C ATOM 437 CD1 TRP A 33 -8.589 6.951 -4.573 1.00 0.00 C ATOM 438 CD2 TRP A 33 -9.217 6.229 -6.614 1.00 0.00 C ATOM 439 NE1 TRP A 33 -7.629 6.097 -5.078 1.00 0.00 N ATOM 440 CE2 TRP A 33 -7.969 5.620 -6.332 1.00 0.00 C ATOM 441 CE3 TRP A 33 -9.836 5.940 -7.840 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -7.352 4.770 -7.240 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -9.218 5.078 -8.757 1.00 0.00 C ATOM 444 CH2 TRP A 33 -7.979 4.490 -8.456 1.00 0.00 C ATOM 0 H TRP A 33 -9.839 8.708 -3.225 1.00 0.00 H new ATOM 0 HA TRP A 33 -12.488 8.261 -3.925 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -11.526 7.699 -6.136 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -10.561 8.964 -5.401 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.544 7.451 -3.617 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -6.771 5.847 -4.586 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -10.792 6.383 -8.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -6.394 4.329 -7.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -9.698 4.865 -9.701 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.511 3.822 -9.164 1.00 0.00 H new ATOM 455 N ILE A 34 -11.102 5.314 -3.533 1.00 0.00 N ATOM 456 CA ILE A 34 -11.495 3.881 -3.345 1.00 0.00 C ATOM 457 C ILE A 34 -10.763 3.297 -2.134 1.00 0.00 C ATOM 458 O ILE A 34 -10.156 2.241 -2.199 1.00 0.00 O ATOM 459 CB ILE A 34 -11.057 3.151 -4.616 1.00 0.00 C ATOM 460 CG1 ILE A 34 -9.536 3.240 -4.765 1.00 0.00 C ATOM 461 CG2 ILE A 34 -11.727 3.771 -5.842 1.00 0.00 C ATOM 462 CD1 ILE A 34 -9.072 2.300 -5.882 1.00 0.00 C ATOM 0 H ILE A 34 -10.104 5.504 -3.443 1.00 0.00 H new ATOM 0 HA ILE A 34 -12.566 3.779 -3.173 1.00 0.00 H new ATOM 0 HB ILE A 34 -11.356 2.106 -4.540 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.242 4.265 -4.993 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -9.052 2.971 -3.826 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -11.406 3.241 -6.739 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.810 3.694 -5.743 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.444 4.821 -5.920 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -7.989 2.365 -5.986 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.352 1.276 -5.635 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.545 2.589 -6.821 1.00 0.00 H new ATOM 474 N LEU A 35 -10.801 3.982 -1.037 1.00 0.00 N ATOM 475 CA LEU A 35 -10.094 3.481 0.178 1.00 0.00 C ATOM 476 C LEU A 35 -11.095 2.841 1.162 1.00 0.00 C ATOM 477 O LEU A 35 -11.700 3.529 1.958 1.00 0.00 O ATOM 478 CB LEU A 35 -9.434 4.726 0.787 1.00 0.00 C ATOM 479 CG LEU A 35 -8.359 4.313 1.799 1.00 0.00 C ATOM 480 CD1 LEU A 35 -7.204 5.310 1.747 1.00 0.00 C ATOM 481 CD2 LEU A 35 -8.955 4.303 3.208 1.00 0.00 C ATOM 0 H LEU A 35 -11.290 4.870 -0.921 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.362 2.708 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.988 5.333 -0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -10.187 5.343 1.277 1.00 0.00 H new ATOM 0 HG LEU A 35 -7.995 3.316 1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -6.439 5.018 2.466 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.776 5.319 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.572 6.306 1.993 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.189 4.009 3.925 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -9.320 5.300 3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.781 3.593 3.249 1.00 0.00 H new ATOM 493 N PRO A 36 -11.234 1.537 1.080 1.00 0.00 N ATOM 494 CA PRO A 36 -12.172 0.821 1.987 1.00 0.00 C ATOM 495 C PRO A 36 -11.602 0.751 3.417 1.00 0.00 C ATOM 496 O PRO A 36 -12.278 1.075 4.381 1.00 0.00 O ATOM 497 CB PRO A 36 -12.279 -0.569 1.366 1.00 0.00 C ATOM 498 CG PRO A 36 -11.018 -0.752 0.583 1.00 0.00 C ATOM 499 CD PRO A 36 -10.561 0.618 0.149 1.00 0.00 C ATOM 0 HA PRO A 36 -13.139 1.315 2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.379 -1.336 2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.156 -0.646 0.723 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.255 -1.238 1.191 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.192 -1.392 -0.282 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.477 0.714 0.210 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.842 0.822 -0.884 1.00 0.00 H new ATOM 507 N GLY A 37 -10.372 0.327 3.555 1.00 0.00 N ATOM 508 CA GLY A 37 -9.747 0.226 4.909 1.00 0.00 C ATOM 509 C GLY A 37 -8.227 0.223 4.766 1.00 0.00 C ATOM 510 O GLY A 37 -7.601 -0.815 4.731 1.00 0.00 O ATOM 0 H GLY A 37 -9.769 0.044 2.782 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.063 1.063 5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.078 -0.685 5.408 1.00 0.00 H new ATOM 514 N CYS A 38 -7.631 1.383 4.681 1.00 0.00 N ATOM 515 CA CYS A 38 -6.146 1.460 4.541 1.00 0.00 C ATOM 516 C CYS A 38 -5.659 2.885 4.832 1.00 0.00 C ATOM 517 O CYS A 38 -5.472 3.688 3.935 1.00 0.00 O ATOM 518 CB CYS A 38 -5.860 1.070 3.084 1.00 0.00 C ATOM 519 SG CYS A 38 -4.207 0.339 2.956 1.00 0.00 S ATOM 0 H CYS A 38 -8.110 2.283 4.703 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.630 0.804 5.242 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.609 0.360 2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.930 1.949 2.443 1.00 0.00 H new ATOM 524 N SER A 39 -5.464 3.210 6.083 1.00 0.00 N ATOM 525 CA SER A 39 -5.001 4.582 6.441 1.00 0.00 C ATOM 526 C SER A 39 -3.707 4.499 7.260 1.00 0.00 C ATOM 527 O SER A 39 -3.690 3.984 8.363 1.00 0.00 O ATOM 528 CB SER A 39 -6.143 5.180 7.279 1.00 0.00 C ATOM 529 OG SER A 39 -7.404 4.861 6.686 1.00 0.00 O ATOM 0 H SER A 39 -5.606 2.582 6.874 1.00 0.00 H new ATOM 0 HA SER A 39 -4.782 5.193 5.565 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.101 4.790 8.296 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.027 6.262 7.347 1.00 0.00 H new ATOM 0 HG SER A 39 -8.126 5.244 7.227 1.00 0.00 H new ATOM 535 N THR A 40 -2.624 5.000 6.729 1.00 0.00 N ATOM 536 CA THR A 40 -1.327 4.958 7.475 1.00 0.00 C ATOM 537 C THR A 40 -1.359 5.901 8.693 1.00 0.00 C ATOM 538 O THR A 40 -0.609 5.726 9.635 1.00 0.00 O ATOM 539 CB THR A 40 -0.258 5.415 6.468 1.00 0.00 C ATOM 540 OG1 THR A 40 -0.882 6.003 5.320 1.00 0.00 O ATOM 541 CG2 THR A 40 0.587 4.206 6.047 1.00 0.00 C ATOM 0 H THR A 40 -2.579 5.438 5.809 1.00 0.00 H new ATOM 0 HA THR A 40 -1.122 3.960 7.861 1.00 0.00 H new ATOM 0 HB THR A 40 0.384 6.162 6.934 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.193 6.292 4.686 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.347 4.524 5.333 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.071 3.777 6.924 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.055 3.457 5.584 1.00 0.00 H new